For BMRB entry 25562: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.951 -0.521 RESID 52 (S): C 172.144 172.144 175.102 -2.958 RESID 52 (S): CA 58.527 58.527 60.246 -1.720 RESID 52 (S): CB 63.946 63.946 64.561 -0.615 RESID 53 (G): N 110.774 110.774 111.630 -0.856 RESID 53 (G): C 170.744 170.744 172.139 -1.395 RESID 53 (G): CA 45.110 45.110 44.036 1.074 RESID 53 (G): H 8.471 8.471 8.276 0.195 RESID 54 (F): N 120.775 120.775 121.719 -0.944 RESID 54 (F): HA 4.640 4.640 4.826 -0.186 RESID 54 (F): C 171.437 171.437 173.754 -2.317 RESID 54 (F): CA 55.790 55.790 55.781 0.010 RESID 54 (F): CB 39.224 39.224 40.242 -1.018 RESID 54 (F): H 8.047 8.047 8.140 -0.093 RESID 55 (P): HA 4.479 4.479 4.571 -0.092 RESID 55 (P): C 174.390 174.390 176.247 -1.857 RESID 55 (P): CA 63.452 63.452 62.976 0.476 RESID 55 (P): CB 32.207 32.207 31.534 0.673 RESID 56 (T): N 113.925 113.925 118.128 -4.203 RESID 56 (T): HA 4.340 4.340 4.435 -0.095 RESID 56 (T): C 172.146 172.146 174.252 -2.106 RESID 56 (T): CA 61.752 61.752 62.010 -0.258 RESID 56 (T): CB 70.179 70.179 69.235 0.944 RESID 56 (T): H 8.264 8.264 8.423 -0.159 RESID 57 (S): N 117.375 117.375 116.798 0.577 RESID 57 (S): HA 4.438 4.438 4.641 -0.203 RESID 57 (S): C 172.095 172.095 173.533 -1.438 RESID 57 (S): CA 58.676 58.676 58.267 0.409 RESID 57 (S): CB 63.957 63.957 64.093 -0.136 RESID 57 (S): H 8.323 8.323 8.017 0.306 RESID 58 (E): N 122.504 122.504 122.051 0.453 RESID 58 (E): HA 4.233 4.233 4.568 -0.335 RESID 58 (E): C 173.336 173.336 175.371 -2.035 RESID 58 (E): CA 56.854 56.854 56.280 0.574 RESID 58 (E): CB 30.463 30.463 30.256 0.206 RESID 58 (E): H 8.449 8.449 8.426 0.023 RESID 59 (D): N 120.563 120.563 120.206 0.357 RESID 59 (D): HA 4.521 4.521 4.744 -0.223 RESID 59 (D): C 173.225 173.225 174.723 -1.498 RESID 59 (D): CA 54.406 54.406 53.892 0.513 RESID 59 (D): CB 41.335 41.335 41.474 -0.139 RESID 59 (D): H 8.167 8.167 7.707 0.460 RESID 60 (F): N 120.793 120.793 123.476 -2.683 RESID 60 (F): HA 4.626 4.626 4.817 -0.191 RESID 60 (F): C 172.838 172.838 175.553 -2.715 RESID 60 (F): CA 57.735 57.735 57.110 0.625 RESID 60 (F): CB 39.727 39.727 39.508 0.219 RESID 60 (F): H 8.088 8.088 8.560 -0.472 RESID 61 (T): N 119.640 119.640 120.540 -0.900 RESID 61 (T): HA 4.491 4.491 4.644 -0.153 RESID 61 (T): C 169.676 169.676 173.074 -3.398 RESID 61 (T): CA 59.981 59.981 60.093 -0.112 RESID 61 (T): CB 70.028 70.028 69.093 0.936 RESID 61 (T): H 8.018 8.018 8.209 -0.191 RESID 62 (P): HA 4.329 4.329 4.572 -0.243 RESID 62 (P): C 174.240 174.240 176.646 -2.406 RESID 62 (P): CA 63.183 63.183 62.671 0.512 RESID 62 (P): CB 32.342 32.342 31.106 1.236 RESID 63 (K): N 122.264 122.264 122.558 -0.294 RESID 63 (K): HA 4.272 4.272 4.245 0.027 RESID 63 (K): C 174.038 174.038 176.919 -2.881 RESID 63 (K): CA 56.222 56.222 56.672 -0.450 RESID 63 (K): CB 33.296 33.296 32.544 0.752 RESID 63 (K): H 8.444 8.444 8.187 0.257 RESID 64 (E): N 122.351 122.351 121.030 1.321 RESID 64 (E): HA 4.258 4.258 4.348 -0.090 RESID 64 (E): C 174.233 174.233 176.169 -1.936 RESID 64 (E): CA 56.873 56.873 56.178 0.695 RESID 64 (E): CB 30.414 30.414 29.096 1.319 RESID 64 (E): H 8.480 8.480 7.968 0.512 RESID 65 (G): N 110.469 110.469 113.637 -3.168 RESID 65 (G): C 171.200 171.200 173.579 -2.379 RESID 65 (G): CA 45.165 45.165 45.438 -0.273 RESID 65 (G): H 8.469 8.469 8.444 0.025 RESID 66 (S): N 116.744 116.744 117.982 -1.238 RESID 66 (S): HA 4.764 4.764 4.894 -0.130 RESID 66 (S): C 170.460 170.460 173.576 -3.116 RESID 66 (S): CA 56.478 56.478 56.558 -0.080 RESID 66 (S): CB 63.693 63.693 64.176 -0.483 RESID 66 (S): H 8.201 8.201 8.167 0.034 RESID 67 (P): HA 4.386 4.386 4.243 0.143 RESID 67 (P): C 173.857 173.857 175.773 -1.916 RESID 67 (P): CA 63.281 63.281 63.446 -0.165 RESID 67 (P): CB 32.098 32.098 32.111 -0.013 RESID 68 (Y): N 120.095 120.095 113.631 6.464 RESID 68 (Y): HA 4.492 4.492 4.721 -0.229 RESID 68 (Y): C 172.715 172.715 177.160 -4.445 RESID 68 (Y): CA 58.093 58.093 56.566 1.527 RESID 68 (Y): CB 39.015 39.015 41.346 -2.331 RESID 68 (Y): H 8.082 8.082 7.428 0.654 RESID 69 (E): N 123.930 123.930 116.502 7.428 RESID 69 (E): HA 4.215 4.215 3.608 0.607 RESID 69 (E): C 172.254 172.254 175.278 -3.024 RESID 69 (E): CA 55.675 55.675 58.181 -2.506 RESID 69 (E): CB 31.093 31.093 28.969 2.124 RESID 69 (E): H 7.923 7.923 8.941 -1.018 RESID 70 (A): N 127.077 127.077 121.993 5.084 RESID 70 (A): HA 4.451 4.451 4.010 0.441 RESID 70 (A): C 172.765 172.765 175.336 -2.571 RESID 70 (A): CA 50.567 50.567 52.055 -1.488 RESID 70 (A): CB 18.263 18.263 17.872 0.391 RESID 70 (A): H 8.181 8.181 8.117 0.064 RESID 71 (P): HA 4.359 4.359 4.233 0.126 RESID 71 (P): C 173.821 173.821 176.693 -2.872 RESID 71 (P): CA 62.961 62.961 64.579 -1.618 RESID 71 (P): CB 32.176 32.176 32.175 0.001 RESID 72 (V): N 120.354 120.354 115.095 5.259 RESID 72 (V): HA 4.016 4.016 3.875 0.141 RESID 72 (V): C 172.842 172.842 175.962 -3.120 RESID 72 (V): CA 62.143 62.143 62.707 -0.564 RESID 72 (V): CB 33.027 33.027 31.828 1.199 RESID 72 (V): H 8.086 8.086 7.572 0.514 RESID 73 (Y): N 125.130 125.130 118.272 6.858 RESID 73 (Y): HA 4.618 4.618 4.720 -0.102 RESID 73 (Y): C 171.991 171.991 174.957 -2.966 RESID 73 (Y): CA 57.616 57.616 56.621 0.995 RESID 73 (Y): CB 39.321 39.321 39.927 -0.606 RESID 73 (Y): H 8.282 8.282 7.588 0.694 RESID 74 (I): N 126.556 126.556 123.053 3.503 RESID 74 (I): HA 4.371 4.371 4.217 0.154 RESID 74 (I): C 171.383 171.383 175.077 -3.694 RESID 74 (I): CA 58.034 58.034 59.852 -1.818 RESID 74 (I): CB 38.997 38.997 37.977 1.020 RESID 74 (I): H 8.070 8.070 8.551 -0.481 RESID 75 (P): HA 4.200 4.200 4.307 -0.107 RESID 75 (P): C 174.350 174.350 176.345 -1.995 RESID 75 (P): CA 63.424 63.424 63.820 -0.396 RESID 75 (P): CB 32.296 32.296 31.623 0.673 RESID 76 (E): N 120.037 120.037 119.158 0.879 RESID 76 (E): HA 4.190 4.190 4.298 -0.108 RESID 76 (E): C 173.531 173.531 175.463 -1.932 RESID 76 (E): CA 57.027 57.027 56.110 0.917 RESID 76 (E): CB 30.427 30.427 30.268 0.159 RESID 76 (E): H 8.437 8.437 7.792 0.645 RESID 77 (D): N 120.575 120.575 116.802 3.773 RESID 77 (D): HA 4.588 4.588 4.671 -0.083 RESID 77 (D): C 173.044 173.044 175.645 -2.601 RESID 77 (D): CA 54.336 54.336 53.782 0.554 RESID 77 (D): CB 41.020 41.020 41.261 -0.241 RESID 77 (D): H 8.335 8.335 8.263 0.072 RESID 78 (I): N 122.111 122.111 119.026 3.085 RESID 78 (I): HA 4.455 4.455 4.516 -0.061 RESID 78 (I): C 171.247 171.247 173.973 -2.726 RESID 78 (I): CA 58.394 58.394 57.950 0.444 RESID 78 (I): CB 39.184 39.184 37.598 1.586 RESID 78 (I): H 7.719 7.719 7.673 0.046 RESID 79 (P): HA 4.463 4.463 4.741 -0.278 RESID 79 (P): C 173.022 173.022 175.558 -2.536 RESID 79 (P): CA 62.999 62.999 63.117 -0.118 RESID 79 (P): CB 31.525 31.525 31.468 0.057 RESID 80 (I): N 123.157 123.157 121.973 1.184 RESID 80 (I): HA 4.274 4.274 4.824 -0.550 RESID 80 (I): C 170.580 170.580 173.754 -3.174 RESID 80 (I): CA 57.508 57.508 57.188 0.320 RESID 80 (I): CB 41.706 41.706 39.310 2.396 RESID 80 (I): H 8.064 8.064 8.111 -0.047 RESID 81 (P): HA 4.302 4.302 4.552 -0.250 RESID 81 (P): C 173.267 173.267 178.256 -4.989 RESID 81 (P): CA 63.302 63.302 62.649 0.653 RESID 81 (P): CB 32.515 32.515 32.491 0.024 RESID 82 (A): N 120.041 120.041 125.547 -5.506 RESID 82 (A): HA 4.109 4.109 3.839 0.270 RESID 82 (A): C 174.993 174.993 178.245 -3.252 RESID 82 (A): CA 54.203 54.203 54.558 -0.355 RESID 82 (A): CB 18.889 18.889 18.688 0.201 RESID 82 (A): H 8.198 8.198 8.618 -0.420 RESID 83 (D): N 112.789 112.789 117.210 -4.421 RESID 83 (D): HA 4.058 4.058 4.061 -0.003 RESID 83 (D): C 170.378 170.378 175.070 -4.692 RESID 83 (D): CA 54.467 54.467 57.203 -2.736 RESID 83 (D): CB 40.043 40.043 40.176 -0.133 RESID 83 (D): H 7.979 7.979 8.150 -0.171 RESID 84 (F): N 116.398 116.398 114.170 2.228 RESID 84 (F): HA 5.321 5.321 4.667 0.654 RESID 84 (F): C 170.082 170.082 174.943 -4.861 RESID 84 (F): CA 55.924 55.924 55.983 -0.059 RESID 84 (F): CB 43.805 43.805 41.142 2.663 RESID 84 (F): H 7.815 7.815 7.351 0.464 RESID 85 (E): N 114.685 114.685 122.420 -7.735 RESID 85 (E): HA 4.749 4.749 4.704 0.045 RESID 85 (E): C 171.666 171.666 174.376 -2.710 RESID 85 (E): CA 54.438 54.438 54.536 -0.098 RESID 85 (E): CB 33.788 33.788 33.324 0.464 RESID 85 (E): H 8.975 8.975 8.753 0.222 RESID 86 (L): N 123.010 123.010 128.235 -5.225 RESID 86 (L): HA 5.643 5.643 4.517 1.126 RESID 86 (L): C 174.140 174.140 175.834 -1.694 RESID 86 (L): CA 53.490 53.490 54.731 -1.241 RESID 86 (L): CB 43.065 43.065 43.441 -0.376 RESID 86 (L): H 8.676 8.676 8.784 -0.108 RESID 87 (R): N 119.397 119.397 122.890 -3.493 RESID 87 (R): HA 4.443 4.443 4.523 -0.080 RESID 87 (R): C 173.059 173.059 174.452 -1.393 RESID 87 (R): CA 55.249 55.249 54.626 0.623 RESID 87 (R): CB 32.472 32.472 31.791 0.680 RESID 87 (R): H 8.625 8.625 8.147 0.478 RESID 88 (E): N 124.841 124.841 123.563 1.278 RESID 88 (E): HA 4.040 4.040 4.504 -0.464 RESID 88 (E): C 173.449 173.449 175.826 -2.377 RESID 88 (E): CA 59.203 59.203 57.153 2.050 RESID 88 (E): CB 30.222 30.222 29.811 0.411 RESID 88 (E): H 8.901 8.901 8.764 0.137 RESID 89 (S): N 120.127 120.127 118.917 1.210 RESID 89 (S): HA 3.839 3.839 4.698 -0.859 RESID 89 (S): CA 56.325 56.325 59.081 -2.756 RESID 89 (S): CB 63.971 63.971 65.725 -1.754 RESID 89 (S): H 9.243 9.243 8.629 0.614 RESID 90 (S): C 172.661 172.661 174.680 -2.019 RESID 90 (S): CA 60.661 60.661 58.660 2.001 RESID 90 (S): CB 64.349 64.349 63.954 0.395 RESID 90 (S): H 8.819 8.819 8.565 0.254 RESID 91 (I): N 128.603 128.603 118.408 10.195 RESID 91 (I): CA 56.852 56.852 59.531 -2.679 RESID 91 (I): CB 35.456 35.456 37.089 -1.633 RESID 91 (I): H 9.136 9.136 8.390 0.746 RESID 92 (P): HA 4.363 4.363 4.403 -0.040 RESID 92 (P): C 175.824 175.824 177.432 -1.608 RESID 92 (P): CA 64.222 64.222 64.433 -0.211 RESID 92 (P): CB 31.742 31.742 31.632 0.110 RESID 93 (G): N 112.339 112.339 111.647 0.692 RESID 93 (G): C 172.267 172.267 174.119 -1.852 RESID 93 (G): CA 45.870 45.870 45.146 0.724 RESID 93 (G): H 8.867 8.867 8.727 0.140 RESID 94 (A): N 122.525 122.525 124.065 -1.540 RESID 94 (A): HA 4.183 4.183 4.564 -0.381 RESID 94 (A): C 174.910 174.910 176.765 -1.855 RESID 94 (A): CA 54.196 54.196 52.357 1.839 RESID 94 (A): CB 19.762 19.762 21.287 -1.525 RESID 94 (A): H 7.717 7.717 7.682 0.035 RESID 95 (G): N 105.191 105.191 106.166 -0.975 RESID 95 (G): C 170.989 170.989 173.618 -2.629 RESID 95 (G): CA 44.292 44.292 45.024 -0.732 RESID 95 (G): H 8.240 8.240 8.188 0.052 RESID 96 (L): N 123.649 123.649 119.104 4.545 RESID 96 (L): HA 4.108 4.108 4.552 -0.444 RESID 96 (L): C 173.988 173.988 175.858 -1.870 RESID 96 (L): CA 55.745 55.745 54.429 1.316 RESID 96 (L): CB 43.589 43.589 41.991 1.598 RESID 96 (L): H 8.738 8.738 7.452 1.286 RESID 97 (G): N 109.780 109.780 106.599 3.181 RESID 97 (G): C 169.167 169.167 172.583 -3.416 RESID 97 (G): CA 43.700 43.700 45.532 -1.832 RESID 97 (G): H 8.817 8.817 8.437 0.380 RESID 98 (V): N 118.981 118.981 115.011 3.970 RESID 98 (V): HA 4.758 4.758 5.041 -0.283 RESID 98 (V): C 171.337 171.337 174.340 -3.003 RESID 98 (V): CA 62.239 62.239 60.019 2.220 RESID 98 (V): CB 33.959 33.959 35.193 -1.234 RESID 98 (V): H 8.789 8.789 8.123 0.666 RESID 99 (W): N 127.030 127.030 125.502 1.528 RESID 99 (W): HA 5.021 5.021 5.296 -0.275 RESID 99 (W): C 173.710 173.710 175.823 -2.113 RESID 99 (W): CA 55.577 55.577 56.001 -0.424 RESID 99 (W): CB 30.688 30.688 30.264 0.424 RESID 99 (W): H 9.475 9.475 9.452 0.023 RESID 100 (A): N 124.398 124.398 128.066 -3.668 RESID 100 (A): HA 4.596 4.596 4.532 0.064 RESID 100 (A): C 177.712 177.712 177.380 0.332 RESID 100 (A): CA 53.541 53.541 52.270 1.270 RESID 100 (A): CB 19.977 19.977 19.376 0.601 RESID 100 (A): H 8.891 8.891 8.893 -0.002 RESID 101 (K): N 120.235 120.235 123.838 -3.603 RESID 101 (K): HA 4.503 4.503 4.310 0.193 RESID 101 (K): C 172.284 172.284 176.203 -3.919 RESID 101 (K): CA 56.091 56.091 56.385 -0.294 RESID 101 (K): CB 32.425 32.425 32.133 0.292 RESID 101 (K): H 8.691 8.691 8.460 0.231 RESID 102 (R): N 116.561 116.561 116.608 -0.047 RESID 102 (R): HA 4.602 4.602 4.489 0.113 RESID 102 (R): C 169.909 169.909 174.672 -4.763 RESID 102 (R): CA 53.700 53.700 53.905 -0.205 RESID 102 (R): CB 32.645 32.645 32.991 -0.346 RESID 102 (R): H 7.701 7.701 7.358 0.343 RESID 103 (K): N 118.794 118.794 120.342 -1.548 RESID 103 (K): HA 4.626 4.626 4.494 0.132 RESID 103 (K): C 174.856 174.856 175.475 -0.619 RESID 103 (K): CA 56.208 56.208 55.237 0.971 RESID 103 (K): CB 33.104 33.104 31.889 1.215 RESID 103 (K): H 8.233 8.233 8.466 -0.233 RESID 104 (M): N 126.735 126.735 124.491 2.244 RESID 104 (M): HA 4.761 4.761 4.996 -0.235 RESID 104 (M): C 172.149 172.149 176.328 -4.179 RESID 104 (M): CA 53.856 53.856 55.361 -1.505 RESID 104 (M): CB 35.235 35.235 34.653 0.582 RESID 104 (M): H 9.428 9.428 8.494 0.934 RESID 105 (E): N 122.936 122.936 118.617 4.319 RESID 105 (E): HA 4.487 4.487 4.604 -0.117 RESID 105 (E): C 173.409 173.409 174.566 -1.157 RESID 105 (E): CA 54.831 54.831 54.639 0.192 RESID 105 (E): CB 32.214 32.214 32.503 -0.289 RESID 105 (E): H 9.056 9.056 8.770 0.286 RESID 106 (A): N 122.378 122.378 123.022 -0.644 RESID 106 (A): HA 3.587 3.587 4.093 -0.506 RESID 106 (A): C 175.534 175.534 178.087 -2.553 RESID 106 (A): CA 53.751 53.751 53.194 0.557 RESID 106 (A): CB 17.499 17.499 17.953 -0.454 RESID 106 (A): H 8.491 8.491 8.652 -0.161 RESID 107 (G): N 111.815 111.815 113.044 -1.229 RESID 107 (G): C 172.387 172.387 174.105 -1.718 RESID 107 (G): CA 44.818 44.818 44.772 0.046 RESID 107 (G): H 8.969 8.969 8.521 0.448 RESID 108 (E): N 121.862 121.862 119.898 1.964 RESID 108 (E): HA 4.209 4.209 4.364 -0.155 RESID 108 (E): C 172.323 172.323 175.039 -2.716 RESID 108 (E): CA 59.041 59.041 55.811 3.230 RESID 108 (E): CB 30.801 30.801 31.081 -0.280 RESID 108 (E): H 7.978 7.978 7.439 0.539 RESID 109 (R): N 120.380 120.380 121.035 -0.655 RESID 109 (R): HA 5.452 5.452 5.326 0.126 RESID 109 (R): C 172.971 172.971 175.146 -2.175 RESID 109 (R): CA 54.884 54.884 54.896 -0.012 RESID 109 (R): CB 34.180 34.180 32.505 1.675 RESID 109 (R): H 8.607 8.607 8.576 0.031 RESID 110 (L): N 122.879 122.879 120.810 2.069 RESID 110 (L): HA 5.020 5.020 4.710 0.310 RESID 110 (L): C 172.972 172.972 176.590 -3.618 RESID 110 (L): CA 53.961 53.961 53.495 0.466 RESID 110 (L): CB 45.416 45.416 43.315 2.101 RESID 110 (L): H 9.389 9.389 8.981 0.408 RESID 111 (G): N 108.477 108.477 106.571 1.906 RESID 111 (G): C 168.520 168.520 171.693 -3.173 RESID 111 (G): CA 43.599 43.599 44.916 -1.317 RESID 111 (G): H 8.877 8.877 7.903 0.974 RESID 112 (P): HA 3.858 3.858 4.557 -0.699 RESID 112 (P): CA 62.473 62.473 62.297 0.176 RESID 112 (P): CB 35.305 35.305 32.880 2.425 RESID 113 (C): N 118.717 118.717 119.106 -0.389 RESID 113 (C): HA 4.290 4.290 4.326 -0.036 RESID 113 (C): C 171.349 171.349 173.840 -2.491 RESID 113 (C): CA 58.331 58.331 60.159 -1.828 RESID 113 (C): CB 28.656 28.656 29.231 -0.575 RESID 113 (C): H 8.701 8.701 8.099 0.602 RESID 114 (V): N 122.343 122.343 116.522 5.821 RESID 114 (V): HA 4.142 4.142 4.399 -0.257 RESID 114 (V): CA 62.188 62.188 61.058 1.130 RESID 114 (V): CB 32.921 32.921 31.103 1.818 RESID 114 (V): H 8.237 8.237 7.637 0.600 RESID 115 (V): N 123.058 123.058 126.009 -2.951 RESID 115 (V): HA 4.139 4.139 4.316 -0.177 RESID 115 (V): C 172.743 172.743 175.498 -2.755 RESID 115 (V): CA 61.879 61.879 60.643 1.236 RESID 115 (V): CB 33.370 33.370 31.028 2.342 RESID 115 (V): H 8.049 8.049 8.220 -0.171 RESID 116 (V): N 124.810 124.810 121.420 3.390 RESID 116 (V): HA 4.390 4.390 3.845 0.545 RESID 116 (V): C 171.398 171.398 174.782 -3.384 RESID 116 (V): CA 59.689 59.689 62.624 -2.935 RESID 116 (V): CB 33.203 33.203 30.494 2.709 RESID 116 (V): H 8.253 8.253 7.933 0.320 RESID 117 (P): HA 4.354 4.354 4.590 -0.236 RESID 117 (P): C 173.835 173.835 177.279 -3.444 RESID 117 (P): CA 62.992 62.992 64.587 -1.595 RESID 117 (P): CB 32.213 32.213 32.312 -0.099 RESID 118 (R): N 121.257 121.257 116.376 4.881 RESID 118 (R): HA 4.225 4.225 4.637 -0.412 RESID 118 (R): C 173.724 173.724 176.037 -2.313 RESID 118 (R): CA 56.202 56.202 55.661 0.541 RESID 118 (R): CB 31.270 31.270 31.793 -0.523 RESID 118 (R): H 8.287 8.287 7.956 0.331 RESID 119 (A): N 124.909 124.909 121.598 3.311 RESID 119 (A): HA 4.240 4.240 4.791 -0.551 RESID 119 (A): C 174.636 174.636 175.222 -0.586 RESID 119 (A): CA 52.548 52.548 51.002 1.546 RESID 119 (A): CB 19.435 19.435 21.569 -2.134 RESID 119 (A): H 8.344 8.344 8.185 0.159 RESID 120 (A): N 123.145 123.145 119.838 3.307 RESID 120 (A): HA 4.237 4.237 4.953 -0.716 RESID 120 (A): C 174.814 174.814 176.253 -1.439 RESID 120 (A): CA 52.503 52.503 51.886 0.617 RESID 120 (A): CB 19.607 19.607 20.752 -1.145 RESID 120 (A): H 8.144 8.144 8.148 -0.004 RESID 121 (A): N 122.898 122.898 126.770 -3.872 RESID 121 (A): HA 4.276 4.276 4.226 0.050 RESID 121 (A): C 174.877 174.877 177.599 -2.722 RESID 121 (A): CA 52.526 52.526 54.268 -1.742 RESID 121 (A): CB 19.652 19.652 19.637 0.015 RESID 121 (A): H 8.175 8.175 8.786 -0.611 RESID 122 (K): N 120.199 120.199 117.128 3.071 RESID 122 (K): HA 4.288 4.288 4.448 -0.160 RESID 122 (K): C 174.079 174.079 177.943 -3.864 RESID 122 (K): CA 56.340 56.340 57.183 -0.843 RESID 122 (K): CB 33.465 33.465 34.104 -0.639 RESID 122 (K): H 8.270 8.270 8.026 0.244 RESID 123 (E): N 121.574 121.574 115.782 5.792 RESID 123 (E): HA 4.149 4.149 4.536 -0.387 RESID 123 (E): C 174.001 174.001 176.156 -2.155 RESID 123 (E): CA 57.163 57.163 57.103 0.060 RESID 123 (E): CB 30.195 30.195 31.392 -1.197 RESID 123 (E): H 8.510 8.510 8.460 0.050 RESID 124 (T): N 112.720 112.720 110.277 2.443 RESID 124 (T): HA 4.237 4.237 4.378 -0.141 RESID 124 (T): C 171.486 171.486 172.276 -0.790 RESID 124 (T): CA 61.710 61.710 62.295 -0.585 RESID 124 (T): CB 69.961 69.961 69.730 0.231 RESID 124 (T): H 7.874 7.874 7.709 0.165 RESID 125 (D): N 122.220 122.220 119.631 2.589 RESID 125 (D): HA 4.531 4.531 4.553 -0.022 RESID 125 (D): C 173.272 173.272 177.683 -4.411 RESID 125 (D): CA 54.486 54.486 55.207 -0.721 RESID 125 (D): CB 41.310 41.310 41.294 0.016 RESID 125 (D): H 8.138 8.138 7.889 0.249 RESID 126 (F): N 120.262 120.262 118.097 2.165 RESID 126 (F): HA 4.494 4.494 4.090 0.404 RESID 126 (F): C 173.581 173.581 174.373 -0.792 RESID 126 (F): CA 58.198 58.198 60.805 -2.607 RESID 126 (F): CB 39.511 39.511 38.533 0.978 RESID 126 (F): H 8.129 8.129 8.582 -0.453 RESID 127 (G): N 110.244 110.244 105.371 4.873 RESID 127 (G): C 171.544 171.544 175.666 -4.122 RESID 127 (G): CA 45.653 45.653 44.136 1.518 RESID 127 (G): H 8.274 8.274 8.327 -0.053 RESID 128 (W): N 120.677 120.677 120.945 -0.268 RESID 128 (W): HA 4.583 4.583 4.554 0.029 RESID 128 (W): C 173.767 173.767 176.248 -2.481 RESID 128 (W): CA 57.759 57.759 59.406 -1.647 RESID 128 (W): CB 29.746 29.746 28.233 1.513 RESID 128 (W): H 7.854 7.854 8.306 -0.452 RESID 129 (E): N 121.560 121.560 113.638 7.922 RESID 129 (E): HA 4.104 4.104 4.065 0.039 RESID 129 (E): C 173.635 173.635 177.113 -3.478 RESID 129 (E): CA 57.240 57.240 56.301 0.939 RESID 129 (E): CB 30.324 30.324 30.674 -0.350 RESID 129 (E): H 8.399 8.399 7.314 1.085 RESID 130 (Q): N 120.507 120.507 118.108 2.399 RESID 130 (Q): HA 4.217 4.217 4.194 0.023 RESID 130 (Q): C 173.104 173.104 175.014 -1.910 RESID 130 (Q): CA 56.195 56.195 56.467 -0.272 RESID 130 (Q): CB 29.658 29.658 30.380 -0.722 RESID 130 (Q): H 8.117 8.117 7.420 0.697 RESID 131 (I): N 121.917 121.917 116.686 5.231 RESID 131 (I): HA 4.127 4.127 4.457 -0.330 RESID 131 (I): C 173.479 173.479 174.578 -1.099 RESID 131 (I): CA 61.418 61.418 59.972 1.446 RESID 131 (I): CB 38.753 38.753 39.369 -0.616 RESID 131 (I): H 8.043 8.043 8.832 -0.789 RESID 132 (L): N 125.652 125.652 118.688 6.964 RESID 132 (L): HA 4.435 4.435 4.680 -0.245 RESID 132 (L): C 174.619 174.619 175.254 -0.635 RESID 132 (L): CA 55.161 55.161 54.915 0.246 RESID 132 (L): CB 42.404 42.404 45.925 -3.521 RESID 132 (L): H 8.266 8.266 8.103 0.163 RESID 133 (T): N 114.237 114.237 113.476 0.761 RESID 133 (T): HA 4.231 4.231 4.494 -0.263 RESID 133 (T): C 171.483 171.483 174.757 -3.274 RESID 133 (T): CA 61.850 61.850 62.070 -0.220 RESID 133 (T): CB 70.011 70.011 69.294 0.717 RESID 133 (T): H 8.031 8.031 8.375 -0.344 RESID 134 (D): N 122.360 122.360 120.071 2.289 RESID 134 (D): HA 4.616 4.616 4.725 -0.109 RESID 134 (D): C 173.418 173.418 175.760 -2.342 RESID 134 (D): CA 54.601 54.601 55.424 -0.823 RESID 134 (D): CB 41.288 41.288 43.273 -1.986 RESID 134 (D): H 8.288 8.288 7.806 0.482 RESID 135 (V): N 119.071 119.071 119.326 -0.255 RESID 135 (V): HA 4.105 4.105 3.837 0.268 RESID 135 (V): C 173.372 173.372 174.709 -1.337 RESID 135 (V): CA 62.340 62.340 63.245 -0.905 RESID 135 (V): CB 33.053 33.053 31.604 1.449 RESID 135 (V): H 7.934 7.934 8.311 -0.377 RESID 136 (E): N 124.266 124.266 118.119 6.147 RESID 136 (E): HA 4.293 4.293 4.361 -0.068 RESID 136 (E): C 173.594 173.594 175.637 -2.043 RESID 136 (E): CA 56.651 56.651 55.535 1.116 RESID 136 (E): CB 30.613 30.613 30.370 0.243 RESID 136 (E): H 8.385 8.385 7.975 0.410 RESID 137 (V): N 121.477 121.477 117.755 3.722 RESID 137 (V): HA 4.126 4.126 3.963 0.163 RESID 137 (V): C 173.356 173.356 176.507 -3.151 RESID 137 (V): CA 62.187 62.187 63.637 -1.450 RESID 137 (V): CB 33.140 33.140 31.797 1.343 RESID 137 (V): H 8.139 8.139 8.307 -0.168 RESID 138 (S): N 120.905 120.905 116.628 4.277 RESID 138 (S): HA 4.342 4.342 4.671 -0.329 RESID 138 (S): C 170.251 170.251 172.141 -1.890 RESID 138 (S): CA 56.286 56.286 56.749 -0.463 RESID 138 (S): CB 63.474 63.474 63.731 -0.257 RESID 138 (S): H 8.429 8.429 7.845 0.584 RESID 139 (P): HA 4.410 4.410 4.395 0.015 RESID 139 (P): C 174.425 174.425 176.590 -2.165 RESID 139 (P): CA 63.588 63.588 63.045 0.543 RESID 139 (P): CB 32.235 32.235 32.113 0.122 RESID 140 (Q): N 120.148 120.148 122.999 -2.851 RESID 140 (Q): HA 4.269 4.269 3.930 0.339 RESID 140 (Q): C 173.522 173.522 175.885 -2.363 RESID 140 (Q): CA 56.195 56.195 57.559 -1.364 RESID 140 (Q): CB 29.695 29.695 29.053 0.642 RESID 140 (Q): H 8.407 8.407 8.675 -0.268 RESID 141 (E): N 121.906 121.906 115.718 6.188 RESID 141 (E): HA 4.255 4.255 4.005 0.250 RESID 141 (E): C 174.411 174.411 176.110 -1.699 RESID 141 (E): CA 57.066 57.066 56.952 0.114 RESID 141 (E): CB 30.239 30.239 29.629 0.610 RESID 141 (E): H 8.372 8.372 8.099 0.273 RESID 142 (G): N 109.893 109.893 107.379 2.514 RESID 142 (G): C 171.415 171.415 174.780 -3.365 RESID 142 (G): CA 45.483 45.483 44.916 0.567 RESID 142 (G): H 8.439 8.439 8.140 0.299 RESID 143 (C): N 118.750 118.750 119.569 -0.819 RESID 143 (C): HA 4.523 4.523 4.437 0.086 RESID 143 (C): C 172.064 172.064 175.412 -3.348 RESID 143 (C): CA 58.616 58.616 60.707 -2.091 RESID 143 (C): CB 28.303 28.303 26.716 1.587 RESID 143 (C): H 8.129 8.129 8.260 -0.131 RESID 144 (I): N 123.351 123.351 118.876 4.475 RESID 144 (I): HA 4.242 4.242 3.999 0.243 RESID 144 (I): C 173.736 173.736 174.930 -1.194 RESID 144 (I): CA 61.464 61.464 62.352 -0.888 RESID 144 (I): CB 38.870 38.870 37.887 0.983 RESID 144 (I): H 8.283 8.283 7.793 0.490 RESID 145 (T): N 119.093 119.093 119.732 -0.639 RESID 145 (T): HA 4.311 4.311 4.483 -0.172 RESID 145 (T): C 171.494 171.494 174.172 -2.678 RESID 145 (T): CA 62.220 62.220 60.783 1.437 RESID 145 (T): CB 69.808 69.808 69.846 -0.038 RESID 145 (T): H 8.223 8.223 8.006 0.217 RESID 146 (K): N 124.629 124.629 125.522 -0.893 RESID 146 (K): HA 4.374 4.374 4.452 -0.078 RESID 146 (K): C 173.611 173.611 176.466 -2.855 RESID 146 (K): CA 56.308 56.308 56.791 -0.483 RESID 146 (K): CB 33.454 33.454 32.857 0.597 RESID 146 (K): H 8.297 8.297 8.728 -0.431 RESID 147 (I): N 122.693 122.693 118.551 4.142 RESID 147 (I): HA 4.176 4.176 4.140 0.036 RESID 147 (I): C 173.623 173.623 175.469 -1.846 RESID 147 (I): CA 61.363 61.363 61.072 0.291 RESID 147 (I): CB 38.938 38.938 38.245 0.693 RESID 147 (I): H 8.246 8.246 7.906 0.340 RESID 148 (S): N 119.456 119.456 114.294 5.162 RESID 148 (S): HA 4.436 4.436 4.635 -0.199 RESID 148 (S): C 171.932 171.932 173.256 -1.324 RESID 148 (S): CA 58.526 58.526 56.769 1.757 RESID 148 (S): CB 64.030 64.030 64.940 -0.910 RESID 148 (S): H 8.302 8.302 8.091 0.211 RESID 149 (E): N 123.074 123.074 119.825 3.249 RESID 149 (E): HA 4.266 4.266 4.294 -0.028 RESID 149 (E): C 173.430 173.430 175.791 -2.361 RESID 149 (E): CA 56.990 56.990 57.331 -0.341 RESID 149 (E): CB 30.644 30.644 30.392 0.252 RESID 149 (E): H 8.458 8.458 8.604 -0.146 RESID 150 (D): N 120.974 120.974 120.170 0.804 RESID 150 (D): HA 4.594 4.594 4.822 -0.228 RESID 150 (D): C 173.710 173.710 176.631 -2.921 RESID 150 (D): CA 54.358 54.358 54.337 0.021 RESID 150 (D): CB 41.292 41.292 42.176 -0.884 RESID 150 (D): H 8.335 8.335 8.575 -0.240 RESID 151 (L): N 123.113 123.113 119.745 3.368 RESID 151 (L): HA 4.282 4.282 4.565 -0.283 RESID 151 (L): C 175.545 175.545 176.617 -1.072 RESID 151 (L): CA 55.707 55.707 55.520 0.187 RESID 151 (L): CB 42.160 42.160 42.672 -0.512 RESID 151 (L): H 8.232 8.232 7.987 0.245 RESID 152 (G): N 109.218 109.218 107.015 2.203 RESID 152 (G): C 171.965 171.965 175.272 -3.307 RESID 152 (G): CA 45.758 45.758 44.824 0.934 RESID 152 (G): H 8.459 8.459 8.721 -0.262 RESID 153 (S): N 115.453 115.453 116.340 -0.887 RESID 153 (S): HA 4.400 4.400 4.357 0.043 RESID 153 (S): C 172.166 172.166 175.362 -3.196 RESID 153 (S): CA 58.773 58.773 59.811 -1.038 RESID 153 (S): CB 64.029 64.029 63.197 0.832 RESID 153 (S): H 8.101 8.101 8.533 -0.432 RESID 154 (E): N 122.670 122.670 117.298 5.372 RESID 154 (E): HA 4.238 4.238 4.448 -0.210 RESID 154 (E): C 173.872 173.872 174.610 -0.738 RESID 154 (E): CA 57.202 57.202 56.472 0.730 RESID 154 (E): CB 30.209 30.209 31.090 -0.881 RESID 154 (E): H 8.544 8.544 8.228 0.316 RESID 155 (K): N 121.098 121.098 119.457 1.641 RESID 155 (K): HA 4.217 4.217 4.350 -0.133 RESID 155 (K): C 173.533 173.533 174.667 -1.134 RESID 155 (K): CA 56.645 56.645 55.594 1.051 RESID 155 (K): CB 33.184 33.184 31.317 1.867 RESID 155 (K): H 8.129 8.129 7.665 0.464 RESID 156 (F): N 120.374 120.374 119.179 1.195 RESID 156 (F): HA 4.639 4.639 4.551 0.088 RESID 156 (F): C 172.778 172.778 176.602 -3.824 RESID 156 (F): CA 57.750 57.750 56.451 1.299 RESID 156 (F): CB 39.923 39.923 40.032 -0.109 RESID 156 (F): H 8.115 8.115 7.760 0.355 RESID 157 (C): N 121.137 121.137 123.972 -2.835 RESID 157 (C): HA 4.517 4.517 4.932 -0.415 RESID 157 (C): C 171.695 171.695 175.598 -3.903 RESID 157 (C): CA 58.322 58.322 58.278 0.044 RESID 157 (C): CB 28.452 28.452 26.225 2.227 RESID 157 (C): H 8.217 8.217 8.755 -0.538 RESID 158 (V): N 122.426 122.426 125.599 -3.173 RESID 158 (V): HA 4.066 4.066 3.772 0.294 RESID 158 (V): C 173.053 173.053 177.080 -4.027 RESID 158 (V): CA 62.512 62.512 65.416 -2.904 RESID 158 (V): CB 33.068 33.068 31.910 1.158 RESID 158 (V): H 8.245 8.245 8.474 -0.229 RESID 159 (D): N 123.630 123.630 117.209 6.421 RESID 159 (D): HA 4.585 4.585 4.585 -0.000 RESID 159 (D): C 173.728 173.728 175.138 -1.410 RESID 159 (D): CA 54.344 54.344 54.809 -0.465 RESID 159 (D): CB 41.618 41.618 41.977 -0.359 RESID 159 (D): H 8.302 8.302 8.476 -0.174 RESID 160 (A): N 125.219 125.219 120.606 4.613 RESID 160 (A): HA 4.213 4.213 4.516 -0.303 RESID 160 (A): C 175.395 175.395 176.241 -0.846 RESID 160 (A): CA 53.357 53.357 53.242 0.115 RESID 160 (A): CB 19.170 19.170 19.667 -0.497 RESID 160 (A): H 8.337 8.337 8.356 -0.019 RESID 161 (N): N 116.445 116.445 119.609 -3.164 RESID 161 (N): HA 4.653 4.653 5.269 -0.616 RESID 161 (N): C 173.038 173.038 175.634 -2.596 RESID 161 (N): CA 53.804 53.804 52.834 0.970 RESID 161 (N): CB 38.993 38.993 37.898 1.095 RESID 161 (N): H 8.413 8.413 8.328 0.085 RESID 162 (Q): N 119.852 119.852 117.412 2.440 RESID 162 (Q): HA 4.283 4.283 4.498 -0.215 RESID 162 (Q): C 173.449 173.449 174.853 -1.404 RESID 162 (Q): CA 56.338 56.338 56.380 -0.042 RESID 162 (Q): CB 29.469 29.469 30.537 -1.068 RESID 162 (Q): H 8.093 8.093 7.810 0.283 RESID 163 (A): N 124.311 124.311 119.054 5.257 RESID 163 (A): HA 4.294 4.294 4.664 -0.370 RESID 163 (A): C 175.716 175.716 175.555 0.161 RESID 163 (A): CA 53.327 53.327 52.107 1.220 RESID 163 (A): CB 19.322 19.322 21.702 -2.380 RESID 163 (A): H 8.287 8.287 7.877 0.410 RESID 164 (G): N 107.761 107.761 107.535 0.226 RESID 164 (G): C 171.927 171.927 173.024 -1.097 RESID 164 (G): CA 45.689 45.689 45.810 -0.122 RESID 164 (G): H 8.357 8.357 8.309 0.048 RESID 165 (A): N 123.681 123.681 124.981 -1.300 RESID 165 (A): HA 4.290 4.290 4.577 -0.287 RESID 165 (A): C 175.624 175.624 177.312 -1.688 RESID 165 (A): CA 53.518 53.518 50.740 2.778 RESID 165 (A): CB 19.295 19.295 19.952 -0.657 RESID 165 (A): H 8.203 8.203 8.581 -0.378 RESID 166 (G): N 106.409 106.409 106.055 0.354 RESID 166 (G): C 172.334 172.334 174.636 -2.302 RESID 166 (G): CA 45.586 45.586 45.795 -0.209 RESID 166 (G): H 8.459 8.459 8.371 0.088 RESID 167 (S): N 116.445 116.445 113.873 2.572 RESID 167 (S): HA 4.280 4.280 4.400 -0.120 RESID 167 (S): C 172.937 172.937 175.509 -2.572 RESID 167 (S): CA 60.394 60.394 60.166 0.228 RESID 167 (S): CB 63.792 63.792 63.908 -0.116 RESID 167 (S): H 8.067 8.067 8.347 -0.280 RESID 168 (W): N 121.206 121.206 119.226 1.980 RESID 168 (W): HA 4.290 4.290 4.758 -0.468 RESID 168 (W): C 173.360 173.360 177.386 -4.026 RESID 168 (W): CA 58.193 58.193 57.186 1.007 RESID 168 (W): CB 27.867 27.867 28.529 -0.662 RESID 168 (W): H 8.188 8.188 8.443 -0.255 RESID 169 (L): N 119.610 119.610 119.944 -0.334 RESID 169 (L): HA 3.184 3.184 3.364 -0.180 RESID 169 (L): C 176.140 176.140 177.782 -1.642 RESID 169 (L): CA 57.390 57.390 56.536 0.854 RESID 169 (L): CB 41.436 41.436 40.536 0.900 RESID 169 (L): H 6.611 6.611 7.279 -0.668 RESID 170 (K): N 116.702 116.702 115.481 1.221 RESID 170 (K): HA 3.988 3.988 3.925 0.063 RESID 170 (K): C 173.714 173.714 177.006 -3.292 RESID 170 (K): CA 57.649 57.649 57.548 0.101 RESID 170 (K): CB 31.578 31.578 31.121 0.457 RESID 170 (K): H 7.538 7.538 7.611 -0.073 RESID 171 (Y): N 118.331 118.331 116.703 1.628 RESID 171 (Y): HA 4.151 4.151 4.462 -0.311 RESID 171 (Y): C 171.181 171.181 175.705 -4.524 RESID 171 (Y): CA 59.410 59.410 59.188 0.222 RESID 171 (Y): CB 38.753 38.753 39.331 -0.578 RESID 171 (Y): H 7.541 7.541 7.558 -0.017 RESID 172 (I): N 117.899 117.899 121.067 -3.168 RESID 172 (I): HA 3.853 3.853 4.246 -0.393 RESID 172 (I): C 174.361 174.361 175.068 -0.707 RESID 172 (I): CA 63.362 63.362 61.627 1.734 RESID 172 (I): CB 37.455 37.455 36.622 0.833 RESID 172 (I): H 6.845 6.845 7.181 -0.336 RESID 173 (R): N 130.233 130.233 126.740 3.493 RESID 173 (R): HA 4.298 4.298 4.665 -0.367 RESID 173 (R): H 9.231 9.231 7.551 1.680 RESID 174 (V): N 118.466 118.466 120.129 -1.663 RESID 174 (V): HA 4.353 4.353 4.027 0.326 RESID 174 (V): C 173.392 173.392 176.641 -3.249 RESID 174 (V): CA 60.996 60.996 62.788 -1.792 RESID 174 (V): CB 32.766 32.766 32.046 0.720 RESID 174 (V): H 7.786 7.786 8.391 -0.605 RESID 175 (A): N 127.025 127.025 128.916 -1.891 RESID 175 (A): HA 4.157 4.157 4.324 -0.167 RESID 175 (A): C 174.953 174.953 177.475 -2.522 RESID 175 (A): CA 51.798 51.798 52.090 -0.292 RESID 175 (A): CB 20.074 20.074 19.664 0.410 RESID 175 (A): H 8.472 8.472 8.306 0.166 RESID 176 (C): N 119.623 119.623 117.663 1.960 RESID 176 (C): HA 4.415 4.415 4.340 0.075 RESID 176 (C): C 172.459 172.459 174.277 -1.818 RESID 176 (C): CA 60.590 60.590 58.990 1.600 RESID 176 (C): CB 28.088 28.088 27.525 0.563 RESID 176 (C): H 9.365 9.365 8.359 1.006 RESID 177 (S): N 113.602 113.602 114.700 -1.098 RESID 177 (S): HA 4.589 4.589 4.632 -0.043 RESID 177 (S): C 171.947 171.947 173.774 -1.827 RESID 177 (S): CA 56.587 56.587 56.504 0.083 RESID 177 (S): CB 65.483 65.483 65.499 -0.016 RESID 177 (S): H 8.067 8.067 7.569 0.498 RESID 178 (C): HA 3.963 3.963 4.324 -0.361 RESID 178 (C): CA 60.671 60.671 60.261 0.410 RESID 178 (C): CB 27.058 27.058 27.506 -0.448 RESID 178 (C): H 8.728 8.728 8.885 -0.157 RESID 179 (D): N 120.127 120.127 120.591 -0.464 RESID 179 (D): HA 4.386 4.386 4.485 -0.099 RESID 179 (D): CA 56.665 56.665 56.328 0.337 RESID 179 (D): CB 40.846 40.846 40.332 0.514 RESID 179 (D): H 8.083 8.083 8.559 -0.476 RESID 180 (D): N 115.812 115.812 117.079 -1.267 RESID 180 (D): HA 4.592 4.592 4.690 -0.098 RESID 180 (D): C 172.912 172.912 175.005 -2.093 RESID 180 (D): CA 53.916 53.916 53.904 0.012 RESID 180 (D): CB 41.785 41.785 40.466 1.319 RESID 180 (D): H 7.563 7.563 8.258 -0.695 RESID 181 (Q): N 118.433 118.433 120.829 -2.396 RESID 181 (Q): HA 3.784 3.784 4.240 -0.456 RESID 181 (Q): C 172.582 172.582 174.893 -2.311 RESID 181 (Q): CA 56.333 56.333 56.324 0.009 RESID 181 (Q): CB 28.935 28.935 28.601 0.334 RESID 181 (Q): H 7.008 7.008 7.413 -0.405 RESID 182 (N): N 118.522 118.522 122.820 -4.298 RESID 182 (N): HA 4.615 4.615 4.735 -0.120 RESID 182 (N): CA 53.392 53.392 52.583 0.809 RESID 182 (N): CB 39.505 39.505 38.956 0.549 RESID 182 (N): H 8.833 8.833 8.363 0.470 RESID 183 (L): N 119.730 119.730 118.867 0.863 RESID 183 (L): HA 5.054 5.054 5.041 0.013 RESID 183 (L): CA 53.692 53.692 53.744 -0.052 RESID 183 (L): CB 47.653 47.653 43.654 3.999 RESID 183 (L): H 8.068 8.068 7.705 0.363 RESID 184 (T): N 115.683 115.683 117.248 -1.565 RESID 184 (T): HA 4.431 4.431 4.892 -0.461 RESID 184 (T): C 170.257 170.257 172.672 -2.415 RESID 184 (T): CA 59.674 59.674 60.533 -0.859 RESID 184 (T): CB 71.541 71.541 71.788 -0.247 RESID 184 (T): H 9.113 9.113 8.085 1.028 RESID 185 (M): N 123.282 123.282 125.835 -2.553 RESID 185 (M): HA 5.156 5.156 4.719 0.437 RESID 185 (M): C 172.619 172.619 174.139 -1.520 RESID 185 (M): CA 55.632 55.632 54.651 0.981 RESID 185 (M): CB 35.096 35.096 36.301 -1.206 RESID 185 (M): H 8.449 8.449 8.429 0.020 RESID 186 (C): N 120.292 120.292 122.831 -2.539 RESID 186 (C): HA 4.925 4.925 4.794 0.131 RESID 186 (C): C 168.950 168.950 172.961 -4.011 RESID 186 (C): CA 56.433 56.433 57.576 -1.143 RESID 186 (C): CB 31.289 31.289 30.784 0.505 RESID 186 (C): H 9.194 9.194 9.119 0.075 RESID 187 (Q): N 122.693 122.693 128.193 -5.500 RESID 187 (Q): HA 5.298 5.298 4.991 0.307 RESID 187 (Q): C 172.800 172.800 174.923 -2.123 RESID 187 (Q): CA 54.869 54.869 55.018 -0.149 RESID 187 (Q): CB 31.012 31.012 30.469 0.543 RESID 187 (Q): H 8.701 8.701 8.723 -0.022 RESID 188 (I): N 126.644 126.644 128.241 -1.597 RESID 188 (I): HA 4.259 4.259 4.398 -0.139 RESID 188 (I): C 173.465 173.465 176.055 -2.590 RESID 188 (I): CA 61.016 61.016 58.925 2.091 RESID 188 (I): CB 40.103 40.103 36.867 3.236 RESID 188 (I): H 9.013 9.013 8.935 0.078 RESID 189 (S): N 124.370 124.370 124.241 0.129 RESID 189 (S): HA 3.955 3.955 4.082 -0.127 RESID 189 (S): CA 59.616 59.616 59.642 -0.026 RESID 189 (S): CB 61.866 61.866 62.438 -0.572 RESID 189 (S): H 9.346 9.346 9.462 -0.116 RESID 190 (E): N 115.111 115.111 113.313 1.798 RESID 190 (E): HA 3.982 3.982 3.867 0.115 RESID 190 (E): C 172.624 172.624 174.617 -1.993 RESID 190 (E): CA 57.580 57.580 58.069 -0.488 RESID 190 (E): CB 28.437 28.437 29.087 -0.650 RESID 190 (E): H 8.668 8.668 8.885 -0.217 RESID 191 (Q): N 118.304 118.304 117.414 0.890 RESID 191 (Q): HA 4.642 4.642 4.537 0.105 RESID 191 (Q): C 171.399 171.399 174.257 -2.858 RESID 191 (Q): CA 54.788 54.788 54.243 0.545 RESID 191 (Q): CB 32.559 32.559 30.909 1.650 RESID 191 (Q): H 7.982 7.982 7.545 0.437 RESID 192 (I): N 121.711 121.711 124.063 -2.352 RESID 192 (I): HA 4.690 4.690 4.098 0.592 RESID 192 (I): C 172.023 172.023 175.232 -3.209 RESID 192 (I): CA 59.866 59.866 60.472 -0.606 RESID 192 (I): CB 38.634 38.634 37.217 1.417 RESID 192 (I): H 8.600 8.600 8.275 0.325 RESID 193 (Y): N 123.373 123.373 127.724 -4.351 RESID 193 (Y): HA 4.842 4.842 5.152 -0.310 RESID 193 (Y): C 172.382 172.382 175.150 -2.768 RESID 193 (Y): CA 56.652 56.652 56.277 0.375 RESID 193 (Y): CB 42.325 42.325 43.128 -0.803 RESID 193 (Y): H 8.824 8.824 8.680 0.144 RESID 194 (Y): N 117.887 117.887 122.351 -4.464 RESID 194 (Y): HA 5.531 5.531 4.768 0.763 RESID 194 (Y): C 172.598 172.598 174.869 -2.271 RESID 194 (Y): CA 55.513 55.513 56.488 -0.975 RESID 194 (Y): CB 40.378 40.378 38.835 1.543 RESID 194 (Y): H 9.007 9.007 8.946 0.061 RESID 195 (K): N 123.103 123.103 125.062 -1.959 RESID 195 (K): HA 5.191 5.191 5.438 -0.247 RESID 195 (K): C 172.668 172.668 174.766 -2.098 RESID 195 (K): CA 54.606 54.606 53.809 0.797 RESID 195 (K): CB 36.390 36.390 36.102 0.288 RESID 195 (K): H 9.183 9.183 8.137 1.046 RESID 196 (V): N 127.455 127.455 122.527 4.928 RESID 196 (V): HA 4.463 4.463 4.397 0.066 RESID 196 (V): C 176.096 176.096 177.299 -1.203 RESID 196 (V): CA 63.280 63.280 60.323 2.957 RESID 196 (V): CB 32.058 32.058 33.099 -1.041 RESID 196 (V): H 9.069 9.069 8.171 0.898 RESID 197 (I): N 122.707 122.707 121.903 0.804 RESID 197 (I): HA 4.559 4.559 4.021 0.538 RESID 197 (I): C 172.052 172.052 175.505 -3.453 RESID 197 (I): CA 61.542 61.542 63.026 -1.484 RESID 197 (I): CB 39.597 39.597 38.172 1.425 RESID 197 (I): H 8.640 8.640 8.672 -0.032 RESID 198 (K): N 121.505 121.505 117.163 4.342 RESID 198 (K): HA 4.540 4.540 4.509 0.031 RESID 198 (K): C 169.146 169.146 174.589 -5.443 RESID 198 (K): CA 54.808 54.808 53.963 0.845 RESID 198 (K): CB 35.295 35.295 34.737 0.558 RESID 198 (K): H 7.667 7.667 7.638 0.029 RESID 199 (D): N 118.530 118.530 119.599 -1.069 RESID 199 (D): HA 4.624 4.624 4.442 0.182 RESID 199 (D): C 173.737 173.737 175.364 -1.627 RESID 199 (D): CA 55.834 55.834 54.794 1.040 RESID 199 (D): CB 40.823 40.823 40.436 0.387 RESID 199 (D): H 8.183 8.183 8.448 -0.265 RESID 200 (I): N 124.517 124.517 121.919 2.598 RESID 200 (I): HA 4.196 4.196 4.287 -0.091 RESID 200 (I): C 172.934 172.934 174.790 -1.856 RESID 200 (I): CA 61.457 61.457 60.072 1.385 RESID 200 (I): CB 41.101 41.101 40.733 0.368 RESID 200 (I): H 8.867 8.867 7.995 0.872 RESID 201 (E): N 126.092 126.092 127.694 -1.602 RESID 201 (E): HA 4.531 4.531 4.513 0.018 RESID 201 (E): C 170.707 170.707 175.122 -4.415 RESID 201 (E): CA 53.819 53.819 53.968 -0.149 RESID 201 (E): CB 29.076 29.076 29.197 -0.121 RESID 201 (E): H 8.614 8.614 8.543 0.071 RESID 202 (P): HA 3.721 3.721 4.188 -0.467 RESID 202 (P): C 175.467 175.467 177.117 -1.650 RESID 202 (P): CA 63.251 63.251 63.922 -0.671 RESID 202 (P): CB 30.901 30.901 31.988 -1.087 RESID 203 (G): N 110.177 110.177 109.572 0.605 RESID 203 (G): C 171.585 171.585 172.848 -1.263 RESID 203 (G): CA 45.220 45.220 45.108 0.112 RESID 203 (G): H 8.901 8.901 8.255 0.646 RESID 204 (E): N 119.732 119.732 120.010 -0.278 RESID 204 (E): HA 4.855 4.855 4.738 0.117 RESID 204 (E): C 172.035 172.035 174.384 -2.349 RESID 204 (E): CA 55.747 55.747 54.349 1.398 RESID 204 (E): CB 31.856 31.856 32.368 -0.512 RESID 204 (E): H 7.792 7.792 7.504 0.288 RESID 205 (E): N 124.742 124.742 125.564 -0.822 RESID 205 (E): HA 3.550 3.550 4.802 -1.252 RESID 205 (E): C 173.941 173.941 175.191 -1.250 RESID 205 (E): CA 56.032 56.032 55.047 0.985 RESID 205 (E): CB 28.944 28.944 30.990 -2.046 RESID 205 (E): H 7.828 7.828 8.841 -1.013 RESID 206 (L): N 130.316 130.316 127.562 2.754 RESID 206 (L): HA 4.338 4.338 4.723 -0.385 RESID 206 (L): C 171.987 171.987 175.059 -3.072 RESID 206 (L): CA 56.335 56.335 53.609 2.726 RESID 206 (L): CB 41.774 41.774 42.255 -0.481 RESID 206 (L): H 8.901 8.901 8.589 0.312 RESID 207 (L): N 124.376 124.376 124.032 0.344 RESID 207 (L): HA 5.718 5.718 4.754 0.964 RESID 207 (L): CA 53.666 53.666 53.714 -0.048 RESID 207 (L): CB 48.044 48.044 43.984 4.060 RESID 207 (L): H 9.386 9.386 8.180 1.206 RESID 208 (V): N 122.377 122.377 118.672 3.705 RESID 208 (V): HA 4.922 4.922 4.174 0.748 RESID 208 (V): C 173.067 173.067 173.971 -0.904 RESID 208 (V): CA 58.885 58.885 59.104 -0.219 RESID 208 (V): CB 35.485 35.485 35.507 -0.022 RESID 208 (V): H 8.586 8.586 8.163 0.423 RESID 209 (H): N 121.738 121.738 122.812 -1.074 RESID 209 (H): HA 4.669 4.669 4.662 0.007 RESID 209 (H): CA 57.335 57.335 54.874 2.461 RESID 209 (H): CB 33.049 33.049 28.448 4.601 RESID 209 (H): H 7.493 7.493 8.343 -0.850 RESID 210 (V): N 122.649 122.649 123.716 -1.067 RESID 210 (V): HA 4.126 4.126 4.266 -0.140 RESID 210 (V): CA 61.717 61.717 59.917 1.800 RESID 210 (V): CB 33.667 33.667 35.497 -1.830 RESID 210 (V): H 7.818 7.818 8.145 -0.327 RESID 211 (K): N 125.347 125.347 125.291 0.056 RESID 211 (K): HA 4.203 4.203 4.063 0.140 RESID 211 (K): C 173.651 173.651 176.850 -3.199 RESID 211 (K): CA 56.847 56.847 58.932 -2.085 RESID 211 (K): CB 33.181 33.181 32.422 0.759 RESID 211 (K): H 8.472 8.472 8.731 -0.259 RESID 212 (E): N 122.227 122.227 116.644 5.583 RESID 212 (E): HA 4.219 4.219 4.325 -0.106 RESID 212 (E): C 174.153 174.153 176.132 -1.979 RESID 212 (E): CA 57.040 57.040 55.816 1.224 RESID 212 (E): CB 30.321 30.321 28.406 1.915 RESID 212 (E): H 8.540 8.540 8.244 0.296 RESID 213 (G): N 109.660 109.660 106.844 2.816 RESID 213 (G): C 170.776 170.776 172.568 -1.792 RESID 213 (G): CA 45.483 45.483 45.529 -0.046 RESID 213 (G): H 8.331 8.331 7.998 0.333 RESID 214 (V): N 118.747 118.747 123.367 -4.620 RESID 214 (V): HA 4.034 4.034 4.732 -0.698 RESID 214 (V): C 172.551 172.551 173.504 -0.953 RESID 214 (V): CA 62.180 62.180 63.963 -1.783 RESID 214 (V): CB 33.058 33.058 33.388 -0.330 RESID 214 (V): H 7.622 7.622 8.838 -1.216 RESID 215 (Y): N 124.188 124.188 118.636 5.552 RESID 215 (Y): HA 4.841 4.841 4.776 0.065 RESID 215 (Y): C 171.523 171.523 173.190 -1.667 RESID 215 (Y): CA 55.538 55.538 59.410 -3.872 RESID 215 (Y): CB 38.556 38.556 38.552 0.004 RESID 215 (Y): H 8.234 8.234 7.959 0.275 RESID 216 (P): HA 4.396 4.396 4.459 -0.063 RESID 216 (P): C 173.693 173.693 178.212 -4.519 RESID 216 (P): CA 63.337 63.337 62.325 1.012 RESID 216 (P): CB 32.156 32.156 32.483 -0.327 RESID 217 (L): N 121.790 121.790 120.594 1.196 RESID 217 (L): HA 4.269 4.269 4.070 0.199 RESID 217 (L): C 175.250 175.250 179.553 -4.303 RESID 217 (L): CA 55.794 55.794 58.327 -2.533 RESID 217 (L): CB 42.285 42.285 41.558 0.727 RESID 217 (L): H 8.181 8.181 8.724 -0.543 RESID 218 (G): N 109.749 109.749 103.006 6.743 RESID 218 (G): C 171.426 171.426 175.287 -3.861 RESID 218 (G): CA 45.467 45.467 46.243 -0.777 RESID 218 (G): H 8.430 8.430 8.562 -0.132 RESID 219 (T): N 113.890 113.890 116.156 -2.266 RESID 219 (T): HA 4.129 4.129 4.213 -0.084 RESID 219 (T): C 171.502 171.502 174.372 -2.870 RESID 219 (T): CA 61.997 61.997 63.551 -1.554 RESID 219 (T): CB 70.147 70.147 69.421 0.726 RESID 219 (T): H 7.926 7.926 7.568 0.358 RESID 220 (V): N 124.217 124.217 124.014 0.203 RESID 220 (V): HA 4.345 4.345 4.163 0.182 RESID 220 (V): C 171.356 171.356 175.103 -3.747 RESID 220 (V): CA 59.847 59.847 60.949 -1.101 RESID 220 (V): CB 32.863 32.863 31.542 1.321 RESID 220 (V): H 8.189 8.189 7.506 0.683 RESID 221 (P): HA 4.529 4.529 4.322 0.207 RESID 221 (P): CA 61.629 61.629 65.816 -4.187 RESID 221 (P): CB 31.107 31.107 30.159 0.948 RESID 222 (P): HA 4.401 4.401 4.283 0.118 RESID 222 (P): C 174.879 174.879 177.170 -2.291 RESID 222 (P): CA 63.236 63.236 63.651 -0.415 RESID 222 (P): CB 32.283 32.283 31.917 0.366 RESID 223 (G): N 108.858 108.858 105.099 3.759 RESID 223 (G): C 171.515 171.515 173.013 -1.498 RESID 223 (G): CA 45.372 45.372 45.036 0.336 RESID 223 (G): H 8.399 8.399 7.821 0.578 RESID 224 (L): N 121.511 121.511 119.468 2.043 RESID 224 (L): HA 4.355 4.355 4.845 -0.490 RESID 224 (L): C 174.390 174.390 175.988 -1.598 RESID 224 (L): CA 55.296 55.296 55.952 -0.656 RESID 224 (L): CB 42.614 42.614 42.662 -0.048 RESID 224 (L): H 8.077 8.077 7.766 0.311 RESID 225 (D): N 121.091 121.091 117.956 3.135 RESID 225 (D): HA 4.604 4.604 4.627 -0.023 RESID 225 (D): C 172.452 172.452 176.353 -3.901 RESID 225 (D): CA 54.462 54.462 54.310 0.152 RESID 225 (D): CB 41.353 41.353 41.604 -0.251 RESID 225 (D): H 8.411 8.411 8.407 0.004 N HA C CA CB H RESID 53 (G): -0.856 ----- -1.395 1.074 ----- 0.195 RESID 54 (F): -0.944 -0.186 -2.317 0.010 -1.018 -0.093 RESID 55 (P): ----- -0.092 -1.857 0.476 0.673 ----- RESID 56 (T): -4.203 -0.095 -2.106 -0.258 0.944 -0.159 RESID 57 (S): 0.577 -0.203 -1.438 0.409 -0.136 0.306 RESID 58 (E): 0.453 -0.335 -2.035 0.574 0.206 0.023 RESID 59 (D): 0.357 -0.223 -1.498 0.513 -0.139 0.460 RESID 60 (F): -2.683 -0.191 -2.715 0.625 0.219 -0.472 RESID 61 (T): -0.900 -0.153 -3.398 -0.112 0.936 -0.191 RESID 62 (P): ----- -0.243 -2.406 0.512 1.236 ----- RESID 63 (K): -0.294 0.027 -2.881 -0.450 0.752 0.257 RESID 64 (E): 1.321 -0.090 -1.936 0.695 1.319 0.512 RESID 65 (G): -3.168 ----- -2.379 -0.273 ----- 0.025 RESID 66 (S): -1.238 -0.130 -3.116 -0.080 -0.483 0.034 RESID 67 (P): ----- 0.143 -1.916 -0.165 -0.013 ----- RESID 68 (Y): 6.464 -0.229 -4.445 1.527 -2.331 0.654 RESID 69 (E): 7.428 0.607 -3.024 -2.506 2.124 -1.018 RESID 70 (A): 5.084 0.441 -2.571 -1.488 0.391 0.064 RESID 71 (P): ----- 0.126 -2.872 -1.618 0.001 ----- RESID 72 (V): 5.259 0.141 -3.120 -0.564 1.199 0.514 RESID 73 (Y): 6.858 -0.102 -2.966 0.995 -0.606 0.694 RESID 74 (I): 3.503 0.154 -3.694 -1.818 1.020 -0.481 RESID 75 (P): ----- -0.107 -1.995 -0.396 0.673 ----- RESID 76 (E): 0.879 -0.108 -1.932 0.917 0.159 0.645 RESID 77 (D): 3.773 -0.083 -2.601 0.554 -0.241 0.072 RESID 78 (I): 3.085 -0.061 -2.726 0.444 1.586 0.046 RESID 79 (P): ----- -0.278 -2.536 -0.118 0.057 ----- RESID 80 (I): 1.184 -0.550 -3.174 0.320 2.396 -0.047 RESID 81 (P): ----- -0.250 -4.989 0.653 0.024 ----- RESID 82 (A): -5.506 0.270 -3.252 -0.355 0.201 -0.420 RESID 83 (D): -4.421 -0.003 -4.692 -2.736 -0.133 -0.171 RESID 84 (F): 2.228 0.654 -4.861 -0.059 2.663 0.464 RESID 85 (E): -7.735 0.045 -2.710 -0.098 0.464 0.222 RESID 86 (L): -5.225 1.126 -1.694 -1.241 -0.376 -0.108 RESID 87 (R): -3.493 -0.080 -1.393 0.623 0.680 0.478 RESID 88 (E): 1.278 -0.464 -2.377 2.050 0.411 0.137 RESID 89 (S): 1.210 -0.859 ----- -2.756 -1.754 0.614 RESID 90 (S): ----- ----- -2.019 2.001 0.395 0.254 RESID 91 (I): 10.195 ----- ----- -2.679 -1.633 0.746 RESID 92 (P): ----- -0.040 -1.608 -0.211 0.110 ----- RESID 93 (G): 0.692 ----- -1.852 0.724 ----- 0.140 RESID 94 (A): -1.540 -0.381 -1.855 1.839 -1.525 0.035 RESID 95 (G): -0.975 ----- -2.629 -0.732 ----- 0.052 RESID 96 (L): 4.545 -0.444 -1.870 1.316 1.598 1.286 RESID 97 (G): 3.181 ----- -3.416 -1.832 ----- 0.380 RESID 98 (V): 3.970 -0.283 -3.003 2.220 -1.234 0.666 RESID 99 (W): 1.528 -0.275 -2.113 -0.424 0.424 0.023 RESID 100 (A): -3.668 0.064 0.332 1.270 0.601 -0.002 RESID 101 (K): -3.603 0.193 -3.919 -0.294 0.292 0.231 RESID 102 (R): -0.047 0.113 -4.763 -0.205 -0.346 0.343 RESID 103 (K): -1.548 0.132 -0.619 0.971 1.215 -0.233 RESID 104 (M): 2.244 -0.235 -4.179 -1.505 0.582 0.934 RESID 105 (E): 4.319 -0.117 -1.157 0.192 -0.289 0.286 RESID 106 (A): -0.644 -0.506 -2.553 0.557 -0.454 -0.161 RESID 107 (G): -1.229 ----- -1.718 0.046 ----- 0.448 RESID 108 (E): 1.964 -0.155 -2.716 3.230 -0.280 0.539 RESID 109 (R): -0.655 0.126 -2.175 -0.012 1.675 0.031 RESID 110 (L): 2.069 0.310 -3.618 0.466 2.101 0.408 RESID 111 (G): 1.906 ----- -3.173 -1.317 ----- 0.974 RESID 112 (P): ----- -0.699 ----- 0.176 2.425 ----- RESID 113 (C): -0.389 -0.036 -2.491 -1.828 -0.575 0.602 RESID 114 (V): 5.821 -0.257 ----- 1.130 1.818 0.600 RESID 115 (V): -2.951 -0.177 -2.755 1.236 2.342 -0.171 RESID 116 (V): 3.390 0.545 -3.384 -2.935 2.709 0.320 RESID 117 (P): ----- -0.236 -3.444 -1.595 -0.099 ----- RESID 118 (R): 4.881 -0.412 -2.313 0.541 -0.523 0.331 RESID 119 (A): 3.311 -0.551 -0.586 1.546 -2.134 0.159 RESID 120 (A): 3.307 -0.716 -1.439 0.617 -1.145 -0.004 RESID 121 (A): -3.872 0.050 -2.722 -1.742 0.015 -0.611 RESID 122 (K): 3.071 -0.160 -3.864 -0.843 -0.639 0.244 RESID 123 (E): 5.792 -0.387 -2.155 0.060 -1.197 0.050 RESID 124 (T): 2.443 -0.141 -0.790 -0.585 0.231 0.165 RESID 125 (D): 2.589 -0.022 -4.411 -0.721 0.016 0.249 RESID 126 (F): 2.165 0.404 -0.792 -2.607 0.978 -0.453 RESID 127 (G): 4.873 ----- -4.122 1.518 ----- -0.053 RESID 128 (W): -0.268 0.029 -2.481 -1.647 1.513 -0.452 RESID 129 (E): 7.922 0.039 -3.478 0.939 -0.350 1.085 RESID 130 (Q): 2.399 0.023 -1.910 -0.272 -0.722 0.697 RESID 131 (I): 5.231 -0.330 -1.099 1.446 -0.616 -0.789 RESID 132 (L): 6.964 -0.245 -0.635 0.246 -3.521 0.163 RESID 133 (T): 0.761 -0.263 -3.274 -0.220 0.717 -0.344 RESID 134 (D): 2.289 -0.109 -2.342 -0.823 -1.986 0.482 RESID 135 (V): -0.255 0.268 -1.337 -0.905 1.449 -0.377 RESID 136 (E): 6.147 -0.068 -2.043 1.116 0.243 0.410 RESID 137 (V): 3.722 0.163 -3.151 -1.450 1.343 -0.168 RESID 138 (S): 4.277 -0.329 -1.890 -0.463 -0.257 0.584 RESID 139 (P): ----- 0.015 -2.165 0.543 0.122 ----- RESID 140 (Q): -2.851 0.339 -2.363 -1.364 0.642 -0.268 RESID 141 (E): 6.188 0.250 -1.699 0.114 0.610 0.273 RESID 142 (G): 2.514 ----- -3.365 0.567 ----- 0.299 RESID 143 (C): -0.819 0.086 -3.348 -2.091 1.587 -0.131 RESID 144 (I): 4.475 0.243 -1.194 -0.888 0.983 0.490 RESID 145 (T): -0.639 -0.172 -2.678 1.437 -0.038 0.217 RESID 146 (K): -0.893 -0.078 -2.855 -0.483 0.597 -0.431 RESID 147 (I): 4.142 0.036 -1.846 0.291 0.693 0.340 RESID 148 (S): 5.162 -0.199 -1.324 1.757 -0.910 0.211 RESID 149 (E): 3.249 -0.028 -2.361 -0.341 0.252 -0.146 RESID 150 (D): 0.804 -0.228 -2.921 0.021 -0.884 -0.240 RESID 151 (L): 3.368 -0.283 -1.072 0.187 -0.512 0.245 RESID 152 (G): 2.203 ----- -3.307 0.934 ----- -0.262 RESID 153 (S): -0.887 0.043 -3.196 -1.038 0.832 -0.432 RESID 154 (E): 5.372 -0.210 -0.738 0.730 -0.881 0.316 RESID 155 (K): 1.641 -0.133 -1.134 1.051 1.867 0.464 RESID 156 (F): 1.195 0.088 -3.824 1.299 -0.109 0.355 RESID 157 (C): -2.835 -0.415 -3.903 0.044 2.227 -0.538 RESID 158 (V): -3.173 0.294 -4.027 -2.904 1.158 -0.229 RESID 159 (D): 6.421 -0.000 -1.410 -0.465 -0.359 -0.174 RESID 160 (A): 4.613 -0.303 -0.846 0.115 -0.497 -0.019 RESID 161 (N): -3.164 -0.616 -2.596 0.970 1.095 0.085 RESID 162 (Q): 2.440 -0.215 -1.404 -0.042 -1.068 0.283 RESID 163 (A): 5.257 -0.370 0.161 1.220 -2.380 0.410 RESID 164 (G): 0.226 ----- -1.097 -0.122 ----- 0.048 RESID 165 (A): -1.300 -0.287 -1.688 2.778 -0.657 -0.378 RESID 166 (G): 0.354 ----- -2.302 -0.209 ----- 0.088 RESID 167 (S): 2.572 -0.120 -2.572 0.228 -0.116 -0.280 RESID 168 (W): 1.980 -0.468 -4.026 1.007 -0.662 -0.255 RESID 169 (L): -0.334 -0.180 -1.642 0.854 0.900 -0.668 RESID 170 (K): 1.221 0.063 -3.292 0.101 0.457 -0.073 RESID 171 (Y): 1.628 -0.311 -4.524 0.222 -0.578 -0.017 RESID 172 (I): -3.168 -0.393 -0.707 1.734 0.833 -0.336 RESID 173 (R): 3.493 -0.367 ----- ----- ----- 1.680 RESID 174 (V): -1.663 0.326 -3.249 -1.792 0.720 -0.605 RESID 175 (A): -1.891 -0.167 -2.522 -0.292 0.410 0.166 RESID 176 (C): 1.960 0.075 -1.818 1.600 0.563 1.006 RESID 177 (S): -1.098 -0.043 -1.827 0.083 -0.016 0.498 RESID 178 (C): ----- -0.361 ----- 0.410 -0.448 -0.157 RESID 179 (D): -0.464 -0.099 ----- 0.337 0.514 -0.476 RESID 180 (D): -1.267 -0.098 -2.093 0.012 1.319 -0.695 RESID 181 (Q): -2.396 -0.456 -2.311 0.009 0.334 -0.405 RESID 182 (N): -4.298 -0.120 ----- 0.809 0.549 0.470 RESID 183 (L): 0.863 0.013 ----- -0.052 3.999 0.363 RESID 184 (T): -1.565 -0.461 -2.415 -0.859 -0.247 1.028 RESID 185 (M): -2.553 0.437 -1.520 0.981 -1.206 0.020 RESID 186 (C): -2.539 0.131 -4.011 -1.143 0.505 0.075 RESID 187 (Q): -5.500 0.307 -2.123 -0.149 0.543 -0.022 RESID 188 (I): -1.597 -0.139 -2.590 2.091 3.236 0.078 RESID 189 (S): 0.129 -0.127 ----- -0.026 -0.572 -0.116 RESID 190 (E): 1.798 0.115 -1.993 -0.488 -0.650 -0.217 RESID 191 (Q): 0.890 0.105 -2.858 0.545 1.650 0.437 RESID 192 (I): -2.352 0.592 -3.209 -0.606 1.417 0.325 RESID 193 (Y): -4.351 -0.310 -2.768 0.375 -0.803 0.144 RESID 194 (Y): -4.464 0.763 -2.271 -0.975 1.543 0.061 RESID 195 (K): -1.959 -0.247 -2.098 0.797 0.288 1.046 RESID 196 (V): 4.928 0.066 -1.203 2.957 -1.041 0.898 RESID 197 (I): 0.804 0.538 -3.453 -1.484 1.425 -0.032 RESID 198 (K): 4.342 0.031 -5.443 0.845 0.558 0.029 RESID 199 (D): -1.069 0.182 -1.627 1.040 0.387 -0.265 RESID 200 (I): 2.598 -0.091 -1.856 1.385 0.368 0.872 RESID 201 (E): -1.602 0.018 -4.415 -0.149 -0.121 0.071 RESID 202 (P): ----- -0.467 -1.650 -0.671 -1.087 ----- RESID 203 (G): 0.605 ----- -1.263 0.112 ----- 0.646 RESID 204 (E): -0.278 0.117 -2.349 1.398 -0.512 0.288 RESID 205 (E): -0.822 -1.252 -1.250 0.985 -2.046 -1.013 RESID 206 (L): 2.754 -0.385 -3.072 2.726 -0.481 0.312 RESID 207 (L): 0.344 0.964 ----- -0.048 4.060 1.206 RESID 208 (V): 3.705 0.748 -0.904 -0.219 -0.022 0.423 RESID 209 (H): -1.074 0.007 ----- 2.461 4.601 -0.850 RESID 210 (V): -1.067 -0.140 ----- 1.800 -1.830 -0.327 RESID 211 (K): 0.056 0.140 -3.199 -2.085 0.759 -0.259 RESID 212 (E): 5.583 -0.106 -1.979 1.224 1.915 0.296 RESID 213 (G): 2.816 ----- -1.792 -0.046 ----- 0.333 RESID 214 (V): -4.620 -0.698 -0.953 -1.783 -0.330 -1.216 RESID 215 (Y): 5.552 0.065 -1.667 -3.872 0.004 0.275 RESID 216 (P): ----- -0.063 -4.519 1.012 -0.327 ----- RESID 217 (L): 1.196 0.199 -4.303 -2.533 0.727 -0.543 RESID 218 (G): 6.743 ----- -3.861 -0.777 ----- -0.132 RESID 219 (T): -2.266 -0.084 -2.870 -1.554 0.726 0.358 RESID 220 (V): 0.203 0.182 -3.747 -1.101 1.321 0.683 RESID 221 (P): ----- 0.207 ----- -4.187 0.948 ----- RESID 222 (P): ----- 0.118 -2.291 -0.415 0.366 ----- RESID 223 (G): 3.759 ----- -1.498 0.336 ----- 0.578 RESID 224 (L): 2.043 -0.490 -1.598 -0.656 -0.048 0.311 RESID 225 (D): 3.135 -0.023 -3.901 0.152 -0.251 0.004 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 156 Average Difference: -1.033 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 188 Average Difference: 0.044 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 2.695 ppm Count: 160 Average Difference: 2.469 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 173 Average Difference: 0.009 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 157 Average Difference: -0.297 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 158 Average Difference: -0.128 +/- 0.463 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.591 -0.161 RESID 52 (S): C 172.144 172.144 174.245 -2.101 RESID 52 (S): CA 58.527 58.527 57.709 0.818 RESID 52 (S): CB 63.946 63.946 62.713 1.233 RESID 53 (G): N 110.774 110.774 111.317 -0.543 RESID 53 (G): C 170.744 170.744 173.630 -2.886 RESID 53 (G): CA 45.110 45.110 45.023 0.087 RESID 53 (G): H 8.471 8.471 8.151 0.320 RESID 54 (F): N 120.775 120.775 118.380 2.395 RESID 54 (F): HA 4.640 4.640 4.221 0.419 RESID 54 (F): C 171.437 171.437 174.380 -2.943 RESID 54 (F): CA 55.790 55.790 56.547 -0.757 RESID 54 (F): CB 39.224 39.224 38.011 1.213 RESID 54 (F): H 8.047 8.047 7.505 0.542 RESID 55 (P): HA 4.479 4.479 4.544 -0.065 RESID 55 (P): C 174.390 174.390 176.572 -2.182 RESID 55 (P): CA 63.452 63.452 62.454 0.998 RESID 55 (P): CB 32.207 32.207 32.555 -0.348 RESID 56 (T): N 113.925 113.925 117.401 -3.476 RESID 56 (T): HA 4.340 4.340 4.557 -0.217 RESID 56 (T): C 172.146 172.146 174.701 -2.555 RESID 56 (T): CA 61.752 61.752 62.066 -0.313 RESID 56 (T): CB 70.179 70.179 69.484 0.695 RESID 56 (T): H 8.264 8.264 8.234 0.030 RESID 57 (S): N 117.375 117.375 120.438 -3.063 RESID 57 (S): HA 4.438 4.438 4.447 -0.009 RESID 57 (S): C 172.095 172.095 174.599 -2.504 RESID 57 (S): CA 58.676 58.676 58.705 -0.029 RESID 57 (S): CB 63.957 63.957 63.882 0.075 RESID 57 (S): H 8.323 8.323 8.551 -0.228 RESID 58 (E): N 122.504 122.504 118.597 3.907 RESID 58 (E): HA 4.233 4.233 4.062 0.171 RESID 58 (E): C 173.336 173.336 175.374 -2.038 RESID 58 (E): CA 56.854 56.854 57.021 -0.167 RESID 58 (E): CB 30.463 30.463 28.649 1.813 RESID 58 (E): H 8.449 8.449 8.715 -0.266 RESID 59 (D): N 120.563 120.563 119.521 1.042 RESID 59 (D): HA 4.521 4.521 4.566 -0.045 RESID 59 (D): C 173.225 173.225 175.540 -2.315 RESID 59 (D): CA 54.406 54.406 55.135 -0.729 RESID 59 (D): CB 41.335 41.335 41.036 0.299 RESID 59 (D): H 8.167 8.167 8.166 0.001 RESID 60 (F): N 120.793 120.793 126.193 -5.400 RESID 60 (F): HA 4.626 4.626 4.823 -0.197 RESID 60 (F): C 172.838 172.838 174.524 -1.686 RESID 60 (F): CA 57.735 57.735 57.651 0.084 RESID 60 (F): CB 39.727 39.727 41.661 -1.935 RESID 60 (F): H 8.088 8.088 8.243 -0.155 RESID 61 (T): N 119.640 119.640 120.307 -0.667 RESID 61 (T): HA 4.491 4.491 4.547 -0.056 RESID 61 (T): C 169.676 169.676 172.364 -2.688 RESID 61 (T): CA 59.981 59.981 59.627 0.354 RESID 61 (T): CB 70.028 70.028 68.663 1.365 RESID 61 (T): H 8.018 8.018 7.594 0.424 RESID 62 (P): HA 4.329 4.329 4.453 -0.124 RESID 62 (P): C 174.240 174.240 176.385 -2.145 RESID 62 (P): CA 63.183 63.183 63.146 0.037 RESID 62 (P): CB 32.342 32.342 31.599 0.743 RESID 63 (K): N 122.264 122.264 123.164 -0.900 RESID 63 (K): HA 4.272 4.272 4.228 0.044 RESID 63 (K): C 174.038 174.038 177.642 -3.604 RESID 63 (K): CA 56.222 56.222 57.150 -0.928 RESID 63 (K): CB 33.296 33.296 32.585 0.711 RESID 63 (K): H 8.444 8.444 8.334 0.110 RESID 64 (E): N 122.351 122.351 120.068 2.283 RESID 64 (E): HA 4.258 4.258 4.369 -0.111 RESID 64 (E): C 174.233 174.233 176.107 -1.874 RESID 64 (E): CA 56.873 56.873 55.598 1.275 RESID 64 (E): CB 30.414 30.414 28.383 2.031 RESID 64 (E): H 8.480 8.480 8.294 0.186 RESID 65 (G): N 110.469 110.469 109.762 0.707 RESID 65 (G): C 171.200 171.200 174.389 -3.189 RESID 65 (G): CA 45.165 45.165 44.902 0.263 RESID 65 (G): H 8.469 8.469 7.391 1.078 RESID 66 (S): N 116.744 116.744 118.038 -1.294 RESID 66 (S): HA 4.764 4.764 4.685 0.079 RESID 66 (S): C 170.460 170.460 172.883 -2.423 RESID 66 (S): CA 56.478 56.478 54.737 1.741 RESID 66 (S): CB 63.693 63.693 63.296 0.397 RESID 66 (S): H 8.201 8.201 8.179 0.022 RESID 67 (P): HA 4.386 4.386 4.527 -0.141 RESID 67 (P): C 173.857 173.857 174.928 -1.071 RESID 67 (P): CA 63.281 63.281 62.837 0.444 RESID 67 (P): CB 32.098 32.098 32.708 -0.610 RESID 68 (Y): N 120.095 120.095 118.155 1.940 RESID 68 (Y): HA 4.492 4.492 4.414 0.078 RESID 68 (Y): C 172.715 172.715 177.116 -4.401 RESID 68 (Y): CA 58.093 58.093 57.940 0.153 RESID 68 (Y): CB 39.015 39.015 40.532 -1.517 RESID 68 (Y): H 8.082 8.082 8.265 -0.183 RESID 69 (E): N 123.930 123.930 118.967 4.963 RESID 69 (E): HA 4.215 4.215 3.963 0.252 RESID 69 (E): C 172.254 172.254 175.337 -3.083 RESID 69 (E): CA 55.675 55.675 59.218 -3.543 RESID 69 (E): CB 31.093 31.093 29.351 1.742 RESID 69 (E): H 7.923 7.923 8.906 -0.983 RESID 70 (A): N 127.077 127.077 118.696 8.381 RESID 70 (A): HA 4.451 4.451 4.523 -0.072 RESID 70 (A): C 172.765 172.765 174.358 -1.593 RESID 70 (A): CA 50.567 50.567 50.836 -0.269 RESID 70 (A): CB 18.263 18.263 19.896 -1.633 RESID 70 (A): H 8.181 8.181 7.808 0.373 RESID 71 (P): HA 4.359 4.359 4.240 0.119 RESID 71 (P): C 173.821 173.821 176.634 -2.813 RESID 71 (P): CA 62.961 62.961 64.989 -2.028 RESID 71 (P): CB 32.176 32.176 32.002 0.174 RESID 72 (V): N 120.354 120.354 113.997 6.357 RESID 72 (V): HA 4.016 4.016 3.961 0.055 RESID 72 (V): C 172.842 172.842 176.014 -3.172 RESID 72 (V): CA 62.143 62.143 62.592 -0.449 RESID 72 (V): CB 33.027 33.027 31.544 1.482 RESID 72 (V): H 8.086 8.086 7.660 0.426 RESID 73 (Y): N 125.130 125.130 118.925 6.205 RESID 73 (Y): HA 4.618 4.618 4.645 -0.027 RESID 73 (Y): C 171.991 171.991 175.544 -3.553 RESID 73 (Y): CA 57.616 57.616 57.050 0.566 RESID 73 (Y): CB 39.321 39.321 39.615 -0.294 RESID 73 (Y): H 8.282 8.282 7.807 0.475 RESID 74 (I): N 126.556 126.556 123.342 3.214 RESID 74 (I): HA 4.371 4.371 4.318 0.053 RESID 74 (I): C 171.383 171.383 175.248 -3.865 RESID 74 (I): CA 58.034 58.034 59.383 -1.349 RESID 74 (I): CB 38.997 38.997 38.123 0.874 RESID 74 (I): H 8.070 8.070 8.514 -0.444 RESID 75 (P): HA 4.200 4.200 4.233 -0.033 RESID 75 (P): C 174.350 174.350 176.973 -2.623 RESID 75 (P): CA 63.424 63.424 64.729 -1.305 RESID 75 (P): CB 32.296 32.296 31.902 0.394 RESID 76 (E): N 120.037 120.037 119.048 0.989 RESID 76 (E): HA 4.190 4.190 4.109 0.081 RESID 76 (E): C 173.531 173.531 176.296 -2.765 RESID 76 (E): CA 57.027 57.027 57.857 -0.830 RESID 76 (E): CB 30.427 30.427 29.921 0.506 RESID 76 (E): H 8.437 8.437 8.122 0.315 RESID 77 (D): N 120.575 120.575 114.447 6.128 RESID 77 (D): HA 4.588 4.588 4.563 0.025 RESID 77 (D): C 173.044 173.044 175.625 -2.581 RESID 77 (D): CA 54.336 54.336 54.528 -0.192 RESID 77 (D): CB 41.020 41.020 41.594 -0.574 RESID 77 (D): H 8.335 8.335 8.194 0.141 RESID 78 (I): N 122.111 122.111 120.804 1.307 RESID 78 (I): HA 4.455 4.455 4.535 -0.080 RESID 78 (I): C 171.247 171.247 174.341 -3.094 RESID 78 (I): CA 58.394 58.394 58.299 0.095 RESID 78 (I): CB 39.184 39.184 37.705 1.479 RESID 78 (I): H 7.719 7.719 7.673 0.046 RESID 79 (P): HA 4.463 4.463 4.720 -0.257 RESID 79 (P): C 173.022 173.022 175.586 -2.564 RESID 79 (P): CA 62.999 62.999 62.725 0.274 RESID 79 (P): CB 31.525 31.525 32.483 -0.958 RESID 80 (I): N 123.157 123.157 116.948 6.209 RESID 80 (I): HA 4.274 4.274 4.834 -0.560 RESID 80 (I): C 170.580 170.580 173.940 -3.360 RESID 80 (I): CA 57.508 57.508 56.806 0.702 RESID 80 (I): CB 41.706 41.706 39.678 2.028 RESID 80 (I): H 8.064 8.064 8.085 -0.021 RESID 81 (P): HA 4.302 4.302 4.502 -0.200 RESID 81 (P): C 173.267 173.267 177.777 -4.510 RESID 81 (P): CA 63.302 63.302 62.434 0.868 RESID 81 (P): CB 32.515 32.515 32.320 0.195 RESID 82 (A): N 120.041 120.041 125.914 -5.873 RESID 82 (A): HA 4.109 4.109 3.921 0.188 RESID 82 (A): C 174.993 174.993 178.147 -3.154 RESID 82 (A): CA 54.203 54.203 54.580 -0.377 RESID 82 (A): CB 18.889 18.889 18.738 0.151 RESID 82 (A): H 8.198 8.198 8.527 -0.329 RESID 83 (D): N 112.789 112.789 115.749 -2.960 RESID 83 (D): HA 4.058 4.058 4.295 -0.237 RESID 83 (D): C 170.378 170.378 174.573 -4.195 RESID 83 (D): CA 54.467 54.467 55.145 -0.678 RESID 83 (D): CB 40.043 40.043 40.723 -0.680 RESID 83 (D): H 7.979 7.979 8.132 -0.153 RESID 84 (F): N 116.398 116.398 116.668 -0.270 RESID 84 (F): HA 5.321 5.321 4.872 0.449 RESID 84 (F): C 170.082 170.082 174.147 -4.065 RESID 84 (F): CA 55.924 55.924 56.167 -0.243 RESID 84 (F): CB 43.805 43.805 42.981 0.824 RESID 84 (F): H 7.815 7.815 7.474 0.341 RESID 85 (E): N 114.685 114.685 118.272 -3.587 RESID 85 (E): HA 4.749 4.749 4.677 0.072 RESID 85 (E): C 171.666 171.666 173.981 -2.315 RESID 85 (E): CA 54.438 54.438 54.472 -0.034 RESID 85 (E): CB 33.788 33.788 33.304 0.483 RESID 85 (E): H 8.975 8.975 9.238 -0.263 RESID 86 (L): N 123.010 123.010 123.699 -0.689 RESID 86 (L): HA 5.643 5.643 4.809 0.834 RESID 86 (L): C 174.140 174.140 175.079 -0.939 RESID 86 (L): CA 53.490 53.490 54.025 -0.535 RESID 86 (L): CB 43.065 43.065 45.237 -2.172 RESID 86 (L): H 8.676 8.676 8.514 0.162 RESID 87 (R): N 119.397 119.397 121.786 -2.389 RESID 87 (R): HA 4.443 4.443 4.614 -0.171 RESID 87 (R): C 173.059 173.059 174.441 -1.382 RESID 87 (R): CA 55.249 55.249 54.950 0.299 RESID 87 (R): CB 32.472 32.472 32.147 0.325 RESID 87 (R): H 8.625 8.625 8.615 0.010 RESID 88 (E): N 124.841 124.841 123.106 1.735 RESID 88 (E): HA 4.040 4.040 4.346 -0.306 RESID 88 (E): C 173.449 173.449 175.799 -2.350 RESID 88 (E): CA 59.203 59.203 57.218 1.985 RESID 88 (E): CB 30.222 30.222 29.386 0.836 RESID 88 (E): H 8.901 8.901 8.697 0.204 RESID 89 (S): N 120.127 120.127 118.212 1.915 RESID 89 (S): HA 3.839 3.839 4.541 -0.702 RESID 89 (S): CA 56.325 56.325 58.286 -1.961 RESID 89 (S): CB 63.971 63.971 63.983 -0.011 RESID 89 (S): H 9.243 9.243 8.648 0.595 RESID 90 (S): C 172.661 172.661 174.684 -2.023 RESID 90 (S): CA 60.661 60.661 59.467 1.194 RESID 90 (S): CB 64.349 64.349 64.071 0.278 RESID 90 (S): H 8.819 8.819 8.450 0.369 RESID 91 (I): N 128.603 128.603 120.452 8.151 RESID 91 (I): CA 56.852 56.852 59.465 -2.612 RESID 91 (I): CB 35.456 35.456 37.287 -1.831 RESID 91 (I): H 9.136 9.136 8.416 0.720 RESID 92 (P): HA 4.363 4.363 4.328 0.035 RESID 92 (P): C 175.824 175.824 177.339 -1.515 RESID 92 (P): CA 64.222 64.222 64.266 -0.044 RESID 92 (P): CB 31.742 31.742 31.843 -0.101 RESID 93 (G): N 112.339 112.339 111.399 0.940 RESID 93 (G): C 172.267 172.267 174.323 -2.056 RESID 93 (G): CA 45.870 45.870 45.509 0.361 RESID 93 (G): H 8.867 8.867 8.608 0.259 RESID 94 (A): N 122.525 122.525 123.702 -1.177 RESID 94 (A): HA 4.183 4.183 4.687 -0.504 RESID 94 (A): C 174.910 174.910 177.561 -2.651 RESID 94 (A): CA 54.196 54.196 52.568 1.628 RESID 94 (A): CB 19.762 19.762 20.842 -1.080 RESID 94 (A): H 7.717 7.717 7.470 0.247 RESID 95 (G): N 105.191 105.191 106.728 -1.537 RESID 95 (G): C 170.989 170.989 173.841 -2.852 RESID 95 (G): CA 44.292 44.292 45.135 -0.842 RESID 95 (G): H 8.240 8.240 8.289 -0.049 RESID 96 (L): N 123.649 123.649 119.203 4.446 RESID 96 (L): HA 4.108 4.108 4.697 -0.589 RESID 96 (L): C 173.988 173.988 175.556 -1.568 RESID 96 (L): CA 55.745 55.745 54.912 0.833 RESID 96 (L): CB 43.589 43.589 42.322 1.267 RESID 96 (L): H 8.738 8.738 7.448 1.290 RESID 97 (G): N 109.780 109.780 105.509 4.271 RESID 97 (G): C 169.167 169.167 173.111 -3.944 RESID 97 (G): CA 43.700 43.700 44.895 -1.195 RESID 97 (G): H 8.817 8.817 7.968 0.849 RESID 98 (V): N 118.981 118.981 115.274 3.707 RESID 98 (V): HA 4.758 4.758 4.802 -0.044 RESID 98 (V): C 171.337 171.337 175.433 -4.096 RESID 98 (V): CA 62.239 62.239 60.139 2.100 RESID 98 (V): CB 33.959 33.959 33.218 0.741 RESID 98 (V): H 8.789 8.789 8.499 0.290 RESID 99 (W): N 127.030 127.030 126.857 0.173 RESID 99 (W): HA 5.021 5.021 5.104 -0.083 RESID 99 (W): C 173.710 173.710 175.809 -2.099 RESID 99 (W): CA 55.577 55.577 56.386 -0.809 RESID 99 (W): CB 30.688 30.688 30.457 0.231 RESID 99 (W): H 9.475 9.475 9.406 0.069 RESID 100 (A): N 124.398 124.398 128.316 -3.918 RESID 100 (A): HA 4.596 4.596 4.457 0.139 RESID 100 (A): C 177.712 177.712 176.644 1.068 RESID 100 (A): CA 53.541 53.541 52.709 0.832 RESID 100 (A): CB 19.977 19.977 19.058 0.919 RESID 100 (A): H 8.891 8.891 8.977 -0.086 RESID 101 (K): N 120.235 120.235 124.411 -4.176 RESID 101 (K): HA 4.503 4.503 4.288 0.215 RESID 101 (K): C 172.284 172.284 175.381 -3.097 RESID 101 (K): CA 56.091 56.091 56.437 -0.346 RESID 101 (K): CB 32.425 32.425 32.767 -0.342 RESID 101 (K): H 8.691 8.691 8.101 0.590 RESID 102 (R): N 116.561 116.561 116.220 0.341 RESID 102 (R): HA 4.602 4.602 4.491 0.111 RESID 102 (R): C 169.909 169.909 174.578 -4.669 RESID 102 (R): CA 53.700 53.700 54.411 -0.711 RESID 102 (R): CB 32.645 32.645 32.638 0.007 RESID 102 (R): H 7.701 7.701 7.371 0.330 RESID 103 (K): N 118.794 118.794 120.950 -2.156 RESID 103 (K): HA 4.626 4.626 4.467 0.159 RESID 103 (K): C 174.856 174.856 175.396 -0.540 RESID 103 (K): CA 56.208 56.208 55.375 0.833 RESID 103 (K): CB 33.104 33.104 31.290 1.815 RESID 103 (K): H 8.233 8.233 8.488 -0.255 RESID 104 (M): N 126.735 126.735 125.156 1.579 RESID 104 (M): HA 4.761 4.761 4.814 -0.053 RESID 104 (M): C 172.149 172.149 176.121 -3.972 RESID 104 (M): CA 53.856 53.856 55.781 -1.925 RESID 104 (M): CB 35.235 35.235 34.510 0.725 RESID 104 (M): H 9.428 9.428 8.331 1.097 RESID 105 (E): N 122.936 122.936 117.528 5.408 RESID 105 (E): HA 4.487 4.487 4.798 -0.311 RESID 105 (E): C 173.409 173.409 174.505 -1.096 RESID 105 (E): CA 54.831 54.831 54.577 0.254 RESID 105 (E): CB 32.214 32.214 33.244 -1.030 RESID 105 (E): H 9.056 9.056 9.540 -0.484 RESID 106 (A): N 122.378 122.378 123.267 -0.889 RESID 106 (A): HA 3.587 3.587 4.007 -0.420 RESID 106 (A): C 175.534 175.534 177.961 -2.427 RESID 106 (A): CA 53.751 53.751 53.017 0.734 RESID 106 (A): CB 17.499 17.499 18.811 -1.312 RESID 106 (A): H 8.491 8.491 8.714 -0.223 RESID 107 (G): N 111.815 111.815 112.715 -0.900 RESID 107 (G): C 172.387 172.387 174.488 -2.101 RESID 107 (G): CA 44.818 44.818 44.861 -0.043 RESID 107 (G): H 8.969 8.969 8.672 0.297 RESID 108 (E): N 121.862 121.862 119.860 2.002 RESID 108 (E): HA 4.209 4.209 4.566 -0.357 RESID 108 (E): C 172.323 172.323 174.839 -2.516 RESID 108 (E): CA 59.041 59.041 55.392 3.650 RESID 108 (E): CB 30.801 30.801 31.042 -0.241 RESID 108 (E): H 7.978 7.978 7.702 0.276 RESID 109 (R): N 120.380 120.380 119.103 1.277 RESID 109 (R): HA 5.452 5.452 5.448 0.004 RESID 109 (R): C 172.971 172.971 175.804 -2.833 RESID 109 (R): CA 54.884 54.884 54.449 0.435 RESID 109 (R): CB 34.180 34.180 33.858 0.321 RESID 109 (R): H 8.607 8.607 8.558 0.049 RESID 110 (L): N 122.879 122.879 122.317 0.562 RESID 110 (L): HA 5.020 5.020 4.837 0.183 RESID 110 (L): C 172.972 172.972 176.448 -3.476 RESID 110 (L): CA 53.961 53.961 53.261 0.700 RESID 110 (L): CB 45.416 45.416 44.055 1.361 RESID 110 (L): H 9.389 9.389 9.059 0.330 RESID 111 (G): N 108.477 108.477 108.550 -0.073 RESID 111 (G): C 168.520 168.520 171.439 -2.919 RESID 111 (G): CA 43.599 43.599 45.094 -1.495 RESID 111 (G): H 8.877 8.877 8.377 0.500 RESID 112 (P): HA 3.858 3.858 4.297 -0.439 RESID 112 (P): CA 62.473 62.473 62.490 -0.017 RESID 112 (P): CB 35.305 35.305 31.884 3.421 RESID 113 (C): N 118.717 118.717 124.876 -6.159 RESID 113 (C): HA 4.290 4.290 4.534 -0.244 RESID 113 (C): C 171.349 171.349 174.106 -2.757 RESID 113 (C): CA 58.331 58.331 58.971 -0.640 RESID 113 (C): CB 28.656 28.656 26.520 2.136 RESID 113 (C): H 8.701 8.701 8.338 0.363 RESID 114 (V): N 122.343 122.343 116.009 6.334 RESID 114 (V): HA 4.142 4.142 4.587 -0.445 RESID 114 (V): CA 62.188 62.188 61.119 1.069 RESID 114 (V): CB 32.921 32.921 31.500 1.421 RESID 114 (V): H 8.237 8.237 7.323 0.914 RESID 115 (V): N 123.058 123.058 117.298 5.760 RESID 115 (V): HA 4.139 4.139 4.215 -0.076 RESID 115 (V): C 172.743 172.743 176.085 -3.342 RESID 115 (V): CA 61.879 61.879 61.883 -0.003 RESID 115 (V): CB 33.370 33.370 30.093 3.277 RESID 115 (V): H 8.049 8.049 7.634 0.415 RESID 116 (V): N 124.810 124.810 119.546 5.264 RESID 116 (V): HA 4.390 4.390 3.951 0.439 RESID 116 (V): C 171.398 171.398 174.817 -3.419 RESID 116 (V): CA 59.689 59.689 62.500 -2.811 RESID 116 (V): CB 33.203 33.203 30.296 2.907 RESID 116 (V): H 8.253 8.253 8.123 0.130 RESID 117 (P): HA 4.354 4.354 4.521 -0.167 RESID 117 (P): C 173.835 173.835 176.907 -3.072 RESID 117 (P): CA 62.992 62.992 63.822 -0.830 RESID 117 (P): CB 32.213 32.213 32.645 -0.432 RESID 118 (R): N 121.257 121.257 118.794 2.463 RESID 118 (R): HA 4.225 4.225 4.503 -0.278 RESID 118 (R): C 173.724 173.724 175.863 -2.139 RESID 118 (R): CA 56.202 56.202 54.117 2.085 RESID 118 (R): CB 31.270 31.270 31.820 -0.550 RESID 118 (R): H 8.287 8.287 8.283 0.004 RESID 119 (A): N 124.909 124.909 122.648 2.261 RESID 119 (A): HA 4.240 4.240 4.556 -0.316 RESID 119 (A): C 174.636 174.636 177.192 -2.556 RESID 119 (A): CA 52.548 52.548 51.588 0.960 RESID 119 (A): CB 19.435 19.435 18.699 0.736 RESID 119 (A): H 8.344 8.344 8.453 -0.109 RESID 120 (A): N 123.145 123.145 122.844 0.301 RESID 120 (A): HA 4.237 4.237 4.410 -0.173 RESID 120 (A): C 174.814 174.814 176.363 -1.549 RESID 120 (A): CA 52.503 52.503 50.559 1.944 RESID 120 (A): CB 19.607 19.607 17.633 1.974 RESID 120 (A): H 8.144 8.144 8.094 0.050 RESID 121 (A): N 122.898 122.898 122.019 0.879 RESID 121 (A): HA 4.276 4.276 4.317 -0.041 RESID 121 (A): C 174.877 174.877 177.108 -2.231 RESID 121 (A): CA 52.526 52.526 52.408 0.118 RESID 121 (A): CB 19.652 19.652 19.552 0.100 RESID 121 (A): H 8.175 8.175 7.487 0.688 RESID 122 (K): N 120.199 120.199 122.034 -1.835 RESID 122 (K): HA 4.288 4.288 4.469 -0.181 RESID 122 (K): C 174.079 174.079 177.060 -2.981 RESID 122 (K): CA 56.340 56.340 56.898 -0.558 RESID 122 (K): CB 33.465 33.465 34.148 -0.683 RESID 122 (K): H 8.270 8.270 8.512 -0.242 RESID 123 (E): N 121.574 121.574 117.054 4.520 RESID 123 (E): HA 4.149 4.149 4.498 -0.349 RESID 123 (E): C 174.001 174.001 176.439 -2.438 RESID 123 (E): CA 57.163 57.163 57.573 -0.410 RESID 123 (E): CB 30.195 30.195 31.540 -1.345 RESID 123 (E): H 8.510 8.510 8.352 0.158 RESID 124 (T): N 112.720 112.720 113.249 -0.529 RESID 124 (T): HA 4.237 4.237 4.541 -0.304 RESID 124 (T): C 171.486 171.486 173.284 -1.798 RESID 124 (T): CA 61.710 61.710 62.204 -0.494 RESID 124 (T): CB 69.961 69.961 69.184 0.777 RESID 124 (T): H 7.874 7.874 8.057 -0.183 RESID 125 (D): N 122.220 122.220 120.736 1.484 RESID 125 (D): HA 4.531 4.531 5.048 -0.517 RESID 125 (D): C 173.272 173.272 175.634 -2.362 RESID 125 (D): CA 54.486 54.486 55.543 -1.057 RESID 125 (D): CB 41.310 41.310 41.398 -0.088 RESID 125 (D): H 8.138 8.138 8.071 0.067 RESID 126 (F): N 120.262 120.262 119.966 0.296 RESID 126 (F): HA 4.494 4.494 4.804 -0.310 RESID 126 (F): C 173.581 173.581 174.154 -0.573 RESID 126 (F): CA 58.198 58.198 57.932 0.266 RESID 126 (F): CB 39.511 39.511 42.783 -3.272 RESID 126 (F): H 8.129 8.129 8.164 -0.035 RESID 127 (G): N 110.244 110.244 105.071 5.173 RESID 127 (G): C 171.544 171.544 174.996 -3.452 RESID 127 (G): CA 45.653 45.653 44.677 0.976 RESID 127 (G): H 8.274 8.274 7.850 0.424 RESID 128 (W): N 120.677 120.677 118.730 1.947 RESID 128 (W): HA 4.583 4.583 4.699 -0.116 RESID 128 (W): C 173.767 173.767 175.359 -1.592 RESID 128 (W): CA 57.759 57.759 60.124 -2.365 RESID 128 (W): CB 29.746 29.746 28.700 1.046 RESID 128 (W): H 7.854 7.854 8.581 -0.727 RESID 129 (E): N 121.560 121.560 114.631 6.929 RESID 129 (E): HA 4.104 4.104 4.077 0.027 RESID 129 (E): C 173.635 173.635 176.034 -2.399 RESID 129 (E): CA 57.240 57.240 56.096 1.144 RESID 129 (E): CB 30.324 30.324 29.528 0.796 RESID 129 (E): H 8.399 8.399 6.966 1.433 RESID 130 (Q): N 120.507 120.507 116.272 4.235 RESID 130 (Q): HA 4.217 4.217 4.316 -0.099 RESID 130 (Q): C 173.104 173.104 176.035 -2.931 RESID 130 (Q): CA 56.195 56.195 55.976 0.219 RESID 130 (Q): CB 29.658 29.658 32.240 -2.582 RESID 130 (Q): H 8.117 8.117 7.191 0.926 RESID 131 (I): N 121.917 121.917 114.883 7.034 RESID 131 (I): HA 4.127 4.127 5.222 -1.095 RESID 131 (I): C 173.479 173.479 174.574 -1.095 RESID 131 (I): CA 61.418 61.418 58.728 2.689 RESID 131 (I): CB 38.753 38.753 40.717 -1.964 RESID 131 (I): H 8.043 8.043 8.665 -0.622 RESID 132 (L): N 125.652 125.652 118.324 7.328 RESID 132 (L): HA 4.435 4.435 4.802 -0.367 RESID 132 (L): C 174.619 174.619 175.736 -1.117 RESID 132 (L): CA 55.161 55.161 55.833 -0.672 RESID 132 (L): CB 42.404 42.404 44.593 -2.189 RESID 132 (L): H 8.266 8.266 8.317 -0.051 RESID 133 (T): N 114.237 114.237 113.660 0.577 RESID 133 (T): HA 4.231 4.231 4.430 -0.199 RESID 133 (T): C 171.483 171.483 174.503 -3.020 RESID 133 (T): CA 61.850 61.850 63.354 -1.504 RESID 133 (T): CB 70.011 70.011 69.173 0.838 RESID 133 (T): H 8.031 8.031 8.306 -0.275 RESID 134 (D): N 122.360 122.360 121.523 0.837 RESID 134 (D): HA 4.616 4.616 4.592 0.024 RESID 134 (D): C 173.418 173.418 176.440 -3.022 RESID 134 (D): CA 54.601 54.601 55.655 -1.054 RESID 134 (D): CB 41.288 41.288 40.799 0.489 RESID 134 (D): H 8.288 8.288 8.556 -0.268 RESID 135 (V): N 119.071 119.071 117.722 1.349 RESID 135 (V): HA 4.105 4.105 4.056 0.049 RESID 135 (V): C 173.372 173.372 175.737 -2.365 RESID 135 (V): CA 62.340 62.340 62.879 -0.539 RESID 135 (V): CB 33.053 33.053 32.142 0.911 RESID 135 (V): H 7.934 7.934 7.909 0.025 RESID 136 (E): N 124.266 124.266 116.675 7.591 RESID 136 (E): HA 4.293 4.293 3.845 0.448 RESID 136 (E): C 173.594 173.594 176.440 -2.846 RESID 136 (E): CA 56.651 56.651 59.173 -2.522 RESID 136 (E): CB 30.613 30.613 28.482 2.131 RESID 136 (E): H 8.385 8.385 8.357 0.028 RESID 137 (V): N 121.477 121.477 113.157 8.320 RESID 137 (V): HA 4.126 4.126 4.347 -0.221 RESID 137 (V): C 173.356 173.356 176.022 -2.666 RESID 137 (V): CA 62.187 62.187 62.287 -0.100 RESID 137 (V): CB 33.140 33.140 32.938 0.202 RESID 137 (V): H 8.139 8.139 7.884 0.255 RESID 138 (S): N 120.905 120.905 118.314 2.591 RESID 138 (S): HA 4.342 4.342 4.775 -0.433 RESID 138 (S): C 170.251 170.251 172.891 -2.640 RESID 138 (S): CA 56.286 56.286 55.225 1.061 RESID 138 (S): CB 63.474 63.474 64.061 -0.587 RESID 138 (S): H 8.429 8.429 7.933 0.496 RESID 139 (P): HA 4.410 4.410 4.388 0.022 RESID 139 (P): C 174.425 174.425 176.711 -2.286 RESID 139 (P): CA 63.588 63.588 63.454 0.134 RESID 139 (P): CB 32.235 32.235 31.505 0.730 RESID 140 (Q): N 120.148 120.148 125.165 -5.017 RESID 140 (Q): HA 4.269 4.269 3.953 0.316 RESID 140 (Q): C 173.522 173.522 176.781 -3.259 RESID 140 (Q): CA 56.195 56.195 56.594 -0.399 RESID 140 (Q): CB 29.695 29.695 29.297 0.398 RESID 140 (Q): H 8.407 8.407 8.497 -0.090 RESID 141 (E): N 121.906 121.906 118.308 3.598 RESID 141 (E): HA 4.255 4.255 2.827 1.428 RESID 141 (E): C 174.411 174.411 177.514 -3.103 RESID 141 (E): CA 57.066 57.066 57.068 -0.002 RESID 141 (E): CB 30.239 30.239 27.720 2.519 RESID 141 (E): H 8.372 8.372 8.480 -0.108 RESID 142 (G): N 109.893 109.893 108.480 1.413 RESID 142 (G): C 171.415 171.415 175.133 -3.718 RESID 142 (G): CA 45.483 45.483 46.571 -1.088 RESID 142 (G): H 8.439 8.439 8.195 0.244 RESID 143 (C): N 118.750 118.750 117.000 1.750 RESID 143 (C): HA 4.523 4.523 4.037 0.486 RESID 143 (C): C 172.064 172.064 174.567 -2.503 RESID 143 (C): CA 58.616 58.616 61.764 -3.148 RESID 143 (C): CB 28.303 28.303 27.006 1.296 RESID 143 (C): H 8.129 8.129 8.174 -0.045 RESID 144 (I): N 123.351 123.351 120.664 2.687 RESID 144 (I): HA 4.242 4.242 3.826 0.416 RESID 144 (I): C 173.736 173.736 175.648 -1.912 RESID 144 (I): CA 61.464 61.464 62.021 -0.557 RESID 144 (I): CB 38.870 38.870 36.716 2.154 RESID 144 (I): H 8.283 8.283 8.125 0.158 RESID 145 (T): N 119.093 119.093 118.272 0.821 RESID 145 (T): HA 4.311 4.311 4.356 -0.045 RESID 145 (T): C 171.494 171.494 174.062 -2.568 RESID 145 (T): CA 62.220 62.220 61.659 0.561 RESID 145 (T): CB 69.808 69.808 67.526 2.282 RESID 145 (T): H 8.223 8.223 8.243 -0.020 RESID 146 (K): N 124.629 124.629 125.207 -0.578 RESID 146 (K): HA 4.374 4.374 4.304 0.070 RESID 146 (K): C 173.611 173.611 176.864 -3.253 RESID 146 (K): CA 56.308 56.308 56.977 -0.669 RESID 146 (K): CB 33.454 33.454 32.620 0.834 RESID 146 (K): H 8.297 8.297 8.189 0.108 RESID 147 (I): N 122.693 122.693 118.091 4.602 RESID 147 (I): HA 4.176 4.176 3.985 0.191 RESID 147 (I): C 173.623 173.623 175.634 -2.011 RESID 147 (I): CA 61.363 61.363 61.833 -0.470 RESID 147 (I): CB 38.938 38.938 37.892 1.046 RESID 147 (I): H 8.246 8.246 8.138 0.108 RESID 148 (S): N 119.456 119.456 118.231 1.225 RESID 148 (S): HA 4.436 4.436 4.605 -0.169 RESID 148 (S): C 171.932 171.932 174.021 -2.089 RESID 148 (S): CA 58.526 58.526 57.085 1.441 RESID 148 (S): CB 64.030 64.030 65.430 -1.399 RESID 148 (S): H 8.302 8.302 8.236 0.066 RESID 149 (E): N 123.074 123.074 123.950 -0.876 RESID 149 (E): HA 4.266 4.266 4.325 -0.059 RESID 149 (E): C 173.430 173.430 176.319 -2.889 RESID 149 (E): CA 56.990 56.990 57.438 -0.448 RESID 149 (E): CB 30.644 30.644 30.142 0.502 RESID 149 (E): H 8.458 8.458 8.621 -0.163 RESID 150 (D): N 120.974 120.974 124.803 -3.829 RESID 150 (D): HA 4.594 4.594 4.606 -0.012 RESID 150 (D): C 173.710 173.710 176.468 -2.758 RESID 150 (D): CA 54.358 54.358 55.048 -0.690 RESID 150 (D): CB 41.292 41.292 41.555 -0.263 RESID 150 (D): H 8.335 8.335 8.609 -0.274 RESID 151 (L): N 123.113 123.113 117.906 5.207 RESID 151 (L): HA 4.282 4.282 4.429 -0.147 RESID 151 (L): C 175.545 175.545 178.269 -2.724 RESID 151 (L): CA 55.707 55.707 55.423 0.284 RESID 151 (L): CB 42.160 42.160 42.800 -0.640 RESID 151 (L): H 8.232 8.232 7.563 0.669 RESID 152 (G): N 109.218 109.218 106.058 3.160 RESID 152 (G): C 171.965 171.965 174.810 -2.845 RESID 152 (G): CA 45.758 45.758 45.451 0.307 RESID 152 (G): H 8.459 8.459 8.894 -0.435 RESID 153 (S): N 115.453 115.453 116.394 -0.941 RESID 153 (S): HA 4.400 4.400 4.518 -0.118 RESID 153 (S): C 172.166 172.166 174.480 -2.314 RESID 153 (S): CA 58.773 58.773 58.189 0.584 RESID 153 (S): CB 64.029 64.029 64.603 -0.574 RESID 153 (S): H 8.101 8.101 8.615 -0.514 RESID 154 (E): N 122.670 122.670 120.575 2.095 RESID 154 (E): HA 4.238 4.238 4.438 -0.200 RESID 154 (E): C 173.872 173.872 175.165 -1.293 RESID 154 (E): CA 57.202 57.202 55.310 1.892 RESID 154 (E): CB 30.209 30.209 31.354 -1.145 RESID 154 (E): H 8.544 8.544 8.161 0.383 RESID 155 (K): N 121.098 121.098 119.587 1.511 RESID 155 (K): HA 4.217 4.217 4.444 -0.227 RESID 155 (K): C 173.533 173.533 175.306 -1.773 RESID 155 (K): CA 56.645 56.645 55.617 1.028 RESID 155 (K): CB 33.184 33.184 30.272 2.912 RESID 155 (K): H 8.129 8.129 8.439 -0.310 RESID 156 (F): N 120.374 120.374 119.577 0.797 RESID 156 (F): HA 4.639 4.639 4.211 0.428 RESID 156 (F): C 172.778 172.778 176.807 -4.029 RESID 156 (F): CA 57.750 57.750 60.497 -2.747 RESID 156 (F): CB 39.923 39.923 39.500 0.423 RESID 156 (F): H 8.115 8.115 7.997 0.118 RESID 157 (C): N 121.137 121.137 116.998 4.139 RESID 157 (C): HA 4.517 4.517 4.024 0.493 RESID 157 (C): C 171.695 171.695 174.885 -3.190 RESID 157 (C): CA 58.322 58.322 59.300 -0.978 RESID 157 (C): CB 28.452 28.452 26.122 2.330 RESID 157 (C): H 8.217 8.217 7.989 0.228 RESID 158 (V): N 122.426 122.426 121.206 1.220 RESID 158 (V): HA 4.066 4.066 3.662 0.404 RESID 158 (V): C 173.053 173.053 176.472 -3.419 RESID 158 (V): CA 62.512 62.512 65.623 -3.111 RESID 158 (V): CB 33.068 33.068 32.057 1.011 RESID 158 (V): H 8.245 8.245 8.508 -0.263 RESID 159 (D): N 123.630 123.630 114.664 8.966 RESID 159 (D): HA 4.585 4.585 4.599 -0.014 RESID 159 (D): C 173.728 173.728 174.831 -1.103 RESID 159 (D): CA 54.344 54.344 54.809 -0.465 RESID 159 (D): CB 41.618 41.618 42.023 -0.405 RESID 159 (D): H 8.302 8.302 8.372 -0.070 RESID 160 (A): N 125.219 125.219 119.928 5.291 RESID 160 (A): HA 4.213 4.213 4.237 -0.024 RESID 160 (A): C 175.395 175.395 176.622 -1.227 RESID 160 (A): CA 53.357 53.357 52.916 0.440 RESID 160 (A): CB 19.170 19.170 18.957 0.213 RESID 160 (A): H 8.337 8.337 8.014 0.323 RESID 161 (N): N 116.445 116.445 121.025 -4.580 RESID 161 (N): HA 4.653 4.653 5.054 -0.401 RESID 161 (N): C 173.038 173.038 175.465 -2.427 RESID 161 (N): CA 53.804 53.804 53.228 0.576 RESID 161 (N): CB 38.993 38.993 37.842 1.151 RESID 161 (N): H 8.413 8.413 8.519 -0.106 RESID 162 (Q): N 119.852 119.852 119.106 0.746 RESID 162 (Q): HA 4.283 4.283 4.424 -0.141 RESID 162 (Q): C 173.449 173.449 175.358 -1.909 RESID 162 (Q): CA 56.338 56.338 56.543 -0.205 RESID 162 (Q): CB 29.469 29.469 30.253 -0.784 RESID 162 (Q): H 8.093 8.093 7.692 0.401 RESID 163 (A): N 124.311 124.311 121.277 3.034 RESID 163 (A): HA 4.294 4.294 4.684 -0.390 RESID 163 (A): C 175.716 175.716 176.903 -1.187 RESID 163 (A): CA 53.327 53.327 52.313 1.014 RESID 163 (A): CB 19.322 19.322 21.222 -1.900 RESID 163 (A): H 8.287 8.287 7.928 0.359 RESID 164 (G): N 107.761 107.761 109.649 -1.888 RESID 164 (G): C 171.927 171.927 174.210 -2.283 RESID 164 (G): CA 45.689 45.689 43.947 1.742 RESID 164 (G): H 8.357 8.357 9.005 -0.648 RESID 165 (A): N 123.681 123.681 125.401 -1.720 RESID 165 (A): HA 4.290 4.290 4.145 0.145 RESID 165 (A): C 175.624 175.624 177.392 -1.768 RESID 165 (A): CA 53.518 53.518 54.438 -0.920 RESID 165 (A): CB 19.295 19.295 19.230 0.065 RESID 165 (A): H 8.203 8.203 7.692 0.511 RESID 166 (G): N 106.409 106.409 103.767 2.642 RESID 166 (G): C 172.334 172.334 175.813 -3.479 RESID 166 (G): CA 45.586 45.586 46.456 -0.870 RESID 166 (G): H 8.459 8.459 8.312 0.147 RESID 167 (S): N 116.445 116.445 117.575 -1.130 RESID 167 (S): HA 4.280 4.280 4.164 0.116 RESID 167 (S): C 172.937 172.937 176.120 -3.183 RESID 167 (S): CA 60.394 60.394 61.343 -0.949 RESID 167 (S): CB 63.792 63.792 62.841 0.951 RESID 167 (S): H 8.067 8.067 8.420 -0.353 RESID 168 (W): N 121.206 121.206 120.600 0.606 RESID 168 (W): HA 4.290 4.290 4.716 -0.426 RESID 168 (W): C 173.360 173.360 177.834 -4.474 RESID 168 (W): CA 58.193 58.193 58.643 -0.450 RESID 168 (W): CB 27.867 27.867 28.289 -0.422 RESID 168 (W): H 8.188 8.188 8.605 -0.417 RESID 169 (L): N 119.610 119.610 121.454 -1.844 RESID 169 (L): HA 3.184 3.184 3.516 -0.332 RESID 169 (L): C 176.140 176.140 178.816 -2.676 RESID 169 (L): CA 57.390 57.390 56.800 0.590 RESID 169 (L): CB 41.436 41.436 40.506 0.930 RESID 169 (L): H 6.611 6.611 6.977 -0.366 RESID 170 (K): N 116.702 116.702 117.491 -0.789 RESID 170 (K): HA 3.988 3.988 3.960 0.028 RESID 170 (K): C 173.714 173.714 176.376 -2.662 RESID 170 (K): CA 57.649 57.649 57.416 0.233 RESID 170 (K): CB 31.578 31.578 31.355 0.223 RESID 170 (K): H 7.538 7.538 7.968 -0.430 RESID 171 (Y): N 118.331 118.331 116.153 2.178 RESID 171 (Y): HA 4.151 4.151 4.541 -0.390 RESID 171 (Y): C 171.181 171.181 175.199 -4.018 RESID 171 (Y): CA 59.410 59.410 57.674 1.736 RESID 171 (Y): CB 38.753 38.753 38.705 0.048 RESID 171 (Y): H 7.541 7.541 7.158 0.383 RESID 172 (I): N 117.899 117.899 121.331 -3.432 RESID 172 (I): HA 3.853 3.853 4.257 -0.404 RESID 172 (I): C 174.361 174.361 175.191 -0.830 RESID 172 (I): CA 63.362 63.362 61.633 1.729 RESID 172 (I): CB 37.455 37.455 36.766 0.689 RESID 172 (I): H 6.845 6.845 7.284 -0.439 RESID 173 (R): N 130.233 130.233 126.111 4.122 RESID 173 (R): HA 4.298 4.298 4.577 -0.279 RESID 173 (R): H 9.231 9.231 7.880 1.351 RESID 174 (V): N 118.466 118.466 119.888 -1.422 RESID 174 (V): HA 4.353 4.353 4.015 0.338 RESID 174 (V): C 173.392 173.392 176.219 -2.827 RESID 174 (V): CA 60.996 60.996 62.884 -1.888 RESID 174 (V): CB 32.766 32.766 32.226 0.540 RESID 174 (V): H 7.786 7.786 8.376 -0.590 RESID 175 (A): N 127.025 127.025 127.960 -0.935 RESID 175 (A): HA 4.157 4.157 4.208 -0.051 RESID 175 (A): C 174.953 174.953 177.515 -2.562 RESID 175 (A): CA 51.798 51.798 52.512 -0.714 RESID 175 (A): CB 20.074 20.074 19.399 0.675 RESID 175 (A): H 8.472 8.472 8.434 0.038 RESID 176 (C): N 119.623 119.623 120.253 -0.630 RESID 176 (C): HA 4.415 4.415 4.357 0.058 RESID 176 (C): C 172.459 172.459 174.958 -2.499 RESID 176 (C): CA 60.590 60.590 59.037 1.553 RESID 176 (C): CB 28.088 28.088 26.583 1.505 RESID 176 (C): H 9.365 9.365 8.503 0.862 RESID 177 (S): N 113.602 113.602 114.652 -1.050 RESID 177 (S): HA 4.589 4.589 4.675 -0.086 RESID 177 (S): C 171.947 171.947 174.559 -2.612 RESID 177 (S): CA 56.587 56.587 56.365 0.222 RESID 177 (S): CB 65.483 65.483 64.371 1.113 RESID 177 (S): H 8.067 8.067 7.803 0.264 RESID 178 (C): HA 3.963 3.963 4.660 -0.697 RESID 178 (C): CA 60.671 60.671 58.603 2.068 RESID 178 (C): CB 27.058 27.058 28.092 -1.034 RESID 178 (C): H 8.728 8.728 8.930 -0.202 RESID 179 (D): N 120.127 120.127 122.273 -2.146 RESID 179 (D): HA 4.386 4.386 4.505 -0.119 RESID 179 (D): CA 56.665 56.665 56.312 0.353 RESID 179 (D): CB 40.846 40.846 41.317 -0.471 RESID 179 (D): H 8.083 8.083 7.763 0.320 RESID 180 (D): N 115.812 115.812 115.503 0.309 RESID 180 (D): HA 4.592 4.592 4.596 -0.004 RESID 180 (D): C 172.912 172.912 175.376 -2.464 RESID 180 (D): CA 53.916 53.916 53.565 0.351 RESID 180 (D): CB 41.785 41.785 40.626 1.159 RESID 180 (D): H 7.563 7.563 8.000 -0.437 RESID 181 (Q): N 118.433 118.433 120.818 -2.385 RESID 181 (Q): HA 3.784 3.784 4.255 -0.471 RESID 181 (Q): C 172.582 172.582 174.690 -2.108 RESID 181 (Q): CA 56.333 56.333 56.407 -0.074 RESID 181 (Q): CB 28.935 28.935 28.582 0.353 RESID 181 (Q): H 7.008 7.008 7.340 -0.332 RESID 182 (N): N 118.522 118.522 123.125 -4.603 RESID 182 (N): HA 4.615 4.615 4.767 -0.152 RESID 182 (N): CA 53.392 53.392 52.358 1.034 RESID 182 (N): CB 39.505 39.505 38.668 0.837 RESID 182 (N): H 8.833 8.833 8.271 0.562 RESID 183 (L): N 119.730 119.730 115.901 3.829 RESID 183 (L): HA 5.054 5.054 4.799 0.255 RESID 183 (L): CA 53.692 53.692 54.079 -0.387 RESID 183 (L): CB 47.653 47.653 43.633 4.021 RESID 183 (L): H 8.068 8.068 7.665 0.403 RESID 184 (T): N 115.683 115.683 116.025 -0.342 RESID 184 (T): HA 4.431 4.431 5.193 -0.762 RESID 184 (T): C 170.257 170.257 172.646 -2.389 RESID 184 (T): CA 59.674 59.674 59.957 -0.283 RESID 184 (T): CB 71.541 71.541 71.829 -0.288 RESID 184 (T): H 9.113 9.113 7.916 1.197 RESID 185 (M): N 123.282 123.282 122.345 0.937 RESID 185 (M): HA 5.156 5.156 4.694 0.463 RESID 185 (M): C 172.619 172.619 173.967 -1.348 RESID 185 (M): CA 55.632 55.632 54.127 1.505 RESID 185 (M): CB 35.096 35.096 36.588 -1.492 RESID 185 (M): H 8.449 8.449 8.041 0.408 RESID 186 (C): N 120.292 120.292 121.677 -1.385 RESID 186 (C): HA 4.925 4.925 4.801 0.124 RESID 186 (C): C 168.950 168.950 172.903 -3.953 RESID 186 (C): CA 56.433 56.433 56.981 -0.548 RESID 186 (C): CB 31.289 31.289 30.593 0.696 RESID 186 (C): H 9.194 9.194 8.471 0.723 RESID 187 (Q): N 122.693 122.693 124.037 -1.344 RESID 187 (Q): HA 5.298 5.298 4.804 0.494 RESID 187 (Q): C 172.800 172.800 174.994 -2.194 RESID 187 (Q): CA 54.869 54.869 54.887 -0.018 RESID 187 (Q): CB 31.012 31.012 30.730 0.282 RESID 187 (Q): H 8.701 8.701 8.703 -0.002 RESID 188 (I): N 126.644 126.644 127.677 -1.033 RESID 188 (I): HA 4.259 4.259 4.358 -0.099 RESID 188 (I): C 173.465 173.465 175.569 -2.104 RESID 188 (I): CA 61.016 61.016 59.278 1.738 RESID 188 (I): CB 40.103 40.103 36.822 3.281 RESID 188 (I): H 9.013 9.013 9.256 -0.243 RESID 189 (S): N 124.370 124.370 124.522 -0.152 RESID 189 (S): HA 3.955 3.955 4.063 -0.108 RESID 189 (S): CA 59.616 59.616 58.599 1.017 RESID 189 (S): CB 61.866 61.866 62.196 -0.330 RESID 189 (S): H 9.346 9.346 9.266 0.080 RESID 190 (E): N 115.111 115.111 112.350 2.761 RESID 190 (E): HA 3.982 3.982 3.847 0.135 RESID 190 (E): C 172.624 172.624 175.380 -2.756 RESID 190 (E): CA 57.580 57.580 58.298 -0.718 RESID 190 (E): CB 28.437 28.437 28.861 -0.424 RESID 190 (E): H 8.668 8.668 8.877 -0.209 RESID 191 (Q): N 118.304 118.304 118.518 -0.214 RESID 191 (Q): HA 4.642 4.642 4.426 0.216 RESID 191 (Q): C 171.399 171.399 174.523 -3.124 RESID 191 (Q): CA 54.788 54.788 54.348 0.440 RESID 191 (Q): CB 32.559 32.559 31.237 1.322 RESID 191 (Q): H 7.982 7.982 7.421 0.561 RESID 192 (I): N 121.711 121.711 124.829 -3.118 RESID 192 (I): HA 4.690 4.690 3.867 0.823 RESID 192 (I): C 172.023 172.023 174.768 -2.745 RESID 192 (I): CA 59.866 59.866 60.483 -0.617 RESID 192 (I): CB 38.634 38.634 37.386 1.248 RESID 192 (I): H 8.600 8.600 8.521 0.079 RESID 193 (Y): N 123.373 123.373 126.040 -2.667 RESID 193 (Y): HA 4.842 4.842 5.279 -0.437 RESID 193 (Y): C 172.382 172.382 174.958 -2.576 RESID 193 (Y): CA 56.652 56.652 56.159 0.493 RESID 193 (Y): CB 42.325 42.325 42.977 -0.652 RESID 193 (Y): H 8.824 8.824 8.484 0.340 RESID 194 (Y): N 117.887 117.887 121.701 -3.814 RESID 194 (Y): HA 5.531 5.531 4.936 0.595 RESID 194 (Y): C 172.598 172.598 175.451 -2.853 RESID 194 (Y): CA 55.513 55.513 56.357 -0.844 RESID 194 (Y): CB 40.378 40.378 38.950 1.428 RESID 194 (Y): H 9.007 9.007 9.228 -0.221 RESID 195 (K): N 123.103 123.103 125.340 -2.237 RESID 195 (K): HA 5.191 5.191 5.160 0.031 RESID 195 (K): C 172.668 172.668 174.836 -2.168 RESID 195 (K): CA 54.606 54.606 54.225 0.381 RESID 195 (K): CB 36.390 36.390 35.553 0.837 RESID 195 (K): H 9.183 9.183 7.988 1.195 RESID 196 (V): N 127.455 127.455 124.852 2.603 RESID 196 (V): HA 4.463 4.463 4.365 0.098 RESID 196 (V): C 176.096 176.096 177.063 -0.967 RESID 196 (V): CA 63.280 63.280 60.578 2.702 RESID 196 (V): CB 32.058 32.058 32.755 -0.697 RESID 196 (V): H 9.069 9.069 8.234 0.835 RESID 197 (I): N 122.707 122.707 120.094 2.613 RESID 197 (I): HA 4.559 4.559 4.248 0.311 RESID 197 (I): C 172.052 172.052 175.690 -3.638 RESID 197 (I): CA 61.542 61.542 61.699 -0.157 RESID 197 (I): CB 39.597 39.597 38.625 0.972 RESID 197 (I): H 8.640 8.640 8.595 0.045 RESID 198 (K): N 121.505 121.505 116.869 4.636 RESID 198 (K): HA 4.540 4.540 4.533 0.007 RESID 198 (K): C 169.146 169.146 174.780 -5.634 RESID 198 (K): CA 54.808 54.808 53.912 0.896 RESID 198 (K): CB 35.295 35.295 34.541 0.754 RESID 198 (K): H 7.667 7.667 7.530 0.137 RESID 199 (D): N 118.530 118.530 120.417 -1.887 RESID 199 (D): HA 4.624 4.624 4.549 0.075 RESID 199 (D): C 173.737 173.737 175.539 -1.802 RESID 199 (D): CA 55.834 55.834 55.604 0.230 RESID 199 (D): CB 40.823 40.823 40.767 0.056 RESID 199 (D): H 8.183 8.183 8.500 -0.317 RESID 200 (I): N 124.517 124.517 122.885 1.632 RESID 200 (I): HA 4.196 4.196 4.370 -0.174 RESID 200 (I): C 172.934 172.934 174.584 -1.650 RESID 200 (I): CA 61.457 61.457 59.625 1.832 RESID 200 (I): CB 41.101 41.101 40.697 0.404 RESID 200 (I): H 8.867 8.867 8.152 0.715 RESID 201 (E): N 126.092 126.092 128.817 -2.725 RESID 201 (E): HA 4.531 4.531 4.526 0.005 RESID 201 (E): C 170.707 170.707 175.092 -4.385 RESID 201 (E): CA 53.819 53.819 54.693 -0.874 RESID 201 (E): CB 29.076 29.076 29.311 -0.235 RESID 201 (E): H 8.614 8.614 8.560 0.054 RESID 202 (P): HA 3.721 3.721 4.133 -0.412 RESID 202 (P): C 175.467 175.467 177.011 -1.544 RESID 202 (P): CA 63.251 63.251 63.869 -0.618 RESID 202 (P): CB 30.901 30.901 31.954 -1.053 RESID 203 (G): N 110.177 110.177 109.228 0.949 RESID 203 (G): C 171.585 171.585 172.950 -1.365 RESID 203 (G): CA 45.220 45.220 45.198 0.022 RESID 203 (G): H 8.901 8.901 8.417 0.484 RESID 204 (E): N 119.732 119.732 120.007 -0.275 RESID 204 (E): HA 4.855 4.855 4.437 0.418 RESID 204 (E): C 172.035 172.035 174.298 -2.263 RESID 204 (E): CA 55.747 55.747 54.395 1.352 RESID 204 (E): CB 31.856 31.856 32.041 -0.185 RESID 204 (E): H 7.792 7.792 7.559 0.233 RESID 205 (E): N 124.742 124.742 125.469 -0.727 RESID 205 (E): HA 3.550 3.550 4.777 -1.227 RESID 205 (E): C 173.941 173.941 175.125 -1.184 RESID 205 (E): CA 56.032 56.032 54.852 1.181 RESID 205 (E): CB 28.944 28.944 30.345 -1.401 RESID 205 (E): H 7.828 7.828 8.627 -0.799 RESID 206 (L): N 130.316 130.316 127.691 2.625 RESID 206 (L): HA 4.338 4.338 4.675 -0.337 RESID 206 (L): C 171.987 171.987 174.740 -2.753 RESID 206 (L): CA 56.335 56.335 53.430 2.905 RESID 206 (L): CB 41.774 41.774 42.879 -1.105 RESID 206 (L): H 8.901 8.901 8.370 0.531 RESID 207 (L): N 124.376 124.376 123.607 0.769 RESID 207 (L): HA 5.718 5.718 4.772 0.946 RESID 207 (L): CA 53.666 53.666 53.621 0.045 RESID 207 (L): CB 48.044 48.044 43.356 4.688 RESID 207 (L): H 9.386 9.386 8.242 1.144 RESID 208 (V): N 122.377 122.377 120.249 2.128 RESID 208 (V): HA 4.922 4.922 4.338 0.584 RESID 208 (V): C 173.067 173.067 173.909 -0.842 RESID 208 (V): CA 58.885 58.885 59.437 -0.552 RESID 208 (V): CB 35.485 35.485 35.702 -0.217 RESID 208 (V): H 8.586 8.586 8.211 0.375 RESID 209 (H): N 121.738 121.738 122.882 -1.144 RESID 209 (H): HA 4.669 4.669 4.701 -0.032 RESID 209 (H): CA 57.335 57.335 54.682 2.653 RESID 209 (H): CB 33.049 33.049 28.778 4.271 RESID 209 (H): H 7.493 7.493 8.625 -1.132 RESID 210 (V): N 122.649 122.649 122.926 -0.277 RESID 210 (V): HA 4.126 4.126 4.409 -0.283 RESID 210 (V): CA 61.717 61.717 59.145 2.572 RESID 210 (V): CB 33.667 33.667 35.174 -1.507 RESID 210 (V): H 7.818 7.818 7.803 0.015 RESID 211 (K): N 125.347 125.347 126.266 -0.919 RESID 211 (K): HA 4.203 4.203 4.020 0.183 RESID 211 (K): C 173.651 173.651 177.709 -4.058 RESID 211 (K): CA 56.847 56.847 60.070 -3.223 RESID 211 (K): CB 33.181 33.181 32.376 0.805 RESID 211 (K): H 8.472 8.472 8.740 -0.268 RESID 212 (E): N 122.227 122.227 115.671 6.556 RESID 212 (E): HA 4.219 4.219 4.217 0.002 RESID 212 (E): C 174.153 174.153 176.516 -2.363 RESID 212 (E): CA 57.040 57.040 56.691 0.349 RESID 212 (E): CB 30.321 30.321 29.596 0.725 RESID 212 (E): H 8.540 8.540 8.361 0.179 RESID 213 (G): N 109.660 109.660 106.566 3.094 RESID 213 (G): C 170.776 170.776 173.039 -2.263 RESID 213 (G): CA 45.483 45.483 45.527 -0.044 RESID 213 (G): H 8.331 8.331 8.143 0.188 RESID 214 (V): N 118.747 118.747 125.257 -6.510 RESID 214 (V): HA 4.034 4.034 4.285 -0.251 RESID 214 (V): C 172.551 172.551 174.185 -1.634 RESID 214 (V): CA 62.180 62.180 63.911 -1.731 RESID 214 (V): CB 33.058 33.058 32.914 0.144 RESID 214 (V): H 7.622 7.622 8.344 -0.722 RESID 215 (Y): N 124.188 124.188 121.139 3.049 RESID 215 (Y): HA 4.841 4.841 4.893 -0.052 RESID 215 (Y): C 171.523 171.523 173.850 -2.327 RESID 215 (Y): CA 55.538 55.538 58.521 -2.983 RESID 215 (Y): CB 38.556 38.556 38.005 0.551 RESID 215 (Y): H 8.234 8.234 8.255 -0.021 RESID 216 (P): HA 4.396 4.396 4.298 0.098 RESID 216 (P): C 173.693 173.693 177.103 -3.410 RESID 216 (P): CA 63.337 63.337 62.398 0.939 RESID 216 (P): CB 32.156 32.156 32.283 -0.128 RESID 217 (L): N 121.790 121.790 119.820 1.970 RESID 217 (L): HA 4.269 4.269 4.337 -0.068 RESID 217 (L): C 175.250 175.250 177.024 -1.774 RESID 217 (L): CA 55.794 55.794 54.693 1.101 RESID 217 (L): CB 42.285 42.285 39.121 3.164 RESID 217 (L): H 8.181 8.181 8.317 -0.136 RESID 218 (G): N 109.749 109.749 106.978 2.771 RESID 218 (G): C 171.426 171.426 174.098 -2.672 RESID 218 (G): CA 45.467 45.467 45.382 0.085 RESID 218 (G): H 8.430 8.430 7.692 0.738 RESID 219 (T): N 113.890 113.890 114.449 -0.559 RESID 219 (T): HA 4.129 4.129 4.434 -0.305 RESID 219 (T): C 171.502 171.502 173.983 -2.481 RESID 219 (T): CA 61.997 61.997 60.581 1.416 RESID 219 (T): CB 70.147 70.147 68.701 1.446 RESID 219 (T): H 7.926 7.926 7.485 0.441 RESID 220 (V): N 124.217 124.217 124.137 0.080 RESID 220 (V): HA 4.345 4.345 3.915 0.430 RESID 220 (V): C 171.356 171.356 175.708 -4.352 RESID 220 (V): CA 59.847 59.847 61.790 -1.943 RESID 220 (V): CB 32.863 32.863 30.861 2.002 RESID 220 (V): H 8.189 8.189 8.056 0.133 RESID 221 (P): HA 4.529 4.529 4.301 0.228 RESID 221 (P): CA 61.629 61.629 66.403 -4.773 RESID 221 (P): CB 31.107 31.107 30.147 0.960 RESID 222 (P): HA 4.401 4.401 4.301 0.100 RESID 222 (P): C 174.879 174.879 177.477 -2.598 RESID 222 (P): CA 63.236 63.236 64.447 -1.211 RESID 222 (P): CB 32.283 32.283 31.968 0.315 RESID 223 (G): N 108.858 108.858 104.874 3.984 RESID 223 (G): C 171.515 171.515 173.524 -2.009 RESID 223 (G): CA 45.372 45.372 44.325 1.047 RESID 223 (G): H 8.399 8.399 7.640 0.759 RESID 224 (L): N 121.511 121.511 120.211 1.300 RESID 224 (L): HA 4.355 4.355 4.440 -0.085 RESID 224 (L): C 174.390 174.390 177.005 -2.615 RESID 224 (L): CA 55.296 55.296 56.408 -1.112 RESID 224 (L): CB 42.614 42.614 42.109 0.505 RESID 224 (L): H 8.077 8.077 8.468 -0.391 RESID 225 (D): N 121.091 121.091 116.392 4.699 RESID 225 (D): HA 4.604 4.604 4.717 -0.113 RESID 225 (D): C 172.452 172.452 176.479 -4.027 RESID 225 (D): CA 54.462 54.462 54.197 0.265 RESID 225 (D): CB 41.353 41.353 41.786 -0.433 RESID 225 (D): H 8.411 8.411 8.270 0.141 N HA C CA CB H RESID 53 (G): -0.543 ----- -2.886 0.087 ----- 0.320 RESID 54 (F): 2.395 0.419 -2.943 -0.757 1.213 0.542 RESID 55 (P): ----- -0.065 -2.182 0.998 -0.348 ----- RESID 56 (T): -3.476 -0.217 -2.555 -0.313 0.695 0.030 RESID 57 (S): -3.063 -0.009 -2.504 -0.029 0.075 -0.228 RESID 58 (E): 3.907 0.171 -2.038 -0.167 1.813 -0.266 RESID 59 (D): 1.042 -0.045 -2.315 -0.729 0.299 0.001 RESID 60 (F): -5.400 -0.197 -1.686 0.084 -1.935 -0.155 RESID 61 (T): -0.667 -0.056 -2.688 0.354 1.365 0.424 RESID 62 (P): ----- -0.124 -2.145 0.037 0.743 ----- RESID 63 (K): -0.900 0.044 -3.604 -0.928 0.711 0.110 RESID 64 (E): 2.283 -0.111 -1.874 1.275 2.031 0.186 RESID 65 (G): 0.707 ----- -3.189 0.263 ----- 1.078 RESID 66 (S): -1.294 0.079 -2.423 1.741 0.397 0.022 RESID 67 (P): ----- -0.141 -1.071 0.444 -0.610 ----- RESID 68 (Y): 1.940 0.078 -4.401 0.153 -1.517 -0.183 RESID 69 (E): 4.963 0.252 -3.083 -3.543 1.742 -0.983 RESID 70 (A): 8.381 -0.072 -1.593 -0.269 -1.633 0.373 RESID 71 (P): ----- 0.119 -2.813 -2.028 0.174 ----- RESID 72 (V): 6.357 0.055 -3.172 -0.449 1.482 0.426 RESID 73 (Y): 6.205 -0.027 -3.553 0.566 -0.294 0.475 RESID 74 (I): 3.214 0.053 -3.865 -1.349 0.874 -0.444 RESID 75 (P): ----- -0.033 -2.623 -1.305 0.394 ----- RESID 76 (E): 0.989 0.081 -2.765 -0.830 0.506 0.315 RESID 77 (D): 6.128 0.025 -2.581 -0.192 -0.574 0.141 RESID 78 (I): 1.307 -0.080 -3.094 0.095 1.479 0.046 RESID 79 (P): ----- -0.257 -2.564 0.274 -0.958 ----- RESID 80 (I): 6.209 -0.560 -3.360 0.702 2.028 -0.021 RESID 81 (P): ----- -0.200 -4.510 0.868 0.195 ----- RESID 82 (A): -5.873 0.188 -3.154 -0.377 0.151 -0.329 RESID 83 (D): -2.960 -0.237 -4.195 -0.678 -0.680 -0.153 RESID 84 (F): -0.270 0.449 -4.065 -0.243 0.824 0.341 RESID 85 (E): -3.587 0.072 -2.315 -0.034 0.483 -0.263 RESID 86 (L): -0.689 0.834 -0.939 -0.535 -2.172 0.162 RESID 87 (R): -2.389 -0.171 -1.382 0.299 0.325 0.010 RESID 88 (E): 1.735 -0.306 -2.350 1.985 0.836 0.204 RESID 89 (S): 1.915 -0.702 ----- -1.961 -0.011 0.595 RESID 90 (S): ----- ----- -2.023 1.194 0.278 0.369 RESID 91 (I): 8.151 ----- ----- -2.612 -1.831 0.720 RESID 92 (P): ----- 0.035 -1.515 -0.044 -0.101 ----- RESID 93 (G): 0.940 ----- -2.056 0.361 ----- 0.259 RESID 94 (A): -1.177 -0.504 -2.651 1.628 -1.080 0.247 RESID 95 (G): -1.537 ----- -2.852 -0.842 ----- -0.049 RESID 96 (L): 4.446 -0.589 -1.568 0.833 1.267 1.290 RESID 97 (G): 4.271 ----- -3.944 -1.195 ----- 0.849 RESID 98 (V): 3.707 -0.044 -4.096 2.100 0.741 0.290 RESID 99 (W): 0.173 -0.083 -2.099 -0.809 0.231 0.069 RESID 100 (A): -3.918 0.139 1.068 0.832 0.919 -0.086 RESID 101 (K): -4.176 0.215 -3.097 -0.346 -0.342 0.590 RESID 102 (R): 0.341 0.111 -4.669 -0.711 0.007 0.330 RESID 103 (K): -2.156 0.159 -0.540 0.833 1.815 -0.255 RESID 104 (M): 1.579 -0.053 -3.972 -1.925 0.725 1.097 RESID 105 (E): 5.408 -0.311 -1.096 0.254 -1.030 -0.484 RESID 106 (A): -0.889 -0.420 -2.427 0.734 -1.312 -0.223 RESID 107 (G): -0.900 ----- -2.101 -0.043 ----- 0.297 RESID 108 (E): 2.002 -0.357 -2.516 3.650 -0.241 0.276 RESID 109 (R): 1.277 0.004 -2.833 0.435 0.321 0.049 RESID 110 (L): 0.562 0.183 -3.476 0.700 1.361 0.330 RESID 111 (G): -0.073 ----- -2.919 -1.495 ----- 0.500 RESID 112 (P): ----- -0.439 ----- -0.017 3.421 ----- RESID 113 (C): -6.159 -0.244 -2.757 -0.640 2.136 0.363 RESID 114 (V): 6.334 -0.445 ----- 1.069 1.421 0.914 RESID 115 (V): 5.760 -0.076 -3.342 -0.003 3.277 0.415 RESID 116 (V): 5.264 0.439 -3.419 -2.811 2.907 0.130 RESID 117 (P): ----- -0.167 -3.072 -0.830 -0.432 ----- RESID 118 (R): 2.463 -0.278 -2.139 2.085 -0.550 0.004 RESID 119 (A): 2.261 -0.316 -2.556 0.960 0.736 -0.109 RESID 120 (A): 0.301 -0.173 -1.549 1.944 1.974 0.050 RESID 121 (A): 0.879 -0.041 -2.231 0.118 0.100 0.688 RESID 122 (K): -1.835 -0.181 -2.981 -0.558 -0.683 -0.242 RESID 123 (E): 4.520 -0.349 -2.438 -0.410 -1.345 0.158 RESID 124 (T): -0.529 -0.304 -1.798 -0.494 0.777 -0.183 RESID 125 (D): 1.484 -0.517 -2.362 -1.057 -0.088 0.067 RESID 126 (F): 0.296 -0.310 -0.573 0.266 -3.272 -0.035 RESID 127 (G): 5.173 ----- -3.452 0.976 ----- 0.424 RESID 128 (W): 1.947 -0.116 -1.592 -2.365 1.046 -0.727 RESID 129 (E): 6.929 0.027 -2.399 1.144 0.796 1.433 RESID 130 (Q): 4.235 -0.099 -2.931 0.219 -2.582 0.926 RESID 131 (I): 7.034 -1.095 -1.095 2.689 -1.964 -0.622 RESID 132 (L): 7.328 -0.367 -1.117 -0.672 -2.189 -0.051 RESID 133 (T): 0.577 -0.199 -3.020 -1.504 0.838 -0.275 RESID 134 (D): 0.837 0.024 -3.022 -1.054 0.489 -0.268 RESID 135 (V): 1.349 0.049 -2.365 -0.539 0.911 0.025 RESID 136 (E): 7.591 0.448 -2.846 -2.522 2.131 0.028 RESID 137 (V): 8.320 -0.221 -2.666 -0.100 0.202 0.255 RESID 138 (S): 2.591 -0.433 -2.640 1.061 -0.587 0.496 RESID 139 (P): ----- 0.022 -2.286 0.134 0.730 ----- RESID 140 (Q): -5.017 0.316 -3.259 -0.399 0.398 -0.090 RESID 141 (E): 3.598 1.428 -3.103 -0.002 2.519 -0.108 RESID 142 (G): 1.413 ----- -3.718 -1.088 ----- 0.244 RESID 143 (C): 1.750 0.486 -2.503 -3.148 1.296 -0.045 RESID 144 (I): 2.687 0.416 -1.912 -0.557 2.154 0.158 RESID 145 (T): 0.821 -0.045 -2.568 0.561 2.282 -0.020 RESID 146 (K): -0.578 0.070 -3.253 -0.669 0.834 0.108 RESID 147 (I): 4.602 0.191 -2.011 -0.470 1.046 0.108 RESID 148 (S): 1.225 -0.169 -2.089 1.441 -1.399 0.066 RESID 149 (E): -0.876 -0.059 -2.889 -0.448 0.502 -0.163 RESID 150 (D): -3.829 -0.012 -2.758 -0.690 -0.263 -0.274 RESID 151 (L): 5.207 -0.147 -2.724 0.284 -0.640 0.669 RESID 152 (G): 3.160 ----- -2.845 0.307 ----- -0.435 RESID 153 (S): -0.941 -0.118 -2.314 0.584 -0.574 -0.514 RESID 154 (E): 2.095 -0.200 -1.293 1.892 -1.145 0.383 RESID 155 (K): 1.511 -0.227 -1.773 1.028 2.912 -0.310 RESID 156 (F): 0.797 0.428 -4.029 -2.747 0.423 0.118 RESID 157 (C): 4.139 0.493 -3.190 -0.978 2.330 0.228 RESID 158 (V): 1.220 0.404 -3.419 -3.111 1.011 -0.263 RESID 159 (D): 8.966 -0.014 -1.103 -0.465 -0.405 -0.070 RESID 160 (A): 5.291 -0.024 -1.227 0.440 0.213 0.323 RESID 161 (N): -4.580 -0.401 -2.427 0.576 1.151 -0.106 RESID 162 (Q): 0.746 -0.141 -1.909 -0.205 -0.784 0.401 RESID 163 (A): 3.034 -0.390 -1.187 1.014 -1.900 0.359 RESID 164 (G): -1.888 ----- -2.283 1.742 ----- -0.648 RESID 165 (A): -1.720 0.145 -1.768 -0.920 0.065 0.511 RESID 166 (G): 2.642 ----- -3.479 -0.870 ----- 0.147 RESID 167 (S): -1.130 0.116 -3.183 -0.949 0.951 -0.353 RESID 168 (W): 0.606 -0.426 -4.474 -0.450 -0.422 -0.417 RESID 169 (L): -1.844 -0.332 -2.676 0.590 0.930 -0.366 RESID 170 (K): -0.789 0.028 -2.662 0.233 0.223 -0.430 RESID 171 (Y): 2.178 -0.390 -4.018 1.736 0.048 0.383 RESID 172 (I): -3.432 -0.404 -0.830 1.729 0.689 -0.439 RESID 173 (R): 4.122 -0.279 ----- ----- ----- 1.351 RESID 174 (V): -1.422 0.338 -2.827 -1.888 0.540 -0.590 RESID 175 (A): -0.935 -0.051 -2.562 -0.714 0.675 0.038 RESID 176 (C): -0.630 0.058 -2.499 1.553 1.505 0.862 RESID 177 (S): -1.050 -0.086 -2.612 0.222 1.113 0.264 RESID 178 (C): ----- -0.697 ----- 2.068 -1.034 -0.202 RESID 179 (D): -2.146 -0.119 ----- 0.353 -0.471 0.320 RESID 180 (D): 0.309 -0.004 -2.464 0.351 1.159 -0.437 RESID 181 (Q): -2.385 -0.471 -2.108 -0.074 0.353 -0.332 RESID 182 (N): -4.603 -0.152 ----- 1.034 0.837 0.562 RESID 183 (L): 3.829 0.255 ----- -0.387 4.021 0.403 RESID 184 (T): -0.342 -0.762 -2.389 -0.283 -0.288 1.197 RESID 185 (M): 0.937 0.463 -1.348 1.505 -1.492 0.408 RESID 186 (C): -1.385 0.124 -3.953 -0.548 0.696 0.723 RESID 187 (Q): -1.344 0.494 -2.194 -0.018 0.282 -0.002 RESID 188 (I): -1.033 -0.099 -2.104 1.738 3.281 -0.243 RESID 189 (S): -0.152 -0.108 ----- 1.017 -0.330 0.080 RESID 190 (E): 2.761 0.135 -2.756 -0.718 -0.424 -0.209 RESID 191 (Q): -0.214 0.216 -3.124 0.440 1.322 0.561 RESID 192 (I): -3.118 0.823 -2.745 -0.617 1.248 0.079 RESID 193 (Y): -2.667 -0.437 -2.576 0.493 -0.652 0.340 RESID 194 (Y): -3.814 0.595 -2.853 -0.844 1.428 -0.221 RESID 195 (K): -2.237 0.031 -2.168 0.381 0.837 1.195 RESID 196 (V): 2.603 0.098 -0.967 2.702 -0.697 0.835 RESID 197 (I): 2.613 0.311 -3.638 -0.157 0.972 0.045 RESID 198 (K): 4.636 0.007 -5.634 0.896 0.754 0.137 RESID 199 (D): -1.887 0.075 -1.802 0.230 0.056 -0.317 RESID 200 (I): 1.632 -0.174 -1.650 1.832 0.404 0.715 RESID 201 (E): -2.725 0.005 -4.385 -0.874 -0.235 0.054 RESID 202 (P): ----- -0.412 -1.544 -0.618 -1.053 ----- RESID 203 (G): 0.949 ----- -1.365 0.022 ----- 0.484 RESID 204 (E): -0.275 0.418 -2.263 1.352 -0.185 0.233 RESID 205 (E): -0.727 -1.227 -1.184 1.181 -1.401 -0.799 RESID 206 (L): 2.625 -0.337 -2.753 2.905 -1.105 0.531 RESID 207 (L): 0.769 0.946 ----- 0.045 4.688 1.144 RESID 208 (V): 2.128 0.584 -0.842 -0.552 -0.217 0.375 RESID 209 (H): -1.144 -0.032 ----- 2.653 4.271 -1.132 RESID 210 (V): -0.277 -0.283 ----- 2.572 -1.507 0.015 RESID 211 (K): -0.919 0.183 -4.058 -3.223 0.805 -0.268 RESID 212 (E): 6.556 0.002 -2.363 0.349 0.725 0.179 RESID 213 (G): 3.094 ----- -2.263 -0.044 ----- 0.188 RESID 214 (V): -6.510 -0.251 -1.634 -1.731 0.144 -0.722 RESID 215 (Y): 3.049 -0.052 -2.327 -2.983 0.551 -0.021 RESID 216 (P): ----- 0.098 -3.410 0.939 -0.128 ----- RESID 217 (L): 1.970 -0.068 -1.774 1.101 3.164 -0.136 RESID 218 (G): 2.771 ----- -2.672 0.085 ----- 0.738 RESID 219 (T): -0.559 -0.305 -2.481 1.416 1.446 0.441 RESID 220 (V): 0.080 0.430 -4.352 -1.943 2.002 0.133 RESID 221 (P): ----- 0.228 ----- -4.773 0.960 ----- RESID 222 (P): ----- 0.100 -2.598 -1.211 0.315 ----- RESID 223 (G): 3.984 ----- -2.009 1.047 ----- 0.759 RESID 224 (L): 1.300 -0.085 -2.615 -1.112 0.505 -0.391 RESID 225 (D): 4.699 -0.113 -4.027 0.265 -0.433 0.141 DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 156 Average Difference: -1.061 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 188 Average Difference: 0.021 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 2.729 ppm Count: 160 Average Difference: 2.559 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 173 Average Difference: 0.009 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 157 Average Difference: -0.428 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 158 Average Difference: -0.138 +/- 0.456 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.594 -0.164 RESID 52 (S): C 172.144 172.144 175.029 -2.885 RESID 52 (S): CA 58.527 58.527 58.464 0.063 RESID 52 (S): CB 63.946 63.946 63.495 0.451 RESID 53 (G): N 110.774 110.774 113.114 -2.340 RESID 53 (G): C 170.744 170.744 173.842 -3.098 RESID 53 (G): CA 45.110 45.110 44.506 0.604 RESID 53 (G): H 8.471 8.471 8.327 0.144 RESID 54 (F): N 120.775 120.775 123.351 -2.576 RESID 54 (F): HA 4.640 4.640 4.657 -0.017 RESID 54 (F): C 171.437 171.437 174.395 -2.958 RESID 54 (F): CA 55.790 55.790 53.360 2.430 RESID 54 (F): CB 39.224 39.224 38.450 0.774 RESID 54 (F): H 8.047 8.047 7.993 0.054 RESID 55 (P): HA 4.479 4.479 4.339 0.140 RESID 55 (P): C 174.390 174.390 176.226 -1.836 RESID 55 (P): CA 63.452 63.452 62.839 0.613 RESID 55 (P): CB 32.207 32.207 32.230 -0.023 RESID 56 (T): N 113.925 113.925 118.208 -4.283 RESID 56 (T): HA 4.340 4.340 4.490 -0.150 RESID 56 (T): C 172.146 172.146 174.464 -2.318 RESID 56 (T): CA 61.752 61.752 61.976 -0.224 RESID 56 (T): CB 70.179 70.179 69.617 0.562 RESID 56 (T): H 8.264 8.264 8.130 0.134 RESID 57 (S): N 117.375 117.375 120.043 -2.668 RESID 57 (S): HA 4.438 4.438 4.100 0.338 RESID 57 (S): C 172.095 172.095 173.841 -1.746 RESID 57 (S): CA 58.676 58.676 58.808 -0.132 RESID 57 (S): CB 63.957 63.957 62.454 1.503 RESID 57 (S): H 8.323 8.323 8.648 -0.325 RESID 58 (E): N 122.504 122.504 122.530 -0.026 RESID 58 (E): HA 4.233 4.233 4.189 0.044 RESID 58 (E): C 173.336 173.336 176.144 -2.808 RESID 58 (E): CA 56.854 56.854 55.532 1.322 RESID 58 (E): CB 30.463 30.463 30.343 0.120 RESID 58 (E): H 8.449 8.449 8.010 0.439 RESID 59 (D): N 120.563 120.563 118.217 2.346 RESID 59 (D): HA 4.521 4.521 4.419 0.102 RESID 59 (D): C 173.225 173.225 174.910 -1.685 RESID 59 (D): CA 54.406 54.406 54.342 0.064 RESID 59 (D): CB 41.335 41.335 40.190 1.145 RESID 59 (D): H 8.167 8.167 8.381 -0.214 RESID 60 (F): N 120.793 120.793 120.397 0.396 RESID 60 (F): HA 4.626 4.626 4.458 0.168 RESID 60 (F): C 172.838 172.838 176.168 -3.330 RESID 60 (F): CA 57.735 57.735 58.150 -0.415 RESID 60 (F): CB 39.727 39.727 39.289 0.438 RESID 60 (F): H 8.088 8.088 8.336 -0.248 RESID 61 (T): N 119.640 119.640 122.835 -3.195 RESID 61 (T): HA 4.491 4.491 4.373 0.118 RESID 61 (T): C 169.676 169.676 172.745 -3.069 RESID 61 (T): CA 59.981 59.981 61.370 -1.389 RESID 61 (T): CB 70.028 70.028 68.938 1.090 RESID 61 (T): H 8.018 8.018 8.312 -0.294 RESID 62 (P): HA 4.329 4.329 4.436 -0.107 RESID 62 (P): C 174.240 174.240 176.135 -1.895 RESID 62 (P): CA 63.183 63.183 62.980 0.203 RESID 62 (P): CB 32.342 32.342 32.035 0.307 RESID 63 (K): N 122.264 122.264 125.403 -3.139 RESID 63 (K): HA 4.272 4.272 4.447 -0.175 RESID 63 (K): C 174.038 174.038 176.445 -2.407 RESID 63 (K): CA 56.222 56.222 55.694 0.528 RESID 63 (K): CB 33.296 33.296 32.684 0.613 RESID 63 (K): H 8.444 8.444 8.491 -0.047 RESID 64 (E): N 122.351 122.351 125.934 -3.583 RESID 64 (E): HA 4.258 4.258 4.327 -0.069 RESID 64 (E): C 174.233 174.233 176.709 -2.476 RESID 64 (E): CA 56.873 56.873 55.619 1.254 RESID 64 (E): CB 30.414 30.414 28.108 2.306 RESID 64 (E): H 8.480 8.480 8.697 -0.217 RESID 65 (G): N 110.469 110.469 111.180 -0.711 RESID 65 (G): C 171.200 171.200 173.315 -2.115 RESID 65 (G): CA 45.165 45.165 44.327 0.838 RESID 65 (G): H 8.469 8.469 7.629 0.840 RESID 66 (S): N 116.744 116.744 117.132 -0.388 RESID 66 (S): HA 4.764 4.764 4.815 -0.051 RESID 66 (S): C 170.460 170.460 173.239 -2.779 RESID 66 (S): CA 56.478 56.478 55.990 0.488 RESID 66 (S): CB 63.693 63.693 64.132 -0.439 RESID 66 (S): H 8.201 8.201 8.349 -0.148 RESID 67 (P): HA 4.386 4.386 4.391 -0.005 RESID 67 (P): C 173.857 173.857 175.669 -1.812 RESID 67 (P): CA 63.281 63.281 63.643 -0.362 RESID 67 (P): CB 32.098 32.098 32.082 0.016 RESID 68 (Y): N 120.095 120.095 116.534 3.561 RESID 68 (Y): HA 4.492 4.492 4.766 -0.274 RESID 68 (Y): C 172.715 172.715 175.874 -3.159 RESID 68 (Y): CA 58.093 58.093 56.489 1.605 RESID 68 (Y): CB 39.015 39.015 38.160 0.855 RESID 68 (Y): H 8.082 8.082 7.339 0.743 RESID 69 (E): N 123.930 123.930 126.570 -2.640 RESID 69 (E): HA 4.215 4.215 4.404 -0.189 RESID 69 (E): C 172.254 172.254 176.463 -4.209 RESID 69 (E): CA 55.675 55.675 56.309 -0.634 RESID 69 (E): CB 31.093 31.093 31.441 -0.348 RESID 69 (E): H 7.923 7.923 9.669 -1.746 RESID 70 (A): N 127.077 127.077 122.808 4.269 RESID 70 (A): HA 4.451 4.451 4.490 -0.039 RESID 70 (A): C 172.765 172.765 175.918 -3.153 RESID 70 (A): CA 50.567 50.567 52.402 -1.835 RESID 70 (A): CB 18.263 18.263 17.149 1.114 RESID 70 (A): H 8.181 8.181 8.120 0.061 RESID 71 (P): HA 4.359 4.359 4.406 -0.047 RESID 71 (P): C 173.821 173.821 177.409 -3.588 RESID 71 (P): CA 62.961 62.961 64.109 -1.148 RESID 71 (P): CB 32.176 32.176 32.641 -0.465 RESID 72 (V): N 120.354 120.354 118.318 2.036 RESID 72 (V): HA 4.016 4.016 3.897 0.119 RESID 72 (V): C 172.842 172.842 175.777 -2.935 RESID 72 (V): CA 62.143 62.143 63.800 -1.657 RESID 72 (V): CB 33.027 33.027 31.889 1.138 RESID 72 (V): H 8.086 8.086 8.246 -0.160 RESID 73 (Y): N 125.130 125.130 118.486 6.644 RESID 73 (Y): HA 4.618 4.618 4.628 -0.010 RESID 73 (Y): C 171.991 171.991 174.723 -2.732 RESID 73 (Y): CA 57.616 57.616 57.277 0.339 RESID 73 (Y): CB 39.321 39.321 38.721 0.600 RESID 73 (Y): H 8.282 8.282 7.773 0.509 RESID 74 (I): N 126.556 126.556 124.624 1.932 RESID 74 (I): HA 4.371 4.371 4.664 -0.293 RESID 74 (I): C 171.383 171.383 174.567 -3.184 RESID 74 (I): CA 58.034 58.034 58.100 -0.066 RESID 74 (I): CB 38.997 38.997 39.584 -0.586 RESID 74 (I): H 8.070 8.070 8.873 -0.803 RESID 75 (P): HA 4.200 4.200 4.299 -0.099 RESID 75 (P): C 174.350 174.350 176.832 -2.482 RESID 75 (P): CA 63.424 63.424 64.102 -0.678 RESID 75 (P): CB 32.296 32.296 31.443 0.853 RESID 76 (E): N 120.037 120.037 119.035 1.002 RESID 76 (E): HA 4.190 4.190 4.099 0.091 RESID 76 (E): C 173.531 173.531 176.625 -3.094 RESID 76 (E): CA 57.027 57.027 58.625 -1.598 RESID 76 (E): CB 30.427 30.427 29.586 0.841 RESID 76 (E): H 8.437 8.437 8.235 0.202 RESID 77 (D): N 120.575 120.575 117.076 3.499 RESID 77 (D): HA 4.588 4.588 4.798 -0.210 RESID 77 (D): C 173.044 173.044 176.048 -3.004 RESID 77 (D): CA 54.336 54.336 53.787 0.549 RESID 77 (D): CB 41.020 41.020 41.793 -0.773 RESID 77 (D): H 8.335 8.335 8.067 0.268 RESID 78 (I): N 122.111 122.111 120.362 1.749 RESID 78 (I): HA 4.455 4.455 4.397 0.058 RESID 78 (I): C 171.247 171.247 174.481 -3.234 RESID 78 (I): CA 58.394 58.394 58.175 0.219 RESID 78 (I): CB 39.184 39.184 37.383 1.801 RESID 78 (I): H 7.719 7.719 7.571 0.148 RESID 79 (P): HA 4.463 4.463 4.712 -0.249 RESID 79 (P): C 173.022 173.022 175.506 -2.484 RESID 79 (P): CA 62.999 62.999 63.016 -0.017 RESID 79 (P): CB 31.525 31.525 31.364 0.161 RESID 80 (I): N 123.157 123.157 121.810 1.347 RESID 80 (I): HA 4.274 4.274 4.687 -0.413 RESID 80 (I): C 170.580 170.580 173.706 -3.126 RESID 80 (I): CA 57.508 57.508 57.050 0.458 RESID 80 (I): CB 41.706 41.706 39.265 2.441 RESID 80 (I): H 8.064 8.064 7.934 0.130 RESID 81 (P): HA 4.302 4.302 4.489 -0.187 RESID 81 (P): C 173.267 173.267 177.279 -4.012 RESID 81 (P): CA 63.302 63.302 62.286 1.016 RESID 81 (P): CB 32.515 32.515 32.355 0.160 RESID 82 (A): N 120.041 120.041 123.295 -3.254 RESID 82 (A): HA 4.109 4.109 3.783 0.326 RESID 82 (A): C 174.993 174.993 177.459 -2.466 RESID 82 (A): CA 54.203 54.203 54.537 -0.334 RESID 82 (A): CB 18.889 18.889 18.709 0.180 RESID 82 (A): H 8.198 8.198 8.680 -0.482 RESID 83 (D): N 112.789 112.789 116.770 -3.981 RESID 83 (D): HA 4.058 4.058 4.042 0.016 RESID 83 (D): C 170.378 170.378 176.114 -5.736 RESID 83 (D): CA 54.467 54.467 56.285 -1.818 RESID 83 (D): CB 40.043 40.043 39.904 0.139 RESID 83 (D): H 7.979 7.979 8.216 -0.237 RESID 84 (F): N 116.398 116.398 117.334 -0.936 RESID 84 (F): HA 5.321 5.321 4.660 0.661 RESID 84 (F): C 170.082 170.082 174.997 -4.915 RESID 84 (F): CA 55.924 55.924 55.581 0.343 RESID 84 (F): CB 43.805 43.805 39.728 4.077 RESID 84 (F): H 7.815 7.815 6.767 1.048 RESID 85 (E): N 114.685 114.685 123.179 -8.494 RESID 85 (E): HA 4.749 4.749 4.659 0.090 RESID 85 (E): C 171.666 171.666 174.477 -2.811 RESID 85 (E): CA 54.438 54.438 54.541 -0.103 RESID 85 (E): CB 33.788 33.788 33.291 0.497 RESID 85 (E): H 8.975 8.975 8.699 0.276 RESID 86 (L): N 123.010 123.010 127.303 -4.293 RESID 86 (L): HA 5.643 5.643 4.598 1.045 RESID 86 (L): C 174.140 174.140 175.624 -1.484 RESID 86 (L): CA 53.490 53.490 54.640 -1.150 RESID 86 (L): CB 43.065 43.065 43.214 -0.149 RESID 86 (L): H 8.676 8.676 8.717 -0.041 RESID 87 (R): N 119.397 119.397 124.421 -5.024 RESID 87 (R): HA 4.443 4.443 4.350 0.093 RESID 87 (R): C 173.059 173.059 174.098 -1.039 RESID 87 (R): CA 55.249 55.249 54.485 0.764 RESID 87 (R): CB 32.472 32.472 31.783 0.689 RESID 87 (R): H 8.625 8.625 8.557 0.068 RESID 88 (E): N 124.841 124.841 124.112 0.729 RESID 88 (E): HA 4.040 4.040 4.558 -0.518 RESID 88 (E): C 173.449 173.449 176.535 -3.086 RESID 88 (E): CA 59.203 59.203 56.531 2.672 RESID 88 (E): CB 30.222 30.222 30.570 -0.348 RESID 88 (E): H 8.901 8.901 8.612 0.289 RESID 89 (S): N 120.127 120.127 118.758 1.369 RESID 89 (S): HA 3.839 3.839 4.674 -0.835 RESID 89 (S): CA 56.325 56.325 58.308 -1.983 RESID 89 (S): CB 63.971 63.971 64.784 -0.812 RESID 89 (S): H 9.243 9.243 8.692 0.551 RESID 90 (S): C 172.661 172.661 174.635 -1.974 RESID 90 (S): CA 60.661 60.661 56.666 3.995 RESID 90 (S): CB 64.349 64.349 64.333 0.016 RESID 90 (S): H 8.819 8.819 7.860 0.959 RESID 91 (I): N 128.603 128.603 116.838 11.765 RESID 91 (I): CA 56.852 56.852 60.651 -3.799 RESID 91 (I): CB 35.456 35.456 37.173 -1.717 RESID 91 (I): H 9.136 9.136 8.624 0.512 RESID 92 (P): HA 4.363 4.363 4.331 0.032 RESID 92 (P): C 175.824 175.824 177.448 -1.624 RESID 92 (P): CA 64.222 64.222 64.017 0.205 RESID 92 (P): CB 31.742 31.742 31.351 0.391 RESID 93 (G): N 112.339 112.339 112.706 -0.367 RESID 93 (G): C 172.267 172.267 173.723 -1.456 RESID 93 (G): CA 45.870 45.870 45.663 0.206 RESID 93 (G): H 8.867 8.867 8.921 -0.054 RESID 94 (A): N 122.525 122.525 122.746 -0.221 RESID 94 (A): HA 4.183 4.183 5.048 -0.865 RESID 94 (A): C 174.910 174.910 176.103 -1.193 RESID 94 (A): CA 54.196 54.196 51.249 2.947 RESID 94 (A): CB 19.762 19.762 19.678 0.084 RESID 94 (A): H 7.717 7.717 7.290 0.427 RESID 95 (G): N 105.191 105.191 107.474 -2.283 RESID 95 (G): C 170.989 170.989 173.669 -2.680 RESID 95 (G): CA 44.292 44.292 46.058 -1.766 RESID 95 (G): H 8.240 8.240 7.931 0.309 RESID 96 (L): N 123.649 123.649 121.524 2.125 RESID 96 (L): HA 4.108 4.108 4.412 -0.304 RESID 96 (L): C 173.988 173.988 176.250 -2.262 RESID 96 (L): CA 55.745 55.745 55.471 0.274 RESID 96 (L): CB 43.589 43.589 41.797 1.792 RESID 96 (L): H 8.738 8.738 8.060 0.678 RESID 97 (G): N 109.780 109.780 106.999 2.781 RESID 97 (G): C 169.167 169.167 172.983 -3.816 RESID 97 (G): CA 43.700 43.700 45.270 -1.570 RESID 97 (G): H 8.817 8.817 8.190 0.627 RESID 98 (V): N 118.981 118.981 115.757 3.224 RESID 98 (V): HA 4.758 4.758 4.940 -0.182 RESID 98 (V): C 171.337 171.337 175.442 -4.105 RESID 98 (V): CA 62.239 62.239 60.144 2.095 RESID 98 (V): CB 33.959 33.959 33.336 0.623 RESID 98 (V): H 8.789 8.789 8.473 0.316 RESID 99 (W): N 127.030 127.030 126.585 0.445 RESID 99 (W): HA 5.021 5.021 5.192 -0.171 RESID 99 (W): C 173.710 173.710 175.898 -2.188 RESID 99 (W): CA 55.577 55.577 55.668 -0.091 RESID 99 (W): CB 30.688 30.688 29.357 1.331 RESID 99 (W): H 9.475 9.475 9.402 0.073 RESID 100 (A): N 124.398 124.398 128.445 -4.047 RESID 100 (A): HA 4.596 4.596 4.410 0.186 RESID 100 (A): C 177.712 177.712 177.596 0.116 RESID 100 (A): CA 53.541 53.541 52.400 1.141 RESID 100 (A): CB 19.977 19.977 19.141 0.836 RESID 100 (A): H 8.891 8.891 8.977 -0.086 RESID 101 (K): N 120.235 120.235 123.957 -3.722 RESID 101 (K): HA 4.503 4.503 4.290 0.213 RESID 101 (K): C 172.284 172.284 175.568 -3.284 RESID 101 (K): CA 56.091 56.091 56.669 -0.578 RESID 101 (K): CB 32.425 32.425 32.443 -0.018 RESID 101 (K): H 8.691 8.691 8.369 0.322 RESID 102 (R): N 116.561 116.561 115.387 1.174 RESID 102 (R): HA 4.602 4.602 4.479 0.123 RESID 102 (R): C 169.909 169.909 175.200 -5.291 RESID 102 (R): CA 53.700 53.700 53.683 0.017 RESID 102 (R): CB 32.645 32.645 32.597 0.048 RESID 102 (R): H 7.701 7.701 7.216 0.485 RESID 103 (K): N 118.794 118.794 121.657 -2.863 RESID 103 (K): HA 4.626 4.626 4.454 0.172 RESID 103 (K): C 174.856 174.856 175.962 -1.106 RESID 103 (K): CA 56.208 56.208 55.628 0.580 RESID 103 (K): CB 33.104 33.104 31.961 1.143 RESID 103 (K): H 8.233 8.233 8.490 -0.257 RESID 104 (M): N 126.735 126.735 125.511 1.224 RESID 104 (M): HA 4.761 4.761 4.932 -0.171 RESID 104 (M): C 172.149 172.149 175.793 -3.644 RESID 104 (M): CA 53.856 53.856 55.582 -1.726 RESID 104 (M): CB 35.235 35.235 34.268 0.967 RESID 104 (M): H 9.428 9.428 8.326 1.102 RESID 105 (E): N 122.936 122.936 117.589 5.347 RESID 105 (E): HA 4.487 4.487 4.637 -0.150 RESID 105 (E): C 173.409 173.409 174.879 -1.470 RESID 105 (E): CA 54.831 54.831 54.761 0.070 RESID 105 (E): CB 32.214 32.214 32.295 -0.081 RESID 105 (E): H 9.056 9.056 8.622 0.434 RESID 106 (A): N 122.378 122.378 123.532 -1.154 RESID 106 (A): HA 3.587 3.587 4.142 -0.555 RESID 106 (A): C 175.534 175.534 178.017 -2.483 RESID 106 (A): CA 53.751 53.751 53.241 0.510 RESID 106 (A): CB 17.499 17.499 17.530 -0.031 RESID 106 (A): H 8.491 8.491 8.742 -0.251 RESID 107 (G): N 111.815 111.815 113.446 -1.631 RESID 107 (G): C 172.387 172.387 174.308 -1.921 RESID 107 (G): CA 44.818 44.818 44.729 0.089 RESID 107 (G): H 8.969 8.969 8.643 0.326 RESID 108 (E): N 121.862 121.862 120.297 1.565 RESID 108 (E): HA 4.209 4.209 4.394 -0.185 RESID 108 (E): C 172.323 172.323 174.706 -2.383 RESID 108 (E): CA 59.041 59.041 55.813 3.228 RESID 108 (E): CB 30.801 30.801 30.810 -0.009 RESID 108 (E): H 7.978 7.978 7.699 0.279 RESID 109 (R): N 120.380 120.380 119.259 1.121 RESID 109 (R): HA 5.452 5.452 5.480 -0.028 RESID 109 (R): C 172.971 172.971 174.978 -2.007 RESID 109 (R): CA 54.884 54.884 55.167 -0.283 RESID 109 (R): CB 34.180 34.180 33.620 0.560 RESID 109 (R): H 8.607 8.607 8.512 0.095 RESID 110 (L): N 122.879 122.879 122.207 0.672 RESID 110 (L): HA 5.020 5.020 4.878 0.142 RESID 110 (L): C 172.972 172.972 176.671 -3.699 RESID 110 (L): CA 53.961 53.961 52.634 1.327 RESID 110 (L): CB 45.416 45.416 44.360 1.056 RESID 110 (L): H 9.389 9.389 8.893 0.496 RESID 111 (G): N 108.477 108.477 106.632 1.845 RESID 111 (G): C 168.520 168.520 171.331 -2.811 RESID 111 (G): CA 43.599 43.599 44.524 -0.925 RESID 111 (G): H 8.877 8.877 8.210 0.667 RESID 112 (P): HA 3.858 3.858 4.328 -0.470 RESID 112 (P): CA 62.473 62.473 62.443 0.030 RESID 112 (P): CB 35.305 35.305 32.843 2.462 RESID 113 (C): N 118.717 118.717 123.307 -4.590 RESID 113 (C): HA 4.290 4.290 4.359 -0.069 RESID 113 (C): C 171.349 171.349 174.347 -2.998 RESID 113 (C): CA 58.331 58.331 58.079 0.252 RESID 113 (C): CB 28.656 28.656 28.900 -0.244 RESID 113 (C): H 8.701 8.701 7.529 1.172 RESID 114 (V): N 122.343 122.343 115.605 6.738 RESID 114 (V): HA 4.142 4.142 3.776 0.366 RESID 114 (V): CA 62.188 62.188 63.518 -1.330 RESID 114 (V): CB 32.921 32.921 31.243 1.678 RESID 114 (V): H 8.237 8.237 8.112 0.125 RESID 115 (V): N 123.058 123.058 114.228 8.830 RESID 115 (V): HA 4.139 4.139 4.393 -0.254 RESID 115 (V): C 172.743 172.743 176.644 -3.901 RESID 115 (V): CA 61.879 61.879 61.772 0.107 RESID 115 (V): CB 33.370 33.370 31.312 2.058 RESID 115 (V): H 8.049 8.049 8.182 -0.133 RESID 116 (V): N 124.810 124.810 121.792 3.018 RESID 116 (V): HA 4.390 4.390 3.902 0.488 RESID 116 (V): C 171.398 171.398 176.893 -5.495 RESID 116 (V): CA 59.689 59.689 66.216 -6.527 RESID 116 (V): CB 33.203 33.203 28.876 4.327 RESID 116 (V): H 8.253 8.253 7.632 0.621 RESID 117 (P): HA 4.354 4.354 4.325 0.029 RESID 117 (P): C 173.835 173.835 176.976 -3.141 RESID 117 (P): CA 62.992 62.992 64.978 -1.986 RESID 117 (P): CB 32.213 32.213 31.892 0.322 RESID 118 (R): N 121.257 121.257 116.594 4.663 RESID 118 (R): HA 4.225 4.225 4.628 -0.403 RESID 118 (R): C 173.724 173.724 174.920 -1.196 RESID 118 (R): CA 56.202 56.202 54.751 1.451 RESID 118 (R): CB 31.270 31.270 31.573 -0.303 RESID 118 (R): H 8.287 8.287 7.943 0.344 RESID 119 (A): N 124.909 124.909 123.315 1.594 RESID 119 (A): HA 4.240 4.240 4.481 -0.241 RESID 119 (A): C 174.636 174.636 176.678 -2.042 RESID 119 (A): CA 52.548 52.548 51.667 0.881 RESID 119 (A): CB 19.435 19.435 16.970 2.465 RESID 119 (A): H 8.344 8.344 8.567 -0.223 RESID 120 (A): N 123.145 123.145 124.645 -1.500 RESID 120 (A): HA 4.237 4.237 4.065 0.172 RESID 120 (A): C 174.814 174.814 177.216 -2.402 RESID 120 (A): CA 52.503 52.503 54.469 -1.966 RESID 120 (A): CB 19.607 19.607 18.992 0.615 RESID 120 (A): H 8.144 8.144 7.769 0.375 RESID 121 (A): N 122.898 122.898 119.455 3.443 RESID 121 (A): HA 4.276 4.276 4.344 -0.068 RESID 121 (A): C 174.877 174.877 177.688 -2.811 RESID 121 (A): CA 52.526 52.526 52.490 0.036 RESID 121 (A): CB 19.652 19.652 19.537 0.115 RESID 121 (A): H 8.175 8.175 7.901 0.274 RESID 122 (K): N 120.199 120.199 117.963 2.236 RESID 122 (K): HA 4.288 4.288 4.574 -0.286 RESID 122 (K): C 174.079 174.079 176.572 -2.493 RESID 122 (K): CA 56.340 56.340 54.524 1.816 RESID 122 (K): CB 33.465 33.465 33.464 0.001 RESID 122 (K): H 8.270 8.270 7.772 0.498 RESID 123 (E): N 121.574 121.574 118.750 2.824 RESID 123 (E): HA 4.149 4.149 4.184 -0.035 RESID 123 (E): C 174.001 174.001 177.692 -3.691 RESID 123 (E): CA 57.163 57.163 58.535 -1.372 RESID 123 (E): CB 30.195 30.195 30.079 0.116 RESID 123 (E): H 8.510 8.510 8.551 -0.041 RESID 124 (T): N 112.720 112.720 109.937 2.783 RESID 124 (T): HA 4.237 4.237 4.482 -0.245 RESID 124 (T): C 171.486 171.486 174.105 -2.619 RESID 124 (T): CA 61.710 61.710 61.968 -0.258 RESID 124 (T): CB 69.961 69.961 69.416 0.545 RESID 124 (T): H 7.874 7.874 7.713 0.161 RESID 125 (D): N 122.220 122.220 121.764 0.456 RESID 125 (D): HA 4.531 4.531 4.521 0.010 RESID 125 (D): C 173.272 173.272 175.814 -2.542 RESID 125 (D): CA 54.486 54.486 57.077 -2.591 RESID 125 (D): CB 41.310 41.310 41.377 -0.066 RESID 125 (D): H 8.138 8.138 8.454 -0.316 RESID 126 (F): N 120.262 120.262 109.505 10.757 RESID 126 (F): HA 4.494 4.494 5.159 -0.665 RESID 126 (F): C 173.581 173.581 174.178 -0.597 RESID 126 (F): CA 58.198 58.198 56.950 1.248 RESID 126 (F): CB 39.511 39.511 40.532 -1.021 RESID 126 (F): H 8.129 8.129 7.498 0.631 RESID 127 (G): N 110.244 110.244 107.194 3.050 RESID 127 (G): C 171.544 171.544 174.918 -3.374 RESID 127 (G): CA 45.653 45.653 45.380 0.272 RESID 127 (G): H 8.274 8.274 8.762 -0.488 RESID 128 (W): N 120.677 120.677 121.024 -0.347 RESID 128 (W): HA 4.583 4.583 4.431 0.152 RESID 128 (W): C 173.767 173.767 175.646 -1.879 RESID 128 (W): CA 57.759 57.759 59.050 -1.291 RESID 128 (W): CB 29.746 29.746 28.355 1.391 RESID 128 (W): H 7.854 7.854 8.223 -0.369 RESID 129 (E): N 121.560 121.560 117.546 4.014 RESID 129 (E): HA 4.104 4.104 4.074 0.030 RESID 129 (E): C 173.635 173.635 177.209 -3.574 RESID 129 (E): CA 57.240 57.240 56.539 0.701 RESID 129 (E): CB 30.324 30.324 29.803 0.521 RESID 129 (E): H 8.399 8.399 7.575 0.824 RESID 130 (Q): N 120.507 120.507 116.915 3.592 RESID 130 (Q): HA 4.217 4.217 4.440 -0.223 RESID 130 (Q): C 173.104 173.104 176.027 -2.923 RESID 130 (Q): CA 56.195 56.195 55.950 0.245 RESID 130 (Q): CB 29.658 29.658 30.570 -0.912 RESID 130 (Q): H 8.117 8.117 7.816 0.301 RESID 131 (I): N 121.917 121.917 118.300 3.617 RESID 131 (I): HA 4.127 4.127 4.208 -0.081 RESID 131 (I): C 173.479 173.479 174.602 -1.123 RESID 131 (I): CA 61.418 61.418 61.127 0.291 RESID 131 (I): CB 38.753 38.753 38.515 0.238 RESID 131 (I): H 8.043 8.043 7.612 0.431 RESID 132 (L): N 125.652 125.652 118.833 6.819 RESID 132 (L): HA 4.435 4.435 4.570 -0.135 RESID 132 (L): C 174.619 174.619 175.930 -1.311 RESID 132 (L): CA 55.161 55.161 55.618 -0.457 RESID 132 (L): CB 42.404 42.404 44.522 -2.118 RESID 132 (L): H 8.266 8.266 8.284 -0.018 RESID 133 (T): N 114.237 114.237 113.096 1.141 RESID 133 (T): HA 4.231 4.231 4.409 -0.178 RESID 133 (T): C 171.483 171.483 174.371 -2.888 RESID 133 (T): CA 61.850 61.850 63.268 -1.418 RESID 133 (T): CB 70.011 70.011 69.751 0.260 RESID 133 (T): H 8.031 8.031 8.299 -0.268 RESID 134 (D): N 122.360 122.360 122.664 -0.304 RESID 134 (D): HA 4.616 4.616 4.395 0.221 RESID 134 (D): C 173.418 173.418 177.253 -3.835 RESID 134 (D): CA 54.601 54.601 55.968 -1.367 RESID 134 (D): CB 41.288 41.288 40.692 0.596 RESID 134 (D): H 8.288 8.288 8.372 -0.084 RESID 135 (V): N 119.071 119.071 118.919 0.152 RESID 135 (V): HA 4.105 4.105 3.752 0.353 RESID 135 (V): C 173.372 173.372 176.955 -3.583 RESID 135 (V): CA 62.340 62.340 66.159 -3.819 RESID 135 (V): CB 33.053 33.053 31.747 1.306 RESID 135 (V): H 7.934 7.934 8.131 -0.197 RESID 136 (E): N 124.266 124.266 118.908 5.358 RESID 136 (E): HA 4.293 4.293 4.040 0.253 RESID 136 (E): C 173.594 173.594 177.599 -4.005 RESID 136 (E): CA 56.651 56.651 58.837 -2.186 RESID 136 (E): CB 30.613 30.613 29.233 1.379 RESID 136 (E): H 8.385 8.385 8.275 0.110 RESID 137 (V): N 121.477 121.477 117.864 3.613 RESID 137 (V): HA 4.126 4.126 4.018 0.108 RESID 137 (V): C 173.356 173.356 175.584 -2.228 RESID 137 (V): CA 62.187 62.187 62.850 -0.663 RESID 137 (V): CB 33.140 33.140 33.150 -0.010 RESID 137 (V): H 8.139 8.139 7.383 0.756 RESID 138 (S): N 120.905 120.905 114.684 6.221 RESID 138 (S): HA 4.342 4.342 4.728 -0.386 RESID 138 (S): C 170.251 170.251 171.694 -1.443 RESID 138 (S): CA 56.286 56.286 56.419 -0.133 RESID 138 (S): CB 63.474 63.474 65.008 -1.534 RESID 138 (S): H 8.429 8.429 8.204 0.225 RESID 139 (P): HA 4.410 4.410 4.541 -0.131 RESID 139 (P): C 174.425 174.425 177.230 -2.805 RESID 139 (P): CA 63.588 63.588 62.707 0.881 RESID 139 (P): CB 32.235 32.235 32.477 -0.242 RESID 140 (Q): N 120.148 120.148 121.974 -1.826 RESID 140 (Q): HA 4.269 4.269 3.758 0.511 RESID 140 (Q): C 173.522 173.522 176.718 -3.196 RESID 140 (Q): CA 56.195 56.195 59.173 -2.978 RESID 140 (Q): CB 29.695 29.695 29.311 0.384 RESID 140 (Q): H 8.407 8.407 9.024 -0.617 RESID 141 (E): N 121.906 121.906 115.709 6.197 RESID 141 (E): HA 4.255 4.255 3.780 0.475 RESID 141 (E): C 174.411 174.411 178.243 -3.832 RESID 141 (E): CA 57.066 57.066 57.335 -0.269 RESID 141 (E): CB 30.239 30.239 29.138 1.101 RESID 141 (E): H 8.372 8.372 7.617 0.755 RESID 142 (G): N 109.893 109.893 108.209 1.684 RESID 142 (G): C 171.415 171.415 175.952 -4.537 RESID 142 (G): CA 45.483 45.483 46.764 -1.281 RESID 142 (G): H 8.439 8.439 8.635 -0.196 RESID 143 (C): N 118.750 118.750 116.699 2.051 RESID 143 (C): HA 4.523 4.523 4.010 0.513 RESID 143 (C): C 172.064 172.064 174.522 -2.458 RESID 143 (C): CA 58.616 58.616 62.181 -3.565 RESID 143 (C): CB 28.303 28.303 26.318 1.985 RESID 143 (C): H 8.129 8.129 8.085 0.044 RESID 144 (I): N 123.351 123.351 123.418 -0.067 RESID 144 (I): HA 4.242 4.242 3.942 0.300 RESID 144 (I): C 173.736 173.736 176.271 -2.535 RESID 144 (I): CA 61.464 61.464 62.351 -0.887 RESID 144 (I): CB 38.870 38.870 36.384 2.486 RESID 144 (I): H 8.283 8.283 8.108 0.175 RESID 145 (T): N 119.093 119.093 120.646 -1.553 RESID 145 (T): HA 4.311 4.311 4.512 -0.201 RESID 145 (T): C 171.494 171.494 173.940 -2.446 RESID 145 (T): CA 62.220 62.220 60.561 1.659 RESID 145 (T): CB 69.808 69.808 70.851 -1.043 RESID 145 (T): H 8.223 8.223 7.956 0.267 RESID 146 (K): N 124.629 124.629 121.534 3.095 RESID 146 (K): HA 4.374 4.374 4.677 -0.303 RESID 146 (K): C 173.611 173.611 177.064 -3.453 RESID 146 (K): CA 56.308 56.308 55.941 0.367 RESID 146 (K): CB 33.454 33.454 33.063 0.391 RESID 146 (K): H 8.297 8.297 8.683 -0.386 RESID 147 (I): N 122.693 122.693 120.318 2.375 RESID 147 (I): HA 4.176 4.176 4.010 0.166 RESID 147 (I): C 173.623 173.623 175.463 -1.840 RESID 147 (I): CA 61.363 61.363 62.590 -1.227 RESID 147 (I): CB 38.938 38.938 37.927 1.011 RESID 147 (I): H 8.246 8.246 8.182 0.064 RESID 148 (S): N 119.456 119.456 120.981 -1.525 RESID 148 (S): HA 4.436 4.436 4.547 -0.111 RESID 148 (S): C 171.932 171.932 173.376 -1.444 RESID 148 (S): CA 58.526 58.526 57.774 0.752 RESID 148 (S): CB 64.030 64.030 65.067 -1.037 RESID 148 (S): H 8.302 8.302 8.154 0.148 RESID 149 (E): N 123.074 123.074 118.876 4.198 RESID 149 (E): HA 4.266 4.266 4.165 0.101 RESID 149 (E): C 173.430 173.430 174.314 -0.884 RESID 149 (E): CA 56.990 56.990 57.037 -0.047 RESID 149 (E): CB 30.644 30.644 29.897 0.747 RESID 149 (E): H 8.458 8.458 8.558 -0.100 RESID 150 (D): N 120.974 120.974 119.666 1.308 RESID 150 (D): HA 4.594 4.594 4.915 -0.321 RESID 150 (D): C 173.710 173.710 175.670 -1.960 RESID 150 (D): CA 54.358 54.358 53.192 1.166 RESID 150 (D): CB 41.292 41.292 42.330 -1.038 RESID 150 (D): H 8.335 8.335 8.347 -0.012 RESID 151 (L): N 123.113 123.113 117.704 5.409 RESID 151 (L): HA 4.282 4.282 4.630 -0.348 RESID 151 (L): C 175.545 175.545 176.793 -1.248 RESID 151 (L): CA 55.707 55.707 54.911 0.796 RESID 151 (L): CB 42.160 42.160 42.923 -0.763 RESID 151 (L): H 8.232 8.232 8.331 -0.099 RESID 152 (G): N 109.218 109.218 105.800 3.418 RESID 152 (G): C 171.965 171.965 175.258 -3.293 RESID 152 (G): CA 45.758 45.758 45.463 0.295 RESID 152 (G): H 8.459 8.459 8.634 -0.175 RESID 153 (S): N 115.453 115.453 115.453 0.000 RESID 153 (S): HA 4.400 4.400 4.454 -0.054 RESID 153 (S): C 172.166 172.166 174.909 -2.743 RESID 153 (S): CA 58.773 58.773 58.999 -0.226 RESID 153 (S): CB 64.029 64.029 63.785 0.244 RESID 153 (S): H 8.101 8.101 8.070 0.031 RESID 154 (E): N 122.670 122.670 118.312 4.358 RESID 154 (E): HA 4.238 4.238 4.395 -0.157 RESID 154 (E): C 173.872 173.872 175.839 -1.967 RESID 154 (E): CA 57.202 57.202 55.364 1.837 RESID 154 (E): CB 30.209 30.209 31.915 -1.706 RESID 154 (E): H 8.544 8.544 8.008 0.536 RESID 155 (K): N 121.098 121.098 121.775 -0.677 RESID 155 (K): HA 4.217 4.217 4.263 -0.046 RESID 155 (K): C 173.533 173.533 174.279 -0.746 RESID 155 (K): CA 56.645 56.645 55.390 1.255 RESID 155 (K): CB 33.184 33.184 29.823 3.361 RESID 155 (K): H 8.129 8.129 8.219 -0.090 RESID 156 (F): N 120.374 120.374 118.784 1.590 RESID 156 (F): HA 4.639 4.639 4.669 -0.030 RESID 156 (F): C 172.778 172.778 175.566 -2.788 RESID 156 (F): CA 57.750 57.750 56.911 0.839 RESID 156 (F): CB 39.923 39.923 42.161 -2.238 RESID 156 (F): H 8.115 8.115 7.596 0.519 RESID 157 (C): N 121.137 121.137 118.942 2.195 RESID 157 (C): HA 4.517 4.517 5.162 -0.645 RESID 157 (C): C 171.695 171.695 175.001 -3.306 RESID 157 (C): CA 58.322 58.322 58.001 0.321 RESID 157 (C): CB 28.452 28.452 28.224 0.228 RESID 157 (C): H 8.217 8.217 8.633 -0.416 RESID 158 (V): N 122.426 122.426 119.797 2.629 RESID 158 (V): HA 4.066 4.066 3.605 0.461 RESID 158 (V): C 173.053 173.053 176.443 -3.390 RESID 158 (V): CA 62.512 62.512 65.155 -2.643 RESID 158 (V): CB 33.068 33.068 30.601 2.467 RESID 158 (V): H 8.245 8.245 8.144 0.101 RESID 159 (D): N 123.630 123.630 120.956 2.674 