For BMRB entry 18281: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 121.927 -2.017 RESID 3 (V): HA 4.920 4.920 4.110 0.810 RESID 3 (V): CA 61.020 61.020 61.710 -0.690 RESID 3 (V): CB 34.130 34.130 33.158 0.972 RESID 3 (V): H 7.630 7.630 7.547 0.083 RESID 4 (Y): N 119.930 119.930 125.245 -5.315 RESID 4 (Y): HA 4.670 4.670 4.749 -0.079 RESID 4 (Y): C 174.670 174.670 175.753 -1.083 RESID 4 (Y): CA 57.470 57.470 57.197 0.274 RESID 4 (Y): CB 41.270 41.270 40.173 1.097 RESID 4 (Y): H 8.660 8.660 8.481 0.179 RESID 5 (T): N 119.930 119.930 118.939 0.991 RESID 5 (T): HA 5.290 5.290 4.883 0.407 RESID 5 (T): C 173.180 173.180 173.603 -0.423 RESID 5 (T): CA 61.780 61.780 61.821 -0.041 RESID 5 (T): CB 70.360 70.360 69.811 0.549 RESID 5 (T): H 8.230 8.230 8.513 -0.283 RESID 6 (Y): N 125.060 125.060 125.837 -0.777 RESID 6 (Y): HA 5.290 5.290 4.803 0.487 RESID 6 (Y): C 174.380 174.380 173.237 1.143 RESID 6 (Y): CA 57.110 57.110 56.952 0.158 RESID 6 (Y): CB 41.850 41.850 42.287 -0.437 RESID 6 (Y): H 9.210 9.210 8.652 0.558 RESID 7 (E): N 122.360 122.360 127.186 -4.826 RESID 7 (E): HA 5.360 5.360 4.737 0.623 RESID 7 (E): C 175.390 175.390 174.397 0.993 RESID 7 (E): CA 54.980 54.980 54.553 0.427 RESID 7 (E): CB 33.050 33.050 32.468 0.582 RESID 7 (E): H 8.830 8.830 7.974 0.856 RESID 8 (N): N 119.960 119.960 124.167 -4.207 RESID 8 (N): HA 5.100 5.100 5.049 0.051 RESID 8 (N): CA 52.620 52.620 52.227 0.393 RESID 8 (N): CB 43.210 43.210 41.909 1.301 RESID 8 (N): H 8.800 8.800 8.948 -0.148 RESID 9 (E): N 121.420 121.420 123.654 -2.234 RESID 9 (E): HA 5.600 5.600 4.952 0.648 RESID 9 (E): C 174.590 174.590 175.147 -0.557 RESID 9 (E): CA 54.770 54.770 55.347 -0.577 RESID 9 (E): CB 33.750 33.750 32.332 1.418 RESID 9 (E): H 8.330 8.330 8.659 -0.329 RESID 10 (F): N 121.240 121.240 123.884 -2.644 RESID 10 (F): HA 5.020 5.020 4.867 0.153 RESID 10 (F): C 173.880 173.880 173.164 0.716 RESID 10 (F): CA 55.550 55.550 57.164 -1.614 RESID 10 (F): CB 41.470 41.470 43.414 -1.944 RESID 10 (F): H 8.760 8.760 8.507 0.253 RESID 11 (T): N 113.110 113.110 117.417 -4.307 RESID 11 (T): HA 5.170 5.170 4.705 0.465 RESID 11 (T): C 173.530 173.530 173.684 -0.154 RESID 11 (T): CA 60.940 60.940 60.253 0.687 RESID 11 (T): CB 71.260 71.260 69.766 1.494 RESID 11 (T): H 8.470 8.470 7.497 0.973 RESID 12 (S): N 115.490 115.490 121.498 -6.008 RESID 12 (S): C 173.530 173.530 173.124 0.406 RESID 12 (S): CA 56.460 56.460 57.215 -0.755 RESID 12 (S): CB 66.320 66.320 67.353 -1.033 RESID 12 (S): H 8.870 8.870 9.041 -0.171 RESID 13 (D): N 126.650 126.650 122.098 4.552 RESID 13 (D): HA 4.740 4.740 4.694 0.046 RESID 13 (D): C 174.520 174.520 176.150 -1.630 RESID 13 (D): CA 55.030 55.030 54.236 0.794 RESID 13 (D): CB 41.000 41.000 41.172 -0.172 RESID 13 (D): H 9.060 9.060 8.549 0.511 RESID 14 (I): N 123.580 123.580 115.946 7.634 RESID 14 (I): HA 4.350 4.350 4.005 0.345 RESID 14 (I): CA 57.390 57.390 60.774 -3.384 RESID 14 (I): CB 37.340 37.340 36.726 0.614 RESID 14 (I): H 8.470 8.470 8.288 0.182 RESID 15 (P): HA 4.440 4.440 4.746 -0.306 RESID 15 (P): C 177.130 177.130 177.973 -0.843 RESID 15 (P): CA 63.070 63.070 62.581 0.489 RESID 15 (P): CB 33.450 33.450 32.577 0.873 RESID 16 (A): N 126.780 126.780 126.061 0.719 RESID 16 (A): HA 4.000 4.000 3.997 0.003 RESID 16 (A): CA 57.100 57.100 57.150 -0.050 RESID 16 (A): CB 16.300 16.300 16.085 0.215 RESID 16 (A): H 8.570 8.570 8.540 0.030 RESID 17 (P): HA 3.900 3.900 4.432 -0.532 RESID 17 (P): C 179.610 179.610 179.230 0.380 RESID 17 (P): CA 66.010 66.010 65.650 0.360 RESID 17 (P): CB 30.900 30.900 31.322 -0.422 RESID 18 (K): N 116.630 116.630 118.923 -2.293 RESID 18 (K): HA 4.140 4.140 4.188 -0.048 RESID 18 (K): CA 59.270 59.270 59.563 -0.293 RESID 18 (K): CB 32.320 32.320 31.864 0.456 RESID 18 (K): H 6.710 6.710 8.065 -1.355 RESID 19 (L): N 118.930 118.930 120.734 -1.804 RESID 19 (L): HA 3.840 3.840 4.236 -0.396 RESID 19 (L): C 178.380 178.380 178.325 0.055 RESID 19 (L): CA 57.430 57.430 56.978 0.452 RESID 19 (L): CB 42.090 42.090 41.867 0.223 RESID 19 (L): H 7.950 7.950 8.385 -0.435 RESID 20 (F): N 118.660 118.660 120.559 -1.899 RESID 20 (F): HA 3.850 3.850 4.053 -0.203 RESID 20 (F): C 177.680 177.680 177.201 0.479 RESID 20 (F): CA 62.880 62.880 62.410 0.470 RESID 20 (F): CB 39.420 39.420 39.169 0.251 RESID 20 (F): H 9.040 9.040 8.663 0.377 RESID 21 (K): N 118.430 118.430 118.852 -0.422 RESID 21 (K): HA 3.770 3.770 3.903 -0.133 RESID 21 (K): C 176.400 176.400 178.908 -2.508 RESID 21 (K): CA 60.160 60.160 59.816 0.344 RESID 21 (K): CB 33.000 33.000 32.416 0.584 RESID 21 (K): H 7.630 7.630 8.362 -0.732 RESID 22 (A): N 118.710 118.710 119.232 -0.522 RESID 22 (A): HA 4.770 4.770 4.312 0.458 RESID 22 (A): C 175.450 175.450 178.090 -2.640 RESID 22 (A): CA 55.540 55.540 53.980 1.560 RESID 22 (A): CB 20.200 20.200 18.210 1.990 RESID 22 (A): H 7.390 7.390 7.662 -0.272 RESID 23 (F): N 109.720 109.720 116.931 -7.211 RESID 23 (F): HA 4.240 4.240 4.262 -0.022 RESID 23 (F): C 174.130 174.130 175.355 -1.225 RESID 23 (F): CA 58.320 58.320 60.142 -1.822 RESID 23 (F): CB 40.440 40.440 41.016 -0.576 RESID 23 (F): H 8.400 8.400 7.382 1.018 RESID 24 (V): N 113.250 113.250 111.674 1.576 RESID 24 (V): HA 3.320 3.320 3.618 -0.298 RESID 24 (V): C 177.660 177.660 176.903 0.757 RESID 24 (V): CA 63.500 63.500 62.736 0.764 RESID 24 (V): CB 30.880 30.880 32.852 -1.972 RESID 24 (V): H 7.220 7.220 7.566 -0.346 RESID 25 (L): N 116.250 116.250 120.461 -4.211 RESID 25 (L): HA 3.890 3.890 4.163 -0.273 RESID 25 (L): CA 57.910 57.910 57.302 0.608 RESID 25 (L): CB 41.000 41.000 42.202 -1.202 RESID 25 (L): H 7.180 7.180 8.136 -0.956 RESID 26 (D): N 117.160 117.160 116.778 0.382 RESID 26 (D): HA 5.300 5.300 4.637 0.663 RESID 26 (D): C 177.300 177.300 176.666 0.634 RESID 26 (D): CA 53.170 53.170 54.221 -1.051 RESID 26 (D): CB 42.920 42.920 40.544 2.376 RESID 26 (D): H 8.070 8.070 7.730 0.340 RESID 27 (A): N 123.040 123.040 123.344 -0.304 RESID 27 (A): HA 3.760 3.760 3.758 0.002 RESID 27 (A): C 178.900 178.900 178.636 0.264 RESID 27 (A): CA 56.040 56.040 54.914 1.126 RESID 27 (A): CB 19.430 19.430 18.221 1.209 RESID 27 (A): H 6.360 6.360 8.010 -1.650 RESID 28 (D): N 115.060 115.060 117.966 -2.906 RESID 28 (D): HA 3.980 3.980 4.209 -0.229 RESID 28 (D): C 175.850 175.850 176.778 -0.928 RESID 28 (D): CA 55.540 55.540 56.954 -1.414 RESID 28 (D): CB 39.640 39.640 40.185 -0.545 RESID 28 (D): H 8.290 8.290 8.500 -0.210 RESID 29 (N): N 113.110 113.110 115.249 -2.139 RESID 29 (N): HA 4.730 4.730 4.605 0.125 RESID 29 (N): C 176.430 176.430 176.666 -0.236 RESID 29 (N): CA 53.610 53.610 55.077 -1.467 RESID 29 (N): CB 40.260 40.260 38.987 1.273 RESID 29 (N): H 7.360 7.360 7.738 -0.378 RESID 30 (L): N 120.630 120.630 122.212 -1.582 RESID 30 (L): HA 4.020 4.020 3.989 0.031 RESID 30 (L): CA 57.800 57.800 57.075 0.724 RESID 30 (L): CB 42.780 42.780 41.706 1.074 RESID 30 (L): H 8.320 8.320 8.535 -0.215 RESID 31 (I): N 116.170 116.170 119.896 -3.726 RESID 31 (I): HA 3.650 3.650 3.554 0.096 RESID 31 (I): CA 66.800 66.800 67.511 -0.711 RESID 31 (I): CB 33.910 33.910 35.116 -1.206 RESID 31 (I): H 8.140 8.140 8.406 -0.266 RESID 32 (P): HA 4.520 4.520 4.199 0.321 RESID 32 (P): C 177.680 177.680 177.864 -0.184 RESID 32 (P): CA 65.520 65.520 64.854 0.666 RESID 32 (P): CB 31.520 31.520 31.223 0.297 RESID 33 (K): N 112.410 112.410 117.755 -5.345 RESID 33 (K): HA 4.150 4.150 3.986 0.164 RESID 33 (K): C 178.220 178.220 178.116 0.104 RESID 33 (K): CA 58.290 58.290 58.603 -0.313 RESID 33 (K): CB 32.910 32.910 31.971 0.939 RESID 33 (K): H 6.880 6.880 7.207 -0.327 RESID 34 (I): N 112.260 112.260 116.718 -4.458 RESID 34 (I): HA 4.320 4.320 3.997 0.323 RESID 34 (I): C 175.920 175.920 176.867 -0.947 RESID 34 (I): CA 61.820 61.820 63.816 -1.996 RESID 34 (I): CB 39.350 39.350 38.670 0.680 RESID 34 (I): H 7.560 7.560 7.680 -0.120 RESID 35 (A): N 124.420 124.420 120.371 4.049 RESID 35 (A): HA 4.970 4.970 4.792 0.178 RESID 35 (A): CA 50.360 50.360 50.078 0.283 RESID 35 (A): CB 19.260 19.260 18.939 0.321 RESID 35 (A): H 8.820 8.820 7.336 1.484 RESID 36 (P): HA 4.730 4.730 4.341 0.389 RESID 36 (P): C 177.890 177.890 177.791 0.099 RESID 36 (P): CA 64.240 64.240 64.547 -0.307 RESID 36 (P): CB 31.680 31.680 32.300 -0.620 RESID 37 (Q): N 115.580 115.580 118.105 -2.525 RESID 37 (Q): HA 4.250 4.250 4.075 0.175 RESID 37 (Q): C 177.740 177.740 176.907 0.833 RESID 37 (Q): CA 57.310 57.310 58.013 -0.703 RESID 37 (Q): CB 27.520 27.520 27.965 -0.445 RESID 37 (Q): H 8.660 8.660 8.484 0.176 RESID 38 (A): N 123.250 123.250 118.847 4.403 RESID 38 (A): HA 4.390 4.390 4.312 0.078 RESID 38 (A): C 177.850 177.850 177.144 0.706 RESID 38 (A): CA 53.500 53.500 53.351 0.149 RESID 38 (A): CB 19.830 19.830 19.763 0.067 RESID 38 (A): H 8.030 8.030 7.972 0.058 RESID 39 (V): N 117.330 117.330 109.891 7.439 RESID 39 (V): HA 4.130 4.130 4.443 -0.313 RESID 39 (V): C 172.750 172.750 174.538 -1.788 RESID 39 (V): CA 62.450 62.450 60.130 2.320 RESID 39 (V): CB 32.630 32.630 34.293 -1.663 RESID 39 (V): H 7.660 7.660 7.229 0.431 RESID 40 (K): N 125.270 125.270 121.916 3.354 RESID 40 (K): HA 4.460 4.460 4.171 0.289 RESID 40 (K): C 177.240 177.240 176.554 0.686 RESID 40 (K): CA 57.450 57.450 58.824 -1.374 RESID 40 (K): CB 34.000 34.000 33.371 0.629 RESID 40 (K): H 8.910 8.910 8.625 0.285 RESID 41 (C): N 112.210 112.210 115.529 -3.319 RESID 41 (C): HA 4.560 4.560 4.381 0.179 RESID 41 (C): C 170.900 170.900 172.302 -1.402 RESID 41 (C): CA 57.020 57.020 59.011 -1.990 RESID 41 (C): CB 29.800 29.800 30.058 -0.258 RESID 41 (C): H 7.680 7.680 7.806 -0.126 RESID 42 (A): N 125.620 125.620 127.561 -1.941 RESID 42 (A): HA 5.220 5.220 4.696 0.524 RESID 42 (A): C 175.690 175.690 175.774 -0.084 RESID 42 (A): CA 50.980 50.980 51.299 -0.319 RESID 42 (A): CB 22.000 22.000 19.780 2.220 RESID 42 (A): H 8.700 8.700 8.573 0.127 RESID 43 (E): N 120.730 120.730 123.919 -3.189 RESID 43 (E): HA 4.660 4.660 4.695 -0.035 RESID 43 (E): CA 54.370 54.370 54.472 -0.102 RESID 43 (E): CB 34.120 34.120 33.480 0.640 RESID 43 (E): H 8.810 8.810 8.782 0.028 RESID 44 (I): HA 4.040 4.040 4.501 -0.461 RESID 44 (I): C 176.190 176.190 176.266 -0.076 RESID 44 (I): CA 61.990 61.990 60.651 1.339 RESID 44 (I): CB 37.780 37.780 38.482 -0.702 RESID 45 (L): N 129.030 129.030 128.527 0.503 RESID 45 (L): HA 4.450 4.450 4.177 0.273 RESID 45 (L): C 177.270 177.270 177.260 0.010 RESID 45 (L): CA 56.010 56.010 57.477 -1.467 RESID 45 (L): CB 42.480 42.480 42.555 -0.075 RESID 45 (L): H 9.090 9.090 8.879 0.211 RESID 46 (E): N 116.640 116.640 113.769 2.871 RESID 46 (E): HA 4.610 4.610 4.476 0.134 RESID 46 (E): C 174.840 174.840 175.640 -0.800 RESID 46 (E): CA 55.610 55.610 55.650 -0.040 RESID 46 (E): CB 33.570 33.570 33.025 0.545 RESID 46 (E): H 7.700 7.700 7.516 0.184 RESID 47 (G): N 110.230 110.230 110.252 -0.022 RESID 47 (G): C 173.630 173.630 173.870 -0.240 RESID 47 (G): CA 44.680 44.680 45.704 -1.024 RESID 47 (G): H 8.620 8.620 8.777 -0.157 RESID 48 (D): N 115.220 115.220 120.742 -5.522 RESID 48 (D): HA 4.770 4.770 4.360 0.410 RESID 48 (D): C 177.340 177.340 175.973 1.367 RESID 48 (D): CA 52.920 52.920 54.814 -1.894 RESID 48 (D): CB 41.680 41.680 39.310 2.370 RESID 48 (D): H 7.960 7.960 8.442 -0.482 RESID 49 (G): N 110.900 110.900 101.814 9.086 RESID 49 (G): C 174.750 174.750 174.241 0.509 RESID 49 (G): CA 45.310 45.310 45.156 0.154 RESID 49 (G): H 8.750 8.750 8.441 0.309 RESID 50 (G): N 107.020 107.020 108.163 -1.143 RESID 50 (G): CA 43.600 43.600 42.738 0.862 RESID 50 (G): H 8.300 8.300 8.304 -0.004 RESID 51 (P): HA 3.960 3.960 4.206 -0.246 RESID 51 (P): C 176.780 176.780 177.670 -0.890 RESID 51 (P): CA 65.000 65.000 63.358 1.642 RESID 51 (P): CB 31.870 31.870 31.602 0.268 RESID 52 (G): N 114.320 114.320 114.342 -0.022 RESID 52 (G): C 174.170 174.170 174.240 -0.070 RESID 52 (G): CA 44.680 44.680 45.566 -0.886 RESID 52 (G): H 9.240 9.240 8.835 0.405 RESID 53 (T): N 118.900 118.900 116.091 2.809 RESID 53 (T): HA 4.660 4.660 4.612 0.048 RESID 53 (T): C 173.510 173.510 173.926 -0.416 RESID 53 (T): CA 64.580 64.580 62.695 1.885 RESID 53 (T): CB 70.070 70.070 69.879 0.191 RESID 53 (T): H 7.910 7.910 7.423 0.487 RESID 54 (I): N 124.830 124.830 125.305 -0.475 RESID 54 (I): HA 5.310 5.310 4.768 0.542 RESID 54 (I): C 175.260 175.260 175.107 0.153 RESID 54 (I): CA 59.870 59.870 58.645 1.224 RESID 54 (I): CB 39.450 39.450 38.386 1.064 RESID 54 (I): H 8.550 8.550 8.311 0.239 RESID 55 (K): N 126.970 126.970 126.271 0.699 RESID 55 (K): HA 5.300 5.300 5.245 0.055 RESID 55 (K): C 173.950 173.950 175.593 -1.643 RESID 55 (K): CA 53.830 53.830 54.472 -0.642 RESID 55 (K): CB 36.730 36.730 36.006 0.724 RESID 55 (K): H 9.400 9.400 9.296 0.104 RESID 56 (K): N 124.220 124.220 124.515 -0.295 RESID 56 (K): HA 5.280 5.280 4.953 0.327 RESID 56 (K): C 175.230 175.230 174.498 0.732 RESID 56 (K): CA 54.790 54.790 55.563 -0.773 RESID 56 (K): CB 36.060 36.060 36.182 -0.122 RESID 56 (K): H 9.360 9.360 9.204 0.156 RESID 57 (I): N 132.380 132.380 128.215 4.165 RESID 57 (I): HA 4.640 4.640 4.454 0.186 RESID 57 (I): C 174.840 174.840 174.873 -0.033 RESID 57 (I): CA 60.480 60.480 59.911 0.569 RESID 57 (I): CB 39.270 39.270 41.157 -1.887 RESID 57 (I): H 9.240 9.240 9.215 0.025 RESID 58 (T): N 122.310 122.310 121.836 0.474 RESID 58 (T): HA 5.180 5.180 4.960 0.220 RESID 58 (T): C 174.260 174.260 173.494 0.766 RESID 58 (T): CA 61.720 61.720 61.361 0.359 RESID 58 (T): CB 70.640 70.640 70.209 0.431 RESID 58 (T): H 8.720 8.720 8.215 0.505 RESID 59 (F): N 124.570 124.570 125.225 -0.655 RESID 59 (F): HA 5.020 5.020 4.931 0.089 RESID 59 (F): C 174.510 174.510 175.972 -1.462 RESID 59 (F): CA 56.450 56.450 57.281 -0.831 RESID 59 (F): CB 41.010 41.010 40.663 0.347 RESID 59 (F): H 8.570 8.570 8.681 -0.111 RESID 60 (G): N 104.600 104.600 109.374 -4.774 RESID 60 (G): C 173.500 173.500 174.451 -0.951 RESID 60 (G): CA 44.830 44.830 44.634 0.196 RESID 60 (G): H 7.800 7.800 8.819 -1.019 RESID 61 (E): N 119.400 119.400 119.854 -0.454 RESID 61 (E): HA 4.110 4.110 4.516 -0.406 RESID 61 (E): CA 56.800 56.800 55.525 1.275 RESID 61 (E): CB 30.940 30.940 31.740 -0.800 RESID 61 (E): H 8.290 8.290 7.965 0.325 RESID 62 (G): N 110.940 110.940 110.530 0.410 RESID 62 (G): CA 46.200 46.200 45.188 1.012 RESID 62 (G): H 8.870 8.870 8.506 0.364 RESID 66 (G): C 176.930 176.930 171.947 4.983 RESID 66 (G): CA 45.080 45.080 45.693 -0.613 RESID 67 (Y): N 115.490 115.490 119.197 -3.707 RESID 67 (Y): HA 5.580 5.580 5.704 -0.124 RESID 67 (Y): C 175.470 175.470 173.541 1.929 RESID 67 (Y): CA 55.920 55.920 56.874 -0.954 RESID 67 (Y): CB 41.720 41.720 41.520 0.200 RESID 67 (Y): H 8.110 8.110 7.969 0.141 RESID 68 (V): N 111.980 111.980 122.363 -10.383 RESID 68 (V): HA 5.020 5.020 4.526 0.494 RESID 68 (V): C 175.480 175.480 175.249 0.231 RESID 68 (V): CA 59.500 59.500 60.507 -1.007 RESID 68 (V): CB 36.460 36.460 35.136 1.324 RESID 68 (V): H 8.840 8.840 8.795 0.045 RESID 69 (K): N 118.430 118.430 125.034 -6.604 RESID 69 (K): HA 5.700 5.700 5.207 0.493 RESID 69 (K): C 175.740 175.740 175.345 0.395 RESID 69 (K): CA 55.370 55.370 54.397 0.973 RESID 69 (K): CB 36.580 36.580 35.483 1.097 RESID 69 (K): H 8.590 8.590 9.176 -0.586 RESID 70 (H): N 122.590 122.590 121.237 1.353 RESID 70 (H): HA 6.190 6.190 5.399 0.791 RESID 70 (H): C 174.590 174.590 173.599 0.991 RESID 70 (H): CA 51.840 51.840 55.311 -3.471 RESID 70 (H): CB 36.010 36.010 33.698 2.312 RESID 70 (H): H 9.160 9.160 8.728 0.432 RESID 71 (K): N 122.760 122.760 123.128 -0.368 RESID 71 (K): HA 5.490 5.490 5.634 -0.144 RESID 71 (K): C 175.500 175.500 174.827 0.673 RESID 71 (K): CA 54.040 54.040 53.772 0.268 RESID 71 (K): CB 35.870 35.870 36.602 -0.732 RESID 71 (K): H 9.460 9.460 9.371 0.089 RESID 72 (I): N 127.870 127.870 125.945 1.925 RESID 72 (I): HA 3.880 3.880 4.253 -0.373 RESID 72 (I): C 175.430 175.430 175.936 -0.506 RESID 72 (I): CA 62.400 62.400 60.732 1.668 RESID 72 (I): CB 38.040 38.040 39.468 -1.428 RESID 72 (I): H 9.320 9.320 8.495 0.825 RESID 73 (H): N 127.690 127.690 126.334 1.356 RESID 73 (H): HA 5.120 5.120 4.673 0.447 RESID 73 (H): C 176.240 176.240 175.193 1.047 RESID 73 (H): CA 56.970 56.970 57.811 -0.841 RESID 73 (H): CB 31.940 31.940 31.587 0.353 RESID 73 (H): H 9.080 9.080 8.364 0.716 RESID 74 (S): N 110.900 110.900 113.136 -2.236 RESID 74 (S): HA 4.760 4.760 4.625 0.135 RESID 74 (S): C 172.620 172.620 171.961 0.659 RESID 74 (S): CA 57.880 57.880 58.073 -0.193 RESID 74 (S): CB 66.790 66.790 65.340 1.450 RESID 74 (S): H 8.180 8.180 7.674 0.506 RESID 75 (I): N 123.780 123.780 119.328 4.452 RESID 75 (I): HA 4.680 4.680 5.031 -0.351 RESID 75 (I): C 174.010 174.010 174.378 -0.368 RESID 75 (I): CA 62.140 62.140 59.462 2.678 RESID 75 (I): CB 41.310 41.310 41.711 -0.401 RESID 75 (I): H 8.730 8.730 8.382 0.348 RESID 76 (D): N 127.280 127.280 126.264 1.016 RESID 76 (D): HA 5.080 5.080 5.055 0.025 RESID 76 (D): C 176.680 176.680 175.980 0.700 RESID 76 (D): CA 52.130 52.130 53.137 -1.007 RESID 76 (D): CB 41.550 41.550 41.844 -0.294 RESID 76 (D): H 9.110 9.110 9.129 -0.019 RESID 77 (K): N 122.400 122.400 123.025 -0.625 RESID 77 (K): HA 3.980 3.980 3.723 0.257 RESID 77 (K): C 175.980 175.980 177.252 -1.272 RESID 77 (K): CA 57.420 57.420 59.635 -2.215 RESID 77 (K): CB 32.780 32.780 32.390 0.390 RESID 77 (K): H 8.890 8.890 8.683 0.207 RESID 78 (V): N 119.300 119.300 117.366 1.934 RESID 78 (V): HA 3.660 3.660 3.599 0.061 RESID 78 (V): C 176.290 176.290 176.459 -0.169 RESID 78 (V): CA 64.420 64.420 64.507 -0.087 RESID 78 (V): CB 32.100 32.100 31.496 0.604 RESID 78 (V): H 8.110 8.110 8.020 0.090 RESID 79 (N): N 114.400 114.400 114.774 -0.374 RESID 79 (N): HA 4.480 4.480 4.614 -0.134 RESID 79 (N): C 173.670 173.670 174.923 -1.253 RESID 79 (N): CA 52.540 52.540 52.923 -0.383 RESID 79 (N): CB 39.090 39.090 37.935 1.155 RESID 79 (N): H 7.700 7.700 7.954 -0.254 RESID 80 (H): N 115.530 115.530 113.123 2.407 RESID 80 (H): C 173.450 173.450 173.070 0.380 RESID 80 (H): CA 56.530 56.530 56.879 -0.349 RESID 80 (H): CB 27.200 27.200 26.664 0.536 RESID 80 (H): H 6.980 6.980 7.131 -0.151 RESID 81 (T): N 109.600 109.600 113.491 -3.891 RESID 81 (T): HA 5.730 5.730 5.063 0.667 RESID 81 (T): C 172.980 172.980 172.919 0.061 RESID 81 (T): CA 60.190 60.190 61.668 -1.478 RESID 81 (T): CB 71.740 71.740 71.350 0.390 RESID 81 (T): H 7.990 7.990 7.735 0.255 RESID 82 (Y): N 125.000 125.000 128.707 -3.707 RESID 82 (Y): HA 5.700 5.700 4.990 0.710 RESID 82 (Y): C 173.600 173.600 173.277 0.323 RESID 82 (Y): CA 55.330 55.330 56.925 -1.595 RESID 82 (Y): CB 42.810 42.810 42.030 0.780 RESID 82 (Y): H 9.300 9.300 9.287 0.013 RESID 83 (S): N 121.820 121.820 123.443 -1.623 RESID 83 (S): HA 5.670 5.670 4.972 0.698 RESID 83 (S): C 173.490 173.490 172.835 0.655 RESID 83 (S): CA 56.420 56.420 57.315 -0.895 RESID 83 (S): CB 65.520 65.520 65.585 -0.065 RESID 83 (S): H 9.090 9.090 8.041 1.049 RESID 84 (Y): N 122.970 122.970 121.806 1.164 RESID 84 (Y): HA 5.230 5.230 5.198 0.032 RESID 84 (Y): C 172.530 172.530 173.063 -0.533 RESID 84 (Y): CA 56.420 56.420 56.408 0.012 RESID 84 (Y): CB 40.950 40.950 41.572 -0.621 RESID 84 (Y): H 8.790 8.790 9.077 -0.287 RESID 85 (S): N 114.200 114.200 113.080 1.120 RESID 85 (S): HA 5.700 5.700 5.351 0.349 RESID 85 (S): C 173.180 173.180 172.720 0.460 RESID 85 (S): CA 57.510 57.510 57.378 0.132 RESID 85 (S): CB 65.940 65.940 67.082 -1.142 RESID 85 (S): H 9.350 9.350 9.479 -0.129 RESID 86 (L): N 128.880 128.880 123.339 5.541 RESID 86 (L): HA 5.230 5.230 5.009 0.221 RESID 86 (L): C 176.230 176.230 176.681 -0.451 RESID 86 (L): CA 55.590 55.590 54.175 1.415 RESID 86 (L): CB 44.150 44.150 43.915 0.235 RESID 86 (L): H 9.900 9.900 8.775 1.125 