RESID 159 (D): HA 4.585 4.585 4.624 -0.039 RESID 159 (D): C 173.728 173.728 177.341 -3.613 RESID 159 (D): CA 54.344 54.344 55.595 -1.251 RESID 159 (D): CB 41.618 41.618 42.239 -0.621 RESID 159 (D): H 8.302 8.302 8.460 -0.158 RESID 160 (A): N 125.219 125.219 121.398 3.821 RESID 160 (A): HA 4.213 4.213 4.452 -0.239 RESID 160 (A): C 175.395 175.395 175.894 -0.499 RESID 160 (A): CA 53.357 53.357 53.100 0.257 RESID 160 (A): CB 19.170 19.170 19.547 -0.378 RESID 160 (A): H 8.337 8.337 8.377 -0.040 RESID 161 (N): N 116.445 116.445 119.947 -3.502 RESID 161 (N): HA 4.653 4.653 4.894 -0.241 RESID 161 (N): C 173.038 173.038 175.398 -2.360 RESID 161 (N): CA 53.804 53.804 53.226 0.578 RESID 161 (N): CB 38.993 38.993 37.350 1.643 RESID 161 (N): H 8.413 8.413 8.689 -0.276 RESID 162 (Q): N 119.852 119.852 119.215 0.637 RESID 162 (Q): HA 4.283 4.283 4.203 0.080 RESID 162 (Q): C 173.449 173.449 174.764 -1.315 RESID 162 (Q): CA 56.338 56.338 58.160 -1.822 RESID 162 (Q): CB 29.469 29.469 29.678 -0.209 RESID 162 (Q): H 8.093 8.093 8.008 0.085 RESID 163 (A): N 124.311 124.311 119.939 4.372 RESID 163 (A): HA 4.294 4.294 4.675 -0.381 RESID 163 (A): C 175.716 175.716 175.658 0.058 RESID 163 (A): CA 53.327 53.327 52.241 1.086 RESID 163 (A): CB 19.322 19.322 20.898 -1.575 RESID 163 (A): H 8.287 8.287 7.947 0.340 RESID 164 (G): N 107.761 107.761 106.915 0.846 RESID 164 (G): C 171.927 171.927 173.977 -2.050 RESID 164 (G): CA 45.689 45.689 44.899 0.790 RESID 164 (G): H 8.357 8.357 8.588 -0.231 RESID 165 (A): N 123.681 123.681 125.883 -2.202 RESID 165 (A): HA 4.290 4.290 4.282 0.008 RESID 165 (A): C 175.624 175.624 178.221 -2.597 RESID 165 (A): CA 53.518 53.518 52.434 1.084 RESID 165 (A): CB 19.295 19.295 19.126 0.169 RESID 165 (A): H 8.203 8.203 8.660 -0.457 RESID 166 (G): N 106.409 106.409 106.476 -0.067 RESID 166 (G): C 172.334 172.334 175.168 -2.834 RESID 166 (G): CA 45.586 45.586 46.113 -0.527 RESID 166 (G): H 8.459 8.459 8.451 0.008 RESID 167 (S): N 116.445 116.445 117.779 -1.334 RESID 167 (S): HA 4.280 4.280 3.586 0.694 RESID 167 (S): C 172.937 172.937 175.684 -2.747 RESID 167 (S): CA 60.394 60.394 60.799 -0.405 RESID 167 (S): CB 63.792 63.792 62.899 0.893 RESID 167 (S): H 8.067 8.067 7.757 0.310 RESID 168 (W): N 121.206 121.206 118.887 2.319 RESID 168 (W): HA 4.290 4.290 4.667 -0.377 RESID 168 (W): C 173.360 173.360 177.732 -4.372 RESID 168 (W): CA 58.193 58.193 57.829 0.364 RESID 168 (W): CB 27.867 27.867 28.799 -0.932 RESID 168 (W): H 8.188 8.188 8.421 -0.233 RESID 169 (L): N 119.610 119.610 121.839 -2.229 RESID 169 (L): HA 3.184 3.184 3.221 -0.037 RESID 169 (L): C 176.140 176.140 178.438 -2.298 RESID 169 (L): CA 57.390 57.390 56.791 0.599 RESID 169 (L): CB 41.436 41.436 40.877 0.560 RESID 169 (L): H 6.611 6.611 6.841 -0.230 RESID 170 (K): N 116.702 116.702 116.779 -0.077 RESID 170 (K): HA 3.988 3.988 4.015 -0.027 RESID 170 (K): C 173.714 173.714 177.509 -3.795 RESID 170 (K): CA 57.649 57.649 57.934 -0.285 RESID 170 (K): CB 31.578 31.578 31.303 0.275 RESID 170 (K): H 7.538 7.538 7.780 -0.242 RESID 171 (Y): N 118.331 118.331 117.028 1.303 RESID 171 (Y): HA 4.151 4.151 4.479 -0.328 RESID 171 (Y): C 171.181 171.181 176.059 -4.878 RESID 171 (Y): CA 59.410 59.410 59.430 -0.020 RESID 171 (Y): CB 38.753 38.753 39.212 -0.459 RESID 171 (Y): H 7.541 7.541 7.429 0.112 RESID 172 (I): N 117.899 117.899 121.318 -3.419 RESID 172 (I): HA 3.853 3.853 4.188 -0.335 RESID 172 (I): C 174.361 174.361 175.082 -0.721 RESID 172 (I): CA 63.362 63.362 62.201 1.161 RESID 172 (I): CB 37.455 37.455 36.342 1.113 RESID 172 (I): H 6.845 6.845 7.213 -0.368 RESID 173 (R): N 130.233 130.233 125.556 4.677 RESID 173 (R): HA 4.298 4.298 4.570 -0.272 RESID 173 (R): H 9.231 9.231 7.869 1.362 RESID 174 (V): N 118.466 118.466 120.796 -2.330 RESID 174 (V): HA 4.353 4.353 3.961 0.392 RESID 174 (V): C 173.392 173.392 175.930 -2.538 RESID 174 (V): CA 60.996 60.996 63.029 -2.033 RESID 174 (V): CB 32.766 32.766 32.276 0.490 RESID 174 (V): H 7.786 7.786 8.556 -0.770 RESID 175 (A): N 127.025 127.025 127.220 -0.195 RESID 175 (A): HA 4.157 4.157 4.281 -0.124 RESID 175 (A): C 174.953 174.953 177.675 -2.722 RESID 175 (A): CA 51.798 51.798 52.140 -0.342 RESID 175 (A): CB 20.074 20.074 20.096 -0.022 RESID 175 (A): H 8.472 8.472 8.361 0.111 RESID 176 (C): N 119.623 119.623 117.422 2.201 RESID 176 (C): HA 4.415 4.415 4.526 -0.111 RESID 176 (C): C 172.459 172.459 175.241 -2.782 RESID 176 (C): CA 60.590 60.590 59.226 1.364 RESID 176 (C): CB 28.088 28.088 26.348 1.740 RESID 176 (C): H 9.365 9.365 8.714 0.651 RESID 177 (S): N 113.602 113.602 113.573 0.029 RESID 177 (S): HA 4.589 4.589 4.554 0.035 RESID 177 (S): C 171.947 171.947 174.758 -2.811 RESID 177 (S): CA 56.587 56.587 56.738 -0.151 RESID 177 (S): CB 65.483 65.483 64.755 0.728 RESID 177 (S): H 8.067 8.067 7.643 0.424 RESID 178 (C): HA 3.963 3.963 4.501 -0.538 RESID 178 (C): CA 60.671 60.671 59.126 1.545 RESID 178 (C): CB 27.058 27.058 27.675 -0.617 RESID 178 (C): H 8.728 8.728 8.967 -0.239 RESID 179 (D): N 120.127 120.127 118.207 1.920 RESID 179 (D): HA 4.386 4.386 4.591 -0.205 RESID 179 (D): CA 56.665 56.665 56.186 0.479 RESID 179 (D): CB 40.846 40.846 41.050 -0.204 RESID 179 (D): H 8.083 8.083 7.698 0.385 RESID 180 (D): N 115.812 115.812 117.850 -2.038 RESID 180 (D): HA 4.592 4.592 4.629 -0.037 RESID 180 (D): C 172.912 172.912 176.021 -3.109 RESID 180 (D): CA 53.916 53.916 54.561 -0.645 RESID 180 (D): CB 41.785 41.785 42.118 -0.333 RESID 180 (D): H 7.563 7.563 7.535 0.028 RESID 181 (Q): N 118.433 118.433 119.017 -0.584 RESID 181 (Q): HA 3.784 3.784 4.177 -0.393 RESID 181 (Q): C 172.582 172.582 174.933 -2.351 RESID 181 (Q): CA 56.333 56.333 56.644 -0.311 RESID 181 (Q): CB 28.935 28.935 28.852 0.083 RESID 181 (Q): H 7.008 7.008 7.554 -0.546 RESID 182 (N): N 118.522 118.522 122.571 -4.049 RESID 182 (N): HA 4.615 4.615 4.776 -0.161 RESID 182 (N): CA 53.392 53.392 51.800 1.592 RESID 182 (N): CB 39.505 39.505 38.502 1.003 RESID 182 (N): H 8.833 8.833 8.278 0.555 RESID 183 (L): N 119.730 119.730 121.459 -1.729 RESID 183 (L): HA 5.054 5.054 4.749 0.305 RESID 183 (L): CA 53.692 53.692 54.951 -1.259 RESID 183 (L): CB 47.653 47.653 44.412 3.241 RESID 183 (L): H 8.068 8.068 7.673 0.395 RESID 184 (T): N 115.683 115.683 118.146 -2.463 RESID 184 (T): HA 4.431 4.431 4.990 -0.559 RESID 184 (T): C 170.257 170.257 172.690 -2.433 RESID 184 (T): CA 59.674 59.674 60.356 -0.682 RESID 184 (T): CB 71.541 71.541 71.210 0.331 RESID 184 (T): H 9.113 9.113 8.211 0.902 RESID 185 (M): N 123.282 123.282 126.337 -3.055 RESID 185 (M): HA 5.156 5.156 4.633 0.523 RESID 185 (M): C 172.619 172.619 174.488 -1.869 RESID 185 (M): CA 55.632 55.632 54.401 1.232 RESID 185 (M): CB 35.096 35.096 35.842 -0.746 RESID 185 (M): H 8.449 8.449 8.300 0.149 RESID 186 (C): N 120.292 120.292 121.695 -1.403 RESID 186 (C): HA 4.925 4.925 4.905 0.020 RESID 186 (C): C 168.950 168.950 172.969 -4.019 RESID 186 (C): CA 56.433 56.433 56.979 -0.546 RESID 186 (C): CB 31.289 31.289 31.384 -0.095 RESID 186 (C): H 9.194 9.194 8.729 0.465 RESID 187 (Q): N 122.693 122.693 123.480 -0.787 RESID 187 (Q): HA 5.298 5.298 4.992 0.306 RESID 187 (Q): C 172.800 172.800 174.799 -1.999 RESID 187 (Q): CA 54.869 54.869 54.795 0.074 RESID 187 (Q): CB 31.012 31.012 30.405 0.606 RESID 187 (Q): H 8.701 8.701 9.044 -0.343 RESID 188 (I): N 126.644 126.644 127.929 -1.285 RESID 188 (I): HA 4.259 4.259 4.327 -0.068 RESID 188 (I): C 173.465 173.465 175.477 -2.012 RESID 188 (I): CA 61.016 61.016 59.336 1.680 RESID 188 (I): CB 40.103 40.103 36.923 3.180 RESID 188 (I): H 9.013 9.013 9.300 -0.287 RESID 189 (S): N 124.370 124.370 123.213 1.157 RESID 189 (S): HA 3.955 3.955 4.171 -0.216 RESID 189 (S): CA 59.616 59.616 59.592 0.024 RESID 189 (S): CB 61.866 61.866 61.989 -0.123 RESID 189 (S): H 9.346 9.346 9.181 0.165 RESID 190 (E): N 115.111 115.111 112.331 2.780 RESID 190 (E): HA 3.982 3.982 3.864 0.118 RESID 190 (E): C 172.624 172.624 174.735 -2.111 RESID 190 (E): CA 57.580 57.580 57.784 -0.204 RESID 190 (E): CB 28.437 28.437 28.547 -0.110 RESID 190 (E): H 8.668 8.668 8.722 -0.054 RESID 191 (Q): N 118.304 118.304 115.745 2.559 RESID 191 (Q): HA 4.642 4.642 4.521 0.121 RESID 191 (Q): C 171.399 171.399 173.553 -2.154 RESID 191 (Q): CA 54.788 54.788 54.246 0.542 RESID 191 (Q): CB 32.559 32.559 32.176 0.383 RESID 191 (Q): H 7.982 7.982 7.183 0.799 RESID 192 (I): N 121.711 121.711 124.503 -2.792 RESID 192 (I): HA 4.690 4.690 4.185 0.505 RESID 192 (I): C 172.023 172.023 174.902 -2.879 RESID 192 (I): CA 59.866 59.866 60.424 -0.558 RESID 192 (I): CB 38.634 38.634 36.811 1.823 RESID 192 (I): H 8.600 8.600 8.575 0.025 RESID 193 (Y): N 123.373 123.373 125.797 -2.424 RESID 193 (Y): HA 4.842 4.842 5.052 -0.210 RESID 193 (Y): C 172.382 172.382 174.764 -2.382 RESID 193 (Y): CA 56.652 56.652 56.405 0.247 RESID 193 (Y): CB 42.325 42.325 43.109 -0.784 RESID 193 (Y): H 8.824 8.824 9.182 -0.358 RESID 194 (Y): N 117.887 117.887 121.093 -3.206 RESID 194 (Y): HA 5.531 5.531 4.852 0.679 RESID 194 (Y): C 172.598 172.598 175.231 -2.633 RESID 194 (Y): CA 55.513 55.513 56.212 -0.699 RESID 194 (Y): CB 40.378 40.378 39.237 1.141 RESID 194 (Y): H 9.007 9.007 8.908 0.099 RESID 195 (K): N 123.103 123.103 124.188 -1.085 RESID 195 (K): HA 5.191 5.191 5.233 -0.042 RESID 195 (K): C 172.668 172.668 174.525 -1.857 RESID 195 (K): CA 54.606 54.606 53.839 0.767 RESID 195 (K): CB 36.390 36.390 36.372 0.018 RESID 195 (K): H 9.183 9.183 7.992 1.191 RESID 196 (V): N 127.455 127.455 123.055 4.400 RESID 196 (V): HA 4.463 4.463 4.389 0.074 RESID 196 (V): C 176.096 176.096 177.352 -1.256 RESID 196 (V): CA 63.280 63.280 60.296 2.984 RESID 196 (V): CB 32.058 32.058 33.123 -1.065 RESID 196 (V): H 9.069 9.069 7.815 1.254 RESID 197 (I): N 122.707 122.707 120.719 1.988 RESID 197 (I): HA 4.559 4.559 4.190 0.369 RESID 197 (I): C 172.052 172.052 175.828 -3.776 RESID 197 (I): CA 61.542 61.542 62.023 -0.481 RESID 197 (I): CB 39.597 39.597 38.218 1.379 RESID 197 (I): H 8.640 8.640 8.630 0.010 RESID 198 (K): N 121.505 121.505 117.658 3.847 RESID 198 (K): HA 4.540 4.540 4.476 0.064 RESID 198 (K): C 169.146 169.146 174.433 -5.287 RESID 198 (K): CA 54.808 54.808 54.005 0.802 RESID 198 (K): CB 35.295 35.295 33.778 1.517 RESID 198 (K): H 7.667 7.667 7.412 0.255 RESID 199 (D): N 118.530 118.530 120.348 -1.818 RESID 199 (D): HA 4.624 4.624 4.468 0.156 RESID 199 (D): C 173.737 173.737 175.976 -2.239 RESID 199 (D): CA 55.834 55.834 54.776 1.058 RESID 199 (D): CB 40.823 40.823 41.105 -0.282 RESID 199 (D): H 8.183 8.183 8.373 -0.190 RESID 200 (I): N 124.517 124.517 123.077 1.440 RESID 200 (I): HA 4.196 4.196 4.301 -0.105 RESID 200 (I): C 172.934 172.934 175.175 -2.241 RESID 200 (I): CA 61.457 61.457 60.007 1.450 RESID 200 (I): CB 41.101 41.101 40.388 0.713 RESID 200 (I): H 8.867 8.867 7.987 0.880 RESID 201 (E): N 126.092 126.092 127.486 -1.394 RESID 201 (E): HA 4.531 4.531 4.474 0.057 RESID 201 (E): C 170.707 170.707 175.055 -4.348 RESID 201 (E): CA 53.819 53.819 54.031 -0.212 RESID 201 (E): CB 29.076 29.076 29.094 -0.018 RESID 201 (E): H 8.614 8.614 8.535 0.079 RESID 202 (P): HA 3.721 3.721 4.124 -0.403 RESID 202 (P): C 175.467 175.467 177.120 -1.653 RESID 202 (P): CA 63.251 63.251 63.983 -0.732 RESID 202 (P): CB 30.901 30.901 31.965 -1.064 RESID 203 (G): N 110.177 110.177 110.093 0.084 RESID 203 (G): C 171.585 171.585 172.828 -1.243 RESID 203 (G): CA 45.220 45.220 45.127 0.093 RESID 203 (G): H 8.901 8.901 8.452 0.449 RESID 204 (E): N 119.732 119.732 120.299 -0.567 RESID 204 (E): HA 4.855 4.855 4.805 0.050 RESID 204 (E): C 172.035 172.035 174.382 -2.347 RESID 204 (E): CA 55.747 55.747 54.428 1.319 RESID 204 (E): CB 31.856 31.856 32.628 -0.772 RESID 204 (E): H 7.792 7.792 7.515 0.277 RESID 205 (E): N 124.742 124.742 125.276 -0.534 RESID 205 (E): HA 3.550 3.550 4.734 -1.184 RESID 205 (E): C 173.941 173.941 174.906 -0.965 RESID 205 (E): CA 56.032 56.032 55.016 1.016 RESID 205 (E): CB 28.944 28.944 31.107 -2.163 RESID 205 (E): H 7.828 7.828 8.690 -0.862 RESID 206 (L): N 130.316 130.316 127.792 2.524 RESID 206 (L): HA 4.338 4.338 4.719 -0.381 RESID 206 (L): C 171.987 171.987 174.952 -2.965 RESID 206 (L): CA 56.335 56.335 53.476 2.859 RESID 206 (L): CB 41.774 41.774 43.306 -1.532 RESID 206 (L): H 8.901 8.901 8.582 0.319 RESID 207 (L): N 124.376 124.376 124.156 0.220 RESID 207 (L): HA 5.718 5.718 4.760 0.958 RESID 207 (L): CA 53.666 53.666 53.518 0.148 RESID 207 (L): CB 48.044 48.044 43.683 4.361 RESID 207 (L): H 9.386 9.386 8.295 1.091 RESID 208 (V): N 122.377 122.377 120.804 1.573 RESID 208 (V): HA 4.922 4.922 4.308 0.615 RESID 208 (V): C 173.067 173.067 174.024 -0.957 RESID 208 (V): CA 58.885 58.885 59.437 -0.552 RESID 208 (V): CB 35.485 35.485 35.861 -0.376 RESID 208 (V): H 8.586 8.586 8.152 0.434 RESID 209 (H): N 121.738 121.738 121.661 0.077 RESID 209 (H): HA 4.669 4.669 4.850 -0.181 RESID 209 (H): CA 57.335 57.335 55.053 2.282 RESID 209 (H): CB 33.049 33.049 29.290 3.759 RESID 209 (H): H 7.493 7.493 8.326 -0.833 RESID 210 (V): N 122.649 122.649 122.928 -0.279 RESID 210 (V): HA 4.126 4.126 4.345 -0.219 RESID 210 (V): CA 61.717 61.717 59.240 2.477 RESID 210 (V): CB 33.667 33.667 35.581 -1.914 RESID 210 (V): H 7.818 7.818 8.409 -0.591 RESID 211 (K): N 125.347 125.347 125.018 0.329 RESID 211 (K): HA 4.203 4.203 4.108 0.095 RESID 211 (K): C 173.651 173.651 176.525 -2.874 RESID 211 (K): CA 56.847 56.847 59.436 -2.589 RESID 211 (K): CB 33.181 33.181 32.508 0.673 RESID 211 (K): H 8.472 8.472 8.692 -0.220 RESID 212 (E): N 122.227 122.227 116.223 6.004 RESID 212 (E): HA 4.219 4.219 4.465 -0.246 RESID 212 (E): C 174.153 174.153 175.508 -1.355 RESID 212 (E): CA 57.040 57.040 55.618 1.422 RESID 212 (E): CB 30.321 30.321 30.186 0.135 RESID 212 (E): H 8.540 8.540 8.148 0.392 RESID 213 (G): N 109.660 109.660 108.387 1.273 RESID 213 (G): C 170.776 170.776 172.731 -1.955 RESID 213 (G): CA 45.483 45.483 45.469 0.014 RESID 213 (G): H 8.331 8.331 8.498 -0.167 RESID 214 (V): N 118.747 118.747 124.056 -5.309 RESID 214 (V): HA 4.034 4.034 4.793 -0.759 RESID 214 (V): C 172.551 172.551 173.743 -1.192 RESID 214 (V): CA 62.180 62.180 63.845 -1.665 RESID 214 (V): CB 33.058 33.058 33.175 -0.117 RESID 214 (V): H 7.622 7.622 8.898 -1.276 RESID 215 (Y): N 124.188 124.188 118.983 5.205 RESID 215 (Y): HA 4.841 4.841 4.717 0.124 RESID 215 (Y): C 171.523 171.523 173.213 -1.690 RESID 215 (Y): CA 55.538 55.538 59.567 -4.029 RESID 215 (Y): CB 38.556 38.556 38.504 0.052 RESID 215 (Y): H 8.234 8.234 7.760 0.474 RESID 216 (P): HA 4.396 4.396 4.492 -0.096 RESID 216 (P): C 173.693 173.693 177.904 -4.211 RESID 216 (P): CA 63.337 63.337 62.544 0.794 RESID 216 (P): CB 32.156 32.156 32.315 -0.159 RESID 217 (L): N 121.790 121.790 119.736 2.054 RESID 217 (L): HA 4.269 4.269 4.077 0.192 RESID 217 (L): C 175.250 175.250 179.149 -3.899 RESID 217 (L): CA 55.794 55.794 57.716 -1.922 RESID 217 (L): CB 42.285 42.285 41.111 1.174 RESID 217 (L): H 8.181 8.181 8.219 -0.038 RESID 218 (G): N 109.749 109.749 102.910 6.839 RESID 218 (G): C 171.426 171.426 175.194 -3.768 RESID 218 (G): CA 45.467 45.467 46.205 -0.738 RESID 218 (G): H 8.430 8.430 8.466 -0.036 RESID 219 (T): N 113.890 113.890 115.828 -1.938 RESID 219 (T): HA 4.129 4.129 4.320 -0.191 RESID 219 (T): C 171.502 171.502 173.770 -2.268 RESID 219 (T): CA 61.997 61.997 62.921 -0.924 RESID 219 (T): CB 70.147 70.147 69.563 0.584 RESID 219 (T): H 7.926 7.926 7.431 0.495 RESID 220 (V): N 124.217 124.217 124.336 -0.119 RESID 220 (V): HA 4.345 4.345 4.226 0.119 RESID 220 (V): C 171.356 171.356 174.945 -3.589 RESID 220 (V): CA 59.847 59.847 60.419 -0.572 RESID 220 (V): CB 32.863 32.863 31.840 1.023 RESID 220 (V): H 8.189 8.189 7.554 0.635 RESID 221 (P): HA 4.529 4.529 4.393 0.136 RESID 221 (P): CA 61.629 61.629 65.696 -4.067 RESID 221 (P): CB 31.107 31.107 30.179 0.928 RESID 222 (P): HA 4.401 4.401 4.304 0.097 RESID 222 (P): C 174.879 174.879 177.479 -2.600 RESID 222 (P): CA 63.236 63.236 64.496 -1.260 RESID 222 (P): CB 32.283 32.283 31.487 0.796 RESID 223 (G): N 108.858 108.858 106.144 2.714 RESID 223 (G): C 171.515 171.515 173.899 -2.384 RESID 223 (G): CA 45.372 45.372 44.067 1.305 RESID 223 (G): H 8.399 8.399 7.744 0.655 RESID 224 (L): N 121.511 121.511 120.065 1.446 RESID 224 (L): HA 4.355 4.355 4.473 -0.118 RESID 224 (L): C 174.390 174.390 177.158 -2.768 RESID 224 (L): CA 55.296 55.296 56.121 -0.825 RESID 224 (L): CB 42.614 42.614 42.616 -0.002 RESID 224 (L): H 8.077 8.077 7.324 0.753 RESID 225 (D): N 121.091 121.091 119.213 1.878 RESID 225 (D): HA 4.604 4.604 4.568 0.036 RESID 225 (D): C 172.452 172.452 176.540 -4.088 RESID 225 (D): CA 54.462 54.462 55.629 -1.167 RESID 225 (D): CB 41.353 41.353 41.001 0.352 RESID 225 (D): H 8.411 8.411 8.720 -0.309 N HA C CA CB H RESID 53 (G): -2.340 ----- -3.098 0.604 ----- 0.144 RESID 54 (F): -2.576 -0.017 -2.958 2.430 0.774 0.054 RESID 55 (P): ----- 0.140 -1.836 0.613 -0.023 ----- RESID 56 (T): -4.283 -0.150 -2.318 -0.224 0.562 0.134 RESID 57 (S): -2.668 0.338 -1.746 -0.132 1.503 -0.325 RESID 58 (E): -0.026 0.044 -2.808 1.322 0.120 0.439 RESID 59 (D): 2.346 0.102 -1.685 0.064 1.145 -0.214 RESID 60 (F): 0.396 0.168 -3.330 -0.415 0.438 -0.248 RESID 61 (T): -3.195 0.118 -3.069 -1.389 1.090 -0.294 RESID 62 (P): ----- -0.107 -1.895 0.203 0.307 ----- RESID 63 (K): -3.139 -0.175 -2.407 0.528 0.613 -0.047 RESID 64 (E): -3.583 -0.069 -2.476 1.254 2.306 -0.217 RESID 65 (G): -0.711 ----- -2.115 0.838 ----- 0.840 RESID 66 (S): -0.388 -0.051 -2.779 0.488 -0.439 -0.148 RESID 67 (P): ----- -0.005 -1.812 -0.362 0.016 ----- RESID 68 (Y): 3.561 -0.274 -3.159 1.605 0.855 0.743 RESID 69 (E): -2.640 -0.189 -4.209 -0.634 -0.348 -1.746 RESID 70 (A): 4.269 -0.039 -3.153 -1.835 1.114 0.061 RESID 71 (P): ----- -0.047 -3.588 -1.148 -0.465 ----- RESID 72 (V): 2.036 0.119 -2.935 -1.657 1.138 -0.160 RESID 73 (Y): 6.644 -0.010 -2.732 0.339 0.600 0.509 RESID 74 (I): 1.932 -0.293 -3.184 -0.066 -0.586 -0.803 RESID 75 (P): ----- -0.099 -2.482 -0.678 0.853 ----- RESID 76 (E): 1.002 0.091 -3.094 -1.598 0.841 0.202 RESID 77 (D): 3.499 -0.210 -3.004 0.549 -0.773 0.268 RESID 78 (I): 1.749 0.058 -3.234 0.219 1.801 0.148 RESID 79 (P): ----- -0.249 -2.484 -0.017 0.161 ----- RESID 80 (I): 1.347 -0.413 -3.126 0.458 2.441 0.130 RESID 81 (P): ----- -0.187 -4.012 1.016 0.160 ----- RESID 82 (A): -3.254 0.326 -2.466 -0.334 0.180 -0.482 RESID 83 (D): -3.981 0.016 -5.736 -1.818 0.139 -0.237 RESID 84 (F): -0.936 0.661 -4.915 0.343 4.077 1.048 RESID 85 (E): -8.494 0.090 -2.811 -0.103 0.497 0.276 RESID 86 (L): -4.293 1.045 -1.484 -1.150 -0.149 -0.041 RESID 87 (R): -5.024 0.093 -1.039 0.764 0.689 0.068 RESID 88 (E): 0.729 -0.518 -3.086 2.672 -0.348 0.289 RESID 89 (S): 1.369 -0.835 ----- -1.983 -0.812 0.551 RESID 90 (S): ----- ----- -1.974 3.995 0.016 0.959 RESID 91 (I): 11.765 ----- ----- -3.799 -1.717 0.512 RESID 92 (P): ----- 0.032 -1.624 0.205 0.391 ----- RESID 93 (G): -0.367 ----- -1.456 0.206 ----- -0.054 RESID 94 (A): -0.221 -0.865 -1.193 2.947 0.084 0.427 RESID 95 (G): -2.283 ----- -2.680 -1.766 ----- 0.309 RESID 96 (L): 2.125 -0.304 -2.262 0.274 1.792 0.678 RESID 97 (G): 2.781 ----- -3.816 -1.570 ----- 0.627 RESID 98 (V): 3.224 -0.182 -4.105 2.095 0.623 0.316 RESID 99 (W): 0.445 -0.171 -2.188 -0.091 1.331 0.073 RESID 100 (A): -4.047 0.186 0.116 1.141 0.836 -0.086 RESID 101 (K): -3.722 0.213 -3.284 -0.578 -0.018 0.322 RESID 102 (R): 1.174 0.123 -5.291 0.017 0.048 0.485 RESID 103 (K): -2.863 0.172 -1.106 0.580 1.143 -0.257 RESID 104 (M): 1.224 -0.171 -3.644 -1.726 0.967 1.102 RESID 105 (E): 5.347 -0.150 -1.470 0.070 -0.081 0.434 RESID 106 (A): -1.154 -0.555 -2.483 0.510 -0.031 -0.251 RESID 107 (G): -1.631 ----- -1.921 0.089 ----- 0.326 RESID 108 (E): 1.565 -0.185 -2.383 3.228 -0.009 0.279 RESID 109 (R): 1.121 -0.028 -2.007 -0.283 0.560 0.095 RESID 110 (L): 0.672 0.142 -3.699 1.327 1.056 0.496 RESID 111 (G): 1.845 ----- -2.811 -0.925 ----- 0.667 RESID 112 (P): ----- -0.470 ----- 0.030 2.462 ----- RESID 113 (C): -4.590 -0.069 -2.998 0.252 -0.244 1.172 RESID 114 (V): 6.738 0.366 ----- -1.330 1.678 0.125 RESID 115 (V): 8.830 -0.254 -3.901 0.107 2.058 -0.133 RESID 116 (V): 3.018 0.488 -5.495 -6.527 4.327 0.621 RESID 117 (P): ----- 0.029 -3.141 -1.986 0.322 ----- RESID 118 (R): 4.663 -0.403 -1.196 1.451 -0.303 0.344 RESID 119 (A): 1.594 -0.241 -2.042 0.881 2.465 -0.223 RESID 120 (A): -1.500 0.172 -2.402 -1.966 0.615 0.375 RESID 121 (A): 3.443 -0.068 -2.811 0.036 0.115 0.274 RESID 122 (K): 2.236 -0.286 -2.493 1.816 0.001 0.498 RESID 123 (E): 2.824 -0.035 -3.691 -1.372 0.116 -0.041 RESID 124 (T): 2.783 -0.245 -2.619 -0.258 0.545 0.161 RESID 125 (D): 0.456 0.010 -2.542 -2.591 -0.066 -0.316 RESID 126 (F): 10.757 -0.665 -0.597 1.248 -1.021 0.631 RESID 127 (G): 3.050 ----- -3.374 0.272 ----- -0.488 RESID 128 (W): -0.347 0.152 -1.879 -1.291 1.391 -0.369 RESID 129 (E): 4.014 0.030 -3.574 0.701 0.521 0.824 RESID 130 (Q): 3.592 -0.223 -2.923 0.245 -0.912 0.301 RESID 131 (I): 3.617 -0.081 -1.123 0.291 0.238 0.431 RESID 132 (L): 6.819 -0.135 -1.311 -0.457 -2.118 -0.018 RESID 133 (T): 1.141 -0.178 -2.888 -1.418 0.260 -0.268 RESID 134 (D): -0.304 0.221 -3.835 -1.367 0.596 -0.084 RESID 135 (V): 0.152 0.353 -3.583 -3.819 1.306 -0.197 RESID 136 (E): 5.358 0.253 -4.005 -2.186 1.379 0.110 RESID 137 (V): 3.613 0.108 -2.228 -0.663 -0.010 0.756 RESID 138 (S): 6.221 -0.386 -1.443 -0.133 -1.534 0.225 RESID 139 (P): ----- -0.131 -2.805 0.881 -0.242 ----- RESID 140 (Q): -1.826 0.511 -3.196 -2.978 0.384 -0.617 RESID 141 (E): 6.197 0.475 -3.832 -0.269 1.101 0.755 RESID 142 (G): 1.684 ----- -4.537 -1.281 ----- -0.196 RESID 143 (C): 2.051 0.513 -2.458 -3.565 1.985 0.044 RESID 144 (I): -0.067 0.300 -2.535 -0.887 2.486 0.175 RESID 145 (T): -1.553 -0.201 -2.446 1.659 -1.043 0.267 RESID 146 (K): 3.095 -0.303 -3.453 0.367 0.391 -0.386 RESID 147 (I): 2.375 0.166 -1.840 -1.227 1.011 0.064 RESID 148 (S): -1.525 -0.111 -1.444 0.752 -1.037 0.148 RESID 149 (E): 4.198 0.101 -0.884 -0.047 0.747 -0.100 RESID 150 (D): 1.308 -0.321 -1.960 1.166 -1.038 -0.012 RESID 151 (L): 5.409 -0.348 -1.248 0.796 -0.763 -0.099 RESID 152 (G): 3.418 ----- -3.293 0.295 ----- -0.175 RESID 153 (S): 0.000 -0.054 -2.743 -0.226 0.244 0.031 RESID 154 (E): 4.358 -0.157 -1.967 1.837 -1.706 0.536 RESID 155 (K): -0.677 -0.046 -0.746 1.255 3.361 -0.090 RESID 156 (F): 1.590 -0.030 -2.788 0.839 -2.238 0.519 RESID 157 (C): 2.195 -0.645 -3.306 0.321 0.228 -0.416 RESID 158 (V): 2.629 0.461 -3.390 -2.643 2.467 0.101 RESID 159 (D): 2.674 -0.039 -3.613 -1.251 -0.621 -0.158 RESID 160 (A): 3.821 -0.239 -0.499 0.257 -0.378 -0.040 RESID 161 (N): -3.502 -0.241 -2.360 0.578 1.643 -0.276 RESID 162 (Q): 0.637 0.080 -1.315 -1.822 -0.209 0.085 RESID 163 (A): 4.372 -0.381 0.058 1.086 -1.575 0.340 RESID 164 (G): 0.846 ----- -2.050 0.790 ----- -0.231 RESID 165 (A): -2.202 0.008 -2.597 1.084 0.169 -0.457 RESID 166 (G): -0.067 ----- -2.834 -0.527 ----- 0.008 RESID 167 (S): -1.334 0.694 -2.747 -0.405 0.893 0.310 RESID 168 (W): 2.319 -0.377 -4.372 0.364 -0.932 -0.233 RESID 169 (L): -2.229 -0.037 -2.298 0.599 0.560 -0.230 RESID 170 (K): -0.077 -0.027 -3.795 -0.285 0.275 -0.242 RESID 171 (Y): 1.303 -0.328 -4.878 -0.020 -0.459 0.112 RESID 172 (I): -3.419 -0.335 -0.721 1.161 1.113 -0.368 RESID 173 (R): 4.677 -0.272 ----- ----- ----- 1.362 RESID 174 (V): -2.330 0.392 -2.538 -2.033 0.490 -0.770 RESID 175 (A): -0.195 -0.124 -2.722 -0.342 -0.022 0.111 RESID 176 (C): 2.201 -0.111 -2.782 1.364 1.740 0.651 RESID 177 (S): 0.029 0.035 -2.811 -0.151 0.728 0.424 RESID 178 (C): ----- -0.538 ----- 1.545 -0.617 -0.239 RESID 179 (D): 1.920 -0.205 ----- 0.479 -0.204 0.385 RESID 180 (D): -2.038 -0.037 -3.109 -0.645 -0.333 0.028 RESID 181 (Q): -0.584 -0.393 -2.351 -0.311 0.083 -0.546 RESID 182 (N): -4.049 -0.161 ----- 1.592 1.003 0.555 RESID 183 (L): -1.729 0.305 ----- -1.259 3.241 0.395 RESID 184 (T): -2.463 -0.559 -2.433 -0.682 0.331 0.902 RESID 185 (M): -3.055 0.523 -1.869 1.232 -0.746 0.149 RESID 186 (C): -1.403 0.020 -4.019 -0.546 -0.095 0.465 RESID 187 (Q): -0.787 0.306 -1.999 0.074 0.606 -0.343 RESID 188 (I): -1.285 -0.068 -2.012 1.680 3.180 -0.287 RESID 189 (S): 1.157 -0.216 ----- 0.024 -0.123 0.165 RESID 190 (E): 2.780 0.118 -2.111 -0.204 -0.110 -0.054 RESID 191 (Q): 2.559 0.121 -2.154 0.542 0.383 0.799 RESID 192 (I): -2.792 0.505 -2.879 -0.558 1.823 0.025 RESID 193 (Y): -2.424 -0.210 -2.382 0.247 -0.784 -0.358 RESID 194 (Y): -3.206 0.679 -2.633 -0.699 1.141 0.099 RESID 195 (K): -1.085 -0.042 -1.857 0.767 0.018 1.191 RESID 196 (V): 4.400 0.074 -1.256 2.984 -1.065 1.254 RESID 197 (I): 1.988 0.369 -3.776 -0.481 1.379 0.010 RESID 198 (K): 3.847 0.064 -5.287 0.802 1.517 0.255 RESID 199 (D): -1.818 0.156 -2.239 1.058 -0.282 -0.190 RESID 200 (I): 1.440 -0.105 -2.241 1.450 0.713 0.880 RESID 201 (E): -1.394 0.057 -4.348 -0.212 -0.018 0.079 RESID 202 (P): ----- -0.403 -1.653 -0.732 -1.064 ----- RESID 203 (G): 0.084 ----- -1.243 0.093 ----- 0.449 RESID 204 (E): -0.567 0.050 -2.347 1.319 -0.772 0.277 RESID 205 (E): -0.534 -1.184 -0.965 1.016 -2.163 -0.862 RESID 206 (L): 2.524 -0.381 -2.965 2.859 -1.532 0.319 RESID 207 (L): 0.220 0.958 ----- 0.148 4.361 1.091 RESID 208 (V): 1.573 0.615 -0.957 -0.552 -0.376 0.434 RESID 209 (H): 0.077 -0.181 ----- 2.282 3.759 -0.833 RESID 210 (V): -0.279 -0.219 ----- 2.477 -1.914 -0.591 RESID 211 (K): 0.329 0.095 -2.874 -2.589 0.673 -0.220 RESID 212 (E): 6.004 -0.246 -1.355 1.422 0.135 0.392 RESID 213 (G): 1.273 ----- -1.955 0.014 ----- -0.167 RESID 214 (V): -5.309 -0.759 -1.192 -1.665 -0.117 -1.276 RESID 215 (Y): 5.205 0.124 -1.690 -4.029 0.052 0.474 RESID 216 (P): ----- -0.096 -4.211 0.794 -0.159 ----- RESID 217 (L): 2.054 0.192 -3.899 -1.922 1.174 -0.038 RESID 218 (G): 6.839 ----- -3.768 -0.738 ----- -0.036 RESID 219 (T): -1.938 -0.191 -2.268 -0.924 0.584 0.495 RESID 220 (V): -0.119 0.119 -3.589 -0.572 1.023 0.635 RESID 221 (P): ----- 0.136 ----- -4.067 0.928 ----- RESID 222 (P): ----- 0.097 -2.600 -1.260 0.796 ----- RESID 223 (G): 2.714 ----- -2.384 1.305 ----- 0.655 RESID 224 (L): 1.446 -0.118 -2.768 -0.825 -0.002 0.753 RESID 225 (D): 1.878 0.036 -4.088 -1.167 0.352 -0.309 DATA CS_STAT_INFO N RMS: 3.272 ppm Count: 156 Average Difference: -0.836 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 188 Average Difference: 0.016 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 2.831 ppm Count: 160 Average Difference: 2.625 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.473 ppm Count: 173 Average Difference: 0.082 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 157 Average Difference: -0.437 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 158 Average Difference: -0.135 +/- 0.475 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.524 -0.094 RESID 52 (S): C 172.144 172.144 175.774 -3.630 RESID 52 (S): CA 58.527 58.527 58.776 -0.249 RESID 52 (S): CB 63.946 63.946 63.824 0.122 RESID 53 (G): N 110.774 110.774 110.257 0.517 RESID 53 (G): C 170.744 170.744 172.986 -2.242 RESID 53 (G): CA 45.110 45.110 44.733 0.377 RESID 53 (G): H 8.471 8.471 7.838 0.633 RESID 54 (F): N 120.775 120.775 121.351 -0.576 RESID 54 (F): HA 4.640 4.640 4.867 -0.227 RESID 54 (F): C 171.437 171.437 174.391 -2.954 RESID 54 (F): CA 55.790 55.790 53.681 2.109 RESID 54 (F): CB 39.224 39.224 41.536 -2.312 RESID 54 (F): H 8.047 8.047 8.371 -0.324 RESID 55 (P): HA 4.479 4.479 4.428 0.051 RESID 55 (P): C 174.390 174.390 175.502 -1.112 RESID 55 (P): CA 63.452 63.452 62.934 0.519 RESID 55 (P): CB 32.207 32.207 29.980 2.227 RESID 56 (T): N 113.925 113.925 115.182 -1.257 RESID 56 (T): HA 4.340 4.340 4.411 -0.071 RESID 56 (T): C 172.146 172.146 174.817 -2.671 RESID 56 (T): CA 61.752 61.752 64.803 -3.051 RESID 56 (T): CB 70.179 70.179 69.496 0.683 RESID 56 (T): H 8.264 8.264 8.283 -0.019 RESID 57 (S): N 117.375 117.375 113.313 4.062 RESID 57 (S): HA 4.438 4.438 4.680 -0.242 RESID 57 (S): C 172.095 172.095 173.000 -0.905 RESID 57 (S): CA 58.676 58.676 57.264 1.412 RESID 57 (S): CB 63.957 63.957 63.788 0.169 RESID 57 (S): H 8.323 8.323 8.263 0.060 RESID 58 (E): N 122.504 122.504 122.465 0.039 RESID 58 (E): HA 4.233 4.233 4.304 -0.071 RESID 58 (E): C 173.336 173.336 176.265 -2.929 RESID 58 (E): CA 56.854 56.854 55.775 1.079 RESID 58 (E): CB 30.463 30.463 28.192 2.271 RESID 58 (E): H 8.449 8.449 8.358 0.091 RESID 59 (D): N 120.563 120.563 122.525 -1.962 RESID 59 (D): HA 4.521 4.521 4.249 0.272 RESID 59 (D): C 173.225 173.225 175.273 -2.048 RESID 59 (D): CA 54.406 54.406 55.474 -1.068 RESID 59 (D): CB 41.335 41.335 39.524 1.811 RESID 59 (D): H 8.167 8.167 8.268 -0.101 RESID 60 (F): N 120.793 120.793 113.942 6.851 RESID 60 (F): HA 4.626 4.626 4.134 0.492 RESID 60 (F): C 172.838 172.838 174.097 -1.259 RESID 60 (F): CA 57.735 57.735 59.088 -1.353 RESID 60 (F): CB 39.727 39.727 38.556 1.171 RESID 60 (F): H 8.088 8.088 7.521 0.567 RESID 61 (T): N 119.640 119.640 117.141 2.499 RESID 61 (T): HA 4.491 4.491 4.692 -0.201 RESID 61 (T): C 169.676 169.676 172.219 -2.543 RESID 61 (T): CA 59.981 59.981 60.563 -0.582 RESID 61 (T): CB 70.028 70.028 69.044 0.984 RESID 61 (T): H 8.018 8.018 8.318 -0.299 RESID 62 (P): HA 4.329 4.329 4.533 -0.204 RESID 62 (P): C 174.240 174.240 176.752 -2.512 RESID 62 (P): CA 63.183 63.183 63.075 0.108 RESID 62 (P): CB 32.342 32.342 32.288 0.054 RESID 63 (K): N 122.264 122.264 123.064 -0.800 RESID 63 (K): HA 4.272 4.272 4.404 -0.132 RESID 63 (K): C 174.038 174.038 176.601 -2.563 RESID 63 (K): CA 56.222 56.222 56.744 -0.522 RESID 63 (K): CB 33.296 33.296 33.216 0.080 RESID 63 (K): H 8.444 8.444 8.830 -0.386 RESID 64 (E): N 122.351 122.351 119.708 2.643 RESID 64 (E): HA 4.258 4.258 4.535 -0.277 RESID 64 (E): C 174.233 174.233 176.190 -1.957 RESID 64 (E): CA 56.873 56.873 55.806 1.067 RESID 64 (E): CB 30.414 30.414 31.734 -1.320 RESID 64 (E): H 8.480 8.480 7.988 0.492 RESID 65 (G): N 110.469 110.469 108.720 1.749 RESID 65 (G): C 171.200 171.200 173.163 -1.963 RESID 65 (G): CA 45.165 45.165 44.330 0.835 RESID 65 (G): H 8.469 8.469 8.157 0.312 RESID 66 (S): N 116.744 116.744 115.965 0.779 RESID 66 (S): HA 4.764 4.764 4.840 -0.076 RESID 66 (S): C 170.460 170.460 172.906 -2.446 RESID 66 (S): CA 56.478 56.478 56.339 0.139 RESID 66 (S): CB 63.693 63.693 63.973 -0.280 RESID 66 (S): H 8.201 8.201 8.200 0.001 RESID 67 (P): HA 4.386 4.386 4.654 -0.268 RESID 67 (P): C 173.857 173.857 175.702 -1.845 RESID 67 (P): CA 63.281 63.281 62.078 1.203 RESID 67 (P): CB 32.098 32.098 32.201 -0.103 RESID 68 (Y): N 120.095 120.095 116.019 4.076 RESID 68 (Y): HA 4.492 4.492 4.888 -0.396 RESID 68 (Y): C 172.715 172.715 175.078 -2.363 RESID 68 (Y): CA 58.093 58.093 57.332 0.761 RESID 68 (Y): CB 39.015 39.015 38.761 0.254 RESID 68 (Y): H 8.082 8.082 8.459 -0.377 RESID 69 (E): N 123.930 123.930 124.686 -0.756 RESID 69 (E): HA 4.215 4.215 4.528 -0.313 RESID 69 (E): C 172.254 172.254 174.399 -2.145 RESID 69 (E): CA 55.675 55.675 54.261 1.414 RESID 69 (E): CB 31.093 31.093 33.322 -2.229 RESID 69 (E): H 7.923 7.923 9.270 -1.347 RESID 70 (A): N 127.077 127.077 121.377 5.700 RESID 70 (A): HA 4.451 4.451 4.747 -0.296 RESID 70 (A): C 172.765 172.765 175.203 -2.438 RESID 70 (A): CA 50.567 50.567 51.334 -0.767 RESID 70 (A): CB 18.263 18.263 18.700 -0.437 RESID 70 (A): H 8.181 8.181 8.346 -0.165 RESID 71 (P): HA 4.359 4.359 4.238 0.121 RESID 71 (P): C 173.821 173.821 177.339 -3.518 RESID 71 (P): CA 62.961 62.961 64.710 -1.749 RESID 71 (P): CB 32.176 32.176 32.163 0.013 RESID 72 (V): N 120.354 120.354 116.258 4.096 RESID 72 (V): HA 4.016 4.016 3.911 0.105 RESID 72 (V): C 172.842 172.842 176.041 -3.199 RESID 72 (V): CA 62.143 62.143 62.828 -0.685 RESID 72 (V): CB 33.027 33.027 31.872 1.155 RESID 72 (V): H 8.086 8.086 8.231 -0.145 RESID 73 (Y): N 125.130 125.130 118.619 6.511 RESID 73 (Y): HA 4.618 4.618 4.669 -0.051 RESID 73 (Y): C 171.991 171.991 175.222 -3.231 RESID 73 (Y): CA 57.616 57.616 57.803 -0.187 RESID 73 (Y): CB 39.321 39.321 40.047 -0.726 RESID 73 (Y): H 8.282 8.282 7.796 0.486 RESID 74 (I): N 126.556 126.556 122.404 4.152 RESID 74 (I): HA 4.371 4.371 4.366 0.005 RESID 74 (I): C 171.383 171.383 175.245 -3.862 RESID 74 (I): CA 58.034 58.034 58.662 -0.628 RESID 74 (I): CB 38.997 38.997 39.036 -0.039 RESID 74 (I): H 8.070 8.070 8.813 -0.743 RESID 75 (P): HA 4.200 4.200 4.433 -0.233 RESID 75 (P): C 174.350 174.350 176.136 -1.786 RESID 75 (P): CA 63.424 63.424 63.206 0.218 RESID 75 (P): CB 32.296 32.296 31.814 0.482 RESID 76 (E): N 120.037 120.037 118.460 1.577 RESID 76 (E): HA 4.190 4.190 4.231 -0.041 RESID 76 (E): C 173.531 173.531 176.897 -3.366 RESID 76 (E): CA 57.027 57.027 57.816 -0.789 RESID 76 (E): CB 30.427 30.427 29.326 1.101 RESID 76 (E): H 8.437 8.437 8.278 0.159 RESID 77 (D): N 120.575 120.575 117.733 2.842 RESID 77 (D): HA 4.588 4.588 4.596 -0.008 RESID 77 (D): C 173.044 173.044 176.823 -3.779 RESID 77 (D): CA 54.336 54.336 55.074 -0.738 RESID 77 (D): CB 41.020 41.020 41.535 -0.515 RESID 77 (D): H 8.335 8.335 8.394 -0.059 RESID 78 (I): N 122.111 122.111 118.785 3.326 RESID 78 (I): HA 4.455 4.455 4.395 0.060 RESID 78 (I): C 171.247 171.247 174.375 -3.128 RESID 78 (I): CA 58.394 58.394 58.212 0.182 RESID 78 (I): CB 39.184 39.184 37.837 1.347 RESID 78 (I): H 7.719 7.719 7.595 0.124 RESID 79 (P): HA 4.463 4.463 4.660 -0.197 RESID 79 (P): C 173.022 173.022 175.795 -2.773 RESID 79 (P): CA 62.999 62.999 62.738 0.261 RESID 79 (P): CB 31.525 31.525 31.636 -0.111 RESID 80 (I): N 123.157 123.157 122.043 1.114 RESID 80 (I): HA 4.274 4.274 4.891 -0.617 RESID 80 (I): C 170.580 170.580 173.834 -3.254 RESID 80 (I): CA 57.508 57.508 57.023 0.485 RESID 80 (I): CB 41.706 41.706 39.160 2.546 RESID 80 (I): H 8.064 8.064 7.991 0.073 RESID 81 (P): HA 4.302 4.302 4.498 -0.196 RESID 81 (P): C 173.267 173.267 178.179 -4.912 RESID 81 (P): CA 63.302 63.302 62.706 0.595 RESID 81 (P): CB 32.515 32.515 32.266 0.249 RESID 82 (A): N 120.041 120.041 125.300 -5.259 RESID 82 (A): HA 4.109 4.109 3.958 0.151 RESID 82 (A): C 174.993 174.993 178.587 -3.594 RESID 82 (A): CA 54.203 54.203 54.698 -0.495 RESID 82 (A): CB 18.889 18.889 18.926 -0.037 RESID 82 (A): H 8.198 8.198 8.755 -0.557 RESID 83 (D): N 112.789 112.789 116.455 -3.666 RESID 83 (D): HA 4.058 4.058 4.536 -0.478 RESID 83 (D): C 170.378 170.378 175.507 -5.129 RESID 83 (D): CA 54.467 54.467 56.813 -2.346 RESID 83 (D): CB 40.043 40.043 40.747 -0.704 RESID 83 (D): H 7.979 7.979 8.231 -0.252 RESID 84 (F): N 116.398 116.398 115.443 0.955 RESID 84 (F): HA 5.321 5.321 4.428 0.893 RESID 84 (F): C 170.082 170.082 174.645 -4.563 RESID 84 (F): CA 55.924 55.924 56.532 -0.608 RESID 84 (F): CB 43.805 43.805 41.016 2.789 RESID 84 (F): H 7.815 7.815 7.206 0.609 RESID 85 (E): N 114.685 114.685 119.869 -5.184 RESID 85 (E): HA 4.749 4.749 4.598 0.151 RESID 85 (E): C 171.666 171.666 174.439 -2.773 RESID 85 (E): CA 54.438 54.438 54.608 -0.170 RESID 85 (E): CB 33.788 33.788 33.568 0.220 RESID 85 (E): H 8.975 8.975 8.707 0.268 RESID 86 (L): N 123.010 123.010 126.263 -3.253 RESID 86 (L): HA 5.643 5.643 4.699 0.944 RESID 86 (L): C 174.140 174.140 175.036 -0.896 RESID 86 (L): CA 53.490 53.490 54.163 -0.673 RESID 86 (L): CB 43.065 43.065 44.915 -1.850 RESID 86 (L): H 8.676 8.676 8.525 0.151 RESID 87 (R): N 119.397 119.397 122.009 -2.612 RESID 87 (R): HA 4.443 4.443 4.574 -0.131 RESID 87 (R): C 173.059 173.059 174.524 -1.465 RESID 87 (R): CA 55.249 55.249 54.985 0.264 RESID 87 (R): CB 32.472 32.472 31.771 0.701 RESID 87 (R): H 8.625 8.625 8.126 0.499 RESID 88 (E): N 124.841 124.841 124.082 0.759 RESID 88 (E): HA 4.040 4.040 4.666 -0.626 RESID 88 (E): C 173.449 173.449 176.017 -2.568 RESID 88 (E): CA 59.203 59.203 57.643 1.560 RESID 88 (E): CB 30.222 30.222 31.496 -1.274 RESID 88 (E): H 8.901 8.901 8.459 0.442 RESID 89 (S): N 120.127 120.127 117.288 2.839 RESID 89 (S): HA 3.839 3.839 4.697 -0.858 RESID 89 (S): CA 56.325 56.325 59.088 -2.763 RESID 89 (S): CB 63.971 63.971 65.041 -1.070 RESID 89 (S): H 9.243 9.243 8.918 0.325 RESID 90 (S): C 172.661 172.661 174.822 -2.161 RESID 90 (S): CA 60.661 60.661 58.373 2.288 RESID 90 (S): CB 64.349 64.349 64.010 0.339 RESID 90 (S): H 8.819 8.819 8.299 0.520 RESID 91 (I): N 128.603 128.603 117.314 11.289 RESID 91 (I): CA 56.852 56.852 60.052 -3.200 RESID 91 (I): CB 35.456 35.456 37.285 -1.829 RESID 91 (I): H 9.136 9.136 8.523 0.613 RESID 92 (P): HA 4.363 4.363 4.517 -0.154 RESID 92 (P): C 175.824 175.824 177.548 -1.724 RESID 92 (P): CA 64.222 64.222 63.952 0.270 RESID 92 (P): CB 31.742 31.742 31.804 -0.062 RESID 93 (G): N 112.339 112.339 112.142 0.197 RESID 93 (G): C 172.267 172.267 174.304 -2.037 RESID 93 (G): CA 45.870 45.870 45.235 0.635 RESID 93 (G): H 8.867 8.867 8.799 0.068 RESID 94 (A): N 122.525 122.525 122.506 0.019 RESID 94 (A): HA 4.183 4.183 4.530 -0.347 RESID 94 (A): C 174.910 174.910 176.099 -1.189 RESID 94 (A): CA 54.196 54.196 52.254 1.942 RESID 94 (A): CB 19.762 19.762 21.008 -1.246 RESID 94 (A): H 7.717 7.717 7.752 -0.035 RESID 95 (G): N 105.191 105.191 106.417 -1.226 RESID 95 (G): C 170.989 170.989 173.236 -2.247 RESID 95 (G): CA 44.292 44.292 44.842 -0.550 RESID 95 (G): H 8.240 8.240 8.138 0.102 RESID 96 (L): N 123.649 123.649 119.961 3.688 RESID 96 (L): HA 4.108 4.108 4.831 -0.723 RESID 96 (L): C 173.988 173.988 176.891 -2.903 RESID 96 (L): CA 55.745 55.745 55.236 0.509 RESID 96 (L): CB 43.589 43.589 42.093 1.496 RESID 96 (L): H 8.738 8.738 7.684 1.054 RESID 97 (G): N 109.780 109.780 107.307 2.473 RESID 97 (G): C 169.167 169.167 172.452 -3.285 RESID 97 (G): CA 43.700 43.700 45.450 -1.750 RESID 97 (G): H 8.817 8.817 8.078 0.739 RESID 98 (V): N 118.981 118.981 114.678 4.303 RESID 98 (V): HA 4.758 4.758 5.306 -0.548 RESID 98 (V): C 171.337 171.337 174.731 -3.394 RESID 98 (V): CA 62.239 62.239 59.083 3.156 RESID 98 (V): CB 33.959 33.959 34.630 -0.671 RESID 98 (V): H 8.789 8.789 8.282 0.507 RESID 99 (W): N 127.030 127.030 125.250 1.780 RESID 99 (W): HA 5.021 5.021 5.040 -0.019 RESID 99 (W): C 173.710 173.710 176.018 -2.308 RESID 99 (W): CA 55.577 55.577 55.760 -0.183 RESID 99 (W): CB 30.688 30.688 29.047 1.641 RESID 99 (W): H 9.475 9.475 8.830 0.645 RESID 100 (A): N 124.398 124.398 128.008 -3.610 RESID 100 (A): HA 4.596 4.596 4.594 0.002 RESID 100 (A): C 177.712 177.712 177.726 -0.014 RESID 100 (A): CA 53.541 53.541 52.950 0.591 RESID 100 (A): CB 19.977 19.977 19.067 0.910 RESID 100 (A): H 8.891 8.891 8.852 0.039 RESID 101 (K): N 120.235 120.235 124.601 -4.366 RESID 101 (K): HA 4.503 4.503 4.318 0.185 RESID 101 (K): C 172.284 172.284 175.860 -3.576 RESID 101 (K): CA 56.091 56.091 55.947 0.144 RESID 101 (K): CB 32.425 32.425 33.011 -0.586 RESID 101 (K): H 8.691 8.691 8.681 0.010 RESID 102 (R): N 116.561 116.561 117.118 -0.557 RESID 102 (R): HA 4.602 4.602 4.522 0.080 RESID 102 (R): C 169.909 169.909 174.877 -4.968 RESID 102 (R): CA 53.700 53.700 54.014 -0.314 RESID 102 (R): CB 32.645 32.645 32.386 0.259 RESID 102 (R): H 7.701 7.701 7.297 0.404 RESID 103 (K): N 118.794 118.794 123.340 -4.546 RESID 103 (K): HA 4.626 4.626 4.421 0.205 RESID 103 (K): C 174.856 174.856 175.714 -0.858 RESID 103 (K): CA 56.208 56.208 55.725 0.483 RESID 103 (K): CB 33.104 33.104 31.605 1.498 RESID 103 (K): H 8.233 8.233 8.163 0.070 RESID 104 (M): N 126.735 126.735 125.248 1.487 RESID 104 (M): HA 4.761 4.761 4.711 0.050 RESID 104 (M): C 172.149 172.149 175.945 -3.796 RESID 104 (M): CA 53.856 53.856 55.506 -1.650 RESID 104 (M): CB 35.235 35.235 34.292 0.943 RESID 104 (M): H 9.428 9.428 8.095 1.333 RESID 105 (E): N 122.936 122.936 118.264 4.672 RESID 105 (E): HA 4.487 4.487 4.844 -0.357 RESID 105 (E): C 173.409 173.409 174.746 -1.337 RESID 105 (E): CA 54.831 54.831 54.367 0.465 RESID 105 (E): CB 32.214 32.214 33.310 -1.096 RESID 105 (E): H 9.056 9.056 9.554 -0.498 RESID 106 (A): N 122.378 122.378 123.032 -0.654 RESID 106 (A): HA 3.587 3.587 3.926 -0.339 RESID 106 (A): C 175.534 175.534 177.989 -2.455 RESID 106 (A): CA 53.751 53.751 53.515 0.236 RESID 106 (A): CB 17.499 17.499 18.447 -0.948 RESID 106 (A): H 8.491 8.491 8.597 -0.106 RESID 107 (G): N 111.815 111.815 111.142 0.673 RESID 107 (G): C 172.387 172.387 174.499 -2.112 RESID 107 (G): CA 44.818 44.818 44.893 -0.075 RESID 107 (G): H 8.969 8.969 8.318 0.651 RESID 108 (E): N 121.862 121.862 120.772 1.090 RESID 108 (E): HA 4.209 4.209 4.443 -0.234 RESID 108 (E): C 172.323 172.323 174.996 -2.673 RESID 108 (E): CA 59.041 59.041 55.675 3.366 RESID 108 (E): CB 30.801 30.801 30.875 -0.074 RESID 108 (E): H 7.978 7.978 7.767 0.211 RESID 109 (R): N 120.380 120.380 119.462 0.918 RESID 109 (R): HA 5.452 5.452 5.509 -0.057 RESID 109 (R): C 172.971 172.971 175.898 -2.927 RESID 109 (R): CA 54.884 54.884 54.534 0.350 RESID 109 (R): CB 34.180 34.180 33.536 0.644 RESID 109 (R): H 8.607 8.607 8.539 0.068 RESID 110 (L): N 122.879 122.879 122.529 0.350 RESID 110 (L): HA 5.020 5.020 4.715 0.305 RESID 110 (L): C 172.972 172.972 176.495 -3.523 RESID 110 (L): CA 53.961 53.961 53.429 0.532 RESID 110 (L): CB 45.416 45.416 43.047 2.369 RESID 110 (L): H 9.389 9.389 9.210 0.179 RESID 111 (G): N 108.477 108.477 108.748 -0.271 RESID 111 (G): C 168.520 168.520 171.153 -2.633 RESID 111 (G): CA 43.599 43.599 45.276 -1.677 RESID 111 (G): H 8.877 8.877 8.061 0.816 RESID 112 (P): HA 3.858 3.858 4.552 -0.694 RESID 112 (P): CA 62.473 62.473 62.091 0.382 RESID 112 (P): CB 35.305 35.305 32.144 3.161 RESID 113 (C): N 118.717 118.717 124.199 -5.482 RESID 113 (C): HA 4.290 4.290 4.066 0.224 RESID 113 (C): C 171.349 171.349 174.278 -2.929 RESID 113 (C): CA 58.331 58.331 61.611 -3.280 RESID 113 (C): CB 28.656 28.656 27.887 0.769 RESID 113 (C): H 8.701 8.701 7.938 0.763 RESID 114 (V): N 122.343 122.343 119.011 3.332 RESID 114 (V): HA 4.142 4.142 4.293 -0.151 RESID 114 (V): CA 62.188 62.188 61.679 0.509 RESID 114 (V): CB 32.921 32.921 32.724 0.197 RESID 114 (V): H 8.237 8.237 7.791 0.446 RESID 115 (V): N 123.058 123.058 124.072 -1.014 RESID 115 (V): HA 4.139 4.139 4.455 -0.316 RESID 115 (V): C 172.743 172.743 175.579 -2.836 RESID 115 (V): CA 61.879 61.879 60.106 1.773 RESID 115 (V): CB 33.370 33.370 30.999 2.371 RESID 115 (V): H 8.049 8.049 8.535 -0.486 RESID 116 (V): N 124.810 124.810 119.987 4.823 RESID 116 (V): HA 4.390 4.390 4.244 0.146 RESID 116 (V): C 171.398 171.398 175.015 -3.617 RESID 116 (V): CA 59.689 59.689 63.132 -3.443 RESID 116 (V): CB 33.203 33.203 29.764 3.439 RESID 116 (V): H 8.253 8.253 7.916 0.337 RESID 117 (P): HA 4.354 4.354 4.430 -0.076 RESID 117 (P): C 173.835 173.835 177.017 -3.182 RESID 117 (P): CA 62.992 62.992 64.120 -1.128 RESID 117 (P): CB 32.213 32.213 32.440 -0.227 RESID 118 (R): N 121.257 121.257 117.172 4.085 RESID 118 (R): HA 4.225 4.225 4.572 -0.347 RESID 118 (R): C 173.724 173.724 173.864 -0.140 RESID 118 (R): CA 56.202 56.202 54.530 1.672 RESID 118 (R): CB 31.270 31.270 33.639 -2.369 RESID 118 (R): H 8.287 8.287 7.777 0.510 RESID 119 (A): N 124.909 124.909 119.749 5.160 RESID 119 (A): HA 4.240 4.240 3.824 0.416 RESID 119 (A): C 174.636 174.636 176.434 -1.798 RESID 119 (A): CA 52.548 52.548 51.367 1.181 RESID 119 (A): CB 19.435 19.435 21.075 -1.639 RESID 119 (A): H 8.344 8.344 7.855 0.489 RESID 120 (A): N 123.145 123.145 123.313 -0.168 RESID 120 (A): HA 4.237 4.237 3.979 0.258 RESID 120 (A): C 174.814 174.814 176.516 -1.702 RESID 120 (A): CA 52.503 52.503 52.613 -0.110 RESID 120 (A): CB 19.607 19.607 16.692 2.915 RESID 120 (A): H 8.144 8.144 8.394 -0.250 RESID 121 (A): N 122.898 122.898 120.884 2.014 RESID 121 (A): HA 4.276 4.276 4.054 0.222 RESID 121 (A): C 174.877 174.877 177.340 -2.463 RESID 121 (A): CA 52.526 52.526 54.243 -1.717 RESID 121 (A): CB 19.652 19.652 19.566 0.086 RESID 121 (A): H 8.175 8.175 7.741 0.434 RESID 122 (K): N 120.199 120.199 116.133 4.066 RESID 122 (K): HA 4.288 4.288 4.450 -0.162 RESID 122 (K): C 174.079 174.079 176.692 -2.613 RESID 122 (K): CA 56.340 56.340 55.428 0.912 RESID 122 (K): CB 33.465 33.465 34.799 -1.334 RESID 122 (K): H 8.270 8.270 7.650 0.620 RESID 123 (E): N 121.574 121.574 119.411 2.163 RESID 123 (E): HA 4.149 4.149 4.222 -0.073 RESID 123 (E): C 174.001 174.001 178.036 -4.035 RESID 123 (E): CA 57.163 57.163 58.993 -1.830 RESID 123 (E): CB 30.195 30.195 29.848 0.347 RESID 123 (E): H 8.510 8.510 8.724 -0.214 RESID 124 (T): N 112.720 112.720 113.433 -0.713 RESID 124 (T): HA 4.237 4.237 4.487 -0.250 RESID 124 (T): C 171.486 171.486 173.337 -1.851 RESID 124 (T): CA 61.710 61.710 61.444 0.265 RESID 124 (T): CB 69.961 69.961 68.892 1.069 RESID 124 (T): H 7.874 7.874 7.797 0.077 RESID 125 (D): N 122.220 122.220 120.140 2.080 RESID 125 (D): HA 4.531 4.531 4.624 -0.093 RESID 125 (D): C 173.272 173.272 175.852 -2.580 RESID 125 (D): CA 54.486 54.486 55.751 -1.265 RESID 125 (D): CB 41.310 41.310 41.267 0.043 RESID 125 (D): H 8.138 8.138 8.083 0.055 RESID 126 (F): N 120.262 120.262 120.852 -0.590 RESID 126 (F): HA 4.494 4.494 4.697 -0.203 RESID 126 (F): C 173.581 173.581 175.401 -1.820 RESID 126 (F): CA 58.198 58.198 57.894 0.304 RESID 126 (F): CB 39.511 39.511 42.812 -3.301 RESID 126 (F): H 8.129 8.129 8.135 -0.006 RESID 127 (G): N 110.244 110.244 106.792 3.452 RESID 127 (G): C 171.544 171.544 174.766 -3.222 RESID 127 (G): CA 45.653 45.653 44.843 0.810 RESID 127 (G): H 8.274 8.274 8.059 0.215 RESID 128 (W): N 120.677 120.677 120.222 0.455 RESID 128 (W): HA 4.583 4.583 4.439 0.144 RESID 128 (W): C 173.767 173.767 174.839 -1.072 RESID 128 (W): CA 57.759 57.759 60.042 -2.283 RESID 128 (W): CB 29.746 29.746 29.121 0.625 RESID 128 (W): H 7.854 7.854 8.135 -0.281 RESID 129 (E): N 121.560 121.560 113.703 7.857 RESID 129 (E): HA 4.104 4.104 4.116 -0.012 RESID 129 (E): C 173.635 173.635 177.099 -3.464 RESID 129 (E): CA 57.240 57.240 56.591 0.649 RESID 129 (E): CB 30.324 30.324 29.273 1.051 RESID 129 (E): H 8.399 8.399 7.417 0.982 RESID 130 (Q): N 120.507 120.507 117.242 3.265 RESID 130 (Q): HA 4.217 4.217 4.469 -0.252 RESID 130 (Q): C 173.104 173.104 176.609 -3.505 RESID 130 (Q): CA 56.195 56.195 56.321 -0.126 RESID 130 (Q): CB 29.658 29.658 31.810 -2.152 RESID 130 (Q): H 8.117 8.117 7.533 0.584 RESID 131 (I): N 121.917 121.917 116.838 5.079 RESID 131 (I): HA 4.127 4.127 4.286 -0.159 RESID 131 (I): C 173.479 173.479 175.193 -1.714 RESID 131 (I): CA 61.418 61.418 60.694 0.724 RESID 131 (I): CB 38.753 38.753 38.919 -0.166 RESID 131 (I): H 8.043 8.043 8.651 -0.608 RESID 132 (L): N 125.652 125.652 118.421 7.231 RESID 132 (L): HA 4.435 4.435 4.832 -0.397 RESID 132 (L): C 174.619 174.619 175.728 -1.109 RESID 132 (L): CA 55.161 55.161 54.914 0.246 RESID 132 (L): CB 42.404 42.404 45.374 -2.970 RESID 132 (L): H 8.266 8.266 8.162 0.104 RESID 133 (T): N 114.237 114.237 111.369 2.868 RESID 133 (T): HA 4.231 4.231 4.508 -0.277 RESID 133 (T): C 171.483 171.483 174.397 -2.914 RESID 133 (T): CA 61.850 61.850 62.059 -0.209 RESID 133 (T): CB 70.011 70.011 69.508 0.503 RESID 133 (T): H 8.031 8.031 8.131 -0.100 RESID 134 (D): N 122.360 122.360 121.488 0.872 RESID 134 (D): HA 4.616 4.616 4.388 0.228 RESID 134 (D): C 173.418 173.418 176.955 -3.537 RESID 134 (D): CA 54.601 54.601 55.862 -1.261 RESID 134 (D): CB 41.288 41.288 40.731 0.557 RESID 134 (D): H 8.288 8.288 7.929 0.359 RESID 135 (V): N 119.071 119.071 115.142 3.929 RESID 135 (V): HA 4.105 4.105 3.593 0.512 RESID 135 (V): C 173.372 173.372 174.447 -1.075 RESID 135 (V): CA 62.340 62.340 64.090 -1.750 RESID 135 (V): CB 33.053 33.053 30.965 2.088 RESID 135 (V): H 7.934 7.934 8.153 -0.219 RESID 136 (E): N 124.266 124.266 117.730 6.536 RESID 136 (E): HA 4.293 4.293 4.308 -0.015 RESID 136 (E): C 173.594 173.594 176.382 -2.788 RESID 136 (E): CA 56.651 56.651 56.013 0.638 RESID 136 (E): CB 30.613 30.613 30.167 0.446 RESID 136 (E): H 8.385 8.385 7.935 0.450 RESID 137 (V): N 121.477 121.477 114.847 6.630 RESID 137 (V): HA 4.126 4.126 4.290 -0.164 RESID 137 (V): C 173.356 173.356 175.412 -2.056 RESID 137 (V): CA 62.187 62.187 62.077 0.110 RESID 137 (V): CB 33.140 33.140 32.073 1.067 RESID 137 (V): H 8.139 8.139 8.207 -0.068 RESID 138 (S): N 120.905 120.905 118.349 2.556 RESID 138 (S): HA 4.342 4.342 4.794 -0.452 RESID 138 (S): C 170.251 170.251 172.463 -2.212 RESID 138 (S): CA 56.286 56.286 56.085 0.201 RESID 138 (S): CB 63.474 63.474 63.831 -0.358 RESID 138 (S): H 8.429 8.429 7.674 0.755 RESID 139 (P): HA 4.410 4.410 4.495 -0.085 RESID 139 (P): C 174.425 174.425 176.846 -2.421 RESID 139 (P): CA 63.588 63.588 63.083 0.505 RESID 139 (P): CB 32.235 32.235 31.953 0.282 RESID 140 (Q): N 120.148 120.148 126.612 -6.464 RESID 140 (Q): HA 4.269 4.269 4.189 0.080 RESID 140 (Q): C 173.522 173.522 175.438 -1.916 RESID 140 (Q): CA 56.195 56.195 54.713 1.482 RESID 140 (Q): CB 29.695 29.695 29.914 -0.219 RESID 140 (Q): H 8.407 8.407 7.901 0.506 RESID 141 (E): N 121.906 121.906 118.385 3.521 RESID 141 (E): HA 4.255 4.255 3.872 0.383 RESID 141 (E): C 174.411 174.411 175.161 -0.750 RESID 141 (E): CA 57.066 57.066 57.035 0.031 RESID 141 (E): CB 30.239 30.239 28.571 1.668 RESID 141 (E): H 8.372 8.372 8.263 0.109 RESID 142 (G): N 109.893 109.893 105.206 4.687 RESID 142 (G): C 171.415 171.415 174.197 -2.782 RESID 142 (G): CA 45.483 45.483 45.365 0.118 RESID 142 (G): H 8.439 8.439 8.399 0.040 RESID 143 (C): N 118.750 118.750 116.217 2.533 RESID 143 (C): HA 4.523 4.523 4.312 0.211 RESID 143 (C): C 172.064 172.064 174.613 -2.549 RESID 143 (C): CA 58.616 58.616 61.987 -3.372 RESID 143 (C): CB 28.303 28.303 26.933 1.371 RESID 143 (C): H 8.129 8.129 8.053 0.076 RESID 144 (I): N 123.351 123.351 118.940 4.411 RESID 144 (I): HA 4.242 4.242 4.478 -0.236 RESID 144 (I): C 173.736 173.736 175.886 -2.150 RESID 144 (I): CA 61.464 61.464 60.835 0.629 RESID 144 (I): CB 38.870 38.870 38.535 0.335 RESID 144 (I): H 8.283 8.283 7.996 0.287 RESID 145 (T): N 119.093 119.093 119.877 -0.784 RESID 145 (T): HA 4.311 4.311 4.468 -0.157 RESID 145 (T): C 171.494 171.494 175.363 -3.869 RESID 145 (T): CA 62.220 62.220 62.521 -0.301 RESID 145 (T): CB 69.808 69.808 69.465 0.343 RESID 145 (T): H 8.223 8.223 8.476 -0.253 RESID 146 (K): N 124.629 124.629 120.629 4.000 RESID 146 (K): HA 4.374 4.374 4.585 -0.211 RESID 146 (K): C 173.611 173.611 176.385 -2.774 RESID 146 (K): CA 56.308 56.308 56.618 -0.310 RESID 146 (K): CB 33.454 33.454 33.968 -0.514 RESID 146 (K): H 8.297 8.297 8.373 -0.076 RESID 147 (I): N 122.693 122.693 121.368 1.325 RESID 147 (I): HA 4.176 4.176 4.112 0.064 RESID 147 (I): C 173.623 173.623 175.888 -2.265 RESID 147 (I): CA 61.363 61.363 62.114 -0.751 RESID 147 (I): CB 38.938 38.938 38.083 0.855 RESID 147 (I): H 8.246 8.246 8.205 0.041 RESID 148 (S): N 119.456 119.456 119.544 -0.088 RESID 148 (S): HA 4.436 4.436 4.819 -0.383 RESID 148 (S): C 171.932 171.932 173.973 -2.041 RESID 148 (S): CA 58.526 58.526 56.566 1.960 RESID 148 (S): CB 64.030 64.030 65.892 -1.862 RESID 148 (S): H 8.302 8.302 8.388 -0.086 RESID 149 (E): N 123.074 123.074 119.560 3.514 RESID 149 (E): HA 4.266 4.266 4.355 -0.089 RESID 149 (E): C 173.430 173.430 175.302 -1.872 RESID 149 (E): CA 56.990 56.990 56.218 0.773 RESID 149 (E): CB 30.644 30.644 30.413 0.231 RESID 149 (E): H 8.458 8.458 8.497 -0.039 RESID 150 (D): N 120.974 120.974 120.301 0.673 RESID 150 (D): HA 4.594 4.594 4.686 -0.092 RESID 150 (D): C 173.710 173.710 176.448 -2.738 RESID 150 (D): CA 54.358 54.358 53.236 1.122 RESID 150 (D): CB 41.292 41.292 42.643 -1.351 RESID 150 (D): H 8.335 8.335 8.362 -0.027 RESID 151 (L): N 123.113 123.113 118.774 4.339 RESID 151 (L): HA 4.282 4.282 4.290 -0.008 RESID 151 (L): C 175.545 175.545 176.413 -0.868 RESID 151 (L): CA 55.707 55.707 55.733 -0.026 RESID 151 (L): CB 42.160 42.160 42.234 -0.074 RESID 151 (L): H 8.232 8.232 7.991 0.241 RESID 152 (G): N 109.218 109.218 104.771 4.447 RESID 152 (G): C 171.965 171.965 174.867 -2.902 RESID 152 (G): CA 45.758 45.758 44.831 0.927 RESID 152 (G): H 8.459 8.459 8.376 0.083 RESID 153 (S): N 115.453 115.453 116.548 -1.095 RESID 153 (S): HA 4.400 4.400 4.224 0.176 RESID 153 (S): C 172.166 172.166 174.788 -2.622 RESID 153 (S): CA 58.773 58.773 60.728 -1.955 RESID 153 (S): CB 64.029 64.029 63.358 0.671 RESID 153 (S): H 8.101 8.101 8.113 -0.012 RESID 154 (E): N 122.670 122.670 117.142 5.528 RESID 154 (E): HA 4.238 4.238 4.455 -0.217 RESID 154 (E): C 173.872 173.872 174.375 -0.503 RESID 154 (E): CA 57.202 57.202 56.749 0.452 RESID 154 (E): CB 30.209 30.209 31.547 -1.338 RESID 154 (E): H 8.544 8.544 8.244 0.300 RESID 155 (K): N 121.098 121.098 119.894 1.204 RESID 155 (K): HA 4.217 4.217 4.791 -0.574 RESID 155 (K): C 173.533 173.533 174.827 -1.294 RESID 155 (K): CA 56.645 56.645 56.005 0.640 RESID 155 (K): CB 33.184 33.184 32.255 0.929 RESID 155 (K): H 8.129 8.129 8.076 0.053 RESID 156 (F): N 120.374 120.374 122.867 -2.493 RESID 156 (F): HA 4.639 4.639 4.813 -0.174 RESID 156 (F): C 172.778 172.778 174.787 -2.009 RESID 156 (F): CA 57.750 57.750 56.336 1.414 RESID 156 (F): CB 39.923 39.923 41.524 -1.601 RESID 156 (F): H 8.115 8.115 8.261 -0.146 RESID 157 (C): N 121.137 121.137 121.135 0.002 RESID 157 (C): HA 4.517 4.517 4.979 -0.462 RESID 157 (C): C 171.695 171.695 174.700 -3.005 RESID 157 (C): CA 58.322 58.322 57.587 0.735 RESID 157 (C): CB 28.452 28.452 26.985 1.467 RESID 157 (C): H 8.217 8.217 8.538 -0.321 RESID 158 (V): N 122.426 122.426 118.514 3.912 RESID 158 (V): HA 4.066 4.066 4.329 -0.263 RESID 158 (V): C 173.053 173.053 174.834 -1.781 RESID 158 (V): CA 62.512 62.512 61.007 1.505 RESID 158 (V): CB 33.068 33.068 33.103 -0.035 RESID 158 (V): H 8.245 8.245 8.809 -0.564 RESID 159 (D): N 123.630 123.630 120.701 2.929 RESID 159 (D): HA 4.585 4.585 4.639 -0.054 RESID 159 (D): C 173.728 173.728 176.011 -2.283 RESID 159 (D): CA 54.344 54.344 55.351 -1.007 RESID 159 (D): CB 41.618 41.618 41.824 -0.206 RESID 159 (D): H 8.302 8.302 8.548 -0.246 RESID 160 (A): N 125.219 125.219 125.133 0.086 RESID 160 (A): HA 4.213 4.213 4.588 -0.375 RESID 160 (A): C 175.395 175.395 178.081 -2.686 RESID 160 (A): CA 53.357 53.357 53.639 -0.283 RESID 160 (A): CB 19.170 19.170 19.799 -0.629 RESID 160 (A): H 8.337 8.337 8.438 -0.101 RESID 161 (N): N 116.445 116.445 117.228 -0.783 RESID 161 (N): HA 4.653 4.653 4.852 -0.199 RESID 161 (N): C 173.038 173.038 174.813 -1.775 RESID 161 (N): CA 53.804 53.804 54.026 -0.222 RESID 161 (N): CB 38.993 38.993 36.697 2.296 RESID 161 (N): H 8.413 8.413 8.587 -0.174 RESID 162 (Q): N 119.852 119.852 116.554 3.298 RESID 162 (Q): HA 4.283 4.283 5.009 -0.726 RESID 162 (Q): C 173.449 173.449 175.564 -2.115 RESID 162 (Q): CA 56.338 56.338 55.847 0.491 RESID 162 (Q): CB 29.469 29.469 31.049 -1.580 RESID 162 (Q): H 8.093 8.093 8.144 -0.051 RESID 163 (A): N 124.311 124.311 120.989 3.322 RESID 163 (A): HA 4.294 4.294 4.804 -0.510 RESID 163 (A): C 175.716 175.716 176.111 -0.395 RESID 163 (A): CA 53.327 53.327 51.720 1.607 RESID 163 (A): CB 19.322 19.322 21.255 -1.933 RESID 163 (A): H 8.287 8.287 8.007 0.280 RESID 164 (G): N 107.761 107.761 106.897 0.864 RESID 164 (G): C 171.927 171.927 175.286 -3.359 RESID 164 (G): CA 45.689 45.689 45.310 0.379 RESID 164 (G): H 8.357 8.357 8.672 -0.315 RESID 165 (A): N 123.681 123.681 122.634 1.047 RESID 165 (A): HA 4.290 4.290 3.945 0.345 RESID 165 (A): C 175.624 175.624 177.176 -1.552 RESID 165 (A): CA 53.518 53.518 53.636 -0.118 RESID 165 (A): CB 19.295 19.295 17.671 1.624 RESID 165 (A): H 8.203 8.203 8.453 -0.250 RESID 166 (G): N 106.409 106.409 105.217 1.192 RESID 166 (G): C 172.334 172.334 175.691 -3.357 RESID 166 (G): CA 45.586 45.586 45.693 -0.107 RESID 166 (G): H 8.459 8.459 8.304 0.155 RESID 167 (S): N 116.445 116.445 117.434 -0.989 RESID 167 (S): HA 4.280 4.280 4.465 -0.185 RESID 167 (S): C 172.937 172.937 176.078 -3.141 RESID 167 (S): CA 60.394 60.394 60.601 -0.207 RESID 167 (S): CB 63.792 63.792 63.502 0.290 RESID 167 (S): H 8.067 8.067 7.671 0.396 RESID 168 (W): N 121.206 121.206 120.987 0.219 RESID 168 (W): HA 4.290 4.290 4.716 -0.426 RESID 168 (W): C 173.360 173.360 177.777 -4.417 RESID 168 (W): CA 58.193 58.193 58.209 -0.016 RESID 168 (W): CB 27.867 27.867 28.736 -0.869 RESID 168 (W): H 8.188 8.188 8.364 -0.176 RESID 169 (L): N 119.610 119.610 120.396 -0.786 RESID 169 (L): HA 3.184 3.184 3.620 -0.436 RESID 169 (L): C 176.140 176.140 178.137 -1.997 RESID 169 (L): CA 57.390 57.390 56.558 0.832 RESID 169 (L): CB 41.436 41.436 40.634 0.802 RESID 169 (L): H 6.611 6.611 7.528 -0.917 RESID 170 (K): N 116.702 116.702 115.734 0.968 RESID 170 (K): HA 3.988 3.988 4.079 -0.091 RESID 170 (K): C 173.714 173.714 176.862 -3.148 RESID 170 (K): CA 57.649 57.649 57.200 0.449 RESID 170 (K): CB 31.578 31.578 31.118 0.460 RESID 170 (K): H 7.538 7.538 7.550 -0.012 RESID 171 (Y): N 118.331 118.331 117.695 0.636 RESID 171 (Y): HA 4.151 4.151 4.352 -0.201 RESID 171 (Y): C 171.181 171.181 175.326 -4.145 RESID 171 (Y): CA 59.410 59.410 59.263 0.147 RESID 171 (Y): CB 38.753 38.753 39.638 -0.885 RESID 171 (Y): H 7.541 7.541 7.583 -0.042 RESID 172 (I): N 117.899 117.899 120.603 -2.704 RESID 172 (I): HA 3.853 3.853 4.175 -0.322 RESID 172 (I): C 174.361 174.361 175.247 -0.886 RESID 172 (I): CA 63.362 63.362 61.647 1.715 RESID 172 (I): CB 37.455 37.455 36.658 0.797 RESID 172 (I): H 6.845 6.845 7.145 -0.300 RESID 173 (R): N 130.233 130.233 126.444 3.789 RESID 173 (R): HA 4.298 4.298 4.617 -0.319 RESID 173 (R): H 9.231 9.231 7.749 1.482 RESID 174 (V): N 118.466 118.466 119.277 -0.811 RESID 174 (V): HA 4.353 4.353 3.900 0.453 RESID 174 (V): C 173.392 173.392 176.481 -3.089 RESID 174 (V): CA 60.996 60.996 62.981 -1.986 RESID 174 (V): CB 32.766 32.766 32.219 0.547 RESID 174 (V): H 7.786 7.786 8.309 -0.523 RESID 175 (A): N 127.025 127.025 128.212 -1.187 RESID 175 (A): HA 4.157 4.157 4.220 -0.063 RESID 175 (A): C 174.953 174.953 177.925 -2.972 RESID 175 (A): CA 51.798 51.798 52.071 -0.273 RESID 175 (A): CB 20.074 20.074 19.605 0.469 RESID 175 (A): H 8.472 8.472 8.187 0.285 RESID 176 (C): N 119.623 119.623 117.841 1.782 RESID 176 (C): HA 4.415 4.415 4.481 -0.066 RESID 176 (C): C 172.459 172.459 174.318 -1.859 RESID 176 (C): CA 60.590 60.590 57.894 2.696 RESID 176 (C): CB 28.088 28.088 26.552 1.536 RESID 176 (C): H 9.365 9.365 8.647 0.718 RESID 177 (S): N 113.602 113.602 117.109 -3.507 RESID 177 (S): HA 4.589 4.589 4.748 -0.159 RESID 177 (S): C 171.947 171.947 173.574 -1.627 RESID 177 (S): CA 56.587 56.587 57.791 -1.204 RESID 177 (S): CB 65.483 65.483 66.080 -0.597 RESID 177 (S): H 8.067 8.067 7.518 0.549 RESID 178 (C): HA 3.963 3.963 4.370 -0.407 RESID 178 (C): CA 60.671 60.671 60.116 0.555 RESID 178 (C): CB 27.058 27.058 28.220 -1.162 RESID 178 (C): H 8.728 8.728 8.521 0.207 RESID 179 (D): N 120.127 120.127 120.442 -0.315 RESID 179 (D): HA 4.386 4.386 4.471 -0.085 RESID 179 (D): CA 56.665 56.665 55.985 0.680 RESID 179 (D): CB 40.846 40.846 40.274 0.572 RESID 179 (D): H 8.083 8.083 8.440 -0.357 RESID 180 (D): N 115.812 115.812 116.617 -0.805 RESID 180 (D): HA 4.592 4.592 4.608 -0.016 RESID 180 (D): C 172.912 172.912 174.986 -2.074 RESID 180 (D): CA 53.916 53.916 53.852 0.064 RESID 180 (D): CB 41.785 41.785 40.932 0.853 RESID 180 (D): H 7.563 7.563 7.971 -0.408 RESID 181 (Q): N 118.433 118.433 118.793 -0.360 RESID 181 (Q): HA 3.784 3.784 4.148 -0.364 RESID 181 (Q): C 172.582 172.582 174.983 -2.401 RESID 181 (Q): CA 56.333 56.333 56.937 -0.604 RESID 181 (Q): CB 28.935 28.935 29.000 -0.065 RESID 181 (Q): H 7.008 7.008 7.401 -0.393 RESID 182 (N): N 118.522 118.522 121.345 -2.823 RESID 182 (N): HA 4.615 4.615 4.757 -0.142 RESID 182 (N): CA 53.392 53.392 52.554 0.838 RESID 182 (N): CB 39.505 39.505 38.965 0.540 RESID 182 (N): H 8.833 8.833 8.344 0.489 RESID 183 (L): N 119.730 119.730 116.988 2.742 RESID 183 (L): HA 5.054 5.054 5.027 0.027 RESID 183 (L): CA 53.692 53.692 54.027 -0.335 RESID 183 (L): CB 47.653 47.653 43.345 4.308 RESID 183 (L): H 8.068 8.068 7.614 0.454 RESID 184 (T): N 115.683 115.683 115.866 -0.183 RESID 184 (T): HA 4.431 4.431 5.013 -0.582 RESID 184 (T): C 170.257 170.257 172.666 -2.409 RESID 184 (T): CA 59.674 59.674 60.464 -0.790 RESID 184 (T): CB 71.541 71.541 72.312 -0.771 RESID 184 (T): H 9.113 9.113 8.162 0.951 RESID 185 (M): N 123.282 123.282 123.080 0.202 RESID 185 (M): HA 5.156 5.156 4.697 0.459 RESID 185 (M): C 172.619 172.619 173.686 -1.067 RESID 185 (M): CA 55.632 55.632 54.640 0.992 RESID 185 (M): CB 35.096 35.096 36.785 -1.688 RESID 185 (M): H 8.449 8.449 8.203 0.246 RESID 186 (C): N 120.292 120.292 121.255 -0.963 RESID 186 (C): HA 4.925 4.925 4.796 0.129 RESID 186 (C): C 168.950 168.950 172.954 -4.004 RESID 186 (C): CA 56.433 56.433 56.830 -0.397 RESID 186 (C): CB 31.289 31.289 31.218 0.071 RESID 186 (C): H 9.194 9.194 8.917 0.277 RESID 187 (Q): N 122.693 122.693 128.241 -5.548 RESID 187 (Q): HA 5.298 5.298 5.025 0.273 RESID 187 (Q): C 172.800 172.800 174.803 -2.003 RESID 187 (Q): CA 54.869 54.869 54.901 -0.032 RESID 187 (Q): CB 31.012 31.012 30.717 0.295 RESID 187 (Q): H 8.701 8.701 8.713 -0.012 RESID 188 (I): N 126.644 126.644 127.382 -0.738 RESID 188 (I): HA 4.259 4.259 4.414 -0.155 RESID 188 (I): C 173.465 173.465 176.087 -2.622 RESID 188 (I): CA 61.016 61.016 58.722 2.294 RESID 188 (I): CB 40.103 40.103 38.286 1.817 RESID 188 (I): H 9.013 9.013 9.161 -0.148 RESID 189 (S): N 124.370 124.370 124.363 0.007 RESID 189 (S): HA 3.955 3.955 4.080 -0.125 RESID 189 (S): CA 59.616 59.616 59.642 -0.026 RESID 189 (S): CB 61.866 61.866 62.581 -0.715 RESID 189 (S): H 9.346 9.346 9.419 -0.073 RESID 190 (E): N 115.111 115.111 112.920 2.191 RESID 190 (E): HA 3.982 3.982 3.963 0.019 RESID 190 (E): C 172.624 172.624 175.337 -2.713 RESID 190 (E): CA 57.580 57.580 58.096 -0.516 RESID 190 (E): CB 28.437 28.437 28.294 0.143 RESID 190 (E): H 8.668 8.668 8.751 -0.083 RESID 191 (Q): N 118.304 118.304 118.667 -0.363 RESID 191 (Q): HA 4.642 4.642 4.393 0.249 RESID 191 (Q): C 171.399 171.399 174.310 -2.911 RESID 191 (Q): CA 54.788 54.788 54.601 0.187 RESID 191 (Q): CB 32.559 32.559 30.871 1.688 RESID 191 (Q): H 7.982 7.982 7.834 0.148 RESID 192 (I): N 121.711 121.711 123.284 -1.573 RESID 192 (I): HA 4.690 4.690 4.037 0.653 RESID 192 (I): C 172.023 172.023 175.307 -3.284 RESID 192 (I): CA 59.866 59.866 60.991 -1.125 RESID 192 (I): CB 38.634 38.634 36.975 1.659 RESID 192 (I): H 8.600 8.600 8.304 0.296 RESID 193 (Y): N 123.373 123.373 127.089 -3.716 RESID 193 (Y): HA 4.842 4.842 5.186 -0.344 RESID 193 (Y): C 172.382 172.382 175.286 -2.904 RESID 193 (Y): CA 56.652 56.652 56.426 0.226 RESID 193 (Y): CB 42.325 42.325 43.326 -1.001 RESID 193 (Y): H 8.824 8.824 8.559 0.265 RESID 194 (Y): N 117.887 117.887 121.185 -3.298 RESID 194 (Y): HA 5.531 5.531 4.733 0.798 RESID 194 (Y): C 172.598 172.598 174.753 -2.155 RESID 194 (Y): CA 55.513 55.513 56.361 -0.848 RESID 194 (Y): CB 40.378 40.378 39.976 0.402 RESID 194 (Y): H 9.007 9.007 8.808 0.199 RESID 195 (K): N 123.103 123.103 122.798 0.305 RESID 195 (K): HA 5.191 5.191 5.319 -0.128 RESID 195 (K): C 172.668 172.668 174.657 -1.989 RESID 195 (K): CA 54.606 54.606 53.776 0.830 RESID 195 (K): CB 36.390 36.390 36.883 -0.493 RESID 195 (K): H 9.183 9.183 8.149 1.034 RESID 196 (V): N 127.455 127.455 122.524 4.931 RESID 196 (V): HA 4.463 4.463 4.343 0.120 RESID 196 (V): C 176.096 176.096 177.229 -1.133 RESID 196 (V): CA 63.280 63.280 60.886 2.394 RESID 196 (V): CB 32.058 32.058 33.113 -1.055 RESID 196 (V): H 9.069 9.069 8.045 1.024 RESID 197 (I): N 122.707 122.707 121.828 0.879 RESID 197 (I): HA 4.559 4.559 4.146 0.413 RESID 197 (I): C 172.052 172.052 175.510 -3.458 RESID 197 (I): CA 61.542 61.542 62.812 -1.270 RESID 197 (I): CB 39.597 39.597 38.086 1.511 RESID 197 (I): H 8.640 8.640 8.657 -0.017 RESID 198 (K): N 121.505 121.505 117.648 3.857 RESID 198 (K): HA 4.540 4.540 4.504 0.036 RESID 198 (K): C 169.146 169.146 174.520 -5.374 RESID 198 (K): CA 54.808 54.808 53.685 1.123 RESID 198 (K): CB 35.295 35.295 34.513 0.782 RESID 198 (K): H 7.667 7.667 7.467 0.200 RESID 199 (D): N 118.530 118.530 120.598 -2.068 RESID 199 (D): HA 4.624 4.624 4.473 0.151 RESID 199 (D): C 173.737 173.737 175.658 -1.921 RESID 199 (D): CA 55.834 55.834 55.156 0.678 RESID 199 (D): CB 40.823 40.823 41.237 -0.414 RESID 199 (D): H 8.183 8.183 8.409 -0.226 RESID 200 (I): N 124.517 124.517 125.124 -0.607 RESID 200 (I): HA 4.196 4.196 4.462 -0.266 RESID 200 (I): C 172.934 172.934 174.344 -1.410 RESID 200 (I): CA 61.457 61.457 59.547 1.909 RESID 200 (I): CB 41.101 41.101 40.886 0.215 RESID 200 (I): H 8.867 8.867 7.785 1.082 RESID 201 (E): N 126.092 126.092 128.247 -2.155 RESID 201 (E): HA 4.531 4.531 4.658 -0.127 RESID 201 (E): C 170.707 170.707 174.889 -4.182 RESID 201 (E): CA 53.819 53.819 53.476 0.343 RESID 201 (E): CB 29.076 29.076 29.189 -0.113 RESID 201 (E): H 8.614 8.614 8.737 -0.123 RESID 202 (P): HA 3.721 3.721 4.103 -0.382 RESID 202 (P): C 175.467 175.467 177.144 -1.677 RESID 202 (P): CA 63.251 63.251 64.074 -0.823 RESID 202 (P): CB 30.901 30.901 31.974 -1.073 RESID 203 (G): N 110.177 110.177 110.157 0.020 RESID 203 (G): C 171.585 171.585 173.035 -1.450 RESID 203 (G): CA 45.220 45.220 45.211 0.009 RESID 203 (G): H 8.901 8.901 8.742 0.159 RESID 204 (E): N 119.732 119.732 120.348 -0.616 RESID 204 (E): HA 4.855 4.855 4.650 0.205 RESID 204 (E): C 172.035 172.035 174.547 -2.512 RESID 204 (E): CA 55.747 55.747 54.639 1.107 RESID 204 (E): CB 31.856 31.856 32.202 -0.346 RESID 204 (E): H 7.792 7.792 7.587 0.205 RESID 205 (E): N 124.742 124.742 126.126 -1.384 RESID 205 (E): HA 3.550 3.550 4.754 -1.204 RESID 205 (E): C 173.941 173.941 174.677 -0.736 RESID 205 (E): CA 56.032 56.032 55.367 0.665 RESID 205 (E): CB 28.944 28.944 31.235 -2.291 RESID 205 (E): H 7.828 7.828 9.077 -1.249 RESID 206 (L): N 130.316 130.316 125.777 4.539 RESID 206 (L): HA 4.338 4.338 4.762 -0.424 RESID 206 (L): C 171.987 171.987 175.083 -3.096 RESID 206 (L): CA 56.335 56.335 53.391 2.944 RESID 206 (L): CB 41.774 41.774 42.323 -0.549 RESID 206 (L): H 8.901 8.901 8.674 0.227 RESID 207 (L): N 124.376 124.376 123.975 0.401 RESID 207 (L): HA 5.718 5.718 4.802 0.916 RESID 207 (L): CA 53.666 53.666 53.483 0.183 RESID 207 (L): CB 48.044 48.044 43.720 4.324 RESID 207 (L): H 9.386 9.386 8.163 1.223 RESID 208 (V): N 122.377 122.377 118.421 3.956 RESID 208 (V): HA 4.922 4.922 4.182 0.740 RESID 208 (V): C 173.067 173.067 174.115 -1.048 RESID 208 (V): CA 58.885 58.885 59.017 -0.132 RESID 208 (V): CB 35.485 35.485 36.217 -0.732 RESID 208 (V): H 8.586 8.586 8.137 0.449 RESID 209 (H): N 121.738 121.738 123.271 -1.533 RESID 209 (H): HA 4.669 4.669 4.644 0.025 RESID 209 (H): CA 57.335 57.335 55.027 2.308 RESID 209 (H): CB 33.049 33.049 28.672 4.377 RESID 209 (H): H 7.493 7.493 8.264 -0.771 RESID 210 (V): N 122.649 122.649 122.419 0.230 RESID 210 (V): HA 4.126 4.126 4.426 -0.300 RESID 210 (V): CA 61.717 61.717 59.189 2.528 RESID 210 (V): CB 33.667 33.667 35.242 -1.575 RESID 210 (V): H 7.818 7.818 8.214 -0.396 RESID 211 (K): N 125.347 125.347 125.401 -0.054 RESID 211 (K): HA 4.203 4.203 4.034 0.169 RESID 211 (K): C 173.651 173.651 176.891 -3.240 RESID 211 (K): CA 56.847 56.847 59.489 -2.642 RESID 211 (K): CB 33.181 33.181 32.417 0.763 RESID 211 (K): H 8.472 8.472 8.739 -0.267 RESID 212 (E): N 122.227 122.227 115.623 6.604 RESID 212 (E): HA 4.219 4.219 4.363 -0.144 RESID 212 (E): C 174.153 174.153 175.811 -1.658 RESID 212 (E): CA 57.040 57.040 55.815 1.225 RESID 212 (E): CB 30.321 30.321 29.436 0.885 RESID 212 (E): H 8.540 8.540 8.343 0.197 RESID 213 (G): N 109.660 109.660 106.727 2.933 RESID 213 (G): C 170.776 170.776 172.525 -1.749 RESID 213 (G): CA 45.483 45.483 45.562 -0.079 RESID 213 (G): H 8.331 8.331 8.112 0.219 RESID 214 (V): N 118.747 118.747 123.175 -4.428 RESID 214 (V): HA 4.034 4.034 4.229 -0.195 RESID 214 (V): C 172.551 172.551 173.906 -1.355 RESID 214 (V): CA 62.180 62.180 64.211 -2.031 RESID 214 (V): CB 33.058 33.058 32.626 0.432 RESID 214 (V): H 7.622 7.622 8.302 -0.680 RESID 215 (Y): N 124.188 124.188 119.361 4.827 RESID 215 (Y): HA 4.841 4.841 4.961 -0.120 RESID 215 (Y): C 171.523 171.523 174.013 -2.490 RESID 215 (Y): CA 55.538 55.538 59.011 -3.473 RESID 215 (Y): CB 38.556 38.556 38.282 0.274 RESID 215 (Y): H 8.234 8.234 8.501 -0.267 RESID 216 (P): HA 4.396 4.396 4.482 -0.086 RESID 216 (P): C 173.693 173.693 176.758 -3.065 RESID 216 (P): CA 63.337 63.337 62.675 0.662 RESID 216 (P): CB 32.156 32.156 32.387 -0.231 RESID 217 (L): N 121.790 121.790 117.726 4.064 RESID 217 (L): HA 4.269 4.269 4.335 -0.066 RESID 217 (L): C 175.250 175.250 179.321 -4.071 RESID 217 (L): CA 55.794 55.794 55.450 0.344 RESID 217 (L): CB 42.285 42.285 41.238 1.047 RESID 217 (L): H 8.181 8.181 8.326 -0.145 RESID 218 (G): N 109.749 109.749 106.790 2.959 RESID 218 (G): C 171.426 171.426 174.838 -3.412 RESID 218 (G): CA 45.467 45.467 45.981 -0.514 RESID 218 (G): H 8.430 8.430 8.518 -0.088 RESID 219 (T): N 113.890 113.890 113.214 0.676 RESID 219 (T): HA 4.129 4.129 4.244 -0.115 RESID 219 (T): C 171.502 171.502 174.408 -2.906 RESID 219 (T): CA 61.997 61.997 62.539 -0.542 RESID 219 (T): CB 70.147 70.147 69.397 0.750 RESID 219 (T): H 7.926 7.926 7.424 0.502 RESID 220 (V): N 124.217 124.217 122.651 1.566 RESID 220 (V): HA 4.345 4.345 4.366 -0.021 RESID 220 (V): C 171.356 171.356 175.261 -3.905 RESID 220 (V): CA 59.847 59.847 59.431 0.416 RESID 220 (V): CB 32.863 32.863 31.703 1.160 RESID 220 (V): H 8.189 8.189 7.267 0.922 RESID 221 (P): HA 4.529 4.529 4.314 0.215 RESID 221 (P): CA 61.629 61.629 65.838 -4.209 RESID 221 (P): CB 31.107 31.107 30.253 0.854 RESID 222 (P): HA 4.401 4.401 4.326 0.075 RESID 222 (P): C 174.879 174.879 177.407 -2.528 RESID 222 (P): CA 63.236 63.236 63.169 0.067 RESID 222 (P): CB 32.283 32.283 31.982 0.301 RESID 223 (G): N 108.858 108.858 107.565 1.293 RESID 223 (G): C 171.515 171.515 174.628 -3.113 RESID 223 (G): CA 45.372 45.372 44.856 0.516 RESID 223 (G): H 8.399 8.399 7.611 0.788 RESID 224 (L): N 121.511 121.511 121.527 -0.016 RESID 224 (L): HA 4.355 4.355 4.408 -0.053 RESID 224 (L): C 174.390 174.390 177.105 -2.715 RESID 224 (L): CA 55.296 55.296 56.863 -1.567 RESID 224 (L): CB 42.614 42.614 42.466 0.148 RESID 224 (L): H 8.077 8.077 8.366 -0.289 RESID 225 (D): N 121.091 121.091 116.566 4.525 RESID 225 (D): HA 4.604 4.604 4.711 -0.107 RESID 225 (D): C 172.452 172.452 175.006 -2.554 RESID 225 (D): CA 54.462 54.462 54.173 0.289 RESID 225 (D): CB 41.353 41.353 40.825 0.528 RESID 225 (D): H 8.411 8.411 8.204 0.207 N HA C CA CB H RESID 53 (G): 0.517 ----- -2.242 0.377 ----- 0.633 RESID 54 (F): -0.576 -0.227 -2.954 2.109 -2.312 -0.324 RESID 55 (P): ----- 0.051 -1.112 0.519 2.227 ----- RESID 56 (T): -1.257 -0.071 -2.671 -3.051 0.683 -0.019 RESID 57 (S): 4.062 -0.242 -0.905 1.412 0.169 0.060 RESID 58 (E): 0.039 -0.071 -2.929 1.079 2.271 0.091 RESID 59 (D): -1.962 0.272 -2.048 -1.068 1.811 -0.101 RESID 60 (F): 6.851 0.492 -1.259 -1.353 1.171 0.567 RESID 61 (T): 2.499 -0.201 -2.543 -0.582 0.984 -0.299 RESID 62 (P): ----- -0.204 -2.512 0.108 0.054 ----- RESID 63 (K): -0.800 -0.132 -2.563 -0.522 0.080 -0.386 RESID 64 (E): 2.643 -0.277 -1.957 1.067 -1.320 0.492 RESID 65 (G): 1.749 ----- -1.963 0.835 ----- 0.312 RESID 66 (S): 0.779 -0.076 -2.446 0.139 -0.280 0.001 RESID 67 (P): ----- -0.268 -1.845 1.203 -0.103 ----- RESID 68 (Y): 4.076 -0.396 -2.363 0.761 0.254 -0.377 RESID 69 (E): -0.756 -0.313 -2.145 1.414 -2.229 -1.347 RESID 70 (A): 5.700 -0.296 -2.438 -0.767 -0.437 -0.165 RESID 71 (P): ----- 0.121 -3.518 -1.749 0.013 ----- RESID 72 (V): 4.096 0.105 -3.199 -0.685 1.155 -0.145 RESID 73 (Y): 6.511 -0.051 -3.231 -0.187 -0.726 0.486 RESID 74 (I): 4.152 0.005 -3.862 -0.628 -0.039 -0.743 RESID 75 (P): ----- -0.233 -1.786 0.218 0.482 ----- RESID 76 (E): 1.577 -0.041 -3.366 -0.789 1.101 0.159 RESID 77 (D): 2.842 -0.008 -3.779 -0.738 -0.515 -0.059 RESID 78 (I): 3.326 0.060 -3.128 0.182 1.347 0.124 RESID 79 (P): ----- -0.197 -2.773 0.261 -0.111 ----- RESID 80 (I): 1.114 -0.617 -3.254 0.485 2.546 0.073 RESID 81 (P): ----- -0.196 -4.912 0.595 0.249 ----- RESID 82 (A): -5.259 0.151 -3.594 -0.495 -0.037 -0.557 RESID 83 (D): -3.666 -0.478 -5.129 -2.346 -0.704 -0.252 RESID 84 (F): 0.955 0.893 -4.563 -0.608 2.789 0.609 RESID 85 (E): -5.184 0.151 -2.773 -0.170 0.220 0.268 RESID 86 (L): -3.253 0.944 -0.896 -0.673 -1.850 0.151 RESID 87 (R): -2.612 -0.131 -1.465 0.264 0.701 0.499 RESID 88 (E): 0.759 -0.626 -2.568 1.560 -1.274 0.442 RESID 89 (S): 2.839 -0.858 ----- -2.763 -1.070 0.325 RESID 90 (S): ----- ----- -2.161 2.288 0.339 0.520 RESID 91 (I): 11.289 ----- ----- -3.200 -1.829 0.613 RESID 92 (P): ----- -0.154 -1.724 0.270 -0.062 ----- RESID 93 (G): 0.197 ----- -2.037 0.635 ----- 0.068 RESID 94 (A): 0.019 -0.347 -1.189 1.942 -1.246 -0.035 RESID 95 (G): -1.226 ----- -2.247 -0.550 ----- 0.102 RESID 96 (L): 3.688 -0.723 -2.903 0.509 1.496 1.054 RESID 97 (G): 2.473 ----- -3.285 -1.750 ----- 0.739 RESID 98 (V): 4.303 -0.548 -3.394 3.156 -0.671 0.507 RESID 99 (W): 1.780 -0.019 -2.308 -0.183 1.641 0.645 RESID 100 (A): -3.610 0.002 -0.014 0.591 0.910 0.039 RESID 101 (K): -4.366 0.185 -3.576 0.144 -0.586 0.010 RESID 102 (R): -0.557 0.080 -4.968 -0.314 0.259 0.404 RESID 103 (K): -4.546 0.205 -0.858 0.483 1.498 0.070 RESID 104 (M): 1.487 0.050 -3.796 -1.650 0.943 1.333 RESID 105 (E): 4.672 -0.357 -1.337 0.465 -1.096 -0.498 RESID 106 (A): -0.654 -0.339 -2.455 0.236 -0.948 -0.106 RESID 107 (G): 0.673 ----- -2.112 -0.075 ----- 0.651 RESID 108 (E): 1.090 -0.234 -2.673 3.366 -0.074 0.211 RESID 109 (R): 0.918 -0.057 -2.927 0.350 0.644 0.068 RESID 110 (L): 0.350 0.305 -3.523 0.532 2.369 0.179 RESID 111 (G): -0.271 ----- -2.633 -1.677 ----- 0.816 RESID 112 (P): ----- -0.694 ----- 0.382 3.161 ----- RESID 113 (C): -5.482 0.224 -2.929 -3.280 0.769 0.763 RESID 114 (V): 3.332 -0.151 ----- 0.509 0.197 0.446 RESID 115 (V): -1.014 -0.316 -2.836 1.773 2.371 -0.486 RESID 116 (V): 4.823 0.146 -3.617 -3.443 3.439 0.337 RESID 117 (P): ----- -0.076 -3.182 -1.128 -0.227 ----- RESID 118 (R): 4.085 -0.347 -0.140 1.672 -2.369 0.510 RESID 119 (A): 5.160 0.416 -1.798 1.181 -1.639 0.489 RESID 120 (A): -0.168 0.258 -1.702 -0.110 2.915 -0.250 RESID 121 (A): 2.014 0.222 -2.463 -1.717 0.086 0.434 RESID 122 (K): 4.066 -0.162 -2.613 0.912 -1.334 0.620 RESID 123 (E): 2.163 -0.073 -4.035 -1.830 0.347 -0.214 RESID 124 (T): -0.713 -0.250 -1.851 0.265 1.069 0.077 RESID 125 (D): 2.080 -0.093 -2.580 -1.265 0.043 0.055 RESID 126 (F): -0.590 -0.203 -1.820 0.304 -3.301 -0.006 RESID 127 (G): 3.452 ----- -3.222 0.810 ----- 0.215 RESID 128 (W): 0.455 0.144 -1.072 -2.283 0.625 -0.281 RESID 129 (E): 7.857 -0.012 -3.464 0.649 1.051 0.982 RESID 130 (Q): 3.265 -0.252 -3.505 -0.126 -2.152 0.584 RESID 131 (I): 5.079 -0.159 -1.714 0.724 -0.166 -0.608 RESID 132 (L): 7.231 -0.397 -1.109 0.246 -2.970 0.104 RESID 133 (T): 2.868 -0.277 -2.914 -0.209 0.503 -0.100 RESID 134 (D): 0.872 0.228 -3.537 -1.261 0.557 0.359 RESID 135 (V): 3.929 0.512 -1.075 -1.750 2.088 -0.219 RESID 136 (E): 6.536 -0.015 -2.788 0.638 0.446 0.450 RESID 137 (V): 6.630 -0.164 -2.056 0.110 1.067 -0.068 RESID 138 (S): 2.556 -0.452 -2.212 0.201 -0.358 0.755 RESID 139 (P): ----- -0.085 -2.421 0.505 0.282 ----- RESID 140 (Q): -6.464 0.080 -1.916 1.482 -0.219 0.506 RESID 141 (E): 3.521 0.383 -0.750 0.031 1.668 0.109 RESID 142 (G): 4.687 ----- -2.782 0.118 ----- 0.040 RESID 143 (C): 2.533 0.211 -2.549 -3.372 1.371 0.076 RESID 144 (I): 4.411 -0.236 -2.150 0.629 0.335 0.287 RESID 145 (T): -0.784 -0.157 -3.869 -0.301 0.343 -0.253 RESID 146 (K): 4.000 -0.211 -2.774 -0.310 -0.514 -0.076 RESID 147 (I): 1.325 0.064 -2.265 -0.751 0.855 0.041 RESID 148 (S): -0.088 -0.383 -2.041 1.960 -1.862 -0.086 RESID 149 (E): 3.514 -0.089 -1.872 0.773 0.231 -0.039 RESID 150 (D): 0.673 -0.092 -2.738 1.122 -1.351 -0.027 RESID 151 (L): 4.339 -0.008 -0.868 -0.026 -0.074 0.241 RESID 152 (G): 4.447 ----- -2.902 0.927 ----- 0.083 RESID 153 (S): -1.095 0.176 -2.622 -1.955 0.671 -0.012 RESID 154 (E): 5.528 -0.217 -0.503 0.452 -1.338 0.300 RESID 155 (K): 1.204 -0.574 -1.294 0.640 0.929 0.053 RESID 156 (F): -2.493 -0.174 -2.009 1.414 -1.601 -0.146 RESID 157 (C): 0.002 -0.462 -3.005 0.735 1.467 -0.321 RESID 158 (V): 3.912 -0.263 -1.781 1.505 -0.035 -0.564 RESID 159 (D): 2.929 -0.054 -2.283 -1.007 -0.206 -0.246 RESID 160 (A): 0.086 -0.375 -2.686 -0.283 -0.629 -0.101 RESID 161 (N): -0.783 -0.199 -1.775 -0.222 2.296 -0.174 RESID 162 (Q): 3.298 -0.726 -2.115 0.491 -1.580 -0.051 RESID 163 (A): 3.322 -0.510 -0.395 1.607 -1.933 0.280 RESID 164 (G): 0.864 ----- -3.359 0.379 ----- -0.315 RESID 165 (A): 1.047 0.345 -1.552 -0.118 1.624 -0.250 RESID 166 (G): 1.192 ----- -3.357 -0.107 ----- 0.155 RESID 167 (S): -0.989 -0.185 -3.141 -0.207 0.290 0.396 RESID 168 (W): 0.219 -0.426 -4.417 -0.016 -0.869 -0.176 RESID 169 (L): -0.786 -0.436 -1.997 0.832 0.802 -0.917 RESID 170 (K): 0.968 -0.091 -3.148 0.449 0.460 -0.012 RESID 171 (Y): 0.636 -0.201 -4.145 0.147 -0.885 -0.042 RESID 172 (I): -2.704 -0.322 -0.886 1.715 0.797 -0.300 RESID 173 (R): 3.789 -0.319 ----- ----- ----- 1.482 RESID 174 (V): -0.811 0.453 -3.089 -1.986 0.547 -0.523 RESID 175 (A): -1.187 -0.063 -2.972 -0.273 0.469 0.285 RESID 176 (C): 1.782 -0.066 -1.859 2.696 1.536 0.718 RESID 177 (S): -3.507 -0.159 -1.627 -1.204 -0.597 0.549 RESID 178 (C): ----- -0.407 ----- 0.555 -1.162 0.207 RESID 179 (D): -0.315 -0.085 ----- 0.680 0.572 -0.357 RESID 180 (D): -0.805 -0.016 -2.074 0.064 0.853 -0.408 RESID 181 (Q): -0.360 -0.364 -2.401 -0.604 -0.065 -0.393 RESID 182 (N): -2.823 -0.142 ----- 0.838 0.540 0.489 RESID 183 (L): 2.742 0.027 ----- -0.335 4.308 0.454 RESID 184 (T): -0.183 -0.582 -2.409 -0.790 -0.771 0.951 RESID 185 (M): 0.202 0.459 -1.067 0.992 -1.688 0.246 RESID 186 (C): -0.963 0.129 -4.004 -0.397 0.071 0.277 RESID 187 (Q): -5.548 0.273 -2.003 -0.032 0.295 -0.012 RESID 188 (I): -0.738 -0.155 -2.622 2.294 1.817 -0.148 RESID 189 (S): 0.007 -0.125 ----- -0.026 -0.715 -0.073 RESID 190 (E): 2.191 0.019 -2.713 -0.516 0.143 -0.083 RESID 191 (Q): -0.363 0.249 -2.911 0.187 1.688 0.148 RESID 192 (I): -1.573 0.653 -3.284 -1.125 1.659 0.296 RESID 193 (Y): -3.716 -0.344 -2.904 0.226 -1.001 0.265 RESID 194 (Y): -3.298 0.798 -2.155 -0.848 0.402 0.199 RESID 195 (K): 0.305 -0.128 -1.989 0.830 -0.493 1.034 RESID 196 (V): 4.931 0.120 -1.133 2.394 -1.055 1.024 RESID 197 (I): 0.879 0.413 -3.458 -1.270 1.511 -0.017 RESID 198 (K): 3.857 0.036 -5.374 1.123 0.782 0.200 RESID 199 (D): -2.068 0.151 -1.921 0.678 -0.414 -0.226 RESID 200 (I): -0.607 -0.266 -1.410 1.909 0.215 1.082 RESID 201 (E): -2.155 -0.127 -4.182 0.343 -0.113 -0.123 RESID 202 (P): ----- -0.382 -1.677 -0.823 -1.073 ----- RESID 203 (G): 0.020 ----- -1.450 0.009 ----- 0.159 RESID 204 (E): -0.616 0.205 -2.512 1.107 -0.346 0.205 RESID 205 (E): -1.384 -1.204 -0.736 0.665 -2.291 -1.249 RESID 206 (L): 4.539 -0.424 -3.096 2.944 -0.549 0.227 RESID 207 (L): 0.401 0.916 ----- 0.183 4.324 1.223 RESID 208 (V): 3.956 0.740 -1.048 -0.132 -0.732 0.449 RESID 209 (H): -1.533 0.025 ----- 2.308 4.377 -0.771 RESID 210 (V): 0.230 -0.300 ----- 2.528 -1.575 -0.396 RESID 211 (K): -0.054 0.169 -3.240 -2.642 0.763 -0.267 RESID 212 (E): 6.604 -0.144 -1.658 1.225 0.885 0.197 RESID 213 (G): 2.933 ----- -1.749 -0.079 ----- 0.219 RESID 214 (V): -4.428 -0.195 -1.355 -2.031 0.432 -0.680 RESID 215 (Y): 4.827 -0.120 -2.490 -3.473 0.274 -0.267 RESID 216 (P): ----- -0.086 -3.065 0.662 -0.231 ----- RESID 217 (L): 4.064 -0.066 -4.071 0.344 1.047 -0.145 RESID 218 (G): 2.959 ----- -3.412 -0.514 ----- -0.088 RESID 219 (T): 0.676 -0.115 -2.906 -0.542 0.750 0.502 RESID 220 (V): 1.566 -0.021 -3.905 0.416 1.160 0.922 RESID 221 (P): ----- 0.215 ----- -4.209 0.854 ----- RESID 222 (P): ----- 0.075 -2.528 0.067 0.301 ----- RESID 223 (G): 1.293 ----- -3.113 0.516 ----- 0.788 RESID 224 (L): -0.016 -0.053 -2.715 -1.567 0.148 -0.289 RESID 225 (D): 4.525 -0.107 -2.554 0.289 0.528 0.207 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 156 Average Difference: -1.171 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 188 Average Difference: 0.061 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 2.691 ppm Count: 160 Average Difference: 2.499 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 173 Average Difference: -0.032 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 157 Average Difference: -0.235 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 158 Average Difference: -0.125 +/- 0.457 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.611 -0.181 RESID 52 (S): C 172.144 172.144 175.617 -3.473 RESID 52 (S): CA 58.527 58.527 57.203 1.324 RESID 52 (S): CB 63.946 63.946 63.772 0.174 RESID 53 (G): N 110.774 110.774 114.591 -3.817 RESID 53 (G): C 170.744 170.744 174.428 -3.684 RESID 53 (G): CA 45.110 45.110 44.948 0.162 RESID 53 (G): H 8.471 8.471 8.823 -0.352 RESID 54 (F): N 120.775 120.775 118.895 1.880 RESID 54 (F): HA 4.640 4.640 4.310 0.330 RESID 54 (F): C 171.437 171.437 173.812 -2.375 RESID 54 (F): CA 55.790 55.790 56.864 -1.074 RESID 54 (F): CB 39.224 39.224 38.074 1.150 RESID 54 (F): H 8.047 8.047 7.437 0.610 RESID 55 (P): HA 4.479 4.479 4.652 -0.173 RESID 55 (P): C 174.390 174.390 176.226 -1.836 RESID 55 (P): CA 63.452 63.452 62.775 0.677 RESID 55 (P): CB 32.207 32.207 31.032 1.175 RESID 56 (T): N 113.925 113.925 119.629 -5.704 RESID 56 (T): HA 4.340 4.340 4.237 0.103 RESID 56 (T): C 172.146 172.146 176.063 -3.917 RESID 56 (T): CA 61.752 61.752 65.449 -3.697 RESID 56 (T): CB 70.179 70.179 68.901 1.278 RESID 56 (T): H 8.264 8.264 8.271 -0.007 RESID 57 (S): N 117.375 117.375 116.957 0.418 RESID 57 (S): HA 4.438 4.438 4.513 -0.075 RESID 57 (S): C 172.095 172.095 173.322 -1.227 RESID 57 (S): CA 58.676 58.676 57.167 1.509 RESID 57 (S): CB 63.957 63.957 62.502 1.455 RESID 57 (S): H 8.323 8.323 8.317 0.006 RESID 58 (E): N 122.504 122.504 123.038 -0.534 RESID 58 (E): HA 4.233 4.233 4.158 0.075 RESID 58 (E): C 173.336 173.336 176.064 -2.728 RESID 58 (E): CA 56.854 56.854 56.850 0.004 RESID 58 (E): CB 30.463 30.463 29.922 0.541 RESID 58 (E): H 8.449 8.449 7.672 0.777 RESID 59 (D): N 120.563 120.563 125.304 -4.741 RESID 59 (D): HA 4.521 4.521 4.608 -0.087 RESID 59 (D): C 173.225 173.225 176.652 -3.427 RESID 59 (D): CA 54.406 54.406 54.373 0.033 RESID 59 (D): CB 41.335 41.335 41.719 -0.384 RESID 59 (D): H 8.167 8.167 8.209 -0.042 RESID 60 (F): N 120.793 120.793 117.901 2.892 RESID 60 (F): HA 4.626 4.626 4.144 0.482 RESID 60 (F): C 172.838 172.838 174.462 -1.624 RESID 60 (F): CA 57.735 57.735 58.663 -0.927 RESID 60 (F): CB 39.727 39.727 38.599 1.128 RESID 60 (F): H 8.088 8.088 8.116 -0.028 RESID 61 (T): N 119.640 119.640 113.518 6.122 RESID 61 (T): HA 4.491 4.491 4.229 0.262 RESID 61 (T): C 169.676 169.676 172.362 -2.686 RESID 61 (T): CA 59.981 59.981 61.819 -1.838 RESID 61 (T): CB 70.028 70.028 68.072 1.956 RESID 61 (T): H 8.018 8.018 8.282 -0.264 RESID 62 (P): HA 4.329 4.329 4.439 -0.110 RESID 62 (P): C 174.240 174.240 176.750 -2.510 RESID 62 (P): CA 63.183 63.183 63.181 0.001 RESID 62 (P): CB 32.342 32.342 31.496 0.846 RESID 63 (K): N 122.264 122.264 123.423 -1.159 RESID 63 (K): HA 4.272 4.272 4.458 -0.186 RESID 63 (K): C 174.038 174.038 176.301 -2.263 RESID 63 (K): CA 56.222 56.222 56.369 -0.147 RESID 63 (K): CB 33.296 33.296 33.265 0.031 RESID 63 (K): H 8.444 8.444 8.769 -0.325 RESID 64 (E): N 122.351 122.351 119.833 2.518 RESID 64 (E): HA 4.258 4.258 5.037 -0.779 RESID 64 (E): C 174.233 174.233 176.222 -1.989 RESID 64 (E): CA 56.873 56.873 55.196 1.677 RESID 64 (E): CB 30.414 30.414 31.887 -1.474 RESID 64 (E): H 8.480 8.480 8.257 0.223 RESID 65 (G): N 110.469 110.469 109.120 1.349 RESID 65 (G): C 171.200 171.200 173.165 -1.965 RESID 65 (G): CA 45.165 45.165 44.729 0.436 RESID 65 (G): H 8.469 8.469 8.287 0.182 RESID 66 (S): N 116.744 116.744 117.388 -0.644 RESID 66 (S): HA 4.764 4.764 5.007 -0.243 RESID 66 (S): C 170.460 170.460 173.588 -3.128 RESID 66 (S): CA 56.478 56.478 56.162 0.316 RESID 66 (S): CB 63.693 63.693 63.907 -0.214 RESID 66 (S): H 8.201 8.201 8.232 -0.031 RESID 67 (P): HA 4.386 4.386 4.353 0.033 RESID 67 (P): C 173.857 173.857 176.066 -2.209 RESID 67 (P): CA 63.281 63.281 63.317 -0.036 RESID 67 (P): CB 32.098 32.098 32.089 0.009 RESID 68 (Y): N 120.095 120.095 118.785 1.310 RESID 68 (Y): HA 4.492 4.492 4.614 -0.122 RESID 68 (Y): C 172.715 172.715 176.292 -3.577 RESID 68 (Y): CA 58.093 58.093 58.282 -0.189 RESID 68 (Y): CB 39.015 39.015 37.119 1.896 RESID 68 (Y): H 8.082 8.082 8.011 0.071 RESID 69 (E): N 123.930 123.930 125.436 -1.506 RESID 69 (E): HA 4.215 4.215 4.224 -0.009 RESID 69 (E): C 172.254 172.254 176.541 -4.287 RESID 69 (E): CA 55.675 55.675 58.063 -2.388 RESID 69 (E): CB 31.093 31.093 30.211 0.882 RESID 69 (E): H 7.923 7.923 8.378 -0.455 RESID 70 (A): N 127.077 127.077 121.336 5.741 RESID 70 (A): HA 4.451 4.451 4.356 0.095 RESID 70 (A): C 172.765 172.765 176.306 -3.541 RESID 70 (A): CA 50.567 50.567 52.200 -1.633 RESID 70 (A): CB 18.263 18.263 17.236 1.027 RESID 70 (A): H 8.181 8.181 7.981 0.200 RESID 71 (P): HA 4.359 4.359 4.296 0.063 RESID 71 (P): C 173.821 173.821 177.493 -3.672 RESID 71 (P): CA 62.961 62.961 64.565 -1.604 RESID 71 (P): CB 32.176 32.176 32.342 -0.166 RESID 72 (V): N 120.354 120.354 114.688 5.666 RESID 72 (V): HA 4.016 4.016 4.107 -0.091 RESID 72 (V): C 172.842 172.842 176.253 -3.411 RESID 72 (V): CA 62.143 62.143 62.890 -0.747 RESID 72 (V): CB 33.027 33.027 32.919 0.108 RESID 72 (V): H 8.086 8.086 7.676 0.410 RESID 73 (Y): N 125.130 125.130 119.204 5.926 RESID 73 (Y): HA 4.618 4.618 4.645 -0.027 RESID 73 (Y): C 171.991 171.991 175.334 -3.343 RESID 73 (Y): CA 57.616 57.616 57.874 -0.258 RESID 73 (Y): CB 39.321 39.321 39.063 0.258 RESID 73 (Y): H 8.282 8.282 8.172 0.110 RESID 74 (I): N 126.556 126.556 126.319 0.237 RESID 74 (I): HA 4.371 4.371 4.412 -0.041 RESID 74 (I): C 171.383 171.383 174.876 -3.493 RESID 74 (I): CA 58.034 58.034 59.366 -1.332 RESID 74 (I): CB 38.997 38.997 37.907 1.090 RESID 74 (I): H 8.070 8.070 8.984 -0.914 RESID 75 (P): HA 4.200 4.200 4.214 -0.014 RESID 75 (P): C 174.350 174.350 176.979 -2.629 RESID 75 (P): CA 63.424 63.424 64.443 -1.019 RESID 75 (P): CB 32.296 32.296 31.928 0.368 RESID 76 (E): N 120.037 120.037 118.489 1.548 RESID 76 (E): HA 4.190 4.190 4.013 0.177 RESID 76 (E): C 173.531 173.531 177.210 -3.679 RESID 76 (E): CA 57.027 57.027 58.708 -1.681 RESID 76 (E): CB 30.427 30.427 29.531 0.896 RESID 76 (E): H 8.437 8.437 8.178 0.259 RESID 77 (D): N 120.575 120.575 116.825 3.750 RESID 77 (D): HA 4.588 4.588 4.748 -0.160 RESID 77 (D): C 173.044 173.044 176.494 -3.450 RESID 77 (D): CA 54.336 54.336 53.565 0.771 RESID 77 (D): CB 41.020 41.020 41.394 -0.374 RESID 77 (D): H 8.335 8.335 7.933 0.402 RESID 78 (I): N 122.111 122.111 119.462 2.649 RESID 78 (I): HA 4.455 4.455 4.455 -0.000 RESID 78 (I): C 171.247 171.247 174.478 -3.231 RESID 78 (I): CA 58.394 58.394 58.209 0.185 RESID 78 (I): CB 39.184 39.184 37.640 1.544 RESID 78 (I): H 7.719 7.719 7.537 0.182 RESID 79 (P): HA 4.463 4.463 4.972 -0.509 RESID 79 (P): C 173.022 173.022 176.039 -3.017 RESID 79 (P): CA 62.999 62.999 62.489 0.511 RESID 79 (P): CB 31.525 31.525 31.962 -0.437 RESID 80 (I): N 123.157 123.157 120.081 3.076 RESID 80 (I): HA 4.274 4.274 4.866 -0.592 RESID 80 (I): C 170.580 170.580 173.536 -2.956 RESID 80 (I): CA 57.508 57.508 57.170 0.338 RESID 80 (I): CB 41.706 41.706 40.170 1.536 RESID 80 (I): H 8.064 8.064 8.264 -0.200 RESID 81 (P): HA 4.302 4.302 4.499 -0.197 RESID 81 (P): C 173.267 173.267 177.780 -4.513 RESID 81 (P): CA 63.302 63.302 62.868 0.434 RESID 81 (P): CB 32.515 32.515 32.288 0.227 RESID 82 (A): N 120.041 120.041 125.424 -5.383 RESID 82 (A): HA 4.109 4.109 4.091 0.018 RESID 82 (A): C 174.993 174.993 178.257 -3.264 RESID 82 (A): CA 54.203 54.203 54.739 -0.536 RESID 82 (A): CB 18.889 18.889 18.489 0.400 RESID 82 (A): H 8.198 8.198 8.666 -0.469 RESID 83 (D): N 112.789 112.789 116.997 -4.208 RESID 83 (D): HA 4.058 4.058 4.256 -0.198 RESID 83 (D): C 170.378 170.378 175.104 -4.726 RESID 83 (D): CA 54.467 54.467 55.624 -1.157 RESID 83 (D): CB 40.043 40.043 40.318 -0.275 RESID 83 (D): H 7.979 7.979 8.259 -0.280 RESID 84 (F): N 116.398 116.398 116.974 -0.576 RESID 84 (F): HA 5.321 5.321 4.626 0.695 RESID 84 (F): C 170.082 170.082 173.820 -3.738 RESID 84 (F): CA 55.924 55.924 55.658 0.265 RESID 84 (F): CB 43.805 43.805 41.695 2.110 RESID 84 (F): H 7.815 7.815 7.249 0.566 RESID 85 (E): N 114.685 114.685 118.957 -4.272 RESID 85 (E): HA 4.749 4.749 4.441 0.308 RESID 85 (E): C 171.666 171.666 174.204 -2.538 RESID 85 (E): CA 54.438 54.438 55.800 -1.362 RESID 85 (E): CB 33.788 33.788 32.718 1.070 RESID 85 (E): H 8.975 8.975 8.408 0.567 RESID 86 (L): N 123.010 123.010 127.024 -4.014 RESID 86 (L): HA 5.643 5.643 4.601 1.042 RESID 86 (L): C 174.140 174.140 175.853 -1.713 RESID 86 (L): CA 53.490 53.490 54.319 -0.829 RESID 86 (L): CB 43.065 43.065 42.826 0.239 RESID 86 (L): H 8.676 8.676 8.682 -0.006 RESID 87 (R): N 119.397 119.397 124.773 -5.376 RESID 87 (R): HA 4.443 4.443 4.586 -0.143 RESID 87 (R): C 173.059 173.059 174.003 -0.944 RESID 87 (R): CA 55.249 55.249 54.530 0.719 RESID 87 (R): CB 32.472 32.472 32.431 0.041 RESID 87 (R): H 8.625 8.625 9.115 -0.490 RESID 88 (E): N 124.841 124.841 124.164 0.677 RESID 88 (E): HA 4.040 4.040 4.426 -0.386 RESID 88 (E): C 173.449 173.449 175.877 -2.428 RESID 88 (E): CA 59.203 59.203 57.098 2.105 RESID 88 (E): CB 30.222 30.222 30.601 -0.379 RESID 88 (E): H 8.901 8.901 8.803 0.098 RESID 89 (S): N 120.127 120.127 118.460 1.667 RESID 89 (S): HA 3.839 3.839 4.726 -0.887 RESID 89 (S): CA 56.325 56.325 58.656 -2.331 RESID 89 (S): CB 63.971 63.971 65.433 -1.462 RESID 89 (S): H 9.243 9.243 8.725 0.518 RESID 90 (S): C 172.661 172.661 174.162 -1.501 RESID 90 (S): CA 60.661 60.661 58.460 2.201 RESID 90 (S): CB 64.349 64.349 64.131 0.218 RESID 90 (S): H 8.819 8.819 8.424 0.395 RESID 91 (I): N 128.603 128.603 117.768 10.835 RESID 91 (I): CA 56.852 56.852 57.512 -0.660 RESID 91 (I): CB 35.456 35.456 36.746 -1.290 RESID 91 (I): H 9.136 9.136 8.432 0.704 RESID 92 (P): HA 4.363 4.363 4.368 -0.005 RESID 92 (P): C 175.824 175.824 177.136 -1.312 RESID 92 (P): CA 64.222 64.222 64.265 -0.043 RESID 92 (P): CB 31.742 31.742 31.684 0.058 RESID 93 (G): N 112.339 112.339 111.171 1.168 RESID 93 (G): C 172.267 172.267 174.031 -1.764 RESID 93 (G): CA 45.870 45.870 44.936 0.934 RESID 93 (G): H 8.867 8.867 8.693 0.174 RESID 94 (A): N 122.525 122.525 123.839 -1.314 RESID 94 (A): HA 4.183 4.183 4.783 -0.600 RESID 94 (A): C 174.910 174.910 175.429 -0.519 RESID 94 (A): CA 54.196 54.196 51.544 2.652 RESID 94 (A): CB 19.762 19.762 20.146 -0.384 RESID 94 (A): H 7.717 7.717 7.594 0.123 RESID 95 (G): N 105.191 105.191 106.507 -1.316 RESID 95 (G): C 170.989 170.989 173.536 -2.547 RESID 95 (G): CA 44.292 44.292 44.800 -0.508 RESID 95 (G): H 8.240 8.240 7.793 0.447 RESID 96 (L): N 123.649 123.649 119.686 3.963 RESID 96 (L): HA 4.108 4.108 4.137 -0.029 RESID 96 (L): C 173.988 173.988 177.613 -3.625 RESID 96 (L): CA 55.745 55.745 55.929 -0.184 RESID 96 (L): CB 43.589 43.589 42.319 1.270 RESID 96 (L): H 8.738 8.738 7.769 0.969 RESID 97 (G): N 109.780 109.780 109.790 -0.010 RESID 97 (G): C 169.167 169.167 172.729 -3.562 RESID 97 (G): CA 43.700 43.700 44.878 -1.178 RESID 97 (G): H 8.817 8.817 9.470 -0.653 RESID 98 (V): N 118.981 118.981 123.228 -4.247 RESID 98 (V): HA 4.758 4.758 5.301 -0.543 RESID 98 (V): C 171.337 171.337 174.366 -3.029 RESID 98 (V): CA 62.239 62.239 59.509 2.730 RESID 98 (V): CB 33.959 33.959 34.530 -0.571 RESID 98 (V): H 8.789 8.789 7.811 0.978 RESID 99 (W): N 127.030 127.030 130.310 -3.280 RESID 99 (W): HA 5.021 5.021 5.114 -0.093 RESID 99 (W): C 173.710 173.710 175.657 -1.947 RESID 99 (W): CA 55.577 55.577 55.183 0.394 RESID 99 (W): CB 30.688 30.688 29.545 1.143 RESID 99 (W): H 9.475 9.475 9.438 0.037 RESID 100 (A): N 124.398 124.398 127.183 -2.785 RESID 100 (A): HA 4.596 4.596 4.422 0.174 RESID 100 (A): C 177.712 177.712 177.663 0.049 RESID 100 (A): CA 53.541 53.541 52.731 0.810 RESID 100 (A): CB 19.977 19.977 19.225 0.752 RESID 100 (A): H 8.891 8.891 8.730 0.161 RESID 101 (K): N 120.235 120.235 124.521 -4.286 RESID 101 (K): HA 4.503 4.503 4.373 0.130 RESID 101 (K): C 172.284 172.284 175.608 -3.324 RESID 101 (K): CA 56.091 56.091 56.073 0.018 RESID 101 (K): CB 32.425 32.425 32.557 -0.132 RESID 101 (K): H 8.691 8.691 8.201 0.490 RESID 102 (R): N 116.561 116.561 116.681 -0.120 RESID 102 (R): HA 4.602 4.602 4.514 0.088 RESID 102 (R): C 169.909 169.909 174.872 -4.963 RESID 102 (R): CA 53.700 53.700 54.259 -0.559 RESID 102 (R): CB 32.645 32.645 32.716 -0.071 RESID 102 (R): H 7.701 7.701 7.507 0.194 RESID 103 (K): N 118.794 118.794 122.685 -3.891 RESID 103 (K): HA 4.626 4.626 4.304 0.322 RESID 103 (K): C 174.856 174.856 175.466 -0.610 RESID 103 (K): CA 56.208 56.208 55.745 0.463 RESID 103 (K): CB 33.104 33.104 31.350 1.754 RESID 103 (K): H 8.233 8.233 8.551 -0.318 RESID 104 (M): N 126.735 126.735 126.006 0.729 RESID 104 (M): HA 4.761 4.761 4.889 -0.128 RESID 104 (M): C 172.149 172.149 175.544 -3.395 RESID 104 (M): CA 53.856 53.856 55.711 -1.855 RESID 104 (M): CB 35.235 35.235 33.724 1.511 RESID 104 (M): H 9.428 9.428 8.245 1.183 RESID 105 (E): N 122.936 122.936 120.898 2.038 RESID 105 (E): HA 4.487 4.487 4.797 -0.310 RESID 105 (E): C 173.409 173.409 174.480 -1.071 RESID 105 (E): CA 54.831 54.831 54.640 0.191 RESID 105 (E): CB 32.214 32.214 33.145 -0.930 RESID 105 (E): H 9.056 9.056 9.244 -0.188 RESID 106 (A): N 122.378 122.378 123.368 -0.990 RESID 106 (A): HA 3.587 3.587 4.200 -0.613 RESID 106 (A): C 175.534 175.534 178.462 -2.928 RESID 106 (A): CA 53.751 53.751 53.076 0.675 RESID 106 (A): CB 17.499 17.499 18.780 -1.281 RESID 106 (A): H 8.491 8.491 8.469 0.022 RESID 107 (G): N 111.815 111.815 112.160 -0.345 RESID 107 (G): C 172.387 172.387 174.172 -1.785 RESID 107 (G): CA 44.818 44.818 44.842 -0.024 RESID 107 (G): H 8.969 8.969 8.664 0.305 RESID 108 (E): N 121.862 121.862 120.804 1.058 RESID 108 (E): HA 4.209 4.209 4.522 -0.313 RESID 108 (E): C 172.323 172.323 174.734 -2.411 RESID 108 (E): CA 59.041 59.041 55.404 3.637 RESID 108 (E): CB 30.801 30.801 30.929 -0.128 RESID 108 (E): H 7.978 7.978 7.722 0.256 RESID 109 (R): N 120.380 120.380 120.119 0.261 RESID 109 (R): HA 5.452 5.452 5.272 0.180 RESID 109 (R): C 172.971 172.971 175.123 -2.152 RESID 109 (R): CA 54.884 54.884 55.271 -0.387 RESID 109 (R): CB 34.180 34.180 33.239 0.941 RESID 109 (R): H 8.607 8.607 8.542 0.065 RESID 110 (L): N 122.879 122.879 123.376 -0.497 RESID 110 (L): HA 5.020 5.020 5.016 0.004 RESID 110 (L): C 172.972 172.972 176.689 -3.717 RESID 110 (L): CA 53.961 53.961 52.921 1.040 RESID 110 (L): CB 45.416 45.416 43.956 1.460 RESID 110 (L): H 9.389 9.389 9.238 0.151 RESID 111 (G): N 108.477 108.477 107.216 1.261 RESID 111 (G): C 168.520 168.520 171.935 -3.415 RESID 111 (G): CA 43.599 43.599 44.296 -0.697 RESID 111 (G): H 8.877 8.877 8.502 0.375 RESID 112 (P): HA 3.858 3.858 4.127 -0.269 RESID 112 (P): CA 62.473 62.473 61.490 0.983 RESID 112 (P): CB 35.305 35.305 31.883 3.422 RESID 113 (C): N 118.717 118.717 120.502 -1.785 RESID 113 (C): HA 4.290 4.290 3.979 0.311 RESID 113 (C): C 171.349 171.349 173.462 -2.113 RESID 113 (C): CA 58.331 58.331 59.921 -1.590 RESID 113 (C): CB 28.656 28.656 27.763 0.893 RESID 113 (C): H 8.701 8.701 7.896 0.805 RESID 114 (V): N 122.343 122.343 115.361 6.982 RESID 114 (V): HA 4.142 4.142 4.139 0.003 RESID 114 (V): CA 62.188 62.188 61.271 0.917 RESID 114 (V): CB 32.921 32.921 35.155 -2.234 RESID 114 (V): H 8.237 8.237 7.064 1.173 RESID 115 (V): N 123.058 123.058 127.775 -4.717 RESID 115 (V): HA 4.139 4.139 4.189 -0.050 RESID 115 (V): C 172.743 172.743 175.709 -2.966 RESID 115 (V): CA 61.879 61.879 63.288 -1.409 RESID 115 (V): CB 33.370 33.370 32.487 0.883 RESID 115 (V): H 8.049 8.049 8.196 -0.147 RESID 116 (V): N 124.810 124.810 117.627 7.183 RESID 116 (V): HA 4.390 4.390 4.474 -0.084 RESID 116 (V): C 171.398 171.398 173.237 -1.839 RESID 116 (V): CA 59.689 59.689 59.419 0.270 RESID 116 (V): CB 33.203 33.203 33.820 -0.617 RESID 116 (V): H 8.253 8.253 7.565 0.688 RESID 117 (P): HA 4.354 4.354 4.691 -0.337 RESID 117 (P): C 173.835 173.835 177.738 -3.903 RESID 117 (P): CA 62.992 62.992 62.955 0.037 RESID 117 (P): CB 32.213 32.213 32.387 -0.174 RESID 118 (R): N 121.257 121.257 116.267 4.990 RESID 118 (R): HA 4.225 4.225 3.759 0.466 RESID 118 (R): C 173.724 173.724 177.031 -3.307 RESID 118 (R): CA 56.202 56.202 57.545 -1.343 RESID 118 (R): CB 31.270 31.270 28.611 2.659 RESID 118 (R): H 8.287 8.287 8.393 -0.106 RESID 119 (A): N 124.909 124.909 122.477 2.432 RESID 119 (A): HA 4.240 4.240 4.018 0.222 RESID 119 (A): C 174.636 174.636 177.577 -2.941 RESID 119 (A): CA 52.548 52.548 54.422 -1.875 RESID 119 (A): CB 19.435 19.435 17.648 1.787 RESID 119 (A): H 8.344 8.344 8.549 -0.205 RESID 120 (A): N 123.145 123.145 122.705 0.440 RESID 120 (A): HA 4.237 4.237 4.592 -0.355 RESID 120 (A): C 174.814 174.814 177.016 -2.202 RESID 120 (A): CA 52.503 52.503 51.703 0.800 RESID 120 (A): CB 19.607 19.607 20.766 -1.159 RESID 120 (A): H 8.144 8.144 8.516 -0.372 RESID 121 (A): N 122.898 122.898 122.268 0.630 RESID 121 (A): HA 4.276 4.276 4.257 0.019 RESID 121 (A): C 174.877 174.877 176.882 -2.005 RESID 121 (A): CA 52.526 52.526 51.650 0.876 RESID 121 (A): CB 19.652 19.652 19.269 0.383 RESID 121 (A): H 8.175 8.175 7.553 0.622 RESID 122 (K): N 120.199 120.199 122.434 -2.235 RESID 122 (K): HA 4.288 4.288 4.076 0.212 RESID 122 (K): C 174.079 174.079 176.968 -2.889 RESID 122 (K): CA 56.340 56.340 58.684 -2.344 RESID 122 (K): CB 33.465 33.465 33.273 0.192 RESID 122 (K): H 8.270 8.270 9.312 -1.042 RESID 123 (E): N 121.574 121.574 110.207 11.367 RESID 123 (E): HA 4.149 4.149 4.390 -0.241 RESID 123 (E): C 174.001 174.001 176.369 -2.368 RESID 123 (E): CA 57.163 57.163 56.872 0.291 RESID 123 (E): CB 30.195 30.195 31.523 -1.328 RESID 123 (E): H 8.510 8.510 8.013 0.497 RESID 124 (T): N 112.720 112.720 112.902 -0.182 RESID 124 (T): HA 4.237 4.237 4.245 -0.008 RESID 124 (T): C 171.486 171.486 174.201 -2.715 RESID 124 (T): CA 61.710 61.710 61.702 0.008 RESID 124 (T): CB 69.961 69.961 69.229 0.732 RESID 124 (T): H 7.874 7.874 7.735 0.139 RESID 125 (D): N 122.220 122.220 122.155 0.065 RESID 125 (D): HA 4.531 4.531 4.402 0.129 RESID 125 (D): C 173.272 173.272 176.094 -2.822 RESID 125 (D): CA 54.486 54.486 56.999 -2.513 RESID 125 (D): CB 41.310 41.310 41.103 0.207 RESID 125 (D): H 8.138 8.138 8.086 0.052 RESID 126 (F): N 120.262 120.262 113.833 6.429 RESID 126 (F): HA 4.494 4.494 4.928 -0.434 RESID 126 (F): C 173.581 173.581 175.847 -2.266 RESID 126 (F): CA 58.198 58.198 56.358 1.840 RESID 126 (F): CB 39.511 39.511 41.272 -1.761 RESID 126 (F): H 8.129 8.129 7.648 0.481 RESID 127 (G): N 110.244 110.244 110.102 0.142 RESID 127 (G): C 171.544 171.544 175.335 -3.791 RESID 127 (G): CA 45.653 45.653 46.194 -0.541 RESID 127 (G): H 8.274 8.274 8.989 -0.715 RESID 128 (W): N 120.677 120.677 118.203 2.474 RESID 128 (W): HA 4.583 4.583 4.255 0.328 RESID 128 (W): C 173.767 173.767 175.520 -1.753 RESID 128 (W): CA 57.759 57.759 59.393 -1.634 RESID 128 (W): CB 29.746 29.746 28.241 1.505 RESID 128 (W): H 7.854 7.854 8.216 -0.362 RESID 129 (E): N 121.560 121.560 113.971 7.589 RESID 129 (E): HA 4.104 4.104 3.766 0.338 RESID 129 (E): C 173.635 173.635 177.496 -3.861 RESID 129 (E): CA 57.240 57.240 56.886 0.353 RESID 129 (E): CB 30.324 30.324 30.937 -0.613 RESID 129 (E): H 8.399 8.399 6.773 1.626 RESID 130 (Q): N 120.507 120.507 115.499 5.008 RESID 130 (Q): HA 4.217 4.217 4.114 0.103 RESID 130 (Q): C 173.104 173.104 174.010 -0.906 RESID 130 (Q): CA 56.195 56.195 57.185 -0.990 RESID 130 (Q): CB 29.658 29.658 28.969 0.689 RESID 130 (Q): H 8.117 8.117 7.559 0.558 RESID 131 (I): N 121.917 121.917 115.636 6.281 RESID 131 (I): HA 4.127 4.127 4.203 -0.076 RESID 131 (I): C 173.479 173.479 174.997 -1.518 RESID 131 (I): CA 61.418 61.418 60.098 1.320 RESID 131 (I): CB 38.753 38.753 38.727 0.026 RESID 131 (I): H 8.043 8.043 7.796 0.247 RESID 132 (L): N 125.652 125.652 119.037 6.615 RESID 132 (L): HA 4.435 4.435 5.310 -0.875 RESID 132 (L): C 174.619 174.619 176.567 -1.948 RESID 132 (L): CA 55.161 55.161 54.355 0.806 RESID 132 (L): CB 42.404 42.404 46.079 -3.675 RESID 132 (L): H 8.266 8.266 7.973 0.293 RESID 133 (T): N 114.237 114.237 115.169 -0.932 RESID 133 (T): HA 4.231 4.231 4.551 -0.320 RESID 133 (T): C 171.483 171.483 173.380 -1.897 RESID 133 (T): CA 61.850 61.850 61.415 0.435 RESID 133 (T): CB 70.011 70.011 69.506 0.505 RESID 133 (T): H 8.031 8.031 8.958 -0.927 RESID 134 (D): N 122.360 122.360 118.382 3.978 RESID 134 (D): HA 4.616 4.616 4.445 0.171 RESID 134 (D): C 173.418 173.418 174.284 -0.866 RESID 134 (D): CA 54.601 54.601 55.037 -0.436 RESID 134 (D): CB 41.288 41.288 40.623 0.665 RESID 134 (D): H 8.288 8.288 7.995 0.293 RESID 135 (V): N 119.071 119.071 122.248 -3.177 RESID 135 (V): HA 4.105 4.105 4.199 -0.094 RESID 135 (V): C 173.372 173.372 174.931 -1.559 RESID 135 (V): CA 62.340 62.340 63.552 -1.212 RESID 135 (V): CB 33.053 33.053 33.539 -0.486 RESID 135 (V): H 7.934 7.934 8.492 -0.558 RESID 136 (E): N 124.266 124.266 119.988 4.278 RESID 136 (E): HA 4.293 4.293 4.675 -0.382 RESID 136 (E): C 173.594 173.594 175.925 -2.331 RESID 136 (E): CA 56.651 56.651 55.222 1.429 RESID 136 (E): CB 30.613 30.613 31.601 -0.988 RESID 136 (E): H 8.385 8.385 8.147 0.238 RESID 137 (V): N 121.477 121.477 118.531 2.946 RESID 137 (V): HA 4.126 4.126 4.134 -0.008 RESID 137 (V): C 173.356 173.356 175.611 -2.255 RESID 137 (V): CA 62.187 62.187 62.747 -0.560 RESID 137 (V): CB 33.140 33.140 32.265 0.875 RESID 137 (V): H 8.139 8.139 8.378 -0.239 RESID 138 (S): N 120.905 120.905 118.642 2.263 RESID 138 (S): HA 4.342 4.342 4.663 -0.321 RESID 138 (S): C 170.251 170.251 172.578 -2.327 RESID 138 (S): CA 56.286 56.286 57.136 -0.850 RESID 138 (S): CB 63.474 63.474 63.112 0.362 RESID 138 (S): H 8.429 8.429 7.864 0.565 RESID 139 (P): HA 4.410 4.410 4.510 -0.100 RESID 139 (P): C 174.425 174.425 176.339 -1.914 RESID 139 (P): CA 63.588 63.588 63.084 0.504 RESID 139 (P): CB 32.235 32.235 31.758 0.477 RESID 140 (Q): N 120.148 120.148 124.295 -4.147 RESID 140 (Q): HA 4.269 4.269 4.242 0.027 RESID 140 (Q): C 173.522 173.522 175.369 -1.847 RESID 140 (Q): CA 56.195 56.195 55.468 0.727 RESID 140 (Q): CB 29.695 29.695 29.684 0.011 RESID 140 (Q): H 8.407 8.407 8.698 -0.291 RESID 141 (E): N 121.906 121.906 116.451 5.455 RESID 141 (E): HA 4.255 4.255 4.088 0.167 RESID 141 (E): C 174.411 174.411 175.933 -1.522 RESID 141 (E): CA 57.066 57.066 57.149 -0.083 RESID 141 (E): CB 30.239 30.239 29.547 0.692 RESID 141 (E): H 8.372 8.372 8.482 -0.110 RESID 142 (G): N 109.893 109.893 106.810 3.083 RESID 142 (G): C 171.415 171.415 172.592 -1.177 RESID 142 (G): CA 45.483 45.483 44.939 0.544 RESID 142 (G): H 8.439 8.439 8.106 0.333 RESID 143 (C): N 118.750 118.750 120.835 -2.085 RESID 143 (C): HA 4.523 4.523 4.899 -0.376 RESID 143 (C): C 172.064 172.064 173.516 -1.452 RESID 143 (C): CA 58.616 58.616 56.569 2.047 RESID 143 (C): CB 28.303 28.303 31.246 -2.943 RESID 143 (C): H 8.129 8.129 8.076 0.053 RESID 144 (I): N 123.351 123.351 117.506 5.845 RESID 144 (I): HA 4.242 4.242 4.530 -0.288 RESID 144 (I): C 173.736 173.736 174.155 -0.419 RESID 144 (I): CA 61.464 61.464 59.626 1.838 RESID 144 (I): CB 38.870 38.870 40.632 -1.762 RESID 144 (I): H 8.283 8.283 8.563 -0.280 RESID 145 (T): N 119.093 119.093 118.009 1.084 RESID 145 (T): HA 4.311 4.311 4.664 -0.353 RESID 145 (T): C 171.494 171.494 173.721 -2.227 RESID 145 (T): CA 62.220 62.220 61.604 0.616 RESID 145 (T): CB 69.808 69.808 70.452 -0.644 RESID 145 (T): H 8.223 8.223 8.296 -0.073 RESID 146 (K): N 124.629 124.629 123.400 1.229 RESID 146 (K): HA 4.374 4.374 4.413 -0.039 RESID 146 (K): C 173.611 173.611 175.781 -2.170 RESID 146 (K): CA 56.308 56.308 56.636 -0.328 RESID 146 (K): CB 33.454 33.454 33.833 -0.379 RESID 146 (K): H 8.297 8.297 8.492 -0.195 RESID 147 (I): N 122.693 122.693 118.576 4.117 RESID 147 (I): HA 4.176 4.176 4.003 0.173 RESID 147 (I): C 173.623 173.623 176.191 -2.568 RESID 147 (I): CA 61.363 61.363 61.845 -0.482 RESID 147 (I): CB 38.938 38.938 38.498 0.440 RESID 147 (I): H 8.246 8.246 7.655 0.591 RESID 148 (S): N 119.456 119.456 116.503 2.953 RESID 148 (S): HA 4.436 4.436 4.400 0.036 RESID 148 (S): C 171.932 171.932 174.859 -2.927 RESID 148 (S): CA 58.526 58.526 58.592 -0.066 RESID 148 (S): CB 64.030 64.030 63.069 0.961 RESID 148 (S): H 8.302 8.302 8.370 -0.068 RESID 149 (E): N 123.074 123.074 125.593 -2.519 RESID 149 (E): HA 4.266 4.266 4.395 -0.129 RESID 149 (E): C 173.430 173.430 175.499 -2.069 RESID 149 (E): CA 56.990 56.990 55.554 1.436 RESID 149 (E): CB 30.644 30.644 30.848 -0.204 RESID 149 (E): H 8.458 8.458 8.578 -0.120 RESID 150 (D): N 120.974 120.974 119.114 1.860 RESID 150 (D): HA 4.594 4.594 4.640 -0.046 RESID 150 (D): C 173.710 173.710 175.191 -1.481 RESID 150 (D): CA 54.358 54.358 53.296 1.062 RESID 150 (D): CB 41.292 41.292 42.296 -1.004 RESID 150 (D): H 8.335 8.335 8.427 -0.092 RESID 151 (L): N 123.113 123.113 118.093 5.020 RESID 151 (L): HA 4.282 4.282 4.464 -0.182 RESID 151 (L): C 175.545 175.545 176.422 -0.877 RESID 151 (L): CA 55.707 55.707 55.409 0.298 RESID 151 (L): CB 42.160 42.160 42.512 -0.352 RESID 151 (L): H 8.232 8.232 8.175 0.057 RESID 152 (G): N 109.218 109.218 104.762 4.456 RESID 152 (G): C 171.965 171.965 174.041 -2.076 RESID 152 (G): CA 45.758 45.758 45.888 -0.130 RESID 152 (G): H 8.459 8.459 8.556 -0.097 RESID 153 (S): N 115.453 115.453 114.150 1.303 RESID 153 (S): HA 4.400 4.400 4.527 -0.127 RESID 153 (S): C 172.166 172.166 173.616 -1.450 RESID 153 (S): CA 58.773 58.773 58.440 0.333 RESID 153 (S): CB 64.029 64.029 64.136 -0.107 RESID 153 (S): H 8.101 8.101 8.275 -0.174 RESID 154 (E): N 122.670 122.670 120.437 2.233 RESID 154 (E): HA 4.238 4.238 4.570 -0.332 RESID 154 (E): C 173.872 173.872 176.087 -2.215 RESID 154 (E): CA 57.202 57.202 55.847 1.355 RESID 154 (E): CB 30.209 30.209 30.433 -0.224 RESID 154 (E): H 8.544 8.544 7.981 0.563 RESID 155 (K): N 121.098 121.098 118.468 2.630 RESID 155 (K): HA 4.217 4.217 4.270 -0.053 RESID 155 (K): C 173.533 173.533 175.024 -1.491 RESID 155 (K): CA 56.645 56.645 55.018 1.627 RESID 155 (K): CB 33.184 33.184 31.769 1.415 RESID 155 (K): H 8.129 8.129 8.278 -0.149 RESID 156 (F): N 120.374 120.374 120.657 -0.283 RESID 156 (F): HA 4.639 4.639 4.550 0.089 RESID 156 (F): C 172.778 172.778 175.617 -2.839 RESID 156 (F): CA 57.750 57.750 56.939 0.811 RESID 156 (F): CB 39.923 39.923 39.329 0.594 RESID 156 (F): H 8.115 8.115 8.052 0.063 RESID 157 (C): N 121.137 121.137 124.805 -3.668 RESID 157 (C): HA 4.517 4.517 4.648 -0.131 RESID 157 (C): C 171.695 171.695 175.242 -3.547 RESID 157 (C): CA 58.322 58.322 57.945 0.377 RESID 157 (C): CB 28.452 28.452 26.186 2.266 RESID 157 (C): H 8.217 8.217 8.867 -0.650 RESID 158 (V): N 122.426 122.426 125.257 -2.831 RESID 158 (V): HA 4.066 4.066 3.785 0.281 RESID 158 (V): C 173.053 173.053 176.525 -3.472 RESID 158 (V): CA 62.512 62.512 64.923 -2.411 RESID 158 (V): CB 33.068 33.068 32.049 1.019 RESID 158 (V): H 8.245 8.245 8.477 -0.232 RESID 159 (D): N 123.630 123.630 116.233 7.397 RESID 159 (D): HA 4.585 4.585 4.604 -0.019 RESID 159 (D): C 173.728 173.728 174.583 -0.855 RESID 159 (D): CA 54.344 54.344 54.931 -0.587 RESID 159 (D): CB 41.618 41.618 41.538 0.080 RESID 159 (D): H 8.302 8.302 7.805 0.497 RESID 160 (A): N 125.219 125.219 120.113 5.106 RESID 160 (A): HA 4.213 4.213 4.615 -0.402 RESID 160 (A): C 175.395 175.395 177.036 -1.641 RESID 160 (A): CA 53.357 53.357 53.313 0.044 RESID 160 (A): CB 19.170 19.170 19.898 -0.728 RESID 160 (A): H 8.337 8.337 8.270 0.067 RESID 161 (N): N 116.445 116.445 121.098 -4.653 RESID 161 (N): HA 4.653 4.653 4.960 -0.307 RESID 161 (N): C 173.038 173.038 175.127 -2.089 RESID 161 (N): CA 53.804 53.804 53.737 0.067 RESID 161 (N): CB 38.993 38.993 37.358 1.635 RESID 161 (N): H 8.413 8.413 8.750 -0.337 RESID 162 (Q): N 119.852 119.852 116.362 3.490 RESID 162 (Q): HA 4.283 4.283 4.731 -0.448 RESID 162 (Q): C 173.449 173.449 175.523 -2.074 RESID 162 (Q): CA 56.338 56.338 56.056 0.282 RESID 162 (Q): CB 29.469 29.469 30.777 -1.308 RESID 162 (Q): H 8.093 8.093 7.923 0.170 RESID 163 (A): N 124.311 124.311 121.848 2.463 RESID 163 (A): HA 4.294 4.294 4.645 -0.351 RESID 163 (A): C 175.716 175.716 176.440 -0.724 RESID 163 (A): CA 53.327 53.327 51.889 1.438 RESID 163 (A): CB 19.322 19.322 21.299 -1.977 RESID 163 (A): H 8.287 8.287 7.628 0.659 RESID 164 (G): N 107.761 107.761 109.189 -1.428 RESID 164 (G): C 171.927 171.927 173.885 -1.958 RESID 164 (G): CA 45.689 45.689 44.291 1.398 RESID 164 (G): H 8.357 8.357 8.696 -0.339 RESID 165 (A): N 123.681 123.681 124.425 -0.744 RESID 165 (A): HA 4.290 4.290 4.220 0.070 RESID 165 (A): C 175.624 175.624 177.747 -2.123 RESID 165 (A): CA 53.518 53.518 52.970 0.548 RESID 165 (A): CB 19.295 19.295 19.272 0.023 RESID 165 (A): H 8.203 8.203 7.433 0.770 RESID 166 (G): N 106.409 106.409 105.670 0.739 RESID 166 (G): C 172.334 172.334 175.991 -3.657 RESID 166 (G): CA 45.586 45.586 46.328 -0.742 RESID 166 (G): H 8.459 8.459 8.359 0.100 RESID 167 (S): N 116.445 116.445 115.901 0.544 RESID 167 (S): HA 4.280 4.280 3.130 1.150 RESID 167 (S): C 172.937 172.937 175.283 -2.346 RESID 167 (S): CA 60.394 60.394 60.894 -0.499 RESID 167 (S): CB 63.792 63.792 62.829 0.963 RESID 167 (S): H 8.067 8.067 8.382 -0.315 RESID 168 (W): N 121.206 121.206 118.676 2.530 RESID 168 (W): HA 4.290 4.290 4.554 -0.264 RESID 168 (W): C 173.360 173.360 177.269 -3.909 RESID 168 (W): CA 58.193 58.193 57.591 0.602 RESID 168 (W): CB 27.867 27.867 28.682 -0.815 RESID 168 (W): H 8.188 8.188 8.325 -0.137 RESID 169 (L): N 119.610 119.610 121.580 -1.970 RESID 169 (L): HA 3.184 3.184 3.528 -0.344 RESID 169 (L): C 176.140 176.140 178.898 -2.758 RESID 169 (L): CA 57.390 57.390 56.949 0.441 RESID 169 (L): CB 41.436 41.436 40.766 0.670 RESID 169 (L): H 6.611 6.611 6.949 -0.338 RESID 170 (K): N 116.702 116.702 117.794 -1.092 RESID 170 (K): HA 3.988 3.988 4.083 -0.095 RESID 170 (K): C 173.714 173.714 177.333 -3.619 RESID 170 (K): CA 57.649 57.649 57.782 -0.133 RESID 170 (K): CB 31.578 31.578 31.731 -0.153 RESID 170 (K): H 7.538 7.538 8.086 -0.548 RESID 171 (Y): N 118.331 118.331 117.017 1.314 RESID 171 (Y): HA 4.151 4.151 4.421 -0.270 RESID 171 (Y): C 171.181 171.181 175.578 -4.397 RESID 171 (Y): CA 59.410 59.410 59.343 0.067 RESID 171 (Y): CB 38.753 38.753 39.135 -0.382 RESID 171 (Y): H 7.541 7.541 7.357 0.184 RESID 172 (I): N 117.899 117.899 121.085 -3.186 RESID 172 (I): HA 3.853 3.853 4.129 -0.276 RESID 172 (I): C 174.361 174.361 175.089 -0.728 RESID 172 (I): CA 63.362 63.362 61.771 1.591 RESID 172 (I): CB 37.455 37.455 36.460 0.995 RESID 172 (I): H 6.845 6.845 7.397 -0.552 RESID 173 (R): N 130.233 130.233 125.800 4.433 RESID 173 (R): HA 4.298 4.298 4.769 -0.471 RESID 173 (R): H 9.231 9.231 7.924 1.307 RESID 174 (V): N 118.466 118.466 120.369 -1.903 RESID 174 (V): HA 4.353 4.353 3.925 0.428 RESID 174 (V): C 173.392 173.392 175.162 -1.770 RESID 174 (V): CA 60.996 60.996 62.788 -1.792 RESID 174 (V): CB 32.766 32.766 32.539 0.227 RESID 174 (V): H 7.786 7.786 8.490 -0.704 RESID 175 (A): N 127.025 127.025 126.796 0.229 RESID 175 (A): HA 4.157 4.157 4.512 -0.355 RESID 175 (A): C 174.953 174.953 178.026 -3.073 RESID 175 (A): CA 51.798 51.798 51.623 0.175 RESID 175 (A): CB 20.074 20.074 19.915 0.159 RESID 175 (A): H 8.472 8.472 8.191 0.281 RESID 176 (C): N 119.623 119.623 116.493 3.130 RESID 176 (C): HA 4.415 4.415 4.381 0.034 RESID 176 (C): C 172.459 172.459 174.817 -2.358 RESID 176 (C): CA 60.590 60.590 58.803 1.787 RESID 176 (C): CB 28.088 28.088 27.778 0.310 RESID 176 (C): H 9.365 9.365 8.526 0.839 RESID 177 (S): N 113.602 113.602 115.326 -1.724 RESID 177 (S): HA 4.589 4.589 4.616 -0.027 RESID 177 (S): C 171.947 171.947 174.103 -2.156 RESID 177 (S): CA 56.587 56.587 56.450 0.137 RESID 177 (S): CB 65.483 65.483 65.221 0.262 RESID 177 (S): H 8.067 8.067 7.458 0.609 RESID 178 (C): HA 3.963 3.963 4.523 -0.560 RESID 178 (C): CA 60.671 60.671 59.326 1.345 RESID 178 (C): CB 27.058 27.058 28.811 -1.753 RESID 178 (C): H 8.728 8.728 8.750 -0.022 RESID 179 (D): N 120.127 120.127 121.057 -0.930 RESID 179 (D): HA 4.386 4.386 4.492 -0.106 RESID 179 (D): CA 56.665 56.665 56.324 0.341 RESID 179 (D): CB 40.846 40.846 41.026 -0.180 RESID 179 (D): H 8.083 8.083 8.149 -0.066 RESID 180 (D): N 115.812 115.812 117.734 -1.922 RESID 180 (D): HA 4.592 4.592 4.646 -0.054 RESID 180 (D): C 172.912 172.912 175.344 -2.432 RESID 180 (D): CA 53.916 53.916 54.820 -0.904 RESID 180 (D): CB 41.785 41.785 40.965 0.820 RESID 180 (D): H 7.563 7.563 7.749 -0.186 RESID 181 (Q): N 118.433 118.433 119.896 -1.463 RESID 181 (Q): HA 3.784 3.784 4.212 -0.428 RESID 181 (Q): C 172.582 172.582 174.761 -2.179 RESID 181 (Q): CA 56.333 56.333 56.119 0.214 RESID 181 (Q): CB 28.935 28.935 28.510 0.425 RESID 181 (Q): H 7.008 7.008 7.212 -0.204 RESID 182 (N): N 118.522 118.522 122.345 -3.823 RESID 182 (N): HA 4.615 4.615 4.805 -0.190 RESID 182 (N): CA 53.392 53.392 52.345 1.047 RESID 182 (N): CB 39.505 39.505 39.136 0.369 RESID 182 (N): H 8.833 8.833 8.314 0.519 RESID 183 (L): N 119.730 119.730 120.929 -1.199 RESID 183 (L): HA 5.054 5.054 4.619 0.435 RESID 183 (L): CA 53.692 53.692 54.372 -0.680 RESID 183 (L): CB 47.653 47.653 43.840 3.813 RESID 183 (L): H 8.068 8.068 7.797 0.271 RESID 184 (T): N 115.683 115.683 117.049 -1.366 RESID 184 (T): HA 4.431 4.431 4.987 -0.556 RESID 184 (T): C 170.257 170.257 172.875 -2.618 RESID 184 (T): CA 59.674 59.674 60.350 -0.676 RESID 184 (T): CB 71.541 71.541 72.019 -0.478 RESID 184 (T): H 9.113 9.113 8.244 0.869 RESID 185 (M): N 123.282 123.282 124.871 -1.589 RESID 185 (M): HA 5.156 5.156 4.995 0.161 RESID 185 (M): C 172.619 172.619 173.959 -1.340 RESID 185 (M): CA 55.632 55.632 55.004 0.628 RESID 185 (M): CB 35.096 35.096 36.554 -1.458 RESID 185 (M): H 8.449 8.449 8.465 -0.016 RESID 186 (C): N 120.292 120.292 122.316 -2.024 RESID 186 (C): HA 4.925 4.925 4.814 0.111 RESID 186 (C): C 168.950 168.950 172.902 -3.952 RESID 186 (C): CA 56.433 56.433 58.193 -1.760 RESID 186 (C): CB 31.289 31.289 31.218 0.071 RESID 186 (C): H 9.194 9.194 8.467 0.727 RESID 187 (Q): N 122.693 122.693 127.368 -4.675 RESID 187 (Q): HA 5.298 5.298 4.882 0.416 RESID 187 (Q): C 172.800 172.800 174.841 -2.041 RESID 187 (Q): CA 54.869 54.869 55.099 -0.230 RESID 187 (Q): CB 31.012 31.012 30.768 0.244 RESID 187 (Q): H 8.701 8.701 8.871 -0.170 RESID 188 (I): N 126.644 126.644 127.879 -1.235 RESID 188 (I): HA 4.259 4.259 4.283 -0.024 RESID 188 (I): C 173.465 173.465 175.740 -2.275 RESID 188 (I): CA 61.016 61.016 59.211 1.805 RESID 188 (I): CB 40.103 40.103 36.296 3.807 RESID 188 (I): H 9.013 9.013 9.170 -0.157 RESID 189 (S): N 124.370 124.370 125.176 -0.806 RESID 189 (S): HA 3.955 3.955 4.059 -0.104 RESID 189 (S): CA 59.616 59.616 59.153 0.463 RESID 189 (S): CB 61.866 61.866 61.693 0.173 RESID 189 (S): H 9.346 9.346 9.014 0.332 RESID 190 (E): N 115.111 115.111 112.229 2.882 RESID 190 (E): HA 3.982 3.982 3.882 0.100 RESID 190 (E): C 172.624 172.624 175.326 -2.702 RESID 190 (E): CA 57.580 57.580 58.122 -0.542 RESID 190 (E): CB 28.437 28.437 27.750 0.687 RESID 190 (E): H 8.668 8.668 8.333 0.335 RESID 191 (Q): N 118.304 118.304 118.056 0.248 RESID 191 (Q): HA 4.642 4.642 4.495 0.147 RESID 191 (Q): C 171.399 171.399 174.382 -2.983 RESID 191 (Q): CA 54.788 54.788 54.808 -0.020 RESID 191 (Q): CB 32.559 32.559 30.994 1.565 RESID 191 (Q): H 7.982 7.982 7.453 0.529 RESID 192 (I): N 121.711 121.711 125.625 -3.914 RESID 192 (I): HA 4.690 4.690 4.067 0.623 RESID 192 (I): C 172.023 172.023 174.397 -2.374 RESID 192 (I): CA 59.866 59.866 60.660 -0.794 RESID 192 (I): CB 38.634 38.634 36.666 1.968 RESID 192 (I): H 8.600 8.600 8.752 -0.152 RESID 193 (Y): N 123.373 123.373 126.617 -3.244 RESID 193 (Y): HA 4.842 4.842 4.745 0.097 RESID 193 (Y): C 172.382 172.382 174.715 -2.333 RESID 193 (Y): CA 56.652 56.652 56.422 0.230 RESID 193 (Y): CB 42.325 42.325 42.998 -0.673 RESID 193 (Y): H 8.824 8.824 8.095 0.729 RESID 194 (Y): N 117.887 117.887 120.938 -3.051 RESID 194 (Y): HA 5.531 5.531 4.721 0.810 RESID 194 (Y): C 172.598 172.598 174.615 -2.017 RESID 194 (Y): CA 55.513 55.513 57.206 -1.693 RESID 194 (Y): CB 40.378 40.378 40.796 -0.418 RESID 194 (Y): H 9.007 9.007 8.598 0.409 RESID 195 (K): N 123.103 123.103 122.761 0.342 RESID 195 (K): HA 5.191 5.191 5.068 0.123 RESID 195 (K): C 172.668 172.668 174.307 -1.639 RESID 195 (K): CA 54.606 54.606 54.078 0.528 RESID 195 (K): CB 36.390 36.390 37.087 -0.696 RESID 195 (K): H 9.183 9.183 8.113 1.070 RESID 196 (V): N 127.455 127.455 123.199 4.256 RESID 196 (V): HA 4.463 4.463 4.314 0.149 RESID 196 (V): C 176.096 176.096 176.738 -0.642 RESID 196 (V): CA 63.280 63.280 60.991 2.289 RESID 196 (V): CB 32.058 32.058 33.084 -1.026 RESID 196 (V): H 9.069 9.069 7.843 1.226 RESID 197 (I): N 122.707 122.707 121.540 1.167 RESID 197 (I): HA 4.559 4.559 4.162 0.397 RESID 197 (I): C 172.052 172.052 175.736 -3.684 RESID 197 (I): CA 61.542 61.542 61.618 -0.076 RESID 197 (I): CB 39.597 39.597 38.415 1.182 RESID 197 (I): H 8.640 8.640 8.504 0.136 RESID 198 (K): N 121.505 121.505 118.129 3.376 RESID 198 (K): HA 4.540 4.540 4.498 0.042 RESID 198 (K): C 169.146 169.146 174.925 -5.779 RESID 198 (K): CA 54.808 54.808 53.998 0.810 RESID 198 (K): CB 35.295 35.295 34.211 1.084 RESID 198 (K): H 7.667 7.667 7.499 0.168 RESID 199 (D): N 118.530 118.530 120.832 -2.302 RESID 199 (D): HA 4.624 4.624 4.383 0.241 RESID 199 (D): C 173.737 173.737 176.237 -2.500 RESID 199 (D): CA 55.834 55.834 55.370 0.464 RESID 199 (D): CB 40.823 40.823 40.877 -0.054 RESID 199 (D): H 8.183 8.183 8.453 -0.270 RESID 200 (I): N 124.517 124.517 125.473 -0.956 RESID 200 (I): HA 4.196 4.196 4.546 -0.350 RESID 200 (I): C 172.934 172.934 174.160 -1.226 RESID 200 (I): CA 61.457 61.457 59.592 1.865 RESID 200 (I): CB 41.101 41.101 41.417 -0.316 RESID 200 (I): H 8.867 8.867 7.699 1.168 RESID 201 (E): N 126.092 126.092 127.971 -1.879 RESID 201 (E): HA 4.531 4.531 4.417 0.114 RESID 201 (E): C 170.707 170.707 174.713 -4.006 RESID 201 (E): CA 53.819 53.819 54.667 -0.848 RESID 201 (E): CB 29.076 29.076 29.181 -0.105 RESID 201 (E): H 8.614 8.614 8.692 -0.078 RESID 202 (P): HA 3.721 3.721 4.076 -0.355 RESID 202 (P): C 175.467 175.467 176.961 -1.494 RESID 202 (P): CA 63.251 63.251 64.041 -0.790 RESID 202 (P): CB 30.901 30.901 31.725 -0.824 RESID 203 (G): N 110.177 110.177 112.167 -1.990 RESID 203 (G): C 171.585 171.585 172.973 -1.388 RESID 203 (G): CA 45.220 45.220 45.129 0.091 RESID 203 (G): H 8.901 8.901 8.649 0.252 RESID 204 (E): N 119.732 119.732 120.199 -0.467 RESID 204 (E): HA 4.855 4.855 4.728 0.127 RESID 204 (E): C 172.035 172.035 174.351 -2.316 RESID 204 (E): CA 55.747 55.747 54.491 1.256 RESID 204 (E): CB 31.856 31.856 32.373 -0.517 RESID 204 (E): H 7.792 7.792 7.608 0.184 RESID 205 (E): N 124.742 124.742 125.949 -1.207 RESID 205 (E): HA 3.550 3.550 4.676 -1.126 RESID 205 (E): C 173.941 173.941 174.903 -0.962 RESID 205 (E): CA 56.032 56.032 55.171 0.861 RESID 205 (E): CB 28.944 28.944 31.090 -2.146 RESID 205 (E): H 7.828 7.828 8.528 -0.700 RESID 206 (L): N 130.316 130.316 127.369 2.947 RESID 206 (L): HA 4.338 4.338 4.477 -0.139 RESID 206 (L): C 171.987 171.987 174.648 -2.661 RESID 206 (L): CA 56.335 56.335 53.723 2.612 RESID 206 (L): CB 41.774 41.774 43.356 -1.582 RESID 206 (L): H 8.901 8.901 8.473 0.428 RESID 207 (L): N 124.376 124.376 122.789 1.587 RESID 207 (L): HA 5.718 5.718 4.626 1.092 RESID 207 (L): CA 53.666 53.666 53.169 0.498 RESID 207 (L): CB 48.044 48.044 44.022 4.022 RESID 207 (L): H 9.386 9.386 7.935 1.451 RESID 208 (V): N 122.377 122.377 118.903 3.474 RESID 208 (V): HA 4.922 4.922 4.625 0.297 RESID 208 (V): C 173.067 173.067 174.318 -1.251 RESID 208 (V): CA 58.885 58.885 59.669 -0.784 RESID 208 (V): CB 35.485 35.485 35.683 -0.198 RESID 208 (V): H 8.586 8.586 8.303 0.283 RESID 209 (H): N 121.738 121.738 123.714 -1.976 RESID 209 (H): HA 4.669 4.669 4.848 -0.179 RESID 209 (H): CA 57.335 57.335 54.855 2.479 RESID 209 (H): CB 33.049 33.049 28.613 4.436 RESID 209 (H): H 7.493 7.493 8.998 -1.505 RESID 210 (V): N 122.649 122.649 123.923 -1.274 RESID 210 (V): HA 4.126 4.126 4.266 -0.140 RESID 210 (V): CA 61.717 61.717 61.215 0.502 RESID 210 (V): CB 33.667 33.667 33.872 -0.205 RESID 210 (V): H 7.818 7.818 8.112 -0.294 RESID 211 (K): N 125.347 125.347 123.816 1.531 RESID 211 (K): HA 4.203 4.203 3.842 0.361 RESID 211 (K): C 173.651 173.651 176.948 -3.297 RESID 211 (K): CA 56.847 56.847 59.112 -2.265 RESID 211 (K): CB 33.181 33.181 30.937 2.244 RESID 211 (K): H 8.472 8.472 8.883 -0.411 RESID 212 (E): N 122.227 122.227 123.028 -0.801 RESID 212 (E): HA 4.219 4.219 4.325 -0.106 RESID 212 (E): C 174.153 174.153 175.655 -1.502 RESID 212 (E): CA 57.040 57.040 56.118 0.922 RESID 212 (E): CB 30.321 30.321 29.113 1.208 RESID 212 (E): H 8.540 8.540 8.176 0.364 RESID 213 (G): N 109.660 109.660 108.939 0.721 RESID 213 (G): C 170.776 170.776 172.381 -1.605 RESID 213 (G): CA 45.483 45.483 45.038 0.445 RESID 213 (G): H 8.331 8.331 8.281 0.050 RESID 214 (V): N 118.747 118.747 121.047 -2.300 RESID 214 (V): HA 4.034 4.034 4.408 -0.374 RESID 214 (V): C 172.551 172.551 173.533 -0.982 RESID 214 (V): CA 62.180 62.180 63.528 -1.347 RESID 214 (V): CB 33.058 33.058 33.348 -0.290 RESID 214 (V): H 7.622 7.622 8.889 -1.267 RESID 215 (Y): N 124.188 124.188 117.890 6.298 RESID 215 (Y): HA 4.841 4.841 4.617 0.224 RESID 215 (Y): C 171.523 171.523 173.183 -1.660 RESID 215 (Y): CA 55.538 55.538 59.324 -3.786 RESID 215 (Y): CB 38.556 38.556 38.527 0.029 RESID 215 (Y): H 8.234 8.234 8.153 0.081 RESID 216 (P): HA 4.396 4.396 4.486 -0.090 RESID 216 (P): C 173.693 173.693 177.913 -4.220 RESID 216 (P): CA 63.337 63.337 62.471 0.866 RESID 216 (P): CB 32.156 32.156 32.518 -0.362 RESID 217 (L): N 121.790 121.790 119.191 2.599 RESID 217 (L): HA 4.269 4.269 4.082 0.187 RESID 217 (L): C 175.250 175.250 178.016 -2.766 RESID 217 (L): CA 55.794 55.794 56.524 -0.730 RESID 217 (L): CB 42.285 42.285 41.525 0.760 RESID 217 (L): H 8.181 8.181 8.440 -0.259 RESID 218 (G): N 109.749 109.749 102.912 6.837 RESID 218 (G): C 171.426 171.426 174.765 -3.339 RESID 218 (G): CA 45.467 45.467 45.124 0.343 RESID 218 (G): H 8.430 8.430 8.282 0.148 RESID 219 (T): N 113.890 113.890 118.841 -4.951 RESID 219 (T): HA 4.129 4.129 4.445 -0.316 RESID 219 (T): C 171.502 171.502 173.307 -1.805 RESID 219 (T): CA 61.997 61.997 61.463 0.534 RESID 219 (T): CB 70.147 70.147 68.432 1.715 RESID 219 (T): H 7.926 7.926 7.589 0.337 RESID 220 (V): N 124.217 124.217 126.376 -2.159 RESID 220 (V): HA 4.345 4.345 4.402 -0.057 RESID 220 (V): C 171.356 171.356 174.776 -3.420 RESID 220 (V): CA 59.847 59.847 58.691 1.156 RESID 220 (V): CB 32.863 32.863 31.279 1.584 RESID 220 (V): H 8.189 8.189 7.716 0.473 RESID 221 (P): HA 4.529 4.529 4.808 -0.279 RESID 221 (P): CA 61.629 61.629 65.654 -4.026 RESID 221 (P): CB 31.107 31.107 30.511 0.597 RESID 222 (P): HA 4.401 4.401 4.455 -0.054 RESID 222 (P): C 174.879 174.879 177.017 -2.138 RESID 222 (P): CA 63.236 63.236 63.891 -0.655 RESID 222 (P): CB 32.283 32.283 32.407 -0.124 RESID 223 (G): N 108.858 108.858 106.230 2.628 RESID 223 (G): C 171.515 171.515 173.990 -2.475 RESID 223 (G): CA 45.372 45.372 44.282 1.090 RESID 223 (G): H 8.399 8.399 7.434 0.965 RESID 224 (L): N 121.511 121.511 121.032 0.479 RESID 224 (L): HA 4.355 4.355 4.346 0.009 RESID 224 (L): C 174.390 174.390 176.917 -2.527 RESID 224 (L): CA 55.296 55.296 56.814 -1.518 RESID 224 (L): CB 42.614 42.614 42.091 0.523 RESID 224 (L): H 8.077 8.077 8.618 -0.541 RESID 225 (D): N 121.091 121.091 115.314 5.777 RESID 225 (D): HA 4.604 4.604 4.675 -0.071 RESID 225 (D): C 172.452 172.452 175.582 -3.130 RESID 225 (D): CA 54.462 54.462 54.535 -0.073 RESID 225 (D): CB 41.353 41.353 41.821 -0.468 RESID 225 (D): H 8.411 8.411 8.244 0.167 N HA C CA CB H RESID 53 (G): -3.817 ----- -3.684 0.162 ----- -0.352 RESID 54 (F): 1.880 0.330 -2.375 -1.074 1.150 0.610 RESID 55 (P): ----- -0.173 -1.836 0.677 1.175 ----- RESID 56 (T): -5.704 0.103 -3.917 -3.697 1.278 -0.007 RESID 57 (S): 0.418 -0.075 -1.227 1.509 1.455 0.006 RESID 58 (E): -0.534 0.075 -2.728 0.004 0.541 0.777 RESID 59 (D): -4.741 -0.087 -3.427 0.033 -0.384 -0.042 RESID 60 (F): 2.892 0.482 -1.624 -0.927 1.128 -0.028 RESID 61 (T): 6.122 0.262 -2.686 -1.838 1.956 -0.264 RESID 62 (P): ----- -0.110 -2.510 0.001 0.846 ----- RESID 63 (K): -1.159 -0.186 -2.263 -0.147 0.031 -0.325 RESID 64 (E): 2.518 -0.779 -1.989 1.677 -1.474 0.223 RESID 65 (G): 1.349 ----- -1.965 0.436 ----- 0.182 RESID 66 (S): -0.644 -0.243 -3.128 0.316 -0.214 -0.031 RESID 67 (P): ----- 0.033 -2.209 -0.036 0.009 ----- RESID 68 (Y): 1.310 -0.122 -3.577 -0.189 1.896 0.071 RESID 69 (E): -1.506 -0.009 -4.287 -2.388 0.882 -0.455 RESID 70 (A): 5.741 0.095 -3.541 -1.633 1.027 0.200 RESID 71 (P): ----- 0.063 -3.672 -1.604 -0.166 ----- RESID 72 (V): 5.666 -0.091 -3.411 -0.747 0.108 0.410 RESID 73 (Y): 5.926 -0.027 -3.343 -0.258 0.258 0.110 RESID 74 (I): 0.237 -0.041 -3.493 -1.332 1.090 -0.914 RESID 75 (P): ----- -0.014 -2.629 -1.019 0.368 ----- RESID 76 (E): 1.548 0.177 -3.679 -1.681 0.896 0.259 RESID 77 (D): 3.750 -0.160 -3.450 0.771 -0.374 0.402 RESID 78 (I): 2.649 -0.000 -3.231 0.185 1.544 0.182 RESID 79 (P): ----- -0.509 -3.017 0.511 -0.437 ----- RESID 80 (I): 3.076 -0.592 -2.956 0.338 1.536 -0.200 RESID 81 (P): ----- -0.197 -4.513 0.434 0.227 ----- RESID 82 (A): -5.383 0.018 -3.264 -0.536 0.400 -0.469 RESID 83 (D): -4.208 -0.198 -4.726 -1.157 -0.275 -0.280 RESID 84 (F): -0.576 0.695 -3.738 0.265 2.110 0.566 RESID 85 (E): -4.272 0.308 -2.538 -1.362 1.070 0.567 RESID 86 (L): -4.014 1.042 -1.713 -0.829 0.239 -0.006 RESID 87 (R): -5.376 -0.143 -0.944 0.719 0.041 -0.490 RESID 88 (E): 0.677 -0.386 -2.428 2.105 -0.379 0.098 RESID 89 (S): 1.667 -0.887 ----- -2.331 -1.462 0.518 RESID 90 (S): ----- ----- -1.501 2.201 0.218 0.395 RESID 91 (I): 10.835 ----- ----- -0.660 -1.290 0.704 RESID 92 (P): ----- -0.005 -1.312 -0.043 0.058 ----- RESID 93 (G): 1.168 ----- -1.764 0.934 ----- 0.174 RESID 94 (A): -1.314 -0.600 -0.519 2.652 -0.384 0.123 RESID 95 (G): -1.316 ----- -2.547 -0.508 ----- 0.447 RESID 96 (L): 3.963 -0.029 -3.625 -0.184 1.270 0.969 RESID 97 (G): -0.010 ----- -3.562 -1.178 ----- -0.653 RESID 98 (V): -4.247 -0.543 -3.029 2.730 -0.571 0.978 RESID 99 (W): -3.280 -0.093 -1.947 0.394 1.143 0.037 RESID 100 (A): -2.785 0.174 0.049 0.810 0.752 0.161 RESID 101 (K): -4.286 0.130 -3.324 0.018 -0.132 0.490 RESID 102 (R): -0.120 0.088 -4.963 -0.559 -0.071 0.194 RESID 103 (K): -3.891 0.322 -0.610 0.463 1.754 -0.318 RESID 104 (M): 0.729 -0.128 -3.395 -1.855 1.511 1.183 RESID 105 (E): 2.038 -0.310 -1.071 0.191 -0.930 -0.188 RESID 106 (A): -0.990 -0.613 -2.928 0.675 -1.281 0.022 RESID 107 (G): -0.345 ----- -1.785 -0.024 ----- 0.305 RESID 108 (E): 1.058 -0.313 -2.411 3.637 -0.128 0.256 RESID 109 (R): 0.261 0.180 -2.152 -0.387 0.941 0.065 RESID 110 (L): -0.497 0.004 -3.717 1.040 1.460 0.151 RESID 111 (G): 1.261 ----- -3.415 -0.697 ----- 0.375 RESID 112 (P): ----- -0.269 ----- 0.983 3.422 ----- RESID 113 (C): -1.785 0.311 -2.113 -1.590 0.893 0.805 RESID 114 (V): 6.982 0.003 ----- 0.917 -2.234 1.173 RESID 115 (V): -4.717 -0.050 -2.966 -1.409 0.883 -0.147 RESID 116 (V): 7.183 -0.084 -1.839 0.270 -0.617 0.688 RESID 117 (P): ----- -0.337 -3.903 0.037 -0.174 ----- RESID 118 (R): 4.990 0.466 -3.307 -1.343 2.659 -0.106 RESID 119 (A): 2.432 0.222 -2.941 -1.875 1.787 -0.205 RESID 120 (A): 0.440 -0.355 -2.202 0.800 -1.159 -0.372 RESID 121 (A): 0.630 0.019 -2.005 0.876 0.383 0.622 RESID 122 (K): -2.235 0.212 -2.889 -2.344 0.192 -1.042 RESID 123 (E): 11.367 -0.241 -2.368 0.291 -1.328 0.497 RESID 124 (T): -0.182 -0.008 -2.715 0.008 0.732 0.139 RESID 125 (D): 0.065 0.129 -2.822 -2.513 0.207 0.052 RESID 126 (F): 6.429 -0.434 -2.266 1.840 -1.761 0.481 RESID 127 (G): 0.142 ----- -3.791 -0.541 ----- -0.715 RESID 128 (W): 2.474 0.328 -1.753 -1.634 1.505 -0.362 RESID 129 (E): 7.589 0.338 -3.861 0.353 -0.613 1.626 RESID 130 (Q): 5.008 0.103 -0.906 -0.990 0.689 0.558 RESID 131 (I): 6.281 -0.076 -1.518 1.320 0.026 0.247 RESID 132 (L): 6.615 -0.875 -1.948 0.806 -3.675 0.293 RESID 133 (T): -0.932 -0.320 -1.897 0.435 0.505 -0.927 RESID 134 (D): 3.978 0.171 -0.866 -0.436 0.665 0.293 RESID 135 (V): -3.177 -0.094 -1.559 -1.212 -0.486 -0.558 RESID 136 (E): 4.278 -0.382 -2.331 1.429 -0.988 0.238 RESID 137 (V): 2.946 -0.008 -2.255 -0.560 0.875 -0.239 RESID 138 (S): 2.263 -0.321 -2.327 -0.850 0.362 0.565 RESID 139 (P): ----- -0.100 -1.914 0.504 0.477 ----- RESID 140 (Q): -4.147 0.027 -1.847 0.727 0.011 -0.291 RESID 141 (E): 5.455 0.167 -1.522 -0.083 0.692 -0.110 RESID 142 (G): 3.083 ----- -1.177 0.544 ----- 0.333 RESID 143 (C): -2.085 -0.376 -1.452 2.047 -2.943 0.053 RESID 144 (I): 5.845 -0.288 -0.419 1.838 -1.762 -0.280 RESID 145 (T): 1.084 -0.353 -2.227 0.616 -0.644 -0.073 RESID 146 (K): 1.229 -0.039 -2.170 -0.328 -0.379 -0.195 RESID 147 (I): 4.117 0.173 -2.568 -0.482 0.440 0.591 RESID 148 (S): 2.953 0.036 -2.927 -0.066 0.961 -0.068 RESID 149 (E): -2.519 -0.129 -2.069 1.436 -0.204 -0.120 RESID 150 (D): 1.860 -0.046 -1.481 1.062 -1.004 -0.092 RESID 151 (L): 5.020 -0.182 -0.877 0.298 -0.352 0.057 RESID 152 (G): 4.456 ----- -2.076 -0.130 ----- -0.097 RESID 153 (S): 1.303 -0.127 -1.450 0.333 -0.107 -0.174 RESID 154 (E): 2.233 -0.332 -2.215 1.355 -0.224 0.563 RESID 155 (K): 2.630 -0.053 -1.491 1.627 1.415 -0.149 RESID 156 (F): -0.283 0.089 -2.839 0.811 0.594 0.063 RESID 157 (C): -3.668 -0.131 -3.547 0.377 2.266 -0.650 RESID 158 (V): -2.831 0.281 -3.472 -2.411 1.019 -0.232 RESID 159 (D): 7.397 -0.019 -0.855 -0.587 0.080 0.497 RESID 160 (A): 5.106 -0.402 -1.641 0.044 -0.728 0.067 RESID 161 (N): -4.653 -0.307 -2.089 0.067 1.635 -0.337 RESID 162 (Q): 3.490 -0.448 -2.074 0.282 -1.308 0.170 RESID 163 (A): 2.463 -0.351 -0.724 1.438 -1.977 0.659 RESID 164 (G): -1.428 ----- -1.958 1.398 ----- -0.339 RESID 165 (A): -0.744 0.070 -2.123 0.548 0.023 0.770 RESID 166 (G): 0.739 ----- -3.657 -0.742 ----- 0.100 RESID 167 (S): 0.544 1.150 -2.346 -0.499 0.963 -0.315 RESID 168 (W): 2.530 -0.264 -3.909 0.602 -0.815 -0.137 RESID 169 (L): -1.970 -0.344 -2.758 0.441 0.670 -0.338 RESID 170 (K): -1.092 -0.095 -3.619 -0.133 -0.153 -0.548 RESID 171 (Y): 1.314 -0.270 -4.397 0.067 -0.382 0.184 RESID 172 (I): -3.186 -0.276 -0.728 1.591 0.995 -0.552 RESID 173 (R): 4.433 -0.471 ----- ----- ----- 1.307 RESID 174 (V): -1.903 0.428 -1.770 -1.792 0.227 -0.704 RESID 175 (A): 0.229 -0.355 -3.073 0.175 0.159 0.281 RESID 176 (C): 3.130 0.034 -2.358 1.787 0.310 0.839 RESID 177 (S): -1.724 -0.027 -2.156 0.137 0.262 0.609 RESID 178 (C): ----- -0.560 ----- 1.345 -1.753 -0.022 RESID 179 (D): -0.930 -0.106 ----- 0.341 -0.180 -0.066 RESID 180 (D): -1.922 -0.054 -2.432 -0.904 0.820 -0.186 RESID 181 (Q): -1.463 -0.428 -2.179 0.214 0.425 -0.204 RESID 182 (N): -3.823 -0.190 ----- 1.047 0.369 0.519 RESID 183 (L): -1.199 0.435 ----- -0.680 3.813 0.271 RESID 184 (T): -1.366 -0.556 -2.618 -0.676 -0.478 0.869 RESID 185 (M): -1.589 0.161 -1.340 0.628 -1.458 -0.016 RESID 186 (C): -2.024 0.111 -3.952 -1.760 0.071 0.727 RESID 187 (Q): -4.675 0.416 -2.041 -0.230 0.244 -0.170 RESID 188 (I): -1.235 -0.024 -2.275 1.805 3.807 -0.157 RESID 189 (S): -0.806 -0.104 ----- 0.463 0.173 0.332 RESID 190 (E): 2.882 0.100 -2.702 -0.542 0.687 0.335 RESID 191 (Q): 0.248 0.147 -2.983 -0.020 1.565 0.529 RESID 192 (I): -3.914 0.623 -2.374 -0.794 1.968 -0.152 RESID 193 (Y): -3.244 0.097 -2.333 0.230 -0.673 0.729 RESID 194 (Y): -3.051 0.810 -2.017 -1.693 -0.418 0.409 RESID 195 (K): 0.342 0.123 -1.639 0.528 -0.696 1.070 RESID 196 (V): 4.256 0.149 -0.642 2.289 -1.026 1.226 RESID 197 (I): 1.167 0.397 -3.684 -0.076 1.182 0.136 RESID 198 (K): 3.376 0.042 -5.779 0.810 1.084 0.168 RESID 199 (D): -2.302 0.241 -2.500 0.464 -0.054 -0.270 RESID 200 (I): -0.956 -0.350 -1.226 1.865 -0.316 1.168 RESID 201 (E): -1.879 0.114 -4.006 -0.848 -0.105 -0.078 RESID 202 (P): ----- -0.355 -1.494 -0.790 -0.824 ----- RESID 203 (G): -1.990 ----- -1.388 0.091 ----- 0.252 RESID 204 (E): -0.467 0.127 -2.316 1.256 -0.517 0.184 RESID 205 (E): -1.207 -1.126 -0.962 0.861 -2.146 -0.700 RESID 206 (L): 2.947 -0.139 -2.661 2.612 -1.582 0.428 RESID 207 (L): 1.587 1.092 ----- 0.498 4.022 1.451 RESID 208 (V): 3.474 0.297 -1.251 -0.784 -0.198 0.283 RESID 209 (H): -1.976 -0.179 ----- 2.479 4.436 -1.505 RESID 210 (V): -1.274 -0.140 ----- 0.502 -0.205 -0.294 RESID 211 (K): 1.531 0.361 -3.297 -2.265 2.244 -0.411 RESID 212 (E): -0.801 -0.106 -1.502 0.922 1.208 0.364 RESID 213 (G): 0.721 ----- -1.605 0.445 ----- 0.050 RESID 214 (V): -2.300 -0.374 -0.982 -1.347 -0.290 -1.267 RESID 215 (Y): 6.298 0.224 -1.660 -3.786 0.029 0.081 RESID 216 (P): ----- -0.090 -4.220 0.866 -0.362 ----- RESID 217 (L): 2.599 0.187 -2.766 -0.730 0.760 -0.259 RESID 218 (G): 6.837 ----- -3.339 0.343 ----- 0.148 RESID 219 (T): -4.951 -0.316 -1.805 0.534 1.715 0.337 RESID 220 (V): -2.159 -0.057 -3.420 1.156 1.584 0.473 RESID 221 (P): ----- -0.279 ----- -4.026 0.597 ----- RESID 222 (P): ----- -0.054 -2.138 -0.655 -0.124 ----- RESID 223 (G): 2.628 ----- -2.475 1.090 ----- 0.965 RESID 224 (L): 0.479 0.009 -2.527 -1.518 0.523 -0.541 RESID 225 (D): 5.777 -0.071 -3.130 -0.073 -0.468 0.167 DATA CS_STAT_INFO N RMS: 3.493 ppm Count: 156 Average Difference: -0.685 +/- 3.436 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 188 Average Difference: 0.014 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 2.661 ppm Count: 160 Average Difference: 2.461 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 173 Average Difference: -0.033 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 157 Average Difference: -0.287 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 158 Average Difference: -0.123 +/- 0.510 