RESID 87 (I): N 115.900 115.900 125.888 -9.988 RESID 87 (I): HA 4.930 4.930 4.081 0.849 RESID 87 (I): C 176.080 176.080 175.976 0.104 RESID 87 (I): CA 61.270 61.270 63.905 -2.635 RESID 87 (I): CB 39.830 39.830 39.017 0.813 RESID 87 (I): H 8.180 8.180 9.090 -0.910 RESID 88 (E): N 121.920 121.920 117.101 4.819 RESID 88 (E): HA 4.510 4.510 4.577 -0.067 RESID 88 (E): C 174.020 174.020 174.746 -0.726 RESID 88 (E): CA 57.040 57.040 55.022 2.018 RESID 88 (E): CB 34.970 34.970 33.206 1.764 RESID 88 (E): H 7.650 7.650 7.455 0.195 RESID 89 (G): N 111.650 111.650 107.346 4.304 RESID 89 (G): C 173.800 173.800 173.160 0.640 RESID 89 (G): CA 44.950 44.950 45.023 -0.073 RESID 89 (G): H 8.830 8.830 8.246 0.584 RESID 90 (D): N 119.650 119.650 122.340 -2.690 RESID 90 (D): HA 4.360 4.360 4.282 0.078 RESID 90 (D): C 176.570 176.570 178.226 -1.656 RESID 90 (D): CA 57.040 57.040 57.184 -0.144 RESID 90 (D): CB 41.280 41.280 40.663 0.617 RESID 90 (D): H 8.430 8.430 8.613 -0.183 RESID 91 (A): N 118.530 118.530 119.955 -1.425 RESID 91 (A): HA 4.240 4.240 4.152 0.088 RESID 91 (A): C 177.740 177.740 178.763 -1.023 RESID 91 (A): CA 53.210 53.210 54.267 -1.057 RESID 91 (A): CB 19.310 19.310 18.492 0.818 RESID 91 (A): H 7.810 7.810 8.233 -0.423 RESID 92 (L): N 117.330 117.330 118.353 -1.023 RESID 92 (L): HA 4.460 4.460 4.219 0.241 RESID 92 (L): C 176.210 176.210 177.234 -1.024 RESID 92 (L): CA 54.020 54.020 56.155 -2.135 RESID 92 (L): CB 40.210 40.210 42.565 -2.355 RESID 92 (L): H 7.600 7.600 7.262 0.338 RESID 93 (S): N 115.780 115.780 111.403 4.377 RESID 93 (S): HA 4.620 4.620 4.122 0.498 RESID 93 (S): C 173.970 173.970 174.541 -0.571 RESID 93 (S): CA 57.730 57.730 59.830 -2.100 RESID 93 (S): CB 64.920 64.920 63.394 1.526 RESID 93 (S): H 7.910 7.910 7.972 -0.062 RESID 94 (E): N 119.400 119.400 120.293 -0.893 RESID 94 (E): HA 4.160 4.160 4.173 -0.013 RESID 94 (E): C 176.570 176.570 176.833 -0.263 RESID 94 (E): CA 58.700 58.700 58.196 0.504 RESID 94 (E): CB 29.210 29.210 29.800 -0.590 RESID 94 (E): H 8.850 8.850 8.780 0.070 RESID 95 (N): N 113.460 113.460 117.435 -3.975 RESID 95 (N): HA 4.800 4.800 4.697 0.103 RESID 95 (N): C 174.070 174.070 174.888 -0.818 RESID 95 (N): CA 54.120 54.120 55.269 -1.149 RESID 95 (N): CB 39.350 39.350 39.410 -0.060 RESID 95 (N): H 8.290 8.290 8.120 0.170 RESID 96 (I): N 120.610 120.610 119.622 0.988 RESID 96 (I): HA 4.190 4.190 4.165 0.025 RESID 96 (I): CA 60.930 60.930 61.440 -0.510 RESID 96 (I): CB 38.870 38.870 38.533 0.337 RESID 96 (I): H 7.770 7.770 7.596 0.174 RESID 97 (E): N 126.670 126.670 126.771 -0.101 RESID 97 (E): HA 4.790 4.790 4.509 0.281 RESID 97 (E): CA 56.200 56.200 55.301 0.899 RESID 97 (E): CB 32.950 32.950 30.905 2.045 RESID 97 (E): H 8.460 8.460 8.977 -0.517 RESID 98 (K): HA 4.710 4.710 4.328 0.382 RESID 98 (K): C 173.650 173.650 176.483 -2.833 RESID 98 (K): CA 55.970 55.970 57.642 -1.672 RESID 98 (K): CB 34.800 34.800 33.047 1.753 RESID 99 (I): N 120.290 120.290 119.210 1.080 RESID 99 (I): HA 4.790 4.790 4.621 0.169 RESID 99 (I): C 174.690 174.690 174.551 0.139 RESID 99 (I): CA 60.300 60.300 59.859 0.441 RESID 99 (I): CB 41.550 41.550 41.144 0.406 RESID 99 (I): H 7.720 7.720 8.159 -0.439 RESID 100 (D): N 126.970 126.970 126.389 0.581 RESID 100 (D): HA 5.100 5.100 4.812 0.288 RESID 100 (D): C 174.490 174.490 174.244 0.246 RESID 100 (D): CA 52.630 52.630 52.877 -0.247 RESID 100 (D): CB 42.850 42.850 41.927 0.923 RESID 100 (D): H 9.220 9.220 8.482 0.738 RESID 101 (Y): N 120.640 120.640 124.272 -3.632 RESID 101 (Y): HA 5.280 5.280 4.972 0.308 RESID 101 (Y): C 175.740 175.740 175.330 0.410 RESID 101 (Y): CA 56.980 56.980 56.462 0.518 RESID 101 (Y): CB 41.640 41.640 41.342 0.298 RESID 101 (Y): H 9.140 9.140 8.915 0.225 RESID 102 (E): N 122.040 122.040 121.833 0.207 RESID 102 (E): HA 5.130 5.130 4.803 0.327 RESID 102 (E): C 175.360 175.360 175.666 -0.306 RESID 102 (E): CA 55.870 55.870 55.256 0.614 RESID 102 (E): CB 33.070 33.070 33.916 -0.846 RESID 102 (E): H 8.670 8.670 9.370 -0.700 RESID 103 (T): N 125.840 125.840 120.229 5.611 RESID 103 (T): HA 5.580 5.580 5.087 0.493 RESID 103 (T): C 172.780 172.780 173.141 -0.361 RESID 103 (T): CA 62.150 62.150 61.739 0.412 RESID 103 (T): CB 71.750 71.750 71.168 0.582 RESID 103 (T): H 9.550 9.550 9.243 0.307 RESID 104 (K): N 126.990 126.990 127.538 -0.548 RESID 104 (K): HA 5.240 5.240 4.802 0.438 RESID 104 (K): C 174.300 174.300 173.993 0.307 RESID 104 (K): CA 55.330 55.330 55.069 0.261 RESID 104 (K): CB 35.940 35.940 35.951 -0.011 RESID 104 (K): H 9.430 9.430 9.205 0.225 RESID 105 (L): N 124.700 124.700 127.311 -2.611 RESID 105 (L): HA 5.210 5.210 4.691 0.519 RESID 105 (L): C 175.780 175.780 176.109 -0.329 RESID 105 (L): CA 54.620 54.620 53.703 0.917 RESID 105 (L): CB 41.950 41.950 41.737 0.213 RESID 105 (L): H 8.410 8.410 8.253 0.157 RESID 106 (V): N 123.290 123.290 122.690 0.600 RESID 106 (V): HA 4.430 4.430 4.375 0.055 RESID 106 (V): C 175.560 175.560 174.536 1.024 RESID 106 (V): CA 60.470 60.470 60.670 -0.200 RESID 106 (V): CB 35.020 35.020 35.222 -0.202 RESID 106 (V): H 9.180 9.180 9.208 -0.028 RESID 107 (S): N 121.800 121.800 120.146 1.654 RESID 107 (S): HA 4.660 4.660 4.722 -0.062 RESID 107 (S): C 173.600 173.600 173.606 -0.006 RESID 107 (S): CA 59.860 59.860 56.996 2.864 RESID 107 (S): CB 63.250 63.250 64.841 -1.591 RESID 107 (S): H 8.910 8.910 8.353 0.557 RESID 108 (A): N 129.210 129.210 125.228 3.982 RESID 108 (A): HA 4.630 4.630 4.897 -0.267 RESID 108 (A): CA 49.620 49.620 48.557 1.063 RESID 108 (A): CB 18.800 18.800 18.808 -0.008 RESID 108 (A): H 8.310 8.310 8.559 -0.249 RESID 109 (P): HA 4.420 4.420 4.273 0.147 RESID 109 (P): CA 63.700 63.700 64.837 -1.137 RESID 109 (P): CB 32.200 32.200 31.528 0.672 RESID 110 (H): HA 4.770 4.770 4.477 0.293 RESID 110 (H): C 175.760 175.760 175.795 -0.035 RESID 110 (H): CA 55.390 55.390 56.646 -1.256 RESID 110 (H): CB 29.410 29.410 30.325 -0.915 RESID 111 (G): N 108.720 108.720 107.692 1.028 RESID 111 (G): C 174.390 174.390 174.063 0.327 RESID 111 (G): CA 45.130 45.130 44.987 0.143 RESID 111 (G): H 7.730 7.730 7.784 -0.054 RESID 112 (G): N 107.670 107.670 108.592 -0.922 RESID 112 (G): C 174.150 174.150 172.992 1.158 RESID 112 (G): CA 44.420 44.420 44.340 0.079 RESID 112 (G): H 7.600 7.600 8.022 -0.422 RESID 113 (T): N 119.830 119.830 115.917 3.913 RESID 113 (T): HA 5.060 5.060 4.891 0.169 RESID 113 (T): C 173.250 173.250 173.233 0.017 RESID 113 (T): CA 62.990 62.990 62.119 0.871 RESID 113 (T): CB 72.270 72.270 71.028 1.242 RESID 113 (T): H 9.070 9.070 8.165 0.905 RESID 114 (I): N 127.600 127.600 127.092 0.508 RESID 114 (I): HA 4.510 4.510 4.601 -0.090 RESID 114 (I): C 174.370 174.370 174.497 -0.127 RESID 114 (I): CA 61.160 61.160 60.639 0.521 RESID 114 (I): CB 39.970 39.970 39.875 0.095 RESID 114 (I): H 9.490 9.490 9.248 0.242 RESID 115 (I): N 129.200 129.200 126.238 2.962 RESID 115 (I): HA 4.500 4.500 4.874 -0.374 RESID 115 (I): C 175.000 175.000 174.934 0.066 RESID 115 (I): CA 61.400 61.400 60.096 1.304 RESID 115 (I): CB 38.000 38.000 40.239 -2.239 RESID 115 (I): H 9.220 9.220 9.282 -0.062 RESID 116 (K): N 127.550 127.550 128.266 -0.716 RESID 116 (K): HA 5.170 5.170 5.221 -0.051 RESID 116 (K): C 176.300 176.300 175.798 0.502 RESID 116 (K): CA 55.370 55.370 54.976 0.394 RESID 116 (K): CB 34.580 34.580 34.961 -0.381 RESID 116 (K): H 9.130 9.130 9.083 0.047 RESID 117 (T): N 120.940 120.940 122.425 -1.485 RESID 117 (T): HA 5.730 5.730 5.361 0.369 RESID 117 (T): C 174.620 174.620 173.727 0.893 RESID 117 (T): CA 60.990 60.990 61.724 -0.733 RESID 117 (T): CB 71.750 71.750 71.852 -0.102 RESID 117 (T): H 9.020 9.020 9.113 -0.093 RESID 118 (T): N 125.750 125.750 123.251 2.499 RESID 118 (T): HA 5.170 5.170 5.431 -0.261 RESID 118 (T): C 173.760 173.760 173.659 0.101 RESID 118 (T): CA 61.800 61.800 61.408 0.391 RESID 118 (T): CB 70.720 70.720 71.013 -0.293 RESID 118 (T): H 9.500 9.500 8.841 0.659 RESID 119 (S): N 122.250 122.250 119.687 2.563 RESID 119 (S): HA 5.270 5.270 5.081 0.189 RESID 119 (S): C 172.960 172.960 172.376 0.584 RESID 119 (S): CA 55.860 55.860 57.247 -1.387 RESID 119 (S): CB 66.720 66.720 66.410 0.310 RESID 119 (S): H 9.410 9.410 9.020 0.390 RESID 120 (K): N 124.120 124.120 123.804 0.316 RESID 120 (K): HA 5.240 5.240 4.626 0.614 RESID 120 (K): C 174.780 174.780 173.945 0.835 RESID 120 (K): CA 54.830 54.830 55.494 -0.664 RESID 120 (K): CB 36.160 36.160 36.162 -0.002 RESID 120 (K): H 9.150 9.150 7.882 1.268 RESID 121 (Y): N 126.500 126.500 124.113 2.387 RESID 121 (Y): CA 58.000 58.000 57.118 0.882 RESID 121 (Y): CB 40.200 40.200 40.424 -0.224 RESID 121 (Y): H 9.800 9.800 8.885 0.915 RESID 122 (H): C 174.670 174.670 174.769 -0.099 RESID 123 (T): N 125.750 125.750 112.151 13.599 RESID 123 (T): HA 5.400 5.400 4.842 0.558 RESID 123 (T): C 174.460 174.460 174.437 0.023 RESID 123 (T): CA 60.230 60.230 59.748 0.482 RESID 123 (T): CB 71.260 71.260 72.182 -0.922 RESID 123 (T): H 8.920 8.920 8.345 0.575 RESID 124 (K): N 121.170 121.170 121.156 0.014 RESID 124 (K): HA 4.760 4.760 4.319 0.441 RESID 124 (K): C 176.450 176.450 177.325 -0.875 RESID 124 (K): CA 55.510 55.510 58.887 -3.377 RESID 124 (K): CB 33.900 33.900 32.724 1.176 RESID 124 (K): H 8.590 8.590 8.315 0.275 RESID 125 (G): N 110.070 110.070 105.613 4.457 RESID 125 (G): C 173.620 173.620 174.568 -0.948 RESID 125 (G): CA 45.270 45.270 45.332 -0.062 RESID 125 (G): H 8.390 8.390 8.026 0.364 RESID 126 (D): N 120.070 120.070 120.081 -0.011 RESID 126 (D): HA 4.670 4.670 4.743 -0.073 RESID 126 (D): C 175.580 175.580 176.354 -0.774 RESID 126 (D): CA 54.290 54.290 53.747 0.543 RESID 126 (D): CB 40.360 40.360 41.498 -1.139 RESID 126 (D): H 8.440 8.440 8.318 0.122 RESID 127 (V): N 119.620 119.620 119.432 0.188 RESID 127 (V): HA 4.240 4.240 3.954 0.286 RESID 127 (V): C 174.610 174.610 175.123 -0.513 RESID 127 (V): CA 61.230 61.230 63.201 -1.971 RESID 127 (V): CB 34.250 34.250 31.549 2.701 RESID 127 (V): H 7.620 7.620 7.752 -0.132 RESID 128 (E): N 125.030 125.030 124.694 0.336 RESID 128 (E): HA 4.130 4.130 4.702 -0.572 RESID 128 (E): C 175.680 175.680 175.265 0.415 RESID 128 (E): CA 55.540 55.540 54.979 0.561 RESID 128 (E): CB 30.790 30.790 32.708 -1.918 RESID 128 (E): H 8.330 8.330 8.038 0.292 RESID 129 (I): N 124.070 124.070 119.885 4.185 RESID 129 (I): HA 3.960 3.960 4.266 -0.306 RESID 129 (I): C 175.960 175.960 174.717 1.243 RESID 129 (I): CA 59.350 59.350 59.985 -0.635 RESID 129 (I): CB 36.680 36.680 39.756 -3.076 RESID 129 (I): H 7.380 7.380 8.363 -0.983 RESID 130 (K): N 127.800 127.800 123.150 4.650 RESID 130 (K): HA 4.280 4.280 4.644 -0.364 RESID 130 (K): C 177.660 177.660 176.823 0.837 RESID 130 (K): CA 55.850 55.850 55.130 0.720 RESID 130 (K): CB 32.810 32.810 33.355 -0.545 RESID 130 (K): H 8.790 8.790 8.459 0.331 RESID 131 (E): N 125.060 125.060 125.540 -0.480 RESID 131 (E): HA 3.810 3.810 3.877 -0.067 RESID 131 (E): C 178.630 178.630 178.232 0.398 RESID 131 (E): CA 59.510 59.510 59.819 -0.309 RESID 131 (E): CB 29.300 29.300 29.398 -0.098 RESID 131 (E): H 8.880 8.880 9.139 -0.259 RESID 132 (E): N 117.220 117.220 116.796 0.424 RESID 132 (E): HA 3.980 3.980 4.008 -0.028 RESID 132 (E): C 178.630 178.630 179.160 -0.530 RESID 132 (E): CA 59.610 59.610 59.249 0.361 RESID 132 (E): CB 28.980 28.980 28.829 0.151 RESID 132 (E): H 9.200 9.200 8.973 0.227 RESID 133 (H): N 119.810 119.810 119.774 0.036 RESID 133 (H): HA 4.470 4.470 4.329 0.141 RESID 133 (H): C 178.430 178.430 177.571 0.859 RESID 133 (H): CA 59.130 59.130 59.324 -0.194 RESID 133 (H): CB 31.320 31.320 29.711 1.609 RESID 133 (H): H 7.500 7.500 7.667 -0.167 RESID 134 (V): N 120.370 120.370 120.046 0.324 RESID 134 (V): HA 3.650 3.650 3.397 0.253 RESID 134 (V): C 179.170 179.170 177.473 1.697 RESID 134 (V): CA 65.180 65.180 67.335 -2.155 RESID 134 (V): CB 31.710 31.710 31.478 0.232 RESID 134 (V): H 7.290 7.290 7.788 -0.498 RESID 135 (K): N 121.310 121.310 120.225 1.085 RESID 135 (K): HA 3.960 3.960 3.800 0.160 RESID 135 (K): C 178.310 178.310 178.045 0.265 RESID 135 (K): CA 59.330 59.330 59.049 0.281 RESID 135 (K): CB 32.180 32.180 31.854 0.326 RESID 135 (K): H 8.310 8.310 8.270 0.040 RESID 136 (A): N 121.150 121.150 120.033 1.117 RESID 136 (A): HA 4.230 4.230 4.077 0.153 RESID 136 (A): C 180.930 180.930 179.669 1.261 RESID 136 (A): CA 55.020 55.020 55.069 -0.049 RESID 136 (A): CB 17.750 17.750 18.008 -0.258 RESID 136 (A): H 7.950 7.950 7.523 0.427 RESID 137 (G): N 105.640 105.640 106.432 -0.792 RESID 137 (G): C 177.000 177.000 176.356 0.644 RESID 137 (G): CA 47.160 47.160 47.105 0.055 RESID 137 (G): H 7.930 7.930 7.632 0.298 RESID 138 (K): N 124.210 124.210 121.547 2.663 RESID 138 (K): HA 4.230 4.230 4.054 0.176 RESID 138 (K): C 178.860 178.860 179.294 -0.434 RESID 138 (K): CA 59.790 59.790 59.231 0.559 RESID 138 (K): CB 32.670 32.670 31.726 0.944 RESID 138 (K): H 7.960 7.960 8.091 -0.131 RESID 139 (E): N 119.720 119.720 119.768 -0.048 RESID 139 (E): HA 4.140 4.140 4.030 0.110 RESID 139 (E): C 179.710 179.710 179.176 0.534 RESID 139 (E): CA 59.180 59.180 59.608 -0.428 RESID 139 (E): CB 29.300 29.300 29.362 -0.062 RESID 139 (E): H 8.370 8.370 7.763 0.607 RESID 140 (K): N 120.270 120.270 119.053 1.217 RESID 140 (K): HA 4.110 4.110 3.947 0.163 RESID 140 (K): C 179.210 179.210 179.154 0.056 RESID 140 (K): CA 59.610 59.610 59.666 -0.056 RESID 140 (K): CB 32.380 32.380 32.312 0.068 RESID 140 (K): H 8.140 8.140 7.645 0.495 RESID 141 (A): N 121.910 121.910 121.574 0.336 RESID 141 (A): HA 4.040 4.040 4.121 -0.081 RESID 141 (A): C 179.530 179.530 179.648 -0.118 RESID 141 (A): CA 55.020 55.020 54.986 0.034 RESID 141 (A): CB 18.380 18.380 18.281 0.099 RESID 141 (A): H 7.730 7.730 8.162 -0.432 RESID 142 (A): N 120.440 120.440 121.045 -0.605 RESID 142 (A): HA 3.880 3.880 3.938 -0.058 RESID 142 (A): C 180.080 180.080 178.616 1.464 RESID 142 (A): CA 54.900 54.900 55.218 -0.318 RESID 142 (A): CB 18.230 18.230 18.104 0.126 RESID 142 (A): H 8.280 8.280 8.463 -0.183 RESID 143 (H): N 118.280 118.280 117.421 0.859 RESID 143 (H): HA 4.350 4.350 4.391 -0.041 RESID 143 (H): C 177.350 177.350 177.417 -0.067 RESID 143 (H): CA 59.430 59.430 59.643 -0.213 RESID 143 (H): CB 30.750 30.750 30.212 0.538 RESID 143 (H): H 8.030 8.030 7.893 0.137 RESID 144 (L): N 118.820 118.820 119.783 -0.963 RESID 144 (L): HA 3.910 3.910 3.930 -0.020 RESID 144 (L): C 179.040 179.040 178.745 0.295 RESID 144 (L): CA 58.080 58.080 57.445 0.635 RESID 144 (L): CB 40.960 40.960 41.596 -0.636 RESID 144 (L): H 7.700 7.700 7.505 0.195 RESID 145 (F): N 116.920 116.920 117.955 -1.035 RESID 145 (F): HA 4.000 4.000 4.050 -0.050 RESID 145 (F): C 177.900 177.900 177.736 0.164 RESID 145 (F): CA 62.150 62.150 62.469 -0.319 RESID 145 (F): CB 37.750 37.750 38.073 -0.323 RESID 145 (F): H 8.100 8.100 7.992 0.108 RESID 146 (K): N 119.710 119.710 120.161 -0.451 RESID 146 (K): HA 4.130 4.130 4.139 -0.009 RESID 146 (K): C 177.750 177.750 178.660 -0.910 RESID 146 (K): CA 58.900 58.900 59.747 -0.847 RESID 146 (K): CB 32.280 32.280 32.217 0.063 RESID 146 (K): H 8.040 8.040 7.343 0.697 RESID 147 (L): N 118.970 118.970 117.713 1.257 RESID 147 (L): HA 4.000 4.000 3.793 0.207 RESID 147 (L): C 180.460 180.460 178.945 1.515 RESID 147 (L): CA 57.470 57.470 57.448 0.022 RESID 147 (L): CB 42.400 42.400 41.548 0.852 RESID 147 (L): H 7.960 7.960 7.220 0.740 RESID 148 (I): N 121.410 121.410 119.927 1.483 RESID 148 (I): HA 3.540 3.540 3.708 -0.168 RESID 148 (I): C 177.030 177.030 178.269 -1.239 RESID 148 (I): CA 65.400 65.400 65.660 -0.260 RESID 148 (I): CB 37.690 37.690 37.732 -0.042 RESID 148 (I): H 8.200 8.200 7.449 0.751 RESID 149 (E): N 120.450 120.450 118.794 1.656 RESID 149 (E): HA 3.680 3.680 4.132 -0.452 RESID 149 (E): C 178.540 178.540 179.340 -0.800 RESID 149 (E): CA 60.320 60.320 59.746 0.574 RESID 149 (E): CB 28.830 28.830 28.926 -0.096 RESID 149 (E): H 8.680 8.680 7.865 0.815 RESID 150 (G): N 104.450 104.450 108.846 -4.396 RESID 150 (G): C 175.670 175.670 176.127 -0.457 RESID 150 (G): CA 47.250 47.250 47.270 -0.020 RESID 150 (G): H 8.180 8.180 8.503 -0.323 RESID 151 (Y): N 122.120 122.120 122.171 -0.051 RESID 151 (Y): HA 4.380 4.380 4.304 0.076 RESID 151 (Y): C 179.360 179.360 178.686 0.674 RESID 151 (Y): CA 62.320 62.320 60.449 1.871 RESID 151 (Y): CB 36.390 36.390 37.831 -1.441 RESID 151 (Y): H 7.910 7.910 7.764 0.146 RESID 152 (L): N 120.020 120.020 118.694 1.326 RESID 152 (L): HA 4.030 4.030 3.843 0.187 RESID 152 (L): C 180.320 180.320 178.880 1.440 RESID 152 (L): CA 57.760 57.760 57.700 0.060 RESID 152 (L): CB 41.000 41.000 41.592 -0.592 RESID 152 (L): H 8.630 8.630 7.750 0.880 RESID 153 (K): N 119.730 119.730 119.543 0.187 RESID 153 (K): HA 3.970 3.970 4.011 -0.041 RESID 153 (K): C 178.150 178.150 178.507 -0.357 RESID 153 (K): CA 59.400 59.400 59.193 0.207 RESID 153 (K): CB 32.350 32.350 32.636 -0.286 RESID 153 (K): H 8.260 8.260 8.318 -0.058 RESID 154 (D): N 117.020 117.020 116.835 0.185 RESID 154 (D): HA 4.000 4.000 4.516 -0.516 RESID 154 (D): C 175.660 175.660 176.743 -1.083 RESID 154 (D): CA 55.030 55.030 56.011 -0.981 RESID 154 (D): H 7.560 7.560 7.722 -0.162 RESID 155 (H): N 117.160 117.160 118.495 -1.335 RESID 155 (H): HA 4.900 4.900 4.320 0.580 RESID 155 (H): CA 54.150 54.150 55.216 -1.066 RESID 155 (H): CB 27.990 27.990 29.429 -1.439 RESID 155 (H): H 7.430 7.430 7.690 -0.260 N HA C CA CB H RESID 4 (Y): -5.315 -0.079 -1.083 0.274 1.097 0.179 RESID 5 (T): 0.991 0.407 -0.423 -0.041 0.549 -0.283 RESID 6 (Y): -0.777 0.487 1.143 0.158 -0.437 0.558 RESID 7 (E): -4.826 0.623 0.993 0.427 0.582 0.856 RESID 8 (N): -4.207 0.051 ----- 0.393 1.301 -0.148 RESID 9 (E): -2.234 0.648 -0.557 -0.577 1.418 -0.329 RESID 10 (F): -2.644 0.153 0.716 -1.614 -1.944 0.253 RESID 11 (T): -4.307 0.465 -0.154 0.687 1.494 0.973 RESID 12 (S): -6.008 ----- 0.406 -0.755 -1.033 -0.171 RESID 13 (D): 4.552 0.046 -1.630 0.794 -0.172 0.511 RESID 14 (I): 7.634 0.345 ----- -3.384 0.614 0.182 RESID 15 (P): ----- -0.306 -0.843 0.489 0.873 ----- RESID 16 (A): 0.719 0.003 ----- -0.050 0.215 0.030 RESID 17 (P): ----- -0.532 0.380 0.360 -0.422 ----- RESID 18 (K): -2.293 -0.048 ----- -0.293 0.456 -1.355 RESID 19 (L): -1.804 -0.396 0.055 0.452 0.223 -0.435 RESID 20 (F): -1.899 -0.203 0.479 0.470 0.251 0.377 RESID 21 (K): -0.422 -0.133 -2.508 0.344 0.584 -0.732 RESID 22 (A): -0.522 0.458 -2.640 1.560 1.990 -0.272 RESID 23 (F): -7.211 -0.022 -1.225 -1.822 -0.576 1.018 RESID 24 (V): 1.576 -0.298 0.757 0.764 -1.972 -0.346 RESID 25 (L): -4.211 -0.273 ----- 0.608 -1.202 -0.956 RESID 26 (D): 0.382 0.663 0.634 -1.051 2.376 0.340 RESID 27 (A): -0.304 0.002 0.264 1.126 1.209 -1.650 RESID 28 (D): -2.906 -0.229 -0.928 -1.414 -0.545 -0.210 RESID 29 (N): -2.139 0.125 -0.236 -1.467 1.273 -0.378 RESID 30 (L): -1.582 0.031 ----- 0.724 1.074 -0.215 RESID 31 (I): -3.726 0.096 ----- -0.711 -1.206 -0.266 RESID 32 (P): ----- 0.321 -0.184 0.666 0.297 ----- RESID 33 (K): -5.345 0.164 0.104 -0.313 0.939 -0.327 RESID 34 (I): -4.458 0.323 -0.947 -1.996 0.680 -0.120 RESID 35 (A): 4.049 0.178 ----- 0.283 0.321 1.484 RESID 36 (P): ----- 0.389 0.099 -0.307 -0.620 ----- RESID 37 (Q): -2.525 0.175 0.833 -0.703 -0.445 0.176 RESID 38 (A): 4.403 0.078 0.706 0.149 0.067 0.058 RESID 39 (V): 7.439 -0.313 -1.788 2.320 -1.663 0.431 RESID 40 (K): 3.354 0.289 0.686 -1.374 0.629 0.285 RESID 41 (C): -3.319 0.179 -1.402 -1.990 -0.258 -0.126 RESID 42 (A): -1.941 0.524 -0.084 -0.319 2.220 0.127 RESID 43 (E): -3.189 -0.035 ----- -0.102 0.640 0.028 RESID 44 (I): ----- -0.461 -0.076 1.339 -0.702 ----- RESID 45 (L): 0.503 0.273 0.010 -1.467 -0.075 0.211 RESID 46 (E): 2.871 0.134 -0.800 -0.040 0.545 0.184 RESID 47 (G): -0.022 ----- -0.240 -1.024 ----- -0.157 RESID 48 (D): -5.522 0.410 1.367 -1.894 2.370 -0.482 RESID 49 (G): 9.086 ----- 0.509 0.154 ----- 0.309 RESID 50 (G): -1.143 ----- ----- 0.862 ----- -0.004 RESID 51 (P): ----- -0.246 -0.890 1.642 0.268 ----- RESID 52 (G): -0.022 ----- -0.070 -0.886 ----- 0.405 RESID 53 (T): 2.809 0.048 -0.416 1.885 0.191 0.487 RESID 54 (I): -0.475 0.542 0.153 1.224 1.064 0.239 RESID 55 (K): 0.699 0.055 -1.643 -0.642 0.724 0.104 RESID 56 (K): -0.295 0.327 0.732 -0.773 -0.122 0.156 RESID 57 (I): 4.165 0.186 -0.033 0.569 -1.887 0.025 RESID 58 (T): 0.474 0.220 0.766 0.359 0.431 0.505 RESID 59 (F): -0.655 0.089 -1.462 -0.831 0.347 -0.111 RESID 60 (G): -4.774 ----- -0.951 0.196 ----- -1.019 RESID 61 (E): -0.454 -0.406 ----- 1.275 -0.800 0.325 RESID 62 (G): 0.410 ----- ----- 1.012 ----- 0.364 RESID 66 (G): ----- ----- 4.983 -0.613 ----- ----- RESID 67 (Y): -3.707 -0.124 1.929 -0.954 0.200 0.141 RESID 68 (V): -10.383 0.494 0.231 -1.007 1.324 0.045 RESID 69 (K): -6.604 0.493 0.395 0.973 1.097 -0.586 RESID 70 (H): 1.353 0.791 0.991 -3.471 2.312 0.432 RESID 71 (K): -0.368 -0.144 0.673 0.268 -0.732 0.089 RESID 72 (I): 1.925 -0.373 -0.506 1.668 -1.428 0.825 RESID 73 (H): 1.356 0.447 1.047 -0.841 0.353 0.716 RESID 74 (S): -2.236 0.135 0.659 -0.193 1.450 0.506 RESID 75 (I): 4.452 -0.351 -0.368 2.678 -0.401 0.348 RESID 76 (D): 1.016 0.025 0.700 -1.007 -0.294 -0.019 RESID 77 (K): -0.625 0.257 -1.272 -2.215 0.390 0.207 RESID 78 (V): 1.934 0.061 -0.169 -0.087 0.604 0.090 RESID 79 (N): -0.374 -0.134 -1.253 -0.383 1.155 -0.254 RESID 80 (H): 2.407 ----- 0.380 -0.349 0.536 -0.151 RESID 81 (T): -3.891 0.667 0.061 -1.478 0.390 0.255 RESID 82 (Y): -3.707 0.710 0.323 -1.595 0.780 0.013 RESID 83 (S): -1.623 0.698 0.655 -0.895 -0.065 1.049 RESID 84 (Y): 1.164 0.032 -0.533 0.012 -0.621 -0.287 RESID 85 (S): 1.120 0.349 0.460 0.132 -1.142 -0.129 RESID 86 (L): 5.541 0.221 -0.451 1.415 0.235 1.125 RESID 87 (I): -9.988 0.849 0.104 -2.635 0.813 -0.910 RESID 88 (E): 4.819 -0.067 -0.726 2.018 1.764 0.195 RESID 89 (G): 4.304 ----- 0.640 -0.073 ----- 0.584 RESID 90 (D): -2.690 0.078 -1.656 -0.144 0.617 -0.183 RESID 91 (A): -1.425 0.088 -1.023 -1.057 0.818 -0.423 RESID 92 (L): -1.023 0.241 -1.024 -2.135 -2.355 0.338 RESID 93 (S): 4.377 0.498 -0.571 -2.100 1.526 -0.062 RESID 94 (E): -0.893 -0.013 -0.263 0.504 -0.590 0.070 RESID 95 (N): -3.975 0.103 -0.818 -1.149 -0.060 0.170 RESID 96 (I): 0.988 0.025 ----- -0.510 0.337 0.174 RESID 97 (E): -0.101 0.281 ----- 0.899 2.045 -0.517 RESID 98 (K): ----- 0.382 -2.833 -1.672 1.753 ----- RESID 99 (I): 1.080 0.169 0.139 0.441 0.406 -0.439 RESID 100 (D): 0.581 0.288 0.246 -0.247 0.923 0.738 RESID 101 (Y): -3.632 0.308 0.410 0.518 0.298 0.225 RESID 102 (E): 0.207 0.327 -0.306 0.614 -0.846 -0.700 RESID 103 (T): 5.611 0.493 -0.361 0.412 0.582 0.307 RESID 104 (K): -0.548 0.438 0.307 0.261 -0.011 0.225 RESID 105 (L): -2.611 0.519 -0.329 0.917 0.213 0.157 RESID 106 (V): 0.600 0.055 1.024 -0.200 -0.202 -0.028 RESID 107 (S): 1.654 -0.062 -0.006 2.864 -1.591 0.557 RESID 108 (A): 3.982 -0.267 ----- 1.063 -0.008 -0.249 RESID 109 (P): ----- 0.147 ----- -1.137 0.672 ----- RESID 110 (H): ----- 0.293 -0.035 -1.256 -0.915 ----- RESID 111 (G): 1.028 ----- 0.327 0.143 ----- -0.054 RESID 112 (G): -0.922 ----- 1.158 0.079 ----- -0.422 RESID 113 (T): 3.913 0.169 0.017 0.871 1.242 0.905 RESID 114 (I): 0.508 -0.090 -0.127 0.521 0.095 0.242 RESID 115 (I): 2.962 -0.374 0.066 1.304 -2.239 -0.062 RESID 116 (K): -0.716 -0.051 0.502 0.394 -0.381 0.047 RESID 117 (T): -1.485 0.369 0.893 -0.733 -0.102 -0.093 RESID 118 (T): 2.499 -0.261 0.101 0.391 -0.293 0.659 RESID 119 (S): 2.563 0.189 0.584 -1.387 0.310 0.390 RESID 120 (K): 0.316 0.614 0.835 -0.664 -0.002 1.268 RESID 121 (Y): 2.387 ----- ----- 0.882 -0.224 0.915 RESID 122 (H): ----- ----- -0.099 ----- ----- ----- RESID 123 (T): 13.599 0.558 0.023 0.482 -0.922 0.575 RESID 124 (K): 0.014 0.441 -0.875 -3.377 1.176 0.275 RESID 125 (G): 4.457 ----- -0.948 -0.062 ----- 0.364 RESID 126 (D): -0.011 -0.073 -0.774 0.543 -1.139 0.122 RESID 127 (V): 0.188 0.286 -0.513 -1.971 2.701 -0.132 RESID 128 (E): 0.336 -0.572 0.415 0.561 -1.918 0.292 RESID 129 (I): 4.185 -0.306 1.243 -0.635 -3.076 -0.983 RESID 130 (K): 4.650 -0.364 0.837 0.720 -0.545 0.331 RESID 131 (E): -0.480 -0.067 0.398 -0.309 -0.098 -0.259 RESID 132 (E): 0.424 -0.028 -0.530 0.361 0.151 0.227 RESID 133 (H): 0.036 0.141 0.859 -0.194 1.609 -0.167 RESID 134 (V): 0.324 0.253 1.697 -2.155 0.232 -0.498 RESID 135 (K): 1.085 0.160 0.265 0.281 0.326 0.040 RESID 136 (A): 1.117 0.153 1.261 -0.049 -0.258 0.427 RESID 137 (G): -0.792 ----- 0.644 0.055 ----- 0.298 RESID 138 (K): 2.663 0.176 -0.434 0.559 0.944 -0.131 RESID 139 (E): -0.048 0.110 0.534 -0.428 -0.062 0.607 RESID 140 (K): 1.217 0.163 0.056 -0.056 0.068 0.495 RESID 141 (A): 0.336 -0.081 -0.118 0.034 0.099 -0.432 RESID 142 (A): -0.605 -0.058 1.464 -0.318 0.126 -0.183 RESID 143 (H): 0.859 -0.041 -0.067 -0.213 0.538 0.137 RESID 144 (L): -0.963 -0.020 0.295 0.635 -0.636 0.195 RESID 145 (F): -1.035 -0.050 0.164 -0.319 -0.323 0.108 RESID 146 (K): -0.451 -0.009 -0.910 -0.847 0.063 0.697 RESID 147 (L): 1.257 0.207 1.515 0.022 0.852 0.740 RESID 148 (I): 1.483 -0.168 -1.239 -0.260 -0.042 0.751 RESID 149 (E): 1.656 -0.452 -0.800 0.574 -0.096 0.815 RESID 150 (G): -4.396 ----- -0.457 -0.020 ----- -0.323 RESID 151 (Y): -0.051 0.076 0.674 1.871 -1.441 0.146 RESID 152 (L): 1.326 0.187 1.440 0.060 -0.592 0.880 RESID 153 (K): 0.187 -0.041 -0.357 0.207 -0.286 -0.058 RESID 154 (D): 0.185 -0.516 -1.083 -0.981 ----- -0.162 RESID 155 (H): -1.335 0.580 ----- -1.066 -1.439 -0.260 DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 139 Average Difference: 0.035 +/- 3.363 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 159 Average Difference: -0.135 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 131 Average Difference: 0.005 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 149 Average Difference: 0.142 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 135 Average Difference: -0.155 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 139 Average Difference: -0.105 +/- 0.492 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 121.541 -1.631 RESID 3 (V): HA 4.920 4.920 4.225 0.695 RESID 3 (V): CA 61.020 61.020 60.903 0.117 RESID 3 (V): CB 34.130 34.130 32.791 1.339 RESID 3 (V): H 7.630 7.630 7.640 -0.010 RESID 4 (Y): N 119.930 119.930 124.103 -4.173 RESID 4 (Y): HA 4.670 4.670 4.740 -0.070 RESID 4 (Y): C 174.670 174.670 175.914 -1.244 RESID 4 (Y): CA 57.470 57.470 57.118 0.352 RESID 4 (Y): CB 41.270 41.270 40.638 0.632 RESID 4 (Y): H 8.660 8.660 8.373 0.287 RESID 5 (T): N 119.930 119.930 118.092 1.838 RESID 5 (T): HA 5.290 5.290 4.799 0.491 RESID 5 (T): C 173.180 173.180 173.512 -0.332 RESID 5 (T): CA 61.780 61.780 62.135 -0.354 RESID 5 (T): CB 70.360 70.360 69.784 0.576 RESID 5 (T): H 8.230 8.230 8.515 -0.285 RESID 6 (Y): N 125.060 125.060 126.863 -1.803 RESID 6 (Y): HA 5.290 5.290 4.779 0.511 RESID 6 (Y): C 174.380 174.380 173.491 0.889 RESID 6 (Y): CA 57.110 57.110 56.842 0.268 RESID 6 (Y): CB 41.850 41.850 41.833 0.017 RESID 6 (Y): H 9.210 9.210 8.514 0.696 RESID 7 (E): N 122.360 122.360 127.584 -5.224 RESID 7 (E): HA 5.360 5.360 4.918 0.442 RESID 7 (E): C 175.390 175.390 174.506 0.884 RESID 7 (E): CA 54.980 54.980 54.437 0.543 RESID 7 (E): CB 33.050 33.050 32.519 0.531 RESID 7 (E): H 8.830 8.830 8.059 0.771 RESID 8 (N): N 119.960 119.960 123.661 -3.701 RESID 8 (N): HA 5.100 5.100 4.985 0.115 RESID 8 (N): CA 52.620 52.620 52.436 0.184 RESID 8 (N): CB 43.210 43.210 41.988 1.222 RESID 8 (N): H 8.800 8.800 9.212 -0.412 RESID 9 (E): N 121.420 121.420 125.888 -4.468 RESID 9 (E): HA 5.600 5.600 5.047 0.553 RESID 9 (E): C 174.590 174.590 175.148 -0.558 RESID 9 (E): CA 54.770 54.770 55.597 -0.827 RESID 9 (E): CB 33.750 33.750 31.109 2.641 RESID 9 (E): H 8.330 8.330 8.726 -0.396 RESID 10 (F): N 121.240 121.240 126.067 -4.827 RESID 10 (F): HA 5.020 5.020 4.884 0.136 RESID 10 (F): C 173.880 173.880 173.739 0.141 RESID 10 (F): CA 55.550 55.550 57.142 -1.593 RESID 10 (F): CB 41.470 41.470 43.136 -1.666 RESID 10 (F): H 8.760 8.760 9.411 -0.651 RESID 11 (T): N 113.110 113.110 118.435 -5.325 RESID 11 (T): HA 5.170 5.170 5.002 0.168 RESID 11 (T): C 173.530 173.530 173.445 0.085 RESID 11 (T): CA 60.940 60.940 59.956 0.984 RESID 11 (T): CB 71.260 71.260 69.820 1.440 RESID 11 (T): H 8.470 8.470 7.704 0.766 RESID 12 (S): N 115.490 115.490 119.002 -3.512 RESID 12 (S): C 173.530 173.530 172.993 0.537 RESID 12 (S): CA 56.460 56.460 56.459 0.001 RESID 12 (S): CB 66.320 66.320 66.725 -0.405 RESID 12 (S): H 8.870 8.870 9.096 -0.226 RESID 13 (D): N 126.650 126.650 122.071 4.579 RESID 13 (D): HA 4.740 4.740 4.732 0.008 RESID 13 (D): C 174.520 174.520 176.728 -2.208 RESID 13 (D): CA 55.030 55.030 54.662 0.368 RESID 13 (D): CB 41.000 41.000 41.325 -0.325 RESID 13 (D): H 9.060 9.060 8.646 0.414 RESID 14 (I): N 123.580 123.580 116.815 6.765 RESID 14 (I): HA 4.350 4.350 3.932 0.418 RESID 14 (I): CA 57.390 57.390 61.341 -3.951 RESID 14 (I): CB 37.340 37.340 37.470 -0.130 RESID 14 (I): H 8.470 8.470 8.289 0.181 RESID 15 (P): HA 4.440 4.440 4.554 -0.114 RESID 15 (P): C 177.130 177.130 177.668 -0.538 RESID 15 (P): CA 63.070 63.070 62.213 0.857 RESID 15 (P): CB 33.450 33.450 32.703 0.747 RESID 16 (A): N 126.780 126.780 126.293 0.487 RESID 16 (A): HA 4.000 4.000 3.992 0.008 RESID 16 (A): CA 57.100 57.100 57.376 -0.276 RESID 16 (A): CB 16.300 16.300 16.207 0.093 RESID 16 (A): H 8.570 8.570 8.500 0.070 RESID 17 (P): HA 3.900 3.900 4.417 -0.517 RESID 17 (P): C 179.610 179.610 179.217 0.393 RESID 17 (P): CA 66.010 66.010 65.673 0.337 RESID 17 (P): CB 30.900 30.900 31.293 -0.393 RESID 18 (K): N 116.630 116.630 118.982 -2.352 RESID 18 (K): HA 4.140 4.140 4.162 -0.022 RESID 18 (K): CA 59.270 59.270 59.581 -0.311 RESID 18 (K): CB 32.320 32.320 31.875 0.445 RESID 18 (K): H 6.710 6.710 8.033 -1.323 RESID 19 (L): N 118.930 118.930 120.070 -1.140 RESID 19 (L): HA 3.840 3.840 4.231 -0.391 RESID 19 (L): C 178.380 178.380 178.247 0.133 RESID 19 (L): CA 57.430 57.430 56.614 0.816 RESID 19 (L): CB 42.090 42.090 41.901 0.189 RESID 19 (L): H 7.950 7.950 8.196 -0.246 RESID 20 (F): N 118.660 118.660 120.452 -1.792 RESID 20 (F): HA 3.850 3.850 4.113 -0.263 RESID 20 (F): C 177.680 177.680 177.133 0.547 RESID 20 (F): CA 62.880 62.880 62.068 0.812 RESID 20 (F): CB 39.420 39.420 39.261 0.159 RESID 20 (F): H 9.040 9.040 8.448 0.592 RESID 21 (K): N 118.430 118.430 120.090 -1.660 RESID 21 (K): HA 3.770 3.770 4.006 -0.236 RESID 21 (K): C 176.400 176.400 178.545 -2.145 RESID 21 (K): CA 60.160 60.160 59.719 0.441 RESID 21 (K): CB 33.000 33.000 32.625 0.375 RESID 21 (K): H 7.630 7.630 8.120 -0.490 RESID 22 (A): N 118.710 118.710 119.839 -1.129 RESID 22 (A): HA 4.770 4.770 4.296 0.474 RESID 22 (A): C 175.450 175.450 178.384 -2.934 RESID 22 (A): CA 55.540 55.540 53.919 1.621 RESID 22 (A): CB 20.200 20.200 18.253 1.947 RESID 22 (A): H 7.390 7.390 7.595 -0.205 RESID 23 (F): N 109.720 109.720 117.440 -7.720 RESID 23 (F): HA 4.240 4.240 4.290 -0.050 RESID 23 (F): C 174.130 174.130 175.199 -1.069 RESID 23 (F): CA 58.320 58.320 59.891 -1.571 RESID 23 (F): CB 40.440 40.440 40.924 -0.484 RESID 23 (F): H 8.400 8.400 7.534 0.866 RESID 24 (V): N 113.250 113.250 114.524 -1.274 RESID 24 (V): HA 3.320 3.320 3.564 -0.244 RESID 24 (V): C 177.660 177.660 176.278 1.382 RESID 24 (V): CA 63.500 63.500 62.826 0.674 RESID 24 (V): CB 30.880 30.880 32.370 -1.490 RESID 24 (V): H 7.220 7.220 7.531 -0.311 RESID 25 (L): N 116.250 116.250 121.640 -5.390 RESID 25 (L): HA 3.890 3.890 4.127 -0.237 RESID 25 (L): CA 57.910 57.910 57.460 0.450 RESID 25 (L): CB 41.000 41.000 41.978 -0.978 RESID 25 (L): H 7.180 7.180 7.968 -0.788 RESID 26 (D): N 117.160 117.160 117.450 -0.290 RESID 26 (D): HA 5.300 5.300 4.634 0.666 RESID 26 (D): C 177.300 177.300 176.616 0.684 RESID 26 (D): CA 53.170 53.170 55.131 -1.961 RESID 26 (D): CB 42.920 42.920 40.590 2.330 RESID 26 (D): H 8.070 8.070 7.745 0.325 RESID 27 (A): N 123.040 123.040 122.886 0.154 RESID 27 (A): HA 3.760 3.760 3.767 -0.007 RESID 27 (A): C 178.900 178.900 178.732 0.168 RESID 27 (A): CA 56.040 56.040 54.662 1.378 RESID 27 (A): CB 19.430 19.430 18.102 1.328 RESID 27 (A): H 6.360 6.360 8.014 -1.654 RESID 28 (D): N 115.060 115.060 117.032 -1.972 RESID 28 (D): HA 3.980 3.980 4.181 -0.201 RESID 28 (D): C 175.850 175.850 176.765 -0.915 RESID 28 (D): CA 55.540 55.540 56.833 -1.292 RESID 28 (D): CB 39.640 39.640 40.307 -0.667 RESID 28 (D): H 8.290 8.290 8.320 -0.030 RESID 29 (N): N 113.110 113.110 115.064 -1.954 RESID 29 (N): HA 4.730 4.730 4.744 -0.014 RESID 29 (N): C 176.430 176.430 176.703 -0.273 RESID 29 (N): CA 53.610 53.610 53.377 0.234 RESID 29 (N): CB 40.260 40.260 39.954 0.306 RESID 29 (N): H 7.360 7.360 7.290 0.070 RESID 30 (L): N 120.630 120.630 122.620 -1.990 RESID 30 (L): HA 4.020 4.020 3.866 0.154 RESID 30 (L): CA 57.800 57.800 57.569 0.231 RESID 30 (L): CB 42.780 42.780 41.563 1.216 RESID 30 (L): H 8.320 8.320 8.572 -0.252 RESID 31 (I): N 116.170 116.170 119.681 -3.511 RESID 31 (I): HA 3.650 3.650 3.660 -0.010 RESID 31 (I): CA 66.800 66.800 67.422 -0.622 RESID 31 (I): CB 33.910 33.910 35.301 -1.391 RESID 31 (I): H 8.140 8.140 7.512 0.628 RESID 32 (P): HA 4.520 4.520 4.245 0.275 RESID 32 (P): C 177.680 177.680 177.710 -0.030 RESID 32 (P): CA 65.520 65.520 64.610 0.910 RESID 32 (P): CB 31.520 31.520 31.144 0.376 RESID 33 (K): N 112.410 112.410 117.953 -5.543 RESID 33 (K): HA 4.150 4.150 4.103 0.047 RESID 33 (K): C 178.220 178.220 177.959 0.261 RESID 33 (K): CA 58.290 58.290 58.331 -0.041 RESID 33 (K): CB 32.910 32.910 32.274 0.636 RESID 33 (K): H 6.880 6.880 7.002 -0.122 RESID 34 (I): N 112.260 112.260 116.803 -4.543 RESID 34 (I): HA 4.320 4.320 3.943 0.377 RESID 34 (I): C 175.920 175.920 176.052 -0.132 RESID 34 (I): CA 61.820 61.820 63.056 -1.236 RESID 34 (I): CB 39.350 39.350 38.743 0.607 RESID 34 (I): H 7.560 7.560 7.442 0.118 RESID 35 (A): N 124.420 124.420 121.844 2.576 RESID 35 (A): HA 4.970 4.970 4.860 0.110 RESID 35 (A): CA 50.360 50.360 49.694 0.666 RESID 35 (A): CB 19.260 19.260 19.239 0.021 RESID 35 (A): H 8.820 8.820 7.369 1.451 RESID 36 (P): HA 4.730 4.730 4.376 0.354 RESID 36 (P): C 177.890 177.890 177.648 0.242 RESID 36 (P): CA 64.240 64.240 64.474 -0.234 RESID 36 (P): CB 31.680 31.680 32.375 -0.695 RESID 37 (Q): N 115.580 115.580 116.932 -1.352 RESID 37 (Q): HA 4.250 4.250 4.174 0.076 RESID 37 (Q): C 177.740 177.740 176.800 0.940 RESID 37 (Q): CA 57.310 57.310 57.487 -0.177 RESID 37 (Q): CB 27.520 27.520 28.057 -0.537 RESID 37 (Q): H 8.660 8.660 8.380 0.280 RESID 38 (A): N 123.250 123.250 120.302 2.948 RESID 38 (A): HA 4.390 4.390 4.270 0.120 RESID 38 (A): C 177.850 177.850 177.599 0.251 RESID 38 (A): CA 53.500 53.500 54.013 -0.513 RESID 38 (A): CB 19.830 19.830 19.658 0.172 RESID 38 (A): H 8.030 8.030 7.450 0.580 RESID 39 (V): N 117.330 117.330 110.900 6.430 RESID 39 (V): HA 4.130 4.130 4.231 -0.101 RESID 39 (V): C 172.750 172.750 174.675 -1.925 RESID 39 (V): CA 62.450 62.450 59.456 2.994 RESID 39 (V): CB 32.630 32.630 34.082 -1.452 RESID 39 (V): H 7.660 7.660 7.161 0.499 RESID 40 (K): N 125.270 125.270 122.180 3.090 RESID 40 (K): HA 4.460 4.460 4.185 0.275 RESID 40 (K): C 177.240 177.240 176.801 0.439 RESID 40 (K): CA 57.450 57.450 59.061 -1.611 RESID 40 (K): CB 34.000 34.000 33.267 0.733 RESID 40 (K): H 8.910 8.910 8.369 0.541 RESID 41 (C): N 112.210 112.210 115.234 -3.024 RESID 41 (C): HA 4.560 4.560 4.363 0.197 RESID 41 (C): C 170.900 170.900 172.567 -1.667 RESID 41 (C): CA 57.020 57.020 59.452 -2.432 RESID 41 (C): CB 29.800 29.800 30.127 -0.327 RESID 41 (C): H 7.680 7.680 7.819 -0.139 RESID 42 (A): N 125.620 125.620 127.780 -2.160 RESID 42 (A): HA 5.220 5.220 4.472 0.748 RESID 42 (A): C 175.690 175.690 175.959 -0.269 RESID 42 (A): CA 50.980 50.980 51.511 -0.531 RESID 42 (A): CB 22.000 22.000 19.767 2.233 RESID 42 (A): H 8.700 8.700 8.578 0.122 RESID 43 (E): N 120.730 120.730 123.860 -3.130 RESID 43 (E): HA 4.660 4.660 4.667 -0.007 RESID 43 (E): CA 54.370 54.370 54.684 -0.314 RESID 43 (E): CB 34.120 34.120 33.136 0.984 RESID 43 (E): H 8.810 8.810 8.213 0.597 RESID 44 (I): HA 4.040 4.040 4.484 -0.444 RESID 44 (I): C 176.190 176.190 176.082 0.108 RESID 44 (I): CA 61.990 61.990 60.684 1.306 RESID 44 (I): CB 37.780 37.780 38.563 -0.783 RESID 45 (L): N 129.030 129.030 128.658 0.372 RESID 45 (L): HA 4.450 4.450 4.151 0.299 RESID 45 (L): C 177.270 177.270 177.099 0.171 RESID 45 (L): CA 56.010 56.010 57.255 -1.245 RESID 45 (L): CB 42.480 42.480 42.642 -0.162 RESID 45 (L): H 9.090 9.090 9.002 0.088 RESID 46 (E): N 116.640 116.640 113.937 2.703 RESID 46 (E): HA 4.610 4.610 4.484 0.126 RESID 46 (E): C 174.840 174.840 175.648 -0.808 RESID 46 (E): CA 55.610 55.610 55.657 -0.048 RESID 46 (E): CB 33.570 33.570 33.079 0.491 RESID 46 (E): H 7.700 7.700 7.506 0.194 RESID 47 (G): N 110.230 110.230 110.124 0.106 RESID 47 (G): C 173.630 173.630 173.639 -0.009 RESID 47 (G): CA 44.680 44.680 45.737 -1.057 RESID 47 (G): H 8.620 8.620 8.738 -0.118 RESID 48 (D): N 115.220 115.220 121.222 -6.002 RESID 48 (D): HA 4.770 4.770 4.333 0.437 RESID 48 (D): C 177.340 177.340 176.063 1.277 RESID 48 (D): CA 52.920 52.920 54.761 -1.841 RESID 48 (D): CB 41.680 41.680 39.720 1.960 RESID 48 (D): H 7.960 7.960 8.378 -0.418 RESID 49 (G): N 110.900 110.900 102.671 8.229 RESID 49 (G): C 174.750 174.750 174.261 0.489 RESID 49 (G): CA 45.310 45.310 45.108 0.202 RESID 49 (G): H 8.750 8.750 8.374 0.376 RESID 50 (G): N 107.020 107.020 108.451 -1.431 RESID 50 (G): CA 43.600 43.600 42.944 0.656 RESID 50 (G): H 8.300 8.300 8.120 0.180 RESID 51 (P): HA 3.960 3.960 4.347 -0.387 RESID 51 (P): C 176.780 176.780 176.786 -0.006 RESID 51 (P): CA 65.000 65.000 63.576 1.424 RESID 51 (P): CB 31.870 31.870 31.535 0.335 RESID 52 (G): N 114.320 114.320 114.864 -0.544 RESID 52 (G): C 174.170 174.170 174.121 0.049 RESID 52 (G): CA 44.680 44.680 45.383 -0.703 RESID 52 (G): H 9.240 9.240 8.711 0.529 RESID 53 (T): N 118.900 118.900 116.390 2.510 RESID 53 (T): HA 4.660 4.660 4.577 0.083 RESID 53 (T): C 173.510 173.510 174.171 -0.661 RESID 53 (T): CA 64.580 64.580 63.676 0.904 RESID 53 (T): CB 70.070 70.070 70.588 -0.518 RESID 53 (T): H 7.910 7.910 7.434 0.476 RESID 54 (I): N 124.830 124.830 126.664 -1.834 RESID 54 (I): HA 5.310 5.310 4.453 0.857 RESID 54 (I): C 175.260 175.260 174.607 0.653 RESID 54 (I): CA 59.870 59.870 60.620 -0.750 RESID 54 (I): CB 39.450 39.450 39.491 -0.041 RESID 54 (I): H 8.550 8.550 8.928 -0.378 RESID 55 (K): N 126.970 126.970 126.735 0.235 RESID 55 (K): HA 5.300 5.300 5.256 0.044 RESID 55 (K): C 173.950 173.950 175.542 -1.592 RESID 55 (K): CA 53.830 53.830 54.414 -0.584 RESID 55 (K): CB 36.730 36.730 35.893 0.837 RESID 55 (K): H 9.400 9.400 9.101 0.299 RESID 56 (K): N 124.220 124.220 124.352 -0.132 RESID 56 (K): HA 5.280 5.280 4.744 0.536 RESID 56 (K): C 175.230 175.230 174.425 0.805 RESID 56 (K): CA 54.790 54.790 55.798 -1.008 RESID 56 (K): CB 36.060 36.060 35.950 0.110 RESID 56 (K): H 9.360 9.360 9.062 0.298 RESID 57 (I): N 132.380 132.380 127.248 5.132 RESID 57 (I): HA 4.640 4.640 4.515 0.125 RESID 57 (I): C 174.840 174.840 174.828 0.012 RESID 57 (I): CA 60.480 60.480 59.972 0.508 RESID 57 (I): CB 39.270 39.270 41.244 -1.974 RESID 57 (I): H 9.240 9.240 9.304 -0.064 RESID 58 (T): N 122.310 122.310 116.408 5.902 RESID 58 (T): HA 5.180 5.180 4.919 0.261 RESID 58 (T): C 174.260 174.260 173.741 0.519 RESID 58 (T): CA 61.720 61.720 60.123 1.597 RESID 58 (T): CB 70.640 70.640 71.352 -0.712 RESID 58 (T): H 8.720 8.720 8.256 0.464 RESID 59 (F): N 124.570 124.570 122.906 1.664 RESID 