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.540 -0.110 RESID 52 (S): C 172.144 172.144 172.772 -0.628 RESID 52 (S): CA 58.527 58.527 58.529 -0.002 RESID 52 (S): CB 63.946 63.946 64.091 -0.145 RESID 53 (G): N 110.774 110.774 109.421 1.353 RESID 53 (G): C 170.744 170.744 174.079 -3.335 RESID 53 (G): CA 45.110 45.110 45.705 -0.595 RESID 53 (G): H 8.471 8.471 8.414 0.057 RESID 54 (F): N 120.775 120.775 121.820 -1.045 RESID 54 (F): HA 4.640 4.640 4.773 -0.133 RESID 54 (F): C 171.437 171.437 174.723 -3.286 RESID 54 (F): CA 55.790 55.790 57.915 -2.125 RESID 54 (F): CB 39.224 39.224 37.542 1.682 RESID 54 (F): H 8.047 8.047 8.148 -0.101 RESID 55 (P): HA 4.479 4.479 4.524 -0.045 RESID 55 (P): C 174.390 174.390 176.197 -1.807 RESID 55 (P): CA 63.452 63.452 63.003 0.449 RESID 55 (P): CB 32.207 32.207 31.971 0.236 RESID 56 (T): N 113.925 113.925 119.632 -5.707 RESID 56 (T): HA 4.340 4.340 4.352 -0.012 RESID 56 (T): C 172.146 172.146 174.113 -1.967 RESID 56 (T): CA 61.752 61.752 62.609 -0.857 RESID 56 (T): CB 70.179 70.179 69.298 0.881 RESID 56 (T): H 8.264 8.264 8.316 -0.052 RESID 57 (S): N 117.375 117.375 121.162 -3.787 RESID 57 (S): HA 4.438 4.438 4.613 -0.175 RESID 57 (S): C 172.095 172.095 173.485 -1.390 RESID 57 (S): CA 58.676 58.676 57.545 1.131 RESID 57 (S): CB 63.957 63.957 64.752 -0.795 RESID 57 (S): H 8.323 8.323 8.568 -0.245 RESID 58 (E): N 122.504 122.504 123.457 -0.953 RESID 58 (E): HA 4.233 4.233 4.079 0.154 RESID 58 (E): C 173.336 173.336 174.789 -1.453 RESID 58 (E): CA 56.854 56.854 56.719 0.135 RESID 58 (E): CB 30.463 30.463 30.149 0.314 RESID 58 (E): H 8.449 8.449 8.611 -0.162 RESID 59 (D): N 120.563 120.563 123.352 -2.789 RESID 59 (D): HA 4.521 4.521 4.896 -0.375 RESID 59 (D): C 173.225 173.225 175.766 -2.541 RESID 59 (D): CA 54.406 54.406 53.705 0.701 RESID 59 (D): CB 41.335 41.335 41.891 -0.556 RESID 59 (D): H 8.167 8.167 8.370 -0.203 RESID 60 (F): N 120.793 120.793 124.932 -4.139 RESID 60 (F): HA 4.626 4.626 4.657 -0.031 RESID 60 (F): C 172.838 172.838 175.676 -2.838 RESID 60 (F): CA 57.735 57.735 57.727 0.008 RESID 60 (F): CB 39.727 39.727 39.072 0.655 RESID 60 (F): H 8.088 8.088 8.732 -0.644 RESID 61 (T): N 119.640 119.640 122.342 -2.702 RESID 61 (T): HA 4.491 4.491 4.396 0.095 RESID 61 (T): C 169.676 169.676 172.359 -2.683 RESID 61 (T): CA 59.981 59.981 58.992 0.989 RESID 61 (T): CB 70.028 70.028 69.355 0.673 RESID 61 (T): H 8.018 8.018 8.067 -0.049 RESID 62 (P): HA 4.329 4.329 4.346 -0.017 RESID 62 (P): C 174.240 174.240 177.074 -2.834 RESID 62 (P): CA 63.183 63.183 62.508 0.675 RESID 62 (P): CB 32.342 32.342 31.700 0.642 RESID 63 (K): N 122.264 122.264 123.539 -1.275 RESID 63 (K): HA 4.272 4.272 4.019 0.253 RESID 63 (K): C 174.038 174.038 176.799 -2.761 RESID 63 (K): CA 56.222 56.222 58.216 -1.994 RESID 63 (K): CB 33.296 33.296 32.067 1.229 RESID 63 (K): H 8.444 8.444 7.955 0.489 RESID 64 (E): N 122.351 122.351 118.758 3.593 RESID 64 (E): HA 4.258 4.258 4.403 -0.145 RESID 64 (E): C 174.233 174.233 176.157 -1.924 RESID 64 (E): CA 56.873 56.873 55.995 0.878 RESID 64 (E): CB 30.414 30.414 28.503 1.911 RESID 64 (E): H 8.480 8.480 8.137 0.343 RESID 65 (G): N 110.469 110.469 106.821 3.648 RESID 65 (G): C 171.200 171.200 173.730 -2.530 RESID 65 (G): CA 45.165 45.165 45.647 -0.481 RESID 65 (G): H 8.469 8.469 7.647 0.822 RESID 66 (S): N 116.744 116.744 116.365 0.379 RESID 66 (S): HA 4.764 4.764 4.856 -0.092 RESID 66 (S): C 170.460 170.460 173.585 -3.125 RESID 66 (S): CA 56.478 56.478 59.211 -2.732 RESID 66 (S): CB 63.693 63.693 62.668 1.025 RESID 66 (S): H 8.201 8.201 8.128 0.073 RESID 67 (P): HA 4.386 4.386 4.206 0.180 RESID 67 (P): C 173.857 173.857 176.913 -3.056 RESID 67 (P): CA 63.281 63.281 65.356 -2.075 RESID 67 (P): CB 32.098 32.098 31.764 0.334 RESID 68 (Y): N 120.095 120.095 117.202 2.893 RESID 68 (Y): HA 4.492 4.492 5.210 -0.718 RESID 68 (Y): C 172.715 172.715 174.581 -1.866 RESID 68 (Y): CA 58.093 58.093 57.197 0.896 RESID 68 (Y): CB 39.015 39.015 37.095 1.920 RESID 68 (Y): H 8.082 8.082 8.008 0.074 RESID 69 (E): N 123.930 123.930 122.319 1.611 RESID 69 (E): HA 4.215 4.215 4.340 -0.125 RESID 69 (E): C 172.254 172.254 174.383 -2.129 RESID 69 (E): CA 55.675 55.675 57.199 -1.524 RESID 69 (E): CB 31.093 31.093 32.322 -1.229 RESID 69 (E): H 7.923 7.923 8.583 -0.660 RESID 70 (A): N 127.077 127.077 122.370 4.707 RESID 70 (A): HA 4.451 4.451 5.082 -0.631 RESID 70 (A): C 172.765 172.765 174.729 -1.964 RESID 70 (A): CA 50.567 50.567 51.181 -0.614 RESID 70 (A): CB 18.263 18.263 18.852 -0.589 RESID 70 (A): H 8.181 8.181 8.273 -0.092 RESID 71 (P): HA 4.359 4.359 4.268 0.091 RESID 71 (P): C 173.821 173.821 176.984 -3.163 RESID 71 (P): CA 62.961 62.961 65.010 -2.049 RESID 71 (P): CB 32.176 32.176 32.449 -0.273 RESID 72 (V): N 120.354 120.354 114.567 5.787 RESID 72 (V): HA 4.016 4.016 4.008 0.008 RESID 72 (V): C 172.842 172.842 176.215 -3.373 RESID 72 (V): CA 62.143 62.143 63.016 -0.873 RESID 72 (V): CB 33.027 33.027 32.688 0.339 RESID 72 (V): H 8.086 8.086 7.851 0.235 RESID 73 (Y): N 125.130 125.130 118.514 6.616 RESID 73 (Y): HA 4.618 4.618 4.558 0.060 RESID 73 (Y): C 171.991 171.991 175.255 -3.264 RESID 73 (Y): CA 57.616 57.616 57.964 -0.348 RESID 73 (Y): CB 39.321 39.321 39.937 -0.616 RESID 73 (Y): H 8.282 8.282 8.317 -0.035 RESID 74 (I): N 126.556 126.556 121.491 5.065 RESID 74 (I): HA 4.371 4.371 4.473 -0.102 RESID 74 (I): C 171.383 171.383 174.858 -3.475 RESID 74 (I): CA 58.034 58.034 59.159 -1.125 RESID 74 (I): CB 38.997 38.997 39.011 -0.014 RESID 74 (I): H 8.070 8.070 8.614 -0.544 RESID 75 (P): HA 4.200 4.200 4.549 -0.349 RESID 75 (P): C 174.350 174.350 176.086 -1.736 RESID 75 (P): CA 63.424 63.424 62.957 0.467 RESID 75 (P): CB 32.296 32.296 31.548 0.748 RESID 76 (E): N 120.037 120.037 118.104 1.933 RESID 76 (E): HA 4.190 4.190 4.221 -0.031 RESID 76 (E): C 173.531 173.531 176.709 -3.178 RESID 76 (E): CA 57.027 57.027 57.599 -0.572 RESID 76 (E): CB 30.427 30.427 29.693 0.734 RESID 76 (E): H 8.437 8.437 8.285 0.152 RESID 77 (D): N 120.575 120.575 118.080 2.495 RESID 77 (D): HA 4.588 4.588 4.574 0.014 RESID 77 (D): C 173.044 173.044 176.642 -3.598 RESID 77 (D): CA 54.336 54.336 55.379 -1.043 RESID 77 (D): CB 41.020 41.020 41.459 -0.439 RESID 77 (D): H 8.335 8.335 8.338 -0.003 RESID 78 (I): N 122.111 122.111 118.300 3.811 RESID 78 (I): HA 4.455 4.455 4.414 0.041 RESID 78 (I): C 171.247 171.247 174.287 -3.040 RESID 78 (I): CA 58.394 58.394 58.019 0.375 RESID 78 (I): CB 39.184 39.184 37.794 1.389 RESID 78 (I): H 7.719 7.719 7.580 0.139 RESID 79 (P): HA 4.463 4.463 4.958 -0.495 RESID 79 (P): C 173.022 173.022 175.997 -2.975 RESID 79 (P): CA 62.999 62.999 62.503 0.496 RESID 79 (P): CB 31.525 31.525 32.209 -0.684 RESID 80 (I): N 123.157 123.157 119.828 3.329 RESID 80 (I): HA 4.274 4.274 4.930 -0.656 RESID 80 (I): C 170.580 170.580 173.774 -3.194 RESID 80 (I): CA 57.508 57.508 57.030 0.478 RESID 80 (I): CB 41.706 41.706 40.038 1.668 RESID 80 (I): H 8.064 8.064 8.011 0.053 RESID 81 (P): HA 4.302 4.302 4.720 -0.418 RESID 81 (P): C 173.267 173.267 178.000 -4.733 RESID 81 (P): CA 63.302 63.302 62.550 0.752 RESID 81 (P): CB 32.515 32.515 32.273 0.242 RESID 82 (A): N 120.041 120.041 125.568 -5.527 RESID 82 (A): HA 4.109 4.109 4.142 -0.033 RESID 82 (A): C 174.993 174.993 178.747 -3.754 RESID 82 (A): CA 54.203 54.203 54.976 -0.773 RESID 82 (A): CB 18.889 18.889 18.954 -0.065 RESID 82 (A): H 8.198 8.198 8.709 -0.511 RESID 83 (D): N 112.789 112.789 116.021 -3.232 RESID 83 (D): HA 4.058 4.058 4.257 -0.199 RESID 83 (D): C 170.378 170.378 175.044 -4.666 RESID 83 (D): CA 54.467 54.467 56.465 -1.998 RESID 83 (D): CB 40.043 40.043 40.282 -0.239 RESID 83 (D): H 7.979 7.979 8.082 -0.103 RESID 84 (F): N 116.398 116.398 115.885 0.513 RESID 84 (F): HA 5.321 5.321 4.603 0.718 RESID 84 (F): C 170.082 170.082 174.967 -4.885 RESID 84 (F): CA 55.924 55.924 56.603 -0.679 RESID 84 (F): CB 43.805 43.805 40.783 3.022 RESID 84 (F): H 7.815 7.815 7.271 0.544 RESID 85 (E): N 114.685 114.685 121.640 -6.955 RESID 85 (E): HA 4.749 4.749 4.686 0.063 RESID 85 (E): C 171.666 171.666 174.356 -2.690 RESID 85 (E): CA 54.438 54.438 54.654 -0.216 RESID 85 (E): CB 33.788 33.788 33.216 0.572 RESID 85 (E): H 8.975 8.975 8.605 0.370 RESID 86 (L): N 123.010 123.010 127.446 -4.436 RESID 86 (L): HA 5.643 5.643 4.607 1.036 RESID 86 (L): C 174.140 174.140 175.258 -1.118 RESID 86 (L): CA 53.490 53.490 54.235 -0.745 RESID 86 (L): CB 43.065 43.065 44.146 -1.081 RESID 86 (L): H 8.676 8.676 8.662 0.014 RESID 87 (R): N 119.397 119.397 122.033 -2.636 RESID 87 (R): HA 4.443 4.443 4.734 -0.291 RESID 87 (R): C 173.059 173.059 174.647 -1.588 RESID 87 (R): CA 55.249 55.249 54.614 0.635 RESID 87 (R): CB 32.472 32.472 32.121 0.351 RESID 87 (R): H 8.625 8.625 7.943 0.682 RESID 88 (E): N 124.841 124.841 124.626 0.215 RESID 88 (E): HA 4.040 4.040 4.615 -0.575 RESID 88 (E): C 173.449 173.449 176.310 -2.861 RESID 88 (E): CA 59.203 59.203 57.021 2.182 RESID 88 (E): CB 30.222 30.222 30.408 -0.186 RESID 88 (E): H 8.901 8.901 8.430 0.471 RESID 89 (S): N 120.127 120.127 120.705 -0.578 RESID 89 (S): HA 3.839 3.839 4.607 -0.768 RESID 89 (S): CA 56.325 56.325 58.625 -2.300 RESID 89 (S): CB 63.971 63.971 64.699 -0.728 RESID 89 (S): H 9.243 9.243 8.705 0.538 RESID 90 (S): C 172.661 172.661 174.648 -1.987 RESID 90 (S): CA 60.661 60.661 57.028 3.633 RESID 90 (S): CB 64.349 64.349 64.240 0.109 RESID 90 (S): H 8.819 8.819 7.967 0.852 RESID 91 (I): N 128.603 128.603 118.091 10.512 RESID 91 (I): CA 56.852 56.852 60.282 -3.430 RESID 91 (I): CB 35.456 35.456 36.864 -1.408 RESID 91 (I): H 9.136 9.136 8.562 0.574 RESID 92 (P): HA 4.363 4.363 4.274 0.089 RESID 92 (P): C 175.824 175.824 177.382 -1.558 RESID 92 (P): CA 64.222 64.222 64.192 0.030 RESID 92 (P): CB 31.742 31.742 31.669 0.073 RESID 93 (G): N 112.339 112.339 111.649 0.690 RESID 93 (G): C 172.267 172.267 173.841 -1.574 RESID 93 (G): CA 45.870 45.870 45.426 0.444 RESID 93 (G): H 8.867 8.867 8.927 -0.060 RESID 94 (A): N 122.525 122.525 122.657 -0.132 RESID 94 (A): HA 4.183 4.183 4.810 -0.627 RESID 94 (A): C 174.910 174.910 175.214 -0.304 RESID 94 (A): CA 54.196 54.196 52.103 2.092 RESID 94 (A): CB 19.762 19.762 19.686 0.076 RESID 94 (A): H 7.717 7.717 7.503 0.214 RESID 95 (G): N 105.191 105.191 106.770 -1.579 RESID 95 (G): C 170.989 170.989 174.013 -3.024 RESID 95 (G): CA 44.292 44.292 45.544 -1.252 RESID 95 (G): H 8.240 8.240 8.393 -0.153 RESID 96 (L): N 123.649 123.649 120.755 2.894 RESID 96 (L): HA 4.108 4.108 4.373 -0.265 RESID 96 (L): C 173.988 173.988 176.299 -2.311 RESID 96 (L): CA 55.745 55.745 55.442 0.303 RESID 96 (L): CB 43.589 43.589 41.510 2.079 RESID 96 (L): H 8.738 8.738 7.441 1.297 RESID 97 (G): N 109.780 109.780 105.891 3.889 RESID 97 (G): C 169.167 169.167 172.480 -3.313 RESID 97 (G): CA 43.700 43.700 45.388 -1.688 RESID 97 (G): H 8.817 8.817 8.236 0.581 RESID 98 (V): N 118.981 118.981 115.186 3.795 RESID 98 (V): HA 4.758 4.758 5.022 -0.264 RESID 98 (V): C 171.337 171.337 174.585 -3.248 RESID 98 (V): CA 62.239 62.239 59.618 2.620 RESID 98 (V): CB 33.959 33.959 35.286 -1.327 RESID 98 (V): H 8.789 8.789 8.075 0.714 RESID 99 (W): N 127.030 127.030 125.863 1.167 RESID 99 (W): HA 5.021 5.021 5.177 -0.156 RESID 99 (W): C 173.710 173.710 175.873 -2.163 RESID 99 (W): CA 55.577 55.577 56.058 -0.481 RESID 99 (W): CB 30.688 30.688 29.650 1.038 RESID 99 (W): H 9.475 9.475 9.320 0.155 RESID 100 (A): N 124.398 124.398 128.240 -3.842 RESID 100 (A): HA 4.596 4.596 4.329 0.267 RESID 100 (A): C 177.712 177.712 177.128 0.584 RESID 100 (A): CA 53.541 53.541 52.801 0.740 RESID 100 (A): CB 19.977 19.977 19.101 0.876 RESID 100 (A): H 8.891 8.891 9.004 -0.113 RESID 101 (K): N 120.235 120.235 124.290 -4.055 RESID 101 (K): HA 4.503 4.503 4.288 0.215 RESID 101 (K): C 172.284 172.284 175.020 -2.736 RESID 101 (K): CA 56.091 56.091 56.285 -0.195 RESID 101 (K): CB 32.425 32.425 32.769 -0.344 RESID 101 (K): H 8.691 8.691 8.134 0.557 RESID 102 (R): N 116.561 116.561 116.361 0.200 RESID 102 (R): HA 4.602 4.602 4.454 0.148 RESID 102 (R): C 169.909 169.909 174.609 -4.700 RESID 102 (R): CA 53.700 53.700 54.303 -0.603 RESID 102 (R): CB 32.645 32.645 32.293 0.352 RESID 102 (R): H 7.701 7.701 7.436 0.265 RESID 103 (K): N 118.794 118.794 121.104 -2.310 RESID 103 (K): HA 4.626 4.626 4.462 0.164 RESID 103 (K): C 174.856 174.856 175.351 -0.495 RESID 103 (K): CA 56.208 56.208 55.452 0.756 RESID 103 (K): CB 33.104 33.104 31.267 1.837 RESID 103 (K): H 8.233 8.233 8.473 -0.240 RESID 104 (M): N 126.735 126.735 125.043 1.692 RESID 104 (M): HA 4.761 4.761 4.933 -0.172 RESID 104 (M): C 172.149 172.149 175.660 -3.511 RESID 104 (M): CA 53.856 53.856 56.176 -2.320 RESID 104 (M): CB 35.235 35.235 34.277 0.958 RESID 104 (M): H 9.428 9.428 8.291 1.137 RESID 105 (E): N 122.936 122.936 119.239 3.697 RESID 105 (E): HA 4.487 4.487 4.569 -0.082 RESID 105 (E): C 173.409 173.409 175.249 -1.840 RESID 105 (E): CA 54.831 54.831 54.993 -0.162 RESID 105 (E): CB 32.214 32.214 34.233 -2.018 RESID 105 (E): H 9.056 9.056 8.634 0.422 RESID 106 (A): N 122.378 122.378 123.883 -1.505 RESID 106 (A): HA 3.587 3.587 4.260 -0.673 RESID 106 (A): C 175.534 175.534 177.945 -2.411 RESID 106 (A): CA 53.751 53.751 53.521 0.230 RESID 106 (A): CB 17.499 17.499 17.766 -0.267 RESID 106 (A): H 8.491 8.491 8.741 -0.250 RESID 107 (G): N 111.815 111.815 113.201 -1.386 RESID 107 (G): C 172.387 172.387 174.493 -2.106 RESID 107 (G): CA 44.818 44.818 44.788 0.031 RESID 107 (G): H 8.969 8.969 8.628 0.341 RESID 108 (E): N 121.862 121.862 120.738 1.124 RESID 108 (E): HA 4.209 4.209 4.464 -0.255 RESID 108 (E): C 172.323 172.323 174.900 -2.577 RESID 108 (E): CA 59.041 59.041 55.728 3.313 RESID 108 (E): CB 30.801 30.801 30.748 0.052 RESID 108 (E): H 7.978 7.978 7.770 0.208 RESID 109 (R): N 120.380 120.380 119.985 0.395 RESID 109 (R): HA 5.452 5.452 5.479 -0.027 RESID 109 (R): C 172.971 172.971 174.921 -1.950 RESID 109 (R): CA 54.884 54.884 55.147 -0.263 RESID 109 (R): CB 34.180 34.180 33.156 1.024 RESID 109 (R): H 8.607 8.607 8.496 0.111 RESID 110 (L): N 122.879 122.879 123.173 -0.294 RESID 110 (L): HA 5.020 5.020 4.994 0.026 RESID 110 (L): C 172.972 172.972 176.610 -3.638 RESID 110 (L): CA 53.961 53.961 52.939 1.022 RESID 110 (L): CB 45.416 45.416 43.995 1.421 RESID 110 (L): H 9.389 9.389 9.141 0.248 RESID 111 (G): N 108.477 108.477 106.048 2.429 RESID 111 (G): C 168.520 168.520 171.594 -3.074 RESID 111 (G): CA 43.599 43.599 44.279 -0.680 RESID 111 (G): H 8.877 8.877 8.351 0.526 RESID 112 (P): HA 3.858 3.858 4.261 -0.403 RESID 112 (P): CA 62.473 62.473 62.030 0.443 RESID 112 (P): CB 35.305 35.305 31.981 3.324 RESID 113 (C): N 118.717 118.717 121.624 -2.907 RESID 113 (C): HA 4.290 4.290 4.065 0.225 RESID 113 (C): C 171.349 171.349 174.847 -3.498 RESID 113 (C): CA 58.331 58.331 60.803 -2.472 RESID 113 (C): CB 28.656 28.656 27.984 0.672 RESID 113 (C): H 8.701 8.701 7.790 0.911 RESID 114 (V): N 122.343 122.343 121.489 0.854 RESID 114 (V): HA 4.142 4.142 4.024 0.118 RESID 114 (V): CA 62.188 62.188 62.629 -0.441 RESID 114 (V): CB 32.921 32.921 29.586 3.335 RESID 114 (V): H 8.237 8.237 7.864 0.373 RESID 115 (V): N 123.058 123.058 119.754 3.304 RESID 115 (V): HA 4.139 4.139 4.376 -0.237 RESID 115 (V): C 172.743 172.743 175.387 -2.644 RESID 115 (V): CA 61.879 61.879 60.518 1.361 RESID 115 (V): CB 33.370 33.370 32.239 1.131 RESID 115 (V): H 8.049 8.049 7.475 0.574 RESID 116 (V): N 124.810 124.810 116.641 8.169 RESID 116 (V): HA 4.390 4.390 3.871 0.519 RESID 116 (V): C 171.398 171.398 174.392 -2.994 RESID 116 (V): CA 59.689 59.689 62.783 -3.094 RESID 116 (V): CB 33.203 33.203 30.549 2.654 RESID 116 (V): H 8.253 8.253 8.234 0.019 RESID 117 (P): HA 4.354 4.354 4.443 -0.089 RESID 117 (P): C 173.835 173.835 177.244 -3.409 RESID 117 (P): CA 62.992 62.992 64.110 -1.118 RESID 117 (P): CB 32.213 32.213 32.623 -0.410 RESID 118 (R): N 121.257 121.257 118.585 2.672 RESID 118 (R): HA 4.225 4.225 4.530 -0.305 RESID 118 (R): C 173.724 173.724 175.548 -1.824 RESID 118 (R): CA 56.202 56.202 54.362 1.840 RESID 118 (R): CB 31.270 31.270 31.568 -0.298 RESID 118 (R): H 8.287 8.287 8.176 0.111 RESID 119 (A): N 124.909 124.909 122.005 2.904 RESID 119 (A): HA 4.240 4.240 4.296 -0.056 RESID 119 (A): C 174.636 174.636 177.321 -2.685 RESID 119 (A): CA 52.548 52.548 51.684 0.865 RESID 119 (A): CB 19.435 19.435 19.271 0.164 RESID 119 (A): H 8.344 8.344 8.279 0.065 RESID 120 (A): N 123.145 123.145 125.406 -2.261 RESID 120 (A): HA 4.237 4.237 4.140 0.097 RESID 120 (A): C 174.814 174.814 177.332 -2.518 RESID 120 (A): CA 52.503 52.503 51.848 0.655 RESID 120 (A): CB 19.607 19.607 18.135 1.472 RESID 120 (A): H 8.144 8.144 8.500 -0.356 RESID 121 (A): N 122.898 122.898 125.977 -3.079 RESID 121 (A): HA 4.276 4.276 4.097 0.179 RESID 121 (A): C 174.877 174.877 177.749 -2.872 RESID 121 (A): CA 52.526 52.526 53.912 -1.386 RESID 121 (A): CB 19.652 19.652 19.174 0.478 RESID 121 (A): H 8.175 8.175 8.398 -0.223 RESID 122 (K): N 120.199 120.199 116.323 3.876 RESID 122 (K): HA 4.288 4.288 4.508 -0.220 RESID 122 (K): C 174.079 174.079 176.206 -2.127 RESID 122 (K): CA 56.340 56.340 54.387 1.953 RESID 122 (K): CB 33.465 33.465 33.620 -0.155 RESID 122 (K): H 8.270 8.270 7.372 0.898 RESID 123 (E): N 121.574 121.574 119.463 2.111 RESID 123 (E): HA 4.149 4.149 4.280 -0.132 RESID 123 (E): C 174.001 174.001 177.141 -3.140 RESID 123 (E): CA 57.163 57.163 58.464 -1.301 RESID 123 (E): CB 30.195 30.195 30.380 -0.184 RESID 123 (E): H 8.510 8.510 8.648 -0.138 RESID 124 (T): N 112.720 112.720 110.550 2.170 RESID 124 (T): HA 4.237 4.237 4.441 -0.204 RESID 124 (T): C 171.486 171.486 174.455 -2.969 RESID 124 (T): CA 61.710 61.710 62.083 -0.373 RESID 124 (T): CB 69.961 69.961 69.525 0.436 RESID 124 (T): H 7.874 7.874 7.702 0.172 RESID 125 (D): N 122.220 122.220 120.919 1.301 RESID 125 (D): HA 4.531 4.531 4.409 0.122 RESID 125 (D): C 173.272 173.272 175.793 -2.521 RESID 125 (D): CA 54.486 54.486 57.508 -3.022 RESID 125 (D): CB 41.310 41.310 41.378 -0.068 RESID 125 (D): H 8.138 8.138 8.318 -0.180 RESID 126 (F): N 120.262 120.262 109.927 10.335 RESID 126 (F): HA 4.494 4.494 4.948 -0.454 RESID 126 (F): C 173.581 173.581 173.918 -0.337 RESID 126 (F): CA 58.198 58.198 56.551 1.647 RESID 126 (F): CB 39.511 39.511 41.276 -1.765 RESID 126 (F): H 8.129 8.129 7.443 0.686 RESID 127 (G): N 110.244 110.244 107.120 3.124 RESID 127 (G): C 171.544 171.544 174.793 -3.249 RESID 127 (G): CA 45.653 45.653 46.245 -0.592 RESID 127 (G): H 8.274 8.274 8.519 -0.245 RESID 128 (W): N 120.677 120.677 121.865 -1.188 RESID 128 (W): HA 4.583 4.583 4.481 0.102 RESID 128 (W): C 173.767 173.767 175.621 -1.854 RESID 128 (W): CA 57.759 57.759 59.816 -2.057 RESID 128 (W): CB 29.746 29.746 28.692 1.054 RESID 128 (W): H 7.854 7.854 9.090 -1.236 RESID 129 (E): N 121.560 121.560 115.171 6.389 RESID 129 (E): HA 4.104 4.104 4.200 -0.096 RESID 129 (E): C 173.635 173.635 178.036 -4.401 RESID 129 (E): CA 57.240 57.240 56.189 1.051 RESID 129 (E): CB 30.324 30.324 29.244 1.080 RESID 129 (E): H 8.399 8.399 7.147 1.252 RESID 130 (Q): N 120.507 120.507 117.376 3.131 RESID 130 (Q): HA 4.217 4.217 4.438 -0.221 RESID 130 (Q): C 173.104 173.104 176.493 -3.389 RESID 130 (Q): CA 56.195 56.195 56.845 -0.650 RESID 130 (Q): CB 29.658 29.658 30.191 -0.533 RESID 130 (Q): H 8.117 8.117 7.544 0.573 RESID 131 (I): N 121.917 121.917 116.091 5.826 RESID 131 (I): HA 4.127 4.127 4.229 -0.102 RESID 131 (I): C 173.479 173.479 174.555 -1.076 RESID 131 (I): CA 61.418 61.418 59.812 1.606 RESID 131 (I): CB 38.753 38.753 39.267 -0.514 RESID 131 (I): H 8.043 8.043 8.501 -0.458 RESID 132 (L): N 125.652 125.652 118.527 7.125 RESID 132 (L): HA 4.435 4.435 5.012 -0.577 RESID 132 (L): C 174.619 174.619 175.841 -1.222 RESID 132 (L): CA 55.161 55.161 53.958 1.203 RESID 132 (L): CB 42.404 42.404 45.735 -3.331 RESID 132 (L): H 8.266 8.266 7.923 0.343 RESID 133 (T): N 114.237 114.237 111.374 2.863 RESID 133 (T): HA 4.231 4.231 4.400 -0.169 RESID 133 (T): C 171.483 171.483 173.904 -2.421 RESID 133 (T): CA 61.850 61.850 62.717 -0.867 RESID 133 (T): CB 70.011 70.011 68.952 1.059 RESID 133 (T): H 8.031 8.031 8.545 -0.514 RESID 134 (D): N 122.360 122.360 121.346 1.014 RESID 134 (D): HA 4.616 4.616 4.383 0.233 RESID 134 (D): C 173.418 173.418 175.703 -2.285 RESID 134 (D): CA 54.601 54.601 53.922 0.679 RESID 134 (D): CB 41.288 41.288 40.848 0.440 RESID 134 (D): H 8.288 8.288 8.050 0.238 RESID 135 (V): N 119.071 119.071 118.086 0.985 RESID 135 (V): HA 4.105 4.105 3.731 0.374 RESID 135 (V): C 173.372 173.372 174.618 -1.246 RESID 135 (V): CA 62.340 62.340 63.120 -0.780 RESID 135 (V): CB 33.053 33.053 29.835 3.218 RESID 135 (V): H 7.934 7.934 8.059 -0.125 RESID 136 (E): N 124.266 124.266 120.200 4.066 RESID 136 (E): HA 4.293 4.293 4.498 -0.205 RESID 136 (E): C 173.594 173.594 176.403 -2.809 RESID 136 (E): CA 56.651 56.651 54.876 1.775 RESID 136 (E): CB 30.613 30.613 30.935 -0.322 RESID 136 (E): H 8.385 8.385 7.749 0.636 RESID 137 (V): N 121.477 121.477 119.325 2.152 RESID 137 (V): HA 4.126 4.126 4.101 0.025 RESID 137 (V): C 173.356 173.356 175.938 -2.582 RESID 137 (V): CA 62.187 62.187 63.880 -1.693 RESID 137 (V): CB 33.140 33.140 32.111 1.029 RESID 137 (V): H 8.139 8.139 8.027 0.112 RESID 138 (S): N 120.905 120.905 117.446 3.459 RESID 138 (S): HA 4.342 4.342 4.790 -0.448 RESID 138 (S): C 170.251 170.251 173.139 -2.888 RESID 138 (S): CA 56.286 56.286 56.219 0.067 RESID 138 (S): CB 63.474 63.474 63.990 -0.516 RESID 138 (S): H 8.429 8.429 7.952 0.477 RESID 139 (P): HA 4.410 4.410 4.567 -0.157 RESID 139 (P): C 174.425 174.425 176.308 -1.883 RESID 139 (P): CA 63.588 63.588 62.786 0.802 RESID 139 (P): CB 32.235 32.235 32.458 -0.223 RESID 140 (Q): N 120.148 120.148 122.851 -2.703 RESID 140 (Q): HA 4.269 4.269 4.372 -0.103 RESID 140 (Q): C 173.522 173.522 175.817 -2.295 RESID 140 (Q): CA 56.195 56.195 55.019 1.176 RESID 140 (Q): CB 29.695 29.695 29.706 -0.011 RESID 140 (Q): H 8.407 8.407 8.055 0.352 RESID 141 (E): N 121.906 121.906 118.298 3.608 RESID 141 (E): HA 4.255 4.255 3.918 0.337 RESID 141 (E): C 174.411 174.411 175.808 -1.397 RESID 141 (E): CA 57.066 57.066 57.360 -0.294 RESID 141 (E): CB 30.239 30.239 29.455 0.784 RESID 141 (E): H 8.372 8.372 8.582 -0.210 RESID 142 (G): N 109.893 109.893 107.146 2.747 RESID 142 (G): C 171.415 171.415 173.222 -1.807 RESID 142 (G): CA 45.483 45.483 44.568 0.915 RESID 142 (G): H 8.439 8.439 8.673 -0.234 RESID 143 (C): N 118.750 118.750 120.287 -1.537 RESID 143 (C): HA 4.523 4.523 4.739 -0.216 RESID 143 (C): C 172.064 172.064 174.272 -2.208 RESID 143 (C): CA 58.616 58.616 57.440 1.176 RESID 143 (C): CB 28.303 28.303 29.568 -1.265 RESID 143 (C): H 8.129 8.129 7.907 0.222 RESID 144 (I): N 123.351 123.351 117.490 5.861 RESID 144 (I): HA 4.242 4.242 4.467 -0.225 RESID 144 (I): C 173.736 173.736 175.423 -1.687 RESID 144 (I): CA 61.464 61.464 59.810 1.654 RESID 144 (I): CB 38.870 38.870 40.355 -1.484 RESID 144 (I): H 8.283 8.283 8.489 -0.206 RESID 145 (T): N 119.093 119.093 121.248 -2.155 RESID 145 (T): HA 4.311 4.311 4.446 -0.135 RESID 145 (T): C 171.494 171.494 174.131 -2.637 RESID 145 (T): CA 62.220 62.220 62.373 -0.153 RESID 145 (T): CB 69.808 69.808 67.803 2.005 RESID 145 (T): H 8.223 8.223 8.576 -0.353 RESID 146 (K): N 124.629 124.629 121.704 2.925 RESID 146 (K): HA 4.374 4.374 4.450 -0.076 RESID 146 (K): C 173.611 173.611 176.621 -3.010 RESID 146 (K): CA 56.308 56.308 56.782 -0.474 RESID 146 (K): CB 33.454 33.454 33.591 -0.137 RESID 146 (K): H 8.297 8.297 7.989 0.308 RESID 147 (I): N 122.693 122.693 120.845 1.848 RESID 147 (I): HA 4.176 4.176 4.070 0.106 RESID 147 (I): C 173.623 173.623 175.548 -1.925 RESID 147 (I): CA 61.363 61.363 61.772 -0.409 RESID 147 (I): CB 38.938 38.938 37.956 0.982 RESID 147 (I): H 8.246 8.246 7.982 0.264 RESID 148 (S): N 119.456 119.456 119.839 -0.383 RESID 148 (S): HA 4.436 4.436 4.664 -0.228 RESID 148 (S): C 171.932 171.932 173.604 -1.672 RESID 148 (S): CA 58.526 58.526 57.524 1.002 RESID 148 (S): CB 64.030 64.030 65.686 -1.656 RESID 148 (S): H 8.302 8.302 8.471 -0.169 RESID 149 (E): N 123.074 123.074 122.543 0.531 RESID 149 (E): HA 4.266 4.266 4.615 -0.349 RESID 149 (E): C 173.430 173.430 175.547 -2.117 RESID 149 (E): CA 56.990 56.990 55.356 1.634 RESID 149 (E): CB 30.644 30.644 30.614 0.030 RESID 149 (E): H 8.458 8.458 8.591 -0.133 RESID 150 (D): N 120.974 120.974 123.814 -2.840 RESID 150 (D): HA 4.594 4.594 4.727 -0.133 RESID 150 (D): C 173.710 173.710 176.397 -2.687 RESID 150 (D): CA 54.358 54.358 53.721 0.637 RESID 150 (D): CB 41.292 41.292 42.229 -0.937 RESID 150 (D): H 8.335 8.335 8.331 0.004 RESID 151 (L): N 123.113 123.113 116.494 6.619 RESID 151 (L): HA 4.282 4.282 4.442 -0.160 RESID 151 (L): C 175.545 175.545 176.712 -1.167 RESID 151 (L): CA 55.707 55.707 55.516 0.191 RESID 151 (L): CB 42.160 42.160 42.594 -0.434 RESID 151 (L): H 8.232 8.232 8.057 0.175 RESID 152 (G): N 109.218 109.218 104.744 4.474 RESID 152 (G): C 171.965 171.965 173.892 -1.927 RESID 152 (G): CA 45.758 45.758 45.657 0.101 RESID 152 (G): H 8.459 8.459 8.658 -0.199 RESID 153 (S): N 115.453 115.453 113.442 2.011 RESID 153 (S): HA 4.400 4.400 4.733 -0.333 RESID 153 (S): C 172.166 172.166 173.493 -1.327 RESID 153 (S): CA 58.773 58.773 58.572 0.201 RESID 153 (S): CB 64.029 64.029 63.930 0.099 RESID 153 (S): H 8.101 8.101 8.140 -0.039 RESID 154 (E): N 122.670 122.670 119.859 2.811 RESID 154 (E): HA 4.238 4.238 4.572 -0.334 RESID 154 (E): C 173.872 173.872 175.605 -1.733 RESID 154 (E): CA 57.202 57.202 55.399 1.803 RESID 154 (E): CB 30.209 30.209 30.828 -0.619 RESID 154 (E): H 8.544 8.544 7.924 0.620 RESID 155 (K): N 121.098 121.098 119.546 1.552 RESID 155 (K): HA 4.217 4.217 4.490 -0.273 RESID 155 (K): C 173.533 173.533 175.862 -2.329 RESID 155 (K): CA 56.645 56.645 55.230 1.415 RESID 155 (K): CB 33.184 33.184 31.657 1.527 RESID 155 (K): H 8.129 8.129 8.492 -0.363 RESID 156 (F): N 120.374 120.374 119.796 0.578 RESID 156 (F): HA 4.639 4.639 4.264 0.375 RESID 156 (F): C 172.778 172.778 175.628 -2.850 RESID 156 (F): CA 57.750 57.750 60.199 -2.449 RESID 156 (F): CB 39.923 39.923 39.251 0.672 RESID 156 (F): H 8.115 8.115 8.269 -0.154 RESID 157 (C): N 121.137 121.137 116.132 5.005 RESID 157 (C): HA 4.517 4.517 4.426 0.091 RESID 157 (C): C 171.695 171.695 174.622 -2.927 RESID 157 (C): CA 58.322 58.322 58.751 -0.429 RESID 157 (C): CB 28.452 28.452 26.249 2.203 RESID 157 (C): H 8.217 8.217 8.100 0.117 RESID 158 (V): N 122.426 122.426 121.927 0.499 RESID 158 (V): HA 4.066 4.066 3.900 0.166 RESID 158 (V): C 173.053 173.053 176.095 -3.042 RESID 158 (V): CA 62.512 62.512 64.567 -2.055 RESID 158 (V): CB 33.068 33.068 32.124 0.944 RESID 158 (V): H 8.245 8.245 8.676 -0.431 RESID 159 (D): N 123.630 123.630 116.391 7.239 RESID 159 (D): HA 4.585 4.585 4.749 -0.164 RESID 159 (D): C 173.728 173.728 175.315 -1.587 RESID 159 (D): CA 54.344 54.344 54.701 -0.357 RESID 159 (D): CB 41.618 41.618 43.751 -2.132 RESID 159 (D): H 8.302 8.302 8.138 0.164 RESID 160 (A): N 125.219 125.219 119.515 5.704 RESID 160 (A): HA 4.213 4.213 4.625 -0.412 RESID 160 (A): C 175.395 175.395 176.665 -1.270 RESID 160 (A): CA 53.357 53.357 53.561 -0.204 RESID 160 (A): CB 19.170 19.170 19.774 -0.605 RESID 160 (A): H 8.337 8.337 8.021 0.316 RESID 161 (N): N 116.445 116.445 117.895 -1.450 RESID 161 (N): HA 4.653 4.653 5.094 -0.441 RESID 161 (N): C 173.038 173.038 176.188 -3.150 RESID 161 (N): CA 53.804 53.804 52.386 1.418 RESID 161 (N): CB 38.993 38.993 36.702 2.291 RESID 161 (N): H 8.413 8.413 8.699 -0.286 RESID 162 (Q): N 119.852 119.852 116.214 3.638 RESID 162 (Q): HA 4.283 4.283 4.189 0.094 RESID 162 (Q): C 173.449 173.449 175.268 -1.819 RESID 162 (Q): CA 56.338 56.338 57.989 -1.651 RESID 162 (Q): CB 29.469 29.469 29.298 0.171 RESID 162 (Q): H 8.093 8.093 7.580 0.513 RESID 163 (A): N 124.311 124.311 118.713 5.598 RESID 163 (A): HA 4.294 4.294 4.899 -0.605 RESID 163 (A): C 175.716 175.716 176.631 -0.915 RESID 163 (A): CA 53.327 53.327 51.543 1.784 RESID 163 (A): CB 19.322 19.322 21.375 -2.053 RESID 163 (A): H 8.287 8.287 7.502 0.785 RESID 164 (G): N 107.761 107.761 108.378 -0.617 RESID 164 (G): C 171.927 171.927 175.326 -3.399 RESID 164 (G): CA 45.689 45.689 46.070 -0.381 RESID 164 (G): H 8.357 8.357 9.538 -1.181 RESID 165 (A): N 123.681 123.681 122.706 0.975 RESID 165 (A): HA 4.290 4.290 3.834 0.456 RESID 165 (A): C 175.624 175.624 177.649 -2.025 RESID 165 (A): CA 53.518 53.518 54.192 -0.674 RESID 165 (A): CB 19.295 19.295 17.837 1.458 RESID 165 (A): H 8.203 8.203 8.470 -0.267 RESID 166 (G): N 106.409 106.409 104.822 1.587 RESID 166 (G): C 172.334 172.334 175.607 -3.273 RESID 166 (G): CA 45.586 45.586 46.527 -0.941 RESID 166 (G): H 8.459 8.459 8.619 -0.160 RESID 167 (S): N 116.445 116.445 117.700 -1.255 RESID 167 (S): HA 4.280 4.280 4.223 0.057 RESID 167 (S): C 172.937 172.937 175.774 -2.837 RESID 167 (S): CA 60.394 60.394 61.464 -1.070 RESID 167 (S): CB 63.792 63.792 62.908 0.884 RESID 167 (S): H 8.067 8.067 8.618 -0.551 RESID 168 (W): N 121.206 121.206 118.970 2.236 RESID 168 (W): HA 4.290 4.290 4.429 -0.139 RESID 168 (W): C 173.360 173.360 177.725 -4.365 RESID 168 (W): CA 58.193 58.193 57.446 0.747 RESID 168 (W): CB 27.867 27.867 28.313 -0.446 RESID 168 (W): H 8.188 8.188 8.649 -0.461 RESID 169 (L): N 119.610 119.610 120.750 -1.140 RESID 169 (L): HA 3.184 3.184 3.745 -0.561 RESID 169 (L): C 176.140 176.140 178.019 -1.879 RESID 169 (L): CA 57.390 57.390 56.699 0.691 RESID 169 (L): CB 41.436 41.436 40.797 0.638 RESID 169 (L): H 6.611 6.611 6.934 -0.323 RESID 170 (K): N 116.702 116.702 115.960 0.742 RESID 170 (K): HA 3.988 3.988 4.125 -0.137 RESID 170 (K): C 173.714 173.714 176.603 -2.889 RESID 170 (K): CA 57.649 57.649 56.975 0.674 RESID 170 (K): CB 31.578 31.578 31.230 0.348 RESID 170 (K): H 7.538 7.538 8.108 -0.570 RESID 171 (Y): N 118.331 118.331 116.738 1.593 RESID 171 (Y): HA 4.151 4.151 4.385 -0.234 RESID 171 (Y): C 171.181 171.181 175.599 -4.418 RESID 171 (Y): CA 59.410 59.410 59.312 0.098 RESID 171 (Y): CB 38.753 38.753 39.661 -0.908 RESID 171 (Y): H 7.541 7.541 7.378 0.163 RESID 172 (I): N 117.899 117.899 121.185 -3.286 RESID 172 (I): HA 3.853 3.853 4.075 -0.222 RESID 172 (I): C 174.361 174.361 175.193 -0.832 RESID 172 (I): CA 63.362 63.362 61.914 1.448 RESID 172 (I): CB 37.455 37.455 36.470 0.985 RESID 172 (I): H 6.845 6.845 7.177 -0.332 RESID 173 (R): N 130.233 130.233 127.026 3.207 RESID 173 (R): HA 4.298 4.298 4.686 -0.388 RESID 173 (R): H 9.231 9.231 7.503 1.728 RESID 174 (V): N 118.466 118.466 120.388 -1.922 RESID 174 (V): HA 4.353 4.353 3.916 0.437 RESID 174 (V): C 173.392 173.392 176.188 -2.796 RESID 174 (V): CA 60.996 60.996 62.805 -1.809 RESID 174 (V): CB 32.766 32.766 32.716 0.050 RESID 174 (V): H 7.786 7.786 8.355 -0.569 RESID 175 (A): N 127.025 127.025 127.453 -0.428 RESID 175 (A): HA 4.157 4.157 4.282 -0.125 RESID 175 (A): C 174.953 174.953 177.949 -2.996 RESID 175 (A): CA 51.798 51.798 52.435 -0.637 RESID 175 (A): CB 20.074 20.074 19.647 0.427 RESID 175 (A): H 8.472 8.472 8.383 0.089 RESID 176 (C): N 119.623 119.623 118.569 1.054 RESID 176 (C): HA 4.415 4.415 4.396 0.019 RESID 176 (C): C 172.459 172.459 174.691 -2.232 RESID 176 (C): CA 60.590 60.590 59.627 0.964 RESID 176 (C): CB 28.088 28.088 26.738 1.350 RESID 176 (C): H 9.365 9.365 8.870 0.495 RESID 177 (S): N 113.602 113.602 114.636 -1.034 RESID 177 (S): HA 4.589 4.589 4.749 -0.160 RESID 177 (S): C 171.947 171.947 173.911 -1.964 RESID 177 (S): CA 56.587 56.587 56.978 -0.391 RESID 177 (S): CB 65.483 65.483 66.446 -0.963 RESID 177 (S): H 8.067 8.067 7.472 0.595 RESID 178 (C): HA 3.963 3.963 4.239 -0.276 RESID 178 (C): CA 60.671 60.671 59.618 1.053 RESID 178 (C): CB 27.058 27.058 28.208 -1.150 RESID 178 (C): H 8.728 8.728 8.664 0.064 RESID 179 (D): N 120.127 120.127 118.845 1.282 RESID 179 (D): HA 4.386 4.386 4.444 -0.058 RESID 179 (D): CA 56.665 56.665 55.705 0.960 RESID 179 (D): CB 40.846 40.846 40.537 0.309 RESID 179 (D): H 8.083 8.083 8.096 -0.013 RESID 180 (D): N 115.812 115.812 118.905 -3.093 RESID 180 (D): HA 4.592 4.592 4.656 -0.064 RESID 180 (D): C 172.912 172.912 175.081 -2.169 RESID 180 (D): CA 53.916 53.916 53.697 0.219 RESID 180 (D): CB 41.785 41.785 41.898 -0.113 RESID 180 (D): H 7.563 7.563 7.609 -0.046 RESID 181 (Q): N 118.433 118.433 119.269 -0.836 RESID 181 (Q): HA 3.784 3.784 4.235 -0.451 RESID 181 (Q): C 172.582 172.582 174.569 -1.987 RESID 181 (Q): CA 56.333 56.333 56.457 -0.124 RESID 181 (Q): CB 28.935 28.935 29.066 -0.131 RESID 181 (Q): H 7.008 7.008 7.438 -0.430 RESID 182 (N): N 118.522 118.522 121.141 -2.619 RESID 182 (N): HA 4.615 4.615 4.711 -0.096 RESID 182 (N): CA 53.392 53.392 52.315 1.077 RESID 182 (N): CB 39.505 39.505 38.747 0.758 RESID 182 (N): H 8.833 8.833 8.361 0.472 RESID 183 (L): N 119.730 119.730 118.087 1.643 RESID 183 (L): HA 5.054 5.054 5.087 -0.033 RESID 183 (L): CA 53.692 53.692 53.526 0.166 RESID 183 (L): CB 47.653 47.653 43.980 3.673 RESID 183 (L): H 8.068 8.068 7.559 0.509 RESID 184 (T): N 115.683 115.683 115.867 -0.184 RESID 184 (T): HA 4.431 4.431 4.951 -0.520 RESID 184 (T): C 170.257 170.257 172.342 -2.085 RESID 184 (T): CA 59.674 59.674 60.764 -1.090 RESID 184 (T): CB 71.541 71.541 71.793 -0.252 RESID 184 (T): H 9.113 9.113 8.312 0.801 RESID 185 (M): N 123.282 123.282 123.752 -0.470 RESID 185 (M): HA 5.156 5.156 4.851 0.305 RESID 185 (M): C 172.619 172.619 173.809 -1.190 RESID 185 (M): CA 55.632 55.632 54.604 1.028 RESID 185 (M): CB 35.096 35.096 36.994 -1.898 RESID 185 (M): H 8.449 8.449 8.515 -0.066 RESID 186 (C): N 120.292 120.292 121.675 -1.383 RESID 186 (C): HA 4.925 4.925 4.807 0.118 RESID 186 (C): C 168.950 168.950 172.588 -3.638 RESID 186 (C): CA 56.433 56.433 57.561 -1.128 RESID 186 (C): CB 31.289 31.289 31.169 0.120 RESID 186 (C): H 9.194 9.194 9.078 0.116 RESID 187 (Q): N 122.693 122.693 127.064 -4.371 RESID 187 (Q): HA 5.298 5.298 5.054 0.244 RESID 187 (Q): C 172.800 172.800 174.774 -1.974 RESID 187 (Q): CA 54.869 54.869 55.013 -0.144 RESID 187 (Q): CB 31.012 31.012 30.069 0.943 RESID 187 (Q): H 8.701 8.701 8.832 -0.131 RESID 188 (I): N 126.644 126.644 127.149 -0.505 RESID 188 (I): HA 4.259 4.259 4.359 -0.100 RESID 188 (I): C 173.465 173.465 176.284 -2.819 RESID 188 (I): CA 61.016 61.016 58.670 2.346 RESID 188 (I): CB 40.103 40.103 37.861 2.243 RESID 188 (I): H 9.013 9.013 8.998 0.015 RESID 189 (S): N 124.370 124.370 124.120 0.250 RESID 189 (S): HA 3.955 3.955 4.042 -0.087 RESID 189 (S): CA 59.616 59.616 59.712 -0.096 RESID 189 (S): CB 61.866 61.866 62.574 -0.708 RESID 189 (S): H 9.346 9.346 9.405 -0.059 RESID 190 (E): N 115.111 115.111 114.202 0.909 RESID 190 (E): HA 3.982 3.982 3.975 0.007 RESID 190 (E): C 172.624 172.624 175.271 -2.647 RESID 190 (E): CA 57.580 57.580 58.184 -0.604 RESID 190 (E): CB 28.437 28.437 28.862 -0.425 RESID 190 (E): H 8.668 8.668 8.823 -0.155 RESID 191 (Q): N 118.304 118.304 118.164 0.140 RESID 191 (Q): HA 4.642 4.642 4.468 0.174 RESID 191 (Q): C 171.399 171.399 174.583 -3.184 RESID 191 (Q): CA 54.788 54.788 54.461 0.327 RESID 191 (Q): CB 32.559 32.559 31.192 1.367 RESID 191 (Q): H 7.982 7.982 7.899 0.083 RESID 192 (I): N 121.711 121.711 123.345 -1.634 RESID 192 (I): HA 4.690 4.690 3.974 0.716 RESID 192 (I): C 172.023 172.023 174.783 -2.760 RESID 192 (I): CA 59.866 59.866 60.660 -0.794 RESID 192 (I): CB 38.634 38.634 36.490 2.144 RESID 192 (I): H 8.600 8.600 8.372 0.228 RESID 193 (Y): N 123.373 123.373 127.448 -4.075 RESID 193 (Y): HA 4.842 4.842 4.824 0.018 RESID 193 (Y): C 172.382 172.382 174.723 -2.341 RESID 193 (Y): CA 56.652 56.652 56.355 0.297 RESID 193 (Y): CB 42.325 42.325 42.966 -0.641 RESID 193 (Y): H 8.824 8.824 8.768 0.056 RESID 194 (Y): N 117.887 117.887 122.463 -4.576 RESID 194 (Y): HA 5.531 5.531 4.805 0.726 RESID 194 (Y): C 172.598 172.598 174.904 -2.306 RESID 194 (Y): CA 55.513 55.513 55.529 -0.016 RESID 194 (Y): CB 40.378 40.378 39.494 0.884 RESID 194 (Y): H 9.007 9.007 8.622 0.385 RESID 195 (K): N 123.103 123.103 123.731 -0.628 RESID 195 (K): HA 5.191 5.191 5.359 -0.168 RESID 195 (K): C 172.668 172.668 174.694 -2.026 RESID 195 (K): CA 54.606 54.606 53.513 1.093 RESID 195 (K): CB 36.390 36.390 36.528 -0.138 RESID 195 (K): H 9.183 9.183 7.934 1.249 RESID 196 (V): N 127.455 127.455 121.546 5.909 RESID 196 (V): HA 4.463 4.463 4.347 0.116 RESID 196 (V): C 176.096 176.096 177.239 -1.143 RESID 196 (V): CA 63.280 63.280 60.765 2.515 RESID 196 (V): CB 32.058 32.058 33.234 -1.177 RESID 196 (V): H 9.069 9.069 7.806 1.263 RESID 197 (I): N 122.707 122.707 121.221 1.486 RESID 197 (I): HA 4.559 4.559 4.184 0.375 RESID 197 (I): C 172.052 172.052 175.838 -3.786 RESID 197 (I): CA 61.542 61.542 61.716 -0.174 RESID 197 (I): CB 39.597 39.597 38.410 1.187 RESID 197 (I): H 8.640 8.640 8.587 0.053 RESID 198 (K): N 121.505 121.505 116.702 4.803 RESID 198 (K): HA 4.540 4.540 4.467 0.073 RESID 198 (K): C 169.146 169.146 174.353 -5.207 RESID 198 (K): CA 54.808 54.808 53.915 0.893 RESID 198 (K): CB 35.295 35.295 33.996 1.299 RESID 198 (K): H 7.667 7.667 7.460 0.207 RESID 199 (D): N 118.530 118.530 120.500 -1.970 RESID 199 (D): HA 4.624 4.624 4.431 0.193 RESID 199 (D): C 173.737 173.737 175.960 -2.223 RESID 199 (D): CA 55.834 55.834 54.941 0.893 RESID 199 (D): CB 40.823 40.823 40.885 -0.062 RESID 199 (D): H 8.183 8.183 8.370 -0.187 RESID 200 (I): N 124.517 124.517 124.244 0.273 RESID 200 (I): HA 4.196 4.196 4.350 -0.154 RESID 200 (I): C 172.934 172.934 174.717 -1.783 RESID 200 (I): CA 61.457 61.457 59.824 1.633 RESID 200 (I): CB 41.101 41.101 40.847 0.254 RESID 200 (I): H 8.867 8.867 7.861 1.006 RESID 201 (E): N 126.092 126.092 128.044 -1.952 RESID 201 (E): HA 4.531 4.531 4.558 -0.027 RESID 201 (E): C 170.707 170.707 174.777 -4.070 RESID 201 (E): CA 53.819 53.819 54.146 -0.327 RESID 201 (E): CB 29.076 29.076 29.380 -0.304 RESID 201 (E): H 8.614 8.614 8.624 -0.010 RESID 202 (P): HA 3.721 3.721 4.088 -0.367 RESID 202 (P): C 175.467 175.467 177.053 -1.586 RESID 202 (P): CA 63.251 63.251 64.066 -0.815 RESID 202 (P): CB 30.901 30.901 31.890 -0.989 RESID 203 (G): N 110.177 110.177 109.727 0.450 RESID 203 (G): C 171.585 171.585 172.945 -1.360 RESID 203 (G): CA 45.220 45.220 45.129 0.091 RESID 203 (G): H 8.901 8.901 8.427 0.474 RESID 204 (E): N 119.732 119.732 120.363 -0.631 RESID 204 (E): HA 4.855 4.855 4.771 0.084 RESID 204 (E): C 172.035 172.035 174.414 -2.379 RESID 204 (E): CA 55.747 55.747 54.427 1.320 RESID 204 (E): CB 31.856 31.856 32.395 -0.539 RESID 204 (E): H 7.792 7.792 7.551 0.241 RESID 205 (E): N 124.742 124.742 126.381 -1.639 RESID 205 (E): HA 3.550 3.550 4.796 -1.246 RESID 205 (E): C 173.941 173.941 174.685 -0.744 RESID 205 (E): CA 56.032 56.032 55.016 1.016 RESID 205 (E): CB 28.944 28.944 31.293 -2.349 RESID 205 (E): H 7.828 7.828 8.968 -1.140 RESID 206 (L): N 130.316 130.316 126.001 4.315 RESID 206 (L): HA 4.338 4.338 4.664 -0.326 RESID 206 (L): C 171.987 171.987 174.672 -2.685 RESID 206 (L): CA 56.335 56.335 53.227 3.107 RESID 206 (L): CB 41.774 41.774 42.835 -1.061 RESID 206 (L): H 8.901 8.901 8.601 0.300 RESID 207 (L): N 124.376 124.376 123.818 0.558 RESID 207 (L): HA 5.718 5.718 4.704 1.014 RESID 207 (L): CA 53.666 53.666 53.611 0.055 RESID 207 (L): CB 48.044 48.044 43.084 4.960 RESID 207 (L): H 9.386 9.386 8.153 1.233 RESID 208 (V): N 122.377 122.377 121.617 0.760 RESID 208 (V): HA 4.922 4.922 4.136 0.786 RESID 208 (V): C 173.067 173.067 174.289 -1.222 RESID 208 (V): CA 58.885 58.885 59.138 -0.253 RESID 208 (V): CB 35.485 35.485 36.032 -0.547 RESID 208 (V): H 8.586 8.586 7.902 0.684 RESID 209 (H): N 121.738 121.738 122.922 -1.184 RESID 209 (H): HA 4.669 4.669 4.526 0.143 RESID 209 (H): CA 57.335 57.335 55.479 1.856 RESID 209 (H): CB 33.049 33.049 27.926 5.123 RESID 209 (H): H 7.493 7.493 8.625 -1.132 RESID 210 (V): N 122.649 122.649 122.793 -0.144 RESID 210 (V): HA 4.126 4.126 4.313 -0.187 RESID 210 (V): CA 61.717 61.717 59.304 2.413 RESID 210 (V): CB 33.667 33.667 36.032 -2.365 RESID 210 (V): H 7.818 7.818 8.261 -0.443 RESID 211 (K): N 125.347 125.347 122.936 2.411 RESID 211 (K): HA 4.203 4.203 4.096 0.107 RESID 211 (K): C 173.651 173.651 175.865 -2.214 RESID 211 (K): CA 56.847 56.847 57.568 -0.721 RESID 211 (K): CB 33.181 33.181 32.586 0.595 RESID 211 (K): H 8.472 8.472 8.392 0.080 RESID 212 (E): N 122.227 122.227 117.410 4.817 RESID 212 (E): HA 4.219 4.219 4.020 0.199 RESID 212 (E): C 174.153 174.153 175.407 -1.254 RESID 212 (E): CA 57.040 57.040 57.474 -0.434 RESID 212 (E): CB 30.321 30.321 27.812 2.509 RESID 212 (E): H 8.540 8.540 8.960 -0.420 RESID 213 (G): N 109.660 109.660 104.588 5.072 RESID 213 (G): C 170.776 170.776 172.854 -2.078 RESID 213 (G): CA 45.483 45.483 45.631 -0.148 RESID 213 (G): H 8.331 8.331 8.105 0.226 RESID 214 (V): N 118.747 118.747 119.980 -1.233 RESID 214 (V): HA 4.034 4.034 4.523 -0.489 RESID 214 (V): C 172.551 172.551 173.469 -0.918 RESID 214 (V): CA 62.180 62.180 62.981 -0.801 RESID 214 (V): CB 33.058 33.058 32.714 0.344 RESID 214 (V): H 7.622 7.622 7.802 -0.180 RESID 215 (Y): N 124.188 124.188 116.993 7.195 RESID 215 (Y): HA 4.841 4.841 4.819 0.022 RESID 215 (Y): C 171.523 171.523 174.246 -2.723 RESID 215 (Y): CA 55.538 55.538 60.120 -4.582 RESID 215 (Y): CB 38.556 38.556 37.069 1.487 RESID 215 (Y): H 8.234 8.234 8.318 -0.084 RESID 216 (P): HA 4.396 4.396 4.261 0.135 RESID 216 (P): C 173.693 173.693 177.722 -4.029 RESID 216 (P): CA 63.337 63.337 65.611 -2.274 RESID 216 (P): CB 32.156 32.156 31.293 0.863 RESID 217 (L): N 121.790 121.790 113.510 8.280 RESID 217 (L): HA 4.269 4.269 4.807 -0.538 RESID 217 (L): C 175.250 175.250 176.524 -1.274 RESID 217 (L): CA 55.794 55.794 54.779 1.015 RESID 217 (L): CB 42.285 42.285 42.325 -0.040 RESID 217 (L): H 8.181 8.181 8.029 0.152 RESID 218 (G): N 109.749 109.749 109.079 0.670 RESID 218 (G): C 171.426 171.426 174.148 -2.722 RESID 218 (G): CA 45.467 45.467 44.554 0.913 RESID 218 (G): H 8.430 8.430 7.625 0.805 RESID 219 (T): N 113.890 113.890 114.038 -0.148 RESID 219 (T): HA 4.129 4.129 4.400 -0.271 RESID 219 (T): C 171.502 171.502 174.327 -2.825 RESID 219 (T): CA 61.997 61.997 60.757 1.240 RESID 219 (T): CB 70.147 70.147 67.741 2.406 RESID 219 (T): H 7.926 7.926 8.231 -0.305 RESID 220 (V): N 124.217 124.217 124.305 -0.088 RESID 220 (V): HA 4.345 4.345 3.970 0.375 RESID 220 (V): C 171.356 171.356 175.918 -4.562 RESID 220 (V): CA 59.847 59.847 61.547 -1.700 RESID 220 (V): CB 32.863 32.863 31.355 1.508 RESID 220 (V): H 8.189 8.189 7.446 0.743 RESID 221 (P): HA 4.529 4.529 4.283 0.246 RESID 221 (P): CA 61.629 61.629 65.714 -4.085 RESID 221 (P): CB 31.107 31.107 30.205 0.902 RESID 222 (P): HA 4.401 4.401 4.269 0.132 RESID 222 (P): C 174.879 174.879 177.502 -2.623 RESID 222 (P): CA 63.236 63.236 63.423 -0.187 RESID 222 (P): CB 32.283 32.283 32.114 0.169 RESID 223 (G): N 108.858 108.858 106.385 2.473 RESID 223 (G): C 171.515 171.515 173.690 -2.175 RESID 223 (G): CA 45.372 45.372 44.283 1.089 RESID 223 (G): H 8.399 8.399 7.710 0.689 RESID 224 (L): N 121.511 121.511 121.368 0.143 RESID 224 (L): HA 4.355 4.355 4.529 -0.174 RESID 224 (L): C 174.390 174.390 177.143 -2.753 RESID 224 (L): CA 55.296 55.296 56.374 -1.078 RESID 224 (L): CB 42.614 42.614 42.190 0.424 RESID 224 (L): H 8.077 8.077 8.202 -0.125 RESID 225 (D): N 121.091 121.091 117.631 3.460 RESID 225 (D): HA 4.604 4.604 4.702 -0.098 RESID 225 (D): C 172.452 172.452 176.388 -3.936 RESID 225 (D): CA 54.462 54.462 54.758 -0.296 RESID 225 (D): CB 41.353 41.353 42.206 -0.853 RESID 225 (D): H 8.411 8.411 8.517 -0.106 N HA C CA CB H RESID 53 (G): 1.353 ----- -3.335 -0.595 ----- 0.057 RESID 54 (F): -1.045 -0.133 -3.286 -2.125 1.682 -0.101 RESID 55 (P): ----- -0.045 -1.807 0.449 0.236 ----- RESID 56 (T): -5.707 -0.012 -1.967 -0.857 0.881 -0.052 RESID 57 (S): -3.787 -0.175 -1.390 1.131 -0.795 -0.245 RESID 58 (E): -0.953 0.154 -1.453 0.135 0.314 -0.162 RESID 59 (D): -2.789 -0.375 -2.541 0.701 -0.556 -0.203 RESID 60 (F): -4.139 -0.031 -2.838 0.008 0.655 -0.644 RESID 61 (T): -2.702 0.095 -2.683 0.989 0.673 -0.049 RESID 62 (P): ----- -0.017 -2.834 0.675 0.642 ----- RESID 63 (K): -1.275 0.253 -2.761 -1.994 1.229 0.489 RESID 64 (E): 3.593 -0.145 -1.924 0.878 1.911 0.343 RESID 65 (G): 3.648 ----- -2.530 -0.481 ----- 0.822 RESID 66 (S): 0.379 -0.092 -3.125 -2.732 1.025 0.073 RESID 67 (P): ----- 0.180 -3.056 -2.075 0.334 ----- RESID 68 (Y): 2.893 -0.718 -1.866 0.896 1.920 0.074 RESID 69 (E): 1.611 -0.125 -2.129 -1.524 -1.229 -0.660 RESID 70 (A): 4.707 -0.631 -1.964 -0.614 -0.589 -0.092 RESID 71 (P): ----- 0.091 -3.163 -2.049 -0.273 ----- RESID 72 (V): 5.787 0.008 -3.373 -0.873 0.339 0.235 RESID 73 (Y): 6.616 0.060 -3.264 -0.348 -0.616 -0.035 RESID 74 (I): 5.065 -0.102 -3.475 -1.125 -0.014 -0.544 RESID 75 (P): ----- -0.349 -1.736 0.467 0.748 ----- RESID 76 (E): 1.933 -0.031 -3.178 -0.572 0.734 0.152 RESID 77 (D): 2.495 0.014 -3.598 -1.043 -0.439 -0.003 RESID 78 (I): 3.811 0.041 -3.040 0.375 1.389 0.139 RESID 79 (P): ----- -0.495 -2.975 0.496 -0.684 ----- RESID 80 (I): 3.329 -0.656 -3.194 0.478 1.668 0.053 RESID 81 (P): ----- -0.418 -4.733 0.752 0.242 ----- RESID 82 (A): -5.527 -0.033 -3.754 -0.773 -0.065 -0.511 RESID 83 (D): -3.232 -0.199 -4.666 -1.998 -0.239 -0.103 RESID 84 (F): 0.513 0.718 -4.885 -0.679 3.022 0.544 RESID 85 (E): -6.955 0.063 -2.690 -0.216 0.572 0.370 RESID 86 (L): -4.436 1.036 -1.118 -0.745 -1.081 0.014 RESID 87 (R): -2.636 -0.291 -1.588 0.635 0.351 0.682 RESID 88 (E): 0.215 -0.575 -2.861 2.182 -0.186 0.471 RESID 89 (S): -0.578 -0.768 ----- -2.300 -0.728 0.538 RESID 90 (S): ----- ----- -1.987 3.633 0.109 0.852 RESID 91 (I): 10.512 ----- ----- -3.430 -1.408 0.574 RESID 92 (P): ----- 0.089 -1.558 0.030 0.073 ----- RESID 93 (G): 0.690 ----- -1.574 0.444 ----- -0.060 RESID 94 (A): -0.132 -0.627 -0.304 2.092 0.076 0.214 RESID 95 (G): -1.579 ----- -3.024 -1.252 ----- -0.153 RESID 96 (L): 2.894 -0.265 -2.311 0.303 2.079 1.297 RESID 97 (G): 3.889 ----- -3.313 -1.688 ----- 0.581 RESID 98 (V): 3.795 -0.264 -3.248 2.620 -1.327 0.714 RESID 99 (W): 1.167 -0.156 -2.163 -0.481 1.038 0.155 RESID 100 (A): -3.842 0.267 0.584 0.740 0.876 -0.113 RESID 101 (K): -4.055 0.215 -2.736 -0.195 -0.344 0.557 RESID 102 (R): 0.200 0.148 -4.700 -0.603 0.352 0.265 RESID 103 (K): -2.310 0.164 -0.495 0.756 1.837 -0.240 RESID 104 (M): 1.692 -0.172 -3.511 -2.320 0.958 1.137 RESID 105 (E): 3.697 -0.082 -1.840 -0.162 -2.018 0.422 RESID 106 (A): -1.505 -0.673 -2.411 0.230 -0.267 -0.250 RESID 107 (G): -1.386 ----- -2.106 0.031 ----- 0.341 RESID 108 (E): 1.124 -0.255 -2.577 3.313 0.052 0.208 RESID 109 (R): 0.395 -0.027 -1.950 -0.263 1.024 0.111 RESID 110 (L): -0.294 0.026 -3.638 1.022 1.421 0.248 RESID 111 (G): 2.429 ----- -3.074 -0.680 ----- 0.526 RESID 112 (P): ----- -0.403 ----- 0.443 3.324 ----- RESID 113 (C): -2.907 0.225 -3.498 -2.472 0.672 0.911 RESID 114 (V): 0.854 0.118 ----- -0.441 3.335 0.373 RESID 115 (V): 3.304 -0.237 -2.644 1.361 1.131 0.574 RESID 116 (V): 8.169 0.519 -2.994 -3.094 2.654 0.019 RESID 117 (P): ----- -0.089 -3.409 -1.118 -0.410 ----- RESID 118 (R): 2.672 -0.305 -1.824 1.840 -0.298 0.111 RESID 119 (A): 2.904 -0.056 -2.685 0.865 0.164 0.065 RESID 120 (A): -2.261 0.097 -2.518 0.655 1.472 -0.356 RESID 121 (A): -3.079 0.179 -2.872 -1.386 0.478 -0.223 RESID 122 (K): 3.876 -0.220 -2.127 1.953 -0.155 0.898 RESID 123 (E): 2.111 -0.132 -3.140 -1.301 -0.184 -0.138 RESID 124 (T): 2.170 -0.204 -2.969 -0.373 0.436 0.172 RESID 125 (D): 1.301 0.122 -2.521 -3.022 -0.068 -0.180 RESID 126 (F): 10.335 -0.454 -0.337 1.647 -1.765 0.686 RESID 127 (G): 3.124 ----- -3.249 -0.592 ----- -0.245 RESID 128 (W): -1.188 0.102 -1.854 -2.057 1.054 -1.236 RESID 129 (E): 6.389 -0.096 -4.401 1.051 1.080 1.252 RESID 130 (Q): 3.131 -0.221 -3.389 -0.650 -0.533 0.573 RESID 131 (I): 5.826 -0.102 -1.076 1.606 -0.514 -0.458 RESID 132 (L): 7.125 -0.577 -1.222 1.203 -3.331 0.343 RESID 133 (T): 2.863 -0.169 -2.421 -0.867 1.059 -0.514 RESID 134 (D): 1.014 0.233 -2.285 0.679 0.440 0.238 RESID 135 (V): 0.985 0.374 -1.246 -0.780 3.218 -0.125 RESID 136 (E): 4.066 -0.205 -2.809 1.775 -0.322 0.636 RESID 137 (V): 2.152 0.025 -2.582 -1.693 1.029 0.112 RESID 138 (S): 3.459 -0.448 -2.888 0.067 -0.516 0.477 RESID 139 (P): ----- -0.157 -1.883 0.802 -0.223 ----- RESID 140 (Q): -2.703 -0.103 -2.295 1.176 -0.011 0.352 RESID 141 (E): 3.608 0.337 -1.397 -0.294 0.784 -0.210 RESID 142 (G): 2.747 ----- -1.807 0.915 ----- -0.234 RESID 143 (C): -1.537 -0.216 -2.208 1.176 -1.265 0.222 RESID 144 (I): 5.861 -0.225 -1.687 1.654 -1.484 -0.206 RESID 145 (T): -2.155 -0.135 -2.637 -0.153 2.005 -0.353 RESID 146 (K): 2.925 -0.076 -3.010 -0.474 -0.137 0.308 RESID 147 (I): 1.848 0.106 -1.925 -0.409 0.982 0.264 RESID 148 (S): -0.383 -0.228 -1.672 1.002 -1.656 -0.169 RESID 149 (E): 0.531 -0.349 -2.117 1.634 0.030 -0.133 RESID 150 (D): -2.840 -0.133 -2.687 0.637 -0.937 0.004 RESID 151 (L): 6.619 -0.160 -1.167 0.191 -0.434 0.175 RESID 152 (G): 4.474 ----- -1.927 0.101 ----- -0.199 RESID 153 (S): 2.011 -0.333 -1.327 0.201 0.099 -0.039 RESID 154 (E): 2.811 -0.334 -1.733 1.803 -0.619 0.620 RESID 155 (K): 1.552 -0.273 -2.329 1.415 1.527 -0.363 RESID 156 (F): 0.578 0.375 -2.850 -2.449 0.672 -0.154 RESID 157 (C): 5.005 0.091 -2.927 -0.429 2.203 0.117 RESID 158 (V): 0.499 0.166 -3.042 -2.055 0.944 -0.431 RESID 159 (D): 7.239 -0.164 -1.587 -0.357 -2.132 0.164 RESID 160 (A): 5.704 -0.412 -1.270 -0.204 -0.605 0.316 RESID 161 (N): -1.450 -0.441 -3.150 1.418 2.291 -0.286 RESID 162 (Q): 3.638 0.094 -1.819 -1.651 0.171 0.513 RESID 163 (A): 5.598 -0.605 -0.915 1.784 -2.053 0.785 RESID 164 (G): -0.617 ----- -3.399 -0.381 ----- -1.181 RESID 165 (A): 0.975 0.456 -2.025 -0.674 1.458 -0.267 RESID 166 (G): 1.587 ----- -3.273 -0.941 ----- -0.160 RESID 167 (S): -1.255 0.057 -2.837 -1.070 0.884 -0.551 RESID 168 (W): 2.236 -0.139 -4.365 0.747 -0.446 -0.461 RESID 169 (L): -1.140 -0.561 -1.879 0.691 0.638 -0.323 RESID 170 (K): 0.742 -0.137 -2.889 0.674 0.348 -0.570 RESID 171 (Y): 1.593 -0.234 -4.418 0.098 -0.908 0.163 RESID 172 (I): -3.286 -0.222 -0.832 1.448 0.985 -0.332 RESID 173 (R): 3.207 -0.388 ----- ----- ----- 1.728 RESID 174 (V): -1.922 0.437 -2.796 -1.809 0.050 -0.569 RESID 175 (A): -0.428 -0.125 -2.996 -0.637 0.427 0.089 RESID 176 (C): 1.054 0.019 -2.232 0.964 1.350 0.495 RESID 177 (S): -1.034 -0.160 -1.964 -0.391 -0.963 0.595 RESID 178 (C): ----- -0.276 ----- 1.053 -1.150 0.064 RESID 179 (D): 1.282 -0.058 ----- 0.960 0.309 -0.013 RESID 180 (D): -3.093 -0.064 -2.169 0.219 -0.113 -0.046 RESID 181 (Q): -0.836 -0.451 -1.987 -0.124 -0.131 -0.430 RESID 182 (N): -2.619 -0.096 ----- 1.077 0.758 0.472 RESID 183 (L): 1.643 -0.033 ----- 0.166 3.673 0.509 RESID 184 (T): -0.184 -0.520 -2.085 -1.090 -0.252 0.801 RESID 185 (M): -0.470 0.305 -1.190 1.028 -1.898 -0.066 RESID 186 (C): -1.383 0.118 -3.638 -1.128 0.120 0.116 RESID 187 (Q): -4.371 0.244 -1.974 -0.144 0.943 -0.131 RESID 188 (I): -0.505 -0.100 -2.819 2.346 2.243 0.015 RESID 189 (S): 0.250 -0.087 ----- -0.096 -0.708 -0.059 RESID 190 (E): 0.909 0.007 -2.647 -0.604 -0.425 -0.155 RESID 191 (Q): 0.140 0.174 -3.184 0.327 1.367 0.083 RESID 192 (I): -1.634 0.716 -2.760 -0.794 2.144 0.228 RESID 193 (Y): -4.075 0.018 -2.341 0.297 -0.641 0.056 RESID 194 (Y): -4.576 0.726 -2.306 -0.016 0.884 0.385 RESID 195 (K): -0.628 -0.168 -2.026 1.093 -0.138 1.249 RESID 196 (V): 5.909 0.116 -1.143 2.515 -1.177 1.263 RESID 197 (I): 1.486 0.375 -3.786 -0.174 1.187 0.053 RESID 198 (K): 4.803 0.073 -5.207 0.893 1.299 0.207 RESID 199 (D): -1.970 0.193 -2.223 0.893 -0.062 -0.187 RESID 200 (I): 0.273 -0.154 -1.783 1.633 0.254 1.006 RESID 201 (E): -1.952 -0.027 -4.070 -0.327 -0.304 -0.010 RESID 202 (P): ----- -0.367 -1.586 -0.815 -0.989 ----- RESID 203 (G): 0.450 ----- -1.360 0.091 ----- 0.474 RESID 204 (E): -0.631 0.084 -2.379 1.320 -0.539 0.241 RESID 205 (E): -1.639 -1.246 -0.744 1.016 -2.349 -1.140 RESID 206 (L): 4.315 -0.326 -2.685 3.107 -1.061 0.300 RESID 207 (L): 0.558 1.014 ----- 0.055 4.960 1.233 RESID 208 (V): 0.760 0.786 -1.222 -0.253 -0.547 0.684 RESID 209 (H): -1.184 0.143 ----- 1.856 5.123 -1.132 RESID 210 (V): -0.144 -0.187 ----- 2.413 -2.365 -0.443 RESID 211 (K): 2.411 0.107 -2.214 -0.721 0.595 0.080 RESID 212 (E): 4.817 0.199 -1.254 -0.434 2.509 -0.420 RESID 213 (G): 5.072 ----- -2.078 -0.148 ----- 0.226 RESID 214 (V): -1.233 -0.489 -0.918 -0.801 0.344 -0.180 RESID 215 (Y): 7.195 0.022 -2.723 -4.582 1.487 -0.084 RESID 216 (P): ----- 0.135 -4.029 -2.274 0.863 ----- RESID 217 (L): 8.280 -0.538 -1.274 1.015 -0.040 0.152 RESID 218 (G): 0.670 ----- -2.722 0.913 ----- 0.805 RESID 219 (T): -0.148 -0.271 -2.825 1.240 2.406 -0.305 RESID 220 (V): -0.088 0.375 -4.562 -1.700 1.508 0.743 RESID 221 (P): ----- 0.246 ----- -4.085 0.902 ----- RESID 222 (P): ----- 0.132 -2.623 -0.187 0.169 ----- RESID 223 (G): 2.473 ----- -2.175 1.089 ----- 0.689 RESID 224 (L): 0.143 -0.174 -2.753 -1.078 0.424 -0.125 RESID 225 (D): 3.460 -0.098 -3.936 -0.296 -0.853 -0.106 DATA CS_STAT_INFO N RMS: 3.392 ppm Count: 156 Average Difference: -1.063 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 188 Average Difference: 0.037 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 2.656 ppm Count: 160 Average Difference: 2.469 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 173 Average Difference: 0.012 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 157 Average Difference: -0.354 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 158 Average Difference: -0.125 +/- 0.489 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.726 -0.296 RESID 52 (S): C 172.144 172.144 175.124 -2.980 RESID 52 (S): CA 58.527 58.527 58.611 -0.084 RESID 52 (S): CB 63.946 63.946 63.602 0.343 RESID 53 (G): N 110.774 110.774 113.223 -2.449 RESID 53 (G): C 170.744 170.744 172.692 -1.948 RESID 53 (G): CA 45.110 45.110 44.931 0.179 RESID 53 (G): H 8.471 8.471 8.662 -0.191 RESID 54 (F): N 120.775 120.775 117.613 3.162 RESID 54 (F): HA 4.640 4.640 5.017 -0.377 RESID 54 (F): C 171.437 171.437 173.462 -2.025 RESID 54 (F): CA 55.790 55.790 53.762 2.028 RESID 54 (F): CB 39.224 39.224 39.175 0.049 RESID 54 (F): H 8.047 8.047 7.434 0.613 RESID 55 (P): HA 4.479 4.479 4.361 0.118 RESID 55 (P): C 174.390 174.390 176.159 -1.769 RESID 55 (P): CA 63.452 63.452 62.747 0.705 RESID 55 (P): CB 32.207 32.207 30.766 1.441 RESID 56 (T): N 113.925 113.925 121.286 -7.361 RESID 56 (T): HA 4.340 4.340 4.419 -0.079 RESID 56 (T): C 172.146 172.146 174.115 -1.969 RESID 56 (T): CA 61.752 61.752 62.603 -0.851 RESID 56 (T): CB 70.179 70.179 69.228 0.951 RESID 56 (T): H 8.264 8.264 8.065 0.199 RESID 57 (S): N 117.375 117.375 121.854 -4.479 RESID 57 (S): HA 4.438 4.438 4.658 -0.220 RESID 57 (S): C 172.095 172.095 174.603 -2.508 RESID 57 (S): CA 58.676 58.676 57.014 1.662 RESID 57 (S): CB 63.957 63.957 64.853 -0.895 RESID 57 (S): H 8.323 8.323 8.295 0.028 RESID 58 (E): N 122.504 122.504 122.621 -0.117 RESID 58 (E): HA 4.233 4.233 4.134 0.099 RESID 58 (E): C 173.336 173.336 174.732 -1.396 RESID 58 (E): CA 56.854 56.854 55.029 1.825 RESID 58 (E): CB 30.463 30.463 28.664 1.799 RESID 58 (E): H 8.449 8.449 8.650 -0.201 RESID 59 (D): N 120.563 120.563 120.433 0.130 RESID 59 (D): HA 4.521 4.521 4.460 0.061 RESID 59 (D): C 173.225 173.225 175.580 -2.355 RESID 59 (D): CA 54.406 54.406 53.763 0.643 RESID 59 (D): CB 41.335 41.335 40.835 0.500 RESID 59 (D): H 8.167 8.167 7.526 0.641 RESID 60 (F): N 120.793 120.793 122.111 -1.318 RESID 60 (F): HA 4.626 4.626 4.782 -0.156 RESID 60 (F): C 172.838 172.838 176.099 -3.261 RESID 60 (F): CA 57.735 57.735 56.322 1.413 RESID 60 (F): CB 39.727 39.727 40.240 -0.513 RESID 60 (F): H 8.088 8.088 8.150 -0.062 RESID 61 (T): N 119.640 119.640 114.119 5.521 RESID 61 (T): HA 4.491 4.491 4.649 -0.158 RESID 61 (T): C 169.676 169.676 172.255 -2.579 RESID 61 (T): CA 59.981 59.981 59.646 0.335 RESID 61 (T): CB 70.028 70.028 68.631 1.397 RESID 61 (T): H 8.018 8.018 8.231 -0.213 RESID 62 (P): HA 4.329 4.329 4.556 -0.227 RESID 62 (P): C 174.240 174.240 176.836 -2.596 RESID 62 (P): CA 63.183 63.183 62.701 0.482 RESID 62 (P): CB 32.342 32.342 32.049 0.293 RESID 63 (K): N 122.264 122.264 123.895 -1.631 RESID 63 (K): HA 4.272 4.272 4.140 0.132 RESID 63 (K): C 174.038 174.038 177.471 -3.433 RESID 63 (K): CA 56.222 56.222 57.709 -1.487 RESID 63 (K): CB 33.296 33.296 32.247 1.049 RESID 63 (K): H 8.444 8.444 8.451 -0.007 RESID 64 (E): N 122.351 122.351 121.263 1.088 RESID 64 (E): HA 4.258 4.258 4.361 -0.103 RESID 64 (E): C 174.233 174.233 176.398 -2.165 RESID 64 (E): CA 56.873 56.873 55.750 1.123 RESID 64 (E): CB 30.414 30.414 27.398 3.015 RESID 64 (E): H 8.480 8.480 8.301 0.179 RESID 65 (G): N 110.469 110.469 109.161 1.308 RESID 65 (G): C 171.200 171.200 173.746 -2.546 RESID 65 (G): CA 45.165 45.165 44.515 0.650 RESID 65 (G): H 8.469 8.469 7.459 1.010 RESID 66 (S): N 116.744 116.744 115.684 1.060 RESID 66 (S): HA 4.764 4.764 4.611 0.153 RESID 66 (S): C 170.460 170.460 172.466 -2.006 RESID 66 (S): CA 56.478 56.478 54.657 1.821 RESID 66 (S): CB 63.693 63.693 63.645 0.048 RESID 66 (S): H 8.201 8.201 8.235 -0.034 RESID 67 (P): HA 4.386 4.386 4.132 0.254 RESID 67 (P): C 173.857 173.857 175.177 -1.320 RESID 67 (P): CA 63.281 63.281 62.370 0.911 RESID 67 (P): CB 32.098 32.098 32.410 -0.312 RESID 68 (Y): N 120.095 120.095 117.694 2.401 RESID 68 (Y): HA 4.492 4.492 4.470 0.022 RESID 68 (Y): C 172.715 172.715 175.793 -3.078 RESID 68 (Y): CA 58.093 58.093 57.142 0.951 RESID 68 (Y): CB 39.015 39.015 39.806 -0.791 RESID 68 (Y): H 8.082 8.082 8.095 -0.013 RESID 69 (E): N 123.930 123.930 122.728 1.202 RESID 69 (E): HA 4.215 4.215 4.453 -0.238 RESID 69 (E): C 172.254 172.254 176.035 -3.781 RESID 69 (E): CA 55.675 55.675 55.860 -0.185 RESID 69 (E): CB 31.093 31.093 31.839 -0.746 RESID 69 (E): H 7.923 7.923 9.527 -1.604 RESID 70 (A): N 127.077 127.077 124.630 2.447 RESID 70 (A): HA 4.451 4.451 4.795 -0.344 RESID 70 (A): C 172.765 172.765 174.972 -2.207 RESID 70 (A): CA 50.567 50.567 48.860 1.707 RESID 70 (A): CB 18.263 18.263 18.708 -0.445 RESID 70 (A): H 8.181 8.181 8.524 -0.343 RESID 71 (P): HA 4.359 4.359 4.087 0.272 RESID 71 (P): C 173.821 173.821 176.596 -2.775 RESID 71 (P): CA 62.961 62.961 65.786 -2.825 RESID 71 (P): CB 32.176 32.176 32.181 -0.005 RESID 72 (V): N 120.354 120.354 112.179 8.175 RESID 72 (V): HA 4.016 4.016 4.040 -0.024 RESID 72 (V): C 172.842 172.842 175.269 -2.427 RESID 72 (V): CA 62.143 62.143 62.830 -0.687 RESID 72 (V): CB 33.027 33.027 32.647 0.380 RESID 72 (V): H 8.086 8.086 7.612 0.474 RESID 73 (Y): N 125.130 125.130 117.147 7.983 RESID 73 (Y): HA 4.618 4.618 4.785 -0.167 RESID 73 (Y): C 171.991 171.991 174.734 -2.743 RESID 73 (Y): CA 57.616 57.616 56.031 1.585 RESID 73 (Y): CB 39.321 39.321 39.658 -0.337 RESID 73 (Y): H 8.282 8.282 7.515 0.767 RESID 74 (I): N 126.556 126.556 122.368 4.188 RESID 74 (I): HA 4.371 4.371 4.183 0.188 RESID 74 (I): C 171.383 171.383 175.134 -3.751 RESID 74 (I): CA 58.034 58.034 59.113 -1.079 RESID 74 (I): CB 38.997 38.997 38.450 0.547 RESID 74 (I): H 8.070 8.070 8.739 -0.669 RESID 75 (P): HA 4.200 4.200 4.447 -0.247 RESID 75 (P): C 174.350 174.350 176.529 -2.179 RESID 75 (P): CA 63.424 63.424 64.466 -1.042 RESID 75 (P): CB 32.296 32.296 32.018 0.278 RESID 76 (E): N 120.037 120.037 120.328 -0.291 RESID 76 (E): HA 4.190 4.190 4.170 0.020 RESID 76 (E): C 173.531 173.531 176.626 -3.095 RESID 76 (E): CA 57.027 57.027 58.573 -1.546 RESID 76 (E): CB 30.427 30.427 29.749 0.678 RESID 76 (E): H 8.437 8.437 7.946 0.491 RESID 77 (D): N 120.575 120.575 114.592 5.983 RESID 77 (D): HA 4.588 4.588 4.541 0.047 RESID 77 (D): C 173.044 173.044 175.205 -2.161 RESID 77 (D): CA 54.336 54.336 54.544 -0.208 RESID 77 (D): CB 41.020 41.020 41.054 -0.034 RESID 77 (D): H 8.335 8.335 8.336 -0.001 RESID 78 (I): N 122.111 122.111 120.706 1.405 RESID 78 (I): HA 4.455 4.455 4.402 0.053 RESID 78 (I): C 171.247 171.247 174.564 -3.317 RESID 78 (I): CA 58.394 58.394 58.250 0.144 RESID 78 (I): CB 39.184 39.184 37.781 1.403 RESID 78 (I): H 7.719 7.719 7.768 -0.049 RESID 79 (P): HA 4.463 4.463 4.695 -0.232 RESID 79 (P): C 173.022 173.022 175.906 -2.884 RESID 79 (P): CA 62.999 62.999 62.527 0.472 RESID 79 (P): CB 31.525 31.525 33.040 -1.515 RESID 80 (I): N 123.157 123.157 118.883 4.274 RESID 80 (I): HA 4.274 4.274 4.861 -0.587 RESID 80 (I): C 170.580 170.580 174.046 -3.466 RESID 80 (I): CA 57.508 57.508 56.779 0.729 RESID 80 (I): CB 41.706 41.706 39.239 2.467 RESID 80 (I): H 8.064 8.064 8.145 -0.081 RESID 81 (P): HA 4.302 4.302 4.532 -0.230 RESID 81 (P): C 173.267 173.267 178.255 -4.988 RESID 81 (P): CA 63.302 63.302 62.638 0.664 RESID 81 (P): CB 32.515 32.515 32.251 0.264 RESID 82 (A): N 120.041 120.041 124.828 -4.787 RESID 82 (A): HA 4.109 4.109 3.815 0.294 RESID 82 (A): C 174.993 174.993 178.102 -3.109 RESID 82 (A): CA 54.203 54.203 54.695 -0.492 RESID 82 (A): CB 18.889 18.889 18.510 0.379 RESID 82 (A): H 8.198 8.198 8.573 -0.375 RESID 83 (D): N 112.789 112.789 117.199 -4.410 RESID 83 (D): HA 4.058 4.058 4.103 -0.045 RESID 83 (D): C 170.378 170.378 175.490 -5.112 RESID 83 (D): CA 54.467 54.467 56.674 -2.207 RESID 83 (D): CB 40.043 40.043 40.375 -0.332 RESID 83 (D): H 7.979 7.979 8.258 -0.279 RESID 84 (F): N 116.398 116.398 114.735 1.663 RESID 84 (F): HA 5.321 5.321 4.640 0.681 RESID 84 (F): C 170.082 170.082 174.048 -3.966 RESID 84 (F): CA 55.924 55.924 56.484 -0.560 RESID 84 (F): CB 43.805 43.805 42.053 1.752 RESID 84 (F): H 7.815 7.815 7.296 0.519 RESID 85 (E): N 114.685 114.685 117.826 -3.141 RESID 85 (E): HA 4.749 4.749 4.614 0.135 RESID 85 (E): C 171.666 171.666 174.257 -2.591 RESID 85 (E): CA 54.438 54.438 54.346 0.091 RESID 85 (E): CB 33.788 33.788 34.320 -0.532 RESID 85 (E): H 8.975 8.975 8.354 0.621 RESID 86 (L): N 123.010 123.010 123.123 -0.113 RESID 86 (L): HA 5.643 5.643 4.854 0.789 RESID 86 (L): C 174.140 174.140 175.350 -1.210 RESID 86 (L): CA 53.490 53.490 54.216 -0.726 RESID 86 (L): CB 43.065 43.065 45.193 -2.128 RESID 86 (L): H 8.676 8.676 8.541 0.135 RESID 87 (R): N 119.397 119.397 123.074 -3.677 RESID 87 (R): HA 4.443 4.443 4.880 -0.437 RESID 87 (R): C 173.059 173.059 175.503 -2.444 RESID 87 (R): CA 55.249 55.249 54.415 0.834 RESID 87 (R): CB 32.472 32.472 34.037 -1.565 RESID 87 (R): H 8.625 8.625 8.723 -0.098 RESID 88 (E): N 124.841 124.841 124.443 0.398 RESID 88 (E): HA 4.040 4.040 4.460 -0.420 RESID 88 (E): C 173.449 173.449 175.590 -2.141 RESID 88 (E): CA 59.203 59.203 57.699 1.504 RESID 88 (E): CB 30.222 30.222 29.933 0.289 RESID 88 (E): H 8.901 8.901 9.153 -0.252 RESID 89 (S): N 120.127 120.127 119.394 0.733 RESID 89 (S): HA 3.839 3.839 4.628 -0.789 RESID 89 (S): CA 56.325 56.325 58.979 -2.654 RESID 89 (S): CB 63.971 63.971 64.805 -0.834 RESID 89 (S): H 9.243 9.243 8.888 0.355 RESID 90 (S): C 172.661 172.661 174.002 -1.341 RESID 90 (S): CA 60.661 60.661 57.253 3.408 RESID 90 (S): CB 64.349 64.349 64.552 -0.203 RESID 90 (S): H 8.819 8.819 8.492 0.327 RESID 91 (I): N 128.603 128.603 119.125 9.478 RESID 91 (I): CA 56.852 56.852 59.761 -2.909 RESID 91 (I): CB 35.456 35.456 37.068 -1.612 RESID 91 (I): H 9.136 9.136 8.438 0.698 RESID 92 (P): HA 4.363 4.363 4.335 0.028 RESID 92 (P): C 175.824 175.824 177.255 -1.431 RESID 92 (P): CA 64.222 64.222 64.189 0.033 RESID 92 (P): CB 31.742 31.742 31.878 -0.136 RESID 93 (G): N 112.339 112.339 111.995 0.344 RESID 93 (G): C 172.267 172.267 174.064 -1.797 RESID 93 (G): CA 45.870 45.870 45.041 0.829 RESID 93 (G): H 8.867 8.867 8.588 0.279 RESID 94 (A): N 122.525 122.525 124.571 -2.046 RESID 94 (A): HA 4.183 4.183 4.642 -0.459 RESID 94 (A): C 174.910 174.910 177.524 -2.614 RESID 94 (A): CA 54.196 54.196 52.676 1.520 RESID 94 (A): CB 19.762 19.762 20.662 -0.900 RESID 94 (A): H 7.717 7.717 7.610 0.107 RESID 95 (G): N 105.191 105.191 105.681 -0.490 RESID 95 (G): C 170.989 170.989 173.226 -2.237 RESID 95 (G): CA 44.292 44.292 45.247 -0.955 RESID 95 (G): H 8.240 8.240 8.406 -0.166 RESID 96 (L): N 123.649 123.649 120.342 3.307 RESID 96 (L): HA 4.108 4.108 4.644 -0.536 RESID 96 (L): C 173.988 173.988 175.260 -1.272 RESID 96 (L): CA 55.745 55.745 54.735 1.010 RESID 96 (L): CB 43.589 43.589 42.165 1.424 RESID 96 (L): H 8.738 8.738 7.363 1.375 RESID 97 (G): N 109.780 109.780 104.941 4.839 RESID 97 (G): C 169.167 169.167 172.138 -2.971 RESID 97 (G): CA 43.700 43.700 44.720 -1.020 RESID 97 (G): H 8.817 8.817 8.225 0.592 RESID 98 (V): N 118.981 118.981 114.190 4.791 RESID 98 (V): HA 4.758 4.758 4.431 0.327 RESID 98 (V): C 171.337 171.337 174.684 -3.347 RESID 98 (V): CA 62.239 62.239 60.302 1.937 RESID 98 (V): CB 33.959 33.959 33.656 0.304 RESID 98 (V): H 8.789 8.789 8.163 0.626 RESID 99 (W): N 127.030 127.030 124.303 2.727 RESID 99 (W): HA 5.021 5.021 5.168 -0.147 RESID 99 (W): C 173.710 173.710 175.234 -1.524 RESID 99 (W): CA 55.577 55.577 55.920 -0.343 RESID 99 (W): CB 30.688 30.688 32.084 -1.396 RESID 99 (W): H 9.475 9.475 8.920 0.555 RESID 100 (A): N 124.398 124.398 126.079 -1.681 RESID 100 (A): HA 4.596 4.596 4.773 -0.177 RESID 100 (A): C 177.712 177.712 177.424 0.288 RESID 100 (A): CA 53.541 53.541 51.647 1.894 RESID 100 (A): CB 19.977 19.977 20.087 -0.111 RESID 100 (A): H 8.891 8.891 8.763 0.128 RESID 101 (K): N 120.235 120.235 121.800 -1.565 RESID 101 (K): HA 4.503 4.503 4.190 0.313 RESID 101 (K): C 172.284 172.284 175.639 -3.355 RESID 101 (K): CA 56.091 56.091 56.102 -0.012 RESID 101 (K): CB 32.425 32.425 32.566 -0.141 RESID 101 (K): H 8.691 8.691 8.215 0.476 RESID 102 (R): N 116.561 116.561 115.065 1.496 RESID 102 (R): HA 4.602 4.602 4.582 0.020 RESID 102 (R): C 169.909 169.909 175.062 -5.153 RESID 102 (R): CA 53.700 53.700 53.793 -0.093 RESID 102 (R): CB 32.645 32.645 32.952 -0.307 RESID 102 (R): H 7.701 7.701 7.393 0.308 RESID 103 (K): N 118.794 118.794 122.518 -3.724 RESID 103 (K): HA 4.626 4.626 4.478 0.148 RESID 103 (K): C 174.856 174.856 175.788 -0.932 RESID 103 (K): CA 56.208 56.208 55.488 0.720 RESID 103 (K): CB 33.104 33.104 31.409 1.695 RESID 103 (K): H 8.233 8.233 8.451 -0.218 RESID 104 (M): N 126.735 126.735 123.644 3.091 RESID 104 (M): HA 4.761 4.761 5.081 -0.320 RESID 104 (M): C 172.149 172.149 175.099 -2.950 RESID 104 (M): CA 53.856 53.856 55.134 -1.278 RESID 104 (M): CB 35.235 35.235 34.913 0.322 RESID 104 (M): H 9.428 9.428 7.958 1.470 RESID 105 (E): N 122.936 122.936 118.384 4.552 RESID 105 (E): HA 4.487 4.487 4.776 -0.289 RESID 105 (E): C 173.409 173.409 174.998 -1.589 RESID 105 (E): CA 54.831 54.831 54.581 0.250 RESID 105 (E): CB 32.214 32.214 32.580 -0.366 RESID 105 (E): H 9.056 9.056 9.044 0.012 RESID 106 (A): N 122.378 122.378 122.389 -0.011 RESID 106 (A): HA 3.587 3.587 3.984 -0.397 RESID 106 (A): C 175.534 175.534 178.410 -2.876 RESID 106 (A): CA 53.751 53.751 53.967 -0.216 RESID 106 (A): CB 17.499 17.499 18.336 -0.837 RESID 106 (A): H 8.491 8.491 8.569 -0.078 RESID 107 (G): N 111.815 111.815 112.548 -0.733 RESID 107 (G): C 172.387 172.387 174.564 -2.177 RESID 107 (G): CA 44.818 44.818 44.894 -0.076 RESID 107 (G): H 8.969 8.969 8.855 0.114 RESID 108 (E): N 121.862 121.862 121.144 0.718 RESID 108 (E): HA 4.209 4.209 4.370 -0.161 RESID 108 (E): C 172.323 172.323 175.009 -2.686 RESID 108 (E): CA 59.041 59.041 55.829 3.212 RESID 108 (E): CB 30.801 30.801 31.064 -0.263 RESID 108 (E): H 7.978 7.978 7.548 0.430 RESID 109 (R): N 120.380 120.380 120.098 0.282 RESID 109 (R): HA 5.452 5.452 5.492 -0.040 RESID 109 (R): C 172.971 172.971 175.910 -2.939 RESID 109 (R): CA 54.884 54.884 54.904 -0.020 RESID 109 (R): CB 34.180 34.180 33.234 0.946 RESID 109 (R): H 8.607 8.607 8.498 0.109 RESID 110 (L): N 122.879 122.879 122.362 0.517 RESID 110 (L): HA 5.020 5.020 4.784 0.236 RESID 110 (L): C 172.972 172.972 176.377 -3.405 RESID 110 (L): CA 53.961 53.961 53.206 0.755 RESID 110 (L): CB 45.416 45.416 43.385 2.031 RESID 110 (L): H 9.389 9.389 9.171 0.218 RESID 111 (G): N 108.477 108.477 107.902 0.575 RESID 111 (G): C 168.520 168.520 171.426 -2.906 RESID 111 (G): CA 43.599 43.599 44.653 -1.054 RESID 111 (G): H 8.877 8.877 8.167 0.710 RESID 112 (P): HA 3.858 3.858 4.674 -0.816 RESID 112 (P): CA 62.473 62.473 62.277 0.196 RESID 112 (P): CB 35.305 35.305 31.979 3.326 RESID 113 (C): N 118.717 118.717 122.774 -4.057 RESID 113 (C): HA 4.290 4.290 4.196 0.094 RESID 113 (C): C 171.349 171.349 173.704 -2.355 RESID 113 (C): CA 58.331 58.331 60.765 -2.434 RESID 113 (C): CB 28.656 28.656 28.257 0.399 RESID 113 (C): H 8.701 8.701 8.132 0.569 RESID 114 (V): N 122.343 122.343 118.336 4.007 RESID 114 (V): HA 4.142 4.142 4.428 -0.286 RESID 114 (V): CA 62.188 62.188 60.999 1.189 RESID 114 (V): CB 32.921 32.921 33.630 -0.709 RESID 114 (V): H 8.237 8.237 7.684 0.553 RESID 115 (V): N 123.058 123.058 129.956 -6.898 RESID 115 (V): HA 4.139 4.139 4.509 -0.370 RESID 115 (V): C 172.743 172.743 175.258 -2.515 RESID 115 (V): CA 61.879 61.879 60.968 0.911 RESID 115 (V): CB 33.370 33.370 32.796 0.574 RESID 115 (V): H 8.049 8.049 8.396 -0.347 RESID 116 (V): N 124.810 124.810 126.931 -2.121 RESID 116 (V): HA 4.390 4.390 3.839 0.551 RESID 116 (V): C 171.398 171.398 174.156 -2.758 RESID 116 (V): CA 59.689 59.689 62.910 -3.221 RESID 116 (V): CB 33.203 33.203 30.924 2.279 RESID 116 (V): H 8.253 8.253 8.059 0.194 RESID 117 (P): HA 4.354 4.354 4.341 0.013 RESID 117 (P): C 173.835 173.835 176.236 -2.401 RESID 117 (P): CA 62.992 62.992 62.956 0.036 RESID 117 (P): CB 32.213 32.213 32.685 -0.472 RESID 118 (R): N 121.257 121.257 119.337 1.920 RESID 118 (R): HA 4.225 4.225 4.451 -0.226 RESID 118 (R): C 173.724 173.724 177.731 -4.007 RESID 118 (R): CA 56.202 56.202 54.349 1.853 RESID 118 (R): CB 31.270 31.270 31.608 -0.338 RESID 118 (R): H 8.287 8.287 8.768 -0.481 RESID 119 (A): N 124.909 124.909 122.963 1.946 RESID 119 (A): HA 4.240 4.240 4.101 0.139 RESID 119 (A): C 174.636 174.636 178.157 -3.521 RESID 119 (A): CA 52.548 52.548 54.170 -1.622 RESID 119 (A): CB 19.435 19.435 18.361 1.073 RESID 119 (A): H 8.344 8.344 8.714 -0.370 RESID 120 (A): N 123.145 123.145 119.673 3.472 RESID 120 (A): HA 4.237 4.237 4.246 -0.009 RESID 120 (A): C 174.814 174.814 176.758 -1.944 RESID 120 (A): CA 52.503 52.503 51.606 0.897 RESID 120 (A): CB 19.607 19.607 18.324 1.283 RESID 120 (A): H 8.144 8.144 8.191 -0.047 RESID 121 (A): N 122.898 122.898 120.955 1.943 RESID 121 (A): HA 4.276 4.276 4.871 -0.595 RESID 121 (A): C 174.877 174.877 176.642 -1.765 RESID 121 (A): CA 52.526 52.526 51.565 0.961 RESID 121 (A): CB 19.652 19.652 20.038 -0.386 RESID 121 (A): H 8.175 8.175 7.103 1.072 RESID 122 (K): N 120.199 120.199 122.690 -2.491 RESID 122 (K): HA 4.288 4.288 4.378 -0.090 RESID 122 (K): C 174.079 174.079 177.555 -3.476 RESID 122 (K): CA 56.340 56.340 56.220 0.120 RESID 122 (K): CB 33.465 33.465 33.547 -0.082 RESID 122 (K): H 8.270 8.270 7.970 0.300 RESID 123 (E): N 121.574 121.574 118.032 3.542 RESID 123 (E): HA 4.149 4.149 4.432 -0.283 RESID 123 (E): C 174.001 174.001 176.909 -2.908 RESID 123 (E): CA 57.163 57.163 57.925 -0.762 RESID 123 (E): CB 30.195 30.195 30.735 -0.540 RESID 123 (E): H 8.510 8.510 8.323 0.187 RESID 124 (T): N 112.720 112.720 110.963 1.757 RESID 124 (T): HA 4.237 4.237 4.612 -0.375 RESID 124 (T): C 171.486 171.486 173.893 -2.407 RESID 124 (T): CA 61.710 61.710 62.238 -0.528 RESID 124 (T): CB 69.961 69.961 69.392 0.569 RESID 124 (T): H 7.874 7.874 7.926 -0.052 RESID 125 (D): N 122.220 122.220 121.308 0.912 RESID 125 (D): HA 4.531 4.531 4.534 -0.003 RESID 125 (D): C 173.272 173.272 176.231 -2.959 RESID 125 (D): CA 54.486 54.486 57.330 -2.844 RESID 125 (D): CB 41.310 41.310 41.289 0.021 RESID 125 (D): H 8.138 8.138 8.236 -0.098 RESID 126 (F): N 120.262 120.262 109.902 10.360 RESID 126 (F): HA 4.494 4.494 5.387 -0.893 RESID 126 (F): C 173.581 173.581 174.716 -1.135 RESID 126 (F): CA 58.198 58.198 56.154 2.044 RESID 126 (F): CB 39.511 39.511 42.369 -2.858 RESID 126 (F): H 8.129 8.129 7.594 0.535 RESID 127 (G): N 110.244 110.244 106.329 3.915 RESID 127 (G): C 171.544 171.544 174.957 -3.413 RESID 127 (G): CA 45.653 45.653 45.718 -0.065 RESID 127 (G): H 8.274 8.274 8.685 -0.411 RESID 128 (W): N 120.677 120.677 121.834 -1.157 RESID 128 (W): HA 4.583 4.583 4.381 0.202 RESID 128 (W): C 173.767 173.767 176.322 -2.555 RESID 128 (W): CA 57.759 57.759 60.714 -2.955 RESID 128 (W): CB 29.746 29.746 28.480 1.266 RESID 128 (W): H 7.854 7.854 8.630 -0.776 RESID 129 (E): N 121.560 121.560 116.435 5.125 RESID 129 (E): HA 4.104 4.104 4.173 -0.069 RESID 129 (E): C 173.635 173.635 176.647 -3.012 RESID 129 (E): CA 57.240 57.240 55.929 1.310 RESID 129 (E): CB 30.324 30.324 29.250 1.074 RESID 129 (E): H 8.399 8.399 7.131 1.268 RESID 130 (Q): N 120.507 120.507 116.747 3.760 RESID 130 (Q): HA 4.217 4.217 4.423 -0.206 RESID 130 (Q): C 173.104 173.104 176.702 -3.598 RESID 130 (Q): CA 56.195 56.195 56.177 0.018 RESID 130 (Q): CB 29.658 29.658 31.247 -1.589 RESID 130 (Q): H 8.117 8.117 7.759 0.358 RESID 131 (I): N 121.917 121.917 115.821 6.096 RESID 131 (I): HA 4.127 4.127 4.504 -0.377 RESID 131 (I): C 173.479 173.479 174.269 -0.790 RESID 131 (I): CA 61.418 61.418 60.258 1.160 RESID 131 (I): CB 38.753 38.753 39.462 -0.709 RESID 131 (I): H 8.043 8.043 8.396 -0.353 RESID 132 (L): N 125.652 125.652 117.811 7.841 RESID 132 (L): HA 4.435 4.435 4.798 -0.363 RESID 132 (L): C 174.619 174.619 175.281 -0.662 RESID 132 (L): CA 55.161 55.161 55.401 -0.240 RESID 132 (L): CB 42.404 42.404 44.745 -2.341 RESID 132 (L): H 8.266 8.266 8.060 0.206 RESID 133 (T): N 114.237 114.237 112.635 1.602 RESID 133 (T): HA 4.231 4.231 4.616 -0.385 RESID 133 (T): C 171.483 171.483 174.223 -2.740 RESID 133 (T): CA 61.850 61.850 62.857 -1.007 RESID 133 (T): CB 70.011 70.011 69.568 0.443 RESID 133 (T): H 8.031 8.031 8.182 -0.151 RESID 134 (D): N 122.360 122.360 119.488 2.872 RESID 134 (D): HA 4.616 4.616 4.695 -0.079 RESID 134 (D): C 173.418 173.418 176.149 -2.731 RESID 134 (D): CA 54.601 54.601 54.719 -0.118 RESID 134 (D): CB 41.288 41.288 41.836 -0.548 RESID 134 (D): H 8.288 8.288 7.755 0.533 RESID 135 (V): N 119.071 119.071 119.098 -0.027 RESID 135 (V): HA 4.105 4.105 3.591 0.514 RESID 135 (V): C 173.372 173.372 174.839 -1.467 RESID 135 (V): CA 62.340 62.340 63.512 -1.172 RESID 135 (V): CB 33.053 33.053 30.655 2.398 RESID 135 (V): H 7.934 7.934 7.973 -0.039 RESID 136 (E): N 124.266 124.266 118.921 5.345 RESID 136 (E): HA 4.293 4.293 4.488 -0.195 RESID 136 (E): C 173.594 173.594 176.291 -2.697 RESID 136 (E): CA 56.651 56.651 55.392 1.259 RESID 136 (E): CB 30.613 30.613 30.801 -0.188 RESID 136 (E): H 8.385 8.385 8.017 0.368 RESID 137 (V): N 121.477 121.477 117.956 3.521 RESID 137 (V): HA 4.126 4.126 4.072 0.054 RESID 137 (V): C 173.356 173.356 175.289 -1.933 RESID 137 (V): CA 62.187 62.187 63.472 -1.285 RESID 137 (V): CB 33.140 33.140 32.291 0.849 RESID 137 (V): H 8.139 8.139 8.366 -0.227 RESID 138 (S): N 120.905 120.905 115.247 5.658 RESID 138 (S): HA 4.342 4.342 4.548 -0.206 RESID 138 (S): C 170.251 170.251 172.648 -2.397 RESID 138 (S): CA 56.286 56.286 55.538 0.748 RESID 138 (S): CB 63.474 63.474 63.193 0.281 RESID 138 (S): H 8.429 8.429 7.588 0.841 RESID 139 (P): HA 4.410 4.410 4.465 -0.055 RESID 139 (P): C 174.425 174.425 176.801 -2.376 RESID 139 (P): CA 63.588 63.588 63.163 0.425 RESID 139 (P): CB 32.235 32.235 32.070 0.165 RESID 140 (Q): N 120.148 120.148 125.718 -5.570 RESID 140 (Q): HA 4.269 4.269 4.290 -0.021 RESID 140 (Q): C 173.522 173.522 177.121 -3.599 RESID 140 (Q): CA 56.195 56.195 57.451 -1.256 RESID 140 (Q): CB 29.695 29.695 29.116 0.578 RESID 140 (Q): H 8.407 8.407 7.910 0.497 RESID 141 (E): N 121.906 121.906 118.076 3.830 RESID 141 (E): HA 4.255 4.255 3.906 0.349 RESID 141 (E): C 174.411 174.411 178.714 -4.303 RESID 141 (E): CA 57.066 57.066 58.624 -1.558 RESID 141 (E): CB 30.239 30.239 29.489 0.750 RESID 141 (E): H 8.372 8.372 8.255 0.117 RESID 142 (G): N 109.893 109.893 106.982 2.911 RESID 142 (G): C 171.415 171.415 175.351 -3.936 RESID 142 (G): CA 45.483 45.483 46.028 -0.545 RESID 142 (G): H 8.439 8.439 8.566 -0.127 RESID 143 (C): N 118.750 118.750 118.597 0.153 RESID 143 (C): HA 4.523 4.523 4.220 0.303 RESID 143 (C): C 172.064 172.064 174.919 -2.855 RESID 143 (C): CA 58.616 58.616 61.851 -3.235 RESID 143 (C): CB 28.303 28.303 27.685 0.618 RESID 143 (C): H 8.129 8.129 8.317 -0.188 RESID 144 (I): N 123.351 123.351 120.821 2.530 RESID 144 (I): HA 4.242 4.242 3.815 0.427 RESID 144 (I): C 173.736 173.736 174.516 -0.780 RESID 144 (I): CA 61.464 61.464 62.097 -0.633 RESID 144 (I): CB 38.870 38.870 35.618 3.252 RESID 144 (I): H 8.283 8.283 8.144 0.139 RESID 145 (T): N 119.093 119.093 120.561 -1.468 RESID 145 (T): HA 4.311 4.311 4.495 -0.184 RESID 145 (T): C 171.494 171.494 173.938 -2.444 RESID 145 (T): CA 62.220 62.220 62.044 0.176 RESID 145 (T): CB 69.808 69.808 69.431 0.377 RESID 145 (T): H 8.223 8.223 8.186 0.037 RESID 146 (K): N 124.629 124.629 127.737 -3.108 RESID 146 (K): HA 4.374 4.374 4.495 -0.121 RESID 146 (K): C 173.611 173.611 176.224 -2.613 RESID 146 (K): CA 56.308 56.308 56.751 -0.443 RESID 146 (K): CB 33.454 33.454 33.437 0.017 RESID 146 (K): H 8.297 8.297 8.678 -0.381 RESID 147 (I): N 122.693 122.693 120.367 2.326 RESID 147 (I): HA 4.176 4.176 4.071 0.105 RESID 147 (I): C 173.623 173.623 175.928 -2.305 RESID 147 (I): CA 61.363 61.363 61.780 -0.417 RESID 147 (I): CB 38.938 38.938 37.972 0.966 RESID 147 (I): H 8.246 8.246 8.022 0.224 RESID 148 (S): N 119.456 119.456 118.673 0.783 RESID 148 (S): HA 4.436 4.436 4.687 -0.251 RESID 148 (S): C 171.932 171.932 174.399 -2.467 RESID 148 (S): CA 58.526 58.526 57.255 1.270 RESID 148 (S): CB 64.030 64.030 65.307 -1.277 RESID 148 (S): H 8.302 8.302 8.324 -0.022 RESID 149 (E): N 123.074 123.074 121.922 1.152 RESID 149 (E): HA 4.266 4.266 4.292 -0.026 RESID 149 (E): C 173.430 173.430 175.612 -2.182 RESID 149 (E): CA 56.990 56.990 57.297 -0.307 RESID 149 (E): CB 30.644 30.644 30.257 0.387 RESID 149 (E): H 8.458 8.458 8.608 -0.150 RESID 150 (D): N 120.974 120.974 124.970 -3.996 RESID 150 (D): HA 4.594 4.594 4.524 0.070 RESID 150 (D): C 173.710 173.710 176.364 -2.654 RESID 150 (D): CA 54.358 54.358 55.324 -0.966 RESID 150 (D): CB 41.292 41.292 40.988 0.304 RESID 150 (D): H 8.335 8.335 8.761 -0.426 RESID 151 (L): N 123.113 123.113 117.080 6.033 RESID 151 (L): HA 4.282 4.282 4.522 -0.240 RESID 151 (L): C 175.545 175.545 176.925 -1.380 RESID 151 (L): CA 55.707 55.707 54.953 0.754 RESID 151 (L): CB 42.160 42.160 43.119 -0.959 RESID 151 (L): H 8.232 8.232 8.036 0.196 RESID 152 (G): N 109.218 109.218 106.203 3.015 RESID 152 (G): C 171.965 171.965 175.400 -3.435 RESID 152 (G): CA 45.758 45.758 45.602 0.156 RESID 152 (G): H 8.459 8.459 8.808 -0.349 RESID 153 (S): N 115.453 115.453 116.439 -0.986 RESID 153 (S): HA 4.400 4.400 4.472 -0.072 RESID 153 (S): C 172.166 172.166 175.204 -3.038 RESID 153 (S): CA 58.773 58.773 60.042 -1.269 RESID 153 (S): CB 64.029 64.029 63.660 0.369 RESID 153 (S): H 8.101 8.101 8.531 -0.430 RESID 154 (E): N 122.670 122.670 118.497 4.173 RESID 154 (E): HA 4.238 4.238 4.408 -0.170 RESID 154 (E): C 173.872 173.872 174.567 -0.695 RESID 154 (E): CA 57.202 57.202 55.285 1.917 RESID 154 (E): CB 30.209 30.209 31.158 -0.949 RESID 154 (E): H 8.544 8.544 7.837 0.707 RESID 155 (K): N 121.098 121.098 119.974 1.124 RESID 155 (K): HA 4.217 4.217 4.391 -0.174 RESID 155 (K): C 173.533 173.533 174.978 -1.445 RESID 155 (K): CA 56.645 56.645 55.066 1.579 RESID 155 (K): CB 33.184 33.184 31.400 1.784 RESID 155 (K): H 8.129 8.129 8.044 0.085 RESID 156 (F): N 120.374 120.374 120.157 0.217 RESID 156 (F): HA 4.639 4.639 4.286 0.353 RESID 156 (F): C 172.778 172.778 176.126 -3.348 RESID 156 (F): CA 57.750 57.750 57.232 0.518 RESID 156 (F): CB 39.923 39.923 39.869 0.054 RESID 156 (F): H 8.115 8.115 7.792 0.323 RESID 157 (C): N 121.137 121.137 123.549 -2.412 RESID 157 (C): HA 4.517 4.517 4.698 -0.181 RESID 157 (C): C 171.695 171.695 175.685 -3.990 RESID 157 (C): CA 58.322 58.322 57.987 0.335 RESID 157 (C): CB 28.452 28.452 25.029 3.423 RESID 157 (C): H 8.217 8.217 8.831 -0.614 RESID 158 (V): N 122.426 122.426 124.232 -1.806 RESID 158 (V): HA 4.066 4.066 3.735 0.331 RESID 158 (V): C 173.053 173.053 176.412 -3.359 RESID 158 (V): CA 62.512 62.512 65.293 -2.781 RESID 158 (V): CB 33.068 33.068 32.209 0.859 RESID 158 (V): H 8.245 8.245 8.505 -0.260 RESID 159 (D): N 123.630 123.630 116.761 6.869 RESID 159 (D): HA 4.585 4.585 4.667 -0.082 RESID 159 (D): C 173.728 173.728 174.878 -1.150 RESID 159 (D): CA 54.344 54.344 54.832 -0.488 RESID 159 (D): CB 41.618 41.618 42.124 -0.506 RESID 159 (D): H 8.302 8.302 7.947 0.355 RESID 160 (A): N 125.219 125.219 120.147 5.072 RESID 160 (A): HA 4.213 4.213 4.809 -0.596 RESID 160 (A): C 175.395 175.395 176.644 -1.249 RESID 160 (A): CA 53.357 53.357 52.479 0.878 RESID 160 (A): CB 19.170 19.170 19.407 -0.237 RESID 160 (A): H 8.337 8.337 8.162 0.175 RESID 161 (N): N 116.445 116.445 121.538 -5.093 RESID 161 (N): HA 4.653 4.653 4.876 -0.223 RESID 161 (N): C 173.038 173.038 175.023 -1.985 RESID 161 (N): CA 53.804 53.804 54.353 -0.549 RESID 161 (N): CB 38.993 38.993 37.193 1.800 RESID 161 (N): H 8.413 8.413 8.591 -0.178 RESID 162 (Q): N 119.852 119.852 116.973 2.879 RESID 162 (Q): HA 4.283 4.283 4.824 -0.541 RESID 162 (Q): C 173.449 173.449 175.369 -1.920 RESID 162 (Q): CA 56.338 56.338 56.841 -0.503 RESID 162 (Q): CB 29.469 29.469 30.962 -1.493 RESID 162 (Q): H 8.093 8.093 8.256 -0.163 RESID 163 (A): N 124.311 124.311 119.177 5.134 RESID 163 (A): HA 4.294 4.294 4.675 -0.381 RESID 163 (A): C 175.716 175.716 177.866 -2.150 RESID 163 (A): CA 53.327 53.327 52.673 0.654 RESID 163 (A): CB 19.322 19.322 20.694 -1.371 RESID 163 (A): H 8.287 8.287 7.573 0.714 RESID 164 (G): N 107.761 107.761 108.787 -1.026 RESID 164 (G): C 171.927 171.927 175.641 -3.714 RESID 164 (G): CA 45.689 45.689 46.166 -0.477 RESID 164 (G): H 8.357 8.357 8.768 -0.411 RESID 165 (A): N 123.681 123.681 124.550 -0.869 RESID 165 (A): HA 4.290 4.290 3.996 0.294 RESID 165 (A): C 175.624 175.624 178.109 -2.485 RESID 165 (A): CA 53.518 53.518 54.302 -0.784 RESID 165 (A): CB 19.295 19.295 18.322 0.973 RESID 165 (A): H 8.203 8.203 8.243 -0.040 RESID 166 (G): N 106.409 106.409 106.085 0.324 RESID 166 (G): C 172.334 172.334 175.601 -3.267 RESID 166 (G): CA 45.586 45.586 46.256 -0.670 RESID 166 (G): H 8.459 8.459 8.639 -0.180 RESID 167 (S): N 116.445 116.445 117.826 -1.381 RESID 167 (S): HA 4.280 4.280 4.237 0.043 RESID 167 (S): C 172.937 172.937 176.346 -3.409 RESID 167 (S): CA 60.394 60.394 61.299 -0.905 RESID 167 (S): CB 63.792 63.792 62.982 0.810 RESID 167 (S): H 8.067 8.067 8.533 -0.466 RESID 168 (W): N 121.206 121.206 120.108 1.098 RESID 168 (W): HA 4.290 4.290 4.509 -0.219 RESID 168 (W): C 173.360 173.360 177.914 -4.554 RESID 168 (W): CA 58.193 58.193 58.542 -0.349 RESID 168 (W): CB 27.867 27.867 28.484 -0.617 RESID 168 (W): H 8.188 8.188 8.655 -0.467 RESID 169 (L): N 119.610 119.610 121.664 -2.054 RESID 169 (L): HA 3.184 3.184 3.275 -0.091 RESID 169 (L): C 176.140 176.140 178.569 -2.429 RESID 169 (L): CA 57.390 57.390 56.837 0.553 RESID 169 (L): CB 41.436 41.436 40.777 0.659 RESID 169 (L): H 6.611 6.611 6.879 -0.268 RESID 170 (K): N 116.702 116.702 116.249 0.453 RESID 170 (K): HA 3.988 3.988 4.146 -0.158 RESID 170 (K): C 173.714 173.714 177.326 -3.612 RESID 170 (K): CA 57.649 57.649 57.723 -0.074 RESID 170 (K): CB 31.578 31.578 31.465 0.113 RESID 170 (K): H 7.538 7.538 7.707 -0.169 RESID 171 (Y): N 118.331 118.331 117.212 1.119 RESID 171 (Y): HA 4.151 4.151 4.412 -0.261 RESID 171 (Y): C 171.181 171.181 175.352 -4.171 RESID 171 (Y): CA 59.410 59.410 59.323 0.087 RESID 171 (Y): CB 38.753 38.753 39.205 -0.452 RESID 171 (Y): H 7.541 7.541 7.519 0.022 RESID 172 (I): N 117.899 117.899 120.646 -2.747 RESID 172 (I): HA 3.853 3.853 4.128 -0.275 RESID 172 (I): C 174.361 174.361 175.322 -0.961 RESID 172 (I): CA 63.362 63.362 61.735 1.627 RESID 172 (I): CB 37.455 37.455 37.126 0.329 RESID 172 (I): H 6.845 6.845 7.283 -0.438 RESID 173 (R): N 130.233 130.233 126.946 3.287 RESID 173 (R): HA 4.298 4.298 4.650 -0.352 RESID 173 (R): H 9.231 9.231 8.484 0.747 RESID 174 (V): N 118.466 118.466 120.744 -2.278 RESID 174 (V): HA 4.353 4.353 3.950 0.403 RESID 174 (V): C 173.392 173.392 176.016 -2.624 RESID 174 (V): CA 60.996 60.996 62.588 -1.592 RESID 174 (V): CB 32.766 32.766 32.229 0.537 RESID 174 (V): H 7.786 7.786 8.500 -0.714 RESID 175 (A): N 127.025 127.025 126.914 0.111 RESID 175 (A): HA 4.157 4.157 4.240 -0.083 RESID 175 (A): C 174.953 174.953 178.035 -3.082 RESID 175 (A): CA 51.798 51.798 52.775 -0.977 RESID 175 (A): CB 20.074 20.074 19.792 0.282 RESID 175 (A): H 8.472 8.472 8.404 0.068 RESID 176 (C): N 119.623 119.623 117.198 2.425 RESID 176 (C): HA 4.415 4.415 4.405 0.010 RESID 176 (C): C 172.459 172.459 174.407 -1.948 RESID 176 (C): CA 60.590 60.590 58.023 2.567 RESID 176 (C): CB 28.088 28.088 26.324 1.764 RESID 176 (C): H 9.365 9.365 8.724 0.641 RESID 177 (S): N 113.602 113.602 115.916 -2.314 RESID 177 (S): HA 4.589 4.589 4.669 -0.080 RESID 177 (S): C 171.947 171.947 174.290 -2.343 RESID 177 (S): CA 56.587 56.587 57.301 -0.714 RESID 177 (S): CB 65.483 65.483 66.409 -0.926 RESID 177 (S): H 8.067 8.067 7.640 0.427 RESID 178 (C): HA 3.963 3.963 4.317 -0.354 RESID 178 (C): CA 60.671 60.671 60.274 0.397 RESID 178 (C): CB 27.058 27.058 27.600 -0.542 RESID 178 (C): H 8.728 8.728 8.927 -0.199 RESID 179 (D): N 120.127 120.127 119.489 0.638 RESID 179 (D): HA 4.386 4.386 4.508 -0.122 RESID 179 (D): CA 56.665 56.665 56.779 -0.114 RESID 179 (D): CB 40.846 40.846 40.829 0.017 RESID 179 (D): H 8.083 8.083 8.071 0.012 RESID 180 (D): N 115.812 115.812 116.744 -0.932 RESID 180 (D): HA 4.592 4.592 4.491 0.101 RESID 180 (D): C 172.912 172.912 176.372 -3.460 RESID 180 (D): CA 53.916 53.916 55.046 -1.130 RESID 180 (D): CB 41.785 41.785 41.321 0.464 RESID 180 (D): H 7.563 7.563 8.076 -0.513 RESID 181 (Q): N 118.433 118.433 119.465 -1.032 RESID 181 (Q): HA 3.784 3.784 4.199 -0.415 RESID 181 (Q): C 172.582 172.582 174.634 -2.052 RESID 181 (Q): CA 56.333 56.333 56.407 -0.074 RESID 181 (Q): CB 28.935 28.935 28.523 0.412 RESID 181 (Q): H 7.008 7.008 7.553 -0.545 RESID 182 (N): N 118.522 118.522 122.065 -3.543 RESID 182 (N): HA 4.615 4.615 4.782 -0.167 RESID 182 (N): CA 53.392 53.392 52.622 0.770 RESID 182 (N): CB 39.505 39.505 39.105 0.401 RESID 182 (N): H 8.833 8.833 8.266 0.567 RESID 183 (L): N 119.730 119.730 116.697 3.033 RESID 183 (L): HA 5.054 5.054 4.825 0.229 RESID 183 (L): CA 53.692 53.692 53.912 -0.220 RESID 183 (L): CB 47.653 47.653 43.276 4.377 RESID 183 (L): H 8.068 8.068 7.655 0.413 RESID 184 (T): N 115.683 115.683 115.966 -0.283 RESID 184 (T): HA 4.431 4.431 4.923 -0.492 RESID 184 (T): C 170.257 170.257 172.759 -2.502 RESID 184 (T): CA 59.674 59.674 60.110 -0.436 RESID 184 (T): CB 71.541 71.541 72.497 -0.956 RESID 184 (T): H 9.113 9.113 8.050 1.063 RESID 185 (M): N 123.282 123.282 122.827 0.455 RESID 185 (M): HA 5.156 5.156 4.661 0.495 RESID 185 (M): C 172.619 172.619 174.105 -1.486 RESID 185 (M): CA 55.632 55.632 54.518 1.114 RESID 185 (M): CB 35.096 35.096 36.542 -1.446 RESID 185 (M): H 8.449 8.449 7.942 0.507 RESID 186 (C): N 120.292 120.292 123.216 -2.924 RESID 186 (C): HA 4.925 4.925 5.102 -0.177 RESID 186 (C): C 168.950 168.950 173.191 -4.241 RESID 186 (C): CA 56.433 56.433 57.592 -1.159 RESID 186 (C): CB 31.289 31.289 31.399 -0.110 RESID 186 (C): H 9.194 9.194 8.552 0.642 RESID 187 (Q): N 122.693 122.693 127.703 -5.010 RESID 187 (Q): HA 5.298 5.298 4.829 0.469 RESID 187 (Q): C 172.800 172.800 174.705 -1.905 RESID 187 (Q): CA 54.869 54.869 55.470 -0.601 RESID 187 (Q): CB 31.012 31.012 30.535 0.477 RESID 187 (Q): H 8.701 8.701 8.430 0.271 RESID 188 (I): N 126.644 126.644 127.602 -0.958 RESID 188 (I): HA 4.259 4.259 4.463 -0.204 RESID 188 (I): C 173.465 173.465 175.450 -1.985 RESID 188 (I): CA 61.016 61.016 60.856 0.160 RESID 188 (I): CB 40.103 40.103 40.483 -0.380 RESID 188 (I): H 9.013 9.013 9.458 -0.445 RESID 189 (S): N 124.370 124.370 123.839 0.531 RESID 189 (S): HA 3.955 3.955 4.205 -0.250 RESID 189 (S): CA 59.616 59.616 59.784 -0.168 RESID 189 (S): CB 61.866 61.866 62.234 -0.368 RESID 189 (S): H 9.346 9.346 9.281 0.065 RESID 190 (E): N 115.111 115.111 111.418 3.693 RESID 190 (E): HA 3.982 3.982 3.821 0.161 RESID 190 (E): C 172.624 172.624 174.592 -1.968 RESID 190 (E): CA 57.580 57.580 58.043 -0.463 RESID 190 (E): CB 28.437 28.437 27.623 0.814 RESID 190 (E): H 8.668 8.668 8.899 -0.231 RESID 191 (Q): N 118.304 118.304 116.844 1.460 RESID 191 (Q): HA 4.642 4.642 4.956 -0.314 RESID 191 (Q): C 171.399 171.399 173.934 -2.535 RESID 191 (Q): CA 54.788 54.788 53.791 0.997 RESID 191 (Q): CB 32.559 32.559 32.612 -0.053 RESID 191 (Q): H 7.982 7.982 7.637 0.345 RESID 192 (I): N 121.711 121.711 124.184 -2.473 RESID 192 (I): HA 4.690 4.690 4.027 0.663 RESID 192 (I): C 172.023 172.023 174.050 -2.027 RESID 192 (I): CA 59.866 59.866 60.782 -0.916 RESID 192 (I): CB 38.634 38.634 37.418 1.216 RESID 192 (I): H 8.600 8.600 8.712 -0.112 RESID 193 (Y): N 123.373 123.373 125.179 -1.806 RESID 193 (Y): HA 4.842 4.842 5.255 -0.413 RESID 193 (Y): C 172.382 172.382 175.435 -3.053 RESID 193 (Y): CA 56.652 56.652 55.966 0.686 RESID 193 (Y): CB 42.325 42.325 42.724 -0.399 RESID 193 (Y): H 8.824 8.824 8.157 0.667 RESID 194 (Y): N 117.887 117.887 121.516 -3.629 RESID 194 (Y): HA 5.531 5.531 4.720 0.811 RESID 194 (Y): C 172.598 172.598 174.668 -2.070 RESID 194 (Y): CA 55.513 55.513 56.624 -1.111 RESID 194 (Y): CB 40.378 40.378 39.660 0.718 RESID 194 (Y): H 9.007 9.007 8.621 0.386 RESID 195 (K): N 123.103 123.103 123.121 -0.018 RESID 195 (K): HA 5.191 5.191 5.341 -0.150 RESID 195 (K): C 172.668 172.668 174.448 -1.780 RESID 195 (K): CA 54.606 54.606 53.799 0.807 RESID 195 (K): CB 36.390 36.390 37.013 -0.623 RESID 195 (K): H 9.183 9.183 8.087 1.096 RESID 196 (V): N 127.455 127.455 123.194 4.261 RESID 196 (V): HA 4.463 4.463 4.420 0.043 RESID 196 (V): C 176.096 176.096 176.739 -0.643 RESID 196 (V): CA 63.280 63.280 60.367 2.913 RESID 196 (V): CB 32.058 32.058 32.953 -0.895 RESID 196 (V): H 9.069 9.069 8.109 0.960 RESID 197 (I): N 122.707 122.707 121.594 1.113 RESID 197 (I): HA 4.559 4.559 4.248 0.311 RESID 197 (I): C 172.052 172.052 175.894 -3.842 RESID 197 (I): CA 61.542 61.542 61.558 -0.016 RESID 197 (I): CB 39.597 39.597 38.422 1.175 RESID 197 (I): H 8.640 8.640 8.678 -0.038 RESID 198 (K): N 121.505 121.505 117.516 3.989 RESID 198 (K): HA 4.540 4.540 4.582 -0.042 RESID 198 (K): C 169.146 169.146 174.681 -5.535 RESID 198 (K): CA 54.808 54.808 53.586 1.222 RESID 198 (K): CB 35.295 35.295 34.548 0.747 RESID 198 (K): H 7.667 7.667 7.561 0.106 RESID 199 (D): N 118.530 118.530 119.695 -1.165 RESID 199 (D): HA 4.624 4.624 4.486 0.138 RESID 199 (D): C 173.737 173.737 175.508 -1.771 RESID 199 (D): CA 55.834 55.834 54.797 1.037 RESID 199 (D): CB 40.823 40.823 41.144 -0.321 RESID 199 (D): H 8.183 8.183 8.441 -0.258 RESID 200 (I): N 124.517 124.517 120.695 3.822 RESID 200 (I): HA 4.196 4.196 4.529 -0.333 RESID 200 (I): C 172.934 172.934 174.109 -1.175 RESID 200 (I): CA 61.457 61.457 60.145 1.312 RESID 200 (I): CB 41.101 41.101 41.500 -0.399 RESID 200 (I): H 8.867 8.867 7.989 0.878 RESID 201 (E): N 126.092 126.092 128.685 -2.593 RESID 201 (E): HA 4.531 4.531 4.593 -0.062 RESID 201 (E): C 170.707 170.707 174.658 -3.951 RESID 201 (E): CA 53.819 53.819 53.705 0.114 RESID 201 (E): CB 29.076 29.076 28.890 0.186 RESID 201 (E): H 8.614 8.614 8.873 -0.259 RESID 202 (P): HA 3.721 3.721 4.305 -0.584 RESID 202 (P): C 175.467 175.467 176.865 -1.398 RESID 202 (P): CA 63.251 63.251 63.758 -0.507 RESID 202 (P): CB 30.901 30.901 32.258 -1.357 RESID 203 (G): N 110.177 110.177 108.455 1.722 RESID 203 (G): C 171.585 171.585 173.338 -1.753 RESID 203 (G): CA 45.220 45.220 45.023 0.197 RESID 203 (G): H 8.901 8.901 8.892 0.009 RESID 204 (E): N 119.732 119.732 119.796 -0.064 RESID 204 (E): HA 4.855 4.855 4.652 0.203 RESID 204 (E): C 172.035 172.035 174.466 -2.431 RESID 204 (E): CA 55.747 55.747 54.858 0.889 RESID 204 (E): CB 31.856 31.856 32.143 -0.287 RESID 204 (E): H 7.792 7.792 7.769 0.023 RESID 205 (E): N 124.742 124.742 125.415 -0.673 RESID 205 (E): HA 3.550 3.550 4.880 -1.330 RESID 205 (E): C 173.941 173.941 175.513 -1.572 RESID 205 (E): CA 56.032 56.032 55.484 0.548 RESID 205 (E): CB 28.944 28.944 31.028 -2.084 RESID 205 (E): H 7.828 7.828 8.509 -0.681 RESID 206 (L): N 130.316 130.316 128.407 1.909 RESID 206 (L): HA 4.338 4.338 4.601 -0.263 RESID 206 (L): C 171.987 171.987 174.508 -2.521 RESID 206 (L): CA 56.335 56.335 53.950 2.385 RESID 206 (L): CB 41.774 41.774 43.206 -1.431 RESID 206 (L): H 8.901 8.901 8.284 0.617 RESID 207 (L): N 124.376 124.376 123.067 1.309 RESID 207 (L): HA 5.718 5.718 4.774 0.944 RESID 207 (L): CA 53.666 53.666 52.976 0.690 RESID 207 (L): CB 48.044 48.044 43.916 4.128 RESID 207 (L): H 9.386 9.386 7.998 1.388 RESID 208 (V): N 122.377 122.377 118.716 3.661 RESID 208 (V): HA 4.922 4.922 4.229 0.693 RESID 208 (V): C 173.067 173.067 173.882 -0.815 RESID 208 (V): CA 58.885 58.885 59.724 -0.839 RESID 208 (V): CB 35.485 35.485 36.351 -0.866 RESID 208 (V): H 8.586 8.586 8.235 0.351 RESID 209 (H): N 121.738 121.738 123.062 -1.324 RESID 209 (H): HA 4.669 4.669 5.198 -0.529 RESID 209 (H): CA 57.335 57.335 53.479 3.856 RESID 209 (H): CB 33.049 33.049 29.019 4.030 RESID 209 (H): H 7.493 7.493 8.345 -0.852 RESID 210 (V): N 122.649 122.649 121.950 0.699 RESID 210 (V): HA 4.126 4.126 4.347 -0.221 RESID 210 (V): CA 61.717 61.717 58.753 2.964 RESID 210 (V): CB 33.667 33.667 35.064 -1.397 RESID 210 (V): H 7.818 7.818 8.574 -0.756 RESID 211 (K): N 125.347 125.347 123.758 1.589 RESID 211 (K): HA 4.203 4.203 4.091 0.112 RESID 211 (K): C 173.651 173.651 176.668 -3.017 RESID 211 (K): CA 56.847 56.847 59.454 -2.607 RESID 211 (K): CB 33.181 33.181 32.504 0.677 RESID 211 (K): H 8.472 8.472 8.649 -0.177 RESID 212 (E): N 122.227 122.227 115.857 6.370 RESID 212 (E): HA 4.219 4.219 4.425 -0.206 RESID 212 (E): C 174.153 174.153 175.639 -1.486 RESID 212 (E): CA 57.040 57.040 55.717 1.323 RESID 212 (E): CB 30.321 30.321 30.151 0.170 RESID 212 (E): H 8.540 8.540 8.223 0.317 RESID 213 (G): N 109.660 109.660 107.380 2.280 RESID 213 (G): C 170.776 170.776 172.738 -1.962 RESID 213 (G): CA 45.483 45.483 45.510 -0.026 RESID 213 (G): H 8.331 8.331 8.206 0.125 RESID 214 (V): N 118.747 118.747 123.240 -4.493 RESID 214 (V): HA 4.034 4.034 4.194 -0.160 RESID 214 (V): C 172.551 172.551 173.938 -1.387 RESID 214 (V): CA 62.180 62.180 64.061 -1.881 RESID 214 (V): CB 33.058 33.058 32.606 0.452 RESID 214 (V): H 7.622 7.622 8.139 -0.517 RESID 215 (Y): N 124.188 124.188 119.507 4.681 RESID 215 (Y): HA 4.841 4.841 4.817 0.024 RESID 215 (Y): C 171.523 171.523 173.825 -2.302 RESID 215 (Y): CA 55.538 55.538 59.289 -3.751 RESID 215 (Y): CB 38.556 38.556 37.877 0.679 RESID 215 (Y): H 8.234 8.234 8.501 -0.267 RESID 216 (P): HA 4.396 4.396 4.537 -0.141 RESID 216 (P): C 173.693 173.693 177.349 -3.656 RESID 216 (P): CA 63.337 63.337 63.025 0.312 RESID 216 (P): CB 32.156 32.156 32.431 -0.275 RESID 217 (L): N 121.790 121.790 118.834 2.956 RESID 217 (L): HA 4.269 4.269 4.252 0.017 RESID 217 (L): C 175.250 175.250 179.109 -3.859 RESID 217 (L): CA 55.794 55.794 55.595 0.199 RESID 217 (L): CB 42.285 42.285 40.967 1.318 RESID 217 (L): H 8.181 8.181 8.412 -0.231 RESID 218 (G): N 109.749 109.749 105.817 3.932 RESID 218 (G): C 171.426 171.426 174.797 -3.371 RESID 218 (G): CA 45.467 45.467 45.541 -0.074 RESID 218 (G): H 8.430 8.430 8.461 -0.031 RESID 219 (T): N 113.890 113.890 112.521 1.369 RESID 219 (T): HA 4.129 4.129 4.456 -0.327 RESID 219 (T): C 171.502 171.502 174.020 -2.518 RESID 219 (T): CA 61.997 61.997 60.905 1.092 RESID 219 (T): CB 70.147 70.147 69.290 0.857 RESID 219 (T): H 7.926 7.926 7.402 0.524 RESID 220 (V): N 124.217 124.217 122.739 1.478 RESID 220 (V): HA 4.345 4.345 4.488 -0.143 RESID 220 (V): C 171.356 171.356 174.880 -3.524 RESID 220 (V): CA 59.847 59.847 59.543 0.304 RESID 220 (V): CB 32.863 32.863 32.993 -0.130 RESID 220 (V): H 8.189 8.189 7.054 1.135 RESID 221 (P): HA 4.529 4.529 4.339 0.190 RESID 221 (P): CA 61.629 61.629 65.548 -3.919 RESID 221 (P): CB 31.107 31.107 30.168 0.939 RESID 222 (P): HA 4.401 4.401 4.276 0.125 RESID 222 (P): C 174.879 174.879 177.416 -2.537 RESID 222 (P): CA 63.236 63.236 63.641 -0.405 RESID 222 (P): CB 32.283 32.283 31.918 0.365 RESID 223 (G): N 108.858 108.858 107.594 1.264 RESID 223 (G): C 171.515 171.515 174.215 -2.700 RESID 223 (G): CA 45.372 45.372 44.974 0.398 RESID 223 (G): H 8.399 8.399 8.112 0.287 RESID 224 (L): N 121.511 121.511 119.531 1.980 RESID 224 (L): HA 4.355 4.355 4.752 -0.397 RESID 224 (L): C 174.390 174.390 175.288 -0.898 RESID 224 (L): CA 55.296 55.296 54.629 0.667 RESID 224 (L): CB 42.614 42.614 42.437 0.177 RESID 224 (L): H 8.077 8.077 7.645 0.432 RESID 225 (D): N 121.091 121.091 117.769 3.322 RESID 225 (D): HA 4.604 4.604 4.572 0.032 RESID 225 (D): C 172.452 172.452 176.508 -4.056 RESID 225 (D): CA 54.462 54.462 55.071 -0.609 RESID 225 (D): CB 41.353 41.353 41.474 -0.121 RESID 225 (D): H 8.411 8.411 8.371 0.040 N HA C CA CB H RESID 53 (G): -2.449 ----- -1.948 0.179 ----- -0.191 RESID 54 (F): 3.162 -0.377 -2.025 2.028 0.049 0.613 RESID 55 (P): ----- 0.118 -1.769 0.705 1.441 ----- RESID 56 (T): -7.361 -0.079 -1.969 -0.851 0.951 0.199 RESID 57 (S): -4.479 -0.220 -2.508 1.662 -0.895 0.028 RESID 58 (E): -0.117 0.099 -1.396 1.825 1.799 -0.201 RESID 59 (D): 0.130 0.061 -2.355 0.643 0.500 0.641 RESID 60 (F): -1.318 -0.156 -3.261 1.413 -0.513 -0.062 RESID 61 (T): 5.521 -0.158 -2.579 0.335 1.397 -0.213 RESID 62 (P): ----- -0.227 -2.596 0.482 0.293 ----- RESID 63 (K): -1.631 0.132 -3.433 -1.487 1.049 -0.007 RESID 64 (E): 1.088 -0.103 -2.165 1.123 3.015 0.179 RESID 65 (G): 1.308 ----- -2.546 0.650 ----- 1.010 RESID 66 (S): 1.060 0.153 -2.006 1.821 0.048 -0.034 RESID 67 (P): ----- 0.254 -1.320 0.911 -0.312 ----- RESID 68 (Y): 2.401 0.022 -3.078 0.951 -0.791 -0.013 RESID 69 (E): 1.202 -0.238 -3.781 -0.185 -0.746 -1.604 RESID 70 (A): 2.447 -0.344 -2.207 1.707 -0.445 -0.343 RESID 71 (P): ----- 0.272 -2.775 -2.825 -0.005 ----- RESID 72 (V): 8.175 -0.024 -2.427 -0.687 0.380 0.474 RESID 73 (Y): 7.983 -0.167 -2.743 1.585 -0.337 0.767 RESID 74 (I): 4.188 0.188 -3.751 -1.079 0.547 -0.669 RESID 75 (P): ----- -0.247 -2.179 -1.042 0.278 ----- RESID 76 (E): -0.291 0.020 -3.095 -1.546 0.678 0.491 RESID 77 (D): 5.983 0.047 -2.161 -0.208 -0.034 -0.001 RESID 78 (I): 1.405 0.053 -3.317 0.144 1.403 -0.049 RESID 79 (P): ----- -0.232 -2.884 0.472 -1.515 ----- RESID 80 (I): 4.274 -0.587 -3.466 0.729 2.467 -0.081 RESID 81 (P): ----- -0.230 -4.988 0.664 0.264 ----- RESID 82 (A): -4.787 0.294 -3.109 -0.492 0.379 -0.375 RESID 83 (D): -4.410 -0.045 -5.112 -2.207 -0.332 -0.279 RESID 84 (F): 1.663 0.681 -3.966 -0.560 1.752 0.519 RESID 85 (E): -3.141 0.135 -2.591 0.091 -0.532 0.621 RESID 86 (L): -0.113 0.789 -1.210 -0.726 -2.128 0.135 RESID 87 (R): -3.677 -0.437 -2.444 0.834 -1.565 -0.098 RESID 88 (E): 0.398 -0.420 -2.141 1.504 0.289 -0.252 RESID 89 (S): 0.733 -0.789 ----- -2.654 -0.834 0.355 RESID 90 (S): ----- ----- -1.341 3.408 -0.203 0.327 RESID 91 (I): 9.478 ----- ----- -2.909 -1.612 0.698 RESID 92 (P): ----- 0.028 -1.431 0.033 -0.136 ----- RESID 93 (G): 0.344 ----- -1.797 0.829 ----- 0.279 RESID 94 (A): -2.046 -0.459 -2.614 1.520 -0.900 0.107 RESID 95 (G): -0.490 ----- -2.237 -0.955 ----- -0.166 RESID 96 (L): 3.307 -0.536 -1.272 1.010 1.424 1.375 RESID 97 (G): 4.839 ----- -2.971 -1.020 ----- 0.592 RESID 98 (V): 4.791 0.327 -3.347 1.937 0.304 0.626 RESID 99 (W): 2.727 -0.147 -1.524 -0.343 -1.396 0.555 RESID 100 (A): -1.681 -0.177 0.288 1.894 -0.111 0.128 RESID 101 (K): -1.565 0.313 -3.355 -0.012 -0.141 0.476 RESID 102 (R): 1.496 0.020 -5.153 -0.093 -0.307 0.308 RESID 103 (K): -3.724 0.148 -0.932 0.720 1.695 -0.218 RESID 104 (M): 3.091 -0.320 -2.950 -1.278 0.322 1.470 RESID 105 (E): 4.552 -0.289 -1.589 0.250 -0.366 0.012 RESID 106 (A): -0.011 -0.397 -2.876 -0.216 -0.837 -0.078 RESID 107 (G): -0.733 ----- -2.177 -0.076 ----- 0.114 RESID 108 (E): 0.718 -0.161 -2.686 3.212 -0.263 0.430 RESID 109 (R): 0.282 -0.040 -2.939 -0.020 0.946 0.109 RESID 110 (L): 0.517 0.236 -3.405 0.755 2.031 0.218 RESID 111 (G): 0.575 ----- -2.906 -1.054 ----- 0.710 RESID 112 (P): ----- -0.816 ----- 0.196 3.326 ----- RESID 113 (C): -4.057 0.094 -2.355 -2.434 0.399 0.569 RESID 114 (V): 4.007 -0.286 ----- 1.189 -0.709 0.553 RESID 115 (V): -6.898 -0.370 -2.515 0.911 0.574 -0.347 RESID 116 (V): -2.121 0.551 -2.758 -3.221 2.279 0.194 RESID 117 (P): ----- 0.013 -2.401 0.036 -0.472 ----- RESID 118 (R): 1.920 -0.226 -4.007 1.853 -0.338 -0.481 RESID 119 (A): 1.946 0.139 -3.521 -1.622 1.073 -0.370 RESID 120 (A): 3.472 -0.009 -1.944 0.897 1.283 -0.047 RESID 121 (A): 1.943 -0.595 -1.765 0.961 -0.386 1.072 RESID 122 (K): -2.491 -0.090 -3.476 0.120 -0.082 0.300 RESID 123 (E): 3.542 -0.283 -2.908 -0.762 -0.540 0.187 RESID 124 (T): 1.757 -0.375 -2.407 -0.528 0.569 -0.052 RESID 125 (D): 0.912 -0.003 -2.959 -2.844 0.021 -0.098 RESID 126 (F): 10.360 -0.893 -1.135 2.044 -2.858 0.535 RESID 127 (G): 3.915 ----- -3.413 -0.065 ----- -0.411 RESID 128 (W): -1.157 0.202 -2.555 -2.955 1.266 -0.776 RESID 129 (E): 5.125 -0.069 -3.012 1.310 1.074 1.268 RESID 130 (Q): 3.760 -0.206 -3.598 0.018 -1.589 0.358 RESID 131 (I): 6.096 -0.377 -0.790 1.160 -0.709 -0.353 RESID 132 (L): 7.841 -0.363 -0.662 -0.240 -2.341 0.206 RESID 133 (T): 1.602 -0.385 -2.740 -1.007 0.443 -0.151 RESID 134 (D): 2.872 -0.079 -2.731 -0.118 -0.548 0.533 RESID 135 (V): -0.027 0.514 -1.467 -1.172 2.398 -0.039 RESID 136 (E): 5.345 -0.195 -2.697 1.259 -0.188 0.368 RESID 137 (V): 3.521 0.054 -1.933 -1.285 0.849 -0.227 RESID 138 (S): 5.658 -0.206 -2.397 0.748 0.281 0.841 RESID 139 (P): ----- -0.055 -2.376 0.425 0.165 ----- RESID 140 (Q): -5.570 -0.021 -3.599 -1.256 0.578 0.497 RESID 141 (E): 3.830 0.349 -4.303 -1.558 0.750 0.117 RESID 142 (G): 2.911 ----- -3.936 -0.545 ----- -0.127 RESID 143 (C): 0.153 0.303 -2.855 -3.235 0.618 -0.188 RESID 144 (I): 2.530 0.427 -0.780 -0.633 3.252 0.139 RESID 145 (T): -1.468 -0.184 -2.444 0.176 0.377 0.037 RESID 146 (K): -3.108 -0.121 -2.613 -0.443 0.017 -0.381 RESID 147 (I): 2.326 0.105 -2.305 -0.417 0.966 0.224 RESID 148 (S): 0.783 -0.251 -2.467 1.270 -1.277 -0.022 RESID 149 (E): 1.152 -0.026 -2.182 -0.307 0.387 -0.150 RESID 150 (D): -3.996 0.070 -2.654 -0.966 0.304 -0.426 RESID 151 (L): 6.033 -0.240 -1.380 0.754 -0.959 0.196 RESID 152 (G): 3.015 ----- -3.435 0.156 ----- -0.349 RESID 153 (S): -0.986 -0.072 -3.038 -1.269 0.369 -0.430 RESID 154 (E): 4.173 -0.170 -0.695 1.917 -0.949 0.707 RESID 155 (K): 1.124 -0.174 -1.445 1.579 1.784 0.085 RESID 156 (F): 0.217 0.353 -3.348 0.518 0.054 0.323 RESID 157 (C): -2.412 -0.181 -3.990 0.335 3.423 -0.614 RESID 158 (V): -1.806 0.331 -3.359 -2.781 0.859 -0.260 RESID 159 (D): 6.869 -0.082 -1.150 -0.488 -0.506 0.355 RESID 160 (A): 5.072 -0.596 -1.249 0.878 -0.237 0.175 RESID 161 (N): -5.093 -0.223 -1.985 -0.549 1.800 -0.178 RESID 162 (Q): 2.879 -0.541 -1.920 -0.503 -1.493 -0.163 RESID 163 (A): 5.134 -0.381 -2.150 0.654 -1.371 0.714 RESID 164 (G): -1.026 ----- -3.714 -0.477 ----- -0.411 RESID 165 (A): -0.869 0.294 -2.485 -0.784 0.973 -0.040 RESID 166 (G): 0.324 ----- -3.267 -0.670 ----- -0.180 RESID 167 (S): -1.381 0.043 -3.409 -0.905 0.810 -0.466 RESID 168 (W): 1.098 -0.219 -4.554 -0.349 -0.617 -0.467 RESID 169 (L): -2.054 -0.091 -2.429 0.553 0.659 -0.268 RESID 170 (K): 0.453 -0.158 -3.612 -0.074 0.113 -0.169 RESID 171 (Y): 1.119 -0.261 -4.171 0.087 -0.452 0.022 RESID 172 (I): -2.747 -0.275 -0.961 1.627 0.329 -0.438 RESID 173 (R): 3.287 -0.352 ----- ----- ----- 0.747 RESID 174 (V): -2.278 0.403 -2.624 -1.592 0.537 -0.714 RESID 175 (A): 0.111 -0.083 -3.082 -0.977 0.282 0.068 RESID 176 (C): 2.425 0.010 -1.948 2.567 1.764 0.641 RESID 177 (S): -2.314 -0.080 -2.343 -0.714 -0.926 0.427 RESID 178 (C): ----- -0.354 ----- 0.397 -0.542 -0.199 RESID 179 (D): 0.638 -0.122 ----- -0.114 0.017 0.012 RESID 180 (D): -0.932 0.101 -3.460 -1.130 0.464 -0.513 RESID 181 (Q): -1.032 -0.415 -2.052 -0.074 0.412 -0.545 RESID 182 (N): -3.543 -0.167 ----- 0.770 0.401 0.567 RESID 183 (L): 3.033 0.229 ----- -0.220 4.377 0.413 RESID 184 (T): -0.283 -0.492 -2.502 -0.436 -0.956 1.063 RESID 185 (M): 0.455 0.495 -1.486 1.114 -1.446 0.507 RESID 186 (C): -2.924 -0.177 -4.241 -1.159 -0.110 0.642 RESID 187 (Q): -5.010 0.469 -1.905 -0.601 0.477 0.271 RESID 188 (I): -0.958 -0.204 -1.985 0.160 -0.380 -0.445 RESID 189 (S): 0.531 -0.250 ----- -0.168 -0.368 0.065 RESID 190 (E): 3.693 0.161 -1.968 -0.463 0.814 -0.231 RESID 191 (Q): 1.460 -0.314 -2.535 0.997 -0.053 0.345 RESID 192 (I): -2.473 0.663 -2.027 -0.916 1.216 -0.112 RESID 193 (Y): -1.806 -0.413 -3.053 0.686 -0.399 0.667 RESID 194 (Y): -3.629 0.811 -2.070 -1.111 0.718 0.386 RESID 195 (K): -0.018 -0.150 -1.780 0.807 -0.623 1.096 RESID 196 (V): 4.261 0.043 -0.643 2.913 -0.895 0.960 RESID 197 (I): 1.113 0.311 -3.842 -0.016 1.175 -0.038 RESID 198 (K): 3.989 -0.042 -5.535 1.222 0.747 0.106 RESID 199 (D): -1.165 0.138 -1.771 1.037 -0.321 -0.258 RESID 200 (I): 3.822 -0.333 -1.175 1.312 -0.399 0.878 RESID 201 (E): -2.593 -0.062 -3.951 0.114 0.186 -0.259 RESID 202 (P): ----- -0.584 -1.398 -0.507 -1.357 ----- RESID 203 (G): 1.722 ----- -1.753 0.197 ----- 0.009 RESID 204 (E): -0.064 0.203 -2.431 0.889 -0.287 0.023 RESID 205 (E): -0.673 -1.330 -1.572 0.548 -2.084 -0.681 RESID 206 (L): 1.909 -0.263 -2.521 2.385 -1.431 0.617 RESID 207 (L): 1.309 0.944 ----- 0.690 4.128 1.388 RESID 208 (V): 3.661 0.693 -0.815 -0.839 -0.866 0.351 RESID 209 (H): -1.324 -0.529 ----- 3.856 4.030 -0.852 RESID 210 (V): 0.699 -0.221 ----- 2.964 -1.397 -0.756 RESID 211 (K): 1.589 0.112 -3.017 -2.607 0.677 -0.177 RESID 212 (E): 6.370 -0.206 -1.486 1.323 0.170 0.317 RESID 213 (G): 2.280 ----- -1.962 -0.026 ----- 0.125 RESID 214 (V): -4.493 -0.160 -1.387 -1.881 0.452 -0.517 RESID 215 (Y): 4.681 0.024 -2.302 -3.751 0.679 -0.267 RESID 216 (P): ----- -0.141 -3.656 0.312 -0.275 ----- RESID 217 (L): 2.956 0.017 -3.859 0.199 1.318 -0.231 RESID 218 (G): 3.932 ----- -3.371 -0.074 ----- -0.031 RESID 219 (T): 1.369 -0.327 -2.518 1.092 0.857 0.524 RESID 220 (V): 1.478 -0.143 -3.524 0.304 -0.130 1.135 RESID 221 (P): ----- 0.190 ----- -3.919 0.939 ----- RESID 222 (P): ----- 0.125 -2.537 -0.405 0.365 ----- RESID 223 (G): 1.264 ----- -2.700 0.398 ----- 0.287 RESID 224 (L): 1.980 -0.397 -0.898 0.667 0.177 0.432 RESID 225 (D): 3.322 0.032 -4.056 -0.609 -0.121 0.040 DATA CS_STAT_INFO N RMS: 3.368 ppm Count: 156 Average Difference: -0.995 +/- 3.228 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 188 Average Difference: 0.043 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 2.733 ppm Count: 160 Average Difference: 2.548 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 173 Average Difference: -0.036 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 157 Average Difference: -0.233 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 158 Average Difference: -0.123 +/- 0.489 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.319 0.111 RESID 52 (S): C 172.144 172.144 174.333 -2.189 RESID 52 (S): CA 58.527 58.527 58.501 0.026 RESID 52 (S): CB 63.946 63.946 63.074 0.872 RESID 53 (G): N 110.774 110.774 106.480 4.294 RESID 53 (G): C 170.744 170.744 174.224 -3.480 RESID 53 (G): CA 45.110 45.110 44.844 0.266 RESID 53 (G): H 8.471 8.471 8.192 0.279 RESID 54 (F): N 120.775 120.775 120.761 0.014 RESID 54 (F): HA 4.640 4.640 4.679 -0.039 RESID 54 (F): C 171.437 171.437 174.345 -2.908 RESID 54 (F): CA 55.790 55.790 58.514 -2.724 RESID 54 (F): CB 39.224 39.224 39.085 0.139 RESID 54 (F): H 8.047 8.047 8.188 -0.141 RESID 55 (P): HA 4.479 4.479 4.363 0.116 RESID 55 (P): C 174.390 174.390 176.117 -1.727 RESID 55 (P): CA 63.452 63.452 63.139 0.313 RESID 55 (P): CB 32.207 32.207 31.366 0.841 RESID 56 (T): N 113.925 113.925 117.267 -3.342 RESID 56 (T): HA 4.340 4.340 4.498 -0.158 RESID 56 (T): C 172.146 172.146 173.513 -1.367 RESID 56 (T): CA 61.752 61.752 61.729 0.023 RESID 56 (T): CB 70.179 70.179 69.926 0.253 RESID 56 (T): H 8.264 8.264 7.934 0.330 RESID 57 (S): N 117.375 117.375 118.341 -0.966 RESID 57 (S): HA 4.438 4.438 4.587 -0.149 RESID 57 (S): C 172.095 172.095 173.136 -1.041 RESID 57 (S): CA 58.676 58.676 57.943 0.733 RESID 57 (S): CB 63.957 63.957 63.469 0.488 RESID 57 (S): H 8.323 8.323 8.369 -0.046 RESID 58 (E): N 122.504 122.504 122.867 -0.363 RESID 58 (E): HA 4.233 4.233 4.068 0.165 RESID 58 (E): C 173.336 173.336 175.671 -2.335 RESID 58 (E): CA 56.854 56.854 55.952 0.902 RESID 58 (E): CB 30.463 30.463 28.375 2.088 RESID 58 (E): H 8.449 8.449 7.931 0.518 RESID 59 (D): N 120.563 120.563 123.047 -2.484 RESID 59 (D): HA 4.521 4.521 4.445 0.076 RESID 59 (D): C 173.225 173.225 175.206 -1.981 RESID 59 (D): CA 54.406 54.406 53.651 0.755 RESID 59 (D): CB 41.335 41.335 41.573 -0.238 RESID 59 (D): H 8.167 8.167 7.762 0.405 RESID 60 (F): N 120.793 120.793 117.200 3.593 RESID 60 (F): HA 4.626 4.626 4.747 -0.121 RESID 60 (F): C 172.838 172.838 175.537 -2.699 RESID 60 (F): CA 57.735 57.735 57.242 0.493 RESID 60 (F): CB 39.727 39.727 41.337 -1.611 RESID 60 (F): H 8.088 8.088 8.444 -0.356 RESID 61 (T): N 119.640 119.640 120.895 -1.255 RESID 61 (T): HA 4.491 4.491 4.659 -0.168 RESID 61 (T): C 169.676 169.676 173.156 -3.480 RESID 61 (T): CA 59.981 59.981 60.295 -0.315 RESID 61 (T): CB 70.028 70.028 69.099 0.929 RESID 61 (T): H 8.018 8.018 8.283 -0.265 RESID 62 (P): HA 4.329 4.329 4.660 -0.331 RESID 62 (P): C 174.240 174.240 176.820 -2.580 RESID 62 (P): CA 63.183 63.183 62.648 0.535 RESID 62 (P): CB 32.342 32.342 31.209 1.133 RESID 63 (K): N 122.264 122.264 121.020 1.244 RESID 63 (K): HA 4.272 4.272 4.171 0.101 RESID 63 (K): C 174.038 174.038 176.138 -2.100 RESID 63 (K): CA 56.222 56.222 57.394 -1.172 RESID 63 (K): CB 33.296 33.296 32.612 0.684 RESID 63 (K): H 8.444 8.444 7.992 0.452 RESID 64 (E): N 122.351 122.351 119.993 2.358 RESID 64 (E): HA 4.258 4.258 4.190 0.068 RESID 64 (E): C 174.233 174.233 176.715 -2.482 RESID 64 (E): CA 56.873 56.873 56.679 0.194 RESID 64 (E): CB 30.414 30.414 29.476 0.938 RESID 64 (E): H 8.480 8.480 7.798 0.682 RESID 65 (G): N 110.469 110.469 114.385 -3.916 RESID 65 (G): C 171.200 171.200 174.214 -3.014 RESID 65 (G): CA 45.165 45.165 45.591 -0.426 RESID 65 (G): H 8.469 8.469 8.875 -0.406 RESID 66 (S): N 116.744 116.744 114.455 2.289 RESID 66 (S): HA 4.764 4.764 4.892 -0.128 RESID 66 (S): C 170.460 170.460 172.513 -2.053 RESID 66 (S): CA 56.478 56.478 55.970 0.508 RESID 66 (S): CB 63.693 63.693 63.855 -0.162 RESID 66 (S): H 8.201 8.201 7.669 0.532 RESID 67 (P): HA 4.386 4.386 4.117 0.269 RESID 67 (P): C 173.857 173.857 175.802 -1.945 RESID 67 (P): CA 63.281 63.281 64.174 -0.893 RESID 67 (P): CB 32.098 32.098 32.047 0.050 RESID 68 (Y): N 120.095 120.095 113.469 6.626 RESID 68 (Y): HA 4.492 4.492 4.538 -0.046 RESID 68 (Y): C 172.715 172.715 176.324 -3.609 RESID 68 (Y): CA 58.093 58.093 57.434 0.659 RESID 68 (Y): CB 39.015 39.015 41.292 -2.277 RESID 68 (Y): H 8.082 8.082 7.455 0.627 RESID 69 (E): N 123.930 123.930 118.158 5.772 RESID 69 (E): HA 4.215 4.215 3.973 0.242 RESID 69 (E): C 172.254 172.254 175.832 -3.578 RESID 69 (E): CA 55.675 55.675 59.094 -3.419 RESID 69 (E): CB 31.093 31.093 29.314 1.779 RESID 69 (E): H 7.923 7.923 9.393 -1.470 RESID 70 (A): N 127.077 127.077 120.831 6.246 RESID 70 (A): HA 4.451 4.451 5.121 -0.670 RESID 70 (A): C 172.765 172.765 175.186 -2.421 RESID 70 (A): CA 50.567 50.567 51.080 -0.513 RESID 70 (A): CB 18.263 18.263 19.096 -0.833 RESID 70 (A): H 8.181 8.181 8.091 0.090 RESID 71 (P): HA 4.359 4.359 4.513 -0.154 RESID 71 (P): C 173.821 173.821 177.219 -3.398 RESID 71 (P): CA 62.961 62.961 64.169 -1.208 RESID 71 (P): CB 32.176 32.176 32.615 -0.439 RESID 72 (V): N 120.354 120.354 117.118 3.236 RESID 72 (V): HA 4.016 4.016 3.895 0.121 RESID 72 (V): C 172.842 172.842 176.489 -3.647 RESID 72 (V): CA 62.143 62.143 63.730 -1.587 RESID 72 (V): CB 33.027 33.027 32.136 0.891 RESID 72 (V): H 8.086 8.086 7.896 0.190 RESID 73 (Y): N 125.130 125.130 117.874 7.256 RESID 73 (Y): HA 4.618 4.618 4.709 -0.091 RESID 73 (Y): C 171.991 171.991 174.908 -2.917 RESID 73 (Y): CA 57.616 57.616 57.147 0.469 RESID 73 (Y): CB 39.321 39.321 40.886 -1.565 RESID 73 (Y): H 8.282 8.282 7.959 0.323 RESID 74 (I): N 126.556 126.556 122.910 3.646 RESID 74 (I): HA 4.371 4.371 4.388 -0.017 RESID 74 (I): C 171.383 171.383 174.870 -3.487 RESID 74 (I): CA 58.034 58.034 58.616 -0.582 RESID 74 (I): CB 38.997 38.997 38.288 0.709 RESID 74 (I): H 8.070 8.070 8.827 -0.757 RESID 75 (P): HA 4.200 4.200 4.535 -0.335 RESID 75 (P): C 174.350 174.350 176.301 -1.951 RESID 75 (P): CA 63.424 63.424 63.057 0.367 RESID 75 (P): CB 32.296 32.296 31.236 1.060 RESID 76 (E): N 120.037 120.037 118.180 1.857 RESID 76 (E): HA 4.190 4.190 4.184 0.006 RESID 76 (E): C 173.531 173.531 177.301 -3.770 RESID 76 (E): CA 57.027 57.027 57.822 -0.795 RESID 76 (E): CB 30.427 30.427 30.001 0.426 RESID 76 (E): H 8.437 8.437 7.976 0.461 RESID 77 (D): N 120.575 120.575 118.637 1.938 RESID 77 (D): HA 4.588 4.588 4.591 -0.003 RESID 77 (D): C 173.044 173.044 176.875 -3.831 RESID 77 (D): CA 54.336 54.336 55.296 -0.960 RESID 77 (D): CB 41.020 41.020 41.757 -0.737 RESID 77 (D): H 8.335 8.335 7.886 0.449 RESID 78 (I): N 122.111 122.111 117.359 4.752 RESID 78 (I): HA 4.455 4.455 4.419 0.036 RESID 78 (I): C 171.247 171.247 174.043 -2.796 RESID 78 (I): CA 58.394 58.394 58.262 0.132 RESID 78 (I): CB 39.184 39.184 37.287 1.897 RESID 78 (I): H 7.719 7.719 7.450 0.269 RESID 79 (P): HA 4.463 4.463 4.625 -0.162 RESID 79 (P): C 173.022 173.022 175.733 -2.711 RESID 79 (P): CA 62.999 62.999 62.740 0.259 RESID 79 (P): CB 31.525 31.525 31.858 -0.333 RESID 80 (I): N 123.157 123.157 120.886 2.271 RESID 80 (I): HA 4.274 4.274 4.702 -0.428 RESID 80 (I): C 170.580 170.580 173.780 -3.200 RESID 80 (I): CA 57.508 57.508 57.201 0.307 RESID 80 (I): CB 41.706 41.706 39.403 2.303 RESID 80 (I): H 8.064 8.064 8.016 0.048 RESID 81 (P): HA 4.302 4.302 4.476 -0.174 RESID 81 (P): C 173.267 173.267 177.453 -4.186 RESID 81 (P): CA 63.302 63.302 62.747 0.555 RESID 81 (P): CB 32.515 32.515 32.231 0.284 RESID 82 (A): N 120.041 120.041 125.407 -5.366 RESID 82 (A): HA 4.109 4.109 3.894 0.215 RESID 82 (A): C 174.993 174.993 177.708 -2.715 RESID 82 (A): CA 54.203 54.203 54.676 -0.473 RESID 82 (A): CB 18.889 18.889 18.465 0.424 RESID 82 (A): H 8.198 8.198 8.508 -0.310 RESID 83 (D): N 112.789 112.789 116.468 -3.679 RESID 83 (D): HA 4.058 4.058 4.157 -0.099 RESID 83 (D): C 170.378 170.378 175.040 -4.662 RESID 83 (D): CA 54.467 54.467 56.673 -2.206 RESID 83 (D): CB 40.043 40.043 40.736 -0.693 RESID 83 (D): H 7.979 7.979 7.760 0.219 RESID 84 (F): N 116.398 116.398 114.773 1.625 RESID 84 (F): HA 5.321 5.321 4.723 0.598 RESID 84 (F): C 170.082 170.082 174.816 -4.734 RESID 84 (F): CA 55.924 55.924 56.278 -0.354 RESID 84 (F): CB 43.805 43.805 41.570 2.235 RESID 84 (F): H 7.815 7.815 7.448 0.367 RESID 85 (E): N 114.685 114.685 121.326 -6.641 RESID 85 (E): HA 4.749 4.749 4.678 0.071 RESID 85 (E): C 171.666 171.666 174.524 -2.858 RESID 85 (E): CA 54.438 54.438 54.388 0.050 RESID 85 (E): CB 33.788 33.788 33.594 0.193 RESID 85 (E): H 8.975 8.975 9.056 -0.081 RESID 86 (L): N 123.010 123.010 126.412 -3.402 RESID 86 (L): HA 5.643 5.643 4.543 1.100 RESID 86 (L): C 174.140 174.140 175.336 -1.196 RESID 86 (L): CA 53.490 53.490 54.143 -0.653 RESID 86 (L): CB 43.065 43.065 43.998 -0.933 RESID 86 (L): H 8.676 8.676 8.570 0.106 RESID 87 (R): N 119.397 119.397 121.424 -2.027 RESID 87 (R): HA 4.443 4.443 4.722 -0.279 RESID 87 (R): C 173.059 173.059 174.705 -1.646 RESID 87 (R): CA 55.249 55.249 54.520 0.729 RESID 87 (R): CB 32.472 32.472 32.056 0.416 RESID 87 (R): H 8.625 8.625 7.838 0.787 RESID 88 (E): N 124.841 124.841 124.264 0.577 RESID 88 (E): HA 4.040 4.040 4.762 -0.722 RESID 88 (E): C 173.449 173.449 177.026 -3.577 RESID 88 (E): CA 59.203 59.203 56.881 2.322 RESID 88 (E): CB 30.222 30.222 30.337 -0.115 RESID 88 (E): H 8.901 8.901 8.433 0.468 RESID 89 (S): N 120.127 120.127 121.967 -1.840 RESID 89 (S): HA 3.839 3.839 4.626 -0.787 RESID 89 (S): CA 56.325 56.325 58.998 -2.673 RESID 89 (S): CB 63.971 63.971 64.126 -0.156 RESID 89 (S): H 9.243 9.243 8.879 0.364 RESID 90 (S): C 172.661 172.661 174.280 -1.619 RESID 90 (S): CA 60.661 60.661 56.834 3.827 RESID 90 (S): CB 64.349 64.349 64.708 -0.359 RESID 90 (S): H 8.819 8.819 7.713 1.106 RESID 91 (I): N 128.603 128.603 118.696 9.907 RESID 91 (I): CA 56.852 56.852 60.113 -3.261 RESID 91 (I): CB 35.456 35.456 37.157 -1.701 RESID 91 (I): H 9.136 9.136 8.580 0.556 RESID 92 (P): HA 4.363 4.363 4.399 -0.036 RESID 92 (P): C 175.824 175.824 177.317 -1.493 RESID 92 (P): CA 64.222 64.222 64.602 -0.380 RESID 92 (P): CB 31.742 31.742 31.508 0.234 RESID 93 (G): N 112.339 112.339 111.553 0.786 RESID 93 (G): C 172.267 172.267 174.193 -1.926 RESID 93 (G): CA 45.870 45.870 45.460 0.410 RESID 93 (G): H 8.867 8.867 8.708 0.159 RESID 94 (A): N 122.525 122.525 123.201 -0.676 RESID 94 (A): HA 4.183 4.183 4.551 -0.368 RESID 94 (A): C 174.910 174.910 176.381 -1.471 RESID 94 (A): CA 54.196 54.196 52.420 1.776 RESID 94 (A): CB 19.762 19.762 21.066 -1.304 RESID 94 (A): H 7.717 7.717 7.703 0.014 RESID 95 (G): N 105.191 105.191 105.692 -0.501 RESID 95 (G): C 170.989 170.989 173.327 -2.338 RESID 95 (G): CA 44.292 44.292 44.793 -0.501 RESID 95 (G): H 8.240 8.240 8.336 -0.096 RESID 96 (L): N 123.649 123.649 119.167 4.482 RESID 96 (L): HA 4.108 4.108 4.688 -0.580 RESID 96 (L): C 173.988 173.988 175.696 -1.708 RESID 96 (L): CA 55.745 55.745 54.189 1.556 RESID 96 (L): CB 43.589 43.589 42.163 1.426 RESID 96 (L): H 8.738 8.738 7.346 1.392 RESID 97 (G): N 109.780 109.780 106.648 3.132 RESID 97 (G): C 169.167 169.167 172.542 -3.375 RESID 97 (G): CA 43.700 43.700 45.611 -1.911 RESID 97 (G): H 8.817 8.817 8.217 0.600 RESID 98 (V): N 118.981 118.981 116.267 2.714 RESID 98 (V): HA 4.758 4.758 5.043 -0.285 RESID 98 (V): C 171.337 171.337 174.497 -3.160 RESID 98 (V): CA 62.239 62.239 59.817 2.422 RESID 98 (V): CB 33.959 33.959 35.406 -1.446 RESID 98 (V): H 8.789 8.789 8.167 0.622 RESID 99 (W): N 127.030 127.030 126.505 0.525 RESID 99 (W): HA 5.021 5.021 5.207 -0.185 RESID 99 (W): C 173.710 173.710 176.042 -2.332 RESID 99 (W): CA 55.577 55.577 56.139 -0.562 RESID 99 (W): CB 30.688 30.688 29.623 1.065 RESID 99 (W): H 9.475 9.475 9.273 0.202 RESID 100 (A): N 124.398 124.398 128.306 -3.908 RESID 100 (A): HA 4.596 4.596 4.573 0.023 RESID 100 (A): C 177.712 177.712 177.903 -0.191 RESID 100 (A): CA 53.541 53.541 52.646 0.895 RESID 100 (A): CB 19.977 19.977 19.229 0.748 RESID 100 (A): H 8.891 8.891 8.968 -0.077 RESID 101 (K): N 120.235 120.235 124.193 -3.958 RESID 101 (K): HA 4.503 4.503 4.308 0.195 RESID 101 (K): C 172.284 172.284 175.884 -3.600 RESID 101 (K): CA 56.091 56.091 56.251 -0.160 RESID 101 (K): CB 32.425 32.425 32.410 0.015 RESID 101 (K): H 8.691 8.691 8.223 0.468 RESID 102 (R): N 116.561 116.561 117.575 -1.014 RESID 102 (R): HA 4.602 4.602 4.531 0.071 RESID 102 (R): C 169.909 169.909 174.896 -4.987 RESID 102 (R): CA 53.700 53.700 54.114 -0.414 RESID 102 (R): CB 32.645 32.645 31.941 0.704 RESID 102 (R): H 7.701 7.701 7.563 0.138 RESID 103 (K): N 118.794 118.794 123.052 -4.258 RESID 103 (K): HA 4.626 4.626 4.421 0.205 RESID 103 (K): C 174.856 174.856 175.562 -0.706 RESID 103 (K): CA 56.208 56.208 55.644 0.564 RESID 103 (K): CB 33.104 33.104 31.674 1.430 RESID 103 (K): H 8.233 8.233 8.558 -0.325 RESID 104 (M): N 126.735 126.735 123.351 3.384 RESID 104 (M): HA 4.761 4.761 5.183 -0.422 RESID 104 (M): C 172.149 172.149 175.110 -2.961 RESID 104 (M): CA 53.856 53.856 55.188 -1.332 RESID 104 (M): CB 35.235 35.235 34.751 0.484 RESID 104 (M): H 9.428 9.428 7.948 1.480 RESID 105 (E): N 122.936 122.936 119.861 3.075 RESID 105 (E): HA 4.487 4.487 4.759 -0.272 RESID 105 (E): C 173.409 173.409 174.886 -1.477 RESID 105 (E): CA 54.831 54.831 54.469 0.362 RESID 105 (E): CB 32.214 32.214 32.585 -0.371 RESID 105 (E): H 9.056 9.056 9.242 -0.186 RESID 106 (A): N 122.378 122.378 122.431 -0.053 RESID 106 (A): HA 3.587 3.587 3.997 -0.410 RESID 106 (A): C 175.534 175.534 178.511 -2.977 RESID 106 (A): CA 53.751 53.751 53.622 0.129 RESID 106 (A): CB 17.499 17.499 18.198 -0.699 RESID 106 (A): H 8.491 8.491 8.588 -0.097 RESID 107 (G): N 111.815 111.815 113.261 -1.446 RESID 107 (G): C 172.387 172.387 174.182 -1.795 RESID 107 (G): CA 44.818 44.818 44.844 -0.026 RESID 107 (G): H 8.969 8.969 8.798 0.171 RESID 108 (E): N 121.862 121.862 121.233 0.629 RESID 108 (E): HA 4.209 4.209 4.475 -0.266 RESID 108 (E): C 172.323 172.323 174.625 -2.302 RESID 108 (E): CA 59.041 59.041 55.443 3.598 RESID 108 (E): CB 30.801 30.801 30.988 -0.187 RESID 108 (E): H 7.978 7.978 7.706 0.272 RESID 109 (R): N 120.380 120.380 120.272 0.108 RESID 109 (R): HA 5.452 5.452 5.399 0.053 RESID 109 (R): C 172.971 172.971 175.520 -2.549 RESID 109 (R): CA 54.884 54.884 55.037 -0.153 RESID 109 (R): CB 34.180 34.180 33.303 0.877 RESID 109 (R): H 8.607 8.607 8.550 0.057 RESID 110 (L): N 122.879 122.879 124.814 -1.935 RESID 110 (L): HA 5.020 5.020 4.882 0.138 RESID 110 (L): C 172.972 172.972 176.408 -3.436 RESID 110 (L): CA 53.961 53.961 53.472 0.489 RESID 110 (L): CB 45.416 45.416 43.316 2.100 RESID 110 (L): H 9.389 9.389 9.278 0.111 RESID 111 (G): N 108.477 108.477 108.597 -0.120 RESID 111 (G): C 168.520 168.520 171.457 -2.937 RESID 111 (G): CA 43.599 43.599 44.958 -1.359 RESID 111 (G): H 8.877 8.877 8.281 0.596 RESID 112 (P): HA 3.858 3.858 3.931 -0.073 RESID 112 (P): CA 62.473 62.473 62.181 0.292 RESID 112 (P): CB 35.305 35.305 31.623 3.682 RESID 113 (C): N 118.717 118.717 123.911 -5.194 RESID 113 (C): HA 4.290 4.290 4.063 0.227 RESID 113 (C): C 171.349 171.349 173.990 -2.641 RESID 113 (C): CA 58.331 58.331 59.358 -1.027 RESID 113 (C): CB 28.656 28.656 25.727 2.929 RESID 113 (C): H 8.701 8.701 8.178 0.523 RESID 114 (V): N 122.343 122.343 112.127 10.216 RESID 114 (V): HA 4.142 4.142 4.318 -0.176 RESID 114 (V): CA 62.188 62.188 60.728 1.460 RESID 114 (V): CB 32.921 32.921 33.430 -0.509 RESID 114 (V): H 8.237 8.237 7.402 0.835 RESID 115 (V): N 123.058 123.058 122.942 0.116 RESID 115 (V): HA 4.139 4.139 4.050 0.089 RESID 115 (V): C 172.743 172.743 175.127 -2.384 RESID 115 (V): CA 61.879 61.879 62.275 -0.396 RESID 115 (V): CB 33.370 33.370 30.236 3.134 RESID 115 (V): H 8.049 8.049 7.419 0.630 RESID 116 (V): N 124.810 124.810 120.933 3.877 RESID 116 (V): HA 4.390 4.390 3.701 0.689 RESID 116 (V): C 171.398 171.398 174.319 -2.921 RESID 116 (V): CA 59.689 59.689 62.260 -2.571 RESID 116 (V): CB 33.203 33.203 30.436 2.767 RESID 116 (V): H 8.253 8.253 7.776 0.477 RESID 117 (P): HA 4.354 4.354 4.512 -0.158 RESID 117 (P): C 173.835 173.835 176.668 -2.833 RESID 117 (P): CA 62.992 62.992 64.217 -1.225 RESID 117 (P): CB 32.213 32.213 32.239 -0.026 RESID 118 (R): N 121.257 121.257 116.264 4.993 RESID 118 (R): HA 4.225 4.225 4.521 -0.296 RESID 118 (R): C 173.724 173.724 175.052 -1.328 RESID 118 (R): CA 56.202 56.202 54.552 1.650 RESID 118 (R): CB 31.270 31.270 32.231 -0.961 RESID 118 (R): H 8.287 8.287 8.194 0.093 RESID 119 (A): N 124.909 124.909 122.305 2.604 RESID 119 (A): HA 4.240 4.240 4.954 -0.714 RESID 119 (A): C 174.636 174.636 177.543 -2.907 RESID 119 (A): CA 52.548 52.548 51.335 1.213 RESID 119 (A): CB 19.435 19.435 18.802 0.633 RESID 119 (A): H 8.344 8.344 8.570 -0.226 RESID 120 (A): N 123.145 123.145 120.251 2.894 RESID 120 (A): HA 4.237 4.237 4.154 0.083 RESID 120 (A): C 174.814 174.814 176.725 -1.911 RESID 120 (A): CA 52.503 52.503 53.298 -0.795 RESID 120 (A): CB 19.607 19.607 19.127 0.480 RESID 120 (A): H 8.144 8.144 8.358 -0.214 RESID 121 (A): N 122.898 122.898 119.209 3.689 RESID 121 (A): HA 4.276 4.276 4.220 0.056 RESID 121 (A): C 174.877 174.877 176.850 -1.973 RESID 121 (A): CA 52.526 52.526 52.122 0.404 RESID 121 (A): CB 19.652 19.652 19.390 0.262 RESID 121 (A): H 8.175 8.175 7.696 0.479 RESID 122 (K): N 120.199 120.199 118.220 1.979 RESID 122 (K): HA 4.288 4.288 4.681 -0.393 RESID 122 (K): C 174.079 174.079 176.404 -2.325 RESID 122 (K): CA 56.340 56.340 55.161 1.179 RESID 122 (K): CB 33.465 33.465 33.892 -0.427 RESID 122 (K): H 8.270 8.270 7.806 0.464 RESID 123 (E): N 121.574 121.574 119.969 1.605 RESID 123 (E): HA 4.149 4.149 4.176 -0.027 RESID 123 (E): C 174.001 174.001 178.290 -4.289 RESID 123 (E): CA 57.163 57.163 59.200 -2.037 RESID 123 (E): CB 30.195 30.195 30.279 -0.084 RESID 123 (E): H 8.510 8.510 8.718 -0.208 RESID 124 (T): N 112.720 112.720 109.790 2.930 RESID 124 (T): HA 4.237 4.237 4.393 -0.156 RESID 124 (T): C 171.486 171.486 175.417 -3.931 RESID 124 (T): CA 61.710 61.710 62.481 -0.771 RESID 124 (T): CB 69.961 69.961 68.535 1.426 RESID 124 (T): H 7.874 7.874 7.747 0.127 RESID 125 (D): N 122.220 122.220 123.785 -1.565 RESID 125 (D): HA 4.531 4.531 4.418 0.113 RESID 125 (D): C 173.272 173.272 175.868 -2.596 RESID 125 (D): CA 54.486 54.486 57.253 -2.767 RESID 125 (D): CB 41.310 41.310 41.477 -0.167 RESID 125 (D): H 8.138 8.138 8.658 -0.520 RESID 126 (F): N 120.262 120.262 110.798 9.464 RESID 126 (F): HA 4.494 4.494 4.791 -0.297 RESID 126 (F): C 173.581 173.581 174.330 -0.749 RESID 126 (F): CA 58.198 58.198 57.230 0.968 RESID 126 (F): CB 39.511 39.511 40.706 -1.195 RESID 126 (F): H 8.129 8.129 7.523 0.606 RESID 127 (G): N 110.244 110.244 108.302 1.942 RESID 127 (G): C 171.544 171.544 175.200 -3.656 RESID 127 (G): CA 45.653 45.653 45.505 0.148 RESID 127 (G): H 8.274 8.274 9.069 -0.795 RESID 128 (W): N 120.677 120.677 117.130 3.547 RESID 128 (W): HA 4.583 4.583 4.488 0.095 RESID 128 (W): C 173.767 173.767 174.954 -1.187 RESID 128 (W): CA 57.759 57.759 57.936 -0.177 RESID 128 (W): CB 29.746 29.746 28.525 1.221 RESID 128 (W): H 7.854 7.854 8.442 -0.588 RESID 129 (E): N 121.560 121.560 114.227 7.333 RESID 129 (E): HA 4.104 4.104 4.208 -0.104 RESID 129 (E): C 173.635 173.635 175.946 -2.311 RESID 129 (E): CA 57.240 57.240 56.512 0.728 RESID 129 (E): CB 30.324 30.324 30.420 -0.096 RESID 129 (E): H 8.399 8.399 7.392 1.007 RESID 130 (Q): N 120.507 120.507 117.145 3.362 RESID 130 (Q): HA 4.217 4.217 4.244 -0.027 RESID 130 (Q): C 173.104 173.104 174.640 -1.536 RESID 130 (Q): CA 56.195 56.195 56.007 0.188 RESID 130 (Q): CB 29.658 29.658 30.656 -0.998 RESID 130 (Q): H 8.117 8.117 7.640 0.477 RESID 131 (I): N 121.917 121.917 117.282 4.635 RESID 131 (I): HA 4.127 4.127 4.609 -0.482 RESID 131 (I): C 173.479 173.479 174.115 -0.636 RESID 131 (I): CA 61.418 61.418 59.731 1.687 RESID 131 (I): CB 38.753 38.753 39.514 -0.761 RESID 131 (I): H 8.043 8.043 8.168 -0.125 RESID 132 (L): N 125.652 125.652 117.886 7.766 RESID 132 (L): HA 4.435 4.435 4.993 -0.558 RESID 132 (L): C 174.619 174.619 175.272 -0.653 RESID 132 (L): CA 55.161 55.161 55.767 -0.606 RESID 132 (L): CB 42.404 42.404 45.499 -3.095 RESID 132 (L): H 8.266 8.266 8.163 0.103 RESID 133 (T): N 114.237 114.237 113.425 0.812 RESID 133 (T): HA 4.231 4.231 4.589 -0.358 RESID 133 (T): C 171.483 171.483 174.229 -2.746 RESID 133 (T): CA 61.850 61.850 62.553 -0.703 RESID 133 (T): CB 70.011 70.011 69.298 0.713 RESID 133 (T): H 8.031 8.031 8.398 -0.367 RESID 134 (D): N 122.360 122.360 122.446 -0.086 RESID 134 (D): HA 4.616 4.616 4.508 0.108 RESID 134 (D): C 173.418 173.418 178.114 -4.696 RESID 134 (D): CA 54.601 54.601 57.107 -2.506 RESID 134 (D): CB 41.288 41.288 40.414 0.873 RESID 134 (D): H 8.288 8.288 8.422 -0.134 RESID 135 (V): N 119.071 119.071 118.835 0.236 RESID 135 (V): HA 4.105 4.105 3.944 0.161 RESID 135 (V): C 173.372 173.372 176.803 -3.431 RESID 135 (V): CA 62.340 62.340 65.327 -2.987 RESID 135 (V): CB 33.053 33.053 31.751 1.302 RESID 135 (V): H 7.934 7.934 8.016 -0.082 RESID 136 (E): N 124.266 124.266 119.325 4.941 RESID 136 (E): HA 4.293 4.293 4.029 0.264 RESID 136 (E): C 173.594 173.594 177.698 -4.104 RESID 136 (E): CA 56.651 56.651 58.816 -2.165 RESID 136 (E): CB 30.613 30.613 29.424 1.189 RESID 136 (E): H 8.385 8.385 8.429 -0.044 RESID 137 (V): N 121.477 121.477 115.005 6.472 RESID 137 (V): HA 4.126 4.126 4.005 0.121 RESID 137 (V): C 173.356 173.356 176.192 -2.836 RESID 137 (V): CA 62.187 62.187 63.658 -1.471 RESID 137 (V): CB 33.140 33.140 32.335 0.805 RESID 137 (V): H 8.139 8.139 7.421 0.718 RESID 138 (S): N 120.905 120.905 115.121 5.784 RESID 138 (S): HA 4.342 4.342 4.808 -0.466 RESID 138 (S): C 170.251 170.251 172.221 -1.970 RESID 138 (S): CA 56.286 56.286 56.157 0.129 RESID 138 (S): CB 63.474 63.474 64.753 -1.279 RESID 138 (S): H 8.429 8.429 8.284 0.145 RESID 139 (P): HA 4.410 4.410 4.347 0.063 RESID 139 (P): C 174.425 174.425 176.823 -2.398 RESID 139 (P): CA 63.588 63.588 63.578 0.010 RESID 139 (P): CB 32.235 32.235 32.054 0.181 RESID 140 (Q): N 120.148 120.148 123.140 -2.992 RESID 140 (Q): HA 4.269 4.269 4.164 0.105 RESID 140 (Q): C 173.522 173.522 176.206 -2.684 RESID 140 (Q): CA 56.195 56.195 56.522 -0.327 RESID 140 (Q): CB 29.695 29.695 29.683 0.012 RESID 140 (Q): H 8.407 8.407 8.725 -0.318 RESID 141 (E): N 121.906 121.906 116.150 5.756 RESID 141 (E): HA 4.255 4.255 3.928 0.327 RESID 141 (E): C 174.411 174.411 176.752 -2.341 RESID 141 (E): CA 57.066 57.066 56.854 0.212 RESID 141 (E): CB 30.239 30.239 29.346 0.893 RESID 141 (E): H 8.372 8.372 8.329 0.043 RESID 142 (G): N 109.893 109.893 106.992 2.901 RESID 142 (G): C 171.415 171.415 174.736 -3.321 RESID 142 (G): CA 45.483 45.483 45.548 -0.065 RESID 142 (G): H 8.439 8.439 8.420 0.019 RESID 143 (C): N 118.750 118.750 119.007 -0.257 RESID 143 (C): HA 4.523 4.523 4.056 0.467 RESID 143 (C): C 172.064 172.064 174.244 -2.180 RESID 143 (C): CA 58.616 58.616 61.729 -3.113 RESID 143 (C): CB 28.303 28.303 27.023 1.280 RESID 143 (C): H 8.129 8.129 8.252 -0.123 RESID 144 (I): N 123.351 123.351 119.605 3.746 RESID 144 (I): HA 4.242 4.242 3.818 0.424 RESID 144 (I): C 173.736 173.736 176.085 -2.349 RESID 144 (I): CA 61.464 61.464 61.271 0.193 RESID 144 (I): CB 38.870 38.870 35.882 2.988 RESID 144 (I): H 8.283 8.283 8.378 -0.095 RESID 145 (T): N 119.093 119.093 122.301 -3.208 RESID 145 (T): HA 4.311 4.311 4.301 0.010 RESID 145 (T): C 171.494 171.494 174.292 -2.798 RESID 145 (T): CA 62.220 62.220 63.363 -1.143 RESID 145 (T): CB 69.808 69.808 67.515 2.293 RESID 145 (T): H 8.223 8.223 8.495 -0.272 RESID 146 (K): N 124.629 124.629 124.118 0.511 RESID 146 (K): HA 4.374 4.374 4.343 0.031 RESID 146 (K): C 173.611 173.611 176.910 -3.299 RESID 146 (K): CA 56.308 56.308 57.273 -0.965 RESID 146 (K): CB 33.454 33.454 33.134 0.320 RESID 146 (K): H 8.297 8.297 8.171 0.126 RESID 147 (I): N 122.693 122.693 118.714 3.979 RESID 147 (I): HA 4.176 4.176 4.035 0.141 RESID 147 (I): C 173.623 173.623 176.079 -2.456 RESID 147 (I): CA 61.363 61.363 62.663 -1.300 RESID 147 (I): CB 38.938 38.938 38.207 0.731 RESID 147 (I): H 8.246 8.246 8.210 0.036 RESID 148 (S): N 119.456 119.456 117.619 1.837 RESID 148 (S): HA 4.436 4.436 4.719 -0.283 RESID 148 (S): C 171.932 171.932 174.045 -2.113 RESID 148 (S): CA 58.526 58.526 57.209 1.317 RESID 148 (S): CB 64.030 64.030 65.214 -1.184 RESID 148 (S): H 8.302 8.302 8.294 0.008 RESID 149 (E): N 123.074 123.074 122.830 0.244 RESID 149 (E): HA 4.266 4.266 4.401 -0.135 RESID 149 (E): C 173.430 173.430 175.770 -2.340 RESID 149 (E): CA 56.990 56.990 57.056 -0.066 RESID 149 (E): CB 30.644 30.644 30.172 0.471 RESID 149 (E): H 8.458 8.458 8.664 -0.206 RESID 150 (D): N 120.974 120.974 124.677 -3.703 RESID 150 (D): HA 4.594 4.594 4.567 0.027 RESID 150 (D): C 173.710 173.710 176.310 -2.600 RESID 150 (D): CA 54.358 54.358 54.879 -0.520 RESID 150 (D): CB 41.292 41.292 40.726 0.566 RESID 150 (D): H 8.335 8.335 8.632 -0.297 RESID 151 (L): N 123.113 123.113 120.376 2.737 RESID 151 (L): HA 4.282 4.282 4.044 0.238 RESID 151 (L): C 175.545 175.545 178.542 -2.997 RESID 151 (L): CA 55.707 55.707 56.194 -0.487 RESID 151 (L): CB 42.160 42.160 43.029 -0.869 RESID 151 (L): H 8.232 8.232 7.745 0.487 RESID 152 (G): N 109.218 109.218 106.450 2.768 RESID 152 (G): C 171.965 171.965 175.001 -3.036 RESID 152 (G): CA 45.758 45.758 45.264 0.494 RESID 152 (G): H 8.459 8.459 8.330 0.129 RESID 153 (S): N 115.453 115.453 116.035 -0.582 RESID 153 (S): HA 4.400 4.400 4.270 0.130 RESID 153 (S): C 172.166 172.166 174.661 -2.495 RESID 153 (S): CA 58.773 58.773 59.293 -0.520 RESID 153 (S): CB 64.029 64.029 63.870 0.159 RESID 153 (S): H 8.101 8.101 8.433 -0.332 RESID 154 (E): N 122.670 122.670 121.141 1.529 RESID 154 (E): HA 4.238 4.238 4.416 -0.178 RESID 154 (E): C 173.872 173.872 174.443 -0.571 RESID 154 (E): CA 57.202 57.202 54.987 2.215 RESID 154 (E): CB 30.209 30.209 30.907 -0.698 RESID 154 (E): H 8.544 8.544 7.835 0.709 RESID 155 (K): N 121.098 121.098 119.547 1.551 RESID 155 (K): HA 4.217 4.217 4.304 -0.087 RESID 155 (K): C 173.533 173.533 175.807 -2.274 RESID 155 (K): CA 56.645 56.645 55.004 1.641 RESID 155 (K): CB 33.184 33.184 30.692 2.492 RESID 155 (K): H 8.129 8.129 8.200 -0.071 RESID 156 (F): N 120.374 120.374 120.061 0.313 RESID 156 (F): HA 4.639 4.639 4.378 0.261 RESID 156 (F): C 172.778 172.778 175.418 -2.640 RESID 156 (F): CA 57.750 57.750 57.416 0.334 RESID 156 (F): CB 39.923 39.923 39.479 0.444 RESID 156 (F): H 8.115 8.115 7.104 1.011 RESID 157 (C): N 121.137 121.137 117.822 3.315 RESID 157 (C): HA 4.517 4.517 4.933 -0.416 RESID 157 (C): C 171.695 171.695 174.418 -2.723 RESID 157 (C): CA 58.322 58.322 58.132 0.190 RESID 157 (C): CB 28.452 28.452 28.078 0.374 RESID 157 (C): H 8.217 8.217 8.391 -0.174 RESID 158 (V): N 122.426 122.426 125.807 -3.381 RESID 158 (V): HA 4.066 4.066 4.019 0.047 RESID 158 (V): C 173.053 173.053 176.476 -3.423 RESID 158 (V): CA 62.512 62.512 63.694 -1.181 RESID 158 (V): CB 33.068 33.068 32.128 0.940 RESID 158 (V): H 8.245 8.245 8.757 -0.512 RESID 159 (D): N 123.630 123.630 117.797 5.833 RESID 159 (D): HA 4.585 4.585 4.691 -0.106 RESID 159 (D): C 173.728 173.728 175.641 -1.913 RESID 159 (D): CA 54.344 54.344 55.410 -1.066 RESID 159 (D): CB 41.618 41.618 42.698 -1.080 RESID 159 (D): H 8.302 8.302 8.208 0.094 RESID 160 (A): N 125.219 125.219 119.836 5.383 RESID 160 (A): HA 4.213 4.213 4.407 -0.194 RESID 160 (A): C 175.395 175.395 176.934 -1.539 RESID 160 (A): CA 53.357 53.357 53.791 -0.434 RESID 160 (A): CB 19.170 19.170 19.353 -0.183 RESID 160 (A): H 8.337 8.337 8.667 -0.330 RESID 161 (N): N 116.445 116.445 119.839 -3.394 RESID 161 (N): HA 4.653 4.653 5.117 -0.464 RESID 161 (N): C 173.038 173.038 175.646 -2.608 RESID 161 (N): CA 53.804 53.804 52.871 0.933 RESID 161 (N): CB 38.993 38.993 36.409 2.584 RESID 161 (N): H 8.413 8.413 8.628 -0.215 RESID 162 (Q): N 119.852 119.852 116.397 3.455 RESID 162 (Q): HA 4.283 4.283 4.387 -0.104 RESID 162 (Q): C 173.449 173.449 176.114 -2.665 RESID 162 (Q): CA 56.338 56.338 56.600 -0.262 RESID 162 (Q): CB 29.469 29.469 30.108 -0.639 RESID 162 (Q): H 8.093 8.093 7.971 0.122 RESID 163 (A): N 124.311 124.311 122.414 1.897 RESID 163 (A): HA 4.294 4.294 4.668 -0.374 RESID 163 (A): C 175.716 175.716 176.316 -0.600 RESID 163 (A): CA 53.327 53.327 51.577 1.750 RESID 163 (A): CB 19.322 19.322 21.068 -1.746 RESID 163 (A): H 8.287 8.287 7.874 0.413 RESID 164 (G): N 107.761 107.761 108.317 -0.556 RESID 164 (G): C 171.927 171.927 173.564 -1.637 RESID 164 (G): CA 45.689 45.689 44.934 0.755 RESID 164 (G): H 8.357 8.357 8.601 -0.244 RESID 165 (A): N 123.681 123.681 128.660 -4.979 RESID 165 (A): HA 4.290 4.290 4.531 -0.241 RESID 165 (A): C 175.624 175.624 176.542 -0.918 RESID 165 (A): CA 53.518 53.518 52.149 1.369 RESID 165 (A): CB 19.295 19.295 20.999 -1.704 RESID 165 (A): H 8.203 8.203 8.065 0.138 RESID 166 (G): N 106.409 106.409 108.975 -2.566 RESID 166 (G): C 172.334 172.334 174.795 -2.461 RESID 166 (G): CA 45.586 45.586 45.508 0.078 RESID 166 (G): H 8.459 8.459 8.365 0.094 RESID 167 (S): N 116.445 116.445 118.038 -1.593 RESID 167 (S): HA 4.280 4.280 4.097 0.183 RESID 167 (S): C 172.937 172.937 175.833 -2.896 RESID 167 (S): CA 60.394 60.394 61.828 -1.434 RESID 167 (S): CB 63.792 63.792 63.000 0.792 RESID 167 (S): H 8.067 8.067 8.343 -0.276 RESID 168 (W): N 121.206 121.206 118.293 2.913 RESID 168 (W): HA 4.290 4.290 4.569 -0.279 RESID 168 (W): C 173.360 173.360 176.591 -3.231 RESID 168 (W): CA 58.193 58.193 57.009 1.184 RESID 168 (W): CB 27.867 27.867 28.716 -0.849 RESID 168 (W): H 8.188 8.188 7.691 0.497 RESID 169 (L): N 119.610 119.610 120.563 -0.953 RESID 169 (L): HA 3.184 3.184 3.530 -0.346 RESID 169 (L): C 176.140 176.140 178.759 -2.619 RESID 169 (L): CA 57.390 57.390 56.754 0.636 RESID 169 (L): CB 41.436 41.436 41.083 0.353 RESID 169 (L): H 6.611 6.611 6.973 -0.362 RESID 170 (K): N 116.702 116.702 117.772 -1.070 RESID 170 (K): HA 3.988 3.988 4.082 -0.094 RESID 170 (K): C 173.714 173.714 178.117 -4.403 RESID 170 (K): CA 57.649 57.649 57.810 -0.161 RESID 170 (K): CB 31.578 31.578 31.351 0.227 RESID 170 (K): H 7.538 7.538 8.025 -0.487 RESID 171 (Y): N 118.331 118.331 119.350 -1.019 RESID 171 (Y): HA 4.151 4.151 4.337 -0.186 RESID 171 (Y): C 171.181 171.181 176.304 -5.123 RESID 171 (Y): CA 59.410 59.410 60.709 -1.299 RESID 171 (Y): CB 38.753 38.753 39.465 -0.712 RESID 171 (Y): H 7.541 7.541 7.329 0.212 RESID 172 (I): N 117.899 117.899 120.210 -2.311 RESID 172 (I): HA 3.853 3.853 4.099 -0.246 RESID 172 (I): C 174.361 174.361 175.214 -0.853 RESID 172 (I): CA 63.362 63.362 62.307 1.055 RESID 172 (I): CB 37.455 37.455 36.188 1.266 RESID 172 (I): H 6.845 6.845 7.413 -0.568 RESID 173 (R): N 130.233 130.233 126.922 3.311 RESID 173 (R): HA 4.298 4.298 4.621 -0.323 RESID 173 (R): H 9.231 9.231 7.749 1.482 RESID 174 (V): N 118.466 118.466 120.289 -1.823 RESID 174 (V): HA 4.353 4.353 4.031 0.322 RESID 174 (V): C 173.392 173.392 176.306 -2.914 RESID 174 (V): CA 60.996 60.996 62.323 -1.327 RESID 174 (V): CB 32.766 32.766 32.828 -0.062 RESID 174 (V): H 7.786 7.786 8.266 -0.480 RESID 175 (A): N 127.025 127.025 126.847 0.178 RESID 175 (A): HA 4.157 4.157 4.397 -0.240 RESID 175 (A): C 174.953 174.953 177.665 -2.712 RESID 175 (A): CA 51.798 51.798 52.289 -0.491 RESID 175 (A): CB 20.074 20.074 19.699 0.375 RESID 175 (A): H 8.472 8.472 8.325 0.147 RESID 176 (C): N 119.623 119.623 119.994 -0.371 RESID 176 (C): HA 4.415 4.415 4.398 0.017 RESID 176 (C): C 172.459 172.459 174.303 -1.844 RESID 176 (C): CA 60.590 60.590 59.674 0.916 RESID 176 (C): CB 28.088 28.088 27.274 0.814 RESID 176 (C): H 9.365 9.365 8.543 0.822 RESID 177 (S): N 113.602 113.602 114.575 -0.973 RESID 177 (S): HA 4.589 4.589 4.686 -0.097 RESID 177 (S): C 171.947 171.947 174.399 -2.452 RESID 177 (S): CA 56.587 56.587 57.332 -0.745 RESID 177 (S): CB 65.483 65.483 65.834 -0.351 RESID 177 (S): H 8.067 8.067 7.658 0.409 RESID 178 (C): HA 3.963 3.963 4.256 -0.293 RESID 178 (C): CA 60.671 60.671 60.243 0.428 RESID 178 (C): CB 27.058 27.058 27.968 -0.910 RESID 178 (C): H 8.728 8.728 9.093 -0.365 RESID 179 (D): N 120.127 120.127 119.463 0.664 RESID 179 (D): HA 4.386 4.386 4.508 -0.122 RESID 179 (D): CA 56.665 56.665 56.643 0.022 RESID 179 (D): CB 40.846 40.846 40.614 0.232 RESID 179 (D): H 8.083 8.083 8.236 -0.153 RESID 180 (D): N 115.812 115.812 116.358 -0.546 RESID 180 (D): HA 4.592 4.592 4.675 -0.083 RESID 180 (D): C 172.912 172.912 175.792 -2.880 RESID 180 (D): CA 53.916 53.916 54.841 -0.925 RESID 180 (D): CB 41.785 41.785 41.634 0.151 RESID 180 (D): H 7.563 7.563 7.612 -0.049 RESID 181 (Q): N 118.433 118.433 119.757 -1.324 RESID 181 (Q): HA 3.784 3.784 4.230 -0.446 RESID 181 (Q): C 172.582 172.582 174.400 -1.818 RESID 181 (Q): CA 56.333 56.333 56.252 0.082 RESID 181 (Q): CB 28.935 28.935 28.711 0.224 RESID 181 (Q): H 7.008 7.008 7.441 -0.433 RESID 182 (N): N 118.522 118.522 120.418 -1.896 RESID 182 (N): HA 4.615 4.615 4.758 -0.143 RESID 182 (N): CA 53.392 53.392 52.761 0.631 RESID 182 (N): CB 39.505 39.505 39.036 0.469 RESID 182 (N): H 8.833 8.833 8.180 0.653 RESID 183 (L): N 119.730 119.730 117.372 2.358 RESID 183 (L): HA 5.054 5.054 4.836 0.218 RESID 183 (L): CA 53.692 53.692 54.706 -1.014 RESID 183 (L): CB 47.653 47.653 43.535 4.118 RESID 183 (L): H 8.068 8.068 7.649 0.419 RESID 184 (T): N 115.683 115.683 117.068 -1.385 RESID 184 (T): HA 4.431 4.431 4.781 -0.350 RESID 184 (T): C 170.257 170.257 172.919 -2.662 RESID 184 (T): CA 59.674 59.674 60.684 -1.010 RESID 184 (T): CB 71.541 71.541 71.790 -0.249 RESID 184 (T): H 9.113 9.113 8.284 0.829 RESID 185 (M): N 123.282 123.282 125.867 -2.585 RESID 185 (M): HA 5.156 5.156 4.903 0.253 RESID 185 (M): C 172.619 172.619 174.052 -1.433 RESID 185 (M): CA 55.632 55.632 54.515 1.117 RESID 185 (M): CB 35.096 35.096 36.755 -1.659 RESID 185 (M): H 8.449 8.449 7.785 0.664 RESID 186 (C): N 120.292 120.292 121.135 -0.843 RESID 186 (C): HA 4.925 4.925 4.877 0.048 RESID 186 (C): C 168.950 168.950 172.885 -3.935 RESID 186 (C): CA 56.433 56.433 57.793 -1.360 RESID 186 (C): CB 31.289 31.289 31.211 0.078 RESID 186 (C): H 9.194 9.194 8.607 0.587 RESID 187 (Q): N 122.693 122.693 124.522 -1.829 RESID 187 (Q): HA 5.298 5.298 5.151 0.147 RESID 187 (Q): C 172.800 172.800 175.358 -2.558 RESID 187 (Q): CA 54.869 54.869 55.628 -0.759 RESID 187 (Q): CB 31.012 31.012 29.846 1.166 RESID 187 (Q): H 8.701 8.701 8.860 -0.159 RESID 188 (I): N 126.644 126.644 126.219 0.425 RESID 188 (I): HA 4.259 4.259 4.318 -0.059 RESID 188 (I): C 173.465 173.465 176.168 -2.703 RESID 188 (I): CA 61.016 61.016 58.791 2.225 RESID 188 (I): CB 40.103 40.103 36.586 3.517 RESID 188 (I): H 9.013 9.013 9.087 -0.074 RESID 189 (S): N 124.370 124.370 124.840 -0.470 RESID 189 (S): HA 3.955 3.955 4.125 -0.170 RESID 189 (S): CA 59.616 59.616 59.447 0.169 RESID 189 (S): CB 61.866 61.866 62.546 -0.680 RESID 189 (S): H 9.346 9.346 9.319 0.027 RESID 190 (E): N 115.111 115.111 112.805 2.306 RESID 190 (E): HA 3.982 3.982 3.890 0.092 RESID 190 (E): C 172.624 172.624 174.751 -2.127 RESID 190 (E): CA 57.580 57.580 57.903 -0.323 RESID 190 (E): CB 28.437 28.437 27.964 0.473 RESID 190 (E): H 8.668 8.668 8.763 -0.095 RESID 191 (Q): N 118.304 118.304 116.342 1.962 RESID 191 (Q): HA 4.642 4.642 4.551 0.091 RESID 191 (Q): C 171.399 171.399 174.322 -2.923 RESID 191 (Q): CA 54.788 54.788 53.703 1.085 RESID 191 (Q): CB 32.559 32.559 31.895 0.663 RESID 191 (Q): H 7.982 7.982 7.770 0.212 RESID 192 (I): N 121.711 121.711 124.891 -3.180 RESID 192 (I): HA 4.690 4.690 3.933 0.757 RESID 192 (I): C 172.023 172.023 174.592 -2.569 RESID 192 (I): CA 59.866 59.866 60.848 -0.982 RESID 192 (I): CB 38.634 38.634 36.736 1.898 RESID 192 (I): H 8.600 8.600 8.422 0.178 RESID 193 (Y): N 123.373 123.373 126.806 -3.433 RESID 193 (Y): HA 4.842 4.842 5.041 -0.199 RESID 193 (Y): C 172.382 172.382 174.822 -2.440 RESID 193 (Y): CA 56.652 56.652 56.516 0.136 RESID 193 (Y): CB 42.325 42.325 43.227 -0.902 RESID 193 (Y): H 8.824 8.824 8.225 0.599 RESID 194 (Y): N 117.887 117.887 120.845 -2.958 RESID 194 (Y): HA 5.531 5.531 4.829 0.702 RESID 194 (Y): C 172.598 172.598 174.880 -2.282 RESID 194 (Y): CA 55.513 55.513 55.364 0.149 RESID 194 (Y): CB 40.378 40.378 39.858 0.520 RESID 194 (Y): H 9.007 9.007 9.046 -0.039 RESID 195 (K): N 123.103 123.103 122.878 0.225 RESID 195 (K): HA 5.191 5.191 5.214 -0.023 RESID 195 (K): C 172.668 172.668 174.771 -2.103 RESID 195 (K): CA 54.606 54.606 53.878 0.728 RESID 195 (K): CB 36.390 36.390 36.932 -0.542 RESID 195 (K): H 9.183 9.183 8.099 1.084 RESID 196 (V): N 127.455 127.455 123.864 3.591 RESID 196 (V): HA 4.463 4.463 4.338 0.125 RESID 196 (V): C 176.096 176.096 176.685 -0.589 RESID 196 (V): CA 63.280 63.280 61.278 2.002 RESID 196 (V): CB 32.058 32.058 32.739 -0.681 RESID 196 (V): H 9.069 9.069 8.141 0.928 RESID 197 (I): N 122.707 122.707 122.252 0.455 RESID 197 (I): HA 4.559 4.559 4.205 0.354 RESID 197 (I): C 172.052 172.052 175.668 -3.616 RESID 197 (I): CA 61.542 61.542 61.921 -0.379 RESID 197 (I): CB 39.597 39.597 38.299 1.298 RESID 197 (I): H 8.640 8.640 8.577 0.063 RESID 198 (K): N 121.505 121.505 118.238 3.267 RESID 198 (K): HA 4.540 4.540 4.543 -0.003 RESID 198 (K): C 169.146 169.146 174.998 -5.852 RESID 198 (K): CA 54.808 54.808 53.957 0.851 RESID 198 (K): CB 35.295 35.295 34.328 0.967 RESID 198 (K): H 7.667 7.667 7.592 0.075 RESID 199 (D): N 118.530 118.530 120.366 -1.836 RESID 199 (D): HA 4.624 4.624 4.558 0.066 RESID 199 (D): C 173.737 173.737 175.781 -2.044 RESID 199 (D): CA 55.834 55.834 54.815 1.019 RESID 199 (D): CB 40.823 40.823 41.052 -0.229 RESID 199 (D): H 8.183 8.183 8.428 -0.245 RESID 200 (I): N 124.517 124.517 125.256 -0.739 RESID 200 (I): HA 4.196 4.196 4.544 -0.348 RESID 200 (I): C 172.934 172.934 174.003 -1.069 RESID 200 (I): CA 61.457 61.457 59.432 2.025 RESID 200 (I): CB 41.101 41.101 41.475 -0.374 RESID 200 (I): H 8.867 8.867 7.690 1.177 RESID 201 (E): N 126.092 126.092 126.784 -0.692 RESID 201 (E): HA 4.531 4.531 4.594 -0.063 RESID 201 (E): C 170.707 170.707 174.701 -3.994 RESID 201 (E): CA 53.819 53.819 53.805 0.014 RESID 201 (E): CB 29.076 29.076 29.093 -0.017 RESID 201 (E): H 8.614 8.614 8.495 0.119 RESID 202 (P): HA 3.721 3.721 4.130 -0.409 RESID 202 (P): C 175.467 175.467 177.090 -1.623 RESID 202 (P): CA 63.251 63.251 63.847 -0.596 RESID 202 (P): CB 30.901 30.901 31.817 -0.916 RESID 203 (G): N 110.177 110.177 109.093 1.084 RESID 203 (G): C 171.585 171.585 172.909 -1.324 RESID 203 (G): CA 45.220 45.220 45.085 0.135 RESID 203 (G): H 8.901 8.901 8.329 0.572 RESID 204 (E): N 119.732 119.732 120.037 -0.305 RESID 204 (E): HA 4.855 4.855 4.819 0.036 RESID 204 (E): C 172.035 172.035 174.389 -2.354 RESID 204 (E): CA 55.747 55.747 54.428 1.319 RESID 204 (E): CB 31.856 31.856 32.341 -0.485 RESID 204 (E): H 7.792 7.792 7.512 0.280 RESID 205 (E): N 124.742 124.742 125.519 -0.777 RESID 205 (E): HA 3.550 3.550 4.825 -1.275 RESID 205 (E): C 173.941 173.941 175.158 -1.217 RESID 205 (E): CA 56.032 56.032 54.914 1.118 RESID 205 (E): CB 28.944 28.944 30.940 -1.996 RESID 205 (E): H 7.828 7.828 8.956 -1.128 RESID 206 (L): N 130.316 130.316 127.388 2.928 RESID 206 (L): HA 4.338 4.338 4.663 -0.325 RESID 206 (L): C 171.987 171.987 174.684 -2.697 RESID 206 (L): CA 56.335 56.335 53.447 2.888 RESID 206 (L): CB 41.774 41.774 42.460 -0.686 RESID 206 (L): H 8.901 8.901 8.536 0.365 RESID 207 (L): N 124.376 124.376 123.239 1.137 RESID 207 (L): HA 5.718 5.718 4.723 0.995 RESID 207 (L): CA 53.666 53.666 53.280 0.386 RESID 207 (L): CB 48.044 48.044 43.571 4.473 RESID 207 (L): H 9.386 9.386 8.020 1.366 RESID 208 (V): N 122.377 122.377 121.220 1.157 RESID 208 (V): HA 4.922 4.922 4.174 0.748 RESID 208 (V): C 173.067 173.067 173.891 -0.824 RESID 208 (V): CA 58.885 58.885 59.690 -0.805 RESID 208 (V): CB 35.485 35.485 35.920 -0.435 RESID 208 (V): H 8.586 8.586 8.175 0.411 RESID 209 (H): N 121.738 121.738 121.868 -0.130 RESID 209 (H): HA 4.669 4.669 5.112 -0.443 RESID 209 (H): CA 57.335 57.335 53.849 3.486 RESID 209 (H): CB 33.049 33.049 28.354 4.695 RESID 209 (H): H 7.493 7.493 8.716 -1.223 RESID 210 (V): N 122.649 122.649 123.026 -0.377 RESID 210 (V): HA 4.126 4.126 4.346 -0.220 RESID 210 (V): CA 61.717 61.717 58.908 2.809 RESID 210 (V): CB 33.667 33.667 35.913 -2.246 RESID 210 (V): H 7.818 7.818 8.562 -0.744 RESID 211 (K): N 125.347 125.347 124.287 1.060 RESID 211 (K): HA 4.203 4.203 4.058 0.145 RESID 211 (K): C 173.651 173.651 176.499 -2.848 RESID 211 (K): CA 56.847 56.847 59.401 -2.554 RESID 211 (K): CB 33.181 33.181 32.404 0.777 RESID 211 (K): H 8.472 8.472 8.540 -0.068 RESID 212 (E): N 122.227 122.227 118.211 4.016 RESID 212 (E): HA 4.219 4.219 4.410 -0.191 RESID 212 (E): C 174.153 174.153 175.437 -1.284 RESID 212 (E): CA 57.040 57.040 55.618 1.422 RESID 212 (E): CB 30.321 30.321 29.365 0.956 RESID 212 (E): H 8.540 8.540 8.140 0.400 RESID 213 (G): N 109.660 109.660 107.000 2.660 RESID 213 (G): C 170.776 170.776 172.501 -1.725 RESID 213 (G): CA 45.483 45.483 45.552 -0.069 RESID 213 (G): H 8.331 8.331 8.135 0.196 RESID 214 (V): N 118.747 118.747 122.823 -4.076 RESID 214 (V): HA 4.034 4.034 4.568 -0.534 RESID 214 (V): C 172.551 172.551 174.057 -1.506 RESID 214 (V): CA 62.180 62.180 63.973 -1.793 RESID 214 (V): CB 33.058 33.058 33.411 -0.353 RESID 214 (V): H 7.622 7.622 8.326 -0.704 RESID 215 (Y): N 124.188 124.188 118.608 5.580 RESID 215 (Y): HA 4.841 4.841 4.877 -0.036 RESID 215 (Y): C 171.523 171.523 173.700 -2.177 RESID 215 (Y): CA 55.538 55.538 59.456 -3.918 RESID 215 (Y): CB 38.556 38.556 38.274 0.282 RESID 215 (Y): H 8.234 8.234 8.582 -0.348 RESID 216 (P): HA 4.396 4.396 4.563 -0.167 RESID 216 (P): C 173.693 173.693 177.668 -3.975 RESID 216 (P): CA 63.337 63.337 62.754 0.583 RESID 216 (P): CB 32.156 32.156 32.459 -0.303 RESID 217 (L): N 121.790 121.790 119.443 2.347 RESID 217 (L): HA 4.269 4.269 4.121 0.148 RESID 217 (L): C 175.250 175.250 179.691 -4.441 RESID 217 (L): CA 55.794 55.794 57.462 -1.668 RESID 217 (L): CB 42.285 42.285 41.329 0.956 RESID 217 (L): H 8.181 8.181 8.440 -0.259 RESID 218 (G): N 109.749 109.749 104.321 5.428 RESID 218 (G): C 171.426 171.426 175.266 -3.840 RESID 218 (G): CA 45.467 45.467 46.955 -1.488 RESID 218 (G): H 8.430 8.430 8.819 -0.389 RESID 219 (T): N 113.890 113.890 113.057 0.833 RESID 219 (T): HA 4.129 4.129 4.628 -0.499 RESID 219 (T): C 171.502 171.502 173.840 -2.338 RESID 219 (T): CA 61.997 61.997 61.625 0.372 RESID 219 (T): CB 70.147 70.147 69.586 0.561 RESID 219 (T): H 7.926 7.926 7.987 -0.061 RESID 220 (V): N 124.217 124.217 123.407 0.810 RESID 220 (V): HA 4.345 4.345 4.441 -0.096 RESID 220 (V): C 171.356 171.356 174.344 -2.988 RESID 220 (V): CA 59.847 59.847 59.164 0.683 RESID 220 (V): CB 32.863 32.863 33.449 -0.586 RESID 220 (V): H 8.189 8.189 7.749 0.440 RESID 221 (P): HA 4.529 4.529 4.381 0.148 RESID 221 (P): CA 61.629 61.629 65.548 -3.919 RESID 221 (P): CB 31.107 31.107 30.454 0.653 RESID 222 (P): HA 4.401 4.401 4.395 0.006 RESID 222 (P): C 174.879 174.879 177.785 -2.906 RESID 222 (P): CA 63.236 63.236 63.536 -0.300 RESID 222 (P): CB 32.283 32.283 31.934 0.349 RESID 223 (G): N 108.858 108.858 107.742 1.116 RESID 223 (G): C 171.515 171.515 173.713 -2.198 RESID 223 (G): CA 45.372 45.372 45.384 -0.012 RESID 223 (G): H 8.399 8.399 8.239 0.160 RESID 224 (L): N 121.511 121.511 118.726 2.785 RESID 224 (L): HA 4.355 4.355 4.754 -0.399 RESID 224 (L): C 174.390 174.390 175.707 -1.317 RESID 224 (L): CA 55.296 55.296 54.649 0.647 RESID 224 (L): CB 42.614 42.614 42.361 0.253 RESID 224 (L): H 8.077 8.077 7.333 0.744 RESID 225 (D): N 121.091 121.091 118.335 2.756 RESID 225 (D): HA 4.604 4.604 4.601 0.003 RESID 225 (D): C 172.452 172.452 176.283 -3.831 RESID 225 (D): CA 54.462 54.462 55.062 -0.599 RESID 225 (D): CB 41.353 41.353 41.415 -0.062 RESID 225 (D): H 8.411 8.411 8.354 0.057 N HA C CA CB H RESID 53 (G): 4.294 ----- -3.480 0.266 ----- 0.279 RESID 54 (F): 0.014 -0.039 -2.908 -2.724 0.139 -0.141 RESID 55 (P): ----- 0.116 -1.727 0.313 0.841 ----- RESID 56 (T): -3.342 -0.158 -1.367 0.023 0.253 0.330 RESID 57 (S): -0.966 -0.149 -1.041 0.733 0.488 -0.046 RESID 58 (E): -0.363 0.165 -2.335 0.902 2.088 0.518 RESID 59 (D): -2.484 0.076 -1.981 0.755 -0.238 0.405 RESID 60 (F): 3.593 -0.121 -2.699 0.493 -1.611 -0.356 RESID 61 (T): -1.255 -0.168 -3.480 -0.315 0.929 -0.265 RESID 62 (P): ----- -0.331 -2.580 0.535 1.133 ----- RESID 63 (K): 1.244 0.101 -2.100 -1.172 0.684 0.452 RESID 64 (E): 2.358 0.068 -2.482 0.194 0.938 0.682 RESID 65 (G): -3.916 ----- -3.014 -0.426 ----- -0.406 RESID 66 (S): 2.289 -0.128 -2.053 0.508 -0.162 0.532 RESID 67 (P): ----- 0.269 -1.945 -0.893 0.050 ----- RESID 68 (Y): 6.626 -0.046 -3.609 0.659 -2.277 0.627 RESID 69 (E): 5.772 0.242 -3.578 -3.419 1.779 -1.470 RESID 70 (A): 6.246 -0.670 -2.421 -0.513 -0.833 0.090 RESID 71 (P): ----- -0.154 -3.398 -1.208 -0.439 ----- RESID 72 (V): 3.236 0.121 -3.647 -1.587 0.891 0.190 RESID 73 (Y): 7.256 -0.091 -2.917 0.469 -1.565 0.323 RESID 74 (I): 3.646 -0.017 -3.487 -0.582 0.709 -0.757 RESID 75 (P): ----- -0.335 -1.951 0.367 1.060 ----- RESID 76 (E): 1.857 0.006 -3.770 -0.795 0.426 0.461 RESID 77 (D): 1.938 -0.003 -3.831 -0.960 -0.737 0.449 RESID 78 (I): 4.752 0.036 -2.796 0.132 1.897 0.269 RESID 79 (P): ----- -0.162 -2.711 0.259 -0.333 ----- RESID 80 (I): 2.271 -0.428 -3.200 0.307 2.303 0.048 RESID 81 (P): ----- -0.174 -4.186 0.555 0.284 ----- RESID 82 (A): -5.366 0.215 -2.715 -0.473 0.424 -0.310 RESID 83 (D): -3.679 -0.099 -4.662 -2.206 -0.693 0.219 RESID 84 (F): 1.625 0.598 -4.734 -0.354 2.235 0.367 RESID 85 (E): -6.641 0.071 -2.858 0.050 0.193 -0.081 RESID 86 (L): -3.402 1.100 -1.196 -0.653 -0.933 0.106 RESID 87 (R): -2.027 -0.279 -1.646 0.729 0.416 0.787 RESID 88 (E): 0.577 -0.722 -3.577 2.322 -0.115 0.468 RESID 89 (S): -1.840 -0.787 ----- -2.673 -0.156 0.364 RESID 90 (S): ----- ----- -1.619 3.827 -0.359 1.106 RESID 91 (I): 9.907 ----- ----- -3.261 -1.701 0.556 RESID 92 (P): ----- -0.036 -1.493 -0.380 0.234 ----- RESID 93 (G): 0.786 ----- -1.926 0.410 ----- 0.159 RESID 94 (A): -0.676 -0.368 -1.471 1.776 -1.304 0.014 RESID 95 (G): -0.501 ----- -2.338 -0.501 ----- -0.096 RESID 96 (L): 4.482 -0.580 -1.708 1.556 1.426 1.392 RESID 97 (G): 3.132 ----- -3.375 -1.911 ----- 0.600 RESID 98 (V): 2.714 -0.285 -3.160 2.422 -1.446 0.622 RESID 99 (W): 0.525 -0.185 -2.332 -0.562 1.065 0.202 RESID 100 (A): -3.908 0.023 -0.191 0.895 0.748 -0.077 RESID 101 (K): -3.958 0.195 -3.600 -0.160 0.015 0.468 RESID 102 (R): -1.014 0.071 -4.987 -0.414 0.704 0.138 RESID 103 (K): -4.258 0.205 -0.706 0.564 1.430 -0.325 RESID 104 (M): 3.384 -0.422 -2.961 -1.332 0.484 1.480 RESID 105 (E): 3.075 -0.272 -1.477 0.362 -0.371 -0.186 RESID 106 (A): -0.053 -0.410 -2.977 0.129 -0.699 -0.097 RESID 107 (G): -1.446 ----- -1.795 -0.026 ----- 0.171 RESID 108 (E): 0.629 -0.266 -2.302 3.598 -0.187 0.272 RESID 109 (R): 0.108 0.053 -2.549 -0.153 0.877 0.057 RESID 110 (L): -1.935 0.138 -3.436 0.489 2.100 0.111 RESID 111 (G): -0.120 ----- -2.937 -1.359 ----- 0.596 RESID 112 (P): ----- -0.073 ----- 0.292 3.682 ----- RESID 113 (C): -5.194 0.227 -2.641 -1.027 2.929 0.523 RESID 114 (V): 10.216 -0.176 ----- 1.460 -0.509 0.835 RESID 115 (V): 0.116 0.089 -2.384 -0.396 3.134 0.630 RESID 116 (V): 3.877 0.689 -2.921 -2.571 2.767 0.477 RESID 117 (P): ----- -0.158 -2.833 -1.225 -0.026 ----- RESID 118 (R): 4.993 -0.296 -1.328 1.650 -0.961 0.093 RESID 119 (A): 2.604 -0.714 -2.907 1.213 0.633 -0.226 RESID 120 (A): 2.894 0.083 -1.911 -0.795 0.480 -0.214 RESID 121 (A): 3.689 0.056 -1.973 0.404 0.262 0.479 RESID 122 (K): 1.979 -0.393 -2.325 1.179 -0.427 0.464 RESID 123 (E): 1.605 -0.027 -4.289 -2.037 -0.084 -0.208 RESID 124 (T): 2.930 -0.156 -3.931 -0.771 1.426 0.127 RESID 125 (D): -1.565 0.113 -2.596 -2.767 -0.167 -0.520 RESID 126 (F): 9.464 -0.297 -0.749 0.968 -1.195 0.606 RESID 127 (G): 1.942 ----- -3.656 0.148 ----- -0.795 RESID 128 (W): 3.547 0.095 -1.187 -0.177 1.221 -0.588 RESID 129 (E): 7.333 -0.104 -2.311 0.728 -0.096 1.007 RESID 130 (Q): 3.362 -0.027 -1.536 0.188 -0.998 0.477 RESID 131 (I): 4.635 -0.482 -0.636 1.687 -0.761 -0.125 RESID 132 (L): 7.766 -0.558 -0.653 -0.606 -3.095 0.103 RESID 133 (T): 0.812 -0.358 -2.746 -0.703 0.713 -0.367 RESID 134 (D): -0.086 0.108 -4.696 -2.506 0.873 -0.134 RESID 135 (V): 0.236 0.161 -3.431 -2.987 1.302 -0.082 RESID 136 (E): 4.941 0.264 -4.104 -2.165 1.189 -0.044 RESID 137 (V): 6.472 0.121 -2.836 -1.471 0.805 0.718 RESID 138 (S): 5.784 -0.466 -1.970 0.129 -1.279 0.145 RESID 139 (P): ----- 0.063 -2.398 0.010 0.181 ----- RESID 140 (Q): -2.992 0.105 -2.684 -0.327 0.012 -0.318 RESID 141 (E): 5.756 0.327 -2.341 0.212 0.893 0.043 RESID 142 (G): 2.901 ----- -3.321 -0.065 ----- 0.019 RESID 143 (C): -0.257 0.467 -2.180 -3.113 1.280 -0.123 RESID 144 (I): 3.746 0.424 -2.349 0.193 2.988 -0.095 RESID 145 (T): -3.208 0.010 -2.798 -1.143 2.293 -0.272 RESID 146 (K): 0.511 0.031 -3.299 -0.965 0.320 0.126 RESID 147 (I): 3.979 0.141 -2.456 -1.300 0.731 0.036 RESID 148 (S): 1.837 -0.283 -2.113 1.317 -1.184 0.008 RESID 149 (E): 0.244 -0.135 -2.340 -0.066 0.471 -0.206 RESID 150 (D): -3.703 0.027 -2.600 -0.520 0.566 -0.297 RESID 151 (L): 2.737 0.238 -2.997 -0.487 -0.869 0.487 RESID 152 (G): 2.768 ----- -3.036 0.494 ----- 0.129 RESID 153 (S): -0.582 0.130 -2.495 -0.520 0.159 -0.332 RESID 154 (E): 1.529 -0.178 -0.571 2.215 -0.698 0.709 RESID 155 (K): 1.551 -0.087 -2.274 1.641 2.492 -0.071 RESID 156 (F): 0.313 0.261 -2.640 0.334 0.444 1.011 RESID 157 (C): 3.315 -0.416 -2.723 0.190 0.374 -0.174 RESID 158 (V): -3.381 0.047 -3.423 -1.181 0.940 -0.512 RESID 159 (D): 5.833 -0.106 -1.913 -1.066 -1.080 0.094 RESID 160 (A): 5.383 -0.194 -1.539 -0.434 -0.183 -0.330 RESID 161 (N): -3.394 -0.464 -2.608 0.933 2.584 -0.215 RESID 162 (Q): 3.455 -0.104 -2.665 -0.262 -0.639 0.122 RESID 163 (A): 1.897 -0.374 -0.600 1.750 -1.746 0.413 RESID 164 (G): -0.556 ----- -1.637 0.755 ----- -0.244 RESID 165 (A): -4.979 -0.241 -0.918 1.369 -1.704 0.138 RESID 166 (G): -2.566 ----- -2.461 0.078 ----- 0.094 RESID 167 (S): -1.593 0.183 -2.896 -1.434 0.792 -0.276 RESID 168 (W): 2.913 -0.279 -3.231 1.184 -0.849 0.497 RESID 169 (L): -0.953 -0.346 -2.619 0.636 0.353 -0.362 RESID 170 (K): -1.070 -0.094 -4.403 -0.161 0.227 -0.487 RESID 171 (Y): -1.019 -0.186 -5.123 -1.299 -0.712 0.212 RESID 172 (I): -2.311 -0.246 -0.853 1.055 1.266 -0.568 RESID 173 (R): 3.311 -0.323 ----- ----- ----- 1.482 RESID 174 (V): -1.823 0.322 -2.914 -1.327 -0.062 -0.480 RESID 175 (A): 0.178 -0.240 -2.712 -0.491 0.375 0.147 RESID 176 (C): -0.371 0.017 -1.844 0.916 0.814 0.822 RESID 177 (S): -0.973 -0.097 -2.452 -0.745 -0.351 0.409 RESID 178 (C): ----- -0.293 ----- 0.428 -0.910 -0.365 RESID 179 (D): 0.664 -0.122 ----- 0.022 0.232 -0.153 RESID 180 (D): -0.546 -0.083 -2.880 -0.925 0.151 -0.049 RESID 181 (Q): -1.324 -0.446 -1.818 0.082 0.224 -0.433 RESID 182 (N): -1.896 -0.143 ----- 0.631 0.469 0.653 RESID 183 (L): 2.358 0.218 ----- -1.014 4.118 0.419 RESID 184 (T): -1.385 -0.350 -2.662 -1.010 -0.249 0.829 RESID 185 (M): -2.585 0.253 -1.433 1.117 -1.659 0.664 RESID 186 (C): -0.843 0.048 -3.935 -1.360 0.078 0.587 RESID 187 (Q): -1.829 0.147 -2.558 -0.759 1.166 -0.159 RESID 188 (I): 0.425 -0.059 -2.703 2.225 3.517 -0.074 RESID 189 (S): -0.470 -0.170 ----- 0.169 -0.680 0.027 RESID 190 (E): 2.306 0.092 -2.127 -0.323 0.473 -0.095 RESID 191 (Q): 1.962 0.091 -2.923 1.085 0.663 0.212 RESID 192 (I): -3.180 0.757 -2.569 -0.982 1.898 0.178 RESID 193 (Y): -3.433 -0.199 -2.440 0.136 -0.902 0.599 RESID 194 (Y): -2.958 0.702 -2.282 0.149 0.520 -0.039 RESID 195 (K): 0.225 -0.023 -2.103 0.728 -0.542 1.084 RESID 196 (V): 3.591 0.125 -0.589 2.002 -0.681 0.928 RESID 197 (I): 0.455 0.354 -3.616 -0.379 1.298 0.063 RESID 198 (K): 3.267 -0.003 -5.852 0.851 0.967 0.075 RESID 199 (D): -1.836 0.066 -2.044 1.019 -0.229 -0.245 RESID 200 (I): -0.739 -0.348 -1.069 2.025 -0.374 1.177 RESID 201 (E): -0.692 -0.063 -3.994 0.014 -0.017 0.119 RESID 202 (P): ----- -0.409 -1.623 -0.596 -0.916 ----- RESID 203 (G): 1.084 ----- -1.324 0.135 ----- 0.572 RESID 204 (E): -0.305 0.036 -2.354 1.319 -0.485 0.280 RESID 205 (E): -0.777 -1.275 -1.217 1.118 -1.996 -1.128 RESID 206 (L): 2.928 -0.325 -2.697 2.888 -0.686 0.365 RESID 207 (L): 1.137 0.995 ----- 0.386 4.473 1.366 RESID 208 (V): 1.157 0.748 -0.824 -0.805 -0.435 0.411 RESID 209 (H): -0.130 -0.443 ----- 3.486 4.695 -1.223 RESID 210 (V): -0.377 -0.220 ----- 2.809 -2.246 -0.744 RESID 211 (K): 1.060 0.145 -2.848 -2.554 0.777 -0.068 RESID 212 (E): 4.016 -0.191 -1.284 1.422 0.956 0.400 RESID 213 (G): 2.660 ----- -1.725 -0.069 ----- 0.196 RESID 214 (V): -4.076 -0.534 -1.506 -1.793 -0.353 -0.704 RESID 215 (Y): 5.580 -0.036 -2.177 -3.918 0.282 -0.348 RESID 216 (P): ----- -0.167 -3.975 0.583 -0.303 ----- RESID 217 (L): 2.347 0.148 -4.441 -1.668 0.956 -0.259 RESID 218 (G): 5.428 ----- -3.840 -1.488 ----- -0.389 RESID 219 (T): 0.833 -0.499 -2.338 0.372 0.561 -0.061 RESID 220 (V): 0.810 -0.096 -2.988 0.683 -0.586 0.440 RESID 221 (P): ----- 0.148 ----- -3.919 0.653 ----- RESID 222 (P): ----- 0.006 -2.906 -0.300 0.349 ----- RESID 223 (G): 1.116 ----- -2.198 -0.012 ----- 0.160 RESID 224 (L): 2.785 -0.399 -1.317 0.647 0.253 0.744 RESID 225 (D): 2.756 0.003 -3.831 -0.599 -0.062 0.057 DATA CS_STAT_INFO N RMS: 3.338 ppm Count: 156 Average Difference: -1.023 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 188 Average Difference: 0.025 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 2.741 ppm Count: 160 Average Difference: 2.547 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 173 Average Difference: 0.082 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 157 Average Difference: -0.329 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 158 Average Difference: -0.142 +/- 0.494 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.397 0.033 RESID 52 (S): C 172.144 172.144 175.409 -3.265 RESID 52 (S): CA 58.527 58.527 58.299 0.228 RESID 52 (S): CB 63.946 63.946 62.441 1.505 RESID 53 (G): N 110.774 110.774 115.232 -4.458 RESID 53 (G): C 170.744 170.744 173.431 -2.687 RESID 53 (G): CA 45.110 45.110 45.048 0.062 RESID 53 (G): H 8.471 8.471 8.366 0.105 RESID 54 (F): N 120.775 120.775 116.563 4.212 RESID 54 (F): HA 4.640 4.640 5.042 -0.402 RESID 54 (F): C 171.437 171.437 172.282 -0.845 RESID 54 (F): CA 55.790 55.790 54.456 1.334 RESID 54 (F): CB 39.224 39.224 39.414 -0.191 RESID 54 (F): H 8.047 8.047 7.303 0.744 RESID 55 (P): HA 4.479 4.479 4.511 -0.032 RESID 55 (P): C 174.390 174.390 176.396 -2.006 RESID 55 (P): CA 63.452 63.452 63.241 0.211 RESID 55 (P): CB 32.207 32.207 32.536 -0.329 RESID 56 (T): N 113.925 113.925 116.926 -3.001 RESID 56 (T): HA 4.340 4.340 4.445 -0.105 RESID 56 (T): C 172.146 172.146 175.530 -3.384 RESID 56 (T): CA 61.752 61.752 63.326 -1.574 RESID 56 (T): CB 70.179 70.179 69.231 0.948 RESID 56 (T): H 8.264 8.264 8.265 -0.001 RESID 57 (S): N 117.375 117.375 119.254 -1.879 RESID 57 (S): HA 4.438 4.438 4.498 -0.060 RESID 57 (S): C 172.095 172.095 173.450 -1.355 RESID 57 (S): CA 58.676 58.676 57.993 0.682 RESID 57 (S): CB 63.957 63.957 62.700 1.256 RESID 57 (S): H 8.323 8.323 7.875 0.448 RESID 58 (E): N 122.504 122.504 120.807 1.697 RESID 58 (E): HA 4.233 4.233 4.239 -0.006 RESID 58 (E): C 173.336 173.336 175.693 -2.357 RESID 58 (E): CA 56.854 56.854 57.266 -0.412 RESID 58 (E): CB 30.463 30.463 29.282 1.181 RESID 58 (E): H 8.449 8.449 7.833 0.616 RESID 59 (D): N 120.563 120.563 122.062 -1.499 RESID 59 (D): HA 4.521 4.521 4.455 0.066 RESID 59 (D): C 173.225 173.225 175.558 -2.333 RESID 59 (D): CA 54.406 54.406 54.953 -0.547 RESID 59 (D): CB 41.335 41.335 40.772 0.563 RESID 59 (D): H 8.167 8.167 8.737 -0.570 RESID 60 (F): N 120.793 120.793 117.812 2.981 RESID 60 (F): HA 4.626 4.626 4.808 -0.182 RESID 60 (F): C 172.838 172.838 175.733 -2.895 RESID 60 (F): CA 57.735 57.735 56.241 1.494 RESID 60 (F): CB 39.727 39.727 38.453 1.274 RESID 60 (F): H 8.088 8.088 7.603 0.485 RESID 61 (T): N 119.640 119.640 115.384 4.256 RESID 61 (T): HA 4.491 4.491 4.313 0.178 RESID 61 (T): C 169.676 169.676 173.631 -3.955 RESID 61 (T): CA 59.981 59.981 62.554 -2.573 RESID 61 (T): CB 70.028 70.028 67.321 2.707 RESID 61 (T): H 8.018 8.018 8.093 -0.075 RESID 62 (P): HA 4.329 4.329 4.436 -0.107 RESID 62 (P): C 174.240 174.240 176.912 -2.672 RESID 62 (P): CA 63.183 63.183 62.863 0.320 RESID 62 (P): CB 32.342 32.342 32.191 0.150 RESID 63 (K): N 122.264 122.264 124.602 -2.338 RESID 63 (K): HA 4.272 4.272 4.487 -0.215 RESID 63 (K): C 174.038 174.038 176.691 -2.653 RESID 63 (K): CA 56.222 56.222 55.797 0.425 RESID 63 (K): CB 33.296 33.296 31.424 1.872 RESID 63 (K): H 8.444 8.444 8.383 0.061 RESID 64 (E): N 122.351 122.351 122.401 -0.050 RESID 64 (E): HA 4.258 4.258 4.175 0.083 RESID 64 (E): C 174.233 174.233 177.283 -3.050 RESID 64 (E): CA 56.873 56.873 56.952 -0.079 RESID 64 (E): CB 30.414 30.414 29.966 0.448 RESID 64 (E): H 8.480 8.480 8.257 0.223 RESID 65 (G): N 110.469 110.469 110.908 -0.439 RESID 65 (G): C 171.200 171.200 173.472 -2.272 RESID 65 (G): CA 45.165 45.165 44.570 0.595 RESID 65 (G): H 8.469 8.469 8.215 0.254 RESID 66 (S): N 116.744 116.744 117.977 -1.233 RESID 66 (S): HA 4.764 4.764 4.490 0.274 RESID 66 (S): C 170.460 170.460 173.682 -3.222 RESID 66 (S): CA 56.478 56.478 56.690 -0.212 RESID 66 (S): CB 63.693 63.693 63.035 0.658 RESID 66 (S): H 8.201 8.201 8.197 0.004 RESID 67 (P): HA 4.386 4.386 4.043 0.343 RESID 67 (P): C 173.857 173.857 177.029 -3.172 RESID 67 (P): CA 63.281 63.281 62.200 1.081 RESID 67 (P): CB 32.098 32.098 31.726 0.372 RESID 68 (Y): N 120.095 120.095 121.137 -1.042 RESID 68 (Y): HA 4.492 4.492 4.180 0.312 RESID 68 (Y): C 172.715 172.715 176.667 -3.952 RESID 68 (Y): CA 58.093 58.093 60.980 -2.886 RESID 68 (Y): CB 39.015 39.015 38.905 0.110 RESID 68 (Y): H 8.082 8.082 8.467 -0.385 RESID 69 (E): N 123.930 123.930 118.701 5.229 RESID 69 (E): HA 4.215 4.215 3.979 0.236 RESID 69 (E): C 172.254 172.254 176.613 -4.359 RESID 69 (E): CA 55.675 55.675 56.876 -1.200 RESID 69 (E): CB 31.093 31.093 29.596 1.497 RESID 69 (E): H 7.923 7.923 8.401 -0.478 RESID 70 (A): N 127.077 127.077 124.560 2.517 RESID 70 (A): HA 4.451 4.451 4.470 -0.019 RESID 70 (A): C 172.765 172.765 176.263 -3.498 RESID 70 (A): CA 50.567 50.567 50.655 -0.088 RESID 70 (A): CB 18.263 18.263 18.813 -0.550 RESID 70 (A): H 8.181 8.181 8.135 0.046 RESID 71 (P): HA 4.359 4.359 4.220 0.139 RESID 71 (P): C 173.821 173.821 177.783 -3.962 RESID 71 (P): CA 62.961 62.961 64.845 -1.884 RESID 71 (P): CB 32.176 32.176 32.073 0.103 RESID 72 (V): N 120.354 120.354 116.542 3.812 RESID 72 (V): HA 4.016 4.016 3.960 0.056 RESID 72 (V): C 172.842 172.842 176.095 -3.253 RESID 72 (V): CA 62.143 62.143 63.473 -1.330 RESID 72 (V): CB 33.027 33.027 31.459 1.568 RESID 72 (V): H 8.086 8.086 7.733 0.353 RESID 73 (Y): N 125.130 125.130 118.802 6.328 RESID 73 (Y): HA 4.618 4.618 4.579 0.039 RESID 73 (Y): C 171.991 171.991 175.004 -3.013 RESID 73 (Y): CA 57.616 57.616 57.669 -0.053 RESID 73 (Y): CB 39.321 39.321 39.103 0.218 RESID 73 (Y): H 8.282 8.282 7.838 0.444 RESID 74 (I): N 126.556 126.556 121.718 4.838 RESID 74 (I): HA 4.371 4.371 4.270 0.101 RESID 74 (I): C 171.383 171.383 175.246 -3.863 RESID 74 (I): CA 58.034 58.034 59.037 -1.003 RESID 74 (I): CB 38.997 38.997 38.348 0.649 RESID 74 (I): H 8.070 8.070 8.348 -0.278 RESID 75 (P): HA 4.200 4.200 4.319 -0.119 RESID 75 (P): C 174.350 174.350 176.202 -1.852 RESID 75 (P): CA 63.424 63.424 64.084 -0.660 RESID 75 (P): CB 32.296 32.296 31.760 0.536 RESID 76 (E): N 120.037 120.037 119.173 0.864 RESID 76 (E): HA 4.190 4.190 4.399 -0.209 RESID 76 (E): C 173.531 173.531 175.509 -1.978 RESID 76 (E): CA 57.027 57.027 55.780 1.247 RESID 76 (E): CB 30.427 30.427 30.432 -0.005 RESID 76 (E): H 8.437 8.437 7.832 0.606 RESID 77 (D): N 120.575 120.575 117.418 3.157 RESID 77 (D): HA 4.588 4.588 4.714 -0.126 RESID 77 (D): C 173.044 173.044 175.664 -2.620 RESID 77 (D): CA 54.336 54.336 53.703 0.633 RESID 77 (D): CB 41.020 41.020 41.230 -0.210 RESID 77 (D): H 8.335 8.335 8.301 0.034 RESID 78 (I): N 122.111 122.111 118.550 3.561 RESID 78 (I): HA 4.455 4.455 4.561 -0.106 RESID 78 (I): C 171.247 171.247 173.890 -2.643 RESID 78 (I): CA 58.394 58.394 58.150 0.244 RESID 78 (I): CB 39.184 39.184 37.786 1.398 RESID 78 (I): H 7.719 7.719 7.556 0.163 RESID 79 (P): HA 4.463 4.463 4.713 -0.250 RESID 79 (P): C 173.022 173.022 175.563 -2.541 RESID 79 (P): CA 62.999 62.999 62.819 0.180 RESID 79 (P): CB 31.525 31.525 32.458 -0.933 RESID 80 (I): N 123.157 123.157 118.076 5.081 RESID 80 (I): HA 4.274 4.274 4.856 -0.582 RESID 80 (I): C 170.580 170.580 174.007 -3.427 RESID 80 (I): CA 57.508 57.508 56.798 0.710 RESID 80 (I): CB 41.706 41.706 39.467 2.239 RESID 80 (I): H 8.064 8.064 8.149 -0.085 RESID 81 (P): HA 4.302 4.302 4.624 -0.322 RESID 81 (P): C 173.267 173.267 177.406 -4.139 RESID 81 (P): CA 63.302 63.302 62.338 0.964 RESID 81 (P): CB 32.515 32.515 32.627 -0.112 RESID 82 (A): N 120.041 120.041 124.591 -4.550 RESID 82 (A): HA 4.109 4.109 3.837 0.272 RESID 82 (A): C 174.993 174.993 178.022 -3.029 RESID 82 (A): CA 54.203 54.203 54.809 -0.606 RESID 82 (A): CB 18.889 18.889 18.752 0.137 RESID 82 (A): H 8.198 8.198 9.089 -0.891 RESID 83 (D): N 112.789 112.789 115.927 -3.138 RESID 83 (D): HA 4.058 4.058 4.176 -0.118 RESID 83 (D): C 170.378 170.378 175.274 -4.896 RESID 83 (D): CA 54.467 54.467 57.492 -3.025 RESID 83 (D): CB 40.043 40.043 40.901 -0.858 RESID 83 (D): H 7.979 7.979 7.622 0.357 RESID 84 (F): N 116.398 116.398 114.321 2.077 RESID 84 (F): HA 5.321 5.321 4.657 0.664 RESID 84 (F): C 170.082 170.082 174.941 -4.859 RESID 84 (F): CA 55.924 55.924 56.252 -0.328 RESID 84 (F): CB 43.805 43.805 40.459 3.346 RESID 84 (F): H 7.815 7.815 7.159 0.656 RESID 85 (E): N 114.685 114.685 122.166 -7.481 RESID 85 (E): HA 4.749 4.749 4.652 0.097 RESID 85 (E): C 171.666 171.666 174.634 -2.968 RESID 85 (E): CA 54.438 54.438 54.400 0.038 RESID 85 (E): CB 33.788 33.788 33.292 0.496 RESID 85 (E): H 8.975 8.975 8.602 0.373 RESID 86 (L): N 123.010 123.010 126.547 -3.537 RESID 86 (L): HA 5.643 5.643 4.680 0.963 RESID 86 (L): C 174.140 174.140 175.138 -0.998 RESID 86 (L): CA 53.490 53.490 54.132 -0.642 RESID 86 (L): CB 43.065 43.065 44.660 -1.595 RESID 86 (L): H 8.676 8.676 8.629 0.047 RESID 87 (R): N 119.397 119.397 123.027 -3.630 RESID 87 (R): HA 4.443 4.443 4.607 -0.164 RESID 87 (R): C 173.059 173.059 174.771 -1.712 RESID 87 (R): CA 55.249 55.249 54.881 0.368 RESID 87 (R): CB 32.472 32.472 31.691 0.781 RESID 87 (R): H 8.625 8.625 8.187 0.438 RESID 88 (E): N 124.841 124.841 125.460 -0.619 RESID 88 (E): HA 4.040 4.040 4.507 -0.467 RESID 88 (E): C 173.449 173.449 176.392 -2.943 RESID 88 (E): CA 59.203 59.203 57.351 1.852 RESID 88 (E): CB 30.222 30.222 30.300 -0.078 RESID 88 (E): H 8.901 8.901 8.675 0.226 RESID 89 (S): N 120.127 120.127 118.963 1.164 RESID 89 (S): HA 3.839 3.839 4.769 -0.930 RESID 89 (S): CA 56.325 56.325 58.877 -2.553 RESID 89 (S): CB 63.971 63.971 64.960 -0.989 RESID 89 (S): H 9.243 9.243 8.860 0.383 RESID 90 (S): C 172.661 172.661 174.136 -1.475 RESID 90 (S): CA 60.661 60.661 58.425 2.236 RESID 90 (S): CB 64.349 64.349 64.159 0.190 RESID 90 (S): H 8.819 8.819 8.320 0.499 RESID 91 (I): N 128.603 128.603 118.038 10.565 RESID 91 (I): CA 56.852 56.852 60.039 -3.187 RESID 91 (I): CB 35.456 35.456 36.912 -1.456 RESID 91 (I): H 9.136 9.136 8.331 0.805 RESID 92 (P): HA 4.363 4.363 4.302 0.061 RESID 92 (P): C 175.824 175.824 177.414 -1.590 RESID 92 (P): CA 64.222 64.222 64.651 -0.429 RESID 92 (P): CB 31.742 31.742 31.491 0.251 RESID 93 (G): N 112.339 112.339 112.021 0.318 RESID 93 (G): C 172.267 172.267 174.750 -2.483 RESID 93 (G): CA 45.870 45.870 45.689 0.181 RESID 93 (G): H 8.867 8.867 8.673 0.194 RESID 94 (A): N 122.525 122.525 124.995 -2.470 RESID 94 (A): HA 4.183 4.183 4.812 -0.629 RESID 94 (A): C 174.910 174.910 177.894 -2.984 RESID 94 (A): CA 54.196 54.196 52.780 1.416 RESID 94 (A): CB 19.762 19.762 20.211 -0.449 RESID 94 (A): H 7.717 7.717 7.702 0.015 RESID 95 (G): N 105.191 105.191 106.664 -1.473 RESID 95 (G): C 170.989 170.989 174.223 -3.234 RESID 95 (G): CA 44.292 44.292 44.125 0.167 RESID 95 (G): H 8.240 8.240 8.225 0.015 RESID 96 (L): N 123.649 123.649 120.823 2.826 RESID 96 (L): HA 4.108 4.108 4.234 -0.126 RESID 96 (L): C 173.988 173.988 175.967 -1.979 RESID 96 (L): CA 55.745 55.745 55.793 -0.048 RESID 96 (L): CB 43.589 43.589 42.027 1.562 RESID 96 (L): H 8.738 8.738 7.693 1.045 RESID 97 (G): N 109.780 109.780 109.659 0.121 RESID 97 (G): C 169.167 169.167 172.445 -3.278 RESID 97 (G): CA 43.700 43.700 44.891 -1.191 RESID 97 (G): H 8.817 8.817 8.478 0.339 RESID 98 (V): N 118.981 118.981 114.871 4.110 RESID 98 (V): HA 4.758 4.758 4.981 -0.223 RESID 98 (V): C 171.337 171.337 174.088 -2.751 RESID 98 (V): CA 62.239 62.239 59.224 3.015 RESID 98 (V): CB 33.959 33.959 35.351 -1.392 RESID 98 (V): H 8.789 8.789 7.882 0.907 RESID 99 (W): N 127.030 127.030 124.974 2.056 RESID 99 (W): HA 5.021 5.021 5.183 -0.162 RESID 99 (W): C 173.710 173.710 175.960 -2.250 RESID 99 (W): CA 55.577 55.577 55.649 -0.072 RESID 99 (W): CB 30.688 30.688 29.297 1.391 RESID 99 (W): H 9.475 9.475 9.170 0.305 RESID 100 (A): N 124.398 124.398 128.104 -3.706 RESID 100 (A): HA 4.596 4.596 4.487 0.109 RESID 100 (A): C 177.712 177.712 177.449 0.263 RESID 100 (A): CA 53.541 53.541 52.564 0.977 RESID 100 (A): CB 19.977 19.977 19.257 0.720 RESID 100 (A): H 8.891 8.891 8.819 0.072 RESID 101 (K): N 120.235 120.235 123.420 -3.185 RESID 101 (K): HA 4.503 4.503 4.261 0.242 RESID 101 (K): C 172.284 172.284 175.727 -3.443 RESID 101 (K): CA 56.091 56.091 56.133 -0.042 RESID 101 (K): CB 32.425 32.425 32.279 0.146 RESID 101 (K): H 8.691 8.691 8.198 0.493 RESID 102 (R): N 116.561 116.561 115.820 0.741 RESID 102 (R): HA 4.602 4.602 4.510 0.092 RESID 102 (R): C 169.909 169.909 174.513 -4.604 RESID 102 (R): CA 53.700 53.700 53.640 0.060 RESID 102 (R): CB 32.645 32.645 32.835 -0.190 RESID 102 (R): H 7.701 7.701 7.482 0.219 RESID 103 (K): N 118.794 118.794 121.765 -2.971 RESID 103 (K): HA 4.626 4.626 4.451 0.175 RESID 103 (K): C 174.856 174.856 175.406 -0.550 RESID 103 (K): CA 56.208 56.208 55.188 1.020 RESID 103 (K): CB 33.104 33.104 31.731 1.373 RESID 103 (K): H 8.233 8.233 8.261 -0.028 RESID 104 (M): N 126.735 126.735 124.897 1.838 RESID 104 (M): HA 4.761 4.761 4.871 -0.110 RESID 104 (M): C 172.149 172.149 176.282 -4.133 RESID 104 (M): CA 53.856 53.856 55.651 -1.795 RESID 104 (M): CB 35.235 35.235 34.452 0.783 RESID 104 (M): H 9.428 9.428 8.277 1.151 RESID 105 (E): N 122.936 122.936 118.542 4.394 RESID 105 (E): HA 4.487 4.487 4.759 -0.272 RESID 105 (E): C 173.409 173.409 174.720 -1.311 RESID 105 (E): CA 54.831 54.831 54.545 0.286 RESID 105 (E): CB 32.214 32.214 32.868 -0.654 RESID 105 (E): H 9.056 9.056 9.380 -0.324 RESID 106 (A): N 122.378 122.378 123.261 -0.883 RESID 106 (A): HA 3.587 3.587 4.008 -0.421 RESID 106 (A): C 175.534 175.534 178.167 -2.633 RESID 106 (A): CA 53.751 53.751 53.492 0.259 RESID 106 (A): CB 17.499 17.499 17.904 -0.405 RESID 106 (A): H 8.491 8.491 8.685 -0.194 RESID 107 (G): N 111.815 111.815 113.715 -1.900 RESID 107 (G): C 172.387 172.387 174.733 -2.346 RESID 107 (G): CA 44.818 44.818 44.734 0.084 RESID 107 (G): H 8.969 8.969 8.664 0.305 RESID 108 (E): N 121.862 121.862 120.495 1.367 RESID 108 (E): HA 4.209 4.209 4.428 -0.219 RESID 108 (E): C 172.323 172.323 175.134 -2.811 RESID 108 (E): CA 59.041 59.041 56.394 2.647 RESID 108 (E): CB 30.801 30.801 30.829 -0.028 RESID 108 (E): H 7.978 7.978 7.656 0.322 RESID 109 (R): N 120.380 120.380 118.369 2.011 RESID 109 (R): HA 5.452 5.452 5.377 0.075 RESID 109 (R): C 172.971 172.971 174.843 -1.872 RESID 109 (R): CA 54.884 54.884 54.669 0.215 RESID 109 (R): CB 34.180 34.180 34.082 0.098 RESID 109 (R): H 8.607 8.607 8.493 0.114 RESID 110 (L): N 122.879 122.879 119.582 3.297 RESID 110 (L): HA 5.020 5.020 4.908 0.112 RESID 110 (L): C 172.972 172.972 175.689 -2.717 RESID 110 (L): CA 53.961 53.961 52.767 1.194 RESID 110 (L): CB 45.416 45.416 45.155 0.261 RESID 110 (L): H 9.389 9.389 9.033 0.356 RESID 111 (G): N 108.477 108.477 106.669 1.808 RESID 111 (G): C 168.520 168.520 171.268 -2.748 RESID 111 (G): CA 43.599 43.599 45.183 -1.584 RESID 111 (G): H 8.877 8.877 8.367 0.510 RESID 112 (P): HA 3.858 3.858 4.527 -0.669 RESID 112 (P): CA 62.473 62.473 61.726 0.747 RESID 112 (P): CB 35.305 35.305 32.127 3.178 RESID 113 (C): N 118.717 118.717 122.723 -4.006 RESID 113 (C): HA 4.290 4.290 4.246 0.044 RESID 113 (C): C 171.349 171.349 174.397 -3.048 RESID 113 (C): CA 58.331 58.331 59.952 -1.621 RESID 113 (C): CB 28.656 28.656 27.047 1.609 RESID 113 (C): H 8.701 8.701 8.096 0.605 RESID 114 (V): N 122.343 122.343 114.292 8.051 RESID 114 (V): HA 4.142 4.142 4.332 -0.190 RESID 114 (V): CA 62.188 62.188 59.641 2.547 RESID 114 (V): CB 32.921 32.921 30.761 2.160 RESID 114 (V): H 8.237 8.237 7.559 0.678 RESID 115 (V): N 123.058 123.058 118.833 4.225 RESID 115 (V): HA 4.139 4.139 4.239 -0.100 RESID 115 (V): C 172.743 172.743 176.337 -3.594 RESID 115 (V): CA 61.879 61.879 60.806 1.073 RESID 115 (V): CB 33.370 33.370 31.786 1.584 RESID 115 (V): H 8.049 8.049 7.212 0.837 RESID 116 (V): N 124.810 124.810 128.220 -3.410 RESID 116 (V): HA 4.390 4.390 4.069 0.321 RESID 116 (V): C 171.398 171.398 174.916 -3.518 RESID 116 (V): CA 59.689 59.689 63.197 -3.508 RESID 116 (V): CB 33.203 33.203 31.477 1.726 RESID 116 (V): H 8.253 8.253 8.430 -0.177 RESID 117 (P): HA 4.354 4.354 4.501 -0.147 RESID 117 (P): C 173.835 173.835 177.229 -3.394 RESID 117 (P): CA 62.992 62.992 63.605 -0.613 RESID 117 (P): CB 32.213 32.213 32.343 -0.130 RESID 118 (R): N 121.257 121.257 116.913 4.344 RESID 118 (R): HA 4.225 4.225 4.594 -0.369 RESID 118 (R): C 173.724 173.724 174.878 -1.154 RESID 118 (R): CA 56.202 56.202 54.352 1.850 RESID 118 (R): CB 31.270 31.270 32.478 -1.208 RESID 118 (R): H 8.287 8.287 8.082 0.205 RESID 119 (A): N 124.909 124.909 122.804 2.105 RESID 119 (A): HA 4.240 4.240 4.332 -0.092 RESID 119 (A): C 174.636 174.636 176.689 -2.053 RESID 119 (A): CA 52.548 52.548 52.128 0.420 RESID 119 (A): CB 19.435 19.435 18.060 1.375 RESID 119 (A): H 8.344 8.344 8.344 0.000 RESID 120 (A): N 123.145 123.145 126.781 -3.636 RESID 120 (A): HA 4.237 4.237 4.413 -0.176 RESID 120 (A): C 174.814 174.814 177.220 -2.406 RESID 120 (A): CA 52.503 52.503 50.734 1.769 RESID 120 (A): CB 19.607 19.607 20.229 -0.622 RESID 120 (A): H 8.144 8.144 7.695 0.449 RESID 121 (A): N 122.898 122.898 121.368 1.530 RESID 121 (A): HA 4.276 4.276 4.006 0.270 RESID 121 (A): C 174.877 174.877 178.596 -3.719 RESID 121 (A): CA 52.526 52.526 54.649 -2.123 RESID 121 (A): CB 19.652 19.652 18.894 0.758 RESID 121 (A): H 8.175 8.175 8.461 -0.286 RESID 122 (K): N 120.199 120.199 117.138 3.061 RESID 122 (K): HA 4.288 4.288 4.219 0.069 RESID 122 (K): C 174.079 174.079 177.772 -3.693 RESID 122 (K): CA 56.340 56.340 57.342 -1.002 RESID 122 (K): CB 33.465 33.465 33.613 -0.148 RESID 122 (K): H 8.270 8.270 8.306 -0.036 RESID 123 (E): N 121.574 121.574 111.965 9.609 RESID 123 (E): HA 4.149 4.149 4.535 -0.386 RESID 123 (E): C 174.001 174.001 176.482 -2.481 RESID 123 (E): CA 57.163 57.163 56.655 0.508 RESID 123 (E): CB 30.195 30.195 32.658 -2.463 RESID 123 (E): H 8.510 8.510 8.810 -0.300 RESID 124 (T): N 112.720 112.720 114.087 -1.367 RESID 124 (T): HA 4.237 4.237 4.576 -0.339 RESID 124 (T): C 171.486 171.486 175.484 -3.998 RESID 124 (T): CA 61.710 61.710 62.319 -0.609 RESID 124 (T): CB 69.961 69.961 69.635 0.326 RESID 124 (T): H 7.874 7.874 8.891 -1.017 RESID 125 (D): N 122.220 122.220 124.171 -1.951 RESID 125 (D): HA 4.531 4.531 4.373 0.158 RESID 125 (D): C 173.272 173.272 174.845 -1.573 RESID 125 (D): CA 54.486 54.486 57.362 -2.876 RESID 125 (D): CB 41.310 41.310 41.437 -0.127 RESID 125 (D): H 8.138 8.138 9.302 -1.164 RESID 126 (F): N 120.262 120.262 111.644 8.618 RESID 126 (F): HA 4.494 4.494 4.841 -0.347 RESID 126 (F): C 173.581 173.581 174.985 -1.404 RESID 126 (F): CA 58.198 58.198 56.005 2.192 RESID 126 (F): CB 39.511 39.511 41.474 -1.963 RESID 126 (F): H 8.129 8.129 7.431 0.698 RESID 127 (G): N 110.244 110.244 109.582 0.662 RESID 127 (G): C 171.544 171.544 175.421 -3.877 RESID 127 (G): CA 45.653 45.653 45.646 0.007 RESID 127 (G): H 8.274 8.274 9.038 -0.764 RESID 128 (W): N 120.677 120.677 118.467 2.210 RESID 128 (W): HA 4.583 4.583 4.285 0.298 RESID 128 (W): C 173.767 173.767 175.101 -1.334 RESID 128 (W): CA 57.759 57.759 58.512 -0.753 RESID 128 (W): CB 29.746 29.746 28.573 1.173 RESID 128 (W): H 7.854 7.854 8.756 -0.902 RESID 129 (E): N 121.560 121.560 114.663 6.897 RESID 129 (E): HA 4.104 4.104 4.214 -0.110 RESID 129 (E): C 173.635 173.635 176.313 -2.678 RESID 129 (E): CA 57.240 57.240 56.132 1.108 RESID 129 (E): CB 30.324 30.324 29.532 0.792 RESID 129 (E): H 8.399 8.399 7.629 0.770 RESID 130 (Q): N 120.507 120.507 117.193 3.314 RESID 130 (Q): HA 4.217 4.217 4.417 -0.200 RESID 130 (Q): C 173.104 173.104 176.532 -3.428 RESID 130 (Q): CA 56.195 56.195 55.967 0.228 RESID 130 (Q): CB 29.658 29.658 31.560 -1.902 RESID 130 (Q): H 8.117 8.117 7.541 0.576 RESID 131 (I): N 121.917 121.917 117.210 4.707 RESID 131 (I): HA 4.127 4.127 4.512 -0.385 RESID 131 (I): C 173.479 173.479 174.932 -1.453 RESID 131 (I): CA 61.418 61.418 60.306 1.112 RESID 131 (I): CB 38.753 38.753 39.373 -0.620 RESID 131 (I): H 8.043 8.043 8.791 -0.748 RESID 132 (L): N 125.652 125.652 118.121 7.531 RESID 132 (L): HA 4.435 4.435 4.839 -0.404 RESID 132 (L): C 174.619 174.619 175.437 -0.818 RESID 132 (L): CA 55.161 55.161 54.828 0.333 RESID 132 (L): CB 42.404 42.404 45.945 -3.541 RESID 132 (L): H 8.266 8.266 8.396 -0.130 RESID 133 (T): N 114.237 114.237 114.681 -0.444 RESID 133 (T): HA 4.231 4.231 4.654 -0.423 RESID 133 (T): C 171.483 171.483 173.629 -2.146 RESID 133 (T): CA 61.850 61.850 62.008 -0.158 RESID 133 (T): CB 70.011 70.011 71.122 -1.111 RESID 133 (T): H 8.031 8.031 8.251 -0.220 RESID 134 (D): N 122.360 122.360 121.686 0.674 RESID 134 (D): HA 4.616 4.616 4.472 0.144 RESID 134 (D): C 173.418 173.418 173.840 -0.422 RESID 134 (D): CA 54.601 54.601 54.907 -0.306 RESID 134 (D): CB 41.288 41.288 43.332 -2.044 RESID 134 (D): H 8.288 8.288 7.656 0.632 RESID 135 (V): N 119.071 119.071 121.523 -2.452 RESID 135 (V): HA 4.105 4.105 4.496 -0.391 RESID 135 (V): C 173.372 173.372 175.702 -2.330 RESID 135 (V): CA 62.340 62.340 62.434 -0.095 RESID 135 (V): CB 33.053 33.053 32.250 0.803 RESID 135 (V): H 7.934 7.934 8.356 -0.422 RESID 136 (E): N 124.266 124.266 120.913 3.353 RESID 136 (E): HA 4.293 4.293 4.074 0.219 RESID 136 (E): C 173.594 173.594 177.536 -3.942 RESID 136 (E): CA 56.651 56.651 58.602 -1.951 RESID 136 (E): CB 30.613 30.613 29.241 1.372 RESID 136 (E): H 8.385 8.385 8.489 -0.104 RESID 137 (V): N 121.477 121.477 115.842 5.635 RESID 137 (V): HA 4.126 4.126 4.197 -0.071 RESID 137 (V): C 173.356 173.356 176.307 -2.951 RESID 137 (V): CA 62.187 62.187 63.143 -0.956 RESID 137 (V): CB 33.140 33.140 32.983 0.156 RESID 137 (V): H 8.139 8.139 7.822 0.317 RESID 138 (S): N 120.905 120.905 115.615 5.290 RESID 138 (S): HA 4.342 4.342 4.855 -0.513 RESID 138 (S): C 170.251 170.251 172.195 -1.944 RESID 138 (S): CA 56.286 56.286 55.792 0.494 RESID 138 (S): CB 63.474 63.474 64.686 -1.212 RESID 138 (S): H 8.429 8.429 8.019 0.410 RESID 139 (P): HA 4.410 4.410 4.494 -0.084 RESID 139 (P): C 174.425 174.425 176.601 -2.176 RESID 139 (P): CA 63.588 63.588 63.062 0.526 RESID 139 (P): CB 32.235 32.235 32.318 -0.083 RESID 140 (Q): N 120.148 120.148 122.454 -2.306 RESID 140 (Q): HA 4.269 4.269 4.014 0.255 RESID 140 (Q): C 173.522 173.522 176.101 -2.579 RESID 140 (Q): CA 56.195 56.195 56.989 -0.794 RESID 140 (Q): CB 29.695 29.695 29.310 0.385 RESID 140 (Q): H 8.407 8.407 8.302 0.105 RESID 141 (E): N 121.906 121.906 117.086 4.820 RESID 141 (E): HA 4.255 4.255 3.944 0.311 RESID 141 (E): C 174.411 174.411 177.860 -3.449 RESID 141 (E): CA 57.066 57.066 57.556 -0.490 RESID 141 (E): CB 30.239 30.239 29.396 0.843 RESID 141 (E): H 8.372 8.372 8.172 0.200 RESID 142 (G): N 109.893 109.893 106.953 2.940 RESID 142 (G): C 171.415 171.415 174.913 -3.498 RESID 142 (G): CA 45.483 45.483 45.412 0.071 RESID 142 (G): H 8.439 8.439 8.543 -0.104 RESID 143 (C): N 118.750 118.750 118.723 0.027 RESID 143 (C): HA 4.523 4.523 3.949 0.574 RESID 143 (C): C 172.064 172.064 174.055 -1.991 RESID 143 (C): CA 58.616 58.616 61.692 -3.076 RESID 143 (C): CB 28.303 28.303 28.210 0.093 RESID 143 (C): H 8.129 8.129 7.915 0.214 RESID 144 (I): N 123.351 123.351 119.631 3.720 RESID 144 (I): HA 4.242 4.242 3.849 0.393 RESID 144 (I): C 173.736 173.736 175.038 -1.302 RESID 144 (I): CA 61.464 61.464 62.028 -0.564 RESID 144 (I): CB 38.870 38.870 35.994 2.876 RESID 144 (I): H 8.283 8.283 8.291 -0.008 RESID 145 (T): N 119.093 119.093 116.917 2.176 RESID 145 (T): HA 4.311 4.311 4.538 -0.227 RESID 145 (T): C 171.494 171.494 174.245 -2.751 RESID 145 (T): CA 62.220 62.220 60.905 1.315 RESID 145 (T): CB 69.808 69.808 67.766 2.042 RESID 145 (T): H 8.223 8.223 8.228 -0.005 RESID 146 (K): N 124.629 124.629 125.350 -0.721 RESID 146 (K): HA 4.374 4.374 4.220 0.154 RESID 146 (K): C 173.611 173.611 177.110 -3.499 RESID 146 (K): CA 56.308 56.308 58.041 -1.733 RESID 146 (K): CB 33.454 33.454 32.409 1.045 RESID 146 (K): H 8.297 8.297 8.467 -0.170 RESID 147 (I): N 122.693 122.693 117.991 4.702 RESID 147 (I): HA 4.176 4.176 4.260 -0.084 RESID 147 (I): C 173.623 173.623 175.982 -2.359 RESID 147 (I): CA 61.363 61.363 61.882 -0.519 RESID 147 (I): CB 38.938 38.938 38.444 0.493 RESID 147 (I): H 8.246 8.246 7.894 0.352 RESID 148 (S): N 119.456 119.456 118.811 0.645 RESID 148 (S): HA 4.436 4.436 4.623 -0.187 RESID 148 (S): C 171.932 171.932 173.183 -1.251 RESID 148 (S): CA 58.526 58.526 57.947 0.579 RESID 148 (S): CB 64.030 64.030 64.083 -0.053 RESID 148 (S): H 8.302 8.302 8.545 -0.243 RESID 149 (E): N 123.074 123.074 122.209 0.865 RESID 149 (E): HA 4.266 4.266 4.141 0.125 RESID 149 (E): C 173.430 173.430 174.950 -1.520 RESID 149 (E): CA 56.990 56.990 56.967 0.023 RESID 149 (E): CB 30.644 30.644 29.991 0.653 RESID 149 (E): H 8.458 8.458 8.531 -0.073 RESID 150 (D): N 120.974 120.974 118.527 2.447 RESID 150 (D): HA 4.594 4.594 4.683 -0.089 RESID 150 (D): C 173.710 173.710 175.876 -2.166 RESID 150 (D): CA 54.358 54.358 53.468 0.891 RESID 150 (D): CB 41.292 41.292 41.416 -0.124 RESID 150 (D): H 8.335 8.335 8.467 -0.132 RESID 151 (L): N 123.113 123.113 119.412 3.701 RESID 151 (L): HA 4.282 4.282 4.163 0.119 RESID 151 (L): C 175.545 175.545 177.919 -2.374 RESID 151 (L): CA 55.707 55.707 56.063 -0.356 RESID 151 (L): CB 42.160 42.160 42.496 -0.336 RESID 151 (L): H 8.232 8.232 8.413 -0.181 RESID 152 (G): N 109.218 109.218 107.818 1.400 RESID 152 (G): C 171.965 171.965 173.541 -1.576 RESID 152 (G): CA 45.758 45.758 45.325 0.432 RESID 152 (G): H 8.459 8.459 8.656 -0.197 RESID 153 (S): N 115.453 115.453 114.457 0.996 RESID 153 (S): HA 4.400 4.400 4.375 0.025 RESID 153 (S): C 172.166 172.166 173.553 -1.387 RESID 153 (S): CA 58.773 58.773 59.248 -0.475 RESID 153 (S): CB 64.029 64.029 63.565 0.464 RESID 153 (S): H 8.101 8.101 8.001 0.100 RESID 154 (E): N 122.670 122.670 120.325 2.345 RESID 154 (E): HA 4.238 4.238 4.486 -0.248 RESID 154 (E): C 173.872 173.872 174.535 -0.663 RESID 154 (E): CA 57.202 57.202 55.924 1.278 RESID 154 (E): CB 30.209 30.209 30.546 -0.337 RESID 154 (E): H 8.544 8.544 7.765 0.779 RESID 155 (K): N 121.098 121.098 119.350 1.748 RESID 155 (K): HA 4.217 4.217 4.266 -0.049 RESID 155 (K): C 173.533 173.533 174.483 -0.950 RESID 155 (K): CA 56.645 56.645 55.376 1.270 RESID 155 (K): CB 33.184 33.184 32.056 1.128 RESID 155 (K): H 8.129 8.129 7.763 0.366 RESID 156 (F): N 120.374 120.374 120.181 0.193 RESID 156 (F): HA 4.639 4.639 4.541 0.098 RESID 156 (F): C 172.778 172.778 176.148 -3.370 RESID 156 (F): CA 57.750 57.750 56.571 1.179 RESID 156 (F): CB 39.923 39.923 39.732 0.191 RESID 156 (F): H 8.115 8.115 7.750 0.365 RESID 157 (C): N 121.137 121.137 122.327 -1.190 RESID 157 (C): HA 4.517 4.517 4.891 -0.374 RESID 157 (C): C 171.695 171.695 174.716 -3.021 RESID 157 (C): CA 58.322 58.322 58.307 0.014 RESID 157 (C): CB 28.452 28.452 26.084 2.368 RESID 157 (C): H 8.217 8.217 8.821 -0.604 RESID 158 (V): N 122.426 122.426 124.302 -1.876 RESID 158 (V): HA 4.066 4.066 3.966 0.100 RESID 158 (V): C 173.053 173.053 176.321 -3.268 RESID 158 (V): CA 62.512 62.512 63.804 -1.292 RESID 158 (V): CB 33.068 33.068 32.326 0.742 RESID 158 (V): H 8.245 8.245 8.013 0.232 RESID 159 (D): N 123.630 123.630 119.817 3.813 RESID 159 (D): HA 4.585 4.585 4.808 -0.223 RESID 159 (D): C 173.728 173.728 175.637 -1.909 RESID 159 (D): CA 54.344 54.344 53.977 0.367 RESID 159 (D): CB 41.618 41.618 42.194 -0.576 RESID 159 (D): H 8.302 8.302 8.157 0.145 RESID 160 (A): N 125.219 125.219 125.901 -0.682 RESID 160 (A): HA 4.213 4.213 4.460 -0.247 RESID 160 (A): C 175.395 175.395 177.727 -2.332 RESID 160 (A): CA 53.357 53.357 54.303 -0.946 RESID 160 (A): CB 19.170 19.170 19.633 -0.463 RESID 160 (A): H 8.337 8.337 8.654 -0.317 RESID 161 (N): N 116.445 116.445 116.220 0.225 RESID 161 (N): HA 4.653 4.653 4.908 -0.255 RESID 161 (N): C 173.038 173.038 175.439 -2.401 RESID 161 (N): CA 53.804 53.804 53.189 0.615 RESID 161 (N): CB 38.993 38.993 37.212 1.781 RESID 161 (N): H 8.413 8.413 8.619 -0.206 RESID 162 (Q): N 119.852 119.852 119.049 0.803 RESID 162 (Q): HA 4.283 4.283 4.397 -0.114 RESID 162 (Q): C 173.449 173.449 175.111 -1.662 RESID 162 (Q): CA 56.338 56.338 56.966 -0.628 RESID 162 (Q): CB 29.469 29.469 29.997 -0.528 RESID 162 (Q): H 8.093 8.093 7.871 0.222 RESID 163 (A): N 124.311 124.311 121.843 2.468 RESID 163 (A): HA 4.294 4.294 4.693 -0.399 RESID 163 (A): C 175.716 175.716 176.988 -1.272 RESID 163 (A): CA 53.327 53.327 51.488 1.839 RESID 163 (A): CB 19.322 19.322 21.128 -1.806 RESID 163 (A): H 8.287 8.287 8.021 0.266 RESID 164 (G): N 107.761 107.761 108.930 -1.169 RESID 164 (G): C 171.927 171.927 174.087 -2.160 RESID 164 (G): CA 45.689 45.689 44.506 1.183 RESID 164 (G): H 8.357 8.357 8.904 -0.547 RESID 165 (A): N 123.681 123.681 124.226 -0.545 RESID 165 (A): HA 4.290 4.290 4.259 0.031 RESID 165 (A): C 175.624 175.624 178.566 -2.942 RESID 165 (A): CA 53.518 53.518 53.984 -0.466 RESID 165 (A): CB 19.295 19.295 19.410 -0.115 RESID 165 (A): H 8.203 8.203 7.738 0.465 RESID 166 (G): N 106.409 106.409 105.564 0.845 RESID 166 (G): C 172.334 172.334 175.740 -3.406 RESID 166 (G): CA 45.586 45.586 46.438 -0.852 RESID 166 (G): H 8.459 8.459 8.678 -0.219 RESID 167 (S): N 116.445 116.445 118.316 -1.871 RESID 167 (S): HA 4.280 4.280 4.237 0.043 RESID 167 (S): C 172.937 172.937 175.959 -3.022 RESID 167 (S): CA 60.394 60.394 61.225 -0.831 RESID 167 (S): CB 63.792 63.792 62.996 0.796 RESID 167 (S): H 8.067 8.067 8.114 -0.047 RESID 168 (W): N 121.206 121.206 118.928 2.278 RESID 168 (W): HA 4.290 4.290 4.520 -0.230 RESID 168 (W): C 173.360 173.360 176.971 -3.611 RESID 168 (W): CA 58.193 58.193 57.515 0.678 RESID 168 (W): CB 27.867 27.867 28.505 -0.638 RESID 168 (W): H 8.188 8.188 8.559 -0.371 RESID 169 (L): N 119.610 119.610 120.330 -0.720 RESID 169 (L): HA 3.184 3.184 3.537 -0.353 RESID 169 (L): C 176.140 176.140 179.173 -3.033 RESID 169 (L): CA 57.390 57.390 57.005 0.384 RESID 169 (L): CB 41.436 41.436 41.140 0.296 RESID 169 (L): H 6.611 6.611 6.906 -0.295 RESID 170 (K): N 116.702 116.702 117.072 -0.370 RESID 170 (K): HA 3.988 3.988 3.993 -0.005 RESID 170 (K): C 173.714 173.714 177.110 -3.396 RESID 170 (K): CA 57.649 57.649 57.358 0.291 RESID 170 (K): CB 31.578 31.578 30.786 0.792 RESID 170 (K): H 7.538 7.538 8.098 -0.560 RESID 171 (Y): N 118.331 118.331 117.545 0.786 RESID 171 (Y): HA 4.151 4.151 4.418 -0.267 RESID 171 (Y): C 171.181 171.181 175.713 -4.532 RESID 171 (Y): CA 59.410 59.410 59.317 0.093 RESID 171 (Y): CB 38.753 38.753 39.736 -0.983 RESID 171 (Y): H 7.541 7.541 7.322 0.219 RESID 172 (I): N 117.899 117.899 121.083 -3.184 RESID 172 (I): HA 3.853 3.853 3.982 -0.129 RESID 172 (I): C 174.361 174.361 175.216 -0.855 RESID 172 (I): CA 63.362 63.362 62.357 1.005 RESID 172 (I): CB 37.455 37.455 36.139 1.316 RESID 172 (I): H 6.845 6.845 7.282 -0.437 RESID 173 (R): N 130.233 130.233 128.075 2.158 RESID 173 (R): HA 4.298 4.298 4.722 -0.424 RESID 173 (R): H 9.231 9.231 8.361 0.870 RESID 174 (V): N 118.466 118.466 119.761 -1.295 RESID 174 (V): HA 4.353 4.353 4.000 0.353 RESID 174 (V): C 173.392 173.392 176.048 -2.656 RESID 174 (V): CA 60.996 60.996 63.284 -2.288 RESID 174 (V): CB 32.766 32.766 32.385 0.381 RESID 174 (V): H 7.786 7.786 8.343 -0.557 RESID 175 (A): N 127.025 127.025 126.743 0.282 RESID 175 (A): HA 4.157 4.157 4.283 -0.126 RESID 175 (A): C 174.953 174.953 177.756 -2.803 RESID 175 (A): CA 51.798 51.798 52.722 -0.924 RESID 175 (A): CB 20.074 20.074 19.846 0.228 RESID 175 (A): H 8.472 8.472 8.406 0.066 RESID 176 (C): N 119.623 119.623 118.003 1.620 RESID 176 (C): HA 4.415 4.415 4.249 0.166 RESID 176 (C): C 172.459 172.459 174.411 -1.952 RESID 176 (C): CA 60.590 60.590 58.328 2.262 RESID 176 (C): CB 28.088 28.088 26.826 1.262 RESID 176 (C): H 9.365 9.365 8.301 1.064 RESID 177 (S): N 113.602 113.602 115.268 -1.666 RESID 177 (S): HA 4.589 4.589 4.650 -0.061 RESID 177 (S): C 171.947 171.947 173.948 -2.001 RESID 177 (S): CA 56.587 56.587 56.891 -0.304 RESID 177 (S): CB 65.483 65.483 65.778 -0.295 RESID 177 (S): H 8.067 8.067 7.523 0.544 RESID 178 (C): HA 3.963 3.963 4.430 -0.467 RESID 178 (C): CA 60.671 60.671 60.026 0.645 RESID 178 (C): CB 27.058 27.058 28.043 -0.985 RESID 178 (C): H 8.728 8.728 8.816 -0.088 RESID 179 (D): N 120.127 120.127 119.323 0.804 RESID 179 (D): HA 4.386 4.386 4.582 -0.196 RESID 179 (D): CA 56.665 56.665 55.345 1.320 RESID 179 (D): CB 40.846 40.846 39.927 0.919 RESID 179 (D): H 8.083 8.083 8.332 -0.249 RESID 180 (D): N 115.812 115.812 118.129 -2.317 RESID 180 (D): HA 4.592 4.592 4.713 -0.121 RESID 180 (D): C 172.912 172.912 174.958 -2.046 RESID 180 (D): CA 53.916 53.916 54.471 -0.555 RESID 180 (D): CB 41.785 41.785 41.395 0.390 RESID 180 (D): H 7.563 7.563 7.599 -0.036 RESID 181 (Q): N 118.433 118.433 120.360 -1.927 RESID 181 (Q): HA 3.784 3.784 4.212 -0.428 RESID 181 (Q): C 172.582 172.582 174.747 -2.165 RESID 181 (Q): CA 56.333 56.333 56.272 0.061 RESID 181 (Q): CB 28.935 28.935 28.182 0.753 RESID 181 (Q): H 7.008 7.008 7.189 -0.181 RESID 182 (N): N 118.522 118.522 122.258 -3.736 RESID 182 (N): HA 4.615 4.615 4.871 -0.256 RESID 182 (N): CA 53.392 53.392 52.725 0.667 RESID 182 (N): CB 39.505 39.505 39.240 0.265 RESID 182 (N): H 8.833 8.833 8.287 0.546 RESID 183 (L): N 119.730 119.730 117.254 2.476 RESID 183 (L): HA 5.054 5.054 4.788 0.266 RESID 183 (L): CA 53.692 53.692 53.755 -0.063 RESID 183 (L): CB 47.653 47.653 43.973 3.680 RESID 183 (L): H 8.068 8.068 7.754 0.314 RESID 184 (T): N 115.683 115.683 115.804 -0.121 RESID 184 (T): HA 4.431 4.431 5.117 -0.686 RESID 184 (T): C 170.257 170.257 172.650 -2.393 RESID 184 (T): CA 59.674 59.674 60.087 -0.413 RESID 184 (T): CB 71.541 71.541 72.243 -0.702 RESID 184 (T): H 9.113 9.113 7.990 1.123 RESID 185 (M): N 123.282 123.282 122.241 1.041 RESID 185 (M): HA 5.156 5.156 4.979 0.177 RESID 185 (M): C 172.619 172.619 173.675 -1.056 RESID 185 (M): CA 55.632 55.632 54.606 1.026 RESID 185 (M): CB 35.096 35.096 36.717 -1.621 RESID 185 (M): H 8.449 8.449 8.511 -0.062 RESID 186 (C): N 120.292 120.292 119.514 0.778 RESID 186 (C): HA 4.925 4.925 5.094 -0.169 RESID 186 (C): C 168.950 168.950 173.077 -4.127 RESID 186 (C): CA 56.433 56.433 56.140 0.293 RESID 186 (C): CB 31.289 31.289 31.017 0.272 RESID 186 (C): H 9.194 9.194 8.784 0.410 RESID 187 (Q): N 122.693 122.693 124.780 -2.087 RESID 187 (Q): HA 5.298 5.298 5.005 0.293 RESID 187 (Q): C 172.800 172.800 175.116 -2.316 RESID 187 (Q): CA 54.869 54.869 54.814 0.055 RESID 187 (Q): CB 31.012 31.012 30.165 0.847 RESID 187 (Q): H 8.701 8.701 8.681 0.020 RESID 188 (I): N 126.644 126.644 127.966 -1.322 RESID 188 (I): HA 4.259 4.259 4.369 -0.110 RESID 188 (I): C 173.465 173.465 175.729 -2.264 RESID 188 (I): CA 61.016 61.016 60.660 0.356 RESID 188 (I): CB 40.103 40.103 39.078 1.024 RESID 188 (I): H 9.013 9.013 9.185 -0.172 RESID 189 (S): N 124.370 124.370 123.938 0.432 RESID 189 (S): HA 3.955 3.955 4.141 -0.186 RESID 189 (S): CA 59.616 59.616 59.599 0.017 RESID 189 (S): CB 61.866 61.866 61.784 0.082 RESID 189 (S): H 9.346 9.346 9.431 -0.085 RESID 190 (E): N 115.111 115.111 112.875 2.236 RESID 190 (E): HA 3.982 3.982 3.928 0.054 RESID 190 (E): C 172.624 172.624 175.449 -2.825 RESID 190 (E): CA 57.580 57.580 57.870 -0.289 RESID 190 (E): CB 28.437 28.437 28.346 0.091 RESID 190 (E): H 8.668 8.668 8.868 -0.200 RESID 191 (Q): N 118.304 118.304 118.517 -0.213 RESID 191 (Q): HA 4.642 4.642 4.472 0.170 RESID 191 (Q): C 171.399 171.399 174.486 -3.087 RESID 191 (Q): CA 54.788 54.788 54.482 0.306 RESID 191 (Q): CB 32.559 32.559 30.837 1.722 RESID 191 (Q): H 7.982 7.982 7.732 0.250 RESID 192 (I): N 121.711 121.711 125.763 -4.052 RESID 192 (I): HA 4.690 4.690 3.917 0.773 RESID 192 (I): C 172.023 172.023 174.754 -2.731 RESID 192 (I): CA 59.866 59.866 60.496 -0.630 RESID 192 (I): CB 38.634 38.634 36.445 2.189 RESID 192 (I): H 8.600 8.600 8.489 0.111 RESID 193 (Y): N 123.373 123.373 127.690 -4.317 RESID 193 (Y): HA 4.842 4.842 4.871 -0.029 RESID 193 (Y): C 172.382 172.382 174.896 -2.514 RESID 193 (Y): CA 56.652 56.652 56.399 0.253 RESID 193 (Y): CB 42.325 42.325 42.183 0.142 RESID 193 (Y): H 8.824 8.824 8.547 0.277 RESID 194 (Y): N 117.887 117.887 122.511 -4.624 RESID 194 (Y): HA 5.531 5.531 4.716 0.815 RESID 194 (Y): C 172.598 172.598 174.632 -2.034 RESID 194 (Y): CA 55.513 55.513 57.221 -1.708 RESID 194 (Y): CB 40.378 40.378 40.874 -0.496 RESID 194 (Y): H 9.007 9.007 9.209 -0.202 RESID 195 (K): N 123.103 123.103 124.292 -1.189 RESID 195 (K): HA 5.191 5.191 5.132 0.059 RESID 195 (K): C 172.668 172.668 173.816 -1.148 RESID 195 (K): CA 54.606 54.606 54.751 -0.145 RESID 195 (K): CB 36.390 36.390 37.090 -0.700 RESID 195 (K): H 9.183 9.183 8.360 0.823 RESID 196 (V): N 127.455 127.455 123.976 3.479 RESID 196 (V): HA 4.463 4.463 4.449 0.014 RESID 196 (V): C 176.096 176.096 175.372 0.724 RESID 196 (V): CA 63.280 63.280 60.023 3.257 RESID 196 (V): CB 32.058 32.058 34.528 -2.470 RESID 196 (V): H 9.069 9.069 8.060 1.009 RESID 197 (I): N 122.707 122.707 122.749 -0.042 RESID 197 (I): HA 4.559 4.559 4.199 0.360 RESID 197 (I): C 172.052 172.052 175.440 -3.388 RESID 197 (I): CA 61.542 61.542 61.952 -0.410 RESID 197 (I): CB 39.597 39.597 38.062 1.535 RESID 197 (I): H 8.640 8.640 8.995 -0.355 RESID 198 (K): N 121.505 121.505 118.053 3.452 RESID 198 (K): HA 4.540 4.540 4.488 0.052 RESID 198 (K): C 169.146 169.146 174.687 -5.541 RESID 198 (K): CA 54.808 54.808 53.609 1.199 RESID 198 (K): CB 35.295 35.295 34.066 1.229 RESID 198 (K): H 7.667 7.667 7.471 0.196 RESID 199 (D): N 118.530 118.530 120.201 -1.671 RESID 199 (D): HA 4.624 4.624 4.436 0.188 RESID 199 (D): C 173.737 173.737 175.711 -1.974 RESID 199 (D): CA 55.834 55.834 54.819 1.015 RESID 199 (D): CB 40.823 40.823 41.029 -0.206 RESID 199 (D): H 8.183 8.183 8.419 -0.236 RESID 200 (I): N 124.517 124.517 124.046 0.471 RESID 200 (I): HA 4.196 4.196 4.431 -0.235 RESID 200 (I): C 172.934 172.934 174.413 -1.479 RESID 200 (I): CA 61.457 61.457 59.735 1.722 RESID 200 (I): CB 41.101 41.101 41.023 0.078 RESID 200 (I): H 8.867 8.867 7.970 0.897 RESID 201 (E): N 126.092 126.092 128.650 -2.558 RESID 201 (E): HA 4.531 4.531 4.406 0.125 RESID 201 (E): C 170.707 170.707 174.795 -4.088 RESID 201 (E): CA 53.819 53.819 54.734 -0.915 RESID 201 (E): CB 29.076 29.076 29.184 -0.108 RESID 201 (E): H 8.614 8.614 8.659 -0.045 RESID 202 (P): HA 3.721 3.721 4.086 -0.365 RESID 202 (P): C 175.467 175.467 177.121 -1.654 RESID 202 (P): CA 63.251 63.251 64.123 -0.871 RESID 202 (P): CB 30.901 30.901 31.844 -0.943 RESID 203 (G): N 110.177 110.177 111.047 -0.870 RESID 203 (G): C 171.585 171.585 172.937 -1.352 RESID 203 (G): CA 45.220 45.220 45.186 0.034 RESID 203 (G): H 8.901 8.901 8.266 0.635 RESID 204 (E): N 119.732 119.732 120.254 -0.522 RESID 204 (E): HA 4.855 4.855 4.773 0.082 RESID 204 (E): C 172.035 172.035 174.366 -2.331 RESID 204 (E): CA 55.747 55.747 54.424 1.323 RESID 204 (E): CB 31.856 31.856 32.425 -0.569 RESID 204 (E): H 7.792 7.792 7.543 0.249 RESID 205 (E): N 124.742 124.742 125.883 -1.141 RESID 205 (E): HA 3.550 3.550 4.748 -1.198 RESID 205 (E): C 173.941 173.941 174.729 -0.788 RESID 205 (E): CA 56.032 56.032 55.039 0.993 RESID 205 (E): CB 28.944 28.944 30.906 -1.962 RESID 205 (E): H 7.828 7.828 8.935 -1.107 RESID 206 (L): N 130.316 130.316 126.223 4.093 RESID 206 (L): HA 4.338 4.338 4.542 -0.204 RESID 206 (L): C 171.987 171.987 174.490 -2.503 RESID 206 (L): CA 56.335 56.335 53.218 3.116 RESID 206 (L): CB 41.774 41.774 43.163 -1.389 RESID 206 (L): H 8.901 8.901 8.400 0.501 RESID 207 (L): N 124.376 124.376 122.488 1.888 RESID 207 (L): HA 5.718 5.718 4.609 1.109 RESID 207 (L): CA 53.666 53.666 52.858 0.808 RESID 207 (L): CB 48.044 48.044 43.763 4.282 RESID 207 (L): H 9.386 9.386 7.989 1.397 RESID 208 (V): N 122.377 122.377 118.487 3.890 RESID 208 (V): HA 4.922 4.922 4.678 0.244 RESID 208 (V): C 173.067 173.067 174.063 -0.996 RESID 208 (V): CA 58.885 58.885 60.093 -1.208 RESID 208 (V): CB 35.485 35.485 35.999 -0.514 RESID 208 (V): H 8.586 8.586 8.480 0.106 RESID 209 (H): N 121.738 121.738 123.555 -1.817 RESID 209 (H): HA 4.669 4.669 5.721 -1.052 RESID 209 (H): CA 57.335 57.335 53.082 4.253 RESID 209 (H): CB 33.049 33.049 29.155 3.894 RESID 209 (H): H 7.493 7.493 8.945 -1.452 RESID 210 (V): N 122.649 122.649 125.273 -2.624 RESID 210 (V): HA 4.126 4.126 4.256 -0.130 RESID 210 (V): CA 61.717 61.717 61.071 0.646 RESID 210 (V): CB 33.667 33.667 35.444 -1.777 RESID 210 (V): H 7.818 7.818 8.181 -0.363 RESID 211 (K): N 125.347 125.347 123.815 1.532 RESID 211 (K): HA 4.203 4.203 3.882 0.321 RESID 211 (K): C 173.651 173.651 177.350 -3.699 RESID 211 (K): CA 56.847 56.847 59.154 -2.307 RESID 211 (K): CB 33.181 33.181 30.659 2.522 RESID 211 (K): H 8.472 8.472 9.013 -0.541 RESID 212 (E): N 122.227 122.227 119.689 2.538 RESID 212 (E): HA 4.219 4.219 4.426 -0.207 RESID 212 (E): C 174.153 174.153 178.060 -3.907 RESID 212 (E): CA 57.040 57.040 57.116 -0.076 RESID 212 (E): CB 30.321 30.321 30.832 -0.511 RESID 212 (E): H 8.540 8.540 8.270 0.271 RESID 213 (G): N 109.660 109.660 108.963 0.697 RESID 213 (G): C 170.776 170.776 172.734 -1.958 RESID 213 (G): CA 45.483 45.483 45.178 0.305 RESID 213 (G): H 8.331 8.331 8.197 0.134 RESID 214 (V): N 118.747 118.747 121.710 -2.963 RESID 214 (V): HA 4.034 4.034 4.541 -0.507 RESID 214 (V): C 172.551 172.551 174.124 -1.573 RESID 214 (V): CA 62.180 62.180 63.163 -0.983 RESID 214 (V): CB 33.058 33.058 33.937 -0.879 RESID 214 (V): H 7.622 7.622 7.668 -0.046 RESID 215 (Y): N 124.188 124.188 118.896 5.292 RESID 215 (Y): HA 4.841 4.841 5.014 -0.173 RESID 215 (Y): C 171.523 171.523 173.329 -1.806 RESID 215 (Y): CA 55.538 55.538 59.029 -3.491 RESID 215 (Y): CB 38.556 38.556 38.462 0.094 RESID 215 (Y): H 8.234 8.234 7.675 0.559 RESID 216 (P): HA 4.396 4.396 4.398 -0.002 RESID 216 (P): C 173.693 173.693 177.673 -3.980 RESID 216 (P): CA 63.337 63.337 62.572 0.765 RESID 216 (P): CB 32.156 32.156 32.562 -0.406 RESID 217 (L): N 121.790 121.790 118.707 3.083 RESID 217 (L): HA 4.269 4.269 4.136 0.133 RESID 217 (L): C 175.250 175.250 179.443 -4.193 RESID 217 (L): CA 55.794 55.794 56.645 -0.851 RESID 217 (L): CB 42.285 42.285 40.532 1.753 RESID 217 (L): H 8.181 8.181 8.475 -0.294 RESID 218 (G): N 109.749 109.749 106.615 3.134 RESID 218 (G): C 171.426 171.426 174.518 -3.092 RESID 218 (G): CA 45.467 45.467 46.945 -1.478 RESID 218 (G): H 8.430 8.430 8.367 0.063 RESID 219 (T): N 113.890 113.890 112.485 1.405 RESID 219 (T): HA 4.129 4.129 4.753 -0.624 RESID 219 (T): C 171.502 171.502 174.175 -2.673 RESID 219 (T): CA 61.997 61.997 60.906 1.091 RESID 219 (T): CB 70.147 70.147 69.152 0.995 RESID 219 (T): H 7.926 7.926 7.830 0.096 RESID 220 (V): N 124.217 124.217 123.604 0.613 RESID 220 (V): HA 4.345 4.345 4.327 0.018 RESID 220 (V): C 171.356 171.356 174.379 -3.023 RESID 220 (V): CA 59.847 59.847 59.382 0.465 RESID 220 (V): CB 32.863 32.863 32.269 0.594 RESID 220 (V): H 8.189 8.189 7.677 0.512 RESID 221 (P): HA 4.529 4.529 4.401 0.128 RESID 221 (P): CA 61.629 61.629 65.701 -4.072 RESID 221 (P): CB 31.107 31.107 30.370 0.737 RESID 222 (P): HA 4.401 4.401 4.364 0.037 RESID 222 (P): C 174.879 174.879 177.101 -2.222 RESID 222 (P): CA 63.236 63.236 63.828 -0.591 RESID 222 (P): CB 32.283 32.283 31.773 0.510 RESID 223 (G): N 108.858 108.858 107.409 1.449 RESID 223 (G): C 171.515 171.515 174.045 -2.530 RESID 223 (G): CA 45.372 45.372 44.833 0.539 RESID 223 (G): H 8.399 8.399 7.471 0.928 RESID 224 (L): N 121.511 121.511 119.324 2.187 RESID 224 (L): HA 4.355 4.355 5.051 -0.696 RESID 224 (L): C 174.390 174.390 177.412 -3.022 RESID 224 (L): CA 55.296 55.296 56.022 -0.725 RESID 224 (L): CB 42.614 42.614 41.638 0.976 RESID 224 (L): H 8.077 8.077 7.963 0.114 RESID 225 (D): N 121.091 121.091 118.777 2.314 RESID 225 (D): HA 4.604 4.604 4.423 0.181 RESID 225 (D): C 172.452 172.452 176.872 -4.420 RESID 225 (D): CA 54.462 54.462 54.712 -0.250 RESID 225 (D): CB 41.353 41.353 41.265 0.088 RESID 225 (D): H 8.411 8.411 8.137 0.274 N HA C CA CB H RESID 53 (G): -4.458 ----- -2.687 0.062 ----- 0.105 RESID 54 (F): 4.212 -0.402 -0.845 1.334 -0.191 0.744 RESID 55 (P): ----- -0.032 -2.006 0.211 -0.329 ----- RESID 56 (T): -3.001 -0.105 -3.384 -1.574 0.948 -0.001 RESID 57 (S): -1.879 -0.060 -1.355 0.682 1.256 0.448 RESID 58 (E): 1.697 -0.006 -2.357 -0.412 1.181 0.616 RESID 59 (D): -1.499 0.066 -2.333 -0.547 0.563 -0.570 RESID 60 (F): 2.981 -0.182 -2.895 1.494 1.274 0.485 RESID 61 (T): 4.256 0.178 -3.955 -2.573 2.707 -0.075 RESID 62 (P): ----- -0.107 -2.672 0.320 0.150 ----- RESID 63 (K): -2.338 -0.215 -2.653 0.425 1.872 0.061 RESID 64 (E): -0.050 0.083 -3.050 -0.079 0.448 0.223 RESID 65 (G): -0.439 ----- -2.272 0.595 ----- 0.254 RESID 66 (S): -1.233 0.274 -3.222 -0.212 0.658 0.004 RESID 67 (P): ----- 0.343 -3.172 1.081 0.372 ----- RESID 68 (Y): -1.042 0.312 -3.952 -2.886 0.110 -0.385 RESID 69 (E): 5.229 0.236 -4.359 -1.200 1.497 -0.478 RESID 70 (A): 2.517 -0.019 -3.498 -0.088 -0.550 0.046 RESID 71 (P): ----- 0.139 -3.962 -1.884 0.103 ----- RESID 72 (V): 3.812 0.056 -3.253 -1.330 1.568 0.353 RESID 73 (Y): 6.328 0.039 -3.013 -0.053 0.218 0.444 RESID 74 (I): 4.838 0.101 -3.863 -1.003 0.649 -0.278 RESID 75 (P): ----- -0.119 -1.852 -0.660 0.536 ----- RESID 76 (E): 0.864 -0.209 -1.978 1.247 -0.005 0.606 RESID 77 (D): 3.157 -0.126 -2.620 0.633 -0.210 0.034 RESID 78 (I): 3.561 -0.106 -2.643 0.244 1.398 0.163 RESID 79 (P): ----- -0.250 -2.541 0.180 -0.933 ----- RESID 80 (I): 5.081 -0.582 -3.427 0.710 2.239 -0.085 RESID 81 (P): ----- -0.322 -4.139 0.964 -0.112 ----- RESID 82 (A): -4.550 0.272 -3.029 -0.606 0.137 -0.891 RESID 83 (D): -3.138 -0.118 -4.896 -3.025 -0.858 0.357 RESID 84 (F): 2.077 0.664 -4.859 -0.328 3.346 0.656 RESID 85 (E): -7.481 0.097 -2.968 0.038 0.496 0.373 RESID 86 (L): -3.537 0.963 -0.998 -0.642 -1.595 0.047 RESID 87 (R): -3.630 -0.164 -1.712 0.368 0.781 0.438 RESID 88 (E): -0.619 -0.467 -2.943 1.852 -0.078 0.226 RESID 89 (S): 1.164 -0.930 ----- -2.553 -0.989 0.383 RESID 90 (S): ----- ----- -1.475 2.236 0.190 0.499 RESID 91 (I): 10.565 ----- ----- -3.187 -1.456 0.805 RESID 92 (P): ----- 0.061 -1.590 -0.429 0.251 ----- RESID 93 (G): 0.318 ----- -2.483 0.181 ----- 0.194 RESID 94 (A): -2.470 -0.629 -2.984 1.416 -0.449 0.015 RESID 95 (G): -1.473 ----- -3.234 0.167 ----- 0.015 RESID 96 (L): 2.826 -0.126 -1.979 -0.048 1.562 1.045 RESID 97 (G): 0.121 ----- -3.278 -1.191 ----- 0.339 RESID 98 (V): 4.110 -0.223 -2.751 3.015 -1.392 0.907 RESID 99 (W): 2.056 -0.162 -2.250 -0.072 1.391 0.305 RESID 100 (A): -3.706 0.109 0.263 0.977 0.720 0.072 RESID 101 (K): -3.185 0.242 -3.443 -0.042 0.146 0.493 RESID 102 (R): 0.741 0.092 -4.604 0.060 -0.190 0.219 RESID 103 (K): -2.971 0.175 -0.550 1.020 1.373 -0.028 RESID 104 (M): 1.838 -0.110 -4.133 -1.795 0.783 1.151 RESID 105 (E): 4.394 -0.272 -1.311 0.286 -0.654 -0.324 RESID 106 (A): -0.883 -0.421 -2.633 0.259 -0.405 -0.194 RESID 107 (G): -1.900 ----- -2.346 0.084 ----- 0.305 RESID 108 (E): 1.367 -0.219 -2.811 2.647 -0.028 0.322 RESID 109 (R): 2.011 0.075 -1.872 0.215 0.098 0.114 RESID 110 (L): 3.297 0.112 -2.717 1.194 0.261 0.356 RESID 111 (G): 1.808 ----- -2.748 -1.584 ----- 0.510 RESID 112 (P): ----- -0.669 ----- 0.747 3.178 ----- RESID 113 (C): -4.006 0.044 -3.048 -1.621 1.609 0.605 RESID 114 (V): 8.051 -0.190 ----- 2.547 2.160 0.678 RESID 115 (V): 4.225 -0.100 -3.594 1.073 1.584 0.837 RESID 116 (V): -3.410 0.321 -3.518 -3.508 1.726 -0.177 RESID 117 (P): ----- -0.147 -3.394 -0.613 -0.130 ----- RESID 118 (R): 4.344 -0.369 -1.154 1.850 -1.208 0.205 RESID 119 (A): 2.105 -0.092 -2.053 0.420 1.375 0.000 RESID 120 (A): -3.636 -0.176 -2.406 1.769 -0.622 0.449 RESID 121 (A): 1.530 0.270 -3.719 -2.123 0.758 -0.286 RESID 122 (K): 3.061 0.069 -3.693 -1.002 -0.148 -0.036 RESID 123 (E): 9.609 -0.386 -2.481 0.508 -2.463 -0.300 RESID 124 (T): -1.367 -0.339 -3.998 -0.609 0.326 -1.017 RESID 125 (D): -1.951 0.158 -1.573 -2.876 -0.127 -1.164 RESID 126 (F): 8.618 -0.347 -1.404 2.192 -1.963 0.698 RESID 127 (G): 0.662 ----- -3.877 0.007 ----- -0.764 RESID 128 (W): 2.210 0.298 -1.334 -0.753 1.173 -0.902 RESID 129 (E): 6.897 -0.110 -2.678 1.108 0.792 0.770 RESID 130 (Q): 3.314 -0.200 -3.428 0.228 -1.902 0.576 RESID 131 (I): 4.707 -0.385 -1.453 1.112 -0.620 -0.748 RESID 132 (L): 7.531 -0.404 -0.818 0.333 -3.541 -0.130 RESID 133 (T): -0.444 -0.423 -2.146 -0.158 -1.111 -0.220 RESID 134 (D): 0.674 0.144 -0.422 -0.306 -2.044 0.632 RESID 135 (V): -2.452 -0.391 -2.330 -0.095 0.803 -0.422 RESID 136 (E): 3.353 0.219 -3.942 -1.951 1.372 -0.104 RESID 137 (V): 5.635 -0.071 -2.951 -0.956 0.156 0.317 RESID 138 (S): 5.290 -0.513 -1.944 0.494 -1.212 0.410 RESID 139 (P): ----- -0.084 -2.176 0.526 -0.083 ----- RESID 140 (Q): -2.306 0.255 -2.579 -0.794 0.385 0.105 RESID 141 (E): 4.820 0.311 -3.449 -0.490 0.843 0.200 RESID 142 (G): 2.940 ----- -3.498 0.071 ----- -0.104 RESID 143 (C): 0.027 0.574 -1.991 -3.076 0.093 0.214 RESID 144 (I): 3.720 0.393 -1.302 -0.564 2.876 -0.008 RESID 145 (T): 2.176 -0.227 -2.751 1.315 2.042 -0.005 RESID 146 (K): -0.721 0.154 -3.499 -1.733 1.045 -0.170 RESID 147 (I): 4.702 -0.084 -2.359 -0.519 0.493 0.352 RESID 148 (S): 0.645 -0.187 -1.251 0.579 -0.053 -0.243 RESID 149 (E): 0.865 0.125 -1.520 0.023 0.653 -0.073 RESID 150 (D): 2.447 -0.089 -2.166 0.891 -0.124 -0.132 RESID 151 (L): 3.701 0.119 -2.374 -0.356 -0.336 -0.181 RESID 152 (G): 1.400 ----- -1.576 0.432 ----- -0.197 RESID 153 (S): 0.996 0.025 -1.387 -0.475 0.464 0.100 RESID 154 (E): 2.345 -0.248 -0.663 1.278 -0.337 0.779 RESID 155 (K): 1.748 -0.049 -0.950 1.270 1.128 0.366 RESID 156 (F): 0.193 0.098 -3.370 1.179 0.191 0.365 RESID 157 (C): -1.190 -0.374 -3.021 0.014 2.368 -0.604 RESID 158 (V): -1.876 0.100 -3.268 -1.292 0.742 0.232 RESID 159 (D): 3.813 -0.223 -1.909 0.367 -0.576 0.145 RESID 160 (A): -0.682 -0.247 -2.332 -0.946 -0.463 -0.317 RESID 161 (N): 0.225 -0.255 -2.401 0.615 1.781 -0.206 RESID 162 (Q): 0.803 -0.114 -1.662 -0.628 -0.528 0.222 RESID 163 (A): 2.468 -0.399 -1.272 1.839 -1.806 0.266 RESID 164 (G): -1.169 ----- -2.160 1.183 ----- -0.547 RESID 165 (A): -0.545 0.031 -2.942 -0.466 -0.115 0.465 RESID 166 (G): 0.845 ----- -3.406 -0.852 ----- -0.219 RESID 167 (S): -1.871 0.043 -3.022 -0.831 0.796 -0.047 RESID 168 (W): 2.278 -0.230 -3.611 0.678 -0.638 -0.371 RESID 169 (L): -0.720 -0.353 -3.033 0.384 0.296 -0.295 RESID 170 (K): -0.370 -0.005 -3.396 0.291 0.792 -0.560 RESID 171 (Y): 0.786 -0.267 -4.532 0.093 -0.983 0.219 RESID 172 (I): -3.184 -0.129 -0.855 1.005 1.316 -0.437 RESID 173 (R): 2.158 -0.424 ----- ----- ----- 0.870 RESID 174 (V): -1.295 0.353 -2.656 -2.288 0.381 -0.557 RESID 175 (A): 0.282 -0.126 -2.803 -0.924 0.228 0.066 RESID 176 (C): 1.620 0.166 -1.952 2.262 1.262 1.064 RESID 177 (S): -1.666 -0.061 -2.001 -0.304 -0.295 0.544 RESID 178 (C): ----- -0.467 ----- 0.645 -0.985 -0.088 RESID 179 (D): 0.804 -0.196 ----- 1.320 0.919 -0.249 RESID 180 (D): -2.317 -0.121 -2.046 -0.555 0.390 -0.036 RESID 181 (Q): -1.927 -0.428 -2.165 0.061 0.753 -0.181 RESID 182 (N): -3.736 -0.256 ----- 0.667 0.265 0.546 RESID 183 (L): 2.476 0.266 ----- -0.063 3.680 0.314 RESID 184 (T): -0.121 -0.686 -2.393 -0.413 -0.702 1.123 RESID 185 (M): 1.041 0.177 -1.056 1.026 -1.621 -0.062 RESID 186 (C): 0.778 -0.169 -4.127 0.293 0.272 0.410 RESID 187 (Q): -2.087 0.293 -2.316 0.055 0.847 0.020 RESID 188 (I): -1.322 -0.110 -2.264 0.356 1.024 -0.172 RESID 189 (S): 0.432 -0.186 ----- 0.017 0.082 -0.085 RESID 190 (E): 2.236 0.054 -2.825 -0.289 0.091 -0.200 RESID 191 (Q): -0.213 0.170 -3.087 0.306 1.722 0.250 RESID 192 (I): -4.052 0.773 -2.731 -0.630 2.189 0.111 RESID 193 (Y): -4.317 -0.029 -2.514 0.253 0.142 0.277 RESID 194 (Y): -4.624 0.815 -2.034 -1.708 -0.496 -0.202 RESID 195 (K): -1.189 0.059 -1.148 -0.145 -0.700 0.823 RESID 196 (V): 3.479 0.014 0.724 3.257 -2.470 1.009 RESID 197 (I): -0.042 0.360 -3.388 -0.410 1.535 -0.355 RESID 198 (K): 3.452 0.052 -5.541 1.199 1.229 0.196 RESID 199 (D): -1.671 0.188 -1.974 1.015 -0.206 -0.236 RESID 200 (I): 0.471 -0.235 -1.479 1.722 0.078 0.897 RESID 201 (E): -2.558 0.125 -4.088 -0.915 -0.108 -0.045 RESID 202 (P): ----- -0.365 -1.654 -0.871 -0.943 ----- RESID 203 (G): -0.870 ----- -1.352 0.034 ----- 0.635 RESID 204 (E): -0.522 0.082 -2.331 1.323 -0.569 0.249 RESID 205 (E): -1.141 -1.198 -0.788 0.993 -1.962 -1.107 RESID 206 (L): 4.093 -0.204 -2.503 3.116 -1.389 0.501 RESID 207 (L): 1.888 1.109 ----- 0.808 4.282 1.397 RESID 208 (V): 3.890 0.244 -0.996 -1.208 -0.514 0.106 RESID 209 (H): -1.817 -1.052 ----- 4.253 3.894 -1.452 RESID 210 (V): -2.624 -0.130 ----- 0.646 -1.777 -0.363 RESID 211 (K): 1.532 0.321 -3.699 -2.307 2.522 -0.541 RESID 212 (E): 2.538 -0.207 -3.907 -0.076 -0.511 0.271 RESID 213 (G): 0.697 ----- -1.958 0.305 ----- 0.134 RESID 214 (V): -2.963 -0.507 -1.573 -0.983 -0.879 -0.046 RESID 215 (Y): 5.292 -0.173 -1.806 -3.491 0.094 0.559 RESID 216 (P): ----- -0.002 -3.980 0.765 -0.406 ----- RESID 217 (L): 3.083 0.133 -4.193 -0.851 1.753 -0.294 RESID 218 (G): 3.134 ----- -3.092 -1.478 ----- 0.063 RESID 219 (T): 1.405 -0.624 -2.673 1.091 0.995 0.096 RESID 220 (V): 0.613 0.018 -3.023 0.465 0.594 0.512 RESID 221 (P): ----- 0.128 ----- -4.072 0.737 ----- RESID 222 (P): ----- 0.037 -2.222 -0.591 0.510 ----- RESID 223 (G): 1.449 ----- -2.530 0.539 ----- 0.928 RESID 224 (L): 2.187 -0.696 -3.022 -0.725 0.976 0.114 RESID 225 (D): 2.314 0.181 -4.420 -0.250 0.088 0.274 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 156 Average Difference: -0.871 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 188 Average Difference: 0.038 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 2.782 ppm Count: 160 Average Difference: 2.576 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 173 Average Difference: 0.009 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 157 Average Difference: -0.328 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 158 Average Difference: -0.119 +/- 0.477 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.953 -0.523 RESID 52 (S): C 172.144 172.144 174.720 -2.576 RESID 52 (S): CA 58.527 58.527 59.172 -0.645 RESID 52 (S): CB 63.946 63.946 63.741 0.205 RESID 53 (G): N 110.774 110.774 110.056 0.718 RESID 53 (G): C 170.744 170.744 172.797 -2.053 RESID 53 (G): CA 45.110 45.110 44.470 0.640 RESID 53 (G): H 8.471 8.471 7.912 0.559 RESID 54 (F): N 120.775 120.775 123.452 -2.677 RESID 54 (F): HA 4.640 4.640 4.877 -0.237 RESID 54 (F): C 171.437 171.437 175.233 -3.796 RESID 54 (F): CA 55.790 55.790 54.891 0.899 RESID 54 (F): CB 39.224 39.224 40.797 -1.573 RESID 54 (F): H 8.047 8.047 8.160 -0.113 RESID 55 (P): HA 4.479 4.479 4.451 0.028 RESID 55 (P): C 174.390 174.390 175.902 -1.512 RESID 55 (P): CA 63.452 63.452 62.514 0.938 RESID 55 (P): CB 32.207 32.207 29.897 2.310 RESID 56 (T): N 113.925 113.925 112.621 1.304 RESID 56 (T): HA 4.340 4.340 4.360 -0.020 RESID 56 (T): C 172.146 172.146 176.021 -3.875 RESID 56 (T): CA 61.752 61.752 63.858 -2.106 RESID 56 (T): CB 70.179 70.179 68.897 1.282 RESID 56 (T): H 8.264 8.264 8.182 0.082 RESID 57 (S): N 117.375 117.375 117.041 0.334 RESID 57 (S): HA 4.438 4.438 4.503 -0.065 RESID 57 (S): C 172.095 172.095 174.106 -2.011 RESID 57 (S): CA 58.676 58.676 57.304 1.372 RESID 57 (S): CB 63.957 63.957 62.584 1.373 RESID 57 (S): H 8.323 8.323 8.184 0.139 RESID 58 (E): N 122.504 122.504 123.741 -1.237 RESID 58 (E): HA 4.233 4.233 4.286 -0.053 RESID 58 (E): C 173.336 173.336 175.733 -2.397 RESID 58 (E): CA 56.854 56.854 56.456 0.398 RESID 58 (E): CB 30.463 30.463 30.353 0.110 RESID 58 (E): H 8.449 8.449 7.806 0.643 RESID 59 (D): N 120.563 120.563 122.826 -2.263 RESID 59 (D): HA 4.521 4.521 4.629 -0.108 RESID 59 (D): C 173.225 173.225 175.307 -2.082 RESID 59 (D): CA 54.406 54.406 53.606 0.799 RESID 59 (D): CB 41.335 41.335 41.997 -0.662 RESID 59 (D): H 8.167 8.167 8.512 -0.345 RESID 60 (F): N 120.793 120.793 120.696 0.097 RESID 60 (F): HA 4.626 4.626 4.190 0.436 RESID 60 (F): C 172.838 172.838 173.922 -1.084 RESID 60 (F): CA 57.735 57.735 58.236 -0.501 RESID 60 (F): CB 39.727 39.727 39.362 0.365 RESID 60 (F): H 8.088 8.088 8.308 -0.220 RESID 61 (T): N 119.640 119.640 122.691 -3.051 RESID 61 (T): HA 4.491 4.491 4.549 -0.058 RESID 61 (T): C 169.676 169.676 172.650 -2.974 RESID 61 (T): CA 59.981 59.981 59.455 0.526 RESID 61 (T): CB 70.028 70.028 69.835 0.192 RESID 61 (T): H 8.018 8.018 8.007 0.011 RESID 62 (P): HA 4.329 4.329 4.196 0.133 RESID 62 (P): C 174.240 174.240 176.176 -1.936 RESID 62 (P): CA 63.183 63.183 62.869 0.314 RESID 62 (P): CB 32.342 32.342 31.142 1.200 RESID 63 (K): N 122.264 122.264 125.757 -3.493 RESID 63 (K): HA 4.272 4.272 4.377 -0.105 RESID 63 (K): C 174.038 174.038 176.520 -2.482 RESID 63 (K): CA 56.222 56.222 55.905 0.317 RESID 63 (K): CB 33.296 33.296 32.061 1.235 RESID 63 (K): H 8.444 8.444 8.038 0.406 RESID 64 (E): N 122.351 122.351 123.946 -1.595 RESID 64 (E): HA 4.258 4.258 4.434 -0.176 RESID 64 (E): C 174.233 174.233 176.643 -2.410 RESID 64 (E): CA 56.873 56.873 55.954 0.919 RESID 64 (E): CB 30.414 30.414 30.989 -0.576 RESID 64 (E): H 8.480 8.480 8.394 0.086 RESID 65 (G): N 110.469 110.469 109.255 1.214 RESID 65 (G): C 171.200 171.200 174.067 -2.867 RESID 65 (G): CA 45.165 45.165 44.742 0.423 RESID 65 (G): H 8.469 8.469 8.437 0.032 RESID 66 (S): N 116.744 116.744 118.829 -2.085 RESID 66 (S): HA 4.764 4.764 4.678 0.086 RESID 66 (S): C 170.460 170.460 173.357 -2.897 RESID 66 (S): CA 56.478 56.478 56.205 0.274 RESID 66 (S): CB 63.693 63.693 63.260 0.433 RESID 66 (S): H 8.201 8.201 8.322 -0.121 RESID 67 (P): HA 4.386 4.386 4.520 -0.134 RESID 67 (P): C 173.857 173.857 175.187 -1.330 RESID 67 (P): CA 63.281 63.281 62.645 0.635 RESID 67 (P): CB 32.098 32.098 32.506 -0.408 RESID 68 (Y): N 120.095 120.095 118.723 1.372 RESID 68 (Y): HA 4.492 4.492 4.541 -0.049 RESID 68 (Y): C 172.715 172.715 176.046 -3.331 RESID 68 (Y): CA 58.093 58.093 57.877 0.216 RESID 68 (Y): CB 39.015 39.015 41.716 -2.701 RESID 68 (Y): H 8.082 8.082 8.444 -0.362 RESID 69 (E): N 123.930 123.930 119.852 4.078 RESID 69 (E): HA 4.215 4.215 3.710 0.505 RESID 69 (E): C 172.254 172.254 175.391 -3.137 RESID 69 (E): CA 55.675 55.675 58.291 -2.616 RESID 69 (E): CB 31.093 31.093 29.342 1.751 RESID 69 (E): H 7.923 7.923 8.894 -0.971 RESID 70 (A): N 127.077 127.077 120.766 6.311 RESID 70 (A): HA 4.451 4.451 4.945 -0.494 RESID 70 (A): C 172.765 172.765 174.684 -1.919 RESID 70 (A): CA 50.567 50.567 51.387 -0.820 RESID 70 (A): CB 18.263 18.263 19.303 -1.040 RESID 70 (A): H 8.181 8.181 7.982 0.199 RESID 71 (P): HA 4.359 4.359 4.370 -0.011 RESID 71 (P): C 173.821 173.821 177.809 -3.988 RESID 71 (P): CA 62.961 62.961 64.292 -1.331 RESID 71 (P): CB 32.176 32.176 32.557 -0.381 RESID 72 (V): N 120.354 120.354 116.964 3.390 RESID 72 (V): HA 4.016 4.016 3.856 0.160 RESID 72 (V): C 172.842 172.842 176.498 -3.656 RESID 72 (V): CA 62.143 62.143 63.800 -1.657 RESID 72 (V): CB 33.027 33.027 31.837 1.190 RESID 72 (V): H 8.086 8.086 7.957 0.129 RESID 73 (Y): N 125.130 125.130 118.841 6.289 RESID 73 (Y): HA 4.618 4.618 4.379 0.239 RESID 73 (Y): C 171.991 171.991 175.714 -3.723 RESID 73 (Y): CA 57.616 57.616 58.360 -0.744 RESID 73 (Y): CB 39.321 39.321 38.794 0.527 RESID 73 (Y): H 8.282 8.282 7.629 0.653 RESID 74 (I): N 126.556 126.556 123.305 3.251 RESID 74 (I): HA 4.371 4.371 4.235 0.136 RESID 74 (I): C 171.383 171.383 175.529 -4.146 RESID 74 (I): CA 58.034 58.034 59.292 -1.258 RESID 74 (I): CB 38.997 38.997 38.270 0.727 RESID 74 (I): H 8.070 8.070 8.521 -0.451 RESID 75 (P): HA 4.200 4.200 4.345 -0.145 RESID 75 (P): C 174.350 174.350 176.539 -2.189 RESID 75 (P): CA 63.424 63.424 64.411 -0.987 RESID 75 (P): CB 32.296 32.296 32.117 0.179 RESID 76 (E): N 120.037 120.037 117.328 2.709 RESID 76 (E): HA 4.190 4.190 4.325 -0.135 RESID 76 (E): C 173.531 173.531 176.422 -2.891 RESID 76 (E): CA 57.027 57.027 55.645 1.382 RESID 76 (E): CB 30.427 30.427 30.390 0.037 RESID 76 (E): H 8.437 8.437 7.689 0.748 RESID 77 (D): N 120.575 120.575 117.192 3.383 RESID 77 (D): HA 4.588 4.588 4.390 0.198 RESID 77 (D): C 173.044 173.044 174.491 -1.447 RESID 77 (D): CA 54.336 54.336 55.303 -0.967 RESID 77 (D): CB 41.020 41.020 40.177 0.843 RESID 77 (D): H 8.335 8.335 8.840 -0.505 RESID 78 (I): N 122.111 122.111 115.682 6.429 RESID 78 (I): HA 4.455 4.455 4.651 -0.196 RESID 78 (I): C 171.247 171.247 173.992 -2.745 RESID 78 (I): CA 58.394 58.394 57.422 0.972 RESID 78 (I): CB 39.184 39.184 39.268 -0.084 RESID 78 (I): H 7.719 7.719 7.326 0.393 RESID 79 (P): HA 4.463 4.463 4.662 -0.199 RESID 79 (P): C 173.022 173.022 175.553 -2.531 RESID 79 (P): CA 62.999 62.999 63.254 -0.255 RESID 79 (P): CB 31.525 31.525 31.200 0.325 RESID 80 (I): N 123.157 123.157 121.257 1.900 RESID 80 (I): HA 4.274 4.274 4.588 -0.314 RESID 80 (I): C 170.580 170.580 173.500 -2.920 RESID 80 (I): CA 57.508 57.508 56.960 0.548 RESID 80 (I): CB 41.706 41.706 39.904 1.802 RESID 80 (I): H 8.064 8.064 7.846 0.218 RESID 81 (P): HA 4.302 4.302 4.573 -0.271 RESID 81 (P): C 173.267 173.267 178.244 -4.977 RESID 81 (P): CA 63.302 63.302 62.270 1.032 RESID 81 (P): CB 32.515 32.515 32.503 0.012 RESID 82 (A): N 120.041 120.041 125.305 -5.264 RESID 82 (A): HA 4.109 4.109 3.848 0.261 RESID 82 (A): C 174.993 174.993 178.031 -3.038 RESID 82 (A): CA 54.203 54.203 54.660 -0.457 RESID 82 (A): CB 18.889 18.889 18.588 0.301 RESID 82 (A): H 8.198 8.198 8.670 -0.472 RESID 83 (D): N 112.789 112.789 116.976 -4.187 RESID 83 (D): HA 4.058 4.058 4.064 -0.006 RESID 83 (D): C 170.378 170.378 175.476 -5.098 RESID 83 (D): CA 54.467 54.467 56.943 -2.476 RESID 83 (D): CB 40.043 40.043 40.131 -0.088 RESID 83 (D): H 7.979 7.979 8.358 -0.379 RESID 84 (F): N 116.398 116.398 114.683 1.715 RESID 84 (F): HA 5.321 5.321 4.771 0.550 RESID 84 (F): C 170.082 170.082 173.562 -3.480 RESID 84 (F): CA 55.924 55.924 56.283 -0.359 RESID 84 (F): CB 43.805 43.805 42.233 1.572 RESID 84 (F): H 7.815 7.815 7.405 0.410 RESID 85 (E): N 114.685 114.685 118.620 -3.935 RESID 85 (E): HA 4.749 4.749 4.582 0.167 RESID 85 (E): C 171.666 171.666 174.031 -2.365 RESID 85 (E): CA 54.438 54.438 55.428 -0.991 RESID 85 (E): CB 33.788 33.788 34.007 -0.219 RESID 85 (E): H 8.975 8.975 8.056 0.919 RESID 86 (L): N 123.010 123.010 127.455 -4.445 RESID 86 (L): HA 5.643 5.643 4.696 0.947 RESID 86 (L): C 174.140 174.140 175.051 -0.911 RESID 86 (L): CA 53.490 53.490 53.980 -0.490 RESID 86 (L): CB 43.065 43.065 44.484 -1.419 RESID 86 (L): H 8.676 8.676 8.714 -0.038 RESID 87 (R): N 119.397 119.397 122.186 -2.789 RESID 87 (R): HA 4.443 4.443 4.591 -0.148 RESID 87 (R): C 173.059 173.059 174.012 -0.953 RESID 87 (R): CA 55.249 55.249 54.896 0.353 RESID 87 (R): CB 32.472 32.472 32.163 0.309 RESID 87 (R): H 8.625 8.625 8.392 0.233 RESID 88 (E): N 124.841 124.841 124.889 -0.048 RESID 88 (E): HA 4.040 4.040 4.311 -0.271 RESID 88 (E): C 173.449 173.449 175.899 -2.450 RESID 88 (E): CA 59.203 59.203 56.642 2.561 RESID 88 (E): CB 30.222 30.222 30.293 -0.071 RESID 88 (E): H 8.901 8.901 8.820 0.081 RESID 89 (S): N 120.127 120.127 119.788 0.339 RESID 89 (S): HA 3.839 3.839 4.678 -0.839 RESID 89 (S): CA 56.325 56.325 59.038 -2.713 RESID 89 (S): CB 63.971 63.971 65.611 -1.640 RESID 89 (S): H 9.243 9.243 8.715 0.528 RESID 90 (S): C 172.661 172.661 174.357 -1.696 RESID 90 (S): CA 60.661 60.661 58.262 2.399 RESID 90 (S): CB 64.349 64.349 64.085 0.264 RESID 90 (S): H 8.819 8.819 8.260 0.559 RESID 91 (I): N 128.603 128.603 117.933 10.670 RESID 91 (I): CA 56.852 56.852 59.508 -2.656 RESID 91 (I): CB 35.456 35.456 37.221 -1.765 RESID 91 (I): H 9.136 9.136 8.246 0.890 RESID 92 (P): HA 4.363 4.363 4.365 -0.002 RESID 92 (P): C 175.824 175.824 177.297 -1.473 RESID 92 (P): CA 64.222 64.222 64.278 -0.056 RESID 92 (P): CB 31.742 31.742 31.656 0.086 RESID 93 (G): N 112.339 112.339 111.296 1.043 RESID 93 (G): C 172.267 172.267 174.213 -1.946 RESID 93 (G): CA 45.870 45.870 45.462 0.408 RESID 93 (G): H 8.867 8.867 8.760 0.107 RESID 94 (A): N 122.525 122.525 121.788 0.737 RESID 94 (A): HA 4.183 4.183 4.831 -0.648 RESID 94 (A): C 174.910 174.910 176.352 -1.442 RESID 94 (A): CA 54.196 54.196 52.146 2.050 RESID 94 (A): CB 19.762 19.762 21.033 -1.271 RESID 94 (A): H 7.717 7.717 7.334 0.383 RESID 95 (G): N 105.191 105.191 105.930 -0.739 RESID 95 (G): C 170.989 170.989 173.840 -2.851 RESID 95 (G): CA 44.292 44.292 44.701 -0.409 RESID 95 (G): H 8.240 8.240 8.390 -0.150 RESID 96 (L): N 123.649 123.649 119.852 3.797 RESID 96 (L): HA 4.108 4.108 4.428 -0.320 RESID 96 (L): C 173.988 173.988 176.041 -2.053 RESID 96 (L): CA 55.745 55.745 55.493 0.252 RESID 96 (L): CB 43.589 43.589 42.044 1.544 RESID 96 (L): H 8.738 8.738 7.586 1.152 RESID 97 (G): N 109.780 109.780 106.002 3.778 RESID 97 (G): C 169.167 169.167 172.739 -3.572 RESID 97 (G): CA 43.700 43.700 44.877 -1.177 RESID 97 (G): H 8.817 8.817 8.096 0.721 RESID 98 (V): N 118.981 118.981 115.163 3.818 RESID 98 (V): HA 4.758 4.758 4.961 -0.203 RESID 98 (V): C 171.337 171.337 174.344 -3.007 RESID 98 (V): CA 62.239 62.239 59.292 2.946 RESID 98 (V): CB 33.959 33.959 34.658 -0.699 RESID 98 (V): H 8.789 8.789 8.404 0.385 RESID 99 (W): N 127.030 127.030 125.406 1.624 RESID 99 (W): HA 5.021 5.021 5.135 -0.114 RESID 99 (W): C 173.710 173.710 176.233 -2.523 RESID 99 (W): CA 55.577 55.577 55.477 0.100 RESID 99 (W): CB 30.688 30.688 28.693 1.995 RESID 99 (W): H 9.475 9.475 9.130 0.345 RESID 100 (A): N 124.398 124.398 127.714 -3.316 RESID 100 (A): HA 4.596 4.596 4.277 0.319 RESID 100 (A): C 177.712 177.712 177.101 0.611 RESID 100 (A): CA 53.541 53.541 53.013 0.528 RESID 100 (A): CB 19.977 19.977 19.250 0.727 RESID 100 (A): H 8.891 8.891 8.783 0.108 RESID 101 (K): N 120.235 120.235 123.601 -3.366 RESID 101 (K): HA 4.503 4.503 4.371 0.132 RESID 101 (K): C 172.284 172.284 175.883 -3.599 RESID 101 (K): CA 56.091 56.091 56.281 -0.190 RESID 101 (K): CB 32.425 32.425 32.572 -0.147 RESID 101 (K): H 8.691 8.691 8.239 0.452 RESID 102 (R): N 116.561 116.561 116.878 -0.317 RESID 102 (R): HA 4.602 4.602 4.506 0.096 RESID 102 (R): C 169.909 169.909 174.536 -4.627 RESID 102 (R): CA 53.700 53.700 53.899 -0.199 RESID 102 (R): CB 32.645 32.645 32.157 0.488 RESID 102 (R): H 7.701 7.701 7.231 0.470 RESID 103 (K): N 118.794 118.794 122.185 -3.391 RESID 103 (K): HA 4.626 4.626 4.450 0.176 RESID 103 (K): C 174.856 174.856 175.966 -1.110 RESID 103 (K): CA 56.208 56.208 55.510 0.698 RESID 103 (K): CB 33.104 33.104 31.755 1.349 RESID 103 (K): H 8.233 8.233 8.498 -0.265 RESID 104 (M): N 126.735 126.735 124.243 2.492 RESID 104 (M): HA 4.761 4.761 5.037 -0.276 RESID 104 (M): C 172.149 172.149 174.790 -2.641 RESID 104 (M): CA 53.856 53.856 54.365 -0.509 RESID 104 (M): CB 35.235 35.235 34.588 0.647 RESID 104 (M): H 9.428 9.428 8.155 1.273 RESID 105 (E): N 122.936 122.936 118.186 4.750 RESID 105 (E): HA 4.487 4.487 4.694 -0.207 RESID 105 (E): C 173.409 173.409 174.985 -1.576 RESID 105 (E): CA 54.831 54.831 54.402 0.429 RESID 105 (E): CB 32.214 32.214 32.465 -0.251 RESID 105 (E): H 9.056 9.056 9.229 -0.173 RESID 106 (A): N 122.378 122.378 122.705 -0.327 RESID 106 (A): HA 3.587 3.587 3.925 -0.338 RESID 106 (A): C 175.534 175.534 178.592 -3.058 RESID 106 (A): CA 53.751 53.751 53.913 -0.162 RESID 106 (A): CB 17.499 17.499 17.900 -0.401 RESID 106 (A): H 8.491 8.491 8.612 -0.121 RESID 107 (G): N 111.815 111.815 112.772 -0.957 RESID 107 (G): C 172.387 172.387 174.195 -1.808 RESID 107 (G): CA 44.818 44.818 44.728 0.090 RESID 107 (G): H 8.969 8.969 9.053 -0.084 RESID 108 (E): N 121.862 121.862 120.763 1.099 RESID 108 (E): HA 4.209 4.209 4.415 -0.206 RESID 108 (E): C 172.323 172.323 175.215 -2.892 RESID 108 (E): CA 59.041 59.041 55.489 3.552 RESID 108 (E): CB 30.801 30.801 31.107 -0.306 RESID 108 (E): H 7.978 7.978 7.672 0.306 RESID 109 (R): N 120.380 120.380 119.971 0.409 RESID 109 (R): HA 5.452 5.452 5.578 -0.126 RESID 109 (R): C 172.971 172.971 175.330 -2.359 RESID 109 (R): CA 54.884 54.884 54.774 0.110 RESID 109 (R): CB 34.180 34.180 32.669 1.511 RESID 109 (R): H 8.607 8.607 8.382 0.225 RESID 110 (L): N 122.879 122.879 121.314 1.565 RESID 110 (L): HA 5.020 5.020 4.886 0.134 RESID 110 (L): C 172.972 172.972 176.289 -3.317 RESID 110 (L): CA 53.961 53.961 52.939 1.022 RESID 110 (L): CB 45.416 45.416 44.591 0.825 RESID 110 (L): H 9.389 9.389 9.067 0.322 RESID 111 (G): N 108.477 108.477 107.860 0.617 RESID 111 (G): C 168.520 168.520 171.446 -2.926 RESID 111 (G): CA 43.599 43.599 44.896 -1.297 RESID 111 (G): H 8.877 8.877 8.248 0.629 RESID 112 (P): HA 3.858 3.858 4.539 -0.681 RESID 112 (P): CA 62.473 62.473 62.051 0.422 RESID 112 (P): CB 35.305 35.305 32.915 2.390 RESID 113 (C): N 118.717 118.717 120.313 -1.596 RESID 113 (C): HA 4.290 4.290 4.219 0.071 RESID 113 (C): C 171.349 171.349 174.100 -2.751 RESID 113 (C): CA 58.331 58.331 59.615 -1.284 RESID 113 (C): CB 28.656 28.656 28.693 -0.037 RESID 113 (C): H 8.701 8.701 7.964 0.737 RESID 114 (V): N 122.343 122.343 119.310 3.033 RESID 114 (V): HA 4.142 4.142 4.289 -0.147 RESID 114 (V): CA 62.188 62.188 61.343 0.845 RESID 114 (V): CB 32.921 32.921 33.915 -0.994 RESID 114 (V): H 8.237 8.237 7.637 0.600 RESID 115 (V): N 123.058 123.058 124.758 -1.700 RESID 115 (V): HA 4.139 4.139 4.293 -0.154 RESID 115 (V): C 172.743 172.743 175.443 -2.700 RESID 115 (V): CA 61.879 61.879 60.223 1.656 RESID 115 (V): CB 33.370 33.370 30.255 3.115 RESID 115 (V): H 8.049 8.049 8.428 -0.379 RESID 116 (V): N 124.810 124.810 120.543 4.267 RESID 116 (V): HA 4.390 4.390 3.832 0.558 RESID 116 (V): C 171.398 171.398 175.151 -3.753 RESID 116 (V): CA 59.689 59.689 62.869 -3.180 RESID 116 (V): CB 33.203 33.203 29.624 3.579 RESID 116 (V): H 8.253 8.253 7.795 0.458 RESID 117 (P): HA 4.354 4.354 4.430 -0.076 RESID 117 (P): C 173.835 173.835 176.760 -2.925 RESID 117 (P): CA 62.992 62.992 64.333 -1.341 RESID 117 (P): CB 32.213 32.213 32.487 -0.274 RESID 118 (R): N 121.257 121.257 115.500 5.757 RESID 118 (R): HA 4.225 4.225 4.607 -0.382 RESID 118 (R): C 173.724 173.724 174.358 -0.634 RESID 118 (R): CA 56.202 56.202 54.448 1.754 RESID 118 (R): CB 31.270 31.270 32.498 -1.228 RESID 118 (R): H 8.287 8.287 7.704 0.583 RESID 119 (A): N 124.909 124.909 120.201 4.708 RESID 119 (A): HA 4.240 4.240 4.657 -0.417 RESID 119 (A): C 174.636 174.636 176.363 -1.727 RESID 119 (A): CA 52.548 52.548 51.866 0.682 RESID 119 (A): CB 19.435 19.435 19.809 -0.374 RESID 119 (A): H 8.344 8.344 8.402 -0.058 RESID 120 (A): N 123.145 123.145 121.713 1.432 RESID 120 (A): HA 4.237 4.237 4.635 -0.398 RESID 120 (A): C 174.814 174.814 176.752 -1.938 RESID 120 (A): CA 52.503 52.503 51.459 1.044 RESID 120 (A): CB 19.607 19.607 18.657 0.950 RESID 120 (A): H 8.144 8.144 7.575 0.569 RESID 121 (A): N 122.898 122.898 124.728 -1.830 RESID 121 (A): HA 4.276 4.276 3.770 0.506 RESID 121 (A): C 174.877 174.877 177.261 -2.384 RESID 121 (A): CA 52.526 52.526 54.560 -2.034 RESID 121 (A): CB 19.652 19.652 18.199 1.453 RESID 121 (A): H 8.175 8.175 9.154 -0.979 RESID 122 (K): N 120.199 120.199 119.251 0.948 RESID 122 (K): HA 4.288 4.288 3.879 0.409 RESID 122 (K): C 174.079 174.079 178.062 -3.983 RESID 122 (K): CA 56.340 56.340 59.327 -2.987 RESID 122 (K): CB 33.465 33.465 31.228 2.237 RESID 122 (K): H 8.270 8.270 8.910 -0.640 RESID 123 (E): N 121.574 121.574 117.898 3.676 RESID 123 (E): HA 4.149 4.149 4.525 -0.376 RESID 123 (E): C 174.001 174.001 178.653 -4.652 RESID 123 (E): CA 57.163 57.163 57.740 -0.577 RESID 123 (E): CB 30.195 30.195 29.989 0.206 RESID 123 (E): H 8.510 8.510 8.331 0.179 RESID 124 (T): N 112.720 112.720 113.706 -0.986 RESID 124 (T): HA 4.237 4.237 4.248 -0.011 RESID 124 (T): C 171.486 171.486 173.636 -2.150 RESID 124 (T): CA 61.710 61.710 65.156 -3.446 RESID 124 (T): CB 69.961 69.961 69.373 0.588 RESID 124 (T): H 7.874 7.874 8.344 -0.470 RESID 125 (D): N 122.220 122.220 117.635 4.585 RESID 125 (D): HA 4.531 4.531 4.778 -0.247 RESID 125 (D): C 173.272 173.272 176.202 -2.930 RESID 125 (D): CA 54.486 54.486 52.535 1.951 RESID 125 (D): CB 41.310 41.310 42.382 -1.072 RESID 125 (D): H 8.138 8.138 7.540 0.598 RESID 126 (F): N 120.262 120.262 116.820 3.442 RESID 126 (F): HA 4.494 4.494 4.162 0.332 RESID 126 (F): C 173.581 173.581 176.238 -2.657 RESID 126 (F): CA 58.198 58.198 61.089 -2.891 RESID 126 (F): CB 39.511 39.511 38.523 0.988 RESID 126 (F): H 8.129 8.129 8.668 -0.539 RESID 127 (G): N 110.244 110.244 105.184 5.060 RESID 127 (G): C 171.544 171.544 174.594 -3.050 RESID 127 (G): CA 45.653 45.653 44.320 1.333 RESID 127 (G): H 8.274 8.274 8.417 -0.143 RESID 128 (W): N 120.677 120.677 119.486 1.191 RESID 128 (W): HA 4.583 4.583 4.666 -0.083 RESID 128 (W): C 173.767 173.767 175.607 -1.840 RESID 128 (W): CA 57.759 57.759 58.451 -0.692 RESID 128 (W): CB 29.746 29.746 28.127 1.619 RESID 128 (W): H 7.854 7.854 7.959 -0.105 RESID 129 (E): N 121.560 121.560 115.882 5.678 RESID 129 (E): HA 4.104 4.104 4.217 -0.113 RESID 129 (E): C 173.635 173.635 176.968 -3.333 RESID 129 (E): CA 57.240 57.240 55.993 1.247 RESID 129 (E): CB 30.324 30.324 29.358 0.966 RESID 129 (E): H 8.399 8.399 7.299 1.100 RESID 130 (Q): N 120.507 120.507 116.771 3.736 RESID 130 (Q): HA 4.217 4.217 4.271 -0.054 RESID 130 (Q): C 173.104 173.104 175.754 -2.650 RESID 130 (Q): CA 56.195 56.195 56.243 -0.048 RESID 130 (Q): CB 29.658 29.658 31.517 -1.859 RESID 130 (Q): H 8.117 8.117 7.536 0.581 RESID 131 (I): N 121.917 121.917 116.535 5.382 RESID 131 (I): HA 4.127 4.127 4.441 -0.314 RESID 131 (I): C 173.479 173.479 174.105 -0.626 RESID 131 (I): CA 61.418 61.418 60.285 1.133 RESID 131 (I): CB 38.753 38.753 39.456 -0.703 RESID 131 (I): H 8.043 8.043 8.698 -0.655 RESID 132 (L): N 125.652 125.652 118.174 7.478 RESID 132 (L): HA 4.435 4.435 4.980 -0.545 RESID 132 (L): C 174.619 174.619 175.435 -0.816 RESID 132 (L): CA 55.161 55.161 55.662 -0.501 RESID 132 (L): CB 42.404 42.404 45.541 -3.137 RESID 132 (L): H 8.266 8.266 8.228 0.038 RESID 133 (T): N 114.237 114.237 113.043 1.194 RESID 133 (T): HA 4.231 4.231 4.482 -0.251 RESID 133 (T): C 171.483 171.483 173.796 -2.313 RESID 133 (T): CA 61.850 61.850 63.081 -1.231 RESID 133 (T): CB 70.011 70.011 69.266 0.745 RESID 133 (T): H 8.031 8.031 8.601 -0.570 RESID 134 (D): N 122.360 122.360 119.697 2.663 RESID 134 (D): HA 4.616 4.616 4.605 0.011 RESID 134 (D): C 173.418 173.418 177.314 -3.896 RESID 134 (D): CA 54.601 54.601 54.971 -0.370 RESID 134 (D): CB 41.288 41.288 41.523 -0.235 RESID 134 (D): H 8.288 8.288 8.348 -0.060 RESID 135 (V): N 119.071 119.071 119.592 -0.521 RESID 135 (V): HA 4.105 4.105 3.766 0.339 RESID 135 (V): C 173.372 173.372 176.595 -3.223 RESID 135 (V): CA 62.340 62.340 64.491 -2.151 RESID 135 (V): CB 33.053 33.053 30.456 2.597 RESID 135 (V): H 7.934 7.934 8.208 -0.274 RESID 136 (E): N 124.266 124.266 118.759 5.507 RESID 136 (E): HA 4.293 4.293 4.118 0.175 RESID 136 (E): C 173.594 173.594 177.577 -3.983 RESID 136 (E): CA 56.651 56.651 59.011 -2.360 RESID 136 (E): CB 30.613 30.613 29.126 1.487 RESID 136 (E): H 8.385 8.385 8.205 0.180 RESID 137 (V): N 121.477 121.477 111.825 9.652 RESID 137 (V): HA 4.126 4.126 4.186 -0.060 RESID 137 (V): C 173.356 173.356 176.286 -2.930 RESID 137 (V): CA 62.187 62.187 62.572 -0.385 RESID 137 (V): CB 33.140 33.140 33.416 -0.276 RESID 137 (V): H 8.139 8.139 7.900 0.239 RESID 138 (S): N 120.905 120.905 117.066 3.839 RESID 138 (S): HA 4.342 4.342 4.827 -0.485 RESID 138 (S): C 170.251 170.251 172.133 -1.882 RESID 138 (S): CA 56.286 56.286 55.792 0.493 RESID 138 (S): CB 63.474 63.474 64.778 -1.304 RESID 138 (S): H 8.429 8.429 8.239 0.190 RESID 139 (P): HA 4.410 4.410 4.462 -0.052 RESID 139 (P): C 174.425 174.425 176.034 -1.609 RESID 139 (P): CA 63.588 63.588 62.932 0.656 RESID 139 (P): CB 32.235 32.235 32.145 0.090 RESID 140 (Q): N 120.148 120.148 120.149 -0.001 RESID 140 (Q): HA 4.269 4.269 4.411 -0.142 RESID 140 (Q): C 173.522 173.522 175.495 -1.973 RESID 140 (Q): CA 56.195 56.195 56.440 -0.245 RESID 140 (Q): CB 29.695 29.695 30.917 -1.222 RESID 140 (Q): H 8.407 8.407 9.309 -0.902 RESID 141 (E): N 121.906 121.906 116.142 5.764 RESID 141 (E): HA 4.255 4.255 3.906 0.349 RESID 141 (E): C 174.411 174.411 174.880 -0.469 RESID 141 (E): CA 57.066 57.066 56.948 0.118 RESID 141 (E): CB 30.239 30.239 29.601 0.638 RESID 141 (E): H 8.372 8.372 8.210 0.162 RESID 142 (G): N 109.893 109.893 107.185 2.708 RESID 142 (G): C 171.415 171.415 172.743 -1.328 RESID 142 (G): CA 45.483 45.483 45.161 0.322 RESID 142 (G): H 8.439 8.439 8.228 0.211 RESID 143 (C): N 118.750 118.750 121.551 -2.801 RESID 143 (C): HA 4.523 4.523 4.846 -0.323 RESID 143 (C): C 172.064 172.064 174.532 -2.468 RESID 143 (C): CA 58.616 58.616 58.086 0.530 RESID 143 (C): CB 28.303 28.303 30.941 -2.638 RESID 143 (C): H 8.129 8.129 7.989 0.140 RESID 144 (I): N 123.351 123.351 119.344 4.007 RESID 144 (I): HA 4.242 4.242 4.022 0.220 RESID 144 (I): C 173.736 173.736 174.989 -1.253 RESID 144 (I): CA 61.464 61.464 61.973 -0.509 RESID 144 (I): CB 38.870 38.870 37.718 1.152 RESID 144 (I): H 8.283 8.283 7.924 0.359 RESID 145 (T): N 119.093 119.093 117.979 1.114 RESID 145 (T): HA 4.311 4.311 4.558 -0.247 RESID 145 (T): C 171.494 171.494 174.912 -3.418 RESID 145 (T): CA 62.220 62.220 60.758 1.462 RESID 145 (T): CB 69.808 69.808 68.848 0.960 RESID 145 (T): H 8.223 8.223 8.104 0.119 RESID 146 (K): N 124.629 124.629 125.907 -1.278 RESID 146 (K): HA 4.374 4.374 4.343 0.031 RESID 146 (K): C 173.611 173.611 177.430 -3.819 RESID 146 (K): CA 56.308 56.308 58.895 -2.587 RESID 146 (K): CB 33.454 33.454 32.767 0.687 RESID 146 (K): H 8.297 8.297 8.060 0.237 RESID 147 (I): N 122.693 122.693 118.402 4.291 RESID 147 (I): HA 4.176 4.176 4.014 0.162 RESID 147 (I): C 173.623 173.623 175.525 -1.902 RESID 147 (I): CA 61.363 61.363 62.179 -0.816 RESID 147 (I): CB 38.938 38.938 38.189 0.749 RESID 147 (I): H 8.246 8.246 8.055 0.191 RESID 148 (S): N 119.456 119.456 119.028 0.428 RESID 148 (S): HA 4.436 4.436 4.748 -0.312 RESID 148 (S): C 171.932 171.932 174.147 -2.215 RESID 148 (S): CA 58.526 58.526 57.151 1.375 RESID 148 (S): CB 64.030 64.030 64.959 -0.929 RESID 148 (S): H 8.302 8.302 8.256 0.046 RESID 149 (E): N 123.074 123.074 121.940 1.134 RESID 149 (E): HA 4.266 4.266 4.439 -0.173 RESID 149 (E): C 173.430 173.430 175.500 -2.070 RESID 149 (E): CA 56.990 56.990 56.484 0.506 RESID 149 (E): CB 30.644 30.644 30.046 0.598 RESID 149 (E): H 8.458 8.458 8.764 -0.306 RESID 150 (D): N 120.974 120.974 124.524 -3.550 RESID 150 (D): HA 4.594 4.594 4.728 -0.134 RESID 150 (D): C 173.710 173.710 176.665 -2.955 RESID 150 (D): CA 54.358 54.358 54.662 -0.304 RESID 150 (D): CB 41.292 41.292 41.812 -0.520 RESID 150 (D): H 8.335 8.335 8.655 -0.320 RESID 151 (L): N 123.113 123.113 120.514 2.599 RESID 151 (L): HA 4.282 4.282 4.261 0.021 RESID 151 (L): C 175.545 175.545 178.258 -2.713 RESID 151 (L): CA 55.707 55.707 56.536 -0.829 RESID 151 (L): CB 42.160 42.160 42.749 -0.589 RESID 151 (L): H 8.232 8.232 8.022 0.210 RESID 152 (G): N 109.218 109.218 105.860 3.358 RESID 152 (G): C 171.965 171.965 174.471 -2.506 RESID 152 (G): CA 45.758 45.758 44.896 0.862 RESID 152 (G): H 8.459 8.459 8.595 -0.136 RESID 153 (S): N 115.453 115.453 114.608 0.845 RESID 153 (S): HA 4.400 4.400 4.648 -0.248 RESID 153 (S): C 172.166 172.166 173.794 -1.628 RESID 153 (S): CA 58.773 58.773 58.753 0.020 RESID 153 (S): CB 64.029 64.029 63.981 0.048 RESID 153 (S): H 8.101 8.101 8.057 0.044 RESID 154 (E): N 122.670 122.670 119.819 2.851 RESID 154 (E): HA 4.238 4.238 4.574 -0.336 RESID 154 (E): C 173.872 173.872 175.292 -1.420 RESID 154 (E): CA 57.202 57.202 55.321 1.881 RESID 154 (E): CB 30.209 30.209 31.556 -1.347 RESID 154 (E): H 8.544 8.544 8.348 0.196 RESID 155 (K): N 121.098 121.098 121.106 -0.008 RESID 155 (K): HA 4.217 4.217 4.373 -0.156 RESID 155 (K): C 173.533 173.533 174.862 -1.329 RESID 155 (K): CA 56.645 56.645 54.995 1.650 RESID 155 (K): CB 33.184 33.184 30.067 3.117 RESID 155 (K): H 8.129 8.129 8.186 -0.057 RESID 156 (F): N 120.374 120.374 120.250 0.124 RESID 156 (F): HA 4.639 4.639 4.507 0.132 RESID 156 (F): C 172.778 172.778 176.427 -3.649 RESID 156 (F): CA 57.750 57.750 57.147 0.603 RESID 156 (F): CB 39.923 39.923 40.086 -0.163 RESID 156 (F): H 8.115 8.115 7.648 0.467 RESID 157 (C): N 121.137 121.137 126.573 -5.436 RESID 157 (C): HA 4.517 4.517 4.363 0.154 RESID 157 (C): C 171.695 171.695 175.088 -3.393 RESID 157 (C): CA 58.322 58.322 57.823 0.499 RESID 157 (C): CB 28.452 28.452 25.359 3.093 RESID 157 (C): H 8.217 8.217 8.866 -0.649 RESID 158 (V): N 122.426 122.426 124.954 -2.528 RESID 158 (V): HA 4.066 4.066 3.772 0.294 RESID 158 (V): C 173.053 173.053 176.825 -3.772 RESID 158 (V): CA 62.512 62.512 65.379 -2.867 RESID 158 (V): CB 33.068 33.068 32.258 0.810 RESID 158 (V): H 8.245 8.245 8.318 -0.073 RESID 159 (D): N 123.630 123.630 118.293 5.337 RESID 159 (D): HA 4.585 4.585 4.497 0.088 RESID 159 (D): C 173.728 173.728 175.765 -2.037 RESID 159 (D): CA 54.344 54.344 54.430 -0.086 RESID 159 (D): CB 41.618 41.618 41.877 -0.259 RESID 159 (D): H 8.302 8.302 8.624 -0.322 RESID 160 (A): N 125.219 125.219 121.369 3.850 RESID 160 (A): HA 4.213 4.213 4.486 -0.273 RESID 160 (A): C 175.395 175.395 176.609 -1.214 RESID 160 (A): CA 53.357 53.357 52.999 0.358 RESID 160 (A): CB 19.170 19.170 19.319 -0.149 RESID 160 (A): H 8.337 8.337 8.470 -0.133 RESID 161 (N): N 116.445 116.445 120.148 -3.703 RESID 161 (N): HA 4.653 4.653 5.140 -0.487 RESID 161 (N): C 173.038 173.038 175.759 -2.721 RESID 161 (N): CA 53.804 53.804 52.830 0.974 RESID 161 (N): CB 38.993 38.993 37.400 1.593 RESID 161 (N): H 8.413 8.413 8.630 -0.217 RESID 162 (Q): N 119.852 119.852 116.961 2.891 RESID 162 (Q): HA 4.283 4.283 4.492 -0.209 RESID 162 (Q): C 173.449 173.449 175.345 -1.896 RESID 162 (Q): CA 56.338 56.338 57.097 -0.759 RESID 162 (Q): CB 29.469 29.469 29.709 -0.240 RESID 162 (Q): H 8.093 8.093 8.119 -0.026 RESID 163 (A): N 124.311 124.311 120.324 3.987 RESID 163 (A): HA 4.294 4.294 4.790 -0.496 RESID 163 (A): C 175.716 175.716 176.012 -0.296 RESID 163 (A): CA 53.327 53.327 51.145 2.182 RESID 163 (A): CB 19.322 19.322 21.264 -1.942 RESID 163 (A): H 8.287 8.287 7.847 0.440 RESID 164 (G): N 107.761 107.761 105.643 2.118 RESID 164 (G): C 171.927 171.927 173.479 -1.552 RESID 164 (G): CA 45.689 45.689 45.639 0.050 RESID 164 (G): H 8.357 8.357 8.062 0.295 RESID 165 (A): N 123.681 123.681 124.539 -0.858 RESID 165 (A): HA 4.290 4.290 4.758 -0.468 RESID 165 (A): C 175.624 175.624 177.584 -1.960 RESID 165 (A): CA 53.518 53.518 50.355 3.163 RESID 165 (A): CB 19.295 19.295 19.709 -0.413 RESID 165 (A): H 8.203 8.203 8.600 -0.397 RESID 166 (G): N 106.409 106.409 107.395 -0.986 RESID 166 (G): C 172.334 172.334 175.275 -2.941 RESID 166 (G): CA 45.586 45.586 45.707 -0.121 RESID 166 (G): H 8.459 8.459 7.948 0.511 RESID 167 (S): N 116.445 116.445 117.011 -0.566 RESID 167 (S): HA 4.280 4.280 4.215 0.065 RESID 167 (S): C 172.937 172.937 175.662 -2.725 RESID 167 (S): CA 60.394 60.394 61.376 -0.982 RESID 167 (S): CB 63.792 63.792 62.872 0.920 RESID 167 (S): H 8.067 8.067 8.459 -0.392 RESID 168 (W): N 121.206 121.206 118.564 2.642 RESID 168 (W): HA 4.290 4.290 4.839 -0.549 RESID 168 (W): C 173.360 173.360 177.603 -4.243 RESID 168 (W): CA 58.193 58.193 57.617 0.576 RESID 168 (W): CB 27.867 27.867 28.971 -1.104 RESID 168 (W): H 8.188 8.188 8.445 -0.257 RESID 169 (L): N 119.610 119.610 121.624 -2.014 RESID 169 (L): HA 3.184 3.184 3.587 -0.403 RESID 169 (L): C 176.140 176.140 178.830 -2.690 RESID 169 (L): CA 57.390 57.390 56.746 0.644 RESID 169 (L): CB 41.436 41.436 40.365 1.071 RESID 169 (L): H 6.611 6.611 7.243 -0.632 RESID 170 (K): N 116.702 116.702 118.252 -1.550 RESID 170 (K): HA 3.988 3.988 4.119 -0.131 RESID 170 (K): C 173.714 173.714 177.153 -3.439 RESID 170 (K): CA 57.649 57.649 57.669 -0.020 RESID 170 (K): CB 31.578 31.578 30.974 0.604 RESID 170 (K): H 7.538 7.538 8.161 -0.623 RESID 171 (Y): N 118.331 118.331 116.937 1.394 RESID 171 (Y): HA 4.151 4.151 4.443 -0.292 RESID 171 (Y): C 171.181 171.181 176.073 -4.892 RESID 171 (Y): CA 59.410 59.410 59.291 0.119 RESID 171 (Y): CB 38.753 38.753 39.143 -0.390 RESID 171 (Y): H 7.541 7.541 7.508 0.033 RESID 172 (I): N 117.899 117.899 120.920 -3.021 RESID 172 (I): HA 3.853 3.853 4.287 -0.434 RESID 172 (I): C 174.361 174.361 174.625 -0.264 RESID 172 (I): CA 63.362 63.362 61.537 1.825 RESID 172 (I): CB 37.455 37.455 36.554 0.901 RESID 172 (I): H 6.845 6.845 7.364 -0.519 RESID 173 (R): N 130.233 130.233 125.728 4.505 RESID 173 (R): HA 4.298 4.298 4.675 -0.377 RESID 173 (R): H 9.231 9.231 7.678 1.553 RESID 174 (V): N 118.466 118.466 120.537 -2.071 RESID 174 (V): HA 4.353 4.353 4.020 0.333 RESID 174 (V): C 173.392 173.392 175.708 -2.316 RESID 174 (V): CA 60.996 60.996 62.450 -1.454 RESID 174 (V): CB 32.766 32.766 32.323 0.443 RESID 174 (V): H 7.786 7.786 8.347 -0.561 RESID 175 (A): N 127.025 127.025 127.162 -0.137 RESID 175 (A): HA 4.157 4.157 4.379 -0.222 RESID 175 (A): C 174.953 174.953 177.893 -2.940 RESID 175 (A): CA 51.798 51.798 51.816 -0.018 RESID 175 (A): CB 20.074 20.074 19.732 0.342 RESID 175 (A): H 8.472 8.472 8.220 0.252 RESID 176 (C): N 119.623 119.623 118.887 0.736 RESID 176 (C): HA 4.415 4.415 4.254 0.161 RESID 176 (C): C 172.459 172.459 174.714 -2.255 RESID 176 (C): CA 60.590 60.590 59.665 0.925 RESID 176 (C): CB 28.088 28.088 27.622 0.466 RESID 176 (C): H 9.365 9.365 8.395 0.970 RESID 177 (S): N 113.602 113.602 115.266 -1.664 RESID 177 (S): HA 4.589 4.589 4.665 -0.076 RESID 177 (S): C 171.947 171.947 173.593 -1.646 RESID 177 (S): CA 56.587 56.587 56.792 -0.205 RESID 177 (S): CB 65.483 65.483 66.012 -0.529 RESID 177 (S): H 8.067 8.067 7.501 0.566 RESID 178 (C): HA 3.963 3.963 4.365 -0.402 RESID 178 (C): CA 60.671 60.671 60.125 0.546 RESID 178 (C): CB 27.058 27.058 28.204 -1.146 RESID 178 (C): H 8.728 8.728 8.785 -0.057 RESID 179 (D): N 120.127 120.127 120.723 -0.596 RESID 179 (D): HA 4.386 4.386 4.510 -0.124 RESID 179 (D): CA 56.665 56.665 56.284 0.381 RESID 179 (D): CB 40.846 40.846 40.289 0.557 RESID 179 (D): H 8.083 8.083 8.584 -0.501 RESID 180 (D): N 115.812 115.812 116.596 -0.784 RESID 180 (D): HA 4.592 4.592 4.662 -0.070 RESID 180 (D): C 172.912 172.912 175.111 -2.199 RESID 180 (D): CA 53.916 53.916 54.038 -0.122 RESID 180 (D): CB 41.785 41.785 40.036 1.749 RESID 180 (D): H 7.563 7.563 8.302 -0.739 RESID 181 (Q): N 118.433 118.433 120.622 -2.189 RESID 181 (Q): HA 3.784 3.784 4.312 -0.528 RESID 181 (Q): C 172.582 172.582 174.565 -1.983 RESID 181 (Q): CA 56.333 56.333 55.494 0.839 RESID 181 (Q): CB 28.935 28.935 28.955 -0.020 RESID 181 (Q): H 7.008 7.008 7.366 -0.358 RESID 182 (N): N 118.522 118.522 122.397 -3.875 RESID 182 (N): HA 4.615 4.615 4.860 -0.245 RESID 182 (N): CA 53.392 53.392 52.689 0.703 RESID 182 (N): CB 39.505 39.505 39.286 0.219 RESID 182 (N): H 8.833 8.833 8.339 0.494 RESID 183 (L): N 119.730 119.730 116.748 2.982 RESID 183 (L): HA 5.054 5.054 4.923 0.131 RESID 183 (L): CA 53.692 53.692 53.698 -0.006 RESID 183 (L): CB 47.653 47.653 43.688 3.965 RESID 183 (L): H 8.068 8.068 7.762 0.306 RESID 184 (T): N 115.683 115.683 116.953 -1.270 RESID 184 (T): HA 4.431 4.431 5.136 -0.705 RESID 184 (T): C 170.257 170.257 172.460 -2.203 RESID 184 (T): CA 59.674 59.674 59.772 -0.098 RESID 184 (T): CB 71.541 71.541 72.565 -1.024 RESID 184 (T): H 9.113 9.113 7.915 1.198 RESID 185 (M): N 123.282 123.282 122.509 0.773 RESID 185 (M): HA 5.156 5.156 4.670 0.486 RESID 185 (M): C 172.619 172.619 173.723 -1.104 RESID 185 (M): CA 55.632 55.632 54.796 0.836 RESID 185 (M): CB 35.096 35.096 36.579 -1.483 RESID 185 (M): H 8.449 8.449 8.040 0.409 RESID 186 (C): N 120.292 120.292 121.535 -1.243 RESID 186 (C): HA 4.925 4.925 4.829 0.096 RESID 186 (C): C 168.950 168.950 173.104 -4.154 RESID 186 (C): CA 56.433 56.433 57.197 -0.764 RESID 186 (C): CB 31.289 31.289 31.334 -0.045 RESID 186 (C): H 9.194 9.194 8.648 0.546 RESID 187 (Q): N 122.693 122.693 127.648 -4.955 RESID 187 (Q): HA 5.298 5.298 4.796 0.502 RESID 187 (Q): C 172.800 172.800 174.636 -1.836 RESID 187 (Q): CA 54.869 54.869 55.473 -0.604 RESID 187 (Q): CB 31.012 31.012 29.918 1.094 RESID 187 (Q): H 8.701 8.701 8.530 0.171 RESID 188 (I): N 126.644 126.644 127.011 -0.367 RESID 188 (I): HA 4.259 4.259 4.440 -0.181 RESID 188 (I): C 173.465 173.465 175.666 -2.201 RESID 188 (I): CA 61.016 61.016 60.483 0.533 RESID 188 (I): CB 40.103 40.103 40.669 -0.566 RESID 188 (I): H 9.013 9.013 9.298 -0.285 RESID 189 (S): N 124.370 124.370 123.099 1.271 RESID 189 (S): HA 3.955 3.955 4.162 -0.207 RESID 189 (S): CA 59.616 59.616 59.465 0.151 RESID 189 (S): CB 61.866 61.866 62.766 -0.900 RESID 189 (S): H 9.346 9.346 9.284 0.062 RESID 190 (E): N 115.111 115.111 112.593 2.518 RESID 190 (E): HA 3.982 3.982 3.941 0.041 RESID 190 (E): C 172.624 172.624 174.942 -2.318 RESID 190 (E): CA 57.580 57.580 57.958 -0.378 RESID 190 (E): CB 28.437 28.437 27.348 1.089 RESID 190 (E): H 8.668 8.668 8.865 -0.197 RESID 191 (Q): N 118.304 118.304 117.524 0.780 RESID 191 (Q): HA 4.642 4.642 4.580 0.062 RESID 191 (Q): C 171.399 171.399 173.546 -2.147 RESID 191 (Q): CA 54.788 54.788 53.875 0.913 RESID 191 (Q): CB 32.559 32.559 31.820 0.739 RESID 191 (Q): H 7.982 7.982 7.898 0.084 RESID 192 (I): N 121.711 121.711 124.829 -3.118 RESID 192 (I): HA 4.690 4.690 4.021 0.669 RESID 192 (I): C 172.023 172.023 174.905 -2.882 RESID 192 (I): CA 59.866 59.866 60.871 -1.005 RESID 192 (I): CB 38.634 38.634 36.490 2.144 RESID 192 (I): H 8.600 8.600 8.450 0.150 RESID 193 (Y): N 123.373 123.373 128.385 -5.012 RESID 193 (Y): HA 4.842 4.842 5.280 -0.438 RESID 193 (Y): C 172.382 172.382 175.387 -3.005 RESID 193 (Y): CA 56.652 56.652 56.237 0.415 RESID 193 (Y): CB 42.325 42.325 42.733 -0.408 RESID 193 (Y): H 8.824 8.824 8.295 0.529 RESID 194 (Y): N 117.887 117.887 121.442 -3.555 RESID 194 (Y): HA 5.531 5.531 4.732 0.799 RESID 194 (Y): C 172.598 172.598 174.741 -2.143 RESID 194 (Y): CA 55.513 55.513 56.188 -0.675 RESID 194 (Y): CB 40.378 40.378 40.095 0.283 RESID 194 (Y): H 9.007 9.007 9.424 -0.417 RESID 195 (K): N 123.103 123.103 123.907 -0.804 RESID 195 (K): HA 5.191 5.191 5.320 -0.129 RESID 195 (K): C 172.668 172.668 174.135 -1.467 RESID 195 (K): CA 54.606 54.606 54.112 0.494 RESID 195 (K): CB 36.390 36.390 36.984 -0.594 RESID 195 (K): H 9.183 9.183 8.512 0.671 RESID 196 (V): N 127.455 127.455 124.915 2.540 RESID 196 (V): HA 4.463 4.463 4.485 -0.022 RESID 196 (V): C 176.096 176.096 175.596 0.500 RESID 196 (V): CA 63.280 63.280 59.905 3.375 RESID 196 (V): CB 32.058 32.058 35.150 -3.092 RESID 196 (V): H 9.069 9.069 7.865 1.204 RESID 197 (I): N 122.707 122.707 122.152 0.555 RESID 197 (I): HA 4.559 4.559 4.835 -0.276 RESID 197 (I): C 172.052 172.052 175.542 -3.490 RESID 197 (I): CA 61.542 61.542 61.371 0.171 RESID 197 (I): CB 39.597 39.597 38.868 0.729 RESID 197 (I): H 8.640 8.640 8.492 0.148 RESID 198 (K): N 121.505 121.505 117.643 3.862 RESID 198 (K): HA 4.540 4.540 4.591 -0.051 RESID 198 (K): C 169.146 169.146 174.562 -5.416 RESID 198 (K): CA 54.808 54.808 53.293 1.515 RESID 198 (K): CB 35.295 35.295 34.648 0.647 RESID 198 (K): H 7.667 7.667 7.549 0.118 RESID 199 (D): N 118.530 118.530 119.535 -1.005 RESID 199 (D): HA 4.624 4.624 4.480 0.144 RESID 199 (D): C 173.737 173.737 175.474 -1.737 RESID 199 (D): CA 55.834 55.834 54.781 1.053 RESID 199 (D): CB 40.823 40.823 41.195 -0.372 RESID 199 (D): H 8.183 8.183 8.437 -0.254 RESID 200 (I): N 124.517 124.517 120.017 4.500 RESID 200 (I): HA 4.196 4.196 4.541 -0.345 RESID 200 (I): C 172.934 172.934 173.949 -1.015 RESID 200 (I): CA 61.457 61.457 60.134 1.323 RESID 200 (I): CB 41.101 41.101 41.670 -0.569 RESID 200 (I): H 8.867 8.867 8.163 0.704 RESID 201 (E): N 126.092 126.092 128.353 -2.261 RESID 201 (E): HA 4.531 4.531 4.617 -0.086 RESID 201 (E): C 170.707 170.707 174.448 -3.741 RESID 201 (E): CA 53.819 53.819 53.950 -0.131 RESID 201 (E): CB 29.076 29.076 29.284 -0.208 RESID 201 (E): H 8.614 8.614 8.820 -0.206 RESID 202 (P): HA 3.721 3.721 4.096 -0.375 RESID 202 (P): C 175.467 175.467 177.088 -1.621 RESID 202 (P): CA 63.251 63.251 64.013 -0.762 RESID 202 (P): CB 30.901 30.901 31.977 -1.076 RESID 203 (G): N 110.177 110.177 109.032 1.145 RESID 203 (G): C 171.585 171.585 173.019 -1.434 RESID 203 (G): CA 45.220 45.220 45.272 -0.052 RESID 203 (G): H 8.901 8.901 8.566 0.335 RESID 204 (E): N 119.732 119.732 119.860 -0.128 RESID 204 (E): HA 4.855 4.855 4.876 -0.021 RESID 204 (E): C 172.035 172.035 174.401 -2.366 RESID 204 (E): CA 55.747 55.747 54.423 1.324 RESID 204 (E): CB 31.856 31.856 32.494 -0.638 RESID 204 (E): H 7.792 7.792 7.641 0.151 RESID 205 (E): N 124.742 124.742 125.167 -0.425 RESID 205 (E): HA 3.550 3.550 4.713 -1.163 RESID 205 (E): C 173.941 173.941 174.952 -1.011 RESID 205 (E): CA 56.032 56.032 55.069 0.963 RESID 205 (E): CB 28.944 28.944 30.281 -1.337 RESID 205 (E): H 7.828 7.828 8.779 -0.951 RESID 206 (L): N 130.316 130.316 127.692 2.624 RESID 206 (L): HA 4.338 4.338 4.691 -0.353 RESID 206 (L): C 171.987 171.987 174.754 -2.767 RESID 206 (L): CA 56.335 56.335 53.834 2.501 RESID 206 (L): CB 41.774 41.774 43.075 -1.301 RESID 206 (L): H 8.901 8.901 8.555 0.346 RESID 207 (L): N 124.376 124.376 123.573 0.803 RESID 207 (L): HA 5.718 5.718 4.772 0.946 RESID 207 (L): CA 53.666 53.666 53.369 0.297 RESID 207 (L): CB 48.044 48.044 44.080 3.964 RESID 207 (L): H 9.386 9.386 8.220 1.166 RESID 208 (V): N 122.377 122.377 118.906 3.471 RESID 208 (V): HA 4.922 4.922 4.191 0.731 RESID 208 (V): C 173.067 173.067 173.816 -0.749 RESID 208 (V): CA 58.885 58.885 59.432 -0.548 RESID 208 (V): CB 35.485 35.485 35.616 -0.131 RESID 208 (V): H 8.586 8.586 8.392 0.194 RESID 209 (H): N 121.738 121.738 122.621 -0.883 RESID 209 (H): HA 4.669 4.669 5.316 -0.647 RESID 209 (H): CA 57.335 57.335 53.890 3.445 RESID 209 (H): CB 33.049 33.049 28.524 4.525 RESID 209 (H): H 7.493 7.493 8.799 -1.306 RESID 210 (V): N 122.649 122.649 125.323 -2.674 RESID 210 (V): HA 4.126 4.126 4.217 -0.091 RESID 210 (V): CA 61.717 61.717 61.229 0.488 RESID 210 (V): CB 33.667 33.667 34.846 -1.179 RESID 210 (V): H 7.818 7.818 7.784 0.034 RESID 211 (K): N 125.347 125.347 127.682 -2.335 RESID 211 (K): HA 4.203 4.203 3.934 0.269 RESID 211 (K): C 173.651 173.651 176.597 -2.946 RESID 211 (K): CA 56.847 56.847 59.080 -2.233 RESID 211 (K): CB 33.181 33.181 31.167 2.014 RESID 211 (K): H 8.472 8.472 8.953 -0.481 RESID 212 (E): N 122.227 122.227 118.120 4.107 RESID 212 (E): HA 4.219 4.219 4.453 -0.234 RESID 212 (E): C 174.153 174.153 177.677 -3.524 RESID 212 (E): CA 57.040 57.040 56.630 0.410 RESID 212 (E): CB 30.321 30.321 30.775 -0.454 RESID 212 (E): H 8.540 8.540 8.138 0.402 RESID 213 (G): N 109.660 109.660 109.047 0.613 RESID 213 (G): C 170.776 170.776 172.444 -1.668 RESID 213 (G): CA 45.483 45.483 45.184 0.299 RESID 213 (G): H 8.331 8.331 8.509 -0.178 RESID 214 (V): N 118.747 118.747 120.238 -1.491 RESID 214 (V): HA 4.034 4.034 4.217 -0.183 RESID 214 (V): C 172.551 172.551 174.088 -1.537 RESID 214 (V): CA 62.180 62.180 63.567 -1.387 RESID 214 (V): CB 33.058 33.058 32.829 0.229 RESID 214 (V): H 7.622 7.622 7.611 0.011 RESID 215 (Y): N 124.188 124.188 119.027 5.161 RESID 215 (Y): HA 4.841 4.841 4.808 0.033 RESID 215 (Y): C 171.523 171.523 173.790 -2.267 RESID 215 (Y): CA 55.538 55.538 59.343 -3.805 RESID 215 (Y): CB 38.556 38.556 38.927 -0.371 RESID 215 (Y): H 8.234 8.234 7.951 0.283 RESID 216 (P): HA 4.396 4.396 4.464 -0.068 RESID 216 (P): C 173.693 173.693 176.756 -3.063 RESID 216 (P): CA 63.337 63.337 62.651 0.686 RESID 216 (P): CB 32.156 32.156 32.566 -0.410 RESID 217 (L): N 121.790 121.790 118.380 3.410 RESID 217 (L): HA 4.269 4.269 4.445 -0.176 RESID 217 (L): C 175.250 175.250 179.354 -4.104 RESID 217 (L): CA 55.794 55.794 55.729 0.065 RESID 217 (L): CB 42.285 42.285 41.324 0.961 RESID 217 (L): H 8.181 8.181 8.755 -0.574 RESID 218 (G): N 109.749 109.749 107.664 2.085 RESID 218 (G): C 171.426 171.426 174.796 -3.370 RESID 218 (G): CA 45.467 45.467 46.619 -1.152 RESID 218 (G): H 8.430 8.430 7.915 0.515 RESID 219 (T): N 113.890 113.890 113.064 0.826 RESID 219 (T): HA 4.129 4.129 4.462 -0.333 RESID 219 (T): C 171.502 171.502 174.895 -3.393 RESID 219 (T): CA 61.997 61.997 62.250 -0.253 RESID 219 (T): CB 70.147 70.147 69.138 1.009 RESID 219 (T): H 7.926 7.926 7.429 0.497 RESID 220 (V): N 124.217 124.217 124.327 -0.110 RESID 220 (V): HA 4.345 4.345 3.966 0.379 RESID 220 (V): C 171.356 171.356 175.954 -4.598 RESID 220 (V): CA 59.847 59.847 61.536 -1.689 RESID 220 (V): CB 32.863 32.863 30.234 2.629 RESID 220 (V): H 8.189 8.189 7.101 1.088 RESID 221 (P): HA 4.529 4.529 4.323 0.206 RESID 221 (P): CA 61.629 61.629 67.144 -5.515 RESID 221 (P): CB 31.107 31.107 29.836 1.271 RESID 222 (P): HA 4.401 4.401 4.376 0.025 RESID 222 (P): C 174.879 174.879 178.690 -3.811 RESID 222 (P): CA 63.236 63.236 64.780 -1.544 RESID 222 (P): CB 32.283 32.283 31.753 0.530 RESID 223 (G): N 108.858 108.858 107.329 1.529 RESID 223 (G): C 171.515 171.515 173.615 -2.100 RESID 223 (G): CA 45.372 45.372 46.148 -0.776 RESID 223 (G): H 8.399 8.399 8.292 0.107 RESID 224 (L): N 121.511 121.511 119.673 1.838 RESID 224 (L): HA 4.355 4.355 4.846 -0.491 RESID 224 (L): C 174.390 174.390 175.558 -1.168 RESID 224 (L): CA 55.296 55.296 54.150 1.146 RESID 224 (L): CB 42.614 42.614 44.251 -1.637 RESID 224 (L): H 8.077 8.077 7.420 0.657 RESID 225 (D): N 121.091 121.091 119.888 1.203 RESID 225 (D): HA 4.604 4.604 4.772 -0.168 RESID 225 (D): C 172.452 172.452 174.615 -2.163 RESID 225 (D): CA 54.462 54.462 54.169 0.293 RESID 225 (D): CB 41.353 41.353 41.009 0.344 RESID 225 (D): H 8.411 8.411 8.589 -0.178 N HA C CA CB H RESID 53 (G): 0.718 ----- -2.053 0.640 ----- 0.559 RESID 54 (F): -2.677 -0.237 -3.796 0.899 -1.573 -0.113 RESID 55 (P): ----- 0.028 -1.512 0.938 2.310 ----- RESID 56 (T): 1.304 -0.020 -3.875 -2.106 1.282 0.082 RESID 57 (S): 0.334 -0.065 -2.011 1.372 1.373 0.139 RESID 58 (E): -1.237 -0.053 -2.397 0.398 0.110 0.643 RESID 59 (D): -2.263 -0.108 -2.082 0.799 -0.662 -0.345 RESID 60 (F): 0.097 0.436 -1.084 -0.501 0.365 -0.220 RESID 61 (T): -3.051 -0.058 -2.974 0.526 0.192 0.011 RESID 62 (P): ----- 0.133 -1.936 0.314 1.200 ----- RESID 63 (K): -3.493 -0.105 -2.482 0.317 1.235 0.406 RESID 64 (E): -1.595 -0.176 -2.410 0.919 -0.576 0.086 RESID 65 (G): 1.214 ----- -2.867 0.423 ----- 0.032 RESID 66 (S): -2.085 0.086 -2.897 0.274 0.433 -0.121 RESID 67 (P): ----- -0.134 -1.330 0.635 -0.408 ----- RESID 68 (Y): 1.372 -0.049 -3.331 0.216 -2.701 -0.362 RESID 69 (E): 4.078 0.505 -3.137 -2.616 1.751 -0.971 RESID 70 (A): 6.311 -0.494 -1.919 -0.820 -1.040 0.199 RESID 71 (P): ----- -0.011 -3.988 -1.331 -0.381 ----- RESID 72 (V): 3.390 0.160 -3.656 -1.657 1.190 0.129 RESID 73 (Y): 6.289 0.239 -3.723 -0.744 0.527 0.653 RESID 74 (I): 3.251 0.136 -4.146 -1.258 0.727 -0.451 RESID 75 (P): ----- -0.145 -2.189 -0.987 0.179 ----- RESID 76 (E): 2.709 -0.135 -2.891 1.382 0.037 0.748 RESID 77 (D): 3.383 0.198 -1.447 -0.967 0.843 -0.505 RESID 78 (I): 6.429 -0.196 -2.745 0.972 -0.084 0.393 RESID 79 (P): ----- -0.199 -2.531 -0.255 0.325 ----- RESID 80 (I): 1.900 -0.314 -2.920 0.548 1.802 0.218 RESID 81 (P): ----- -0.271 -4.977 1.032 0.012 ----- RESID 82 (A): -5.264 0.261 -3.038 -0.457 0.301 -0.472 RESID 83 (D): -4.187 -0.006 -5.098 -2.476 -0.088 -0.379 RESID 84 (F): 1.715 0.550 -3.480 -0.359 1.572 0.410 RESID 85 (E): -3.935 0.167 -2.365 -0.991 -0.219 0.919 RESID 86 (L): -4.445 0.947 -0.911 -0.490 -1.419 -0.038 RESID 87 (R): -2.789 -0.148 -0.953 0.353 0.309 0.233 RESID 88 (E): -0.048 -0.271 -2.450 2.561 -0.071 0.081 RESID 89 (S): 0.339 -0.839 ----- -2.713 -1.640 0.528 RESID 90 (S): ----- ----- -1.696 2.399 0.264 0.559 RESID 91 (I): 10.670 ----- ----- -2.656 -1.765 0.890 RESID 92 (P): ----- -0.002 -1.473 -0.056 0.086 ----- RESID 93 (G): 1.043 ----- -1.946 0.408 ----- 0.107 RESID 94 (A): 0.737 -0.648 -1.442 2.050 -1.271 0.383 RESID 95 (G): -0.739 ----- -2.851 -0.409 ----- -0.150 RESID 96 (L): 3.797 -0.320 -2.053 0.252 1.544 1.152 RESID 97 (G): 3.778 ----- -3.572 -1.177 ----- 0.721 RESID 98 (V): 3.818 -0.203 -3.007 2.946 -0.699 0.385 RESID 99 (W): 1.624 -0.114 -2.523 0.100 1.995 0.345 RESID 100 (A): -3.316 0.319 0.611 0.528 0.727 0.108 RESID 101 (K): -3.366 0.132 -3.599 -0.190 -0.147 0.452 RESID 102 (R): -0.317 0.096 -4.627 -0.199 0.488 0.470 RESID 103 (K): -3.391 0.176 -1.110 0.698 1.349 -0.265 RESID 104 (M): 2.492 -0.276 -2.641 -0.509 0.647 1.273 RESID 105 (E): 4.750 -0.207 -1.576 0.429 -0.251 -0.173 RESID 106 (A): -0.327 -0.338 -3.058 -0.162 -0.401 -0.121 RESID 107 (G): -0.957 ----- -1.808 0.090 ----- -0.084 RESID 108 (E): 1.099 -0.206 -2.892 3.552 -0.306 0.306 RESID 109 (R): 0.409 -0.126 -2.359 0.110 1.511 0.225 RESID 110 (L): 1.565 0.134 -3.317 1.022 0.825 0.322 RESID 111 (G): 0.617 ----- -2.926 -1.297 ----- 0.629 RESID 112 (P): ----- -0.681 ----- 0.422 2.390 ----- RESID 113 (C): -1.596 0.071 -2.751 -1.284 -0.037 0.737 RESID 114 (V): 3.033 -0.147 ----- 0.845 -0.994 0.600 RESID 115 (V): -1.700 -0.154 -2.700 1.656 3.115 -0.379 RESID 116 (V): 4.267 0.558 -3.753 -3.180 3.579 0.458 RESID 117 (P): ----- -0.076 -2.925 -1.341 -0.274 ----- RESID 118 (R): 5.757 -0.382 -0.634 1.754 -1.228 0.583 RESID 119 (A): 4.708 -0.417 -1.727 0.682 -0.374 -0.058 RESID 120 (A): 1.432 -0.398 -1.938 1.044 0.950 0.569 RESID 121 (A): -1.830 0.506 -2.384 -2.034 1.453 -0.979 RESID 122 (K): 0.948 0.409 -3.983 -2.987 2.237 -0.640 RESID 123 (E): 3.676 -0.376 -4.652 -0.577 0.206 0.179 RESID 124 (T): -0.986 -0.011 -2.150 -3.446 0.588 -0.470 RESID 125 (D): 4.585 -0.247 -2.930 1.951 -1.072 0.598 RESID 126 (F): 3.442 0.332 -2.657 -2.891 0.988 -0.539 RESID 127 (G): 5.060 ----- -3.050 1.333 ----- -0.143 RESID 128 (W): 1.191 -0.083 -1.840 -0.692 1.619 -0.105 RESID 129 (E): 5.678 -0.113 -3.333 1.247 0.966 1.100 RESID 130 (Q): 3.736 -0.054 -2.650 -0.048 -1.859 0.581 RESID 131 (I): 5.382 -0.314 -0.626 1.133 -0.703 -0.655 RESID 132 (L): 7.478 -0.545 -0.816 -0.501 -3.137 0.038 RESID 133 (T): 1.194 -0.251 -2.313 -1.231 0.745 -0.570 RESID 134 (D): 2.663 0.011 -3.896 -0.370 -0.235 -0.060 RESID 135 (V): -0.521 0.339 -3.223 -2.151 2.597 -0.274 RESID 136 (E): 5.507 0.175 -3.983 -2.360 1.487 0.180 RESID 137 (V): 9.652 -0.060 -2.930 -0.385 -0.276 0.239 RESID 138 (S): 3.839 -0.485 -1.882 0.493 -1.304 0.190 RESID 139 (P): ----- -0.052 -1.609 0.656 0.090 ----- RESID 140 (Q): -0.001 -0.142 -1.973 -0.245 -1.222 -0.902 RESID 141 (E): 5.764 0.349 -0.469 0.118 0.638 0.162 RESID 142 (G): 2.708 ----- -1.328 0.322 ----- 0.211 RESID 143 (C): -2.801 -0.323 -2.468 0.530 -2.638 0.140 RESID 144 (I): 4.007 0.220 -1.253 -0.509 1.152 0.359 RESID 145 (T): 1.114 -0.247 -3.418 1.462 0.960 0.119 RESID 146 (K): -1.278 0.031 -3.819 -2.587 0.687 0.237 RESID 147 (I): 4.291 0.162 -1.902 -0.816 0.749 0.191 RESID 148 (S): 0.428 -0.312 -2.215 1.375 -0.929 0.046 RESID 149 (E): 1.134 -0.173 -2.070 0.506 0.598 -0.306 RESID 150 (D): -3.550 -0.134 -2.955 -0.304 -0.520 -0.320 RESID 151 (L): 2.599 0.021 -2.713 -0.829 -0.589 0.210 RESID 152 (G): 3.358 ----- -2.506 0.862 ----- -0.136 RESID 153 (S): 0.845 -0.248 -1.628 0.020 0.048 0.044 RESID 154 (E): 2.851 -0.336 -1.420 1.881 -1.347 0.196 RESID 155 (K): -0.008 -0.156 -1.329 1.650 3.117 -0.057 RESID 156 (F): 0.124 0.132 -3.649 0.603 -0.163 0.467 RESID 157 (C): -5.436 0.154 -3.393 0.499 3.093 -0.649 RESID 158 (V): -2.528 0.294 -3.772 -2.867 0.810 -0.073 RESID 159 (D): 5.337 0.088 -2.037 -0.086 -0.259 -0.322 RESID 160 (A): 3.850 -0.273 -1.214 0.358 -0.149 -0.133 RESID 161 (N): -3.703 -0.487 -2.721 0.974 1.593 -0.217 RESID 162 (Q): 2.891 -0.209 -1.896 -0.759 -0.240 -0.026 RESID 163 (A): 3.987 -0.496 -0.296 2.182 -1.942 0.440 RESID 164 (G): 2.118 ----- -1.552 0.050 ----- 0.295 RESID 165 (A): -0.858 -0.468 -1.960 3.163 -0.413 -0.397 RESID 166 (G): -0.986 ----- -2.941 -0.121 ----- 0.511 RESID 167 (S): -0.566 0.065 -2.725 -0.982 0.920 -0.392 RESID 168 (W): 2.642 -0.549 -4.243 0.576 -1.104 -0.257 RESID 169 (L): -2.014 -0.403 -2.690 0.644 1.071 -0.632 RESID 170 (K): -1.550 -0.131 -3.439 -0.020 0.604 -0.623 RESID 171 (Y): 1.394 -0.292 -4.892 0.119 -0.390 0.033 RESID 172 (I): -3.021 -0.434 -0.264 1.825 0.901 -0.519 RESID 173 (R): 4.505 -0.377 ----- ----- ----- 1.553 RESID 174 (V): -2.071 0.333 -2.316 -1.454 0.443 -0.561 RESID 175 (A): -0.137 -0.222 -2.940 -0.018 0.342 0.252 RESID 176 (C): 0.736 0.161 -2.255 0.925 0.466 0.970 RESID 177 (S): -1.664 -0.076 -1.646 -0.205 -0.529 0.566 RESID 178 (C): ----- -0.402 ----- 0.546 -1.146 -0.057 RESID 179 (D): -0.596 -0.124 ----- 0.381 0.557 -0.501 RESID 180 (D): -0.784 -0.070 -2.199 -0.122 1.749 -0.739 RESID 181 (Q): -2.189 -0.528 -1.983 0.839 -0.020 -0.358 RESID 182 (N): -3.875 -0.245 ----- 0.703 0.219 0.494 RESID 183 (L): 2.982 0.131 ----- -0.006 3.965 0.306 RESID 184 (T): -1.270 -0.705 -2.203 -0.098 -1.024 1.198 RESID 185 (M): 0.773 0.486 -1.104 0.836 -1.483 0.409 RESID 186 (C): -1.243 0.096 -4.154 -0.764 -0.045 0.546 RESID 187 (Q): -4.955 0.502 -1.836 -0.604 1.094 0.171 RESID 188 (I): -0.367 -0.181 -2.201 0.533 -0.566 -0.285 RESID 189 (S): 1.271 -0.207 ----- 0.151 -0.900 0.062 RESID 190 (E): 2.518 0.041 -2.318 -0.378 1.089 -0.197 RESID 191 (Q): 0.780 0.062 -2.147 0.913 0.739 0.084 RESID 192 (I): -3.118 0.669 -2.882 -1.005 2.144 0.150 RESID 193 (Y): -5.012 -0.438 -3.005 0.415 -0.408 0.529 RESID 194 (Y): -3.555 0.799 -2.143 -0.675 0.283 -0.417 RESID 195 (K): -0.804 -0.129 -1.467 0.494 -0.594 0.671 RESID 196 (V): 2.540 -0.022 0.500 3.375 -3.092 1.204 RESID 197 (I): 0.555 -0.276 -3.490 0.171 0.729 0.148 RESID 198 (K): 3.862 -0.051 -5.416 1.515 0.647 0.118 RESID 199 (D): -1.005 0.144 -1.737 1.053 -0.372 -0.254 RESID 200 (I): 4.500 -0.345 -1.015 1.323 -0.569 0.704 RESID 201 (E): -2.261 -0.086 -3.741 -0.131 -0.208 -0.206 RESID 202 (P): ----- -0.375 -1.621 -0.762 -1.076 ----- RESID 203 (G): 1.145 ----- -1.434 -0.052 ----- 0.335 RESID 204 (E): -0.128 -0.021 -2.366 1.324 -0.638 0.151 RESID 205 (E): -0.425 -1.163 -1.011 0.963 -1.337 -0.951 RESID 206 (L): 2.624 -0.353 -2.767 2.501 -1.301 0.346 RESID 207 (L): 0.803 0.946 ----- 0.297 3.964 1.166 RESID 208 (V): 3.471 0.731 -0.749 -0.548 -0.131 0.194 RESID 209 (H): -0.883 -0.647 ----- 3.445 4.525 -1.306 RESID 210 (V): -2.674 -0.091 ----- 0.488 -1.179 0.034 RESID 211 (K): -2.335 0.269 -2.946 -2.233 2.014 -0.481 RESID 212 (E): 4.107 -0.234 -3.524 0.410 -0.454 0.402 RESID 213 (G): 0.613 ----- -1.668 0.299 ----- -0.178 RESID 214 (V): -1.491 -0.183 -1.537 -1.387 0.229 0.011 RESID 215 (Y): 5.161 0.033 -2.267 -3.805 -0.371 0.283 RESID 216 (P): ----- -0.068 -3.063 0.686 -0.410 ----- RESID 217 (L): 3.410 -0.176 -4.104 0.065 0.961 -0.574 RESID 218 (G): 2.085 ----- -3.370 -1.152 ----- 0.515 RESID 219 (T): 0.826 -0.333 -3.393 -0.253 1.009 0.497 RESID 220 (V): -0.110 0.379 -4.598 -1.689 2.629 1.088 RESID 221 (P): ----- 0.206 ----- -5.515 1.271 ----- RESID 222 (P): ----- 0.025 -3.811 -1.544 0.530 ----- RESID 223 (G): 1.529 ----- -2.100 -0.776 ----- 0.107 RESID 224 (L): 1.838 -0.491 -1.168 1.146 -1.637 0.657 RESID 225 (D): 1.203 -0.168 -2.163 0.293 0.344 -0.178 DATA CS_STAT_INFO N RMS: 3.170 ppm Count: 156 Average Difference: -0.913 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 188 Average Difference: 0.055 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 2.711 ppm Count: 160 Average Difference: 2.487 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.392 ppm Count: 173 Average Difference: -0.002 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 157 Average Difference: -0.261 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 158 Average Difference: -0.111 +/- 0.495 