59 (F): HA 5.020 5.020 4.859 0.161 RESID 59 (F): C 174.510 174.510 176.360 -1.850 RESID 59 (F): CA 56.450 56.450 57.515 -1.065 RESID 59 (F): CB 41.010 41.010 40.524 0.486 RESID 59 (F): H 8.570 8.570 8.602 -0.032 RESID 60 (G): N 104.600 104.600 110.469 -5.869 RESID 60 (G): C 173.500 173.500 174.736 -1.236 RESID 60 (G): CA 44.830 44.830 44.779 0.051 RESID 60 (G): H 7.800 7.800 8.790 -0.990 RESID 61 (E): N 119.400 119.400 120.557 -1.157 RESID 61 (E): HA 4.110 4.110 4.066 0.044 RESID 61 (E): CA 56.800 56.800 58.043 -1.243 RESID 61 (E): CB 30.940 30.940 29.824 1.116 RESID 61 (E): H 8.290 8.290 8.355 -0.065 RESID 62 (G): N 110.940 110.940 106.256 4.684 RESID 62 (G): CA 46.200 46.200 45.701 0.499 RESID 62 (G): H 8.870 8.870 8.210 0.660 RESID 66 (G): C 176.930 176.930 171.926 5.004 RESID 66 (G): CA 45.080 45.080 45.881 -0.801 RESID 67 (Y): N 115.490 115.490 115.930 -0.440 RESID 67 (Y): HA 5.580 5.580 5.580 -0.000 RESID 67 (Y): C 175.470 175.470 173.431 2.039 RESID 67 (Y): CA 55.920 55.920 57.138 -1.218 RESID 67 (Y): CB 41.720 41.720 41.159 0.561 RESID 67 (Y): H 8.110 8.110 8.071 0.039 RESID 68 (V): N 111.980 111.980 122.210 -10.230 RESID 68 (V): HA 5.020 5.020 4.693 0.327 RESID 68 (V): C 175.480 175.480 175.147 0.333 RESID 68 (V): CA 59.500 59.500 61.008 -1.508 RESID 68 (V): CB 36.460 36.460 35.551 0.909 RESID 68 (V): H 8.840 8.840 8.983 -0.143 RESID 69 (K): N 118.430 118.430 124.469 -6.039 RESID 69 (K): HA 5.700 5.700 5.114 0.586 RESID 69 (K): C 175.740 175.740 175.090 0.650 RESID 69 (K): CA 55.370 55.370 54.596 0.774 RESID 69 (K): CB 36.580 36.580 35.892 0.688 RESID 69 (K): H 8.590 8.590 9.117 -0.527 RESID 70 (H): N 122.590 122.590 121.069 1.521 RESID 70 (H): HA 6.190 6.190 5.223 0.967 RESID 70 (H): C 174.590 174.590 173.654 0.936 RESID 70 (H): CA 51.840 51.840 55.865 -4.026 RESID 70 (H): CB 36.010 36.010 33.278 2.732 RESID 70 (H): H 9.160 9.160 8.619 0.541 RESID 71 (K): N 122.760 122.760 123.695 -0.935 RESID 71 (K): HA 5.490 5.490 5.607 -0.117 RESID 71 (K): C 175.500 175.500 174.763 0.737 RESID 71 (K): CA 54.040 54.040 53.903 0.137 RESID 71 (K): CB 35.870 35.870 36.504 -0.634 RESID 71 (K): H 9.460 9.460 9.424 0.036 RESID 72 (I): N 127.870 127.870 125.734 2.136 RESID 72 (I): HA 3.880 3.880 4.256 -0.376 RESID 72 (I): C 175.430 175.430 175.728 -0.298 RESID 72 (I): CA 62.400 62.400 60.484 1.915 RESID 72 (I): CB 38.040 38.040 39.869 -1.829 RESID 72 (I): H 9.320 9.320 8.512 0.808 RESID 73 (H): N 127.690 127.690 125.600 2.090 RESID 73 (H): HA 5.120 5.120 4.692 0.428 RESID 73 (H): C 176.240 176.240 175.343 0.897 RESID 73 (H): CA 56.970 56.970 57.522 -0.551 RESID 73 (H): CB 31.940 31.940 31.850 0.090 RESID 73 (H): H 9.080 9.080 8.314 0.766 RESID 74 (S): N 110.900 110.900 111.884 -0.984 RESID 74 (S): HA 4.760 4.760 4.679 0.081 RESID 74 (S): C 172.620 172.620 172.088 0.532 RESID 74 (S): CA 57.880 57.880 57.799 0.081 RESID 74 (S): CB 66.790 66.790 65.344 1.446 RESID 74 (S): H 8.180 8.180 7.618 0.562 RESID 75 (I): N 123.780 123.780 116.168 7.612 RESID 75 (I): HA 4.680 4.680 4.898 -0.218 RESID 75 (I): C 174.010 174.010 174.390 -0.380 RESID 75 (I): CA 62.140 62.140 59.686 2.454 RESID 75 (I): CB 41.310 41.310 42.009 -0.699 RESID 75 (I): H 8.730 8.730 8.388 0.342 RESID 76 (D): N 127.280 127.280 126.080 1.200 RESID 76 (D): HA 5.080 5.080 5.037 0.043 RESID 76 (D): C 176.680 176.680 175.993 0.687 RESID 76 (D): CA 52.130 52.130 53.189 -1.059 RESID 76 (D): CB 41.550 41.550 41.345 0.205 RESID 76 (D): H 9.110 9.110 8.948 0.162 RESID 77 (K): N 122.400 122.400 123.185 -0.785 RESID 77 (K): HA 3.980 3.980 3.576 0.404 RESID 77 (K): C 175.980 175.980 177.415 -1.435 RESID 77 (K): CA 57.420 57.420 59.389 -1.969 RESID 77 (K): CB 32.780 32.780 32.262 0.518 RESID 77 (K): H 8.890 8.890 8.684 0.206 RESID 78 (V): N 119.300 119.300 117.378 1.922 RESID 78 (V): HA 3.660 3.660 3.570 0.090 RESID 78 (V): C 176.290 176.290 176.333 -0.043 RESID 78 (V): CA 64.420 64.420 64.820 -0.400 RESID 78 (V): CB 32.100 32.100 31.415 0.685 RESID 78 (V): H 8.110 8.110 7.959 0.151 RESID 79 (N): N 114.400 114.400 116.041 -1.641 RESID 79 (N): HA 4.480 4.480 4.664 -0.184 RESID 79 (N): C 173.670 173.670 174.752 -1.082 RESID 79 (N): CA 52.540 52.540 53.065 -0.524 RESID 79 (N): CB 39.090 39.090 38.031 1.059 RESID 79 (N): H 7.700 7.700 7.928 -0.228 RESID 80 (H): N 115.530 115.530 114.022 1.508 RESID 80 (H): C 173.450 173.450 173.328 0.122 RESID 80 (H): CA 56.530 56.530 56.842 -0.312 RESID 80 (H): CB 27.200 27.200 26.534 0.666 RESID 80 (H): H 6.980 6.980 7.280 -0.300 RESID 81 (T): N 109.600 109.600 113.815 -4.215 RESID 81 (T): HA 5.730 5.730 5.147 0.583 RESID 81 (T): C 172.980 172.980 172.968 0.012 RESID 81 (T): CA 60.190 60.190 62.402 -2.212 RESID 81 (T): CB 71.740 71.740 71.713 0.027 RESID 81 (T): H 7.990 7.990 7.692 0.298 RESID 82 (Y): N 125.000 125.000 128.665 -3.665 RESID 82 (Y): HA 5.700 5.700 5.032 0.668 RESID 82 (Y): C 173.600 173.600 173.127 0.473 RESID 82 (Y): CA 55.330 55.330 57.149 -1.819 RESID 82 (Y): CB 42.810 42.810 42.090 0.720 RESID 82 (Y): H 9.300 9.300 9.361 -0.061 RESID 83 (S): N 121.820 121.820 122.614 -0.794 RESID 83 (S): HA 5.670 5.670 4.949 0.721 RESID 83 (S): C 173.490 173.490 172.833 0.657 RESID 83 (S): CA 56.420 56.420 56.606 -0.186 RESID 83 (S): CB 65.520 65.520 65.008 0.512 RESID 83 (S): H 9.090 9.090 7.943 1.147 RESID 84 (Y): N 122.970 122.970 122.799 0.171 RESID 84 (Y): HA 5.230 5.230 5.011 0.219 RESID 84 (Y): C 172.530 172.530 173.042 -0.512 RESID 84 (Y): CA 56.420 56.420 56.357 0.063 RESID 84 (Y): CB 40.950 40.950 41.184 -0.234 RESID 84 (Y): H 8.790 8.790 8.761 0.029 RESID 85 (S): N 114.200 114.200 112.959 1.241 RESID 85 (S): HA 5.700 5.700 5.210 0.490 RESID 85 (S): C 173.180 173.180 172.689 0.491 RESID 85 (S): CA 57.510 57.510 57.429 0.081 RESID 85 (S): CB 65.940 65.940 67.040 -1.100 RESID 85 (S): H 9.350 9.350 9.478 -0.128 RESID 86 (L): N 128.880 128.880 123.780 5.100 RESID 86 (L): HA 5.230 5.230 4.802 0.428 RESID 86 (L): C 176.230 176.230 176.606 -0.376 RESID 86 (L): CA 55.590 55.590 54.216 1.374 RESID 86 (L): CB 44.150 44.150 43.728 0.422 RESID 86 (L): H 9.900 9.900 8.717 1.183 RESID 87 (I): N 115.900 115.900 126.048 -10.148 RESID 87 (I): HA 4.930 4.930 4.014 0.916 RESID 87 (I): C 176.080 176.080 176.127 -0.047 RESID 87 (I): CA 61.270 61.270 64.099 -2.829 RESID 87 (I): CB 39.830 39.830 38.928 0.902 RESID 87 (I): H 8.180 8.180 8.818 -0.638 RESID 88 (E): N 121.920 121.920 116.811 5.109 RESID 88 (E): HA 4.510 4.510 4.537 -0.027 RESID 88 (E): C 174.020 174.020 174.883 -0.863 RESID 88 (E): CA 57.040 57.040 54.868 2.172 RESID 88 (E): CB 34.970 34.970 33.355 1.615 RESID 88 (E): H 7.650 7.650 7.617 0.033 RESID 89 (G): N 111.650 111.650 106.928 4.722 RESID 89 (G): C 173.800 173.800 173.045 0.755 RESID 89 (G): CA 44.950 44.950 44.992 -0.042 RESID 89 (G): H 8.830 8.830 8.269 0.561 RESID 90 (D): N 119.650 119.650 121.387 -1.737 RESID 90 (D): HA 4.360 4.360 4.341 0.019 RESID 90 (D): C 176.570 176.570 177.661 -1.091 RESID 90 (D): CA 57.040 57.040 56.572 0.468 RESID 90 (D): CB 41.280 41.280 40.748 0.532 RESID 90 (D): H 8.430 8.430 8.562 -0.132 RESID 91 (A): N 118.530 118.530 117.804 0.726 RESID 91 (A): HA 4.240 4.240 4.178 0.062 RESID 91 (A): C 177.740 177.740 178.281 -0.541 RESID 91 (A): CA 53.210 53.210 53.434 -0.224 RESID 91 (A): CB 19.310 19.310 18.939 0.371 RESID 91 (A): H 7.810 7.810 7.962 -0.152 RESID 92 (L): N 117.330 117.330 117.842 -0.512 RESID 92 (L): HA 4.460 4.460 4.274 0.186 RESID 92 (L): C 176.210 176.210 176.540 -0.330 RESID 92 (L): CA 54.020 54.020 55.598 -1.578 RESID 92 (L): CB 40.210 40.210 42.560 -2.350 RESID 92 (L): H 7.600 7.600 7.574 0.026 RESID 93 (S): N 115.780 115.780 113.905 1.875 RESID 93 (S): HA 4.620 4.620 4.046 0.574 RESID 93 (S): C 173.970 173.970 173.969 0.001 RESID 93 (S): CA 57.730 57.730 59.373 -1.643 RESID 93 (S): CB 64.920 64.920 62.663 2.257 RESID 93 (S): H 7.910 7.910 7.761 0.149 RESID 94 (E): N 119.400 119.400 119.991 -0.591 RESID 94 (E): HA 4.160 4.160 4.365 -0.205 RESID 94 (E): C 176.570 176.570 175.862 0.708 RESID 94 (E): CA 58.700 58.700 56.741 1.959 RESID 94 (E): CB 29.210 29.210 29.800 -0.590 RESID 94 (E): H 8.850 8.850 8.680 0.170 RESID 95 (N): N 113.460 113.460 117.041 -3.581 RESID 95 (N): HA 4.800 4.800 4.885 -0.085 RESID 95 (N): C 174.070 174.070 174.760 -0.690 RESID 95 (N): CA 54.120 54.120 53.826 0.294 RESID 95 (N): CB 39.350 39.350 40.581 -1.231 RESID 95 (N): H 8.290 8.290 8.367 -0.077 RESID 96 (I): N 120.610 120.610 121.478 -0.868 RESID 96 (I): HA 4.190 4.190 4.108 0.082 RESID 96 (I): CA 60.930 60.930 61.661 -0.731 RESID 96 (I): CB 38.870 38.870 38.675 0.195 RESID 96 (I): H 7.770 7.770 7.653 0.117 RESID 97 (E): N 126.670 126.670 125.608 1.062 RESID 97 (E): HA 4.790 4.790 4.472 0.318 RESID 97 (E): CA 56.200 56.200 55.306 0.894 RESID 97 (E): CB 32.950 32.950 30.966 1.984 RESID 97 (E): H 8.460 8.460 9.009 -0.549 RESID 98 (K): HA 4.710 4.710 4.366 0.344 RESID 98 (K): C 173.650 173.650 176.891 -3.241 RESID 98 (K): CA 55.970 55.970 57.532 -1.562 RESID 98 (K): CB 34.800 34.800 32.995 1.805 RESID 99 (I): N 120.290 120.290 119.446 0.844 RESID 99 (I): HA 4.790 4.790 4.544 0.246 RESID 99 (I): C 174.690 174.690 174.494 0.196 RESID 99 (I): CA 60.300 60.300 60.052 0.248 RESID 99 (I): CB 41.550 41.550 41.196 0.354 RESID 99 (I): H 7.720 7.720 8.400 -0.680 RESID 100 (D): N 126.970 126.970 125.600 1.370 RESID 100 (D): HA 5.100 5.100 4.826 0.274 RESID 100 (D): C 174.490 174.490 174.179 0.311 RESID 100 (D): CA 52.630 52.630 52.604 0.026 RESID 100 (D): CB 42.850 42.850 42.185 0.665 RESID 100 (D): H 9.220 9.220 8.516 0.704 RESID 101 (Y): N 120.640 120.640 124.220 -3.580 RESID 101 (Y): HA 5.280 5.280 4.877 0.403 RESID 101 (Y): C 175.740 175.740 174.998 0.742 RESID 101 (Y): CA 56.980 56.980 56.544 0.436 RESID 101 (Y): CB 41.640 41.640 41.349 0.291 RESID 101 (Y): H 9.140 9.140 8.731 0.409 RESID 102 (E): N 122.040 122.040 122.005 0.035 RESID 102 (E): HA 5.130 5.130 4.894 0.236 RESID 102 (E): C 175.360 175.360 175.492 -0.132 RESID 102 (E): CA 55.870 55.870 55.415 0.455 RESID 102 (E): CB 33.070 33.070 34.310 -1.240 RESID 102 (E): H 8.670 8.670 8.840 -0.170 RESID 103 (T): N 125.840 125.840 120.469 5.371 RESID 103 (T): HA 5.580 5.580 5.023 0.557 RESID 103 (T): C 172.780 172.780 173.000 -0.220 RESID 103 (T): CA 62.150 62.150 61.789 0.361 RESID 103 (T): CB 71.750 71.750 71.717 0.033 RESID 103 (T): H 9.550 9.550 9.078 0.472 RESID 104 (K): N 126.990 126.990 127.250 -0.260 RESID 104 (K): HA 5.240 5.240 4.866 0.374 RESID 104 (K): C 174.300 174.300 174.235 0.065 RESID 104 (K): CA 55.330 55.330 55.169 0.162 RESID 104 (K): CB 35.940 35.940 36.250 -0.310 RESID 104 (K): H 9.430 9.430 8.552 0.878 RESID 105 (L): N 124.700 124.700 127.828 -3.128 RESID 105 (L): HA 5.210 5.210 4.641 0.569 RESID 105 (L): C 175.780 175.780 175.675 0.105 RESID 105 (L): CA 54.620 54.620 54.130 0.490 RESID 105 (L): CB 41.950 41.950 43.017 -1.067 RESID 105 (L): H 8.410 8.410 8.397 0.013 RESID 106 (V): N 123.290 123.290 123.557 -0.267 RESID 106 (V): HA 4.430 4.430 4.388 0.042 RESID 106 (V): C 175.560 175.560 174.423 1.137 RESID 106 (V): CA 60.470 60.470 60.512 -0.042 RESID 106 (V): CB 35.020 35.020 35.828 -0.808 RESID 106 (V): H 9.180 9.180 9.234 -0.054 RESID 107 (S): N 121.800 121.800 120.202 1.598 RESID 107 (S): HA 4.660 4.660 4.703 -0.043 RESID 107 (S): C 173.600 173.600 173.131 0.469 RESID 107 (S): CA 59.860 59.860 57.488 2.372 RESID 107 (S): CB 63.250 63.250 65.566 -2.316 RESID 107 (S): H 8.910 8.910 8.434 0.476 RESID 108 (A): N 129.210 129.210 125.743 3.467 RESID 108 (A): HA 4.630 4.630 4.955 -0.325 RESID 108 (A): CA 49.620 49.620 49.027 0.593 RESID 108 (A): CB 18.800 18.800 18.729 0.071 RESID 108 (A): H 8.310 8.310 8.206 0.104 RESID 109 (P): HA 4.420 4.420 4.256 0.164 RESID 109 (P): CA 63.700 63.700 64.567 -0.866 RESID 109 (P): CB 32.200 32.200 31.512 0.688 RESID 110 (H): HA 4.770 4.770 4.441 0.329 RESID 110 (H): C 175.760 175.760 176.387 -0.627 RESID 110 (H): CA 55.390 55.390 56.597 -1.207 RESID 110 (H): CB 29.410 29.410 29.868 -0.458 RESID 111 (G): N 108.720 108.720 107.398 1.322 RESID 111 (G): C 174.390 174.390 173.881 0.509 RESID 111 (G): CA 45.130 45.130 45.248 -0.117 RESID 111 (G): H 7.730 7.730 7.894 -0.164 RESID 112 (G): N 107.670 107.670 108.395 -0.725 RESID 112 (G): C 174.150 174.150 173.198 0.952 RESID 112 (G): CA 44.420 44.420 44.227 0.193 RESID 112 (G): H 7.600 7.600 7.904 -0.304 RESID 113 (T): N 119.830 119.830 116.324 3.506 RESID 113 (T): HA 5.060 5.060 4.695 0.365 RESID 113 (T): C 173.250 173.250 173.416 -0.166 RESID 113 (T): CA 62.990 62.990 62.102 0.888 RESID 113 (T): CB 72.270 72.270 70.609 1.661 RESID 113 (T): H 9.070 9.070 8.056 1.014 RESID 114 (I): N 127.600 127.600 127.697 -0.097 RESID 114 (I): HA 4.510 4.510 4.224 0.286 RESID 114 (I): C 174.370 174.370 174.299 0.071 RESID 114 (I): CA 61.160 61.160 61.060 0.100 RESID 114 (I): CB 39.970 39.970 39.434 0.536 RESID 114 (I): H 9.490 9.490 9.167 0.323 RESID 115 (I): N 129.200 129.200 125.210 3.990 RESID 115 (I): HA 4.500 4.500 4.856 -0.356 RESID 115 (I): C 175.000 175.000 174.769 0.231 RESID 115 (I): CA 61.400 61.400 59.956 1.444 RESID 115 (I): CB 38.000 38.000 41.454 -3.454 RESID 115 (I): H 9.220 9.220 8.936 0.284 RESID 116 (K): N 127.550 127.550 127.457 0.093 RESID 116 (K): HA 5.170 5.170 5.327 -0.157 RESID 116 (K): C 176.300 176.300 175.741 0.559 RESID 116 (K): CA 55.370 55.370 54.996 0.374 RESID 116 (K): CB 34.580 34.580 35.012 -0.432 RESID 116 (K): H 9.130 9.130 8.459 0.671 RESID 117 (T): N 120.940 120.940 121.460 -0.520 RESID 117 (T): HA 5.730 5.730 5.232 0.498 RESID 117 (T): C 174.620 174.620 173.881 0.739 RESID 117 (T): CA 60.990 60.990 61.290 -0.300 RESID 117 (T): CB 71.750 71.750 71.125 0.625 RESID 117 (T): H 9.020 9.020 9.274 -0.254 RESID 118 (T): N 125.750 125.750 124.129 1.621 RESID 118 (T): HA 5.170 5.170 5.564 -0.394 RESID 118 (T): C 173.760 173.760 172.943 0.817 RESID 118 (T): CA 61.800 61.800 61.110 0.690 RESID 118 (T): CB 70.720 70.720 71.546 -0.826 RESID 118 (T): H 9.500 9.500 8.717 0.783 RESID 119 (S): N 122.250 122.250 119.023 3.227 RESID 119 (S): HA 5.270 5.270 5.097 0.173 RESID 119 (S): C 172.960 172.960 171.970 0.990 RESID 119 (S): CA 55.860 55.860 56.847 -0.987 RESID 119 (S): CB 66.720 66.720 65.476 1.244 RESID 119 (S): H 9.410 9.410 8.665 0.745 RESID 120 (K): N 124.120 124.120 126.333 -2.213 RESID 120 (K): HA 5.240 5.240 4.481 0.759 RESID 120 (K): C 174.780 174.780 173.915 0.865 RESID 120 (K): CA 54.830 54.830 54.928 -0.098 RESID 120 (K): CB 36.160 36.160 36.324 -0.164 RESID 120 (K): H 9.150 9.150 8.067 1.083 RESID 121 (Y): N 126.500 126.500 123.042 3.458 RESID 121 (Y): CA 58.000 58.000 57.064 0.936 RESID 121 (Y): CB 40.200 40.200 40.477 -0.277 RESID 121 (Y): H 9.800 9.800 8.729 1.071 RESID 122 (H): C 174.670 174.670 174.834 -0.164 RESID 123 (T): N 125.750 125.750 113.908 11.842 RESID 123 (T): HA 5.400 5.400 4.643 0.757 RESID 123 (T): C 174.460 174.460 174.723 -0.263 RESID 123 (T): CA 60.230 60.230 60.236 -0.006 RESID 123 (T): CB 71.260 71.260 71.363 -0.103 RESID 123 (T): H 8.920 8.920 8.399 0.521 RESID 124 (K): N 121.170 121.170 123.470 -2.300 RESID 124 (K): HA 4.760 4.760 4.266 0.494 RESID 124 (K): C 176.450 176.450 177.126 -0.676 RESID 124 (K): CA 55.510 55.510 59.166 -3.656 RESID 124 (K): CB 33.900 33.900 32.682 1.218 RESID 124 (K): H 8.590 8.590 8.436 0.154 RESID 125 (G): N 110.070 110.070 105.174 4.896 RESID 125 (G): C 173.620 173.620 173.253 0.367 RESID 125 (G): CA 45.270 45.270 45.490 -0.220 RESID 125 (G): H 8.390 8.390 8.296 0.094 RESID 126 (D): N 120.070 120.070 120.087 -0.017 RESID 126 (D): HA 4.670 4.670 4.686 -0.016 RESID 126 (D): C 175.580 175.580 176.710 -1.130 RESID 126 (D): CA 54.290 54.290 53.078 1.212 RESID 126 (D): CB 40.360 40.360 40.424 -0.064 RESID 126 (D): H 8.440 8.440 8.354 0.086 RESID 127 (V): N 119.620 119.620 118.417 1.203 RESID 127 (V): HA 4.240 4.240 3.967 0.273 RESID 127 (V): C 174.610 174.610 175.461 -0.851 RESID 127 (V): CA 61.230 61.230 61.830 -0.600 RESID 127 (V): CB 34.250 34.250 32.632 1.618 RESID 127 (V): H 7.620 7.620 7.467 0.153 RESID 128 (E): N 125.030 125.030 125.441 -0.411 RESID 128 (E): HA 4.130 4.130 4.735 -0.605 RESID 128 (E): C 175.680 175.680 175.534 0.146 RESID 128 (E): CA 55.540 55.540 55.037 0.503 RESID 128 (E): CB 30.790 30.790 31.054 -0.264 RESID 128 (E): H 8.330 8.330 8.206 0.124 RESID 129 (I): N 124.070 124.070 119.991 4.079 RESID 129 (I): HA 3.960 3.960 4.388 -0.428 RESID 129 (I): C 175.960 175.960 174.663 1.297 RESID 129 (I): CA 59.350 59.350 59.642 -0.292 RESID 129 (I): CB 36.680 36.680 39.977 -3.297 RESID 129 (I): H 7.380 7.380 8.184 -0.804 RESID 130 (K): N 127.800 127.800 122.766 5.034 RESID 130 (K): HA 4.280 4.280 4.515 -0.235 RESID 130 (K): C 177.660 177.660 176.732 0.928 RESID 130 (K): CA 55.850 55.850 55.766 0.084 RESID 130 (K): CB 32.810 32.810 33.042 -0.232 RESID 130 (K): H 8.790 8.790 8.422 0.368 RESID 131 (E): N 125.060 125.060 126.200 -1.140 RESID 131 (E): HA 3.810 3.810 3.868 -0.058 RESID 131 (E): C 178.630 178.630 178.245 0.385 RESID 131 (E): CA 59.510 59.510 60.162 -0.652 RESID 131 (E): CB 29.300 29.300 29.716 -0.416 RESID 131 (E): H 8.880 8.880 9.203 -0.323 RESID 132 (E): N 117.220 117.220 116.737 0.483 RESID 132 (E): HA 3.980 3.980 4.054 -0.074 RESID 132 (E): C 178.630 178.630 179.395 -0.765 RESID 132 (E): CA 59.610 59.610 59.151 0.459 RESID 132 (E): CB 28.980 28.980 28.825 0.155 RESID 132 (E): H 9.200 9.200 9.028 0.172 RESID 133 (H): N 119.810 119.810 119.027 0.783 RESID 133 (H): HA 4.470 4.470 4.338 0.132 RESID 133 (H): C 178.430 178.430 177.802 0.628 RESID 133 (H): CA 59.130 59.130 59.620 -0.490 RESID 133 (H): CB 31.320 31.320 29.503 1.817 RESID 133 (H): H 7.500 7.500 7.863 -0.363 RESID 134 (V): N 120.370 120.370 119.823 0.547 RESID 134 (V): HA 3.650 3.650 3.493 0.157 RESID 134 (V): C 179.170 179.170 177.285 1.885 RESID 134 (V): CA 65.180 65.180 66.016 -0.836 RESID 134 (V): CB 31.710 31.710 30.817 0.893 RESID 134 (V): H 7.290 7.290 8.086 -0.796 RESID 135 (K): N 121.310 121.310 120.361 0.949 RESID 135 (K): HA 3.960 3.960 3.784 0.176 RESID 135 (K): C 178.310 178.310 178.399 -0.089 RESID 135 (K): CA 59.330 59.330 59.977 -0.647 RESID 135 (K): CB 32.180 32.180 32.269 -0.089 RESID 135 (K): H 8.310 8.310 8.484 -0.174 RESID 136 (A): N 121.150 121.150 120.588 0.562 RESID 136 (A): HA 4.230 4.230 4.080 0.150 RESID 136 (A): C 180.930 180.930 179.694 1.236 RESID 136 (A): CA 55.020 55.020 55.050 -0.029 RESID 136 (A): CB 17.750 17.750 17.997 -0.247 RESID 136 (A): H 7.950 7.950 7.710 0.240 RESID 137 (G): N 105.640 105.640 106.761 -1.121 RESID 137 (G): C 177.000 177.000 176.406 0.594 RESID 137 (G): CA 47.160 47.160 47.111 0.049 RESID 137 (G): H 7.930 7.930 7.969 -0.039 RESID 138 (K): N 124.210 124.210 121.873 2.337 RESID 138 (K): HA 4.230 4.230 4.085 0.145 RESID 138 (K): C 178.860 178.860 178.866 -0.006 RESID 138 (K): CA 59.790 59.790 59.962 -0.172 RESID 138 (K): CB 32.670 32.670 32.405 0.265 RESID 138 (K): H 7.960 7.960 7.997 -0.037 RESID 139 (E): N 119.720 119.720 119.991 -0.271 RESID 139 (E): HA 4.140 4.140 4.118 0.022 RESID 139 (E): C 179.710 179.710 178.839 0.871 RESID 139 (E): CA 59.180 59.180 59.205 -0.025 RESID 139 (E): CB 29.300 29.300 29.246 0.054 RESID 139 (E): H 8.370 8.370 8.280 0.090 RESID 140 (K): N 120.270 120.270 119.547 0.723 RESID 140 (K): HA 4.110 4.110 4.025 0.085 RESID 140 (K): C 179.210 179.210 179.148 0.062 RESID 140 (K): CA 59.610 59.610 59.889 -0.279 RESID 140 (K): CB 32.380 32.380 32.361 0.019 RESID 140 (K): H 8.140 8.140 8.404 -0.264 RESID 141 (A): N 121.910 121.910 121.547 0.363 RESID 141 (A): HA 4.040 4.040 4.217 -0.177 RESID 141 (A): C 179.530 179.530 179.675 -0.145 RESID 141 (A): CA 55.020 55.020 55.037 -0.017 RESID 141 (A): CB 18.380 18.380 18.241 0.139 RESID 141 (A): H 7.730 7.730 8.042 -0.312 RESID 142 (A): N 120.440 120.440 120.905 -0.465 RESID 142 (A): HA 3.880 3.880 3.947 -0.067 RESID 142 (A): C 180.080 180.080 178.745 1.335 RESID 142 (A): CA 54.900 54.900 54.777 0.123 RESID 142 (A): CB 18.230 18.230 18.410 -0.180 RESID 142 (A): H 8.280 8.280 8.158 0.122 RESID 143 (H): N 118.280 118.280 119.588 -1.308 RESID 143 (H): HA 4.350 4.350 4.274 0.076 RESID 143 (H): C 177.350 177.350 177.740 -0.390 RESID 143 (H): CA 59.430 59.430 59.964 -0.534 RESID 143 (H): CB 30.750 30.750 29.858 0.892 RESID 143 (H): H 8.030 8.030 8.450 -0.420 RESID 144 (L): N 118.820 118.820 119.037 -0.217 RESID 144 (L): HA 3.910 3.910 3.810 0.100 RESID 144 (L): C 179.040 179.040 178.685 0.355 RESID 144 (L): CA 58.080 58.080 57.571 0.510 RESID 144 (L): CB 40.960 40.960 41.673 -0.713 RESID 144 (L): H 7.700 7.700 7.996 -0.296 RESID 145 (F): N 116.920 116.920 119.772 -2.852 RESID 145 (F): HA 4.000 4.000 3.945 0.055 RESID 145 (F): C 177.900 177.900 176.919 0.981 RESID 145 (F): CA 62.150 62.150 61.939 0.211 RESID 145 (F): CB 37.750 37.750 39.032 -1.282 RESID 145 (F): H 8.100 8.100 7.909 0.191 RESID 146 (K): N 119.710 119.710 118.154 1.556 RESID 146 (K): HA 4.130 4.130 3.922 0.208 RESID 146 (K): C 177.750 177.750 178.505 -0.755 RESID 146 (K): CA 58.900 58.900 59.449 -0.549 RESID 146 (K): CB 32.280 32.280 32.106 0.173 RESID 146 (K): H 8.040 8.040 7.931 0.109 RESID 147 (L): N 118.970 118.970 119.948 -0.978 RESID 147 (L): HA 4.000 4.000 4.020 -0.020 RESID 147 (L): C 180.460 180.460 178.933 1.527 RESID 147 (L): CA 57.470 57.470 57.191 0.279 RESID 147 (L): CB 42.400 42.400 40.733 1.667 RESID 147 (L): H 7.960 7.960 7.460 0.500 RESID 148 (I): N 121.410 121.410 119.997 1.413 RESID 148 (I): HA 3.540 3.540 3.359 0.181 RESID 148 (I): C 177.030 177.030 177.916 -0.886 RESID 148 (I): CA 65.400 65.400 65.962 -0.562 RESID 148 (I): CB 37.690 37.690 37.140 0.550 RESID 148 (I): H 8.200 8.200 7.522 0.678 RESID 149 (E): N 120.450 120.450 119.775 0.675 RESID 149 (E): HA 3.680 3.680 3.859 -0.179 RESID 149 (E): C 178.540 178.540 178.897 -0.357 RESID 149 (E): CA 60.320 60.320 59.393 0.927 RESID 149 (E): CB 28.830 28.830 29.588 -0.758 RESID 149 (E): H 8.680 8.680 7.517 1.163 RESID 150 (G): N 104.450 104.450 107.007 -2.557 RESID 150 (G): C 175.670 175.670 175.719 -0.049 RESID 150 (G): CA 47.250 47.250 46.842 0.408 RESID 150 (G): H 8.180 8.180 7.968 0.212 RESID 151 (Y): N 122.120 122.120 124.222 -2.102 RESID 151 (Y): HA 4.380 4.380 4.094 0.286 RESID 151 (Y): C 179.360 179.360 177.580 1.780 RESID 151 (Y): CA 62.320 62.320 61.713 0.607 RESID 151 (Y): CB 36.390 36.390 38.580 -2.190 RESID 151 (Y): H 7.910 7.910 8.519 -0.609 RESID 152 (L): N 120.020 120.020 118.479 1.541 RESID 152 (L): HA 4.030 4.030 3.954 0.076 RESID 152 (L): C 180.320 180.320 178.962 1.358 RESID 152 (L): CA 57.760 57.760 57.393 0.367 RESID 152 (L): CB 41.000 41.000 41.802 -0.802 RESID 152 (L): H 8.630 8.630 7.849 0.781 RESID 153 (K): N 119.730 119.730 118.921 0.809 RESID 153 (K): HA 3.970 3.970 3.938 0.032 RESID 153 (K): C 178.150 178.150 178.786 -0.636 RESID 153 (K): CA 59.400 59.400 59.203 0.197 RESID 153 (K): CB 32.350 32.350 32.369 -0.019 RESID 153 (K): H 8.260 8.260 7.456 0.804 RESID 154 (D): N 117.020 117.020 117.557 -0.537 RESID 154 (D): HA 4.000 4.000 4.392 -0.392 RESID 154 (D): C 175.660 175.660 176.926 -1.266 RESID 154 (D): CA 55.030 55.030 56.395 -1.365 RESID 154 (D): H 7.560 7.560 8.246 -0.686 RESID 155 (H): N 117.160 117.160 117.104 0.056 RESID 155 (H): HA 4.900 4.900 4.895 0.005 RESID 155 (H): CA 54.150 54.150 52.792 1.357 RESID 155 (H): CB 27.990 27.990 30.920 -2.930 RESID 155 (H): H 7.430 7.430 7.571 -0.141 N HA C CA CB H RESID 4 (Y): -4.173 -0.070 -1.244 0.352 0.632 0.287 RESID 5 (T): 1.838 0.491 -0.332 -0.354 0.576 -0.285 RESID 6 (Y): -1.803 0.511 0.889 0.268 0.017 0.696 RESID 7 (E): -5.224 0.442 0.884 0.543 0.531 0.771 RESID 8 (N): -3.701 0.115 ----- 0.184 1.222 -0.412 RESID 9 (E): -4.468 0.553 -0.558 -0.827 2.641 -0.396 RESID 10 (F): -4.827 0.136 0.141 -1.593 -1.666 -0.651 RESID 11 (T): -5.325 0.168 0.085 0.984 1.440 0.766 RESID 12 (S): -3.512 ----- 0.537 0.001 -0.405 -0.226 RESID 13 (D): 4.579 0.008 -2.208 0.368 -0.325 0.414 RESID 14 (I): 6.765 0.418 ----- -3.951 -0.130 0.181 RESID 15 (P): ----- -0.114 -0.538 0.857 0.747 ----- RESID 16 (A): 0.487 0.008 ----- -0.276 0.093 0.070 RESID 17 (P): ----- -0.517 0.393 0.337 -0.393 ----- RESID 18 (K): -2.352 -0.022 ----- -0.311 0.445 -1.323 RESID 19 (L): -1.140 -0.391 0.133 0.816 0.189 -0.246 RESID 20 (F): -1.792 -0.263 0.547 0.812 0.159 0.592 RESID 21 (K): -1.660 -0.236 -2.145 0.441 0.375 -0.490 RESID 22 (A): -1.129 0.474 -2.934 1.621 1.947 -0.205 RESID 23 (F): -7.720 -0.050 -1.069 -1.571 -0.484 0.866 RESID 24 (V): -1.274 -0.244 1.382 0.674 -1.490 -0.311 RESID 25 (L): -5.390 -0.237 ----- 0.450 -0.978 -0.788 RESID 26 (D): -0.290 0.666 0.684 -1.961 2.330 0.325 RESID 27 (A): 0.154 -0.007 0.168 1.378 1.328 -1.654 RESID 28 (D): -1.972 -0.201 -0.915 -1.292 -0.667 -0.030 RESID 29 (N): -1.954 -0.014 -0.273 0.234 0.306 0.070 RESID 30 (L): -1.990 0.154 ----- 0.231 1.216 -0.252 RESID 31 (I): -3.511 -0.010 ----- -0.622 -1.391 0.628 RESID 32 (P): ----- 0.275 -0.030 0.910 0.376 ----- RESID 33 (K): -5.543 0.047 0.261 -0.041 0.636 -0.122 RESID 34 (I): -4.543 0.377 -0.132 -1.236 0.607 0.118 RESID 35 (A): 2.576 0.110 ----- 0.666 0.021 1.451 RESID 36 (P): ----- 0.354 0.242 -0.234 -0.695 ----- RESID 37 (Q): -1.352 0.076 0.940 -0.177 -0.537 0.280 RESID 38 (A): 2.948 0.120 0.251 -0.513 0.172 0.580 RESID 39 (V): 6.430 -0.101 -1.925 2.994 -1.452 0.499 RESID 40 (K): 3.090 0.275 0.439 -1.611 0.733 0.541 RESID 41 (C): -3.024 0.197 -1.667 -2.432 -0.327 -0.139 RESID 42 (A): -2.160 0.748 -0.269 -0.531 2.233 0.122 RESID 43 (E): -3.130 -0.007 ----- -0.314 0.984 0.597 RESID 44 (I): ----- -0.444 0.108 1.306 -0.783 ----- RESID 45 (L): 0.372 0.299 0.171 -1.245 -0.162 0.088 RESID 46 (E): 2.703 0.126 -0.808 -0.048 0.491 0.194 RESID 47 (G): 0.106 ----- -0.009 -1.057 ----- -0.118 RESID 48 (D): -6.002 0.437 1.277 -1.841 1.960 -0.418 RESID 49 (G): 8.229 ----- 0.489 0.202 ----- 0.376 RESID 50 (G): -1.431 ----- ----- 0.656 ----- 0.180 RESID 51 (P): ----- -0.387 -0.006 1.424 0.335 ----- RESID 52 (G): -0.544 ----- 0.049 -0.703 ----- 0.529 RESID 53 (T): 2.510 0.083 -0.661 0.904 -0.518 0.476 RESID 54 (I): -1.834 0.857 0.653 -0.750 -0.041 -0.378 RESID 55 (K): 0.235 0.044 -1.592 -0.584 0.837 0.299 RESID 56 (K): -0.132 0.536 0.805 -1.008 0.110 0.298 RESID 57 (I): 5.132 0.125 0.012 0.508 -1.974 -0.064 RESID 58 (T): 5.902 0.261 0.519 1.597 -0.712 0.464 RESID 59 (F): 1.664 0.161 -1.850 -1.065 0.486 -0.032 RESID 60 (G): -5.869 ----- -1.236 0.051 ----- -0.990 RESID 61 (E): -1.157 0.044 ----- -1.243 1.116 -0.065 RESID 62 (G): 4.684 ----- ----- 0.499 ----- 0.660 RESID 66 (G): ----- ----- 5.004 -0.801 ----- ----- RESID 67 (Y): -0.440 -0.000 2.039 -1.218 0.561 0.039 RESID 68 (V): -10.230 0.327 0.333 -1.508 0.909 -0.143 RESID 69 (K): -6.039 0.586 0.650 0.774 0.688 -0.527 RESID 70 (H): 1.521 0.967 0.936 -4.026 2.732 0.541 RESID 71 (K): -0.935 -0.117 0.737 0.137 -0.634 0.036 RESID 72 (I): 2.136 -0.376 -0.298 1.915 -1.829 0.808 RESID 73 (H): 2.090 0.428 0.897 -0.551 0.090 0.766 RESID 74 (S): -0.984 0.081 0.532 0.081 1.446 0.562 RESID 75 (I): 7.612 -0.218 -0.380 2.454 -0.699 0.342 RESID 76 (D): 1.200 0.043 0.687 -1.059 0.205 0.162 RESID 77 (K): -0.785 0.404 -1.435 -1.969 0.518 0.206 RESID 78 (V): 1.922 0.090 -0.043 -0.400 0.685 0.151 RESID 79 (N): -1.641 -0.184 -1.082 -0.524 1.059 -0.228 RESID 80 (H): 1.508 ----- 0.122 -0.312 0.666 -0.300 RESID 81 (T): -4.215 0.583 0.012 -2.212 0.027 0.298 RESID 82 (Y): -3.665 0.668 0.473 -1.819 0.720 -0.061 RESID 83 (S): -0.794 0.721 0.657 -0.186 0.512 1.147 RESID 84 (Y): 0.171 0.219 -0.512 0.063 -0.234 0.029 RESID 85 (S): 1.241 0.490 0.491 0.081 -1.100 -0.128 RESID 86 (L): 5.100 0.428 -0.376 1.374 0.422 1.183 RESID 87 (I): -10.148 0.916 -0.047 -2.829 0.902 -0.638 RESID 88 (E): 5.109 -0.027 -0.863 2.172 1.615 0.033 RESID 89 (G): 4.722 ----- 0.755 -0.042 ----- 0.561 RESID 90 (D): -1.737 0.019 -1.091 0.468 0.532 -0.132 RESID 91 (A): 0.726 0.062 -0.541 -0.224 0.371 -0.152 RESID 92 (L): -0.512 0.186 -0.330 -1.578 -2.350 0.026 RESID 93 (S): 1.875 0.574 0.001 -1.643 2.257 0.149 RESID 94 (E): -0.591 -0.205 0.708 1.959 -0.590 0.170 RESID 95 (N): -3.581 -0.085 -0.690 0.294 -1.231 -0.077 RESID 96 (I): -0.868 0.082 ----- -0.731 0.195 0.117 RESID 97 (E): 1.062 0.318 ----- 0.894 1.984 -0.549 RESID 98 (K): ----- 0.344 -3.241 -1.562 1.805 ----- RESID 99 (I): 0.844 0.246 0.196 0.248 0.354 -0.680 RESID 100 (D): 1.370 0.274 0.311 0.026 0.665 0.704 RESID 101 (Y): -3.580 0.403 0.742 0.436 0.291 0.409 RESID 102 (E): 0.035 0.236 -0.132 0.455 -1.240 -0.170 RESID 103 (T): 5.371 0.557 -0.220 0.361 0.033 0.472 RESID 104 (K): -0.260 0.374 0.065 0.162 -0.310 0.878 RESID 105 (L): -3.128 0.569 0.105 0.490 -1.067 0.013 RESID 106 (V): -0.267 0.042 1.137 -0.042 -0.808 -0.054 RESID 107 (S): 1.598 -0.043 0.469 2.372 -2.316 0.476 RESID 108 (A): 3.467 -0.325 ----- 0.593 0.071 0.104 RESID 109 (P): ----- 0.164 ----- -0.866 0.688 ----- RESID 110 (H): ----- 0.329 -0.627 -1.207 -0.458 ----- RESID 111 (G): 1.322 ----- 0.509 -0.117 ----- -0.164 RESID 112 (G): -0.725 ----- 0.952 0.193 ----- -0.304 RESID 113 (T): 3.506 0.365 -0.166 0.888 1.661 1.014 RESID 114 (I): -0.097 0.286 0.071 0.100 0.536 0.323 RESID 115 (I): 3.990 -0.356 0.231 1.444 -3.454 0.284 RESID 116 (K): 0.093 -0.157 0.559 0.374 -0.432 0.671 RESID 117 (T): -0.520 0.498 0.739 -0.300 0.625 -0.254 RESID 118 (T): 1.621 -0.394 0.817 0.690 -0.826 0.783 RESID 119 (S): 3.227 0.173 0.990 -0.987 1.244 0.745 RESID 120 (K): -2.213 0.759 0.865 -0.098 -0.164 1.083 RESID 121 (Y): 3.458 ----- ----- 0.936 -0.277 1.071 RESID 122 (H): ----- ----- -0.164 ----- ----- ----- RESID 123 (T): 11.842 0.757 -0.263 -0.006 -0.103 0.521 RESID 124 (K): -2.300 0.494 -0.676 -3.656 1.218 0.154 RESID 125 (G): 4.896 ----- 0.367 -0.220 ----- 0.094 RESID 126 (D): -0.017 -0.016 -1.130 1.212 -0.064 0.086 RESID 127 (V): 1.203 0.273 -0.851 -0.600 1.618 0.153 RESID 128 (E): -0.411 -0.605 0.146 0.503 -0.264 0.124 RESID 129 (I): 4.079 -0.428 1.297 -0.292 -3.297 -0.804 RESID 130 (K): 5.034 -0.235 0.928 0.084 -0.232 0.368 RESID 131 (E): -1.140 -0.058 0.385 -0.652 -0.416 -0.323 RESID 132 (E): 0.483 -0.074 -0.765 0.459 0.155 0.172 RESID 133 (H): 0.783 0.132 0.628 -0.490 1.817 -0.363 RESID 134 (V): 0.547 0.157 1.885 -0.836 0.893 -0.796 RESID 135 (K): 0.949 0.176 -0.089 -0.647 -0.089 -0.174 RESID 136 (A): 0.562 0.150 1.236 -0.029 -0.247 0.240 RESID 137 (G): -1.121 ----- 0.594 0.049 ----- -0.039 RESID 138 (K): 2.337 0.145 -0.006 -0.172 0.265 -0.037 RESID 139 (E): -0.271 0.022 0.871 -0.025 0.054 0.090 RESID 140 (K): 0.723 0.085 0.062 -0.279 0.019 -0.264 RESID 141 (A): 0.363 -0.177 -0.145 -0.017 0.139 -0.312 RESID 142 (A): -0.465 -0.067 1.335 0.123 -0.180 0.122 RESID 143 (H): -1.308 0.076 -0.390 -0.534 0.892 -0.420 RESID 144 (L): -0.217 0.100 0.355 0.510 -0.713 -0.296 RESID 145 (F): -2.852 0.055 0.981 0.211 -1.282 0.191 RESID 146 (K): 1.556 0.208 -0.755 -0.549 0.173 0.109 RESID 147 (L): -0.978 -0.020 1.527 0.279 1.667 0.500 RESID 148 (I): 1.413 0.181 -0.886 -0.562 0.550 0.678 RESID 149 (E): 0.675 -0.179 -0.357 0.927 -0.758 1.163 RESID 150 (G): -2.557 ----- -0.049 0.408 ----- 0.212 RESID 151 (Y): -2.102 0.286 1.780 0.607 -2.190 -0.609 RESID 152 (L): 1.541 0.076 1.358 0.367 -0.802 0.781 RESID 153 (K): 0.809 0.032 -0.636 0.197 -0.019 0.804 RESID 154 (D): -0.537 -0.392 -1.266 -1.365 ----- -0.686 RESID 155 (H): 0.056 0.005 ----- 1.357 -2.930 -0.141 DATA CS_STAT_INFO N RMS: 3.366 ppm Count: 139 Average Difference: 0.069 +/- 3.378 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 159 Average Difference: -0.138 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 131 Average Difference: -0.066 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 149 Average Difference: 0.114 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 135 Average Difference: -0.122 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 139 Average Difference: -0.122 +/- 0.506 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 121.300 -1.390 RESID 3 (V): HA 4.920 4.920 4.169 0.751 RESID 3 (V): CA 61.020 61.020 61.383 -0.363 RESID 3 (V): CB 34.130 34.130 33.187 0.943 RESID 3 (V): H 7.630 7.630 7.821 -0.191 RESID 4 (Y): N 119.930 119.930 124.973 -5.043 RESID 4 (Y): HA 4.670 4.670 4.607 0.063 RESID 4 (Y): C 174.670 174.670 174.938 -0.268 RESID 4 (Y): CA 57.470 57.470 56.523 0.947 RESID 4 (Y): CB 41.270 41.270 40.327 0.943 RESID 4 (Y): H 8.660 8.660 8.605 0.055 RESID 5 (T): N 119.930 119.930 119.062 0.868 RESID 5 (T): HA 5.290 5.290 4.900 0.390 RESID 5 (T): C 173.180 173.180 173.374 -0.194 RESID 5 (T): CA 61.780 61.780 61.473 0.307 RESID 5 (T): CB 70.360 70.360 69.897 0.463 RESID 5 (T): H 8.230 8.230 8.276 -0.046 RESID 6 (Y): N 125.060 125.060 125.199 -0.139 RESID 6 (Y): HA 5.290 5.290 4.763 0.527 RESID 6 (Y): C 174.380 174.380 174.267 0.113 RESID 6 (Y): CA 57.110 57.110 56.751 0.359 RESID 6 (Y): CB 41.850 41.850 40.938 0.912 RESID 6 (Y): H 9.210 9.210 8.450 0.760 RESID 7 (E): N 122.360 122.360 123.671 -1.311 RESID 7 (E): HA 5.360 5.360 4.964 0.396 RESID 7 (E): C 175.390 175.390 175.312 0.078 RESID 7 (E): CA 54.980 54.980 54.809 0.171 RESID 7 (E): CB 33.050 33.050 32.545 0.505 RESID 7 (E): H 8.830 8.830 8.781 0.049 RESID 8 (N): N 119.960 119.960 123.870 -3.910 RESID 8 (N): HA 5.100 5.100 5.063 0.037 RESID 8 (N): CA 52.620 52.620 52.353 0.267 RESID 8 (N): CB 43.210 43.210 41.493 1.716 RESID 8 (N): H 8.800 8.800 8.867 -0.067 RESID 9 (E): N 121.420 121.420 124.906 -3.486 RESID 9 (E): HA 5.600 5.600 4.843 0.757 RESID 9 (E): C 174.590 174.590 175.014 -0.424 RESID 9 (E): CA 54.770 54.770 55.163 -0.393 RESID 9 (E): CB 33.750 33.750 32.550 1.200 RESID 9 (E): H 8.330 8.330 8.735 -0.405 RESID 10 (F): N 121.240 121.240 122.497 -1.257 RESID 10 (F): HA 5.020 5.020 4.750 0.270 RESID 10 (F): C 173.880 173.880 173.161 0.719 RESID 10 (F): CA 55.550 55.550 57.713 -2.163 RESID 10 (F): CB 41.470 41.470 42.946 -1.476 RESID 10 (F): H 8.760 8.760 8.342 0.418 RESID 11 (T): N 113.110 113.110 116.737 -3.627 RESID 11 (T): HA 5.170 5.170 4.944 0.226 RESID 11 (T): C 173.530 173.530 173.556 -0.026 RESID 11 (T): CA 60.940 60.940 60.559 0.380 RESID 11 (T): CB 71.260 71.260 70.811 0.449 RESID 11 (T): H 8.470 8.470 7.364 1.106 RESID 12 (S): N 115.490 115.490 118.965 -3.475 RESID 12 (S): C 173.530 173.530 172.727 0.803 RESID 12 (S): CA 56.460 56.460 57.704 -1.244 RESID 12 (S): CB 66.320 66.320 67.264 -0.944 RESID 12 (S): H 8.870 8.870 8.984 -0.114 RESID 13 (D): N 126.650 126.650 122.046 4.604 RESID 13 (D): HA 4.740 4.740 4.652 0.088 RESID 13 (D): C 174.520 174.520 176.201 -1.681 RESID 13 (D): CA 55.030 55.030 53.935 1.095 RESID 13 (D): CB 41.000 41.000 41.742 -0.742 RESID 13 (D): H 9.060 9.060 9.158 -0.098 RESID 14 (I): N 123.580 123.580 116.436 7.144 RESID 14 (I): HA 4.350 4.350 3.872 0.478 RESID 14 (I): CA 57.390 57.390 61.297 -3.908 RESID 14 (I): CB 37.340 37.340 37.319 0.021 RESID 14 (I): H 8.470 8.470 8.202 0.268 RESID 15 (P): HA 4.440 4.440 4.514 -0.074 RESID 15 (P): C 177.130 177.130 177.671 -0.541 RESID 15 (P): CA 63.070 63.070 62.226 0.844 RESID 15 (P): CB 33.450 33.450 32.765 0.685 RESID 16 (A): N 126.780 126.780 125.985 0.795 RESID 16 (A): HA 4.000 4.000 3.995 0.005 RESID 16 (A): CA 57.100 57.100 57.085 0.015 RESID 16 (A): CB 16.300 16.300 16.083 0.217 RESID 16 (A): H 8.570 8.570 8.508 0.062 RESID 17 (P): HA 3.900 3.900 4.406 -0.506 RESID 17 (P): C 179.610 179.610 179.031 0.579 RESID 17 (P): CA 66.010 66.010 65.507 0.503 RESID 17 (P): CB 30.900 30.900 31.339 -0.439 RESID 18 (K): N 116.630 116.630 118.564 -1.934 RESID 18 (K): HA 4.140 4.140 4.178 -0.038 RESID 18 (K): CA 59.270 59.270 59.607 -0.337 RESID 18 (K): CB 32.320 32.320 32.000 0.320 RESID 18 (K): H 6.710 6.710 7.490 -0.780 RESID 19 (L): N 118.930 118.930 120.553 -1.623 RESID 19 (L): HA 3.840 3.840 4.173 -0.333 RESID 19 (L): C 178.380 178.380 178.056 0.324 RESID 19 (L): CA 57.430 57.430 57.438 -0.008 RESID 19 (L): CB 42.090 42.090 42.291 -0.201 RESID 19 (L): H 7.950 7.950 8.203 -0.253 RESID 20 (F): N 118.660 118.660 120.455 -1.795 RESID 20 (F): HA 3.850 3.850 4.215 -0.365 RESID 20 (F): C 177.680 177.680 177.097 0.583 RESID 20 (F): CA 62.880 62.880 62.033 0.847 RESID 20 (F): CB 39.420 39.420 39.301 0.119 RESID 20 (F): H 9.040 9.040 8.543 0.497 RESID 21 (K): N 118.430 118.430 118.413 0.017 RESID 21 (K): HA 3.770 3.770 3.994 -0.224 RESID 21 (K): C 176.400 176.400 178.629 -2.229 RESID 21 (K): CA 60.160 60.160 59.922 0.238 RESID 21 (K): CB 33.000 33.000 32.358 0.642 RESID 21 (K): H 7.630 7.630 8.160 -0.530 RESID 22 (A): N 118.710 118.710 121.533 -2.823 RESID 22 (A): HA 4.770 4.770 4.372 0.398 RESID 22 (A): C 175.450 175.450 177.929 -2.479 RESID 22 (A): CA 55.540 55.540 54.187 1.353 RESID 22 (A): CB 20.200 20.200 19.006 1.194 RESID 22 (A): H 7.390 7.390 7.426 -0.036 RESID 23 (F): N 109.720 109.720 116.936 -7.216 RESID 23 (F): HA 4.240 4.240 4.186 0.054 RESID 23 (F): C 174.130 174.130 174.739 -0.609 RESID 23 (F): CA 58.320 58.320 60.052 -1.732 RESID 23 (F): CB 40.440 40.440 39.773 0.667 RESID 23 (F): H 8.400 8.400 8.196 0.204 RESID 24 (V): N 113.250 113.250 115.029 -1.779 RESID 24 (V): HA 3.320 3.320 3.377 -0.057 RESID 24 (V): C 177.660 177.660 177.164 0.496 RESID 24 (V): CA 63.500 63.500 62.898 0.602 RESID 24 (V): CB 30.880 30.880 32.191 -1.311 RESID 24 (V): H 7.220 7.220 7.172 0.048 RESID 25 (L): N 116.250 116.250 122.407 -6.157 RESID 25 (L): HA 3.890 3.890 4.019 -0.129 RESID 25 (L): CA 57.910 57.910 57.830 0.080 RESID 25 (L): CB 41.000 41.000 42.208 -1.208 RESID 25 (L): H 7.180 7.180 7.794 -0.614 RESID 26 (D): N 117.160 117.160 117.517 -0.357 RESID 26 (D): HA 5.300 5.300 4.619 0.681 RESID 26 (D): C 177.300 177.300 176.606 0.694 RESID 26 (D): CA 53.170 53.170 54.606 -1.436 RESID 26 (D): CB 42.920 42.920 39.863 3.057 RESID 26 (D): H 8.070 8.070 7.858 0.212 RESID 27 (A): N 123.040 123.040 122.525 0.515 RESID 27 (A): HA 3.760 3.760 3.721 0.039 RESID 27 (A): C 178.900 178.900 178.719 0.181 RESID 27 (A): CA 56.040 56.040 54.820 1.220 RESID 27 (A): CB 19.430 19.430 18.420 1.010 RESID 27 (A): H 6.360 6.360 7.514 -1.154 RESID 28 (D): N 115.060 115.060 117.811 -2.751 RESID 28 (D): HA 3.980 3.980 4.225 -0.245 RESID 28 (D): C 175.850 175.850 176.714 -0.864 RESID 28 (D): CA 55.540 55.540 56.965 -1.425 RESID 28 (D): CB 39.640 39.640 40.317 -0.677 RESID 28 (D): H 8.290 8.290 8.235 0.055 RESID 29 (N): N 113.110 113.110 115.269 -2.159 RESID 29 (N): HA 4.730 4.730 4.603 0.127 RESID 29 (N): C 176.430 176.430 177.045 -0.615 RESID 29 (N): CA 53.610 53.610 54.853 -1.243 RESID 29 (N): CB 40.260 40.260 39.204 1.056 RESID 29 (N): H 7.360 7.360 7.676 -0.316 RESID 30 (L): N 120.630 120.630 122.053 -1.423 RESID 30 (L): HA 4.020 4.020 3.699 0.321 RESID 30 (L): CA 57.800 57.800 57.966 -0.166 RESID 30 (L): CB 42.780 42.780 41.596 1.184 RESID 30 (L): H 8.320 8.320 8.539 -0.219 RESID 31 (I): N 116.170 116.170 119.107 -2.937 RESID 31 (I): HA 3.650 3.650 3.560 0.090 RESID 31 (I): CA 66.800 66.800 67.314 -0.514 RESID 31 (I): CB 33.910 33.910 35.216 -1.306 RESID 31 (I): H 8.140 8.140 7.322 0.818 RESID 32 (P): HA 4.520 4.520 4.209 0.311 RESID 32 (P): C 177.680 177.680 177.848 -0.168 RESID 32 (P): CA 65.520 65.520 64.518 1.002 RESID 32 (P): CB 31.520 31.520 31.250 0.270 RESID 33 (K): N 112.410 112.410 118.760 -6.350 RESID 33 (K): HA 4.150 4.150 4.050 0.100 RESID 33 (K): C 178.220 178.220 178.547 -0.327 RESID 33 (K): CA 58.290 58.290 58.260 0.030 RESID 33 (K): CB 32.910 32.910 32.107 0.803 RESID 33 (K): H 6.880 6.880 7.732 -0.852 RESID 34 (I): N 112.260 112.260 116.706 -4.446 RESID 34 (I): HA 4.320 4.320 3.925 0.395 RESID 34 (I): C 175.920 175.920 176.405 -0.485 RESID 34 (I): CA 61.820 61.820 63.611 -1.791 RESID 34 (I): CB 39.350 39.350 38.415 0.935 RESID 34 (I): H 7.560 7.560 7.512 0.048 RESID 35 (A): N 124.420 124.420 121.340 3.080 RESID 35 (A): HA 4.970 4.970 4.871 0.099 RESID 35 (A): CA 50.360 50.360 49.339 1.021 RESID 35 (A): CB 19.260 19.260 19.255 0.005 RESID 35 (A): H 8.820 8.820 7.394 1.426 RESID 36 (P): HA 4.730 4.730 4.301 0.429 RESID 36 (P): C 177.890 177.890 177.519 0.371 RESID 36 (P): CA 64.240 64.240 64.783 -0.543 RESID 36 (P): CB 31.680 31.680 32.299 -0.619 RESID 37 (Q): N 115.580 115.580 117.569 -1.989 RESID 37 (Q): HA 4.250 4.250 4.068 0.182 RESID 37 (Q): C 177.740 177.740 177.482 0.258 RESID 37 (Q): CA 57.310 57.310 58.088 -0.778 RESID 37 (Q): CB 27.520 27.520 28.224 -0.704 RESID 37 (Q): H 8.660 8.660 8.519 0.141 RESID 38 (A): N 123.250 123.250 120.087 3.163 RESID 38 (A): HA 4.390 4.390 4.334 0.056 RESID 38 (A): C 177.850 177.850 177.479 0.371 RESID 38 (A): CA 53.500 53.500 53.814 -0.314 RESID 38 (A): CB 19.830 19.830 19.043 0.787 RESID 38 (A): H 8.030 8.030 8.166 -0.136 RESID 39 (V): N 117.330 117.330 110.390 6.940 RESID 39 (V): HA 4.130 4.130 4.440 -0.310 RESID 39 (V): C 172.750 172.750 175.096 -2.346 RESID 39 (V): CA 62.450 62.450 60.435 2.015 RESID 39 (V): CB 32.630 32.630 34.525 -1.895 RESID 39 (V): H 7.660 7.660 7.249 0.411 RESID 40 (K): N 125.270 125.270 122.396 2.874 RESID 40 (K): HA 4.460 4.460 4.182 0.278 RESID 40 (K): C 177.240 177.240 176.745 0.495 RESID 40 (K): CA 57.450 57.450 58.703 -1.253 RESID 40 (K): CB 34.000 34.000 33.409 0.591 RESID 40 (K): H 8.910 8.910 8.698 0.212 RESID 41 (C): N 112.210 112.210 115.246 -3.036 RESID 41 (C): HA 4.560 4.560 4.348 0.212 RESID 41 (C): C 170.900 170.900 172.414 -1.514 RESID 41 (C): CA 57.020 57.020 59.411 -2.391 RESID 41 (C): CB 29.800 29.800 30.073 -0.273 RESID 41 (C): H 7.680 7.680 7.815 -0.135 RESID 42 (A): N 125.620 125.620 128.273 -2.653 RESID 42 (A): HA 5.220 5.220 4.645 0.575 RESID 42 (A): C 175.690 175.690 176.467 -0.777 RESID 42 (A): CA 50.980 50.980 51.502 -0.522 RESID 42 (A): CB 22.000 22.000 19.594 2.406 RESID 42 (A): H 8.700 8.700 8.546 0.154 RESID 43 (E): N 120.730 120.730 123.225 -2.495 RESID 43 (E): HA 4.660 4.660 4.720 -0.060 RESID 43 (E): CA 54.370 54.370 54.307 0.063 RESID 43 (E): CB 34.120 34.120 33.148 0.972 RESID 43 (E): H 8.810 8.810 8.319 0.491 RESID 44 (I): HA 4.040 4.040 4.553 -0.513 RESID 44 (I): C 176.190 176.190 176.240 -0.050 RESID 44 (I): CA 61.990 61.990 60.568 1.422 RESID 44 (I): CB 37.780 37.780 38.540 -0.760 RESID 45 (L): N 129.030 129.030 129.528 -0.498 RESID 45 (L): HA 4.450 4.450 4.185 0.265 RESID 45 (L): C 177.270 177.270 176.695 0.575 RESID 45 (L): CA 56.010 56.010 56.772 -0.762 RESID 45 (L): CB 42.480 42.480 42.914 -0.434 RESID 45 (L): H 9.090 9.090 8.567 0.523 RESID 46 (E): N 116.640 116.640 113.896 2.744 RESID 46 (E): HA 4.610 4.610 4.505 0.105 RESID 46 (E): C 174.840 174.840 175.702 -0.862 RESID 46 (E): CA 55.610 55.610 55.548 0.062 RESID 46 (E): CB 33.570 33.570 33.086 0.484 RESID 46 (E): H 7.700 7.700 7.524 0.176 RESID 47 (G): N 110.230 110.230 110.433 -0.203 RESID 47 (G): C 173.630 173.630 173.798 -0.168 RESID 47 (G): CA 44.680 44.680 45.589 -0.909 RESID 47 (G): H 8.620 8.620 8.714 -0.094 RESID 48 (D): N 115.220 115.220 120.807 -5.587 RESID 48 (D): HA 4.770 4.770 4.355 0.415 RESID 48 (D): C 177.340 177.340 175.986 1.354 RESID 48 (D): CA 52.920 52.920 54.806 -1.886 RESID 48 (D): CB 41.680 41.680 39.304 2.376 RESID 48 (D): H 7.960 7.960 8.442 -0.482 RESID 49 (G): N 110.900 110.900 103.194 7.706 RESID 49 (G): C 174.750 174.750 173.777 0.973 RESID 49 (G): CA 45.310 45.310 45.255 0.055 RESID 49 (G): H 8.750 8.750 8.528 0.222 RESID 50 (G): N 107.020 107.020 107.274 -0.254 RESID 50 (G): CA 43.600 43.600 42.816 0.784 RESID 50 (G): H 8.300 8.300 8.212 0.088 RESID 51 (P): HA 3.960 3.960 4.215 -0.255 RESID 51 (P): C 176.780 176.780 177.726 -0.946 RESID 51 (P): CA 65.000 65.000 63.395 1.605 RESID 51 (P): CB 31.870 31.870 31.619 0.251 RESID 52 (G): N 114.320 114.320 114.240 0.080 RESID 52 (G): C 174.170 174.170 174.244 -0.074 RESID 52 (G): CA 44.680 44.680 45.608 -0.928 RESID 52 (G): H 9.240 9.240 8.673 0.567 RESID 53 (T): N 118.900 118.900 116.052 2.848 RESID 53 (T): HA 4.660 4.660 4.519 0.141 RESID 53 (T): C 173.510 173.510 174.312 -0.802 RESID 53 (T): CA 64.580 64.580 63.233 1.347 RESID 53 (T): CB 70.070 70.070 69.854 0.216 RESID 53 (T): H 7.910 7.910 7.412 0.498 RESID 54 (I): N 124.830 124.830 125.424 -0.594 RESID 54 (I): HA 5.310 5.310 4.451 0.859 RESID 54 (I): C 175.260 175.260 174.937 0.323 RESID 54 (I): CA 59.870 59.870 60.694 -0.824 RESID 54 (I): CB 39.450 39.450 39.669 -0.219 RESID 54 (I): H 8.550 8.550 8.571 -0.021 RESID 55 (K): N 126.970 126.970 125.747 1.223 RESID 55 (K): HA 5.300 5.300 5.190 0.110 RESID 55 (K): C 173.950 173.950 175.390 -1.440 RESID 55 (K): CA 53.830 53.830 54.382 -0.552 RESID 55 (K): CB 36.730 36.730 36.269 0.461 RESID 55 (K): H 9.400 9.400 9.093 0.307 RESID 56 (K): N 124.220 124.220 123.837 0.383 RESID 56 (K): HA 5.280 5.280 4.708 0.572 RESID 56 (K): C 175.230 175.230 174.304 0.926 RESID 56 (K): CA 54.790 54.790 55.882 -1.091 RESID 56 (K): CB 36.060 36.060 35.717 0.343 RESID 56 (K): H 9.360 9.360 9.026 0.334 RESID 57 (I): N 132.380 132.380 127.431 4.949 RESID 57 (I): HA 4.640 4.640 4.447 0.193 RESID 57 (I): C 174.840 174.840 174.649 0.191 RESID 57 (I): CA 60.480 60.480 59.857 0.623 RESID 57 (I): CB 39.270 39.270 41.166 -1.896 RESID 57 (I): H 9.240 9.240 8.954 0.286 RESID 58 (T): N 122.310 122.310 116.200 6.110 RESID 58 (T): HA 5.180 5.180 4.642 0.538 RESID 58 (T): C 174.260 174.260 173.399 0.861 RESID 58 (T): CA 61.720 61.720 60.329 1.391 RESID 58 (T): CB 70.640 70.640 70.734 -0.094 RESID 58 (T): H 8.720 8.720 8.056 0.664 RESID 59 (F): N 124.570 124.570 122.529 2.041 RESID 59 (F): HA 5.020 5.020 4.775 0.245 RESID 59 (F): C 174.510 174.510 175.935 -1.425 RESID 59 (F): CA 56.450 56.450 56.880 -0.430 RESID 59 (F): CB 41.010 41.010 41.824 -0.814 RESID 59 (F): H 8.570 8.570 9.148 -0.578 RESID 60 (G): N 104.600 104.600 110.578 -5.978 RESID 60 (G): C 173.500 173.500 174.344 -0.844 RESID 60 (G): CA 44.830 44.830 45.545 -0.715 RESID 60 (G): H 7.800 7.800 9.000 -1.200 RESID 61 (E): N 119.400 119.400 121.214 -1.814 RESID 61 (E): HA 4.110 4.110 4.130 -0.020 RESID 61 (E): CA 56.800 56.800 58.259 -1.459 RESID 61 (E): CB 30.940 30.940 30.098 0.842 RESID 61 (E): H 8.290 8.290 8.501 -0.211 RESID 62 (G): N 110.940 110.940 106.929 4.011 RESID 62 (G): CA 46.200 46.200 45.127 1.073 RESID 62 (G): H 8.870 8.870 7.895 0.975 RESID 66 (G): C 176.930 176.930 170.949 5.981 RESID 66 (G): CA 45.080 45.080 45.336 -0.256 RESID 67 (Y): N 115.490 115.490 116.174 -0.684 RESID 67 (Y): HA 5.580 5.580 5.433 0.147 RESID 67 (Y): C 175.470 175.470 173.690 1.780 RESID 67 (Y): CA 55.920 55.920 56.494 -0.574 RESID 67 (Y): CB 41.720 41.720 41.991 -0.271 RESID 67 (Y): H 8.110 8.110 8.222 -0.112 RESID 68 (V): N 111.980 111.980 116.834 -4.854 RESID 68 (V): HA 5.020 5.020 4.910 0.110 RESID 68 (V): C 175.480 175.480 174.637 0.843 RESID 68 (V): CA 59.500 59.500 59.520 -0.020 RESID 68 (V): CB 36.460 36.460 35.890 0.570 RESID 68 (V): H 8.840 8.840 8.736 0.104 RESID 69 (K): N 118.430 118.430 123.265 -4.835 RESID 69 (K): HA 5.700 5.700 5.003 0.697 RESID 69 (K): C 175.740 175.740 175.515 0.225 RESID 69 (K): CA 55.370 55.370 54.751 0.619 RESID 69 (K): CB 36.580 36.580 35.752 0.828 RESID 69 (K): H 8.590 8.590 9.117 -0.527 RESID 70 (H): N 122.590 122.590 120.682 1.908 RESID 70 (H): HA 6.190 6.190 5.242 0.948 RESID 70 (H): C 174.590 174.590 173.658 0.932 RESID 70 (H): CA 51.840 51.840 55.901 -4.061 RESID 70 (H): CB 36.010 36.010 33.352 2.659 RESID 70 (H): H 9.160 9.160 8.488 0.672 RESID 71 (K): N 122.760 122.760 121.863 0.897 RESID 71 (K): HA 5.490 5.490 5.446 0.044 RESID 71 (K): C 175.500 175.500 174.678 0.822 RESID 71 (K): CA 54.040 54.040 54.198 -0.158 RESID 71 (K): CB 35.870 35.870 36.746 -0.876 RESID 71 (K): H 9.460 9.460 9.418 0.042 RESID 72 (I): N 127.870 127.870 125.924 1.946 RESID 72 (I): HA 3.880 3.880 4.312 -0.432 RESID 72 (I): C 175.430 175.430 175.913 -0.483 RESID 72 (I): CA 62.400 62.400 60.645 1.755 RESID 72 (I): CB 38.040 38.040 39.482 -1.442 RESID 72 (I): H 9.320 9.320 8.451 0.869 RESID 73 (H): N 127.690 127.690 126.701 0.989 RESID 73 (H): HA 5.120 5.120 4.626 0.494 RESID 73 (H): C 176.240 176.240 175.324 0.916 RESID 73 (H): CA 56.970 56.970 57.861 -0.891 RESID 73 (H): CB 31.940 31.940 31.649 0.291 RESID 73 (H): H 9.080 9.080 8.384 0.696 RESID 74 (S): N 110.900 110.900 112.691 -1.791 RESID 74 (S): HA 4.760 4.760 4.624 0.136 RESID 74 (S): C 172.620 172.620 171.968 0.652 RESID 74 (S): CA 57.880 57.880 57.932 -0.052 RESID 74 (S): CB 66.790 66.790 65.750 1.040 RESID 74 (S): H 8.180 8.180 7.713 0.467 RESID 75 (I): N 123.780 123.780 116.040 7.740 RESID 75 (I): HA 4.680 4.680 4.917 -0.237 RESID 75 (I): C 174.010 174.010 174.488 -0.478 RESID 75 (I): CA 62.140 62.140 59.761 2.379 RESID 75 (I): CB 41.310 41.310 42.127 -0.817 RESID 75 (I): H 8.730 8.730 8.363 0.367 RESID 76 (D): N 127.280 127.280 126.038 1.242 RESID 76 (D): HA 5.080 5.080 5.036 0.044 RESID 76 (D): C 176.680 176.680 175.947 0.733 RESID 76 (D): CA 52.130 52.130 53.279 -1.149 RESID 76 (D): CB 41.550 41.550 41.597 -0.048 RESID 76 (D): H 9.110 9.110 8.992 0.118 RESID 77 (K): N 122.400 122.400 123.370 -0.970 RESID 77 (K): HA 3.980 3.980 3.652 0.328 RESID 77 (K): C 175.980 175.980 177.956 -1.976 RESID 77 (K): CA 57.420 57.420 59.644 -2.224 RESID 77 (K): CB 32.780 32.780 32.439 0.341 RESID 77 (K): H 8.890 8.890 8.647 0.243 RESID 78 (V): N 119.300 119.300 117.957 1.343 RESID 78 (V): HA 3.660 3.660 3.542 0.118 RESID 78 (V): C 176.290 176.290 176.217 0.073 RESID 78 (V): CA 64.420 64.420 64.647 -0.227 RESID 78 (V): CB 32.100 32.100 31.579 0.521 RESID 78 (V): H 8.110 8.110 7.972 0.138 RESID 79 (N): N 114.400 114.400 116.259 -1.859 RESID 79 (N): HA 4.480 4.480 4.680 -0.200 RESID 79 (N): C 173.670 173.670 174.393 -0.723 RESID 79 (N): CA 52.540 52.540 52.870 -0.329 RESID 79 (N): CB 39.090 39.090 37.799 1.291 RESID 79 (N): H 7.700 7.700 8.039 -0.339 RESID 80 (H): N 115.530 115.530 114.927 0.603 RESID 80 (H): C 173.450 173.450 173.410 0.040 RESID 80 (H): CA 56.530 56.530 56.683 -0.153 RESID 80 (H): CB 27.200 27.200 26.740 0.460 RESID 80 (H): H 6.980 6.980 6.920 0.060 RESID 81 (T): N 109.600 109.600 113.683 -4.083 RESID 81 (T): HA 5.730 5.730 4.981 0.749 RESID 81 (T): C 172.980 172.980 172.873 0.107 RESID 81 (T): CA 60.190 60.190 62.112 -1.922 RESID 81 (T): CB 71.740 71.740 71.645 0.095 RESID 81 (T): H 7.990 7.990 7.749 0.241 RESID 82 (Y): N 125.000 125.000 128.496 -3.496 RESID 82 (Y): HA 5.700 5.700 5.067 0.633 RESID 82 (Y): C 173.600 173.600 173.076 0.524 RESID 82 (Y): CA 55.330 55.330 57.093 -1.763 RESID 82 (Y): CB 42.810 42.810 42.603 0.207 RESID 82 (Y): H 9.300 9.300 9.670 -0.370 RESID 83 (S): N 121.820 121.820 122.349 -0.529 RESID 83 (S): HA 5.670 5.670 5.049 0.621 RESID 83 (S): C 173.490 173.490 172.743 0.747 RESID 83 (S): CA 56.420 56.420 56.348 0.072 RESID 83 (S): CB 65.520 65.520 65.160 0.360 RESID 83 (S): H 9.090 9.090 8.005 1.085 RESID 84 (Y): N 122.970 122.970 123.629 -0.659 RESID 84 (Y): HA 5.230 5.230 5.364 -0.134 RESID 84 (Y): C 172.530 172.530 173.187 -0.657 RESID 84 (Y): CA 56.420 56.420 55.901 0.519 RESID 84 (Y): CB 40.950 40.950 41.927 -0.977 RESID 84 (Y): H 8.790 8.790 9.107 -0.317 RESID 85 (S): N 114.200 114.200 113.985 0.215 RESID 85 (S): HA 5.700 5.700 5.218 0.482 RESID 85 (S): C 173.180 173.180 172.624 0.556 RESID 85 (S): CA 57.510 57.510 57.253 0.257 RESID 85 (S): CB 65.940 65.940 67.139 -1.199 RESID 85 (S): H 9.350 9.350 9.563 -0.213 RESID 86 (L): N 128.880 128.880 123.914 4.966 RESID 86 (L): HA 5.230 5.230 4.584 0.646 RESID 86 (L): C 176.230 176.230 176.559 -0.329 RESID 86 (L): CA 55.590 55.590 54.487 1.103 RESID 86 (L): CB 44.150 44.150 43.871 0.279 RESID 86 (L): H 9.900 9.900 8.950 0.950 RESID 87 (I): N 115.900 115.900 126.195 -10.295 RESID 87 (I): HA 4.930 4.930 4.146 0.784 RESID 87 (I): C 176.080 176.080 176.385 -0.305 RESID 87 (I): CA 61.270 61.270 61.263 0.007 RESID 87 (I): CB 39.830 39.830 38.217 1.613 RESID 87 (I): H 8.180 8.180 8.881 -0.701 RESID 88 (E): N 121.920 121.920 118.381 3.539 RESID 88 (E): HA 4.510 4.510 4.518 -0.008 RESID 88 (E): C 174.020 174.020 175.178 -1.158 RESID 88 (E): CA 57.040 57.040 55.121 1.919 RESID 88 (E): CB 34.970 34.970 32.675 2.295 RESID 88 (E): H 7.650 7.650 7.822 -0.172 RESID 89 (G): N 111.650 111.650 108.936 2.714 RESID 89 (G): C 173.800 173.800 174.487 -0.687 RESID 89 (G): CA 44.950 44.950 44.975 -0.025 RESID 89 (G): H 8.830 8.830 8.303 0.527 RESID 90 (D): N 119.650 119.650 126.703 -7.053 RESID 90 (D): HA 4.360 4.360 4.128 0.232 RESID 90 (D): C 176.570 176.570 177.107 -0.537 RESID 90 (D): CA 57.040 57.040 57.646 -0.606 RESID 90 (D): CB 41.280 41.280 40.556 0.724 RESID 90 (D): H 8.430 8.430 8.081 0.349 RESID 91 (A): N 118.530 118.530 119.143 -0.613 RESID 91 (A): HA 4.240 4.240 4.122 0.118 RESID 91 (A): C 177.740 177.740 178.344 -0.604 RESID 91 (A): CA 53.210 53.210 53.934 -0.724 RESID 91 (A): CB 19.310 19.310 18.459 0.851 RESID 91 (A): H 7.810 7.810 8.079 -0.269 RESID 92 (L): N 117.330 117.330 117.988 -0.658 RESID 92 (L): HA 4.460 4.460 4.300 0.160 RESID 92 (L): C 176.210 176.210 176.864 -0.654 RESID 92 (L): CA 54.020 54.020 55.832 -1.812 RESID 92 (L): CB 40.210 40.210 42.443 -2.233 RESID 92 (L): H 7.600 7.600 8.109 -0.509 RESID 93 (S): N 115.780 115.780 112.410 3.370 RESID 93 (S): HA 4.620 4.620 4.101 0.519 RESID 93 (S): C 173.970 173.970 175.392 -1.422 RESID 93 (S): CA 57.730 57.730 59.584 -1.854 RESID 93 (S): CB 64.920 64.920 63.073 1.847 RESID 93 (S): H 7.910 7.910 7.745 0.165 RESID 94 (E): N 119.400 119.400 119.766 -0.366 RESID 94 (E): HA 4.160 4.160 4.196 -0.036 RESID 94 (E): C 176.570 176.570 176.712 -0.142 RESID 94 (E): CA 58.700 58.700 58.293 0.407 RESID 94 (E): CB 29.210 29.210 29.470 -0.260 RESID 94 (E): H 8.850 8.850 8.951 -0.101 RESID 95 (N): N 113.460 113.460 115.146 -1.686 RESID 95 (N): HA 4.800 4.800 4.691 0.109 RESID 95 (N): C 174.070 174.070 175.080 -1.010 RESID 95 (N): CA 54.120 54.120 54.719 -0.599 RESID 95 (N): CB 39.350 39.350 39.225 0.125 RESID 95 (N): H 8.290 8.290 8.234 0.056 RESID 96 (I): N 120.610 120.610 120.092 0.518 RESID 96 (I): HA 4.190 4.190 4.247 -0.057 RESID 96 (I): CA 60.930 60.930 61.096 -0.167 RESID 96 (I): CB 38.870 38.870 38.408 0.462 RESID 96 (I): H 7.770 7.770 7.580 0.190 RESID 97 (E): N 126.670 126.670 127.913 -1.243 RESID 97 (E): HA 4.790 4.790 4.445 0.345 RESID 97 (E): CA 56.200 56.200 55.117 1.083 RESID 97 (E): CB 32.950 32.950 30.459 2.491 RESID 97 (E): H 8.460 8.460 8.778 -0.318 RESID 98 (K): HA 4.710 4.710 4.231 0.479 RESID 98 (K): C 173.650 173.650 176.631 -2.981 RESID 98 (K): CA 55.970 55.970 57.765 -1.795 RESID 98 (K): CB 34.800 34.800 32.996 1.804 RESID 99 (I): N 120.290 120.290 119.936 0.354 RESID 99 (I): HA 4.790 4.790 4.651 0.139 RESID 99 (I): C 174.690 174.690 174.584 0.106 RESID 99 (I): CA 60.300 60.300 59.855 0.445 RESID 99 (I): CB 41.550 41.550 41.353 0.197 RESID 99 (I): H 7.720 7.720 7.953 -0.233 RESID 100 (D): N 126.970 126.970 126.295 0.675 RESID 100 (D): HA 5.100 5.100 4.913 0.187 RESID 100 (D): C 174.490 174.490 174.839 -0.349 RESID 100 (D): CA 52.630 52.630 52.989 -0.359 RESID 100 (D): CB 42.850 42.850 41.898 0.952 RESID 100 (D): H 9.220 9.220 8.358 0.862 RESID 101 (Y): N 120.640 120.640 122.665 -2.025 RESID 101 (Y): HA 5.280 5.280 4.716 0.564 RESID 101 (Y): C 175.740 175.740 174.897 0.843 RESID 101 (Y): CA 56.980 56.980 56.768 0.212 RESID 101 (Y): CB 41.640 41.640 41.291 0.349 RESID 101 (Y): H 9.140 9.140 9.085 0.055 RESID 102 (E): N 122.040 122.040 122.264 -0.224 RESID 102 (E): HA 5.130 5.130 4.736 0.394 RESID 102 (E): C 175.360 175.360 175.473 -0.113 RESID 102 (E): CA 55.870 55.870 55.185 0.685 RESID 102 (E): CB 33.070 33.070 33.659 -0.589 RESID 102 (E): H 8.670 8.670 9.243 -0.573 RESID 103 (T): N 125.840 125.840 120.081 5.759 RESID 103 (T): HA 5.580 5.580 4.946 0.634 RESID 103 (T): C 172.780 172.780 172.988 -0.208 RESID 103 (T): CA 62.150 62.150 61.425 0.725 RESID 103 (T): CB 71.750 71.750 71.392 0.358 RESID 103 (T): H 9.550 9.550 9.275 0.275 RESID 104 (K): N 126.990 126.990 127.838 -0.848 RESID 104 (K): HA 5.240 5.240 4.841 0.399 RESID 104 (K): C 174.300 174.300 173.901 0.399 RESID 104 (K): CA 55.330 55.330 55.338 -0.008 RESID 104 (K): CB 35.940 35.940 35.939 0.001 RESID 104 (K): H 9.430 9.430 8.605 0.825 RESID 105 (L): N 124.700 124.700 127.228 -2.528 RESID 105 (L): HA 5.210 5.210 4.694 0.516 RESID 105 (L): C 175.780 175.780 176.175 -0.395 RESID 105 (L): CA 54.620 54.620 53.599 1.021 RESID 105 (L): CB 41.950 41.950 41.691 0.259 RESID 105 (L): H 8.410 8.410 8.388 0.022 RESID 106 (V): N 123.290 123.290 123.603 -0.313 RESID 106 (V): HA 4.430 4.430 4.358 0.072 RESID 106 (V): C 175.560 175.560 174.630 0.930 RESID 106 (V): CA 60.470 60.470 60.346 0.124 RESID 106 (V): CB 35.020 35.020 35.431 -0.411 RESID 106 (V): H 9.180 9.180 9.243 -0.063 RESID 107 (S): N 121.800 121.800 120.399 1.401 RESID 107 (S): HA 4.660 4.660 4.724 -0.064 RESID 107 (S): C 173.600 173.600 173.449 0.151 RESID 107 (S): CA 59.860 59.860 56.416 3.444 RESID 107 (S): CB 63.250 63.250 64.822 -1.572 RESID 107 (S): H 8.910 8.910 8.364 0.546 RESID 108 (A): N 129.210 129.210 126.095 3.115 RESID 108 (A): HA 4.630 4.630 4.919 -0.289 RESID 108 (A): CA 49.620 49.620 48.928 0.692 RESID 108 (A): CB 18.800 18.800 18.748 0.051 RESID 108 (A): H 8.310 8.310 8.360 -0.050 RESID 109 (P): HA 4.420 4.420 4.286 0.134 RESID 109 (P): CA 63.700 63.700 64.851 -1.151 RESID 109 (P): CB 32.200 32.200 31.506 0.694 RESID 110 (H): HA 4.770 4.770 4.484 0.286 RESID 110 (H): C 175.760 175.760 175.868 -0.108 RESID 110 (H): CA 55.390 55.390 56.630 -1.240 RESID 110 (H): CB 29.410 29.410 30.325 -0.915 RESID 111 (G): N 108.720 108.720 107.849 0.871 RESID 111 (G): C 174.390 174.390 174.161 0.229 RESID 111 (G): CA 45.130 45.130 45.047 0.083 RESID 111 (G): H 7.730 7.730 7.885 -0.155 RESID 112 (G): N 107.670 107.670 108.890 -1.220 RESID 112 (G): C 174.150 174.150 172.905 1.245 RESID 112 (G): CA 44.420 44.420 44.285 0.135 RESID 112 (G): H 7.600 7.600 7.972 -0.372 RESID 113 (T): N 119.830 119.830 116.798 3.032 RESID 113 (T): HA 5.060 5.060 4.844 0.216 RESID 113 (T): C 173.250 173.250 173.476 -0.226 RESID 113 (T): CA 62.990 62.990 62.066 0.924 RESID 113 (T): CB 72.270 72.270 70.949 1.321 RESID 113 (T): H 9.070 9.070 8.084 0.986 RESID 114 (I): N 127.600 127.600 127.269 0.331 RESID 114 (I): HA 4.510 4.510 4.565 -0.055 RESID 114 (I): C 174.370 174.370 174.458 -0.088 RESID 114 (I): CA 61.160 61.160 60.730 0.430 RESID 114 (I): CB 39.970 39.970 39.992 -0.022 RESID 114 (I): H 9.490 9.490 9.252 0.238 RESID 115 (I): N 129.200 129.200 126.677 2.523 RESID 115 (I): HA 4.500 4.500 4.776 -0.276 RESID 115 (I): C 175.000 175.000 174.701 0.299 RESID 115 (I): CA 61.400 61.400 60.319 1.081 RESID 115 (I): CB 38.000 38.000 40.443 -2.443 RESID 115 (I): H 9.220 9.220 9.349 -0.129 RESID 116 (K): N 127.550 127.550 127.739 -0.189 RESID 116 (K): HA 5.170 5.170 5.539 -0.369 RESID 116 (K): C 176.300 176.300 175.746 0.554 RESID 116 (K): CA 55.370 55.370 54.488 0.882 RESID 116 (K): CB 34.580 34.580 35.875 -1.295 RESID 116 (K): H 9.130 9.130 8.505 0.625 RESID 117 (T): N 120.940 120.940 121.064 -0.124 RESID 117 (T): HA 5.730 5.730 5.196 