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.505 -0.075 RESID 52 (S): C 172.144 172.144 175.606 -3.462 RESID 52 (S): CA 58.527 58.527 58.837 -0.310 RESID 52 (S): CB 63.946 63.946 63.211 0.735 RESID 53 (G): N 110.774 110.774 116.616 -5.842 RESID 53 (G): C 170.744 170.744 173.936 -3.192 RESID 53 (G): CA 45.110 45.110 45.258 -0.148 RESID 53 (G): H 8.471 8.471 8.573 -0.102 RESID 54 (F): N 120.775 120.775 118.983 1.792 RESID 54 (F): HA 4.640 4.640 4.791 -0.151 RESID 54 (F): C 171.437 171.437 173.626 -2.189 RESID 54 (F): CA 55.790 55.790 54.081 1.710 RESID 54 (F): CB 39.224 39.224 38.414 0.810 RESID 54 (F): H 8.047 8.047 7.575 0.472 RESID 55 (P): HA 4.479 4.479 4.400 0.079 RESID 55 (P): C 174.390 174.390 176.180 -1.790 RESID 55 (P): CA 63.452 63.452 63.898 -0.446 RESID 55 (P): CB 32.207 32.207 31.611 0.596 RESID 56 (T): N 113.925 113.925 113.793 0.132 RESID 56 (T): HA 4.340 4.340 3.945 0.395 RESID 56 (T): C 172.146 172.146 173.913 -1.767 RESID 56 (T): CA 61.752 61.752 63.554 -1.802 RESID 56 (T): CB 70.179 70.179 68.326 1.853 RESID 56 (T): H 8.264 8.264 8.448 -0.184 RESID 57 (S): N 117.375 117.375 115.533 1.842 RESID 57 (S): HA 4.438 4.438 4.337 0.101 RESID 57 (S): C 172.095 172.095 174.451 -2.356 RESID 57 (S): CA 58.676 58.676 57.617 1.059 RESID 57 (S): CB 63.957 63.957 62.780 1.177 RESID 57 (S): H 8.323 8.323 8.479 -0.156 RESID 58 (E): N 122.504 122.504 121.666 0.838 RESID 58 (E): HA 4.233 4.233 4.312 -0.079 RESID 58 (E): C 173.336 173.336 175.708 -2.372 RESID 58 (E): CA 56.854 56.854 55.503 1.351 RESID 58 (E): CB 30.463 30.463 27.150 3.313 RESID 58 (E): H 8.449 8.449 8.259 0.190 RESID 59 (D): N 120.563 120.563 122.617 -2.054 RESID 59 (D): HA 4.521 4.521 4.531 -0.010 RESID 59 (D): C 173.225 173.225 175.653 -2.428 RESID 59 (D): CA 54.406 54.406 53.886 0.520 RESID 59 (D): CB 41.335 41.335 40.396 0.939 RESID 59 (D): H 8.167 8.167 7.731 0.436 RESID 60 (F): N 120.793 120.793 122.984 -2.191 RESID 60 (F): HA 4.626 4.626 4.100 0.526 RESID 60 (F): C 172.838 172.838 174.552 -1.714 RESID 60 (F): CA 57.735 57.735 59.132 -1.397 RESID 60 (F): CB 39.727 39.727 38.505 1.222 RESID 60 (F): H 8.088 8.088 7.691 0.397 RESID 61 (T): N 119.640 119.640 113.442 6.198 RESID 61 (T): HA 4.491 4.491 4.213 0.278 RESID 61 (T): C 169.676 169.676 172.539 -2.863 RESID 61 (T): CA 59.981 59.981 62.263 -2.282 RESID 61 (T): CB 70.028 70.028 67.970 2.058 RESID 61 (T): H 8.018 8.018 8.318 -0.300 RESID 62 (P): HA 4.329 4.329 4.474 -0.145 RESID 62 (P): C 174.240 174.240 176.760 -2.520 RESID 62 (P): CA 63.183 63.183 63.053 0.130 RESID 62 (P): CB 32.342 32.342 31.624 0.718 RESID 63 (K): N 122.264 122.264 122.801 -0.537 RESID 63 (K): HA 4.272 4.272 4.333 -0.061 RESID 63 (K): C 174.038 174.038 177.592 -3.554 RESID 63 (K): CA 56.222 56.222 56.975 -0.753 RESID 63 (K): CB 33.296 33.296 32.607 0.689 RESID 63 (K): H 8.444 8.444 8.326 0.118 RESID 64 (E): N 122.351 122.351 122.660 -0.309 RESID 64 (E): HA 4.258 4.258 4.428 -0.170 RESID 64 (E): C 174.233 174.233 176.806 -2.573 RESID 64 (E): CA 56.873 56.873 55.318 1.555 RESID 64 (E): CB 30.414 30.414 28.332 2.082 RESID 64 (E): H 8.480 8.480 8.468 0.012 RESID 65 (G): N 110.469 110.469 110.092 0.377 RESID 65 (G): C 171.200 171.200 174.100 -2.900 RESID 65 (G): CA 45.165 45.165 44.835 0.330 RESID 65 (G): H 8.469 8.469 7.836 0.633 RESID 66 (S): N 116.744 116.744 115.457 1.287 RESID 66 (S): HA 4.764 4.764 4.891 -0.127 RESID 66 (S): C 170.460 170.460 173.074 -2.614 RESID 66 (S): CA 56.478 56.478 56.745 -0.267 RESID 66 (S): CB 63.693 63.693 63.035 0.658 RESID 66 (S): H 8.201 8.201 8.307 -0.106 RESID 67 (P): HA 4.386 4.386 4.343 0.043 RESID 67 (P): C 173.857 173.857 175.748 -1.891 RESID 67 (P): CA 63.281 63.281 63.575 -0.294 RESID 67 (P): CB 32.098 32.098 31.747 0.351 RESID 68 (Y): N 120.095 120.095 117.158 2.937 RESID 68 (Y): HA 4.492 4.492 3.884 0.608 RESID 68 (Y): C 172.715 172.715 175.201 -2.486 RESID 68 (Y): CA 58.093 58.093 57.728 0.365 RESID 68 (Y): CB 39.015 39.015 37.294 1.721 RESID 68 (Y): H 8.082 8.082 7.688 0.394 RESID 69 (E): N 123.930 123.930 125.373 -1.443 RESID 69 (E): HA 4.215 4.215 4.255 -0.040 RESID 69 (E): C 172.254 172.254 175.492 -3.238 RESID 69 (E): CA 55.675 55.675 55.923 -0.248 RESID 69 (E): CB 31.093 31.093 31.110 -0.017 RESID 69 (E): H 7.923 7.923 7.867 0.057 RESID 70 (A): N 127.077 127.077 122.728 4.349 RESID 70 (A): HA 4.451 4.451 4.333 0.118 RESID 70 (A): C 172.765 172.765 176.045 -3.280 RESID 70 (A): CA 50.567 50.567 50.869 -0.302 RESID 70 (A): CB 18.263 18.263 18.294 -0.031 RESID 70 (A): H 8.181 8.181 8.219 -0.038 RESID 71 (P): HA 4.359 4.359 4.223 0.136 RESID 71 (P): C 173.821 173.821 177.383 -3.562 RESID 71 (P): CA 62.961 62.961 64.392 -1.431 RESID 71 (P): CB 32.176 32.176 32.356 -0.180 RESID 72 (V): N 120.354 120.354 115.976 4.378 RESID 72 (V): HA 4.016 4.016 3.961 0.055 RESID 72 (V): C 172.842 172.842 176.347 -3.505 RESID 72 (V): CA 62.143 62.143 63.173 -1.030 RESID 72 (V): CB 33.027 33.027 31.481 1.546 RESID 72 (V): H 8.086 8.086 8.099 -0.013 RESID 73 (Y): N 125.130 125.130 118.701 6.429 RESID 73 (Y): HA 4.618 4.618 4.645 -0.027 RESID 73 (Y): C 171.991 171.991 175.331 -3.340 RESID 73 (Y): CA 57.616 57.616 57.688 -0.071 RESID 73 (Y): CB 39.321 39.321 39.339 -0.018 RESID 73 (Y): H 8.282 8.282 7.824 0.458 RESID 74 (I): N 126.556 126.556 122.414 4.142 RESID 74 (I): HA 4.371 4.371 4.453 -0.082 RESID 74 (I): C 171.383 171.383 174.652 -3.269 RESID 74 (I): CA 58.034 58.034 58.492 -0.458 RESID 74 (I): CB 38.997 38.997 39.059 -0.062 RESID 74 (I): H 8.070 8.070 8.453 -0.383 RESID 75 (P): HA 4.200 4.200 4.345 -0.145 RESID 75 (P): C 174.350 174.350 176.977 -2.627 RESID 75 (P): CA 63.424 63.424 64.097 -0.673 RESID 75 (P): CB 32.296 32.296 32.078 0.218 RESID 76 (E): N 120.037 120.037 118.484 1.553 RESID 76 (E): HA 4.190 4.190 4.099 0.091 RESID 76 (E): C 173.531 173.531 176.529 -2.998 RESID 76 (E): CA 57.027 57.027 58.757 -1.730 RESID 76 (E): CB 30.427 30.427 29.902 0.525 RESID 76 (E): H 8.437 8.437 8.326 0.111 RESID 77 (D): N 120.575 120.575 114.551 6.024 RESID 77 (D): HA 4.588 4.588 4.582 0.006 RESID 77 (D): C 173.044 173.044 175.382 -2.338 RESID 77 (D): CA 54.336 54.336 54.358 -0.022 RESID 77 (D): CB 41.020 41.020 41.233 -0.213 RESID 77 (D): H 8.335 8.335 8.457 -0.122 RESID 78 (I): N 122.111 122.111 119.610 2.501 RESID 78 (I): HA 4.455 4.455 4.430 0.025 RESID 78 (I): C 171.247 171.247 174.312 -3.065 RESID 78 (I): CA 58.394 58.394 58.705 -0.311 RESID 78 (I): CB 39.184 39.184 36.917 2.267 RESID 78 (I): H 7.719 7.719 7.905 -0.186 RESID 79 (P): HA 4.463 4.463 4.728 -0.265 RESID 79 (P): C 173.022 173.022 175.832 -2.810 RESID 79 (P): CA 62.999 62.999 62.377 0.622 RESID 79 (P): CB 31.525 31.525 33.141 -1.616 RESID 80 (I): N 123.157 123.157 115.660 7.497 RESID 80 (I): HA 4.274 4.274 4.667 -0.393 RESID 80 (I): C 170.580 170.580 173.898 -3.318 RESID 80 (I): CA 57.508 57.508 56.449 1.059 RESID 80 (I): CB 41.706 41.706 38.802 2.904 RESID 80 (I): H 8.064 8.064 7.968 0.096 RESID 81 (P): HA 4.302 4.302 4.483 -0.181 RESID 81 (P): C 173.267 173.267 177.682 -4.415 RESID 81 (P): CA 63.302 63.302 62.626 0.676 RESID 81 (P): CB 32.515 32.515 32.211 0.304 RESID 82 (A): N 120.041 120.041 126.685 -6.644 RESID 82 (A): HA 4.109 4.109 3.867 0.242 RESID 82 (A): C 174.993 174.993 178.464 -3.471 RESID 82 (A): CA 54.203 54.203 54.915 -0.712 RESID 82 (A): CB 18.889 18.889 18.601 0.288 RESID 82 (A): H 8.198 8.198 8.224 -0.026 RESID 83 (D): N 112.789 112.789 116.439 -3.650 RESID 83 (D): HA 4.058 4.058 4.251 -0.193 RESID 83 (D): C 170.378 170.378 175.192 -4.814 RESID 83 (D): CA 54.467 54.467 56.268 -1.801 RESID 83 (D): CB 40.043 40.043 40.549 -0.506 RESID 83 (D): H 7.979 7.979 8.279 -0.300 RESID 84 (F): N 116.398 116.398 116.419 -0.021 RESID 84 (F): HA 5.321 5.321 4.701 0.620 RESID 84 (F): C 170.082 170.082 174.360 -4.278 RESID 84 (F): CA 55.924 55.924 56.064 -0.140 RESID 84 (F): CB 43.805 43.805 42.178 1.627 RESID 84 (F): H 7.815 7.815 7.350 0.465 RESID 85 (E): N 114.685 114.685 117.715 -3.030 RESID 85 (E): HA 4.749 4.749 4.619 0.130 RESID 85 (E): C 171.666 171.666 174.106 -2.440 RESID 85 (E): CA 54.438 54.438 55.426 -0.988 RESID 85 (E): CB 33.788 33.788 34.057 -0.269 RESID 85 (E): H 8.975 8.975 8.257 0.718 RESID 86 (L): N 123.010 123.010 124.670 -1.660 RESID 86 (L): HA 5.643 5.643 4.917 0.726 RESID 86 (L): C 174.140 174.140 175.262 -1.122 RESID 86 (L): CA 53.490 53.490 54.282 -0.792 RESID 86 (L): CB 43.065 43.065 45.562 -2.497 RESID 86 (L): H 8.676 8.676 8.648 0.028 RESID 87 (R): N 119.397 119.397 123.193 -3.796 RESID 87 (R): HA 4.443 4.443 4.670 -0.227 RESID 87 (R): C 173.059 173.059 175.262 -2.203 RESID 87 (R): CA 55.249 55.249 54.989 0.260 RESID 87 (R): CB 32.472 32.472 33.466 -0.994 RESID 87 (R): H 8.625 8.625 9.093 -0.468 RESID 88 (E): N 124.841 124.841 125.111 -0.270 RESID 88 (E): HA 4.040 4.040 4.334 -0.294 RESID 88 (E): C 173.449 173.449 175.818 -2.369 RESID 88 (E): CA 59.203 59.203 57.978 1.225 RESID 88 (E): CB 30.222 30.222 29.249 0.973 RESID 88 (E): H 8.901 8.901 8.814 0.087 RESID 89 (S): N 120.127 120.127 118.426 1.701 RESID 89 (S): HA 3.839 3.839 4.478 -0.639 RESID 89 (S): CA 56.325 56.325 58.791 -2.466 RESID 89 (S): CB 63.971 63.971 63.790 0.181 RESID 89 (S): H 9.243 9.243 8.836 0.407 RESID 90 (S): C 172.661 172.661 174.955 -2.294 RESID 90 (S): CA 60.661 60.661 59.135 1.526 RESID 90 (S): CB 64.349 64.349 64.107 0.242 RESID 90 (S): H 8.819 8.819 8.179 0.640 RESID 91 (I): N 128.603 128.603 117.968 10.635 RESID 91 (I): CA 56.852 56.852 59.194 -2.342 RESID 91 (I): CB 35.456 35.456 37.427 -1.971 RESID 91 (I): H 9.136 9.136 8.488 0.648 RESID 92 (P): HA 4.363 4.363 4.323 0.040 RESID 92 (P): C 175.824 175.824 177.354 -1.530 RESID 92 (P): CA 64.222 64.222 64.549 -0.327 RESID 92 (P): CB 31.742 31.742 31.335 0.407 RESID 93 (G): N 112.339 112.339 111.783 0.556 RESID 93 (G): C 172.267 172.267 174.265 -1.998 RESID 93 (G): CA 45.870 45.870 45.319 0.551 RESID 93 (G): H 8.867 8.867 8.783 0.084 RESID 94 (A): N 122.525 122.525 122.729 -0.204 RESID 94 (A): HA 4.183 4.183 4.630 -0.447 RESID 94 (A): C 174.910 174.910 177.031 -2.121 RESID 94 (A): CA 54.196 54.196 52.138 2.058 RESID 94 (A): CB 19.762 19.762 20.490 -0.728 RESID 94 (A): H 7.717 7.717 7.576 0.141 RESID 95 (G): N 105.191 105.191 104.984 0.207 RESID 95 (G): C 170.989 170.989 173.695 -2.706 RESID 95 (G): CA 44.292 44.292 44.583 -0.291 RESID 95 (G): H 8.240 8.240 8.136 0.104 RESID 96 (L): N 123.649 123.649 122.489 1.160 RESID 96 (L): HA 4.108 4.108 4.151 -0.043 RESID 96 (L): C 173.988 173.988 175.652 -1.664 RESID 96 (L): CA 55.745 55.745 55.740 0.004 RESID 96 (L): CB 43.589 43.589 42.036 1.553 RESID 96 (L): H 8.738 8.738 7.442 1.296 RESID 97 (G): N 109.780 109.780 109.296 0.484 RESID 97 (G): C 169.167 169.167 172.176 -3.009 RESID 97 (G): CA 43.700 43.700 44.387 -0.687 RESID 97 (G): H 8.817 8.817 7.913 0.904 RESID 98 (V): N 118.981 118.981 115.757 3.224 RESID 98 (V): HA 4.758 4.758 4.453 0.305 RESID 98 (V): C 171.337 171.337 175.025 -3.688 RESID 98 (V): CA 62.239 62.239 59.680 2.559 RESID 98 (V): CB 33.959 33.959 33.448 0.511 RESID 98 (V): H 8.789 8.789 8.126 0.663 RESID 99 (W): N 127.030 127.030 125.438 1.592 RESID 99 (W): HA 5.021 5.021 5.096 -0.075 RESID 99 (W): C 173.710 173.710 176.067 -2.357 RESID 99 (W): CA 55.577 55.577 56.253 -0.676 RESID 99 (W): CB 30.688 30.688 30.963 -0.275 RESID 99 (W): H 9.475 9.475 8.732 0.743 RESID 100 (A): N 124.398 124.398 125.485 -1.087 RESID 100 (A): HA 4.596 4.596 4.544 0.052 RESID 100 (A): C 177.712 177.712 177.298 0.414 RESID 100 (A): CA 53.541 53.541 51.163 2.378 RESID 100 (A): CB 19.977 19.977 19.864 0.112 RESID 100 (A): H 8.891 8.891 8.546 0.345 RESID 101 (K): N 120.235 120.235 123.458 -3.223 RESID 101 (K): HA 4.503 4.503 4.314 0.189 RESID 101 (K): C 172.284 172.284 176.196 -3.912 RESID 101 (K): CA 56.091 56.091 56.507 -0.416 RESID 101 (K): CB 32.425 32.425 32.140 0.285 RESID 101 (K): H 8.691 8.691 8.272 0.419 RESID 102 (R): N 116.561 116.561 116.588 -0.027 RESID 102 (R): HA 4.602 4.602 4.539 0.063 RESID 102 (R): C 169.909 169.909 173.778 -3.869 RESID 102 (R): CA 53.700 53.700 53.917 -0.217 RESID 102 (R): CB 32.645 32.645 32.726 -0.081 RESID 102 (R): H 7.701 7.701 7.539 0.162 RESID 103 (K): N 118.794 118.794 121.254 -2.460 RESID 103 (K): HA 4.626 4.626 4.440 0.186 RESID 103 (K): C 174.856 174.856 176.012 -1.156 RESID 103 (K): CA 56.208 56.208 55.560 0.648 RESID 103 (K): CB 33.104 33.104 31.834 1.270 RESID 103 (K): H 8.233 8.233 8.389 -0.156 RESID 104 (M): N 126.735 126.735 125.710 1.025 RESID 104 (M): HA 4.761 4.761 4.713 0.048 RESID 104 (M): C 172.149 172.149 175.521 -3.372 RESID 104 (M): CA 53.856 53.856 55.836 -1.980 RESID 104 (M): CB 35.235 35.235 34.381 0.854 RESID 104 (M): H 9.428 9.428 8.461 0.967 RESID 105 (E): N 122.936 122.936 119.910 3.026 RESID 105 (E): HA 4.487 4.487 4.566 -0.079 RESID 105 (E): C 173.409 173.409 175.006 -1.597 RESID 105 (E): CA 54.831 54.831 54.632 0.199 RESID 105 (E): CB 32.214 32.214 34.253 -2.039 RESID 105 (E): H 9.056 9.056 8.732 0.324 RESID 106 (A): N 122.378 122.378 125.178 -2.800 RESID 106 (A): HA 3.587 3.587 4.199 -0.612 RESID 106 (A): C 175.534 175.534 177.758 -2.224 RESID 106 (A): CA 53.751 53.751 53.622 0.129 RESID 106 (A): CB 17.499 17.499 18.155 -0.656 RESID 106 (A): H 8.491 8.491 8.764 -0.273 RESID 107 (G): N 111.815 111.815 111.966 -0.151 RESID 107 (G): C 172.387 172.387 174.499 -2.112 RESID 107 (G): CA 44.818 44.818 44.826 -0.008 RESID 107 (G): H 8.969 8.969 8.748 0.221 RESID 108 (E): N 121.862 121.862 120.723 1.139 RESID 108 (E): HA 4.209 4.209 4.546 -0.337 RESID 108 (E): C 172.323 172.323 174.887 -2.564 RESID 108 (E): CA 59.041 59.041 55.556 3.485 RESID 108 (E): CB 30.801 30.801 31.086 -0.285 RESID 108 (E): H 7.978 7.978 7.795 0.183 RESID 109 (R): N 120.380 120.380 120.465 -0.085 RESID 109 (R): HA 5.452 5.452 4.983 0.469 RESID 109 (R): C 172.971 172.971 175.553 -2.582 RESID 109 (R): CA 54.884 54.884 55.272 -0.388 RESID 109 (R): CB 34.180 34.180 32.887 1.293 RESID 109 (R): H 8.607 8.607 8.561 0.046 RESID 110 (L): N 122.879 122.879 125.867 -2.988 RESID 110 (L): HA 5.020 5.020 4.826 0.194 RESID 110 (L): C 172.972 172.972 176.706 -3.734 RESID 110 (L): CA 53.961 53.961 53.981 -0.020 RESID 110 (L): CB 45.416 45.416 42.742 2.674 RESID 110 (L): H 9.389 9.389 9.337 0.052 RESID 111 (G): N 108.477 108.477 107.797 0.680 RESID 111 (G): C 168.520 168.520 171.857 -3.337 RESID 111 (G): CA 43.599 43.599 43.925 -0.326 RESID 111 (G): H 8.877 8.877 8.143 0.734 RESID 112 (P): HA 3.858 3.858 3.485 0.373 RESID 112 (P): CA 62.473 62.473 62.843 -0.370 RESID 112 (P): CB 35.305 35.305 31.548 3.757 RESID 113 (C): N 118.717 118.717 120.563 -1.846 RESID 113 (C): HA 4.290 4.290 4.056 0.234 RESID 113 (C): C 171.349 171.349 174.158 -2.809 RESID 113 (C): CA 58.331 58.331 59.575 -1.244 RESID 113 (C): CB 28.656 28.656 28.603 0.053 RESID 113 (C): H 8.701 8.701 7.861 0.840 RESID 114 (V): N 122.343 122.343 115.414 6.929 RESID 114 (V): HA 4.142 4.142 4.198 -0.056 RESID 114 (V): CA 62.188 62.188 60.691 1.497 RESID 114 (V): CB 32.921 32.921 33.877 -0.956 RESID 114 (V): H 8.237 8.237 7.186 1.051 RESID 115 (V): N 123.058 123.058 125.480 -2.422 RESID 115 (V): HA 4.139 4.139 4.132 0.007 RESID 115 (V): C 172.743 172.743 174.492 -1.749 RESID 115 (V): CA 61.879 61.879 63.910 -2.031 RESID 115 (V): CB 33.370 33.370 32.736 0.634 RESID 115 (V): H 8.049 8.049 8.590 -0.541 RESID 116 (V): N 124.810 124.810 116.476 8.334 RESID 116 (V): HA 4.390 4.390 4.472 -0.082 RESID 116 (V): C 171.398 171.398 173.621 -2.223 RESID 116 (V): CA 59.689 59.689 58.531 1.158 RESID 116 (V): CB 33.203 33.203 33.456 -0.253 RESID 116 (V): H 8.253 8.253 7.645 0.608 RESID 117 (P): HA 4.354 4.354 4.713 -0.359 RESID 117 (P): C 173.835 173.835 177.199 -3.364 RESID 117 (P): CA 62.992 62.992 63.483 -0.491 RESID 117 (P): CB 32.213 32.213 32.306 -0.093 RESID 118 (R): N 121.257 121.257 118.496 2.761 RESID 118 (R): HA 4.225 4.225 4.407 -0.182 RESID 118 (R): C 173.724 173.724 176.186 -2.462 RESID 118 (R): CA 56.202 56.202 56.060 0.142 RESID 118 (R): CB 31.270 31.270 30.623 0.647 RESID 118 (R): H 8.287 8.287 7.833 0.454 RESID 119 (A): N 124.909 124.909 120.234 4.675 RESID 119 (A): HA 4.240 4.240 4.122 0.118 RESID 119 (A): C 174.636 174.636 176.241 -1.605 RESID 119 (A): CA 52.548 52.548 53.034 -0.486 RESID 119 (A): CB 19.435 19.435 17.813 1.622 RESID 119 (A): H 8.344 8.344 8.728 -0.384 RESID 120 (A): N 123.145 123.145 117.776 5.369 RESID 120 (A): HA 4.237 4.237 4.458 -0.221 RESID 120 (A): C 174.814 174.814 175.733 -0.919 RESID 120 (A): CA 52.503 52.503 52.401 0.102 RESID 120 (A): CB 19.607 19.607 19.881 -0.274 RESID 120 (A): H 8.144 8.144 7.973 0.171 RESID 121 (A): N 122.898 122.898 119.958 2.940 RESID 121 (A): HA 4.276 4.276 4.431 -0.155 RESID 121 (A): C 174.877 174.877 175.042 -0.165 RESID 121 (A): CA 52.526 52.526 51.824 0.702 RESID 121 (A): CB 19.652 19.652 19.670 -0.018 RESID 121 (A): H 8.175 8.175 7.642 0.533 RESID 122 (K): N 120.199 120.199 118.766 1.433 RESID 122 (K): HA 4.288 4.288 4.297 -0.009 RESID 122 (K): C 174.079 174.079 176.827 -2.748 RESID 122 (K): CA 56.340 56.340 55.520 0.820 RESID 122 (K): CB 33.465 33.465 33.164 0.301 RESID 122 (K): H 8.270 8.270 8.063 0.207 RESID 123 (E): N 121.574 121.574 116.213 5.361 RESID 123 (E): HA 4.149 4.149 4.319 -0.170 RESID 123 (E): C 174.001 174.001 176.471 -2.470 RESID 123 (E): CA 57.163 57.163 57.572 -0.409 RESID 123 (E): CB 30.195 30.195 29.478 0.717 RESID 123 (E): H 8.510 8.510 8.612 -0.102 RESID 124 (T): N 112.720 112.720 110.755 1.965 RESID 124 (T): HA 4.237 4.237 3.811 0.426 RESID 124 (T): C 171.486 171.486 173.631 -2.145 RESID 124 (T): CA 61.710 61.710 60.717 0.993 RESID 124 (T): CB 69.961 69.961 68.502 1.459 RESID 124 (T): H 7.874 7.874 7.669 0.205 RESID 125 (D): N 122.220 122.220 121.064 1.156 RESID 125 (D): HA 4.531 4.531 4.664 -0.133 RESID 125 (D): C 173.272 173.272 175.602 -2.330 RESID 125 (D): CA 54.486 54.486 57.185 -2.699 RESID 125 (D): CB 41.310 41.310 43.174 -1.864 RESID 125 (D): H 8.138 8.138 7.393 0.745 RESID 126 (F): N 120.262 120.262 113.646 6.616 RESID 126 (F): HA 4.494 4.494 4.886 -0.392 RESID 126 (F): C 173.581 173.581 174.265 -0.684 RESID 126 (F): CA 58.198 58.198 57.074 1.124 RESID 126 (F): CB 39.511 39.511 40.484 -0.973 RESID 126 (F): H 8.129 8.129 7.204 0.925 RESID 127 (G): N 110.244 110.244 108.312 1.932 RESID 127 (G): C 171.544 171.544 176.073 -4.529 RESID 127 (G): CA 45.653 45.653 45.862 -0.209 RESID 127 (G): H 8.274 8.274 9.013 -0.739 RESID 128 (W): N 120.677 120.677 120.031 0.646 RESID 128 (W): HA 4.583 4.583 4.363 0.220 RESID 128 (W): C 173.767 173.767 174.820 -1.053 RESID 128 (W): CA 57.759 57.759 58.920 -1.161 RESID 128 (W): CB 29.746 29.746 28.768 0.978 RESID 128 (W): H 7.854 7.854 8.561 -0.707 RESID 129 (E): N 121.560 121.560 115.484 6.076 RESID 129 (E): HA 4.104 4.104 4.269 -0.165 RESID 129 (E): C 173.635 173.635 177.927 -4.292 RESID 129 (E): CA 57.240 57.240 55.662 1.578 RESID 129 (E): CB 30.324 30.324 29.907 0.417 RESID 129 (E): H 8.399 8.399 7.019 1.380 RESID 130 (Q): N 120.507 120.507 117.958 2.549 RESID 130 (Q): HA 4.217 4.217 4.551 -0.334 RESID 130 (Q): C 173.104 173.104 176.692 -3.588 RESID 130 (Q): CA 56.195 56.195 57.081 -0.886 RESID 130 (Q): CB 29.658 29.658 32.099 -2.441 RESID 130 (Q): H 8.117 8.117 8.171 -0.054 RESID 131 (I): N 121.917 121.917 116.083 5.834 RESID 131 (I): HA 4.127 4.127 4.364 -0.237 RESID 131 (I): C 173.479 173.479 174.664 -1.185 RESID 131 (I): CA 61.418 61.418 59.918 1.500 RESID 131 (I): CB 38.753 38.753 39.333 -0.580 RESID 131 (I): H 8.043 8.043 8.201 -0.158 RESID 132 (L): N 125.652 125.652 118.151 7.501 RESID 132 (L): HA 4.435 4.435 4.820 -0.385 RESID 132 (L): C 174.619 174.619 176.120 -1.501 RESID 132 (L): CA 55.161 55.161 55.984 -0.823 RESID 132 (L): CB 42.404 42.404 44.323 -1.919 RESID 132 (L): H 8.266 8.266 8.358 -0.092 RESID 133 (T): N 114.237 114.237 114.204 0.033 RESID 133 (T): HA 4.231 4.231 4.433 -0.202 RESID 133 (T): C 171.483 171.483 175.127 -3.644 RESID 133 (T): CA 61.850 61.850 62.934 -1.084 RESID 133 (T): CB 70.011 70.011 69.027 0.984 RESID 133 (T): H 8.031 8.031 8.712 -0.681 RESID 134 (D): N 122.360 122.360 122.568 -0.208 RESID 134 (D): HA 4.616 4.616 4.545 0.071 RESID 134 (D): C 173.418 173.418 176.081 -2.663 RESID 134 (D): CA 54.601 54.601 56.485 -1.884 RESID 134 (D): CB 41.288 41.288 40.912 0.376 RESID 134 (D): H 8.288 8.288 8.141 0.147 RESID 135 (V): N 119.071 119.071 118.029 1.042 RESID 135 (V): HA 4.105 4.105 3.902 0.203 RESID 135 (V): C 173.372 173.372 175.552 -2.180 RESID 135 (V): CA 62.340 62.340 63.182 -0.842 RESID 135 (V): CB 33.053 33.053 31.065 1.988 RESID 135 (V): H 7.934 7.934 8.319 -0.385 RESID 136 (E): N 124.266 124.266 119.659 4.607 RESID 136 (E): HA 4.293 4.293 4.163 0.130 RESID 136 (E): C 173.594 173.594 177.489 -3.895 RESID 136 (E): CA 56.651 56.651 58.271 -1.620 RESID 136 (E): CB 30.613 30.613 29.827 0.786 RESID 136 (E): H 8.385 8.385 8.448 -0.063 RESID 137 (V): N 121.477 121.477 118.469 3.008 RESID 137 (V): HA 4.126 4.126 4.067 0.059 RESID 137 (V): C 173.356 173.356 175.709 -2.353 RESID 137 (V): CA 62.187 62.187 62.966 -0.779 RESID 137 (V): CB 33.140 33.140 32.479 0.661 RESID 137 (V): H 8.139 8.139 7.926 0.213 RESID 138 (S): N 120.905 120.905 118.631 2.274 RESID 138 (S): HA 4.342 4.342 4.476 -0.134 RESID 138 (S): C 170.251 170.251 172.166 -1.915 RESID 138 (S): CA 56.286 56.286 56.952 -0.666 RESID 138 (S): CB 63.474 63.474 63.653 -0.179 RESID 138 (S): H 8.429 8.429 7.902 0.527 RESID 139 (P): HA 4.410 4.410 4.370 0.040 RESID 139 (P): C 174.425 174.425 175.550 -1.125 RESID 139 (P): CA 63.588 63.588 62.596 0.992 RESID 139 (P): CB 32.235 32.235 32.181 0.054 RESID 140 (Q): N 120.148 120.148 123.202 -3.054 RESID 140 (Q): HA 4.269 4.269 4.491 -0.222 RESID 140 (Q): C 173.522 173.522 175.760 -2.238 RESID 140 (Q): CA 56.195 56.195 54.748 1.447 RESID 140 (Q): CB 29.695 29.695 30.056 -0.361 RESID 140 (Q): H 8.407 8.407 8.333 0.074 RESID 141 (E): N 121.906 121.906 117.904 4.002 RESID 141 (E): HA 4.255 4.255 4.018 0.237 RESID 141 (E): C 174.411 174.411 175.525 -1.114 RESID 141 (E): CA 57.066 57.066 57.120 -0.054 RESID 141 (E): CB 30.239 30.239 29.873 0.366 RESID 141 (E): H 8.372 8.372 8.344 0.028 RESID 142 (G): N 109.893 109.893 109.421 0.472 RESID 142 (G): C 171.415 171.415 173.702 -2.287 RESID 142 (G): CA 45.483 45.483 44.856 0.627 RESID 142 (G): H 8.439 8.439 8.482 -0.043 RESID 143 (C): N 118.750 118.750 118.682 0.068 RESID 143 (C): HA 4.523 4.523 4.606 -0.083 RESID 143 (C): C 172.064 172.064 173.789 -1.725 RESID 143 (C): CA 58.616 58.616 58.105 0.512 RESID 143 (C): CB 28.303 28.303 28.940 -0.637 RESID 143 (C): H 8.129 8.129 8.211 -0.082 RESID 144 (I): N 123.351 123.351 121.462 1.889 RESID 144 (I): HA 4.242 4.242 3.965 0.277 RESID 144 (I): C 173.736 173.736 175.474 -1.738 RESID 144 (I): CA 61.464 61.464 62.320 -0.856 RESID 144 (I): CB 38.870 38.870 38.357 0.513 RESID 144 (I): H 8.283 8.283 7.859 0.424 RESID 145 (T): N 119.093 119.093 113.748 5.345 RESID 145 (T): HA 4.311 4.311 4.481 -0.170 RESID 145 (T): C 171.494 171.494 174.661 -3.167 RESID 145 (T): CA 62.220 62.220 62.946 -0.726 RESID 145 (T): CB 69.808 69.808 69.932 -0.124 RESID 145 (T): H 8.223 8.223 8.258 -0.035 RESID 146 (K): N 124.629 124.629 120.648 3.981 RESID 146 (K): HA 4.374 4.374 4.355 0.019 RESID 146 (K): C 173.611 173.611 176.321 -2.710 RESID 146 (K): CA 56.308 56.308 56.658 -0.350 RESID 146 (K): CB 33.454 33.454 32.682 0.772 RESID 146 (K): H 8.297 8.297 8.320 -0.023 RESID 147 (I): N 122.693 122.693 120.454 2.239 RESID 147 (I): HA 4.176 4.176 4.012 0.164 RESID 147 (I): C 173.623 173.623 175.172 -1.549 RESID 147 (I): CA 61.363 61.363 62.149 -0.786 RESID 147 (I): CB 38.938 38.938 38.079 0.859 RESID 147 (I): H 8.246 8.246 8.003 0.243 RESID 148 (S): N 119.456 119.456 116.735 2.721 RESID 148 (S): HA 4.436 4.436 4.693 -0.257 RESID 148 (S): C 171.932 171.932 172.800 -0.868 RESID 148 (S): CA 58.526 58.526 57.365 1.161 RESID 148 (S): CB 64.030 64.030 66.075 -2.045 RESID 148 (S): H 8.302 8.302 8.447 -0.145 RESID 149 (E): N 123.074 123.074 120.371 2.703 RESID 149 (E): HA 4.266 4.266 4.239 0.027 RESID 149 (E): C 173.430 173.430 175.357 -1.927 RESID 149 (E): CA 56.990 56.990 57.048 -0.058 RESID 149 (E): CB 30.644 30.644 29.922 0.722 RESID 149 (E): H 8.458 8.458 8.570 -0.112 RESID 150 (D): N 120.974 120.974 122.862 -1.888 RESID 150 (D): HA 4.594 4.594 4.470 0.124 RESID 150 (D): C 173.710 173.710 175.992 -2.282 RESID 150 (D): CA 54.358 54.358 54.957 -0.599 RESID 150 (D): CB 41.292 41.292 41.246 0.046 RESID 150 (D): H 8.335 8.335 8.669 -0.334 RESID 151 (L): N 123.113 123.113 117.028 6.085 RESID 151 (L): HA 4.282 4.282 4.130 0.152 RESID 151 (L): C 175.545 175.545 176.872 -1.327 RESID 151 (L): CA 55.707 55.707 54.902 0.805 RESID 151 (L): CB 42.160 42.160 43.042 -0.882 RESID 151 (L): H 8.232 8.232 7.829 0.403 RESID 152 (G): N 109.218 109.218 106.276 2.942 RESID 152 (G): C 171.965 171.965 175.389 -3.424 RESID 152 (G): CA 45.758 45.758 45.710 0.048 RESID 152 (G): H 8.459 8.459 8.773 -0.314 RESID 153 (S): N 115.453 115.453 116.599 -1.146 RESID 153 (S): HA 4.400 4.400 4.582 -0.182 RESID 153 (S): C 172.166 172.166 174.650 -2.484 RESID 153 (S): CA 58.773 58.773 60.079 -1.306 RESID 153 (S): CB 64.029 64.029 63.818 0.211 RESID 153 (S): H 8.101 8.101 8.348 -0.247 RESID 154 (E): N 122.670 122.670 117.527 5.143 RESID 154 (E): HA 4.238 4.238 4.646 -0.408 RESID 154 (E): C 173.872 173.872 176.350 -2.478 RESID 154 (E): CA 57.202 57.202 55.301 1.901 RESID 154 (E): CB 30.209 30.209 32.035 -1.826 RESID 154 (E): H 8.544 8.544 8.203 0.341 RESID 155 (K): N 121.098 121.098 121.268 -0.170 RESID 155 (K): HA 4.217 4.217 4.346 -0.129 RESID 155 (K): C 173.533 173.533 175.202 -1.669 RESID 155 (K): CA 56.645 56.645 55.457 1.188 RESID 155 (K): CB 33.184 33.184 30.025 3.159 RESID 155 (K): H 8.129 8.129 8.502 -0.373 RESID 156 (F): N 120.374 120.374 121.255 -0.881 RESID 156 (F): HA 4.639 4.639 4.357 0.282 RESID 156 (F): C 172.778 172.778 177.221 -4.443 RESID 156 (F): CA 57.750 57.750 58.736 -0.986 RESID 156 (F): CB 39.923 39.923 39.706 0.217 RESID 156 (F): H 8.115 8.115 8.297 -0.182 RESID 157 (C): N 121.137 121.137 124.177 -3.040 RESID 157 (C): HA 4.517 4.517 4.225 0.292 RESID 157 (C): C 171.695 171.695 174.660 -2.965 RESID 157 (C): CA 58.322 58.322 59.609 -1.287 RESID 157 (C): CB 28.452 28.452 27.555 0.897 RESID 157 (C): H 8.217 8.217 8.694 -0.477 RESID 158 (V): N 122.426 122.426 119.287 3.139 RESID 158 (V): HA 4.066 4.066 3.576 0.490 RESID 158 (V): C 173.053 173.053 176.271 -3.218 RESID 158 (V): CA 62.512 62.512 64.913 -2.401 RESID 158 (V): CB 33.068 33.068 31.674 1.394 RESID 158 (V): H 8.245 8.245 7.761 0.484 RESID 159 (D): N 123.630 123.630 116.653 6.977 RESID 159 (D): HA 4.585 4.585 4.639 -0.054 RESID 159 (D): C 173.728 173.728 175.453 -1.725 RESID 159 (D): CA 54.344 54.344 54.343 0.001 RESID 159 (D): CB 41.618 41.618 42.222 -0.604 RESID 159 (D): H 8.302 8.302 8.510 -0.208 RESID 160 (A): N 125.219 125.219 121.574 3.645 RESID 160 (A): HA 4.213 4.213 4.487 -0.274 RESID 160 (A): C 175.395 175.395 177.292 -1.897 RESID 160 (A): CA 53.357 53.357 52.730 0.627 RESID 160 (A): CB 19.170 19.170 19.452 -0.282 RESID 160 (A): H 8.337 8.337 7.777 0.560 RESID 161 (N): N 116.445 116.445 118.300 -1.855 RESID 161 (N): HA 4.653 4.653 4.746 -0.093 RESID 161 (N): C 173.038 173.038 175.923 -2.885 RESID 161 (N): CA 53.804 53.804 53.016 0.788 RESID 161 (N): CB 38.993 38.993 36.818 2.175 RESID 161 (N): H 8.413 8.413 8.747 -0.334 RESID 162 (Q): N 119.852 119.852 117.365 2.487 RESID 162 (Q): HA 4.283 4.283 4.176 0.107 RESID 162 (Q): C 173.449 173.449 175.839 -2.390 RESID 162 (Q): CA 56.338 56.338 57.743 -1.405 RESID 162 (Q): CB 29.469 29.469 29.140 0.329 RESID 162 (Q): H 8.093 8.093 7.839 0.254 RESID 163 (A): N 124.311 124.311 122.138 2.173 RESID 163 (A): HA 4.294 4.294 5.188 -0.894 RESID 163 (A): C 175.716 175.716 176.394 -0.678 RESID 163 (A): CA 53.327 53.327 50.688 2.639 RESID 163 (A): CB 19.322 19.322 20.742 -1.420 RESID 163 (A): H 8.287 8.287 7.963 0.324 RESID 164 (G): N 107.761 107.761 109.336 -1.575 RESID 164 (G): C 171.927 171.927 173.810 -1.883 RESID 164 (G): CA 45.689 45.689 44.754 0.935 RESID 164 (G): H 8.357 8.357 8.462 -0.105 RESID 165 (A): N 123.681 123.681 121.837 1.844 RESID 165 (A): HA 4.290 4.290 4.403 -0.113 RESID 165 (A): C 175.624 175.624 177.760 -2.136 RESID 165 (A): CA 53.518 53.518 51.728 1.790 RESID 165 (A): CB 19.295 19.295 19.237 0.058 RESID 165 (A): H 8.203 8.203 7.893 0.310 RESID 166 (G): N 106.409 106.409 106.160 0.249 RESID 166 (G): C 172.334 172.334 175.450 -3.116 RESID 166 (G): CA 45.586 45.586 45.802 -0.216 RESID 166 (G): H 8.459 8.459 8.071 0.388 RESID 167 (S): N 116.445 116.445 116.362 0.083 RESID 167 (S): HA 4.280 4.280 4.290 -0.010 RESID 167 (S): C 172.937 172.937 175.964 -3.027 RESID 167 (S): CA 60.394 60.394 61.617 -1.223 RESID 167 (S): CB 63.792 63.792 63.154 0.638 RESID 167 (S): H 8.067 8.067 8.391 -0.324 RESID 168 (W): N 121.206 121.206 119.285 1.921 RESID 168 (W): HA 4.290 4.290 4.790 -0.500 RESID 168 (W): C 173.360 173.360 177.950 -4.590 RESID 168 (W): CA 58.193 58.193 58.134 0.059 RESID 168 (W): CB 27.867 27.867 28.411 -0.544 RESID 168 (W): H 8.188 8.188 8.377 -0.189 RESID 169 (L): N 119.610 119.610 122.347 -2.737 RESID 169 (L): HA 3.184 3.184 3.304 -0.120 RESID 169 (L): C 176.140 176.140 178.846 -2.706 RESID 169 (L): CA 57.390 57.390 56.947 0.444 RESID 169 (L): CB 41.436 41.436 40.375 1.061 RESID 169 (L): H 6.611 6.611 6.930 -0.319 RESID 170 (K): N 116.702 116.702 116.861 -0.159 RESID 170 (K): HA 3.988 3.988 4.008 -0.021 RESID 170 (K): C 173.714 173.714 176.716 -3.002 RESID 170 (K): CA 57.649 57.649 58.166 -0.517 RESID 170 (K): CB 31.578 31.578 31.748 -0.170 RESID 170 (K): H 7.538 7.538 7.770 -0.232 RESID 171 (Y): N 118.331 118.331 115.948 2.383 RESID 171 (Y): HA 4.151 4.151 4.485 -0.334 RESID 171 (Y): C 171.181 171.181 175.034 -3.853 RESID 171 (Y): CA 59.410 59.410 58.270 1.140 RESID 171 (Y): CB 38.753 38.753 38.889 -0.136 RESID 171 (Y): H 7.541 7.541 7.287 0.254 RESID 172 (I): N 117.899 117.899 121.207 -3.308 RESID 172 (I): HA 3.853 3.853 4.114 -0.261 RESID 172 (I): C 174.361 174.361 174.820 -0.459 RESID 172 (I): CA 63.362 63.362 61.591 1.771 RESID 172 (I): CB 37.455 37.455 36.405 1.050 RESID 172 (I): H 6.845 6.845 7.163 -0.318 RESID 173 (R): N 130.233 130.233 126.902 3.331 RESID 173 (R): HA 4.298 4.298 4.551 -0.253 RESID 173 (R): H 9.231 9.231 8.041 1.190 RESID 174 (V): N 118.466 118.466 120.032 -1.566 RESID 174 (V): HA 4.353 4.353 3.928 0.425 RESID 174 (V): C 173.392 173.392 176.197 -2.805 RESID 174 (V): CA 60.996 60.996 63.076 -2.080 RESID 174 (V): CB 32.766 32.766 32.317 0.449 RESID 174 (V): H 7.786 7.786 8.409 -0.623 RESID 175 (A): N 127.025 127.025 127.501 -0.476 RESID 175 (A): HA 4.157 4.157 4.299 -0.142 RESID 175 (A): C 174.953 174.953 177.879 -2.926 RESID 175 (A): CA 51.798 51.798 52.708 -0.910 RESID 175 (A): CB 20.074 20.074 19.543 0.531 RESID 175 (A): H 8.472 8.472 8.248 0.224 RESID 176 (C): N 119.623 119.623 118.642 0.981 RESID 176 (C): HA 4.415 4.415 4.331 0.084 RESID 176 (C): C 172.459 172.459 173.934 -1.475 RESID 176 (C): CA 60.590 60.590 58.666 1.924 RESID 176 (C): CB 28.088 28.088 27.846 0.241 RESID 176 (C): H 9.365 9.365 8.344 1.021 RESID 177 (S): N 113.602 113.602 115.419 -1.817 RESID 177 (S): HA 4.589 4.589 4.667 -0.078 RESID 177 (S): C 171.947 171.947 173.715 -1.768 RESID 177 (S): CA 56.587 56.587 57.394 -0.807 RESID 177 (S): CB 65.483 65.483 65.854 -0.371 RESID 177 (S): H 8.067 8.067 7.708 0.359 RESID 178 (C): HA 3.963 3.963 4.398 -0.435 RESID 178 (C): CA 60.671 60.671 60.508 0.164 RESID 178 (C): CB 27.058 27.058 27.995 -0.937 RESID 178 (C): H 8.728 8.728 8.726 0.002 RESID 179 (D): N 120.127 120.127 120.918 -0.791 RESID 179 (D): HA 4.386 4.386 4.488 -0.102 RESID 179 (D): CA 56.665 56.665 55.939 0.726 RESID 179 (D): CB 40.846 40.846 40.628 0.218 RESID 179 (D): H 8.083 8.083 8.422 -0.339 RESID 180 (D): N 115.812 115.812 117.026 -1.214 RESID 180 (D): HA 4.592 4.592 4.633 -0.041 RESID 180 (D): C 172.912 172.912 174.845 -1.933 RESID 180 (D): CA 53.916 53.916 54.143 -0.227 RESID 180 (D): CB 41.785 41.785 40.269 1.516 RESID 180 (D): H 7.563 7.563 8.318 -0.755 RESID 181 (Q): N 118.433 118.433 120.245 -1.812 RESID 181 (Q): HA 3.784 3.784 4.248 -0.464 RESID 181 (Q): C 172.582 172.582 174.553 -1.971 RESID 181 (Q): CA 56.333 56.333 56.062 0.271 RESID 181 (Q): CB 28.935 28.935 29.241 -0.306 RESID 181 (Q): H 7.008 7.008 7.339 -0.331 RESID 182 (N): N 118.522 118.522 122.228 -3.706 RESID 182 (N): HA 4.615 4.615 4.789 -0.174 RESID 182 (N): CA 53.392 53.392 52.941 0.451 RESID 182 (N): CB 39.505 39.505 39.189 0.316 RESID 182 (N): H 8.833 8.833 8.506 0.327 RESID 183 (L): N 119.730 119.730 117.330 2.400 RESID 183 (L): HA 5.054 5.054 4.829 0.225 RESID 183 (L): CA 53.692 53.692 54.067 -0.375 RESID 183 (L): CB 47.653 47.653 42.718 4.935 RESID 183 (L): H 8.068 8.068 7.728 0.340 RESID 184 (T): N 115.683 115.683 116.310 -0.627 RESID 184 (T): HA 4.431 4.431 4.987 -0.556 RESID 184 (T): C 170.257 170.257 173.011 -2.754 RESID 184 (T): CA 59.674 59.674 59.743 -0.069 RESID 184 (T): CB 71.541 71.541 71.613 -0.072 RESID 184 (T): H 9.113 9.113 8.042 1.071 RESID 185 (M): N 123.282 123.282 126.011 -2.729 RESID 185 (M): HA 5.156 5.156 4.574 0.582 RESID 185 (M): C 172.619 172.619 174.049 -1.430 RESID 185 (M): CA 55.632 55.632 55.496 0.136 RESID 185 (M): CB 35.096 35.096 35.721 -0.625 RESID 185 (M): H 8.449 8.449 8.180 0.269 RESID 186 (C): N 120.292 120.292 122.289 -1.997 RESID 186 (C): HA 4.925 4.925 4.852 0.073 RESID 186 (C): C 168.950 168.950 172.836 -3.886 RESID 186 (C): CA 56.433 56.433 56.827 -0.394 RESID 186 (C): CB 31.289 31.289 31.782 -0.493 RESID 186 (C): H 9.194 9.194 8.241 0.953 RESID 187 (Q): N 122.693 122.693 127.001 -4.308 RESID 187 (Q): HA 5.298 5.298 4.978 0.320 RESID 187 (Q): C 172.800 172.800 174.448 -1.648 RESID 187 (Q): CA 54.869 54.869 54.914 -0.045 RESID 187 (Q): CB 31.012 31.012 31.158 -0.146 RESID 187 (Q): H 8.701 8.701 8.832 -0.131 RESID 188 (I): N 126.644 126.644 127.789 -1.145 RESID 188 (I): HA 4.259 4.259 4.462 -0.203 RESID 188 (I): C 173.465 173.465 175.557 -2.092 RESID 188 (I): CA 61.016 61.016 58.859 2.157 RESID 188 (I): CB 40.103 40.103 37.264 2.839 RESID 188 (I): H 9.013 9.013 9.286 -0.273 RESID 189 (S): N 124.370 124.370 124.153 0.217 RESID 189 (S): HA 3.955 3.955 4.116 -0.161 RESID 189 (S): CA 59.616 59.616 59.599 0.017 RESID 189 (S): CB 61.866 61.866 61.611 0.255 RESID 189 (S): H 9.346 9.346 9.357 -0.011 RESID 190 (E): N 115.111 115.111 112.094 3.017 RESID 190 (E): HA 3.982 3.982 3.932 0.050 RESID 190 (E): C 172.624 172.624 175.389 -2.765 RESID 190 (E): CA 57.580 57.580 58.229 -0.649 RESID 190 (E): CB 28.437 28.437 29.065 -0.628 RESID 190 (E): H 8.668 8.668 8.811 -0.143 RESID 191 (Q): N 118.304 118.304 118.427 -0.123 RESID 191 (Q): HA 4.642 4.642 4.548 0.094 RESID 191 (Q): C 171.399 171.399 174.461 -3.062 RESID 191 (Q): CA 54.788 54.788 54.738 0.050 RESID 191 (Q): CB 32.559 32.559 31.221 1.338 RESID 191 (Q): H 7.982 7.982 7.847 0.135 RESID 192 (I): N 121.711 121.711 124.213 -2.502 RESID 192 (I): HA 4.690 4.690 4.167 0.523 RESID 192 (I): C 172.023 172.023 174.876 -2.853 RESID 192 (I): CA 59.866 59.866 60.656 -0.790 RESID 192 (I): CB 38.634 38.634 37.175 1.459 RESID 192 (I): H 8.600 8.600 8.530 0.070 RESID 193 (Y): N 123.373 123.373 126.156 -2.783 RESID 193 (Y): HA 4.842 4.842 4.843 -0.001 RESID 193 (Y): C 172.382 172.382 174.590 -2.208 RESID 193 (Y): CA 56.652 56.652 56.620 0.032 RESID 193 (Y): CB 42.325 42.325 43.078 -0.753 RESID 193 (Y): H 8.824 8.824 8.403 0.421 RESID 194 (Y): N 117.887 117.887 122.108 -4.221 RESID 194 (Y): HA 5.531 5.531 4.934 0.597 RESID 194 (Y): C 172.598 172.598 174.649 -2.051 RESID 194 (Y): CA 55.513 55.513 55.976 -0.463 RESID 194 (Y): CB 40.378 40.378 39.363 1.015 RESID 194 (Y): H 9.007 9.007 8.891 0.116 RESID 195 (K): N 123.103 123.103 124.016 -0.913 RESID 195 (K): HA 5.191 5.191 4.858 0.333 RESID 195 (K): C 172.668 172.668 174.753 -2.085 RESID 195 (K): CA 54.606 54.606 54.101 0.505 RESID 195 (K): CB 36.390 36.390 35.988 0.402 RESID 195 (K): H 9.183 9.183 8.037 1.146 RESID 196 (V): N 127.455 127.455 124.772 2.683 RESID 196 (V): HA 4.463 4.463 4.256 0.207 RESID 196 (V): C 176.096 176.096 176.810 -0.714 RESID 196 (V): CA 63.280 63.280 61.748 1.532 RESID 196 (V): CB 32.058 32.058 32.714 -0.656 RESID 196 (V): H 9.069 9.069 7.784 1.285 RESID 197 (I): N 122.707 122.707 122.085 0.622 RESID 197 (I): HA 4.559 4.559 4.107 0.452 RESID 197 (I): C 172.052 172.052 175.726 -3.674 RESID 197 (I): CA 61.542 61.542 62.802 -1.260 RESID 197 (I): CB 39.597 39.597 38.177 1.420 RESID 197 (I): H 8.640 8.640 8.652 -0.012 RESID 198 (K): N 121.505 121.505 117.473 4.032 RESID 198 (K): HA 4.540 4.540 4.484 0.056 RESID 198 (K): C 169.146 169.146 174.518 -5.372 RESID 198 (K): CA 54.808 54.808 54.234 0.574 RESID 198 (K): CB 35.295 35.295 34.505 0.790 RESID 198 (K): H 7.667 7.667 7.664 0.003 RESID 199 (D): N 118.530 118.530 120.030 -1.500 RESID 199 (D): HA 4.624 4.624 4.417 0.207 RESID 199 (D): C 173.737 173.737 175.518 -1.781 RESID 199 (D): CA 55.834 55.834 54.834 1.000 RESID 199 (D): CB 40.823 40.823 40.807 0.016 RESID 199 (D): H 8.183 8.183 8.409 -0.226 RESID 200 (I): N 124.517 124.517 121.998 2.519 RESID 200 (I): HA 4.196 4.196 4.336 -0.140 RESID 200 (I): C 172.934 172.934 174.335 -1.401 RESID 200 (I): CA 61.457 61.457 60.409 1.048 RESID 200 (I): CB 41.101 41.101 41.202 -0.101 RESID 200 (I): H 8.867 8.867 8.263 0.604 RESID 201 (E): N 126.092 126.092 127.710 -1.618 RESID 201 (E): HA 4.531 4.531 4.632 -0.101 RESID 201 (E): C 170.707 170.707 174.994 -4.287 RESID 201 (E): CA 53.819 53.819 53.761 0.058 RESID 201 (E): CB 29.076 29.076 29.312 -0.236 RESID 201 (E): H 8.614 8.614 8.703 -0.089 RESID 202 (P): HA 3.721 3.721 4.328 -0.607 RESID 202 (P): C 175.467 175.467 176.666 -1.199 RESID 202 (P): CA 63.251 63.251 63.882 -0.631 RESID 202 (P): CB 30.901 30.901 32.069 -1.168 RESID 203 (G): N 110.177 110.177 109.703 0.474 RESID 203 (G): C 171.585 171.585 173.041 -1.456 RESID 203 (G): CA 45.220 45.220 45.200 0.020 RESID 203 (G): H 8.901 8.901 8.707 0.194 RESID 204 (E): N 119.732 119.732 119.800 -0.068 RESID 204 (E): HA 4.855 4.855 4.755 0.100 RESID 204 (E): C 172.035 172.035 174.357 -2.322 RESID 204 (E): CA 55.747 55.747 54.709 1.038 RESID 204 (E): CB 31.856 31.856 32.361 -0.505 RESID 204 (E): H 7.792 7.792 7.657 0.135 RESID 205 (E): N 124.742 124.742 125.451 -0.709 RESID 205 (E): HA 3.550 3.550 4.799 -1.249 RESID 205 (E): C 173.941 173.941 175.176 -1.235 RESID 205 (E): CA 56.032 56.032 54.924 1.108 RESID 205 (E): CB 28.944 28.944 30.838 -1.894 RESID 205 (E): H 7.828 7.828 8.743 -0.915 RESID 206 (L): N 130.316 130.316 127.078 3.238 RESID 206 (L): HA 4.338 4.338 4.603 -0.265 RESID 206 (L): C 171.987 171.987 174.922 -2.935 RESID 206 (L): CA 56.335 56.335 53.297 3.038 RESID 206 (L): CB 41.774 41.774 42.108 -0.334 RESID 206 (L): H 8.901 8.901 8.564 0.337 RESID 207 (L): N 124.376 124.376 123.767 0.609 RESID 207 (L): HA 5.718 5.718 4.747 0.971 RESID 207 (L): CA 53.666 53.666 53.701 -0.035 RESID 207 (L): CB 48.044 48.044 43.132 4.912 RESID 207 (L): H 9.386 9.386 8.110 1.276 RESID 208 (V): N 122.377 122.377 120.245 2.132 RESID 208 (V): HA 4.922 4.922 4.151 0.771 RESID 208 (V): C 173.067 173.067 173.833 -0.766 RESID 208 (V): CA 58.885 58.885 59.246 -0.361 RESID 208 (V): CB 35.485 35.485 35.492 -0.007 RESID 208 (V): H 8.586 8.586 8.095 0.491 RESID 209 (H): N 121.738 121.738 122.726 -0.988 RESID 209 (H): HA 4.669 4.669 5.262 -0.593 RESID 209 (H): CA 57.335 57.335 54.500 2.835 RESID 209 (H): CB 33.049 33.049 29.423 3.626 RESID 209 (H): H 7.493 7.493 8.198 -0.705 RESID 210 (V): N 122.649 122.649 123.066 -0.417 RESID 210 (V): HA 4.126 4.126 4.434 -0.308 RESID 210 (V): CA 61.717 61.717 58.894 2.823 RESID 210 (V): CB 33.667 33.667 35.757 -2.090 RESID 210 (V): H 7.818 7.818 8.519 -0.701 RESID 211 (K): N 125.347 125.347 125.458 -0.111 RESID 211 (K): HA 4.203 4.203 3.942 0.261 RESID 211 (K): C 173.651 173.651 177.186 -3.535 RESID 211 (K): CA 56.847 56.847 59.981 -3.134 RESID 211 (K): CB 33.181 33.181 32.234 0.947 RESID 211 (K): H 8.472 8.472 8.875 -0.403 RESID 212 (E): N 122.227 122.227 114.234 7.993 RESID 212 (E): HA 4.219 4.219 4.336 -0.117 RESID 212 (E): C 174.153 174.153 176.654 -2.501 RESID 212 (E): CA 57.040 57.040 56.216 0.824 RESID 212 (E): CB 30.321 30.321 29.218 1.103 RESID 212 (E): H 8.540 8.540 8.299 0.241 RESID 213 (G): N 109.660 109.660 107.583 2.077 RESID 213 (G): C 170.776 170.776 172.565 -1.789 RESID 213 (G): CA 45.483 45.483 45.708 -0.225 RESID 213 (G): H 8.331 8.331 8.306 0.025 RESID 214 (V): N 118.747 118.747 124.035 -5.288 RESID 214 (V): HA 4.034 4.034 4.279 -0.245 RESID 214 (V): C 172.551 172.551 174.304 -1.753 RESID 214 (V): CA 62.180 62.180 63.983 -1.802 RESID 214 (V): CB 33.058 33.058 33.306 -0.249 RESID 214 (V): H 7.622 7.622 8.298 -0.676 RESID 215 (Y): N 124.188 124.188 118.257 5.931 RESID 215 (Y): HA 4.841 4.841 4.907 -0.066 RESID 215 (Y): C 171.523 171.523 173.430 -1.907 RESID 215 (Y): CA 55.538 55.538 60.050 -4.511 RESID 215 (Y): CB 38.556 38.556 36.497 2.059 RESID 215 (Y): H 8.234 8.234 8.366 -0.132 RESID 216 (P): HA 4.396 4.396 4.097 0.299 RESID 216 (P): C 173.693 173.693 177.740 -4.047 RESID 216 (P): CA 63.337 63.337 65.751 -2.414 RESID 216 (P): CB 32.156 32.156 31.545 0.611 RESID 217 (L): N 121.790 121.790 115.646 6.144 RESID 217 (L): HA 4.269 4.269 4.301 -0.032 RESID 217 (L): C 175.250 175.250 176.692 -1.442 RESID 217 (L): CA 55.794 55.794 54.766 1.028 RESID 217 (L): CB 42.285 42.285 42.514 -0.229 RESID 217 (L): H 8.181 8.181 8.249 -0.068 RESID 218 (G): N 109.749 109.749 105.621 4.128 RESID 218 (G): C 171.426 171.426 174.668 -3.242 RESID 218 (G): CA 45.467 45.467 44.420 1.047 RESID 218 (G): H 8.430 8.430 7.190 1.240 RESID 219 (T): N 113.890 113.890 114.200 -0.310 RESID 219 (T): HA 4.129 4.129 4.459 -0.330 RESID 219 (T): C 171.502 171.502 173.704 -2.202 RESID 219 (T): CA 61.997 61.997 61.397 0.600 RESID 219 (T): CB 70.147 70.147 70.014 0.133 RESID 219 (T): H 7.926 7.926 8.273 -0.347 RESID 220 (V): N 124.217 124.217 123.120 1.097 RESID 220 (V): HA 4.345 4.345 4.986 -0.641 RESID 220 (V): C 171.356 171.356 174.965 -3.609 RESID 220 (V): CA 59.847 59.847 58.830 1.017 RESID 220 (V): CB 32.863 32.863 33.603 -0.740 RESID 220 (V): H 8.189 8.189 7.471 0.718 RESID 221 (P): HA 4.529 4.529 4.323 0.206 RESID 221 (P): CA 61.629 61.629 65.746 -4.117 RESID 221 (P): CB 31.107 31.107 30.407 0.700 RESID 222 (P): HA 4.401 4.401 4.288 0.113 RESID 222 (P): C 174.879 174.879 178.370 -3.491 RESID 222 (P): CA 63.236 63.236 64.198 -0.962 RESID 222 (P): CB 32.283 32.283 31.546 0.737 RESID 223 (G): N 108.858 108.858 107.845 1.013 RESID 223 (G): C 171.515 171.515 174.826 -3.311 RESID 223 (G): CA 45.372 45.372 45.584 -0.212 RESID 223 (G): H 8.399 8.399 7.540 0.859 RESID 224 (L): N 121.511 121.511 119.519 1.992 RESID 224 (L): HA 4.355 4.355 4.851 -0.496 RESID 224 (L): C 174.390 174.390 176.401 -2.011 RESID 224 (L): CA 55.296 55.296 54.850 0.446 RESID 224 (L): CB 42.614 42.614 42.527 0.087 RESID 224 (L): H 8.077 8.077 7.729 0.348 RESID 225 (D): N 121.091 121.091 117.752 3.339 RESID 225 (D): HA 4.604 4.604 4.468 0.136 RESID 225 (D): C 172.452 172.452 174.858 -2.406 RESID 225 (D): CA 54.462 54.462 55.578 -1.115 RESID 225 (D): CB 41.353 41.353 39.782 1.571 RESID 225 (D): H 8.411 8.411 8.908 -0.497 N HA C CA CB H RESID 53 (G): -5.842 ----- -3.192 -0.148 ----- -0.102 RESID 54 (F): 1.792 -0.151 -2.189 1.710 0.810 0.472 RESID 55 (P): ----- 0.079 -1.790 -0.446 0.596 ----- RESID 56 (T): 0.132 0.395 -1.767 -1.802 1.853 -0.184 RESID 57 (S): 1.842 0.101 -2.356 1.059 1.177 -0.156 RESID 58 (E): 0.838 -0.079 -2.372 1.351 3.313 0.190 RESID 59 (D): -2.054 -0.010 -2.428 0.520 0.939 0.436 RESID 60 (F): -2.191 0.526 -1.714 -1.397 1.222 0.397 RESID 61 (T): 6.198 0.278 -2.863 -2.282 2.058 -0.300 RESID 62 (P): ----- -0.145 -2.520 0.130 0.718 ----- RESID 63 (K): -0.537 -0.061 -3.554 -0.753 0.689 0.118 RESID 64 (E): -0.309 -0.170 -2.573 1.555 2.082 0.012 RESID 65 (G): 0.377 ----- -2.900 0.330 ----- 0.633 RESID 66 (S): 1.287 -0.127 -2.614 -0.267 0.658 -0.106 RESID 67 (P): ----- 0.043 -1.891 -0.294 0.351 ----- RESID 68 (Y): 2.937 0.608 -2.486 0.365 1.721 0.394 RESID 69 (E): -1.443 -0.040 -3.238 -0.248 -0.017 0.057 RESID 70 (A): 4.349 0.118 -3.280 -0.302 -0.031 -0.038 RESID 71 (P): ----- 0.136 -3.562 -1.431 -0.180 ----- RESID 72 (V): 4.378 0.055 -3.505 -1.030 1.546 -0.013 RESID 73 (Y): 6.429 -0.027 -3.340 -0.071 -0.018 0.458 RESID 74 (I): 4.142 -0.082 -3.269 -0.458 -0.062 -0.383 RESID 75 (P): ----- -0.145 -2.627 -0.673 0.218 ----- RESID 76 (E): 1.553 0.091 -2.998 -1.730 0.525 0.111 RESID 77 (D): 6.024 0.006 -2.338 -0.022 -0.213 -0.122 RESID 78 (I): 2.501 0.025 -3.065 -0.311 2.267 -0.186 RESID 79 (P): ----- -0.265 -2.810 0.622 -1.616 ----- RESID 80 (I): 7.497 -0.393 -3.318 1.059 2.904 0.096 RESID 81 (P): ----- -0.181 -4.415 0.676 0.304 ----- RESID 82 (A): -6.644 0.242 -3.471 -0.712 0.288 -0.026 RESID 83 (D): -3.650 -0.193 -4.814 -1.801 -0.506 -0.300 RESID 84 (F): -0.021 0.620 -4.278 -0.140 1.627 0.465 RESID 85 (E): -3.030 0.130 -2.440 -0.988 -0.269 0.718 RESID 86 (L): -1.660 0.726 -1.122 -0.792 -2.497 0.028 RESID 87 (R): -3.796 -0.227 -2.203 0.260 -0.994 -0.468 RESID 88 (E): -0.270 -0.294 -2.369 1.225 0.973 0.087 RESID 89 (S): 1.701 -0.639 ----- -2.466 0.181 0.407 RESID 90 (S): ----- ----- -2.294 1.526 0.242 0.640 RESID 91 (I): 10.635 ----- ----- -2.342 -1.971 0.648 RESID 92 (P): ----- 0.040 -1.530 -0.327 0.407 ----- RESID 93 (G): 0.556 ----- -1.998 0.551 ----- 0.084 RESID 94 (A): -0.204 -0.447 -2.121 2.058 -0.728 0.141 RESID 95 (G): 0.207 ----- -2.706 -0.291 ----- 0.104 RESID 96 (L): 1.160 -0.043 -1.664 0.004 1.553 1.296 RESID 97 (G): 0.484 ----- -3.009 -0.687 ----- 0.904 RESID 98 (V): 3.224 0.305 -3.688 2.559 0.511 0.663 RESID 99 (W): 1.592 -0.075 -2.357 -0.676 -0.275 0.743 RESID 100 (A): -1.087 0.052 0.414 2.378 0.112 0.345 RESID 101 (K): -3.223 0.189 -3.912 -0.416 0.285 0.419 RESID 102 (R): -0.027 0.063 -3.869 -0.217 -0.081 0.162 RESID 103 (K): -2.460 0.186 -1.156 0.648 1.270 -0.156 RESID 104 (M): 1.025 0.048 -3.372 -1.980 0.854 0.967 RESID 105 (E): 3.026 -0.079 -1.597 0.199 -2.039 0.324 RESID 106 (A): -2.800 -0.612 -2.224 0.129 -0.656 -0.273 RESID 107 (G): -0.151 ----- -2.112 -0.008 ----- 0.221 RESID 108 (E): 1.139 -0.337 -2.564 3.485 -0.285 0.183 RESID 109 (R): -0.085 0.469 -2.582 -0.388 1.293 0.046 RESID 110 (L): -2.988 0.194 -3.734 -0.020 2.674 0.052 RESID 111 (G): 0.680 ----- -3.337 -0.326 ----- 0.734 RESID 112 (P): ----- 0.373 ----- -0.370 3.757 ----- RESID 113 (C): -1.846 0.234 -2.809 -1.244 0.053 0.840 RESID 114 (V): 6.929 -0.056 ----- 1.497 -0.956 1.051 RESID 115 (V): -2.422 0.007 -1.749 -2.031 0.634 -0.541 RESID 116 (V): 8.334 -0.082 -2.223 1.158 -0.253 0.608 RESID 117 (P): ----- -0.359 -3.364 -0.491 -0.093 ----- RESID 118 (R): 2.761 -0.182 -2.462 0.142 0.647 0.454 RESID 119 (A): 4.675 0.118 -1.605 -0.486 1.622 -0.384 RESID 120 (A): 5.369 -0.221 -0.919 0.102 -0.274 0.171 RESID 121 (A): 2.940 -0.155 -0.165 0.702 -0.018 0.533 RESID 122 (K): 1.433 -0.009 -2.748 0.820 0.301 0.207 RESID 123 (E): 5.361 -0.170 -2.470 -0.409 0.717 -0.102 RESID 124 (T): 1.965 0.426 -2.145 0.993 1.459 0.205 RESID 125 (D): 1.156 -0.133 -2.330 -2.699 -1.864 0.745 RESID 126 (F): 6.616 -0.392 -0.684 1.124 -0.973 0.925 RESID 127 (G): 1.932 ----- -4.529 -0.209 ----- -0.739 RESID 128 (W): 0.646 0.220 -1.053 -1.161 0.978 -0.707 RESID 129 (E): 6.076 -0.165 -4.292 1.578 0.417 1.380 RESID 130 (Q): 2.549 -0.334 -3.588 -0.886 -2.441 -0.054 RESID 131 (I): 5.834 -0.237 -1.185 1.500 -0.580 -0.158 RESID 132 (L): 7.501 -0.385 -1.501 -0.823 -1.919 -0.092 RESID 133 (T): 0.033 -0.202 -3.644 -1.084 0.984 -0.681 RESID 134 (D): -0.208 0.071 -2.663 -1.884 0.376 0.147 RESID 135 (V): 1.042 0.203 -2.180 -0.842 1.988 -0.385 RESID 136 (E): 4.607 0.130 -3.895 -1.620 0.786 -0.063 RESID 137 (V): 3.008 0.059 -2.353 -0.779 0.661 0.213 RESID 138 (S): 2.274 -0.134 -1.915 -0.666 -0.179 0.527 RESID 139 (P): ----- 0.040 -1.125 0.992 0.054 ----- RESID 140 (Q): -3.054 -0.222 -2.238 1.447 -0.361 0.074 RESID 141 (E): 4.002 0.237 -1.114 -0.054 0.366 0.028 RESID 142 (G): 0.472 ----- -2.287 0.627 ----- -0.043 RESID 143 (C): 0.068 -0.083 -1.725 0.512 -0.637 -0.082 RESID 144 (I): 1.889 0.277 -1.738 -0.856 0.513 0.424 RESID 145 (T): 5.345 -0.170 -3.167 -0.726 -0.124 -0.035 RESID 146 (K): 3.981 0.019 -2.710 -0.350 0.772 -0.023 RESID 147 (I): 2.239 0.164 -1.549 -0.786 0.859 0.243 RESID 148 (S): 2.721 -0.257 -0.868 1.161 -2.045 -0.145 RESID 149 (E): 2.703 0.027 -1.927 -0.058 0.722 -0.112 RESID 150 (D): -1.888 0.124 -2.282 -0.599 0.046 -0.334 RESID 151 (L): 6.085 0.152 -1.327 0.805 -0.882 0.403 RESID 152 (G): 2.942 ----- -3.424 0.048 ----- -0.314 RESID 153 (S): -1.146 -0.182 -2.484 -1.306 0.211 -0.247 RESID 154 (E): 5.143 -0.408 -2.478 1.901 -1.826 0.341 RESID 155 (K): -0.170 -0.129 -1.669 1.188 3.159 -0.373 RESID 156 (F): -0.881 0.282 -4.443 -0.986 0.217 -0.182 RESID 157 (C): -3.040 0.292 -2.965 -1.287 0.897 -0.477 RESID 158 (V): 3.139 0.490 -3.218 -2.401 1.394 0.484 RESID 159 (D): 6.977 -0.054 -1.725 0.001 -0.604 -0.208 RESID 160 (A): 3.645 -0.274 -1.897 0.627 -0.282 0.560 RESID 161 (N): -1.855 -0.093 -2.885 0.788 2.175 -0.334 RESID 162 (Q): 2.487 0.107 -2.390 -1.405 0.329 0.254 RESID 163 (A): 2.173 -0.894 -0.678 2.639 -1.420 0.324 RESID 164 (G): -1.575 ----- -1.883 0.935 ----- -0.105 RESID 165 (A): 1.844 -0.113 -2.136 1.790 0.058 0.310 RESID 166 (G): 0.249 ----- -3.116 -0.216 ----- 0.388 RESID 167 (S): 0.083 -0.010 -3.027 -1.223 0.638 -0.324 RESID 168 (W): 1.921 -0.500 -4.590 0.059 -0.544 -0.189 RESID 169 (L): -2.737 -0.120 -2.706 0.444 1.061 -0.319 RESID 170 (K): -0.159 -0.021 -3.002 -0.517 -0.170 -0.232 RESID 171 (Y): 2.383 -0.334 -3.853 1.140 -0.136 0.254 RESID 172 (I): -3.308 -0.261 -0.459 1.771 1.050 -0.318 RESID 173 (R): 3.331 -0.253 ----- ----- ----- 1.190 RESID 174 (V): -1.566 0.425 -2.805 -2.080 0.449 -0.623 RESID 175 (A): -0.476 -0.142 -2.926 -0.910 0.531 0.224 RESID 176 (C): 0.981 0.084 -1.475 1.924 0.241 1.021 RESID 177 (S): -1.817 -0.078 -1.768 -0.807 -0.371 0.359 RESID 178 (C): ----- -0.435 ----- 0.164 -0.937 0.002 RESID 179 (D): -0.791 -0.102 ----- 0.726 0.218 -0.339 RESID 180 (D): -1.214 -0.041 -1.933 -0.227 1.516 -0.755 RESID 181 (Q): -1.812 -0.464 -1.971 0.271 -0.306 -0.331 RESID 182 (N): -3.706 -0.174 ----- 0.451 0.316 0.327 RESID 183 (L): 2.400 0.225 ----- -0.375 4.935 0.340 RESID 184 (T): -0.627 -0.556 -2.754 -0.069 -0.072 1.071 RESID 185 (M): -2.729 0.582 -1.430 0.136 -0.625 0.269 RESID 186 (C): -1.997 0.073 -3.886 -0.394 -0.493 0.953 RESID 187 (Q): -4.308 0.320 -1.648 -0.045 -0.146 -0.131 RESID 188 (I): -1.145 -0.203 -2.092 2.157 2.839 -0.273 RESID 189 (S): 0.217 -0.161 ----- 0.017 0.255 -0.011 RESID 190 (E): 3.017 0.050 -2.765 -0.649 -0.628 -0.143 RESID 191 (Q): -0.123 0.094 -3.062 0.050 1.338 0.135 RESID 192 (I): -2.502 0.523 -2.853 -0.790 1.459 0.070 RESID 193 (Y): -2.783 -0.001 -2.208 0.032 -0.753 0.421 RESID 194 (Y): -4.221 0.597 -2.051 -0.463 1.015 0.116 RESID 195 (K): -0.913 0.333 -2.085 0.505 0.402 1.146 RESID 196 (V): 2.683 0.207 -0.714 1.532 -0.656 1.285 RESID 197 (I): 0.622 0.452 -3.674 -1.260 1.420 -0.012 RESID 198 (K): 4.032 0.056 -5.372 0.574 0.790 0.003 RESID 199 (D): -1.500 0.207 -1.781 1.000 0.016 -0.226 RESID 200 (I): 2.519 -0.140 -1.401 1.048 -0.101 0.604 RESID 201 (E): -1.618 -0.101 -4.287 0.058 -0.236 -0.089 RESID 202 (P): ----- -0.607 -1.199 -0.631 -1.168 ----- RESID 203 (G): 0.474 ----- -1.456 0.020 ----- 0.194 RESID 204 (E): -0.068 0.100 -2.322 1.038 -0.505 0.135 RESID 205 (E): -0.709 -1.249 -1.235 1.108 -1.894 -0.915 RESID 206 (L): 3.238 -0.265 -2.935 3.038 -0.334 0.337 RESID 207 (L): 0.609 0.971 ----- -0.035 4.912 1.276 RESID 208 (V): 2.132 0.771 -0.766 -0.361 -0.007 0.491 RESID 209 (H): -0.988 -0.593 ----- 2.835 3.626 -0.705 RESID 210 (V): -0.417 -0.308 ----- 2.823 -2.090 -0.701 RESID 211 (K): -0.111 0.261 -3.535 -3.134 0.947 -0.403 RESID 212 (E): 7.993 -0.117 -2.501 0.824 1.103 0.241 RESID 213 (G): 2.077 ----- -1.789 -0.225 ----- 0.025 RESID 214 (V): -5.288 -0.245 -1.753 -1.802 -0.249 -0.676 RESID 215 (Y): 5.931 -0.066 -1.907 -4.511 2.059 -0.132 RESID 216 (P): ----- 0.299 -4.047 -2.414 0.611 ----- RESID 217 (L): 6.144 -0.032 -1.442 1.028 -0.229 -0.068 RESID 218 (G): 4.128 ----- -3.242 1.047 ----- 1.240 RESID 219 (T): -0.310 -0.330 -2.202 0.600 0.133 -0.347 RESID 220 (V): 1.097 -0.641 -3.609 1.017 -0.740 0.718 RESID 221 (P): ----- 0.206 ----- -4.117 0.700 ----- RESID 222 (P): ----- 0.113 -3.491 -0.962 0.737 ----- RESID 223 (G): 1.013 ----- -3.311 -0.212 ----- 0.859 RESID 224 (L): 1.992 -0.496 -2.011 0.446 0.087 0.348 RESID 225 (D): 3.339 0.136 -2.406 -1.115 1.571 -0.497 DATA CS_STAT_INFO N RMS: 3.283 ppm Count: 156 Average Difference: -1.094 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 188 Average Difference: -0.002 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 2.676 ppm Count: 160 Average Difference: 2.489 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 173 Average Difference: 0.042 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 157 Average Difference: -0.379 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 158 Average Difference: -0.144 +/- 0.474 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.774 -0.344 RESID 52 (S): C 172.144 172.144 175.139 -2.995 RESID 52 (S): CA 58.527 58.527 58.747 -0.220 RESID 52 (S): CB 63.946 63.946 65.279 -1.333 RESID 53 (G): N 110.774 110.774 110.265 0.509 RESID 53 (G): C 170.744 170.744 172.124 -1.380 RESID 53 (G): CA 45.110 45.110 45.109 0.001 RESID 53 (G): H 8.471 8.471 7.647 0.824 RESID 54 (F): N 120.775 120.775 119.918 0.857 RESID 54 (F): HA 4.640 4.640 4.883 -0.243 RESID 54 (F): C 171.437 171.437 174.152 -2.715 RESID 54 (F): CA 55.790 55.790 54.475 1.315 RESID 54 (F): CB 39.224 39.224 39.820 -0.596 RESID 54 (F): H 8.047 8.047 8.331 -0.284 RESID 55 (P): HA 4.479 4.479 4.626 -0.147 RESID 55 (P): C 174.390 174.390 176.423 -2.033 RESID 55 (P): CA 63.452 63.452 62.956 0.496 RESID 55 (P): CB 32.207 32.207 30.983 1.224 RESID 56 (T): N 113.925 113.925 123.423 -9.498 RESID 56 (T): HA 4.340 4.340 4.469 -0.129 RESID 56 (T): C 172.146 172.146 174.428 -2.282 RESID 56 (T): CA 61.752 61.752 61.687 0.065 RESID 56 (T): CB 70.179 70.179 69.312 0.867 RESID 56 (T): H 8.264 8.264 9.156 -0.892 RESID 57 (S): N 117.375 117.375 119.756 -2.381 RESID 57 (S): HA 4.438 4.438 4.070 0.368 RESID 57 (S): C 172.095 172.095 173.693 -1.598 RESID 57 (S): CA 58.676 58.676 59.770 -1.094 RESID 57 (S): CB 63.957 63.957 61.971 1.986 RESID 57 (S): H 8.323 8.323 8.846 -0.523 RESID 58 (E): N 122.504 122.504 121.029 1.475 RESID 58 (E): HA 4.233 4.233 4.516 -0.283 RESID 58 (E): C 173.336 173.336 175.134 -1.798 RESID 58 (E): CA 56.854 56.854 55.560 1.294 RESID 58 (E): CB 30.463 30.463 30.926 -0.463 RESID 58 (E): H 8.449 8.449 8.216 0.233 RESID 59 (D): N 120.563 120.563 124.667 -4.104 RESID 59 (D): HA 4.521 4.521 4.605 -0.084 RESID 59 (D): C 173.225 173.225 174.548 -1.323 RESID 59 (D): CA 54.406 54.406 54.487 -0.082 RESID 59 (D): CB 41.335 41.335 39.938 1.397 RESID 59 (D): H 8.167 8.167 8.451 -0.284 RESID 60 (F): N 120.793 120.793 121.459 -0.666 RESID 60 (F): HA 4.626 4.626 4.866 -0.240 RESID 60 (F): C 172.838 172.838 175.797 -2.959 RESID 60 (F): CA 57.735 57.735 57.255 0.479 RESID 60 (F): CB 39.727 39.727 41.878 -2.151 RESID 60 (F): H 8.088 8.088 7.852 0.236 RESID 61 (T): N 119.640 119.640 121.547 -1.907 RESID 61 (T): HA 4.491 4.491 4.776 -0.285 RESID 61 (T): C 169.676 169.676 172.597 -2.921 RESID 61 (T): CA 59.981 59.981 59.726 0.255 RESID 61 (T): CB 70.028 70.028 69.456 0.572 RESID 61 (T): H 8.018 8.018 8.326 -0.308 RESID 62 (P): HA 4.329 4.329 4.414 -0.085 RESID 62 (P): C 174.240 174.240 176.676 -2.436 RESID 62 (P): CA 63.183 63.183 63.235 -0.052 RESID 62 (P): CB 32.342 32.342 31.320 1.022 RESID 63 (K): N 122.264 122.264 124.906 -2.642 RESID 63 (K): HA 4.272 4.272 4.389 -0.117 RESID 63 (K): C 174.038 174.038 176.499 -2.461 RESID 63 (K): CA 56.222 56.222 56.052 0.170 RESID 63 (K): CB 33.296 33.296 32.590 0.706 RESID 63 (K): H 8.444 8.444 8.319 0.125 RESID 64 (E): N 122.351 122.351 120.393 1.958 RESID 64 (E): HA 4.258 4.258 4.234 0.024 RESID 64 (E): C 174.233 174.233 177.347 -3.114 RESID 64 (E): CA 56.873 56.873 55.819 1.054 RESID 64 (E): CB 30.414 30.414 30.097 0.317 RESID 64 (E): H 8.480 8.480 7.632 0.848 RESID 65 (G): N 110.469 110.469 108.103 2.366 RESID 65 (G): C 171.200 171.200 173.272 -2.072 RESID 65 (G): CA 45.165 45.165 44.762 0.403 RESID 65 (G): H 8.469 8.469 8.289 0.180 RESID 66 (S): N 116.744 116.744 117.614 -0.870 RESID 66 (S): HA 4.764 4.764 4.742 0.022 RESID 66 (S): C 170.460 170.460 173.201 -2.741 RESID 66 (S): CA 56.478 56.478 56.314 0.164 RESID 66 (S): CB 63.693 63.693 64.046 -0.353 RESID 66 (S): H 8.201 8.201 7.992 0.209 RESID 67 (P): HA 4.386 4.386 4.299 0.087 RESID 67 (P): C 173.857 173.857 176.770 -2.913 RESID 67 (P): CA 63.281 63.281 62.181 1.100 RESID 67 (P): CB 32.098 32.098 32.023 0.075 RESID 68 (Y): N 120.095 120.095 118.120 1.975 RESID 68 (Y): HA 4.492 4.492 4.236 0.256 RESID 68 (Y): C 172.715 172.715 177.552 -4.837 RESID 68 (Y): CA 58.093 58.093 60.787 -2.694 RESID 68 (Y): CB 39.015 39.015 38.944 0.071 RESID 68 (Y): H 8.082 8.082 8.380 -0.298 RESID 69 (E): N 123.930 123.930 114.556 9.374 RESID 69 (E): HA 4.215 4.215 3.784 0.431 RESID 69 (E): C 172.254 172.254 175.326 -3.072 RESID 69 (E): CA 55.675 55.675 58.181 -2.506 RESID 69 (E): CB 31.093 31.093 28.862 2.231 RESID 69 (E): H 7.923 7.923 8.574 -0.651 RESID 70 (A): N 127.077 127.077 120.525 6.552 RESID 70 (A): HA 4.451 4.451 4.714 -0.263 RESID 70 (A): C 172.765 172.765 174.580 -1.815 RESID 70 (A): CA 50.567 50.567 51.129 -0.562 RESID 70 (A): CB 18.263 18.263 19.802 -1.539 RESID 70 (A): H 8.181 8.181 8.095 0.086 RESID 71 (P): HA 4.359 4.359 4.308 0.051 RESID 71 (P): C 173.821 173.821 177.468 -3.647 RESID 71 (P): CA 62.961 62.961 64.890 -1.929 RESID 71 (P): CB 32.176 32.176 32.454 -0.278 RESID 72 (V): N 120.354 120.354 117.310 3.044 RESID 72 (V): HA 4.016 4.016 4.015 0.001 RESID 72 (V): C 172.842 172.842 176.750 -3.908 RESID 72 (V): CA 62.143 62.143 63.709 -1.566 RESID 72 (V): CB 33.027 33.027 31.937 1.090 RESID 72 (V): H 8.086 8.086 8.125 -0.039 RESID 73 (Y): N 125.130 125.130 119.531 5.599 RESID 73 (Y): HA 4.618 4.618 4.416 0.202 RESID 73 (Y): C 171.991 171.991 175.787 -3.796 RESID 73 (Y): CA 57.616 57.616 58.614 -0.998 RESID 73 (Y): CB 39.321 39.321 39.079 0.242 RESID 73 (Y): H 8.282 8.282 8.328 -0.046 RESID 74 (I): N 126.556 126.556 122.154 4.402 RESID 74 (I): HA 4.371 4.371 4.362 0.009 RESID 74 (I): C 171.383 171.383 175.335 -3.952 RESID 74 (I): CA 58.034 58.034 59.150 -1.116 RESID 74 (I): CB 38.997 38.997 38.746 0.251 RESID 74 (I): H 8.070 8.070 8.532 -0.462 RESID 75 (P): HA 4.200 4.200 4.508 -0.308 RESID 75 (P): C 174.350 174.350 175.806 -1.456 RESID 75 (P): CA 63.424 63.424 63.534 -0.110 RESID 75 (P): CB 32.296 32.296 31.685 0.611 RESID 76 (E): N 120.037 120.037 118.127 1.910 RESID 76 (E): HA 4.190 4.190 4.276 -0.086 RESID 76 (E): C 173.531 173.531 177.056 -3.525 RESID 76 (E): CA 57.027 57.027 57.545 -0.518 RESID 76 (E): CB 30.427 30.427 30.607 -0.180 RESID 76 (E): H 8.437 8.437 7.861 0.576 RESID 77 (D): N 120.575 120.575 119.693 0.882 RESID 77 (D): HA 4.588 4.588 4.513 0.075 RESID 77 (D): C 173.044 173.044 176.847 -3.803 RESID 77 (D): CA 54.336 54.336 55.719 -1.383 RESID 77 (D): CB 41.020 41.020 40.989 0.032 RESID 77 (D): H 8.335 8.335 8.268 0.067 RESID 78 (I): N 122.111 122.111 117.917 4.194 RESID 78 (I): HA 4.455 4.455 4.541 -0.086 RESID 78 (I): C 171.247 171.247 173.968 -2.721 RESID 78 (I): CA 58.394 58.394 57.888 0.506 RESID 78 (I): CB 39.184 39.184 37.948 1.236 RESID 78 (I): H 7.719 7.719 7.517 0.202 RESID 79 (P): HA 4.463 4.463 4.562 -0.099 RESID 79 (P): C 173.022 173.022 175.861 -2.839 RESID 79 (P): CA 62.999 62.999 63.046 -0.047 RESID 79 (P): CB 31.525 31.525 31.259 0.266 RESID 80 (I): N 123.157 123.157 120.920 2.237 RESID 80 (I): HA 4.274 4.274 4.771 -0.497 RESID 80 (I): C 170.580 170.580 173.575 -2.995 RESID 80 (I): CA 57.508 57.508 57.039 0.469 RESID 80 (I): CB 41.706 41.706 40.123 1.583 RESID 80 (I): H 8.064 8.064 7.835 0.230 RESID 81 (P): HA 4.302 4.302 4.537 -0.235 RESID 81 (P): C 173.267 173.267 177.524 -4.257 RESID 81 (P): CA 63.302 63.302 62.719 0.583 RESID 81 (P): CB 32.515 32.515 32.136 0.379 RESID 82 (A): N 120.041 120.041 125.799 -5.758 RESID 82 (A): HA 4.109 4.109 3.958 0.151 RESID 82 (A): C 174.993 174.993 177.971 -2.978 RESID 82 (A): CA 54.203 54.203 54.482 -0.279 RESID 82 (A): CB 18.889 18.889 18.772 0.117 RESID 82 (A): H 8.198 8.198 8.632 -0.434 RESID 83 (D): N 112.789 112.789 117.506 -4.717 RESID 83 (D): HA 4.058 4.058 4.070 -0.012 RESID 83 (D): C 170.378 170.378 175.431 -5.053 RESID 83 (D): CA 54.467 54.467 57.136 -2.669 RESID 83 (D): CB 40.043 40.043 40.187 -0.144 RESID 83 (D): H 7.979 7.979 8.474 -0.495 RESID 84 (F): N 116.398 116.398 113.929 2.469 RESID 84 (F): HA 5.321 5.321 4.628 0.693 RESID 84 (F): C 170.082 170.082 174.005 -3.923 RESID 84 (F): CA 55.924 55.924 56.373 -0.449 RESID 84 (F): CB 43.805 43.805 41.770 2.035 RESID 84 (F): H 7.815 7.815 7.117 0.698 RESID 85 (E): N 114.685 114.685 118.994 -4.309 RESID 85 (E): HA 4.749 4.749 4.592 0.157 RESID 85 (E): C 171.666 171.666 174.619 -2.953 RESID 85 (E): CA 54.438 54.438 54.976 -0.538 RESID 85 (E): CB 33.788 33.788 33.218 0.570 RESID 85 (E): H 8.975 8.975 8.203 0.772 RESID 86 (L): N 123.010 123.010 127.284 -4.274 RESID 86 (L): HA 5.643 5.643 4.609 1.034 RESID 86 (L): C 174.140 174.140 175.775 -1.635 RESID 86 (L): CA 53.490 53.490 54.435 -0.945 RESID 86 (L): CB 43.065 43.065 43.327 -0.262 RESID 86 (L): H 8.676 8.676 8.639 0.037 RESID 87 (R): N 119.397 119.397 123.254 -3.857 RESID 87 (R): HA 4.443 4.443 4.807 -0.364 RESID 87 (R): C 173.059 173.059 174.582 -1.523 RESID 87 (R): CA 55.249 55.249 54.562 0.687 RESID 87 (R): CB 32.472 32.472 32.166 0.306 RESID 87 (R): H 8.625 8.625 7.959 0.666 RESID 88 (E): N 124.841 124.841 123.736 1.105 RESID 88 (E): HA 4.040 4.040 4.532 -0.492 RESID 88 (E): C 173.449 173.449 175.578 -2.129 RESID 88 (E): CA 59.203 59.203 56.814 2.389 RESID 88 (E): CB 30.222 30.222 30.811 -0.590 RESID 88 (E): H 8.901 8.901 8.461 0.440 RESID 89 (S): N 120.127 120.127 118.099 2.028 RESID 89 (S): HA 3.839 3.839 4.794 -0.955 RESID 89 (S): CA 56.325 56.325 59.167 -2.842 RESID 89 (S): CB 63.971 63.971 65.871 -1.900 RESID 89 (S): H 9.243 9.243 8.867 0.376 RESID 90 (S): C 172.661 172.661 174.078 -1.417 RESID 90 (S): CA 60.661 60.661 57.908 2.753 RESID 90 (S): CB 64.349 64.349 64.166 0.183 RESID 90 (S): H 8.819 8.819 8.366 0.453 RESID 91 (I): N 128.603 128.603 117.422 11.181 RESID 91 (I): CA 56.852 56.852 60.028 -3.176 RESID 91 (I): CB 35.456 35.456 37.358 -1.902 RESID 91 (I): H 9.136 9.136 8.453 0.683 RESID 92 (P): HA 4.363 4.363 4.304 0.059 RESID 92 (P): C 175.824 175.824 177.123 -1.299 RESID 92 (P): CA 64.222 64.222 64.347 -0.125 RESID 92 (P): CB 31.742 31.742 31.365 0.377 RESID 93 (G): N 112.339 112.339 112.270 0.069 RESID 93 (G): C 172.267 172.267 174.158 -1.891 RESID 93 (G): CA 45.870 45.870 45.321 0.549 RESID 93 (G): H 8.867 8.867 8.695 0.172 RESID 94 (A): N 122.525 122.525 122.999 -0.474 RESID 94 (A): HA 4.183 4.183 4.734 -0.551 RESID 94 (A): C 174.910 174.910 177.074 -2.164 RESID 94 (A): CA 54.196 54.196 52.123 2.073 RESID 94 (A): CB 19.762 19.762 20.740 -0.978 RESID 94 (A): H 7.717 7.717 7.629 0.088 RESID 95 (G): N 105.191 105.191 106.341 -1.150 RESID 95 (G): C 170.989 170.989 173.330 -2.341 RESID 95 (G): CA 44.292 44.292 44.417 -0.125 RESID 95 (G): H 8.240 8.240 8.280 -0.040 RESID 96 (L): N 123.649 123.649 120.256 3.393 RESID 96 (L): HA 4.108 4.108 4.222 -0.114 RESID 96 (L): C 173.988 173.988 176.016 -2.028 RESID 96 (L): CA 55.745 55.745 55.880 -0.136 RESID 96 (L): CB 43.589 43.589 42.171 1.418 RESID 96 (L): H 8.738 8.738 7.806 0.932 RESID 97 (G): N 109.780 109.780 108.924 0.856 RESID 97 (G): C 169.167 169.167 172.432 -3.265 RESID 97 (G): CA 43.700 43.700 45.080 -1.380 RESID 97 (G): H 8.817 8.817 8.430 0.387 RESID 98 (V): N 118.981 118.981 114.422 4.559 RESID 98 (V): HA 4.758 4.758 4.891 -0.133 RESID 98 (V): C 171.337 171.337 174.211 -2.874 RESID 98 (V): CA 62.239 62.239 59.113 3.126 RESID 98 (V): CB 33.959 33.959 35.241 -1.282 RESID 98 (V): H 8.789 8.789 8.152 0.637 RESID 99 (W): N 127.030 127.030 125.501 1.529 RESID 99 (W): HA 5.021 5.021 5.194 -0.173 RESID 99 (W): C 173.710 173.710 176.248 -2.538 RESID 99 (W): CA 55.577 55.577 55.960 -0.383 RESID 99 (W): CB 30.688 30.688 28.792 1.896 RESID 99 (W): H 9.475 9.475 8.837 0.638 RESID 100 (A): N 124.398 124.398 127.519 -3.121 RESID 100 (A): HA 4.596 4.596 4.553 0.043 RESID 100 (A): C 177.712 177.712 177.655 0.057 RESID 100 (A): CA 53.541 53.541 52.786 0.755 RESID 100 (A): CB 19.977 19.977 19.262 0.715 RESID 100 (A): H 8.891 8.891 8.621 0.270 RESID 101 (K): N 120.235 120.235 124.454 -4.219 RESID 101 (K): HA 4.503 4.503 4.271 0.232 RESID 101 (K): C 172.284 172.284 175.299 -3.015 RESID 101 (K): CA 56.091 56.091 56.089 0.002 RESID 101 (K): CB 32.425 32.425 32.649 -0.224 RESID 101 (K): H 8.691 8.691 8.314 0.377 RESID 102 (R): N 116.561 116.561 116.397 0.164 RESID 102 (R): HA 4.602 4.602 4.487 0.115 RESID 102 (R): C 169.909 169.909 173.497 -3.588 RESID 102 (R): CA 53.700 53.700 54.623 -0.923 RESID 102 (R): CB 32.645 32.645 31.694 0.951 RESID 102 (R): H 7.701 7.701 7.476 0.225 RESID 103 (K): N 118.794 118.794 121.198 -2.404 RESID 103 (K): HA 4.626 4.626 4.518 0.108 RESID 103 (K): C 174.856 174.856 175.929 -1.073 RESID 103 (K): CA 56.208 56.208 55.280 0.928 RESID 103 (K): CB 33.104 33.104 32.600 0.504 RESID 103 (K): H 8.233 8.233 8.386 -0.153 RESID 104 (M): N 126.735 126.735 125.578 1.157 RESID 104 (M): HA 4.761 4.761 4.909 -0.148 RESID 104 (M): C 172.149 172.149 175.730 -3.581 RESID 104 (M): CA 53.856 53.856 55.950 -2.094 RESID 104 (M): CB 35.235 35.235 34.419 0.816 RESID 104 (M): H 9.428 9.428 8.820 0.608 RESID 105 (E): N 122.936 122.936 119.623 3.313 RESID 105 (E): HA 4.487 4.487 4.720 -0.233 RESID 105 (E): C 173.409 173.409 175.418 -2.009 RESID 105 (E): CA 54.831 54.831 54.664 0.167 RESID 105 (E): CB 32.214 32.214 34.437 -2.223 RESID 105 (E): H 9.056 9.056 8.629 0.427 RESID 106 (A): N 122.378 122.378 125.732 -3.354 RESID 106 (A): HA 3.587 3.587 4.052 -0.465 RESID 106 (A): C 175.534 175.534 178.003 -2.469 RESID 106 (A): CA 53.751 53.751 53.479 0.272 RESID 106 (A): CB 17.499 17.499 17.838 -0.339 RESID 106 (A): H 8.491 8.491 8.738 -0.247 RESID 107 (G): N 111.815 111.815 113.949 -2.134 RESID 107 (G): C 172.387 172.387 173.876 -1.489 RESID 107 (G): CA 44.818 44.818 44.651 0.167 RESID 107 (G): H 8.969 8.969 8.840 0.129 RESID 108 (E): N 121.862 121.862 119.279 2.583 RESID 108 (E): HA 4.209 4.209 4.477 -0.268 RESID 108 (E): C 172.323 172.323 174.756 -2.433 RESID 108 (E): CA 59.041 59.041 55.162 3.879 RESID 108 (E): CB 30.801 30.801 30.877 -0.076 RESID 108 (E): H 7.978 7.978 7.889 0.089 RESID 109 (R): N 120.380 120.380 120.215 0.165 RESID 109 (R): HA 5.452 5.452 5.216 0.236 RESID 109 (R): C 172.971 172.971 175.187 -2.216 RESID 109 (R): CA 54.884 54.884 54.728 0.156 RESID 109 (R): CB 34.180 34.180 32.683 1.497 RESID 109 (R): H 8.607 8.607 8.584 0.023 RESID 110 (L): N 122.879 122.879 124.044 -1.165 RESID 110 (L): HA 5.020 5.020 4.941 0.079 RESID 110 (L): C 172.972 172.972 175.593 -2.621 RESID 110 (L): CA 53.961 53.961 53.275 0.686 RESID 110 (L): CB 45.416 45.416 45.979 -0.563 RESID 110 (L): H 9.389 9.389 9.157 0.232 RESID 111 (G): N 108.477 108.477 106.754 1.723 RESID 111 (G): C 168.520 168.520 171.444 -2.924 RESID 111 (G): CA 43.599 43.599 44.984 -1.385 RESID 111 (G): H 8.877 8.877 8.385 0.492 RESID 112 (P): HA 3.858 3.858 4.579 -0.721 RESID 112 (P): CA 62.473 62.473 61.792 0.681 RESID 112 (P): CB 35.305 35.305 32.711 2.594 RESID 113 (C): N 118.717 118.717 122.030 -3.313 RESID 113 (C): HA 4.290 4.290 4.162 0.128 RESID 113 (C): C 171.349 171.349 175.567 -4.218 RESID 113 (C): CA 58.331 58.331 60.297 -1.966 RESID 113 (C): CB 28.656 28.656 28.988 -0.332 RESID 113 (C): H 8.701 8.701 7.772 0.929 RESID 114 (V): N 122.343 122.343 114.467 7.876 RESID 114 (V): HA 4.142 4.142 4.250 -0.107 RESID 114 (V): CA 62.188 62.188 60.985 1.203 RESID 114 (V): CB 32.921 32.921 30.225 2.696 RESID 114 (V): H 8.237 8.237 7.882 0.355 RESID 115 (V): N 123.058 123.058 123.079 -0.021 RESID 115 (V): HA 4.139 4.139 4.079 0.060 RESID 115 (V): C 172.743 172.743 175.553 -2.810 RESID 115 (V): CA 61.879 61.879 61.102 0.777 RESID 115 (V): CB 33.370 33.370 30.548 2.822 RESID 115 (V): H 8.049 8.049 7.516 0.533 RESID 116 (V): N 124.810 124.810 124.869 -0.059 RESID 116 (V): HA 4.390 4.390 3.897 0.493 RESID 116 (V): C 171.398 171.398 173.699 -2.301 RESID 116 (V): CA 59.689 59.689 62.226 -2.537 RESID 116 (V): CB 33.203 33.203 31.572 1.631 RESID 116 (V): H 8.253 8.253 7.864 0.389 RESID 117 (P): HA 4.354 4.354 4.617 -0.263 RESID 117 (P): C 173.835 173.835 176.735 -2.900 RESID 117 (P): CA 62.992 62.992 62.437 0.555 RESID 117 (P): CB 32.213 32.213 32.524 -0.311 RESID 118 (R): N 121.257 121.257 120.956 0.301 RESID 118 (R): HA 4.225 4.225 4.215 0.010 RESID 118 (R): C 173.724 173.724 176.595 -2.871 RESID 118 (R): CA 56.202 56.202 57.367 -1.165 RESID 118 (R): CB 31.270 31.270 30.291 0.979 RESID 118 (R): H 8.287 8.287 8.622 -0.335 RESID 119 (A): N 124.909 124.909 121.961 2.948 RESID 119 (A): HA 4.240 4.240 4.446 -0.206 RESID 119 (A): C 174.636 174.636 176.090 -1.454 RESID 119 (A): CA 52.548 52.548 51.823 0.725 RESID 119 (A): CB 19.435 19.435 19.387 0.048 RESID 119 (A): H 8.344 8.344 8.012 0.332 RESID 120 (A): N 123.145 123.145 124.935 -1.790 RESID 120 (A): HA 4.237 4.237 5.388 -1.151 RESID 120 (A): C 174.814 174.814 176.119 -1.305 RESID 120 (A): CA 52.503 52.503 50.837 1.666 RESID 120 (A): CB 19.607 19.607 20.999 -1.392 RESID 120 (A): H 8.144 8.144 8.190 -0.046 RESID 121 (A): N 122.898 122.898 119.832 3.066 RESID 121 (A): HA 4.276 4.276 4.497 -0.221 RESID 121 (A): C 174.877 174.877 177.456 -2.579 RESID 121 (A): CA 52.526 52.526 52.761 -0.235 RESID 121 (A): CB 19.652 19.652 20.036 -0.384 RESID 121 (A): H 8.175 8.175 8.305 -0.130 RESID 122 (K): N 120.199 120.199 118.129 2.070 RESID 122 (K): HA 4.288 4.288 4.630 -0.342 RESID 122 (K): C 174.079 174.079 177.767 -3.688 RESID 122 (K): CA 56.340 56.340 54.373 1.967 RESID 122 (K): CB 33.465 33.465 33.334 0.131 RESID 122 (K): H 8.270 8.270 7.515 0.755 RESID 123 (E): N 121.574 121.574 120.023 1.551 RESID 123 (E): HA 4.149 4.149 4.197 -0.048 RESID 123 (E): C 174.001 174.001 177.776 -3.775 RESID 123 (E): CA 57.163 57.163 58.717 -1.554 RESID 123 (E): CB 30.195 30.195 30.425 -0.230 RESID 123 (E): H 8.510 8.510 8.840 -0.330 RESID 124 (T): N 112.720 112.720 110.743 1.977 RESID 124 (T): HA 4.237 4.237 4.506 -0.269 RESID 124 (T): C 171.486 171.486 174.256 -2.770 RESID 124 (T): CA 61.710 61.710 62.817 -1.107 RESID 124 (T): CB 69.961 69.961 69.176 0.785 RESID 124 (T): H 7.874 7.874 7.894 -0.019 RESID 125 (D): N 122.220 122.220 120.595 1.625 RESID 125 (D): HA 4.531 4.531 4.425 0.106 RESID 125 (D): C 173.272 173.272 176.206 -2.934 RESID 125 (D): CA 54.486 54.486 57.556 -3.070 RESID 125 (D): CB 41.310 41.310 41.134 0.176 RESID 125 (D): H 8.138 8.138 8.431 -0.293 RESID 126 (F): N 120.262 120.262 109.409 10.853 RESID 126 (F): HA 4.494 4.494 4.686 -0.192 RESID 126 (F): C 173.581 173.581 173.778 -0.197 RESID 126 (F): CA 58.198 58.198 57.649 0.549 RESID 126 (F): CB 39.511 39.511 40.182 -0.671 RESID 126 (F): H 8.129 8.129 7.355 0.774 RESID 127 (G): N 110.244 110.244 107.040 3.204 RESID 127 (G): C 171.544 171.544 175.171 -3.627 RESID 127 (G): CA 45.653 45.653 46.104 -0.451 RESID 127 (G): H 8.274 8.274 9.758 -1.484 RESID 128 (W): N 120.677 120.677 121.740 -1.063 RESID 128 (W): HA 4.583 4.583 4.455 0.128 RESID 128 (W): C 173.767 173.767 175.057 -1.290 RESID 128 (W): CA 57.759 57.759 60.230 -2.470 RESID 128 (W): CB 29.746 29.746 28.727 1.019 RESID 128 (W): H 7.854 7.854 9.000 -1.146 RESID 129 (E): N 121.560 121.560 115.087 6.473 RESID 129 (E): HA 4.104 4.104 4.232 -0.128 RESID 129 (E): C 173.635 173.635 176.738 -3.103 RESID 129 (E): CA 57.240 57.240 55.856 1.384 RESID 129 (E): CB 30.324 30.324 29.388 0.936 RESID 129 (E): H 8.399 8.399 7.113 1.286 RESID 130 (Q): N 120.507 120.507 117.385 3.122 RESID 130 (Q): HA 4.217 4.217 4.339 -0.122 RESID 130 (Q): C 173.104 173.104 176.441 -3.337 RESID 130 (Q): CA 56.195 56.195 56.312 -0.117 RESID 130 (Q): CB 29.658 29.658 31.001 -1.343 RESID 130 (Q): H 8.117 8.117 7.461 0.656 RESID 131 (I): N 121.917 121.917 115.470 6.447 RESID 131 (I): HA 4.127 4.127 4.562 -0.435 RESID 131 (I): C 173.479 173.479 174.046 -0.567 RESID 131 (I): CA 61.418 61.418 59.530 1.888 RESID 131 (I): CB 38.753 38.753 39.694 -0.942 RESID 131 (I): H 8.043 8.043 8.623 -0.580 RESID 132 (L): N 125.652 125.652 118.045 7.607 RESID 132 (L): HA 4.435 4.435 4.592 -0.157 RESID 132 (L): C 174.619 174.619 175.002 -0.383 RESID 132 (L): CA 55.161 55.161 54.732 0.429 RESID 132 (L): CB 42.404 42.404 44.361 -1.957 RESID 132 (L): H 8.266 8.266 7.932 0.334 RESID 133 (T): N 114.237 114.237 112.552 1.685 RESID 133 (T): HA 4.231 4.231 4.321 -0.090 RESID 133 (T): C 171.483 171.483 174.921 -3.438 RESID 133 (T): CA 61.850 61.850 62.231 -0.381 RESID 133 (T): CB 70.011 70.011 69.051 0.960 RESID 133 (T): H 8.031 8.031 8.271 -0.240 RESID 134 (D): N 122.360 122.360 122.406 -0.046 RESID 134 (D): HA 4.616 4.616 4.448 0.168 RESID 134 (D): C 173.418 173.418 176.377 -2.959 RESID 134 (D): CA 54.601 54.601 56.355 -1.754 RESID 134 (D): CB 41.288 41.288 41.211 0.077 RESID 134 (D): H 8.288 8.288 8.128 0.160 RESID 135 (V): N 119.071 119.071 119.091 -0.020 RESID 135 (V): HA 4.105 4.105 3.691 0.414 RESID 135 (V): C 173.372 173.372 174.921 -1.549 RESID 135 (V): CA 62.340 62.340 63.474 -1.134 RESID 135 (V): CB 33.053 33.053 30.558 2.495 RESID 135 (V): H 7.934 7.934 7.856 0.078 RESID 136 (E): N 124.266 124.266 120.256 4.010 RESID 136 (E): HA 4.293 4.293 4.460 -0.167 RESID 136 (E): C 173.594 173.594 176.002 -2.408 RESID 136 (E): CA 56.651 56.651 55.375 1.276 RESID 136 (E): CB 30.613 30.613 30.686 -0.073 RESID 136 (E): H 8.385 8.385 7.712 0.673 RESID 137 (V): N 121.477 121.477 112.768 8.709 RESID 137 (V): HA 4.126 4.126 4.218 -0.092 RESID 137 (V): C 173.356 173.356 176.060 -2.704 RESID 137 (V): CA 62.187 62.187 62.651 -0.465 RESID 137 (V): CB 33.140 33.140 31.824 1.316 RESID 137 (V): H 8.139 8.139 8.124 0.015 RESID 138 (S): N 120.905 120.905 118.948 1.957 RESID 138 (S): HA 4.342 4.342 4.563 -0.221 RESID 138 (S): C 170.251 170.251 172.693 -2.442 RESID 138 (S): CA 56.286 56.286 57.104 -0.818 RESID 138 (S): CB 63.474 63.474 63.587 -0.113 RESID 138 (S): H 8.429 8.429 7.848 0.581 RESID 139 (P): HA 4.410 4.410 4.427 -0.017 RESID 139 (P): C 174.425 174.425 175.776 -1.351 RESID 139 (P): CA 63.588 63.588 63.093 0.495 RESID 139 (P): CB 32.235 32.235 32.169 0.066 RESID 140 (Q): N 120.148 120.148 124.121 -3.973 RESID 140 (Q): HA 4.269 4.269 4.591 -0.322 RESID 140 (Q): C 173.522 173.522 174.790 -1.268 RESID 140 (Q): CA 56.195 56.195 54.557 1.638 RESID 140 (Q): CB 29.695 29.695 31.161 -1.466 RESID 140 (Q): H 8.407 8.407 8.298 0.109 RESID 141 (E): N 121.906 121.906 116.518 5.388 RESID 141 (E): HA 4.255 4.255 3.964 0.291 RESID 141 (E): C 174.411 174.411 175.661 -1.250 RESID 141 (E): CA 57.066 57.066 57.750 -0.684 RESID 141 (E): CB 30.239 30.239 28.441 1.798 RESID 141 (E): H 8.372 8.372 8.457 -0.085 RESID 142 (G): N 109.893 109.893 110.452 -0.559 RESID 142 (G): C 171.415 171.415 174.320 -2.905 RESID 142 (G): CA 45.483 45.483 44.644 0.839 RESID 142 (G): H 8.439 8.439 8.449 -0.010 RESID 143 (C): N 118.750 118.750 121.455 -2.705 RESID 143 (C): HA 4.523 4.523 4.332 0.191 RESID 143 (C): C 172.064 172.064 175.008 -2.944 RESID 143 (C): CA 58.616 58.616 60.342 -1.726 RESID 143 (C): CB 28.303 28.303 28.741 -0.438 RESID 143 (C): H 8.129 8.129 7.832 0.297 RESID 144 (I): N 123.351 123.351 122.579 0.772 RESID 144 (I): HA 4.242 4.242 4.305 -0.063 RESID 144 (I): C 173.736 173.736 176.457 -2.721 RESID 144 (I): CA 61.464 61.464 60.825 0.639 RESID 144 (I): CB 38.870 38.870 37.575 1.295 RESID 144 (I): H 8.283 8.283 8.456 -0.173 RESID 145 (T): N 119.093 119.093 123.883 -4.790 RESID 145 (T): HA 4.311 4.311 4.315 -0.004 RESID 145 (T): C 171.494 171.494 174.218 -2.724 RESID 145 (T): CA 62.220 62.220 63.486 -1.266 RESID 145 (T): CB 69.808 69.808 67.490 2.318 RESID 145 (T): H 8.223 8.223 8.626 -0.403 RESID 146 (K): N 124.629 124.629 123.876 0.753 RESID 146 (K): HA 4.374 4.374 4.523 -0.149 RESID 146 (K): C 173.611 173.611 176.832 -3.221 RESID 146 (K): CA 56.308 56.308 56.590 -0.282 RESID 146 (K): CB 33.454 33.454 33.875 -0.421 RESID 146 (K): H 8.297 8.297 8.267 0.030 RESID 147 (I): N 122.693 122.693 120.389 2.304 RESID 147 (I): HA 4.176 4.176 4.024 0.152 RESID 147 (I): C 173.623 173.623 175.912 -2.289 RESID 147 (I): CA 61.363 61.363 62.148 -0.785 RESID 147 (I): CB 38.938 38.938 37.945 0.993 RESID 147 (I): H 8.246 8.246 8.058 0.188 RESID 148 (S): N 119.456 119.456 119.941 -0.485 RESID 148 (S): HA 4.436 4.436 4.610 -0.174 RESID 148 (S): C 171.932 171.932 174.405 -2.473 RESID 148 (S): CA 58.526 58.526 57.790 0.736 RESID 148 (S): CB 64.030 64.030 64.328 -0.298 RESID 148 (S): H 8.302 8.302 8.354 -0.052 RESID 149 (E): N 123.074 123.074 120.833 2.241 RESID 149 (E): HA 4.266 4.266 4.374 -0.108 RESID 149 (E): C 173.430 173.430 176.616 -3.186 RESID 149 (E): CA 56.990 56.990 56.123 0.867 RESID 149 (E): CB 30.644 30.644 30.123 0.520 RESID 149 (E): H 8.458 8.458 8.433 0.025 RESID 150 (D): N 120.974 120.974 119.820 1.154 RESID 150 (D): HA 4.594 4.594 4.565 0.029 RESID 150 (D): C 173.710 173.710 176.504 -2.794 RESID 150 (D): CA 54.358 54.358 55.386 -1.028 RESID 150 (D): CB 41.292 41.292 41.053 0.239 RESID 150 (D): H 8.335 8.335 8.529 -0.194 RESID 151 (L): N 123.113 123.113 120.190 2.923 RESID 151 (L): HA 4.282 4.282 4.413 -0.131 RESID 151 (L): C 175.545 175.545 177.715 -2.170 RESID 151 (L): CA 55.707 55.707 55.418 0.289 RESID 151 (L): CB 42.160 42.160 42.990 -0.830 RESID 151 (L): H 8.232 8.232 7.923 0.309 RESID 152 (G): N 109.218 109.218 106.946 2.272 RESID 152 (G): C 171.965 171.965 173.598 -1.633 RESID 152 (G): CA 45.758 45.758 45.499 0.259 RESID 152 (G): H 8.459 8.459 8.597 -0.138 RESID 153 (S): N 115.453 115.453 114.813 0.640 RESID 153 (S): HA 4.400 4.400 4.786 -0.386 RESID 153 (S): C 172.166 172.166 174.247 -2.081 RESID 153 (S): CA 58.773 58.773 58.361 0.412 RESID 153 (S): CB 64.029 64.029 64.937 -0.908 RESID 153 (S): H 8.101 8.101 8.056 0.045 RESID 154 (E): N 122.670 122.670 120.559 2.111 RESID 154 (E): HA 4.238 4.238 4.482 -0.244 RESID 154 (E): C 173.872 173.872 175.376 -1.504 RESID 154 (E): CA 57.202 57.202 57.072 0.130 RESID 154 (E): CB 30.209 30.209 31.313 -1.104 RESID 154 (E): H 8.544 8.544 8.680 -0.136 RESID 155 (K): N 121.098 121.098 121.318 -0.220 RESID 155 (K): HA 4.217 4.217 4.412 -0.195 RESID 155 (K): C 173.533 173.533 174.242 -0.709 RESID 155 (K): CA 56.645 56.645 55.171 1.474 RESID 155 (K): CB 33.184 33.184 30.812 2.372 RESID 155 (K): H 8.129 8.129 8.081 0.048 RESID 156 (F): N 120.374 120.374 120.306 0.068 RESID 156 (F): HA 4.639 4.639 4.671 -0.032 RESID 156 (F): C 172.778 172.778 175.598 -2.820 RESID 156 (F): CA 57.750 57.750 56.709 1.040 RESID 156 (F): CB 39.923 39.923 42.686 -2.763 RESID 156 (F): H 8.115 8.115 8.120 -0.005 RESID 157 (C): N 121.137 121.137 122.966 -1.829 RESID 157 (C): HA 4.517 4.517 4.640 -0.123 RESID 157 (C): C 171.695 171.695 174.588 -2.893 RESID 157 (C): CA 58.322 58.322 57.312 1.010 RESID 157 (C): CB 28.452 28.452 26.668 1.784 RESID 157 (C): H 8.217 8.217 8.629 -0.412 RESID 158 (V): N 122.426 122.426 125.993 -3.567 RESID 158 (V): HA 4.066 4.066 3.874 0.192 RESID 158 (V): C 173.053 173.053 176.495 -3.442 RESID 158 (V): CA 62.512 62.512 64.650 -2.138 RESID 158 (V): CB 33.068 33.068 32.034 1.034 RESID 158 (V): H 8.245 8.245 8.417 -0.172 RESID 159 (D): N 123.630 123.630 116.438 7.192 RESID 159 (D): HA 4.585 4.585 4.621 -0.036 RESID 159 (D): C 173.728 173.728 175.346 -1.618 RESID 159 (D): CA 54.344 54.344 54.163 0.181 RESID 159 (D): CB 41.618 41.618 43.515 -1.897 RESID 159 (D): H 8.302 8.302 8.001 0.301 RESID 160 (A): N 125.219 125.219 120.456 4.763 RESID 160 (A): HA 4.213 4.213 4.429 -0.216 RESID 160 (A): C 175.395 175.395 177.144 -1.749 RESID 160 (A): CA 53.357 53.357 53.300 0.057 RESID 160 (A): CB 19.170 19.170 19.874 -0.704 RESID 160 (A): H 8.337 8.337 8.707 -0.370 RESID 161 (N): N 116.445 116.445 120.891 -4.446 RESID 161 (N): HA 4.653 4.653 5.426 -0.773 RESID 161 (N): C 173.038 173.038 174.975 -1.937 RESID 161 (N): CA 53.804 53.804 52.813 0.991 RESID 161 (N): CB 38.993 38.993 38.555 0.438 RESID 161 (N): H 8.413 8.413 8.977 -0.564 RESID 162 (Q): N 119.852 119.852 118.877 0.975 RESID 162 (Q): HA 4.283 4.283 4.547 -0.264 RESID 162 (Q): C 173.449 173.449 175.229 -1.780 RESID 162 (Q): CA 56.338 56.338 57.232 -0.894 RESID 162 (Q): CB 29.469 29.469 30.258 -0.789 RESID 162 (Q): H 8.093 8.093 7.861 0.232 RESID 163 (A): N 124.311 124.311 121.252 3.059 RESID 163 (A): HA 4.294 4.294 4.535 -0.241 RESID 163 (A): C 175.716 175.716 176.821 -1.105 RESID 163 (A): CA 53.327 53.327 52.047 1.280 RESID 163 (A): CB 19.322 19.322 20.433 -1.111 RESID 163 (A): H 8.287 8.287 7.604 0.683 RESID 164 (G): N 107.761 107.761 110.478 -2.717 RESID 164 (G): C 171.927 171.927 174.886 -2.959 RESID 164 (G): CA 45.689 45.689 45.770 -0.081 RESID 164 (G): H 8.357 8.357 8.923 -0.566 RESID 165 (A): N 123.681 123.681 126.809 -3.128 RESID 165 (A): HA 4.290 4.290 4.220 0.070 RESID 165 (A): C 175.624 175.624 177.334 -1.710 RESID 165 (A): CA 53.518 53.518 51.094 2.424 RESID 165 (A): CB 19.295 19.295 17.579 1.716 RESID 165 (A): H 8.203 8.203 8.357 -0.154 RESID 166 (G): N 106.409 106.409 109.435 -3.026 RESID 166 (G): C 172.334 172.334 174.941 -2.607 RESID 166 (G): CA 45.586 45.586 46.261 -0.675 RESID 166 (G): H 8.459 8.459 8.596 -0.137 RESID 167 (S): N 116.445 116.445 114.293 2.152 RESID 167 (S): HA 4.280 4.280 4.455 -0.175 RESID 167 (S): C 172.937 172.937 175.643 -2.706 RESID 167 (S): CA 60.394 60.394 60.292 0.102 RESID 167 (S): CB 63.792 63.792 63.944 -0.152 RESID 167 (S): H 8.067 8.067 8.371 -0.304 RESID 168 (W): N 121.206 121.206 119.658 1.548 RESID 168 (W): HA 4.290 4.290 4.752 -0.462 RESID 168 (W): C 173.360 173.360 177.354 -3.994 RESID 168 (W): CA 58.193 58.193 57.325 0.868 RESID 168 (W): CB 27.867 27.867 28.500 -0.633 RESID 168 (W): H 8.188 8.188 8.562 -0.373 RESID 169 (L): N 119.610 119.610 119.999 -0.389 RESID 169 (L): HA 3.184 3.184 3.226 -0.042 RESID 169 (L): C 176.140 176.140 178.021 -1.881 RESID 169 (L): CA 57.390 57.390 56.451 0.939 RESID 169 (L): CB 41.436 41.436 40.428 1.008 RESID 169 (L): H 6.611 6.611 7.385 -0.774 RESID 170 (K): N 116.702 116.702 115.857 0.845 RESID 170 (K): HA 3.988 3.988 4.142 -0.154 RESID 170 (K): C 173.714 173.714 177.304 -3.590 RESID 170 (K): CA 57.649 57.649 57.744 -0.095 RESID 170 (K): CB 31.578 31.578 31.206 0.372 RESID 170 (K): H 7.538 7.538 7.829 -0.291 RESID 171 (Y): N 118.331 118.331 117.142 1.189 RESID 171 (Y): HA 4.151 4.151 4.376 -0.225 RESID 171 (Y): C 171.181 171.181 176.071 -4.890 RESID 171 (Y): CA 59.410 59.410 59.451 -0.041 RESID 171 (Y): CB 38.753 38.753 39.205 -0.452 RESID 171 (Y): H 7.541 7.541 7.462 0.079 RESID 172 (I): N 117.899 117.899 119.949 -2.050 RESID 172 (I): HA 3.853 3.853 4.117 -0.264 RESID 172 (I): C 174.361 174.361 175.047 -0.686 RESID 172 (I): CA 63.362 63.362 62.158 1.204 RESID 172 (I): CB 37.455 37.455 36.946 0.509 RESID 172 (I): H 6.845 6.845 7.158 -0.313 RESID 173 (R): N 130.233 130.233 125.512 4.721 RESID 173 (R): HA 4.298 4.298 4.683 -0.385 RESID 173 (R): H 9.231 9.231 7.736 1.495 RESID 174 (V): N 118.466 118.466 121.260 -2.794 RESID 174 (V): HA 4.353 4.353 4.022 0.331 RESID 174 (V): C 173.392 173.392 175.958 -2.566 RESID 174 (V): CA 60.996 60.996 62.348 -1.352 RESID 174 (V): CB 32.766 32.766 32.332 0.434 RESID 174 (V): H 7.786 7.786 8.324 -0.538 RESID 175 (A): N 127.025 127.025 127.115 -0.090 RESID 175 (A): HA 4.157 4.157 4.272 -0.115 RESID 175 (A): C 174.953 174.953 178.051 -3.098 RESID 175 (A): CA 51.798 51.798 52.298 -0.500 RESID 175 (A): CB 20.074 20.074 20.125 -0.051 RESID 175 (A): H 8.472 8.472 8.405 0.067 RESID 176 (C): N 119.623 119.623 117.536 2.087 RESID 176 (C): HA 4.415 4.415 4.503 -0.088 RESID 176 (C): C 172.459 172.459 174.870 -2.411 RESID 176 (C): CA 60.590 60.590 58.757 1.833 RESID 176 (C): CB 28.088 28.088 27.831 0.257 RESID 176 (C): H 9.365 9.365 8.469 0.896 RESID 177 (S): N 113.602 113.602 115.226 -1.624 RESID 177 (S): HA 4.589 4.589 4.609 -0.020 RESID 177 (S): C 171.947 171.947 174.264 -2.317 RESID 177 (S): CA 56.587 56.587 56.139 0.448 RESID 177 (S): CB 65.483 65.483 64.625 0.858 RESID 177 (S): H 8.067 8.067 7.585 0.482 RESID 178 (C): HA 3.963 3.963 4.531 -0.568 RESID 178 (C): CA 60.671 60.671 58.356 2.315 RESID 178 (C): CB 27.058 27.058 27.545 -0.487 RESID 178 (C): H 8.728 8.728 8.756 -0.028 RESID 179 (D): N 120.127 120.127 120.327 -0.200 RESID 179 (D): HA 4.386 4.386 4.577 -0.191 RESID 179 (D): CA 56.665 56.665 57.029 -0.364 RESID 179 (D): CB 40.846 40.846 40.804 0.042 RESID 179 (D): H 8.083 8.083 7.751 0.332 RESID 180 (D): N 115.812 115.812 116.340 -0.528 RESID 180 (D): HA 4.592 4.592 4.592 0.000 RESID 180 (D): C 172.912 172.912 175.578 -2.666 RESID 180 (D): CA 53.916 53.916 55.185 -1.269 RESID 180 (D): CB 41.785 41.785 41.273 0.512 RESID 180 (D): H 7.563 7.563 8.019 -0.456 RESID 181 (Q): N 118.433 118.433 119.902 -1.469 RESID 181 (Q): HA 3.784 3.784 4.249 -0.465 RESID 181 (Q): C 172.582 172.582 174.445 -1.863 RESID 181 (Q): CA 56.333 56.333 55.940 0.394 RESID 181 (Q): CB 28.935 28.935 28.465 0.470 RESID 181 (Q): H 7.008 7.008 7.236 -0.228 RESID 182 (N): N 118.522 118.522 121.005 -2.483 RESID 182 (N): HA 4.615 4.615 4.772 -0.157 RESID 182 (N): CA 53.392 53.392 52.792 0.600 RESID 182 (N): CB 39.505 39.505 39.243 0.262 RESID 182 (N): H 8.833 8.833 8.276 0.557 RESID 183 (L): N 119.730 119.730 116.926 2.804 RESID 183 (L): HA 5.054 5.054 4.788 0.266 RESID 183 (L): CA 53.692 53.692 53.708 -0.015 RESID 183 (L): CB 47.653 47.653 43.943 3.710 RESID 183 (L): H 8.068 8.068 7.695 0.373 RESID 184 (T): N 115.683 115.683 116.966 -1.283 RESID 184 (T): HA 4.431 4.431 5.048 -0.617 RESID 184 (T): C 170.257 170.257 173.281 -3.024 RESID 184 (T): CA 59.674 59.674 61.082 -1.408 RESID 184 (T): CB 71.541 71.541 72.018 -0.477 RESID 184 (T): H 9.113 9.113 8.055 1.058 RESID 185 (M): N 123.282 123.282 126.757 -3.475 RESID 185 (M): HA 5.156 5.156 4.817 0.339 RESID 185 (M): C 172.619 172.619 174.533 -1.914 RESID 185 (M): CA 55.632 55.632 54.659 0.973 RESID 185 (M): CB 35.096 35.096 36.746 -1.650 RESID 185 (M): H 8.449 8.449 8.157 0.292 RESID 186 (C): N 120.292 120.292 115.871 4.421 RESID 186 (C): HA 4.925 4.925 4.936 -0.011 RESID 186 (C): C 168.950 168.950 172.736 -3.786 RESID 186 (C): CA 56.433 56.433 56.856 -0.423 RESID 186 (C): CB 31.289 31.289 31.691 -0.402 RESID 186 (C): H 9.194 9.194 8.694 0.500 RESID 187 (Q): N 122.693 122.693 122.651 0.042 RESID 187 (Q): HA 5.298 5.298 4.838 0.460 RESID 187 (Q): C 172.800 172.800 175.096 -2.296 RESID 187 (Q): CA 54.869 54.869 54.696 0.173 RESID 187 (Q): CB 31.012 31.012 30.069 0.943 RESID 187 (Q): H 8.701 8.701 8.716 -0.015 RESID 188 (I): N 126.644 126.644 128.014 -1.370 RESID 188 (I): HA 4.259 4.259 4.179 0.080 RESID 188 (I): C 173.465 173.465 175.174 -1.709 RESID 188 (I): CA 61.016 61.016 60.702 0.314 RESID 188 (I): CB 40.103 40.103 38.144 1.959 RESID 188 (I): H 9.013 9.013 8.820 0.193 RESID 189 (S): N 124.370 124.370 124.113 0.257 RESID 189 (S): HA 3.955 3.955 4.237 -0.282 RESID 189 (S): CA 59.616 59.616 59.082 0.534 RESID 189 (S): CB 61.866 61.866 62.511 -0.645 RESID 189 (S): H 9.346 9.346 8.919 0.427 RESID 190 (E): N 115.111 115.111 114.823 0.288 RESID 190 (E): HA 3.982 3.982 3.822 0.160 RESID 190 (E): C 172.624 172.624 174.144 -1.520 RESID 190 (E): CA 57.580 57.580 57.853 -0.273 RESID 190 (E): CB 28.437 28.437 28.690 -0.253 RESID 190 (E): H 8.668 8.668 8.587 0.081 RESID 191 (Q): N 118.304 118.304 116.823 1.481 RESID 191 (Q): HA 4.642 4.642 4.495 0.147 RESID 191 (Q): C 171.399 171.399 173.589 -2.190 RESID 191 (Q): CA 54.788 54.788 53.385 1.403 RESID 191 (Q): CB 32.559 32.559 31.532 1.027 RESID 191 (Q): H 7.982 7.982 7.663 0.319 RESID 192 (I): N 121.711 121.711 126.213 -4.502 RESID 192 (I): HA 4.690 4.690 3.904 0.786 RESID 192 (I): C 172.023 172.023 175.017 -2.994 RESID 192 (I): CA 59.866 59.866 60.601 -0.735 RESID 192 (I): CB 38.634 38.634 37.015 1.619 RESID 192 (I): H 8.600 8.600 8.561 0.039 RESID 193 (Y): N 123.373 123.373 127.133 -3.760 RESID 193 (Y): HA 4.842 4.842 5.022 -0.180 RESID 193 (Y): C 172.382 172.382 174.806 -2.424 RESID 193 (Y): CA 56.652 56.652 56.380 0.272 RESID 193 (Y): CB 42.325 42.325 42.291 0.034 RESID 193 (Y): H 8.824 8.824 8.986 -0.162 RESID 194 (Y): N 117.887 117.887 122.783 -4.896 RESID 194 (Y): HA 5.531 5.531 4.955 0.576 RESID 194 (Y): C 172.598 172.598 174.604 -2.006 RESID 194 (Y): CA 55.513 55.513 56.497 -0.984 RESID 194 (Y): CB 40.378 40.378 39.597 0.781 RESID 194 (Y): H 9.007 9.007 9.281 -0.274 RESID 195 (K): N 123.103 123.103 124.620 -1.517 RESID 195 (K): HA 5.191 5.191 5.134 0.057 RESID 195 (K): C 172.668 172.668 174.053 -1.385 RESID 195 (K): CA 54.606 54.606 54.157 0.449 RESID 195 (K): CB 36.390 36.390 37.060 -0.670 RESID 195 (K): H 9.183 9.183 8.197 0.986 RESID 196 (V): N 127.455 127.455 124.707 2.748 RESID 196 (V): HA 4.463 4.463 4.444 0.019 RESID 196 (V): C 176.096 176.096 175.433 0.663 RESID 196 (V): CA 63.280 63.280 60.094 3.186 RESID 196 (V): CB 32.058 32.058 34.284 -2.226 RESID 196 (V): H 9.069 9.069 7.949 1.120 RESID 197 (I): N 122.707 122.707 123.638 -0.931 RESID 197 (I): HA 4.559 4.559 4.206 0.353 RESID 197 (I): C 172.052 172.052 175.415 -3.363 RESID 197 (I): CA 61.542 61.542 61.575 -0.033 RESID 197 (I): CB 39.597 39.597 38.367 1.230 RESID 197 (I): H 8.640 8.640 8.858 -0.218 RESID 198 (K): N 121.505 121.505 117.509 3.996 RESID 198 (K): HA 4.540 4.540 4.496 0.044 RESID 198 (K): C 169.146 169.146 174.533 -5.387 RESID 198 (K): CA 54.808 54.808 53.700 1.108 RESID 198 (K): CB 35.295 35.295 33.970 1.325 RESID 198 (K): H 7.667 7.667 7.439 0.228 RESID 199 (D): N 118.530 118.530 120.280 -1.750 RESID 199 (D): HA 4.624 4.624 4.436 0.188 RESID 199 (D): C 173.737 173.737 175.914 -2.177 RESID 199 (D): CA 55.834 55.834 54.946 0.888 RESID 199 (D): CB 40.823 40.823 41.084 -0.261 RESID 199 (D): H 8.183 8.183 8.392 -0.209 RESID 200 (I): N 124.517 124.517 122.952 1.565 RESID 200 (I): HA 4.196 4.196 4.482 -0.286 RESID 200 (I): C 172.934 172.934 174.510 -1.576 RESID 200 (I): CA 61.457 61.457 59.693 1.764 RESID 200 (I): CB 41.101 41.101 41.452 -0.351 RESID 200 (I): H 8.867 8.867 8.013 0.854 RESID 201 (E): N 126.092 126.092 128.757 -2.665 RESID 201 (E): HA 4.531 4.531 4.608 -0.077 RESID 201 (E): C 170.707 170.707 174.766 -4.059 RESID 201 (E): CA 53.819 53.819 54.313 -0.494 RESID 201 (E): CB 29.076 29.076 29.414 -0.338 RESID 201 (E): H 8.614 8.614 8.809 -0.195 RESID 202 (P): HA 3.721 3.721 4.081 -0.360 RESID 202 (P): C 175.467 175.467 177.064 -1.597 RESID 202 (P): CA 63.251 63.251 64.047 -0.796 RESID 202 (P): CB 30.901 30.901 31.901 -1.000 RESID 203 (G): N 110.177 110.177 110.236 -0.059 RESID 203 (G): C 171.585 171.585 172.898 -1.313 RESID 203 (G): CA 45.220 45.220 45.177 0.043 RESID 203 (G): H 8.901 8.901 8.403 0.498 RESID 204 (E): N 119.732 119.732 120.425 -0.693 RESID 204 (E): HA 4.855 4.855 4.870 -0.015 RESID 204 (E): C 172.035 172.035 174.415 -2.380 RESID 204 (E): CA 55.747 55.747 54.374 1.373 RESID 204 (E): CB 31.856 31.856 32.481 -0.625 RESID 204 (E): H 7.792 7.792 7.523 0.269 RESID 205 (E): N 124.742 124.742 125.618 -0.876 RESID 205 (E): HA 3.550 3.550 4.783 -1.233 RESID 205 (E): C 173.941 173.941 174.986 -1.045 RESID 205 (E): CA 56.032 56.032 55.109 0.923 RESID 205 (E): CB 28.944 28.944 30.953 -2.009 RESID 205 (E): H 7.828 7.828 8.871 -1.043 RESID 206 (L): N 130.316 130.316 126.154 4.162 RESID 206 (L): HA 4.338 4.338 4.672 -0.334 RESID 206 (L): C 171.987 171.987 174.555 -2.568 RESID 206 (L): CA 56.335 56.335 53.368 2.967 RESID 206 (L): CB 41.774 41.774 43.264 -1.490 RESID 206 (L): H 8.901 8.901 8.509 0.392 RESID 207 (L): N 124.376 124.376 122.971 1.405 RESID 207 (L): HA 5.718 5.718 4.731 0.987 RESID 207 (L): CA 53.666 53.666 53.269 0.397 RESID 207 (L): CB 48.044 48.044 43.863 4.181 RESID 207 (L): H 9.386 9.386 8.434 0.952 RESID 208 (V): N 122.377 122.377 120.182 2.195 RESID 208 (V): HA 4.922 4.922 4.379 0.543 RESID 208 (V): C 173.067 173.067 174.006 -0.939 RESID 208 (V): CA 58.885 58.885 59.237 -0.352 RESID 208 (V): CB 35.485 35.485 35.758 -0.273 RESID 208 (V): H 8.586 8.586 8.391 0.195 RESID 209 (H): N 121.738 121.738 122.453 -0.715 RESID 209 (H): HA 4.669 4.669 4.759 -0.090 RESID 209 (H): CA 57.335 57.335 54.597 2.738 RESID 209 (H): CB 33.049 33.049 29.523 3.526 RESID 209 (H): H 7.493 7.493 8.434 -0.941 RESID 210 (V): N 122.649 122.649 122.338 0.311 RESID 210 (V): HA 4.126 4.126 4.310 -0.184 RESID 210 (V): CA 61.717 61.717 59.898 1.819 RESID 210 (V): CB 33.667 33.667 35.918 -2.251 RESID 210 (V): H 7.818 7.818 8.359 -0.541 RESID 211 (K): N 125.347 125.347 126.873 -1.526 RESID 211 (K): HA 4.203 4.203 4.070 0.133 RESID 211 (K): C 173.651 173.651 176.670 -3.019 RESID 211 (K): CA 56.847 56.847 58.985 -2.138 RESID 211 (K): CB 33.181 33.181 32.486 0.695 RESID 211 (K): H 8.472 8.472 8.739 -0.267 RESID 212 (E): N 122.227 122.227 113.395 8.832 RESID 212 (E): HA 4.219 4.219 4.329 -0.110 RESID 212 (E): C 174.153 174.153 175.999 -1.846 RESID 212 (E): CA 57.040 57.040 55.862 1.178 RESID 212 (E): CB 30.321 30.321 29.668 0.653 RESID 212 (E): H 8.540 8.540 8.201 0.339 RESID 213 (G): N 109.660 109.660 106.744 2.916 RESID 213 (G): C 170.776 170.776 172.138 -1.362 RESID 213 (G): CA 45.483 45.483 45.727 -0.244 RESID 213 (G): H 8.331 8.331 8.081 0.250 RESID 214 (V): N 118.747 118.747 123.141 -4.394 RESID 214 (V): HA 4.034 4.034 4.399 -0.365 RESID 214 (V): C 172.551 172.551 173.788 -1.237 RESID 214 (V): CA 62.180 62.180 63.290 -1.110 RESID 214 (V): CB 33.058 33.058 32.943 0.115 RESID 214 (V): H 7.622 7.622 8.401 -0.779 RESID 215 (Y): N 124.188 124.188 118.889 5.299 RESID 215 (Y): HA 4.841 4.841 4.855 -0.014 RESID 215 (Y): C 171.523 171.523 173.815 -2.292 RESID 215 (Y): CA 55.538 55.538 59.354 -3.816 RESID 215 (Y): CB 38.556 38.556 38.314 0.242 RESID 215 (Y): H 8.234 8.234 8.620 -0.386 RESID 216 (P): HA 4.396 4.396 4.507 -0.111 RESID 216 (P): C 173.693 173.693 176.562 -2.869 RESID 216 (P): CA 63.337 63.337 62.358 0.979 RESID 216 (P): CB 32.156 32.156 32.126 0.030 RESID 217 (L): N 121.790 121.790 120.548 1.242 RESID 217 (L): HA 4.269 4.269 4.320 -0.051 RESID 217 (L): C 175.250 175.250 177.147 -1.897 RESID 217 (L): CA 55.794 55.794 55.236 0.558 RESID 217 (L): CB 42.285 42.285 40.333 1.952 RESID 217 (L): H 8.181 8.181 8.375 -0.194 RESID 218 (G): N 109.749 109.749 107.564 2.185 RESID 218 (G): C 171.426 171.426 174.429 -3.003 RESID 218 (G): CA 45.467 45.467 46.118 -0.651 RESID 218 (G): H 8.430 8.430 8.267 0.163 RESID 219 (T): N 113.890 113.890 114.153 -0.263 RESID 219 (T): HA 4.129 4.129 4.408 -0.279 RESID 219 (T): C 171.502 171.502 173.320 -1.818 RESID 219 (T): CA 61.997 61.997 61.538 0.459 RESID 219 (T): CB 70.147 70.147 69.291 0.856 RESID 219 (T): H 7.926 7.926 7.663 0.263 RESID 220 (V): N 124.217 124.217 121.936 2.281 RESID 220 (V): HA 4.345 4.345 4.457 -0.112 RESID 220 (V): C 171.356 171.356 174.818 -3.462 RESID 220 (V): CA 59.847 59.847 58.565 1.282 RESID 220 (V): CB 32.863 32.863 32.661 0.202 RESID 220 (V): H 8.189 8.189 7.026 1.163 RESID 221 (P): HA 4.529 4.529 4.315 0.214 RESID 221 (P): CA 61.629 61.629 65.847 -4.218 RESID 221 (P): CB 31.107 31.107 30.183 0.924 RESID 222 (P): HA 4.401 4.401 4.348 0.053 RESID 222 (P): C 174.879 174.879 177.400 -2.521 RESID 222 (P): CA 63.236 63.236 63.412 -0.176 RESID 222 (P): CB 32.283 32.283 32.016 0.267 RESID 223 (G): N 108.858 108.858 107.186 1.672 RESID 223 (G): C 171.515 171.515 173.034 -1.519 RESID 223 (G): CA 45.372 45.372 44.792 0.580 RESID 223 (G): H 8.399 8.399 8.074 0.325 RESID 224 (L): N 121.511 121.511 118.820 2.691 RESID 224 (L): HA 4.355 4.355 4.800 -0.445 RESID 224 (L): C 174.390 174.390 176.559 -2.169 RESID 224 (L): CA 55.296 55.296 54.844 0.452 RESID 224 (L): CB 42.614 42.614 42.540 0.074 RESID 224 (L): H 8.077 8.077 7.826 0.251 RESID 225 (D): N 121.091 121.091 117.826 3.265 RESID 225 (D): HA 4.604 4.604 4.534 0.070 RESID 225 (D): C 172.452 172.452 176.461 -4.009 RESID 225 (D): CA 54.462 54.462 55.499 -1.037 RESID 225 (D): CB 41.353 41.353 41.066 0.287 RESID 225 (D): H 8.411 8.411 8.406 0.005 N HA C CA CB H RESID 53 (G): 0.509 ----- -1.380 0.001 ----- 0.824 RESID 54 (F): 0.857 -0.243 -2.715 1.315 -0.596 -0.284 RESID 55 (P): ----- -0.147 -2.033 0.496 1.224 ----- RESID 56 (T): -9.498 -0.129 -2.282 0.065 0.867 -0.892 RESID 57 (S): -2.381 0.368 -1.598 -1.094 1.986 -0.523 RESID 58 (E): 1.475 -0.283 -1.798 1.294 -0.463 0.233 RESID 59 (D): -4.104 -0.084 -1.323 -0.082 1.397 -0.284 RESID 60 (F): -0.666 -0.240 -2.959 0.479 -2.151 0.236 RESID 61 (T): -1.907 -0.285 -2.921 0.255 0.572 -0.308 RESID 62 (P): ----- -0.085 -2.436 -0.052 1.022 ----- RESID 63 (K): -2.642 -0.117 -2.461 0.170 0.706 0.125 RESID 64 (E): 1.958 0.024 -3.114 1.054 0.317 0.848 RESID 65 (G): 2.366 ----- -2.072 0.403 ----- 0.180 RESID 66 (S): -0.870 0.022 -2.741 0.164 -0.353 0.209 RESID 67 (P): ----- 0.087 -2.913 1.100 0.075 ----- RESID 68 (Y): 1.975 0.256 -4.837 -2.694 0.071 -0.298 RESID 69 (E): 9.374 0.431 -3.072 -2.506 2.231 -0.651 RESID 70 (A): 6.552 -0.263 -1.815 -0.562 -1.539 0.086 RESID 71 (P): ----- 0.051 -3.647 -1.929 -0.278 ----- RESID 72 (V): 3.044 0.001 -3.908 -1.566 1.090 -0.039 RESID 73 (Y): 5.599 0.202 -3.796 -0.998 0.242 -0.046 RESID 74 (I): 4.402 0.009 -3.952 -1.116 0.251 -0.462 RESID 75 (P): ----- -0.308 -1.456 -0.110 0.611 ----- RESID 76 (E): 1.910 -0.086 -3.525 -0.518 -0.180 0.576 RESID 77 (D): 0.882 0.075 -3.803 -1.383 0.032 0.067 RESID 78 (I): 4.194 -0.086 -2.721 0.506 1.236 0.202 RESID 79 (P): ----- -0.099 -2.839 -0.047 0.266 ----- RESID 80 (I): 2.237 -0.497 -2.995 0.469 1.583 0.230 RESID 81 (P): ----- -0.235 -4.257 0.583 0.379 ----- RESID 82 (A): -5.758 0.151 -2.978 -0.279 0.117 -0.434 RESID 83 (D): -4.717 -0.012 -5.053 -2.669 -0.144 -0.495 RESID 84 (F): 2.469 0.693 -3.923 -0.449 2.035 0.698 RESID 85 (E): -4.309 0.157 -2.953 -0.538 0.570 0.772 RESID 86 (L): -4.274 1.034 -1.635 -0.945 -0.262 0.037 RESID 87 (R): -3.857 -0.364 -1.523 0.687 0.306 0.666 RESID 88 (E): 1.105 -0.492 -2.129 2.389 -0.590 0.440 RESID 89 (S): 2.028 -0.955 ----- -2.842 -1.900 0.376 RESID 90 (S): ----- ----- -1.417 2.753 0.183 0.453 RESID 91 (I): 11.181 ----- ----- -3.176 -1.902 0.683 RESID 92 (P): ----- 0.059 -1.299 -0.125 0.377 ----- RESID 93 (G): 0.069 ----- -1.891 0.549 ----- 0.172 RESID 94 (A): -0.474 -0.551 -2.164 2.073 -0.978 0.088 RESID 95 (G): -1.150 ----- -2.341 -0.125 ----- -0.040 RESID 96 (L): 3.393 -0.114 -2.028 -0.136 1.418 0.932 RESID 97 (G): 0.856 ----- -3.265 -1.380 ----- 0.387 RESID 98 (V): 4.559 -0.133 -2.874 3.126 -1.282 0.637 RESID 99 (W): 1.529 -0.173 -2.538 -0.383 1.896 0.638 RESID 100 (A): -3.121 0.043 0.057 0.755 0.715 0.270 RESID 101 (K): -4.219 0.232 -3.015 0.002 -0.224 0.377 RESID 102 (R): 0.164 0.115 -3.588 -0.923 0.951 0.225 RESID 103 (K): -2.404 0.108 -1.073 0.928 0.504 -0.153 RESID 104 (M): 1.157 -0.148 -3.581 -2.094 0.816 0.608 RESID 105 (E): 3.313 -0.233 -2.009 0.167 -2.223 0.427 RESID 106 (A): -3.354 -0.465 -2.469 0.272 -0.339 -0.247 RESID 107 (G): -2.134 ----- -1.489 0.167 ----- 0.129 RESID 108 (E): 2.583 -0.268 -2.433 3.879 -0.076 0.089 RESID 109 (R): 0.165 0.236 -2.216 0.156 1.497 0.023 RESID 110 (L): -1.165 0.079 -2.621 0.686 -0.563 0.232 RESID 111 (G): 1.723 ----- -2.924 -1.385 ----- 0.492 RESID 112 (P): ----- -0.721 ----- 0.681 2.594 ----- RESID 113 (C): -3.313 0.128 -4.218 -1.966 -0.332 0.929 RESID 114 (V): 7.876 -0.107 ----- 1.203 2.696 0.355 RESID 115 (V): -0.021 0.060 -2.810 0.777 2.822 0.533 RESID 116 (V): -0.059 0.493 -2.301 -2.537 1.631 0.389 RESID 117 (P): ----- -0.263 -2.900 0.555 -0.311 ----- RESID 118 (R): 0.301 0.010 -2.871 -1.165 0.979 -0.335 RESID 119 (A): 2.948 -0.206 -1.454 0.725 0.048 0.332 RESID 120 (A): -1.790 -1.151 -1.305 1.666 -1.392 -0.046 RESID 121 (A): 3.066 -0.221 -2.579 -0.235 -0.384 -0.130 RESID 122 (K): 2.070 -0.342 -3.688 1.967 0.131 0.755 RESID 123 (E): 1.551 -0.048 -3.775 -1.554 -0.230 -0.330 RESID 124 (T): 1.977 -0.269 -2.770 -1.107 0.785 -0.019 RESID 125 (D): 1.625 0.106 -2.934 -3.070 0.176 -0.293 RESID 126 (F): 10.853 -0.192 -0.197 0.549 -0.671 0.774 RESID 127 (G): 3.204 ----- -3.627 -0.451 ----- -1.484 RESID 128 (W): -1.063 0.128 -1.290 -2.470 1.019 -1.146 RESID 129 (E): 6.473 -0.128 -3.103 1.384 0.936 1.286 RESID 130 (Q): 3.122 -0.122 -3.337 -0.117 -1.343 0.656 RESID 131 (I): 6.447 -0.435 -0.567 1.888 -0.942 -0.580 RESID 132 (L): 7.607 -0.157 -0.383 0.429 -1.957 0.334 RESID 133 (T): 1.685 -0.090 -3.438 -0.381 0.960 -0.240 RESID 134 (D): -0.046 0.168 -2.959 -1.754 0.077 0.160 RESID 135 (V): -0.020 0.414 -1.549 -1.134 2.495 0.078 RESID 136 (E): 4.010 -0.167 -2.408 1.276 -0.073 0.673 RESID 137 (V): 8.709 -0.092 -2.704 -0.465 1.316 0.015 RESID 138 (S): 1.957 -0.221 -2.442 -0.818 -0.113 0.581 RESID 139 (P): ----- -0.017 -1.351 0.495 0.066 ----- RESID 140 (Q): -3.973 -0.322 -1.268 1.638 -1.466 0.109 RESID 141 (E): 5.388 0.291 -1.250 -0.684 1.798 -0.085 RESID 142 (G): -0.559 ----- -2.905 0.839 ----- -0.010 RESID 143 (C): -2.705 0.191 -2.944 -1.726 -0.438 0.297 RESID 144 (I): 0.772 -0.063 -2.721 0.639 1.295 -0.173 RESID 145 (T): -4.790 -0.004 -2.724 -1.266 2.318 -0.403 RESID 146 (K): 0.753 -0.149 -3.221 -0.282 -0.421 0.030 RESID 147 (I): 2.304 0.152 -2.289 -0.785 0.993 0.188 RESID 148 (S): -0.485 -0.174 -2.473 0.736 -0.298 -0.052 RESID 149 (E): 2.241 -0.108 -3.186 0.867 0.520 0.025 RESID 150 (D): 1.154 0.029 -2.794 -1.028 0.239 -0.194 RESID 151 (L): 2.923 -0.131 -2.170 0.289 -0.830 0.309 RESID 152 (G): 2.272 ----- -1.633 0.259 ----- -0.138 RESID 153 (S): 0.640 -0.386 -2.081 0.412 -0.908 0.045 RESID 154 (E): 2.111 -0.244 -1.504 0.130 -1.104 -0.136 RESID 155 (K): -0.220 -0.195 -0.709 1.474 2.372 0.048 RESID 156 (F): 0.068 -0.032 -2.820 1.040 -2.763 -0.005 RESID 157 (C): -1.829 -0.123 -2.893 1.010 1.784 -0.412 RESID 158 (V): -3.567 0.192 -3.442 -2.138 1.034 -0.172 RESID 159 (D): 7.192 -0.036 -1.618 0.181 -1.897 0.301 RESID 160 (A): 4.763 -0.216 -1.749 0.057 -0.704 -0.370 RESID 161 (N): -4.446 -0.773 -1.937 0.991 0.438 -0.564 RESID 162 (Q): 0.975 -0.264 -1.780 -0.894 -0.789 0.232 RESID 163 (A): 3.059 -0.241 -1.105 1.280 -1.111 0.683 RESID 164 (G): -2.717 ----- -2.959 -0.081 ----- -0.566 RESID 165 (A): -3.128 0.070 -1.710 2.424 1.716 -0.154 RESID 166 (G): -3.026 ----- -2.607 -0.675 ----- -0.137 RESID 167 (S): 2.152 -0.175 -2.706 0.102 -0.152 -0.304 RESID 168 (W): 1.548 -0.462 -3.994 0.868 -0.633 -0.373 RESID 169 (L): -0.389 -0.042 -1.881 0.939 1.008 -0.774 RESID 170 (K): 0.845 -0.154 -3.590 -0.095 0.372 -0.291 RESID 171 (Y): 1.189 -0.225 -4.890 -0.041 -0.452 0.079 RESID 172 (I): -2.050 -0.264 -0.686 1.204 0.509 -0.313 RESID 173 (R): 4.721 -0.385 ----- ----- ----- 1.495 RESID 174 (V): -2.794 0.331 -2.566 -1.352 0.434 -0.538 RESID 175 (A): -0.090 -0.115 -3.098 -0.500 -0.051 0.067 RESID 176 (C): 2.087 -0.088 -2.411 1.833 0.257 0.896 RESID 177 (S): -1.624 -0.020 -2.317 0.448 0.858 0.482 RESID 178 (C): ----- -0.568 ----- 2.315 -0.487 -0.028 RESID 179 (D): -0.200 -0.191 ----- -0.364 0.042 0.332 RESID 180 (D): -0.528 0.000 -2.666 -1.269 0.512 -0.456 RESID 181 (Q): -1.469 -0.465 -1.863 0.394 0.470 -0.228 RESID 182 (N): -2.483 -0.157 ----- 0.600 0.262 0.557 RESID 183 (L): 2.804 0.266 ----- -0.015 3.710 0.373 RESID 184 (T): -1.283 -0.617 -3.024 -1.408 -0.477 1.058 RESID 185 (M): -3.475 0.339 -1.914 0.973 -1.650 0.292 RESID 186 (C): 4.421 -0.011 -3.786 -0.423 -0.402 0.500 RESID 187 (Q): 0.042 0.460 -2.296 0.173 0.943 -0.015 RESID 188 (I): -1.370 0.080 -1.709 0.314 1.959 0.193 RESID 189 (S): 0.257 -0.282 ----- 0.534 -0.645 0.427 RESID 190 (E): 0.288 0.160 -1.520 -0.273 -0.253 0.081 RESID 191 (Q): 1.481 0.147 -2.190 1.403 1.027 0.319 RESID 192 (I): -4.502 0.786 -2.994 -0.735 1.619 0.039 RESID 193 (Y): -3.760 -0.180 -2.424 0.272 0.034 -0.162 RESID 194 (Y): -4.896 0.576 -2.006 -0.984 0.781 -0.274 RESID 195 (K): -1.517 0.057 -1.385 0.449 -0.670 0.986 RESID 196 (V): 2.748 0.019 0.663 3.186 -2.226 1.120 RESID 197 (I): -0.931 0.353 -3.363 -0.033 1.230 -0.218 RESID 198 (K): 3.996 0.044 -5.387 1.108 1.325 0.228 RESID 199 (D): -1.750 0.188 -2.177 0.888 -0.261 -0.209 RESID 200 (I): 1.565 -0.286 -1.576 1.764 -0.351 0.854 RESID 201 (E): -2.665 -0.077 -4.059 -0.494 -0.338 -0.195 RESID 202 (P): ----- -0.360 -1.597 -0.796 -1.000 ----- RESID 203 (G): -0.059 ----- -1.313 0.043 ----- 0.498 RESID 204 (E): -0.693 -0.015 -2.380 1.373 -0.625 0.269 RESID 205 (E): -0.876 -1.233 -1.045 0.923 -2.009 -1.043 RESID 206 (L): 4.162 -0.334 -2.568 2.967 -1.490 0.392 RESID 207 (L): 1.405 0.987 ----- 0.397 4.181 0.952 RESID 208 (V): 2.195 0.543 -0.939 -0.352 -0.273 0.195 RESID 209 (H): -0.715 -0.090 ----- 2.738 3.526 -0.941 RESID 210 (V): 0.311 -0.184 ----- 1.819 -2.251 -0.541 RESID 211 (K): -1.526 0.133 -3.019 -2.138 0.695 -0.267 RESID 212 (E): 8.832 -0.110 -1.846 1.178 0.653 0.339 RESID 213 (G): 2.916 ----- -1.362 -0.244 ----- 0.250 RESID 214 (V): -4.394 -0.365 -1.237 -1.110 0.115 -0.779 RESID 215 (Y): 5.299 -0.014 -2.292 -3.816 0.242 -0.386 RESID 216 (P): ----- -0.111 -2.869 0.979 0.030 ----- RESID 217 (L): 1.242 -0.051 -1.897 0.558 1.952 -0.194 RESID 218 (G): 2.185 ----- -3.003 -0.651 ----- 0.163 RESID 219 (T): -0.263 -0.279 -1.818 0.459 0.856 0.263 RESID 220 (V): 2.281 -0.112 -3.462 1.282 0.202 1.163 RESID 221 (P): ----- 0.214 ----- -4.218 0.924 ----- RESID 222 (P): ----- 0.053 -2.521 -0.176 0.267 ----- RESID 223 (G): 1.672 ----- -1.519 0.580 ----- 0.325 RESID 224 (L): 2.691 -0.445 -2.169 0.452 0.074 0.251 RESID 225 (D): 3.265 0.070 -4.009 -1.037 0.287 0.005 DATA CS_STAT_INFO N RMS: 3.443 ppm Count: 156 Average Difference: -0.752 +/- 3.371 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 188 Average Difference: 0.056 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 2.642 ppm Count: 160 Average Difference: 2.449 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 173 Average Difference: -0.039 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 157 Average Difference: -0.239 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 158 Average Difference: -0.110 +/- 0.486 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.794 -0.364 RESID 52 (S): C 172.144 172.144 174.999 -2.855 RESID 52 (S): CA 58.527 58.527 57.706 0.820 RESID 52 (S): CB 63.946 63.946 64.704 -0.758 RESID 53 (G): N 110.774 110.774 109.441 1.333 RESID 53 (G): C 170.744 170.744 172.649 -1.905 RESID 53 (G): CA 45.110 45.110 44.858 0.252 RESID 53 (G): H 8.471 8.471 8.671 -0.200 RESID 54 (F): N 120.775 120.775 120.312 0.463 RESID 54 (F): HA 4.640 4.640 4.864 -0.224 RESID 54 (F): C 171.437 171.437 174.183 -2.746 RESID 54 (F): CA 55.790 55.790 53.457 2.333 RESID 54 (F): CB 39.224 39.224 39.755 -0.531 RESID 54 (F): H 8.047 8.047 7.807 0.240 RESID 55 (P): HA 4.479 4.479 4.576 -0.097 RESID 55 (P): C 174.390 174.390 175.771 -1.381 RESID 55 (P): CA 63.452 63.452 62.284 1.168 RESID 55 (P): CB 32.207 32.207 29.835 2.372 RESID 56 (T): N 113.925 113.925 114.707 -0.782 RESID 56 (T): HA 4.340 4.340 4.341 -0.001 RESID 56 (T): C 172.146 172.146 174.913 -2.767 RESID 56 (T): CA 61.752 61.752 63.108 -1.356 RESID 56 (T): CB 70.179 70.179 69.199 0.980 RESID 56 (T): H 8.264 8.264 7.863 0.401 RESID 57 (S): N 117.375 117.375 121.817 -4.442 RESID 57 (S): HA 4.438 4.438 4.633 -0.195 RESID 57 (S): C 172.095 172.095 174.190 -2.095 RESID 57 (S): CA 58.676 58.676 58.080 0.596 RESID 57 (S): CB 63.957 63.957 64.668 -0.711 RESID 57 (S): H 8.323 8.323 8.428 -0.105 RESID 58 (E): N 122.504 122.504 125.779 -3.275 RESID 58 (E): HA 4.233 4.233 4.462 -0.229 RESID 58 (E): C 173.336 173.336 175.734 -2.398 RESID 58 (E): CA 56.854 56.854 55.547 1.307 RESID 58 (E): CB 30.463 30.463 29.934 0.529 RESID 58 (E): H 8.449 8.449 8.817 -0.368 RESID 59 (D): N 120.563 120.563 127.453 -6.890 RESID 59 (D): HA 4.521 4.521 4.679 -0.158 RESID 59 (D): C 173.225 173.225 175.708 -2.483 RESID 59 (D): CA 54.406 54.406 54.648 -0.242 RESID 59 (D): CB 41.335 41.335 40.194 1.141 RESID 59 (D): H 8.167 8.167 8.578 -0.411 RESID 60 (F): N 120.793 120.793 122.041 -1.248 RESID 60 (F): HA 4.626 4.626 4.955 -0.329 RESID 60 (F): C 172.838 172.838 174.651 -1.813 RESID 60 (F): CA 57.735 57.735 56.830 0.905 RESID 60 (F): CB 39.727 39.727 40.392 -0.665 RESID 60 (F): H 8.088 8.088 7.750 0.338 RESID 61 (T): N 119.640 119.640 116.220 3.420 RESID 61 (T): HA 4.491 4.491 4.445 0.046 RESID 61 (T): C 169.676 169.676 172.333 -2.657 RESID 61 (T): CA 59.981 59.981 59.115 0.866 RESID 61 (T): CB 70.028 70.028 69.412 0.616 RESID 61 (T): H 8.018 8.018 8.240 -0.222 RESID 62 (P): HA 4.329 4.329 4.743 -0.414 RESID 62 (P): C 174.240 174.240 176.771 -2.531 RESID 62 (P): CA 63.183 63.183 62.802 0.381 RESID 62 (P): CB 32.342 32.342 32.809 -0.467 RESID 63 (K): N 122.264 122.264 120.929 1.335 RESID 63 (K): HA 4.272 4.272 4.431 -0.159 RESID 63 (K): C 174.038 174.038 176.201 -2.163 RESID 63 (K): CA 56.222 56.222 56.329 -0.107 RESID 63 (K): CB 33.296 33.296 32.918 0.378 RESID 63 (K): H 8.444 8.444 8.625 -0.181 RESID 64 (E): N 122.351 122.351 121.026 1.325 RESID 64 (E): HA 4.258 4.258 4.473 -0.215 RESID 64 (E): C 174.233 174.233 176.506 -2.273 RESID 64 (E): CA 56.873 56.873 55.754 1.119 RESID 64 (E): CB 30.414 30.414 27.794 2.620 RESID 64 (E): H 8.480 8.480 8.175 0.305 RESID 65 (G): N 110.469 110.469 112.565 -2.096 RESID 65 (G): C 171.200 171.200 174.308 -3.108 RESID 65 (G): CA 45.165 45.165 45.592 -0.427 RESID 65 (G): H 8.469 8.469 8.489 -0.020 RESID 66 (S): N 116.744 116.744 115.178 1.566 RESID 66 (S): HA 4.764 4.764 4.750 0.014 RESID 66 (S): C 170.460 170.460 172.584 -2.124 RESID 66 (S): CA 56.478 56.478 55.107 1.371 RESID 66 (S): CB 63.693 63.693 64.984 -1.290 RESID 66 (S): H 8.201 8.201 7.353 0.848 RESID 67 (P): HA 4.386 4.386 4.408 -0.022 RESID 67 (P): C 173.857 173.857 175.935 -2.078 RESID 67 (P): CA 63.281 63.281 64.135 -0.854 RESID 67 (P): CB 32.098 32.098 32.118 -0.020 RESID 68 (Y): N 120.095 120.095 114.340 5.755 RESID 68 (Y): HA 4.492 4.492 4.245 0.247 RESID 68 (Y): C 172.715 172.715 175.348 -2.633 RESID 68 (Y): CA 58.093 58.093 56.953 1.140 RESID 68 (Y): CB 39.015 39.015 37.839 1.176 RESID 68 (Y): H 8.082 8.082 7.492 0.590 RESID 69 (E): N 123.930 123.930 126.275 -2.345 RESID 69 (E): HA 4.215 4.215 4.225 -0.010 RESID 69 (E): C 172.254 172.254 177.053 -4.799 RESID 69 (E): CA 55.675 55.675 56.757 -1.081 RESID 69 (E): CB 31.093 31.093 30.745 0.348 RESID 69 (E): H 7.923 7.923 8.916 -0.993 RESID 70 (A): N 127.077 127.077 124.510 2.567 RESID 70 (A): HA 4.451 4.451 4.395 0.056 RESID 70 (A): C 172.765 172.765 176.289 -3.524 RESID 70 (A): CA 50.567 50.567 50.433 0.134 RESID 70 (A): CB 18.263 18.263 18.280 -0.017 RESID 70 (A): H 8.181 8.181 7.769 0.412 RESID 71 (P): HA 4.359 4.359 4.502 -0.143 RESID 71 (P): C 173.821 173.821 178.012 -4.191 RESID 71 (P): CA 62.961 62.961 65.096 -2.135 RESID 71 (P): CB 32.176 32.176 31.882 0.294 RESID 72 (V): N 120.354 120.354 114.428 5.926 RESID 72 (V): HA 4.016 4.016 3.916 0.100 RESID 72 (V): C 172.842 172.842 175.894 -3.052 RESID 72 (V): CA 62.143 62.143 63.169 -1.026 RESID 72 (V): CB 33.027 33.027 31.765 1.262 RESID 72 (V): H 8.086 8.086 7.835 0.251 RESID 73 (Y): N 125.130 125.130 119.699 5.431 RESID 73 (Y): HA 4.618 4.618 4.440 0.178 RESID 73 (Y): C 171.991 171.991 175.760 -3.769 RESID 73 (Y): CA 57.616 57.616 58.291 -0.675 RESID 73 (Y): CB 39.321 39.321 38.520 0.801 RESID 73 (Y): H 8.282 8.282 7.713 0.569 RESID 74 (I): N 126.556 126.556 122.054 4.502 RESID 74 (I): HA 4.371 4.371 4.278 0.093 RESID 74 (I): C 171.383 171.383 175.264 -3.881 RESID 74 (I): CA 58.034 58.034 58.816 -0.782 RESID 74 (I): CB 38.997 38.997 38.274 0.723 RESID 74 (I): H 8.070 8.070 8.271 -0.201 RESID 75 (P): HA 4.200 4.200 4.320 -0.120 RESID 75 (P): C 174.350 174.350 176.194 -1.844 RESID 75 (P): CA 63.424 63.424 64.283 -0.859 RESID 75 (P): CB 32.296 32.296 31.999 0.297 RESID 76 (E): N 120.037 120.037 118.387 1.650 RESID 76 (E): HA 4.190 4.190 4.461 -0.271 RESID 76 (E): C 173.531 173.531 175.757 -2.226 RESID 76 (E): CA 57.027 57.027 55.488 1.539 RESID 76 (E): CB 30.427 30.427 31.010 -0.583 RESID 76 (E): H 8.437 8.437 7.985 0.452 RESID 77 (D): N 120.575 120.575 118.151 2.424 RESID 77 (D): HA 4.588 4.588 4.918 -0.330 RESID 77 (D): C 173.044 173.044 175.541 -2.497 RESID 77 (D): CA 54.336 54.336 54.098 0.238 RESID 77 (D): CB 41.020 41.020 41.702 -0.682 RESID 77 (D): H 8.335 8.335 8.491 -0.156 RESID 78 (I): N 122.111 122.111 119.688 2.423 RESID 78 (I): HA 4.455 4.455 4.540 -0.085 RESID 78 (I): C 171.247 171.247 173.994 -2.747 RESID 78 (I): CA 58.394 58.394 57.943 0.451 RESID 78 (I): CB 39.184 39.184 37.597 1.587 RESID 78 (I): H 7.719 7.719 7.700 0.019 RESID 79 (P): HA 4.463 4.463 4.692 -0.229 RESID 79 (P): C 173.022 173.022 175.720 -2.698 RESID 79 (P): CA 62.999 62.999 62.992 0.007 RESID 79 (P): CB 31.525 31.525 31.813 -0.288 RESID 80 (I): N 123.157 123.157 121.572 1.585 RESID 80 (I): HA 4.274 4.274 4.923 -0.649 RESID 80 (I): C 170.580 170.580 174.087 -3.507 RESID 80 (I): CA 57.508 57.508 56.791 0.717 RESID 80 (I): CB 41.706 41.706 39.034 2.672 RESID 80 (I): H 8.064 8.064 8.180 -0.116 RESID 81 (P): HA 4.302 4.302 4.589 -0.287 RESID 81 (P): C 173.267 173.267 177.388 -4.121 RESID 81 (P): CA 63.302 63.302 62.445 0.857 RESID 81 (P): CB 32.515 32.515 32.288 0.226 RESID 82 (A): N 120.041 120.041 125.960 -5.919 RESID 82 (A): HA 4.109 4.109 3.935 0.174 RESID 82 (A): C 174.993 174.993 179.208 -4.215 RESID 82 (A): CA 54.203 54.203 54.889 -0.686 RESID 82 (A): CB 18.889 18.889 19.052 -0.163 RESID 82 (A): H 8.198 8.198 8.430 -0.232 RESID 83 (D): N 112.789 112.789 116.827 -4.038 RESID 83 (D): HA 4.058 4.058 4.038 0.020 RESID 83 (D): C 170.378 170.378 175.097 -4.719 RESID 83 (D): CA 54.467 54.467 57.019 -2.552 RESID 83 (D): CB 40.043 40.043 40.004 0.039 RESID 83 (D): H 7.979 7.979 8.277 -0.298 RESID 84 (F): N 116.398 116.398 114.790 1.608 RESID 84 (F): HA 5.321 5.321 4.699 0.622 RESID 84 (F): C 170.082 170.082 174.733 -4.651 RESID 84 (F): CA 55.924 55.924 55.947 -0.023 RESID 84 (F): CB 43.805 43.805 41.298 2.507 RESID 84 (F): H 7.815 7.815 7.052 0.763 RESID 85 (E): N 114.685 114.685 122.080 -7.395 RESID 85 (E): HA 4.749 4.749 4.688 0.061 RESID 85 (E): C 171.666 171.666 174.419 -2.753 RESID 85 (E): CA 54.438 54.438 54.632 -0.194 RESID 85 (E): CB 33.788 33.788 32.378 1.410 RESID 85 (E): H 8.975 8.975 8.671 0.304 RESID 86 (L): N 123.010 123.010 127.545 -4.535 RESID 86 (L): HA 5.643 5.643 4.673 0.970 RESID 86 (L): C 174.140 174.140 175.648 -1.508 RESID 86 (L): CA 53.490 53.490 54.169 -0.679 RESID 86 (L): CB 43.065 43.065 44.077 -1.012 RESID 86 (L): H 8.676 8.676 8.752 -0.076 RESID 87 (R): N 119.397 119.397 122.918 -3.521 RESID 87 (R): HA 4.443 4.443 4.563 -0.120 RESID 87 (R): C 173.059 173.059 174.513 -1.454 RESID 87 (R): CA 55.249 55.249 54.722 0.527 RESID 87 (R): CB 32.472 32.472 31.792 0.680 RESID 87 (R): H 8.625 8.625 8.563 0.062 RESID 88 (E): N 124.841 124.841 125.300 -0.459 RESID 88 (E): HA 4.040 4.040 4.459 -0.419 RESID 88 (E): C 173.449 173.449 176.613 -3.164 RESID 88 (E): CA 59.203 59.203 57.492 1.711 RESID 88 (E): CB 30.222 30.222 30.333 -0.111 RESID 88 (E): H 8.901 8.901 8.889 0.012 RESID 89 (S): N 120.127 120.127 118.077 2.050 RESID 89 (S): HA 3.839 3.839 4.981 -1.142 RESID 89 (S): CA 56.325 56.325 58.706 -2.381 RESID 89 (S): CB 63.971 63.971 65.492 -1.521 RESID 89 (S): H 9.243 9.243 8.802 0.441 RESID 90 (S): C 172.661 172.661 174.291 -1.630 RESID 90 (S): CA 60.661 60.661 57.649 3.012 RESID 90 (S): CB 64.349 64.349 63.999 0.350 RESID 90 (S): H 8.819 8.819 8.456 0.363 RESID 91 (I): N 128.603 128.603 118.572 10.031 RESID 91 (I): CA 56.852 56.852 59.751 -2.899 RESID 91 (I): CB 35.456 35.456 37.096 -1.640 RESID 91 (I): H 9.136 9.136 8.410 0.726 RESID 92 (P): HA 4.363 4.363 4.390 -0.027 RESID 92 (P): C 175.824 175.824 177.549 -1.725 RESID 92 (P): CA 64.222 64.222 64.212 0.010 RESID 92 (P): CB 31.742 31.742 31.641 0.101 RESID 93 (G): N 112.339 112.339 111.141 1.198 RESID 93 (G): C 172.267 172.267 174.393 -2.126 RESID 93 (G): CA 45.870 45.870 45.777 0.093 RESID 93 (G): H 8.867 8.867 8.691 0.176 RESID 94 (A): N 122.525 122.525 124.320 -1.795 RESID 94 (A): HA 4.183 4.183 4.754 -0.571 RESID 94 (A): C 174.910 174.910 177.154 -2.244 RESID 94 (A): CA 54.196 54.196 52.819 1.377 RESID 94 (A): CB 19.762 19.762 20.505 -0.743 RESID 94 (A): H 7.717 7.717 7.499 0.218 RESID 95 (G): N 105.191 105.191 105.334 -0.143 RESID 95 (G): C 170.989 170.989 173.766 -2.777 RESID 95 (G): CA 44.292 44.292 44.353 -0.062 RESID 95 (G): H 8.240 8.240 8.406 -0.166 RESID 96 (L): N 123.649 123.649 119.696 3.953 RESID 96 (L): HA 4.108 4.108 4.592 -0.484 RESID 96 (L): C 173.988 173.988 175.734 -1.746 RESID 96 (L): CA 55.745 55.745 55.044 0.701 RESID 96 (L): CB 43.589 43.589 42.162 1.427 RESID 96 (L): H 8.738 8.738 7.359 1.379 RESID 97 (G): N 109.780 109.780 105.934 3.846 RESID 97 (G): C 169.167 169.167 172.838 -3.671 RESID 97 (G): CA 43.700 43.700 45.094 -1.394 RESID 97 (G): H 8.817 8.817 8.165 0.652 RESID 98 (V): N 118.981 118.981 114.874 4.107 RESID 98 (V): HA 4.758 4.758 4.907 -0.149 RESID 98 (V): C 171.337 171.337 174.481 -3.144 RESID 98 (V): CA 62.239 62.239 59.049 3.190 RESID 98 (V): CB 33.959 33.959 34.384 -0.425 RESID 98 (V): H 8.789 8.789 8.312 0.477 RESID 99 (W): N 127.030 127.030 125.014 2.016 RESID 99 (W): HA 5.021 5.021 5.156 -0.135 RESID 99 (W): C 173.710 173.710 175.794 -2.084 RESID 99 (W): CA 55.577 55.577 55.529 0.048 RESID 99 (W): CB 30.688 30.688 29.663 1.025 RESID 99 (W): H 9.475 9.475 9.446 0.029 RESID 100 (A): N 124.398 124.398 128.021 -3.623 RESID 100 (A): HA 4.596 4.596 4.566 0.030 RESID 100 (A): C 177.712 177.712 177.230 0.482 RESID 100 (A): CA 53.541 53.541 52.736 0.805 RESID 100 (A): CB 19.977 19.977 19.131 0.846 RESID 100 (A): H 8.891 8.891 8.876 0.015 RESID 101 (K): N 120.235 120.235 123.815 -3.580 RESID 101 (K): HA 4.503 4.503 4.210 0.293 RESID 101 (K): C 172.284 172.284 175.265 -2.981 RESID 101 (K): CA 56.091 56.091 56.179 -0.088 RESID 101 (K): CB 32.425 32.425 32.214 0.211 RESID 101 (K): H 8.691 8.691 8.222 0.469 RESID 102 (R): N 116.561 116.561 116.214 0.347 RESID 102 (R): HA 4.602 4.602 4.505 0.097 RESID 102 (R): C 169.909 169.909 174.590 -4.681 RESID 102 (R): CA 53.700 53.700 54.537 -0.837 RESID 102 (R): CB 32.645 32.645 31.978 0.667 RESID 102 (R): H 7.701 7.701 7.467 0.234 RESID 103 (K): N 118.794 118.794 122.355 -3.561 RESID 103 (K): HA 4.626 4.626 4.555 0.071 RESID 103 (K): C 174.856 174.856 175.673 -0.817 RESID 103 (K): CA 56.208 56.208 55.133 1.075 RESID 103 (K): CB 33.104 33.104 32.062 1.042 RESID 103 (K): H 8.233 8.233 8.394 -0.161 RESID 104 (M): N 126.735 126.735 123.568 3.167 RESID 104 (M): HA 4.761 4.761 5.291 -0.530 RESID 104 (M): C 172.149 172.149 175.259 -3.110 RESID 104 (M): CA 53.856 53.856 55.281 -1.425 RESID 104 (M): CB 35.235 35.235 34.748 0.487 RESID 104 (M): H 9.428 9.428 8.320 1.108 RESID 105 (E): N 122.936 122.936 118.019 4.917 RESID 105 (E): HA 4.487 4.487 4.768 -0.281 RESID 105 (E): C 173.409 173.409 174.940 -1.531 RESID 105 (E): CA 54.831 54.831 54.513 0.318 RESID 105 (E): CB 32.214 32.214 32.902 -0.688 RESID 105 (E): H 9.056 9.056 9.299 -0.243 RESID 106 (A): N 122.378 122.378 122.684 -0.306 RESID 106 (A): HA 3.587 3.587 4.073 -0.486 RESID 106 (A): C 175.534 175.534 178.475 -2.941 RESID 106 (A): CA 53.751 53.751 53.753 -0.002 RESID 106 (A): CB 17.499 17.499 18.055 -0.556 RESID 106 (A): H 8.491 8.491 8.576 -0.085 RESID 107 (G): N 111.815 111.815 112.299 -0.484 RESID 107 (G): C 172.387 172.387 174.099 -1.712 RESID 107 (G): CA 44.818 44.818 44.885 -0.067 RESID 107 (G): H 8.969 8.969 8.901 0.068 RESID 108 (E): N 121.862 121.862 120.512 1.350 RESID 108 (E): HA 4.209 4.209 4.405 -0.196 RESID 108 (E): C 172.323 172.323 175.203 -2.880 RESID 108 (E): CA 59.041 59.041 55.516 3.525 RESID 108 (E): CB 30.801 30.801 31.166 -0.365 RESID 108 (E): H 7.978 7.978 7.593 0.385 RESID 109 (R): N 120.380 120.380 120.974 -0.594 RESID 109 (R): HA 5.452 5.452 5.208 0.244 RESID 109 (R): C 172.971 172.971 175.646 -2.675 RESID 109 (R): CA 54.884 54.884 54.881 0.003 RESID 109 (R): CB 34.180 34.180 31.850 2.330 RESID 109 (R): H 8.607 8.607 8.432 0.175 RESID 110 (L): N 122.879 122.879 122.438 0.441 RESID 110 (L): HA 5.020 5.020 4.729 0.291 RESID 110 (L): C 172.972 172.972 177.062 -4.090 RESID 110 (L): CA 53.961 53.961 53.595 0.366 RESID 110 (L): CB 45.416 45.416 43.142 2.274 RESID 110 (L): H 9.389 9.389 8.990 0.399 RESID 111 (G): N 108.477 108.477 106.213 2.264 RESID 111 (G): C 168.520 168.520 171.870 -3.350 RESID 111 (G): CA 43.599 43.599 44.715 -1.116 RESID 111 (G): H 8.877 8.877 8.450 0.427 RESID 112 (P): HA 3.858 3.858 4.475 -0.617 RESID 112 (P): CA 62.473 62.473 62.895 -0.422 RESID 112 (P): CB 35.305 35.305 31.880 3.425 RESID 113 (C): N 118.717 118.717 123.516 -4.799 RESID 113 (C): HA 4.290 4.290 4.310 -0.020 RESID 113 (C): C 171.349 171.349 173.903 -2.554 RESID 113 (C): CA 58.331 58.331 59.073 -0.742 RESID 113 (C): CB 28.656 28.656 26.802 1.854 RESID 113 (C): H 8.701 8.701 8.062 0.639 RESID 114 (V): N 122.343 122.343 116.724 5.619 RESID 114 (V): HA 4.142 4.142 4.369 -0.227 RESID 114 (V): CA 62.188 62.188 60.567 1.621 RESID 114 (V): CB 32.921 32.921 35.099 -2.178 RESID 114 (V): H 8.237 8.237 7.104 1.133 RESID 115 (V): N 123.058 123.058 123.581 -0.523 RESID 115 (V): HA 4.139 4.139 4.158 -0.019 RESID 115 (V): C 172.743 172.743 174.892 -2.149 RESID 115 (V): CA 61.879 61.879 62.358 -0.479 RESID 115 (V): CB 33.370 33.370 34.385 -1.015 RESID 115 (V): H 8.049 8.049 9.336 -1.287 RESID 116 (V): N 124.810 124.810 118.940 5.870 RESID 116 (V): HA 4.390 4.390 3.484 0.906 RESID 116 (V): C 171.398 171.398 174.051 -2.653 RESID 116 (V): CA 59.689 59.689 62.852 -3.163 RESID 116 (V): CB 33.203 33.203 29.898 3.305 RESID 116 (V): H 8.253 8.253 8.961 -0.708 RESID 117 (P): HA 4.354 4.354 4.270 0.084 RESID 117 (P): C 173.835 173.835 177.107 -3.272 RESID 117 (P): CA 62.992 62.992 64.827 -1.835 RESID 117 (P): CB 32.213 32.213 32.130 0.083 RESID 118 (R): N 121.257 121.257 115.590 5.667 RESID 118 (R): HA 4.225 4.225 4.502 -0.277 RESID 118 (R): C 173.724 173.724 175.219 -1.495 RESID 118 (R): CA 56.202 56.202 54.091 2.111 RESID 118 (R): CB 31.270 31.270 30.951 0.319 RESID 118 (R): H 8.287 8.287 7.812 0.475 RESID 119 (A): N 124.909 124.909 121.856 3.053 RESID 119 (A): HA 4.240 4.240 4.463 -0.223 RESID 119 (A): C 174.636 174.636 177.024 -2.388 RESID 119 (A): CA 52.548 52.548 51.892 0.656 RESID 119 (A): CB 19.435 19.435 19.690 -0.255 RESID 119 (A): H 8.344 8.344 8.259 0.085 RESID 120 (A): N 123.145 123.145 121.323 1.822 RESID 120 (A): HA 4.237 4.237 4.237 -0.000 RESID 120 (A): C 174.814 174.814 177.434 -2.620 RESID 120 (A): CA 52.503 52.503 52.488 0.015 RESID 120 (A): CB 19.607 19.607 18.346 1.261 RESID 120 (A): H 8.144 8.144 8.452 -0.308 RESID 121 (A): N 122.898 122.898 128.688 -5.790 RESID 121 (A): HA 4.276 4.276 4.182 0.094 RESID 121 (A): C 174.877 174.877 177.284 -2.407 RESID 121 (A): CA 52.526 52.526 53.409 -0.883 RESID 121 (A): CB 19.652 19.652 19.886 -0.234 RESID 121 (A): H 8.175 8.175 8.489 -0.314 RESID 122 (K): N 120.199 120.199 117.119 3.080 RESID 122 (K): HA 4.288 4.288 4.533 -0.245 RESID 122 (K): C 174.079 174.079 176.821 -2.742 RESID 122 (K): CA 56.340 56.340 54.731 1.609 RESID 122 (K): CB 33.465 33.465 33.716 -0.251 RESID 122 (K): H 8.270 8.270 7.328 0.942 RESID 123 (E): N 121.574 121.574 119.472 2.102 RESID 123 (E): HA 4.149 4.149 4.157 -0.008 RESID 123 (E): C 174.001 174.001 177.416 -3.415 RESID 123 (E): CA 57.163 57.163 59.049 -1.886 RESID 123 (E): CB 30.195 30.195 29.928 0.267 RESID 123 (E): H 8.510 8.510 8.695 -0.185 RESID 124 (T): N 112.720 112.720 110.706 2.014 RESID 124 (T): HA 4.237 4.237 4.198 0.039 RESID 124 (T): C 171.486 171.486 173.536 -2.050 RESID 124 (T): CA 61.710 61.710 62.489 -0.779 RESID 124 (T): CB 69.961 69.961 68.945 1.016 RESID 124 (T): H 7.874 7.874 7.932 -0.058 RESID 125 (D): N 122.220 122.220 121.430 0.790 RESID 125 (D): HA 4.531 4.531 5.015 -0.484 RESID 125 (D): C 173.272 173.272 176.656 -3.384 RESID 125 (D): CA 54.486 54.486 56.313 -1.827 RESID 125 (D): CB 41.310 41.310 41.636 -0.326 RESID 125 (D): H 8.138 8.138 7.726 0.412 RESID 126 (F): N 120.262 120.262 118.761 1.501 RESID 126 (F): HA 4.494 4.494 5.182 -0.688 RESID 126 (F): C 173.581 173.581 175.792 -2.211 RESID 126 (F): CA 58.198 58.198 57.455 0.743 RESID 126 (F): CB 39.511 39.511 42.238 -2.727 RESID 126 (F): H 8.129 8.129 8.309 -0.180 RESID 127 (G): N 110.244 110.244 106.642 3.602 RESID 127 (G): C 171.544 171.544 175.350 -3.806 RESID 127 (G): CA 45.653 45.653 44.859 0.794 RESID 127 (G): H 8.274 8.274 7.932 0.342 RESID 128 (W): N 120.677 120.677 119.750 0.927 RESID 128 (W): HA 4.583 4.583 4.453 0.130 RESID 128 (W): C 173.767 173.767 174.719 -0.952 RESID 128 (W): CA 57.759 57.759 58.445 -0.686 RESID 128 (W): CB 29.746 29.746 29.102 0.644 RESID 128 (W): H 7.854 7.854 8.861 -1.007 RESID 129 (E): N 121.560 121.560 115.319 6.241 RESID 129 (E): HA 4.104 4.104 4.229 -0.125 RESID 129 (E): C 173.635 173.635 176.131 -2.496 RESID 129 (E): CA 57.240 57.240 56.012 1.228 RESID 129 (E): CB 30.324 30.324 29.204 1.120 RESID 129 (E): H 8.399 8.399 7.573 0.826 RESID 130 (Q): N 120.507 120.507 117.779 2.728 RESID 130 (Q): HA 4.217 4.217 4.395 -0.178 RESID 130 (Q): C 173.104 173.104 176.616 -3.512 RESID 130 (Q): CA 56.195 56.195 55.867 0.328 RESID 130 (Q): CB 29.658 29.658 31.294 -1.636 RESID 130 (Q): H 8.117 8.117 7.536 0.581 RESID 131 (I): N 121.917 121.917 116.995 4.922 RESID 131 (I): HA 4.127 4.127 4.472 -0.345 RESID 131 (I): C 173.479 173.479 174.911 -1.432 RESID 131 (I): CA 61.418 61.418 60.128 1.290 RESID 131 (I): CB 38.753 38.753 39.454 -0.701 RESID 131 (I): H 8.043 8.043 8.645 -0.602 RESID 132 (L): N 125.652 125.652 119.228 6.424 RESID 132 (L): HA 4.435 4.435 5.040 -0.605 RESID 132 (L): C 174.619 174.619 176.032 -1.413 RESID 132 (L): CA 55.161 55.161 54.971 0.190 RESID 132 (L): CB 42.404 42.404 45.279 -2.875 RESID 132 (L): H 8.266 8.266 8.376 -0.110 RESID 133 (T): N 114.237 114.237 112.367 1.870 RESID 133 (T): HA 4.231 4.231 4.485 -0.254 RESID 133 (T): C 171.483 171.483 174.484 -3.001 RESID 133 (T): CA 61.850 61.850 62.731 -0.881 RESID 133 (T): CB 70.011 70.011 68.739 1.272 RESID 133 (T): H 8.031 8.031 8.134 -0.103 RESID 134 (D): N 122.360 122.360 122.692 -0.332 RESID 134 (D): HA 4.616 4.616 4.466 0.150 RESID 134 (D): C 173.418 173.418 176.812 -3.394 RESID 134 (D): CA 54.601 54.601 56.047 -1.446 RESID 134 (D): CB 41.288 41.288 40.708 0.580 RESID 134 (D): H 8.288 8.288 8.033 0.255 RESID 135 (V): N 119.071 119.071 115.997 3.074 RESID 135 (V): HA 4.105 4.105 3.581 0.524 RESID 135 (V): C 173.372 173.372 174.636 -1.264 RESID 135 (V): CA 62.340 62.340 63.716 -1.376 RESID 135 (V): CB 33.053 33.053 30.657 2.396 RESID 135 (V): H 7.934 7.934 8.367 -0.433 RESID 136 (E): N 124.266 124.266 118.295 5.971 RESID 136 (E): HA 4.293 4.293 4.383 -0.090 RESID 136 (E): C 173.594 173.594 176.159 -2.565 RESID 136 (E): CA 56.651 56.651 55.382 1.269 RESID 136 (E): CB 30.613 30.613 30.955 -0.342 RESID 136 (E): H 8.385 8.385 7.738 0.647 RESID 137 (V): N 121.477 121.477 114.445 7.032 RESID 137 (V): HA 4.126 4.126 4.202 -0.076 RESID 137 (V): C 173.356 173.356 175.512 -2.156 RESID 137 (V): CA 62.187 62.187 63.199 -1.012 RESID 137 (V): CB 33.140 33.140 32.195 0.945 RESID 137 (V): H 8.139 8.139 8.128 0.011 RESID 138 (S): N 120.905 120.905 117.355 3.550 RESID 138 (S): HA 4.342 4.342 4.604 -0.262 RESID 138 (S): C 170.251 170.251 172.732 -2.481 RESID 138 (S): CA 56.286 56.286 56.468 -0.182 RESID 138 (S): CB 63.474 63.474 63.136 0.338 RESID 138 (S): H 8.429 8.429 7.743 0.686 RESID 139 (P): HA 4.410 4.410 4.019 0.391 RESID 139 (P): C 174.425 174.425 176.962 -2.537 RESID 139 (P): CA 63.588 63.588 63.168 0.420 RESID 139 (P): CB 32.235 32.235 32.004 0.231 RESID 140 (Q): N 120.148 120.148 123.485 -3.337 RESID 140 (Q): HA 4.269 4.269 4.177 0.092 RESID 140 (Q): C 173.522 173.522 176.737 -3.215 RESID 140 (Q): CA 56.195 56.195 55.853 0.342 RESID 140 (Q): CB 29.695 29.695 29.322 0.373 RESID 140 (Q): H 8.407 8.407 7.977 0.430 RESID 141 (E): N 121.906 121.906 117.358 4.548 RESID 141 (E): HA 4.255 4.255 3.905 0.350 RESID 141 (E): C 174.411 174.411 177.136 -2.725 RESID 141 (E): CA 57.066 57.066 58.251 -1.185 RESID 141 (E): CB 30.239 30.239 28.070 2.169 RESID 141 (E): H 8.372 8.372 8.597 -0.225 RESID 142 (G): N 109.893 109.893 106.718 3.175 RESID 142 (G): C 171.415 171.415 174.672 -3.257 RESID 142 (G): CA 45.483 45.483 44.711 0.772 RESID 142 (G): H 8.439 8.439 8.477 -0.038 RESID 143 (C): N 118.750 118.750 118.655 0.095 RESID 143 (C): HA 4.523 4.523 3.903 0.620 RESID 143 (C): C 172.064 172.064 174.267 -2.203 RESID 143 (C): CA 58.616 58.616 61.658 -3.042 RESID 143 (C): CB 28.303 28.303 26.775 1.528 RESID 143 (C): H 8.129 8.129 8.112 0.017 RESID 144 (I): N 123.351 123.351 122.792 0.559 RESID 144 (I): HA 4.242 4.242 3.948 0.294 RESID 144 (I): C 173.736 173.736 176.129 -2.393 RESID 144 (I): CA 61.464 61.464 63.705 -2.240 RESID 144 (I): CB 38.870 38.870 36.746 2.124 RESID 144 (I): H 8.283 8.283 8.036 0.247 RESID 145 (T): N 119.093 119.093 119.583 -0.490 RESID 145 (T): HA 4.311 4.311 4.547 -0.236 RESID 145 (T): C 171.494 171.494 174.279 -2.785 RESID 145 (T): CA 62.220 62.220 62.564 -0.344 RESID 145 (T): CB 69.808 69.808 70.043 -0.235 RESID 145 (T): H 8.223 8.223 8.135 0.088 RESID 146 (K): N 124.629 124.629 121.008 3.621 RESID 146 (K): HA 4.374 4.374 4.503 -0.129 RESID 146 (K): C 173.611 173.611 176.381 -2.770 RESID 146 (K): CA 56.308 56.308 56.983 -0.675 RESID 146 (K): CB 33.454 33.454 33.873 -0.419 RESID 146 (K): H 8.297 8.297 8.199 0.098 RESID 147 (I): N 122.693 122.693 121.559 1.134 RESID 147 (I): HA 4.176 4.176 3.969 0.207 RESID 147 (I): C 173.623 173.623 175.317 -1.694 RESID 147 (I): CA 61.363 61.363 62.274 -0.911 RESID 147 (I): CB 38.938 38.938 37.631 1.307 RESID 147 (I): H 8.246 8.246 8.379 -0.133 RESID 148 (S): N 119.456 119.456 120.965 -1.509 RESID 148 (S): HA 4.436 4.436 4.713 -0.277 RESID 148 (S): C 171.932 171.932 173.705 -1.773 RESID 148 (S): CA 58.526 58.526 57.323 1.203 RESID 148 (S): CB 64.030 64.030 66.129 -2.099 RESID 148 (S): H 8.302 8.302 8.354 -0.052 RESID 149 (E): N 123.074 123.074 124.511 -1.437 RESID 149 (E): HA 4.266 4.266 4.280 -0.014 RESID 149 (E): C 173.430 173.430 175.984 -2.554 RESID 149 (E): CA 56.990 56.990 56.925 0.065 RESID 149 (E): CB 30.644 30.644 30.236 0.407 RESID 149 (E): H 8.458 8.458 8.702 -0.244 RESID 150 (D): N 120.974 120.974 126.512 -5.538 RESID 150 (D): HA 4.594 4.594 4.642 -0.048 RESID 150 (D): C 173.710 173.710 176.803 -3.093 RESID 150 (D): CA 54.358 54.358 55.686 -1.328 RESID 150 (D): CB 41.292 41.292 41.781 -0.489 RESID 150 (D): H 8.335 8.335 8.797 -0.462 RESID 151 (L): N 123.113 123.113 118.058 5.055 RESID 151 (L): HA 4.282 4.282 4.241 0.041 RESID 151 (L): C 175.545 175.545 177.055 -1.510 RESID 151 (L): CA 55.707 55.707 55.304 0.403 RESID 151 (L): CB 42.160 42.160 42.256 -0.096 RESID 151 (L): H 8.232 8.232 7.733 0.499 RESID 152 (G): N 109.218 109.218 106.719 2.499 RESID 152 (G): C 171.965 171.965 174.554 -2.589 RESID 152 (G): CA 45.758 45.758 45.111 0.647 RESID 152 (G): H 8.459 8.459 8.283 0.176 RESID 153 (S): N 115.453 115.453 116.097 -0.644 RESID 153 (S): HA 4.400 4.400 4.668 -0.268 RESID 153 (S): C 172.166 172.166 174.957 -2.791 RESID 153 (S): CA 58.773 58.773 59.229 -0.456 RESID 153 (S): CB 64.029 64.029 64.504 -0.475 RESID 153 (S): H 8.101 8.101 8.062 0.039 RESID 154 (E): N 122.670 122.670 118.196 4.474 RESID 154 (E): HA 4.238 4.238 4.441 -0.203 RESID 154 (E): C 173.872 173.872 174.780 -0.908 RESID 154 (E): CA 57.202 57.202 56.753 0.449 RESID 154 (E): CB 30.209 30.209 31.066 -0.857 RESID 154 (E): H 8.544 8.544 8.331 0.213 RESID 155 (K): N 121.098 121.098 119.830 1.268 RESID 155 (K): HA 4.217 4.217 4.471 -0.254 RESID 155 (K): C 173.533 173.533 175.910 -2.377 RESID 155 (K): CA 56.645 56.645 56.003 0.642 RESID 155 (K): CB 33.184 33.184 31.554 1.630 RESID 155 (K): H 8.129 8.129 8.079 0.050 RESID 156 (F): N 120.374 120.374 119.941 0.433 RESID 156 (F): HA 4.639 4.639 4.250 0.389 RESID 156 (F): C 172.778 172.778 175.680 -2.902 RESID 156 (F): CA 57.750 57.750 60.146 -2.396 RESID 156 (F): CB 39.923 39.923 39.226 0.697 RESID 156 (F): H 8.115 8.115 8.285 -0.170 RESID 157 (C): N 121.137 121.137 116.195 4.942 RESID 157 (C): HA 4.517 4.517 4.127 0.390 RESID 157 (C): C 171.695 171.695 174.564 -2.869 RESID 157 (C): CA 58.322 58.322 58.718 -0.396 RESID 157 (C): CB 28.452 28.452 26.196 2.256 RESID 157 (C): H 8.217 8.217 8.282 -0.065 RESID 158 (V): N 122.426 122.426 120.851 1.575 RESID 158 (V): HA 4.066 4.066 3.956 0.110 RESID 158 (V): C 173.053 173.053 176.741 -3.688 RESID 158 (V): CA 62.512 62.512 64.345 -1.833 RESID 158 (V): CB 33.068 33.068 32.168 0.900 RESID 158 (V): H 8.245 8.245 8.211 0.034 RESID 159 (D): N 