0.534 RESID 117 (T): C 174.620 174.620 173.421 1.199 RESID 117 (T): CA 60.990 60.990 61.323 -0.333 RESID 117 (T): CB 71.750 71.750 71.538 0.212 RESID 117 (T): H 9.020 9.020 8.832 0.188 RESID 118 (T): N 125.750 125.750 122.674 3.076 RESID 118 (T): HA 5.170 5.170 5.636 -0.466 RESID 118 (T): C 173.760 173.760 173.362 0.398 RESID 118 (T): CA 61.800 61.800 60.962 0.839 RESID 118 (T): CB 70.720 70.720 71.265 -0.545 RESID 118 (T): H 9.500 9.500 8.688 0.812 RESID 119 (S): N 122.250 122.250 119.317 2.933 RESID 119 (S): HA 5.270 5.270 5.335 -0.065 RESID 119 (S): C 172.960 172.960 172.741 0.219 RESID 119 (S): CA 55.860 55.860 56.292 -0.432 RESID 119 (S): CB 66.720 66.720 66.186 0.534 RESID 119 (S): H 9.410 9.410 8.688 0.722 RESID 120 (K): N 124.120 124.120 120.953 3.167 RESID 120 (K): HA 5.240 5.240 4.862 0.378 RESID 120 (K): C 174.780 174.780 174.591 0.189 RESID 120 (K): CA 54.830 54.830 54.853 -0.023 RESID 120 (K): CB 36.160 36.160 36.912 -0.752 RESID 120 (K): H 9.150 9.150 8.191 0.959 RESID 121 (Y): N 126.500 126.500 121.535 4.965 RESID 121 (Y): CA 58.000 58.000 57.069 0.931 RESID 121 (Y): CB 40.200 40.200 40.420 -0.221 RESID 121 (Y): H 9.800 9.800 8.431 1.369 RESID 122 (H): C 174.670 174.670 174.676 -0.006 RESID 123 (T): N 125.750 125.750 111.906 13.844 RESID 123 (T): HA 5.400 5.400 4.800 0.600 RESID 123 (T): C 174.460 174.460 174.616 -0.156 RESID 123 (T): CA 60.230 60.230 59.674 0.556 RESID 123 (T): CB 71.260 71.260 72.152 -0.892 RESID 123 (T): H 8.920 8.920 8.268 0.652 RESID 124 (K): N 121.170 121.170 120.282 0.888 RESID 124 (K): HA 4.760 4.760 4.145 0.615 RESID 124 (K): C 176.450 176.450 177.165 -0.715 RESID 124 (K): CA 55.510 55.510 58.724 -3.214 RESID 124 (K): CB 33.900 33.900 32.596 1.304 RESID 124 (K): H 8.590 8.590 8.428 0.162 RESID 125 (G): N 110.070 110.070 106.072 3.998 RESID 125 (G): C 173.620 173.620 173.899 -0.279 RESID 125 (G): CA 45.270 45.270 45.175 0.095 RESID 125 (G): H 8.390 8.390 7.592 0.798 RESID 126 (D): N 120.070 120.070 121.357 -1.287 RESID 126 (D): HA 4.670 4.670 4.746 -0.076 RESID 126 (D): C 175.580 175.580 176.461 -0.881 RESID 126 (D): CA 54.290 54.290 53.689 0.601 RESID 126 (D): CB 40.360 40.360 41.445 -1.085 RESID 126 (D): H 8.440 8.440 8.409 0.031 RESID 127 (V): N 119.620 119.620 118.611 1.009 RESID 127 (V): HA 4.240 4.240 3.960 0.280 RESID 127 (V): C 174.610 174.610 175.334 -0.724 RESID 127 (V): CA 61.230 61.230 63.340 -2.110 RESID 127 (V): CB 34.250 34.250 31.437 2.813 RESID 127 (V): H 7.620 7.620 7.646 -0.026 RESID 128 (E): N 125.030 125.030 124.037 0.993 RESID 128 (E): HA 4.130 4.130 4.645 -0.515 RESID 128 (E): C 175.680 175.680 175.419 0.261 RESID 128 (E): CA 55.540 55.540 54.916 0.624 RESID 128 (E): CB 30.790 30.790 32.139 -1.349 RESID 128 (E): H 8.330 8.330 8.200 0.130 RESID 129 (I): N 124.070 124.070 120.269 3.801 RESID 129 (I): HA 3.960 3.960 4.284 -0.324 RESID 129 (I): C 175.960 175.960 174.525 1.435 RESID 129 (I): CA 59.350 59.350 59.910 -0.560 RESID 129 (I): CB 36.680 36.680 39.996 -3.316 RESID 129 (I): H 7.380 7.380 8.303 -0.923 RESID 130 (K): N 127.800 127.800 123.307 4.493 RESID 130 (K): HA 4.280 4.280 4.569 -0.289 RESID 130 (K): C 177.660 177.660 176.760 0.900 RESID 130 (K): CA 55.850 55.850 55.665 0.185 RESID 130 (K): CB 32.810 32.810 33.362 -0.552 RESID 130 (K): H 8.790 8.790 8.536 0.254 RESID 131 (E): N 125.060 125.060 126.208 -1.148 RESID 131 (E): HA 3.810 3.810 3.772 0.038 RESID 131 (E): C 178.630 178.630 178.167 0.463 RESID 131 (E): CA 59.510 59.510 60.311 -0.801 RESID 131 (E): CB 29.300 29.300 29.593 -0.293 RESID 131 (E): H 8.880 8.880 9.149 -0.269 RESID 132 (E): N 117.220 117.220 117.077 0.143 RESID 132 (E): HA 3.980 3.980 3.966 0.014 RESID 132 (E): C 178.630 178.630 178.854 -0.224 RESID 132 (E): CA 59.610 59.610 59.228 0.382 RESID 132 (E): CB 28.980 28.980 29.133 -0.153 RESID 132 (E): H 9.200 9.200 8.891 0.309 RESID 133 (H): N 119.810 119.810 119.536 0.274 RESID 133 (H): HA 4.470 4.470 4.321 0.149 RESID 133 (H): C 178.430 178.430 177.352 1.078 RESID 133 (H): CA 59.130 59.130 59.224 -0.094 RESID 133 (H): CB 31.320 31.320 29.742 1.578 RESID 133 (H): H 7.500 7.500 7.664 -0.164 RESID 134 (V): N 120.370 120.370 119.839 0.531 RESID 134 (V): HA 3.650 3.650 3.276 0.374 RESID 134 (V): C 179.170 179.170 177.482 1.688 RESID 134 (V): CA 65.180 65.180 66.689 -1.509 RESID 134 (V): CB 31.710 31.710 31.304 0.406 RESID 134 (V): H 7.290 7.290 7.962 -0.672 RESID 135 (K): N 121.310 121.310 120.049 1.261 RESID 135 (K): HA 3.960 3.960 3.792 0.168 RESID 135 (K): C 178.310 178.310 178.145 0.165 RESID 135 (K): CA 59.330 59.330 59.108 0.222 RESID 135 (K): CB 32.180 32.180 31.795 0.385 RESID 135 (K): H 8.310 8.310 8.287 0.023 RESID 136 (A): N 121.150 121.150 120.150 1.000 RESID 136 (A): HA 4.230 4.230 4.086 0.144 RESID 136 (A): C 180.930 180.930 179.679 1.251 RESID 136 (A): CA 55.020 55.020 55.008 0.013 RESID 136 (A): CB 17.750 17.750 18.056 -0.306 RESID 136 (A): H 7.950 7.950 7.464 0.486 RESID 137 (G): N 105.640 105.640 106.532 -0.892 RESID 137 (G): C 177.000 177.000 175.986 1.014 RESID 137 (G): CA 47.160 47.160 46.662 0.498 RESID 137 (G): H 7.930 7.930 7.857 0.073 RESID 138 (K): N 124.210 124.210 122.410 1.800 RESID 138 (K): HA 4.230 4.230 3.990 0.240 RESID 138 (K): C 178.860 178.860 178.749 0.111 RESID 138 (K): CA 59.790 59.790 59.754 0.036 RESID 138 (K): CB 32.670 32.670 32.465 0.205 RESID 138 (K): H 7.960 7.960 8.340 -0.380 RESID 139 (E): N 119.720 119.720 118.778 0.942 RESID 139 (E): HA 4.140 4.140 4.042 0.098 RESID 139 (E): C 179.710 179.710 179.125 0.585 RESID 139 (E): CA 59.180 59.180 59.290 -0.110 RESID 139 (E): CB 29.300 29.300 29.093 0.207 RESID 139 (E): H 8.370 8.370 7.863 0.507 RESID 140 (K): N 120.270 120.270 119.586 0.684 RESID 140 (K): HA 4.110 4.110 3.963 0.147 RESID 140 (K): C 179.210 179.210 179.227 -0.017 RESID 140 (K): CA 59.610 59.610 60.003 -0.393 RESID 140 (K): CB 32.380 32.380 32.213 0.167 RESID 140 (K): H 8.140 8.140 7.716 0.424 RESID 141 (A): N 121.910 121.910 121.249 0.661 RESID 141 (A): HA 4.040 4.040 4.227 -0.187 RESID 141 (A): C 179.530 179.530 179.697 -0.167 RESID 141 (A): CA 55.020 55.020 54.966 0.054 RESID 141 (A): CB 18.380 18.380 18.259 0.121 RESID 141 (A): H 7.730 7.730 7.785 -0.055 RESID 142 (A): N 120.440 120.440 121.093 -0.653 RESID 142 (A): HA 3.880 3.880 4.041 -0.161 RESID 142 (A): C 180.080 180.080 179.257 0.823 RESID 142 (A): CA 54.900 54.900 54.969 -0.070 RESID 142 (A): CB 18.230 18.230 18.179 0.051 RESID 142 (A): H 8.280 8.280 8.367 -0.087 RESID 143 (H): N 118.280 118.280 119.234 -0.954 RESID 143 (H): HA 4.350 4.350 4.239 0.111 RESID 143 (H): C 177.350 177.350 177.657 -0.307 RESID 143 (H): CA 59.430 59.430 59.985 -0.555 RESID 143 (H): CB 30.750 30.750 29.849 0.902 RESID 143 (H): H 8.030 8.030 8.564 -0.534 RESID 144 (L): N 118.820 118.820 119.081 -0.261 RESID 144 (L): HA 3.910 3.910 3.824 0.086 RESID 144 (L): C 179.040 179.040 178.761 0.279 RESID 144 (L): CA 58.080 58.080 57.624 0.456 RESID 144 (L): CB 40.960 40.960 41.666 -0.706 RESID 144 (L): H 7.700 7.700 7.782 -0.082 RESID 145 (F): N 116.920 116.920 119.885 -2.965 RESID 145 (F): HA 4.000 4.000 3.988 0.012 RESID 145 (F): C 177.900 177.900 177.067 0.833 RESID 145 (F): CA 62.150 62.150 61.944 0.207 RESID 145 (F): CB 37.750 37.750 39.026 -1.276 RESID 145 (F): H 8.100 8.100 8.033 0.067 RESID 146 (K): N 119.710 119.710 118.346 1.364 RESID 146 (K): HA 4.130 4.130 3.774 0.356 RESID 146 (K): C 177.750 177.750 178.680 -0.930 RESID 146 (K): CA 58.900 58.900 59.539 -0.639 RESID 146 (K): CB 32.280 32.280 32.055 0.225 RESID 146 (K): H 8.040 8.040 7.991 0.049 RESID 147 (L): N 118.970 118.970 118.662 0.308 RESID 147 (L): HA 4.000 4.000 3.960 0.040 RESID 147 (L): C 180.460 180.460 178.773 1.687 RESID 147 (L): CA 57.470 57.470 57.424 0.046 RESID 147 (L): CB 42.400 42.400 41.343 1.058 RESID 147 (L): H 7.960 7.960 7.206 0.754 RESID 148 (I): N 121.410 121.410 119.555 1.855 RESID 148 (I): HA 3.540 3.540 3.427 0.113 RESID 148 (I): C 177.030 177.030 177.942 -0.912 RESID 148 (I): CA 65.400 65.400 65.224 0.176 RESID 148 (I): CB 37.690 37.690 37.170 0.520 RESID 148 (I): H 8.200 8.200 7.229 0.971 RESID 149 (E): N 120.450 120.450 120.028 0.422 RESID 149 (E): HA 3.680 3.680 3.800 -0.120 RESID 149 (E): C 178.540 178.540 179.183 -0.643 RESID 149 (E): CA 60.320 60.320 59.477 0.843 RESID 149 (E): CB 28.830 28.830 29.400 -0.570 RESID 149 (E): H 8.680 8.680 7.510 1.170 RESID 150 (G): N 104.450 104.450 106.950 -2.500 RESID 150 (G): C 175.670 175.670 175.755 -0.085 RESID 150 (G): CA 47.250 47.250 46.880 0.370 RESID 150 (G): H 8.180 8.180 7.818 0.362 RESID 151 (Y): N 122.120 122.120 123.846 -1.726 RESID 151 (Y): HA 4.380 4.380 4.475 -0.095 RESID 151 (Y): C 179.360 179.360 177.596 1.764 RESID 151 (Y): CA 62.320 62.320 61.532 0.788 RESID 151 (Y): CB 36.390 36.390 38.630 -2.240 RESID 151 (Y): H 7.910 7.910 8.321 -0.411 RESID 152 (L): N 120.020 120.020 117.064 2.956 RESID 152 (L): HA 4.030 4.030 3.951 0.079 RESID 152 (L): C 180.320 180.320 178.942 1.378 RESID 152 (L): CA 57.760 57.760 56.987 0.773 RESID 152 (L): CB 41.000 41.000 41.456 -0.456 RESID 152 (L): H 8.630 8.630 7.830 0.800 RESID 153 (K): N 119.730 119.730 119.576 0.154 RESID 153 (K): HA 3.970 3.970 4.132 -0.162 RESID 153 (K): C 178.150 178.150 177.853 0.297 RESID 153 (K): CA 59.400 59.400 58.440 0.960 RESID 153 (K): CB 32.350 32.350 32.760 -0.410 RESID 153 (K): H 8.260 8.260 7.578 0.682 RESID 154 (D): N 117.020 117.020 116.644 0.376 RESID 154 (D): HA 4.000 4.000 4.639 -0.639 RESID 154 (D): C 175.660 175.660 176.025 -0.365 RESID 154 (D): CA 55.030 55.030 53.359 1.671 RESID 154 (D): H 7.560 7.560 8.118 -0.558 RESID 155 (H): N 117.160 117.160 119.925 -2.765 RESID 155 (H): HA 4.900 4.900 4.118 0.782 RESID 155 (H): CA 54.150 54.150 53.727 0.423 RESID 155 (H): CB 27.990 27.990 28.445 -0.455 RESID 155 (H): H 7.430 7.430 7.564 -0.134 N HA C CA CB H RESID 4 (Y): -5.043 0.063 -0.268 0.947 0.943 0.055 RESID 5 (T): 0.868 0.390 -0.194 0.307 0.463 -0.046 RESID 6 (Y): -0.139 0.527 0.113 0.359 0.912 0.760 RESID 7 (E): -1.311 0.396 0.078 0.171 0.505 0.049 RESID 8 (N): -3.910 0.037 ----- 0.267 1.716 -0.067 RESID 9 (E): -3.486 0.757 -0.424 -0.393 1.200 -0.405 RESID 10 (F): -1.257 0.270 0.719 -2.163 -1.476 0.418 RESID 11 (T): -3.627 0.226 -0.026 0.380 0.449 1.106 RESID 12 (S): -3.475 ----- 0.803 -1.244 -0.944 -0.114 RESID 13 (D): 4.604 0.088 -1.681 1.095 -0.742 -0.098 RESID 14 (I): 7.144 0.478 ----- -3.908 0.021 0.268 RESID 15 (P): ----- -0.074 -0.541 0.844 0.685 ----- RESID 16 (A): 0.795 0.005 ----- 0.015 0.217 0.062 RESID 17 (P): ----- -0.506 0.579 0.503 -0.439 ----- RESID 18 (K): -1.934 -0.038 ----- -0.337 0.320 -0.780 RESID 19 (L): -1.623 -0.333 0.324 -0.008 -0.201 -0.253 RESID 20 (F): -1.795 -0.365 0.583 0.847 0.119 0.497 RESID 21 (K): 0.017 -0.224 -2.229 0.238 0.642 -0.530 RESID 22 (A): -2.823 0.398 -2.479 1.353 1.194 -0.036 RESID 23 (F): -7.216 0.054 -0.609 -1.732 0.667 0.204 RESID 24 (V): -1.779 -0.057 0.496 0.602 -1.311 0.048 RESID 25 (L): -6.157 -0.129 ----- 0.080 -1.208 -0.614 RESID 26 (D): -0.357 0.681 0.694 -1.436 3.057 0.212 RESID 27 (A): 0.515 0.039 0.181 1.220 1.010 -1.154 RESID 28 (D): -2.751 -0.245 -0.864 -1.425 -0.677 0.055 RESID 29 (N): -2.159 0.127 -0.615 -1.243 1.056 -0.316 RESID 30 (L): -1.423 0.321 ----- -0.166 1.184 -0.219 RESID 31 (I): -2.937 0.090 ----- -0.514 -1.306 0.818 RESID 32 (P): ----- 0.311 -0.168 1.002 0.270 ----- RESID 33 (K): -6.350 0.100 -0.327 0.030 0.803 -0.852 RESID 34 (I): -4.446 0.395 -0.485 -1.791 0.935 0.048 RESID 35 (A): 3.080 0.099 ----- 1.021 0.005 1.426 RESID 36 (P): ----- 0.429 0.371 -0.543 -0.619 ----- RESID 37 (Q): -1.989 0.182 0.258 -0.778 -0.704 0.141 RESID 38 (A): 3.163 0.056 0.371 -0.314 0.787 -0.136 RESID 39 (V): 6.940 -0.310 -2.346 2.015 -1.895 0.411 RESID 40 (K): 2.874 0.278 0.495 -1.253 0.591 0.212 RESID 41 (C): -3.036 0.212 -1.514 -2.391 -0.273 -0.135 RESID 42 (A): -2.653 0.575 -0.777 -0.522 2.406 0.154 RESID 43 (E): -2.495 -0.060 ----- 0.063 0.972 0.491 RESID 44 (I): ----- -0.513 -0.050 1.422 -0.760 ----- RESID 45 (L): -0.498 0.265 0.575 -0.762 -0.434 0.523 RESID 46 (E): 2.744 0.105 -0.862 0.062 0.484 0.176 RESID 47 (G): -0.203 ----- -0.168 -0.909 ----- -0.094 RESID 48 (D): -5.587 0.415 1.354 -1.886 2.376 -0.482 RESID 49 (G): 7.706 ----- 0.973 0.055 ----- 0.222 RESID 50 (G): -0.254 ----- ----- 0.784 ----- 0.088 RESID 51 (P): ----- -0.255 -0.946 1.605 0.251 ----- RESID 52 (G): 0.080 ----- -0.074 -0.928 ----- 0.567 RESID 53 (T): 2.848 0.141 -0.802 1.347 0.216 0.498 RESID 54 (I): -0.594 0.859 0.323 -0.824 -0.219 -0.021 RESID 55 (K): 1.223 0.110 -1.440 -0.552 0.461 0.307 RESID 56 (K): 0.383 0.572 0.926 -1.091 0.343 0.334 RESID 57 (I): 4.949 0.193 0.191 0.623 -1.896 0.286 RESID 58 (T): 6.110 0.538 0.861 1.391 -0.094 0.664 RESID 59 (F): 2.041 0.245 -1.425 -0.430 -0.814 -0.578 RESID 60 (G): -5.978 ----- -0.844 -0.715 ----- -1.200 RESID 61 (E): -1.814 -0.020 ----- -1.459 0.842 -0.211 RESID 62 (G): 4.011 ----- ----- 1.073 ----- 0.975 RESID 66 (G): ----- ----- 5.981 -0.256 ----- ----- RESID 67 (Y): -0.684 0.147 1.780 -0.574 -0.271 -0.112 RESID 68 (V): -4.854 0.110 0.843 -0.020 0.570 0.104 RESID 69 (K): -4.835 0.697 0.225 0.619 0.828 -0.527 RESID 70 (H): 1.908 0.948 0.932 -4.061 2.659 0.672 RESID 71 (K): 0.897 0.044 0.822 -0.158 -0.876 0.042 RESID 72 (I): 1.946 -0.432 -0.483 1.755 -1.442 0.869 RESID 73 (H): 0.989 0.494 0.916 -0.891 0.291 0.696 RESID 74 (S): -1.791 0.136 0.652 -0.052 1.040 0.467 RESID 75 (I): 7.740 -0.237 -0.478 2.379 -0.817 0.367 RESID 76 (D): 1.242 0.044 0.733 -1.149 -0.048 0.118 RESID 77 (K): -0.970 0.328 -1.976 -2.224 0.341 0.243 RESID 78 (V): 1.343 0.118 0.073 -0.227 0.521 0.138 RESID 79 (N): -1.859 -0.200 -0.723 -0.329 1.291 -0.339 RESID 80 (H): 0.603 ----- 0.040 -0.153 0.460 0.060 RESID 81 (T): -4.083 0.749 0.107 -1.922 0.095 0.241 RESID 82 (Y): -3.496 0.633 0.524 -1.763 0.207 -0.370 RESID 83 (S): -0.529 0.621 0.747 0.072 0.360 1.085 RESID 84 (Y): -0.659 -0.134 -0.657 0.519 -0.977 -0.317 RESID 85 (S): 0.215 0.482 0.556 0.257 -1.199 -0.213 RESID 86 (L): 4.966 0.646 -0.329 1.103 0.279 0.950 RESID 87 (I): -10.295 0.784 -0.305 0.007 1.613 -0.701 RESID 88 (E): 3.539 -0.008 -1.158 1.919 2.295 -0.172 RESID 89 (G): 2.714 ----- -0.687 -0.025 ----- 0.527 RESID 90 (D): -7.053 0.232 -0.537 -0.606 0.724 0.349 RESID 91 (A): -0.613 0.118 -0.604 -0.724 0.851 -0.269 RESID 92 (L): -0.658 0.160 -0.654 -1.812 -2.233 -0.509 RESID 93 (S): 3.370 0.519 -1.422 -1.854 1.847 0.165 RESID 94 (E): -0.366 -0.036 -0.142 0.407 -0.260 -0.101 RESID 95 (N): -1.686 0.109 -1.010 -0.599 0.125 0.056 RESID 96 (I): 0.518 -0.057 ----- -0.167 0.462 0.190 RESID 97 (E): -1.243 0.345 ----- 1.083 2.491 -0.318 RESID 98 (K): ----- 0.479 -2.981 -1.795 1.804 ----- RESID 99 (I): 0.354 0.139 0.106 0.445 0.197 -0.233 RESID 100 (D): 0.675 0.187 -0.349 -0.359 0.952 0.862 RESID 101 (Y): -2.025 0.564 0.843 0.212 0.349 0.055 RESID 102 (E): -0.224 0.394 -0.113 0.685 -0.589 -0.573 RESID 103 (T): 5.759 0.634 -0.208 0.725 0.358 0.275 RESID 104 (K): -0.848 0.399 0.399 -0.008 0.001 0.825 RESID 105 (L): -2.528 0.516 -0.395 1.021 0.259 0.022 RESID 106 (V): -0.313 0.072 0.930 0.124 -0.411 -0.063 RESID 107 (S): 1.401 -0.064 0.151 3.444 -1.572 0.546 RESID 108 (A): 3.115 -0.289 ----- 0.692 0.051 -0.050 RESID 109 (P): ----- 0.134 ----- -1.151 0.694 ----- RESID 110 (H): ----- 0.286 -0.108 -1.240 -0.915 ----- RESID 111 (G): 0.871 ----- 0.229 0.083 ----- -0.155 RESID 112 (G): -1.220 ----- 1.245 0.135 ----- -0.372 RESID 113 (T): 3.032 0.216 -0.226 0.924 1.321 0.986 RESID 114 (I): 0.331 -0.055 -0.088 0.430 -0.022 0.238 RESID 115 (I): 2.523 -0.276 0.299 1.081 -2.443 -0.129 RESID 116 (K): -0.189 -0.369 0.554 0.882 -1.295 0.625 RESID 117 (T): -0.124 0.534 1.199 -0.333 0.212 0.188 RESID 118 (T): 3.076 -0.466 0.398 0.839 -0.545 0.812 RESID 119 (S): 2.933 -0.065 0.219 -0.432 0.534 0.722 RESID 120 (K): 3.167 0.378 0.189 -0.023 -0.752 0.959 RESID 121 (Y): 4.965 ----- ----- 0.931 -0.221 1.369 RESID 122 (H): ----- ----- -0.006 ----- ----- ----- RESID 123 (T): 13.844 0.600 -0.156 0.556 -0.892 0.652 RESID 124 (K): 0.888 0.615 -0.715 -3.214 1.304 0.162 RESID 125 (G): 3.998 ----- -0.279 0.095 ----- 0.798 RESID 126 (D): -1.287 -0.076 -0.881 0.601 -1.085 0.031 RESID 127 (V): 1.009 0.280 -0.724 -2.110 2.813 -0.026 RESID 128 (E): 0.993 -0.515 0.261 0.624 -1.349 0.130 RESID 129 (I): 3.801 -0.324 1.435 -0.560 -3.316 -0.923 RESID 130 (K): 4.493 -0.289 0.900 0.185 -0.552 0.254 RESID 131 (E): -1.148 0.038 0.463 -0.801 -0.293 -0.269 RESID 132 (E): 0.143 0.014 -0.224 0.382 -0.153 0.309 RESID 133 (H): 0.274 0.149 1.078 -0.094 1.578 -0.164 RESID 134 (V): 0.531 0.374 1.688 -1.509 0.406 -0.672 RESID 135 (K): 1.261 0.168 0.165 0.222 0.385 0.023 RESID 136 (A): 1.000 0.144 1.251 0.013 -0.306 0.486 RESID 137 (G): -0.892 ----- 1.014 0.498 ----- 0.073 RESID 138 (K): 1.800 0.240 0.111 0.036 0.205 -0.380 RESID 139 (E): 0.942 0.098 0.585 -0.110 0.207 0.507 RESID 140 (K): 0.684 0.147 -0.017 -0.393 0.167 0.424 RESID 141 (A): 0.661 -0.187 -0.167 0.054 0.121 -0.055 RESID 142 (A): -0.653 -0.161 0.823 -0.070 0.051 -0.087 RESID 143 (H): -0.954 0.111 -0.307 -0.555 0.902 -0.534 RESID 144 (L): -0.261 0.086 0.279 0.456 -0.706 -0.082 RESID 145 (F): -2.965 0.012 0.833 0.207 -1.276 0.067 RESID 146 (K): 1.364 0.356 -0.930 -0.639 0.225 0.049 RESID 147 (L): 0.308 0.040 1.687 0.046 1.058 0.754 RESID 148 (I): 1.855 0.113 -0.912 0.176 0.520 0.971 RESID 149 (E): 0.422 -0.120 -0.643 0.843 -0.570 1.170 RESID 150 (G): -2.500 ----- -0.085 0.370 ----- 0.362 RESID 151 (Y): -1.726 -0.095 1.764 0.788 -2.240 -0.411 RESID 152 (L): 2.956 0.079 1.378 0.773 -0.456 0.800 RESID 153 (K): 0.154 -0.162 0.297 0.960 -0.410 0.682 RESID 154 (D): 0.376 -0.639 -0.365 1.671 ----- -0.558 RESID 155 (H): -2.765 0.782 ----- 0.423 -0.455 -0.134 DATA CS_STAT_INFO N RMS: 3.267 ppm Count: 139 Average Difference: -0.067 +/- 3.278 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 159 Average Difference: -0.156 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 131 Average Difference: -0.036 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 149 Average Difference: 0.084 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 135 Average Difference: -0.134 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 139 Average Difference: -0.131 +/- 0.499 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 120.976 -1.066 RESID 3 (V): HA 4.920 4.920 4.500 0.420 RESID 3 (V): CA 61.020 61.020 61.917 -0.897 RESID 3 (V): CB 34.130 34.130 33.737 0.393 RESID 3 (V): H 7.630 7.630 8.099 -0.469 RESID 4 (Y): N 119.930 119.930 126.349 -6.419 RESID 4 (Y): HA 4.670 4.670 4.823 -0.153 RESID 4 (Y): C 174.670 174.670 174.846 -0.176 RESID 4 (Y): CA 57.470 57.470 57.134 0.336 RESID 4 (Y): CB 41.270 41.270 40.720 0.550 RESID 4 (Y): H 8.660 8.660 8.549 0.111 RESID 5 (T): N 119.930 119.930 121.873 -1.943 RESID 5 (T): HA 5.290 5.290 4.665 0.625 RESID 5 (T): C 173.180 173.180 172.933 0.247 RESID 5 (T): CA 61.780 61.780 61.376 0.404 RESID 5 (T): CB 70.360 70.360 69.651 0.709 RESID 5 (T): H 8.230 8.230 7.444 0.786 RESID 6 (Y): N 125.060 125.060 126.043 -0.983 RESID 6 (Y): HA 5.290 5.290 4.844 0.446 RESID 6 (Y): C 174.380 174.380 173.150 1.230 RESID 6 (Y): CA 57.110 57.110 56.852 0.258 RESID 6 (Y): CB 41.850 41.850 42.752 -0.902 RESID 6 (Y): H 9.210 9.210 8.509 0.701 RESID 7 (E): N 122.360 122.360 127.024 -4.664 RESID 7 (E): HA 5.360 5.360 4.626 0.734 RESID 7 (E): C 175.390 175.390 174.300 1.090 RESID 7 (E): CA 54.980 54.980 54.485 0.495 RESID 7 (E): CB 33.050 33.050 32.273 0.777 RESID 7 (E): H 8.830 8.830 7.900 0.930 RESID 8 (N): N 119.960 119.960 124.312 -4.352 RESID 8 (N): HA 5.100 5.100 