123.630 123.630 118.545 5.085 RESID 159 (D): HA 4.585 4.585 4.658 -0.073 RESID 159 (D): C 173.728 173.728 175.899 -2.171 RESID 159 (D): CA 54.344 54.344 55.304 -0.960 RESID 159 (D): CB 41.618 41.618 42.791 -1.173 RESID 159 (D): H 8.302 8.302 8.549 -0.247 RESID 160 (A): N 125.219 125.219 120.346 4.873 RESID 160 (A): HA 4.213 4.213 4.286 -0.073 RESID 160 (A): C 175.395 175.395 176.891 -1.496 RESID 160 (A): CA 53.357 53.357 53.269 0.088 RESID 160 (A): CB 19.170 19.170 19.140 0.030 RESID 160 (A): H 8.337 8.337 8.065 0.272 RESID 161 (N): N 116.445 116.445 120.803 -4.358 RESID 161 (N): HA 4.653 4.653 5.203 -0.550 RESID 161 (N): C 173.038 173.038 175.359 -2.321 RESID 161 (N): CA 53.804 53.804 52.634 1.170 RESID 161 (N): CB 38.993 38.993 36.481 2.512 RESID 161 (N): H 8.413 8.413 8.869 -0.456 RESID 162 (Q): N 119.852 119.852 117.329 2.523 RESID 162 (Q): HA 4.283 4.283 4.525 -0.242 RESID 162 (Q): C 173.449 173.449 175.994 -2.545 RESID 162 (Q): CA 56.338 56.338 56.324 0.014 RESID 162 (Q): CB 29.469 29.469 30.037 -0.568 RESID 162 (Q): H 8.093 8.093 8.032 0.061 RESID 163 (A): N 124.311 124.311 122.412 1.899 RESID 163 (A): HA 4.294 4.294 5.066 -0.772 RESID 163 (A): C 175.716 175.716 176.329 -0.613 RESID 163 (A): CA 53.327 53.327 50.766 2.561 RESID 163 (A): CB 19.322 19.322 20.625 -1.303 RESID 163 (A): H 8.287 8.287 7.843 0.444 RESID 164 (G): N 107.761 107.761 109.605 -1.844 RESID 164 (G): C 171.927 171.927 172.877 -0.950 RESID 164 (G): CA 45.689 45.689 45.809 -0.120 RESID 164 (G): H 8.357 8.357 9.117 -0.760 RESID 165 (A): N 123.681 123.681 125.840 -2.159 RESID 165 (A): HA 4.290 4.290 4.631 -0.341 RESID 165 (A): C 175.624 175.624 177.125 -1.501 RESID 165 (A): CA 53.518 53.518 51.140 2.378 RESID 165 (A): CB 19.295 19.295 19.868 -0.573 RESID 165 (A): H 8.203 8.203 8.793 -0.590 RESID 166 (G): N 106.409 106.409 106.237 0.172 RESID 166 (G): C 172.334 172.334 175.566 -3.232 RESID 166 (G): CA 45.586 45.586 45.705 -0.119 RESID 166 (G): H 8.459 8.459 8.571 -0.112 RESID 167 (S): N 116.445 116.445 116.760 -0.315 RESID 167 (S): HA 4.280 4.280 4.237 0.043 RESID 167 (S): C 172.937 172.937 175.857 -2.920 RESID 167 (S): CA 60.394 60.394 61.727 -1.333 RESID 167 (S): CB 63.792 63.792 63.300 0.492 RESID 167 (S): H 8.067 8.067 8.550 -0.483 RESID 168 (W): N 121.206 121.206 119.362 1.844 RESID 168 (W): HA 4.290 4.290 4.645 -0.355 RESID 168 (W): C 173.360 173.360 177.767 -4.407 RESID 168 (W): CA 58.193 58.193 58.061 0.132 RESID 168 (W): CB 27.867 27.867 28.729 -0.862 RESID 168 (W): H 8.188 8.188 8.549 -0.361 RESID 169 (L): N 119.610 119.610 121.499 -1.889 RESID 169 (L): HA 3.184 3.184 3.352 -0.168 RESID 169 (L): C 176.140 176.140 178.777 -2.637 RESID 169 (L): CA 57.390 57.390 56.784 0.606 RESID 169 (L): CB 41.436 41.436 40.451 0.985 RESID 169 (L): H 6.611 6.611 7.044 -0.433 RESID 170 (K): N 116.702 116.702 117.367 -0.665 RESID 170 (K): HA 3.988 3.988 4.074 -0.086 RESID 170 (K): C 173.714 173.714 176.623 -2.909 RESID 170 (K): CA 57.649 57.649 57.569 0.080 RESID 170 (K): CB 31.578 31.578 31.181 0.397 RESID 170 (K): H 7.538 7.538 8.171 -0.633 RESID 171 (Y): N 118.331 118.331 116.335 1.996 RESID 171 (Y): HA 4.151 4.151 4.482 -0.331 RESID 171 (Y): C 171.181 171.181 175.496 -4.315 RESID 171 (Y): CA 59.410 59.410 59.068 0.342 RESID 171 (Y): CB 38.753 38.753 39.438 -0.685 RESID 171 (Y): H 7.541 7.541 7.391 0.150 RESID 172 (I): N 117.899 117.899 120.800 -2.901 RESID 172 (I): HA 3.853 3.853 4.202 -0.349 RESID 172 (I): C 174.361 174.361 175.018 -0.657 RESID 172 (I): CA 63.362 63.362 61.711 1.651 RESID 172 (I): CB 37.455 37.455 36.578 0.877 RESID 172 (I): H 6.845 6.845 7.321 -0.476 RESID 173 (R): N 130.233 130.233 126.928 3.305 RESID 173 (R): HA 4.298 4.298 4.656 -0.358 RESID 173 (R): H 9.231 9.231 7.548 1.683 RESID 174 (V): N 118.466 118.466 119.690 -1.224 RESID 174 (V): HA 4.353 4.353 3.988 0.365 RESID 174 (V): C 173.392 173.392 176.361 -2.969 RESID 174 (V): CA 60.996 60.996 62.955 -1.959 RESID 174 (V): CB 32.766 32.766 32.167 0.599 RESID 174 (V): H 7.786 7.786 8.411 -0.625 RESID 175 (A): N 127.025 127.025 126.466 0.559 RESID 175 (A): HA 4.157 4.157 4.260 -0.103 RESID 175 (A): C 174.953 174.953 177.913 -2.960 RESID 175 (A): CA 51.798 51.798 52.745 -0.947 RESID 175 (A): CB 20.074 20.074 19.567 0.507 RESID 175 (A): H 8.472 8.472 8.348 0.124 RESID 176 (C): N 119.623 119.623 119.783 -0.160 RESID 176 (C): HA 4.415 4.415 4.300 0.115 RESID 176 (C): C 172.459 172.459 174.267 -1.808 RESID 176 (C): CA 60.590 60.590 59.458 1.132 RESID 176 (C): CB 28.088 28.088 26.577 1.511 RESID 176 (C): H 9.365 9.365 8.684 0.681 RESID 177 (S): N 113.602 113.602 114.090 -0.488 RESID 177 (S): HA 4.589 4.589 4.617 -0.028 RESID 177 (S): C 171.947 171.947 174.443 -2.496 RESID 177 (S): CA 56.587 56.587 56.805 -0.218 RESID 177 (S): CB 65.483 65.483 65.115 0.368 RESID 177 (S): H 8.067 8.067 7.707 0.360 RESID 178 (C): HA 3.963 3.963 4.276 -0.313 RESID 178 (C): CA 60.671 60.671 60.359 0.312 RESID 178 (C): CB 27.058 27.058 26.693 0.365 RESID 178 (C): H 8.728 8.728 9.059 -0.331 RESID 179 (D): N 120.127 120.127 118.936 1.191 RESID 179 (D): HA 4.386 4.386 4.503 -0.117 RESID 179 (D): CA 56.665 56.665 56.007 0.658 RESID 179 (D): CB 40.846 40.846 40.764 0.083 RESID 179 (D): H 8.083 8.083 8.295 -0.212 RESID 180 (D): N 115.812 115.812 118.198 -2.386 RESID 180 (D): HA 4.592 4.592 4.748 -0.156 RESID 180 (D): C 172.912 172.912 175.371 -2.459 RESID 180 (D): CA 53.916 53.916 54.184 -0.268 RESID 180 (D): CB 41.785 41.785 40.881 0.904 RESID 180 (D): H 7.563 7.563 7.612 -0.049 RESID 181 (Q): N 118.433 118.433 120.272 -1.839 RESID 181 (Q): HA 3.784 3.784 4.166 -0.382 RESID 181 (Q): C 172.582 172.582 175.379 -2.797 RESID 181 (Q): CA 56.333 56.333 57.028 -0.695 RESID 181 (Q): CB 28.935 28.935 28.843 0.092 RESID 181 (Q): H 7.008 7.008 7.214 -0.206 RESID 182 (N): N 118.522 118.522 121.775 -3.253 RESID 182 (N): HA 4.615 4.615 4.795 -0.180 RESID 182 (N): CA 53.392 53.392 52.358 1.034 RESID 182 (N): CB 39.505 39.505 39.028 0.477 RESID 182 (N): H 8.833 8.833 8.319 0.514 RESID 183 (L): N 119.730 119.730 116.849 2.881 RESID 183 (L): HA 5.054 5.054 4.939 0.115 RESID 183 (L): CA 53.692 53.692 53.791 -0.099 RESID 183 (L): CB 47.653 47.653 43.234 4.419 RESID 183 (L): H 8.068 8.068 7.590 0.478 RESID 184 (T): N 115.683 115.683 116.937 -1.254 RESID 184 (T): HA 4.431 4.431 4.915 -0.484 RESID 184 (T): C 170.257 170.257 173.202 -2.945 RESID 184 (T): CA 59.674 59.674 60.361 -0.688 RESID 184 (T): CB 71.541 71.541 71.517 0.024 RESID 184 (T): H 9.113 9.113 7.857 1.256 RESID 185 (M): N 123.282 123.282 127.838 -4.556 RESID 185 (M): HA 5.156 5.156 4.569 0.587 RESID 185 (M): C 172.619 172.619 173.943 -1.324 RESID 185 (M): CA 55.632 55.632 55.773 -0.141 RESID 185 (M): CB 35.096 35.096 35.538 -0.442 RESID 185 (M): H 8.449 8.449 8.143 0.306 RESID 186 (C): N 120.292 120.292 121.770 -1.478 RESID 186 (C): HA 4.925 4.925 4.767 0.158 RESID 186 (C): C 168.950 168.950 172.596 -3.646 RESID 186 (C): CA 56.433 56.433 57.953 -1.520 RESID 186 (C): CB 31.289 31.289 30.967 0.322 RESID 186 (C): H 9.194 9.194 8.703 0.491 RESID 187 (Q): N 122.693 122.693 128.544 -5.851 RESID 187 (Q): HA 5.298 5.298 5.041 0.257 RESID 187 (Q): C 172.800 172.800 174.982 -2.182 RESID 187 (Q): CA 54.869 54.869 54.672 0.197 RESID 187 (Q): CB 31.012 31.012 30.408 0.604 RESID 187 (Q): H 8.701 8.701 8.642 0.059 RESID 188 (I): N 126.644 126.644 128.379 -1.735 RESID 188 (I): HA 4.259 4.259 4.345 -0.086 RESID 188 (I): C 173.465 173.465 175.879 -2.414 RESID 188 (I): CA 61.016 61.016 60.654 0.362 RESID 188 (I): CB 40.103 40.103 38.425 1.678 RESID 188 (I): H 9.013 9.013 9.001 0.012 RESID 189 (S): N 124.370 124.370 124.294 0.076 RESID 189 (S): HA 3.955 3.955 4.082 -0.127 RESID 189 (S): CA 59.616 59.616 59.486 0.130 RESID 189 (S): CB 61.866 61.866 62.206 -0.340 RESID 189 (S): H 9.346 9.346 9.463 -0.117 RESID 190 (E): N 115.111 115.111 113.399 1.712 RESID 190 (E): HA 3.982 3.982 3.863 0.119 RESID 190 (E): C 172.624 172.624 174.765 -2.141 RESID 190 (E): CA 57.580 57.580 58.045 -0.465 RESID 190 (E): CB 28.437 28.437 28.749 -0.312 RESID 190 (E): H 8.668 8.668 8.761 -0.093 RESID 191 (Q): N 118.304 118.304 118.488 -0.184 RESID 191 (Q): HA 4.642 4.642 4.442 0.200 RESID 191 (Q): C 171.399 171.399 173.991 -2.592 RESID 191 (Q): CA 54.788 54.788 54.459 0.329 RESID 191 (Q): CB 32.559 32.559 30.447 2.112 RESID 191 (Q): H 7.982 7.982 7.438 0.544 RESID 192 (I): N 121.711 121.711 125.469 -3.758 RESID 192 (I): HA 4.690 4.690 3.946 0.744 RESID 192 (I): C 172.023 172.023 175.136 -3.113 RESID 192 (I): CA 59.866 59.866 60.735 -0.869 RESID 192 (I): CB 38.634 38.634 37.047 1.587 RESID 192 (I): H 8.600 8.600 8.363 0.237 RESID 193 (Y): N 123.373 123.373 126.540 -3.167 RESID 193 (Y): HA 4.842 4.842 4.955 -0.113 RESID 193 (Y): C 172.382 172.382 174.795 -2.413 RESID 193 (Y): CA 56.652 56.652 56.570 0.082 RESID 193 (Y): CB 42.325 42.325 43.207 -0.882 RESID 193 (Y): H 8.824 8.824 8.525 0.299 RESID 194 (Y): N 117.887 117.887 122.752 -4.865 RESID 194 (Y): HA 5.531 5.531 4.912 0.619 RESID 194 (Y): C 172.598 172.598 174.799 -2.201 RESID 194 (Y): CA 55.513 55.513 56.370 -0.857 RESID 194 (Y): CB 40.378 40.378 38.834 1.544 RESID 194 (Y): H 9.007 9.007 8.729 0.278 RESID 195 (K): N 123.103 123.103 125.008 -1.905 RESID 195 (K): HA 5.191 5.191 5.425 -0.234 RESID 195 (K): C 172.668 172.668 174.760 -2.092 RESID 195 (K): CA 54.606 54.606 53.759 0.847 RESID 195 (K): CB 36.390 36.390 36.270 0.120 RESID 195 (K): H 9.183 9.183 8.000 1.183 RESID 196 (V): N 127.455 127.455 123.484 3.971 RESID 196 (V): HA 4.463 4.463 4.373 0.090 RESID 196 (V): C 176.096 176.096 177.075 -0.979 RESID 196 (V): CA 63.280 63.280 60.456 2.824 RESID 196 (V): CB 32.058 32.058 32.695 -0.637 RESID 196 (V): H 9.069 9.069 8.152 0.917 RESID 197 (I): N 122.707 122.707 119.129 3.578 RESID 197 (I): HA 4.559 4.559 4.422 0.137 RESID 197 (I): C 172.052 172.052 175.755 -3.703 RESID 197 (I): CA 61.542 61.542 61.667 -0.125 RESID 197 (I): CB 39.597 39.597 38.729 0.868 RESID 197 (I): H 8.640 8.640 8.915 -0.275 RESID 198 (K): N 121.505 121.505 117.386 4.119 RESID 198 (K): HA 4.540 4.540 4.511 0.029 RESID 198 (K): C 169.146 169.146 174.875 -5.729 RESID 198 (K): CA 54.808 54.808 53.689 1.119 RESID 198 (K): CB 35.295 35.295 34.347 0.948 RESID 198 (K): H 7.667 7.667 7.437 0.230 RESID 199 (D): N 118.530 118.530 120.510 -1.980 RESID 199 (D): HA 4.624 4.624 4.484 0.140 RESID 199 (D): C 173.737 173.737 175.967 -2.230 RESID 199 (D): CA 55.834 55.834 55.258 0.576 RESID 199 (D): CB 40.823 40.823 41.123 -0.299 RESID 199 (D): H 8.183 8.183 8.488 -0.305 RESID 200 (I): N 124.517 124.517 125.535 -1.018 RESID 200 (I): HA 4.196 4.196 4.448 -0.252 RESID 200 (I): C 172.934 172.934 174.440 -1.506 RESID 200 (I): CA 61.457 61.457 59.467 1.990 RESID 200 (I): CB 41.101 41.101 40.988 0.113 RESID 200 (I): H 8.867 8.867 7.691 1.176 RESID 201 (E): N 126.092 126.092 127.980 -1.888 RESID 201 (E): HA 4.531 4.531 4.454 0.077 RESID 201 (E): C 170.707 170.707 174.907 -4.200 RESID 201 (E): CA 53.819 53.819 54.880 -1.061 RESID 201 (E): CB 29.076 29.076 29.203 -0.127 RESID 201 (E): H 8.614 8.614 8.636 -0.022 RESID 202 (P): HA 3.721 3.721 4.101 -0.380 RESID 202 (P): C 175.467 175.467 177.209 -1.742 RESID 202 (P): CA 63.251 63.251 63.989 -0.738 RESID 202 (P): CB 30.901 30.901 31.964 -1.063 RESID 203 (G): N 110.177 110.177 109.108 1.069 RESID 203 (G): C 171.585 171.585 173.092 -1.507 RESID 203 (G): CA 45.220 45.220 45.172 0.048 RESID 203 (G): H 8.901 8.901 8.341 0.560 RESID 204 (E): N 119.732 119.732 120.149 -0.417 RESID 204 (E): HA 4.855 4.855 4.749 0.106 RESID 204 (E): C 172.035 172.035 174.404 -2.369 RESID 204 (E): CA 55.747 55.747 54.480 1.267 RESID 204 (E): CB 31.856 31.856 32.341 -0.485 RESID 204 (E): H 7.792 7.792 7.576 0.216 RESID 205 (E): N 124.742 124.742 125.499 -0.757 RESID 205 (E): HA 3.550 3.550 4.802 -1.252 RESID 205 (E): C 173.941 173.941 175.066 -1.125 RESID 205 (E): CA 56.032 56.032 55.055 0.977 RESID 205 (E): CB 28.944 28.944 31.006 -2.062 RESID 205 (E): H 7.828 7.828 8.661 -0.833 RESID 206 (L): N 130.316 130.316 126.737 3.579 RESID 206 (L): HA 4.338 4.338 4.653 -0.315 RESID 206 (L): C 171.987 171.987 174.685 -2.698 RESID 206 (L): CA 56.335 56.335 53.360 2.975 RESID 206 (L): CB 41.774 41.774 42.931 -1.157 RESID 206 (L): H 8.901 8.901 8.538 0.363 RESID 207 (L): N 124.376 124.376 124.080 0.296 RESID 207 (L): HA 5.718 5.718 4.744 0.974 RESID 207 (L): CA 53.666 53.666 53.575 0.091 RESID 207 (L): CB 48.044 48.044 43.524 4.520 RESID 207 (L): H 9.386 9.386 8.265 1.121 RESID 208 (V): N 122.377 122.377 119.326 3.051 RESID 208 (V): HA 4.922 4.922 4.260 0.662 RESID 208 (V): C 173.067 173.067 173.873 -0.806 RESID 208 (V): CA 58.885 58.885 59.310 -0.425 RESID 208 (V): CB 35.485 35.485 35.710 -0.225 RESID 208 (V): H 8.586 8.586 8.253 0.333 RESID 209 (H): N 121.738 121.738 123.412 -1.674 RESID 209 (H): HA 4.669 4.669 5.351 -0.682 RESID 209 (H): CA 57.335 57.335 54.059 3.276 RESID 209 (H): CB 33.049 33.049 28.480 4.569 RESID 209 (H): H 7.493 7.493 8.644 -1.151 RESID 210 (V): N 122.649 122.649 124.984 -2.335 RESID 210 (V): HA 4.126 4.126 4.291 -0.165 RESID 210 (V): CA 61.717 61.717 60.995 0.722 RESID 210 (V): CB 33.667 33.667 34.055 -0.388 RESID 210 (V): H 7.818 7.818 7.920 -0.102 RESID 211 (K): N 125.347 125.347 127.414 -2.067 RESID 211 (K): HA 4.203 4.203 3.835 0.368 RESID 211 (K): C 173.651 173.651 176.388 -2.737 RESID 211 (K): CA 56.847 56.847 58.931 -2.084 RESID 211 (K): CB 33.181 33.181 31.072 2.109 RESID 211 (K): H 8.472 8.472 9.133 -0.661 RESID 212 (E): N 122.227 122.227 118.685 3.542 RESID 212 (E): HA 4.219 4.219 4.449 -0.231 RESID 212 (E): C 174.153 174.153 177.410 -3.257 RESID 212 (E): CA 57.040 57.040 56.600 0.440 RESID 212 (E): CB 30.321 30.321 31.145 -0.824 RESID 212 (E): H 8.540 8.540 8.116 0.424 RESID 213 (G): N 109.660 109.660 109.230 0.430 RESID 213 (G): C 170.776 170.776 172.440 -1.664 RESID 213 (G): CA 45.483 45.483 45.148 0.335 RESID 213 (G): H 8.331 8.331 8.430 -0.099 RESID 214 (V): N 118.747 118.747 121.446 -2.699 RESID 214 (V): HA 4.034 4.034 4.457 -0.423 RESID 214 (V): C 172.551 172.551 174.078 -1.527 RESID 214 (V): CA 62.180 62.180 63.550 -1.370 RESID 214 (V): CB 33.058 33.058 33.947 -0.889 RESID 214 (V): H 7.622 7.622 7.530 0.092 RESID 215 (Y): N 124.188 124.188 117.594 6.594 RESID 215 (Y): HA 4.841 4.841 4.851 -0.010 RESID 215 (Y): C 171.523 171.523 173.753 -2.230 RESID 215 (Y): CA 55.538 55.538 59.382 -3.844 RESID 215 (Y): CB 38.556 38.556 37.734 0.822 RESID 215 (Y): H 8.234 8.234 7.894 0.340 RESID 216 (P): HA 4.396 4.396 4.552 -0.156 RESID 216 (P): C 173.693 173.693 177.061 -3.368 RESID 216 (P): CA 63.337 63.337 62.497 0.840 RESID 216 (P): CB 32.156 32.156 32.251 -0.095 RESID 217 (L): N 121.790 121.790 117.463 4.327 RESID 217 (L): HA 4.269 4.269 4.253 0.016 RESID 217 (L): C 175.250 175.250 178.407 -3.157 RESID 217 (L): CA 55.794 55.794 55.672 0.122 RESID 217 (L): CB 42.285 42.285 40.722 1.563 RESID 217 (L): H 8.181 8.181 8.388 -0.207 RESID 218 (G): N 109.749 109.749 106.381 3.368 RESID 218 (G): C 171.426 171.426 174.914 -3.488 RESID 218 (G): CA 45.467 45.467 45.355 0.112 RESID 218 (G): H 8.430 8.430 7.537 0.893 RESID 219 (T): N 113.890 113.890 114.193 -0.303 RESID 219 (T): HA 4.129 4.129 4.334 -0.205 RESID 219 (T): C 171.502 171.502 174.696 -3.194 RESID 219 (T): CA 61.997 61.997 61.101 0.896 RESID 219 (T): CB 70.147 70.147 68.256 1.891 RESID 219 (T): H 7.926 7.926 7.418 0.508 RESID 220 (V): N 124.217 124.217 124.630 -0.413 RESID 220 (V): HA 4.345 4.345 3.984 0.361 RESID 220 (V): C 171.356 171.356 175.236 -3.880 RESID 220 (V): CA 59.847 59.847 61.426 -1.579 RESID 220 (V): CB 32.863 32.863 30.670 2.193 RESID 220 (V): H 8.189 8.189 7.682 0.507 RESID 221 (P): HA 4.529 4.529 4.369 0.160 RESID 221 (P): CA 61.629 61.629 66.350 -4.721 RESID 221 (P): CB 31.107 31.107 30.045 1.062 RESID 222 (P): HA 4.401 4.401 4.258 0.143 RESID 222 (P): C 174.879 174.879 177.222 -2.343 RESID 222 (P): CA 63.236 63.236 64.478 -1.242 RESID 222 (P): CB 32.283 32.283 31.838 0.445 RESID 223 (G): N 108.858 108.858 106.614 2.244 RESID 223 (G): C 171.515 171.515 173.962 -2.447 RESID 223 (G): CA 45.372 45.372 44.733 0.639 RESID 223 (G): H 8.399 8.399 8.150 0.249 RESID 224 (L): N 121.511 121.511 124.580 -3.069 RESID 224 (L): HA 4.355 4.355 4.675 -0.320 RESID 224 (L): C 174.390 174.390 176.059 -1.669 RESID 224 (L): CA 55.296 55.296 56.577 -1.281 RESID 224 (L): CB 42.614 42.614 42.919 -0.305 RESID 224 (L): H 8.077 8.077 8.236 -0.159 RESID 225 (D): N 121.091 121.091 114.388 6.703 RESID 225 (D): HA 4.604 4.604 4.581 0.023 RESID 225 (D): C 172.452 172.452 175.081 -2.629 RESID 225 (D): CA 54.462 54.462 54.076 0.386 RESID 225 (D): CB 41.353 41.353 41.769 -0.416 RESID 225 (D): H 8.411 8.411 8.210 0.201 N HA C CA CB H RESID 53 (G): 1.333 ----- -1.905 0.252 ----- -0.200 RESID 54 (F): 0.463 -0.224 -2.746 2.333 -0.531 0.240 RESID 55 (P): ----- -0.097 -1.381 1.168 2.372 ----- RESID 56 (T): -0.782 -0.001 -2.767 -1.356 0.980 0.401 RESID 57 (S): -4.442 -0.195 -2.095 0.596 -0.711 -0.105 RESID 58 (E): -3.275 -0.229 -2.398 1.307 0.529 -0.368 RESID 59 (D): -6.890 -0.158 -2.483 -0.242 1.141 -0.411 RESID 60 (F): -1.248 -0.329 -1.813 0.905 -0.665 0.338 RESID 61 (T): 3.420 0.046 -2.657 0.866 0.616 -0.222 RESID 62 (P): ----- -0.414 -2.531 0.381 -0.467 ----- RESID 63 (K): 1.335 -0.159 -2.163 -0.107 0.378 -0.181 RESID 64 (E): 1.325 -0.215 -2.273 1.119 2.620 0.305 RESID 65 (G): -2.096 ----- -3.108 -0.427 ----- -0.020 RESID 66 (S): 1.566 0.014 -2.124 1.371 -1.290 0.848 RESID 67 (P): ----- -0.022 -2.078 -0.854 -0.020 ----- RESID 68 (Y): 5.755 0.247 -2.633 1.140 1.176 0.590 RESID 69 (E): -2.345 -0.010 -4.799 -1.081 0.348 -0.993 RESID 70 (A): 2.567 0.056 -3.524 0.134 -0.017 0.412 RESID 71 (P): ----- -0.143 -4.191 -2.135 0.294 ----- RESID 72 (V): 5.926 0.100 -3.052 -1.026 1.262 0.251 RESID 73 (Y): 5.431 0.178 -3.769 -0.675 0.801 0.569 RESID 74 (I): 4.502 0.093 -3.881 -0.782 0.723 -0.201 RESID 75 (P): ----- -0.120 -1.844 -0.859 0.297 ----- RESID 76 (E): 1.650 -0.271 -2.226 1.539 -0.583 0.452 RESID 77 (D): 2.424 -0.330 -2.497 0.238 -0.682 -0.156 RESID 78 (I): 2.423 -0.085 -2.747 0.451 1.587 0.019 RESID 79 (P): ----- -0.229 -2.698 0.007 -0.288 ----- RESID 80 (I): 1.585 -0.649 -3.507 0.717 2.672 -0.116 RESID 81 (P): ----- -0.287 -4.121 0.857 0.226 ----- RESID 82 (A): -5.919 0.174 -4.215 -0.686 -0.163 -0.232 RESID 83 (D): -4.038 0.020 -4.719 -2.552 0.039 -0.298 RESID 84 (F): 1.608 0.622 -4.651 -0.023 2.507 0.763 RESID 85 (E): -7.395 0.061 -2.753 -0.194 1.410 0.304 RESID 86 (L): -4.535 0.970 -1.508 -0.679 -1.012 -0.076 RESID 87 (R): -3.521 -0.120 -1.454 0.527 0.680 0.062 RESID 88 (E): -0.459 -0.419 -3.164 1.711 -0.111 0.012 RESID 89 (S): 2.050 -1.142 ----- -2.381 -1.521 0.441 RESID 90 (S): ----- ----- -1.630 3.012 0.350 0.363 RESID 91 (I): 10.031 ----- ----- -2.899 -1.640 0.726 RESID 92 (P): ----- -0.027 -1.725 0.010 0.101 ----- RESID 93 (G): 1.198 ----- -2.126 0.093 ----- 0.176 RESID 94 (A): -1.795 -0.571 -2.244 1.377 -0.743 0.218 RESID 95 (G): -0.143 ----- -2.777 -0.062 ----- -0.166 RESID 96 (L): 3.953 -0.484 -1.746 0.701 1.427 1.379 RESID 97 (G): 3.846 ----- -3.671 -1.394 ----- 0.652 RESID 98 (V): 4.107 -0.149 -3.144 3.190 -0.425 0.477 RESID 99 (W): 2.016 -0.135 -2.084 0.048 1.025 0.029 RESID 100 (A): -3.623 0.030 0.482 0.805 0.846 0.015 RESID 101 (K): -3.580 0.293 -2.981 -0.088 0.211 0.469 RESID 102 (R): 0.347 0.097 -4.681 -0.837 0.667 0.234 RESID 103 (K): -3.561 0.071 -0.817 1.075 1.042 -0.161 RESID 104 (M): 3.167 -0.530 -3.110 -1.425 0.487 1.108 RESID 105 (E): 4.917 -0.281 -1.531 0.318 -0.688 -0.243 RESID 106 (A): -0.306 -0.486 -2.941 -0.002 -0.556 -0.085 RESID 107 (G): -0.484 ----- -1.712 -0.067 ----- 0.068 RESID 108 (E): 1.350 -0.196 -2.880 3.525 -0.365 0.385 RESID 109 (R): -0.594 0.244 -2.675 0.003 2.330 0.175 RESID 110 (L): 0.441 0.291 -4.090 0.366 2.274 0.399 RESID 111 (G): 2.264 ----- -3.350 -1.116 ----- 0.427 RESID 112 (P): ----- -0.617 ----- -0.422 3.425 ----- RESID 113 (C): -4.799 -0.020 -2.554 -0.742 1.854 0.639 RESID 114 (V): 5.619 -0.227 ----- 1.621 -2.178 1.133 RESID 115 (V): -0.523 -0.019 -2.149 -0.479 -1.015 -1.287 RESID 116 (V): 5.870 0.906 -2.653 -3.163 3.305 -0.708 RESID 117 (P): ----- 0.084 -3.272 -1.835 0.083 ----- RESID 118 (R): 5.667 -0.277 -1.495 2.111 0.319 0.475 RESID 119 (A): 3.053 -0.223 -2.388 0.656 -0.255 0.085 RESID 120 (A): 1.822 -0.000 -2.620 0.015 1.261 -0.308 RESID 121 (A): -5.790 0.094 -2.407 -0.883 -0.234 -0.314 RESID 122 (K): 3.080 -0.245 -2.742 1.609 -0.251 0.942 RESID 123 (E): 2.102 -0.008 -3.415 -1.886 0.267 -0.185 RESID 124 (T): 2.014 0.039 -2.050 -0.779 1.016 -0.058 RESID 125 (D): 0.790 -0.484 -3.384 -1.827 -0.326 0.412 RESID 126 (F): 1.501 -0.688 -2.211 0.743 -2.727 -0.180 RESID 127 (G): 3.602 ----- -3.806 0.794 ----- 0.342 RESID 128 (W): 0.927 0.130 -0.952 -0.686 0.644 -1.007 RESID 129 (E): 6.241 -0.125 -2.496 1.228 1.120 0.826 RESID 130 (Q): 2.728 -0.178 -3.512 0.328 -1.636 0.581 RESID 131 (I): 4.922 -0.345 -1.432 1.290 -0.701 -0.602 RESID 132 (L): 6.424 -0.605 -1.413 0.190 -2.875 -0.110 RESID 133 (T): 1.870 -0.254 -3.001 -0.881 1.272 -0.103 RESID 134 (D): -0.332 0.150 -3.394 -1.446 0.580 0.255 RESID 135 (V): 3.074 0.524 -1.264 -1.376 2.396 -0.433 RESID 136 (E): 5.971 -0.090 -2.565 1.269 -0.342 0.647 RESID 137 (V): 7.032 -0.076 -2.156 -1.012 0.945 0.011 RESID 138 (S): 3.550 -0.262 -2.481 -0.182 0.338 0.686 RESID 139 (P): ----- 0.391 -2.537 0.420 0.231 ----- RESID 140 (Q): -3.337 0.092 -3.215 0.342 0.373 0.430 RESID 141 (E): 4.548 0.350 -2.725 -1.185 2.169 -0.225 RESID 142 (G): 3.175 ----- -3.257 0.772 ----- -0.038 RESID 143 (C): 0.095 0.620 -2.203 -3.042 1.528 0.017 RESID 144 (I): 0.559 0.294 -2.393 -2.240 2.124 0.247 RESID 145 (T): -0.490 -0.236 -2.785 -0.344 -0.235 0.088 RESID 146 (K): 3.621 -0.129 -2.770 -0.675 -0.419 0.098 RESID 147 (I): 1.134 0.207 -1.694 -0.911 1.307 -0.133 RESID 148 (S): -1.509 -0.277 -1.773 1.203 -2.099 -0.052 RESID 149 (E): -1.437 -0.014 -2.554 0.065 0.407 -0.244 RESID 150 (D): -5.538 -0.048 -3.093 -1.328 -0.489 -0.462 RESID 151 (L): 5.055 0.041 -1.510 0.403 -0.096 0.499 RESID 152 (G): 2.499 ----- -2.589 0.647 ----- 0.176 RESID 153 (S): -0.644 -0.268 -2.791 -0.456 -0.475 0.039 RESID 154 (E): 4.474 -0.203 -0.908 0.449 -0.857 0.213 RESID 155 (K): 1.268 -0.254 -2.377 0.642 1.630 0.050 RESID 156 (F): 0.433 0.389 -2.902 -2.396 0.697 -0.170 RESID 157 (C): 4.942 0.390 -2.869 -0.396 2.256 -0.065 RESID 158 (V): 1.575 0.110 -3.688 -1.833 0.900 0.034 RESID 159 (D): 5.085 -0.073 -2.171 -0.960 -1.173 -0.247 RESID 160 (A): 4.873 -0.073 -1.496 0.088 0.030 0.272 RESID 161 (N): -4.358 -0.550 -2.321 1.170 2.512 -0.456 RESID 162 (Q): 2.523 -0.242 -2.545 0.014 -0.568 0.061 RESID 163 (A): 1.899 -0.772 -0.613 2.561 -1.303 0.444 RESID 164 (G): -1.844 ----- -0.950 -0.120 ----- -0.760 RESID 165 (A): -2.159 -0.341 -1.501 2.378 -0.573 -0.590 RESID 166 (G): 0.172 ----- -3.232 -0.119 ----- -0.112 RESID 167 (S): -0.315 0.043 -2.920 -1.333 0.492 -0.483 RESID 168 (W): 1.844 -0.355 -4.407 0.132 -0.862 -0.361 RESID 169 (L): -1.889 -0.168 -2.637 0.606 0.985 -0.433 RESID 170 (K): -0.665 -0.086 -2.909 0.080 0.397 -0.633 RESID 171 (Y): 1.996 -0.331 -4.315 0.342 -0.685 0.150 RESID 172 (I): -2.901 -0.349 -0.657 1.651 0.877 -0.476 RESID 173 (R): 3.305 -0.358 ----- ----- ----- 1.683 RESID 174 (V): -1.224 0.365 -2.969 -1.959 0.599 -0.625 RESID 175 (A): 0.559 -0.103 -2.960 -0.947 0.507 0.124 RESID 176 (C): -0.160 0.115 -1.808 1.132 1.511 0.681 RESID 177 (S): -0.488 -0.028 -2.496 -0.218 0.368 0.360 RESID 178 (C): ----- -0.313 ----- 0.312 0.365 -0.331 RESID 179 (D): 1.191 -0.117 ----- 0.658 0.083 -0.212 RESID 180 (D): -2.386 -0.156 -2.459 -0.268 0.904 -0.049 RESID 181 (Q): -1.839 -0.382 -2.797 -0.695 0.092 -0.206 RESID 182 (N): -3.253 -0.180 ----- 1.034 0.477 0.514 RESID 183 (L): 2.881 0.115 ----- -0.099 4.419 0.478 RESID 184 (T): -1.254 -0.484 -2.945 -0.688 0.024 1.256 RESID 185 (M): -4.556 0.587 -1.324 -0.141 -0.442 0.306 RESID 186 (C): -1.478 0.158 -3.646 -1.520 0.322 0.491 RESID 187 (Q): -5.851 0.257 -2.182 0.197 0.604 0.059 RESID 188 (I): -1.735 -0.086 -2.414 0.362 1.678 0.012 RESID 189 (S): 0.076 -0.127 ----- 0.130 -0.340 -0.117 RESID 190 (E): 1.712 0.119 -2.141 -0.465 -0.312 -0.093 RESID 191 (Q): -0.184 0.200 -2.592 0.329 2.112 0.544 RESID 192 (I): -3.758 0.744 -3.113 -0.869 1.587 0.237 RESID 193 (Y): -3.167 -0.113 -2.413 0.082 -0.882 0.299 RESID 194 (Y): -4.865 0.619 -2.201 -0.857 1.544 0.278 RESID 195 (K): -1.905 -0.234 -2.092 0.847 0.120 1.183 RESID 196 (V): 3.971 0.090 -0.979 2.824 -0.637 0.917 RESID 197 (I): 3.578 0.137 -3.703 -0.125 0.868 -0.275 RESID 198 (K): 4.119 0.029 -5.729 1.119 0.948 0.230 RESID 199 (D): -1.980 0.140 -2.230 0.576 -0.299 -0.305 RESID 200 (I): -1.018 -0.252 -1.506 1.990 0.113 1.176 RESID 201 (E): -1.888 0.077 -4.200 -1.061 -0.127 -0.022 RESID 202 (P): ----- -0.380 -1.742 -0.738 -1.063 ----- RESID 203 (G): 1.069 ----- -1.507 0.048 ----- 0.560 RESID 204 (E): -0.417 0.106 -2.369 1.267 -0.485 0.216 RESID 205 (E): -0.757 -1.252 -1.125 0.977 -2.062 -0.833 RESID 206 (L): 3.579 -0.315 -2.698 2.975 -1.157 0.363 RESID 207 (L): 0.296 0.974 ----- 0.091 4.520 1.121 RESID 208 (V): 3.051 0.662 -0.806 -0.425 -0.225 0.333 RESID 209 (H): -1.674 -0.682 ----- 3.276 4.569 -1.151 RESID 210 (V): -2.335 -0.165 ----- 0.722 -0.388 -0.102 RESID 211 (K): -2.067 0.368 -2.737 -2.084 2.109 -0.661 RESID 212 (E): 3.542 -0.231 -3.257 0.440 -0.824 0.424 RESID 213 (G): 0.430 ----- -1.664 0.335 ----- -0.099 RESID 214 (V): -2.699 -0.423 -1.527 -1.370 -0.889 0.092 RESID 215 (Y): 6.594 -0.010 -2.230 -3.844 0.822 0.340 RESID 216 (P): ----- -0.156 -3.368 0.840 -0.095 ----- RESID 217 (L): 4.327 0.016 -3.157 0.122 1.563 -0.207 RESID 218 (G): 3.368 ----- -3.488 0.112 ----- 0.893 RESID 219 (T): -0.303 -0.205 -3.194 0.896 1.891 0.508 RESID 220 (V): -0.413 0.361 -3.880 -1.579 2.193 0.507 RESID 221 (P): ----- 0.160 ----- -4.721 1.062 ----- RESID 222 (P): ----- 0.143 -2.343 -1.242 0.445 ----- RESID 223 (G): 2.244 ----- -2.447 0.639 ----- 0.249 RESID 224 (L): -3.069 -0.320 -1.669 -1.281 -0.305 -0.159 RESID 225 (D): 6.703 0.023 -2.629 0.386 -0.416 0.201 DATA CS_STAT_INFO N RMS: 3.341 ppm Count: 156 Average Difference: -0.724 +/- 3.272 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 188 Average Difference: 0.045 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 2.731 ppm Count: 160 Average Difference: 2.566 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 173 Average Difference: 0.015 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 157 Average Difference: -0.401 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 158 Average Difference: -0.120 +/- 0.490 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.418 0.012 RESID 52 (S): C 172.144 172.144 176.132 -3.988 RESID 52 (S): CA 58.527 58.527 59.603 -1.076 RESID 52 (S): CB 63.946 63.946 63.719 0.227 RESID 53 (G): N 110.774 110.774 110.043 0.731 RESID 53 (G): C 170.744 170.744 172.594 -1.850 RESID 53 (G): CA 45.110 45.110 44.537 0.573 RESID 53 (G): H 8.471 8.471 8.585 -0.114 RESID 54 (F): N 120.775 120.775 120.427 0.348 RESID 54 (F): HA 4.640 4.640 4.786 -0.146 RESID 54 (F): C 171.437 171.437 173.554 -2.117 RESID 54 (F): CA 55.790 55.790 54.197 1.593 RESID 54 (F): CB 39.224 39.224 40.726 -1.502 RESID 54 (F): H 8.047 8.047 7.607 0.440 RESID 55 (P): HA 4.479 4.479 4.504 -0.025 RESID 55 (P): C 174.390 174.390 176.674 -2.284 RESID 55 (P): CA 63.452 63.452 63.901 -0.449 RESID 55 (P): CB 32.207 32.207 31.446 0.761 RESID 56 (T): N 113.925 113.925 117.357 -3.432 RESID 56 (T): HA 4.340 4.340 4.067 0.273 RESID 56 (T): C 172.146 172.146 174.813 -2.667 RESID 56 (T): CA 61.752 61.752 63.368 -1.616 RESID 56 (T): CB 70.179 70.179 67.505 2.674 RESID 56 (T): H 8.264 8.264 8.489 -0.225 RESID 57 (S): N 117.375 117.375 114.390 2.985 RESID 57 (S): HA 4.438 4.438 4.544 -0.106 RESID 57 (S): C 172.095 172.095 174.310 -2.215 RESID 57 (S): CA 58.676 58.676 58.796 -0.120 RESID 57 (S): CB 63.957 63.957 64.024 -0.067 RESID 57 (S): H 8.323 8.323 8.517 -0.194 RESID 58 (E): N 122.504 122.504 120.725 1.779 RESID 58 (E): HA 4.233 4.233 4.470 -0.237 RESID 58 (E): C 173.336 173.336 174.705 -1.369 RESID 58 (E): CA 56.854 56.854 55.644 1.210 RESID 58 (E): CB 30.463 30.463 30.800 -0.337 RESID 58 (E): H 8.449 8.449 7.715 0.734 RESID 59 (D): N 120.563 120.563 118.401 2.162 RESID 59 (D): HA 4.521 4.521 4.396 0.125 RESID 59 (D): C 173.225 173.225 175.112 -1.887 RESID 59 (D): CA 54.406 54.406 54.523 -0.117 RESID 59 (D): CB 41.335 41.335 40.471 0.864 RESID 59 (D): H 8.167 8.167 8.692 -0.525 RESID 60 (F): N 120.793 120.793 122.608 -1.815 RESID 60 (F): HA 4.626 4.626 4.490 0.136 RESID 60 (F): C 172.838 172.838 174.724 -1.886 RESID 60 (F): CA 57.735 57.735 58.038 -0.303 RESID 60 (F): CB 39.727 39.727 38.090 1.637 RESID 60 (F): H 8.088 8.088 8.627 -0.539 RESID 61 (T): N 119.640 119.640 117.368 2.272 RESID 61 (T): HA 4.491 4.491 4.306 0.185 RESID 61 (T): C 169.676 169.676 172.384 -2.708 RESID 61 (T): CA 59.981 59.981 62.473 -2.492 RESID 61 (T): CB 70.028 70.028 68.953 1.075 RESID 61 (T): H 8.018 8.018 7.966 0.052 RESID 62 (P): HA 4.329 4.329 4.446 -0.117 RESID 62 (P): C 174.240 174.240 176.044 -1.804 RESID 62 (P): CA 63.183 63.183 63.208 -0.025 RESID 62 (P): CB 32.342 32.342 31.193 1.149 RESID 63 (K): N 122.264 122.264 121.626 0.638 RESID 63 (K): HA 4.272 4.272 4.249 0.023 RESID 63 (K): C 174.038 174.038 176.934 -2.896 RESID 63 (K): CA 56.222 56.222 56.659 -0.437 RESID 63 (K): CB 33.296 33.296 32.623 0.673 RESID 63 (K): H 8.444 8.444 8.176 0.268 RESID 64 (E): N 122.351 122.351 121.892 0.459 RESID 64 (E): HA 4.258 4.258 4.396 -0.138 RESID 64 (E): C 174.233 174.233 176.276 -2.043 RESID 64 (E): CA 56.873 56.873 56.162 0.711 RESID 64 (E): CB 30.414 30.414 28.460 1.954 RESID 64 (E): H 8.480 8.480 8.413 0.067 RESID 65 (G): N 110.469 110.469 109.313 1.156 RESID 65 (G): C 171.200 171.200 173.452 -2.252 RESID 65 (G): CA 45.165 45.165 44.997 0.168 RESID 65 (G): H 8.469 8.469 7.963 0.506 RESID 66 (S): N 116.744 116.744 115.324 1.420 RESID 66 (S): HA 4.764 4.764 4.957 -0.193 RESID 66 (S): C 170.460 170.460 173.017 -2.557 RESID 66 (S): CA 56.478 56.478 58.071 -1.593 RESID 66 (S): CB 63.693 63.693 63.303 0.390 RESID 66 (S): H 8.201 8.201 8.105 0.096 RESID 67 (P): HA 4.386 4.386 4.223 0.163 RESID 67 (P): C 173.857 173.857 175.866 -2.009 RESID 67 (P): CA 63.281 63.281 64.589 -1.308 RESID 67 (P): CB 32.098 32.098 32.012 0.086 RESID 68 (Y): N 120.095 120.095 113.123 6.972 RESID 68 (Y): HA 4.492 4.492 4.845 -0.353 RESID 68 (Y): C 172.715 172.715 176.865 -4.150 RESID 68 (Y): CA 58.093 58.093 56.857 1.236 RESID 68 (Y): CB 39.015 39.015 41.151 -2.136 RESID 68 (Y): H 8.082 8.082 7.624 0.458 RESID 69 (E): N 123.930 123.930 118.909 5.021 RESID 69 (E): HA 4.215 4.215 3.863 0.352 RESID 69 (E): C 172.254 172.254 175.441 -3.187 RESID 69 (E): CA 55.675 55.675 59.041 -3.366 RESID 69 (E): CB 31.093 31.093 29.642 1.451 RESID 69 (E): H 7.923 7.923 9.538 -1.615 RESID 70 (A): N 127.077 127.077 120.768 6.309 RESID 70 (A): HA 4.451 4.451 4.038 0.413 RESID 70 (A): C 172.765 172.765 175.833 -3.068 RESID 70 (A): CA 50.567 50.567 51.957 -1.390 RESID 70 (A): CB 18.263 18.263 17.635 0.628 RESID 70 (A): H 8.181 8.181 8.123 0.058 RESID 71 (P): HA 4.359 4.359 4.076 0.283 RESID 71 (P): C 173.821 173.821 177.450 -3.629 RESID 71 (P): CA 62.961 62.961 65.163 -2.202 RESID 71 (P): CB 32.176 32.176 32.118 0.057 RESID 72 (V): N 120.354 120.354 116.328 4.026 RESID 72 (V): HA 4.016 4.016 3.819 0.197 RESID 72 (V): C 172.842 172.842 176.099 -3.257 RESID 72 (V): CA 62.143 62.143 63.156 -1.013 RESID 72 (V): CB 33.027 33.027 31.753 1.274 RESID 72 (V): H 8.086 8.086 8.029 0.057 RESID 73 (Y): N 125.130 125.130 117.549 7.581 RESID 73 (Y): HA 4.618 4.618 4.622 -0.004 RESID 73 (Y): C 171.991 171.991 174.878 -2.887 RESID 73 (Y): CA 57.616 57.616 56.605 1.011 RESID 73 (Y): CB 39.321 39.321 40.050 -0.729 RESID 73 (Y): H 8.282 8.282 7.856 0.426 RESID 74 (I): N 126.556 126.556 122.238 4.318 RESID 74 (I): HA 4.371 4.371 4.207 0.164 RESID 74 (I): C 171.383 171.383 175.703 -4.320 RESID 74 (I): CA 58.034 58.034 59.823 -1.789 RESID 74 (I): CB 38.997 38.997 38.082 0.915 RESID 74 (I): H 8.070 8.070 8.519 -0.449 RESID 75 (P): HA 4.200 4.200 4.297 -0.097 RESID 75 (P): C 174.350 174.350 176.411 -2.061 RESID 75 (P): CA 63.424 63.424 63.908 -0.484 RESID 75 (P): CB 32.296 32.296 31.828 0.468 RESID 76 (E): N 120.037 120.037 119.789 0.248 RESID 76 (E): HA 4.190 4.190 4.393 -0.203 RESID 76 (E): C 173.531 173.531 175.380 -1.849 RESID 76 (E): CA 57.027 57.027 55.645 1.382 RESID 76 (E): CB 30.427 30.427 30.622 -0.195 RESID 76 (E): H 8.437 8.437 7.761 0.676 RESID 77 (D): N 120.575 120.575 117.417 3.158 RESID 77 (D): HA 4.588 4.588 4.624 -0.036 RESID 77 (D): C 173.044 173.044 175.137 -2.093 RESID 77 (D): CA 54.336 54.336 53.844 0.492 RESID 77 (D): CB 41.020 41.020 40.752 0.268 RESID 77 (D): H 8.335 8.335 8.608 -0.273 RESID 78 (I): N 122.111 122.111 119.362 2.749 RESID 78 (I): HA 4.455 4.455 4.498 -0.043 RESID 78 (I): C 171.247 171.247 174.203 -2.956 RESID 78 (I): CA 58.394 58.394 57.469 0.925 RESID 78 (I): CB 39.184 39.184 37.858 1.326 RESID 78 (I): H 7.719 7.719 7.382 0.337 RESID 79 (P): HA 4.463 4.463 4.600 -0.137 RESID 79 (P): C 173.022 173.022 176.295 -3.273 RESID 79 (P): CA 62.999 62.999 62.403 0.596 RESID 79 (P): CB 31.525 31.525 32.761 -1.236 RESID 80 (I): N 123.157 123.157 117.762 5.395 RESID 80 (I): HA 4.274 4.274 4.676 -0.402 RESID 80 (I): C 170.580 170.580 173.837 -3.257 RESID 80 (I): CA 57.508 57.508 56.880 0.628 RESID 80 (I): CB 41.706 41.706 38.021 3.685 RESID 80 (I): H 8.064 8.064 7.872 0.192 RESID 81 (P): HA 4.302 4.302 4.821 -0.519 RESID 81 (P): C 173.267 173.267 177.820 -4.553 RESID 81 (P): CA 63.302 63.302 62.749 0.553 RESID 81 (P): CB 32.515 32.515 32.395 0.120 RESID 82 (A): N 120.041 120.041 124.546 -4.505 RESID 82 (A): HA 4.109 4.109 3.793 0.316 RESID 82 (A): C 174.993 174.993 177.523 -2.530 RESID 82 (A): CA 54.203 54.203 54.542 -0.339 RESID 82 (A): CB 18.889 18.889 18.860 0.029 RESID 82 (A): H 8.198 8.198 8.662 -0.464 RESID 83 (D): N 112.789 112.789 115.658 -2.869 RESID 83 (D): HA 4.058 4.058 4.243 -0.185 RESID 83 (D): C 170.378 170.378 175.504 -5.126 RESID 83 (D): CA 54.467 54.467 56.393 -1.926 RESID 83 (D): CB 40.043 40.043 40.570 -0.527 RESID 83 (D): H 7.979 7.979 7.995 -0.016 RESID 84 (F): N 116.398 116.398 115.615 0.783 RESID 84 (F): HA 5.321 5.321 4.699 0.622 RESID 84 (F): C 170.082 170.082 174.735 -4.653 RESID 84 (F): CA 55.924 55.924 56.313 -0.390 RESID 84 (F): CB 43.805 43.805 41.729 2.076 RESID 84 (F): H 7.815 7.815 7.461 0.354 RESID 85 (E): N 114.685 114.685 120.705 -6.020 RESID 85 (E): HA 4.749 4.749 4.639 0.110 RESID 85 (E): C 171.666 171.666 174.432 -2.766 RESID 85 (E): CA 54.438 54.438 54.769 -0.331 RESID 85 (E): CB 33.788 33.788 34.037 -0.249 RESID 85 (E): H 8.975 8.975 8.836 0.139 RESID 86 (L): N 123.010 123.010 125.958 -2.948 RESID 86 (L): HA 5.643 5.643 4.689 0.954 RESID 86 (L): C 174.140 174.140 175.225 -1.085 RESID 86 (L): CA 53.490 53.490 54.607 -1.117 RESID 86 (L): CB 43.065 43.065 44.094 -1.029 RESID 86 (L): H 8.676 8.676 8.552 0.124 RESID 87 (R): N 119.397 119.397 122.883 -3.486 RESID 87 (R): HA 4.443 4.443 4.593 -0.150 RESID 87 (R): C 173.059 173.059 174.597 -1.538 RESID 87 (R): CA 55.249 55.249 55.098 0.151 RESID 87 (R): CB 32.472 32.472 31.641 0.831 RESID 87 (R): H 8.625 8.625 8.481 0.144 RESID 88 (E): N 124.841 124.841 124.298 0.543 RESID 88 (E): HA 4.040 4.040 4.627 -0.587 RESID 88 (E): C 173.449 173.449 175.965 -2.516 RESID 88 (E): CA 59.203 59.203 57.351 1.852 RESID 88 (E): CB 30.222 30.222 29.951 0.271 RESID 88 (E): H 8.901 8.901 8.921 -0.020 RESID 89 (S): N 120.127 120.127 120.687 -0.560 RESID 89 (S): HA 3.839 3.839 4.743 -0.904 RESID 89 (S): CA 56.325 56.325 58.390 -2.065 RESID 89 (S): CB 63.971 63.971 64.409 -0.438 RESID 89 (S): H 9.243 9.243 8.861 0.382 RESID 90 (S): C 172.661 172.661 174.764 -2.103 RESID 90 (S): CA 60.661 60.661 58.854 1.807 RESID 90 (S): CB 64.349 64.349 63.993 0.355 RESID 90 (S): H 8.819 8.819 8.330 0.489 RESID 91 (I): N 128.603 128.603 117.214 11.389 RESID 91 (I): CA 56.852 56.852 59.880 -3.027 RESID 91 (I): CB 35.456 35.456 37.046 -1.590 RESID 91 (I): H 9.136 9.136 8.497 0.639 RESID 92 (P): HA 4.363 4.363 4.471 -0.108 RESID 92 (P): C 175.824 175.824 178.192 -2.368 RESID 92 (P): CA 64.222 64.222 64.070 0.152 RESID 92 (P): CB 31.742 31.742 31.624 0.118 RESID 93 (G): N 112.339 112.339 113.481 -1.142 RESID 93 (G): C 172.267 172.267 174.989 -2.722 RESID 93 (G): CA 45.870 45.870 46.326 -0.456 RESID 93 (G): H 8.867 8.867 8.818 0.049 RESID 94 (A): N 122.525 122.525 124.814 -2.289 RESID 94 (A): HA 4.183 4.183 4.636 -0.453 RESID 94 (A): C 174.910 174.910 177.216 -2.306 RESID 94 (A): CA 54.196 54.196 53.009 1.187 RESID 94 (A): CB 19.762 19.762 20.136 -0.374 RESID 94 (A): H 7.717 7.717 7.496 0.221 RESID 95 (G): N 105.191 105.191 106.011 -0.820 RESID 95 (G): C 170.989 170.989 173.432 -2.443 RESID 95 (G): CA 44.292 44.292 45.045 -0.753 RESID 95 (G): H 8.240 8.240 7.977 0.263 RESID 96 (L): N 123.649 123.649 120.225 3.424 RESID 96 (L): HA 4.108 4.108 4.340 -0.232 RESID 96 (L): C 173.988 173.988 176.450 -2.462 RESID 96 (L): CA 55.745 55.745 55.638 0.107 RESID 96 (L): CB 43.589 43.589 42.327 1.262 RESID 96 (L): H 8.738 8.738 7.489 1.249 RESID 97 (G): N 109.780 109.780 106.587 3.193 RESID 97 (G): C 169.167 169.167 172.613 -3.446 RESID 97 (G): CA 43.700 43.700 44.700 -1.000 RESID 97 (G): H 8.817 8.817 8.403 0.414 RESID 98 (V): N 118.981 118.981 117.543 1.438 RESID 98 (V): HA 4.758 4.758 4.728 0.030 RESID 98 (V): C 171.337 171.337 175.234 -3.897 RESID 98 (V): CA 62.239 62.239 60.006 2.233 RESID 98 (V): CB 33.959 33.959 33.917 0.042 RESID 98 (V): H 8.789 8.789 8.117 0.672 RESID 99 (W): N 127.030 127.030 126.604 0.426 RESID 99 (W): HA 5.021 5.021 5.200 -0.179 RESID 99 (W): C 173.710 173.710 175.974 -2.264 RESID 99 (W): CA 55.577 55.577 56.063 -0.486 RESID 99 (W): CB 30.688 30.688 29.732 0.956 RESID 99 (W): H 9.475 9.475 8.859 0.616 RESID 100 (A): N 124.398 124.398 128.108 -3.710 RESID 100 (A): HA 4.596 4.596 4.451 0.145 RESID 100 (A): C 177.712 177.712 177.631 0.081 RESID 100 (A): CA 53.541 53.541 52.182 1.359 RESID 100 (A): CB 19.977 19.977 19.184 0.793 RESID 100 (A): H 8.891 8.891 8.789 0.102 RESID 101 (K): N 120.235 120.235 123.005 -2.770 RESID 101 (K): HA 4.503 4.503 4.159 0.344 RESID 101 (K): C 172.284 172.284 176.345 -4.061 RESID 101 (K): CA 56.091 56.091 57.356 -1.265 RESID 101 (K): CB 32.425 32.425 32.631 -0.206 RESID 101 (K): H 8.691 8.691 8.332 0.359 RESID 102 (R): N 116.561 116.561 116.398 0.163 RESID 102 (R): HA 4.602 4.602 4.473 0.129 RESID 102 (R): C 169.909 169.909 173.968 -4.059 RESID 102 (R): CA 53.700 53.700 53.685 0.015 RESID 102 (R): CB 32.645 32.645 32.710 -0.065 RESID 102 (R): H 7.701 7.701 7.220 0.481 RESID 103 (K): N 118.794 118.794 120.944 -2.150 RESID 103 (K): HA 4.626 4.626 4.485 0.141 RESID 103 (K): C 174.856 174.856 175.625 -0.769 RESID 103 (K): CA 56.208 56.208 54.971 1.237 RESID 103 (K): CB 33.104 33.104 32.046 1.058 RESID 103 (K): H 8.233 8.233 8.445 -0.212 RESID 104 (M): N 126.735 126.735 125.140 1.595 RESID 104 (M): HA 4.761 4.761 4.814 -0.053 RESID 104 (M): C 172.149 172.149 176.089 -3.940 RESID 104 (M): CA 53.856 53.856 55.883 -2.027 RESID 104 (M): CB 35.235 35.235 34.524 0.711 RESID 104 (M): H 9.428 9.428 8.569 0.859 RESID 105 (E): N 122.936 122.936 119.493 3.443 RESID 105 (E): HA 4.487 4.487 4.758 -0.272 RESID 105 (E): C 173.409 173.409 175.384 -1.975 RESID 105 (E): CA 54.831 54.831 54.568 0.263 RESID 105 (E): CB 32.214 32.214 34.727 -2.513 RESID 105 (E): H 9.056 9.056 9.658 -0.602 RESID 106 (A): N 122.378 122.378 123.252 -0.874 RESID 106 (A): HA 3.587 3.587 4.021 -0.434 RESID 106 (A): C 175.534 175.534 177.993 -2.459 RESID 106 (A): CA 53.751 53.751 53.200 0.551 RESID 106 (A): CB 17.499 17.499 18.740 -1.241 RESID 106 (A): H 8.491 8.491 8.597 -0.106 RESID 107 (G): N 111.815 111.815 111.900 -0.085 RESID 107 (G): C 172.387 172.387 174.149 -1.762 RESID 107 (G): CA 44.818 44.818 44.910 -0.092 RESID 107 (G): H 8.969 8.969 8.753 0.216 RESID 108 (E): N 121.862 121.862 120.436 1.426 RESID 108 (E): HA 4.209 4.209 4.402 -0.193 RESID 108 (E): C 172.323 172.323 175.198 -2.875 RESID 108 (E): CA 59.041 59.041 55.652 3.389 RESID 108 (E): CB 30.801 30.801 31.119 -0.318 RESID 108 (E): H 7.978 7.978 7.633 0.345 RESID 109 (R): N 120.380 120.380 119.666 0.714 RESID 109 (R): HA 5.452 5.452 5.527 -0.075 RESID 109 (R): C 172.971 172.971 175.617 -2.646 RESID 109 (R): CA 54.884 54.884 54.865 0.019 RESID 109 (R): CB 34.180 34.180 33.416 0.764 RESID 109 (R): H 8.607 8.607 8.369 0.238 RESID 110 (L): N 122.879 122.879 120.489 2.390 RESID 110 (L): HA 5.020 5.020 4.930 0.090 RESID 110 (L): C 172.972 172.972 176.970 -3.998 RESID 110 (L): CA 53.961 53.961 52.637 1.324 RESID 110 (L): CB 45.416 45.416 44.270 1.146 RESID 110 (L): H 9.389 9.389 8.999 0.390 RESID 111 (G): N 108.477 108.477 106.055 2.422 RESID 111 (G): C 168.520 168.520 171.539 -3.019 RESID 111 (G): CA 43.599 43.599 44.500 -0.901 RESID 111 (G): H 8.877 8.877 8.297 0.580 RESID 112 (P): HA 3.858 3.858 4.428 -0.570 RESID 112 (P): CA 62.473 62.473 62.305 0.168 RESID 112 (P): CB 35.305 35.305 32.543 2.762 RESID 113 (C): N 118.717 118.717 119.338 -0.621 RESID 113 (C): HA 4.290 4.290 4.518 -0.228 RESID 113 (C): C 171.349 171.349 173.883 -2.534 RESID 113 (C): CA 58.331 58.331 58.257 0.074 RESID 113 (C): CB 28.656 28.656 27.634 1.022 RESID 113 (C): H 8.701 8.701 7.861 0.840 RESID 114 (V): N 122.343 122.343 115.923 6.420 RESID 114 (V): HA 4.142 4.142 4.647 -0.505 RESID 114 (V): CA 62.188 62.188 61.769 0.419 RESID 114 (V): CB 32.921 32.921 32.550 0.372 RESID 114 (V): H 8.237 8.237 7.697 0.540 RESID 115 (V): N 123.058 123.058 117.556 5.502 RESID 115 (V): HA 4.139 4.139 4.548 -0.409 RESID 115 (V): C 172.743 172.743 176.160 -3.417 RESID 115 (V): CA 61.879 61.879 60.724 1.155 RESID 115 (V): CB 33.370 33.370 30.455 2.915 RESID 115 (V): H 8.049 8.049 7.500 0.549 RESID 116 (V): N 124.810 124.810 121.232 3.578 RESID 116 (V): HA 4.390 4.390 3.889 0.501 RESID 116 (V): C 171.398 171.398 174.568 -3.170 RESID 116 (V): CA 59.689 59.689 62.392 -2.703 RESID 116 (V): CB 33.203 33.203 30.229 2.974 RESID 116 (V): H 8.253 8.253 8.110 0.143 RESID 117 (P): HA 4.354 4.354 4.532 -0.178 RESID 117 (P): C 173.835 173.835 176.722 -2.887 RESID 117 (P): CA 62.992 62.992 63.846 -0.854 RESID 117 (P): CB 32.213 32.213 32.482 -0.269 RESID 118 (R): N 121.257 121.257 117.195 4.062 RESID 118 (R): HA 4.225 4.225 4.595 -0.370 RESID 118 (R): C 173.724 173.724 175.405 -1.681 RESID 118 (R): CA 56.202 56.202 54.850 1.352 RESID 118 (R): CB 31.270 31.270 32.434 -1.164 RESID 118 (R): H 8.287 8.287 8.132 0.155 RESID 119 (A): N 124.909 124.909 123.612 1.297 RESID 119 (A): HA 4.240 4.240 4.371 -0.131 RESID 119 (A): C 174.636 174.636 176.104 -1.468 RESID 119 (A): CA 52.548 52.548 51.866 0.682 RESID 119 (A): CB 19.435 19.435 17.187 2.248 RESID 119 (A): H 8.344 8.344 8.497 -0.153 RESID 120 (A): N 123.145 123.145 124.180 -1.035 RESID 120 (A): HA 4.237 4.237 4.613 -0.376 RESID 120 (A): C 174.814 174.814 175.587 -0.773 RESID 120 (A): CA 52.503 52.503 51.496 1.007 RESID 120 (A): CB 19.607 19.607 20.947 -1.340 RESID 120 (A): H 8.144 8.144 7.604 0.540 RESID 121 (A): N 122.898 122.898 124.737 -1.839 RESID 121 (A): HA 4.276 4.276 4.659 -0.383 RESID 121 (A): C 174.877 174.877 175.897 -1.020 RESID 121 (A): CA 52.526 52.526 52.300 0.226 RESID 121 (A): CB 19.652 19.652 20.436 -0.784 RESID 121 (A): H 8.175 8.175 8.233 -0.058 RESID 122 (K): N 120.199 120.199 122.277 -2.078 RESID 122 (K): HA 4.288 4.288 4.530 -0.242 RESID 122 (K): C 174.079 174.079 176.801 -2.722 RESID 122 (K): CA 56.340 56.340 55.836 0.504 RESID 122 (K): CB 33.465 33.465 34.216 -0.751 RESID 122 (K): H 8.270 8.270 8.398 -0.128 RESID 123 (E): N 121.574 121.574 120.042 1.532 RESID 123 (E): HA 4.149 4.149 4.301 -0.152 RESID 123 (E): C 174.001 174.001 177.698 -3.697 RESID 123 (E): CA 57.163 57.163 58.551 -1.388 RESID 123 (E): CB 30.195 30.195 30.334 -0.139 RESID 123 (E): H 8.510 8.510 8.761 -0.251 RESID 124 (T): N 112.720 112.720 111.559 1.161 RESID 124 (T): HA 4.237 4.237 4.495 -0.258 RESID 124 (T): C 171.486 171.486 175.838 -4.352 RESID 124 (T): CA 61.710 61.710 62.587 -0.877 RESID 124 (T): CB 69.961 69.961 69.337 0.624 RESID 124 (T): H 7.874 7.874 7.756 0.118 RESID 125 (D): N 122.220 122.220 121.522 0.698 RESID 125 (D): HA 4.531 4.531 4.398 0.133 RESID 125 (D): C 173.272 173.272 178.107 -4.835 RESID 125 (D): CA 54.486 54.486 58.132 -3.646 RESID 125 (D): CB 41.310 41.310 40.666 0.644 RESID 125 (D): H 8.138 8.138 8.604 -0.466 RESID 126 (F): N 120.262 120.262 116.247 4.015 RESID 126 (F): HA 4.494 4.494 4.021 0.473 RESID 126 (F): C 173.581 173.581 175.122 -1.541 RESID 126 (F): CA 58.198 58.198 60.148 -1.950 RESID 126 (F): CB 39.511 39.511 38.617 0.894 RESID 126 (F): H 8.129 8.129 8.031 0.098 RESID 127 (G): N 110.244 110.244 108.032 2.212 RESID 127 (G): C 171.544 171.544 174.151 -2.607 RESID 127 (G): CA 45.653 45.653 44.420 1.233 RESID 127 (G): H 8.274 8.274 8.094 0.180 RESID 128 (W): N 120.677 120.677 120.213 0.464 RESID 128 (W): HA 4.583 4.583 4.602 -0.019 RESID 128 (W): C 173.767 173.767 175.057 -1.290 RESID 128 (W): CA 57.759 57.759 59.136 -1.377 RESID 128 (W): CB 29.746 29.746 28.599 1.147 RESID 128 (W): H 7.854 7.854 8.878 -1.024 RESID 129 (E): N 121.560 121.560 115.148 6.412 RESID 129 (E): HA 4.104 4.104 4.172 -0.068 RESID 129 (E): C 173.635 173.635 178.020 -4.385 RESID 129 (E): CA 57.240 57.240 56.486 0.754 RESID 129 (E): CB 30.324 30.324 29.614 0.710 RESID 129 (E): H 8.399 8.399 6.964 1.435 RESID 130 (Q): N 120.507 120.507 116.564 3.943 RESID 130 (Q): HA 4.217 4.217 4.225 -0.008 RESID 130 (Q): C 173.104 173.104 176.133 -3.029 RESID 130 (Q): CA 56.195 56.195 56.350 -0.155 RESID 130 (Q): CB 29.658 29.658 31.391 -1.733 RESID 130 (Q): H 8.117 8.117 7.436 0.681 RESID 131 (I): N 121.917 121.917 115.600 6.317 RESID 131 (I): HA 4.127 4.127 4.328 -0.201 RESID 131 (I): C 173.479 173.479 173.875 -0.396 RESID 131 (I): CA 61.418 61.418 59.991 1.427 RESID 131 (I): CB 38.753 38.753 39.182 -0.429 RESID 131 (I): H 8.043 8.043 8.383 -0.340 RESID 132 (L): N 125.652 125.652 118.544 7.108 RESID 132 (L): HA 4.435 4.435 5.015 -0.580 RESID 132 (L): C 174.619 174.619 175.683 -1.064 RESID 132 (L): CA 55.161 55.161 55.021 0.140 RESID 132 (L): CB 42.404 42.404 45.651 -3.248 RESID 132 (L): H 8.266 8.266 8.054 0.212 RESID 133 (T): N 114.237 114.237 113.741 0.496 RESID 133 (T): HA 4.231 4.231 4.420 -0.189 RESID 133 (T): C 171.483 171.483 174.551 -3.068 RESID 133 (T): CA 61.850 61.850 62.174 -0.324 RESID 133 (T): CB 70.011 70.011 69.284 0.727 RESID 133 (T): H 8.031 8.031 8.482 -0.451 RESID 134 (D): N 122.360 122.360 122.428 -0.068 RESID 134 (D): HA 4.616 4.616 4.607 0.009 RESID 134 (D): C 173.418 173.418 176.101 -2.683 RESID 134 (D): CA 54.601 54.601 55.351 -0.750 RESID 134 (D): CB 41.288 41.288 41.520 -0.232 RESID 134 (D): H 8.288 8.288 7.889 0.399 RESID 135 (V): N 119.071 119.071 118.624 0.447 RESID 135 (V): HA 4.105 4.105 3.739 0.366 RESID 135 (V): C 173.372 173.372 174.662 -1.290 RESID 135 (V): CA 62.340 62.340 63.414 -1.074 RESID 135 (V): CB 33.053 33.053 30.807 2.246 RESID 135 (V): H 7.934 7.934 8.078 -0.144 RESID 136 (E): N 124.266 124.266 118.317 5.949 RESID 136 (E): HA 4.293 4.293 4.312 -0.019 RESID 136 (E): C 173.594 173.594 176.685 -3.091 RESID 136 (E): CA 56.651 56.651 55.417 1.234 RESID 136 (E): CB 30.613 30.613 30.469 0.144 RESID 136 (E): H 8.385 8.385 7.635 0.750 RESID 137 (V): N 121.477 121.477 118.572 2.905 RESID 137 (V): HA 4.126 4.126 3.991 0.135 RESID 137 (V): C 173.356 173.356 176.101 -2.745 RESID 137 (V): CA 62.187 62.187 63.831 -1.644 RESID 137 (V): CB 33.140 33.140 31.846 1.294 RESID 137 (V): H 8.139 8.139 8.297 -0.158 RESID 138 (S): N 120.905 120.905 117.529 3.376 RESID 138 (S): HA 4.342 4.342 4.626 -0.284 RESID 138 (S): C 170.251 170.251 172.898 -2.647 RESID 138 (S): CA 56.286 56.286 56.601 -0.315 RESID 138 (S): CB 63.474 63.474 63.981 -0.507 RESID 138 (S): H 8.429 8.429 8.080 0.349 RESID 139 (P): HA 4.410 4.410 4.489 -0.079 RESID 139 (P): C 174.425 174.425 176.250 -1.825 RESID 139 (P): CA 63.588 63.588 63.156 0.432 RESID 139 (P): CB 32.235 32.235 31.757 0.478 RESID 140 (Q): N 120.148 120.148 124.855 -4.707 RESID 140 (Q): HA 4.269 4.269 4.059 0.210 RESID 140 (Q): C 173.522 173.522 176.558 -3.036 RESID 140 (Q): CA 56.195 56.195 57.764 -1.569 RESID 140 (Q): CB 29.695 29.695 29.288 0.406 RESID 140 (Q): H 8.407 8.407 8.708 -0.301 RESID 141 (E): N 121.906 121.906 116.020 5.886 RESID 141 (E): HA 4.255 4.255 3.919 0.336 RESID 141 (E): C 174.411 174.411 175.300 -0.889 RESID 141 (E): CA 57.066 57.066 56.730 0.336 RESID 141 (E): CB 30.239 30.239 29.506 0.733 RESID 141 (E): H 8.372 8.372 7.782 0.590 RESID 142 (G): N 109.893 109.893 105.367 4.526 RESID 142 (G): C 171.415 171.415 173.752 -2.337 RESID 142 (G): CA 45.483 45.483 44.525 0.958 RESID 142 (G): H 8.439 8.439 7.880 0.559 RESID 143 (C): N 118.750 118.750 118.800 -0.050 RESID 143 (C): HA 4.523 4.523 4.299 0.224 RESID 143 (C): C 172.064 172.064 174.964 -2.900 RESID 143 (C): CA 58.616 58.616 61.932 -3.316 RESID 143 (C): CB 28.303 28.303 27.016 1.287 RESID 143 (C): H 8.129 8.129 8.259 -0.130 RESID 144 (I): N 123.351 123.351 120.326 3.025 RESID 144 (I): HA 4.242 4.242 4.044 0.198 RESID 144 (I): C 173.736 173.736 175.194 -1.458 RESID 144 (I): CA 61.464 61.464 62.257 -0.793 RESID 144 (I): CB 38.870 38.870 37.863 1.007 RESID 144 (I): H 8.283 8.283 7.752 0.531 RESID 145 (T): N 119.093 119.093 116.912 2.181 RESID 145 (T): HA 4.311 4.311 4.449 -0.138 RESID 145 (T): C 171.494 171.494 174.184 -2.690 RESID 145 (T): CA 62.220 62.220 61.707 0.513 RESID 145 (T): CB 69.808 69.808 69.450 0.358 RESID 145 (T): H 8.223 8.223 7.936 0.287 RESID 146 (K): N 124.629 124.629 124.363 0.266 RESID 146 (K): HA 4.374 4.374 4.339 0.035 RESID 146 (K): C 173.611 173.611 176.808 -3.197 RESID 146 (K): CA 56.308 56.308 56.976 -0.668 RESID 146 (K): CB 33.454 33.454 32.947 0.507 RESID 146 (K): H 8.297 8.297 8.601 -0.304 RESID 147 (I): N 122.693 122.693 119.202 3.491 RESID 147 (I): HA 4.176 4.176 4.109 0.067 RESID 147 (I): C 173.623 173.623 176.185 -2.562 RESID 147 (I): CA 61.363 61.363 60.439 0.924 RESID 147 (I): CB 38.938 38.938 38.052 0.886 RESID 147 (I): H 8.246 8.246 7.728 0.518 RESID 148 (S): N 119.456 119.456 116.136 3.320 RESID 148 (S): HA 4.436 4.436 4.549 -0.113 RESID 148 (S): C 171.932 171.932 174.289 -2.357 RESID 148 (S): CA 58.526 58.526 58.249 0.277 RESID 148 (S): CB 64.030 64.030 64.158 -0.128 RESID 148 (S): H 8.302 8.302 8.429 -0.127 RESID 149 (E): N 123.074 123.074 119.235 3.839 RESID 149 (E): HA 4.266 4.266 4.474 -0.208 RESID 149 (E): C 173.430 173.430 175.584 -2.154 RESID 149 (E): CA 56.990 56.990 55.217 1.773 RESID 149 (E): CB 30.644 30.644 30.187 0.457 RESID 149 (E): H 8.458 8.458 8.353 0.105 RESID 150 (D): N 120.974 120.974 116.796 4.178 RESID 150 (D): HA 4.594 4.594 4.606 -0.012 RESID 150 (D): C 173.710 173.710 175.910 -2.200 RESID 150 (D): CA 54.358 54.358 53.041 1.317 RESID 150 (D): CB 41.292 41.292 41.093 0.199 RESID 150 (D): H 8.335 8.335 8.174 0.161 RESID 151 (L): N 123.113 123.113 120.720 2.393 RESID 151 (L): HA 4.282 4.282 4.204 0.078 RESID 151 (L): C 175.545 175.545 177.625 -2.080 RESID 151 (L): CA 55.707 55.707 55.511 0.196 RESID 151 (L): CB 42.160 42.160 42.570 -0.410 RESID 151 (L): H 8.232 8.232 7.558 0.674 RESID 152 (G): N 109.218 109.218 106.859 2.359 RESID 152 (G): C 171.965 171.965 174.959 -2.994 RESID 152 (G): CA 45.758 45.758 45.917 -0.159 RESID 152 (G): H 8.459 8.459 8.304 0.155 RESID 153 (S): N 115.453 115.453 115.745 -0.292 RESID 153 (S): HA 4.400 4.400 4.468 -0.068 RESID 153 (S): C 172.166 172.166 174.946 -2.780 RESID 153 (S): CA 58.773 58.773 59.261 -0.489 RESID 153 (S): CB 64.029 64.029 63.495 0.534 RESID 153 (S): H 8.101 8.101 8.189 -0.088 RESID 154 (E): N 122.670 122.670 120.419 2.251 RESID 154 (E): HA 4.238 4.238 4.444 -0.206 RESID 154 (E): C 173.872 173.872 176.062 -2.190 RESID 154 (E): CA 57.202 57.202 56.000 1.202 RESID 154 (E): CB 30.209 30.209 30.200 0.009 RESID 154 (E): H 8.544 8.544 7.905 0.639 RESID 155 (K): N 121.098 121.098 119.133 1.965 RESID 155 (K): HA 4.217 4.217 3.801 0.416 RESID 155 (K): C 173.533 173.533 174.621 -1.088 RESID 155 (K): CA 56.645 56.645 56.166 0.479 RESID 155 (K): CB 33.184 33.184 31.696 1.488 RESID 155 (K): H 8.129 8.129 8.303 -0.174 RESID 156 (F): N 120.374 120.374 114.793 5.581 RESID 156 (F): HA 4.639 4.639 4.164 0.475 RESID 156 (F): C 172.778 172.778 175.206 -2.428 RESID 156 (F): CA 57.750 57.750 58.292 -0.542 RESID 156 (F): CB 39.923 39.923 37.505 2.418 RESID 156 (F): H 8.115 8.115 7.901 0.214 RESID 157 (C): N 121.137 121.137 117.729 3.408 RESID 157 (C): HA 4.517 4.517 4.455 0.062 RESID 157 (C): C 171.695 171.695 174.270 -2.575 RESID 157 (C): CA 58.322 58.322 60.128 -1.806 RESID 157 (C): CB 28.452 28.452 28.804 -0.352 RESID 157 (C): H 8.217 8.217 8.573 -0.356 RESID 158 (V): N 122.426 122.426 120.018 2.408 RESID 158 (V): HA 4.066 4.066 3.683 0.383 RESID 158 (V): C 173.053 173.053 176.273 -3.220 RESID 158 (V): CA 62.512 62.512 65.279 -2.767 RESID 158 (V): CB 33.068 33.068 31.143 1.925 RESID 158 (V): H 8.245 8.245 8.319 -0.074 RESID 159 (D): N 123.630 123.630 119.478 4.152 RESID 159 (D): HA 4.585 4.585 4.715 -0.130 RESID 159 (D): C 173.728 173.728 176.468 -2.740 RESID 159 (D): CA 54.344 54.344 54.765 -0.421 RESID 159 (D): CB 41.618 41.618 43.554 -1.936 RESID 159 (D): H 8.302 8.302 8.619 -0.317 RESID 160 (A): N 125.219 125.219 121.252 3.967 RESID 160 (A): HA 4.213 4.213 4.452 -0.239 RESID 160 (A): C 175.395 175.395 177.084 -1.689 RESID 160 (A): CA 53.357 53.357 53.053 0.304 RESID 160 (A): CB 19.170 19.170 19.200 -0.030 RESID 160 (A): H 8.337 8.337 7.918 0.419 RESID 161 (N): N 116.445 116.445 120.382 -3.937 RESID 161 (N): HA 4.653 4.653 5.132 -0.479 RESID 161 (N): C 173.038 173.038 175.942 -2.904 RESID 161 (N): CA 53.804 53.804 52.999 0.805 RESID 161 (N): CB 38.993 38.993 36.949 2.045 RESID 161 (N): H 8.413 8.413 8.714 -0.301 RESID 162 (Q): N 119.852 119.852 118.100 1.752 RESID 162 (Q): HA 4.283 4.283 4.248 0.035 RESID 162 (Q): C 173.449 173.449 175.032 -1.583 RESID 162 (Q): CA 56.338 56.338 58.004 -1.666 RESID 162 (Q): CB 29.469 29.469 29.437 0.032 RESID 162 (Q): H 8.093 8.093 8.100 -0.007 RESID 163 (A): N 124.311 124.311 119.949 4.362 RESID 163 (A): HA 4.294 4.294 5.022 -0.728 RESID 163 (A): C 175.716 175.716 177.090 -1.374 RESID 163 (A): CA 53.327 53.327 50.907 2.420 RESID 163 (A): CB 19.322 19.322 21.529 -2.207 RESID 163 (A): H 8.287 8.287 7.655 0.632 RESID 164 (G): N 107.761 107.761 108.313 -0.552 RESID 164 (G): C 171.927 171.927 174.001 -2.074 RESID 164 (G): CA 45.689 45.689 44.250 1.439 RESID 164 (G): H 8.357 8.357 9.022 -0.665 RESID 165 (A): N 123.681 123.681 126.997 -3.316 RESID 165 (A): HA 4.290 4.290 4.425 -0.135 RESID 165 (A): C 175.624 175.624 177.663 -2.039 RESID 165 (A): CA 53.518 53.518 51.139 2.379 RESID 165 (A): CB 19.295 19.295 18.300 0.995 RESID 165 (A): H 8.203 8.203 7.890 0.313 RESID 166 (G): N 106.409 106.409 110.285 -3.876 RESID 166 (G): C 172.334 172.334 175.821 -3.487 RESID 166 (G): CA 45.586 45.586 47.001 -1.415 RESID 166 (G): H 8.459 8.459 8.385 0.074 RESID 167 (S): N 116.445 116.445 117.114 -0.669 RESID 167 (S): HA 4.280 4.280 4.258 0.022 RESID 167 (S): C 172.937 172.937 176.197 -3.260 RESID 167 (S): CA 60.394 60.394 61.801 -1.407 RESID 167 (S): CB 63.792 63.792 63.114 0.678 RESID 167 (S): H 8.067 8.067 8.152 -0.085 RESID 168 (W): N 121.206 121.206 118.759 2.447 RESID 168 (W): HA 4.290 4.290 4.588 -0.298 RESID 168 (W): C 173.360 173.360 176.666 -3.306 RESID 168 (W): CA 58.193 58.193 58.344 -0.151 RESID 168 (W): CB 27.867 27.867 28.855 -0.988 RESID 168 (W): H 8.188 8.188 7.697 0.491 RESID 169 (L): N 119.610 119.610 119.535 0.075 RESID 169 (L): HA 3.184 3.184 3.582 -0.398 RESID 169 (L): C 176.140 176.140 179.243 -3.103 RESID 169 (L): CA 57.390 57.390 56.542 0.848 RESID 169 (L): CB 41.436 41.436 41.390 0.046 RESID 169 (L): H 6.611 6.611 6.682 -0.071 RESID 170 (K): N 116.702 116.702 117.424 -0.722 RESID 170 (K): HA 3.988 3.988 4.162 -0.174 RESID 170 (K): C 173.714 173.714 177.132 -3.418 RESID 170 (K): CA 57.649 57.649 57.507 0.142 RESID 170 (K): CB 31.578 31.578 31.422 0.156 RESID 170 (K): H 7.538 7.538 8.369 -0.831 RESID 171 (Y): N 118.331 118.331 116.447 1.884 RESID 171 (Y): HA 4.151 4.151 4.468 -0.317 RESID 171 (Y): C 171.181 171.181 175.546 -4.365 RESID 171 (Y): CA 59.410 59.410 59.212 0.198 RESID 171 (Y): CB 38.753 38.753 39.128 -0.375 RESID 171 (Y): H 7.541 7.541 7.551 -0.010 RESID 172 (I): N 117.899 117.899 121.444 -3.545 RESID 172 (I): HA 3.853 3.853 4.167 -0.314 RESID 172 (I): C 174.361 174.361 175.216 -0.855 RESID 172 (I): CA 63.362 63.362 61.870 1.492 RESID 172 (I): CB 37.455 37.455 36.725 0.730 RESID 172 (I): H 6.845 6.845 7.416 -0.571 RESID 173 (R): N 130.233 130.233 127.247 2.986 RESID 173 (R): HA 4.298 4.298 4.658 -0.360 RESID 173 (R): H 9.231 9.231 8.140 1.091 RESID 174 (V): N 118.466 118.466 119.473 -1.007 RESID 174 (V): HA 4.353 4.353 3.925 0.428 RESID 174 (V): C 173.392 173.392 175.854 -2.462 RESID 174 (V): CA 60.996 60.996 62.652 -1.656 RESID 174 (V): CB 32.766 32.766 32.645 0.121 RESID 174 (V): H 7.786 7.786 8.459 -0.673 RESID 175 (A): N 127.025 127.025 126.335 0.690 RESID 175 (A): HA 4.157 4.157 4.409 -0.252 RESID 175 (A): C 174.953 174.953 178.163 -3.210 RESID 175 (A): CA 51.798 51.798 52.143 -0.345 RESID 175 (A): CB 20.074 20.074 19.831 0.243 RESID 175 (A): H 8.472 8.472 8.342 0.130 RESID 176 (C): N 119.623 119.623 119.083 0.540 RESID 176 (C): HA 4.415 4.415 4.284 0.131 RESID 176 (C): C 172.459 172.459 174.161 -1.702 RESID 176 (C): CA 60.590 60.590 58.438 2.152 RESID 176 (C): CB 28.088 28.088 26.802 1.286 RESID 176 (C): H 9.365 9.365 8.437 0.928 RESID 177 (S): N 113.602 113.602 114.807 -1.205 RESID 177 (S): HA 4.589 4.589 4.579 0.010 RESID 177 (S): C 171.947 171.947 174.590 -2.643 RESID 177 (S): CA 56.587 56.587 56.558 0.029 RESID 177 (S): CB 65.483 65.483 65.373 0.110 RESID 177 (S): H 8.067 8.067 7.623 0.444 RESID 178 (C): HA 3.963 3.963 4.319 -0.356 RESID 178 (C): CA 60.671 60.671 60.395 0.276 RESID 178 (C): CB 27.058 27.058 27.402 -0.344 RESID 178 (C): H 8.728 8.728 9.056 -0.328 RESID 179 (D): N 120.127 120.127 120.502 -0.375 RESID 179 (D): HA 4.386 4.386 4.547 -0.161 RESID 179 (D): CA 56.665 56.665 56.180 0.485 RESID 179 (D): CB 40.846 40.846 40.222 0.624 RESID 179 (D): H 8.083 8.083 8.688 -0.605 RESID 180 (D): N 115.812 115.812 117.672 -1.860 RESID 180 (D): HA 4.592 4.592 4.834 -0.242 RESID 180 (D): C 172.912 172.912 174.659 -1.747 RESID 180 (D): CA 53.916 53.916 53.822 0.094 RESID 180 (D): CB 41.785 41.785 41.138 0.647 RESID 180 (D): H 7.563 7.563 7.567 -0.004 RESID 181 (Q): N 118.433 118.433 121.155 -2.722 RESID 181 (Q): HA 3.784 3.784 4.235 -0.451 RESID 181 (Q): C 172.582 172.582 175.033 -2.451 RESID 181 (Q): CA 56.333 56.333 56.521 -0.188 RESID 181 (Q): CB 28.935 28.935 29.001 -0.066 RESID 181 (Q): H 7.008 7.008 7.334 -0.326 RESID 182 (N): N 118.522 118.522 121.900 -3.378 RESID 182 (N): HA 4.615 4.615 4.861 -0.246 RESID 182 (N): CA 53.392 53.392 52.502 0.890 RESID 182 (N): CB 39.505 39.505 39.306 0.199 RESID 182 (N): H 8.833 8.833 8.331 0.502 RESID 183 (L): N 119.730 119.730 118.105 1.625 RESID 183 (L): HA 5.054 5.054 5.036 0.018 RESID 183 (L): CA 53.692 53.692 54.341 -0.649 RESID 183 (L): CB 47.653 47.653 43.557 4.096 RESID 183 (L): H 8.068 8.068 7.493 0.575 RESID 184 (T): N 115.683 115.683 116.820 -1.137 RESID 184 (T): HA 4.431 4.431 5.068 -0.637 RESID 184 (T): C 170.257 170.257 173.020 -2.763 RESID 184 (T): CA 59.674 59.674 59.950 -0.276 RESID 184 (T): CB 71.541 71.541 71.746 -0.205 RESID 184 (T): H 9.113 9.113 7.952 1.161 RESID 185 (M): N 123.282 123.282 124.820 -1.538 RESID 185 (M): HA 5.156 5.156 4.630 0.526 RESID 185 (M): C 172.619 172.619 174.043 -1.424 RESID 185 (M): CA 55.632 55.632 54.306 1.326 RESID 185 (M): CB 35.096 35.096 36.286 -1.190 RESID 185 (M): H 8.449 8.449 8.081 0.368 RESID 186 (C): N 120.292 120.292 121.609 -1.317 RESID 186 (C): HA 4.925 4.925 4.792 0.133 RESID 186 (C): C 168.950 168.950 172.939 -3.989 RESID 186 (C): CA 56.433 56.433 57.286 -0.854 RESID 186 (C): CB 31.289 31.289 30.583 0.706 RESID 186 (C): H 9.194 9.194 8.688 0.506 RESID 187 (Q): N 122.693 122.693 124.613 -1.920 RESID 187 (Q): HA 5.298 5.298 4.803 0.495 RESID 187 (Q): C 172.800 172.800 174.803 -2.003 RESID 187 (Q): CA 54.869 54.869 55.316 -0.447 RESID 187 (Q): CB 31.012 31.012 29.864 1.148 RESID 187 (Q): H 8.701 8.701 8.931 -0.230 RESID 188 (I): N 126.644 126.644 127.110 -0.466 RESID 188 (I): HA 4.259 4.259 4.319 -0.060 RESID 188 (I): C 173.465 173.465 175.947 -2.482 RESID 188 (I): CA 61.016 61.016 59.205 1.811 RESID 188 (I): CB 40.103 40.103 37.773 2.330 RESID 188 (I): H 9.013 9.013 9.111 -0.098 RESID 189 (S): N 124.370 124.370 125.092 -0.722 RESID 189 (S): HA 3.955 3.955 4.091 -0.136 RESID 189 (S): CA 59.616 59.616 59.257 0.360 RESID 189 (S): CB 61.866 61.866 62.031 -0.165 RESID 189 (S): H 9.346 9.346 9.334 0.012 RESID 190 (E): N 115.111 115.111 112.506 2.605 RESID 190 (E): HA 3.982 3.982 3.962 0.020 RESID 190 (E): C 172.624 172.624 174.952 -2.328 RESID 190 (E): CA 57.580 57.580 57.732 -0.152 RESID 190 (E): CB 28.437 28.437 28.292 0.145 RESID 190 (E): H 8.668 8.668 8.744 -0.076 RESID 191 (Q): N 118.304 118.304 117.264 1.040 RESID 191 (Q): HA 4.642 4.642 4.514 0.128 RESID 191 (Q): C 171.399 171.399 173.896 -2.497 RESID 191 (Q): CA 54.788 54.788 54.149 0.639 RESID 191 (Q): CB 32.559 32.559 31.749 0.810 RESID 191 (Q): H 7.982 7.982 7.657 0.325 RESID 192 (I): N 121.711 121.711 125.007 -3.296 RESID 192 (I): HA 4.690 4.690 3.958 0.732 RESID 192 (I): C 172.023 172.023 174.872 -2.849 RESID 192 (I): CA 59.866 59.866 60.637 -0.771 RESID 192 (I): CB 38.634 38.634 36.809 1.825 RESID 192 (I): H 8.600 8.600 8.470 0.130 RESID 193 (Y): N 123.373 123.373 126.945 -3.572 RESID 193 (Y): HA 4.842 4.842 5.081 -0.239 RESID 193 (Y): C 172.382 172.382 174.839 -2.457 RESID 193 (Y): CA 56.652 56.652 56.316 0.336 RESID 193 (Y): CB 42.325 42.325 43.277 -0.952 RESID 193 (Y): H 8.824 8.824 8.551 0.273 RESID 194 (Y): N 117.887 117.887 121.601 -3.714 RESID 194 (Y): HA 5.531 5.531 4.846 0.685 RESID 194 (Y): C 172.598 172.598 175.374 -2.776 RESID 194 (Y): CA 55.513 55.513 56.106 -0.593 RESID 194 (Y): CB 40.378 40.378 38.797 1.581 RESID 194 (Y): H 9.007 9.007 9.420 -0.413 RESID 195 (K): N 123.103 123.103 125.286 -2.183 RESID 195 (K): HA 5.191 5.191 5.447 -0.256 RESID 195 (K): C 172.668 172.668 174.873 -2.205 RESID 195 (K): CA 54.606 54.606 53.987 0.619 RESID 195 (K): CB 36.390 36.390 35.649 0.741 RESID 195 (K): H 9.183 9.183 7.975 1.208 RESID 196 (V): N 127.455 127.455 123.148 4.307 RESID 196 (V): HA 4.463 4.463 4.401 0.062 RESID 196 (V): C 176.096 176.096 177.059 -0.963 RESID 196 (V): CA 63.280 63.280 60.351 2.929 RESID 196 (V): CB 32.058 32.058 33.297 -1.238 RESID 196 (V): H 9.069 9.069 8.436 0.633 RESID 197 (I): N 122.707 122.707 120.179 2.528 RESID 197 (I): HA 4.559 4.559 4.170 0.389 RESID 197 (I): C 172.052 172.052 175.470 -3.418 RESID 197 (I): CA 61.542 61.542 61.570 -0.028 RESID 197 (I): CB 39.597 39.597 38.567 1.030 RESID 197 (I): H 8.640 8.640 8.539 0.101 RESID 198 (K): N 121.505 121.505 116.604 4.901 RESID 198 (K): HA 4.540 4.540 4.499 0.041 RESID 198 (K): C 169.146 169.146 174.305 -5.159 RESID 198 (K): CA 54.808 54.808 53.904 0.903 RESID 198 (K): CB 35.295 35.295 34.395 0.900 RESID 198 (K): H 7.667 7.667 7.433 0.234 RESID 199 (D): N 118.530 118.530 121.046 -2.516 RESID 199 (D): HA 4.624 4.624 4.454 0.170 RESID 199 (D): C 173.737 173.737 175.666 -1.929 RESID 199 (D): CA 55.834 55.834 54.990 0.844 RESID 199 (D): CB 40.823 40.823 41.397 -0.574 RESID 199 (D): H 8.183 8.183 8.398 -0.215 RESID 200 (I): N 124.517 124.517 124.347 0.170 RESID 200 (I): HA 4.196 4.196 4.353 -0.157 RESID 200 (I): C 172.934 172.934 174.560 -1.626 RESID 200 (I): CA 61.457 61.457 59.544 1.913 RESID 200 (I): CB 41.101 41.101 41.056 0.045 RESID 200 (I): H 8.867 8.867 7.983 0.884 RESID 201 (E): N 126.092 126.092 128.472 -2.380 RESID 201 (E): HA 4.531 4.531 4.421 0.110 RESID 201 (E): C 170.707 170.707 174.888 -4.181 RESID 201 (E): CA 53.819 53.819 54.945 -1.126 RESID 201 (E): CB 29.076 29.076 29.019 0.057 RESID 201 (E): H 8.614 8.614 8.647 -0.033 RESID 202 (P): HA 3.721 3.721 4.109 -0.388 RESID 202 (P): C 175.467 175.467 177.149 -1.682 RESID 202 (P): CA 63.251 63.251 64.089 -0.838 RESID 202 (P): CB 30.901 30.901 31.952 -1.051 RESID 203 (G): N 110.177 110.177 109.611 0.566 RESID 203 (G): C 171.585 171.585 172.859 -1.274 RESID 203 (G): CA 45.220 45.220 45.244 -0.024 RESID 203 (G): H 8.901 8.901 8.885 0.016 RESID 204 (E): N 119.732 119.732 119.941 -0.209 RESID 204 (E): HA 4.855 4.855 4.884 -0.029 RESID 204 (E): C 172.035 172.035 174.383 -2.348 RESID 204 (E): CA 55.747 55.747 54.340 1.407 RESID 204 (E): CB 31.856 31.856 32.422 -0.566 RESID 204 (E): H 7.792 7.792 7.619 0.173 RESID 205 (E): N 124.742 124.742 125.650 -0.908 RESID 205 (E): HA 3.550 3.550 4.813 -1.263 RESID 205 (E): C 173.941 173.941 175.102 -1.161 RESID 205 (E): CA 56.032 56.032 55.087 0.945 RESID 205 (E): CB 28.944 28.944 30.920 -1.976 RESID 205 (E): H 7.828 7.828 8.985 -1.157 RESID 206 (L): N 130.316 130.316 126.994 3.322 RESID 206 (L): HA 4.338 4.338 4.710 -0.372 RESID 206 (L): C 171.987 171.987 174.861 -2.874 RESID 206 (L): CA 56.335 56.335 53.353 2.982 RESID 206 (L): CB 41.774 41.774 42.823 -1.049 RESID 206 (L): H 8.901 8.901 8.556 0.345 RESID 207 (L): N 124.376 124.376 124.395 -0.019 RESID 207 (L): HA 5.718 5.718 4.801 0.917 RESID 207 (L): CA 53.666 53.666 53.561 0.105 RESID 207 (L): CB 48.044 48.044 43.294 4.750 RESID 207 (L): H 9.386 9.386 8.320 1.066 RESID 208 (V): N 122.377 122.377 119.290 3.087 RESID 208 (V): HA 4.922 4.922 4.260 0.662 RESID 208 (V): C 173.067 173.067 173.963 -0.896 RESID 208 (V): CA 58.885 58.885 59.607 -0.722 RESID 208 (V): CB 35.485 35.485 36.071 -0.586 RESID 208 (V): H 8.586 8.586 8.161 0.425 RESID 209 (H): N 121.738 121.738 123.046 -1.308 RESID 209 (H): HA 4.669 4.669 4.499 0.170 RESID 209 (H): CA 57.335 57.335 55.286 2.049 RESID 209 (H): CB 33.049 33.049 28.312 4.737 RESID 209 (H): H 7.493 7.493 8.628 -1.135 RESID 210 (V): N 122.649 122.649 122.768 -0.119 RESID 210 (V): HA 4.126 4.126 4.366 -0.240 RESID 210 (V): CA 61.717 61.717 59.843 1.874 RESID 210 (V): CB 33.667 33.667 36.256 -2.589 RESID 210 (V): H 7.818 7.818 7.804 0.014 RESID 211 (K): N 125.347 125.347 125.978 -0.631 RESID 211 (K): HA 4.203 4.203 4.109 0.094 RESID 211 (K): C 173.651 173.651 177.269 -3.618 RESID 211 (K): CA 56.847 56.847 59.274 -2.427 RESID 211 (K): CB 33.181 33.181 32.507 0.674 RESID 211 (K): H 8.472 8.472 8.623 -0.151 RESID 212 (E): N 122.227 122.227 116.283 5.944 RESID 212 (E): HA 4.219 4.219 4.183 0.036 RESID 212 (E): C 174.153 174.153 175.960 -1.807 RESID 212 (E): CA 57.040 57.040 56.813 0.227 RESID 212 (E): CB 30.321 30.321 29.667 0.654 RESID 212 (E): H 8.540 8.540 8.304 0.236 RESID 213 (G): N 109.660 109.660 104.785 4.875 RESID 213 (G): C 170.776 170.776 173.141 -2.365 RESID 213 (G): CA 45.483 45.483 45.479 0.004 RESID 213 (G): H 8.331 8.331 7.837 0.494 RESID 214 (V): N 118.747 118.747 124.475 -5.728 RESID 214 (V): HA 4.034 4.034 4.612 -0.578 RESID 214 (V): C 172.551 172.551 174.037 -1.486 RESID 214 (V): CA 62.180 62.180 63.789 -1.609 RESID 214 (V): CB 33.058 33.058 33.247 -0.189 RESID 214 (V): H 7.622 7.622 8.445 -0.823 RESID 215 (Y): N 124.188 124.188 118.689 5.499 RESID 215 (Y): HA 4.841 4.841 4.867 -0.026 RESID 215 (Y): C 171.523 171.523 173.660 -2.137 RESID 215 (Y): CA 55.538 55.538 58.974 -3.436 RESID 215 (Y): CB 38.556 38.556 38.409 0.147 RESID 215 (Y): H 8.234 8.234 8.576 -0.342 RESID 216 (P): HA 4.396 4.396 4.557 -0.161 RESID 216 (P): C 173.693 173.693 177.449 -3.756 RESID 216 (P): CA 63.337 63.337 62.264 1.073 RESID 216 (P): CB 32.156 32.156 32.216 -0.060 RESID 217 (L): N 121.790 121.790 118.964 2.826 RESID 217 (L): HA 4.269 4.269 4.127 0.142 RESID 217 (L): C 175.250 175.250 179.597 -4.347 RESID 217 (L): CA 55.794 55.794 56.664 -0.870 RESID 217 (L): CB 42.285 42.285 40.710 1.575 RESID 217 (L): H 8.181 8.181 8.474 -0.293 RESID 218 (G): N 109.749 109.749 105.578 4.171 RESID 218 (G): C 171.426 171.426 174.769 -3.343 RESID 218 (G): CA 45.467 45.467 46.545 -1.078 RESID 218 (G): H 8.430 8.430 8.663 -0.233 RESID 219 (T): N 113.890 113.890 112.144 1.746 RESID 219 (T): HA 4.129 4.129 4.527 -0.398 RESID 219 (T): C 171.502 171.502 174.609 -3.107 RESID 219 (T): CA 61.997 61.997 61.407 0.590 RESID 219 (T): CB 70.147 70.147 69.296 0.851 RESID 219 (T): H 7.926 7.926 7.791 0.135 RESID 220 (V): N 124.217 124.217 124.707 -0.490 RESID 220 (V): HA 4.345 4.345 4.392 -0.047 RESID 220 (V): C 171.356 171.356 175.175 -3.819 RESID 220 (V): CA 59.847 59.847 59.325 0.522 RESID 220 (V): CB 32.863 32.863 31.195 1.668 RESID 220 (V): H 8.189 8.189 7.739 0.450 RESID 221 (P): HA 4.529 4.529 4.356 0.173 RESID 221 (P): CA 61.629 61.629 65.871 -4.242 RESID 221 (P): CB 31.107 31.107 30.307 0.800 RESID 222 (P): HA 4.401 4.401 4.325 0.076 RESID 222 (P): C 174.879 174.879 177.717 -2.838 RESID 222 (P): CA 63.236 63.236 63.433 -0.197 RESID 222 (P): CB 32.283 32.283 32.006 0.277 RESID 223 (G): N 108.858 108.858 107.739 1.119 RESID 223 (G): C 171.515 171.515 173.227 -1.712 RESID 223 (G): CA 45.372 45.372 44.574 0.798 RESID 223 (G): H 8.399 8.399 7.842 0.557 RESID 224 (L): N 121.511 121.511 120.977 0.534 RESID 224 (L): HA 4.355 4.355 4.804 -0.449 RESID 224 (L): C 174.390 174.390 177.613 -3.223 RESID 224 (L): CA 55.296 55.296 57.616 -2.320 RESID 224 (L): CB 42.614 42.614 42.445 0.169 RESID 224 (L): H 8.077 8.077 8.699 -0.622 RESID 225 (D): N 121.091 121.091 117.512 3.579 RESID 225 (D): HA 4.604 4.604 4.706 -0.102 RESID 225 (D): C 172.452 172.452 176.211 -3.759 RESID 225 (D): CA 54.462 54.462 54.154 0.308 RESID 225 (D): CB 41.353 41.353 41.370 -0.017 RESID 225 (D): H 8.411 8.411 8.495 -0.084 N HA C CA CB H RESID 53 (G): 0.731 ----- -1.850 0.573 ----- -0.114 RESID 54 (F): 0.348 -0.146 -2.117 1.593 -1.502 0.440 RESID 55 (P): ----- -0.025 -2.284 -0.449 0.761 ----- RESID 56 (T): -3.432 0.273 -2.667 -1.616 2.674 -0.225 RESID 57 (S): 2.985 -0.106 -2.215 -0.120 -0.067 -0.194 RESID 58 (E): 1.779 -0.237 -1.369 1.210 -0.337 0.734 RESID 59 (D): 2.162 0.125 -1.887 -0.117 0.864 -0.525 RESID 60 (F): -1.815 0.136 -1.886 -0.303 1.637 -0.539 RESID 61 (T): 2.272 0.185 -2.708 -2.492 1.075 0.052 RESID 62 (P): ----- -0.117 -1.804 -0.025 1.149 ----- RESID 63 (K): 0.638 0.023 -2.896 -0.437 0.673 0.268 RESID 64 (E): 0.459 -0.138 -2.043 0.711 1.954 0.067 RESID 65 (G): 1.156 ----- -2.252 0.168 ----- 0.506 RESID 66 (S): 1.420 -0.193 -2.557 -1.593 0.390 0.096 RESID 67 (P): ----- 0.163 -2.009 -1.308 0.086 ----- RESID 68 (Y): 6.972 -0.353 -4.150 1.236 -2.136 0.458 RESID 69 (E): 5.021 0.352 -3.187 -3.366 1.451 -1.615 RESID 70 (A): 6.309 0.413 -3.068 -1.390 0.628 0.058 RESID 71 (P): ----- 0.283 -3.629 -2.202 0.057 ----- RESID 72 (V): 4.026 0.197 -3.257 -1.013 1.274 0.057 RESID 73 (Y): 7.581 -0.004 -2.887 1.011 -0.729 0.426 RESID 74 (I): 4.318 0.164 -4.320 -1.789 0.915 -0.449 RESID 75 (P): ----- -0.097 -2.061 -0.484 0.468 ----- RESID 76 (E): 0.248 -0.203 -1.849 1.382 -0.195 0.676 RESID 77 (D): 3.158 -0.036 -2.093 0.492 0.268 -0.273 RESID 78 (I): 2.749 -0.043 -2.956 0.925 1.326 0.337 RESID 79 (P): ----- -0.137 -3.273 0.596 -1.236 ----- RESID 80 (I): 5.395 -0.402 -3.257 0.628 3.685 0.192 RESID 81 (P): ----- -0.519 -4.553 0.553 0.120 ----- RESID 82 (A): -4.505 0.316 -2.530 -0.339 0.029 -0.464 RESID 83 (D): -2.869 -0.185 -5.126 -1.926 -0.527 -0.016 RESID 84 (F): 0.783 0.622 -4.653 -0.390 2.076 0.354 RESID 85 (E): -6.020 0.110 -2.766 -0.331 -0.249 0.139 RESID 86 (L): -2.948 0.954 -1.085 -1.117 -1.029 0.124 RESID 87 (R): -3.486 -0.150 -1.538 0.151 0.831 0.144 RESID 88 (E): 0.543 -0.587 -2.516 1.852 0.271 -0.020 RESID 89 (S): -0.560 -0.904 ----- -2.065 -0.438 0.382 RESID 90 (S): ----- ----- -2.103 1.807 0.355 0.489 RESID 91 (I): 11.389 ----- ----- -3.027 -1.590 0.639 RESID 92 (P): ----- -0.108 -2.368 0.152 0.118 ----- RESID 93 (G): -1.142 ----- -2.722 -0.456 ----- 0.049 RESID 94 (A): -2.289 -0.453 -2.306 1.187 -0.374 0.221 RESID 95 (G): -0.820 ----- -2.443 -0.753 ----- 0.263 RESID 96 (L): 3.424 -0.232 -2.462 0.107 1.262 1.249 RESID 97 (G): 3.193 ----- -3.446 -1.000 ----- 0.414 RESID 98 (V): 1.438 0.030 -3.897 2.233 0.042 0.672 RESID 99 (W): 0.426 -0.179 -2.264 -0.486 0.956 0.616 RESID 100 (A): -3.710 0.145 0.081 1.359 0.793 0.102 RESID 101 (K): -2.770 0.344 -4.061 -1.265 -0.206 0.359 RESID 102 (R): 0.163 0.129 -4.059 0.015 -0.065 0.481 RESID 103 (K): -2.150 0.141 -0.769 1.237 1.058 -0.212 RESID 104 (M): 1.595 -0.053 -3.940 -2.027 0.711 0.859 RESID 105 (E): 3.443 -0.272 -1.975 0.263 -2.513 -0.602 RESID 106 (A): -0.874 -0.434 -2.459 0.551 -1.241 -0.106 RESID 107 (G): -0.085 ----- -1.762 -0.092 ----- 0.216 RESID 108 (E): 1.426 -0.193 -2.875 3.389 -0.318 0.345 RESID 109 (R): 0.714 -0.075 -2.646 0.019 0.764 0.238 RESID 110 (L): 2.390 0.090 -3.998 1.324 1.146 0.390 RESID 111 (G): 2.422 ----- -3.019 -0.901 ----- 0.580 RESID 112 (P): ----- -0.570 ----- 0.168 2.762 ----- RESID 113 (C): -0.621 -0.228 -2.534 0.074 1.022 0.840 RESID 114 (V): 6.420 -0.505 ----- 0.419 0.372 0.540 RESID 115 (V): 5.502 -0.409 -3.417 1.155 2.915 0.549 RESID 116 (V): 3.578 0.501 -3.170 -2.703 2.974 0.143 RESID 117 (P): ----- -0.178 -2.887 -0.854 -0.269 ----- RESID 118 (R): 4.062 -0.370 -1.681 1.352 -1.164 0.155 RESID 119 (A): 1.297 -0.131 -1.468 0.682 2.248 -0.153 RESID 120 (A): -1.035 -0.376 -0.773 1.007 -1.340 0.540 RESID 121 (A): -1.839 -0.383 -1.020 0.226 -0.784 -0.058 RESID 122 (K): -2.078 -0.242 -2.722 0.504 -0.751 -0.128 RESID 123 (E): 1.532 -0.152 -3.697 -1.388 -0.139 -0.251 RESID 124 (T): 1.161 -0.258 -4.352 -0.877 0.624 0.118 RESID 125 (D): 0.698 0.133 -4.835 -3.646 0.644 -0.466 RESID 126 (F): 4.015 0.473 -1.541 -1.950 0.894 0.098 RESID 127 (G): 2.212 ----- -2.607 1.233 ----- 0.180 RESID 128 (W): 0.464 -0.019 -1.290 -1.377 1.147 -1.024 RESID 129 (E): 6.412 -0.068 -4.385 0.754 0.710 1.435 RESID 130 (Q): 3.943 -0.008 -3.029 -0.155 -1.733 0.681 RESID 131 (I): 6.317 -0.201 -0.396 1.427 -0.429 -0.340 RESID 132 (L): 7.108 -0.580 -1.064 0.140 -3.248 0.212 RESID 133 (T): 0.496 -0.189 -3.068 -0.324 0.727 -0.451 RESID 134 (D): -0.068 0.009 -2.683 -0.750 -0.232 0.399 RESID 135 (V): 0.447 0.366 -1.290 -1.074 2.246 -0.144 RESID 136 (E): 5.949 -0.019 -3.091 1.234 0.144 0.750 RESID 137 (V): 2.905 0.135 -2.745 -1.644 1.294 -0.158 RESID 138 (S): 3.376 -0.284 -2.647 -0.315 -0.507 0.349 RESID 139 (P): ----- -0.079 -1.825 0.432 0.478 ----- RESID 140 (Q): -4.707 0.210 -3.036 -1.569 0.406 -0.301 RESID 141 (E): 5.886 0.336 -0.889 0.336 0.733 0.590 RESID 142 (G): 4.526 ----- -2.337 0.958 ----- 0.559 RESID 143 (C): -0.050 0.224 -2.900 -3.316 1.287 -0.130 RESID 144 (I): 3.025 0.198 -1.458 -0.793 1.007 0.531 RESID 145 (T): 2.181 -0.138 -2.690 0.513 0.358 0.287 RESID 146 (K): 0.266 0.035 -3.197 -0.668 0.507 -0.304 RESID 147 (I): 3.491 0.067 -2.562 0.924 0.886 0.518 RESID 148 (S): 3.320 -0.113 -2.357 0.277 -0.128 -0.127 RESID 149 (E): 3.839 -0.208 -2.154 1.773 0.457 0.105 RESID 150 (D): 4.178 -0.012 -2.200 1.317 0.199 0.161 RESID 151 (L): 2.393 0.078 -2.080 0.196 -0.410 0.674 RESID 152 (G): 2.359 ----- -2.994 -0.159 ----- 0.155 RESID 153 (S): -0.292 -0.068 -2.780 -0.489 0.534 -0.088 RESID 154 (E): 2.251 -0.206 -2.190 1.202 0.009 0.639 RESID 155 (K): 1.965 0.416 -1.088 0.479 1.488 -0.174 RESID 156 (F): 5.581 0.475 -2.428 -0.542 2.418 0.214 RESID 157 (C): 3.408 0.062 -2.575 -1.806 -0.352 -0.356 RESID 158 (V): 2.408 0.383 -3.220 -2.767 1.925 -0.074 RESID 159 (D): 4.152 -0.130 -2.740 -0.421 -1.936 -0.317 RESID 160 (A): 3.967 -0.239 -1.689 0.304 -0.030 0.419 RESID 161 (N): -3.937 -0.479 -2.904 0.805 2.045 -0.301 RESID 162 (Q): 1.752 0.035 -1.583 -1.666 0.032 -0.007 RESID 163 (A): 4.362 -0.728 -1.374 2.420 -2.207 0.632 RESID 164 (G): -0.552 ----- -2.074 1.439 ----- -0.665 RESID 165 (A): -3.316 -0.135 -2.039 2.379 0.995 0.313 RESID 166 (G): -3.876 ----- -3.487 -1.415 ----- 0.074 RESID 167 (S): -0.669 0.022 -3.260 -1.407 0.678 -0.085 RESID 168 (W): 2.447 -0.298 -3.306 -0.151 -0.988 0.491 RESID 169 (L): 0.075 -0.398 -3.103 0.848 0.046 -0.071 RESID 170 (K): -0.722 -0.174 -3.418 0.142 0.156 -0.831 RESID 171 (Y): 1.884 -0.317 -4.365 0.198 -0.375 -0.010 RESID 172 (I): -3.545 -0.314 -0.855 1.492 0.730 -0.571 RESID 173 (R): 2.986 -0.360 ----- ----- ----- 1.091 RESID 174 (V): -1.007 0.428 -2.462 -1.656 0.121 -0.673 RESID 175 (A): 0.690 -0.252 -3.210 -0.345 0.243 0.130 RESID 176 (C): 0.540 0.131 -1.702 2.152 1.286 0.928 RESID 177 (S): -1.205 0.010 -2.643 0.029 0.110 0.444 RESID 178 (C): ----- -0.356 ----- 0.276 -0.344 -0.328 RESID 179 (D): -0.375 -0.161 ----- 0.485 0.624 -0.605 RESID 180 (D): -1.860 -0.242 -1.747 0.094 0.647 -0.004 RESID 181 (Q): -2.722 -0.451 -2.451 -0.188 -0.066 -0.326 RESID 182 (N): -3.378 -0.246 ----- 0.890 0.199 0.502 RESID 183 (L): 1.625 0.018 ----- -0.649 4.096 0.575 RESID 184 (T): -1.137 -0.637 -2.763 -0.276 -0.205 1.161 RESID 185 (M): -1.538 0.526 -1.424 1.326 -1.190 0.368 RESID 186 (C): -1.317 0.133 -3.989 -0.854 0.706 0.506 RESID 187 (Q): -1.920 0.495 -2.003 -0.447 1.148 -0.230 RESID 188 (I): -0.466 -0.060 -2.482 1.811 2.330 -0.098 RESID 189 (S): -0.722 -0.136 ----- 0.360 -0.165 0.012 RESID 190 (E): 2.605 0.020 -2.328 -0.152 0.145 -0.076 RESID 191 (Q): 1.040 0.128 -2.497 0.639 0.810 0.325 RESID 192 (I): -3.296 0.732 -2.849 -0.771 1.825 0.130 RESID 193 (Y): -3.572 -0.239 -2.457 0.336 -0.952 0.273 RESID 194 (Y): -3.714 0.685 -2.776 -0.593 1.581 -0.413 RESID 195 (K): -2.183 -0.256 -2.205 0.619 0.741 1.208 RESID 196 (V): 4.307 0.062 -0.963 2.929 -1.238 0.633 RESID 197 (I): 2.528 0.389 -3.418 -0.028 1.030 0.101 RESID 198 (K): 4.901 0.041 -5.159 0.903 0.900 0.234 RESID 199 (D): -2.516 0.170 -1.929 0.844 -0.574 -0.215 RESID 200 (I): 0.170 -0.157 -1.626 1.913 0.045 0.884 RESID 201 (E): -2.380 0.110 -4.181 -1.126 0.057 -0.033 RESID 202 (P): ----- -0.388 -1.682 -0.838 -1.051 ----- RESID 203 (G): 0.566 ----- -1.274 -0.024 ----- 0.016 RESID 204 (E): -0.209 -0.029 -2.348 1.407 -0.566 0.173 RESID 205 (E): -0.908 -1.263 -1.161 0.945 -1.976 -1.157 RESID 206 (L): 3.322 -0.372 -2.874 2.982 -1.049 0.345 RESID 207 (L): -0.019 0.917 ----- 0.105 4.750 1.066 RESID 208 (V): 3.087 0.662 -0.896 -0.722 -0.586 0.425 RESID 209 (H): -1.308 0.170 ----- 2.049 4.737 -1.135 RESID 210 (V): -0.119 -0.240 ----- 1.874 -2.589 0.014 RESID 211 (K): -0.631 0.094 -3.618 -2.427 0.674 -0.151 RESID 212 (E): 5.944 0.036 -1.807 0.227 0.654 0.236 RESID 213 (G): 4.875 ----- -2.365 0.004 ----- 0.494 RESID 214 (V): -5.728 -0.578 -1.486 -1.609 -0.189 -0.823 RESID 215 (Y): 5.499 -0.026 -2.137 -3.436 0.147 -0.342 RESID 216 (P): ----- -0.161 -3.756 1.073 -0.060 ----- RESID 217 (L): 2.826 0.142 -4.347 -0.870 1.575 -0.293 RESID 218 (G): 4.171 ----- -3.343 -1.078 ----- -0.233 RESID 219 (T): 1.746 -0.398 -3.107 0.590 0.851 0.135 RESID 220 (V): -0.490 -0.047 -3.819 0.522 1.668 0.450 RESID 221 (P): ----- 0.173 ----- -4.242 0.800 ----- RESID 222 (P): ----- 0.076 -2.838 -0.197 0.277 ----- RESID 223 (G): 1.119 ----- -1.712 0.798 ----- 0.557 RESID 224 (L): 0.534 -0.449 -3.223 -2.320 0.169 -0.622 RESID 225 (D): 3.579 -0.102 -3.759 0.308 -0.017 -0.084 DATA CS_STAT_INFO N RMS: 3.222 ppm Count: 156 Average Difference: -1.140 +/- 3.024 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 188 Average Difference: 0.019 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 2.762 ppm Count: 160 Average Difference: 2.582 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 173 Average Difference: 0.064 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.315 ppm Count: 157 Average Difference: -0.386 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 158 Average Difference: -0.125 +/- 0.482 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.711 -0.281 RESID 52 (S): C 172.144 172.144 175.074 -2.930 RESID 52 (S): CA 58.527 58.527 57.928 0.599 RESID 52 (S): CB 63.946 63.946 63.629 0.317 RESID 53 (G): N 110.774 110.774 113.319 -2.545 RESID 53 (G): C 170.744 170.744 173.720 -2.976 RESID 53 (G): CA 45.110 45.110 44.926 0.184 RESID 53 (G): H 8.471 8.471 8.224 0.247 RESID 54 (F): N 120.775 120.775 120.172 0.603 RESID 54 (F): HA 4.640 4.640 4.353 0.287 RESID 54 (F): C 171.437 171.437 173.240 -1.803 RESID 54 (F): CA 55.790 55.790 56.754 -0.964 RESID 54 (F): CB 39.224 39.224 39.416 -0.192 RESID 54 (F): H 8.047 8.047 8.438 -0.391 RESID 55 (P): HA 4.479 4.479 4.193 0.286 RESID 55 (P): C 174.390 174.390 175.454 -1.064 RESID 55 (P): CA 63.452 63.452 63.718 -0.266 RESID 55 (P): CB 32.207 32.207 31.167 1.040 RESID 56 (T): N 113.925 113.925 120.438 -6.513 RESID 56 (T): HA 4.340 4.340 4.542 -0.202 RESID 56 (T): C 172.146 172.146 173.493 -1.347 RESID 56 (T): CA 61.752 61.752 61.510 0.242 RESID 56 (T): CB 70.179 70.179 70.958 -0.779 RESID 56 (T): H 8.264 8.264 8.000 0.264 RESID 57 (S): N 117.375 117.375 121.229 -3.854 RESID 57 (S): HA 4.438 4.438 4.595 -0.157 RESID 57 (S): C 172.095 172.095 174.086 -1.991 RESID 57 (S): CA 58.676 58.676 57.518 1.158 RESID 57 (S): CB 63.957 63.957 64.643 -0.686 RESID 57 (S): H 8.323 8.323 8.386 -0.063 RESID 58 (E): N 122.504 122.504 123.143 -0.639 RESID 58 (E): HA 4.233 4.233 4.104 0.129 RESID 58 (E): C 173.336 173.336 175.597 -2.261 RESID 58 (E): CA 56.854 56.854 56.147 0.707 RESID 58 (E): CB 30.463 30.463 29.709 0.754 RESID 58 (E): H 8.449 8.449 8.546 -0.097 RESID 59 (D): N 120.563 120.563 124.294 -3.731 RESID 59 (D): HA 4.521 4.521 4.617 -0.096 RESID 59 (D): C 173.225 173.225 176.006 -2.781 RESID 59 (D): CA 54.406 54.406 53.461 0.945 RESID 59 (D): CB 41.335 41.335 41.202 0.133 RESID 59 (D): H 8.167 8.167 8.561 -0.394 RESID 60 (F): N 120.793 120.793 126.673 -5.880 RESID 60 (F): HA 4.626 4.626 4.615 0.011 RESID 60 (F): C 172.838 172.838 175.811 -2.973 RESID 60 (F): CA 57.735 57.735 57.245 0.490 RESID 60 (F): CB 39.727 39.727 37.384 2.343 RESID 60 (F): H 8.088 8.088 8.451 -0.363 RESID 61 (T): N 119.640 119.640 118.217 1.423 RESID 61 (T): HA 4.491 4.491 4.238 0.253 RESID 61 (T): C 169.676 169.676 173.389 -3.713 RESID 61 (T): CA 59.981 59.981 64.460 -4.479 RESID 61 (T): CB 70.028 70.028 67.531 2.497 RESID 61 (T): H 8.018 8.018 7.922 0.096 RESID 62 (P): HA 4.329 4.329 4.508 -0.179 RESID 62 (P): C 174.240 174.240 176.638 -2.398 RESID 62 (P): CA 63.183 63.183 63.368 -0.185 RESID 62 (P): CB 32.342 32.342 32.270 0.071 RESID 63 (K): N 122.264 122.264 121.093 1.171 RESID 63 (K): HA 4.272 4.272 4.293 -0.021 RESID 63 (K): C 174.038 174.038 176.676 -2.638 RESID 63 (K): CA 56.222 56.222 56.678 -0.456 RESID 63 (K): CB 33.296 33.296 32.523 0.773 RESID 63 (K): H 8.444 8.444 8.340 0.104 RESID 64 (E): N 122.351 122.351 121.747 0.604 RESID 64 (E): HA 4.258 4.258 4.329 -0.071 RESID 64 (E): C 174.233 174.233 176.572 -2.339 RESID 64 (E): CA 56.873 56.873 56.591 0.282 RESID 64 (E): CB 30.414 30.414 29.411 1.003 RESID 64 (E): H 8.480 8.480 8.247 0.233 RESID 65 (G): N 110.469 110.469 112.621 -2.152 RESID 65 (G): C 171.200 171.200 172.962 -1.762 RESID 65 (G): CA 45.165 45.165 44.703 0.463 RESID 65 (G): H 8.469 8.469 8.247 0.222 RESID 66 (S): N 116.744 116.744 117.365 -0.621 RESID 66 (S): HA 4.764 4.764 4.765 -0.001 RESID 66 (S): C 170.460 170.460 172.641 -2.181 RESID 66 (S): CA 56.478 56.478 55.855 0.623 RESID 66 (S): CB 63.693 63.693 64.476 -0.783 RESID 66 (S): H 8.201 8.201 8.433 -0.232 RESID 67 (P): HA 4.386 4.386 4.373 0.013 RESID 67 (P): C 173.857 173.857 175.940 -2.083 RESID 67 (P): CA 63.281 63.281 62.776 0.505 RESID 67 (P): CB 32.098 32.098 32.314 -0.216 RESID 68 (Y): N 120.095 120.095 118.103 1.992 RESID 68 (Y): HA 4.492 4.492 4.292 0.200 RESID 68 (Y): C 172.715 172.715 177.166 -4.451 RESID 68 (Y): CA 58.093 58.093 59.276 -1.183 RESID 68 (Y): CB 39.015 39.015 40.334 -1.319 RESID 68 (Y): H 8.082 8.082 8.338 -0.256 RESID 69 (E): N 123.930 123.930 116.928 7.002 RESID 69 (E): HA 4.215 4.215 3.787 0.428 RESID 69 (E): C 172.254 172.254 174.824 -2.570 RESID 69 (E): CA 55.675 55.675 58.742 -3.067 RESID 69 (E): CB 31.093 31.093 29.145 1.948 RESID 69 (E): H 7.923 7.923 8.673 -0.750 RESID 70 (A): N 127.077 127.077 120.181 6.896 RESID 70 (A): HA 4.451 4.451 5.002 -0.551 RESID 70 (A): C 172.765 172.765 174.997 -2.232 RESID 70 (A): CA 50.567 50.567 51.028 -0.461 RESID 70 (A): CB 18.263 18.263 19.927 -1.664 RESID 70 (A): H 8.181 8.181 7.817 0.364 RESID 71 (P): HA 4.359 4.359 4.339 0.020 RESID 71 (P): C 173.821 173.821 177.854 -4.033 RESID 71 (P): CA 62.961 62.961 64.508 -1.547 RESID 71 (P): CB 32.176 32.176 32.453 -0.277 RESID 72 (V): N 120.354 120.354 117.852 2.502 RESID 72 (V): HA 4.016 4.016 3.862 0.154 RESID 72 (V): C 172.842 172.842 176.574 -3.732 RESID 72 (V): CA 62.143 62.143 64.402 -2.259 RESID 72 (V): CB 33.027 33.027 31.600 1.427 RESID 72 (V): H 8.086 8.086 8.274 -0.188 RESID 73 (Y): N 125.130 125.130 117.419 7.711 RESID 73 (Y): HA 4.618 4.618 4.500 0.118 RESID 73 (Y): C 171.991 171.991 175.930 -3.939 RESID 73 (Y): CA 57.616 57.616 58.340 -0.724 RESID 73 (Y): CB 39.321 39.321 38.804 0.517 RESID 73 (Y): H 8.282 8.282 7.759 0.523 RESID 74 (I): N 126.556 126.556 122.441 4.115 RESID 74 (I): HA 4.371 4.371 4.228 0.143 RESID 74 (I): C 171.383 171.383 174.675 -3.292 RESID 74 (I): CA 58.034 58.034 58.917 -0.883 RESID 74 (I): CB 38.997 38.997 38.391 0.606 RESID 74 (I): H 8.070 8.070 8.300 -0.230 RESID 75 (P): HA 4.200 4.200 4.270 -0.070 RESID 75 (P): C 174.350 174.350 176.421 -2.071 RESID 75 (P): CA 63.424 63.424 64.480 -1.056 RESID 75 (P): CB 32.296 32.296 32.031 0.265 RESID 76 (E): N 120.037 120.037 114.692 5.345 RESID 76 (E): HA 4.190 4.190 4.413 -0.223 RESID 76 (E): C 173.531 173.531 174.852 -1.321 RESID 76 (E): CA 57.027 57.027 55.532 1.494 RESID 76 (E): CB 30.427 30.427 32.273 -1.846 RESID 76 (E): H 8.437 8.437 7.569 0.868 RESID 77 (D): N 120.575 120.575 119.077 1.498 RESID 77 (D): HA 4.588 4.588 4.518 0.070 RESID 77 (D): C 173.044 173.044 174.895 -1.851 RESID 77 (D): CA 54.336 54.336 54.634 -0.298 RESID 77 (D): CB 41.020 41.020 40.563 0.457 RESID 77 (D): H 8.335 8.335 8.908 -0.573 RESID 78 (I): N 122.111 122.111 118.534 3.577 RESID 78 (I): HA 4.455 4.455 4.565 -0.110 RESID 78 (I): C 171.247 171.247 174.186 -2.939 RESID 78 (I): CA 58.394 58.394 57.995 0.399 RESID 78 (I): CB 39.184 39.184 37.663 1.522 RESID 78 (I): H 7.719 7.719 7.671 0.048 RESID 79 (P): HA 4.463 4.463 4.707 -0.244 RESID 79 (P): C 173.022 173.022 175.461 -2.439 RESID 79 (P): CA 62.999 62.999 62.878 0.121 RESID 79 (P): CB 31.525 31.525 31.609 -0.084 RESID 80 (I): N 123.157 123.157 120.402 2.755 RESID 80 (I): HA 4.274 4.274 4.666 -0.392 RESID 80 (I): C 170.580 170.580 173.708 -3.128 RESID 80 (I): CA 57.508 57.508 57.090 0.418 RESID 80 (I): CB 41.706 41.706 38.748 2.958 RESID 80 (I): H 8.064 8.064 7.837 0.227 RESID 81 (P): HA 4.302 4.302 4.535 -0.233 RESID 81 (P): C 173.267 173.267 178.211 -4.944 RESID 81 (P): CA 63.302 63.302 62.490 0.812 RESID 81 (P): CB 32.515 32.515 32.234 0.281 RESID 82 (A): N 120.041 120.041 126.565 -6.524 RESID 82 (A): HA 4.109 4.109 3.843 0.266 RESID 82 (A): C 174.993 174.993 178.193 -3.200 RESID 82 (A): CA 54.203 54.203 54.625 -0.422 RESID 82 (A): CB 18.889 18.889 18.629 0.260 RESID 82 (A): H 8.198 8.198 8.689 -0.491 RESID 83 (D): N 112.789 112.789 116.250 -3.461 RESID 83 (D): HA 4.058 4.058 4.239 -0.181 RESID 83 (D): C 170.378 170.378 175.224 -4.846 RESID 83 (D): CA 54.467 54.467 57.466 -2.999 RESID 83 (D): CB 40.043 40.043 40.592 -0.549 RESID 83 (D): H 7.979 7.979 8.067 -0.088 RESID 84 (F): N 116.398 116.398 114.137 2.261 RESID 84 (F): HA 5.321 5.321 4.607 0.714 RESID 84 (F): C 170.082 170.082 175.065 -4.983 RESID 84 (F): CA 55.924 55.924 56.385 -0.460 RESID 84 (F): CB 43.805 43.805 40.795 3.010 RESID 84 (F): H 7.815 7.815 7.159 0.656 RESID 85 (E): N 114.685 114.685 121.508 -6.823 RESID 85 (E): HA 4.749 4.749 4.677 0.072 RESID 85 (E): C 171.666 171.666 174.506 -2.840 RESID 85 (E): CA 54.438 54.438 54.942 -0.504 RESID 85 (E): CB 33.788 33.788 32.547 1.241 RESID 85 (E): H 8.975 8.975 8.893 0.082 RESID 86 (L): N 123.010 123.010 127.010 -4.000 RESID 86 (L): HA 5.643 5.643 4.650 0.993 RESID 86 (L): C 174.140 174.140 176.118 -1.978 RESID 86 (L): CA 53.490 53.490 54.578 -1.088 RESID 86 (L): CB 43.065 43.065 43.393 -0.328 RESID 86 (L): H 8.676 8.676 8.696 -0.020 RESID 87 (R): N 119.397 119.397 125.157 -5.760 RESID 87 (R): HA 4.443 4.443 4.633 -0.190 RESID 87 (R): C 173.059 173.059 174.796 -1.737 RESID 87 (R): CA 55.249 55.249 54.986 0.263 RESID 87 (R): CB 32.472 32.472 32.394 0.078 RESID 87 (R): H 8.625 8.625 8.464 0.161 RESID 88 (E): N 124.841 124.841 125.587 -0.746 RESID 88 (E): HA 4.040 4.040 4.350 -0.310 RESID 88 (E): C 173.449 173.449 176.029 -2.580 RESID 88 (E): CA 59.203 59.203 57.940 1.263 RESID 88 (E): CB 30.222 30.222 29.443 0.779 RESID 88 (E): H 8.901 8.901 8.774 0.127 RESID 89 (S): N 120.127 120.127 118.705 1.422 RESID 89 (S): HA 3.839 3.839 4.891 -1.052 RESID 89 (S): CA 56.325 56.325 58.909 -2.584 RESID 89 (S): CB 63.971 63.971 65.417 -1.446 RESID 89 (S): H 9.243 9.243 8.433 0.810 RESID 90 (S): C 172.661 172.661 174.467 -1.806 RESID 90 (S): CA 60.661 60.661 58.305 2.356 RESID 90 (S): CB 64.349 64.349 63.793 0.556 RESID 90 (S): H 8.819 8.819 8.589 0.230 RESID 91 (I): N 128.603 128.603 119.570 9.033 RESID 91 (I): CA 56.852 56.852 59.561 -2.709 RESID 91 (I): CB 35.456 35.456 37.000 -1.544 RESID 91 (I): H 9.136 9.136 8.403 0.733 RESID 92 (P): HA 4.363 4.363 4.373 -0.010 RESID 92 (P): C 175.824 175.824 177.428 -1.604 RESID 92 (P): CA 64.222 64.222 63.802 0.420 RESID 92 (P): CB 31.742 31.742 31.685 0.057 RESID 93 (G): N 112.339 112.339 113.011 -0.672 RESID 93 (G): C 172.267 172.267 174.264 -1.997 RESID 93 (G): CA 45.870 45.870 45.043 0.827 RESID 93 (G): H 8.867 8.867 8.771 0.096 RESID 94 (A): N 122.525 122.525 123.457 -0.932 RESID 94 (A): HA 4.183 4.183 4.595 -0.412 RESID 94 (A): C 174.910 174.910 176.247 -1.337 RESID 94 (A): CA 54.196 54.196 51.923 2.273 RESID 94 (A): CB 19.762 19.762 21.102 -1.341 RESID 94 (A): H 7.717 7.717 7.605 0.112 RESID 95 (G): N 105.191 105.191 105.712 -0.521 RESID 95 (G): C 170.989 170.989 172.184 -1.195 RESID 95 (G): CA 44.292 44.292 45.390 -1.098 RESID 95 (G): H 8.240 8.240 7.752 0.488 RESID 96 (L): N 123.649 123.649 118.871 4.778 RESID 96 (L): HA 4.108 4.108 4.688 -0.580 RESID 96 (L): C 173.988 173.988 176.209 -2.221 RESID 96 (L): CA 55.745 55.745 54.025 1.720 RESID 96 (L): CB 43.589 43.589 42.279 1.310 RESID 96 (L): H 8.738 8.738 7.762 0.976 RESID 97 (G): N 109.780 109.780 105.566 4.214 RESID 97 (G): C 169.167 169.167 172.504 -3.337 RESID 97 (G): CA 43.700 43.700 45.226 -1.526 RESID 97 (G): H 8.817 8.817 8.124 0.693 RESID 98 (V): N 118.981 118.981 113.939 5.042 RESID 98 (V): HA 4.758 4.758 4.650 0.108 RESID 98 (V): C 171.337 171.337 174.720 -3.383 RESID 98 (V): CA 62.239 62.239 59.925 2.314 RESID 98 (V): CB 33.959 33.959 34.465 -0.506 RESID 98 (V): H 8.789 8.789 7.882 0.907 RESID 99 (W): N 127.030 127.030 125.253 1.777 RESID 99 (W): HA 5.021 5.021 5.079 -0.058 RESID 99 (W): C 173.710 173.710 176.086 -2.376 RESID 99 (W): CA 55.577 55.577 55.772 -0.195 RESID 99 (W): CB 30.688 30.688 29.140 1.548 RESID 99 (W): H 9.475 9.475 9.094 0.381 RESID 100 (A): N 124.398 124.398 127.158 -2.760 RESID 100 (A): HA 4.596 4.596 4.426 0.170 RESID 100 (A): C 177.712 177.712 176.988 0.724 RESID 100 (A): CA 53.541 53.541 52.839 0.702 RESID 100 (A): CB 19.977 19.977 19.396 0.581 RESID 100 (A): H 8.891 8.891 8.634 0.257 RESID 101 (K): N 120.235 120.235 123.446 -3.211 RESID 101 (K): HA 4.503 4.503 4.151 0.352 RESID 101 (K): C 172.284 172.284 174.902 -2.618 RESID 101 (K): CA 56.091 56.091 55.760 0.331 RESID 101 (K): CB 32.425 32.425 32.692 -0.267 RESID 101 (K): H 8.691 8.691 8.639 0.052 RESID 102 (R): N 116.561 116.561 115.666 0.895 RESID 102 (R): HA 4.602 4.602 3.072 1.530 RESID 102 (R): C 169.909 169.909 173.527 -3.618 RESID 102 (R): CA 53.700 53.700 53.487 0.213 RESID 102 (R): CB 32.645 32.645 32.311 0.334 RESID 102 (R): H 7.701 7.701 7.105 0.596 RESID 103 (K): N 118.794 118.794 120.843 -2.049 RESID 103 (K): HA 4.626 4.626 4.357 0.269 RESID 103 (K): C 174.856 174.856 175.992 -1.136 RESID 103 (K): CA 56.208 56.208 55.349 0.859 RESID 103 (K): CB 33.104 33.104 32.254 0.850 RESID 103 (K): H 8.233 8.233 8.074 0.159 RESID 104 (M): N 126.735 126.735 125.532 1.203 RESID 104 (M): HA 4.761 4.761 4.826 -0.065 RESID 104 (M): C 172.149 172.149 175.509 -3.360 RESID 104 (M): CA 53.856 53.856 55.821 -1.965 RESID 104 (M): CB 35.235 35.235 34.354 0.881 RESID 104 (M): H 9.428 9.428 8.375 1.053 RESID 105 (E): N 122.936 122.936 119.678 3.258 RESID 105 (E): HA 4.487 4.487 4.656 -0.169 RESID 105 (E): C 173.409 173.409 175.780 -2.371 RESID 105 (E): CA 54.831 54.831 54.683 0.148 RESID 105 (E): CB 32.214 32.214 33.856 -1.642 RESID 105 (E): H 9.056 9.056 7.945 1.111 RESID 106 (A): N 122.378 122.378 125.892 -3.514 RESID 106 (A): HA 3.587 3.587 4.212 -0.625 RESID 106 (A): C 175.534 175.534 177.635 -2.101 RESID 106 (A): CA 53.751 53.751 53.305 0.446 RESID 106 (A): CB 17.499 17.499 17.911 -0.412 RESID 106 (A): H 8.491 8.491 8.738 -0.247 RESID 107 (G): N 111.815 111.815 112.369 -0.554 RESID 107 (G): C 172.387 172.387 174.252 -1.865 RESID 107 (G): CA 44.818 44.818 44.822 -0.004 RESID 107 (G): H 8.969 8.969 8.591 0.378 RESID 108 (E): N 121.862 121.862 119.959 1.903 RESID 108 (E): HA 4.209 4.209 4.490 -0.281 RESID 108 (E): C 172.323 172.323 174.880 -2.557 RESID 108 (E): CA 59.041 59.041 55.248 3.792 RESID 108 (E): CB 30.801 30.801 31.096 -0.295 RESID 108 (E): H 7.978 7.978 7.681 0.297 RESID 109 (R): N 120.380 120.380 119.409 0.971 RESID 109 (R): HA 5.452 5.452 5.623 -0.171 RESID 109 (R): C 172.971 172.971 175.466 -2.495 RESID 109 (R): CA 54.884 54.884 54.821 0.063 RESID 109 (R): CB 34.180 34.180 32.736 1.444 RESID 109 (R): H 8.607 8.607 8.605 0.002 RESID 110 (L): N 122.879 122.879 121.620 1.259 RESID 110 (L): HA 5.020 5.020 4.785 0.235 RESID 110 (L): C 172.972 172.972 177.445 -4.473 RESID 110 (L): CA 53.961 53.961 53.048 0.913 RESID 110 (L): CB 45.416 45.416 42.996 2.420 RESID 110 (L): H 9.389 9.389 8.896 0.493 RESID 111 (G): N 108.477 108.477 107.429 1.048 RESID 111 (G): C 168.520 168.520 172.056 -3.536 RESID 111 (G): CA 43.599 43.599 44.629 -1.030 RESID 111 (G): H 8.877 8.877 8.503 0.374 RESID 112 (P): HA 3.858 3.858 4.257 -0.399 RESID 112 (P): CA 62.473 62.473 62.504 -0.031 RESID 112 (P): CB 35.305 35.305 31.525 3.780 RESID 113 (C): N 118.717 118.717 121.797 -3.080 RESID 113 (C): HA 4.290 4.290 3.934 0.356 RESID 113 (C): C 171.349 171.349 173.984 -2.635 RESID 113 (C): CA 58.331 58.331 61.806 -3.475 RESID 113 (C): CB 28.656 28.656 27.952 0.704 RESID 113 (C): H 8.701 8.701 8.022 0.679 RESID 114 (V): N 122.343 122.343 115.694 6.649 RESID 114 (V): HA 4.142 4.142 4.141 0.001 RESID 114 (V): CA 62.188 62.188 60.440 1.748 RESID 114 (V): CB 32.921 32.921 34.872 -1.951 RESID 114 (V): H 8.237 8.237 7.025 1.212 RESID 115 (V): N 123.058 123.058 123.813 -0.755 RESID 115 (V): HA 4.139 4.139 4.081 0.058 RESID 115 (V): C 172.743 172.743 175.782 -3.039 RESID 115 (V): CA 61.879 61.879 62.974 -1.095 RESID 115 (V): CB 33.370 33.370 32.634 0.736 RESID 115 (V): H 8.049 8.049 8.722 -0.673 RESID 116 (V): N 124.810 124.810 112.900 11.910 RESID 116 (V): HA 4.390 4.390 4.551 -0.161 RESID 116 (V): C 171.398 171.398 173.119 -1.721 RESID 116 (V): CA 59.689 59.689 59.297 0.392 RESID 116 (V): CB 33.203 33.203 33.232 -0.029 RESID 116 (V): H 8.253 8.253 7.444 0.809 RESID 117 (P): HA 4.354 4.354 4.477 -0.123 RESID 117 (P): C 173.835 173.835 176.078 -2.243 RESID 117 (P): CA 62.992 62.992 62.273 0.719 RESID 117 (P): CB 32.213 32.213 32.839 -0.626 RESID 118 (R): N 121.257 121.257 116.468 4.789 RESID 118 (R): HA 4.225 4.225 4.571 -0.346 RESID 118 (R): C 173.724 173.724 174.394 -0.670 RESID 118 (R): CA 56.202 56.202 54.498 1.704 RESID 118 (R): CB 31.270 31.270 33.965 -2.695 RESID 118 (R): H 8.287 8.287 7.654 0.633 RESID 119 (A): N 124.909 124.909 122.729 2.180 RESID 119 (A): HA 4.240 4.240 4.783 -0.543 RESID 119 (A): C 174.636 174.636 176.174 -1.538 RESID 119 (A): CA 52.548 52.548 51.660 0.888 RESID 119 (A): CB 19.435 19.435 19.376 0.059 RESID 119 (A): H 8.344 8.344 8.564 -0.220 RESID 120 (A): N 123.145 123.145 126.279 -3.134 RESID 120 (A): HA 4.237 4.237 4.333 -0.096 RESID 120 (A): C 174.814 174.814 176.883 -2.069 RESID 120 (A): CA 52.503 52.503 54.118 -1.615 RESID 120 (A): CB 19.607 19.607 19.622 -0.015 RESID 120 (A): H 8.144 8.144 9.285 -1.141 RESID 121 (A): N 122.898 122.898 118.664 4.234 RESID 121 (A): HA 4.276 4.276 4.550 -0.274 RESID 121 (A): C 174.877 174.877 177.864 -2.987 RESID 121 (A): CA 52.526 52.526 52.320 0.206 RESID 121 (A): CB 19.652 19.652 20.474 -0.822 RESID 121 (A): H 8.175 8.175 8.360 -0.185 RESID 122 (K): N 120.199 120.199 119.220 0.979 RESID 122 (K): HA 4.288 4.288 4.563 -0.275 RESID 122 (K): C 174.079 174.079 176.345 -2.266 RESID 122 (K): CA 56.340 56.340 55.108 1.232 RESID 122 (K): CB 33.465 33.465 33.840 -0.375 RESID 122 (K): H 8.270 8.270 8.772 -0.502 RESID 123 (E): N 121.574 121.574 118.666 2.908 RESID 123 (E): HA 4.149 4.149 4.099 0.050 RESID 123 (E): C 174.001 174.001 177.047 -3.046 RESID 123 (E): CA 57.163 57.163 58.807 -1.644 RESID 123 (E): CB 30.195 30.195 29.389 0.806 RESID 123 (E): H 8.510 8.510 8.635 -0.125 RESID 124 (T): N 112.720 112.720 113.074 -0.354 RESID 124 (T): HA 4.237 4.237 4.335 -0.098 RESID 124 (T): C 171.486 171.486 174.619 -3.133 RESID 124 (T): CA 61.710 61.710 61.485 0.225 RESID 124 (T): CB 69.961 69.961 68.472 1.489 RESID 124 (T): H 7.874 7.874 7.974 -0.100 RESID 125 (D): N 122.220 122.220 120.486 1.734 RESID 125 (D): HA 4.531 4.531 4.282 0.249 RESID 125 (D): C 173.272 173.272 175.661 -2.389 RESID 125 (D): CA 54.486 54.486 57.008 -2.522 RESID 125 (D): CB 41.310 41.310 41.030 0.280 RESID 125 (D): H 8.138 8.138 8.256 -0.118 RESID 126 (F): N 120.262 120.262 112.898 7.364 RESID 126 (F): HA 4.494 4.494 4.938 -0.444 RESID 126 (F): C 173.581 173.581 176.089 -2.508 RESID 126 (F): CA 58.198 58.198 55.762 2.436 RESID 126 (F): CB 39.511 39.511 41.329 -1.818 RESID 126 (F): H 8.129 8.129 7.385 0.744 RESID 127 (G): N 110.244 110.244 110.980 -0.736 RESID 127 (G): C 171.544 171.544 174.300 -2.756 RESID 127 (G): CA 45.653 45.653 46.083 -0.430 RESID 127 (G): H 8.274 8.274 8.999 -0.725 RESID 128 (W): N 120.677 120.677 116.996 3.681 RESID 128 (W): HA 4.583 4.583 4.365 0.218 RESID 128 (W): C 173.767 173.767 175.056 -1.289 RESID 128 (W): CA 57.759 57.759 59.105 -1.346 RESID 128 (W): CB 29.746 29.746 29.151 0.595 RESID 128 (W): H 7.854 7.854 8.380 -0.526 RESID 129 (E): N 121.560 121.560 114.065 7.495 RESID 129 (E): HA 4.104 4.104 4.029 0.075 RESID 129 (E): C 173.635 173.635 176.559 -2.924 RESID 129 (E): CA 57.240 57.240 56.543 0.697 RESID 129 (E): CB 30.324 30.324 30.374 -0.050 RESID 129 (E): H 8.399 8.399 7.320 1.079 RESID 130 (Q): N 120.507 120.507 116.564 3.943 RESID 130 (Q): HA 4.217 4.217 4.277 -0.060 RESID 130 (Q): C 173.104 173.104 174.492 -1.388 RESID 130 (Q): CA 56.195 56.195 56.542 -0.347 RESID 130 (Q): CB 29.658 29.658 30.284 -0.626 RESID 130 (Q): H 8.117 8.117 7.619 0.498 RESID 131 (I): N 121.917 121.917 116.103 5.814 RESID 131 (I): HA 4.127 4.127 4.459 -0.332 RESID 131 (I): C 173.479 173.479 174.503 -1.024 RESID 131 (I): CA 61.418 61.418 59.997 1.421 RESID 131 (I): CB 38.753 38.753 39.617 -0.864 RESID 131 (I): H 8.043 8.043 8.470 -0.427 RESID 132 (L): N 125.652 125.652 118.950 6.702 RESID 132 (L): HA 4.435 4.435 4.971 -0.536 RESID 132 (L): C 174.619 174.619 175.555 -0.936 RESID 132 (L): CA 55.161 55.161 55.920 -0.759 RESID 132 (L): CB 42.404 42.404 45.170 -2.766 RESID 132 (L): H 8.266 8.266 8.164 0.102 RESID 133 (T): N 114.237 114.237 115.287 -1.050 RESID 133 (T): HA 4.231 4.231 4.403 -0.172 RESID 133 (T): C 171.483 171.483 173.372 -1.889 RESID 133 (T): CA 61.850 61.850 62.359 -0.510 RESID 133 (T): CB 70.011 70.011 69.595 0.416 RESID 133 (T): H 8.031 8.031 8.452 -0.421 RESID 134 (D): N 122.360 122.360 119.725 2.635 RESID 134 (D): HA 4.616 4.616 4.629 -0.013 RESID 134 (D): C 173.418 173.418 173.418 0.000 RESID 134 (D): CA 54.601 54.601 54.738 -0.137 RESID 134 (D): CB 41.288 41.288 41.588 -0.300 RESID 134 (D): H 8.288 8.288 7.825 0.463 RESID 135 (V): N 119.071 119.071 121.743 -2.672 RESID 135 (V): HA 4.105 4.105 4.279 -0.174 RESID 135 (V): C 173.372 173.372 174.200 -0.828 RESID 135 (V): CA 62.340 62.340 63.140 -0.800 RESID 135 (V): CB 33.053 33.053 33.282 -0.229 RESID 135 (V): H 7.934 7.934 8.649 -0.715 RESID 136 (E): N 124.266 124.266 119.490 4.776 RESID 136 (E): HA 4.293 4.293 4.628 -0.335 RESID 136 (E): C 173.594 173.594 175.677 -2.083 RESID 136 (E): CA 56.651 56.651 55.290 1.361 RESID 136 (E): CB 30.613 30.613 31.700 -1.087 RESID 136 (E): H 8.385 8.385 7.875 0.510 RESID 137 (V): N 121.477 121.477 114.570 6.907 RESID 137 (V): HA 4.126 4.126 4.436 -0.310 RESID 137 (V): C 173.356 173.356 175.234 -1.878 RESID 137 (V): CA 62.187 62.187 62.564 -0.377 RESID 137 (V): CB 33.140 33.140 32.142 0.997 RESID 137 (V): H 8.139 8.139 8.116 0.023 RESID 138 (S): N 120.905 120.905 116.418 4.487 RESID 138 (S): HA 4.342 4.342 4.858 -0.516 RESID 138 (S): C 170.251 170.251 172.184 -1.933 RESID 138 (S): CA 56.286 56.286 56.565 -0.279 RESID 138 (S): CB 63.474 63.474 64.412 -0.938 RESID 138 (S): H 8.429 8.429 7.570 0.859 RESID 139 (P): HA 4.410 4.410 4.496 -0.086 RESID 139 (P): C 174.425 174.425 176.290 -1.865 RESID 139 (P): CA 63.588 63.588 63.439 0.149 RESID 139 (P): CB 32.235 32.235 31.986 0.249 RESID 140 (Q): N 120.148 120.148 122.245 -2.097 RESID 140 (Q): HA 4.269 4.269 4.310 -0.041 RESID 140 (Q): C 173.522 173.522 175.606 -2.084 RESID 140 (Q): CA 56.195 56.195 54.770 1.425 RESID 140 (Q): CB 29.695 29.695 30.590 -0.895 RESID 140 (Q): H 8.407 8.407 8.314 0.093 RESID 141 (E): N 121.906 121.906 118.533 3.373 RESID 141 (E): HA 4.255 4.255 4.266 -0.011 RESID 141 (E): C 174.411 174.411 175.999 -1.588 RESID 141 (E): CA 57.066 57.066 56.723 0.343 RESID 141 (E): CB 30.239 30.239 29.337 0.902 RESID 141 (E): H 8.372 8.372 8.501 -0.129 RESID 142 (G): N 109.893 109.893 106.138 3.755 RESID 142 (G): C 171.415 171.415 174.178 -2.763 RESID 142 (G): CA 45.483 45.483 45.423 0.060 RESID 142 (G): H 8.439 8.439 8.822 -0.383 RESID 143 (C): N 118.750 118.750 116.773 1.977 RESID 143 (C): HA 4.523 4.523 4.746 -0.223 RESID 143 (C): C 172.064 172.064 174.819 -2.755 RESID 143 (C): CA 58.616 58.616 58.383 0.234 RESID 143 (C): CB 28.303 28.303 30.000 -1.697 RESID 143 (C): H 8.129 8.129 8.228 -0.099 RESID 144 (I): N 123.351 123.351 118.471 4.880 RESID 144 (I): HA 4.242 4.242 3.947 0.295 RESID 144 (I): C 173.736 173.736 175.653 -1.917 RESID 144 (I): CA 61.464 61.464 62.130 -0.666 RESID 144 (I): CB 38.870 38.870 38.298 0.572 RESID 144 (I): H 8.283 8.283 7.596 0.687 RESID 145 (T): N 119.093 119.093 114.972 4.121 RESID 145 (T): HA 4.311 4.311 4.102 0.209 RESID 145 (T): C 171.494 171.494 173.455 -1.961 RESID 145 (T): CA 62.220 62.220 63.212 -0.992 RESID 145 (T): CB 69.808 69.808 67.593 2.215 RESID 145 (T): H 8.223 8.223 8.228 -0.005 RESID 146 (K): N 124.629 124.629 122.413 2.216 RESID 146 (K): HA 4.374 4.374 4.362 0.012 RESID 146 (K): C 173.611 173.611 176.272 -2.661 RESID 146 (K): CA 56.308 56.308 56.692 -0.384 RESID 146 (K): CB 33.454 33.454 33.739 -0.285 RESID 146 (K): H 8.297 8.297 8.377 -0.080 RESID 147 (I): N 122.693 122.693 119.426 3.267 RESID 147 (I): HA 4.176 4.176 4.114 0.062 RESID 147 (I): C 173.623 173.623 175.626 -2.003 RESID 147 (I): CA 61.363 61.363 61.851 -0.488 RESID 147 (I): CB 38.938 38.938 38.183 0.755 RESID 147 (I): H 8.246 8.246 7.853 0.393 RESID 148 (S): N 119.456 119.456 118.164 1.292 RESID 148 (S): HA 4.436 4.436 4.582 -0.146 RESID 148 (S): C 171.932 171.932 174.450 -2.518 RESID 148 (S): CA 58.526 58.526 57.662 0.864 RESID 148 (S): CB 64.030 64.030 63.754 0.276 RESID 148 (S): H 8.302 8.302 8.614 -0.312 RESID 149 (E): N 123.074 123.074 122.614 0.460 RESID 149 (E): HA 4.266 4.266 4.322 -0.056 RESID 149 (E): C 173.430 173.430 176.172 -2.742 RESID 149 (E): CA 56.990 56.990 57.095 -0.105 RESID 149 (E): CB 30.644 30.644 30.500 0.144 RESID 149 (E): H 8.458 8.458 8.037 0.421 RESID 150 (D): N 120.974 120.974 122.292 -1.318 RESID 150 (D): HA 4.594 4.594 4.581 0.013 RESID 150 (D): C 173.710 173.710 176.079 -2.369 RESID 150 (D): CA 54.358 54.358 53.683 0.675 RESID 150 (D): CB 41.292 41.292 41.121 0.171 RESID 150 (D): H 8.335 8.335 8.355 -0.020 RESID 151 (L): N 123.113 123.113 118.874 4.239 RESID 151 (L): HA 4.282 4.282 4.252 0.030 RESID 151 (L): C 175.545 175.545 178.252 -2.707 RESID 151 (L): CA 55.707 55.707 56.063 -0.356 RESID 151 (L): CB 42.160 42.160 42.633 -0.473 RESID 151 (L): H 8.232 8.232 8.091 0.141 RESID 152 (G): N 109.218 109.218 104.986 4.232 RESID 152 (G): C 171.965 171.965 173.924 -1.959 RESID 152 (G): CA 45.758 45.758 45.543 0.215 RESID 152 (G): H 8.459 8.459 8.644 -0.185 RESID 153 (S): N 115.453 115.453 115.252 0.201 RESID 153 (S): HA 4.400 4.400 4.673 -0.273 RESID 153 (S): C 172.166 172.166 175.452 -3.286 RESID 153 (S): CA 58.773 58.773 56.645 2.128 RESID 153 (S): CB 64.029 64.029 64.440 -0.411 RESID 153 (S): H 8.101 8.101 7.475 0.626 RESID 154 (E): N 122.670 122.670 121.659 1.011 RESID 154 (E): HA 4.238 4.238 4.099 0.139 RESID 154 (E): C 173.872 173.872 176.556 -2.684 RESID 154 (E): CA 57.202 57.202 58.648 -1.446 RESID 154 (E): CB 30.209 30.209 29.986 0.223 RESID 154 (E): H 8.544 8.544 8.700 -0.156 RESID 155 (K): N 121.098 121.098 114.439 6.659 RESID 155 (K): HA 4.217 4.217 4.414 -0.197 RESID 155 (K): C 173.533 173.533 174.601 -1.068 RESID 155 (K): CA 56.645 56.645 55.943 0.702 RESID 155 (K): CB 33.184 33.184 33.472 -0.288 RESID 155 (K): H 8.129 8.129 7.981 0.148 RESID 156 (F): N 120.374 120.374 114.176 6.198 RESID 156 (F): HA 4.639 4.639 4.830 -0.191 RESID 156 (F): C 172.778 172.778 173.312 -0.534 RESID 156 (F): CA 57.750 57.750 57.016 0.734 RESID 156 (F): CB 39.923 39.923 40.042 -0.119 RESID 156 (F): H 8.115 8.115 7.313 0.802 RESID 157 (C): N 121.137 121.137 120.853 0.284 RESID 157 (C): HA 4.517 4.517 4.243 0.274 RESID 157 (C): C 171.695 171.695 174.420 -2.725 RESID 157 (C): CA 58.322 58.322 59.915 -1.593 RESID 157 (C): CB 28.452 28.452 26.085 2.367 RESID 157 (C): H 8.217 8.217 9.117 -0.900 RESID 158 (V): N 122.426 122.426 121.506 0.920 RESID 158 (V): HA 4.066 4.066 3.826 0.240 RESID 158 (V): C 173.053 173.053 176.802 -3.749 RESID 158 (V): CA 62.512 62.512 64.675 -2.163 RESID 158 (V): CB 33.068 33.068 32.101 0.967 RESID 158 (V): H 8.245 8.245 8.076 0.169 RESID 159 (D): N 123.630 123.630 117.126 6.504 RESID 159 (D): HA 4.585 4.585 4.732 -0.147 RESID 159 (D): C 173.728 173.728 175.712 -1.984 RESID 159 (D): CA 54.344 54.344 54.697 -0.353 RESID 159 (D): CB 41.618 41.618 43.021 -1.403 RESID 159 (D): H 8.302 8.302 8.433 -0.131 RESID 160 (A): N 125.219 125.219 119.976 5.243 RESID 160 (A): HA 4.213 4.213 4.492 -0.279 RESID 160 (A): C 175.395 175.395 175.713 -0.318 RESID 160 (A): CA 53.357 53.357 53.405 -0.048 RESID 160 (A): CB 19.170 19.170 19.538 -0.368 RESID 160 (A): H 8.337 8.337 7.986 0.351 RESID 161 (N): N 116.445 116.445 119.183 -2.738 RESID 161 (N): HA 4.653 4.653 4.761 -0.108 RESID 161 (N): C 173.038 173.038 175.174 -2.136 RESID 161 (N): CA 53.804 53.804 53.519 0.285 RESID 161 (N): CB 38.993 38.993 37.480 1.513 RESID 161 (N): H 8.413 8.413 8.703 -0.290 RESID 162 (Q): N 119.852 119.852 118.290 1.562 RESID 162 (Q): HA 4.283 4.283 4.514 -0.231 RESID 162 (Q): C 173.449 173.449 174.494 -1.045 RESID 162 (Q): CA 56.338 56.338 55.863 0.475 RESID 162 (Q): CB 29.469 29.469 30.189 -0.720 RESID 162 (Q): H 8.093 8.093 8.123 -0.030 RESID 163 (A): N 124.311 124.311 120.661 3.650 RESID 163 (A): HA 4.294 4.294 4.822 -0.528 RESID 163 (A): C 175.716 175.716 175.798 -0.082 RESID 163 (A): CA 53.327 53.327 51.287 2.040 RESID 163 (A): CB 19.322 19.322 21.670 -2.348 RESID 163 (A): H 8.287 8.287 8.144 0.143 RESID 164 (G): N 107.761 107.761 108.936 -1.175 RESID 164 (G): C 171.927 171.927 173.911 -1.984 RESID 164 (G): CA 45.689 45.689 44.771 0.918 RESID 164 (G): H 8.357 8.357 8.216 0.141 RESID 165 (A): N 123.681 123.681 124.104 -0.423 RESID 165 (A): HA 4.290 4.290 4.569 -0.279 RESID 165 (A): C 175.624 175.624 178.181 -2.557 RESID 165 (A): CA 53.518 53.518 52.608 0.910 RESID 165 (A): CB 19.295 19.295 19.202 0.093 RESID 165 (A): H 8.203 8.203 8.295 -0.092 RESID 166 (G): N 106.409 106.409 105.396 1.013 RESID 166 (G): C 172.334 172.334 176.146 -3.812 RESID 166 (G): CA 45.586 45.586 45.989 -0.404 RESID 166 (G): H 8.459 8.459 8.214 0.245 RESID 167 (S): N 116.445 116.445 117.918 -1.473 RESID 167 (S): HA 4.280 4.280 4.272 0.008 RESID 167 (S): C 172.937 172.937 175.726 -2.789 RESID 167 (S): CA 60.394 60.394 61.072 -0.678 RESID 167 (S): CB 63.792 63.792 62.835 0.957 RESID 167 (S): H 8.067 8.067 8.607 -0.540 RESID 168 (W): N 121.206 121.206 116.918 4.288 RESID 168 (W): HA 4.290 4.290 4.615 -0.325 RESID 168 (W): C 173.360 173.360 177.007 -3.647 RESID 168 (W): CA 58.193 58.193 57.688 0.505 RESID 168 (W): CB 27.867 27.867 28.072 -0.205 RESID 168 (W): H 8.188 8.188 8.490 -0.302 RESID 169 (L): N 119.610 119.610 121.387 -1.777 RESID 169 (L): HA 3.184 3.184 3.427 -0.243 RESID 169 (L): C 176.140 176.140 178.307 -2.167 RESID 169 (L): CA 57.390 57.390 56.620 0.770 RESID 169 (L): CB 41.436 41.436 40.893 0.543 RESID 169 (L): H 6.611 6.611 6.598 0.013 RESID 170 (K): N 116.702 116.702 117.932 -1.230 RESID 170 (K): HA 3.988 3.988 4.183 -0.195 RESID 170 (K): C 173.714 173.714 177.341 -3.627 RESID 170 (K): CA 57.649 57.649 57.601 0.048 RESID 170 (K): CB 31.578 31.578 31.163 0.414 RESID 170 (K): H 7.538 7.538 8.259 -0.721 RESID 171 (Y): N 118.331 118.331 118.387 -0.056 RESID 171 (Y): HA 4.151 4.151 4.426 -0.275 RESID 171 (Y): C 171.181 171.181 174.882 -3.701 RESID 171 (Y): CA 59.410 59.410 59.033 0.377 RESID 171 (Y): CB 38.753 38.753 39.658 -0.905 RESID 171 (Y): H 7.541 7.541 7.409 0.132 RESID 172 (I): N 117.899 117.899 120.461 -2.562 RESID 172 (I): HA 3.853 3.853 4.120 -0.267 RESID 172 (I): C 174.361 174.361 174.986 -0.625 RESID 172 (I): CA 63.362 63.362 61.570 1.792 RESID 172 (I): CB 37.455 37.455 36.373 1.083 RESID 172 (I): H 6.845 6.845 7.122 -0.277 RESID 173 (R): N 130.233 130.233 126.710 3.523 RESID 173 (R): HA 4.298 4.298 4.631 -0.333 RESID 173 (R): H 9.231 9.231 7.517 1.714 RESID 174 (V): N 118.466 118.466 120.648 -2.182 RESID 174 (V): HA 4.353 4.353 3.944 0.409 RESID 174 (V): C 173.392 173.392 176.185 -2.793 RESID 174 (V): CA 60.996 60.996 62.688 -1.692 RESID 174 (V): CB 32.766 32.766 32.724 0.042 RESID 174 (V): H 7.786 7.786 8.325 -0.539 RESID 175 (A): N 127.025 127.025 127.198 -0.173 RESID 175 (A): HA 4.157 4.157 4.312 -0.155 RESID 175 (A): C 174.953 174.953 177.394 -2.441 RESID 175 (A): CA 51.798 51.798 52.454 -0.656 RESID 175 (A): CB 20.074 20.074 19.595 0.479 RESID 175 (A): H 8.472 8.472 8.342 0.130 RESID 176 (C): N 119.623 119.623 119.891 -0.268 RESID 176 (C): HA 4.415 4.415 4.445 -0.030 RESID 176 (C): C 172.459 172.459 174.247 -1.788 RESID 176 (C): CA 60.590 60.590 59.240 1.350 RESID 176 (C): CB 28.088 28.088 26.593 1.495 RESID 176 (C): H 9.365 9.365 8.817 0.548 RESID 177 (S): N 113.602 113.602 115.027 -1.425 RESID 177 (S): HA 4.589 4.589 4.669 -0.080 RESID 177 (S): C 171.947 171.947 173.877 -1.930 RESID 177 (S): CA 56.587 56.587 57.547 -0.960 RESID 177 (S): CB 65.483 65.483 65.294 0.188 RESID 177 (S): H 8.067 8.067 7.739 0.328 RESID 178 (C): HA 3.963 3.963 4.281 -0.318 RESID 178 (C): CA 60.671 60.671 60.454 0.217 RESID 178 (C): CB 27.058 27.058 27.685 -0.627 RESID 178 (C): H 8.728 8.728 8.867 -0.139 RESID 179 (D): N 120.127 120.127 119.607 0.520 RESID 179 (D): HA 4.386 4.386 4.504 -0.118 RESID 179 (D): CA 56.665 56.665 56.143 0.522 RESID 179 (D): CB 40.846 40.846 39.492 1.355 RESID 179 (D): H 8.083 8.083 8.523 -0.440 RESID 180 (D): N 115.812 115.812 118.009 -2.197 RESID 180 (D): HA 4.592 4.592 4.620 -0.028 RESID 180 (D): C 172.912 172.912 175.002 -2.090 RESID 180 (D): CA 53.916 53.916 53.849 0.067 RESID 180 (D): CB 41.785 41.785 41.346 0.439 RESID 180 (D): H 7.563 7.563 7.566 -0.003 RESID 181 (Q): N 118.433 118.433 119.987 -1.554 RESID 181 (Q): HA 3.784 3.784 4.276 -0.492 RESID 181 (Q): C 172.582 172.582 174.600 -2.018 RESID 181 (Q): CA 56.333 56.333 55.935 0.398 RESID 181 (Q): CB 28.935 28.935 28.808 0.127 RESID 181 (Q): H 7.008 7.008 7.369 -0.361 RESID 182 (N): N 118.522 118.522 122.590 -4.068 RESID 182 (N): HA 4.615 4.615 4.785 -0.170 RESID 182 (N): CA 53.392 53.392 52.988 0.404 RESID 182 (N): CB 39.505 39.505 39.358 0.147 RESID 182 (N): H 8.833 8.833 8.193 0.640 RESID 183 (L): N 119.730 119.730 120.899 -1.169 RESID 183 (L): HA 5.054 5.054 4.643 0.411 RESID 183 (L): CA 53.692 53.692 54.305 -0.613 RESID 183 (L): CB 47.653 47.653 44.245 3.408 RESID 183 (L): H 8.068 8.068 7.814 0.254 RESID 184 (T): N 115.683 115.683 115.989 -0.306 RESID 184 (T): HA 4.431 4.431 4.841 -0.410 RESID 184 (T): C 170.257 170.257 172.680 -2.423 RESID 184 (T): CA 59.674 59.674 60.670 -0.996 RESID 184 (T): CB 71.541 71.541 71.862 -0.321 RESID 184 (T): H 9.113 9.113 8.267 0.846 RESID 185 (M): N 123.282 123.282 125.259 -1.977 RESID 185 (M): HA 5.156 5.156 4.855 0.301 RESID 185 (M): C 172.619 172.619 173.933 -1.314 RESID 185 (M): CA 55.632 55.632 54.692 0.940 RESID 185 (M): CB 35.096 35.096 36.579 -1.483 RESID 185 (M): H 8.449 8.449 8.782 -0.333 RESID 186 (C): N 120.292 120.292 119.492 0.800 RESID 186 (C): HA 4.925 4.925 5.021 -0.096 RESID 186 (C): C 168.950 168.950 173.281 -4.331 RESID 186 (C): CA 56.433 56.433 57.044 -0.611 RESID 186 (C): CB 31.289 31.289 31.109 0.180 RESID 186 (C): H 9.194 9.194 8.739 0.455 RESID 187 (Q): N 122.693 122.693 124.631 -1.938 RESID 187 (Q): HA 5.298 5.298 4.906 0.392 RESID 187 (Q): C 172.800 172.800 174.442 -1.642 RESID 187 (Q): CA 54.869 54.869 55.816 -0.947 RESID 187 (Q): CB 31.012 31.012 29.748 1.264 RESID 187 (Q): H 8.701 8.701 8.697 0.004 RESID 188 (I): N 126.644 126.644 126.249 0.395 RESID 188 (I): HA 4.259 4.259 4.629 -0.370 RESID 188 (I): C 173.465 173.465 176.117 -2.652 RESID 188 (I): CA 61.016 61.016 58.655 2.361 RESID 188 (I): CB 40.103 40.103 38.953 1.150 RESID 188 (I): H 9.013 9.013 9.221 -0.208 RESID 189 (S): N 124.370 124.370 122.947 1.423 RESID 189 (S): HA 3.955 3.955 4.145 -0.190 RESID 189 (S): CA 59.616 59.616 60.168 -0.552 RESID 189 (S): CB 61.866 61.866 61.575 0.291 RESID 189 (S): H 9.346 9.346 8.915 0.431 RESID 190 (E): N 115.111 115.111 111.351 3.760 RESID 190 (E): HA 3.982 3.982 4.005 -0.023 RESID 190 (E): C 172.624 172.624 175.231 -2.607 RESID 190 (E): CA 57.580 57.580 58.305 -0.725 RESID 190 (E): CB 28.437 28.437 27.977 0.460 RESID 190 (E): H 8.668 8.668 8.577 0.091 RESID 191 (Q): N 118.304 118.304 118.092 0.212 RESID 191 (Q): HA 4.642 4.642 4.479 0.163 RESID 191 (Q): C 171.399 171.399 174.114 -2.715 RESID 191 (Q): CA 54.788 54.788 54.173 0.615 RESID 191 (Q): CB 32.559 32.559 31.592 0.967 RESID 191 (Q): H 7.982 7.982 7.858 0.124 RESID 192 (I): N 121.711 121.711 124.388 -2.677 RESID 192 (I): HA 4.690 4.690 4.293 0.397 RESID 192 (I): C 172.023 172.023 174.880 -2.857 RESID 192 (I): CA 59.866 59.866 60.533 -0.667 RESID 192 (I): CB 38.634 38.634 37.024 1.610 RESID 192 (I): H 8.600 8.600 8.406 0.194 RESID 193 (Y): N 123.373 123.373 125.859 -2.486 RESID 193 (Y): HA 4.842 4.842 4.895 -0.053 RESID 193 (Y): C 172.382 172.382 174.981 -2.599 RESID 193 (Y): CA 56.652 56.652 56.386 0.266 RESID 193 (Y): CB 42.325 42.325 43.200 -0.875 RESID 193 (Y): H 8.824 8.824 8.173 0.651 RESID 194 (Y): N 117.887 117.887 121.169 -3.282 RESID 194 (Y): HA 5.531 5.531 4.765 0.766 RESID 194 (Y): C 172.598 172.598 174.949 -2.351 RESID 194 (Y): CA 55.513 55.513 55.499 0.014 RESID 194 (Y): CB 40.378 40.378 39.313 1.065 RESID 194 (Y): H 9.007 9.007 8.367 0.640 RESID 195 (K): N 123.103 123.103 123.910 -0.807 RESID 195 (K): HA 5.191 5.191 5.500 -0.309 RESID 195 (K): C 172.668 172.668 174.956 -2.288 RESID 195 (K): CA 54.606 54.606 53.724 0.882 RESID 195 (K): CB 36.390 36.390 36.085 0.305 RESID 195 (K): H 9.183 9.183 8.072 1.111 RESID 196 (V): N 127.455 127.455 122.853 4.602 RESID 196 (V): HA 4.463 4.463 4.377 0.086 RESID 196 (V): C 176.096 176.096 177.083 -0.987 RESID 196 (V): CA 63.280 63.280 60.429 2.851 RESID 196 (V): CB 32.058 32.058 32.867 -0.809 RESID 196 (V): H 9.069 9.069 8.229 0.840 RESID 197 (I): N 122.707 122.707 121.844 0.863 RESID 197 (I): HA 4.559 4.559 4.006 0.553 RESID 197 (I): C 172.052 172.052 175.628 -3.576 RESID 197 (I): CA 61.542 61.542 62.128 -0.586 RESID 197 (I): CB 39.597 39.597 38.412 1.185 RESID 197 (I): H 8.640 8.640 8.596 0.044 RESID 198 (K): N 121.505 121.505 117.324 4.181 RESID 198 (K): HA 4.540 4.540 4.524 0.016 RESID 198 (K): C 169.146 169.146 174.883 -5.737 RESID 198 (K): CA 54.808 54.808 53.945 0.863 RESID 198 (K): CB 35.295 35.295 34.240 1.055 RESID 198 (K): H 7.667 7.667 7.456 0.211 RESID 199 (D): N 118.530 118.530 120.670 -2.140 RESID 199 (D): HA 4.624 4.624 4.499 0.125 RESID 199 (D): C 173.737 173.737 175.909 -2.172 RESID 199 (D): CA 55.834 55.834 55.177 0.657 RESID 199 (D): CB 40.823 40.823 41.129 -0.306 RESID 199 (D): H 8.183 8.183 8.469 -0.286 RESID 200 (I): N 124.517 124.517 124.690 -0.173 RESID 200 (I): HA 4.196 4.196 4.513 -0.317 RESID 200 (I): C 172.934 172.934 174.417 -1.483 RESID 200 (I): CA 61.457 61.457 59.624 1.833 RESID 200 (I): CB 41.101 41.101 41.583 -0.482 RESID 200 (I): H 8.867 8.867 8.229 0.638 RESID 201 (E): N 126.092 126.092 129.058 -2.966 RESID 201 (E): HA 4.531 4.531 4.539 -0.008 RESID 201 (E): C 170.707 170.707 174.698 -3.991 RESID 201 (E): CA 53.819 53.819 54.658 -0.839 RESID 201 (E): CB 29.076 29.076 29.348 -0.272 RESID 201 (E): H 8.614 8.614 8.843 -0.229 RESID 202 (P): HA 3.721 3.721 4.067 -0.346 RESID 202 (P): C 175.467 175.467 177.036 -1.569 RESID 202 (P): CA 63.251 63.251 63.813 -0.562 RESID 202 (P): CB 30.901 30.901 31.874 -0.973 RESID 203 (G): N 110.177 110.177 109.441 0.736 RESID 203 (G): C 171.585 171.585 173.051 -1.466 RESID 203 (G): CA 45.220 45.220 45.219 0.000 RESID 203 (G): H 8.901 8.901 8.318 0.583 RESID 204 (E): N 119.732 119.732 120.148 -0.416 RESID 204 (E): HA 4.855 4.855 4.687 0.168 RESID 204 (E): C 172.035 172.035 174.346 -2.311 RESID 204 (E): CA 55.747 55.747 54.663 1.085 RESID 204 (E): CB 31.856 31.856 32.159 -0.303 RESID 204 (E): H 7.792 7.792 7.620 0.172 RESID 205 (E): N 124.742 124.742 125.818 -1.076 RESID 205 (E): HA 3.550 3.550 4.774 -1.224 RESID 205 (E): C 173.941 173.941 174.702 -0.761 RESID 205 (E): CA 56.032 56.032 55.075 0.957 RESID 205 (E): CB 28.944 28.944 31.066 -2.122 RESID 205 (E): H 7.828 7.828 8.726 -0.898 RESID 206 (L): N 130.316 130.316 126.559 3.757 RESID 206 (L): HA 4.338 4.338 4.675 -0.337 RESID 206 (L): C 171.987 171.987 174.750 -2.763 RESID 206 (L): CA 56.335 56.335 53.610 2.725 RESID 206 (L): CB 41.774 41.774 43.000 -1.226 RESID 206 (L): H 8.901 8.901 8.516 0.385 RESID 207 (L): N 124.376 124.376 123.692 0.684 RESID 207 (L): HA 5.718 5.718 4.713 1.005 RESID 207 (L): CA 53.666 53.666 53.519 0.147 RESID 207 (L): CB 48.044 48.044 43.919 4.125 RESID 207 (L): H 9.386 9.386 8.065 1.321 RESID 208 (V): N 122.377 122.377 119.873 2.504 RESID 208 (V): HA 4.922 4.922 4.141 0.781 RESID 208 (V): C 173.067 173.067 174.088 -1.021 RESID 208 (V): CA 58.885 58.885 59.416 -0.531 RESID 208 (V): CB 35.485 35.485 35.595 -0.110 RESID 208 (V): H 8.586 8.586 8.083 0.503 RESID 209 (H): N 121.738 121.738 122.633 -0.895 RESID 209 (H): HA 4.669 4.669 4.827 -0.158 RESID 209 (H): CA 57.335 57.335 54.541 2.794 RESID 209 (H): CB 33.049 33.049 28.489 4.560 RESID 209 (H): H 7.493 7.493 8.633 -1.140 RESID 210 (V): N 122.649 122.649 125.161 -2.512 RESID 210 (V): HA 4.126 4.126 4.167 -0.041 RESID 210 (V): CA 61.717 61.717 61.269 0.448 RESID 210 (V): CB 33.667 33.667 34.719 -1.052 RESID 210 (V): H 7.818 7.818 7.990 -0.172 RESID 211 (K): N 125.347 125.347 126.365 -1.018 RESID 211 (K): HA 4.203 4.203 3.867 0.336 RESID 211 (K): C 173.651 173.651 176.869 -3.218 RESID 211 (K): CA 56.847 56.847 58.854 -2.007 RESID 211 (K): CB 33.181 33.181 31.181 2.000 RESID 211 (K): H 8.472 8.472 8.783 -0.311 RESID 212 (E): N 122.227 122.227 119.682 2.545 RESID 212 (E): HA 4.219 4.219 4.319 -0.100 RESID 212 (E): C 174.153 174.153 176.330 -2.177 RESID 212 (E): CA 57.040 57.040 56.342 0.698 RESID 212 (E): CB 30.321 30.321 30.238 0.083 RESID 212 (E): H 8.540 8.540 8.135 0.405 RESID 213 (G): N 109.660 109.660 106.568 3.092 RESID 213 (G): C 170.776 170.776 171.934 -1.158 RESID 213 (G): CA 45.483 45.483 45.385 0.098 RESID 213 (G): H 8.331 8.331 7.329 1.002 RESID 214 (V): N 118.747 118.747 122.001 -3.254 RESID 214 (V): HA 4.034 4.034 4.489 -0.455 RESID 214 (V): C 172.551 172.551 174.359 -1.808 RESID 214 (V): CA 62.180 62.180 63.625 -1.445 RESID 214 (V): CB 33.058 33.058 33.304 -0.246 RESID 214 (V): H 7.622 7.622 8.173 -0.551 RESID 215 (Y): N 124.188 124.188 118.991 5.197 RESID 215 (Y): HA 4.841 4.841 4.729 0.112 RESID 215 (Y): C 171.523 171.523 173.683 -2.160 RESID 215 (Y): CA 55.538 55.538 59.462 -3.925 RESID 215 (Y): CB 38.556 38.556 37.561 0.995 RESID 215 (Y): H 8.234 8.234 8.300 -0.066 RESID 216 (P): HA 4.396 4.396 4.503 -0.107 RESID 216 (P): C 173.693 173.693 177.094 -3.401 RESID 216 (P): CA 63.337 63.337 63.035 0.302 RESID 216 (P): CB 32.156 32.156 32.159 -0.003 RESID 217 (L): N 121.790 121.790 117.326 4.464 RESID 217 (L): HA 4.269 4.269 4.338 -0.069 RESID 217 (L): C 175.250 175.250 177.548 -2.298 RESID 217 (L): CA 55.794 55.794 55.172 0.622 RESID 217 (L): CB 42.285 42.285 39.772 2.513 RESID 217 (L): H 8.181 8.181 8.362 -0.181 RESID 218 (G): N 109.749 109.749 106.832 2.917 RESID 218 (G): C 171.426 171.426 175.179 -3.753 RESID 218 (G): CA 45.467 45.467 45.452 0.015 RESID 218 (G): H 8.430 8.430 7.305 1.125 RESID 219 (T): N 113.890 113.890 115.820 -1.930 RESID 219 (T): HA 4.129 4.129 4.391 -0.262 RESID 219 (T): C 171.502 171.502 173.978 -2.476 RESID 219 (T): CA 61.997 61.997 60.391 1.606 RESID 219 (T): CB 70.147 70.147 68.091 2.056 RESID 219 (T): H 7.926 7.926 7.583 0.343 RESID 220 (V): N 124.217 124.217 123.938 0.279 RESID 220 (V): HA 4.345 4.345 4.116 0.229 RESID 220 (V): C 171.356 171.356 175.697 -4.341 RESID 220 (V): CA 59.847 59.847 60.470 -0.623 RESID 220 (V): CB 32.863 32.863 31.079 1.784 RESID 220 (V): H 8.189 8.189 7.261 0.928 RESID 221 (P): HA 4.529 4.529 4.429 0.100 RESID 221 (P): CA 61.629 61.629 66.703 -5.074 RESID 221 (P): CB 31.107 31.107 29.862 1.245 RESID 222 (P): HA 4.401 4.401 4.274 0.127 RESID 222 (P): C 174.879 174.879 178.216 -3.337 RESID 222 (P): CA 63.236 63.236 64.790 -1.554 RESID 222 (P): CB 32.283 32.283 31.961 0.322 RESID 223 (G): N 108.858 108.858 107.422 1.436 RESID 223 (G): C 171.515 171.515 174.214 -2.699 RESID 223 (G): CA 45.372 45.372 45.216 0.156 RESID 223 (G): H 8.399 8.399 8.364 0.035 RESID 224 (L): N 121.511 121.511 118.743 2.768 RESID 224 (L): HA 4.355 4.355 4.896 -0.541 RESID 224 (L): C 174.390 174.390 176.190 -1.800 RESID 224 (L): CA 55.296 55.296 55.114 0.182 RESID 224 (L): CB 42.614 42.614 42.289 0.325 RESID 224 (L): H 8.077 8.077 7.561 0.516 RESID 225 (D): N 121.091 121.091 117.459 3.632 RESID 225 (D): HA 4.604 4.604 4.659 -0.055 RESID 225 (D): C 172.452 172.452 175.919 -3.467 RESID 225 (D): CA 54.462 54.462 55.485 -1.023 RESID 225 (D): CB 41.353 41.353 41.547 -0.194 RESID 225 (D): H 8.411 8.411 8.553 -0.142 N HA C CA CB H RESID 53 (G): -2.545 ----- -2.976 0.184 ----- 0.247 RESID 54 (F): 0.603 0.287 -1.803 -0.964 -0.192 -0.391 RESID 55 (P): ----- 0.286 -1.064 -0.266 1.040 ----- RESID 56 (T): -6.513 -0.202 -1.347 0.242 -0.779 0.264 RESID 57 (S): -3.854 -0.157 -1.991 1.158 -0.686 -0.063 RESID 58 (E): -0.639 0.129 -2.261 0.707 0.754 -0.097 RESID 59 (D): -3.731 -0.096 -2.781 0.945 0.133 -0.394 RESID 60 (F): -5.880 0.011 -2.973 0.490 2.343 -0.363 RESID 61 (T): 1.423 0.253 -3.713 -4.479 2.497 0.096 RESID 62 (P): ----- -0.179 -2.398 -0.185 0.071 ----- RESID 63 (K): 1.171 -0.021 -2.638 -0.456 0.773 0.104 RESID 64 (E): 0.604 -0.071 -2.339 0.282 1.003 0.233 RESID 65 (G): -2.152 ----- -1.762 0.463 ----- 0.222 RESID 66 (S): -0.621 -0.001 -2.181 0.623 -0.783 -0.232 RESID 67 (P): ----- 0.013 -2.083 0.505 -0.216 ----- RESID 68 (Y): 1.992 0.200 -4.451 -1.183 -1.319 -0.256 RESID 69 (E): 7.002 0.428 -2.570 -3.067 1.948 -0.750 RESID 70 (A): 6.896 -0.551 -2.232 -0.461 -1.664 0.364 RESID 71 (P): ----- 0.020 -4.033 -1.547 -0.277 ----- RESID 72 (V): 2.502 0.154 -3.732 -2.259 1.427 -0.188 RESID 73 (Y): 7.711 0.118 -3.939 -0.724 0.517 0.523 RESID 74 (I): 4.115 0.143 -3.292 -0.883 0.606 -0.230 RESID 75 (P): ----- -0.070 -2.071 -1.056 0.265 ----- RESID 76 (E): 5.345 -0.223 -1.321 1.494 -1.846 0.868 RESID 77 (D): 1.498 0.070 -1.851 -0.298 0.457 -0.573 RESID 78 (I): 3.577 -0.110 -2.939 0.399 1.522 0.048 RESID 79 (P): ----- -0.244 -2.439 0.121 -0.084 ----- RESID 80 (I): 2.755 -0.392 -3.128 0.418 2.958 0.227 RESID 81 (P): ----- -0.233 -4.944 0.812 0.281 ----- RESID 82 (A): -6.524 0.266 -3.200 -0.422 0.260 -0.491 RESID 83 (D): -3.461 -0.181 -4.846 -2.999 -0.549 -0.088 RESID 84 (F): 2.261 0.714 -4.983 -0.460 3.010 0.656 RESID 85 (E): -6.823 0.072 -2.840 -0.504 1.241 0.082 RESID 86 (L): -4.000 0.993 -1.978 -1.088 -0.328 -0.020 RESID 87 (R): -5.760 -0.190 -1.737 0.263 0.078 0.161 RESID 88 (E): -0.746 -0.310 -2.580 1.263 0.779 0.127 RESID 89 (S): 1.422 -1.052 ----- -2.584 -1.446 0.810 RESID 90 (S): ----- ----- -1.806 2.356 0.556 0.230 RESID 91 (I): 9.033 ----- ----- -2.709 -1.544 0.733 RESID 92 (P): ----- -0.010 -1.604 0.420 0.057 ----- RESID 93 (G): -0.672 ----- -1.997 0.827 ----- 0.096 RESID 94 (A): -0.932 -0.412 -1.337 2.273 -1.341 0.112 RESID 95 (G): -0.521 ----- -1.195 -1.098 ----- 0.488 RESID 96 (L): 4.778 -0.580 -2.221 1.720 1.310 0.976 RESID 97 (G): 4.214 ----- -3.337 -1.526 ----- 0.693 RESID 98 (V): 5.042 0.108 -3.383 2.314 -0.506 0.907 RESID 99 (W): 1.777 -0.058 -2.376 -0.195 1.548 0.381 RESID 100 (A): -2.760 0.170 0.724 0.702 0.581 0.257 RESID 101 (K): -3.211 0.352 -2.618 0.331 -0.267 0.052 RESID 102 (R): 0.895 1.530 -3.618 0.213 0.334 0.596 RESID 103 (K): -2.049 0.269 -1.136 0.859 0.850 0.159 RESID 104 (M): 1.203 -0.065 -3.360 -1.965 0.881 1.053 RESID 105 (E): 3.258 -0.169 -2.371 0.148 -1.642 1.111 RESID 106 (A): -3.514 -0.625 -2.101 0.446 -0.412 -0.247 RESID 107 (G): -0.554 ----- -1.865 -0.004 ----- 0.378 RESID 108 (E): 1.903 -0.281 -2.557 3.792 -0.295 0.297 RESID 109 (R): 0.971 -0.171 -2.495 0.063 1.444 0.002 RESID 110 (L): 1.259 0.235 -4.473 0.913 2.420 0.493 RESID 111 (G): 1.048 ----- -3.536 -1.030 ----- 0.374 RESID 112 (P): ----- -0.399 ----- -0.031 3.780 ----- RESID 113 (C): -3.080 0.356 -2.635 -3.475 0.704 0.679 RESID 114 (V): 6.649 0.001 ----- 1.748 -1.951 1.212 RESID 115 (V): -0.755 0.058 -3.039 -1.095 0.736 -0.673 RESID 116 (V): 11.910 -0.161 -1.721 0.392 -0.029 0.809 RESID 117 (P): ----- -0.123 -2.243 0.719 -0.626 ----- RESID 118 (R): 4.789 -0.346 -0.670 1.704 -2.695 0.633 RESID 119 (A): 2.180 -0.543 -1.538 0.888 0.059 -0.220 RESID 120 (A): -3.134 -0.096 -2.069 -1.615 -0.015 -1.141 RESID 121 (A): 4.234 -0.274 -2.987 0.206 -0.822 -0.185 RESID 122 (K): 0.979 -0.275 -2.266 1.232 -0.375 -0.502 RESID 123 (E): 2.908 0.050 -3.046 -1.644 0.806 -0.125 RESID 124 (T): -0.354 -0.098 -3.133 0.225 1.489 -0.100 RESID 125 (D): 1.734 0.249 -2.389 -2.522 0.280 -0.118 RESID 126 (F): 7.364 -0.444 -2.508 2.436 -1.818 0.744 RESID 127 (G): -0.736 ----- -2.756 -0.430 ----- -0.725 RESID 128 (W): 3.681 0.218 -1.289 -1.346 0.595 -0.526 RESID 129 (E): 7.495 0.075 -2.924 0.697 -0.050 1.079 RESID 130 (Q): 3.943 -0.060 -1.388 -0.347 -0.626 0.498 RESID 131 (I): 5.814 -0.332 -1.024 1.421 -0.864 -0.427 RESID 132 (L): 6.702 -0.536 -0.936 -0.759 -2.766 0.102 RESID 133 (T): -1.050 -0.172 -1.889 -0.510 0.416 -0.421 RESID 134 (D): 2.635 -0.013 0.000 -0.137 -0.300 0.463 RESID 135 (V): -2.672 -0.174 -0.828 -0.800 -0.229 -0.715 RESID 136 (E): 4.776 -0.335 -2.083 1.361 -1.087 0.510 RESID 137 (V): 6.907 -0.310 -1.878 -0.377 0.997 0.023 RESID 138 (S): 4.487 -0.516 -1.933 -0.279 -0.938 0.859 RESID 139 (P): ----- -0.086 -1.865 0.149 0.249 ----- RESID 140 (Q): -2.097 -0.041 -2.084 1.425 -0.895 0.093 RESID 141 (E): 3.373 -0.011 -1.588 0.343 0.902 -0.129 RESID 142 (G): 3.755 ----- -2.763 0.060 ----- -0.383 RESID 143 (C): 1.977 -0.223 -2.755 0.234 -1.697 -0.099 RESID 144 (I): 4.880 0.295 -1.917 -0.666 0.572 0.687 RESID 145 (T): 4.121 0.209 -1.961 -0.992 2.215 -0.005 RESID 146 (K): 2.216 0.012 -2.661 -0.384 -0.285 -0.080 RESID 147 (I): 3.267 0.062 -2.003 -0.488 0.755 0.393 RESID 148 (S): 1.292 -0.146 -2.518 0.864 0.276 -0.312 RESID 149 (E): 0.460 -0.056 -2.742 -0.105 0.144 0.421 RESID 150 (D): -1.318 0.013 -2.369 0.675 0.171 -0.020 RESID 151 (L): 4.239 0.030 -2.707 -0.356 -0.473 0.141 RESID 152 (G): 4.232 ----- -1.959 0.215 ----- -0.185 RESID 153 (S): 0.201 -0.273 -3.286 2.128 -0.411 0.626 RESID 154 (E): 1.011 0.139 -2.684 -1.446 0.223 -0.156 RESID 155 (K): 6.659 -0.197 -1.068 0.702 -0.288 0.148 RESID 156 (F): 6.198 -0.191 -0.534 0.734 -0.119 0.802 RESID 157 (C): 0.284 0.274 -2.725 -1.593 2.367 -0.900 RESID 158 (V): 0.920 0.240 -3.749 -2.163 0.967 0.169 RESID 159 (D): 6.504 -0.147 -1.984 -0.353 -1.403 -0.131 RESID 160 (A): 5.243 -0.279 -0.318 -0.048 -0.368 0.351 RESID 161 (N): -2.738 -0.108 -2.136 0.285 1.513 -0.290 RESID 162 (Q): 1.562 -0.231 -1.045 0.475 -0.720 -0.030 RESID 163 (A): 3.650 -0.528 -0.082 2.040 -2.348 0.143 RESID 164 (G): -1.175 ----- -1.984 0.918 ----- 0.141 RESID 165 (A): -0.423 -0.279 -2.557 0.910 0.093 -0.092 RESID 166 (G): 1.013 ----- -3.812 -0.404 ----- 0.245 RESID 167 (S): -1.473 0.008 -2.789 -0.678 0.957 -0.540 RESID 168 (W): 4.288 -0.325 -3.647 0.505 -0.205 -0.302 RESID 169 (L): -1.777 -0.243 -2.167 0.770 0.543 0.013 RESID 170 (K): -1.230 -0.195 -3.627 0.048 0.414 -0.721 RESID 171 (Y): -0.056 -0.275 -3.701 0.377 -0.905 0.132 RESID 172 (I): -2.562 -0.267 -0.625 1.792 1.083 -0.277 RESID 173 (R): 3.523 -0.333 ----- ----- ----- 1.714 RESID 174 (V): -2.182 0.409 -2.793 -1.692 0.042 -0.539 RESID 175 (A): -0.173 -0.155 -2.441 -0.656 0.479 0.130 RESID 176 (C): -0.268 -0.030 -1.788 1.350 1.495 0.548 RESID 177 (S): -1.425 -0.080 -1.930 -0.960 0.188 0.328 RESID 178 (C): ----- -0.318 ----- 0.217 -0.627 -0.139 RESID 179 (D): 0.520 -0.118 ----- 0.522 1.355 -0.440 RESID 180 (D): -2.197 -0.028 -2.090 0.067 0.439 -0.003 RESID 181 (Q): -1.554 -0.492 -2.018 0.398 0.127 -0.361 RESID 182 (N): -4.068 -0.170 ----- 0.404 0.147 0.640 RESID 183 (L): -1.169 0.411 ----- -0.613 3.408 0.254 RESID 184 (T): -0.306 -0.410 -2.423 -0.996 -0.321 0.846 RESID 185 (M): -1.977 0.301 -1.314 0.940 -1.483 -0.333 RESID 186 (C): 0.800 -0.096 -4.331 -0.611 0.180 0.455 RESID 187 (Q): -1.938 0.392 -1.642 -0.947 1.264 0.004 RESID 188 (I): 0.395 -0.370 -2.652 2.361 1.150 -0.208 RESID 189 (S): 1.423 -0.190 ----- -0.552 0.291 0.431 RESID 190 (E): 3.760 -0.023 -2.607 -0.725 0.460 0.091 RESID 191 (Q): 0.212 0.163 -2.715 0.615 0.967 0.124 RESID 192 (I): -2.677 0.397 -2.857 -0.667 1.610 0.194 RESID 193 (Y): -2.486 -0.053 -2.599 0.266 -0.875 0.651 RESID 194 (Y): -3.282 0.766 -2.351 0.014 1.065 0.640 RESID 195 (K): -0.807 -0.309 -2.288 0.882 0.305 1.111 RESID 196 (V): 4.602 0.086 -0.987 2.851 -0.809 0.840 RESID 197 (I): 0.863 0.553 -3.576 -0.586 1.185 0.044 RESID 198 (K): 4.181 0.016 -5.737 0.863 1.055 0.211 RESID 199 (D): -2.140 0.125 -2.172 0.657 -0.306 -0.286 RESID 200 (I): -0.173 -0.317 -1.483 1.833 -0.482 0.638 RESID 201 (E): -2.966 -0.008 -3.991 -0.839 -0.272 -0.229 RESID 202 (P): ----- -0.346 -1.569 -0.562 -0.973 ----- RESID 203 (G): 0.736 ----- -1.466 0.000 ----- 0.583 RESID 204 (E): -0.416 0.168 -2.311 1.085 -0.303 0.172 RESID 205 (E): -1.076 -1.224 -0.761 0.957 -2.122 -0.898 RESID 206 (L): 3.757 -0.337 -2.763 2.725 -1.226 0.385 RESID 207 (L): 0.684 1.005 ----- 0.147 4.125 1.321 RESID 208 (V): 2.504 0.781 -1.021 -0.531 -0.110 0.503 RESID 209 (H): -0.895 -0.158 ----- 2.794 4.560 -1.140 RESID 210 (V): -2.512 -0.041 ----- 0.448 -1.052 -0.172 RESID 211 (K): -1.018 0.336 -3.218 -2.007 2.000 -0.311 RESID 212 (E): 2.545 -0.100 -2.177 0.698 0.083 0.405 RESID 213 (G): 3.092 ----- -1.158 0.098 ----- 1.002 RESID 214 (V): -3.254 -0.455 -1.808 -1.445 -0.246 -0.551 RESID 215 (Y): 5.197 0.112 -2.160 -3.925 0.995 -0.066 RESID 216 (P): ----- -0.107 -3.401 0.302 -0.003 ----- RESID 217 (L): 4.464 -0.069 -2.298 0.622 2.513 -0.181 RESID 218 (G): 2.917 ----- -3.753 0.015 ----- 1.125 RESID 219 (T): -1.930 -0.262 -2.476 1.606 2.056 0.343 RESID 220 (V): 0.279 0.229 -4.341 -0.623 1.784 0.928 RESID 221 (P): ----- 0.100 ----- -5.074 1.245 ----- RESID 222 (P): ----- 0.127 -3.337 -1.554 0.322 ----- RESID 223 (G): 1.436 ----- -2.699 0.156 ----- 0.035 RESID 224 (L): 2.768 -0.541 -1.800 0.182 0.325 0.516 RESID 225 (D): 3.632 -0.055 -3.467 -1.023 -0.194 -0.142 DATA CS_STAT_INFO N RMS: 3.525 ppm Count: 156 Average Difference: -1.052 +/- 3.375 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 188 Average Difference: 0.028 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 2.602 ppm Count: 160 Average Difference: 2.396 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 173 Average Difference: 0.017 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 157 Average Difference: -0.267 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 158 Average Difference: -0.145 +/- 0.506 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.657 -0.227 RESID 52 (S): C 172.144 172.144 174.134 -1.990 RESID 52 (S): CA 58.527 58.527 57.401 1.126 RESID 52 (S): CB 63.946 63.946 62.587 1.359 RESID 53 (G): N 110.774 110.774 109.336 1.438 RESID 53 (G): C 170.744 170.744 173.546 -2.802 RESID 53 (G): CA 45.110 45.110 45.677 -0.567 RESID 53 (G): H 8.471 8.471 7.702 0.769 RESID 54 (F): N 120.775 120.775 121.132 -0.357 RESID 54 (F): HA 4.640 4.640 4.736 -0.096 RESID 54 (F): C 171.437 171.437 174.332 -2.895 RESID 54 (F): CA 55.790 55.790 53.553 2.237 RESID 54 (F): CB 39.224 39.224 39.677 -0.453 RESID 54 (F): H 8.047 8.047 7.758 0.289 RESID 55 (P): HA 4.479 4.479 4.438 0.041 RESID 55 (P): C 174.390 174.390 176.741 -2.351 RESID 55 (P): CA 63.452 63.452 63.281 0.171 RESID 55 (P): CB 32.207 32.207 31.565 0.642 RESID 56 (T): N 113.925 113.925 119.937 -6.012 RESID 56 (T): HA 4.340 4.340 4.322 0.018 RESID 56 (T): C 172.146 172.146 174.591 -2.445 RESID 56 (T): CA 61.752 61.752 63.036 -1.284 RESID 56 (T): CB 70.179 70.179 69.319 0.860 RESID 56 (T): H 8.264 8.264 8.436 -0.172 RESID 57 (S): N 117.375 117.375 115.326 2.049 RESID 57 (S): HA 4.438 4.438 4.240 0.198 RESID 57 (S): C 172.095 172.095 173.113 -1.018 RESID 57 (S): CA 58.676 58.676 58.980 -0.304 RESID 57 (S): CB 63.957 63.957 63.059 0.898 RESID 57 (S): H 8.323 8.323 8.439 -0.116 RESID 58 (E): N 122.504 122.504 121.781 0.723 RESID 58 (E): HA 4.233 4.233 4.501 -0.268 RESID 58 (E): C 173.336 173.336 175.973 -2.637 RESID 58 (E): CA 56.854 56.854 55.568 1.286 RESID 58 (E): CB 30.463 30.463 31.165 -0.702 RESID 58 (E): H 8.449 8.449 7.977 0.472 RESID 59 (D): N 120.563 120.563 119.926 0.637 RESID 59 (D): HA 4.521 4.521 4.455 0.066 RESID 59 (D): C 173.225 173.225 175.188 -1.963 RESID 59 (D): CA 54.406 54.406 54.472 -0.066 RESID 59 (D): CB 41.335 41.335 40.734 0.601 RESID 59 (D): H 8.167 8.167 8.480 -0.313 RESID 60 (F): N 120.793 120.793 119.060 1.733 RESID 60 (F): HA 4.626 4.626 4.306 0.320 RESID 60 (F): C 172.838 172.838 174.838 -2.000 RESID 60 (F): CA 57.735 57.735 58.330 -0.595 RESID 60 (F): CB 39.727 39.727 38.438 1.289 RESID 60 (F): H 8.088 8.088 8.116 -0.028 RESID 61 (T): N 119.640 119.640 116.232 3.408 RESID 61 (T): HA 4.491 4.491 4.790 -0.299 RESID 61 (T): C 169.676 169.676 172.597 -2.921 RESID 61 (T): CA 59.981 59.981 59.761 0.220 RESID 61 (T): CB 70.028 70.028 69.908 0.120 RESID 61 (T): H 8.018 8.018 7.944 0.074 RESID 62 (P): HA 4.329 4.329 4.652 -0.323 RESID 62 (P): C 174.240 174.240 176.692 -2.452 RESID 62 (P): CA 63.183 63.183 62.494 0.689 RESID 62 (P): CB 32.342 32.342 32.160 0.182 RESID 63 (K): N 122.264 122.264 123.580 -1.316 RESID 63 (K): HA 4.272 4.272 4.186 0.086 RESID 63 (K): C 174.038 174.038 176.908 -2.870 RESID 63 (K): CA 56.222 56.222 57.315 -1.093 RESID 63 (K): CB 33.296 33.296 32.846 0.450 RESID 63 (K): H 8.444 8.444 8.570 -0.126 RESID 64 (E): N 122.351 122.351 117.474 4.877 RESID 64 (E): HA 4.258 4.258 4.669 -0.411 RESID 64 (E): C 174.233 174.233 175.256 -1.023 RESID 64 (E): CA 56.873 56.873 55.449 1.424 RESID 64 (E): CB 30.414 30.414 31.875 -1.461 RESID 64 (E): H 8.480 8.480 7.544 0.936 RESID 65 (G): N 110.469 110.469 108.418 2.051 RESID 65 (G): C 171.200 171.200 174.209 -3.009 RESID 65 (G): CA 45.165 45.165 46.117 -0.952 RESID 65 (G): H 8.469 8.469 8.624 -0.155 RESID 66 (S): N 116.744 116.744 116.163 0.581 RESID 66 (S): HA 4.764 4.764 4.816 -0.052 RESID 66 (S): C 170.460 170.460 174.719 -4.259 RESID 66 (S): CA 56.478 56.478 60.929 -4.451 RESID 66 (S): CB 63.693 63.693 61.329 2.364 RESID 66 (S): H 8.201 8.201 8.344 -0.143 RESID 67 (P): HA 4.386 4.386 4.053 0.333 RESID 67 (P): C 173.857 173.857 176.097 -2.240 RESID 67 (P): CA 63.281 63.281 64.527 -1.246 RESID 67 (P): CB 32.098 32.098 31.505 0.593 RESID 68 (Y): N 120.095 120.095 118.760 1.335 RESID 68 (Y): HA 4.492 4.492 4.414 0.078 RESID 68 (Y): C 172.715 172.715 175.399 -2.684 RESID 68 (Y): CA 58.093 58.093 58.237 -0.144 RESID 68 (Y): CB 39.015 39.015 38.563 0.452 RESID 68 (Y): H 8.082 8.082 8.109 -0.027 RESID 69 (E): N 123.930 123.930 128.879 -4.949 RESID 69 (E): HA 4.215 4.215 4.397 -0.182 RESID 69 (E): C 172.254 172.254 175.406 -3.152 RESID 69 (E): CA 55.675 55.675 56.240 -0.565 RESID 69 (E): CB 31.093 31.093 31.135 -0.042 RESID 69 (E): H 7.923 7.923 7.895 0.028 RESID 70 (A): N 127.077 127.077 121.976 5.101 RESID 70 (A): HA 4.451 4.451 4.024 0.427 RESID 70 (A): C 172.765 172.765 175.728 -2.963 RESID 70 (A): CA 50.567 50.567 52.182 -1.615 RESID 70 (A): CB 18.263 18.263 16.874 1.389 RESID 70 (A): H 8.181 8.181 7.587 0.594 RESID 71 (P): HA 4.359 4.359 4.198 0.161 RESID 71 (P): C 173.821 173.821 177.509 -3.688 RESID 71 (P): CA 62.961 62.961 64.600 -1.639 RESID 71 (P): CB 32.176 32.176 32.357 -0.181 RESID 72 (V): N 120.354 120.354 114.824 5.530 RESID 72 (V): HA 4.016 4.016 3.872 0.144 RESID 72 (V): C 172.842 172.842 176.252 -3.410 RESID 72 (V): CA 62.143 62.143 63.764 -1.621 RESID 72 (V): CB 33.027 33.027 32.597 0.430 RESID 72 (V): H 8.086 8.086 7.879 0.207 RESID 73 (Y): N 125.130 125.130 119.243 5.887 RESID 73 (Y): HA 4.618 4.618 4.590 0.028 RESID 73 (Y): C 171.991 171.991 174.404 -2.413 RESID 73 (Y): CA 57.616 57.616 58.449 -0.833 RESID 73 (Y): CB 39.321 39.321 38.414 0.907 RESID 73 (Y): H 8.282 8.282 8.746 -0.464 RESID 74 (I): N 126.556 126.556 123.737 2.819 RESID 74 (I): HA 4.371 4.371 4.446 -0.075 RESID 74 (I): C 171.383 171.383 175.241 -3.858 RESID 74 (I): CA 58.034 58.034 58.269 -0.235 RESID 74 (I): CB 38.997 38.997 39.370 -0.373 RESID 74 (I): H 8.070 8.070 8.711 -0.641 RESID 75 (P): HA 4.200 4.200 4.425 -0.225 RESID 75 (P): C 174.350 174.350 176.454 -2.104 RESID 75 (P): CA 63.424 63.424 63.379 0.045 RESID 75 (P): CB 32.296 32.296 31.495 0.801 RESID 76 (E): N 120.037 120.037 120.069 -0.032 RESID 76 (E): HA 4.190 4.190 4.062 0.128 RESID 76 (E): C 173.531 173.531 177.137 -3.606 RESID 76 (E): CA 57.027 57.027 59.066 -2.039 RESID 76 (E): CB 30.427 30.427 29.452 0.975 RESID 76 (E): H 8.437 8.437 8.411 0.026 RESID 77 (D): N 120.575 120.575 117.381 3.194 RESID 77 (D): HA 4.588 4.588 4.585 0.003 RESID 77 (D): C 173.044 173.044 177.052 -4.008 RESID 77 (D): CA 54.336 54.336 55.388 -1.052 RESID 77 (D): CB 41.020 41.020 41.375 -0.355 RESID 77 (D): H 8.335 8.335 8.145 0.190 RESID 78 (I): N 122.111 122.111 122.811 -0.700 RESID 78 (I): HA 4.455 4.455 4.290 0.165 RESID 78 (I): C 171.247 171.247 174.417 -3.170 RESID 78 (I): CA 58.394 58.394 58.246 0.148 RESID 78 (I): CB 39.184 39.184 36.784 2.400 RESID 78 (I): H 7.719 7.719 7.776 -0.057 RESID 79 (P): HA 4.463 4.463 4.663 -0.200 RESID 79 (P): C 173.022 173.022 175.749 -2.727 RESID 79 (P): CA 62.999 62.999 62.307 0.692 RESID 79 (P): CB 31.525 31.525 32.325 -0.800 RESID 80 (I): N 123.157 123.157 118.590 4.567 RESID 80 (I): HA 4.274 4.274 4.849 -0.575 RESID 80 (I): C 170.580 170.580 173.677 -3.097 RESID 80 (I): CA 57.508 57.508 56.840 0.668 RESID 80 (I): CB 41.706 41.706 40.277 1.429 RESID 80 (I): H 8.064 8.064 8.081 -0.017 RESID 81 (P): HA 4.302 4.302 4.459 -0.157 RESID 81 (P): C 173.267 173.267 177.732 -4.465 RESID 81 (P): CA 63.302 63.302 62.457 0.845 RESID 81 (P): CB 32.515 32.515 32.327 0.188 RESID 82 (A): N 120.041 120.041 126.271 -6.230 RESID 82 (A): HA 4.109 4.109 3.842 0.267 RESID 82 (A): C 174.993 174.993 177.879 -2.886 RESID 82 (A): CA 54.203 54.203 54.681 -0.478 RESID 82 (A): CB 18.889 18.889 18.454 0.435 RESID 82 (A): H 8.198 8.198 8.725 -0.527 RESID 83 (D): N 112.789 112.789 115.477 -2.688 RESID 83 (D): HA 4.058 4.058 4.287 -0.229 RESID 83 (D): C 170.378 170.378 174.205 -3.827 RESID 83 (D): CA 54.467 54.467 55.026 -0.559 RESID 83 (D): CB 40.043 40.043 40.277 -0.234 RESID 83 (D): H 7.979 7.979 7.986 -0.007 RESID 84 (F): N 116.398 116.398 116.929 -0.531 RESID 84 (F): HA 5.321 5.321 5.177 0.144 RESID 84 (F): C 170.082 170.082 174.763 -4.681 RESID 84 (F): CA 55.924 55.924 55.976 -0.052 RESID 84 (F): CB 43.805 43.805 41.771 2.034 RESID 84 (F): H 7.815 7.815 7.424 0.391 RESID 85 (E): N 114.685 114.685 123.079 -8.394 RESID 85 (E): HA 4.749 4.749 4.752 -0.003 RESID 85 (E): C 171.666 171.666 174.730 -3.064 RESID 85 (E): CA 54.438 54.438 54.388 0.050 RESID 85 (E): CB 33.788 33.788 32.469 1.319 RESID 85 (E): H 8.975 8.975 9.333 -0.358 RESID 86 (L): N 123.010 123.010 127.863 -4.853 RESID 86 (L): HA 5.643 5.643 4.584 1.059 RESID 86 (L): C 174.140 174.140 175.919 -1.779 RESID 86 (L): CA 53.490 53.490 54.496 -1.006 RESID 86 (L): CB 43.065 43.065 43.455 -0.390 RESID 86 (L): H 8.676 8.676 8.821 -0.145 RESID 87 (R): N 119.397 119.397 123.073 -3.676 RESID 87 (R): HA 4.443 4.443 4.504 -0.061 RESID 87 (R): C 173.059 173.059 174.483 -1.424 RESID 87 (R): CA 55.249 55.249 54.734 0.515 RESID 87 (R): CB 32.472 32.472 31.909 0.563 RESID 87 (R): H 8.625 8.625 8.452 0.173 RESID 88 (E): N 124.841 124.841 125.377 -0.536 RESID 88 (E): HA 4.040 4.040 4.434 -0.394 RESID 88 (E): C 173.449 173.449 176.289 -2.840 RESID 88 (E): CA 59.203 59.203 57.700 1.503 RESID 88 (E): CB 30.222 30.222 30.395 -0.173 RESID 88 (E): H 8.901 8.901 8.911 -0.010 RESID 89 (S): N 120.127 120.127 118.044 2.083 RESID 89 (S): HA 3.839 3.839 5.048 -1.209 RESID 89 (S): CA 56.325 56.325 58.736 -2.411 RESID 89 (S): CB 63.971 63.971 65.840 -1.869 RESID 89 (S): H 9.243 9.243 8.790 0.453 RESID 90 (S): C 172.661 172.661 175.279 -2.618 RESID 90 (S): CA 60.661 60.661 57.967 2.694 RESID 90 (S): CB 64.349 64.349 64.043 0.306 RESID 90 (S): H 8.819 8.819 8.092 0.727 RESID 91 (I): N 128.603 128.603 115.354 13.249 RESID 91 (I): CA 56.852 56.852 59.902 -3.050 RESID 91 (I): CB 35.456 35.456 36.829 -1.373 RESID 91 (I): H 9.136 9.136 8.431 0.705 RESID 92 (P): HA 4.363 4.363 4.450 -0.087 RESID 92 (P): C 175.824 175.824 177.499 -1.675 RESID 92 (P): CA 64.222 64.222 64.337 -0.115 RESID 92 (P): CB 31.742 31.742 31.787 -0.045 RESID 93 (G): N 112.339 112.339 112.084 0.255 RESID 93 (G): C 172.267 172.267 174.678 -2.411 RESID 93 (G): CA 45.870 45.870 45.601 0.269 RESID 93 (G): H 8.867 8.867 8.800 0.067 RESID 94 (A): N 122.525 122.525 123.869 -1.344 RESID 94 (A): HA 4.183 4.183 4.762 -0.579 RESID 94 (A): C 174.910 174.910 177.159 -2.249 RESID 94 (A): CA 54.196 54.196 52.352 1.844 RESID 94 (A): CB 19.762 19.762 20.807 -1.045 RESID 94 (A): H 7.717 7.717 7.556 0.161 RESID 95 (G): N 105.191 105.191 106.836 -1.645 RESID 95 (G): C 170.989 170.989 173.109 -2.120 RESID 95 (G): CA 44.292 44.292 45.011 -0.719 RESID 95 (G): H 8.240 8.240 8.143 0.097 RESID 96 (L): N 123.649 123.649 120.462 3.187 RESID 96 (L): HA 4.108 4.108 4.456 -0.348 RESID 96 (L): C 173.988 173.988 176.858 -2.870 RESID 96 (L): CA 55.745 55.745 55.974 -0.229 RESID 96 (L): CB 43.589 43.589 42.217 1.372 RESID 96 (L): H 8.738 8.738 7.771 0.967 RESID 97 (G): N 109.780 109.780 106.575 3.205 RESID 97 (G): C 169.167 169.167 172.606 -3.439 RESID 97 (G): CA 43.700 43.700 45.008 -1.308 RESID 97 (G): H 8.817 8.817 8.128 0.689 RESID 98 (V): N 118.981 118.981 115.282 3.699 RESID 98 (V): HA 4.758 4.758 4.910 -0.152 RESID 98 (V): C 171.337 171.337 174.613 -3.276 RESID 98 (V): CA 62.239 62.239 58.646 3.593 RESID 98 (V): CB 33.959 33.959 34.480 -0.521 RESID 98 (V): H 8.789 8.789 8.147 0.642 RESID 99 (W): N 127.030 127.030 126.101 0.929 RESID 99 (W): HA 5.021 5.021 5.146 -0.125 RESID 99 (W): C 173.710 173.710 176.121 -2.411 RESID 99 (W): CA 55.577 55.577 56.108 -0.531 RESID 99 (W): CB 30.688 30.688 29.030 1.658 RESID 99 (W): H 9.475 9.475 9.484 -0.009 RESID 100 (A): N 124.398 124.398 129.193 -4.795 RESID 100 (A): HA 4.596 4.596 4.456 0.140 RESID 100 (A): C 177.712 177.712 177.135 0.577 RESID 100 (A): CA 53.541 53.541 52.761 0.780 RESID 100 (A): CB 19.977 19.977 18.964 1.013 RESID 100 (A): H 8.891 8.891 9.032 -0.141 RESID 101 (K): N 120.235 120.235 123.940 -3.705 RESID 101 (K): HA 4.503 4.503 4.320 0.183 RESID 101 (K): C 172.284 172.284 175.648 -3.364 RESID 101 (K): CA 56.091 56.091 55.789 0.301 RESID 101 (K): CB 32.425 32.425 32.950 -0.525 RESID 101 (K): H 8.691 8.691 8.733 -0.042 RESID 102 (R): N 116.561 116.561 116.177 0.384 RESID 102 (R): HA 4.602 4.602 4.485 0.117 RESID 102 (R): C 169.909 169.909 174.910 -5.001 RESID 102 (R): CA 53.700 53.700 54.020 -0.320 RESID 102 (R): CB 32.645 32.645 32.460 0.185 RESID 102 (R): H 7.701 7.701 7.311 0.390 RESID 103 (K): N 118.794 118.794 121.479 -2.685 RESID 103 (K): HA 4.626 4.626 4.386 0.240 RESID 103 (K): C 174.856 174.856 175.515 -0.659 RESID 103 (K): CA 56.208 56.208 55.587 0.620 RESID 103 (K): CB 33.104 33.104 31.358 1.746 RESID 103 (K): H 8.233 8.233 8.503 -0.270 RESID 104 (M): N 126.735 126.735 124.974 1.761 RESID 104 (M): HA 4.761 4.761 4.991 -0.230 RESID 104 (M): C 172.149 172.149 175.661 -3.512 RESID 104 (M): CA 53.856 53.856 55.942 -2.086 RESID 104 (M): CB 35.235 35.235 34.187 1.048 RESID 104 (M): H 9.428 9.428 8.213 1.215 RESID 105 (E): N 122.936 122.936 118.540 4.396 RESID 105 (E): HA 4.487 4.487 4.531 -0.044 RESID 105 (E): C 173.409 173.409 174.443 -1.034 RESID 105 (E): CA 54.831 54.831 54.646 0.185 RESID 105 (E): CB 32.214 32.214 32.640 -0.426 RESID 105 (E): H 9.056 9.056 8.637 0.419 RESID 106 (A): N 122.378 122.378 122.466 -0.088 RESID 106 (A): HA 3.587 3.587 4.226 -0.639 RESID 106 (A): C 175.534 175.534 178.172 -2.638 RESID 106 (A): CA 53.751 53.751 52.935 0.816 RESID 106 (A): CB 17.499 17.499 18.218 -0.719 RESID 106 (A): H 8.491 8.491 8.583 -0.092 RESID 107 (G): N 111.815 111.815 112.654 -0.839 RESID 107 (G): C 172.387 172.387 174.084 -1.697 RESID 107 (G): CA 44.818 44.818 44.953 -0.135 RESID 107 (G): H 8.969 8.969 8.723 0.246 RESID 108 (E): N 121.862 121.862 121.375 0.487 RESID 108 (E): HA 4.209 4.209 4.427 -0.218 RESID 108 (E): C 172.323 172.323 175.180 -2.857 RESID 108 (E): CA 59.041 59.041 56.148 2.893 RESID 108 (E): CB 30.801 30.801 30.592 0.209 RESID 108 (E): H 7.978 7.978 7.849 0.129 RESID 109 (R): N 120.380 120.380 120.158 0.222 RESID 109 (R): HA 5.452 5.452 5.622 -0.170 RESID 109 (R): C 172.971 172.971 175.521 -2.550 RESID 109 (R): CA 54.884 54.884 54.525 0.359 RESID 109 (R): CB 34.180 34.180 33.545 0.635 RESID 109 (R): H 8.607 8.607 8.610 -0.003 RESID 110 (L): N 122.879 122.879 122.242 0.637 RESID 110 (L): HA 5.020 5.020 5.183 -0.163 RESID 110 (L): C 172.972 172.972 176.058 -3.086 RESID 110 (L): CA 53.961 53.961 54.019 -0.058 RESID 110 (L): CB 45.416 45.416 44.777 0.639 RESID 110 (L): H 9.389 9.389 9.087 0.302 RESID 111 (G): N 108.477 108.477 108.500 -0.023 RESID 111 (G): C 168.520 168.520 171.814 -3.294 RESID 111 (G): CA 43.599 43.599 44.838 -1.239 RESID 111 (G): H 8.877 8.877 8.488 0.389 RESID 112 (P): HA 3.858 3.858 4.107 -0.249 RESID 112 (P): CA 62.473 62.473 61.880 0.593 RESID 112 (P): CB 35.305 35.305 32.222 3.083 RESID 113 (C): N 118.717 118.717 120.076 -1.359 RESID 113 (C): HA 4.290 4.290 3.971 0.319 RESID 113 (C): C 171.349 171.349 174.311 -2.962 RESID 113 (C): CA 58.331 58.331 59.594 -1.263 RESID 113 (C): CB 28.656 28.656 27.828 0.828 RESID 113 (C): H 8.701 8.701 7.654 1.047 RESID 114 (V): N 122.343 122.343 111.408 10.935 RESID 114 (V): HA 4.142 4.142 4.215 -0.073 RESID 114 (V): CA 62.188 62.188 60.706 1.482 RESID 114 (V): CB 32.921 32.921 34.304 -1.383 RESID 114 (V): H 8.237 8.237 6.974 1.263 RESID 115 (V): N 123.058 123.058 121.840 1.218 RESID 115 (V): HA 4.139 4.139 4.356 -0.217 RESID 115 (V): C 172.743 172.743 174.985 -2.242 RESID 115 (V): CA 61.879 61.879 62.779 -0.900 RESID 115 (V): CB 33.370 33.370 33.837 -0.467 RESID 115 (V): H 8.049 8.049 8.174 -0.125 RESID 116 (V): N 124.810 124.810 122.773 2.037 RESID 116 (V): HA 4.390 4.390 4.571 -0.181 RESID 116 (V): C 171.398 171.398 173.874 -2.476 RESID 116 (V): CA 59.689 59.689 59.298 0.391 RESID 116 (V): CB 33.203 33.203 32.541 0.662 RESID 116 (V): H 8.253 8.253 7.559 0.694 RESID 117 (P): HA 4.354 4.354 4.835 -0.481 RESID 117 (P): C 173.835 173.835 177.282 -3.447 RESID 117 (P): CA 62.992 62.992 61.624 1.368 RESID 117 (P): CB 32.213 32.213 32.802 -0.589 RESID 118 (R): N 121.257 121.257 116.416 4.841 RESID 118 (R): HA 4.225 4.225 4.131 0.094 RESID 118 (R): C 173.724 173.724 177.948 -4.224 RESID 118 (R): CA 56.202 56.202 56.836 -0.634 RESID 118 (R): CB 31.270 31.270 28.821 2.449 RESID 118 (R): H 8.287 8.287 8.791 -0.504 RESID 119 (A): N 124.909 124.909 120.980 3.929 RESID 119 (A): HA 4.240 4.240 3.997 0.243 RESID 119 (A): C 174.636 174.636 177.835 -3.199 RESID 119 (A): CA 52.548 52.548 53.531 -0.983 RESID 119 (A): CB 19.435 19.435 17.412 2.023 RESID 119 (A): H 8.344 8.344 8.700 -0.356 RESID 120 (A): N 123.145 123.145 121.625 1.520 RESID 120 (A): HA 4.237 4.237 3.968 0.269 RESID 120 (A): C 174.814 174.814 177.239 -2.425 RESID 120 (A): CA 52.503 52.503 54.738 -2.235 RESID 120 (A): CB 19.607 19.607 19.197 0.410 RESID 120 (A): H 8.144 8.144 8.168 -0.024 RESID 121 (A): N 122.898 122.898 115.966 6.932 RESID 121 (A): HA 4.276 4.276 4.125 0.151 RESID 121 (A): C 174.877 174.877 176.177 -1.300 RESID 121 (A): CA 52.526 52.526 51.739 0.788 RESID 121 (A): CB 19.652 19.652 18.740 0.912 RESID 121 (A): H 8.175 8.175 8.006 0.169 RESID 122 (K): N 120.199 120.199 119.858 0.341 RESID 122 (K): HA 4.288 4.288 4.572 -0.284 RESID 122 (K): C 174.079 174.079 176.610 -2.531 RESID 122 (K): CA 56.340 56.340 55.821 0.519 RESID 122 (K): CB 33.465 33.465 33.635 -0.170 RESID 122 (K): H 8.270 8.270 7.842 0.428 RESID 123 (E): N 121.574 121.574 116.847 4.727 RESID 123 (E): HA 4.149 4.149 4.497 -0.348 RESID 123 (E): C 174.001 174.001 176.096 -2.095 RESID 123 (E): CA 57.163 57.163 57.241 -0.078 RESID 123 (E): CB 30.195 30.195 30.326 -0.131 RESID 123 (E): H 8.510 8.510 8.979 -0.469 RESID 124 (T): N 112.720 112.720 112.160 0.560 RESID 124 (T): HA 4.237 4.237 4.647 -0.410 RESID 124 (T): C 171.486 171.486 172.789 -1.303 RESID 124 (T): CA 61.710 61.710 61.225 0.485 RESID 124 (T): CB 69.961 69.961 69.722 0.238 RESID 124 (T): H 7.874 7.874 7.883 -0.009 RESID 125 (D): N 122.220 122.220 119.284 2.936 RESID 125 (D): HA 4.531 4.531 4.770 -0.239 RESID 125 (D): C 173.272 173.272 176.506 -3.234 RESID 125 (D): CA 54.486 54.486 53.472 1.014 RESID 125 (D): CB 41.310 41.310 42.538 -1.228 RESID 125 (D): H 8.138 8.138 7.754 0.384 RESID 126 (F): N 120.262 120.262 116.165 4.097 RESID 126 (F): HA 4.494 4.494 4.277 0.217 RESID 126 (F): C 173.581 173.581 176.904 -3.323 RESID 126 (F): CA 58.198 58.198 60.800 -2.602 RESID 126 (F): CB 39.511 39.511 38.122 1.389 RESID 126 (F): H 8.129 8.129 8.742 -0.613 RESID 127 (G): N 110.244 110.244 106.215 4.029 RESID 127 (G): C 171.544 171.544 174.898 -3.354 RESID 127 (G): CA 45.653 45.653 44.482 1.171 RESID 127 (G): H 8.274 8.274 8.390 -0.116 RESID 128 (W): N 120.677 120.677 119.724 0.953 RESID 128 (W): HA 4.583 4.583 4.354 0.229 RESID 128 (W): C 173.767 173.767 174.945 -1.178 RESID 128 (W): CA 57.759 57.759 59.739 -1.980 RESID 128 (W): CB 29.746 29.746 29.226 0.520 RESID 128 (W): H 7.854 7.854 7.662 0.192 RESID 129 (E): N 121.560 121.560 113.888 7.672 RESID 129 (E): HA 4.104 4.104 4.132 -0.028 RESID 129 (E): C 173.635 173.635 177.680 -4.045 RESID 129 (E): CA 57.240 57.240 55.957 1.283 RESID 129 (E): CB 30.324 30.324 29.334 0.990 RESID 129 (E): H 8.399 8.399 6.941 1.458 RESID 130 (Q): N 120.507 120.507 119.299 1.208 RESID 130 (Q): HA 4.217 4.217 4.290 -0.073 RESID 130 (Q): C 173.104 173.104 176.882 -3.778 RESID 130 (Q): CA 56.195 56.195 56.373 -0.178 RESID 130 (Q): CB 29.658 29.658 30.835 -1.177 RESID 130 (Q): H 8.117 8.117 7.731 0.386 RESID 131 (I): N 121.917 121.917 115.523 6.394 RESID 131 (I): HA 4.127 4.127 4.361 -0.234 RESID 131 (I): C 173.479 173.479 174.995 -1.516 RESID 131 (I): CA 61.418 61.418 60.429 0.989 RESID 131 (I): CB 38.753 38.753 39.218 -0.465 RESID 131 (I): H 8.043 8.043 8.445 -0.402 RESID 132 (L): N 125.652 125.652 118.848 6.804 RESID 132 (L): HA 4.435 4.435 4.719 -0.284 RESID 132 (L): C 174.619 174.619 175.500 -0.881 RESID 132 (L): CA 55.161 55.161 55.949 -0.788 RESID 132 (L): CB 42.404 42.404 44.922 -2.518 RESID 132 (L): H 8.266 8.266 8.267 -0.001 RESID 133 (T): N 114.237 114.237 112.995 1.242 RESID 133 (T): HA 4.231 4.231 4.411 -0.180 RESID 133 (T): C 171.483 171.483 174.348 -2.865 RESID 133 (T): CA 61.850 61.850 62.012 -0.162 RESID 133 (T): CB 70.011 70.011 68.894 1.117 RESID 133 (T): H 8.031 8.031 8.139 -0.108 RESID 134 (D): N 122.360 122.360 120.188 2.172 RESID 134 (D): HA 4.616 4.616 4.598 0.018 RESID 134 (D): C 173.418 173.418 175.389 -1.971 RESID 134 (D): CA 54.601 54.601 54.429 0.172 RESID 134 (D): CB 41.288 41.288 42.119 -0.831 RESID 134 (D): H 8.288 8.288 7.778 0.510 RESID 135 (V): N 119.071 119.071 117.760 1.311 RESID 135 (V): HA 4.105 4.105 3.718 0.387 RESID 135 (V): C 173.372 173.372 174.447 -1.075 RESID 135 (V): CA 62.340 62.340 62.660 -0.320 RESID 135 (V): CB 33.053 33.053 30.860 2.193 RESID 135 (V): H 7.934 7.934 7.998 -0.064 RESID 136 (E): N 124.266 124.266 120.121 4.145 RESID 136 (E): HA 4.293 4.293 4.252 0.041 RESID 136 (E): C 173.594 173.594 175.578 -1.984 RESID 136 (E): CA 56.651 56.651 55.589 1.062 RESID 136 (E): CB 30.613 30.613 30.491 0.122 RESID 136 (E): H 8.385 8.385 7.756 0.629 RESID 137 (V): N 121.477 121.477 119.026 2.451 RESID 137 (V): HA 4.126 4.126 4.055 0.071 RESID 137 (V): C 173.356 173.356 175.454 -2.098 RESID 137 (V): CA 62.187 62.187 62.725 -0.538 RESID 137 (V): CB 33.140 33.140 31.783 1.357 RESID 137 (V): H 8.139 8.139 8.357 -0.218 RESID 138 (S): N 120.905 120.905 117.057 3.848 RESID 138 (S): HA 4.342 4.342 4.596 -0.254 RESID 138 (S): C 170.251 170.251 172.503 -2.252 RESID 138 (S): CA 56.286 56.286 57.273 -0.987 RESID 138 (S): CB 63.474 63.474 63.248 0.226 RESID 138 (S): H 8.429 8.429 7.604 0.825 RESID 139 (P): HA 4.410 4.410 4.513 -0.103 RESID 139 (P): C 174.425 174.425 176.093 -1.668 RESID 139 (P): CA 63.588 63.588 62.967 0.621 RESID 139 (P): CB 32.235 32.235 31.707 0.528 RESID 140 (Q): N 120.148 120.148 123.082 -2.934 RESID 140 (Q): HA 4.269 4.269 4.754 -0.485 RESID 140 (Q): C 173.522 173.522 175.530 -2.008 RESID 140 (Q): CA 56.195 56.195 54.353 1.842 RESID 140 (Q): CB 29.695 29.695 30.459 -0.764 RESID 140 (Q): H 8.407 8.407 8.161 0.246 RESID 141 (E): N 121.906 121.906 116.516 5.390 RESID 141 (E): HA 4.255 4.255 3.944 0.311 RESID 141 (E): C 174.411 174.411 176.380 -1.969 RESID 141 (E): CA 57.066 57.066 57.211 -0.145 RESID 141 (E): CB 30.239 30.239 29.475 0.764 RESID 141 (E): H 8.372 8.372 8.872 -0.500 RESID 142 (G): N 109.893 109.893 106.017 3.876 RESID 142 (G): C 171.415 171.415 174.381 -2.966 RESID 142 (G): CA 45.483 45.483 45.015 0.468 RESID 142 (G): H 8.439 8.439 8.637 -0.198 RESID 143 (C): N 118.750 118.750 118.189 0.561 RESID 143 (C): HA 4.523 4.523 4.905 -0.382 RESID 143 (C): C 172.064 172.064 175.161 -3.097 RESID 143 (C): CA 58.616 58.616 57.684 0.933 RESID 143 (C): CB 28.303 28.303 29.289 -0.986 RESID 143 (C): H 8.129 8.129 7.939 0.190 RESID 144 (I): N 123.351 123.351 119.965 3.386 RESID 144 (I): HA 4.242 4.242 3.795 0.447 RESID 144 (I): C 173.736 173.736 175.686 -1.950 RESID 144 (I): CA 61.464 61.464 62.648 -1.184 RESID 144 (I): CB 38.870 38.870 38.194 0.676 RESID 144 (I): H 8.283 8.283 7.994 0.289 RESID 145 (T): N 119.093 119.093 116.204 2.889 RESID 145 (T): HA 4.311 4.311 4.292 0.019 RESID 145 (T): C 171.494 171.494 174.041 -2.547 RESID 145 (T): CA 62.220 62.220 63.580 -1.360 RESID 145 (T): CB 69.808 69.808 69.577 0.231 RESID 145 (T): H 8.223 8.223 8.621 -0.398 RESID 146 (K): N 124.629 124.629 121.148 3.481 RESID 146 (K): HA 4.374 4.374 4.584 -0.210 RESID 146 (K): C 173.611 173.611 176.214 -2.603 RESID 146 (K): CA 56.308 56.308 56.639 -0.332 RESID 146 (K): CB 33.454 33.454 32.946 0.508 RESID 146 (K): H 8.297 8.297 8.256 0.041 RESID 147 (I): N 122.693 122.693 118.272 4.421 RESID 147 (I): HA 4.176 4.176 4.123 0.053 RESID 147 (I): C 173.623 173.623 174.465 -0.842 RESID 147 (I): CA 61.363 61.363 62.189 -0.826 RESID 147 (I): CB 38.938 38.938 38.233 0.705 RESID 147 (I): H 8.246 8.246 7.804 0.442 RESID 148 (S): N 119.456 119.456 118.003 1.453 RESID 148 (S): HA 4.436 4.436 4.523 -0.087 RESID 148 (S): C 171.932 171.932 173.615 -1.683 RESID 148 (S): CA 58.526 58.526 56.844 1.681 RESID 148 (S): CB 64.030 64.030 65.158 -1.128 RESID 148 (S): H 8.302 8.302 8.234 0.068 RESID 149 (E): N 123.074 123.074 121.860 1.214 RESID 149 (E): HA 4.266 4.266 4.354 -0.088 RESID 149 (E): C 173.430 173.430 175.865 -2.435 RESID 149 (E): CA 56.990 56.990 57.555 -0.565 RESID 149 (E): CB 30.644 30.644 29.842 0.802 RESID 149 (E): H 8.458 8.458 8.672 -0.214 RESID 150 (D): N 120.974 120.974 123.383 -2.409 RESID 150 (D): HA 4.594 4.594 4.583 0.011 RESID 150 (D): C 173.710 173.710 176.266 -2.556 RESID 150 (D): CA 54.358 54.358 55.156 -0.798 RESID 150 (D): CB 41.292 41.292 41.406 -0.114 RESID 150 (D): H 8.335 8.335 8.643 -0.308 RESID 151 (L): N 123.113 123.113 119.442 3.671 RESID 151 (L): HA 4.282 4.282 4.194 0.088 RESID 151 (L): C 175.545 175.545 177.943 -2.398 RESID 151 (L): CA 55.707 55.707 56.491 -0.784 RESID 151 (L): CB 42.160 42.160 42.446 -0.286 RESID 151 (L): H 8.232 8.232 7.911 0.321 RESID 152 (G): N 109.218 109.218 107.237 1.981 RESID 152 (G): C 171.965 171.965 174.946 -2.981 RESID 152 (G): CA 45.758 45.758 45.530 0.228 RESID 152 (G): H 8.459 8.459 9.062 -0.603 RESID 153 (S): N 115.453 115.453 117.066 -1.613 RESID 153 (S): HA 4.400 4.400 4.475 -0.075 RESID 153 (S): C 172.166 172.166 174.171 -2.005 RESID 153 (S): CA 58.773 58.773 59.872 -1.099 RESID 153 (S): CB 64.029 64.029 63.826 0.203 RESID 153 (S): H 8.101 8.101 8.601 -0.500 RESID 154 (E): N 122.670 122.670 116.824 5.846 RESID 154 (E): HA 4.238 4.238 4.459 -0.221 RESID 154 (E): C 173.872 173.872 174.860 -0.988 RESID 154 (E): CA 57.202 57.202 55.747 1.455 RESID 154 (E): CB 30.209 30.209 32.144 -1.935 RESID 154 (E): H 8.544 8.544 8.422 0.122 RESID 155 (K): N 121.098 121.098 121.164 -0.066 RESID 155 (K): HA 4.217 4.217 4.256 -0.039 RESID 155 (K): C 173.533 173.533 174.939 -1.406 RESID 155 (K): CA 56.645 56.645 55.390 1.255 RESID 155 (K): CB 33.184 33.184 29.763 3.421 RESID 155 (K): H 8.129 8.129 8.284 -0.155 RESID 156 (F): N 120.374 120.374 120.665 -0.291 RESID 156 (F): HA 4.639 4.639 4.429 0.210 RESID 156 (F): C 172.778 172.778 176.484 -3.706 RESID 156 (F): CA 57.750 57.750 58.016 -0.266 RESID 156 (F): CB 39.923 39.923 39.955 -0.032 RESID 156 (F): H 8.115 8.115 8.165 -0.050 RESID 157 (C): N 121.137 121.137 126.621 -5.484 RESID 157 (C): HA 4.517 4.517 4.487 0.030 RESID 157 (C): C 171.695 171.695 175.028 -3.333 RESID 157 (C): CA 58.322 58.322 59.008 -0.686 RESID 157 (C): CB 28.452 28.452 25.188 3.264 RESID 157 (C): H 8.217 8.217 8.904 -0.687 RESID 158 (V): N 122.426 122.426 123.377 -0.951 RESID 158 (V): HA 4.066 4.066 3.821 0.245 RESID 158 (V): C 173.053 173.053 176.188 -3.135 RESID 158 (V): CA 62.512 62.512 65.322 -2.810 RESID 158 (V): CB 33.068 33.068 32.413 0.655 RESID 158 (V): H 8.245 8.245 8.188 0.057 RESID 159 (D): N 123.630 123.630 115.292 8.338 RESID 159 (D): HA 4.585 4.585 4.773 -0.188 RESID 159 (D): C 173.728 173.728 175.086 -1.358 RESID 159 (D): CA 54.344 54.344 53.408 0.936 RESID 159 (D): CB 41.618 41.618 42.513 -0.895 RESID 159 (D): H 8.302 8.302 8.201 0.101 RESID 160 (A): N 125.219 125.219 119.518 5.701 RESID 160 (A): HA 4.213 4.213 4.778 -0.565 RESID 160 (A): C 175.395 175.395 179.264 -3.869 RESID 160 (A): CA 53.357 53.357 53.628 -0.271 RESID 160 (A): CB 19.170 19.170 20.500 -1.331 RESID 160 (A): H 8.337 8.337 8.406 -0.069 RESID 161 (N): N 116.445 116.445 116.979 -0.534 RESID 161 (N): HA 4.653 4.653 4.764 -0.111 RESID 161 (N): C 173.038 173.038 176.306 -3.268 RESID 161 (N): CA 53.804 53.804 54.948 -1.144 RESID 161 (N): CB 38.993 38.993 38.916 0.077 RESID 161 (N): H 8.413 8.413 8.624 -0.211 RESID 162 (Q): N 119.852 119.852 117.020 2.832 RESID 162 (Q): HA 4.283 4.283 4.147 0.136 RESID 162 (Q): C 173.449 173.449 175.675 -2.226 RESID 162 (Q): CA 56.338 56.338 57.974 -1.636 RESID 162 (Q): CB 29.469 29.469 28.741 0.727 RESID 162 (Q): H 8.093 8.093 8.190 -0.097 RESID 163 (A): N 124.311 124.311 121.474 2.837 RESID 163 (A): HA 4.294 4.294 4.717 -0.423 RESID 163 (A): C 175.716 175.716 177.600 -1.884 RESID 163 (A): CA 53.327 53.327 50.635 2.692 RESID 163 (A): CB 19.322 19.322 20.944 -1.622 RESID 163 (A): H 8.287 8.287 7.583 0.704 RESID 164 (G): N 107.761 107.761 104.366 3.395 RESID 164 (G): C 171.927 171.927 173.752 -1.825 RESID 164 (G): CA 45.689 45.689 45.135 0.554 RESID 164 (G): H 8.357 8.357 8.981 -0.624 RESID 165 (A): N 123.681 123.681 122.029 1.652 RESID 165 (A): HA 4.290 4.290 4.495 -0.205 RESID 165 (A): C 175.624 175.624 177.675 -2.051 RESID 165 (A): CA 53.518 53.518 51.786 1.732 RESID 165 (A): CB 19.295 19.295 20.078 -0.783 RESID 165 (A): H 8.203 8.203 8.738 -0.535 RESID 166 (G): N 106.409 106.409 106.651 -0.242 RESID 166 (G): C 172.334 172.334 175.638 -3.304 RESID 166 (G): CA 45.586 45.586 45.806 -0.220 RESID 166 (G): H 8.459 8.459 8.121 0.338 RESID 167 (S): N 116.445 116.445 115.887 0.558 RESID 167 (S): HA 4.280 4.280 4.251 0.029 RESID 167 (S): C 172.937 172.937 175.767 -2.830 RESID 167 (S): CA 60.394 60.394 61.128 -0.734 RESID 167 (S): CB 63.792 63.792 63.438 0.354 RESID 167 (S): H 8.067 8.067 7.917 0.150 RESID 168 (W): N 121.206 121.206 119.320 1.886 RESID 168 (W): HA 4.290 4.290 4.731 -0.441 RESID 168 (W): C 173.360 173.360 177.636 -4.276 RESID 168 (W): CA 58.193 58.193 57.824 0.369 RESID 168 (W): CB 27.867 27.867 28.669 -0.802 RESID 168 (W): H 8.188 8.188 8.554 -0.366 RESID 169 (L): N 119.610 119.610 120.987 -1.377 RESID 169 (L): HA 3.184 3.184 3.411 -0.227 RESID 169 (L): C 176.140 176.140 178.638 -2.498 RESID 169 (L): CA 57.390 57.390 56.789 0.601 RESID 169 (L): CB 41.436 41.436 40.426 1.010 RESID 169 (L): H 6.611 6.611 6.936 -0.325 RESID 170 (K): N 116.702 116.702 118.315 -1.613 RESID 170 (K): HA 3.988 3.988 3.988 0.000 RESID 170 (K): C 173.714 173.714 177.371 -3.657 RESID 170 (K): CA 57.649 57.649 58.673 -1.024 RESID 170 (K): CB 31.578 31.578 31.489 0.089 RESID 170 (K): H 7.538 7.538 8.140 -0.602 RESID 171 (Y): N 118.331 118.331 117.390 0.941 RESID 171 (Y): HA 4.151 4.151 4.358 -0.207 RESID 171 (Y): C 171.181 171.181 175.235 -4.054 RESID 171 (Y): CA 59.410 59.410 58.798 0.612 RESID 171 (Y): CB 38.753 38.753 38.523 0.230 RESID 171 (Y): H 7.541 7.541 7.505 0.036 RESID 172 (I): N 117.899 117.899 120.208 -2.309 RESID 172 (I): HA 3.853 3.853 4.112 -0.259 RESID 172 (I): C 174.361 174.361 175.397 -1.036 RESID 172 (I): CA 63.362 63.362 61.814 1.548 RESID 172 (I): CB 37.455 37.455 36.385 1.070 RESID 172 (I): H 6.845 6.845 7.171 -0.326 RESID 173 (R): N 130.233 130.233 126.868 3.365 RESID 173 (R): HA 4.298 4.298 4.712 -0.414 RESID 173 (R): H 9.231 9.231 7.702 1.529 RESID 174 (V): N 118.466 118.466 120.492 -2.026 RESID 174 (V): HA 4.353 4.353 4.000 0.353 RESID 174 (V): C 173.392 173.392 175.791 -2.399 RESID 174 (V): CA 60.996 60.996 62.856 -1.860 RESID 174 (V): CB 32.766 32.766 32.439 0.327 RESID 174 (V): H 7.786 7.786 8.504 -0.718 RESID 175 (A): N 127.025 127.025 127.270 -0.245 RESID 175 (A): HA 4.157 4.157 4.250 -0.093 RESID 175 (A): C 174.953 174.953 177.926 -2.973 RESID 175 (A): CA 51.798 51.798 52.673 -0.875 RESID 175 (A): CB 20.074 20.074 19.673 0.401 RESID 175 (A): H 8.472 8.472 8.413 0.059 RESID 176 (C): N 119.623 119.623 118.624 0.999 RESID 176 (C): HA 4.415 4.415 4.376 0.039 RESID 176 (C): C 172.459 172.459 174.500 -2.041 RESID 176 (C): CA 60.590 60.590 58.283 2.307 RESID 176 (C): CB 28.088 28.088 27.032 1.056 RESID 176 (C): H 9.365 9.365 8.538 0.827 RESID 177 (S): N 113.602 113.602 116.016 -2.414 RESID 177 (S): HA 4.589 4.589 4.642 -0.053 RESID 177 (S): C 171.947 171.947 174.359 -2.412 RESID 177 (S): CA 56.587 56.587 57.541 -0.954 RESID 177 (S): CB 65.483 65.483 66.097 -0.613 RESID 177 (S): H 8.067 8.067 7.599 0.468 RESID 178 (C): HA 3.963 3.963 4.202 -0.239 RESID 178 (C): CA 60.671 60.671 61.795 -1.124 RESID 178 (C): CB 27.058 27.058 27.717 -0.659 RESID 178 (C): H 8.728 8.728 8.935 -0.207 RESID 179 (D): N 120.127 120.127 119.093 1.034 RESID 179 (D): HA 4.386 4.386 4.463 -0.077 RESID 179 (D): CA 56.665 56.665 56.383 0.282 RESID 179 (D): CB 40.846 40.846 40.376 0.470 RESID 179 (D): H 8.083 8.083 8.361 -0.278 RESID 180 (D): N 115.812 115.812 116.752 -0.940 RESID 180 (D): HA 4.592 4.592 4.455 0.137 RESID 180 (D): C 172.912 172.912 175.936 -3.024 RESID 180 (D): CA 53.916 53.916 54.798 -0.882 RESID 180 (D): CB 41.785 41.785 40.963 0.822 RESID 180 (D): H 7.563 7.563 8.217 -0.654 RESID 181 (Q): N 118.433 118.433 119.319 -0.886 RESID 181 (Q): HA 3.784 3.784 4.125 -0.341 RESID 181 (Q): C 172.582 172.582 174.988 -2.406 RESID 181 (Q): CA 56.333 56.333 56.796 -0.463 RESID 181 (Q): CB 28.935 28.935 28.801 0.134 RESID 181 (Q): H 7.008 7.008 7.507 -0.499 RESID 182 (N): N 118.522 118.522 122.112 -3.590 RESID 182 (N): HA 4.615 4.615 4.844 -0.229 RESID 182 (N): CA 53.392 53.392 52.166 1.226 RESID 182 (N): CB 39.505 39.505 38.673 0.832 RESID 182 (N): H 8.833 8.833 8.298 0.535 RESID 183 (L): N 119.730 119.730 121.467 -1.737 RESID 183 (L): HA 5.054 5.054 4.707 0.347 RESID 183 (L): CA 53.692 53.692 54.842 -1.150 RESID 183 (L): CB 47.653 47.653 44.207 3.446 RESID 183 (L): H 8.068 8.068 7.724 0.344 RESID 184 (T): N 115.683 115.683 116.651 -0.968 RESID 184 (T): HA 4.431 4.431 4.962 -0.531 RESID 184 (T): C 170.257 170.257 172.614 -2.357 RESID 184 (T): CA 59.674 59.674 59.784 -0.110 RESID 184 (T): CB 71.541 71.541 71.105 0.436 RESID 184 (T): H 9.113 9.113 8.100 1.014 RESID 185 (M): N 123.282 123.282 121.704 1.578 RESID 185 (M): HA 5.156 5.156 4.644 0.512 RESID 185 (M): C 172.619 172.619 173.689 -1.070 RESID 185 (M): CA 55.632 55.632 54.447 1.185 RESID 185 (M): CB 35.096 35.096 36.073 -0.977 RESID 185 (M): H 8.449 8.449 8.284 0.165 RESID 186 (C): N 120.292 120.292 120.477 -0.185 RESID 186 (C): HA 4.925 4.925 4.895 0.030 RESID 186 (C): C 168.950 168.950 172.997 -4.047 RESID 186 (C): CA 56.433 56.433 55.682 0.751 RESID 186 (C): CB 31.289 31.289 31.177 0.112 RESID 186 (C): H 9.194 9.194 8.610 0.584 RESID 187 (Q): N 122.693 122.693 125.299 -2.606 RESID 187 (Q): HA 5.298 5.298 4.991 0.307 RESID 187 (Q): C 172.800 172.800 174.795 -1.995 RESID 187 (Q): CA 54.869 54.869 54.890 -0.021 RESID 187 (Q): CB 31.012 31.012 29.720 1.292 RESID 187 (Q): H 8.701 8.701 8.714 -0.014 RESID 188 (I): N 126.644 126.644 127.280 -0.636 RESID 188 (I): HA 4.259 4.259 4.475 -0.216 RESID 188 (I): C 173.465 173.465 176.387 -2.922 RESID 188 (I): CA 61.016 61.016 60.673 0.343 RESID 188 (I): CB 40.103 40.103 39.299 0.804 RESID 188 (I): H 9.013 9.013 8.907 0.106 RESID 189 (S): N 124.370 124.370 123.206 1.164 RESID 189 (S): HA 3.955 3.955 4.137 -0.182 RESID 189 (S): CA 59.616 59.616 59.461 0.155 RESID 189 (S): CB 61.866 61.866 61.766 0.100 RESID 189 (S): H 9.346 9.346 9.452 -0.106 RESID 190 (E): N 115.111 115.111 113.853 1.258 RESID 190 (E): HA 3.982 3.982 4.053 -0.071 RESID 190 (E): C 172.624 172.624 175.326 -2.702 RESID 190 (E): CA 57.580 57.580 58.210 -0.630 RESID 190 (E): CB 28.437 28.437 28.529 -0.092 RESID 190 (E): H 8.668 8.668 8.804 -0.136 RESID 191 (Q): N 118.304 118.304 118.154 0.150 RESID 191 (Q): HA 4.642 4.642 4.544 0.098 RESID 191 (Q): C 171.399 171.399 174.454 -3.055 RESID 191 (Q): CA 54.788 54.788 54.503 0.285 RESID 191 (Q): CB 32.559 32.559 31.161 1.398 RESID 191 (Q): H 7.982 7.982 7.830 0.152 RESID 192 (I): N 121.711 121.711 123.909 -2.198 RESID 192 (I): HA 4.690 4.690 4.086 0.604 RESID 192 (I): C 172.023 172.023 174.881 -2.858 RESID 192 (I): CA 59.866 59.866 60.751 -0.885 RESID 192 (I): CB 38.634 38.634 36.942 1.692 RESID 192 (I): H 8.600 8.600 8.432 0.168 RESID 193 (Y): N 123.373 123.373 126.849 -3.476 RESID 193 (Y): HA 4.842 4.842 5.000 -0.158 RESID 193 (Y): C 172.382 172.382 174.639 -2.257 RESID 193 (Y): CA 56.652 56.652 56.546 0.106 RESID 193 (Y): CB 42.325 42.325 43.153 -0.828 RESID 193 (Y): H 8.824 8.824 8.644 0.180 RESID 194 (Y): N 117.887 117.887 122.253 -4.366 RESID 194 (Y): HA 5.531 5.531 4.705 0.826 RESID 194 (Y): C 172.598 172.598 174.597 -1.999 RESID 194 (Y): CA 55.513 55.513 56.401 -0.888 RESID 194 (Y): CB 40.378 40.378 39.442 0.936 RESID 194 (Y): H 9.007 9.007 9.258 -0.251 RESID 195 (K): N 123.103 123.103 123.646 -0.543 RESID 195 (K): HA 5.191 5.191 5.370 -0.179 RESID 195 (K): C 172.668 172.668 174.544 -1.876 RESID 195 (K): CA 54.606 54.606 53.686 0.920 RESID 195 (K): CB 36.390 36.390 37.120 -0.730 RESID 195 (K): H 9.183 9.183 7.864 1.319 RESID 196 (V): N 127.455 127.455 122.412 5.043 RESID 196 (V): HA 4.463 4.463 4.362 0.101 RESID 196 (V): C 176.096 176.096 177.187 -1.091 RESID 196 (V): CA 63.280 63.280 60.836 2.444 RESID 196 (V): CB 32.058 32.058 32.901 -0.843 RESID 196 (V): H 9.069 9.069 7.914 1.155 RESID 197 (I): N 122.707 122.707 122.648 0.059 RESID 197 (I): HA 4.559 4.559 4.145 0.414 RESID 197 (I): C 172.052 172.052 175.818 -3.766 RESID 197 (I): CA 61.542 61.542 62.821 -1.278 RESID 197 (I): CB 39.597 39.597 38.054 1.543 RESID 197 (I): H 8.640 8.640 8.720 -0.080 RESID 198 (K): N 121.505 121.505 117.740 3.765 RESID 198 (K): HA 4.540 4.540 4.495 0.045 RESID 198 (K): C 169.146 169.146 174.760 -5.614 RESID 198 (K): CA 54.808 54.808 54.066 0.742 RESID 198 (K): CB 35.295 35.295 33.686 1.609 RESID 198 (K): H 7.667 7.667 7.469 0.198 RESID 199 (D): N 118.530 118.530 120.676 -2.146 RESID 199 (D): HA 4.624 4.624 4.448 0.176 RESID 199 (D): C 173.737 173.737 176.059 -2.322 RESID 199 (D): CA 55.834 55.834 55.417 0.416 RESID 199 (D): CB 40.823 40.823 41.187 -0.364 RESID 199 (D): H 8.183 8.183 8.432 -0.249 RESID 200 (I): N 124.517 124.517 124.620 -0.103 RESID 200 (I): HA 4.196 4.196 4.366 -0.170 RESID 200 (I): C 172.934 172.934 174.346 -1.412 RESID 200 (I): CA 61.457 61.457 60.119 1.338 RESID 200 (I): CB 41.101 41.101 41.075 0.026 RESID 200 (I): H 8.867 8.867 8.193 0.674 RESID 201 (E): N 126.092 126.092 127.203 -1.111 RESID 201 (E): HA 4.531 4.531 4.577 -0.046 RESID 201 (E): C 170.707 170.707 174.953 -4.246 RESID 201 (E): CA 53.819 53.819 53.726 0.093 RESID 201 (E): CB 29.076 29.076 29.221 -0.145 RESID 201 (E): H 8.614 8.614 8.645 -0.031 RESID 202 (P): HA 3.721 3.721 4.157 -0.436 RESID 202 (P): C 175.467 175.467 177.183 -1.716 RESID 202 (P): CA 63.251 63.251 63.929 -0.678 RESID 202 (P): CB 30.901 30.901 32.021 -1.120 RESID 203 (G): N 110.177 110.177 110.022 0.155 RESID 203 (G): C 171.585 171.585 172.873 -1.288 RESID 203 (G): CA 45.220 45.220 45.254 -0.034 RESID 203 (G): H 8.901 8.901 8.477 0.424 RESID 204 (E): N 119.732 119.732 119.875 -0.143 RESID 204 (E): HA 4.855 4.855 4.919 -0.064 RESID 204 (E): C 172.035 172.035 174.406 -2.371 RESID 204 (E): CA 55.747 55.747 54.363 1.384 RESID 204 (E): CB 31.856 31.856 32.352 -0.496 RESID 204 (E): H 7.792 7.792 7.558 0.234 RESID 205 (E): N 124.742 124.742 125.929 -1.187 RESID 205 (E): HA 3.550 3.550 4.764 -1.214 RESID 205 (E): C 173.941 173.941 175.001 -1.060 RESID 205 (E): CA 56.032 56.032 55.258 0.774 RESID 205 (E): CB 28.944 28.944 30.387 -1.443 RESID 205 (E): H 7.828 7.828 8.966 -1.138 RESID 206 (L): N 130.316 130.316 126.603 3.713 RESID 206 (L): HA 4.338 4.338 4.768 -0.430 RESID 206 (L): C 171.987 171.987 174.904 -2.917 RESID 206 (L): CA 56.335 56.335 53.847 2.487 RESID 206 (L): CB 41.774 41.774 44.112 -2.338 RESID 206 (L): H 8.901 8.901 8.155 0.746 RESID 207 (L): N 124.376 124.376 124.792 -0.416 RESID 207 (L): HA 5.718 5.718 4.754 0.964 RESID 207 (L): CA 53.666 53.666 53.081 0.585 RESID 207 (L): CB 48.044 48.044 42.961 5.083 RESID 207 (L): H 9.386 9.386 8.486 0.900 RESID 208 (V): N 122.377 122.377 120.124 2.253 RESID 208 (V): HA 4.922 4.922 4.199 0.723 RESID 208 (V): C 173.067 173.067 173.636 -0.569 RESID 208 (V): CA 58.885 58.885 60.058 -1.173 RESID 208 (V): CB 35.485 35.485 35.236 0.249 RESID 208 (V): H 8.586 8.586 8.234 0.352 RESID 209 (H): N 121.738 121.738 122.113 -0.375 RESID 209 (H): HA 4.669 4.669 4.850 -0.181 RESID 209 (H): CA 57.335 57.335 54.117 3.218 RESID 209 (H): CB 33.049 33.049 29.263 3.786 RESID 209 (H): H 7.493 7.493 8.751 -1.258 RESID 210 (V): N 122.649 122.649 124.797 -2.148 RESID 210 (V): HA 4.126 4.126 4.129 -0.003 RESID 210 (V): CA 61.717 61.717 61.346 0.371 RESID 210 (V): CB 33.667 33.667 34.505 -0.839 RESID 210 (V): H 7.818 7.818 8.357 -0.539 RESID 211 (K): N 125.347 125.347 123.228 2.119 RESID 211 (K): HA 4.203 4.203 3.803 0.400 RESID 211 (K): C 173.651 173.651 176.880 -3.229 RESID 211 (K): CA 56.847 56.847 58.889 -2.042 RESID 211 (K): CB 33.181 33.181 31.073 2.108 RESID 211 (K): H 8.472 8.472 8.779 -0.307 RESID 212 (E): N 122.227 122.227 122.887 -0.660 RESID 212 (E): HA 4.219 4.219 4.288 -0.069 RESID 212 (E): C 174.153 174.153 175.961 -1.808 RESID 212 (E): CA 57.040 57.040 55.716 1.324 RESID 212 (E): CB 30.321 30.321 28.386 1.935 RESID 212 (E): H 8.540 8.540 8.121 0.419 RESID 213 (G): N 109.660 109.660 107.756 1.904 RESID 213 (G): C 170.776 170.776 172.982 -2.206 RESID 213 (G): CA 45.483 45.483 44.599 0.884 RESID 213 (G): H 8.331 8.331 8.146 0.185 RESID 214 (V): N 118.747 118.747 122.681 -3.934 RESID 214 (V): HA 4.034 4.034 4.105 -0.071 RESID 214 (V): C 172.551 172.551 173.437 -0.886 RESID 214 (V): CA 62.180 62.180 63.052 -0.872 RESID 214 (V): CB 33.058 33.058 32.743 0.314 RESID 214 (V): H 7.622 7.622 9.027 -1.405 RESID 215 (Y): N 124.188 124.188 118.058 6.130 RESID 215 (Y): HA 4.841 4.841 4.786 0.055 RESID 215 (Y): C 171.523 171.523 173.201 -1.678 RESID 215 (Y): CA 55.538 55.538 59.031 -3.493 RESID 215 (Y): CB 38.556 38.556 38.617 -0.061 RESID 215 (Y): H 8.234 8.234 7.669 0.565 RESID 216 (P): HA 4.396 4.396 4.483 -0.087 RESID 216 (P): C 173.693 173.693 177.757 -4.064 RESID 216 (P): CA 63.337 63.337 62.374 0.963 RESID 216 (P): CB 32.156 32.156 32.351 -0.195 RESID 217 (L): N 121.790 121.790 118.907 2.883 RESID 217 (L): HA 4.269 4.269 4.102 0.167 RESID 217 (L): C 175.250 175.250 178.635 -3.385 RESID 217 (L): CA 55.794 55.794 56.673 -0.879 RESID 217 (L): CB 42.285 42.285 41.606 0.679 RESID 217 (L): H 8.181 8.181 8.365 -0.184 RESID 218 (G): N 109.749 109.749 102.293 7.456 RESID 218 (G): C 171.426 171.426 174.957 -3.531 RESID 218 (G): CA 45.467 45.467 45.414 0.053 RESID 218 (G): H 8.430 8.430 8.292 0.138 RESID 219 (T): N 113.890 113.890 113.847 0.043 RESID 219 (T): HA 4.129 4.129 4.437 -0.308 RESID 219 (T): C 171.502 171.502 172.966 -1.464 RESID 219 (T): CA 61.997 61.997 61.180 0.817 RESID 219 (T): CB 70.147 70.147 69.897 0.250 RESID 219 (T): H 7.926 7.926 7.660 0.266 RESID 220 (V): N 124.217 124.217 124.914 -0.697 RESID 220 (V): HA 4.345 4.345 4.445 -0.100 RESID 220 (V): C 171.356 171.356 174.802 -3.446 RESID 220 (V): CA 59.847 59.847 58.400 1.447 RESID 220 (V): CB 32.863 32.863 31.940 0.923 RESID 220 (V): H 8.189 8.189 8.345 -0.155 RESID 221 (P): HA 4.529 4.529 4.584 -0.055 RESID 221 (P): CA 61.629 61.629 65.833 -4.204 RESID 221 (P): CB 31.107 31.107 30.406 0.701 RESID 222 (P): HA 4.401 4.401 4.327 0.074 RESID 222 (P): C 174.879 174.879 177.186 -2.307 RESID 222 (P): CA 63.236 63.236 63.569 -0.333 RESID 222 (P): CB 32.283 32.283 31.851 0.432 RESID 223 (G): N 108.858 108.858 106.871 1.987 RESID 223 (G): C 171.515 171.515 173.524 -2.009 RESID 223 (G): CA 45.372 45.372 44.132 1.240 RESID 223 (G): H 8.399 8.399 7.375 1.024 RESID 224 (L): N 121.511 121.511 121.713 -0.202 RESID 224 (L): HA 4.355 4.355 4.455 -0.100 RESID 224 (L): C 174.390 174.390 176.994 -2.604 RESID 224 (L): CA 55.296 55.296 56.139 -0.843 RESID 224 (L): CB 42.614 42.614 42.393 0.221 RESID 224 (L): H 8.077 8.077 8.526 -0.449 RESID 225 (D): N 121.091 121.091 115.436 5.655 RESID 225 (D): HA 4.604 4.604 4.635 -0.031 RESID 225 (D): C 172.452 172.452 175.879 -3.427 RESID 225 (D): CA 54.462 54.462 54.289 0.173 RESID 225 (D): CB 41.353 41.353 41.367 -0.014 RESID 225 (D): H 8.411 8.411 8.432 -0.021 N HA C CA CB H RESID 53 (G): 1.438 ----- -2.802 -0.567 ----- 0.769 RESID 54 (F): -0.357 -0.096 -2.895 2.237 -0.453 0.289 RESID 55 (P): ----- 0.041 -2.351 0.171 0.642 ----- RESID 56 (T): -6.012 0.018 -2.445 -1.284 0.860 -0.172 RESID 57 (S): 2.049 0.198 -1.018 -0.304 0.898 -0.116 RESID 58 (E): 0.723 -0.268 -2.637 1.286 -0.702 0.472 RESID 59 (D): 0.637 0.066 -1.963 -0.066 0.601 -0.313 RESID 60 (F): 1.733 0.320 -2.000 -0.595 1.289 -0.028 RESID 61 (T): 3.408 -0.299 -2.921 0.220 0.120 0.074 RESID 62 (P): ----- -0.323 -2.452 0.689 0.182 ----- RESID 63 (K): -1.316 0.086 -2.870 -1.093 0.450 -0.126 RESID 64 (E): 4.877 -0.411 -1.023 1.424 -1.461 0.936 RESID 65 (G): 2.051 ----- -3.009 -0.952 ----- -0.155 RESID 66 (S): 0.581 -0.052 -4.259 -4.451 2.364 -0.143 RESID 67 (P): ----- 0.333 -2.240 -1.246 0.593 ----- RESID 68 (Y): 1.335 0.078 -2.684 -0.144 0.452 -0.027 RESID 69 (E): -4.949 -0.182 -3.152 -0.565 -0.042 0.028 RESID 70 (A): 5.101 0.427 -2.963 -1.615 1.389 0.594 RESID 71 (P): ----- 0.161 -3.688 -1.639 -0.181 ----- RESID 72 (V): 5.530 0.144 -3.410 -1.621 0.430 0.207 RESID 73 (Y): 5.887 0.028 -2.413 -0.833 0.907 -0.464 RESID 74 (I): 2.819 -0.075 -3.858 -0.235 -0.373 -0.641 RESID 75 (P): ----- -0.225 -2.104 0.045 0.801 ----- RESID 76 (E): -0.032 0.128 -3.606 -2.039 0.975 0.026 RESID 77 (D): 3.194 0.003 -4.008 -1.052 -0.355 0.190 RESID 78 (I): -0.700 0.165 -3.170 0.148 2.400 -0.057 RESID 79 (P): ----- -0.200 -2.727 0.692 -0.800 ----- RESID 80 (I): 4.567 -0.575 -3.097 0.668 1.429 -0.017 RESID 81 (P): ----- -0.157 -4.465 0.845 0.188 ----- RESID 82 (A): -6.230 0.267 -2.886 -0.478 0.435 -0.527 RESID 83 (D): -2.688 -0.229 -3.827 -0.559 -0.234 -0.007 RESID 84 (F): -0.531 0.144 -4.681 -0.052 2.034 0.391 RESID 85 (E): -8.394 -0.003 -3.064 0.050 1.319 -0.358 RESID 86 (L): -4.853 1.059 -1.779 -1.006 -0.390 -0.145 RESID 87 (R): -3.676 -0.061 -1.424 0.515 0.563 0.173 RESID 88 (E): -0.536 -0.394 -2.840 1.503 -0.173 -0.010 RESID 89 (S): 2.083 -1.209 ----- -2.411 -1.869 0.453 RESID 90 (S): ----- ----- -2.618 2.694 0.306 0.727 RESID 91 (I): 13.249 ----- ----- -3.050 -1.373 0.705 RESID 92 (P): ----- -0.087 -1.675 -0.115 -0.045 ----- RESID 93 (G): 0.255 ----- -2.411 0.269 ----- 0.067 RESID 94 (A): -1.344 -0.579 -2.249 1.844 -1.045 0.161 RESID 95 (G): -1.645 ----- -2.120 -0.719 ----- 0.097 RESID 96 (L): 3.187 -0.348 -2.870 -0.229 1.372 0.967 RESID 97 (G): 3.205 ----- -3.439 -1.308 ----- 0.689 RESID 98 (V): 3.699 -0.152 -3.276 3.593 -0.521 0.642 RESID 99 (W): 0.929 -0.125 -2.411 -0.531 1.658 -0.009 RESID 100 (A): -4.795 0.140 0.577 0.780 1.013 -0.141 RESID 101 (K): -3.705 0.183 -3.364 0.301 -0.525 -0.042 RESID 102 (R): 0.384 0.117 -5.001 -0.320 0.185 0.390 RESID 103 (K): -2.685 0.240 -0.659 0.620 1.746 -0.270 RESID 104 (M): 1.761 -0.230 -3.512 -2.086 1.048 1.215 RESID 105 (E): 4.396 -0.044 -1.034 0.185 -0.426 0.419 RESID 106 (A): -0.088 -0.639 -2.638 0.816 -0.719 -0.092 RESID 107 (G): -0.839 ----- -1.697 -0.135 ----- 0.246 RESID 108 (E): 0.487 -0.218 -2.857 2.893 0.209 0.129 RESID 109 (R): 0.222 -0.170 -2.550 0.359 0.635 -0.003 RESID 110 (L): 0.637 -0.163 -3.086 -0.058 0.639 0.302 RESID 111 (G): -0.023 ----- -3.294 -1.239 ----- 0.389 RESID 112 (P): ----- -0.249 ----- 0.593 3.083 ----- RESID 113 (C): -1.359 0.319 -2.962 -1.263 0.828 1.047 RESID 114 (V): 10.935 -0.073 ----- 1.482 -1.383 1.263 RESID 115 (V): 1.218 -0.217 -2.242 -0.900 -0.467 -0.125 RESID 116 (V): 2.037 -0.181 -2.476 0.391 0.662 0.694 RESID 117 (P): ----- -0.481 -3.447 1.368 -0.589 ----- RESID 118 (R): 4.841 0.094 -4.224 -0.634 2.449 -0.504 RESID 119 (A): 3.929 0.243 -3.199 -0.983 2.023 -0.356 RESID 120 (A): 1.520 0.269 -2.425 -2.235 0.410 -0.024 RESID 121 (A): 6.932 0.151 -1.300 0.788 0.912 0.169 RESID 122 (K): 0.341 -0.284 -2.531 0.519 -0.170 0.428 RESID 123 (E): 4.727 -0.348 -2.095 -0.078 -0.131 -0.469 RESID 124 (T): 0.560 -0.410 -1.303 0.485 0.238 -0.009 RESID 125 (D): 2.936 -0.239 -3.234 1.014 -1.228 0.384 RESID 126 (F): 4.097 0.217 -3.323 -2.602 1.389 -0.613 RESID 127 (G): 4.029 ----- -3.354 1.171 ----- -0.116 RESID 128 (W): 0.953 0.229 -1.178 -1.980 0.520 0.192 RESID 129 (E): 7.672 -0.028 -4.045 1.283 0.990 1.458 RESID 130 (Q): 1.208 -0.073 -3.778 -0.178 -1.177 0.386 RESID 131 (I): 6.394 -0.234 -1.516 0.989 -0.465 -0.402 RESID 132 (L): 6.804 -0.284 -0.881 -0.788 -2.518 -0.001 RESID 133 (T): 1.242 -0.180 -2.865 -0.162 1.117 -0.108 RESID 134 (D): 2.172 0.018 -1.971 0.172 -0.831 0.510 RESID 135 (V): 1.311 0.387 -1.075 -0.320 2.193 -0.064 RESID 136 (E): 4.145 0.041 -1.984 1.062 0.122 0.629 RESID 137 (V): 2.451 0.071 -2.098 -0.538 1.357 -0.218 RESID 138 (S): 3.848 -0.254 -2.252 -0.987 0.226 0.825 RESID 139 (P): ----- -0.103 -1.668 0.621 0.528 ----- RESID 140 (Q): -2.934 -0.485 -2.008 1.842 -0.764 0.246 RESID 141 (E): 5.390 0.311 -1.969 -0.145 0.764 -0.500 RESID 142 (G): 3.876 ----- -2.966 0.468 ----- -0.198 RESID 143 (C): 0.561 -0.382 -3.097 0.933 -0.986 0.190 RESID 144 (I): 3.386 0.447 -1.950 -1.184 0.676 0.289 RESID 145 (T): 2.889 0.019 -2.547 -1.360 0.231 -0.398 RESID 146 (K): 3.481 -0.210 -2.603 -0.332 0.508 0.041 RESID 147 (I): 4.421 0.053 -0.842 -0.826 0.705 0.442 RESID 148 (S): 1.453 -0.087 -1.683 1.681 -1.128 0.068 RESID 149 (E): 1.214 -0.088 -2.435 -0.565 0.802 -0.214 RESID 150 (D): -2.409 0.011 -2.556 -0.798 -0.114 -0.308 RESID 151 (L): 3.671 0.088 -2.398 -0.784 -0.286 0.321 RESID 152 (G): 1.981 ----- -2.981 0.228 ----- -0.603 RESID 153 (S): -1.613 -0.075 -2.005 -1.099 0.203 -0.500 RESID 154 (E): 5.846 -0.221 -0.988 1.455 -1.935 0.122 RESID 155 (K): -0.066 -0.039 -1.406 1.255 3.421 -0.155 RESID 156 (F): -0.291 0.210 -3.706 -0.266 -0.032 -0.050 RESID 157 (C): -5.484 0.030 -3.333 -0.686 3.264 -0.687 RESID 158 (V): -0.951 0.245 -3.135 -2.810 0.655 0.057 RESID 159 (D): 8.338 -0.188 -1.358 0.936 -0.895 0.101 RESID 160 (A): 5.701 -0.565 -3.869 -0.271 -1.331 -0.069 RESID 161 (N): -0.534 -0.111 -3.268 -1.144 0.077 -0.211 RESID 162 (Q): 2.832 0.136 -2.226 -1.636 0.727 -0.097 RESID 163 (A): 2.837 -0.423 -1.884 2.692 -1.622 0.704 RESID 164 (G): 3.395 ----- -1.825 0.554 ----- -0.624 RESID 165 (A): 1.652 -0.205 -2.051 1.732 -0.783 -0.535 RESID 166 (G): -0.242 ----- -3.304 -0.220 ----- 0.338 RESID 167 (S): 0.558 0.029 -2.830 -0.734 0.354 0.150 RESID 168 (W): 1.886 -0.441 -4.276 0.369 -0.802 -0.366 RESID 169 (L): -1.377 -0.227 -2.498 0.601 1.010 -0.325 RESID 170 (K): -1.613 0.000 -3.657 -1.024 0.089 -0.602 RESID 171 (Y): 0.941 -0.207 -4.054 0.612 0.230 0.036 RESID 172 (I): -2.309 -0.259 -1.036 1.548 1.070 -0.326 RESID 173 (R): 3.365 -0.414 ----- ----- ----- 1.529 RESID 174 (V): -2.026 0.353 -2.399 -1.860 0.327 -0.718 RESID 175 (A): -0.245 -0.093 -2.973 -0.875 0.401 0.059 RESID 176 (C): 0.999 0.039 -2.041 2.307 1.056 0.827 RESID 177 (S): -2.414 -0.053 -2.412 -0.954 -0.613 0.468 RESID 178 (C): ----- -0.239 ----- -1.124 -0.659 -0.207 RESID 179 (D): 1.034 -0.077 ----- 0.282 0.470 -0.278 RESID 180 (D): -0.940 0.137 -3.024 -0.882 0.822 -0.654 RESID 181 (Q): -0.886 -0.341 -2.406 -0.463 0.134 -0.499 RESID 182 (N): -3.590 -0.229 ----- 1.226 0.832 0.535 RESID 183 (L): -1.737 0.347 ----- -1.150 3.446 0.344 RESID 184 (T): -0.968 -0.531 -2.357 -0.110 0.436 1.014 RESID 185 (M): 1.578 0.512 -1.070 1.185 -0.977 0.165 RESID 186 (C): -0.185 0.030 -4.047 0.751 0.112 0.584 RESID 187 (Q): -2.606 0.307 -1.995 -0.021 1.292 -0.014 RESID 188 (I): -0.636 -0.216 -2.922 0.343 0.804 0.106 RESID 189 (S): 1.164 -0.182 ----- 0.155 0.100 -0.106 RESID 190 (E): 1.258 -0.071 -2.702 -0.630 -0.092 -0.136 RESID 191 (Q): 0.150 0.098 -3.055 0.285 1.398 0.152 RESID 192 (I): -2.198 0.604 -2.858 -0.885 1.692 0.168 RESID 193 (Y): -3.476 -0.158 -2.257 0.106 -0.828 0.180 RESID 194 (Y): -4.366 0.826 -1.999 -0.888 0.936 -0.251 RESID 195 (K): -0.543 -0.179 -1.876 0.920 -0.730 1.319 RESID 196 (V): 5.043 0.101 -1.091 2.444 -0.843 1.155 RESID 197 (I): 0.059 0.414 -3.766 -1.278 1.543 -0.080 RESID 198 (K): 3.765 0.045 -5.614 0.742 1.609 0.198 RESID 199 (D): -2.146 0.176 -2.322 0.416 -0.364 -0.249 RESID 200 (I): -0.103 -0.170 -1.412 1.338 0.026 0.674 RESID 201 (E): -1.111 -0.046 -4.246 0.093 -0.145 -0.031 RESID 202 (P): ----- -0.436 -1.716 -0.678 -1.120 ----- RESID 203 (G): 0.155 ----- -1.288 -0.034 ----- 0.424 RESID 204 (E): -0.143 -0.064 -2.371 1.384 -0.496 0.234 RESID 205 (E): -1.187 -1.214 -1.060 0.774 -1.443 -1.138 RESID 206 (L): 3.713 -0.430 -2.917 2.487 -2.338 0.746 RESID 207 (L): -0.416 0.964 ----- 0.585 5.083 0.900 RESID 208 (V): 2.253 0.723 -0.569 -1.173 0.249 0.352 RESID 209 (H): -0.375 -0.181 ----- 3.218 3.786 -1.258 RESID 210 (V): -2.148 -0.003 ----- 0.371 -0.839 -0.539 RESID 211 (K): 2.119 0.400 -3.229 -2.042 2.108 -0.307 RESID 212 (E): -0.660 -0.069 -1.808 1.324 1.935 0.419 RESID 213 (G): 1.904 ----- -2.206 0.884 ----- 0.185 RESID 214 (V): -3.934 -0.071 -0.886 -0.872 0.314 -1.405 RESID 215 (Y): 6.130 0.055 -1.678 -3.493 -0.061 0.565 RESID 216 (P): ----- -0.087 -4.064 0.963 -0.195 ----- RESID 217 (L): 2.883 0.167 -3.385 -0.879 0.679 -0.184 RESID 218 (G): 7.456 ----- -3.531 0.053 ----- 0.138 RESID 219 (T): 0.043 -0.308 -1.464 0.817 0.250 0.266 RESID 220 (V): -0.697 -0.100 -3.446 1.447 0.923 -0.155 RESID 221 (P): ----- -0.055 ----- -4.204 0.701 ----- RESID 222 (P): ----- 0.074 -2.307 -0.333 0.432 ----- RESID 223 (G): 1.987 ----- -2.009 1.240 ----- 1.024 RESID 224 (L): -0.202 -0.100 -2.604 -0.843 0.221 -0.449 RESID 225 (D): 5.655 -0.031 -3.427 0.173 -0.014 -0.021 DATA CS_STAT_INFO N RMS: 3.427 ppm Count: 156 Average Difference: -1.085 +/- 3.261 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 188 Average Difference: 0.026 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 2.739 ppm Count: 160 Average Difference: 2.562 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 173 Average Difference: 0.039 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 157 Average Difference: -0.359 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 158 Average Difference: -0.097 +/- 0.500 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.520 -0.090 RESID 52 (S): C 172.144 172.144 175.259 -3.115 RESID 52 (S): CA 58.527 58.527 57.986 0.541 RESID 52 (S): CB 63.946 63.946 63.737 0.209 RESID 53 (G): N 110.774 110.774 110.199 0.575 RESID 53 (G): C 170.744 170.744 174.758 -4.014 RESID 53 (G): CA 45.110 45.110 45.345 -0.235 RESID 53 (G): H 8.471 8.471 7.820 0.651 RESID 54 (F): N 120.775 120.775 121.532 -0.757 RESID 54 (F): HA 4.640 4.640 4.742 -0.102 RESID 54 (F): C 171.437 171.437 174.840 -3.403 RESID 54 (F): CA 55.790 55.790 60.075 -4.285 RESID 54 (F): CB 39.224 39.224 37.099 2.125 RESID 54 (F): H 8.047 8.047 8.240 -0.193 RESID 55 (P): HA 4.479 4.479 4.720 -0.241 RESID 55 (P): C 174.390 174.390 176.150 -1.760 RESID 55 (P): CA 63.452 63.452 63.200 0.252 RESID 55 (P): CB 32.207 32.207 30.098 2.109 RESID 56 (T): N 113.925 113.925 114.865 -0.940 RESID 56 (T): HA 4.340 4.340 4.466 -0.126 RESID 56 (T): C 172.146 172.146 174.426 -2.280 RESID 56 (T): CA 61.752 61.752 61.327 0.425 RESID 56 (T): CB 70.179 70.179 69.616 0.563 RESID 56 (T): H 8.264 8.264 8.037 0.227 RESID 57 (S): N 117.375 117.375 115.039 2.336 RESID 57 (S): HA 4.438 4.438 4.680 -0.242 RESID 57 (S): C 172.095 172.095 172.970 -0.875 RESID 57 (S): CA 58.676 58.676 57.355 1.321 RESID 57 (S): CB 63.957 63.957 64.790 -0.833 RESID 57 (S): H 8.323 8.323 7.438 0.885 RESID 58 (E): N 122.504 122.504 118.617 3.887 RESID 58 (E): HA 4.233 4.233 3.905 0.328 RESID 58 (E): C 173.336 173.336 174.510 -1.174 RESID 58 (E): CA 56.854 56.854 56.510 0.344 RESID 58 (E): CB 30.463 30.463 29.195 1.268 RESID 58 (E): H 8.449 8.449 8.438 0.011 RESID 59 (D): N 120.563 120.563 117.406 3.157 RESID 59 (D): HA 4.521 4.521 4.471 0.050 RESID 59 (D): C 173.225 173.225 175.757 -2.532 RESID 59 (D): CA 54.406 54.406 53.691 0.715 RESID 59 (D): CB 41.335 41.335 40.865 0.470 RESID 59 (D): H 8.167 8.167 7.782 0.385 RESID 60 (F): N 120.793 120.793 121.336 -0.543 RESID 60 (F): HA 4.626 4.626 4.650 -0.024 RESID 60 (F): C 172.838 172.838 176.346 -3.508 RESID 60 (F): CA 57.735 57.735 56.781 0.954 RESID 60 (F): CB 39.727 39.727 39.426 0.301 RESID 60 (F): H 8.088 8.088 8.461 -0.373 RESID 61 (T): N 119.640 119.640 119.266 0.374 RESID 61 (T): HA 4.491 4.491 4.491 0.000 RESID 61 (T): C 169.676 169.676 173.100 -3.424 RESID 61 (T): CA 59.981 59.981 60.535 -0.554 RESID 61 (T): CB 70.028 70.028 68.605 1.423 RESID 61 (T): H 8.018 8.018 8.509 -0.491 RESID 62 (P): HA 4.329 4.329 4.434 -0.105 RESID 62 (P): C 174.240 174.240 177.180 -2.940 RESID 62 (P): CA 63.183 63.183 62.696 0.487 RESID 62 (P): CB 32.342 32.342 32.387 -0.045 RESID 63 (K): N 122.264 122.264 124.515 -2.251 RESID 63 (K): HA 4.272 4.272 4.383 -0.111 RESID 63 (K): C 174.038 174.038 175.947 -1.909 RESID 63 (K): CA 56.222 56.222 55.274 0.948 RESID 63 (K): CB 33.296 33.296 30.689 2.607 RESID 63 (K): H 8.444 8.444 8.553 -0.109 RESID 64 (E): N 122.351 122.351 121.905 0.446 RESID 64 (E): HA 4.258 4.258 4.241 0.017 RESID 64 (E): C 174.233 174.233 176.541 -2.308 RESID 64 (E): CA 56.873 56.873 56.673 0.200 RESID 64 (E): CB 30.414 30.414 29.117 1.297 RESID 64 (E): H 8.480 8.480 8.014 0.466 RESID 65 (G): N 110.469 110.469 112.120 -1.651 RESID 65 (G): C 171.200 171.200 172.984 -1.784 RESID 65 (G): CA 45.165 45.165 45.145 0.020 RESID 65 (G): H 8.469 8.469 7.881 0.588 RESID 66 (S): N 116.744 116.744 115.117 1.627 RESID 66 (S): HA 4.764 4.764 4.901 -0.137 RESID 66 (S): C 170.460 170.460 173.341 -2.881 RESID 66 (S): CA 56.478 56.478 56.310 0.168 RESID 66 (S): CB 63.693 63.693 63.611 0.082 RESID 66 (S): H 8.201 8.201 8.282 -0.081 RESID 67 (P): HA 4.386 4.386 4.174 0.212 RESID 67 (P): C 173.857 173.857 175.599 -1.742 RESID 67 (P): CA 63.281 63.281 63.571 -0.290 RESID 67 (P): CB 32.098 32.098 31.806 0.292 RESID 68 (Y): N 120.095 120.095 118.673 1.422 RESID 68 (Y): HA 4.492 4.492 4.580 -0.088 RESID 68 (Y): C 172.715 172.715 174.500 -1.785 RESID 68 (Y): CA 58.093 58.093 57.113 0.980 RESID 68 (Y): CB 39.015 39.015 40.557 -1.542 RESID 68 (Y): H 8.082 8.082 7.821 0.261 RESID 69 (E): N 123.930 123.930 120.027 3.903 RESID 69 (E): HA 4.215 4.215 4.675 -0.460 RESID 69 (E): C 172.254 172.254 174.440 -2.186 RESID 69 (E): CA 55.675 55.675 55.195 0.480 RESID 69 (E): CB 31.093 31.093 32.273 -1.180 RESID 69 (E): H 7.923 7.923 8.160 -0.237 RESID 70 (A): N 127.077 127.077 124.089 2.988 RESID 70 (A): HA 4.451 4.451 4.628 -0.177 RESID 70 (A): C 172.765 172.765 176.845 -4.080 RESID 70 (A): CA 50.567 50.567 49.635 0.932 RESID 70 (A): CB 18.263 18.263 18.154 0.109 RESID 70 (A): H 8.181 8.181 8.605 -0.424 RESID 71 (P): HA 4.359 4.359 4.315 0.044 RESID 71 (P): C 173.821 173.821 177.315 -3.494 RESID 71 (P): CA 62.961 62.961 64.210 -1.249 RESID 71 (P): CB 32.176 32.176 32.220 -0.044 RESID 72 (V): N 120.354 120.354 116.743 3.611 RESID 72 (V): HA 4.016 4.016 3.874 0.142 RESID 72 (V): C 172.842 172.842 176.349 -3.507 RESID 72 (V): CA 62.143 62.143 63.879 -1.736 RESID 72 (V): CB 33.027 33.027 32.099 0.928 RESID 72 (V): H 8.086 8.086 7.703 0.383 RESID 73 (Y): N 125.130 125.130 118.927 6.203 RESID 73 (Y): HA 4.618 4.618 4.477 0.141 RESID 73 (Y): C 171.991 171.991 174.761 -2.770 RESID 73 (Y): CA 57.616 57.616 57.691 -0.075 RESID 73 (Y): CB 39.321 39.321 37.252 2.069 RESID 73 (Y): H 8.282 8.282 7.995 0.287 RESID 74 (I): N 126.556 126.556 125.089 1.467 RESID 74 (I): HA 4.371 4.371 4.224 0.147 RESID 74 (I): C 171.383 171.383 175.401 -4.018 RESID 74 (I): CA 58.034 58.034 59.364 -1.330 RESID 74 (I): CB 38.997 38.997 37.989 1.008 RESID 74 (I): H 8.070 8.070 8.175 -0.105 RESID 75 (P): HA 4.200 4.200 4.165 0.035 RESID 75 (P): C 174.350 174.350 177.504 -3.154 RESID 75 (P): CA 63.424 63.424 65.060 -1.636 RESID 75 (P): CB 32.296 32.296 31.965 0.332 RESID 76 (E): N 120.037 120.037 115.344 4.693 RESID 76 (E): HA 4.190 4.190 4.033 0.157 RESID 76 (E): C 173.531 173.531 177.801 -4.270 RESID 76 (E): CA 57.027 57.027 59.045 -2.018 RESID 76 (E): CB 30.427 30.427 28.069 2.358 RESID 76 (E): H 8.437 8.437 8.631 -0.194 RESID 77 (D): N 120.575 120.575 121.420 -0.845 RESID 77 (D): HA 4.588 4.588 4.678 -0.090 RESID 77 (D): C 173.044 173.044 176.728 -3.684 RESID 77 (D): CA 54.336 54.336 55.164 -0.828 RESID 77 (D): CB 41.020 41.020 42.204 -1.184 RESID 77 (D): H 8.335 8.335 8.335 -0.000 RESID 78 (I): N 122.111 122.111 119.234 2.877 RESID 78 (I): HA 4.455 4.455 4.692 -0.237 RESID 78 (I): C 171.247 171.247 173.553 -2.306 RESID 78 (I): CA 58.394 58.394 57.880 0.514 RESID 78 (I): CB 39.184 39.184 38.440 0.744 RESID 78 (I): H 7.719 7.719 7.677 0.042 RESID 79 (P): HA 4.463 4.463 4.633 -0.170 RESID 79 (P): C 173.022 173.022 175.946 -2.924 RESID 79 (P): CA 62.999 62.999 62.305 0.694 RESID 79 (P): CB 31.525 31.525 32.551 -1.026 RESID 80 (I): N 123.157 123.157 118.921 4.236 RESID 80 (I): HA 4.274 4.274 5.055 -0.781 RESID 80 (I): C 170.580 170.580 173.799 -3.219 RESID 80 (I): CA 57.508 57.508 57.253 0.255 RESID 80 (I): CB 41.706 41.706 39.584 2.122 RESID 80 (I): H 8.064 8.064 7.971 0.093 RESID 81 (P): HA 4.302 4.302 4.649 -0.347 RESID 81 (P): C 173.267 173.267 177.808 -4.541 RESID 81 (P): CA 63.302 63.302 63.063 0.239 RESID 81 (P): CB 32.515 32.515 32.189 0.326 RESID 82 (A): N 120.041 120.041 125.925 -5.884 RESID 82 (A): HA 4.109 4.109 4.040 0.069 RESID 82 (A): C 174.993 174.993 178.666 -3.673 RESID 82 (A): CA 54.203 54.203 54.645 -0.442 RESID 82 (A): CB 18.889 18.889 18.832 0.057 RESID 82 (A): H 8.198 8.198 8.800 -0.602 RESID 83 (D): N 112.789 112.789 116.314 -3.525 RESID 83 (D): HA 4.058 4.058 4.090 -0.032 RESID 83 (D): C 170.378 170.378 175.608 -5.230 RESID 83 (D): CA 54.467 54.467 57.259 -2.792 RESID 83 (D): CB 40.043 40.043 40.115 -0.072 RESID 83 (D): H 7.979 7.979 8.342 -0.363 RESID 84 (F): N 116.398 116.398 114.422 1.976 RESID 84 (F): HA 5.321 5.321 4.510 0.811 RESID 84 (F): C 170.082 170.082 173.780 -3.698 RESID 84 (F): CA 55.924 55.924 56.475 -0.551 RESID 84 (F): CB 43.805 43.805 41.732 2.073 RESID 84 (F): H 7.815 7.815 7.292 0.523 RESID 85 (E): N 114.685 114.685 118.382 -3.697 RESID 85 (E): HA 4.749 4.749 4.580 0.169 RESID 85 (E): C 171.666 171.666 174.530 -2.864 RESID 85 (E): CA 54.438 54.438 55.242 -0.804 RESID 85 (E): CB 33.788 33.788 33.463 0.325 RESID 85 (E): H 8.975 8.975 8.103 0.872 RESID 86 (L): N 123.010 123.010 126.397 -3.387 RESID 86 (L): HA 5.643 5.643 4.680 0.963 RESID 86 (L): C 174.140 174.140 175.290 -1.150 RESID 86 (L): CA 53.490 53.490 53.974 -0.484 RESID 86 (L): CB 43.065 43.065 44.626 -1.561 RESID 86 (L): H 8.676 8.676 8.515 0.161 RESID 87 (R): N 119.397 119.397 121.890 -2.493 RESID 87 (R): HA 4.443 4.443 4.620 -0.177 RESID 87 (R): C 173.059 173.059 174.255 -1.196 RESID 87 (R): CA 55.249 55.249 54.869 0.380 RESID 87 (R): CB 32.472 32.472 31.689 0.783 RESID 87 (R): H 8.625 8.625 7.824 0.801 RESID 88 (E): N 124.841 124.841 125.194 -0.353 RESID 88 (E): HA 4.040 4.040 4.430 -0.390 RESID 88 (E): C 173.449 173.449 175.894 -2.445 RESID 88 (E): CA 59.203 59.203 56.881 2.322 RESID 88 (E): CB 30.222 30.222 29.924 0.298 RESID 88 (E): H 8.901 8.901 8.866 0.035 RESID 89 (S): N 120.127 120.127 120.065 0.062 RESID 89 (S): HA 3.839 3.839 4.782 -0.943 RESID 89 (S): CA 56.325 56.325 58.960 -2.635 RESID 89 (S): CB 63.971 63.971 64.984 -1.013 RESID 89 (S): H 9.243 9.243 8.883 0.360 RESID 90 (S): C 172.661 172.661 174.032 -1.371 RESID 90 (S): CA 60.661 60.661 57.372 3.289 RESID 90 (S): CB 64.349 64.349 64.158 0.191 RESID 90 (S): H 8.819 8.819 8.200 0.619 RESID 91 (I): N 128.603 128.603 117.764 10.839 RESID 91 (I): CA 56.852 56.852 60.137 -3.285 RESID 91 (I): CB 35.456 35.456 37.601 -2.145 RESID 91 (I): H 9.136 9.136 8.441 0.695 RESID 92 (P): HA 4.363 4.363 4.341 0.022 RESID 92 (P): C 175.824 175.824 177.157 -1.333 RESID 92 (P): CA 64.222 64.222 64.060 0.162 RESID 92 (P): CB 31.742 31.742 31.626 0.116 RESID 93 (G): N 112.339 112.339 111.699 0.640 RESID 93 (G): C 172.267 172.267 174.136 -1.869 RESID 93 (G): CA 45.870 45.870 45.110 0.760 RESID 93 (G): H 8.867 8.867 8.803 0.064 RESID 94 (A): N 122.525 122.525 122.098 0.427 RESID 94 (A): HA 4.183 4.183 5.030 -0.847 RESID 94 (A): C 174.910 174.910 175.801 -0.891 RESID 94 (A): CA 54.196 54.196 52.155 2.041 RESID 94 (A): CB 19.762 19.762 21.396 -1.634 RESID 94 (A): H 7.717 7.717 7.534 0.183 RESID 95 (G): N 105.191 105.191 106.507 -1.316 RESID 95 (G): C 170.989 170.989 172.553 -1.564 RESID 95 (G): CA 44.292 44.292 44.841 -0.549 RESID 95 (G): H 8.240 8.240 8.350 -0.110 RESID 96 (L): N 123.649 123.649 117.380 6.269 RESID 96 (L): HA 4.108 4.108 4.770 -0.662 RESID 96 (L): C 173.988 173.988 175.787 -1.799 RESID 96 (L): CA 55.745 55.745 53.811 1.934 RESID 96 (L): CB 43.589 43.589 42.538 1.052 RESID 96 (L): H 8.738 8.738 7.593 1.145 RESID 97 (G): N 109.780 109.780 107.355 2.425 RESID 97 (G): C 169.167 169.167 172.421 -3.254 RESID 97 (G): CA 43.700 43.700 45.613 -1.913 RESID 97 (G): H 8.817 8.817 8.269 0.548 RESID 98 (V): N 118.981 118.981 114.686 4.295 RESID 98 (V): HA 4.758 4.758 5.090 -0.332 RESID 98 (V): C 171.337 171.337 174.672 -3.335 RESID 98 (V): CA 62.239 62.239 59.850 2.389 RESID 98 (V): CB 33.959 33.959 35.311 -1.352 RESID 98 (V): H 8.789 8.789 8.051 0.738 RESID 99 (W): N 127.030 127.030 126.009 1.021 RESID 99 (W): HA 5.021 5.021 5.089 -0.068 RESID 99 (W): C 173.710 173.710 176.195 -2.485 RESID 99 (W): CA 55.577 55.577 55.906 -0.329 RESID 99 (W): CB 30.688 30.688 28.727 1.961 RESID 99 (W): H 9.475 9.475 8.979 0.496 RESID 100 (A): N 124.398 124.398 127.340 -2.942 RESID 100 (A): HA 4.596 4.596 4.133 0.463 RESID 100 (A): C 177.712 177.712 177.160 0.552 RESID 100 (A): CA 53.541 53.541 52.759 0.782 RESID 100 (A): CB 19.977 19.977 19.131 0.846 RESID 100 (A): H 8.891 8.891 8.597 0.294 RESID 101 (K): N 120.235 120.235 123.956 -3.721 RESID 101 (K): HA 4.503 4.503 3.870 0.633 RESID 101 (K): C 172.284 172.284 175.233 -2.949 RESID 101 (K): CA 56.091 56.091 55.801 0.290 RESID 101 (K): CB 32.425 32.425 32.630 -0.205 RESID 101 (K): H 8.691 8.691 8.166 0.525 RESID 102 (R): N 116.561 116.561 116.564 -0.003 RESID 102 (R): HA 4.602 4.602 4.476 0.126 RESID 102 (R): C 169.909 169.909 174.563 -4.654 RESID 102 (R): CA 53.700 53.700 54.034 -0.334 RESID 102 (R): CB 32.645 32.645 32.481 0.164 RESID 102 (R): H 7.701 7.701 7.413 0.288 RESID 103 (K): N 118.794 118.794 122.268 -3.474 RESID 103 (K): HA 4.626 4.626 4.384 0.242 RESID 103 (K): C 174.856 174.856 175.859 -1.003 RESID 103 (K): CA 56.208 56.208 55.642 0.566 RESID 103 (K): CB 33.104 33.104 31.529 1.575 RESID 103 (K): H 8.233 8.233 8.420 -0.187 RESID 104 (M): N 126.735 126.735 125.836 0.899 RESID 104 (M): HA 4.761 4.761 4.848 -0.087 RESID 104 (M): C 172.149 172.149 175.485 -3.336 RESID 104 (M): CA 53.856 53.856 55.570 -1.714 RESID 104 (M): CB 35.235 35.235 34.301 0.934 RESID 104 (M): H 9.428 9.428 8.420 1.008 RESID 105 (E): N 122.936 122.936 119.064 3.872 RESID 105 (E): HA 4.487 4.487 4.679 -0.192 RESID 105 (E): C 173.409 173.409 174.838 -1.429 RESID 105 (E): CA 54.831 54.831 54.560 0.271 RESID 105 (E): CB 32.214 32.214 32.523 -0.309 RESID 105 (E): H 9.056 9.056 8.562 0.494 RESID 106 (A): N 122.378 122.378 122.432 -0.054 RESID 106 (A): HA 3.587 3.587 4.262 -0.675 RESID 106 (A): C 175.534 175.534 178.741 -3.207 RESID 106 (A): CA 53.751 53.751 53.114 0.637 RESID 106 (A): CB 17.499 17.499 18.502 -1.003 RESID 106 (A): H 8.491 8.491 8.546 -0.055 RESID 107 (G): N 111.815 111.815 111.092 0.723 RESID 107 (G): C 172.387 172.387 173.803 -1.416 RESID 107 (G): CA 44.818 44.818 44.859 -0.041 RESID 107 (G): H 8.969 8.969 8.528 0.441 RESID 108 (E): N 121.862 121.862 121.541 0.321 RESID 108 (E): HA 4.209 4.209 4.436 -0.227 RESID 108 (E): C 172.323 172.323 175.303 -2.980 RESID 108 (E): CA 59.041 59.041 55.722 3.319 RESID 108 (E): CB 30.801 30.801 30.857 -0.056 RESID 108 (E): H 7.978 7.978 7.655 0.323 RESID 109 (R): N 120.380 120.380 121.190 -0.810 RESID 109 (R): HA 5.452 5.452 5.505 -0.053 RESID 109 (R): C 172.971 172.971 176.030 -3.059 RESID 109 (R): CA 54.884 54.884 54.555 0.329 RESID 109 (R): CB 34.180 34.180 32.863 1.317 RESID 109 (R): H 8.607 8.607 8.465 0.142 RESID 110 (L): N 122.879 122.879 122.632 0.247 RESID 110 (L): HA 5.020 5.020 4.878 0.142 RESID 110 (L): C 172.972 172.972 175.917 -2.945 RESID 110 (L): CA 53.961 53.961 53.315 0.646 RESID 110 (L): CB 45.416 45.416 43.610 1.806 RESID 110 (L): H 9.389 9.389 9.271 0.118 RESID 111 (G): N 108.477 108.477 108.188 0.289 RESID 111 (G): C 168.520 168.520 171.406 -2.886 RESID 111 (G): CA 43.599 43.599 44.802 -1.203 RESID 111 (G): H 8.877 8.877 8.353 0.524 RESID 112 (P): HA 3.858 3.858 4.104 -0.246 RESID 112 (P): CA 62.473 62.473 62.587 -0.114 RESID 112 (P): CB 35.305 35.305 32.085 3.220 RESID 113 (C): N 118.717 118.717 122.619 -3.902 RESID 113 (C): HA 4.290 4.290 4.273 0.017 RESID 113 (C): C 171.349 171.349 174.251 -2.902 RESID 113 (C): CA 58.331 58.331 59.285 -0.954 RESID 113 (C): CB 28.656 28.656 26.590 2.066 RESID 113 (C): H 8.701 8.701 7.925 0.776 RESID 114 (V): N 122.343 122.343 117.683 4.660 RESID 114 (V): HA 4.142 4.142 4.299 -0.157 RESID 114 (V): CA 62.188 62.188 61.586 0.602 RESID 114 (V): CB 32.921 32.921 33.474 -0.553 RESID 114 (V): H 8.237 8.237 7.344 0.893 RESID 115 (V): N 123.058 123.058 118.760 4.298 RESID 115 (V): HA 4.139 4.139 3.754 0.385 RESID 115 (V): C 172.743 172.743 175.494 -2.751 RESID 115 (V): CA 61.879 61.879 63.376 -1.497 RESID 115 (V): CB 33.370 33.370 30.545 2.825 RESID 115 (V): H 8.049 8.049 8.079 -0.030 RESID 116 (V): N 124.810 124.810 120.725 4.085 RESID 116 (V): HA 4.390 4.390 3.936 0.454 RESID 116 (V): C 171.398 171.398 175.306 -3.908 RESID 116 (V): CA 59.689 59.689 62.999 -3.310 RESID 116 (V): CB 33.203 33.203 30.319 2.884 RESID 116 (V): H 8.253 8.253 8.047 0.206 RESID 117 (P): HA 4.354 4.354 4.469 -0.115 RESID 117 (P): C 173.835 173.835 177.541 -3.706 RESID 117 (P): CA 62.992 62.992 63.377 -0.385 RESID 117 (P): CB 32.213 32.213 32.539 -0.326 RESID 118 (R): N 121.257 121.257 116.660 4.597 RESID 118 (R): HA 4.225 4.225 3.638 0.587 RESID 118 (R): C 173.724 173.724 176.767 -3.043 RESID 118 (R): CA 56.202 56.202 56.186 0.016 RESID 118 (R): CB 31.270 31.270 29.213 2.057 RESID 118 (R): H 8.287 8.287 7.947 0.340 RESID 119 (A): N 124.909 124.909 120.380 4.529 RESID 119 (A): HA 4.240 4.240 3.920 0.320 RESID 119 (A): C 174.636 174.636 176.197 -1.561 RESID 119 (A): CA 52.548 52.548 53.659 -1.111 RESID 119 (A): CB 19.435 19.435 17.846 1.589 RESID 119 (A): H 8.344 8.344 8.454 -0.110 RESID 120 (A): N 123.145 123.145 124.053 -0.908 RESID 120 (A): HA 4.237 4.237 4.510 -0.273 RESID 120 (A): C 174.814 174.814 174.871 -0.057 RESID 120 (A): CA 52.503 52.503 51.028 1.475 RESID 120 (A): CB 19.607 19.607 19.704 -0.097 RESID 120 (A): H 8.144 8.144 7.738 0.406 RESID 121 (A): N 122.898 122.898 123.791 -0.893 RESID 121 (A): HA 4.276 4.276 4.283 -0.007 RESID 121 (A): C 174.877 174.877 175.529 -0.652 RESID 121 (A): CA 52.526 52.526 52.115 0.411 RESID 121 (A): CB 19.652 19.652 21.411 -1.759 RESID 121 (A): H 8.175 8.175 8.007 0.168 RESID 122 (K): N 120.199 120.199 121.409 -1.210 RESID 122 (K): HA 4.288 4.288 4.581 -0.293 RESID 122 (K): C 174.079 174.079 176.040 -1.961 RESID 122 (K): CA 56.340 56.340 55.403 0.937 RESID 122 (K): CB 33.465 33.465 34.048 -0.583 RESID 122 (K): H 8.270 8.270 8.451 -0.181 RESID 123 (E): N 121.574 121.574 117.877 3.697 RESID 123 (E): HA 4.149 4.149 4.480 -0.331 RESID 123 (E): C 174.001 174.001 177.257 -3.256 RESID 123 (E): CA 57.163 57.163 57.561 -0.398 RESID 123 (E): CB 30.195 30.195 30.133 0.062 RESID 123 (E): H 8.510 8.510 8.636 -0.126 RESID 124 (T): N 112.720 112.720 113.579 -0.859 RESID 124 (T): HA 4.237 4.237 4.479 -0.242 RESID 124 (T): C 171.486 171.486 173.441 -1.955 RESID 124 (T): CA 61.710 61.710 61.936 -0.226 RESID 124 (T): CB 69.961 69.961 69.266 0.695 RESID 124 (T): H 7.874 7.874 7.809 0.065 RESID 125 (D): N 122.220 122.220 120.404 1.816 RESID 125 (D): HA 4.531 4.531 4.776 -0.245 RESID 125 (D): C 173.272 173.272 175.374 -2.102 RESID 125 (D): CA 54.486 54.486 55.182 -0.696 RESID 125 (D): CB 41.310 41.310 41.694 -0.384 RESID 125 (D): H 8.138 8.138 8.074 0.064 RESID 126 (F): N 120.262 120.262 118.843 1.419 RESID 126 (F): HA 4.494 4.494 4.755 -0.261 RESID 126 (F): C 173.581 173.581 174.630 -1.049 RESID 126 (F): CA 58.198 58.198 58.053 0.145 RESID 126 (F): CB 39.511 39.511 43.121 -3.610 RESID 126 (F): H 8.129 8.129 8.597 -0.468 RESID 127 (G): N 110.244 110.244 108.212 2.032 RESID 127 (G): C 171.544 171.544 174.871 -3.327 RESID 127 (G): CA 45.653 45.653 44.771 0.882 RESID 127 (G): H 8.274 8.274 8.262 0.012 RESID 128 (W): N 120.677 120.677 120.663 0.014 RESID 128 (W): HA 4.583 4.583 4.423 0.160 RESID 128 (W): C 173.767 173.767 176.316 -2.549 RESID 128 (W): CA 57.759 57.759 59.449 -1.690 RESID 128 (W): CB 29.746 29.746 28.511 1.235 RESID 128 (W): H 7.854 7.854 8.519 -0.665 RESID 129 (E): N 121.560 121.560 114.302 7.258 RESID 129 (E): HA 4.104 4.104 4.013 0.091 RESID 129 (E): C 173.635 173.635 176.186 -2.551 RESID 129 (E): CA 57.240 57.240 56.798 0.442 RESID 129 (E): CB 30.324 30.324 30.293 0.031 RESID 129 (E): H 8.399 8.399 7.041 1.358 RESID 130 (Q): N 120.507 120.507 115.539 4.968 RESID 130 (Q): HA 4.217 4.217 4.095 0.122 RESID 130 (Q): C 173.104 173.104 174.495 -1.391 RESID 130 (Q): CA 56.195 56.195 56.097 0.098 RESID 130 (Q): CB 29.658 29.658 30.544 -0.886 RESID 130 (Q): H 8.117 8.117 7.057 1.060 RESID 131 (I): N 121.917 121.917 116.795 5.122 RESID 131 (I): HA 4.127 4.127 4.340 -0.213 RESID 131 (I): C 173.479 173.479 175.016 -1.537 RESID 131 (I): CA 61.418 61.418 60.309 1.109 RESID 131 (I): CB 38.753 38.753 38.601 0.152 RESID 131 (I): H 8.043 8.043 8.709 -0.666 RESID 132 (L): N 125.652 125.652 117.766 7.886 RESID 132 (L): HA 4.435 4.435 4.923 -0.488 RESID 132 (L): C 174.619 174.619 176.762 -2.143 RESID 132 (L): CA 55.161 55.161 54.330 0.831 RESID 132 (L): CB 42.404 42.404 45.397 -2.993 RESID 132 (L): H 8.266 8.266 8.123 0.143 RESID 133 (T): N 114.237 114.237 113.167 1.070 RESID 133 (T): HA 4.231 4.231 4.118 0.113 RESID 133 (T): C 171.483 171.483 174.392 -2.909 RESID 133 (T): CA 61.850 61.850 61.061 0.789 RESID 133 (T): CB 70.011 70.011 69.045 0.966 RESID 133 (T): H 8.031 8.031 8.600 -0.569 RESID 134 (D): N 122.360 122.360 120.298 2.062 RESID 134 (D): HA 4.616 4.616 4.384 0.232 RESID 134 (D): C 173.418 173.418 174.579 -1.161 RESID 134 (D): CA 54.601 54.601 55.320 -0.719 RESID 134 (D): CB 41.288 41.288 39.909 1.379 RESID 134 (D): H 8.288 8.288 8.504 -0.216 RESID 135 (V): N 119.071 119.071 117.842 1.229 RESID 135 (V): HA 4.105 4.105 3.963 0.142 RESID 135 (V): C 173.372 173.372 176.258 -2.886 RESID 135 (V): CA 62.340 62.340 61.807 0.533 RESID 135 (V): CB 33.053 33.053 32.223 0.830 RESID 135 (V): H 7.934 7.934 7.697 0.237 RESID 136 (E): N 124.266 124.266 122.088 2.178 RESID 136 (E): HA 4.293 4.293 3.885 0.408 RESID 136 (E): C 173.594 173.594 177.969 -4.375 RESID 136 (E): CA 56.651 56.651 59.888 -3.237 RESID 136 (E): CB 30.613 30.613 29.028 1.585 RESID 136 (E): H 8.385 8.385 8.449 -0.064 RESID 137 (V): N 121.477 121.477 111.852 9.625 RESID 137 (V): HA 4.126 4.126 3.940 0.186 RESID 137 (V): C 173.356 173.356 175.594 -2.238 RESID 137 (V): CA 62.187 62.187 63.822 -1.635 RESID 137 (V): CB 33.140 33.140 31.289 1.851 RESID 137 (V): H 8.139 8.139 7.780 0.359 RESID 138 (S): N 120.905 120.905 116.543 4.362 RESID 138 (S): HA 4.342 4.342 4.744 -0.402 RESID 138 (S): C 170.251 170.251 171.913 -1.662 RESID 138 (S): CA 56.286 56.286 55.475 0.811 RESID 138 (S): CB 63.474 63.474 64.091 -0.617 RESID 138 (S): H 8.429 8.429 7.754 0.675 RESID 139 (P): HA 4.410 4.410 4.207 0.203 RESID 139 (P): C 174.425 174.425 176.762 -2.337 RESID 139 (P): CA 63.588 63.588 63.487 0.101 RESID 139 (P): CB 32.235 32.235 31.633 0.602 RESID 140 (Q): N 120.148 120.148 125.851 -5.703 RESID 140 (Q): HA 4.269 4.269 3.943 0.326 RESID 140 (Q): C 173.522 173.522 176.805 -3.283 RESID 140 (Q): CA 56.195 56.195 57.724 -1.529 RESID 140 (Q): CB 29.695 29.695 29.816 -0.121 RESID 140 (Q): H 8.407 8.407 7.990 0.417 RESID 141 (E): N 121.906 121.906 115.294 6.612 RESID 141 (E): HA 4.255 4.255 2.905 1.350 RESID 141 (E): C 174.411 174.411 176.814 -2.403 RESID 141 (E): CA 57.066 57.066 57.704 -0.638 RESID 141 (E): CB 30.239 30.239 28.138 2.101 RESID 141 (E): H 8.372 8.372 8.309 0.063 RESID 142 (G): N 109.893 109.893 109.508 0.385 RESID 142 (G): C 171.415 171.415 174.915 -3.500 RESID 142 (G): CA 45.483 45.483 45.261 0.222 RESID 142 (G): H 8.439 8.439 8.041 0.398 RESID 143 (C): N 118.750 118.750 120.398 -1.648 RESID 143 (C): HA 4.523 4.523 4.106 0.417 RESID 143 (C): C 172.064 172.064 174.860 -2.796 RESID 143 (C): CA 58.616 58.616 61.852 -3.236 RESID 143 (C): CB 28.303 28.303 27.511 0.792 RESID 143 (C): H 8.129 8.129 8.202 -0.073 RESID 144 (I): N 123.351 123.351 121.027 2.324 RESID 144 (I): HA 4.242 4.242 3.848 0.394 RESID 144 (I): C 173.736 173.736 174.686 -0.950 RESID 144 (I): CA 61.464 61.464 61.815 -0.351 RESID 144 (I): CB 38.870 38.870 35.865 3.005 RESID 144 (I): H 8.283 8.283 8.103 0.180 RESID 145 (T): N 119.093 119.093 121.761 -2.668 RESID 145 (T): HA 4.311 4.311 4.421 -0.110 RESID 145 (T): C 171.494 171.494 174.421 -2.927 RESID 145 (T): CA 62.220 62.220 62.275 -0.055 RESID 145 (T): CB 69.808 69.808 68.173 1.635 RESID 145 (T): H 8.223 8.223 8.241 -0.018 RESID 146 (K): N 124.629 124.629 127.871 -3.242 RESID 146 (K): HA 4.374 4.374 4.293 0.081 RESID 146 (K): C 173.611 173.611 176.995 -3.384 RESID 146 (K): CA 56.308 56.308 57.299 -0.991 RESID 146 (K): CB 33.454 33.454 32.652 0.802 RESID 146 (K): H 8.297 8.297 8.442 -0.145 RESID 147 (I): N 122.693 122.693 119.614 3.079 RESID 147 (I): HA 4.176 4.176 4.001 0.175 RESID 147 (I): C 173.623 173.623 176.349 -2.726 RESID 147 (I): CA 61.363 61.363 61.518 -0.155 RESID 147 (I): CB 38.938 38.938 37.942 0.996 RESID 147 (I): H 8.246 8.246 7.936 0.310 RESID 148 (S): N 119.456 119.456 119.207 0.249 RESID 148 (S): HA 4.436 4.436 4.669 -0.233 RESID 148 (S): C 171.932 171.932 174.070 -2.138 RESID 148 (S): CA 58.526 58.526 57.389 1.137 RESID 148 (S): CB 64.030 64.030 65.151 -1.121 RESID 148 (S): H 8.302 8.302 8.454 -0.152 RESID 149 (E): N 123.074 123.074 119.639 3.435 RESID 149 (E): HA 4.266 4.266 4.573 -0.307 RESID 149 (E): C 173.430 173.430 175.539 -2.109 RESID 149 (E): CA 56.990 56.990 55.765 1.225 RESID 149 (E): CB 30.644 30.644 30.597 0.047 RESID 149 (E): H 8.458 8.458 8.390 0.068 RESID 150 (D): N 120.974 120.974 119.301 1.673 RESID 150 (D): HA 4.594 4.594 4.694 -0.100 RESID 150 (D): C 173.710 173.710 175.582 -1.872 RESID 150 (D): CA 54.358 54.358 53.063 1.295 RESID 150 (D): CB 41.292 41.292 41.795 -0.503 RESID 150 (D): H 8.335 8.335 8.253 0.082 RESID 151 (L): N 123.113 123.113 115.119 7.994 RESID 151 (L): HA 4.282 4.282 4.592 -0.310 RESID 151 (L): C 175.545 175.545 176.747 -1.202 RESID 151 (L): CA 55.707 55.707 55.047 0.660 RESID 151 (L): CB 42.160 42.160 42.450 -0.290 RESID 151 (L): H 8.232 8.232 8.155 0.077 RESID 152 (G): N 109.218 109.218 104.195 5.023 RESID 152 (G): C 171.965 171.965 174.276 -2.311 RESID 152 (G): CA 45.758 45.758 45.691 0.067 RESID 152 (G): H 8.459 8.459 8.637 -0.178 RESID 153 (S): N 115.453 115.453 113.448 2.005 RESID 153 (S): HA 4.400 4.400 4.682 -0.282 RESID 153 (S): C 172.166 172.166 174.168 -2.002 RESID 153 (S): CA 58.773 58.773 58.336 0.437 RESID 153 (S): CB 64.029 64.029 63.842 0.187 RESID 153 (S): H 8.101 8.101 8.130 -0.029 RESID 154 (E): N 122.670 122.670 120.286 2.384 RESID 154 (E): HA 4.238 4.238 4.621 -0.383 RESID 154 (E): C 173.872 173.872 175.934 -2.062 RESID 154 (E): CA 57.202 57.202 55.855 1.347 RESID 154 (E): CB 30.209 30.209 30.631 -0.422 RESID 154 (E): H 8.544 8.544 7.963 0.581 RESID 155 (K): N 121.098 121.098 117.911 3.187 RESID 155 (K): HA 4.217 4.217 4.476 -0.259 RESID 155 (K): C 173.533 173.533 177.800 -4.267 RESID 155 (K): CA 56.645 56.645 55.812 0.833 RESID 155 (K): CB 33.184 33.184 31.808 1.376 RESID 155 (K): H 8.129 8.129 8.385 -0.256 RESID 156 (F): N 120.374 120.374 120.810 -0.436 RESID 156 (F): HA 4.639 4.639 4.247 0.392 RESID 156 (F): C 172.778 172.778 176.038 -3.260 RESID 156 (F): CA 57.750 57.750 60.456 -2.706 RESID 156 (F): CB 39.923 39.923 38.910 1.013 RESID 156 (F): H 8.115 8.115 8.146 -0.031 RESID 157 (C): N 121.137 121.137 118.363 2.774 RESID 157 (C): HA 4.517 4.517 4.295 0.222 RESID 157 (C): C 171.695 171.695 174.706 -3.011 RESID 157 (C): CA 58.322 58.322 59.148 -0.826 RESID 157 (C): CB 28.452 28.452 26.182 2.270 RESID 157 (C): H 8.217 8.217 8.200 0.017 RESID 158 (V): N 122.426 122.426 124.763 -2.337 RESID 158 (V): HA 4.066 4.066 3.814 0.252 RESID 158 (V): C 173.053 173.053 176.500 -3.447 RESID 158 (V): CA 62.512 62.512 65.553 -3.041 RESID 158 (V): CB 33.068 33.068 32.259 0.809 RESID 158 (V): H 8.245 8.245 8.468 -0.223 RESID 159 (D): N 123.630 123.630 114.804 8.826 RESID 159 (D): HA 4.585 4.585 4.692 -0.107 RESID 159 (D): C 173.728 173.728 175.260 -1.532 RESID 159 (D): CA 54.344 54.344 54.630 -0.286 RESID 159 (D): CB 41.618 41.618 43.705 -2.087 RESID 159 (D): H 8.302 8.302 8.974 -0.672 RESID 160 (A): N 125.219 125.219 121.833 3.386 RESID 160 (A): HA 4.213 4.213 4.562 -0.349 RESID 160 (A): C 175.395 175.395 177.345 -1.950 RESID 160 (A): CA 53.357 53.357 53.829 -0.472 RESID 160 (A): CB 19.170 19.170 19.548 -0.378 RESID 160 (A): H 8.337 8.337 8.152 0.185 RESID 161 (N): N 116.445 116.445 120.709 -4.264 RESID 161 (N): HA 4.653 4.653 5.216 -0.563 RESID 161 (N): C 173.038 173.038 175.343 -2.305 RESID 161 (N): CA 53.804 53.804 52.966 0.838 RESID 161 (N): CB 38.993 38.993 37.992 1.001 RESID 161 (N): H 8.413 8.413 8.562 -0.149 RESID 162 (Q): N 119.852 119.852 117.503 2.349 RESID 162 (Q): HA 4.283 4.283 4.397 -0.114 RESID 162 (Q): C 173.449 173.449 174.582 -1.133 RESID 162 (Q): CA 56.338 56.338 56.727 -0.389 RESID 162 (Q): CB 29.469 29.469 30.107 -0.638 RESID 162 (Q): H 8.093 8.093 7.887 0.206 RESID 163 (A): N 124.311 124.311 120.815 3.496 RESID 163 (A): HA 4.294 4.294 5.002 -0.708 RESID 163 (A): C 175.716 175.716 177.125 -1.409 RESID 163 (A): CA 53.327 53.327 51.241 2.086 RESID 163 (A): CB 19.322 19.322 21.457 -2.135 RESID 163 (A): H 8.287 8.287 7.628 0.659 RESID 164 (G): N 107.761 107.761 107.664 0.097 RESID 164 (G): C 171.927 171.927 174.056 -2.129 RESID 164 (G): CA 45.689 45.689 44.173 1.516 RESID 164 (G): H 8.357 8.357 8.924 -0.567 RESID 165 (A): N 123.681 123.681 123.942 -0.261 RESID 165 (A): HA 4.290 4.290 4.133 0.157 RESID 165 (A): C 175.624 175.624 177.916 -2.292 RESID 165 (A): CA 53.518 53.518 53.890 -0.372 RESID 165 (A): CB 19.295 19.295 18.963 0.332 RESID 165 (A): H 8.203 8.203 7.577 0.626 RESID 166 (G): N 106.409 106.409 105.291 1.118 RESID 166 (G): C 172.334 172.334 176.041 -3.707 RESID 166 (G): CA 45.586 45.586 46.220 -0.634 RESID 166 (G): H 8.459 8.459 8.391 0.068 RESID 167 (S): N 116.445 116.445 116.380 0.065 RESID 167 (S): HA 4.280 4.280 4.226 0.054 RESID 167 (S): C 172.937 172.937 175.702 -2.765 RESID 167 (S): CA 60.394 60.394 61.361 -0.967 RESID 167 (S): CB 63.792 63.792 63.139 0.653 RESID 167 (S): H 8.067 8.067 8.546 -0.479 RESID 168 (W): N 121.206 121.206 119.246 1.960 RESID 168 (W): HA 4.290 4.290 4.696 -0.406 RESID 168 (W): C 173.360 173.360 177.629 -4.269 RESID 168 (W): CA 58.193 58.193 57.246 0.947 RESID 168 (W): CB 27.867 27.867 28.415 -0.548 RESID 168 (W): H 8.188 8.188 8.544 -0.356 RESID 169 (L): N 119.610 119.610 122.067 -2.457 RESID 169 (L): HA 3.184 3.184 3.541 -0.357 RESID 169 (L): C 176.140 176.140 178.864 -2.724 RESID 169 (L): CA 57.390 57.390 57.113 0.277 RESID 169 (L): CB 41.436 41.436 40.620 0.817 RESID 169 (L): H 6.611 6.611 7.033 -0.422 RESID 170 (K): N 116.702 116.702 116.671 0.031 RESID 170 (K): HA 3.988 3.988 4.029 -0.041 RESID 170 (K): C 173.714 173.714 176.599 -2.885 RESID 170 (K): CA 57.649 57.649 57.601 0.048 RESID 170 (K): CB 31.578 31.578 31.038 0.540 RESID 170 (K): H 7.538 7.538 8.167 -0.629 RESID 171 (Y): N 118.331 118.331 116.283 2.048 RESID 171 (Y): HA 4.151 4.151 4.430 -0.279 RESID 171 (Y): C 171.181 171.181 175.832 -4.651 RESID 171 (Y): CA 59.410 59.410 59.214 0.196 RESID 171 (Y): CB 38.753 38.753 39.643 -0.890 RESID 171 (Y): H 7.541 7.541 7.321 0.220 RESID 172 (I): N 117.899 117.899 120.847 -2.948 RESID 172 (I): HA 3.853 3.853 4.148 -0.295 RESID 172 (I): C 174.361 174.361 175.190 -0.829 RESID 172 (I): CA 63.362 63.362 61.868 1.494 RESID 172 (I): CB 37.455 37.455 36.664 0.791 RESID 172 (I): H 6.845 6.845 7.403 -0.558 RESID 173 (R): N 130.233 130.233 126.439 3.794 RESID 173 (R): HA 4.298 4.298 4.557 -0.259 RESID 173 (R): H 9.231 9.231 7.718 1.513 RESID 174 (V): N 118.466 118.466 120.092 -1.626 RESID 174 (V): HA 4.353 4.353 3.974 0.379 RESID 174 (V): C 173.392 173.392 175.836 -2.444 RESID 174 (V): CA 60.996 60.996 63.145 -2.149 RESID 174 (V): CB 32.766 32.766 32.249 0.517 RESID 174 (V): H 7.786 7.786 8.389 -0.603 RESID 175 (A): N 127.025 127.025 126.418 0.607 RESID 175 (A): HA 4.157 4.157 4.655 -0.498 RESID 175 (A): C 174.953 174.953 177.710 -2.757 RESID 175 (A): CA 51.798 51.798 51.625 0.173 RESID 175 (A): CB 20.074 20.074 20.108 -0.034 RESID 175 (A): H 8.472 8.472 8.270 0.202 RESID 176 (C): N 119.623 119.623 117.754 1.869 RESID 176 (C): HA 4.415 4.415 4.374 0.041 RESID 176 (C): C 172.459 172.459 174.958 -2.499 RESID 176 (C): CA 60.590 60.590 58.882 1.708 RESID 176 (C): CB 28.088 28.088 27.664 0.424 RESID 176 (C): H 9.365 9.365 8.157 1.208 RESID 177 (S): N 113.602 113.602 115.776 -2.174 RESID 177 (S): HA 4.589 4.589 4.609 -0.020 RESID 177 (S): C 171.947 171.947 173.758 -1.811 RESID 177 (S): CA 56.587 56.587 57.044 -0.457 RESID 177 (S): CB 65.483 65.483 65.966 -0.483 RESID 177 (S): H 8.067 8.067 7.552 0.515 RESID 178 (C): HA 3.963 3.963 4.440 -0.477 RESID 178 (C): CA 60.671 60.671 59.838 0.833 RESID 178 (C): CB 27.058 27.058 28.376 -1.318 RESID 178 (C): H 8.728 8.728 8.779 -0.051 RESID 179 (D): N 120.127 120.127 119.313 0.814 RESID 179 (D): HA 4.386 4.386 4.559 -0.173 RESID 179 (D): CA 56.665 56.665 55.896 0.769 RESID 179 (D): CB 40.846 40.846 40.988 -0.142 RESID 179 (D): H 8.083 8.083 7.929 0.154 RESID 180 (D): N 115.812 115.812 117.038 -1.226 RESID 180 (D): HA 4.592 4.592 4.545 0.047 RESID 180 (D): C 172.912 172.912 175.396 -2.484 RESID 180 (D): CA 53.916 53.916 54.070 -0.154 RESID 180 (D): CB 41.785 41.785 40.659 1.126 RESID 180 (D): H 7.563 7.563 7.997 -0.434 RESID 181 (Q): N 118.433 118.433 119.093 -0.660 RESID 181 (Q): HA 3.784 3.784 4.139 -0.355 RESID 181 (Q): C 172.582 172.582 175.143 -2.561 RESID 181 (Q): CA 56.333 56.333 57.279 -0.946 RESID 181 (Q): CB 28.935 28.935 28.550 0.385 RESID 181 (Q): H 7.008 7.008 7.765 -0.757 RESID 182 (N): N 118.522 118.522 123.744 -5.222 RESID 182 (N): HA 4.615 4.615 4.765 -0.150 RESID 182 (N): CA 53.392 53.392 51.669 1.723 RESID 182 (N): CB 39.505 39.505 38.385 1.120 RESID 182 (N): H 8.833 8.833 8.406 0.427 RESID 183 (L): N 119.730 119.730 121.180 -1.450 RESID 183 (L): HA 5.054 5.054 4.681 0.373 RESID 183 (L): CA 53.692 53.692 54.847 -1.155 RESID 183 (L): CB 47.653 47.653 44.930 2.723 RESID 183 (L): H 8.068 8.068 7.659 0.409 RESID 184 (T): N 115.683 115.683 118.316 -2.633 RESID 184 (T): HA 4.431 4.431 4.770 -0.339 RESID 184 (T): C 170.257 170.257 172.715 -2.458 RESID 184 (T): CA 59.674 59.674 60.297 -0.623 RESID 184 (T): CB 71.541 71.541 71.169 0.372 RESID 184 (T): H 9.113 9.113 8.505 0.608 RESID 185 (M): N 123.282 123.282 126.989 -3.707 RESID 185 (M): HA 5.156 5.156 4.801 0.355 RESID 185 (M): C 172.619 172.619 174.045 -1.426 RESID 185 (M): CA 55.632 55.632 54.484 1.147 RESID 185 (M): CB 35.096 35.096 36.835 -1.739 RESID 185 (M): H 8.449 8.449 8.430 0.019 RESID 186 (C): N 120.292 120.292 122.683 -2.391 RESID 186 (C): HA 4.925 4.925 4.781 0.144 RESID 186 (C): C 168.950 168.950 173.027 -4.077 RESID 186 (C): CA 56.433 56.433 57.356 -0.923 RESID 186 (C): CB 31.289 31.289 30.715 0.574 RESID 186 (C): H 9.194 9.194 8.662 0.532 RESID 187 (Q): N 122.693 122.693 128.818 -6.125 RESID 187 (Q): HA 5.298 5.298 4.815 0.483 RESID 187 (Q): C 172.800 172.800 174.870 -2.070 RESID 187 (Q): CA 54.869 54.869 54.901 -0.032 RESID 187 (Q): CB 31.012 31.012 29.762 1.250 RESID 187 (Q): H 8.701 8.701 8.860 -0.159 RESID 188 (I): N 126.644 126.644 128.752 -2.108 RESID 188 (I): HA 4.259 4.259 4.309 -0.050 RESID 188 (I): C 173.465 173.465 175.719 -2.254 RESID 188 (I): CA 61.016 61.016 61.117 -0.101 RESID 188 (I): CB 40.103 40.103 38.939 1.164 RESID 188 (I): H 9.013 9.013 8.946 0.067 RESID 189 (S): N 124.370 124.370 122.511 1.859 RESID 189 (S): HA 3.955 3.955 4.116 -0.161 RESID 189 (S): CA 59.616 59.616 59.503 0.113 RESID 189 (S): CB 61.866 61.866 61.625 0.241 RESID 189 (S): H 9.346 9.346 9.429 -0.083 RESID 190 (E): N 115.111 115.111 113.400 1.711 RESID 190 (E): HA 3.982 3.982 3.849 0.133 RESID 190 (E): C 172.624 172.624 174.406 -1.782 RESID 190 (E): CA 57.580 57.580 58.010 -0.430 RESID 190 (E): CB 28.437 28.437 28.186 0.251 RESID 190 (E): H 8.668 8.668 8.749 -0.081 RESID 191 (Q): N 118.304 118.304 116.923 1.381 RESID 191 (Q): HA 4.642 4.642 4.467 0.175 RESID 191 (Q): C 171.399 171.399 173.597 -2.198 RESID 191 (Q): CA 54.788 54.788 53.723 1.065 RESID 191 (Q): CB 32.559 32.559 31.390 1.169 RESID 191 (Q): H 7.982 7.982 7.533 0.449 RESID 192 (I): N 121.711 121.711 124.581 -2.870 RESID 192 (I): HA 4.690 4.690 3.962 0.728 RESID 192 (I): C 172.023 172.023 175.130 -3.107 RESID 192 (I): CA 59.866 59.866 60.875 -1.009 RESID 192 (I): CB 38.634 38.634 36.414 2.220 RESID 192 (I): H 8.600 8.600 8.308 0.292 RESID 193 (Y): N 123.373 123.373 127.556 -4.183 RESID 193 (Y): HA 4.842 4.842 5.022 -0.180 RESID 193 (Y): C 172.382 172.382 174.959 -2.577 RESID 193 (Y): CA 56.652 56.652 56.389 0.263 RESID 193 (Y): CB 42.325 42.325 43.188 -0.863 RESID 193 (Y): H 8.824 8.824 8.479 0.345 RESID 194 (Y): N 117.887 117.887 121.720 -3.833 RESID 194 (Y): HA 5.531 5.531 4.797 0.734 RESID 194 (Y): C 172.598 172.598 174.997 -2.399 RESID 194 (Y): CA 55.513 55.513 55.559 -0.046 RESID 194 (Y): CB 40.378 40.378 38.792 1.585 RESID 194 (Y): H 9.007 9.007 9.252 -0.245 RESID 195 (K): N 123.103 123.103 124.752 -1.649 RESID 195 (K): HA 5.191 5.191 5.301 -0.110 RESID 195 (K): C 172.668 172.668 174.939 -2.271 RESID 195 (K): CA 54.606 54.606 54.082 0.524 RESID 195 (K): CB 36.390 36.390 35.700 0.690 RESID 195 (K): H 9.183 9.183 8.027 1.156 RESID 196 (V): N 127.455 127.455 122.598 4.857 RESID 196 (V): HA 4.463 4.463 4.394 0.069 RESID 196 (V): C 176.096 176.096 176.938 -0.842 RESID 196 (V): CA 63.280 63.280 60.477 2.803 RESID 196 (V): CB 32.058 32.058 33.058 -1.000 RESID 196 (V): H 9.069 9.069 8.082 0.987 RESID 197 (I): N 122.707 122.707 122.183 0.524 RESID 197 (I): HA 4.559 4.559 3.986 0.573 RESID 197 (I): C 172.052 172.052 175.567 -3.515 RESID 197 (I): CA 61.542 61.542 63.150 -1.608 RESID 197 (I): CB 39.597 39.597 38.059 1.538 RESID 197 (I): H 8.640 8.640 8.697 -0.057 RESID 198 (K): N 121.505 121.505 117.096 4.409 RESID 198 (K): HA 4.540 4.540 4.510 0.030 RESID 198 (K): C 169.146 169.146 174.787 -5.641 RESID 198 (K): CA 54.808 54.808 53.968 0.840 RESID 198 (K): CB 35.295 35.295 33.843 1.452 RESID 198 (K): H 7.667 7.667 7.495 0.172 RESID 199 (D): N 118.530 118.530 120.717 -2.187 RESID 199 (D): HA 4.624 4.624 4.456 0.168 RESID 199 (D): C 173.737 173.737 175.984 -2.247 RESID 199 (D): CA 55.834 55.834 55.456 0.378 RESID 199 (D): CB 40.823 40.823 40.995 -0.172 RESID 199 (D): H 8.183 8.183 8.459 -0.276 RESID 200 (I): N 124.517 124.517 125.543 -1.026 RESID 200 (I): HA 4.196 4.196 4.468 -0.272 RESID 200 (I): C 172.934 172.934 174.190 -1.256 RESID 200 (I): CA 61.457 61.457 59.482 1.975 RESID 200 (I): CB 41.101 41.101 41.271 -0.170 RESID 200 (I): H 8.867 8.867 7.631 1.236 RESID 201 (E): N 126.092 126.092 127.828 -1.736 RESID 201 (E): HA 4.531 4.531 4.533 -0.002 RESID 201 (E): C 170.707 170.707 174.632 -3.925 RESID 201 (E): CA 53.819 53.819 54.055 -0.236 RESID 201 (E): CB 29.076 29.076 29.309 -0.233 RESID 201 (E): H 8.614 8.614 8.640 -0.026 RESID 202 (P): HA 3.721 3.721 4.038 -0.317 RESID 202 (P): C 175.467 175.467 177.004 -1.537 RESID 202 (P): CA 63.251 63.251 63.886 -0.635 RESID 202 (P): CB 30.901 30.901 31.945 -1.044 RESID 203 (G): N 110.177 110.177 108.905 1.272 RESID 203 (G): C 171.585 171.585 172.915 -1.330 RESID 203 (G): CA 45.220 45.220 45.208 0.012 RESID 203 (G): H 8.901 8.901 8.346 0.555 RESID 204 (E): N 119.732 119.732 120.566 -0.834 RESID 204 (E): HA 4.855 4.855 4.694 0.161 RESID 204 (E): C 172.035 172.035 174.408 -2.373 RESID 204 (E): CA 55.747 55.747 54.474 1.273 RESID 204 (E): CB 31.856 31.856 32.270 -0.414 RESID 204 (E): H 7.792 7.792 7.550 0.242 RESID 205 (E): N 124.742 124.742 126.417 -1.675 RESID 205 (E): HA 3.550 3.550 4.774 -1.224 RESID 205 (E): C 173.941 173.941 174.645 -0.704 RESID 205 (E): CA 56.032 56.032 55.016 1.016 RESID 205 (E): CB 28.944 28.944 31.235 -2.292 RESID 205 (E): H 7.828 7.828 8.933 -1.105 RESID 206 (L): N 130.316 130.316 126.985 3.331 RESID 206 (L): HA 4.338 4.338 4.731 -0.393 RESID 206 (L): C 171.987 171.987 174.773 -2.786 RESID 206 (L): CA 56.335 56.335 53.584 2.751 RESID 206 (L): CB 41.774 41.774 43.103 -1.329 RESID 206 (L): H 8.901 8.901 8.552 0.349 RESID 207 (L): N 124.376 124.376 123.827 0.549 RESID 207 (L): HA 5.718 5.718 4.682 1.036 RESID 207 (L): CA 53.666 53.666 53.215 0.451 RESID 207 (L): CB 48.044 48.044 43.489 4.555 RESID 207 (L): H 9.386 9.386 8.120 1.266 RESID 208 (V): N 122.377 122.377 119.864 2.513 RESID 208 (V): HA 4.922 4.922 4.117 0.805 RESID 208 (V): C 173.067 173.067 173.950 -0.883 RESID 208 (V): CA 58.885 58.885 59.608 -0.723 RESID 208 (V): CB 35.485 35.485 36.548 -1.063 RESID 208 (V): H 8.586 8.586 8.146 0.440 RESID 209 (H): N 121.738 121.738 122.850 -1.112 RESID 209 (H): HA 4.669 4.669 5.049 -0.380 RESID 209 (H): CA 57.335 57.335 54.517 2.818 RESID 209 (H): CB 33.049 33.049 28.709 4.340 RESID 209 (H): H 7.493 7.493 8.555 -1.062 RESID 210 (V): N 122.649 122.649 123.448 -0.799 RESID 210 (V): HA 4.126 4.126 4.300 -0.174 RESID 210 (V): CA 61.717 61.717 59.293 2.424 RESID 210 (V): CB 33.667 33.667 35.682 -2.015 RESID 210 (V): H 7.818 7.818 8.600 -0.782 RESID 211 (K): N 125.347 125.347 122.876 2.471 RESID 211 (K): HA 4.203 4.203 4.005 0.198 RESID 211 (K): C 173.651 173.651 177.266 -3.615 RESID 211 (K): CA 56.847 56.847 60.025 -3.178 RESID 211 (K): CB 33.181 33.181 32.577 0.604 RESID 211 (K): H 8.472 8.472 8.587 -0.115 RESID 212 (E): N 122.227 122.227 116.900 5.327 RESID 212 (E): HA 4.219 4.219 4.452 -0.233 RESID 212 (E): C 174.153 174.153 175.539 -1.386 RESID 212 (E): CA 57.040 57.040 55.760 1.280 RESID 212 (E): CB 30.321 30.321 29.059 1.262 RESID 212 (E): H 8.540 8.540 8.216 0.324 RESID 213 (G): N 109.660 109.660 106.558 3.102 RESID 213 (G): C 170.776 170.776 172.442 -1.666 RESID 213 (G): CA 45.483 45.483 45.600 -0.117 RESID 213 (G): H 8.331 8.331 8.151 0.180 RESID 214 (V): N 118.747 118.747 122.907 -4.160 RESID 214 (V): HA 4.034 4.034 4.425 -0.391 RESID 214 (V): C 172.551 172.551 173.798 -1.247 RESID 214 (V): CA 62.180 62.180 63.988 -1.808 RESID 214 (V): CB 33.058 33.058 33.447 -0.390 RESID 214 (V): H 7.622 7.622 8.316 -0.694 RESID 215 (Y): N 124.188 124.188 117.747 6.441 RESID 215 (Y): HA 4.841 4.841 4.819 0.022 RESID 215 (Y): C 171.523 171.523 173.238 -1.715 RESID 215 (Y): CA 55.538 55.538 58.931 -3.393 RESID 215 (Y): CB 38.556 38.556 37.622 0.934 RESID 215 (Y): H 8.234 8.234 8.607 -0.373 RESID 216 (P): HA 4.396 4.396 4.334 0.062 RESID 216 (P): C 173.693 173.693 176.977 -3.284 RESID 216 (P): CA 63.337 63.337 62.445 0.892 RESID 216 (P): CB 32.156 32.156 32.148 0.008 RESID 217 (L): N 121.790 121.790 120.214 1.576 RESID 217 (L): HA 4.269 4.269 4.257 0.012 RESID 217 (L): C 175.250 175.250 176.502 -1.252 RESID 217 (L): CA 55.794 55.794 55.663 0.131 RESID 217 (L): CB 42.285 42.285 40.195 2.090 RESID 217 (L): H 8.181 8.181 8.273 -0.092 RESID 218 (G): N 109.749 109.749 107.273 2.476 RESID 218 (G): C 171.426 171.426 173.344 -1.918 RESID 218 (G): CA 45.467 45.467 45.973 -0.506 RESID 218 (G): H 8.430 8.430 8.433 -0.003 RESID 219 (T): N 113.890 113.890 113.372 0.518 RESID 219 (T): HA 4.129 4.129 4.395 -0.266 RESID 219 (T): C 171.502 171.502 172.296 -0.794 RESID 219 (T): CA 61.997 61.997 62.363 -0.366 RESID 219 (T): CB 70.147 70.147 68.616 1.531 RESID 219 (T): H 7.926 7.926 7.490 0.436 RESID 220 (V): N 124.217 124.217 122.563 1.654 RESID 220 (V): HA 4.345 4.345 4.037 0.308 RESID 220 (V): C 171.356 171.356 175.085 -3.729 RESID 220 (V): CA 59.847 59.847 59.752 0.095 RESID 220 (V): CB 32.863 32.863 31.580 1.283 RESID 220 (V): H 8.189 8.189 7.800 0.389 RESID 221 (P): HA 4.529 4.529 4.454 0.075 RESID 221 (P): CA 61.629 61.629 65.211 -3.582 RESID 221 (P): CB 31.107 31.107 30.949 0.158 RESID 222 (P): HA 4.401 4.401 4.387 0.014 RESID 222 (P): C 174.879 174.879 177.009 -2.130 RESID 222 (P): CA 63.236 63.236 63.789 -0.553 RESID 222 (P): CB 32.283 32.283 31.791 0.492 RESID 223 (G): N 108.858 108.858 107.138 1.720 RESID 223 (G): C 171.515 171.515 173.561 -2.046 RESID 223 (G): CA 45.372 45.372 44.765 0.607 RESID 223 (G): H 8.399 8.399 7.551 0.848 RESID 224 (L): N 121.511 121.511 122.484 -0.973 RESID 224 (L): HA 4.355 4.355 4.338 0.017 RESID 224 (L): C 174.390 174.390 177.319 -2.929 RESID 224 (L): CA 55.296 55.296 56.674 -1.378 RESID 224 (L): CB 42.614 42.614 42.138 0.476 RESID 224 (L): H 8.077 8.077 8.080 -0.003 RESID 225 (D): N 121.091 121.091 118.264 2.827 RESID 225 (D): HA 4.604 4.604 4.559 0.045 RESID 225 (D): C 172.452 172.452 176.146 -3.694 RESID 225 (D): CA 54.462 54.462 54.241 0.221 RESID 225 (D): CB 41.353 41.353 40.740 0.613 RESID 225 (D): H 8.411 8.411 8.606 -0.195 N HA C CA CB H RESID 53 (G): 0.575 ----- -4.014 -0.235 ----- 0.651 RESID 54 (F): -0.757 -0.102 -3.403 -4.285 2.125 -0.193 RESID 55 (P): ----- -0.241 -1.760 0.252 2.109 ----- RESID 56 (T): -0.940 -0.126 -2.280 0.425 0.563 0.227 RESID 57 (S): 2.336 -0.242 -0.875 1.321 -0.833 0.885 RESID 58 (E): 3.887 0.328 -1.174 0.344 1.268 0.011 RESID 59 (D): 3.157 0.050 -2.532 0.715 0.470 0.385 RESID 60 (F): -0.543 -0.024 -3.508 0.954 0.301 -0.373 RESID 61 (T): 0.374 0.000 -3.424 -0.554 1.423 -0.491 RESID 62 (P): ----- -0.105 -2.940 0.487 -0.045 ----- RESID 63 (K): -2.251 -0.111 -1.909 0.948 2.607 -0.109 RESID 64 (E): 0.446 0.017 -2.308 0.200 1.297 0.466 RESID 65 (G): -1.651 ----- -1.784 0.020 ----- 0.588 RESID 66 (S): 1.627 -0.137 -2.881 0.168 0.082 -0.081 RESID 67 (P): ----- 0.212 -1.742 -0.290 0.292 ----- RESID 68 (Y): 1.422 -0.088 -1.785 0.980 -1.542 0.261 RESID 69 (E): 3.903 -0.460 -2.186 0.480 -1.180 -0.237 RESID 70 (A): 2.988 -0.177 -4.080 0.932 0.109 -0.424 RESID 71 (P): ----- 0.044 -3.494 -1.249 -0.044 ----- RESID 72 (V): 3.611 0.142 -3.507 -1.736 0.928 0.383 RESID 73 (Y): 6.203 0.141 -2.770 -0.075 2.069 0.287 RESID 74 (I): 1.467 0.147 -4.018 -1.330 1.008 -0.105 RESID 75 (P): ----- 0.035 -3.154 -1.636 0.332 ----- RESID 76 (E): 4.693 0.157 -4.270 -2.018 2.358 -0.194 RESID 77 (D): -0.845 -0.090 -3.684 -0.828 -1.184 -0.000 RESID 78 (I): 2.877 -0.237 -2.306 0.514 0.744 0.042 RESID 79 (P): ----- -0.170 -2.924 0.694 -1.026 ----- RESID 80 (I): 4.236 -0.781 -3.219 0.255 2.122 0.093 RESID 81 (P): ----- -0.347 -4.541 0.239 0.326 ----- RESID 82 (A): -5.884 0.069 -3.673 -0.442 0.057 -0.602 RESID 83 (D): -3.525 -0.032 -5.230 -2.792 -0.072 -0.363 RESID 84 (F): 1.976 0.811 -3.698 -0.551 2.073 0.523 RESID 85 (E): -3.697 0.169 -2.864 -0.804 0.325 0.872 RESID 86 (L): -3.387 0.963 -1.150 -0.484 -1.561 0.161 RESID 87 (R): -2.493 -0.177 -1.196 0.380 0.783 0.801 RESID 88 (E): -0.353 -0.390 -2.445 2.322 0.298 0.035 RESID 89 (S): 0.062 -0.943 ----- -2.635 -1.013 0.360 RESID 90 (S): ----- ----- -1.371 3.289 0.191 0.619 RESID 91 (I): 10.839 ----- ----- -3.285 -2.145 0.695 RESID 92 (P): ----- 0.022 -1.333 0.162 0.116 ----- RESID 93 (G): 0.640 ----- -1.869 0.760 ----- 0.064 RESID 94 (A): 0.427 -0.847 -0.891 2.041 -1.634 0.183 RESID 95 (G): -1.316 ----- -1.564 -0.549 ----- -0.110 RESID 96 (L): 6.269 -0.662 -1.799 1.934 1.052 1.145 RESID 97 (G): 2.425 ----- -3.254 -1.913 ----- 0.548 RESID 98 (V): 4.295 -0.332 -3.335 2.389 -1.352 0.738 RESID 99 (W): 1.021 -0.068 -2.485 -0.329 1.961 0.496 RESID 100 (A): -2.942 0.463 0.552 0.782 0.846 0.294 RESID 101 (K): -3.721 0.633 -2.949 0.290 -0.205 0.525 RESID 102 (R): -0.003 0.126 -4.654 -0.334 0.164 0.288 RESID 103 (K): -3.474 0.242 -1.003 0.566 1.575 -0.187 RESID 104 (M): 0.899 -0.087 -3.336 -1.714 0.934 1.008 RESID 105 (E): 3.872 -0.192 -1.429 0.271 -0.309 0.494 RESID 106 (A): -0.054 -0.675 -3.207 0.637 -1.003 -0.055 RESID 107 (G): 0.723 ----- -1.416 -0.041 ----- 0.441 RESID 108 (E): 0.321 -0.227 -2.980 3.319 -0.056 0.323 RESID 109 (R): -0.810 -0.053 -3.059 0.329 1.317 0.142 RESID 110 (L): 0.247 0.142 -2.945 0.646 1.806 0.118 RESID 111 (G): 0.289 ----- -2.886 -1.203 ----- 0.524 RESID 112 (P): ----- -0.246 ----- -0.114 3.220 ----- RESID 113 (C): -3.902 0.017 -2.902 -0.954 2.066 0.776 RESID 114 (V): 4.660 -0.157 ----- 0.602 -0.553 0.893 RESID 115 (V): 4.298 0.385 -2.751 -1.497 2.825 -0.030 RESID 116 (V): 4.085 0.454 -3.908 -3.310 2.884 0.206 RESID 117 (P): ----- -0.115 -3.706 -0.385 -0.326 ----- RESID 118 (R): 4.597 0.587 -3.043 0.016 2.057 0.340 RESID 119 (A): 4.529 0.320 -1.561 -1.111 1.589 -0.110 RESID 120 (A): -0.908 -0.273 -0.057 1.475 -0.097 0.406 RESID 121 (A): -0.893 -0.007 -0.652 0.411 -1.759 0.168 RESID 122 (K): -1.210 -0.293 -1.961 0.937 -0.583 -0.181 RESID 123 (E): 3.697 -0.331 -3.256 -0.398 0.062 -0.126 RESID 124 (T): -0.859 -0.242 -1.955 -0.226 0.695 0.065 RESID 125 (D): 1.816 -0.245 -2.102 -0.696 -0.384 0.064 RESID 126 (F): 1.419 -0.261 -1.049 0.145 -3.610 -0.468 RESID 127 (G): 2.032 ----- -3.327 0.882 ----- 0.012 RESID 128 (W): 0.014 0.160 -2.549 -1.690 1.235 -0.665 RESID 129 (E): 7.258 0.091 -2.551 0.442 0.031 1.358 RESID 130 (Q): 4.968 0.122 -1.391 0.098 -0.886 1.060 RESID 131 (I): 5.122 -0.213 -1.537 1.109 0.152 -0.666 RESID 132 (L): 7.886 -0.488 -2.143 0.831 -2.993 0.143 RESID 133 (T): 1.070 0.113 -2.909 0.789 0.966 -0.569 RESID 134 (D): 2.062 0.232 -1.161 -0.719 1.379 -0.216 RESID 135 (V): 1.229 0.142 -2.886 0.533 0.830 0.237 RESID 136 (E): 2.178 0.408 -4.375 -3.237 1.585 -0.064 RESID 137 (V): 9.625 0.186 -2.238 -1.635 1.851 0.359 RESID 138 (S): 4.362 -0.402 -1.662 0.811 -0.617 0.675 RESID 139 (P): ----- 0.203 -2.337 0.101 0.602 ----- RESID 140 (Q): -5.703 0.326 -3.283 -1.529 -0.121 0.417 RESID 141 (E): 6.612 1.350 -2.403 -0.638 2.101 0.063 RESID 142 (G): 0.385 ----- -3.500 0.222 ----- 0.398 RESID 143 (C): -1.648 0.417 -2.796 -3.236 0.792 -0.073 RESID 144 (I): 2.324 0.394 -0.950 -0.351 3.005 0.180 RESID 145 (T): -2.668 -0.110 -2.927 -0.055 1.635 -0.018 RESID 146 (K): -3.242 0.081 -3.384 -0.991 0.802 -0.145 RESID 147 (I): 3.079 0.175 -2.726 -0.155 0.996 0.310 RESID 148 (S): 0.249 -0.233 -2.138 1.137 -1.121 -0.152 RESID 149 (E): 3.435 -0.307 -2.109 1.225 0.047 0.068 RESID 150 (D): 1.673 -0.100 -1.872 1.295 -0.503 0.082 RESID 151 (L): 7.994 -0.310 -1.202 0.660 -0.290 0.077 RESID 152 (G): 5.023 ----- -2.311 0.067 ----- -0.178 RESID 153 (S): 2.005 -0.282 -2.002 0.437 0.187 -0.029 RESID 154 (E): 2.384 -0.383 -2.062 1.347 -0.422 0.581 RESID 155 (K): 3.187 -0.259 -4.267 0.833 1.376 -0.256 RESID 156 (F): -0.436 0.392 -3.260 -2.706 1.013 -0.031 RESID 157 (C): 2.774 0.222 -3.011 -0.826 2.270 0.017 RESID 158 (V): -2.337 0.252 -3.447 -3.041 0.809 -0.223 RESID 159 (D): 8.826 -0.107 -1.532 -0.286 -2.087 -0.672 RESID 160 (A): 3.386 -0.349 -1.950 -0.472 -0.378 0.185 RESID 161 (N): -4.264 -0.563 -2.305 0.838 1.001 -0.149 RESID 162 (Q): 2.349 -0.114 -1.133 -0.389 -0.638 0.206 RESID 163 (A): 3.496 -0.708 -1.409 2.086 -2.135 0.659 RESID 164 (G): 0.097 ----- -2.129 1.516 ----- -0.567 RESID 165 (A): -0.261 0.157 -2.292 -0.372 0.332 0.626 RESID 166 (G): 1.118 ----- -3.707 -0.634 ----- 0.068 RESID 167 (S): 0.065 0.054 -2.765 -0.967 0.653 -0.479 RESID 168 (W): 1.960 -0.406 -4.269 0.947 -0.548 -0.356 RESID 169 (L): -2.457 -0.357 -2.724 0.277 0.817 -0.422 RESID 170 (K): 0.031 -0.041 -2.885 0.048 0.540 -0.629 RESID 171 (Y): 2.048 -0.279 -4.651 0.196 -0.890 0.220 RESID 172 (I): -2.948 -0.295 -0.829 1.494 0.791 -0.558 RESID 173 (R): 3.794 -0.259 ----- ----- ----- 1.513 RESID 174 (V): -1.626 0.379 -2.444 -2.149 0.517 -0.603 RESID 175 (A): 0.607 -0.498 -2.757 0.173 -0.034 0.202 RESID 176 (C): 1.869 0.041 -2.499 1.708 0.424 1.208 RESID 177 (S): -2.174 -0.020 -1.811 -0.457 -0.483 0.515 RESID 178 (C): ----- -0.477 ----- 0.833 -1.318 -0.051 RESID 179 (D): 0.814 -0.173 ----- 0.769 -0.142 0.154 RESID 180 (D): -1.226 0.047 -2.484 -0.154 1.126 -0.434 RESID 181 (Q): -0.660 -0.355 -2.561 -0.946 0.385 -0.757 RESID 182 (N): -5.222 -0.150 ----- 1.723 1.120 0.427 RESID 183 (L): -1.450 0.373 ----- -1.155 2.723 0.409 RESID 184 (T): -2.633 -0.339 -2.458 -0.623 0.372 0.608 RESID 185 (M): -3.707 0.355 -1.426 1.147 -1.739 0.019 RESID 186 (C): -2.391 0.144 -4.077 -0.923 0.574 0.532 RESID 187 (Q): -6.125 0.483 -2.070 -0.032 1.250 -0.159 RESID 188 (I): -2.108 -0.050 -2.254 -0.101 1.164 0.067 RESID 189 (S): 1.859 -0.161 ----- 0.113 0.241 -0.083 RESID 190 (E): 1.711 0.133 -1.782 -0.430 0.251 -0.081 RESID 191 (Q): 1.381 0.175 -2.198 1.065 1.169 0.449 RESID 192 (I): -2.870 0.728 -3.107 -1.009 2.220 0.292 RESID 193 (Y): -4.183 -0.180 -2.577 0.263 -0.863 0.345 RESID 194 (Y): -3.833 0.734 -2.399 -0.046 1.585 -0.245 RESID 195 (K): -1.649 -0.110 -2.271 0.524 0.690 1.156 RESID 196 (V): 4.857 0.069 -0.842 2.803 -1.000 0.987 RESID 197 (I): 0.524 0.573 -3.515 -1.608 1.538 -0.057 RESID 198 (K): 4.409 0.030 -5.641 0.840 1.452 0.172 RESID 199 (D): -2.187 0.168 -2.247 0.378 -0.172 -0.276 RESID 200 (I): -1.026 -0.272 -1.256 1.975 -0.170 1.236 RESID 201 (E): -1.736 -0.002 -3.925 -0.236 -0.233 -0.026 RESID 202 (P): ----- -0.317 -1.537 -0.635 -1.044 ----- RESID 203 (G): 1.272 ----- -1.330 0.012 ----- 0.555 RESID 204 (E): -0.834 0.161 -2.373 1.273 -0.414 0.242 RESID 205 (E): -1.675 -1.224 -0.704 1.016 -2.292 -1.105 RESID 206 (L): 3.331 -0.393 -2.786 2.751 -1.329 0.349 RESID 207 (L): 0.549 1.036 ----- 0.451 4.555 1.266 RESID 208 (V): 2.513 0.805 -0.883 -0.723 -1.063 0.440 RESID 209 (H): -1.112 -0.380 ----- 2.818 4.340 -1.062 RESID 210 (V): -0.799 -0.174 ----- 2.424 -2.015 -0.782 RESID 211 (K): 2.471 0.198 -3.615 -3.178 0.604 -0.115 RESID 212 (E): 5.327 -0.233 -1.386 1.280 1.262 0.324 RESID 213 (G): 3.102 ----- -1.666 -0.117 ----- 0.180 RESID 214 (V): -4.160 -0.391 -1.247 -1.808 -0.390 -0.694 RESID 215 (Y): 6.441 0.022 -1.715 -3.393 0.934 -0.373 RESID 216 (P): ----- 0.062 -3.284 0.892 0.008 ----- RESID 217 (L): 1.576 0.012 -1.252 0.131 2.090 -0.092 RESID 218 (G): 2.476 ----- -1.918 -0.506 ----- -0.003 RESID 219 (T): 0.518 -0.266 -0.794 -0.366 1.531 0.436 RESID 220 (V): 1.654 0.308 -3.729 0.095 1.283 0.389 RESID 221 (P): ----- 0.075 ----- -3.582 0.158 ----- RESID 222 (P): ----- 0.014 -2.130 -0.553 0.492 ----- RESID 223 (G): 1.720 ----- -2.046 0.607 ----- 0.848 RESID 224 (L): -0.973 0.017 -2.929 -1.378 0.476 -0.003 RESID 225 (D): 2.827 0.045 -3.694 0.221 0.613 -0.195 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 156 Average Difference: -0.951 +/- 3.171 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 188 Average Difference: 0.006 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 2.691 ppm Count: 160 Average Difference: 2.480 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 173 Average Difference: 0.043 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.378 ppm Count: 157 Average Difference: -0.419 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 158 Average Difference: -0.147 +/- 0.481 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 3.912 0.518 RESID 52 (S): C 172.144 172.144 174.527 -2.383 RESID 52 (S): CA 58.527 58.527 58.267 0.260 RESID 52 (S): CB 63.946 63.946 63.195 0.751 RESID 53 (G): N 110.774 110.774 107.951 2.823 RESID 53 (G): C 170.744 170.744 173.454 -2.710 RESID 53 (G): CA 45.110 45.110 44.926 0.184 RESID 53 (G): H 8.471 8.471 8.201 0.270 RESID 54 (F): N 120.775 120.775 116.537 4.238 RESID 54 (F): HA 4.640 4.640 4.965 -0.325 RESID 54 (F): C 171.437 171.437 172.960 -1.523 RESID 54 (F): CA 55.790 55.790 53.888 1.903 RESID 54 (F): CB 39.224 39.224 39.282 -0.058 RESID 54 (F): H 8.047 8.047 7.293 0.754 RESID 55 (P): HA 4.479 4.479 4.653 -0.174 RESID 55 (P): C 174.390 174.390 176.616 -2.226 RESID 55 (P): CA 63.452 63.452 62.684 0.768 RESID 55 (P): CB 32.207 32.207 32.002 0.205 RESID 56 (T): N 113.925 113.925 117.441 -3.516 RESID 56 (T): HA 4.340 4.340 4.276 0.064 RESID 56 (T): C 172.146 172.146 175.407 -3.261 RESID 56 (T): CA 61.752 61.752 64.109 -2.357 RESID 56 (T): CB 70.179 70.179 68.689 1.490 RESID 56 (T): H 8.264 8.264 8.233 0.031 RESID 57 (S): N 117.375 117.375 118.391 -1.016 RESID 57 (S): HA 4.438 4.438 4.609 -0.171 RESID 57 (S): C 172.095 172.095 173.704 -1.609 RESID 57 (S): CA 58.676 58.676 57.219 1.456 RESID 57 (S): CB 63.957 63.957 62.334 1.623 RESID 57 (S): H 8.323 8.323 8.097 0.226 RESID 58 (E): N 122.504 122.504 125.084 -2.580 RESID 58 (E): HA 4.233 4.233 4.236 -0.003 RESID 58 (E): C 173.336 173.336 176.232 -2.896 RESID 58 (E): CA 56.854 56.854 57.305 -0.451 RESID 58 (E): CB 30.463 30.463 29.639 0.824 RESID 58 (E): H 8.449 8.449 8.208 0.241 RESID 59 (D): N 120.563 120.563 124.079 -3.516 RESID 59 (D): HA 4.521 4.521 4.648 -0.127 RESID 59 (D): C 173.225 173.225 175.851 -2.626 RESID 59 (D): CA 54.406 54.406 53.320 1.086 RESID 59 (D): CB 41.335 41.335 41.263 0.072 RESID 59 (D): H 8.167 8.167 8.722 -0.555 RESID 60 (F): N 120.793 120.793 122.635 -1.842 RESID 60 (F): HA 4.626 4.626 4.660 -0.034 RESID 60 (F): C 172.838 172.838 174.939 -2.101 RESID 60 (F): CA 57.735 57.735 58.226 -0.491 RESID 60 (F): CB 39.727 39.727 38.805 0.922 RESID 60 (F): H 8.088 8.088 8.068 0.020 RESID 61 (T): N 119.640 119.640 123.612 -3.972 RESID 61 (T): HA 4.491 4.491 4.591 -0.100 RESID 61 (T): C 169.676 169.676 171.985 -2.309 RESID 61 (T): CA 59.981 59.981 59.661 0.320 RESID 61 (T): CB 70.028 70.028 69.022 1.006 RESID 61 (T): H 8.018 8.018 7.931 0.087 RESID 62 (P): HA 4.329 4.329 4.418 -0.089 RESID 62 (P): C 174.240 174.240 176.367 -2.127 RESID 62 (P): CA 63.183 63.183 62.684 0.499 RESID 62 (P): CB 32.342 32.342 32.393 -0.051 RESID 63 (K): N 122.264 122.264 118.677 3.587 RESID 63 (K): HA 4.272 4.272 4.412 -0.140 RESID 63 (K): C 174.038 174.038 176.368 -2.330 RESID 63 (K): CA 56.222 56.222 56.333 -0.111 RESID 63 (K): CB 33.296 33.296 32.435 0.861 RESID 63 (K): H 8.444 8.444 8.188 0.256 RESID 64 (E): N 122.351 122.351 119.908 2.443 RESID 64 (E): HA 4.258 4.258 4.380 -0.122 RESID 64 (E): C 174.233 174.233 176.128 -1.895 RESID 64 (E): CA 56.873 56.873 55.907 0.966 RESID 64 (E): CB 30.414 30.414 29.452 0.962 RESID 64 (E): H 8.480 8.480 8.031 0.449 RESID 65 (G): N 110.469 110.469 109.674 0.795 RESID 65 (G): C 171.200 171.200 174.182 -2.982 RESID 65 (G): CA 45.165 45.165 44.544 0.621 RESID 65 (G): H 8.469 8.469 7.863 0.606 RESID 66 (S): N 116.744 116.744 120.228 -3.484 RESID 66 (S): HA 4.764 4.764 4.920 -0.156 RESID 66 (S): C 170.460 170.460 173.373 -2.913 RESID 66 (S): CA 56.478 56.478 55.761 0.717 RESID 66 (S): CB 63.693 63.693 64.013 -0.320 RESID 66 (S): H 8.201 8.201 8.325 -0.124 RESID 67 (P): HA 4.386 4.386 4.226 0.160 RESID 67 (P): C 173.857 173.857 175.476 -1.619 RESID 67 (P): CA 63.281 63.281 63.605 -0.324 RESID 67 (P): CB 32.098 32.098 31.972 0.126 RESID 68 (Y): N 120.095 120.095 113.205 6.890 RESID 68 (Y): HA 4.492 4.492 5.110 -0.618 RESID 68 (Y): C 172.715 172.715 177.444 -4.729 RESID 68 (Y): CA 58.093 58.093 56.220 1.873 RESID 68 (Y): CB 39.015 39.015 41.443 -2.428 RESID 68 (Y): H 8.082 8.082 7.476 0.606 RESID 69 (E): N 123.930 123.930 117.131 6.799 RESID 69 (E): HA 4.215 4.215 3.568 0.647 RESID 69 (E): C 172.254 172.254 175.493 -3.239 RESID 69 (E): CA 55.675 55.675 58.374 -2.699 RESID 69 (E): CB 31.093 31.093 29.269 1.824 RESID 69 (E): H 7.923 7.923 9.087 -1.164 RESID 70 (A): N 127.077 127.077 120.725 6.352 RESID 70 (A): HA 4.451 4.451 3.840 0.611 RESID 70 (A): C 172.765 172.765 176.081 -3.316 RESID 70 (A): CA 50.567 50.567 51.722 -1.155 RESID 70 (A): CB 18.263 18.263 17.673 0.590 RESID 70 (A): H 8.181 8.181 7.950 0.231 RESID 71 (P): HA 4.359 4.359 4.115 0.244 RESID 71 (P): C 173.821 173.821 177.094 -3.273 RESID 71 (P): CA 62.961 62.961 64.884 -1.923 RESID 71 (P): CB 32.176 32.176 32.088 0.088 RESID 72 (V): N 120.354 120.354 115.780 4.574 RESID 72 (V): HA 4.016 4.016 4.085 -0.069 RESID 72 (V): C 172.842 172.842 175.624 -2.782 RESID 72 (V): CA 62.143 62.143 63.013 -0.870 RESID 72 (V): CB 33.027 33.027 32.386 0.641 RESID 72 (V): H 8.086 8.086 8.057 0.029 RESID 73 (Y): N 125.130 125.130 116.812 8.318 RESID 73 (Y): HA 4.618 4.618 4.656 -0.038 RESID 73 (Y): C 171.991 171.991 174.437 -2.446 RESID 73 (Y): CA 57.616 57.616 55.994 1.622 RESID 73 (Y): CB 39.321 39.321 39.314 0.007 RESID 73 (Y): H 8.282 8.282 7.578 0.704 RESID 74 (I): N 126.556 126.556 121.593 4.963 RESID 74 (I): HA 4.371 4.371 4.121 0.250 RESID 74 (I): C 171.383 171.383 175.550 -4.167 RESID 74 (I): CA 58.034 58.034 59.493 -1.459 RESID 74 (I): CB 38.997 38.997 38.166 0.831 RESID 74 (I): H 8.070 8.070 8.462 -0.392 RESID 75 (P): HA 4.200 4.200 4.421 -0.221 RESID 75 (P): C 174.350 174.350 176.469 -2.119 RESID 75 (P): CA 63.424 63.424 64.194 -0.770 RESID 75 (P): CB 32.296 32.296 31.673 0.623 RESID 76 (E): N 120.037 120.037 119.661 0.376 RESID 76 (E): HA 4.190 4.190 4.431 -0.241 RESID 76 (E): C 173.531 173.531 175.145 -1.614 RESID 76 (E): CA 57.027 57.027 55.667 1.360 RESID 76 (E): CB 30.427 30.427 30.488 -0.061 RESID 76 (E): H 8.437 8.437 7.417 1.020 RESID 77 (D): N 120.575 120.575 118.456 2.119 RESID 77 (D): HA 4.588 4.588 4.726 -0.138 RESID 77 (D): C 173.044 173.044 175.601 -2.557 RESID 77 (D): CA 54.336 54.336 53.663 0.673 RESID 77 (D): CB 41.020 41.020 41.113 -0.093 RESID 77 (D): H 8.335 8.335 8.249 0.086 RESID 78 (I): N 122.111 122.111 118.487 3.624 RESID 78 (I): HA 4.455 4.455 4.513 -0.058 RESID 78 (I): C 171.247 171.247 173.914 -2.667 RESID 78 (I): CA 58.394 58.394 58.973 -0.579 RESID 78 (I): CB 39.184 39.184 38.224 0.960 RESID 78 (I): H 7.719 7.719 7.561 0.158 RESID 79 (P): HA 4.463 4.463 4.666 -0.203 RESID 79 (P): C 173.022 173.022 175.387 -2.365 RESID 79 (P): CA 62.999 62.999 62.832 0.167 RESID 79 (P): CB 31.525 31.525 32.353 -0.828 RESID 80 (I): N 123.157 123.157 117.625 5.532 RESID 80 (I): HA 4.274 4.274 4.621 -0.347 RESID 80 (I): C 170.580 170.580 173.438 -2.858 RESID 80 (I): CA 57.508 57.508 56.874 0.634 RESID 80 (I): CB 41.706 41.706 39.763 1.943 RESID 80 (I): H 8.064 8.064 8.069 -0.005 RESID 81 (P): HA 4.302 4.302 4.538 -0.236 RESID 81 (P): C 173.267 173.267 178.042 -4.775 RESID 81 (P): CA 63.302 63.302 62.270 1.032 RESID 81 (P): CB 32.515 32.515 32.533 -0.019 RESID 82 (A): N 120.041 120.041 125.043 -5.002 RESID 82 (A): HA 4.109 4.109 3.852 0.257 RESID 82 (A): C 174.993 174.993 178.324 -3.331 RESID 82 (A): CA 54.203 54.203 54.759 -0.556 RESID 82 (A): CB 18.889 18.889 18.564 0.325 RESID 82 (A): H 8.198 8.198 8.639 -0.441 RESID 83 (D): N 112.789 112.789 116.941 -4.152 RESID 83 (D): HA 4.058 4.058 4.116 -0.058 RESID 83 (D): C 170.378 170.378 175.364 -4.986 RESID 83 (D): CA 54.467 54.467 57.235 -2.768 RESID 83 (D): CB 40.043 40.043 40.264 -0.221 RESID 83 (D): H 7.979 7.979 8.262 -0.283 RESID 84 (F): N 116.398 116.398 114.142 2.256 RESID 84 (F): HA 5.321 5.321 4.624 0.697 RESID 84 (F): C 170.082 170.082 174.567 -4.485 RESID 84 (F): CA 55.924 55.924 56.302 -0.378 RESID 84 (F): CB 43.805 43.805 40.124 3.681 RESID 84 (F): H 7.815 7.815 7.008 0.807 RESID 85 (E): N 114.685 114.685 122.593 -7.908 RESID 85 (E): HA 4.749 4.749 4.672 0.077 RESID 85 (E): C 171.666 171.666 174.409 -2.743 RESID 85 (E): CA 54.438 54.438 54.363 0.075 RESID 85 (E): CB 33.788 33.788 33.296 0.492 RESID 85 (E): H 8.975 8.975 8.501 0.474 RESID 86 (L): N 123.010 123.010 126.880 -3.870 RESID 86 (L): HA 5.643 5.643 4.605 1.038 RESID 86 (L): C 174.140 174.140 175.266 -1.126 RESID 86 (L): CA 53.490 53.490 54.220 -0.730 RESID 86 (L): CB 43.065 43.065 44.023 -0.958 RESID 86 (L): H 8.676 8.676 8.741 -0.065 RESID 87 (R): N 119.397 119.397 123.627 -4.230 RESID 87 (R): HA 4.443 4.443 4.535 -0.092 RESID 87 (R): C 173.059 173.059 174.575 -1.516 RESID 87 (R): CA 55.249 55.249 54.703 0.546 RESID 87 (R): CB 32.472 32.472 31.875 0.597 RESID 87 (R): H 8.625 8.625 8.314 0.311 RESID 88 (E): N 124.841 124.841 123.448 1.393 RESID 88 (E): HA 4.040 4.040 4.480 -0.440 RESID 88 (E): C 173.449 173.449 176.066 -2.617 RESID 88 (E): CA 59.203 59.203 57.790 1.413 RESID 88 (E): CB 30.222 30.222 29.657 0.565 RESID 88 (E): H 8.901 8.901 8.707 0.194 RESID 89 (S): N 120.127 120.127 118.629 1.498 RESID 89 (S): HA 3.839 3.839 4.780 -0.941 RESID 89 (S): CA 56.325 56.325 58.659 -2.334 RESID 89 (S): CB 63.971 63.971 64.300 -0.329 RESID 89 (S): H 9.243 9.243 8.885 0.358 RESID 90 (S): C 172.661 172.661 175.040 -2.379 RESID 90 (S): CA 60.661 60.661 58.753 1.908 RESID 90 (S): CB 64.349 64.349 64.141 0.208 RESID 90 (S): H 8.819 8.819 8.609 0.210 RESID 91 (I): N 128.603 128.603 119.857 8.746 RESID 91 (I): CA 56.852 56.852 59.221 -2.369 RESID 91 (I): CB 35.456 35.456 36.989 -1.534 RESID 91 (I): H 9.136 9.136 8.555 0.581 RESID 92 (P): HA 4.363 4.363 4.323 0.040 RESID 92 (P): C 175.824 175.824 177.860 -2.036 RESID 92 (P): CA 64.222 64.222 63.881 0.341 RESID 92 (P): CB 31.742 31.742 31.926 -0.184 RESID 93 (G): N 112.339 112.339 111.703 0.636 RESID 93 (G): C 172.267 172.267 174.020 -1.753 RESID 93 (G): CA 45.870 45.870 44.993 0.877 RESID 93 (G): H 8.867 8.867 8.585 0.282 RESID 94 (A): N 122.525 122.525 124.594 -2.069 RESID 94 (A): HA 4.183 4.183 4.713 -0.530 RESID 94 (A): C 174.910 174.910 177.439 -2.529 RESID 94 (A): CA 54.196 54.196 52.522 1.674 RESID 94 (A): CB 19.762 19.762 21.013 -1.251 RESID 94 (A): H 7.717 7.717 7.666 0.051 RESID 95 (G): N 105.191 105.191 107.018 -1.827 RESID 95 (G): C 170.989 170.989 173.490 -2.501 RESID 95 (G): CA 44.292 44.292 45.503 -1.211 RESID 95 (G): H 8.240 8.240 8.348 -0.108 RESID 96 (L): N 123.649 123.649 119.266 4.383 RESID 96 (L): HA 4.108 4.108 4.781 -0.673 RESID 96 (L): C 173.988 173.988 176.093 -2.105 RESID 96 (L): CA 55.745 55.745 54.067 1.678 RESID 96 (L): CB 43.589 43.589 42.300 1.289 RESID 96 (L): H 8.738 8.738 7.434 1.304 RESID 97 (G): N 109.780 109.780 105.352 4.428 RESID 97 (G): C 169.167 169.167 172.686 -3.519 RESID 97 (G): CA 43.700 43.700 45.151 -1.451 RESID 97 (G): H 8.817 8.817 8.078 0.739 RESID 98 (V): N 118.981 118.981 113.901 5.080 RESID 98 (V): HA 4.758 4.758 5.041 -0.283 RESID 98 (V): C 171.337 171.337 174.740 -3.403 RESID 98 (V): CA 62.239 62.239 59.677 2.562 RESID 98 (V): CB 33.959 33.959 34.648 -0.689 RESID 98 (V): H 8.789 8.789 8.004 0.785 RESID 99 (W): N 127.030 127.030 125.194 1.836 RESID 99 (W): HA 5.021 5.021 5.231 -0.210 RESID 99 (W): C 173.710 173.710 176.210 -2.500 RESID 99 (W): CA 55.577 55.577 55.721 -0.144 RESID 99 (W): CB 30.688 30.688 29.111 1.577 RESID 99 (W): H 9.475 9.475 9.320 0.155 RESID 100 (A): N 124.398 124.398 128.269 -3.871 RESID 100 (A): HA 4.596 4.596 4.289 0.307 RESID 100 (A): C 177.712 177.712 177.109 0.603 RESID 100 (A): CA 53.541 53.541 52.784 0.757 RESID 100 (A): CB 19.977 19.977 19.565 0.412 RESID 100 (A): H 8.891 8.891 8.794 0.097 RESID 101 (K): N 120.235 120.235 121.801 -1.566 RESID 101 (K): HA 4.503 4.503 4.409 0.094 RESID 101 (K): C 172.284 172.284 175.853 -3.569 RESID 101 (K): CA 56.091 56.091 55.873 0.218 RESID 101 (K): CB 32.425 32.425 33.119 -0.694 RESID 101 (K): H 8.691 8.691 8.776 -0.085 RESID 102 (R): N 116.561 116.561 117.245 -0.684 RESID 102 (R): HA 4.602 4.602 4.563 0.039 RESID 102 (R): C 169.909 169.909 174.440 -4.531 RESID 102 (R): CA 53.700 53.700 53.794 -0.093 RESID 102 (R): CB 32.645 32.645 32.728 -0.083 RESID 102 (R): H 7.701 7.701 7.247 0.454 RESID 103 (K): N 118.794 118.794 121.437 -2.643 RESID 103 (K): HA 4.626 4.626 4.482 0.144 RESID 103 (K): C 174.856 174.856 176.059 -1.203 RESID 103 (K): CA 56.208 56.208 55.669 0.539 RESID 103 (K): CB 33.104 33.104 32.210 0.894 RESID 103 (K): H 8.233 8.233 8.440 -0.207 RESID 104 (M): N 126.735 126.735 126.234 0.501 RESID 104 (M): HA 4.761 4.761 5.016 -0.255 RESID 104 (M): C 172.149 172.149 175.693 -3.544 RESID 104 (M): CA 53.856 53.856 55.208 -1.351 RESID 104 (M): CB 35.235 35.235 34.435 0.800 RESID 104 (M): H 9.428 9.428 8.409 1.019 RESID 105 (E): N 122.936 122.936 118.205 4.731 RESID 105 (E): HA 4.487 4.487 4.856 -0.369 RESID 105 (E): C 173.409 173.409 174.969 -1.560 RESID 105 (E): CA 54.831 54.831 54.265 0.566 RESID 105 (E): CB 32.214 32.214 33.577 -1.363 RESID 105 (E): H 9.056 9.056 9.536 -0.480 RESID 106 (A): N 122.378 122.378 124.422 -2.044 RESID 106 (A): HA 3.587 3.587 4.114 -0.527 RESID 106 (A): C 175.534 175.534 177.978 -2.444 RESID 106 (A): CA 53.751 53.751 52.991 0.760 RESID 106 (A): CB 17.499 17.499 18.449 -0.950 RESID 106 (A): H 8.491 8.491 8.621 -0.130 RESID 107 (G): N 111.815 111.815 112.791 -0.976 RESID 107 (G): C 172.387 172.387 174.007 -1.620 RESID 107 (G): CA 44.818 44.818 44.826 -0.008 RESID 107 (G): H 8.969 8.969 8.886 0.083 RESID 108 (E): N 121.862 121.862 120.097 1.765 RESID 108 (E): HA 4.209 4.209 4.442 -0.233 RESID 108 (E): C 172.323 172.323 175.193 -2.870 RESID 108 (E): CA 59.041 59.041 55.580 3.461 RESID 108 (E): CB 30.801 30.801 31.189 -0.388 RESID 108 (E): H 7.978 7.978 7.621 0.357 RESID 109 (R): N 120.380 120.380 120.366 0.014 RESID 109 (R): HA 5.452 5.452 5.379 0.073 RESID 109 (R): C 172.971 172.971 175.924 -2.953 RESID 109 (R): CA 54.884 54.884 54.783 0.101 RESID 109 (R): CB 34.180 34.180 33.142 1.038 RESID 109 (R): H 8.607 8.607 8.435 0.172 RESID 110 (L): N 122.879 122.879 123.079 -0.200 RESID 110 (L): HA 5.020 5.020 4.692 0.328 RESID 110 (L): C 172.972 172.972 175.654 -2.682 RESID 110 (L): CA 53.961 53.961 53.386 0.575 RESID 110 (L): CB 45.416 45.416 43.375 2.041 RESID 110 (L): H 9.389 9.389 9.173 0.216 RESID 111 (G): N 108.477 108.477 107.747 0.730 RESID 111 (G): C 168.520 168.520 171.405 -2.885 RESID 111 (G): CA 43.599 43.599 44.814 -1.215 RESID 111 (G): H 8.877 8.877 8.217 0.660 RESID 112 (P): HA 3.858 3.858 4.633 -0.775 RESID 112 (P): CA 62.473 62.473 61.793 0.680 RESID 112 (P): CB 35.305 35.305 32.929 2.376 RESID 113 (C): N 118.717 118.717 119.006 -0.289 RESID 113 (C): HA 4.290 4.290 3.938 0.352 RESID 113 (C): C 171.349 171.349 173.885 -2.536 RESID 113 (C): CA 58.331 58.331 59.888 -1.557 RESID 113 (C): CB 28.656 28.656 28.268 0.388 RESID 113 (C): H 8.701 8.701 8.027 0.674 RESID 114 (V): N 122.343 122.343 110.494 11.849 RESID 114 (V): HA 4.142 4.142 4.457 -0.315 RESID 114 (V): CA 62.188 62.188 60.182 2.006 RESID 114 (V): CB 32.921 32.921 35.152 -2.231 RESID 114 (V): H 8.237 8.237 7.173 1.064 RESID 115 (V): N 123.058 123.058 121.119 1.939 RESID 115 (V): HA 4.139 4.139 4.321 -0.182 RESID 115 (V): C 172.743 172.743 174.702 -1.959 RESID 115 (V): CA 61.879 61.879 61.678 0.201 RESID 115 (V): CB 33.370 33.370 34.595 -1.225 RESID 115 (V): H 8.049 8.049 8.850 -0.801 RESID 116 (V): N 124.810 124.810 119.584 5.226 RESID 116 (V): HA 4.390 4.390 4.388 0.002 RESID 116 (V): C 171.398 171.398 173.255 -1.857 RESID 116 (V): CA 59.689 59.689 59.445 0.244 RESID 116 (V): CB 33.203 33.203 31.926 1.277 RESID 116 (V): H 8.253 8.253 7.224 1.029 RESID 117 (P): HA 4.354 4.354 4.365 -0.011 RESID 117 (P): C 173.835 173.835 176.237 -2.402 RESID 117 (P): CA 62.992 62.992 62.676 0.316 RESID 117 (P): CB 32.213 32.213 32.739 -0.526 RESID 118 (R): N 121.257 121.257 114.700 6.557 RESID 118 (R): HA 4.225 4.225 3.897 0.328 RESID 118 (R): C 173.724 173.724 174.868 -1.144 RESID 118 (R): CA 56.202 56.202 56.437 -0.235 RESID 118 (R): CB 31.270 31.270 28.713 2.557 RESID 118 (R): H 8.287 8.287 8.279 0.008 RESID 119 (A): N 124.909 124.909 124.476 0.433 RESID 119 (A): HA 4.240 4.240 4.750 -0.510 RESID 119 (A): C 174.636 174.636 176.391 -1.755 RESID 119 (A): CA 52.548 52.548 51.670 0.878 RESID 119 (A): CB 19.435 19.435 18.733 0.702 RESID 119 (A): H 8.344 8.344 8.619 -0.275 RESID 120 (A): N 123.145 123.145 124.611 -1.466 RESID 120 (A): HA 4.237 4.237 4.630 -0.393 RESID 120 (A): C 174.814 174.814 176.495 -1.681 RESID 120 (A): CA 52.503 52.503 52.224 0.279 RESID 120 (A): CB 19.607 19.607 19.611 -0.004 RESID 120 (A): H 8.144 8.144 8.838 -0.694 RESID 121 (A): N 122.898 122.898 120.061 2.837 RESID 121 (A): HA 4.276 4.276 4.492 -0.216 RESID 121 (A): C 174.877 174.877 176.261 -1.384 RESID 121 (A): CA 52.526 52.526 52.629 -0.103 RESID 121 (A): CB 19.652 19.652 19.717 -0.065 RESID 121 (A): H 8.175 8.175 7.951 0.224 RESID 122 (K): N 120.199 120.199 118.016 2.183 RESID 122 (K): HA 4.288 4.288 4.678 -0.390 RESID 122 (K): C 174.079 174.079 176.337 -2.258 RESID 122 (K): CA 56.340 56.340 54.744 1.596 RESID 122 (K): CB 33.465 33.465 34.853 -1.388 RESID 122 (K): H 8.270 8.270 7.794 0.476 RESID 123 (E): N 121.574 121.574 117.527 4.047 RESID 123 (E): HA 4.149 4.149 4.300 -0.151 RESID 123 (E): C 174.001 174.001 176.726 -2.725 RESID 123 (E): CA 57.163 57.163 58.396 -1.233 RESID 123 (E): CB 30.195 30.195 29.418 0.777 RESID 123 (E): H 8.510 8.510 8.803 -0.293 RESID 124 (T): N 112.720 112.720 114.738 -2.018 RESID 124 (T): HA 4.237 4.237 4.349 -0.112 RESID 124 (T): C 171.486 171.486 174.080 -2.594 RESID 124 (T): CA 61.710 61.710 60.990 0.720 RESID 124 (T): CB 69.961 69.961 68.796 1.165 RESID 124 (T): H 7.874 7.874 7.774 0.100 RESID 125 (D): N 122.220 122.220 119.469 2.751 RESID 125 (D): HA 4.531 4.531 4.368 0.163 RESID 125 (D): C 173.272 173.272 174.631 -1.359 RESID 125 (D): CA 54.486 54.486 55.778 -1.292 RESID 125 (D): CB 41.310 41.310 40.056 1.254 RESID 125 (D): H 8.138 8.138 7.497 0.641 RESID 126 (F): N 120.262 120.262 116.088 4.174 RESID 126 (F): HA 4.494 4.494 4.827 -0.333 RESID 126 (F): C 173.581 173.581 175.366 -1.785 RESID 126 (F): CA 58.198 58.198 56.660 1.538 RESID 126 (F): CB 39.511 39.511 41.071 -1.560 RESID 126 (F): H 8.129 8.129 7.546 0.583 RESID 127 (G): N 110.244 110.244 109.928 0.316 RESID 127 (G): C 171.544 171.544 175.175 -3.631 RESID 127 (G): CA 45.653 45.653 45.632 0.021 RESID 127 (G): H 8.274 8.274 8.754 -0.480 RESID 128 (W): N 120.677 120.677 118.008 2.669 RESID 128 (W): HA 4.583 4.583 4.342 0.241 RESID 128 (W): C 173.767 173.767 174.656 -0.889 RESID 128 (W): CA 57.759 57.759 58.658 -0.899 RESID 128 (W): CB 29.746 29.746 28.711 1.035 RESID 128 (W): H 7.854 7.854 8.422 -0.568 RESID 129 (E): N 121.560 121.560 112.301 9.259 RESID 129 (E): HA 4.104 4.104 4.069 0.035 RESID 129 (E): C 173.635 173.635 175.914 -2.279 RESID 129 (E): CA 57.240 57.240 56.503 0.737 RESID 129 (E): CB 30.324 30.324 29.544 0.780 RESID 129 (E): H 8.399 8.399 7.340 1.059 RESID 130 (Q): N 120.507 120.507 117.257 3.250 RESID 130 (Q): HA 4.217 4.217 4.305 -0.088 RESID 130 (Q): C 173.104 173.104 174.969 -1.865 RESID 130 (Q): CA 56.195 56.195 56.587 -0.392 RESID 130 (Q): CB 29.658 29.658 30.564 -0.906 RESID 130 (Q): H 8.117 8.117 7.610 0.507 RESID 131 (I): N 121.917 121.917 115.299 6.618 RESID 131 (I): HA 4.127 4.127 4.486 -0.359 RESID 131 (I): C 173.479 173.479 174.381 -0.902 RESID 131 (I): CA 61.418 61.418 60.323 1.095 RESID 131 (I): CB 38.753 38.753 39.511 -0.758 RESID 131 (I): H 8.043 8.043 8.697 -0.654 RESID 132 (L): N 125.652 125.652 118.563 7.089 RESID 132 (L): HA 4.435 4.435 4.929 -0.494 RESID 132 (L): C 174.619 174.619 176.320 -1.701 RESID 132 (L): CA 55.161 55.161 54.823 0.338 RESID 132 (L): CB 42.404 42.404 45.136 -2.732 RESID 132 (L): H 8.266 8.266 8.096 0.170 RESID 133 (T): N 114.237 114.237 111.535 2.702 RESID 133 (T): HA 4.231 4.231 4.320 -0.089 RESID 133 (T): C 171.483 171.483 175.118 -3.635 RESID 133 (T): CA 61.850 61.850 63.246 -1.396 RESID 133 (T): CB 70.011 70.011 69.235 0.776 RESID 133 (T): H 8.031 8.031 8.655 -0.624 RESID 134 (D): N 122.360 122.360 121.448 0.912 RESID 134 (D): HA 4.616 4.616 4.434 0.182 RESID 134 (D): C 173.418 173.418 175.939 -2.521 RESID 134 (D): CA 54.601 54.601 55.437 -0.836 RESID 134 (D): CB 41.288 41.288 40.818 0.470 RESID 134 (D): H 8.288 8.288 7.941 0.347 RESID 135 (V): N 119.071 119.071 118.726 0.345 RESID 135 (V): HA 4.105 4.105 3.710 0.395 RESID 135 (V): C 173.372 173.372 175.585 -2.213 RESID 135 (V): CA 62.340 62.340 63.344 -1.004 RESID 135 (V): CB 33.053 33.053 31.056 1.997 RESID 135 (V): H 7.934 7.934 8.242 -0.308 RESID 136 (E): N 124.266 124.266 120.090 4.176 RESID 136 (E): HA 4.293 4.293 4.326 -0.033 RESID 136 (E): C 173.594 173.594 176.724 -3.130 RESID 136 (E): CA 56.651 56.651 57.176 -0.525 RESID 136 (E): CB 30.613 30.613 30.308 0.305 RESID 136 (E): H 8.385 8.385 8.258 0.127 RESID 137 (V): N 121.477 121.477 114.944 6.533 RESID 137 (V): HA 4.126 4.126 4.222 -0.096 RESID 137 (V): C 173.356 173.356 176.037 -2.681 RESID 137 (V): CA 62.187 62.187 62.748 -0.561 RESID 137 (V): CB 33.140 33.140 31.263 1.877 RESID 137 (V): H 8.139 8.139 7.965 0.174 RESID 138 (S): N 120.905 120.905 117.556 3.349 RESID 138 (S): HA 4.342 4.342 4.449 -0.107 RESID 138 (S): C 170.251 170.251 172.863 -2.612 RESID 138 (S): CA 56.286 56.286 56.330 -0.044 RESID 138 (S): CB 63.474 63.474 63.133 0.341 RESID 138 (S): H 8.429 8.429 7.542 0.887 RESID 139 (P): HA 4.410 4.410 4.375 0.035 RESID 139 (P): C 174.425 174.425 176.333 -1.908 RESID 139 (P): CA 63.588 63.588 62.779 0.809 RESID 139 (P): CB 32.235 32.235 31.480 0.755 RESID 140 (Q): N 120.148 120.148 122.747 -2.599 RESID 140 (Q): HA 4.269 4.269 4.579 -0.310 RESID 140 (Q): C 173.522 173.522 176.304 -2.782 RESID 140 (Q): CA 56.195 56.195 54.997 1.198 RESID 140 (Q): CB 29.695 29.695 30.240 -0.545 RESID 140 (Q): H 8.407 8.407 8.234 0.173 RESID 141 (E): N 121.906 121.906 116.067 5.839 RESID 141 (E): HA 4.255 4.255 3.950 0.305 RESID 141 (E): C 174.411 174.411 175.563 -1.152 RESID 141 (E): CA 57.066 57.066 57.128 -0.062 RESID 141 (E): CB 30.239 30.239 29.774 0.465 RESID 141 (E): H 8.372 8.372 8.341 0.031 RESID 142 (G): N 109.893 109.893 105.742 4.151 RESID 142 (G): C 171.415 171.415 173.869 -2.454 RESID 142 (G): CA 45.483 45.483 44.587 0.896 RESID 142 (G): H 8.439 8.439 8.339 0.100 RESID 143 (C): N 118.750 118.750 119.479 -0.729 RESID 143 (C): HA 4.523 4.523 4.738 -0.215 RESID 143 (C): C 172.064 172.064 175.609 -3.545 RESID 143 (C): CA 58.616 58.616 59.527 -0.911 RESID 143 (C): CB 28.303 28.303 29.171 -0.868 RESID 143 (C): H 8.129 8.129 8.347 -0.218 RESID 144 (I): N 123.351 123.351 116.634 6.717 RESID 144 (I): HA 4.242 4.242 4.280 -0.038 RESID 144 (I): C 173.736 173.736 175.163 -1.427 RESID 144 (I): CA 61.464 61.464 59.690 1.774 RESID 144 (I): CB 38.870 38.870 40.812 -1.942 RESID 144 (I): H 8.283 8.283 8.149 0.134 RESID 145 (T): N 119.093 119.093 115.204 3.889 RESID 145 (T): HA 4.311 4.311 4.151 0.160 RESID 145 (T): C 171.494 171.494 173.272 -1.778 RESID 145 (T): CA 62.220 62.220 62.967 -0.747 RESID 145 (T): CB 69.808 69.808 68.898 0.909 RESID 145 (T): H 8.223 8.223 8.292 -0.069 RESID 146 (K): N 124.629 124.629 125.256 -0.627 RESID 146 (K): HA 4.374 4.374 4.342 0.032 RESID 146 (K): C 173.611 173.611 176.263 -2.652 RESID 146 (K): CA 56.308 56.308 56.645 -0.337 RESID 146 (K): CB 33.454 33.454 33.627 -0.173 RESID 146 (K): H 8.297 8.297 8.396 -0.099 RESID 147 (I): N 122.693 122.693 118.637 4.056 RESID 147 (I): HA 4.176 4.176 4.164 0.012 RESID 147 (I): C 173.623 173.623 176.325 -2.702 RESID 147 (I): CA 61.363 61.363 60.429 0.934 RESID 147 (I): CB 38.938 38.938 37.698 1.240 RESID 147 (I): H 8.246 8.246 7.670 0.576 RESID 148 (S): N 119.456 119.456 115.954 3.502 RESID 148 (S): HA 4.436 4.436 4.282 0.154 RESID 148 (S): C 171.932 171.932 175.079 -3.147 RESID 148 (S): CA 58.526 58.526 59.322 -0.796 RESID 148 (S): CB 64.030 64.030 63.935 0.095 RESID 148 (S): H 8.302 8.302 8.494 -0.192 RESID 149 (E): N 123.074 123.074 123.988 -0.914 RESID 149 (E): HA 4.266 4.266 4.359 -0.093 RESID 149 (E): C 173.430 173.430 175.800 -2.370 RESID 149 (E): CA 56.990 56.990 56.063 0.927 RESID 149 (E): CB 30.644 30.644 30.366 0.278 RESID 149 (E): H 8.458 8.458 8.549 -0.091 RESID 150 (D): N 120.974 120.974 120.373 0.601 RESID 150 (D): HA 4.594 4.594 4.659 -0.065 RESID 150 (D): C 173.710 173.710 176.238 -2.528 RESID 150 (D): CA 54.358 54.358 54.315 0.043 RESID 150 (D): CB 41.292 41.292 41.360 -0.068 RESID 150 (D): H 8.335 8.335 8.478 -0.143 RESID 151 (L): N 123.113 123.113 119.714 3.399 RESID 151 (L): HA 4.282 4.282 4.360 -0.078 RESID 151 (L): C 175.545 175.545 176.623 -1.078 RESID 151 (L): CA 55.707 55.707 55.723 -0.016 RESID 151 (L): CB 42.160 42.160 42.440 -0.280 RESID 151 (L): H 8.232 8.232 8.015 0.217 RESID 152 (G): N 109.218 109.218 106.770 2.448 RESID 152 (G): C 171.965 171.965 174.192 -2.227 RESID 152 (G): CA 45.758 45.758 45.115 0.643 RESID 152 (G): H 8.459 8.459 8.517 -0.058 RESID 153 (S): N 115.453 115.453 115.656 -0.203 RESID 153 (S): HA 4.400 4.400 4.561 -0.161 RESID 153 (S): C 172.166 172.166 174.733 -2.567 RESID 153 (S): CA 58.773 58.773 58.898 -0.125 RESID 153 (S): CB 64.029 64.029 64.066 -0.037 RESID 153 (S): H 8.101 8.101 8.038 0.063 RESID 154 (E): N 122.670 122.670 118.107 4.563 RESID 154 (E): HA 4.238 4.238 4.440 -0.202 RESID 154 (E): C 173.872 173.872 175.203 -1.331 RESID 154 (E): CA 57.202 57.202 55.604 1.598 RESID 154 (E): CB 30.209 30.209 31.588 -1.379 RESID 154 (E): H 8.544 8.544 8.243 0.301 RESID 155 (K): N 121.098 121.098 121.242 -0.144 RESID 155 (K): HA 4.217 4.217 4.217 -0.000 RESID 155 (K): C 173.533 173.533 175.197 -1.664 RESID 155 (K): CA 56.645 56.645 55.974 0.671 RESID 155 (K): CB 33.184 33.184 29.999 3.185 RESID 155 (K): H 8.129 8.129 8.389 -0.260 RESID 156 (F): N 120.374 120.374 120.932 -0.558 RESID 156 (F): HA 4.639 4.639 4.533 0.106 RESID 156 (F): C 172.778 172.778 176.010 -3.232 RESID 156 (F): CA 57.750 57.750 57.384 0.366 RESID 156 (F): CB 39.923 39.923 41.108 -1.185 RESID 156 (F): H 8.115 8.115 8.210 -0.095 RESID 157 (C): N 121.137 121.137 124.852 -3.715 RESID 157 (C): HA 4.517 4.517 4.770 -0.253 RESID 157 (C): C 171.695 171.695 175.025 -3.330 RESID 157 (C): CA 58.322 58.322 57.551 0.770 RESID 157 (C): CB 28.452 28.452 25.769 2.683 RESID 157 (C): H 8.217 8.217 8.681 -0.464 RESID 158 (V): N 122.426 122.426 126.234 -3.808 RESID 158 (V): HA 4.066 4.066 4.000 0.066 RESID 158 (V): C 173.053 173.053 176.381 -3.328 RESID 158 (V): CA 62.512 62.512 64.061 -1.548 RESID 158 (V): CB 33.068 33.068 32.222 0.846 RESID 158 (V): H 8.245 8.245 8.883 -0.638 RESID 159 (D): N 123.630 123.630 117.822 5.808 RESID 159 (D): HA 4.585 4.585 4.705 -0.120 RESID 159 (D): C 173.728 173.728 175.597 -1.869 RESID 159 (D): CA 54.344 54.344 54.267 0.077 RESID 159 (D): CB 41.618 41.618 42.539 -0.921 RESID 159 (D): H 8.302 8.302 8.925 -0.623 RESID 160 (A): N 125.219 125.219 119.496 5.723 RESID 160 (A): HA 4.213 4.213 4.616 -0.403 RESID 160 (A): C 175.395 175.395 178.240 -2.845 RESID 160 (A): CA 53.357 53.357 53.175 0.182 RESID 160 (A): CB 19.170 19.170 20.366 -1.196 RESID 160 (A): H 8.337 8.337 7.951 0.386 RESID 161 (N): N 116.445 116.445 118.605 -2.160 RESID 161 (N): HA 4.653 4.653 4.938 -0.285 RESID 161 (N): C 173.038 173.038 176.381 -3.343 RESID 161 (N): CA 53.804 53.804 53.602 0.202 RESID 161 (N): CB 38.993 38.993 39.077 -0.083 RESID 161 (N): H 8.413 8.413 8.662 -0.249 RESID 162 (Q): N 119.852 119.852 117.481 2.371 RESID 162 (Q): HA 4.283 4.283 4.120 0.163 RESID 162 (Q): C 173.449 173.449 174.822 -1.373 RESID 162 (Q): CA 56.338 56.338 57.899 -1.561 RESID 162 (Q): CB 29.469 29.469 29.216 0.253 RESID 162 (Q): H 8.093 8.093 7.803 0.290 RESID 163 (A): N 124.311 124.311 119.433 4.878 RESID 163 (A): HA 4.294 4.294 5.166 -0.872 RESID 163 (A): C 175.716 175.716 176.851 -1.135 RESID 163 (A): CA 53.327 53.327 51.625 1.702 RESID 163 (A): CB 19.322 19.322 21.611 -2.289 RESID 163 (A): H 8.287 8.287 7.372 0.915 RESID 164 (G): N 107.761 107.761 109.467 -1.706 RESID 164 (G): C 171.927 171.927 174.135 -2.208 RESID 164 (G): CA 45.689 45.689 44.279 1.409 RESID 164 (G): H 8.357 8.357 8.614 -0.257 RESID 165 (A): N 123.681 123.681 125.535 -1.854 RESID 165 (A): HA 4.290 4.290 4.237 0.053 RESID 165 (A): C 175.624 175.624 179.058 -3.434 RESID 165 (A): CA 53.518 53.518 54.208 -0.690 RESID 165 (A): CB 19.295 19.295 19.032 0.263 RESID 165 (A): H 8.203 8.203 8.355 -0.152 RESID 166 (G): N 106.409 106.409 105.359 1.050 RESID 166 (G): C 172.334 172.334 175.750 -3.416 RESID 166 (G): CA 45.586 45.586 46.206 -0.620 RESID 166 (G): H 8.459 8.459 8.573 -0.114 RESID 167 (S): N 116.445 116.445 118.172 -1.727 RESID 167 (S): HA 4.280 4.280 4.191 0.089 RESID 167 (S): C 172.937 172.937 175.749 -2.812 RESID 167 (S): CA 60.394 60.394 61.459 -1.065 RESID 167 (S): CB 63.792 63.792 63.205 0.587 RESID 167 (S): H 8.067 8.067 7.917 0.150 RESID 168 (W): N 121.206 121.206 119.144 2.062 RESID 168 (W): HA 4.290 4.290 4.490 -0.200 RESID 168 (W): C 173.360 173.360 177.863 -4.503 RESID 168 (W): CA 58.193 58.193 58.410 -0.217 RESID 168 (W): CB 27.867 27.867 28.514 -0.647 RESID 168 (W): H 8.188 8.188 8.619 -0.431 RESID 169 (L): N 119.610 119.610 121.664 -2.054 RESID 169 (L): HA 3.184 3.184 3.341 -0.157 RESID 169 (L): C 176.140 176.140 178.612 -2.472 RESID 169 (L): CA 57.390 57.390 56.666 0.724 RESID 169 (L): CB 41.436 41.436 40.373 1.063 RESID 169 (L): H 6.611 6.611 6.873 -0.263 RESID 170 (K): N 116.702 116.702 116.593 0.109 RESID 170 (K): HA 3.988 3.988 3.947 0.041 RESID 170 (K): C 173.714 173.714 176.434 -2.720 RESID 170 (K): CA 57.649 57.649 57.416 0.232 RESID 170 (K): CB 31.578 31.578 30.973 0.605 RESID 170 (K): H 7.538 7.538 8.312 -0.774 RESID 171 (Y): N 118.331 118.331 116.277 2.054 RESID 171 (Y): HA 4.151 4.151 4.516 -0.365 RESID 171 (Y): C 171.181 171.181 175.190 -4.009 RESID 171 (Y): CA 59.410 59.410 58.917 0.493 RESID 171 (Y): CB 38.753 38.753 40.200 -1.447 RESID 171 (Y): H 7.541 7.541 7.275 0.266 RESID 172 (I): N 117.899 117.899 120.927 -3.028 RESID 172 (I): HA 3.853 3.853 4.183 -0.330 RESID 172 (I): C 174.361 174.361 175.002 -0.641 RESID 172 (I): CA 63.362 63.362 61.921 1.441 RESID 172 (I): CB 37.455 37.455 36.554 0.901 RESID 172 (I): H 6.845 6.845 7.391 -0.546 RESID 173 (R): N 130.233 130.233 127.312 2.921 RESID 173 (R): HA 4.298 4.298 4.733 -0.435 RESID 173 (R): H 9.231 9.231 7.677 1.554 RESID 174 (V): N 118.466 118.466 120.361 -1.895 RESID 174 (V): HA 4.353 4.353 3.928 0.425 RESID 174 (V): C 173.392 173.392 175.748 -2.356 RESID 174 (V): CA 60.996 60.996 62.632 -1.636 RESID 174 (V): CB 32.766 32.766 32.301 0.465 RESID 174 (V): H 7.786 7.786 8.236 -0.450 RESID 175 (A): N 127.025 127.025 127.220 -0.195 RESID 175 (A): HA 4.157 4.157 4.196 -0.039 RESID 175 (A): C 174.953 174.953 177.145 -2.192 RESID 175 (A): CA 51.798 51.798 52.546 -0.748 RESID 175 (A): CB 20.074 20.074 19.282 0.792 RESID 175 (A): H 8.472 8.472 8.401 0.071 RESID 176 (C): N 119.623 119.623 120.080 -0.457 RESID 176 (C): HA 4.415 4.415 4.381 0.034 RESID 176 (C): C 172.459 172.459 174.812 -2.353 RESID 176 (C): CA 60.590 60.590 59.345 1.245 RESID 176 (C): CB 28.088 28.088 26.674 1.414 RESID 176 (C): H 9.365 9.365 8.708 0.657 RESID 177 (S): N 113.602 113.602 114.134 -0.532 RESID 177 (S): HA 4.589 4.589 4.629 -0.040 RESID 177 (S): C 171.947 171.947 174.097 -2.150 RESID 177 (S): CA 56.587 56.587 56.351 0.236 RESID 177 (S): CB 65.483 65.483 64.998 0.485 RESID 177 (S): H 8.067 8.067 7.595 0.472 RESID 178 (C): HA 3.963 3.963 4.561 -0.598 RESID 178 (C): CA 60.671 60.671 58.049 2.622 RESID 178 (C): CB 27.058 27.058 29.073 -2.015 RESID 178 (C): H 8.728 8.728 8.736 -0.008 RESID 179 (D): N 120.127 120.127 121.199 -1.072 RESID 179 (D): HA 4.386 4.386 4.581 -0.195 RESID 179 (D): CA 56.665 56.665 56.355 0.310 RESID 179 (D): CB 40.846 40.846 41.351 -0.505 RESID 179 (D): H 8.083 8.083 7.768 0.315 RESID 180 (D): N 115.812 115.812 117.282 -1.470 RESID 180 (D): HA 4.592 4.592 4.658 -0.066 RESID 180 (D): C 172.912 172.912 175.307 -2.395 RESID 180 (D): CA 53.916 53.916 54.599 -0.683 RESID 180 (D): CB 41.785 41.785 41.458 0.327 RESID 180 (D): H 7.563 7.563 7.664 -0.101 RESID 181 (Q): N 118.433 118.433 119.566 -1.133 RESID 181 (Q): HA 3.784 3.784 4.170 -0.386 RESID 181 (Q): C 172.582 172.582 174.711 -2.129 RESID 181 (Q): CA 56.333 56.333 56.963 -0.630 RESID 181 (Q): CB 28.935 28.935 28.547 0.388 RESID 181 (Q): H 7.008 7.008 7.982 -0.974 RESID 182 (N): N 118.522 118.522 121.397 -2.875 RESID 182 (N): HA 4.615 4.615 4.853 -0.238 RESID 182 (N): CA 53.392 53.392 52.422 0.970 RESID 182 (N): CB 39.505 39.505 39.548 -0.043 RESID 182 (N): H 8.833 8.833 8.282 0.551 RESID 183 (L): N 119.730 119.730 120.970 -1.240 RESID 183 (L): HA 5.054 5.054 4.674 0.380 RESID 183 (L): CA 53.692 53.692 54.859 -1.167 RESID 183 (L): CB 47.653 47.653 44.843 2.810 RESID 183 (L): H 8.068 8.068 7.803 0.265 RESID 184 (T): N 115.683 115.683 115.266 0.417 RESID 184 (T): HA 4.431 4.431 4.830 -0.399 RESID 184 (T): C 170.257 170.257 172.404 -2.147 RESID 184 (T): CA 59.674 59.674 61.090 -1.416 RESID 184 (T): CB 71.541 71.541 71.358 0.183 RESID 184 (T): H 9.113 9.113 8.398 0.715 RESID 185 (M): N 123.282 123.282 125.265 -1.983 RESID 185 (M): HA 5.156 5.156 4.687 0.469 RESID 185 (M): C 172.619 172.619 174.426 -1.807 RESID 185 (M): CA 55.632 55.632 54.066 1.566 RESID 185 (M): CB 35.096 35.096 35.388 -0.292 RESID 185 (M): H 8.449 8.449 8.541 -0.092 RESID 186 (C): N 120.292 120.292 120.021 0.271 RESID 186 (C): HA 4.925 4.925 4.947 -0.022 RESID 186 (C): C 168.950 168.950 172.896 -3.946 RESID 186 (C): CA 56.433 56.433 56.123 0.310 RESID 186 (C): CB 31.289 31.289 31.239 0.050 RESID 186 (C): H 9.194 9.194 8.384 0.810 RESID 187 (Q): N 122.693 122.693 121.777 0.916 RESID 187 (Q): HA 5.298 5.298 5.145 0.153 RESID 187 (Q): C 172.800 172.800 174.538 -1.738 RESID 187 (Q): CA 54.869 54.869 54.616 0.253 RESID 187 (Q): CB 31.012 31.012 32.166 -1.154 RESID 187 (Q): H 8.701 8.701 8.496 0.205 RESID 188 (I): N 126.644 126.644 126.339 0.305 RESID 188 (I): HA 4.259 4.259 4.470 -0.211 RESID 188 (I): C 173.465 173.465 175.730 -2.265 RESID 188 (I): CA 61.016 61.016 60.826 0.190 RESID 188 (I): CB 40.103 40.103 39.940 0.163 RESID 188 (I): H 9.013 9.013 9.419 -0.406 RESID 189 (S): N 124.370 124.370 123.473 0.897 RESID 189 (S): HA 3.955 3.955 4.098 -0.143 RESID 189 (S): CA 59.616 59.616 59.062 0.554 RESID 189 (S): CB 61.866 61.866 62.513 -0.647 RESID 189 (S): H 9.346 9.346 9.320 0.026 RESID 190 (E): N 115.111 115.111 111.051 4.060 RESID 190 (E): HA 3.982 3.982 3.855 0.127 RESID 190 (E): C 172.624 172.624 175.366 -2.742 RESID 190 (E): CA 57.580 57.580 57.851 -0.271 RESID 190 (E): CB 28.437 28.437 28.891 -0.454 RESID 190 (E): H 8.668 8.668 8.724 -0.056 RESID 191 (Q): N 118.304 118.304 118.858 -0.554 RESID 191 (Q): HA 4.642 4.642 4.506 0.136 RESID 191 (Q): C 171.399 171.399 174.555 -3.156 RESID 191 (Q): CA 54.788 54.788 54.664 0.124 RESID 191 (Q): CB 32.559 32.559 30.805 1.754 RESID 191 (Q): H 7.982 7.982 7.720 0.262 RESID 192 (I): N 121.711 121.711 126.538 -4.827 RESID 192 (I): HA 4.690 4.690 4.161 0.529 RESID 192 (I): C 172.023 172.023 175.255 -3.232 RESID 192 (I): CA 59.866 59.866 60.556 -0.690 RESID 192 (I): CB 38.634 38.634 37.410 1.224 RESID 192 (I): H 8.600 8.600 8.695 -0.095 RESID 193 (Y): N 123.373 123.373 126.505 -3.132 RESID 193 (Y): HA 4.842 4.842 5.350 -0.508 RESID 193 (Y): C 172.382 172.382 176.125 -3.743 RESID 193 (Y): CA 56.652 56.652 56.054 0.598 RESID 193 (Y): CB 42.325 42.325 42.422 -0.097 RESID 193 (Y): H 8.824 8.824 8.946 -0.122 RESID 194 (Y): N 117.887 117.887 124.568 -6.681 RESID 194 (Y): HA 5.531 5.531 4.980 0.551 RESID 194 (Y): C 172.598 172.598 175.242 -2.644 RESID 194 (Y): CA 55.513 55.513 56.381 -0.868 RESID 194 (Y): CB 40.378 40.378 38.824 1.554 RESID 194 (Y): H 9.007 9.007 9.705 -0.698 RESID 195 (K): N 123.103 123.103 125.024 -1.921 RESID 195 (K): HA 5.191 5.191 5.399 -0.208 RESID 195 (K): C 172.668 172.668 175.120 -2.452 RESID 195 (K): CA 54.606 54.606 54.122 0.484 RESID 195 (K): CB 36.390 36.390 36.029 0.361 RESID 195 (K): H 9.183 9.183 8.029 1.154 RESID 196 (V): N 127.455 127.455 123.353 4.102 RESID 196 (V): HA 4.463 4.463 4.342 0.121 RESID 196 (V): C 176.096 176.096 176.909 -0.813 RESID 196 (V): CA 63.280 63.280 60.993 2.287 RESID 196 (V): CB 32.058 32.058 33.251 -1.193 RESID 196 (V): H 9.069 9.069 8.394 0.675 RESID 197 (I): N 122.707 122.707 121.535 1.172 RESID 197 (I): HA 4.559 4.559 4.213 0.346 RESID 197 (I): C 172.052 172.052 175.496 -3.444 RESID 197 (I): CA 61.542 61.542 62.531 -0.989 RESID 197 (I): CB 39.597 39.597 38.194 1.403 RESID 197 (I): H 8.640 8.640 8.656 -0.016 RESID 198 (K): N 121.505 121.505 118.144 3.361 RESID 198 (K): HA 4.540 4.540 4.518 0.022 RESID 198 (K): C 169.146 169.146 174.496 -5.350 RESID 198 (K): CA 54.808 54.808 53.887 0.921 RESID 198 (K): CB 35.295 35.295 34.144 1.151 RESID 198 (K): H 7.667 7.667 7.416 0.251 RESID 199 (D): N 118.530 118.530 120.596 -2.066 RESID 199 (D): HA 4.624 4.624 4.463 0.161 RESID 199 (D): C 173.737 173.737 175.927 -2.190 RESID 199 (D): CA 55.834 55.834 55.165 0.669 RESID 199 (D): CB 40.823 40.823 41.080 -0.257 RESID 199 (D): H 8.183 8.183 8.422 -0.239 RESID 200 (I): N 124.517 124.517 125.409 -0.892 RESID 200 (I): HA 4.196 4.196 4.490 -0.294 RESID 200 (I): C 172.934 172.934 174.194 -1.260 RESID 200 (I): CA 61.457 61.457 59.875 1.582 RESID 200 (I): CB 41.101 41.101 41.045 0.056 RESID 200 (I): H 8.867 8.867 7.905 0.962 RESID 201 (E): N 126.092 126.092 128.167 -2.075 RESID 201 (E): HA 4.531 4.531 4.638 -0.107 RESID 201 (E): C 170.707 170.707 175.127 -4.420 RESID 201 (E): CA 53.819 53.819 53.524 0.295 RESID 201 (E): CB 29.076 29.076 29.115 -0.039 RESID 201 (E): H 8.614 8.614 8.725 -0.111 RESID 202 (P): HA 3.721 3.721 4.207 -0.486 RESID 202 (P): C 175.467 175.467 177.250 -1.783 RESID 202 (P): CA 63.251 63.251 64.091 -0.840 RESID 202 (P): CB 30.901 30.901 32.060 -1.159 RESID 203 (G): N 110.177 110.177 108.644 1.533 RESID 203 (G): C 171.585 171.585 172.975 -1.390 RESID 203 (G): CA 45.220 45.220 45.223 -0.003 RESID 203 (G): H 8.901 8.901 8.246 0.655 RESID 204 (E): N 119.732 119.732 120.564 -0.832 RESID 204 (E): HA 4.855 4.855 4.890 -0.035 RESID 204 (E): C 172.035 172.035 174.389 -2.354 RESID 204 (E): CA 55.747 55.747 54.382 1.365 RESID 204 (E): CB 31.856 31.856 32.474 -0.618 RESID 204 (E): H 7.792 7.792 7.598 0.194 RESID 205 (E): N 124.742 124.742 126.050 -1.308 RESID 205 (E): HA 3.550 3.550 4.765 -1.215 RESID 205 (E): C 173.941 173.941 174.715 -0.774 RESID 205 (E): CA 56.032 56.032 55.076 0.956 RESID 205 (E): CB 28.944 28.944 31.252 -2.308 RESID 205 (E): H 7.828 7.828 8.885 -1.057 RESID 206 (L): N 130.316 130.316 126.886 3.430 RESID 206 (L): HA 4.338 4.338 4.699 -0.361 RESID 206 (L): C 171.987 171.987 174.644 -2.657 RESID 206 (L): CA 56.335 56.335 53.338 2.997 RESID 206 (L): CB 41.774 41.774 43.173 -1.399 RESID 206 (L): H 8.901 8.901 8.524 0.377 RESID 207 (L): N 124.376 124.376 124.661 -0.285 RESID 207 (L): HA 5.718 5.718 4.776 0.942 RESID 207 (L): CA 53.666 53.666 53.245 0.421 RESID 207 (L): CB 48.044 48.044 42.879 5.165 RESID 207 (L): H 9.386 9.386 8.442 0.944 RESID 208 (V): N 122.377 122.377 119.878 2.499 RESID 208 (V): HA 4.922 4.922 4.278 0.644 RESID 208 (V): C 173.067 173.067 173.742 -0.675 RESID 208 (V): CA 58.885 58.885 59.790 -0.905 RESID 208 (V): CB 35.485 35.485 35.095 0.390 RESID 208 (V): H 8.586 8.586 8.269 0.317 RESID 209 (H): N 121.738 121.738 122.510 -0.772 RESID 209 (H): HA 4.669 4.669 4.813 -0.144 RESID 209 (H): CA 57.335 57.335 54.971 2.364 RESID 209 (H): CB 33.049 33.049 28.223 4.826 RESID 209 (H): H 7.493 7.493 8.571 -1.078 RESID 210 (V): N 122.649 122.649 124.173 -1.524 RESID 210 (V): HA 4.126 4.126 4.203 -0.077 RESID 210 (V): CA 61.717 61.717 60.568 1.149 RESID 210 (V): CB 33.667 33.667 35.239 -1.572 RESID 210 (V): H 7.818 7.818 7.917 -0.099 RESID 211 (K): N 125.347 125.347 123.790 1.557 RESID 211 (K): HA 4.203 4.203 3.781 0.422 RESID 211 (K): C 173.651 173.651 177.118 -3.467 RESID 211 (K): CA 56.847 56.847 59.312 -2.465 RESID 211 (K): CB 33.181 33.181 31.166 2.015 RESID 211 (K): H 8.472 8.472 8.757 -0.285 RESID 212 (E): N 122.227 122.227 119.935 2.292 RESID 212 (E): HA 4.219 4.219 4.255 -0.036 RESID 212 (E): C 174.153 174.153 176.494 -2.341 RESID 212 (E): CA 57.040 57.040 56.844 0.196 RESID 212 (E): CB 30.321 30.321 30.662 -0.341 RESID 212 (E): H 8.540 8.540 8.215 0.325 RESID 213 (G): N 109.660 109.660 106.229 3.431 RESID 213 (G): C 170.776 170.776 172.525 -1.749 RESID 213 (G): CA 45.483 45.483 45.287 0.196 RESID 213 (G): H 8.331 8.331 7.947 0.384 RESID 214 (V): N 118.747 118.747 121.606 -2.859 RESID 214 (V): HA 4.034 4.034 4.393 -0.359 RESID 214 (V): C 172.551 172.551 174.414 -1.863 RESID 214 (V): CA 62.180 62.180 62.498 -0.318 RESID 214 (V): CB 33.058 33.058 32.820 0.238 RESID 214 (V): H 7.622 7.622 8.174 -0.551 RESID 215 (Y): N 124.188 124.188 117.601 6.587 RESID 215 (Y): HA 4.841 4.841 4.647 0.194 RESID 215 (Y): C 171.523 171.523 173.398 -1.875 RESID 215 (Y): CA 55.538 55.538 58.768 -3.230 RESID 215 (Y): CB 38.556 38.556 38.005 0.551 RESID 215 (Y): H 8.234 8.234 8.396 -0.162 RESID 216 (P): HA 4.396 4.396 4.411 -0.015 RESID 216 (P): C 173.693 173.693 176.928 -3.235 RESID 216 (P): CA 63.337 63.337 62.441 0.896 RESID 216 (P): CB 32.156 32.156 32.221 -0.065 RESID 217 (L): N 121.790 121.790 120.233 1.557 RESID 217 (L): HA 4.269 4.269 4.251 0.018 RESID 217 (L): C 175.250 175.250 176.566 -1.316 RESID 217 (L): CA 55.794 55.794 55.763 0.031 RESID 217 (L): CB 42.285 42.285 40.164 2.120 RESID 217 (L): H 8.181 8.181 8.304 -0.123 RESID 218 (G): N 109.749 109.749 107.014 2.735 RESID 218 (G): C 171.426 171.426 173.862 -2.436 RESID 218 (G): CA 45.467 45.467 46.014 -0.547 RESID 218 (G): H 8.430 8.430 8.214 0.216 RESID 219 (T): N 113.890 113.890 114.667 -0.777 RESID 219 (T): HA 4.129 4.129 4.412 -0.283 RESID 219 (T): C 171.502 171.502 173.114 -1.612 RESID 219 (T): CA 61.997 61.997 61.603 0.394 RESID 219 (T): CB 70.147 70.147 68.864 1.283 RESID 219 (T): H 7.926 7.926 7.428 0.498 RESID 220 (V): N 124.217 124.217 123.800 0.417 RESID 220 (V): HA 4.345 4.345 4.132 0.213 RESID 220 (V): C 171.356 171.356 175.090 -3.734 RESID 220 (V): CA 59.847 59.847 60.230 -0.383 RESID 220 (V): CB 32.863 32.863 31.385 1.478 RESID 220 (V): H 8.189 8.189 7.899 0.290 RESID 221 (P): HA 4.529 4.529 4.292 0.237 RESID 221 (P): CA 61.629 61.629 65.284 -3.655 RESID 221 (P): CB 31.107 31.107 30.516 0.591 RESID 222 (P): HA 4.401 4.401 4.267 0.134 RESID 222 (P): C 174.879 174.879 177.751 -2.872 RESID 222 (P): CA 63.236 63.236 63.679 -0.443 RESID 222 (P): CB 32.283 32.283 32.017 0.266 RESID 223 (G): N 108.858 108.858 107.521 1.337 RESID 223 (G): C 171.515 171.515 174.299 -2.784 RESID 223 (G): CA 45.372 45.372 45.553 -0.181 RESID 223 (G): H 8.399 8.399 7.860 0.539 RESID 224 (L): N 121.511 121.511 122.871 -1.360 RESID 224 (L): HA 4.355 4.355 4.611 -0.256 RESID 224 (L): C 174.390 174.390 177.038 -2.648 RESID 224 (L): CA 55.296 55.296 56.293 -0.997 RESID 224 (L): CB 42.614 42.614 42.985 -0.371 RESID 224 (L): H 8.077 8.077 8.090 -0.013 RESID 225 (D): N 121.091 121.091 116.597 4.494 RESID 225 (D): HA 4.604 4.604 4.576 0.028 RESID 225 (D): C 172.452 172.452 175.956 -3.504 RESID 225 (D): CA 54.462 54.462 53.815 0.647 RESID 225 (D): CB 41.353 41.353 41.718 -0.365 RESID 225 (D): H 8.411 8.411 8.295 0.116 N HA C CA CB H RESID 53 (G): 2.823 ----- -2.710 0.184 ----- 0.270 RESID 54 (F): 4.238 -0.325 -1.523 1.903 -0.058 0.754 RESID 55 (P): ----- -0.174 -2.226 0.768 0.205 ----- RESID 56 (T): -3.516 0.064 -3.261 -2.357 1.490 0.031 RESID 57 (S): -1.016 -0.171 -1.609 1.456 1.623 0.226 RESID 58 (E): -2.580 -0.003 -2.896 -0.451 0.824 0.241 RESID 59 (D): -3.516 -0.127 -2.626 1.086 0.072 -0.555 RESID 60 (F): -1.842 -0.034 -2.101 -0.491 0.922 0.020 RESID 61 (T): -3.972 -0.100 -2.309 0.320 1.006 0.087 RESID 62 (P): ----- -0.089 -2.127 0.499 -0.051 ----- RESID 63 (K): 3.587 -0.140 -2.330 -0.111 0.861 0.256 RESID 64 (E): 2.443 -0.122 -1.895 0.966 0.962 0.449 RESID 65 (G): 0.795 ----- -2.982 0.621 ----- 0.606 RESID 66 (S): -3.484 -0.156 -2.913 0.717 -0.320 -0.124 RESID 67 (P): ----- 0.160 -1.619 -0.324 0.126 ----- RESID 68 (Y): 6.890 -0.618 -4.729 1.873 -2.428 0.606 RESID 69 (E): 6.799 0.647 -3.239 -2.699 1.824 -1.164 RESID 70 (A): 6.352 0.611 -3.316 -1.155 0.590 0.231 RESID 71 (P): ----- 0.244 -3.273 -1.923 0.088 ----- RESID 72 (V): 4.574 -0.069 -2.782 -0.870 0.641 0.029 RESID 73 (Y): 8.318 -0.038 -2.446 1.622 0.007 0.704 RESID 74 (I): 4.963 0.250 -4.167 -1.459 0.831 -0.392 RESID 75 (P): ----- -0.221 -2.119 -0.770 0.623 ----- RESID 76 (E): 0.376 -0.241 -1.614 1.360 -0.061 1.020 RESID 77 (D): 2.119 -0.138 -2.557 0.673 -0.093 0.086 RESID 78 (I): 3.624 -0.058 -2.667 -0.579 0.960 0.158 RESID 79 (P): ----- -0.203 -2.365 0.167 -0.828 ----- RESID 80 (I): 5.532 -0.347 -2.858 0.634 1.943 -0.005 RESID 81 (P): ----- -0.236 -4.775 1.032 -0.019 ----- RESID 82 (A): -5.002 0.257 -3.331 -0.556 0.325 -0.441 RESID 83 (D): -4.152 -0.058 -4.986 -2.768 -0.221 -0.283 RESID 84 (F): 2.256 0.697 -4.485 -0.378 3.681 0.807 RESID 85 (E): -7.908 0.077 -2.743 0.075 0.492 0.474 RESID 86 (L): -3.870 1.038 -1.126 -0.730 -0.958 -0.065 RESID 87 (R): -4.230 -0.092 -1.516 0.546 0.597 0.311 RESID 88 (E): 1.393 -0.440 -2.617 1.413 0.565 0.194 RESID 89 (S): 1.498 -0.941 ----- -2.334 -0.329 0.358 RESID 90 (S): ----- ----- -2.379 1.908 0.208 0.210 RESID 91 (I): 8.746 ----- ----- -2.369 -1.534 0.581 RESID 92 (P): ----- 0.040 -2.036 0.341 -0.184 ----- RESID 93 (G): 0.636 ----- -1.753 0.877 ----- 0.282 RESID 94 (A): -2.069 -0.530 -2.529 1.674 -1.251 0.051 RESID 95 (G): -1.827 ----- -2.501 -1.211 ----- -0.108 RESID 96 (L): 4.383 -0.673 -2.105 1.678 1.289 1.304 RESID 97 (G): 4.428 ----- -3.519 -1.451 ----- 0.739 RESID 98 (V): 5.080 -0.283 -3.403 2.562 -0.689 0.785 RESID 99 (W): 1.836 -0.210 -2.500 -0.144 1.577 0.155 RESID 100 (A): -3.871 0.307 0.603 0.757 0.412 0.097 RESID 101 (K): -1.566 0.094 -3.569 0.218 -0.694 -0.085 RESID 102 (R): -0.684 0.039 -4.531 -0.093 -0.083 0.454 RESID 103 (K): -2.643 0.144 -1.203 0.539 0.894 -0.207 RESID 104 (M): 0.501 -0.255 -3.544 -1.351 0.800 1.019 RESID 105 (E): 4.731 -0.369 -1.560 0.566 -1.363 -0.480 RESID 106 (A): -2.044 -0.527 -2.444 0.760 -0.950 -0.130 RESID 107 (G): -0.976 ----- -1.620 -0.008 ----- 0.083 RESID 108 (E): 1.765 -0.233 -2.870 3.461 -0.388 0.357 RESID 109 (R): 0.014 0.073 -2.953 0.101 1.038 0.172 RESID 110 (L): -0.200 0.328 -2.682 0.575 2.041 0.216 RESID 111 (G): 0.730 ----- -2.885 -1.215 ----- 0.660 RESID 112 (P): ----- -0.775 ----- 0.680 2.376 ----- RESID 113 (C): -0.289 0.352 -2.536 -1.557 0.388 0.674 RESID 114 (V): 11.849 -0.315 ----- 2.006 -2.231 1.064 RESID 115 (V): 1.939 -0.182 -1.959 0.201 -1.225 -0.801 RESID 116 (V): 5.226 0.002 -1.857 0.244 1.277 1.029 RESID 117 (P): ----- -0.011 -2.402 0.316 -0.526 ----- RESID 118 (R): 6.557 0.328 -1.144 -0.235 2.557 0.008 RESID 119 (A): 0.433 -0.510 -1.755 0.878 0.702 -0.275 RESID 120 (A): -1.466 -0.393 -1.681 0.279 -0.004 -0.694 RESID 121 (A): 2.837 -0.216 -1.384 -0.103 -0.065 0.224 RESID 122 (K): 2.183 -0.390 -2.258 1.596 -1.388 0.476 RESID 123 (E): 4.047 -0.151 -2.725 -1.233 0.777 -0.293 RESID 124 (T): -2.018 -0.112 -2.594 0.720 1.165 0.100 RESID 125 (D): 2.751 0.163 -1.359 -1.292 1.254 0.641 RESID 126 (F): 4.174 -0.333 -1.785 1.538 -1.560 0.583 RESID 127 (G): 0.316 ----- -3.631 0.021 ----- -0.480 RESID 128 (W): 2.669 0.241 -0.889 -0.899 1.035 -0.568 RESID 129 (E): 9.259 0.035 -2.279 0.737 0.780 1.059 RESID 130 (Q): 3.250 -0.088 -1.865 -0.392 -0.906 0.507 RESID 131 (I): 6.618 -0.359 -0.902 1.095 -0.758 -0.654 RESID 132 (L): 7.089 -0.494 -1.701 0.338 -2.732 0.170 RESID 133 (T): 2.702 -0.089 -3.635 -1.396 0.776 -0.624 RESID 134 (D): 0.912 0.182 -2.521 -0.836 0.470 0.347 RESID 135 (V): 0.345 0.395 -2.213 -1.004 1.997 -0.308 RESID 136 (E): 4.176 -0.033 -3.130 -0.525 0.305 0.127 RESID 137 (V): 6.533 -0.096 -2.681 -0.561 1.877 0.174 RESID 138 (S): 3.349 -0.107 -2.612 -0.044 0.341 0.887 RESID 139 (P): ----- 0.035 -1.908 0.809 0.755 ----- RESID 140 (Q): -2.599 -0.310 -2.782 1.198 -0.545 0.173 RESID 141 (E): 5.839 0.305 -1.152 -0.062 0.465 0.031 RESID 142 (G): 4.151 ----- -2.454 0.896 ----- 0.100 RESID 143 (C): -0.729 -0.215 -3.545 -0.911 -0.868 -0.218 RESID 144 (I): 6.717 -0.038 -1.427 1.774 -1.942 0.134 RESID 145 (T): 3.889 0.160 -1.778 -0.747 0.909 -0.069 RESID 146 (K): -0.627 0.032 -2.652 -0.337 -0.173 -0.099 RESID 147 (I): 4.056 0.012 -2.702 0.934 1.240 0.576 RESID 148 (S): 3.502 0.154 -3.147 -0.796 0.095 -0.192 RESID 149 (E): -0.914 -0.093 -2.370 0.927 0.278 -0.091 RESID 150 (D): 0.601 -0.065 -2.528 0.043 -0.068 -0.143 RESID 151 (L): 3.399 -0.078 -1.078 -0.016 -0.280 0.217 RESID 152 (G): 2.448 ----- -2.227 0.643 ----- -0.058 RESID 153 (S): -0.203 -0.161 -2.567 -0.125 -0.037 0.063 RESID 154 (E): 4.563 -0.202 -1.331 1.598 -1.379 0.301 RESID 155 (K): -0.144 -0.000 -1.664 0.671 3.185 -0.260 RESID 156 (F): -0.558 0.106 -3.232 0.366 -1.185 -0.095 RESID 157 (C): -3.715 -0.253 -3.330 0.770 2.683 -0.464 RESID 158 (V): -3.808 0.066 -3.328 -1.548 0.846 -0.638 RESID 159 (D): 5.808 -0.120 -1.869 0.077 -0.921 -0.623 RESID 160 (A): 5.723 -0.403 -2.845 0.182 -1.196 0.386 RESID 161 (N): -2.160 -0.285 -3.343 0.202 -0.083 -0.249 RESID 162 (Q): 2.371 0.163 -1.373 -1.561 0.253 0.290 RESID 163 (A): 4.878 -0.872 -1.135 1.702 -2.289 0.915 RESID 164 (G): -1.706 ----- -2.208 1.409 ----- -0.257 RESID 165 (A): -1.854 0.053 -3.434 -0.690 0.263 -0.152 RESID 166 (G): 1.050 ----- -3.416 -0.620 ----- -0.114 RESID 167 (S): -1.727 0.089 -2.812 -1.065 0.587 0.150 RESID 168 (W): 2.062 -0.200 -4.503 -0.217 -0.647 -0.431 RESID 169 (L): -2.054 -0.157 -2.472 0.724 1.063 -0.263 RESID 170 (K): 0.109 0.041 -2.720 0.232 0.605 -0.774 RESID 171 (Y): 2.054 -0.365 -4.009 0.493 -1.447 0.266 RESID 172 (I): -3.028 -0.330 -0.641 1.441 0.901 -0.546 RESID 173 (R): 2.921 -0.435 ----- ----- ----- 1.554 RESID 174 (V): -1.895 0.425 -2.356 -1.636 0.465 -0.450 RESID 175 (A): -0.195 -0.039 -2.192 -0.748 0.792 0.071 RESID 176 (C): -0.457 0.034 -2.353 1.245 1.414 0.657 RESID 177 (S): -0.532 -0.040 -2.150 0.236 0.485 0.472 RESID 178 (C): ----- -0.598 ----- 2.622 -2.015 -0.008 RESID 179 (D): -1.072 -0.195 ----- 0.310 -0.505 0.315 RESID 180 (D): -1.470 -0.066 -2.395 -0.683 0.327 -0.101 RESID 181 (Q): -1.133 -0.386 -2.129 -0.630 0.388 -0.974 RESID 182 (N): -2.875 -0.238 ----- 0.970 -0.043 0.551 RESID 183 (L): -1.240 0.380 ----- -1.167 2.810 0.265 RESID 184 (T): 0.417 -0.399 -2.147 -1.416 0.183 0.715 RESID 185 (M): -1.983 0.469 -1.807 1.566 -0.292 -0.092 RESID 186 (C): 0.271 -0.022 -3.946 0.310 0.050 0.810 RESID 187 (Q): 0.916 0.153 -1.738 0.253 -1.154 0.205 RESID 188 (I): 0.305 -0.211 -2.265 0.190 0.163 -0.406 RESID 189 (S): 0.897 -0.143 ----- 0.554 -0.647 0.026 RESID 190 (E): 4.060 0.127 -2.742 -0.271 -0.454 -0.056 RESID 191 (Q): -0.554 0.136 -3.156 0.124 1.754 0.262 RESID 192 (I): -4.827 0.529 -3.232 -0.690 1.224 -0.095 RESID 193 (Y): -3.132 -0.508 -3.743 0.598 -0.097 -0.122 RESID 194 (Y): -6.681 0.551 -2.644 -0.868 1.554 -0.698 RESID 195 (K): -1.921 -0.208 -2.452 0.484 0.361 1.154 RESID 196 (V): 4.102 0.121 -0.813 2.287 -1.193 0.675 RESID 197 (I): 1.172 0.346 -3.444 -0.989 1.403 -0.016 RESID 198 (K): 3.361 0.022 -5.350 0.921 1.151 0.251 RESID 199 (D): -2.066 0.161 -2.190 0.669 -0.257 -0.239 RESID 200 (I): -0.892 -0.294 -1.260 1.582 0.056 0.962 RESID 201 (E): -2.075 -0.107 -4.420 0.295 -0.039 -0.111 RESID 202 (P): ----- -0.486 -1.783 -0.840 -1.159 ----- RESID 203 (G): 1.533 ----- -1.390 -0.003 ----- 0.655 RESID 204 (E): -0.832 -0.035 -2.354 1.365 -0.618 0.194 RESID 205 (E): -1.308 -1.215 -0.774 0.956 -2.308 -1.057 RESID 206 (L): 3.430 -0.361 -2.657 2.997 -1.399 0.377 RESID 207 (L): -0.285 0.942 ----- 0.421 5.165 0.944 RESID 208 (V): 2.499 0.644 -0.675 -0.905 0.390 0.317 RESID 209 (H): -0.772 -0.144 ----- 2.364 4.826 -1.078 RESID 210 (V): -1.524 -0.077 ----- 1.149 -1.572 -0.099 RESID 211 (K): 1.557 0.422 -3.467 -2.465 2.015 -0.285 RESID 212 (E): 2.292 -0.036 -2.341 0.196 -0.341 0.325 RESID 213 (G): 3.431 ----- -1.749 0.196 ----- 0.384 RESID 214 (V): -2.859 -0.359 -1.863 -0.318 0.238 -0.551 RESID 215 (Y): 6.587 0.194 -1.875 -3.230 0.551 -0.162 RESID 216 (P): ----- -0.015 -3.235 0.896 -0.065 ----- RESID 217 (L): 1.557 0.018 -1.316 0.031 2.120 -0.123 RESID 218 (G): 2.735 ----- -2.436 -0.547 ----- 0.216 RESID 219 (T): -0.777 -0.283 -1.612 0.394 1.283 0.498 RESID 220 (V): 0.417 0.213 -3.734 -0.383 1.478 0.290 RESID 221 (P): ----- 0.237 ----- -3.655 0.591 ----- RESID 222 (P): ----- 0.134 -2.872 -0.443 0.266 ----- RESID 223 (G): 1.337 ----- -2.784 -0.181 ----- 0.539 RESID 224 (L): -1.360 -0.256 -2.648 -0.997 -0.371 -0.013 RESID 225 (D): 4.494 0.028 -3.504 0.647 -0.365 0.116 DATA CS_STAT_INFO N RMS: 3.549 ppm Count: 156 Average Difference: -1.083 +/- 3.391 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 188 Average Difference: 0.055 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 2.650 ppm Count: 160 Average Difference: 2.479 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 173 Average Difference: -0.111 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 157 Average Difference: -0.281 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 158 Average Difference: -0.122 +/- 0.490 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.690 -0.260 RESID 52 (S): C 172.144 172.144 174.081 -1.937 RESID 52 (S): CA 58.527 58.527 57.668 0.859 RESID 52 (S): CB 63.946 63.946 61.793 2.153 RESID 53 (G): N 110.774 110.774 109.400 1.374 RESID 53 (G): C 170.744 170.744 171.971 -1.227 RESID 53 (G): CA 45.110 45.110 44.583 0.527 RESID 53 (G): H 8.471 8.471 7.628 0.843 RESID 54 (F): N 120.775 120.775 120.488 0.287 RESID 54 (F): HA 4.640 4.640 4.813 -0.173 RESID 54 (F): C 171.437 171.437 173.586 -2.149 RESID 54 (F): CA 55.790 55.790 56.042 -0.252 RESID 54 (F): CB 39.224 39.224 40.561 -1.337 RESID 54 (F): H 8.047 8.047 8.180 -0.133 RESID 55 (P): HA 4.479 4.479 4.453 0.026 RESID 55 (P): C 174.390 174.390 176.722 -2.332 RESID 55 (P): CA 63.452 63.452 62.705 0.747 RESID 55 (P): CB 32.207 32.207 31.758 0.449 RESID 56 (T): N 113.925 113.925 121.533 -7.608 RESID 56 (T): HA 4.340 4.340 4.454 -0.114 RESID 56 (T): C 172.146 172.146 174.320 -2.174 RESID 56 (T): CA 61.752 61.752 61.220 0.532 RESID 56 (T): CB 70.179 70.179 68.382 1.797 RESID 56 (T): H 8.264 8.264 8.594 -0.330 RESID 57 (S): N 117.375 117.375 125.112 -7.737 RESID 57 (S): HA 4.438 4.438 4.633 -0.195 RESID 57 (S): C 172.095 172.095 174.257 -2.162 RESID 57 (S): CA 58.676 58.676 58.830 -0.154 RESID 57 (S): CB 63.957 63.957 62.001 1.956 RESID 57 (S): H 8.323 8.323 8.374 -0.051 RESID 58 (E): N 122.504 122.504 122.451 0.053 RESID 58 (E): HA 4.233 4.233 4.516 -0.283 RESID 58 (E): C 173.336 173.336 175.278 -1.942 RESID 58 (E): CA 56.854 56.854 56.029 0.825 RESID 58 (E): CB 30.463 30.463 30.406 0.057 RESID 58 (E): H 8.449 8.449 8.090 0.359 RESID 59 (D): N 120.563 120.563 119.763 0.800 RESID 59 (D): HA 4.521 4.521 4.605 -0.084 RESID 59 (D): C 173.225 173.225 175.602 -2.377 RESID 59 (D): CA 54.406 54.406 54.377 0.029 RESID 59 (D): CB 41.335 41.335 41.220 0.115 RESID 59 (D): H 8.167 8.167 7.968 0.199 RESID 60 (F): N 120.793 120.793 116.170 4.623 RESID 60 (F): HA 4.626 4.626 4.978 -0.352 RESID 60 (F): C 172.838 172.838 175.355 -2.517 RESID 60 (F): CA 57.735 57.735 56.199 1.536 RESID 60 (F): CB 39.727 39.727 41.028 -1.301 RESID 60 (F): H 8.088 8.088 8.020 0.068 RESID 61 (T): N 119.640 119.640 116.803 2.837 RESID 61 (T): HA 4.491 4.491 4.556 -0.065 RESID 61 (T): C 169.676 169.676 173.119 -3.443 RESID 61 (T): CA 59.981 59.981 59.002 0.980 RESID 61 (T): CB 70.028 70.028 68.974 1.054 RESID 61 (T): H 8.018 8.018 8.248 -0.230 RESID 62 (P): HA 4.329 4.329 4.490 -0.161 RESID 62 (P): C 174.240 174.240 177.132 -2.892 RESID 62 (P): CA 63.183 63.183 62.830 0.353 RESID 62 (P): CB 32.342 32.342 32.309 0.033 RESID 63 (K): N 122.264 122.264 124.721 -2.457 RESID 63 (K): HA 4.272 4.272 4.152 0.120 RESID 63 (K): C 174.038 174.038 177.830 -3.792 RESID 63 (K): CA 56.222 56.222 58.254 -2.032 RESID 63 (K): CB 33.296 33.296 32.211 1.085 RESID 63 (K): H 8.444 8.444 8.680 -0.236 RESID 64 (E): N 122.351 122.351 118.714 3.637 RESID 64 (E): HA 4.258 4.258 4.419 -0.161 RESID 64 (E): C 174.233 174.233 176.245 -2.012 RESID 64 (E): CA 56.873 56.873 56.002 0.871 RESID 64 (E): CB 30.414 30.414 28.518 1.895 RESID 64 (E): H 8.480 8.480 8.333 0.147 RESID 65 (G): N 110.469 110.469 107.816 2.653 RESID 65 (G): C 171.200 171.200 173.574 -2.374 RESID 65 (G): CA 45.165 45.165 45.503 -0.338 RESID 65 (G): H 8.469 8.469 7.525 0.944 RESID 66 (S): N 116.744 116.744 116.652 0.092 RESID 66 (S): HA 4.764 4.764 4.480 0.284 RESID 66 (S): C 170.460 170.460 172.873 -2.413 RESID 66 (S): CA 56.478 56.478 58.988 -2.510 RESID 66 (S): CB 63.693 63.693 62.098 1.595 RESID 66 (S): H 8.201 8.201 8.292 -0.091 RESID 67 (P): HA 4.386 4.386 4.254 0.132 RESID 67 (P): C 173.857 173.857 175.495 -1.638 RESID 67 (P): CA 63.281 63.281 62.522 0.759 RESID 67 (P): CB 32.098 32.098 32.808 -0.710 RESID 68 (Y): N 120.095 120.095 119.112 0.983 RESID 68 (Y): HA 4.492 4.492 4.315 0.177 RESID 68 (Y): C 172.715 172.715 176.724 -4.009 RESID 68 (Y): CA 58.093 58.093 59.524 -1.431 RESID 68 (Y): CB 39.015 39.015 38.699 0.316 RESID 68 (Y): H 8.082 8.082 7.788 0.294 RESID 69 (E): N 123.930 123.930 120.820 3.110 RESID 69 (E): HA 4.215 4.215 4.165 0.050 RESID 69 (E): C 172.254 172.254 176.394 -4.140 RESID 69 (E): CA 55.675 55.675 56.920 -1.245 RESID 69 (E): CB 31.093 31.093 28.980 2.113 RESID 69 (E): H 7.923 7.923 8.356 -0.433 RESID 70 (A): N 127.077 127.077 124.377 2.700 RESID 70 (A): HA 4.451 4.451 4.400 0.051 RESID 70 (A): C 172.765 172.765 175.692 -2.927 RESID 70 (A): CA 50.567 50.567 49.797 0.770 RESID 70 (A): CB 18.263 18.263 18.871 -0.608 RESID 70 (A): H 8.181 8.181 7.798 0.383 RESID 71 (P): HA 4.359 4.359 4.105 0.254 RESID 71 (P): C 173.821 173.821 176.743 -2.922 RESID 71 (P): CA 62.961 62.961 64.672 -1.711 RESID 71 (P): CB 32.176 32.176 32.097 0.079 RESID 72 (V): N 120.354 120.354 115.065 5.289 RESID 72 (V): HA 4.016 4.016 4.160 -0.144 RESID 72 (V): C 172.842 172.842 175.778 -2.936 RESID 72 (V): CA 62.143 62.143 62.367 -0.224 RESID 72 (V): CB 33.027 33.027 32.019 1.008 RESID 72 (V): H 8.086 8.086 7.803 0.283 RESID 73 (Y): N 125.130 125.130 118.656 6.474 RESID 73 (Y): HA 4.618 4.618 4.727 -0.109 RESID 73 (Y): C 171.991 171.991 174.737 -2.746 RESID 73 (Y): CA 57.616 57.616 56.399 1.217 RESID 73 (Y): CB 39.321 39.321 38.935 0.385 RESID 73 (Y): H 8.282 8.282 7.467 0.815 RESID 74 (I): N 126.556 126.556 121.978 4.578 RESID 74 (I): HA 4.371 4.371 4.232 0.139 RESID 74 (I): C 171.383 171.383 175.677 -4.294 RESID 74 (I): CA 58.034 58.034 59.169 -1.135 RESID 74 (I): CB 38.997 38.997 38.308 0.689 RESID 74 (I): H 8.070 8.070 8.459 -0.389 RESID 75 (P): HA 4.200 4.200 4.445 -0.245 RESID 75 (P): C 174.350 174.350 176.653 -2.303 RESID 75 (P): CA 63.424 63.424 63.647 -0.223 RESID 75 (P): CB 32.296 32.296 31.652 0.644 RESID 76 (E): N 120.037 120.037 119.351 0.686 RESID 76 (E): HA 4.190 4.190 4.348 -0.158 RESID 76 (E): C 173.531 173.531 175.778 -2.247 RESID 76 (E): CA 57.027 57.027 56.545 0.482 RESID 76 (E): CB 30.427 30.427 30.419 0.008 RESID 76 (E): H 8.437 8.437 7.808 0.629 RESID 77 (D): N 120.575 120.575 118.458 2.117 RESID 77 (D): HA 4.588 4.588 4.821 -0.233 RESID 77 (D): C 173.044 173.044 175.605 -2.561 RESID 77 (D): CA 54.336 54.336 53.994 0.342 RESID 77 (D): CB 41.020 41.020 41.588 -0.568 RESID 77 (D): H 8.335 8.335 8.462 -0.127 RESID 78 (I): N 122.111 122.111 119.645 2.466 RESID 78 (I): HA 4.455 4.455 4.508 -0.053 RESID 78 (I): C 171.247 171.247 174.070 -2.823 RESID 78 (I): CA 58.394 58.394 57.971 0.423 RESID 78 (I): CB 39.184 39.184 37.505 1.679 RESID 78 (I): H 7.719 7.719 7.602 0.117 RESID 79 (P): HA 4.463 4.463 4.671 -0.208 RESID 79 (P): C 173.022 173.022 175.744 -2.722 RESID 79 (P): CA 62.999 62.999 62.794 0.206 RESID 79 (P): CB 31.525 31.525 31.924 -0.399 RESID 80 (I): N 123.157 123.157 119.930 3.227 RESID 80 (I): HA 4.274 4.274 4.671 -0.397 RESID 80 (I): C 170.580 170.580 173.745 -3.165 RESID 80 (I): CA 57.508 57.508 57.079 0.429 RESID 80 (I): CB 41.706 41.706 38.646 3.060 RESID 80 (I): H 8.064 8.064 7.973 0.091 RESID 81 (P): HA 4.302 4.302 4.532 -0.230 RESID 81 (P): C 173.267 173.267 178.075 -4.808 RESID 81 (P): CA 63.302 63.302 62.389 0.913 RESID 81 (P): CB 32.515 32.515 32.402 0.113 RESID 82 (A): N 120.041 120.041 124.715 -4.674 RESID 82 (A): HA 4.109 4.109 3.778 0.331 RESID 82 (A): C 174.993 174.993 177.949 -2.956 RESID 82 (A): CA 54.203 54.203 54.723 -0.520 RESID 82 (A): CB 18.889 18.889 18.670 0.219 RESID 82 (A): H 8.198 8.198 8.638 -0.440 RESID 83 (D): N 112.789 112.789 116.595 -3.806 RESID 83 (D): HA 4.058 4.058 4.017 0.041 RESID 83 (D): C 170.378 170.378 175.203 -4.825 RESID 83 (D): CA 54.467 54.467 57.153 -2.686 RESID 83 (D): CB 40.043 40.043 40.122 -0.079 RESID 83 (D): H 7.979 7.979 8.071 -0.092 RESID 84 (F): N 116.398 116.398 114.324 2.074 RESID 84 (F): HA 5.321 5.321 4.778 0.543 RESID 84 (F): C 170.082 170.082 174.566 -4.484 RESID 84 (F): CA 55.924 55.924 55.998 -0.074 RESID 84 (F): CB 43.805 43.805 41.074 2.731 RESID 84 (F): H 7.815 7.815 7.289 0.526 RESID 85 (E): N 114.685 114.685 122.836 -8.151 RESID 85 (E): HA 4.749 4.749 4.762 -0.013 RESID 85 (E): C 171.666 171.666 174.583 -2.917 RESID 85 (E): CA 54.438 54.438 54.422 0.016 RESID 85 (E): CB 33.788 33.788 33.780 0.008 RESID 85 (E): H 8.975 8.975 9.129 -0.154 RESID 86 (L): N 123.010 123.010 127.418 -4.408 RESID 86 (L): HA 5.643 5.643 4.600 1.043 RESID 86 (L): C 174.140 174.140 176.138 -1.998 RESID 86 (L): CA 53.490 53.490 54.876 -1.385 RESID 86 (L): CB 43.065 43.065 43.167 -0.102 RESID 86 (L): H 8.676 8.676 8.794 -0.118 RESID 87 (R): N 119.397 119.397 126.106 -6.709 RESID 87 (R): HA 4.443 4.443 4.644 -0.201 RESID 87 (R): C 173.059 173.059 175.110 -2.051 RESID 87 (R): CA 55.249 55.249 55.036 0.213 RESID 87 (R): CB 32.472 32.472 32.681 -0.209 RESID 87 (R): H 8.625 8.625 8.663 -0.038 RESID 88 (E): N 124.841 124.841 125.690 -0.849 RESID 88 (E): HA 4.040 4.040 4.420 -0.380 RESID 88 (E): C 173.449 173.449 175.984 -2.535 RESID 88 (E): CA 59.203 59.203 57.824 1.379 RESID 88 (E): CB 30.222 30.222 29.422 0.800 RESID 88 (E): H 8.901 8.901 8.874 0.027 RESID 89 (S): N 120.127 120.127 119.837 0.290 RESID 89 (S): HA 3.839 3.839 4.637 -0.798 RESID 89 (S): CA 56.325 56.325 58.113 -1.788 RESID 89 (S): CB 63.971 63.971 64.472 -0.501 RESID 89 (S): H 9.243 9.243 8.815 0.428 RESID 90 (S): C 172.661 172.661 174.694 -2.033 RESID 90 (S): CA 60.661 60.661 56.943 3.719 RESID 90 (S): CB 64.349 64.349 64.541 -0.192 RESID 90 (S): H 8.819 8.819 7.866 0.953 RESID 91 (I): N 128.603 128.603 118.005 10.598 RESID 91 (I): CA 56.852 56.852 59.709 -2.857 RESID 91 (I): CB 35.456 35.456 37.337 -1.881 RESID 91 (I): H 9.136 9.136 8.408 0.728 RESID 92 (P): HA 4.363 4.363 4.274 0.089 RESID 92 (P): C 175.824 175.824 177.165 -1.341 RESID 92 (P): CA 64.222 64.222 63.920 0.302 RESID 92 (P): CB 31.742 31.742 31.300 0.442 RESID 93 (G): N 112.339 112.339 111.841 0.498 RESID 93 (G): C 172.267 172.267 173.507 -1.240 RESID 93 (G): CA 45.870 45.870 45.162 0.708 RESID 93 (G): H 8.867 8.867 8.809 0.058 RESID 94 (A): N 122.525 122.525 123.297 -0.772 RESID 94 (A): HA 4.183 4.183 5.323 -1.140 RESID 94 (A): C 174.910 174.910 175.998 -1.088 RESID 94 (A): CA 54.196 54.196 51.043 3.153 RESID 94 (A): CB 19.762 19.762 19.935 -0.173 RESID 94 (A): H 7.717 7.717 7.253 0.464 RESID 95 (G): N 105.191 105.191 107.242 -2.051 RESID 95 (G): C 170.989 170.989 174.005 -3.016 RESID 95 (G): CA 44.292 44.292 45.717 -1.425 RESID 95 (G): H 8.240 8.240 7.982 0.258 RESID 96 (L): N 123.649 123.649 120.820 2.829 RESID 96 (L): HA 4.108 4.108 4.463 -0.355 RESID 96 (L): C 173.988 173.988 176.432 -2.444 RESID 96 (L): CA 55.745 55.745 55.136 0.609 RESID 96 (L): CB 43.589 43.589 41.753 1.836 RESID 96 (L): H 8.738 8.738 7.596 1.142 RESID 97 (G): N 109.780 109.780 105.716 4.064 RESID 97 (G): C 169.167 169.167 172.329 -3.162 RESID 97 (G): CA 43.700 43.700 45.292 -1.592 RESID 97 (G): H 8.817 8.817 8.211 0.606 RESID 98 (V): N 118.981 118.981 113.853 5.128 RESID 98 (V): HA 4.758 4.758 4.754 0.004 RESID 98 (V): C 171.337 171.337 174.575 -3.238 RESID 98 (V): CA 62.239 62.239 59.684 2.555 RESID 98 (V): CB 33.959 33.959 34.712 -0.753 RESID 98 (V): H 8.789 8.789 7.901 0.888 RESID 99 (W): N 127.030 127.030 125.195 1.835 RESID 99 (W): HA 5.021 5.021 5.255 -0.234 RESID 99 (W): C 173.710 173.710 175.784 -2.074 RESID 99 (W): CA 55.577 55.577 55.942 -0.365 RESID 99 (W): CB 30.688 30.688 30.250 0.438 RESID 99 (W): H 9.475 9.475 9.393 0.082 RESID 100 (A): N 124.398 124.398 128.257 -3.859 RESID 100 (A): HA 4.596 4.596 4.467 0.129 RESID 100 (A): C 177.712 177.712 177.198 0.514 RESID 100 (A): CA 53.541 53.541 52.415 1.126 RESID 100 (A): CB 19.977 19.977 19.773 0.204 RESID 100 (A): H 8.891 8.891 9.016 -0.125 RESID 101 (K): N 120.235 120.235 122.843 -2.608 RESID 101 (K): HA 4.503 4.503 4.566 -0.063 RESID 101 (K): C 172.284 172.284 175.722 -3.438 RESID 101 (K): CA 56.091 56.091 55.685 0.406 RESID 101 (K): CB 32.425 32.425 33.165 -0.740 RESID 101 (K): H 8.691 8.691 8.633 0.058 RESID 102 (R): N 116.561 116.561 116.686 -0.125 RESID 102 (R): HA 4.602 4.602 4.579 0.023 RESID 102 (R): C 169.909 169.909 174.864 -4.955 RESID 102 (R): CA 53.700 53.700 53.839 -0.139 RESID 102 (R): CB 32.645 32.645 32.619 0.026 RESID 102 (R): H 7.701 7.701 7.494 0.207 RESID 103 (K): N 118.794 118.794 122.062 -3.268 RESID 103 (K): HA 4.626 4.626 4.498 0.128 RESID 103 (K): C 174.856 174.856 175.758 -0.902 RESID 103 (K): CA 56.208 56.208 55.663 0.545 RESID 103 (K): CB 33.104 33.104 31.560 1.544 RESID 103 (K): H 8.233 8.233 8.442 -0.209 RESID 104 (M): N 126.735 126.735 123.682 3.053 RESID 104 (M): HA 4.761 4.761 5.200 -0.439 RESID 104 (M): C 172.149 172.149 174.983 -2.834 RESID 104 (M): CA 53.856 53.856 54.810 -0.954 RESID 104 (M): CB 35.235 35.235 35.600 -0.365 RESID 104 (M): H 9.428 9.428 8.052 1.376 RESID 105 (E): N 122.936 122.936 119.026 3.910 RESID 105 (E): HA 4.487 4.487 4.738 -0.251 RESID 105 (E): C 173.409 173.409 174.866 -1.457 RESID 105 (E): CA 54.831 54.831 54.764 0.068 RESID 105 (E): CB 32.214 32.214 32.455 -0.241 RESID 105 (E): H 9.056 9.056 8.916 0.140 RESID 106 (A): N 122.378 122.378 122.299 0.079 RESID 106 (A): HA 3.587 3.587 3.987 -0.400 RESID 106 (A): C 175.534 175.534 178.450 -2.916 RESID 106 (A): CA 53.751 53.751 53.871 -0.120 RESID 106 (A): CB 17.499 17.499 18.327 -0.828 RESID 106 (A): H 8.491 8.491 8.554 -0.063 RESID 107 (G): N 111.815 111.815 110.695 1.120 RESID 107 (G): C 172.387 172.387 174.209 -1.822 RESID 107 (G): CA 44.818 44.818 44.924 -0.106 RESID 107 (G): H 8.969 8.969 8.511 0.458 RESID 108 (E): N 121.862 121.862 121.043 0.819 RESID 108 (E): HA 4.209 4.209 4.429 -0.220 RESID 108 (E): C 172.323 172.323 175.221 -2.898 RESID 108 (E): CA 59.041 59.041 55.671 3.370 RESID 108 (E): CB 30.801 30.801 31.059 -0.258 RESID 108 (E): H 7.978 7.978 7.627 0.351 RESID 109 (R): N 120.380 120.380 120.809 -0.429 RESID 109 (R): HA 5.452 5.452 5.416 0.036 RESID 109 (R): C 172.971 172.971 175.636 -2.665 RESID 109 (R): CA 54.884 54.884 54.829 0.055 RESID 109 (R): CB 34.180 34.180 32.478 1.702 RESID 109 (R): H 8.607 8.607 8.492 0.115 RESID 110 (L): N 122.879 122.879 121.449 1.430 RESID 110 (L): HA 5.020 5.020 4.817 0.203 RESID 110 (L): C 172.972 172.972 177.815 -4.843 RESID 110 (L): CA 53.961 53.961 53.744 0.217 RESID 110 (L): CB 45.416 45.416 43.013 2.404 RESID 110 (L): H 9.389 9.389 9.046 0.343 RESID 111 (G): N 108.477 108.477 106.103 2.374 RESID 111 (G): C 168.520 168.520 171.469 -2.949 RESID 111 (G): CA 43.599 43.599 45.057 -1.458 RESID 111 (G): H 8.877 8.877 8.211 0.666 RESID 112 (P): HA 3.858 3.858 4.704 -0.846 RESID 112 (P): CA 62.473 62.473 62.087 0.386 RESID 112 (P): CB 35.305 35.305 32.195 3.110 RESID 113 (C): N 118.717 118.717 123.215 -4.498 RESID 113 (C): HA 4.290 4.290 4.092 0.198 RESID 113 (C): C 171.349 171.349 174.082 -2.733 RESID 113 (C): CA 58.331 58.331 60.262 -1.931 RESID 113 (C): CB 28.656 28.656 28.688 -0.031 RESID 113 (C): H 8.701 8.701 8.325 0.376 RESID 114 (V): N 122.343 122.343 115.928 6.415 RESID 114 (V): HA 4.142 4.142 4.281 -0.139 RESID 114 (V): CA 62.188 62.188 60.770 1.418 RESID 114 (V): CB 32.921 32.921 34.542 -1.621 RESID 114 (V): H 8.237 8.237 7.409 0.828 RESID 115 (V): N 123.058 123.058 124.723 -1.665 RESID 115 (V): HA 4.139 4.139 4.120 0.019 RESID 115 (V): C 172.743 172.743 175.211 -2.468 RESID 115 (V): CA 61.879 61.879 63.433 -1.554 RESID 115 (V): CB 33.370 33.370 32.652 0.718 RESID 115 (V): H 8.049 8.049 8.711 -0.662 RESID 116 (V): N 124.810 124.810 111.953 12.857 RESID 116 (V): HA 4.390 4.390 4.621 -0.231 RESID 116 (V): C 171.398 171.398 173.659 -2.261 RESID 116 (V): CA 59.689 59.689 58.380 1.309 RESID 116 (V): CB 33.203 33.203 32.251 0.952 RESID 116 (V): H 8.253 8.253 7.564 0.689 RESID 117 (P): HA 4.354 4.354 4.954 -0.600 RESID 117 (P): C 173.835 173.835 178.612 -4.777 RESID 117 (P): CA 62.992 62.992 64.237 -1.245 RESID 117 (P): CB 32.213 32.213 32.517 -0.305 RESID 118 (R): N 121.257 121.257 119.148 2.109 RESID 118 (R): HA 4.225 4.225 4.104 0.121 RESID 118 (R): C 173.724 173.724 178.062 -4.338 RESID 118 (R): CA 56.202 56.202 58.078 -1.877 RESID 118 (R): CB 31.270 31.270 28.985 2.285 RESID 118 (R): H 8.287 8.287 8.090 0.197 RESID 119 (A): N 124.909 124.909 119.185 5.724 RESID 119 (A): HA 4.240 4.240 4.586 -0.346 RESID 119 (A): C 174.636 174.636 176.820 -2.184 RESID 119 (A): CA 52.548 52.548 51.749 0.799 RESID 119 (A): CB 19.435 19.435 17.079 2.356 RESID 119 (A): H 8.344 8.344 8.030 0.314 RESID 120 (A): N 123.145 123.145 122.631 0.514 RESID 120 (A): HA 4.237 4.237 4.093 0.144 RESID 120 (A): C 174.814 174.814 177.552 -2.738 RESID 120 (A): CA 52.503 52.503 54.316 -1.813 RESID 120 (A): CB 19.607 19.607 19.707 -0.100 RESID 120 (A): H 8.144 8.144 7.834 0.310 RESID 121 (A): N 122.898 122.898 118.235 4.663 RESID 121 (A): HA 4.276 4.276 4.475 -0.199 RESID 121 (A): C 174.877 174.877 177.472 -2.595 RESID 121 (A): CA 52.526 52.526 52.920 -0.394 RESID 121 (A): CB 19.652 19.652 20.214 -0.562 RESID 121 (A): H 8.175 8.175 8.395 -0.220 RESID 122 (K): N 120.199 120.199 118.797 1.402 RESID 122 (K): HA 4.288 4.288 4.507 -0.219 RESID 122 (K): C 174.079 174.079 176.984 -2.905 RESID 122 (K): CA 56.340 56.340 56.511 -0.171 RESID 122 (K): CB 33.465 33.465 34.201 -0.736 RESID 122 (K): H 8.270 8.270 8.240 0.030 RESID 123 (E): N 121.574 121.574 115.028 6.546 RESID 123 (E): HA 4.149 4.149 4.537 -0.388 RESID 123 (E): C 174.001 174.001 176.410 -2.409 RESID 123 (E): CA 57.163 57.163 57.237 -0.074 RESID 123 (E): CB 30.195 30.195 31.012 -0.817 RESID 123 (E): H 8.510 8.510 8.530 -0.020 RESID 124 (T): N 112.720 112.720 114.195 -1.475 RESID 124 (T): HA 4.237 4.237 4.451 -0.214 RESID 124 (T): C 171.486 171.486 173.924 -2.438 RESID 124 (T): CA 61.710 61.710 61.494 0.216 RESID 124 (T): CB 69.961 69.961 69.203 0.758 RESID 124 (T): H 7.874 7.874 7.907 -0.033 RESID 125 (D): N 122.220 122.220 121.827 0.393 RESID 125 (D): HA 4.531 4.531 4.582 -0.051 RESID 125 (D): C 173.272 173.272 176.915 -3.643 RESID 125 (D): CA 54.486 54.486 56.067 -1.581 RESID 125 (D): CB 41.310 41.310 41.537 -0.227 RESID 125 (D): H 8.138 8.138 7.487 0.651 RESID 126 (F): N 120.262 120.262 117.459 2.803 RESID 126 (F): HA 4.494 4.494 4.651 -0.157 RESID 126 (F): C 173.581 173.581 176.283 -2.702 RESID 126 (F): CA 58.198 58.198 59.038 -0.841 RESID 126 (F): CB 39.511 39.511 40.474 -0.963 RESID 126 (F): H 8.129 8.129 8.435 -0.306 RESID 127 (G): N 110.244 110.244 107.223 3.021 RESID 127 (G): C 171.544 171.544 176.159 -4.615 RESID 127 (G): CA 45.653 45.653 46.121 -0.468 RESID 127 (G): H 8.274 8.274 8.641 -0.367 RESID 128 (W): N 120.677 120.677 118.779 1.898 RESID 128 (W): HA 4.583 4.583 4.382 0.201 RESID 128 (W): C 173.767 173.767 176.168 -2.401 RESID 128 (W): CA 57.759 57.759 59.236 -1.477 RESID 128 (W): CB 29.746 29.746 28.498 1.248 RESID 128 (W): H 7.854 7.854 8.659 -0.805 RESID 129 (E): N 121.560 121.560 115.506 6.054 RESID 129 (E): HA 4.104 4.104 4.153 -0.049 RESID 129 (E): C 173.635 173.635 177.049 -3.414 RESID 129 (E): CA 57.240 57.240 56.417 0.823 RESID 129 (E): CB 30.324 30.324 29.492 0.832 RESID 129 (E): H 8.399 8.399 7.353 1.046 RESID 130 (Q): N 120.507 120.507 116.787 3.720 RESID 130 (Q): HA 4.217 4.217 4.648 -0.431 RESID 130 (Q): C 173.104 173.104 175.677 -2.573 RESID 130 (Q): CA 56.195 56.195 55.842 0.353 RESID 130 (Q): CB 29.658 29.658 31.953 -2.295 RESID 130 (Q): H 8.117 8.117 7.284 0.833 RESID 131 (I): N 121.917 121.917 115.122 6.795 RESID 131 (I): HA 4.127 4.127 4.514 -0.387 RESID 131 (I): C 173.479 173.479 174.567 -1.088 RESID 131 (I): CA 61.418 61.418 60.024 1.394 RESID 131 (I): CB 38.753 38.753 39.815 -1.062 RESID 131 (I): H 8.043 8.043 8.648 -0.605 RESID 132 (L): N 125.652 125.652 117.863 7.789 RESID 132 (L): HA 4.435 4.435 4.646 -0.211 RESID 132 (L): C 174.619 174.619 175.865 -1.246 RESID 132 (L): CA 55.161 55.161 54.504 0.657 RESID 132 (L): CB 42.404 42.404 44.681 -2.277 RESID 132 (L): H 8.266 8.266 8.035 0.231 RESID 133 (T): N 114.237 114.237 113.053 1.184 RESID 133 (T): HA 4.231 4.231 4.586 -0.355 RESID 133 (T): C 171.483 171.483 173.667 -2.184 RESID 133 (T): CA 61.850 61.850 61.989 -0.139 RESID 133 (T): CB 70.011 70.011 69.209 0.802 RESID 133 (T): H 8.031 8.031 7.880 0.151 RESID 134 (D): N 122.360 122.360 119.597 2.763 RESID 134 (D): HA 4.616 4.616 4.616 -0.000 RESID 134 (D): C 173.418 173.418 174.640 -1.222 RESID 134 (D): CA 54.601 54.601 53.188 1.413 RESID 134 (D): CB 41.288 41.288 40.417 0.871 RESID 134 (D): H 8.288 8.288 7.751 0.537 RESID 135 (V): N 119.071 119.071 121.723 -2.652 RESID 135 (V): HA 4.105 4.105 3.986 0.119 RESID 135 (V): C 173.372 173.372 176.204 -2.832 RESID 135 (V): CA 62.340 62.340 62.452 -0.112 RESID 135 (V): CB 33.053 33.053 31.860 1.192 RESID 135 (V): H 7.934 7.934 8.292 -0.358 RESID 136 (E): N 124.266 124.266 120.057 4.209 RESID 136 (E): HA 4.293 4.293 4.087 0.206 RESID 136 (E): C 173.594 173.594 177.167 -3.573 RESID 136 (E): CA 56.651 56.651 58.874 -2.223 RESID 136 (E): CB 30.613 30.613 28.950 1.663 RESID 136 (E): H 8.385 8.385 8.150 0.235 RESID 137 (V): N 121.477 121.477 112.688 8.789 RESID 137 (V): HA 4.126 4.126 4.378 -0.252 RESID 137 (V): C 173.356 173.356 175.334 -1.978 RESID 137 (V): CA 62.187 62.187 61.830 0.357 RESID 137 (V): CB 33.140 33.140 31.907 1.233 RESID 137 (V): H 8.139 8.139 8.069 0.070 RESID 138 (S): N 120.905 120.905 116.238 4.667 RESID 138 (S): HA 4.342 4.342 4.825 -0.483 RESID 138 (S): C 170.251 170.251 173.002 -2.751 RESID 138 (S): CA 56.286 56.286 55.005 1.282 RESID 138 (S): CB 63.474 63.474 64.087 -0.613 RESID 138 (S): H 8.429 8.429 7.822 0.607 RESID 139 (P): HA 4.410 4.410 4.531 -0.121 RESID 139 (P): C 174.425 174.425 176.598 -2.173 RESID 139 (P): CA 63.588 63.588 62.596 0.992 RESID 139 (P): CB 32.235 32.235 31.573 0.662 RESID 140 (Q): N 120.148 120.148 123.111 -2.963 RESID 140 (Q): HA 4.269 4.269 4.110 0.159 RESID 140 (Q): C 173.522 173.522 177.427 -3.905 RESID 140 (Q): CA 56.195 56.195 57.268 -1.073 RESID 140 (Q): CB 29.695 29.695 29.240 0.455 RESID 140 (Q): H 8.407 8.407 8.185 0.222 RESID 141 (E): N 121.906 121.906 115.539 6.367 RESID 141 (E): HA 4.255 4.255 3.882 0.373 RESID 141 (E): C 174.411 174.411 176.091 -1.680 RESID 141 (E): CA 57.066 57.066 58.443 -1.377 RESID 141 (E): CB 30.239 30.239 28.648 1.591 RESID 141 (E): H 8.372 8.372 8.686 -0.314 RESID 142 (G): N 109.893 109.893 104.893 5.000 RESID 142 (G): C 171.415 171.415 173.240 -1.825 RESID 142 (G): CA 45.483 45.483 44.571 0.912 RESID 142 (G): H 8.439 8.439 8.017 0.422 RESID 143 (C): N 118.750 118.750 117.625 1.125 RESID 143 (C): HA 4.523 4.523 4.847 -0.324 RESID 143 (C): C 172.064 172.064 174.441 -2.377 RESID 143 (C): CA 58.616 58.616 56.439 2.177 RESID 143 (C): CB 28.303 28.303 30.945 -2.642 RESID 143 (C): H 8.129 8.129 8.308 -0.179 RESID 144 (I): N 123.351 123.351 122.284 1.067 RESID 144 (I): HA 4.242 4.242 4.180 0.062 RESID 144 (I): C 173.736 173.736 176.061 -2.325 RESID 144 (I): CA 61.464 61.464 60.387 1.077 RESID 144 (I): CB 38.870 38.870 36.631 2.239 RESID 144 (I): H 8.283 8.283 8.715 -0.432 RESID 145 (T): N 119.093 119.093 119.322 -0.229 RESID 145 (T): HA 4.311 4.311 4.331 -0.020 RESID 145 (T): C 171.494 171.494 174.215 -2.721 RESID 145 (T): CA 62.220 62.220 62.684 -0.464 RESID 145 (T): CB 69.808 69.808 69.196 0.612 RESID 145 (T): H 8.223 8.223 8.472 -0.249 RESID 146 (K): N 124.629 124.629 125.686 -1.057 RESID 146 (K): HA 4.374 4.374 4.470 -0.096 RESID 146 (K): C 173.611 173.611 176.755 -3.144 RESID 146 (K): CA 56.308 56.308 56.482 -0.174 RESID 146 (K): CB 33.454 33.454 33.758 -0.304 RESID 146 (K): H 8.297 8.297 8.586 -0.289 RESID 147 (I): N 122.693 122.693 119.514 3.179 RESID 147 (I): HA 4.176 4.176 3.970 0.206 RESID 147 (I): C 173.623 173.623 175.834 -2.211 RESID 147 (I): CA 61.363 61.363 62.008 -0.645 RESID 147 (I): CB 38.938 38.938 38.315 0.623 RESID 147 (I): H 8.246 8.246 8.091 0.155 RESID 148 (S): N 119.456 119.456 116.772 2.684 RESID 148 (S): HA 4.436 4.436 4.768 -0.332 RESID 148 (S): C 171.932 171.932 173.343 -1.411 RESID 148 (S): CA 58.526 58.526 57.275 1.251 RESID 148 (S): CB 64.030 64.030 65.652 -1.622 RESID 148 (S): H 8.302 8.302 8.315 -0.013 RESID 149 (E): N 123.074 123.074 119.360 3.714 RESID 149 (E): HA 4.266 4.266 4.784 -0.518 RESID 149 (E): C 173.430 173.430 175.748 -2.318 RESID 149 (E): CA 56.990 56.990 55.471 1.519 RESID 149 (E): CB 30.644 30.644 31.359 -0.715 RESID 149 (E): H 8.458 8.458 8.515 -0.057 RESID 150 (D): N 120.974 120.974 125.816 -4.842 RESID 150 (D): HA 4.594 4.594 4.532 0.062 RESID 150 (D): C 173.710 173.710 176.831 -3.121 RESID 150 (D): CA 54.358 54.358 56.336 -1.978 RESID 150 (D): CB 41.292 41.292 41.686 -0.394 RESID 150 (D): H 8.335 8.335 8.856 -0.521 RESID 151 (L): N 123.113 123.113 117.723 5.390 RESID 151 (L): HA 4.282 4.282 4.518 -0.236 RESID 151 (L): C 175.545 175.545 176.386 -0.841 RESID 151 (L): CA 55.707 55.707 55.051 0.656 RESID 151 (L): CB 42.160 42.160 42.988 -0.828 RESID 151 (L): H 8.232 8.232 8.003 0.229 RESID 152 (G): N 109.218 109.218 106.496 2.722 RESID 152 (G): C 171.965 171.965 174.632 -2.667 RESID 152 (G): CA 45.758 45.758 45.023 0.735 RESID 152 (G): H 8.459 8.459 8.410 0.049 RESID 153 (S): N 115.453 115.453 115.216 0.237 RESID 153 (S): HA 4.400 4.400 4.630 -0.230 RESID 153 (S): C 172.166 172.166 174.637 -2.471 RESID 153 (S): CA 58.773 58.773 59.205 -0.432 RESID 153 (S): CB 64.029 64.029 63.530 0.499 RESID 153 (S): H 8.101 8.101 8.125 -0.024 RESID 154 (E): N 122.670 122.670 120.565 2.105 RESID 154 (E): HA 4.238 4.238 4.403 -0.165 RESID 154 (E): C 173.872 173.872 175.198 -1.326 RESID 154 (E): CA 57.202 57.202 55.268 1.934 RESID 154 (E): CB 30.209 30.209 30.740 -0.531 RESID 154 (E): H 8.544 8.544 8.069 0.475 RESID 155 (K): N 121.098 121.098 118.774 2.324 RESID 155 (K): HA 4.217 4.217 4.234 -0.017 RESID 155 (K): C 173.533 173.533 173.729 -0.196 RESID 155 (K): CA 56.645 56.645 55.061 1.584 RESID 155 (K): CB 33.184 33.184 31.099 2.085 RESID 155 (K): H 8.129 8.129 7.696 0.433 RESID 156 (F): N 120.374 120.374 118.112 2.262 RESID 156 (F): HA 4.639 4.639 4.819 -0.180 RESID 156 (F): C 172.778 172.778 175.751 -2.973 RESID 156 (F): CA 57.750 57.750 56.132 1.618 RESID 156 (F): CB 39.923 39.923 43.190 -3.267 RESID 156 (F): H 8.115 8.115 7.604 0.511 RESID 157 (C): N 121.137 121.137 123.905 -2.768 RESID 157 (C): HA 4.517 4.517 4.887 -0.370 RESID 157 (C): C 171.695 171.695 175.469 -3.774 RESID 157 (C): CA 58.322 58.322 58.920 -0.598 RESID 157 (C): CB 28.452 28.452 26.018 2.434 RESID 157 (C): H 8.217 8.217 8.967 -0.750 RESID 158 (V): N 122.426 122.426 125.908 -3.482 RESID 158 (V): HA 4.066 4.066 3.652 0.414 RESID 158 (V): C 173.053 173.053 177.238 -4.185 RESID 158 (V): CA 62.512 62.512 65.622 -3.110 RESID 158 (V): CB 33.068 33.068 31.999 1.069 RESID 158 (V): H 8.245 8.245 8.443 -0.198 RESID 159 (D): N 123.630 123.630 118.342 5.288 RESID 159 (D): HA 4.585 4.585 4.579 0.006 RESID 159 (D): C 173.728 173.728 176.157 -2.429 RESID 159 (D): CA 54.344 54.344 55.105 -0.761 RESID 159 (D): CB 41.618 41.618 41.693 -0.075 RESID 159 (D): H 8.302 8.302 8.472 -0.170 RESID 160 (A): N 125.219 125.219 118.058 7.161 RESID 160 (A): HA 4.213 4.213 4.417 -0.204 RESID 160 (A): C 175.395 175.395 177.325 -1.930 RESID 160 (A): CA 53.357 53.357 52.619 0.738 RESID 160 (A): CB 19.170 19.170 19.727 -0.557 RESID 160 (A): H 8.337 8.337 7.856 0.481 RESID 161 (N): N 116.445 116.445 120.180 -3.735 RESID 161 (N): HA 4.653 4.653 5.030 -0.377 RESID 161 (N): C 173.038 173.038 175.184 -2.146 RESID 161 (N): CA 53.804 53.804 53.397 0.407 RESID 161 (N): CB 38.993 38.993 37.514 1.479 RESID 161 (N): H 8.413 8.413 8.681 -0.268 RESID 162 (Q): N 119.852 119.852 118.013 1.839 RESID 162 (Q): HA 4.283 4.283 4.259 0.024 RESID 162 (Q): C 173.449 173.449 175.471 -2.022 RESID 162 (Q): CA 56.338 56.338 58.000 -1.662 RESID 162 (Q): CB 29.469 29.469 29.744 -0.275 RESID 162 (Q): H 8.093 8.093 7.824 0.269 RESID 163 (A): N 124.311 124.311 120.798 3.513 RESID 163 (A): HA 4.294 4.294 5.408 -1.114 RESID 163 (A): C 175.716 175.716 177.354 -1.638 RESID 163 (A): CA 53.327 53.327 51.135 2.192 RESID 163 (A): CB 19.322 19.322 21.612 -2.290 RESID 163 (A): H 8.287 8.287 7.551 0.736 RESID 164 (G): N 107.761 107.761 110.411 -2.650 RESID 164 (G): C 171.927 171.927 174.003 -2.076 RESID 164 (G): CA 45.689 45.689 44.388 1.301 RESID 164 (G): H 8.357 8.357 8.647 -0.290 RESID 165 (A): N 123.681 123.681 123.175 0.506 RESID 165 (A): HA 4.290 4.290 4.247 0.043 RESID 165 (A): C 175.624 175.624 178.564 -2.940 RESID 165 (A): CA 53.518 53.518 54.028 -0.510 RESID 165 (A): CB 19.295 19.295 19.314 -0.019 RESID 165 (A): H 8.203 8.203 7.509 0.694 RESID 166 (G): N 106.409 106.409 105.582 0.827 RESID 166 (G): C 172.334 172.334 175.967 -3.633 RESID 166 (G): CA 45.586 45.586 46.447 -0.861 RESID 166 (G): H 8.459 8.459 8.449 0.010 RESID 167 (S): N 116.445 116.445 118.708 -2.263 RESID 167 (S): HA 4.280 4.280 4.290 -0.010 RESID 167 (S): C 172.937 172.937 176.047 -3.110 RESID 167 (S): CA 60.394 60.394 61.724 -1.329 RESID 167 (S): CB 63.792 63.792 63.130 0.662 RESID 167 (S): H 8.067 8.067 8.319 -0.252 RESID 168 (W): N 121.206 121.206 117.628 3.578 RESID 168 (W): HA 4.290 4.290 4.562 -0.272 RESID 168 (W): C 173.360 173.360 176.975 -3.615 RESID 168 (W): CA 58.193 58.193 58.259 -0.066 RESID 168 (W): CB 27.867 27.867 28.334 -0.467 RESID 168 (W): H 8.188 8.188 8.394 -0.206 RESID 169 (L): N 119.610 119.610 120.507 -0.897 RESID 169 (L): HA 3.184 3.184 3.314 -0.130 RESID 169 (L): C 176.140 176.140 178.904 -2.764 RESID 169 (L): CA 57.390 57.390 56.356 1.034 RESID 169 (L): CB 41.436 41.436 40.913 0.523 RESID 169 (L): H 6.611 6.611 6.677 -0.066 RESID 170 (K): N 116.702 116.702 116.787 -0.085 RESID 170 (K): HA 3.988 3.988 3.994 -0.006 RESID 170 (K): C 173.714 173.714 177.405 -3.691 RESID 170 (K): CA 57.649 57.649 57.439 0.210 RESID 170 (K): CB 31.578 31.578 31.163 0.415 RESID 170 (K): H 7.538 7.538 8.013 -0.475 RESID 171 (Y): N 118.331 118.331 117.793 0.538 RESID 171 (Y): HA 4.151 4.151 4.408 -0.257 RESID 171 (Y): C 171.181 171.181 175.110 -3.929 RESID 171 (Y): CA 59.410 59.410 59.307 0.103 RESID 171 (Y): CB 38.753 38.753 39.348 -0.595 RESID 171 (Y): H 7.541 7.541 7.360 0.181 RESID 172 (I): N 117.899 117.899 120.758 -2.859 RESID 172 (I): HA 3.853 3.853 4.150 -0.297 RESID 172 (I): C 174.361 174.361 175.163 -0.802 RESID 172 (I): CA 63.362 63.362 61.601 1.761 RESID 172 (I): CB 37.455 37.455 36.520 0.935 RESID 172 (I): H 6.845 6.845 7.143 -0.298 RESID 173 (R): N 130.233 130.233 127.438 2.795 RESID 173 (R): HA 4.298 4.298 4.738 -0.440 RESID 173 (R): H 9.231 9.231 7.643 1.588 RESID 174 (V): N 118.466 118.466 119.761 -1.295 RESID 174 (V): HA 4.353 4.353 3.932 0.421 RESID 174 (V): C 173.392 173.392 175.610 -2.218 RESID 174 (V): CA 60.996 60.996 62.562 -1.567 RESID 174 (V): CB 32.766 32.766 32.773 -0.007 RESID 174 (V): H 7.786 7.786 8.420 -0.634 RESID 175 (A): N 127.025 127.025 126.476 0.549 RESID 175 (A): HA 4.157 4.157 4.187 -0.030 RESID 175 (A): C 174.953 174.953 176.517 -1.564 RESID 175 (A): CA 51.798 51.798 51.605 0.193 RESID 175 (A): CB 20.074 20.074 19.385 0.689 RESID 175 (A): H 8.472 8.472 8.288 0.184 RESID 176 (C): N 119.623 119.623 120.140 -0.517 RESID 176 (C): HA 4.415 4.415 4.418 -0.003 RESID 176 (C): C 172.459 172.459 174.360 -1.901 RESID 176 (C): CA 60.590 60.590 59.781 0.810 RESID 176 (C): CB 28.088 28.088 26.750 1.338 RESID 176 (C): H 9.365 9.365 8.775 0.589 RESID 177 (S): N 113.602 113.602 115.671 -2.069 RESID 177 (S): HA 4.589 4.589 4.654 -0.065 RESID 177 (S): C 171.947 171.947 173.891 -1.944 RESID 177 (S): CA 56.587 56.587 57.668 -1.081 RESID 177 (S): CB 65.483 65.483 65.271 0.212 RESID 177 (S): H 8.067 8.067 8.073 -0.006 RESID 178 (C): HA 3.963 3.963 4.410 -0.447 RESID 178 (C): CA 60.671 60.671 59.787 0.884 RESID 178 (C): CB 27.058 27.058 28.201 -1.143 RESID 178 (C): H 8.728 8.728 8.551 0.177 RESID 179 (D): N 120.127 120.127 120.623 -0.496 RESID 179 (D): HA 4.386 4.386 4.441 -0.055 RESID 179 (D): CA 56.665 56.665 56.191 0.475 RESID 179 (D): CB 40.846 40.846 40.389 0.457 RESID 179 (D): H 8.083 8.083 8.223 -0.140 RESID 180 (D): N 115.812 115.812 117.686 -1.874 RESID 180 (D): HA 4.592 4.592 4.671 -0.079 RESID 180 (D): C 172.912 172.912 175.468 -2.556 RESID 180 (D): CA 53.916 53.916 54.163 -0.247 RESID 180 (D): CB 41.785 41.785 40.506 1.279 RESID 180 (D): H 7.563 7.563 8.398 -0.835 RESID 181 (Q): N 118.433 118.433 120.016 -1.583 RESID 181 (Q): HA 3.784 3.784 4.265 -0.481 RESID 181 (Q): C 172.582 172.582 174.759 -2.177 RESID 181 (Q): CA 56.333 56.333 56.144 0.189 RESID 181 (Q): CB 28.935 28.935 29.087 -0.152 RESID 181 (Q): H 7.008 7.008 7.420 -0.412 RESID 182 (N): N 118.522 118.522 122.143 -3.621 RESID 182 (N): HA 4.615 4.615 4.757 -0.142 RESID 182 (N): CA 53.392 53.392 52.166 1.226 RESID 182 (N): CB 39.505 39.505 38.758 0.747 RESID 182 (N): H 8.833 8.833 8.390 0.443 RESID 183 (L): N 119.730 119.730 117.140 2.590 RESID 183 (L): HA 5.054 5.054 4.967 0.087 RESID 183 (L): CA 53.692 53.692 53.892 -0.200 RESID 183 (L): CB 47.653 47.653 43.881 3.772 RESID 183 (L): H 8.068 8.068 7.686 0.382 RESID 184 (T): N 115.683 115.683 116.164 -0.481 RESID 184 (T): HA 4.431 4.431 4.985 -0.554 RESID 184 (T): C 170.257 170.257 172.868 -2.611 RESID 184 (T): CA 59.674 59.674 59.980 -0.306 RESID 184 (T): CB 71.541 71.541 71.680 -0.139 RESID 184 (T): H 9.113 9.113 8.186 0.927 RESID 185 (M): N 123.282 123.282 125.587 -2.305 RESID 185 (M): HA 5.156 5.156 4.669 0.487 RESID 185 (M): C 172.619 172.619 173.966 -1.347 RESID 185 (M): CA 55.632 55.632 53.993 1.639 RESID 185 (M): CB 35.096 35.096 36.019 -0.923 RESID 185 (M): H 8.449 8.449 8.375 0.074 RESID 186 (C): N 120.292 120.292 121.175 -0.883 RESID 186 (C): HA 4.925 4.925 4.816 0.109 RESID 186 (C): C 168.950 168.950 172.573 -3.623 RESID 186 (C): CA 56.433 56.433 57.910 -1.477 RESID 186 (C): CB 31.289 31.289 31.614 -0.325 RESID 186 (C): H 9.194 9.194 8.917 0.277 RESID 187 (Q): N 122.693 122.693 124.674 -1.981 RESID 187 (Q): HA 5.298 5.298 5.242 0.056 RESID 187 (Q): C 172.800 172.800 174.788 -1.988 RESID 187 (Q): CA 54.869 54.869 54.825 0.044 RESID 187 (Q): CB 31.012 31.012 30.872 0.140 RESID 187 (Q): H 8.701 8.701 8.569 0.132 RESID 188 (I): N 126.644 126.644 127.324 -0.680 RESID 188 (I): HA 4.259 4.259 4.447 -0.188 RESID 188 (I): C 173.465 173.465 176.304 -2.839 RESID 188 (I): CA 61.016 61.016 58.873 2.143 RESID 188 (I): CB 40.103 40.103 38.287 1.816 RESID 188 (I): H 9.013 9.013 9.017 -0.004 RESID 189 (S): N 124.370 124.370 123.444 0.926 RESID 189 (S): HA 3.955 3.955 4.064 -0.109 RESID 189 (S): CA 59.616 59.616 59.644 -0.028 RESID 189 (S): CB 61.866 61.866 62.390 -0.524 RESID 189 (S): H 9.346 9.346 9.491 -0.145 RESID 190 (E): N 115.111 115.111 115.110 0.001 RESID 190 (E): HA 3.982 3.982 3.896 0.086 RESID 190 (E): C 172.624 172.624 174.064 -1.440 RESID 190 (E): CA 57.580 57.580 57.630 -0.050 RESID 190 (E): CB 28.437 28.437 28.544 -0.107 RESID 190 (E): H 8.668 8.668 8.699 -0.031 RESID 191 (Q): N 118.304 118.304 116.845 1.459 RESID 191 (Q): HA 4.642 4.642 4.647 -0.005 RESID 191 (Q): C 171.399 171.399 173.897 -2.498 RESID 191 (Q): CA 54.788 54.788 53.831 0.957 RESID 191 (Q): CB 32.559 32.559 31.636 0.923 RESID 191 (Q): H 7.982 7.982 7.578 0.404 RESID 192 (I): N 121.711 121.711 124.235 -2.524 RESID 192 (I): HA 4.690 4.690 4.234 0.456 RESID 192 (I): C 172.023 172.023 175.077 -3.054 RESID 192 (I): CA 59.866 59.866 60.380 -0.514 RESID 192 (I): CB 38.634 38.634 36.763 1.871 RESID 192 (I): H 8.600 8.600 8.649 -0.049 RESID 193 (Y): N 123.373 123.373 126.533 -3.160 RESID 193 (Y): HA 4.842 4.842 5.111 -0.269 RESID 193 (Y): C 172.382 172.382 174.850 -2.468 RESID 193 (Y): CA 56.652 56.652 56.274 0.378 RESID 193 (Y): CB 42.325 42.325 42.856 -0.531 RESID 193 (Y): H 8.824 8.824 9.131 -0.307 RESID 194 (Y): N 117.887 117.887 122.308 -4.421 RESID 194 (Y): HA 5.531 5.531 4.830 0.701 RESID 194 (Y): C 172.598 172.598 175.203 -2.605 RESID 194 (Y): CA 55.513 55.513 56.802 -1.289 RESID 194 (Y): CB 40.378 40.378 38.904 1.474 RESID 194 (Y): H 9.007 9.007 8.872 0.135 RESID 195 (K): N 123.103 123.103 125.323 -2.220 RESID 195 (K): HA 5.191 5.191 5.226 -0.035 RESID 195 (K): C 172.668 172.668 174.993 -2.325 RESID 195 (K): CA 54.606 54.606 54.136 0.470 RESID 195 (K): CB 36.390 36.390 35.738 0.652 RESID 195 (K): H 9.183 9.183 7.866 1.317 RESID 196 (V): N 127.455 127.455 124.086 3.369 RESID 196 (V): HA 4.463 4.463 4.298 0.165 RESID 196 (V): C 176.096 176.096 177.269 -1.173 RESID 196 (V): CA 63.280 63.280 61.189 2.091 RESID 196 (V): CB 32.058 32.058 32.934 -0.876 RESID 196 (V): H 9.069 9.069 8.255 0.815 RESID 197 (I): N 122.707 122.707 121.755 0.952 RESID 197 (I): HA 4.559 4.559 4.129 0.430 RESID 197 (I): C 172.052 172.052 175.562 -3.510 RESID 197 (I): CA 61.542 61.542 62.926 -1.384 RESID 197 (I): CB 39.597 39.597 38.069 1.528 RESID 197 (I): H 8.640 8.640 8.624 0.016 RESID 198 (K): N 121.505 121.505 117.583 3.922 RESID 198 (K): HA 4.540 4.540 4.497 0.043 RESID 198 (K): C 169.146 169.146 174.333 -5.187 RESID 198 (K): CA 54.808 54.808 53.842 0.966 RESID 198 (K): CB 35.295 35.295 34.858 0.437 RESID 198 (K): H 7.667 7.667 7.554 0.113 RESID 199 (D): N 118.530 118.530 119.698 -1.168 RESID 199 (D): HA 4.624 4.624 4.465 0.159 RESID 199 (D): C 173.737 173.737 175.371 -1.634 RESID 199 (D): CA 55.834 55.834 54.660 1.174 RESID 199 (D): CB 40.823 40.823 40.572 0.251 RESID 199 (D): H 8.183 8.183 8.381 -0.198 RESID 200 (I): N 124.517 124.517 122.493 2.024 RESID 200 (I): HA 4.196 4.196 4.450 -0.254 RESID 200 (I): C 172.934 172.934 174.608 -1.674 RESID 200 (I): CA 61.457 61.457 59.627 1.830 RESID 200 (I): CB 41.101 41.101 40.880 0.221 RESID 200 (I): H 8.867 8.867 7.701 1.166 RESID 201 (E): N 126.092 126.092 128.829 -2.737 RESID 201 (E): HA 4.531 4.531 4.426 0.104 RESID 201 (E): C 170.707 170.707 174.794 -4.087 RESID 201 (E): CA 53.819 53.819 54.896 -1.077 RESID 201 (E): CB 29.076 29.076 28.961 0.115 RESID 201 (E): H 8.614 8.614 8.746 -0.132 RESID 202 (P): HA 3.721 3.721 4.279 -0.558 RESID 202 (P): C 175.467 175.467 176.712 -1.245 RESID 202 (P): CA 63.251 63.251 63.822 -0.570 RESID 202 (P): CB 30.901 30.901 32.088 -1.187 RESID 203 (G): N 110.177 110.177 107.737 2.440 RESID 203 (G): C 171.585 171.585 172.787 -1.202 RESID 203 (G): CA 45.220 45.220 45.150 0.070 RESID 203 (G): H 8.901 8.901 8.844 0.057 RESID 204 (E): N 119.732 119.732 119.969 -0.237 RESID 204 (E): HA 4.855 4.855 4.809 0.046 RESID 204 (E): C 172.035 172.035 174.415 -2.380 RESID 204 (E): CA 55.747 55.747 54.538 1.209 RESID 204 (E): CB 31.856 31.856 32.359 -0.503 RESID 204 (E): H 7.792 7.792 7.703 0.089 RESID 205 (E): N 124.742 124.742 125.930 -1.188 RESID 205 (E): HA 3.550 3.550 4.840 -1.290 RESID 205 (E): C 173.941 173.941 174.868 -0.927 RESID 205 (E): CA 56.032 56.032 55.015 1.017 RESID 205 (E): CB 28.944 28.944 31.007 -2.063 RESID 205 (E): H 7.828 7.828 8.767 -0.939 RESID 206 (L): N 130.316 130.316 126.028 4.288 RESID 206 (L): HA 4.338 4.338 4.658 -0.320 RESID 206 (L): C 171.987 171.987 174.830 -2.843 RESID 206 (L): CA 56.335 56.335 53.336 2.999 RESID 206 (L): CB 41.774 41.774 42.450 -0.676 RESID 206 (L): H 8.901 8.901 8.563 0.338 RESID 207 (L): N 124.376 124.376 123.946 0.430 RESID 207 (L): HA 5.718 5.718 4.874 0.844 RESID 207 (L): CA 53.666 53.666 53.709 -0.043 RESID 207 (L): CB 48.044 48.044 43.494 4.550 RESID 207 (L): H 9.386 9.386 8.260 1.126 RESID 208 (V): N 122.377 122.377 119.885 2.492 RESID 208 (V): HA 4.922 4.922 4.324 0.598 RESID 208 (V): C 173.067 173.067 174.018 -0.951 RESID 208 (V): CA 58.885 58.885 59.438 -0.553 RESID 208 (V): CB 35.485 35.485 35.741 -0.256 RESID 208 (V): H 8.586 8.586 8.150 0.436 RESID 209 (H): N 121.738 121.738 123.234 -1.496 RESID 209 (H): HA 4.669 4.669 4.889 -0.220 RESID 209 (H): CA 57.335 57.335 54.764 2.571 RESID 209 (H): CB 33.049 33.049 27.866 5.183 RESID 209 (H): H 7.493 7.493 8.633 -1.140 RESID 210 (V): N 122.649 122.649 124.119 -1.470 RESID 210 (V): HA 4.126 4.126 4.287 -0.161 RESID 210 (V): CA 61.717 61.717 59.134 2.583 RESID 210 (V): CB 33.667 33.667 35.881 -2.214 RESID 210 (V): H 7.818 7.818 8.327 -0.509 RESID 211 (K): N 125.347 125.347 124.863 0.484 RESID 211 (K): HA 4.203 4.203 3.814 0.389 RESID 211 (K): C 173.651 173.651 178.091 -4.440 RESID 211 (K): CA 56.847 56.847 60.631 -3.784 RESID 211 (K): CB 33.181 33.181 32.414 0.767 RESID 211 (K): H 8.472 8.472 8.816 -0.344 RESID 212 (E): N 122.227 122.227 115.261 6.966 RESID 212 (E): HA 4.219 4.219 4.386 -0.167 RESID 212 (E): C 174.153 174.153 176.237 -2.084 RESID 212 (E): CA 57.040 57.040 56.051 0.989 RESID 212 (E): CB 30.321 30.321 29.937 0.384 RESID 212 (E): H 8.540 8.540 8.414 0.126 RESID 213 (G): N 109.660 109.660 107.406 2.254 RESID 213 (G): C 170.776 170.776 172.755 -1.979 RESID 213 (G): CA 45.483 45.483 45.489 -0.006 RESID 213 (G): H 8.331 8.331 8.258 0.073 RESID 214 (V): N 118.747 118.747 121.831 -3.084 RESID 214 (V): HA 4.034 4.034 4.168 -0.134 RESID 214 (V): C 172.551 172.551 174.390 -1.839 RESID 214 (V): CA 62.180 62.180 63.188 -1.008 RESID 214 (V): CB 33.058 33.058 32.695 0.363 RESID 214 (V): H 7.622 7.622 8.183 -0.561 RESID 215 (Y): N 124.188 124.188 118.116 6.072 RESID 215 (Y): HA 4.841 4.841 4.695 0.146 RESID 215 (Y): C 171.523 171.523 173.663 -2.140 RESID 215 (Y): CA 55.538 55.538 60.450 -4.912 RESID 215 (Y): CB 38.556 38.556 37.104 1.452 RESID 215 (Y): H 8.234 8.234 8.364 -0.130 RESID 216 (P): HA 4.396 4.396 4.146 0.250 RESID 216 (P): C 173.693 173.693 177.723 -4.030 RESID 216 (P): CA 63.337 63.337 65.478 -2.141 RESID 216 (P): CB 32.156 32.156 31.732 0.424 RESID 217 (L): N 121.790 121.790 117.766 4.024 RESID 217 (L): HA 4.269 4.269 4.262 0.007 RESID 217 (L): C 175.250 175.250 177.326 -2.076 RESID 217 (L): CA 55.794 55.794 55.521 0.273 RESID 217 (L): CB 42.285 42.285 42.628 -0.343 RESID 217 (L): H 8.181 8.181 8.214 -0.033 RESID 218 (G): N 109.749 109.749 106.116 3.633 RESID 218 (G): C 171.426 171.426 174.245 -2.819 RESID 218 (G): CA 45.467 45.467 44.777 0.690 RESID 218 (G): H 8.430 8.430 7.822 0.608 RESID 219 (T): N 113.890 113.890 116.979 -3.089 RESID 219 (T): HA 4.129 4.129 4.436 -0.307 RESID 219 (T): C 171.502 171.502 173.186 -1.684 RESID 219 (T): CA 61.997 61.997 62.239 -0.242 RESID 219 (T): CB 70.147 70.147 69.209 0.938 RESID 219 (T): H 7.926 7.926 8.340 -0.414 RESID 220 (V): N 124.217 124.217 124.500 -0.283 RESID 220 (V): HA 4.345 4.345 4.769 -0.424 RESID 220 (V): C 171.356 171.356 175.036 -3.680 RESID 220 (V): CA 59.847 59.847 58.786 1.061 RESID 220 (V): CB 32.863 32.863 32.245 0.618 RESID 220 (V): H 8.189 8.189 7.820 0.369 RESID 221 (P): HA 4.529 4.529 4.386 0.143 RESID 221 (P): CA 61.629 61.629 65.413 -3.784 RESID 221 (P): CB 31.107 31.107 30.252 0.855 RESID 222 (P): HA 4.401 4.401 4.336 0.065 RESID 222 (P): C 174.879 174.879 176.812 -1.933 RESID 222 (P): CA 63.236 63.236 63.267 -0.031 RESID 222 (P): CB 32.283 32.283 32.032 0.251 RESID 223 (G): N 108.858 108.858 106.496 2.362 RESID 223 (G): C 171.515 171.515 173.121 -1.606 RESID 223 (G): CA 45.372 45.372 44.220 1.152 RESID 223 (G): H 8.399 8.399 7.353 1.046 RESID 224 (L): N 121.511 121.511 120.437 1.074 RESID 224 (L): HA 4.355 4.355 4.335 0.020 RESID 224 (L): C 174.390 174.390 177.623 -3.233 RESID 224 (L): CA 55.296 55.296 56.839 -1.543 RESID 224 (L): CB 42.614 42.614 41.974 0.640 RESID 224 (L): H 8.077 8.077 8.216 -0.139 RESID 225 (D): N 121.091 121.091 117.008 4.083 RESID 225 (D): HA 4.604 4.604 4.641 -0.037 RESID 225 (D): C 172.452 172.452 176.315 -3.863 RESID 225 (D): CA 54.462 54.462 54.876 -0.414 RESID 225 (D): CB 41.353 41.353 41.145 0.208 RESID 225 (D): H 8.411 8.411 8.455 -0.044 N HA C CA CB H RESID 53 (G): 1.374 ----- -1.227 0.527 ----- 0.843 RESID 54 (F): 0.287 -0.173 -2.149 -0.252 -1.337 -0.133 RESID 55 (P): ----- 0.026 -2.332 0.747 0.449 ----- RESID 56 (T): -7.608 -0.114 -2.174 0.532 1.797 -0.330 RESID 57 (S): -7.737 -0.195 -2.162 -0.154 1.956 -0.051 RESID 58 (E): 0.053 -0.283 -1.942 0.825 0.057 0.359 RESID 59 (D): 0.800 -0.084 -2.377 0.029 0.115 0.199 RESID 60 (F): 4.623 -0.352 -2.517 1.536 -1.301 0.068 RESID 61 (T): 2.837 -0.065 -3.443 0.980 1.054 -0.230 RESID 62 (P): ----- -0.161 -2.892 0.353 0.033 ----- RESID 63 (K): -2.457 0.120 -3.792 -2.032 1.085 -0.236 RESID 64 (E): 3.637 -0.161 -2.012 0.871 1.895 0.147 RESID 65 (G): 2.653 ----- -2.374 -0.338 ----- 0.944 RESID 66 (S): 0.092 0.284 -2.413 -2.510 1.595 -0.091 RESID 67 (P): ----- 0.132 -1.638 0.759 -0.710 ----- RESID 68 (Y): 0.983 0.177 -4.009 -1.431 0.316 0.294 RESID 69 (E): 3.110 0.050 -4.140 -1.245 2.113 -0.433 RESID 70 (A): 2.700 0.051 -2.927 0.770 -0.608 0.383 RESID 71 (P): ----- 0.254 -2.922 -1.711 0.079 ----- RESID 72 (V): 5.289 -0.144 -2.936 -0.224 1.008 0.283 RESID 73 (Y): 6.474 -0.109 -2.746 1.217 0.385 0.815 RESID 74 (I): 4.578 0.139 -4.294 -1.135 0.689 -0.389 RESID 75 (P): ----- -0.245 -2.303 -0.223 0.644 ----- RESID 76 (E): 0.686 -0.158 -2.247 0.482 0.008 0.629 RESID 77 (D): 2.117 -0.233 -2.561 0.342 -0.568 -0.127 RESID 78 (I): 2.466 -0.053 -2.823 0.423 1.679 0.117 RESID 79 (P): ----- -0.208 -2.722 0.206 -0.399 ----- RESID 80 (I): 3.227 -0.397 -3.165 0.429 3.060 0.091 RESID 81 (P): ----- -0.230 -4.808 0.913 0.113 ----- RESID 82 (A): -4.674 0.331 -2.956 -0.520 0.219 -0.440 RESID 83 (D): -3.806 0.041 -4.825 -2.686 -0.079 -0.092 RESID 84 (F): 2.074 0.543 -4.484 -0.074 2.731 0.526 RESID 85 (E): -8.151 -0.013 -2.917 0.016 0.008 -0.154 RESID 86 (L): -4.408 1.043 -1.998 -1.385 -0.102 -0.118 RESID 87 (R): -6.709 -0.201 -2.051 0.213 -0.209 -0.038 RESID 88 (E): -0.849 -0.380 -2.535 1.379 0.800 0.027 RESID 89 (S): 0.290 -0.798 ----- -1.788 -0.501 0.428 RESID 90 (S): ----- ----- -2.033 3.719 -0.192 0.953 RESID 91 (I): 10.598 ----- ----- -2.857 -1.881 0.728 RESID 92 (P): ----- 0.089 -1.341 0.302 0.442 ----- RESID 93 (G): 0.498 ----- -1.240 0.708 ----- 0.058 RESID 94 (A): -0.772 -1.140 -1.088 3.153 -0.173 0.464 RESID 95 (G): -2.051 ----- -3.016 -1.425 ----- 0.258 RESID 96 (L): 2.829 -0.355 -2.444 0.609 1.836 1.142 RESID 97 (G): 4.064 ----- -3.162 -1.592 ----- 0.606 RESID 98 (V): 5.128 0.004 -3.238 2.555 -0.753 0.888 RESID 99 (W): 1.835 -0.234 -2.074 -0.365 0.438 0.082 RESID 100 (A): -3.859 0.129 0.514 1.126 0.204 -0.125 RESID 101 (K): -2.608 -0.063 -3.438 0.406 -0.740 0.058 RESID 102 (R): -0.125 0.023 -4.955 -0.139 0.026 0.207 RESID 103 (K): -3.268 0.128 -0.902 0.545 1.544 -0.209 RESID 104 (M): 3.053 -0.439 -2.834 -0.954 -0.365 1.376 RESID 105 (E): 3.910 -0.251 -1.457 0.068 -0.241 0.140 RESID 106 (A): 0.079 -0.400 -2.916 -0.120 -0.828 -0.063 RESID 107 (G): 1.120 ----- -1.822 -0.106 ----- 0.458 RESID 108 (E): 0.819 -0.220 -2.898 3.370 -0.258 0.351 RESID 109 (R): -0.429 0.036 -2.665 0.055 1.702 0.115 RESID 110 (L): 1.430 0.203 -4.843 0.217 2.404 0.343 RESID 111 (G): 2.374 ----- -2.949 -1.458 ----- 0.666 RESID 112 (P): ----- -0.846 ----- 0.386 3.110 ----- RESID 113 (C): -4.498 0.198 -2.733 -1.931 -0.031 0.376 RESID 114 (V): 6.415 -0.139 ----- 1.418 -1.621 0.828 RESID 115 (V): -1.665 0.019 -2.468 -1.554 0.718 -0.662 RESID 116 (V): 12.857 -0.231 -2.261 1.309 0.952 0.689 RESID 117 (P): ----- -0.600 -4.777 -1.245 -0.305 ----- RESID 118 (R): 2.109 0.121 -4.338 -1.877 2.285 0.197 RESID 119 (A): 5.724 -0.346 -2.184 0.799 2.356 0.314 RESID 120 (A): 0.514 0.144 -2.738 -1.813 -0.100 0.310 RESID 121 (A): 4.663 -0.199 -2.595 -0.394 -0.562 -0.220 RESID 122 (K): 1.402 -0.219 -2.905 -0.171 -0.736 0.030 RESID 123 (E): 6.546 -0.388 -2.409 -0.074 -0.817 -0.020 RESID 124 (T): -1.475 -0.214 -2.438 0.216 0.758 -0.033 RESID 125 (D): 0.393 -0.051 -3.643 -1.581 -0.227 0.651 RESID 126 (F): 2.803 -0.157 -2.702 -0.841 -0.963 -0.306 RESID 127 (G): 3.021 ----- -4.615 -0.468 ----- -0.367 RESID 128 (W): 1.898 0.201 -2.401 -1.477 1.248 -0.805 RESID 129 (E): 6.054 -0.049 -3.414 0.823 0.832 1.046 RESID 130 (Q): 3.720 -0.431 -2.573 0.353 -2.295 0.833 RESID 131 (I): 6.795 -0.387 -1.088 1.394 -1.062 -0.605 RESID 132 (L): 7.789 -0.211 -1.246 0.657 -2.277 0.231 RESID 133 (T): 1.184 -0.355 -2.184 -0.139 0.802 0.151 RESID 134 (D): 2.763 -0.000 -1.222 1.413 0.871 0.537 RESID 135 (V): -2.652 0.119 -2.832 -0.112 1.192 -0.358 RESID 136 (E): 4.209 0.206 -3.573 -2.223 1.663 0.235 RESID 137 (V): 8.789 -0.252 -1.978 0.357 1.233 0.070 RESID 138 (S): 4.667 -0.483 -2.751 1.282 -0.613 0.607 RESID 139 (P): ----- -0.121 -2.173 0.992 0.662 ----- RESID 140 (Q): -2.963 0.159 -3.905 -1.073 0.455 0.222 RESID 141 (E): 6.367 0.373 -1.680 -1.377 1.591 -0.314 RESID 142 (G): 5.000 ----- -1.825 0.912 ----- 0.422 RESID 143 (C): 1.125 -0.324 -2.377 2.177 -2.642 -0.179 RESID 144 (I): 1.067 0.062 -2.325 1.077 2.239 -0.432 RESID 145 (T): -0.229 -0.020 -2.721 -0.464 0.612 -0.249 RESID 146 (K): -1.057 -0.096 -3.144 -0.174 -0.304 -0.289 RESID 147 (I): 3.179 0.206 -2.211 -0.645 0.623 0.155 RESID 148 (S): 2.684 -0.332 -1.411 1.251 -1.622 -0.013 RESID 149 (E): 3.714 -0.518 -2.318 1.519 -0.715 -0.057 RESID 150 (D): -4.842 0.062 -3.121 -1.978 -0.394 -0.521 RESID 151 (L): 5.390 -0.236 -0.841 0.656 -0.828 0.229 RESID 152 (G): 2.722 ----- -2.667 0.735 ----- 0.049 RESID 153 (S): 0.237 -0.230 -2.471 -0.432 0.499 -0.024 RESID 154 (E): 2.105 -0.165 -1.326 1.934 -0.531 0.475 RESID 155 (K): 2.324 -0.017 -0.196 1.584 2.085 0.433 RESID 156 (F): 2.262 -0.180 -2.973 1.618 -3.267 0.511 RESID 157 (C): -2.768 -0.370 -3.774 -0.598 2.434 -0.750 RESID 158 (V): -3.482 0.414 -4.185 -3.110 1.069 -0.198 RESID 159 (D): 5.288 0.006 -2.429 -0.761 -0.075 -0.170 RESID 160 (A): 7.161 -0.204 -1.930 0.738 -0.557 0.481 RESID 161 (N): -3.735 -0.377 -2.146 0.407 1.479 -0.268 RESID 162 (Q): 1.839 0.024 -2.022 -1.662 -0.275 0.269 RESID 163 (A): 3.513 -1.114 -1.638 2.192 -2.290 0.736 RESID 164 (G): -2.650 ----- -2.076 1.301 ----- -0.290 RESID 165 (A): 0.506 0.043 -2.940 -0.510 -0.019 0.694 RESID 166 (G): 0.827 ----- -3.633 -0.861 ----- 0.010 RESID 167 (S): -2.263 -0.010 -3.110 -1.329 0.662 -0.252 RESID 168 (W): 3.578 -0.272 -3.615 -0.066 -0.467 -0.206 RESID 169 (L): -0.897 -0.130 -2.764 1.034 0.523 -0.066 RESID 170 (K): -0.085 -0.006 -3.691 0.210 0.415 -0.475 RESID 171 (Y): 0.538 -0.257 -3.929 0.103 -0.595 0.181 RESID 172 (I): -2.859 -0.297 -0.802 1.761 0.935 -0.298 RESID 173 (R): 2.795 -0.440 ----- ----- ----- 1.588 RESID 174 (V): -1.295 0.421 -2.218 -1.567 -0.007 -0.634 RESID 175 (A): 0.549 -0.030 -1.564 0.193 0.689 0.184 RESID 176 (C): -0.517 -0.003 -1.901 0.810 1.338 0.589 RESID 177 (S): -2.069 -0.065 -1.944 -1.081 0.212 -0.006 RESID 178 (C): ----- -0.447 ----- 0.884 -1.143 0.177 RESID 179 (D): -0.496 -0.055 ----- 0.475 0.457 -0.140 RESID 180 (D): -1.874 -0.079 -2.556 -0.247 1.279 -0.835 RESID 181 (Q): -1.583 -0.481 -2.177 0.189 -0.152 -0.412 RESID 182 (N): -3.621 -0.142 ----- 1.226 0.747 0.443 RESID 183 (L): 2.590 0.087 ----- -0.200 3.772 0.382 RESID 184 (T): -0.481 -0.554 -2.611 -0.306 -0.139 0.927 RESID 185 (M): -2.305 0.487 -1.347 1.639 -0.923 0.074 RESID 186 (C): -0.883 0.109 -3.623 -1.477 -0.325 0.277 RESID 187 (Q): -1.981 0.056 -1.988 0.044 0.140 0.132 RESID 188 (I): -0.680 -0.188 -2.839 2.143 1.816 -0.004 RESID 189 (S): 0.926 -0.109 ----- -0.028 -0.524 -0.145 RESID 190 (E): 0.001 0.086 -1.440 -0.050 -0.107 -0.031 RESID 191 (Q): 1.459 -0.005 -2.498 0.957 0.923 0.404 RESID 192 (I): -2.524 0.456 -3.054 -0.514 1.871 -0.049 RESID 193 (Y): -3.160 -0.269 -2.468 0.378 -0.531 -0.307 RESID 194 (Y): -4.421 0.701 -2.605 -1.289 1.474 0.135 RESID 195 (K): -2.220 -0.035 -2.325 0.470 0.652 1.317 RESID 196 (V): 3.369 0.165 -1.173 2.091 -0.876 0.815 RESID 197 (I): 0.952 0.430 -3.510 -1.384 1.528 0.016 RESID 198 (K): 3.922 0.043 -5.187 0.966 0.437 0.113 RESID 199 (D): -1.168 0.159 -1.634 1.174 0.251 -0.198 RESID 200 (I): 2.024 -0.254 -1.674 1.830 0.221 1.166 RESID 201 (E): -2.737 0.104 -4.087 -1.077 0.115 -0.132 RESID 202 (P): ----- -0.558 -1.245 -0.570 -1.187 ----- RESID 203 (G): 2.440 ----- -1.202 0.070 ----- 0.057 RESID 204 (E): -0.237 0.046 -2.380 1.209 -0.503 0.089 RESID 205 (E): -1.188 -1.290 -0.927 1.017 -2.063 -0.939 RESID 206 (L): 4.288 -0.320 -2.843 2.999 -0.676 0.338 RESID 207 (L): 0.430 0.844 ----- -0.043 4.550 1.126 RESID 208 (V): 2.492 0.598 -0.951 -0.553 -0.256 0.436 RESID 209 (H): -1.496 -0.220 ----- 2.571 5.183 -1.140 RESID 210 (V): -1.470 -0.161 ----- 2.583 -2.214 -0.509 RESID 211 (K): 0.484 0.389 -4.440 -3.784 0.767 -0.344 RESID 212 (E): 6.966 -0.167 -2.084 0.989 0.384 0.126 RESID 213 (G): 2.254 ----- -1.979 -0.006 ----- 0.073 RESID 214 (V): -3.084 -0.134 -1.839 -1.008 0.363 -0.561 RESID 215 (Y): 6.072 0.146 -2.140 -4.912 1.452 -0.130 RESID 216 (P): ----- 0.250 -4.030 -2.141 0.424 ----- RESID 217 (L): 4.024 0.007 -2.076 0.273 -0.343 -0.033 RESID 218 (G): 3.633 ----- -2.819 0.690 ----- 0.608 RESID 219 (T): -3.089 -0.307 -1.684 -0.242 0.938 -0.414 RESID 220 (V): -0.283 -0.424 -3.680 1.061 0.618 0.369 RESID 221 (P): ----- 0.143 ----- -3.784 0.855 ----- RESID 222 (P): ----- 0.065 -1.933 -0.031 0.251 ----- RESID 223 (G): 2.362 ----- -1.606 1.152 ----- 1.046 RESID 224 (L): 1.074 0.020 -3.233 -1.543 0.640 -0.139 RESID 225 (D): 4.083 -0.037 -3.863 -0.414 0.208 -0.044 DATA CS_STAT_INFO N RMS: 3.622 ppm Count: 156 Average Difference: -1.029 +/- 3.484 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 188 Average Difference: 0.061 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 2.751 ppm Count: 160 Average Difference: 2.565 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.363 ppm Count: 173 Average Difference: -0.046 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 157 Average Difference: -0.345 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 158 Average Difference: -0.134 +/- 0.475 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 52 (S): HA 4.430 4.430 4.725 -0.295 RESID 52 (S): C 172.144 172.144 174.598 -2.454 RESID 52 (S): CA 58.527 58.527 57.490 1.037 RESID 52 (S): CB 63.946 63.946 63.569 0.377 RESID 53 (G): N 110.774 110.774 112.984 -2.210 RESID 53 (G): C 170.744 170.744 174.042 -3.298 RESID 53 (G): CA 45.110 45.110 44.756 0.354 RESID 53 (G): H 8.471 8.471 8.521 -0.050 RESID 54 (F): N 120.775 120.775 120.487 0.288 RESID 54 (F): HA 4.640 4.640 4.458 0.182 RESID 54 (F): C 171.437 171.437 175.885 -4.448 RESID 54 (F): CA 55.790 55.790 59.495 -3.705 RESID 54 (F): CB 39.224 39.224 37.756 1.468 RESID 54 (F): H 8.047 8.047 8.460 -0.413 RESID 55 (P): HA 4.479 4.479 4.711 -0.232 RESID 55 (P): C 174.390 174.390 176.231 -1.841 RESID 55 (P): CA 63.452 63.452 62.712 0.740 RESID 55 (P): CB 32.207 32.207 29.507 2.700 RESID 56 (T): N 113.925 113.925 116.483 -2.558 RESID 56 (T): HA 4.340 4.340 4.095 0.245 RESID 56 (T): C 172.146 172.146 175.165 -3.019 RESID 56 (T): CA 61.752 61.752 65.285 -3.533 RESID 56 (T): CB 70.179 70.179 68.918 1.261 RESID 56 (T): H 8.264 8.264 8.089 0.175 RESID 57 (S): N 117.375 117.375 117.472 -0.097 RESID 57 (S): HA 4.438 4.438 4.362 0.076 RESID 57 (S): C 172.095 172.095 173.892 -1.797 RESID 57 (S): CA 58.676 58.676 58.187 0.489 RESID 57 (S): CB 63.957 63.957 63.532 0.425 RESID 57 (S): H 8.323 8.323 8.300 0.023 RESID 58 (E): N 122.504 122.504 128.426 -5.922 RESID 58 (E): HA 4.233 4.233 4.139 0.094 RESID 58 (E): C 173.336 173.336 175.648 -2.312 RESID 58 (E): CA 56.854 56.854 57.072 -0.218 RESID 58 (E): CB 30.463 30.463 29.656 0.807 RESID 58 (E): H 8.449 8.449 8.683 -0.234 RESID 59 (D): N 120.563 120.563 125.827 -5.264 RESID 59 (D): HA 4.521 4.521 4.604 -0.083 RESID 59 (D): C 173.225 173.225 175.234 -2.009 RESID 59 (D): CA 54.406 54.406 53.501 0.905 RESID 59 (D): CB 41.335 41.335 40.669 0.666 RESID 59 (D): H 8.167 8.167 8.230 -0.063 RESID 60 (F): N 120.793 120.793 118.893 1.900 RESID 60 (F): HA 4.626 4.626 4.121 0.505 RESID 60 (F): C 172.838 172.838 174.693 -1.855 RESID 60 (F): CA 57.735 57.735 58.255 -0.520 RESID 60 (F): CB 39.727 39.727 38.492 1.235 RESID 60 (F): H 8.088 8.088 7.846 0.242 RESID 61 (T): N 119.640 119.640 117.453 2.187 RESID 61 (T): HA 4.491 4.491 4.651 -0.160 RESID 61 (T): C 169.676 169.676 172.718 -3.042 RESID 61 (T): CA 59.981 59.981 59.641 0.340 RESID 61 (T): CB 70.028 70.028 69.426 0.602 RESID 61 (T): H 8.018 8.018 8.092 -0.074 RESID 62 (P): HA 4.329 4.329 4.501 -0.172 RESID 62 (P): C 174.240 174.240 175.703 -1.463 RESID 62 (P): CA 63.183 63.183 63.046 0.137 RESID 62 (P): CB 32.342 32.342 32.439 -0.097 RESID 63 (K): N 122.264 122.264 125.803 -3.539 RESID 63 (K): HA 4.272 4.272 4.243 0.029 RESID 63 (K): C 174.038 174.038 176.482 -2.444 RESID 63 (K): CA 56.222 56.222 56.422 -0.200 RESID 63 (K): CB 33.296 33.296 31.387 1.909 RESID 63 (K): H 8.444 8.444 8.662 -0.218 RESID 64 (E): N 122.351 122.351 124.548 -2.197 RESID 64 (E): HA 4.258 4.258 4.290 -0.032 RESID 64 (E): C 174.233 174.233 176.742 -2.509 RESID 64 (E): CA 56.873 56.873 55.649 1.224 RESID 64 (E): CB 30.414 30.414 28.346 2.068 RESID 64 (E): H 8.480 8.480 8.193 0.287 RESID 65 (G): N 110.469 110.469 111.257 -0.788 RESID 65 (G): C 171.200 171.200 174.406 -3.206 RESID 65 (G): CA 45.165 45.165 45.132 0.033 RESID 65 (G): H 8.469 8.469 7.911 0.558 RESID 66 (S): N 116.744 116.744 122.480 -5.736 RESID 66 (S): HA 4.764 4.764 4.516 0.248 RESID 66 (S): C 170.460 170.460 173.479 -3.019 RESID 66 (S): CA 56.478 56.478 56.692 -0.214 RESID 66 (S): CB 63.693 63.693 63.696 -0.003 RESID 66 (S): H 8.201 8.201 8.318 -0.117 RESID 67 (P): HA 4.386 4.386 4.611 -0.225 RESID 67 (P): C 173.857 173.857 175.948 -2.091 RESID 67 (P): CA 63.281 63.281 62.231 1.050 RESID 67 (P): CB 32.098 32.098 32.350 -0.252 RESID 68 (Y): N 120.095 120.095 116.897 3.198 RESID 68 (Y): HA 4.492 4.492 4.272 0.220 RESID 68 (Y): C 172.715 172.715 175.649 -2.934 RESID 68 (Y): CA 58.093 58.093 58.219 -0.126 RESID 68 (Y): CB 39.015 39.015 36.729 2.286 RESID 68 (Y): H 8.082 8.082 8.184 -0.102 RESID 69 (E): N 123.930 123.930 126.037 -2.107 RESID 69 (E): HA 4.215 4.215 4.157 0.058 RESID 69 (E): C 172.254 172.254 176.218 -3.964 RESID 69 (E): CA 55.675 55.675 56.730 -1.056 RESID 69 (E): CB 31.093 31.093 30.328 0.765 RESID 69 (E): H 7.923 7.923 8.908 -0.985 RESID 70 (A): N 127.077 127.077 125.059 2.018 RESID 70 (A): HA 4.451 4.451 4.221 0.230 RESID 70 (A): C 172.765 172.765 176.648 -3.883 RESID 70 (A): CA 50.567 50.567 50.379 0.188 RESID 70 (A): CB 18.263 18.263 18.295 -0.032 RESID 70 (A): H 8.181 8.181 8.063 0.118 RESID 71 (P): HA 4.359 4.359 4.310 0.049 RESID 71 (P): C 173.821 173.821 176.917 -3.096 RESID 71 (P): CA 62.961 62.961 64.218 -1.257 RESID 71 (P): CB 32.176 32.176 31.913 0.262 RESID 72 (V): N 120.354 120.354 114.641 5.713 RESID 72 (V): HA 4.016 4.016 4.045 -0.029 RESID 72 (V): C 172.842 172.842 175.813 -2.971 RESID 72 (V): CA 62.143 62.143 62.641 -0.498 RESID 72 (V): CB 33.027 33.027 31.739 1.288 RESID 72 (V): H 8.086 8.086 7.727 0.359 RESID 73 (Y): N 125.130 125.130 119.395 5.735 RESID 73 (Y): HA 4.618 4.618 4.522 0.096 RESID 73 (Y): C 171.991 171.991 175.165 -3.174 RESID 73 (Y): CA 57.616 57.616 56.977 0.639 RESID 73 (Y): CB 39.321 39.321 38.518 0.803 RESID 73 (Y): H 8.282 8.282 7.621 0.661 RESID 74 (I): N 126.556 126.556 122.562 3.994 RESID 74 (I): HA 4.371 4.371 4.302 0.069 RESID 74 (I): C 171.383 171.383 175.171 -3.788 RESID 74 (I): CA 58.034 58.034 58.694 -0.660 RESID 74 (I): CB 38.997 38.997 38.861 0.136 RESID 74 (I): H 8.070 8.070 8.540 -0.470 RESID 75 (P): HA 4.200 4.200 4.392 -0.192 RESID 75 (P): C 174.350 174.350 177.002 -2.652 RESID 75 (P): CA 63.424 63.424 64.726 -1.302 RESID 75 (P): CB 32.296 32.296 31.720 0.576 RESID 76 (E): N 120.037 120.037 119.029 1.008 RESID 76 (E): HA 4.190 4.190 4.202 -0.012 RESID 76 (E): C 173.531 173.531 176.337 -2.806 RESID 76 (E): CA 57.027 57.027 57.848 -0.821 RESID 76 (E): CB 30.427 30.427 29.491 0.936 RESID 76 (E): H 8.437 8.437 8.160 0.277 RESID 77 (D): N 120.575 120.575 115.273 5.302 RESID 77 (D): HA 4.588 4.588 4.540 0.047 RESID 77 (D): C 173.044 173.044 175.524 -2.480 RESID 77 (D): CA 54.336 54.336 54.413 -0.077 RESID 77 (D): CB 41.020 41.020 41.305 -0.285 RESID 77 (D): H 8.335 8.335 8.138 0.197 RESID 78 (I): N 122.111 122.111 120.740 1.371 RESID 78 (I): HA 4.455 4.455 4.338 0.117 RESID 78 (I): C 171.247 171.247 174.417 -3.170 RESID 78 (I): CA 58.394 58.394 58.971 -0.577 RESID 78 (I): CB 39.184 39.184 37.349 1.835 RESID 78 (I): H 7.719 7.719 7.868 -0.149 RESID 79 (P): HA 4.463 4.463 4.670 -0.207 RESID 79 (P): C 173.022 173.022 176.091 -3.069 RESID 79 (P): CA 62.999 62.999 62.515 0.484 RESID 79 (P): CB 31.525 31.525 32.968 -1.443 RESID 80 (I): N 123.157 123.157 116.091 7.066 RESID 80 (I): HA 4.274 4.274 4.600 -0.326 RESID 80 (I): C 170.580 170.580 174.003 -3.423 RESID 80 (I): CA 57.508 57.508 56.947 0.561 RESID 80 (I): CB 41.706 41.706 38.206 3.500 RESID 80 (I): H 8.064 8.064 7.904 0.160 RESID 81 (P): HA 4.302 4.302 4.508 -0.206 RESID 81 (P): C 173.267 173.267 178.227 -4.960 RESID 81 (P): CA 63.302 63.302 62.605 0.697 RESID 81 (P): CB 32.515 32.515 32.360 0.155 RESID 82 (A): N 120.041 120.041 125.639 -5.598 RESID 82 (A): HA 4.109 4.109 3.878 0.231 RESID 82 (A): C 174.993 174.993 178.602 -3.609 RESID 82 (A): CA 54.203 54.203 54.500 -0.297 RESID 82 (A): CB 18.889 18.889 18.566 0.323 RESID 82 (A): H 8.198 8.198 8.619 -0.421 RESID 83 (D): N 112.789 112.789 116.109 -3.320 RESID 83 (D): HA 4.058 4.058 4.231 -0.173 RESID 83 (D): C 170.378 170.378 175.536 -5.158 RESID 83 (D): CA 54.467 54.467 56.578 -2.111 RESID 83 (D): CB 40.043 40.043 40.307 -0.264 RESID 83 (D): H 7.979 7.979 8.242 -0.263 RESID 84 (F): N 116.398 116.398 115.800 0.598 RESID 84 (F): HA 5.321 5.321 4.648 0.673 RESID 84 (F): C 170.082 170.082 174.012 -3.930 RESID 84 (F): CA 55.924 55.924 56.142 -0.218 RESID 84 (F): CB 43.805 43.805 42.189 1.616 RESID 84 (F): H 7.815 7.815 7.325 0.490 RESID 85 (E): N 114.685 114.685 118.782 -4.097 RESID 85 (E): HA 4.749 4.749 4.487 0.262 RESID 85 (E): C 171.666 171.666 174.245 -2.579 RESID 85 (E): CA 54.438 54.438 55.378 -0.940 RESID 85 (E): CB 33.788 33.788 33.208 0.580 RESID 85 (E): H 8.975 8.975 8.392 0.583 RESID 86 (L): N 123.010 123.010 127.866 -4.856 RESID 86 (L): HA 5.643 5.643 4.658 0.985 RESID 86 (L): C 174.140 174.140 174.807 -0.667 RESID 86 (L): CA 53.490 53.490 54.289 -0.799 RESID 86 (L): CB 43.065 43.065 43.991 -0.926 RESID 86 (L): H 8.676 8.676 8.611 0.065 RESID 87 (R): N 119.397 119.397 122.759 -3.362 RESID 87 (R): HA 4.443 4.443 4.524 -0.081 RESID 87 (R): C 173.059 173.059 174.405 -1.346 RESID 87 (R): CA 55.249 55.249 54.782 0.467 RESID 87 (R): CB 32.472 32.472 31.973 0.499 RESID 87 (R): H 8.625 8.625 8.266 0.359 RESID 88 (E): N 124.841 124.841 124.274 0.567 RESID 88 (E): HA 4.040 4.040 4.481 -0.441 RESID 88 (E): C 173.449 173.449 176.847 -3.398 RESID 88 (E): CA 59.203 59.203 57.305 1.898 RESID 88 (E): CB 30.222 30.222 29.968 0.254 RESID 88 (E): H 8.901 8.901 8.853 0.048 RESID 89 (S): N 120.127 120.127 119.768 0.359 RESID 89 (S): HA 3.839 3.839 4.792 -0.953 RESID 89 (S): CA 56.325 56.325 58.510 -2.185 RESID 89 (S): CB 63.971 63.971 65.414 -1.443 RESID 89 (S): H 9.243 9.243 8.419 0.824 RESID 90 (S): C 172.661 172.661 175.297 -2.636 RESID 90 (S): CA 60.661 60.661 58.333 2.328 RESID 90 (S): CB 64.349 64.349 63.911 0.438 RESID 90 (S): H 8.819 8.819 8.163 0.656 RESID 91 (I): N 128.603 128.603 118.644 9.959 RESID 91 (I): CA 56.852 56.852 59.882 -3.030 RESID 91 (I): CB 35.456 35.456 36.909 -1.453 RESID 91 (I): H 9.136 9.136 8.700 0.436 RESID 92 (P): HA 4.363 4.363 4.384 -0.021 RESID 92 (P): C 175.824 175.824 177.200 -1.376 RESID 92 (P): CA 64.222 64.222 63.907 0.315 RESID 92 (P): CB 31.742 31.742 31.470 0.272 RESID 93 (G): N 112.339 112.339 112.111 0.228 RESID 93 (G): C 172.267 172.267 174.069 -1.802 RESID 93 (G): CA 45.870 45.870 45.106 0.764 RESID 93 (G): H 8.867 8.867 8.762 0.105 RESID 94 (A): N 122.525 122.525 123.277 -0.752 RESID 94 (A): HA 4.183 4.183 4.778 -0.595 RESID 94 (A): C 174.910 174.910 175.668 -0.758 RESID 94 (A): CA 54.196 54.196 51.552 2.644 RESID 94 (A): CB 19.762 19.762 19.881 -0.120 RESID 94 (A): H 7.717 7.717 7.650 0.067 RESID 95 (G): N 105.191 105.191 106.849 -1.658 RESID 95 (G): C 170.989 170.989 173.142 -2.153 RESID 95 (G): CA 44.292 44.292 44.883 -0.591 RESID 95 (G): H 8.240 8.240 8.066 0.174 RESID 96 (L): N 123.649 123.649 119.723 3.926 RESID 96 (L): HA 4.108 4.108 4.396 -0.288 RESID 96 (L): C 173.988 173.988 176.700 -2.712 RESID 96 (L): CA 55.745 55.745 55.390 0.355 RESID 96 (L): CB 43.589 43.589 42.322 1.267 RESID 96 (L): H 8.738 8.738 7.713 1.025 RESID 97 (G): N 109.780 109.780 106.550 3.230 RESID 97 (G): C 169.167 169.167 172.542 -3.375 RESID 97 (G): CA 43.700 43.700 44.579 -0.879 RESID 97 (G): H 8.817 8.817 8.307 0.510 RESID 98 (V): N 118.981 118.981 116.143 2.838 RESID 98 (V): HA 4.758 4.758 4.963 -0.205 RESID 98 (V): C 171.337 171.337 174.519 -3.182 RESID 98 (V): CA 62.239 62.239 59.791 2.448 RESID 98 (V): CB 33.959 33.959 35.367 -1.407 RESID 98 (V): H 8.789 8.789 8.261 0.528 RESID 99 (W): N 127.030 127.030 126.040 0.990 RESID 99 (W): HA 5.021 5.021 5.221 -0.200 RESID 99 (W): C 173.710 173.710 176.087 -2.377 RESID 99 (W): CA 55.577 55.577 56.120 -0.543 RESID 99 (W): CB 30.688 30.688 29.603 1.085 RESID 99 (W): H 9.475 9.475 8.912 0.563 RESID 100 (A): N 124.398 124.398 127.758 -3.360 RESID 100 (A): HA 4.596 4.596 4.424 0.172 RESID 100 (A): C 177.712 177.712 177.342 0.370 RESID 100 (A): CA 53.541 53.541 52.370 1.171 RESID 100 (A): CB 19.977 19.977 19.279 0.698 RESID 100 (A): H 8.891 8.891 8.566 0.325 RESID 101 (K): N 120.235 120.235 123.539 -3.304 RESID 101 (K): HA 4.503 4.503 4.309 0.194 RESID 101 (K): C 172.284 172.284 175.673 -3.389 RESID 101 (K): CA 56.091 56.091 56.112 -0.021 RESID 101 (K): CB 32.425 32.425 32.360 0.065 RESID 101 (K): H 8.691 8.691 8.254 0.437 RESID 102 (R): N 116.561 116.561 116.554 0.007 RESID 102 (R): HA 4.602 4.602 4.612 -0.011 RESID 102 (R): C 169.909 169.909 175.090 -5.181 RESID 102 (R): CA 53.700 53.700 54.094 -0.394 RESID 102 (R): CB 32.645 32.645 32.684 -0.038 RESID 102 (R): H 7.701 7.701 7.373 0.328 RESID 103 (K): N 118.794 118.794 123.397 -4.603 RESID 103 (K): HA 4.626 4.626 4.357 0.269 RESID 103 (K): C 174.856 174.856 175.715 -0.859 RESID 103 (K): CA 56.208 56.208 55.869 0.339 RESID 103 (K): CB 33.104 33.104 31.059 2.045 RESID 103 (K): H 8.233 8.233 8.462 -0.229 RESID 104 (M): N 126.735 126.735 123.545 3.190 RESID 104 (M): HA 4.761 4.761 5.116 -0.355 RESID 104 (M): C 172.149 172.149 175.064 -2.915 RESID 104 (M): CA 53.856 53.856 55.029 -1.173 RESID 104 (M): CB 35.235 35.235 34.911 0.324 RESID 104 (M): H 9.428 9.428 7.902 1.526 RESID 105 (E): N 122.936 122.936 119.620 3.316 RESID 105 (E): HA 4.487 4.487 4.961 -0.474 RESID 105 (E): C 173.409 173.409 174.924 -1.515 RESID 105 (E): CA 54.831 54.831 54.471 0.360 RESID 105 (E): CB 32.214 32.214 32.854 -0.640 RESID 105 (E): H 9.056 9.056 9.695 -0.639 RESID 106 (A): N 122.378 122.378 122.386 -0.008 RESID 106 (A): HA 3.587 3.587 4.049 -0.462 RESID 106 (A): C 175.534 175.534 178.665 -3.131 RESID 106 (A): CA 53.751 53.751 53.495 0.256 RESID 106 (A): CB 17.499 17.499 18.388 -0.889 RESID 106 (A): H 8.491 8.491 8.566 -0.075 RESID 107 (G): N 111.815 111.815 111.329 0.486 RESID 107 (G): C 172.387 172.387 173.831 -1.444 RESID 107 (G): CA 44.818 44.818 44.852 -0.034 RESID 107 (G): H 8.969 8.969 8.448 0.521 RESID 108 (E): N 121.862 121.862 122.012 -0.150 RESID 108 (E): HA 4.209 4.209 4.437 -0.228 RESID 108 (E): C 172.323 172.323 175.160 -2.837 RESID 108 (E): CA 59.041 59.041 55.674 3.367 RESID 108 (E): CB 30.801 30.801 30.978 -0.177 RESID 108 (E): H 7.978 7.978 7.686 0.292 RESID 109 (R): N 120.380 120.380 121.229 -0.849 RESID 109 (R): HA 5.452 5.452 5.530 -0.078 RESID 109 (R): C 172.971 172.971 176.010 -3.039 RESID 109 (R): CA 54.884 54.884 54.525 0.359 RESID 109 (R): CB 34.180 34.180 32.771 1.409 RESID 109 (R): H 8.607 8.607 8.443 0.164 RESID 110 (L): N 122.879 122.879 122.998 -0.119 RESID 110 (L): HA 5.020 5.020 4.598 0.422 RESID 110 (L): C 172.972 172.972 175.938 -2.966 RESID 110 (L): CA 53.961 53.961 53.952 0.009 RESID 110 (L): CB 45.416 45.416 42.294 3.122 RESID 110 (L): H 9.389 9.389 8.917 0.472 RESID 111 (G): N 108.477 108.477 107.845 0.632 RESID 111 (G): C 168.520 168.520 171.316 -2.796 RESID 111 (G): CA 43.599 43.599 45.238 -1.639 RESID 111 (G): H 8.877 8.877 7.822 1.055 RESID 112 (P): HA 3.858 3.858 4.569 -0.711 RESID 112 (P): CA 62.473 62.473 62.218 0.255 RESID 112 (P): CB 35.305 35.305 32.021 3.284 RESID 113 (C): N 118.717 118.717 122.430 -3.713 RESID 113 (C): HA 4.290 4.290 4.207 0.083 RESID 113 (C): C 171.349 171.349 174.091 -2.742 RESID 113 (C): CA 58.331 58.331 59.336 -1.005 RESID 113 (C): CB 28.656 28.656 27.578 1.078 RESID 113 (C): H 8.701 8.701 7.814 0.887 RESID 114 (V): N 122.343 122.343 114.113 8.230 RESID 114 (V): HA 4.142 4.142 4.362 -0.220 RESID 114 (V): CA 62.188 62.188 60.506 1.682 RESID 114 (V): CB 32.921 32.921 30.996 1.925 RESID 114 (V): H 8.237 8.237 7.292 0.945 RESID 115 (V): N 123.058 123.058 118.074 4.984 RESID 115 (V): HA 4.139 4.139 4.118 0.021 RESID 115 (V): C 172.743 172.743 176.007 -3.264 RESID 115 (V): CA 61.879 61.879 61.178 0.701 RESID 115 (V): CB 33.370 33.370 29.500 3.870 RESID 115 (V): H 8.049 8.049 7.794 0.255 RESID 116 (V): N 124.810 124.810 117.692 7.118 RESID 116 (V): HA 4.390 4.390 3.915 0.475 RESID 116 (V): C 171.398 171.398 174.171 -2.773 RESID 116 (V): CA 59.689 59.689 62.196 -2.507 RESID 116 (V): CB 33.203 33.203 30.406 2.797 RESID 116 (V): H 8.253 8.253 7.668 0.585 RESID 117 (P): HA 4.354 4.354 4.835 -0.481 RESID 117 (P): C 173.835 173.835 177.624 -3.789 RESID 117 (P): CA 62.992 62.992 62.139 0.853 RESID 117 (P): CB 32.213 32.213 32.581 -0.368 RESID 118 (R): N 121.257 121.257 119.739 1.518 RESID 118 (R): HA 4.225 4.225 4.229 -0.004 RESID 118 (R): C 173.724 173.724 177.350 -3.626 RESID 118 (R): CA 56.202 56.202 58.594 -2.392 RESID 118 (R): CB 31.270 31.270 29.805 1.464 RESID 118 (R): H 8.287 8.287 8.712 -0.425 RESID 119 (A): N 124.909 124.909 121.567 3.342 RESID 119 (A): HA 4.240 4.240 4.325 -0.085 RESID 119 (A): C 174.636 174.636 176.203 -1.567 RESID 119 (A): CA 52.548 52.548 51.251 1.297 RESID 119 (A): CB 19.435 19.435 18.086 1.349 RESID 119 (A): H 8.344 8.344 8.221 0.123 RESID 120 (A): N 123.145 123.145 120.337 2.808 RESID 120 (A): HA 4.237 4.237 4.601 -0.364 RESID 120 (A): C 174.814 174.814 176.891 -2.077 RESID 120 (A): CA 52.503 52.503 51.038 1.464 RESID 120 (A): CB 19.607 19.607 19.921 -0.314 RESID 120 (A): H 8.144 8.144 7.238 0.906 RESID 121 (A): N 122.898 122.898 126.375 -3.477 RESID 121 (A): HA 4.276 4.276 3.937 0.339 RESID 121 (A): C 174.877 174.877 178.693 -3.816 RESID 121 (A): CA 52.526 52.526 54.336 -1.810 RESID 121 (A): CB 19.652 19.652 18.504 1.148 RESID 121 (A): H 8.175 8.175 8.125 0.050 RESID 122 (K): N 120.199 120.199 117.428 2.771 RESID 122 (K): HA 4.288 4.288 4.401 -0.113 RESID 122 (K): C 174.079 174.079 178.230 -4.151 RESID 122 (K): CA 56.340 56.340 56.845 -0.505 RESID 122 (K): CB 33.465 33.465 33.498 -0.033 RESID 122 (K): H 8.270 8.270 8.102 0.168 RESID 123 (E): N 121.574 121.574 115.970 5.604 RESID 123 (E): HA 4.149 4.149 4.470 -0.321 RESID 123 (E): C 174.001 174.001 176.960 -2.959 RESID 123 (E): CA 57.163 57.163 57.713 -0.550 RESID 123 (E): CB 30.195 30.195 32.062 -1.867 RESID 123 (E): H 8.510 8.510 8.500 0.010 RESID 124 (T): N 112.720 112.720 111.251 1.469 RESID 124 (T): HA 4.237 4.237 4.564 -0.327 RESID 124 (T): C 171.486 171.486 174.954 -3.468 RESID 124 (T): CA 61.710 61.710 62.223 -0.513 RESID 124 (T): CB 69.961 69.961 68.904 1.057 RESID 124 (T): H 7.874 7.874 7.941 -0.067 RESID 125 (D): N 122.220 122.220 119.627 2.593 RESID 125 (D): HA 4.531 4.531 4.437 0.094 RESID 125 (D): C 173.272 173.272 176.191 -2.919 RESID 125 (D): CA 54.486 54.486 57.605 -3.119 RESID 125 (D): CB 41.310 41.310 41.142 0.168 RESID 125 (D): H 8.138 8.138 8.319 -0.181 RESID 126 (F): N 120.262 120.262 110.244 10.018 RESID 126 (F): HA 4.494 4.494 4.691 -0.197 RESID 126 (F): C 173.581 173.581 174.554 -0.973 RESID 126 (F): CA 58.198 58.198 57.358 0.840 RESID 126 (F): CB 39.511 39.511 40.386 -0.875 RESID 126 (F): H 8.129 8.129 7.442 0.687 RESID 127 (G): N 110.244 110.244 108.234 2.010 RESID 127 (G): C 171.544 171.544 175.418 -3.874 RESID 127 (G): CA 45.653 45.653 45.328 0.325 RESID 127 (G): H 8.274 8.274 8.775 -0.501 RESID 128 (W): N 120.677 120.677 120.006 0.671 RESID 128 (W): HA 4.583 4.583 4.251 0.332 RESID 128 (W): C 173.767 173.767 175.947 -2.180 RESID 128 (W): CA 57.759 57.759 60.144 -2.385 RESID 128 (W): CB 29.746 29.746 28.038 1.708 RESID 128 (W): H 7.854 7.854 7.989 -0.135 RESID 129 (E): N 121.560 121.560 115.637 5.923 RESID 129 (E): HA 4.104 4.104 3.947 0.157 RESID 129 (E): C 173.635 173.635 177.152 -3.517 RESID 129 (E): CA 57.240 57.240 57.159 0.081 RESID 129 (E): CB 30.324 30.324 29.853 0.471 RESID 129 (E): H 8.399 8.399 7.173 1.226 RESID 130 (Q): N 120.507 120.507 114.436 6.071 RESID 130 (Q): HA 4.217 4.217 4.083 0.134 RESID 130 (Q): C 173.104 173.104 173.935 -0.831 RESID 130 (Q): CA 56.195 56.195 56.043 0.152 RESID 130 (Q): CB 29.658 29.658 29.451 0.207 RESID 130 (Q): H 8.117 8.117 7.484 0.633 RESID 131 (I): N 121.917 121.917 114.775 7.142 RESID 131 (I): HA 4.127 4.127 4.338 -0.211 RESID 131 (I): C 173.479 173.479 174.523 -1.044 RESID 131 (I): CA 61.418 61.418 59.587 1.831 RESID 131 (I): CB 38.753 38.753 39.524 -0.771 RESID 131 (I): H 8.043 8.043 7.489 0.554 RESID 132 (L): N 125.652 125.652 118.983 6.669 RESID 132 (L): HA 4.435 4.435 4.989 -0.554 RESID 132 (L): C 174.619 174.619 176.050 -1.431 RESID 132 (L): CA 55.161 55.161 55.099 0.062 RESID 132 (L): CB 42.404 42.404 46.068 -3.664 RESID 132 (L): H 8.266 8.266 8.016 0.250 RESID 133 (T): N 114.237 114.237 113.716 0.521 RESID 133 (T): HA 4.231 4.231 4.481 -0.250 RESID 133 (T): C 171.483 171.483 174.601 -3.118 RESID 133 (T): CA 61.850 61.850 62.815 -0.965 RESID 133 (T): CB 70.011 70.011 69.194 0.817 RESID 133 (T): H 8.031 8.031 8.648 -0.617 RESID 134 (D): N 122.360 122.360 122.220 0.140 RESID 134 (D): HA 4.616 4.616 4.606 0.010 RESID 134 (D): C 173.418 173.418 176.009 -2.591 RESID 134 (D): CA 54.601 54.601 55.989 -1.389 RESID 134 (D): CB 41.288 41.288 41.435 -0.147 RESID 134 (D): H 8.288 8.288 8.134 0.154 RESID 135 (V): N 119.071 119.071 118.263 0.808 RESID 135 (V): HA 4.105 4.105 3.613 0.492 RESID 135 (V): C 173.372 173.372 174.615 -1.243 RESID 135 (V): CA 62.340 62.340 62.698 -0.358 RESID 135 (V): CB 33.053 33.053 30.353 2.700 RESID 135 (V): H 7.934 7.934 8.135 -0.201 RESID 136 (E): N 124.266 124.266 118.923 5.343 RESID 136 (E): HA 4.293 4.293 4.454 -0.161 RESID 136 (E): C 173.594 173.594 175.525 -1.931 RESID 136 (E): CA 56.651 56.651 55.663 0.988 RESID 136 (E): CB 30.613 30.613 30.351 0.262 RESID 136 (E): H 8.385 8.385 7.780 0.605 RESID 137 (V): N 121.477 121.477 117.336 4.141 RESID 137 (V): HA 4.126 4.126 4.015 0.111 RESID 137 (V): C 173.356 173.356 175.809 -2.453 RESID 137 (V): CA 62.187 62.187 63.159 -0.972 RESID 137 (V): CB 33.140 33.140 32.084 1.056 RESID 137 (V): H 8.139 8.139 8.230 -0.091 RESID 138 (S): N 120.905 120.905 117.433 3.472 RESID 138 (S): HA 4.342 4.342 4.737 -0.395 RESID 138 (S): C 170.251 170.251 172.439 -2.188 RESID 138 (S): CA 56.286 56.286 56.581 -0.295 RESID 138 (S): CB 63.474 63.474 63.689 -0.215 RESID 138 (S): H 8.429 8.429 7.940 0.489 RESID 139 (P): HA 4.410 4.410 4.525 -0.115 RESID 139 (P): C 174.425 174.425 176.435 -2.010 RESID 139 (P): CA 63.588 63.588 62.965 0.623 RESID 139 (P): CB 32.235 32.235 32.111 0.124 RESID 140 (Q): N 120.148 120.148 124.717 -4.569 RESID 140 (Q): HA 4.269 4.269 4.491 -0.222 RESID 140 (Q): C 173.522 173.522 175.991 -2.469 RESID 140 (Q): CA 56.195 56.195 55.163 1.032 RESID 140 (Q): CB 29.695 29.695 30.108 -0.413 RESID 140 (Q): H 8.407 8.407 8.345 0.062 RESID 141 (E): N 121.906 121.906 116.391 5.515 RESID 141 (E): HA 4.255 4.255 4.055 0.200 RESID 141 (E): C 174.411 174.411 176.298 -1.887 RESID 141 (E): CA 57.066 57.066 57.135 -0.069 RESID 141 (E): CB 30.239 30.239 29.137 1.102 RESID 141 (E): H 8.372 8.372 8.117 0.255 RESID 142 (G): N 109.893 109.893 107.862 2.031 RESID 142 (G): C 171.415 171.415 173.637 -2.222 RESID 142 (G): CA 45.483 45.483 44.749 0.734 RESID 142 (G): H 8.439 8.439 8.336 0.103 RESID 143 (C): N 118.750 118.750 121.869 -3.119 RESID 143 (C): HA 4.523 4.523 4.732 -0.209 RESID 143 (C): C 172.064 172.064 175.552 -3.488 RESID 143 (C): CA 58.616 58.616 56.259 2.357 RESID 143 (C): CB 28.303 28.303 28.984 -0.681 RESID 143 (C): H 8.129 8.129 8.316 -0.187 RESID 144 (I): N 123.351 123.351 119.604 3.747 RESID 144 (I): HA 4.242 4.242 4.392 -0.150 RESID 144 (I): C 173.736 173.736 175.659 -1.923 RESID 144 (I): CA 61.464 61.464 60.145 1.319 RESID 144 (I): CB 38.870 38.870 37.897 0.973 RESID 144 (I): H 8.283 8.283 8.266 0.017 RESID 145 (T): N 119.093 119.093 119.307 -0.214 RESID 145 (T): HA 4.311 4.311 4.534 -0.223 RESID 145 (T): C 171.494 171.494 174.472 -2.978 RESID 145 (T): CA 62.220 62.220 62.024 0.196 RESID 145 (T): CB 69.808 69.808 67.927 1.881 RESID 145 (T): H 8.223 8.223 8.777 -0.554 RESID 146 (K): N 124.629 124.629 121.777 2.852 RESID 146 (K): HA 4.374 4.374 4.438 -0.064 RESID 146 (K): C 173.611 173.611 176.469 -2.858 RESID 146 (K): CA 56.308 56.308 56.823 -0.515 RESID 146 (K): CB 33.454 33.454 33.873 -0.419 RESID 146 (K): H 8.297 8.297 7.945 0.352 RESID 147 (I): N 122.693 122.693 120.536 2.157 RESID 147 (I): HA 4.176 4.176 4.025 0.151 RESID 147 (I): C 173.623 173.623 175.048 -1.425 RESID 147 (I): CA 61.363 61.363 62.393 -1.030 RESID 147 (I): CB 38.938 38.938 38.347 0.591 RESID 147 (I): H 8.246 8.246 8.097 0.149 RESID 148 (S): N 119.456 119.456 118.168 1.288 RESID 148 (S): HA 4.436 4.436 4.763 -0.327 RESID 148 (S): C 171.932 171.932 174.133 -2.201 RESID 148 (S): CA 58.526 58.526 57.499 1.027 RESID 148 (S): CB 64.030 64.030 64.516 -0.486 RESID 148 (S): H 8.302 8.302 8.163 0.139 RESID 149 (E): N 123.074 123.074 123.118 -0.044 RESID 149 (E): HA 4.266 4.266 3.873 0.393 RESID 149 (E): C 173.430 173.430 174.897 -1.467 RESID 149 (E): CA 56.990 56.990 57.794 -0.804 RESID 149 (E): CB 30.644 30.644 29.254 1.390 RESID 149 (E): H 8.458 8.458 8.722 -0.264 RESID 150 (D): N 120.974 120.974 118.952 2.022 RESID 150 (D): HA 4.594 4.594 4.685 -0.091 RESID 150 (D): C 173.710 173.710 175.720 -2.010 RESID 150 (D): CA 54.358 54.358 54.530 -0.172 RESID 150 (D): CB 41.292 41.292 41.468 -0.176 RESID 150 (D): H 8.335 8.335 8.424 -0.089 RESID 151 (L): N 123.113 123.113 120.533 2.580 RESID 151 (L): HA 4.282 4.282 4.509 -0.227 RESID 151 (L): C 175.545 175.545 176.457 -0.912 RESID 151 (L): CA 55.707 55.707 55.639 0.068 RESID 151 (L): CB 42.160 42.160 42.636 -0.476 RESID 151 (L): H 8.232 8.232 8.180 0.052 RESID 152 (G): N 109.218 109.218 106.980 2.238 RESID 152 (G): C 171.965 171.965 174.356 -2.391 RESID 152 (G): CA 45.758 45.758 44.984 0.774 RESID 152 (G): H 8.459 8.459 8.497 -0.038 RESID 153 (S): N 115.453 115.453 116.323 -0.870 RESID 153 (S): HA 4.400 4.400 4.748 -0.348 RESID 153 (S): C 172.166 172.166 175.290 -3.124 RESID 153 (S): CA 58.773 58.773 58.507 0.266 RESID 153 (S): CB 64.029 64.029 64.603 -0.574 RESID 153 (S): H 8.101 8.101 8.101 -0.000 RESID 154 (E): N 122.670 122.670 118.835 3.835 RESID 154 (E): HA 4.238 4.238 4.333 -0.095 RESID 154 (E): C 173.872 173.872 174.218 -0.346 RESID 154 (E): CA 57.202 57.202 56.495 0.707 RESID 154 (E): CB 30.209 30.209 31.391 -1.182 RESID 154 (E): H 8.544 8.544 8.058 0.486 RESID 155 (K): N 121.098 121.098 118.612 2.486 RESID 155 (K): HA 4.217 4.217 4.458 -0.241 RESID 155 (K): C 173.533 173.533 174.306 -0.773 RESID 155 (K): CA 56.645 56.645 55.083 1.562 RESID 155 (K): CB 33.184 33.184 34.153 -0.969 RESID 155 (K): H 8.129 8.129 7.389 0.740 RESID 156 (F): N 120.374 120.374 121.529 -1.155 RESID 156 (F): HA 4.639 4.639 4.906 -0.267 RESID 156 (F): C 172.778 172.778 174.316 -1.538 RESID 156 (F): CA 57.750 57.750 56.931 0.819 RESID 156 (F): CB 39.923 39.923 42.559 -2.636 RESID 156 (F): H 8.115 8.115 8.135 -0.020 RESID 157 (C): N 121.137 121.137 117.906 3.231 RESID 157 (C): HA 4.517 4.517 4.927 -0.410 RESID 157 (C): C 171.695 171.695 174.831 -3.136 RESID 157 (C): CA 58.322 58.322 57.336 0.986 RESID 157 (C): CB 28.452 28.452 28.093 0.359 RESID 157 (C): H 8.217 8.217 8.570 -0.353 RESID 158 (V): N 122.426 122.426 119.024 3.402 RESID 158 (V): HA 4.066 4.066 4.099 -0.033 RESID 158 (V): C 173.053 173.053 174.940 -1.887 RESID 158 (V): CA 62.512 62.512 61.823 0.689 RESID 158 (V): CB 33.068 33.068 32.547 0.521 RESID 158 (V): H 8.245 8.245 8.192 0.053 RESID 159 (D): N 123.630 123.630 120.153 3.477 RESID 159 (D): HA 4.585 4.585 4.659 -0.074 RESID 159 (D): C 173.728 173.728 176.531 -2.803 RESID 159 (D): CA 54.344 54.344 54.773 -0.429 RESID 159 (D): CB 41.618 41.618 41.593 0.025 RESID 159 (D): H 8.302 8.302 8.441 -0.139 RESID 160 (A): N 125.219 125.219 124.438 0.781 RESID 160 (A): HA 4.213 4.213 4.450 -0.237 RESID 160 (A): C 175.395 175.395 178.340 -2.945 RESID 160 (A): CA 53.357 53.357 53.999 -0.642 RESID 160 (A): CB 19.170 19.170 19.611 -0.441 RESID 160 (A): H 8.337 8.337 8.505 -0.168 RESID 161 (N): N 116.445 116.445 116.669 -0.224 RESID 161 (N): HA 4.653 4.653 5.103 -0.450 RESID 161 (N): C 173.038 173.038 175.389 -2.351 RESID 161 (N): CA 53.804 53.804 53.072 0.732 RESID 161 (N): CB 38.993 38.993 36.365 2.628 RESID 161 (N): H 8.413 8.413 8.577 -0.164 RESID 162 (Q): N 119.852 119.852 116.398 3.454 RESID 162 (Q): HA 4.283 4.283 4.546 -0.263 RESID 162 (Q): C 173.449 173.449 175.113 -1.664 RESID 162 (Q): CA 56.338 56.338 56.718 -0.380 RESID 162 (Q): CB 29.469 29.469 30.929 -1.460 RESID 162 (Q): H 8.093 8.093 8.224 -0.131 RESID 163 (A): N 124.311 124.311 121.846 2.465 RESID 163 (A): HA 4.294 4.294 4.887 -0.593 RESID 163 (A): C 175.716 175.716 175.795 -0.079 RESID 163 (A): CA 53.327 53.327 52.408 0.919 RESID 163 (A): CB 19.322 19.322 21.208 -1.886 RESID 163 (A): H 8.287 8.287 7.767 0.520 RESID 164 (G): N 107.761 107.761 108.650 -0.889 RESID 164 (G): C 171.927 171.927 174.214 -2.287 RESID 164 (G): CA 45.689 45.689 44.579 1.110 RESID 164 (G): H 8.357 8.357 8.463 -0.106 RESID 165 (A): N 123.681 123.681 122.507 1.174 RESID 165 (A): HA 4.290 4.290 4.209 0.081 RESID 165 (A): C 175.624 175.624 177.848 -2.224 RESID 165 (A): CA 53.518 53.518 53.857 -0.339 RESID 165 (A): CB 19.295 19.295 18.894 0.401 RESID 165 (A): H 8.203 8.203 8.243 -0.040 RESID 166 (G): N 106.409 106.409 103.917 2.492 RESID 166 (G): C 172.334 172.334 175.850 -3.516 RESID 166 (G): CA 45.586 45.586 45.892 -0.306 RESID 166 (G): H 8.459 8.459 8.168 0.291 RESID 167 (S): N 116.445 116.445 117.803 -1.358 RESID 167 (S): HA 4.280 4.280 4.216 0.064 RESID 167 (S): C 172.937 172.937 175.644 -2.707 RESID 167 (S): CA 60.394 60.394 61.866 -1.472 RESID 167 (S): CB 63.792 63.792 62.881 0.911 RESID 167 (S): H 8.067 8.067 8.589 -0.522 RESID 168 (W): N 121.206 121.206 117.524 3.682 RESID 168 (W): HA 4.290 4.290 4.748 -0.458 RESID 168 (W): C 173.360 173.360 176.553 -3.193 RESID 168 (W): CA 58.193 58.193 57.311 0.882 RESID 168 (W): CB 27.867 27.867 28.525 -0.658 RESID 168 (W): H 8.188 8.188 8.313 -0.125 RESID 169 (L): N 119.610 119.610 121.866 -2.256 RESID 169 (L): HA 3.184 3.184 3.826 -0.642 RESID 169 (L): C 176.140 176.140 178.424 -2.284 RESID 169 (L): CA 57.390 57.390 56.838 0.552 RESID 169 (L): CB 41.436 41.436 41.255 0.181 RESID 169 (L): H 6.611 6.611 7.056 -0.445 RESID 170 (K): N 116.702 116.702 117.353 -0.651 RESID 170 (K): HA 3.988 3.988 4.149 -0.161 RESID 170 (K): C 173.714 173.714 176.775 -3.061 RESID 170 (K): CA 57.649 57.649 57.651 -0.002 RESID 170 (K): CB 31.578 31.578 31.628 -0.050 RESID 170 (K): H 7.538 7.538 8.286 -0.748 RESID 171 (Y): N 118.331 118.331 116.325 2.006 RESID 171 (Y): HA 4.151 4.151 4.524 -0.373 RESID 171 (Y): C 171.181 171.181 175.729 -4.548 RESID 171 (Y): CA 59.410 59.410 59.017 0.393 RESID 171 (Y): CB 38.753 38.753 39.437 -0.684 RESID 171 (Y): H 7.541 7.541 7.333 0.208 RESID 172 (I): N 117.899 117.899 121.495 -3.596 RESID 172 (I): HA 3.853 3.853 4.207 -0.354 RESID 172 (I): C 174.361 174.361 175.017 -0.656 RESID 172 (I): CA 63.362 63.362 61.719 1.643 RESID 172 (I): CB 37.455 37.455 36.663 0.792 RESID 172 (I): H 6.845 6.845 7.451 -0.606 RESID 173 (R): N 130.233 130.233 125.748 4.485 RESID 173 (R): HA 4.298 4.298 4.590 -0.292 RESID 173 (R): H 9.231 9.231 7.692 1.539 RESID 174 (V): N 118.466 118.466 119.483 -1.017 RESID 174 (V): HA 4.353 4.353 3.972 0.381 RESID 174 (V): C 173.392 173.392 176.414 -3.022 RESID 174 (V): CA 60.996 60.996 62.906 -1.910 RESID 174 (V): CB 32.766 32.766 32.161 0.605 RESID 174 (V): H 7.786 7.786 8.313 -0.527 RESID 175 (A): N 127.025 127.025 127.908 -0.883 RESID 175 (A): HA 4.157 4.157 4.250 -0.093 RESID 175 (A): C 174.953 174.953 178.183 -3.230 RESID 175 (A): CA 51.798 51.798 52.780 -0.982 RESID 175 (A): CB 20.074 20.074 19.741 0.333 RESID 175 (A): H 8.472 8.472 8.474 -0.002 RESID 176 (C): N 119.623 119.623 118.699 0.924 RESID 176 (C): HA 4.415 4.415 4.371 0.044 RESID 176 (C): C 172.459 172.459 175.107 -2.648 RESID 176 (C): CA 60.590 60.590 59.790 0.800 RESID 176 (C): CB 28.088 28.088 27.174 0.914 RESID 176 (C): H 9.365 9.365 8.705 0.660 RESID 177 (S): N 113.602 113.602 114.807 -1.205 RESID 177 (S): HA 4.589 4.589 4.624 -0.035 RESID 177 (S): C 171.947 171.947 174.674 -2.727 RESID 177 (S): CA 56.587 56.587 56.928 -0.341 RESID 177 (S): CB 65.483 65.483 65.669 -0.186 RESID 177 (S): H 8.067 8.067 7.727 0.340 RESID 178 (C): HA 3.963 3.963 4.424 -0.461 RESID 178 (C): CA 60.671 60.671 59.483 1.188 RESID 178 (C): CB 27.058 27.058 27.798 -0.740 RESID 178 (C): H 8.728 8.728 8.881 -0.153 RESID 179 (D): N 120.127 120.127 119.667 0.460 RESID 179 (D): HA 4.386 4.386 4.511 -0.125 RESID 179 (D): CA 56.665 56.665 56.168 0.497 RESID 179 (D): CB 40.846 40.846 40.715 0.131 RESID 179 (D): H 8.083 8.083 8.185 -0.102 RESID 180 (D): N 115.812 115.812 118.475 -2.663 RESID 180 (D): HA 4.592 4.592 4.659 -0.067 RESID 180 (D): C 172.912 172.912 175.331 -2.419 RESID 180 (D): CA 53.916 53.916 54.100 -0.184 RESID 180 (D): CB 41.785 41.785 42.176 -0.391 RESID 180 (D): H 7.563 7.563 7.641 -0.078 RESID 181 (Q): N 118.433 118.433 119.468 -1.035 RESID 181 (Q): HA 3.784 3.784 4.244 -0.460 RESID 181 (Q): C 172.582 172.582 174.726 -2.144 RESID 181 (Q): CA 56.333 56.333 56.265 0.068 RESID 181 (Q): CB 28.935 28.935 28.891 0.044 RESID 181 (Q): H 7.008 7.008 7.416 -0.408 RESID 182 (N): N 118.522 118.522 122.531 -4.009 RESID 182 (N): HA 4.615 4.615 4.804 -0.189 RESID 182 (N): CA 53.392 53.392 52.678 0.714 RESID 182 (N): CB 39.505 39.505 38.948 0.557 RESID 182 (N): H 8.833 8.833 8.343 0.490 RESID 183 (L): N 119.730 119.730 116.591 3.139 RESID 183 (L): HA 5.054 5.054 4.726 0.328 RESID 183 (L): CA 53.692 53.692 53.975 -0.283 RESID 183 (L): CB 47.653 47.653 43.401 4.252 RESID 183 (L): H 8.068 8.068 7.575 0.493 RESID 184 (T): N 115.683 115.683 115.358 0.325 RESID 184 (T): HA 4.431 4.431 4.949 -0.518 RESID 184 (T): C 170.257 170.257 172.733 -2.476 RESID 184 (T): CA 59.674 59.674 60.247 -0.573 RESID 184 (T): CB 71.541 71.541 72.477 -0.936 RESID 184 (T): H 9.113 9.113 8.120 0.993 RESID 185 (M): N 123.282 123.282 124.403 -1.121 RESID 185 (M): HA 5.156 5.156 4.663 0.493 RESID 185 (M): C 172.619 172.619 173.626 -1.007 RESID 185 (M): CA 55.632 55.632 54.802 0.830 RESID 185 (M): CB 35.096 35.096 36.586 -1.490 RESID 185 (M): H 8.449 8.449 8.312 0.137 RESID 186 (C): N 120.292 120.292 121.205 -0.913 RESID 186 (C): HA 4.925 4.925 4.795 0.130 RESID 186 (C): C 168.950 168.950 172.771 -3.821 RESID 186 (C): CA 56.433 56.433 56.725 -0.292 RESID 186 (C): CB 31.289 31.289 31.457 -0.168 RESID 186 (C): H 9.194 9.194 8.189 1.005 RESID 187 (Q): N 122.693 122.693 127.694 -5.001 RESID 187 (Q): HA 5.298 5.298 4.998 0.300 RESID 187 (Q): C 172.800 172.800 174.691 -1.891 RESID 187 (Q): CA 54.869 54.869 54.425 0.445 RESID 187 (Q): CB 31.012 31.012 30.140 0.872 RESID 187 (Q): H 8.701 8.701 8.230 0.471 RESID 188 (I): N 126.644 126.644 126.209 0.435 RESID 188 (I): HA 4.259 4.259 4.311 -0.052 RESID 188 (I): C 173.465 173.465 175.986 -2.521 RESID 188 (I): CA 61.016 61.016 60.685 0.331 RESID 188 (I): CB 40.103 40.103 39.863 0.240 RESID 188 (I): H 9.013 9.013 8.743 0.270 RESID 189 (S): N 124.370 124.370 121.646 2.724 RESID 189 (S): HA 3.955 3.955 4.115 -0.160 RESID 189 (S): CA 59.616 59.616 59.201 0.415 RESID 189 (S): CB 61.866 61.866 61.784 0.082 RESID 189 (S): H 9.346 9.346 9.206 0.140 RESID 190 (E): N 115.111 115.111 111.284 3.827 RESID 190 (E): HA 3.982 3.982 3.914 0.068 RESID 190 (E): C 172.624 172.624 175.124 -2.500 RESID 190 (E): CA 57.580 57.580 57.970 -0.390 RESID 190 (E): CB 28.437 28.437 28.936 -0.499 RESID 190 (E): H 8.668 8.668 8.805 -0.137 RESID 191 (Q): N 118.304 118.304 118.031 0.273 RESID 191 (Q): HA 4.642 4.642 4.468 0.174 RESID 191 (Q): C 171.399 171.399 174.322 -2.923 RESID 191 (Q): CA 54.788 54.788 54.576 0.212 RESID 191 (Q): CB 32.559 32.559 31.285 1.274 RESID 191 (Q): H 7.982 7.982 7.770 0.212 RESID 192 (I): N 121.711 121.711 123.653 -1.942 RESID 192 (I): HA 4.690 4.690 3.862 0.828 RESID 192 (I): C 172.023 172.023 174.785 -2.762 RESID 192 (I): CA 59.866 59.866 60.578 -0.712 RESID 192 (I): CB 38.634 38.634 36.279 2.355 RESID 192 (I): H 8.600 8.600 8.275 0.325 RESID 193 (Y): N 123.373 123.373 128.230 -4.857 RESID 193 (Y): HA 4.842 4.842 5.057 -0.215 RESID 193 (Y): C 172.382 172.382 175.349 -2.967 RESID 193 (Y): CA 56.652 56.652 56.118 0.534 RESID 193 (Y): CB 42.325 42.325 42.504 -0.179 RESID 193 (Y): H 8.824 8.824 8.467 0.357 RESID 194 (Y): N 117.887 117.887 121.905 -4.018 RESID 194 (Y): HA 5.531 5.531 4.736 0.795 RESID 194 (Y): C 172.598 172.598 174.950 -2.352 RESID 194 (Y): CA 55.513 55.513 55.968 -0.455 RESID 194 (Y): CB 40.378 40.378 38.602 1.776 RESID 194 (Y): H 9.007 9.007 8.764 0.243 RESID 195 (K): N 123.103 123.103 125.318 -2.215 RESID 195 (K): HA 5.191 5.191 5.044 0.147 RESID 195 (K): C 172.668 172.668 175.002 -2.334 RESID 195 (K): CA 54.606 54.606 54.382 0.224 RESID 195 (K): CB 36.390 36.390 35.203 1.187 RESID 195 (K): H 9.183 9.183 8.103 1.080 RESID 196 (V): N 127.455 127.455 125.318 2.137 RESID 196 (V): HA 4.463 4.463 4.279 0.184 RESID 196 (V): C 176.096 176.096 176.335 -0.239 RESID 196 (V): CA 63.280 63.280 61.560 1.720 RESID 196 (V): CB 32.058 32.058 32.791 -0.733 RESID 196 (V): H 9.069 9.069 8.232 0.837 RESID 197 (I): N 122.707 122.707 122.741 -0.034 RESID 197 (I): HA 4.559 4.559 4.117 0.442 RESID 197 (I): C 172.052 172.052 175.777 -3.725 RESID 197 (I): CA 61.542 61.542 62.615 -1.073 RESID 197 (I): CB 39.597 39.597 38.108 1.488 RESID 197 (I): H 8.640 8.640 8.703 -0.063 RESID 198 (K): N 121.505 121.505 118.309 3.196 RESID 198 (K): HA 4.540 4.540 4.600 -0.060 RESID 198 (K): C 169.146 169.146 174.597 -5.451 RESID 198 (K): CA 54.808 54.808 53.890 0.918 RESID 198 (K): CB 35.295 35.295 33.915 1.380 RESID 198 (K): H 7.667 7.667 7.477 0.190 RESID 199 (D): N 118.530 118.530 120.757 -2.227 RESID 199 (D): HA 4.624 4.624 4.534 0.090 RESID 199 (D): C 173.737 173.737 175.756 -2.019 RESID 199 (D): CA 55.834 55.834 55.763 0.071 RESID 199 (D): CB 40.823 40.823 40.271 0.552 RESID 199 (D): H 8.183 8.183 8.490 -0.307 RESID 200 (I): N 124.517 124.517 123.883 0.634 RESID 200 (I): HA 4.196 4.196 4.445 -0.249 RESID 200 (I): C 172.934 172.934 174.373 -1.439 RESID 200 (I): CA 61.457 61.457 59.820 1.637 RESID 200 (I): CB 41.101 41.101 40.942 0.159 RESID 200 (I): H 8.867 8.867 7.552 1.315 RESID 201 (E): N 126.092 126.092 126.645 -0.553 RESID 201 (E): HA 4.531 4.531 4.481 0.050 RESID 201 (E): C 170.707 170.707 174.770 -4.063 RESID 201 (E): CA 53.819 53.819 53.599 0.220 RESID 201 (E): CB 29.076 29.076 29.061 0.015 RESID 201 (E): H 8.614 8.614 8.575 0.039 RESID 202 (P): HA 3.721 3.721 4.164 -0.443 RESID 202 (P): C 175.467 175.467 177.137 -1.670 RESID 202 (P): CA 63.251 63.251 63.890 -0.639 RESID 202 (P): CB 30.901 30.901 31.968 -1.067 RESID 203 (G): N 110.177 110.177 110.559 -0.382 RESID 203 (G): C 171.585 171.585 172.911 -1.326 RESID 203 (G): CA 45.220 45.220 45.190 0.030 RESID 203 (G): H 8.901 8.901 8.350 0.551 RESID 204 (E): N 119.732 119.732 120.176 -0.444 RESID 204 (E): HA 4.855 4.855 4.965 -0.110 RESID 204 (E): C 172.035 172.035 174.434 -2.399 RESID 204 (E): CA 55.747 55.747 54.234 1.513 RESID 204 (E): CB 31.856 31.856 32.482 -0.626 RESID 204 (E): H 7.792 7.792 7.525 0.267 RESID 205 (E): N 124.742 124.742 125.769 -1.027 RESID 205 (E): HA 3.550 3.550 4.772 -1.222 RESID 205 (E): C 173.941 173.941 175.244 -1.303 RESID 205 (E): CA 56.032 56.032 55.315 0.717 RESID 205 (E): CB 28.944 28.944 30.650 -1.706 RESID 205 (E): H 7.828 7.828 8.774 -0.946 RESID 206 (L): N 130.316 130.316 126.801 3.515 RESID 206 (L): HA 4.338 4.338 4.603 -0.265 RESID 206 (L): C 171.987 171.987 174.561 -2.574 RESID 206 (L): CA 56.335 56.335 53.825 2.510 RESID 206 (L): CB 41.774 41.774 43.778 -2.004 RESID 206 (L): H 8.901 8.901 8.348 0.553 RESID 207 (L): N 124.376 124.376 122.937 1.439 RESID 207 (L): HA 5.718 5.718 4.725 0.993 RESID 207 (L): CA 53.666 53.666 53.338 0.328 RESID 207 (L): CB 48.044 48.044 43.255 4.790 RESID 207 (L): H 9.386 9.386 8.214 1.172 RESID 208 (V): N 122.377 122.377 120.719 1.658 RESID 208 (V): HA 4.922 4.922 4.309 0.613 RESID 208 (V): C 173.067 173.067 173.814 -0.747 RESID 208 (V): CA 58.885 58.885 59.204 -0.319 RESID 208 (V): CB 35.485 35.485 35.808 -0.323 RESID 208 (V): H 8.586 8.586 8.145 0.441 RESID 209 (H): N 121.738 121.738 122.272 -0.534 RESID 209 (H): HA 4.669 4.669 5.132 -0.463 RESID 209 (H): CA 57.335 57.335 55.143 2.192 RESID 209 (H): CB 33.049 33.049 29.484 3.565 RESID 209 (H): H 7.493 7.493 8.587 -1.094 RESID 210 (V): N 122.649 122.649 123.099 -0.450 RESID 210 (V): HA 4.126 4.126 4.322 -0.196 RESID 210 (V): CA 61.717 61.717 58.880 2.837 RESID 210 (V): CB 33.667 33.667 35.930 -2.263 RESID 210 (V): H 7.818 7.818 8.763 -0.945 RESID 211 (K): N 125.347 125.347 122.967 2.380 RESID 211 (K): HA 4.203 4.203 4.050 0.153 RESID 211 (K): C 173.651 173.651 177.972 -4.321 RESID 211 (K): CA 56.847 56.847 60.054 -3.207 RESID 211 (K): CB 33.181 33.181 32.490 0.691 RESID 211 (K): H 8.472 8.472 8.552 -0.080 RESID 212 (E): N 122.227 122.227 117.060 5.167 RESID 212 (E): HA 4.219 4.219 4.759 -0.540 RESID 212 (E): C 174.153 174.153 175.777 -1.624 RESID 212 (E): CA 57.040 57.040 55.913 1.127 RESID 212 (E): CB 30.321 30.321 29.390 0.931 RESID 212 (E): H 8.540 8.540 8.317 0.223 RESID 213 (G): N 109.660 109.660 106.692 2.968 RESID 213 (G): C 170.776 170.776 172.330 -1.554 RESID 213 (G): CA 45.483 45.483 45.626 -0.143 RESID 213 (G): H 8.331 8.331 8.251 0.080 RESID 214 (V): N 118.747 118.747 124.973 -6.226 RESID 214 (V): HA 4.034 4.034 4.491 -0.457 RESID 214 (V): C 172.551 172.551 174.064 -1.513 RESID 214 (V): CA 62.180 62.180 62.734 -0.554 RESID 214 (V): CB 33.058 33.058 34.097 -1.039 RESID 214 (V): H 7.622 7.622 7.826 -0.204 RESID 215 (Y): N 124.188 124.188 117.019 7.169 RESID 215 (Y): HA 4.841 4.841 4.955 -0.114 RESID 215 (Y): C 171.523 171.523 173.745 -2.222 RESID 215 (Y): CA 55.538 55.538 59.328 -3.790 RESID 215 (Y): CB 38.556 38.556 39.100 -0.544 RESID 215 (Y): H 8.234 8.234 7.673 0.561 RESID 216 (P): HA 4.396 4.396 4.500 -0.104 RESID 216 (P): C 173.693 173.693 176.652 -2.959 RESID 216 (P): CA 63.337 63.337 62.654 0.683 RESID 216 (P): CB 32.156 32.156 32.738 -0.582 RESID 217 (L): N 121.790 121.790 119.050 2.740 RESID 217 (L): HA 4.269 4.269 4.227 0.042 RESID 217 (L): C 175.250 175.250 179.710 -4.460 RESID 217 (L): CA 55.794 55.794 57.326 -1.532 RESID 217 (L): CB 42.285 42.285 40.123 2.162 RESID 217 (L): H 8.181 8.181 8.261 -0.080 RESID 218 (G): N 109.749 109.749 105.804 3.945 RESID 218 (G): C 171.426 171.426 174.539 -3.113 RESID 218 (G): CA 45.467 45.467 45.648 -0.181 RESID 218 (G): H 8.430 8.430 8.169 0.261 RESID 219 (T): N 113.890 113.890 114.882 -0.992 RESID 219 (T): HA 4.129 4.129 4.151 -0.022 RESID 219 (T): C 171.502 171.502 173.282 -1.780 RESID 219 (T): CA 61.997 61.997 62.410 -0.413 RESID 219 (T): CB 70.147 70.147 68.499 1.648 RESID 219 (T): H 7.926 7.926 7.948 -0.022 RESID 220 (V): N 124.217 124.217 124.548 -0.331 RESID 220 (V): HA 4.345 4.345 4.089 0.256 RESID 220 (V): C 171.356 171.356 175.523 -4.167 RESID 220 (V): CA 59.847 59.847 60.332 -0.485 RESID 220 (V): CB 32.863 32.863 31.986 0.877 RESID 220 (V): H 8.189 8.189 8.339 -0.150 RESID 221 (P): HA 4.529 4.529 4.491 0.038 RESID 221 (P): CA 61.629 61.629 65.875 -4.246 RESID 221 (P): CB 31.107 31.107 30.317 0.790 RESID 222 (P): HA 4.401 4.401 4.356 0.045 RESID 222 (P): C 174.879 174.879 176.848 -1.969 RESID 222 (P): CA 63.236 63.236 63.325 -0.089 RESID 222 (P): CB 32.283 32.283 32.046 0.237 RESID 223 (G): N 108.858 108.858 105.688 3.170 RESID 223 (G): C 171.515 171.515 173.210 -1.695 RESID 223 (G): CA 45.372 45.372 44.334 1.038 RESID 223 (G): H 8.399 8.399 7.431 0.968 RESID 224 (L): N 121.511 121.511 120.562 0.949 RESID 224 (L): HA 4.355 4.355 4.233 0.122 RESID 224 (L): C 174.390 174.390 177.018 -2.628 RESID 224 (L): CA 55.296 55.296 57.456 -2.160 RESID 224 (L): CB 42.614 42.614 42.444 0.170 RESID 224 (L): H 8.077 8.077 8.164 -0.087 RESID 225 (D): N 121.091 121.091 116.810 4.281 RESID 225 (D): HA 4.604 4.604 4.524 0.080 RESID 225 (D): C 172.452 172.452 176.383 -3.931 RESID 225 (D): CA 54.462 54.462 55.098 -0.636 RESID 225 (D): CB 41.353 41.353 41.251 0.102 RESID 225 (D): H 8.411 8.411 8.151 0.260 N HA C CA CB H RESID 53 (G): -2.210 ----- -3.298 0.354 ----- -0.050 RESID 54 (F): 0.288 0.182 -4.448 -3.705 1.468 -0.413 RESID 55 (P): ----- -0.232 -1.841 0.740 2.700 ----- RESID 56 (T): -2.558 0.245 -3.019 -3.533 1.261 0.175 RESID 57 (S): -0.097 0.076 -1.797 0.489 0.425 0.023 RESID 58 (E): -5.922 0.094 -2.312 -0.218 0.807 -0.234 RESID 59 (D): -5.264 -0.083 -2.009 0.905 0.666 -0.063 RESID 60 (F): 1.900 0.505 -1.855 -0.520 1.235 0.242 RESID 61 (T): 2.187 -0.160 -3.042 0.340 0.602 -0.074 RESID 62 (P): ----- -0.172 -1.463 0.137 -0.097 ----- RESID 63 (K): -3.539 0.029 -2.444 -0.200 1.909 -0.218 RESID 64 (E): -2.197 -0.032 -2.509 1.224 2.068 0.287 RESID 65 (G): -0.788 ----- -3.206 0.033 ----- 0.558 RESID 66 (S): -5.736 0.248 -3.019 -0.214 -0.003 -0.117 RESID 67 (P): ----- -0.225 -2.091 1.050 -0.252 ----- RESID 68 (Y): 3.198 0.220 -2.934 -0.126 2.286 -0.102 RESID 69 (E): -2.107 0.058 -3.964 -1.056 0.765 -0.985 RESID 70 (A): 2.018 0.230 -3.883 0.188 -0.032 0.118 RESID 71 (P): ----- 0.049 -3.096 -1.257 0.262 ----- RESID 72 (V): 5.713 -0.029 -2.971 -0.498 1.288 0.359 RESID 73 (Y): 5.735 0.096 -3.174 0.639 0.803 0.661 RESID 74 (I): 3.994 0.069 -3.788 -0.660 0.136 -0.470 RESID 75 (P): ----- -0.192 -2.652 -1.302 0.576 ----- RESID 76 (E): 1.008 -0.012 -2.806 -0.821 0.936 0.277 RESID 77 (D): 5.302 0.047 -2.480 -0.077 -0.285 0.197 RESID 78 (I): 1.371 0.117 -3.170 -0.577 1.835 -0.149 RESID 79 (P): ----- -0.207 -3.069 0.484 -1.443 ----- RESID 80 (I): 7.066 -0.326 -3.423 0.561 3.500 0.160 RESID 81 (P): ----- -0.206 -4.960 0.697 0.155 ----- RESID 82 (A): -5.598 0.231 -3.609 -0.297 0.323 -0.421 RESID 83 (D): -3.320 -0.173 -5.158 -2.111 -0.264 -0.263 RESID 84 (F): 0.598 0.673 -3.930 -0.218 1.616 0.490 RESID 85 (E): -4.097 0.262 -2.579 -0.940 0.580 0.583 RESID 86 (L): -4.856 0.985 -0.667 -0.799 -0.926 0.065 RESID 87 (R): -3.362 -0.081 -1.346 0.467 0.499 0.359 RESID 88 (E): 0.567 -0.441 -3.398 1.898 0.254 0.048 RESID 89 (S): 0.359 -0.953 ----- -2.185 -1.443 0.824 RESID 90 (S): ----- ----- -2.636 2.328 0.438 0.656 RESID 91 (I): 9.959 ----- ----- -3.030 -1.453 0.436 RESID 92 (P): ----- -0.021 -1.376 0.315 0.272 ----- RESID 93 (G): 0.228 ----- -1.802 0.764 ----- 0.105 RESID 94 (A): -0.752 -0.595 -0.758 2.644 -0.120 0.067 RESID 95 (G): -1.658 ----- -2.153 -0.591 ----- 0.174 RESID 96 (L): 3.926 -0.288 -2.712 0.355 1.267 1.025 RESID 97 (G): 3.230 ----- -3.375 -0.879 ----- 0.510 RESID 98 (V): 2.838 -0.205 -3.182 2.448 -1.407 0.528 RESID 99 (W): 0.990 -0.200 -2.377 -0.543 1.085 0.563 RESID 100 (A): -3.360 0.172 0.370 1.171 0.698 0.325 RESID 101 (K): -3.304 0.194 -3.389 -0.021 0.065 0.437 RESID 102 (R): 0.007 -0.011 -5.181 -0.394 -0.038 0.328 RESID 103 (K): -4.603 0.269 -0.859 0.339 2.045 -0.229 RESID 104 (M): 3.190 -0.355 -2.915 -1.173 0.324 1.526 RESID 105 (E): 3.316 -0.474 -1.515 0.360 -0.640 -0.639 RESID 106 (A): -0.008 -0.462 -3.131 0.256 -0.889 -0.075 RESID 107 (G): 0.486 ----- -1.444 -0.034 ----- 0.521 RESID 108 (E): -0.150 -0.228 -2.837 3.367 -0.177 0.292 RESID 109 (R): -0.849 -0.078 -3.039 0.359 1.409 0.164 RESID 110 (L): -0.119 0.422 -2.966 0.009 3.122 0.472 RESID 111 (G): 0.632 ----- -2.796 -1.639 ----- 1.055 RESID 112 (P): ----- -0.711 ----- 0.255 3.284 ----- RESID 113 (C): -3.713 0.083 -2.742 -1.005 1.078 0.887 RESID 114 (V): 8.230 -0.220 ----- 1.682 1.925 0.945 RESID 115 (V): 4.984 0.021 -3.264 0.701 3.870 0.255 RESID 116 (V): 7.118 0.475 -2.773 -2.507 2.797 0.585 RESID 117 (P): ----- -0.481 -3.789 0.853 -0.368 ----- RESID 118 (R): 1.518 -0.004 -3.626 -2.392 1.464 -0.425 RESID 119 (A): 3.342 -0.085 -1.567 1.297 1.349 0.123 RESID 120 (A): 2.808 -0.364 -2.077 1.464 -0.314 0.906 RESID 121 (A): -3.477 0.339 -3.816 -1.810 1.148 0.050 RESID 122 (K): 2.771 -0.113 -4.151 -0.505 -0.033 0.168 RESID 123 (E): 5.604 -0.321 -2.959 -0.550 -1.867 0.010 RESID 124 (T): 1.469 -0.327 -3.468 -0.513 1.057 -0.067 RESID 125 (D): 2.593 0.094 -2.919 -3.119 0.168 -0.181 RESID 126 (F): 10.018 -0.197 -0.973 0.840 -0.875 0.687 RESID 127 (G): 2.010 ----- -3.874 0.325 ----- -0.501 RESID 128 (W): 0.671 0.332 -2.180 -2.385 1.708 -0.135 RESID 129 (E): 5.923 0.157 -3.517 0.081 0.471 1.226 RESID 130 (Q): 6.071 0.134 -0.831 0.152 0.207 0.633 RESID 131 (I): 7.142 -0.211 -1.044 1.831 -0.771 0.554 RESID 132 (L): 6.669 -0.554 -1.431 0.062 -3.664 0.250 RESID 133 (T): 0.521 -0.250 -3.118 -0.965 0.817 -0.617 RESID 134 (D): 0.140 0.010 -2.591 -1.389 -0.147 0.154 RESID 135 (V): 0.808 0.492 -1.243 -0.358 2.700 -0.201 RESID 136 (E): 5.343 -0.161 -1.931 0.988 0.262 0.605 RESID 137 (V): 4.141 0.111 -2.453 -0.972 1.056 -0.091 RESID 138 (S): 3.472 -0.395 -2.188 -0.295 -0.215 0.489 RESID 139 (P): ----- -0.115 -2.010 0.623 0.124 ----- RESID 140 (Q): -4.569 -0.222 -2.469 1.032 -0.413 0.062 RESID 141 (E): 5.515 0.200 -1.887 -0.069 1.102 0.255 RESID 142 (G): 2.031 ----- -2.222 0.734 ----- 0.103 RESID 143 (C): -3.119 -0.209 -3.488 2.357 -0.681 -0.187 RESID 144 (I): 3.747 -0.150 -1.923 1.319 0.973 0.017 RESID 145 (T): -0.214 -0.223 -2.978 0.196 1.881 -0.554 RESID 146 (K): 2.852 -0.064 -2.858 -0.515 -0.419 0.352 RESID 147 (I): 2.157 0.151 -1.425 -1.030 0.591 0.149 RESID 148 (S): 1.288 -0.327 -2.201 1.027 -0.486 0.139 RESID 149 (E): -0.044 0.393 -1.467 -0.804 1.390 -0.264 RESID 150 (D): 2.022 -0.091 -2.010 -0.172 -0.176 -0.089 RESID 151 (L): 2.580 -0.227 -0.912 0.068 -0.476 0.052 RESID 152 (G): 2.238 ----- -2.391 0.774 ----- -0.038 RESID 153 (S): -0.870 -0.348 -3.124 0.266 -0.574 -0.000 RESID 154 (E): 3.835 -0.095 -0.346 0.707 -1.182 0.486 RESID 155 (K): 2.486 -0.241 -0.773 1.562 -0.969 0.740 RESID 156 (F): -1.155 -0.267 -1.538 0.819 -2.636 -0.020 RESID 157 (C): 3.231 -0.410 -3.136 0.986 0.359 -0.353 RESID 158 (V): 3.402 -0.033 -1.887 0.689 0.521 0.053 RESID 159 (D): 3.477 -0.074 -2.803 -0.429 0.025 -0.139 RESID 160 (A): 0.781 -0.237 -2.945 -0.642 -0.441 -0.168 RESID 161 (N): -0.224 -0.450 -2.351 0.732 2.628 -0.164 RESID 162 (Q): 3.454 -0.263 -1.664 -0.380 -1.460 -0.131 RESID 163 (A): 2.465 -0.593 -0.079 0.919 -1.886 0.520 RESID 164 (G): -0.889 ----- -2.287 1.110 ----- -0.106 RESID 165 (A): 1.174 0.081 -2.224 -0.339 0.401 -0.040 RESID 166 (G): 2.492 ----- -3.516 -0.306 ----- 0.291 RESID 167 (S): -1.358 0.064 -2.707 -1.472 0.911 -0.522 RESID 168 (W): 3.682 -0.458 -3.193 0.882 -0.658 -0.125 RESID 169 (L): -2.256 -0.642 -2.284 0.552 0.181 -0.445 RESID 170 (K): -0.651 -0.161 -3.061 -0.002 -0.050 -0.748 RESID 171 (Y): 2.006 -0.373 -4.548 0.393 -0.684 0.208 RESID 172 (I): -3.596 -0.354 -0.656 1.643 0.792 -0.606 RESID 173 (R): 4.485 -0.292 ----- ----- ----- 1.539 RESID 174 (V): -1.017 0.381 -3.022 -1.910 0.605 -0.527 RESID 175 (A): -0.883 -0.093 -3.230 -0.982 0.333 -0.002 RESID 176 (C): 0.924 0.044 -2.648 0.800 0.914 0.660 RESID 177 (S): -1.205 -0.035 -2.727 -0.341 -0.186 0.340 RESID 178 (C): ----- -0.461 ----- 1.188 -0.740 -0.153 RESID 179 (D): 0.460 -0.125 ----- 0.497 0.131 -0.102 RESID 180 (D): -2.663 -0.067 -2.419 -0.184 -0.391 -0.078 RESID 181 (Q): -1.035 -0.460 -2.144 0.068 0.044 -0.408 RESID 182 (N): -4.009 -0.189 ----- 0.714 0.557 0.490 RESID 183 (L): 3.139 0.328 ----- -0.283 4.252 0.493 RESID 184 (T): 0.325 -0.518 -2.476 -0.573 -0.936 0.993 RESID 185 (M): -1.121 0.493 -1.007 0.830 -1.490 0.137 RESID 186 (C): -0.913 0.130 -3.821 -0.292 -0.168 1.005 RESID 187 (Q): -5.001 0.300 -1.891 0.445 0.872 0.471 RESID 188 (I): 0.435 -0.052 -2.521 0.331 0.240 0.270 RESID 189 (S): 2.724 -0.160 ----- 0.415 0.082 0.140 RESID 190 (E): 3.827 0.068 -2.500 -0.390 -0.499 -0.137 RESID 191 (Q): 0.273 0.174 -2.923 0.212 1.274 0.212 RESID 192 (I): -1.942 0.828 -2.762 -0.712 2.355 0.325 RESID 193 (Y): -4.857 -0.215 -2.967 0.534 -0.179 0.357 RESID 194 (Y): -4.018 0.795 -2.352 -0.455 1.776 0.243 RESID 195 (K): -2.215 0.147 -2.334 0.224 1.187 1.080 RESID 196 (V): 2.137 0.184 -0.239 1.720 -0.733 0.837 RESID 197 (I): -0.034 0.442 -3.725 -1.073 1.488 -0.063 RESID 198 (K): 3.196 -0.060 -5.451 0.918 1.380 0.190 RESID 199 (D): -2.227 0.090 -2.019 0.071 0.552 -0.307 RESID 200 (I): 0.634 -0.249 -1.439 1.637 0.159 1.315 RESID 201 (E): -0.553 0.050 -4.063 0.220 0.015 0.039 RESID 202 (P): ----- -0.443 -1.670 -0.639 -1.067 ----- RESID 203 (G): -0.382 ----- -1.326 0.030 ----- 0.551 RESID 204 (E): -0.444 -0.110 -2.399 1.513 -0.626 0.267 RESID 205 (E): -1.027 -1.222 -1.303 0.717 -1.706 -0.946 RESID 206 (L): 3.515 -0.265 -2.574 2.510 -2.004 0.553 RESID 207 (L): 1.439 0.993 ----- 0.328 4.790 1.172 RESID 208 (V): 1.658 0.613 -0.747 -0.319 -0.323 0.441 RESID 209 (H): -0.534 -0.463 ----- 2.192 3.565 -1.094 RESID 210 (V): -0.450 -0.196 ----- 2.837 -2.263 -0.945 RESID 211 (K): 2.380 0.153 -4.321 -3.207 0.691 -0.080 RESID 212 (E): 5.167 -0.540 -1.624 1.127 0.931 0.223 RESID 213 (G): 2.968 ----- -1.554 -0.143 ----- 0.080 RESID 214 (V): -6.226 -0.457 -1.513 -0.554 -1.039 -0.204 RESID 215 (Y): 7.169 -0.114 -2.222 -3.790 -0.544 0.561 RESID 216 (P): ----- -0.104 -2.959 0.683 -0.582 ----- RESID 217 (L): 2.740 0.042 -4.460 -1.532 2.162 -0.080 RESID 218 (G): 3.945 ----- -3.113 -0.181 ----- 0.261 RESID 219 (T): -0.992 -0.022 -1.780 -0.413 1.648 -0.022 RESID 220 (V): -0.331 0.256 -4.167 -0.485 0.877 -0.150 RESID 221 (P): ----- 0.038 ----- -4.246 0.790 ----- RESID 222 (P): ----- 0.045 -1.969 -0.089 0.237 ----- RESID 223 (G): 3.170 ----- -1.695 1.038 ----- 0.968 RESID 224 (L): 0.949 0.122 -2.628 -2.160 0.170 -0.087 RESID 225 (D): 4.281 0.080 -3.931 -0.636 0.102 0.260 DATA CS_STAT_INFO N RMS: 3.392 ppm Count: 156 Average Difference: -0.934 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 188 Average Difference: 0.029 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 2.746 ppm Count: 160 Average Difference: 2.540 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 173 Average Difference: 0.003 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 157 Average Difference: -0.415 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 158 Average Difference: -0.166 +/- 0.474 ppm