5.077 0.023 RESID 8 (N): CA 52.620 52.620 52.046 0.574 RESID 8 (N): CB 43.210 43.210 41.877 1.333 RESID 8 (N): H 8.800 8.800 9.164 -0.364 RESID 9 (E): N 121.420 121.420 125.804 -4.384 RESID 9 (E): HA 5.600 5.600 4.696 0.904 RESID 9 (E): C 174.590 174.590 175.044 -0.454 RESID 9 (E): CA 54.770 54.770 55.732 -0.962 RESID 9 (E): CB 33.750 33.750 30.305 3.445 RESID 9 (E): H 8.330 8.330 8.814 -0.484 RESID 10 (F): N 121.240 121.240 126.766 -5.526 RESID 10 (F): HA 5.020 5.020 4.841 0.179 RESID 10 (F): C 173.880 173.880 173.883 -0.003 RESID 10 (F): CA 55.550 55.550 56.896 -1.346 RESID 10 (F): CB 41.470 41.470 42.625 -1.155 RESID 10 (F): H 8.760 8.760 9.310 -0.550 RESID 11 (T): N 113.110 113.110 118.227 -5.117 RESID 11 (T): HA 5.170 5.170 4.916 0.254 RESID 11 (T): C 173.530 173.530 173.715 -0.185 RESID 11 (T): CA 60.940 60.940 60.502 0.438 RESID 11 (T): CB 71.260 71.260 70.558 0.702 RESID 11 (T): H 8.470 8.470 7.721 0.749 RESID 12 (S): N 115.490 115.490 117.655 -2.165 RESID 12 (S): C 173.530 173.530 172.626 0.904 RESID 12 (S): CA 56.460 56.460 56.827 -0.367 RESID 12 (S): CB 66.320 66.320 66.567 -0.247 RESID 12 (S): H 8.870 8.870 8.903 -0.033 RESID 13 (D): N 126.650 126.650 121.325 5.325 RESID 13 (D): HA 4.740 4.740 4.689 0.051 RESID 13 (D): C 174.520 174.520 176.178 -1.658 RESID 13 (D): CA 55.030 55.030 54.219 0.811 RESID 13 (D): CB 41.000 41.000 41.652 -0.652 RESID 13 (D): H 9.060 9.060 8.547 0.513 RESID 14 (I): N 123.580 123.580 115.729 7.851 RESID 14 (I): HA 4.350 4.350 3.962 0.388 RESID 14 (I): CA 57.390 57.390 60.943 -3.553 RESID 14 (I): CB 37.340 37.340 36.584 0.756 RESID 14 (I): H 8.470 8.470 8.290 0.180 RESID 15 (P): HA 4.440 4.440 4.629 -0.189 RESID 15 (P): C 177.130 177.130 177.945 -0.815 RESID 15 (P): CA 63.070 63.070 62.492 0.578 RESID 15 (P): CB 33.450 33.450 32.617 0.833 RESID 16 (A): N 126.780 126.780 126.633 0.147 RESID 16 (A): HA 4.000 4.000 3.983 0.017 RESID 16 (A): CA 57.100 57.100 57.358 -0.258 RESID 16 (A): CB 16.300 16.300 16.223 0.077 RESID 16 (A): H 8.570 8.570 8.369 0.201 RESID 17 (P): HA 3.900 3.900 4.373 -0.473 RESID 17 (P): C 179.610 179.610 179.183 0.427 RESID 17 (P): CA 66.010 66.010 65.476 0.534 RESID 17 (P): CB 30.900 30.900 31.340 -0.440 RESID 18 (K): N 116.630 116.630 118.909 -2.279 RESID 18 (K): HA 4.140 4.140 4.189 -0.049 RESID 18 (K): CA 59.270 59.270 59.501 -0.230 RESID 18 (K): CB 32.320 32.320 31.900 0.420 RESID 18 (K): H 6.710 6.710 8.007 -1.297 RESID 19 (L): N 118.930 118.930 120.338 -1.408 RESID 19 (L): HA 3.840 3.840 4.247 -0.407 RESID 19 (L): C 178.380 178.380 178.060 0.320 RESID 19 (L): CA 57.430 57.430 57.022 0.408 RESID 19 (L): CB 42.090 42.090 42.094 -0.004 RESID 19 (L): H 7.950 7.950 8.421 -0.471 RESID 20 (F): N 118.660 118.660 120.613 -1.953 RESID 20 (F): HA 3.850 3.850 4.188 -0.338 RESID 20 (F): C 177.680 177.680 177.010 0.670 RESID 20 (F): CA 62.880 62.880 61.970 0.910 RESID 20 (F): CB 39.420 39.420 39.198 0.222 RESID 20 (F): H 9.040 9.040 8.532 0.508 RESID 21 (K): N 118.430 118.430 118.947 -0.517 RESID 21 (K): HA 3.770 3.770 4.023 -0.253 RESID 21 (K): C 176.400 176.400 178.749 -2.349 RESID 21 (K): CA 60.160 60.160 59.694 0.466 RESID 21 (K): CB 33.000 33.000 32.413 0.587 RESID 21 (K): H 7.630 7.630 8.028 -0.398 RESID 22 (A): N 118.710 118.710 121.406 -2.696 RESID 22 (A): HA 4.770 4.770 4.166 0.604 RESID 22 (A): C 175.450 175.450 178.882 -3.432 RESID 22 (A): CA 55.540 55.540 54.558 0.982 RESID 22 (A): CB 20.200 20.200 18.535 1.665 RESID 22 (A): H 7.390 7.390 7.441 -0.051 RESID 23 (F): N 109.720 109.720 116.319 -6.599 RESID 23 (F): HA 4.240 4.240 4.203 0.037 RESID 23 (F): C 174.130 174.130 174.979 -0.849 RESID 23 (F): CA 58.320 58.320 60.090 -1.770 RESID 23 (F): CB 40.440 40.440 40.050 0.390 RESID 23 (F): H 8.400 8.400 8.064 0.336 RESID 24 (V): N 113.250 113.250 115.751 -2.501 RESID 24 (V): HA 3.320 3.320 3.463 -0.143 RESID 24 (V): C 177.660 177.660 177.648 0.012 RESID 24 (V): CA 63.500 63.500 63.248 0.252 RESID 24 (V): CB 30.880 30.880 32.209 -1.329 RESID 24 (V): H 7.220 7.220 7.188 0.032 RESID 25 (L): N 116.250 116.250 121.148 -4.898 RESID 25 (L): HA 3.890 3.890 3.974 -0.084 RESID 25 (L): CA 57.910 57.910 57.859 0.051 RESID 25 (L): CB 41.000 41.000 41.611 -0.611 RESID 25 (L): H 7.180 7.180 8.084 -0.904 RESID 26 (D): N 117.160 117.160 115.292 1.868 RESID 26 (D): HA 5.300 5.300 4.672 0.628 RESID 26 (D): C 177.300 177.300 176.163 1.137 RESID 26 (D): CA 53.170 53.170 53.406 -0.236 RESID 26 (D): CB 42.920 42.920 39.792 3.128 RESID 26 (D): H 8.070 8.070 7.543 0.527 RESID 27 (A): N 123.040 123.040 122.573 0.467 RESID 27 (A): HA 3.760 3.760 3.603 0.157 RESID 27 (A): C 178.900 178.900 178.451 0.449 RESID 27 (A): CA 56.040 56.040 55.283 0.757 RESID 27 (A): CB 19.430 19.430 18.419 1.011 RESID 27 (A): H 6.360 6.360 7.265 -0.905 RESID 28 (D): N 115.060 115.060 117.104 -2.044 RESID 28 (D): HA 3.980 3.980 4.249 -0.269 RESID 28 (D): C 175.850 175.850 176.680 -0.830 RESID 28 (D): CA 55.540 55.540 56.194 -0.654 RESID 28 (D): CB 39.640 39.640 40.733 -1.093 RESID 28 (D): H 8.290 8.290 8.595 -0.305 RESID 29 (N): N 113.110 113.110 115.963 -2.853 RESID 29 (N): HA 4.730 4.730 4.581 0.149 RESID 29 (N): C 176.430 176.430 176.882 -0.452 RESID 29 (N): CA 53.610 53.610 54.796 -1.186 RESID 29 (N): CB 40.260 40.260 39.063 1.197 RESID 29 (N): H 7.360 7.360 7.846 -0.486 RESID 30 (L): N 120.630 120.630 122.338 -1.708 RESID 30 (L): HA 4.020 4.020 3.906 0.114 RESID 30 (L): CA 57.800 57.800 57.683 0.117 RESID 30 (L): CB 42.780 42.780 41.518 1.262 RESID 30 (L): H 8.320 8.320 8.407 -0.087 RESID 31 (I): N 116.170 116.170 119.401 -3.231 RESID 31 (I): HA 3.650 3.650 3.588 0.062 RESID 31 (I): CA 66.800 66.800 67.516 -0.716 RESID 31 (I): CB 33.910 33.910 35.330 -1.419 RESID 31 (I): H 8.140 8.140 7.471 0.669 RESID 32 (P): HA 4.520 4.520 4.228 0.292 RESID 32 (P): C 177.680 177.680 177.513 0.167 RESID 32 (P): CA 65.520 65.520 64.412 1.108 RESID 32 (P): CB 31.520 31.520 31.233 0.287 RESID 33 (K): N 112.410 112.410 118.032 -5.622 RESID 33 (K): HA 4.150 4.150 4.006 0.144 RESID 33 (K): C 178.220 178.220 178.733 -0.513 RESID 33 (K): CA 58.290 58.290 58.103 0.187 RESID 33 (K): CB 32.910 32.910 32.089 0.821 RESID 33 (K): H 6.880 6.880 7.479 -0.600 RESID 34 (I): N 112.260 112.260 117.533 -5.273 RESID 34 (I): HA 4.320 4.320 3.924 0.396 RESID 34 (I): C 175.920 175.920 176.782 -0.862 RESID 34 (I): CA 61.820 61.820 63.936 -2.116 RESID 34 (I): CB 39.350 39.350 38.560 0.790 RESID 34 (I): H 7.560 7.560 7.477 0.083 RESID 35 (A): N 124.420 124.420 120.049 4.371 RESID 35 (A): HA 4.970 4.970 4.795 0.175 RESID 35 (A): CA 50.360 50.360 50.118 0.242 RESID 35 (A): CB 19.260 19.260 19.093 0.167 RESID 35 (A): H 8.820 8.820 7.392 1.428 RESID 36 (P): HA 4.730 4.730 4.249 0.481 RESID 36 (P): C 177.890 177.890 177.314 0.576 RESID 36 (P): CA 64.240 64.240 64.629 -0.389 RESID 36 (P): CB 31.680 31.680 32.148 -0.468 RESID 37 (Q): N 115.580 115.580 115.833 -0.253 RESID 37 (Q): HA 4.250 4.250 4.114 0.136 RESID 37 (Q): C 177.740 177.740 176.347 1.393 RESID 37 (Q): CA 57.310 57.310 57.680 -0.370 RESID 37 (Q): CB 27.520 27.520 27.473 0.047 RESID 37 (Q): H 8.660 8.660 8.486 0.174 RESID 38 (A): N 123.250 123.250 120.377 2.873 RESID 38 (A): HA 4.390 4.390 4.509 -0.119 RESID 38 (A): C 177.850 177.850 177.004 0.846 RESID 38 (A): CA 53.500 53.500 52.842 0.658 RESID 38 (A): CB 19.830 19.830 20.075 -0.245 RESID 38 (A): H 8.030 8.030 7.376 0.654 RESID 39 (V): N 117.330 117.330 115.619 1.711 RESID 39 (V): HA 4.130 4.130 4.165 -0.035 RESID 39 (V): C 172.750 172.750 175.459 -2.709 RESID 39 (V): CA 62.450 62.450 61.389 1.061 RESID 39 (V): CB 32.630 32.630 32.723 -0.093 RESID 39 (V): H 7.660 7.660 7.292 0.368 RESID 40 (K): N 125.270 125.270 126.242 -0.972 RESID 40 (K): HA 4.460 4.460 4.131 0.329 RESID 40 (K): C 177.240 177.240 176.507 0.733 RESID 40 (K): CA 57.450 57.450 58.809 -1.359 RESID 40 (K): CB 34.000 34.000 33.306 0.694 RESID 40 (K): H 8.910 8.910 8.804 0.106 RESID 41 (C): N 112.210 112.210 115.415 -3.205 RESID 41 (C): HA 4.560 4.560 4.361 0.199 RESID 41 (C): C 170.900 170.900 172.491 -1.591 RESID 41 (C): CA 57.020 57.020 59.297 -2.277 RESID 41 (C): CB 29.800 29.800 29.736 0.064 RESID 41 (C): H 7.680 7.680 7.800 -0.120 RESID 42 (A): N 125.620 125.620 129.181 -3.561 RESID 42 (A): HA 5.220 5.220 4.832 0.388 RESID 42 (A): C 175.690 175.690 176.259 -0.569 RESID 42 (A): CA 50.980 50.980 50.944 0.036 RESID 42 (A): CB 22.000 22.000 19.732 2.268 RESID 42 (A): H 8.700 8.700 8.448 0.252 RESID 43 (E): N 120.730 120.730 123.621 -2.891 RESID 43 (E): HA 4.660 4.660 4.712 -0.052 RESID 43 (E): CA 54.370 54.370 54.870 -0.500 RESID 43 (E): CB 34.120 34.120 33.747 0.373 RESID 43 (E): H 8.810 8.810 8.173 0.637 RESID 44 (I): HA 4.040 4.040 4.547 -0.507 RESID 44 (I): C 176.190 176.190 176.239 -0.049 RESID 44 (I): CA 61.990 61.990 60.706 1.284 RESID 44 (I): CB 37.780 37.780 38.315 -0.535 RESID 45 (L): N 129.030 129.030 128.647 0.383 RESID 45 (L): HA 4.450 4.450 4.175 0.275 RESID 45 (L): C 177.270 177.270 177.341 -0.071 RESID 45 (L): CA 56.010 56.010 57.359 -1.349 RESID 45 (L): CB 42.480 42.480 42.528 -0.048 RESID 45 (L): H 9.090 9.090 8.813 0.277 RESID 46 (E): N 116.640 116.640 113.787 2.853 RESID 46 (E): HA 4.610 4.610 4.472 0.138 RESID 46 (E): C 174.840 174.840 175.639 -0.799 RESID 46 (E): CA 55.610 55.610 55.637 -0.027 RESID 46 (E): CB 33.570 33.570 33.034 0.536 RESID 46 (E): H 7.700 7.700 7.513 0.187 RESID 47 (G): N 110.230 110.230 110.211 0.019 RESID 47 (G): C 173.630 173.630 173.854 -0.224 RESID 47 (G): CA 44.680 44.680 45.766 -1.086 RESID 47 (G): H 8.620 8.620 8.775 -0.155 RESID 48 (D): N 115.220 115.220 120.482 -5.262 RESID 48 (D): HA 4.770 4.770 4.329 0.441 RESID 48 (D): C 177.340 177.340 175.884 1.456 RESID 48 (D): CA 52.920 52.920 54.822 -1.902 RESID 48 (D): CB 41.680 41.680 39.446 2.234 RESID 48 (D): H 7.960 7.960 8.431 -0.471 RESID 49 (G): N 110.900 110.900 103.353 7.547 RESID 49 (G): C 174.750 174.750 173.870 0.880 RESID 49 (G): CA 45.310 45.310 45.187 0.123 RESID 49 (G): H 8.750 8.750 8.500 0.250 RESID 50 (G): N 107.020 107.020 107.277 -0.257 RESID 50 (G): CA 43.600 43.600 43.058 0.542 RESID 50 (G): H 8.300 8.300 8.168 0.132 RESID 51 (P): HA 3.960 3.960 4.328 -0.368 RESID 51 (P): C 176.780 176.780 176.814 -0.034 RESID 51 (P): CA 65.000 65.000 63.267 1.732 RESID 51 (P): CB 31.870 31.870 31.824 0.046 RESID 52 (G): N 114.320 114.320 114.287 0.033 RESID 52 (G): C 174.170 174.170 174.316 -0.146 RESID 52 (G): CA 44.680 44.680 45.534 -0.854 RESID 52 (G): H 9.240 9.240 8.839 0.401 RESID 53 (T): N 118.900 118.900 115.936 2.964 RESID 53 (T): HA 4.660 4.660 4.683 -0.023 RESID 53 (T): C 173.510 173.510 173.714 -0.204 RESID 53 (T): CA 64.580 64.580 63.259 1.321 RESID 53 (T): CB 70.070 70.070 70.301 -0.231 RESID 53 (T): H 7.910 7.910 7.391 0.519 RESID 54 (I): N 124.830 124.830 125.116 -0.286 RESID 54 (I): HA 5.310 5.310 4.704 0.606 RESID 54 (I): C 175.260 175.260 174.919 0.341 RESID 54 (I): CA 59.870 59.870 58.343 1.527 RESID 54 (I): CB 39.450 39.450 38.397 1.053 RESID 54 (I): H 8.550 8.550 8.443 0.107 RESID 55 (K): N 126.970 126.970 125.436 1.534 RESID 55 (K): HA 5.300 5.300 5.240 0.060 RESID 55 (K): C 173.950 173.950 175.429 -1.479 RESID 55 (K): CA 53.830 53.830 54.427 -0.597 RESID 55 (K): CB 36.730 36.730 36.302 0.428 RESID 55 (K): H 9.400 9.400 9.009 0.391 RESID 56 (K): N 124.220 124.220 125.055 -0.835 RESID 56 (K): HA 5.280 5.280 4.906 0.374 RESID 56 (K): C 175.230 175.230 174.514 0.716 RESID 56 (K): CA 54.790 54.790 55.555 -0.765 RESID 56 (K): CB 36.060 36.060 35.753 0.307 RESID 56 (K): H 9.360 9.360 8.980 0.380 RESID 57 (I): N 132.380 132.380 128.247 4.133 RESID 57 (I): HA 4.640 4.640 4.368 0.272 RESID 57 (I): C 174.840 174.840 174.619 0.221 RESID 57 (I): CA 60.480 60.480 60.101 0.379 RESID 57 (I): CB 39.270 39.270 40.831 -1.561 RESID 57 (I): H 9.240 9.240 9.123 0.117 RESID 58 (T): N 122.310 122.310 122.576 -0.266 RESID 58 (T): HA 5.180 5.180 4.875 0.305 RESID 58 (T): C 174.260 174.260 173.360 0.900 RESID 58 (T): CA 61.720 61.720 61.738 -0.018 RESID 58 (T): CB 70.640 70.640 70.045 0.595 RESID 58 (T): H 8.720 8.720 8.173 0.547 RESID 59 (F): N 124.570 124.570 126.275 -1.705 RESID 59 (F): HA 5.020 5.020 4.926 0.094 RESID 59 (F): C 174.510 174.510 175.391 -0.881 RESID 59 (F): CA 56.450 56.450 56.601 -0.151 RESID 59 (F): CB 41.010 41.010 41.322 -0.312 RESID 59 (F): H 8.570 8.570 9.168 -0.598 RESID 60 (G): N 104.600 104.600 111.956 -7.356 RESID 60 (G): C 173.500 173.500 173.476 0.024 RESID 60 (G): CA 44.830 44.830 44.233 0.597 RESID 60 (G): H 7.800 7.800 8.016 -0.216 RESID 61 (E): N 119.400 119.400 122.537 -3.137 RESID 61 (E): HA 4.110 4.110 3.998 0.112 RESID 61 (E): CA 56.800 56.800 58.017 -1.217 RESID 61 (E): CB 30.940 30.940 29.885 1.055 RESID 61 (E): H 8.290 8.290 8.618 -0.328 RESID 62 (G): N 110.940 110.940 106.346 4.594 RESID 62 (G): CA 46.200 46.200 44.373 1.827 RESID 62 (G): H 8.870 8.870 7.738 1.132 RESID 66 (G): C 176.930 176.930 172.292 4.638 RESID 66 (G): CA 45.080 45.080 45.046 0.034 RESID 67 (Y): N 115.490 115.490 120.794 -5.304 RESID 67 (Y): HA 5.580 5.580 5.738 -0.158 RESID 67 (Y): C 175.470 175.470 173.760 1.710 RESID 67 (Y): CA 55.920 55.920 56.260 -0.340 RESID 67 (Y): CB 41.720 41.720 41.975 -0.255 RESID 67 (Y): H 8.110 8.110 7.947 0.162 RESID 68 (V): N 111.980 111.980 117.228 -5.248 RESID 68 (V): HA 5.020 5.020 4.960 0.060 RESID 68 (V): C 175.480 175.480 174.660 0.820 RESID 68 (V): CA 59.500 59.500 59.385 0.115 RESID 68 (V): CB 36.460 36.460 35.440 1.020 RESID 68 (V): H 8.840 8.840 9.020 -0.180 RESID 69 (K): N 118.430 118.430 123.434 -5.004 RESID 69 (K): HA 5.700 5.700 5.317 0.383 RESID 69 (K): C 175.740 175.740 175.693 0.047 RESID 69 (K): CA 55.370 55.370 54.419 0.951 RESID 69 (K): CB 36.580 36.580 35.430 1.150 RESID 69 (K): H 8.590 8.590 9.070 -0.480 RESID 70 (H): N 122.590 122.590 121.637 0.953 RESID 70 (H): HA 6.190 6.190 5.137 1.053 RESID 70 (H): C 174.590 174.590 173.770 0.820 RESID 70 (H): CA 51.840 51.840 55.940 -4.100 RESID 70 (H): CB 36.010 36.010 33.018 2.992 RESID 70 (H): H 9.160 9.160 8.744 0.416 RESID 71 (K): N 122.760 122.760 124.016 -1.256 RESID 71 (K): HA 5.490 5.490 5.610 -0.120 RESID 71 (K): C 175.500 175.500 174.920 0.580 RESID 71 (K): CA 54.040 54.040 53.858 0.181 RESID 71 (K): CB 35.870 35.870 36.422 -0.552 RESID 71 (K): H 9.460 9.460 9.347 0.113 RESID 72 (I): N 127.870 127.870 126.206 1.664 RESID 72 (I): HA 3.880 3.880 4.237 -0.357 RESID 72 (I): C 175.430 175.430 175.768 -0.338 RESID 72 (I): CA 62.400 62.400 60.750 1.650 RESID 72 (I): CB 38.040 38.040 39.457 -1.417 RESID 72 (I): H 9.320 9.320 8.532 0.788 RESID 73 (H): N 127.690 127.690 125.641 2.049 RESID 73 (H): HA 5.120 5.120 4.666 0.454 RESID 73 (H): C 176.240 176.240 175.175 1.065 RESID 73 (H): CA 56.970 56.970 57.933 -0.963 RESID 73 (H): CB 31.940 31.940 31.800 0.140 RESID 73 (H): H 9.080 9.080 8.305 0.775 RESID 74 (S): N 110.900 110.900 111.878 -0.978 RESID 74 (S): HA 4.760 4.760 4.636 0.124 RESID 74 (S): C 172.620 172.620 172.262 0.358 RESID 74 (S): CA 57.880 57.880 57.759 0.121 RESID 74 (S): CB 66.790 66.790 64.725 2.065 RESID 74 (S): H 8.180 8.180 7.552 0.628 RESID 75 (I): N 123.780 123.780 118.326 5.454 RESID 75 (I): HA 4.680 4.680 4.826 -0.146 RESID 75 (I): C 174.010 174.010 174.113 -0.103 RESID 75 (I): CA 62.140 62.140 59.689 2.451 RESID 75 (I): CB 41.310 41.310 41.876 -0.566 RESID 75 (I): H 8.730 8.730 8.246 0.484 RESID 76 (D): N 127.280 127.280 126.275 1.005 RESID 76 (D): HA 5.080 5.080 5.092 -0.012 RESID 76 (D): C 176.680 176.680 175.982 0.698 RESID 76 (D): CA 52.130 52.130 53.181 -1.050 RESID 76 (D): CB 41.550 41.550 41.667 -0.117 RESID 76 (D): H 9.110 9.110 9.194 -0.084 RESID 77 (K): N 122.400 122.400 123.492 -1.092 RESID 77 (K): HA 3.980 3.980 3.727 0.253 RESID 77 (K): C 175.980 175.980 177.596 -1.616 RESID 77 (K): CA 57.420 57.420 59.795 -2.375 RESID 77 (K): CB 32.780 32.780 32.453 0.327 RESID 77 (K): H 8.890 8.890 8.649 0.241 RESID 78 (V): N 119.300 119.300 118.179 1.121 RESID 78 (V): HA 3.660 3.660 3.537 0.123 RESID 78 (V): C 176.290 176.290 176.483 -0.193 RESID 78 (V): CA 64.420 64.420 64.923 -0.503 RESID 78 (V): CB 32.100 32.100 31.366 0.734 RESID 78 (V): H 8.110 8.110 8.059 0.051 RESID 79 (N): N 114.400 114.400 114.921 -0.521 RESID 79 (N): HA 4.480 4.480 4.654 -0.174 RESID 79 (N): C 173.670 173.670 174.381 -0.711 RESID 79 (N): CA 52.540 52.540 52.834 -0.294 RESID 79 (N): CB 39.090 39.090 37.760 1.330 RESID 79 (N): H 7.700 7.700 8.052 -0.352 RESID 80 (H): N 115.530 115.530 113.924 1.606 RESID 80 (H): C 173.450 173.450 173.525 -0.075 RESID 80 (H): CA 56.530 56.530 56.822 -0.292 RESID 80 (H): CB 27.200 27.200 26.762 0.438 RESID 80 (H): H 6.980 6.980 6.976 0.004 RESID 81 (T): N 109.600 109.600 113.820 -4.220 RESID 81 (T): HA 5.730 5.730 5.162 0.568 RESID 81 (T): C 172.980 172.980 172.943 0.037 RESID 81 (T): CA 60.190 60.190 62.107 -1.917 RESID 81 (T): CB 71.740 71.740 71.583 0.157 RESID 81 (T): H 7.990 7.990 7.964 0.026 RESID 82 (Y): N 125.000 125.000 128.283 -3.283 RESID 82 (Y): HA 5.700 5.700 4.922 0.778 RESID 82 (Y): C 173.600 173.600 172.940 0.660 RESID 82 (Y): CA 55.330 55.330 57.172 -1.842 RESID 82 (Y): CB 42.810 42.810 42.427 0.383 RESID 82 (Y): H 9.300 9.300 9.708 -0.408 RESID 83 (S): N 121.820 121.820 122.317 -0.497 RESID 83 (S): HA 5.670 5.670 4.933 0.737 RESID 83 (S): C 173.490 173.490 172.776 0.714 RESID 83 (S): CA 56.420 56.420 55.987 0.433 RESID 83 (S): CB 65.520 65.520 65.106 0.414 RESID 83 (S): H 9.090 9.090 7.957 1.133 RESID 84 (Y): N 122.970 122.970 123.076 -0.106 RESID 84 (Y): HA 5.230 5.230 4.934 0.296 RESID 84 (Y): C 172.530 172.530 173.051 -0.521 RESID 84 (Y): CA 56.420 56.420 56.213 0.207 RESID 84 (Y): CB 40.950 40.950 41.499 -0.549 RESID 84 (Y): H 8.790 8.790 8.656 0.134 RESID 85 (S): N 114.200 114.200 114.278 -0.078 RESID 85 (S): HA 5.700 5.700 5.356 0.344 RESID 85 (S): C 173.180 173.180 172.761 0.419 RESID 85 (S): CA 57.510 57.510 57.195 0.315 RESID 85 (S): CB 65.940 65.940 67.363 -1.423 RESID 85 (S): H 9.350 9.350 9.529 -0.179 RESID 86 (L): N 128.880 128.880 123.661 5.219 RESID 86 (L): HA 5.230 5.230 4.874 0.356 RESID 86 (L): C 176.230 176.230 176.907 -0.677 RESID 86 (L): CA 55.590 55.590 53.870 1.720 RESID 86 (L): CB 44.150 44.150 44.041 0.109 RESID 86 (L): H 9.900 9.900 8.902 0.998 RESID 87 (I): N 115.900 115.900 126.725 -10.825 RESID 87 (I): HA 4.930 4.930 4.022 0.908 RESID 87 (I): C 176.080 176.080 176.302 -0.222 RESID 87 (I): CA 61.270 61.270 62.389 -1.119 RESID 87 (I): CB 39.830 39.830 38.047 1.783 RESID 87 (I): H 8.180 8.180 8.684 -0.504 RESID 88 (E): N 121.920 121.920 116.575 5.345 RESID 88 (E): HA 4.510 4.510 4.519 -0.009 RESID 88 (E): C 174.020 174.020 174.625 -0.605 RESID 88 (E): CA 57.040 57.040 55.428 1.612 RESID 88 (E): CB 34.970 34.970 33.538 1.432 RESID 88 (E): H 7.650 7.650 7.519 0.131 RESID 89 (G): N 111.650 111.650 107.915 3.735 RESID 89 (G): C 173.800 173.800 173.394 0.406 RESID 89 (G): CA 44.950 44.950 43.648 1.302 RESID 89 (G): H 8.830 8.830 8.216 0.614 RESID 90 (D): N 119.650 119.650 120.543 -0.893 RESID 90 (D): HA 4.360 4.360 4.181 0.179 RESID 90 (D): C 176.570 176.570 177.290 -0.720 RESID 90 (D): CA 57.040 57.040 57.753 -0.713 RESID 90 (D): CB 41.280 41.280 40.569 0.711 RESID 90 (D): H 8.430 8.430 8.652 -0.222 RESID 91 (A): N 118.530 118.530 119.889 -1.359 RESID 91 (A): HA 4.240 4.240 4.130 0.110 RESID 91 (A): C 177.740 177.740 178.751 -1.011 RESID 91 (A): CA 53.210 53.210 54.211 -1.001 RESID 91 (A): CB 19.310 19.310 18.700 0.610 RESID 91 (A): H 7.810 7.810 8.083 -0.273 RESID 92 (L): N 117.330 117.330 118.221 -0.891 RESID 92 (L): HA 4.460 4.460 4.211 0.249 RESID 92 (L): C 176.210 176.210 177.042 -0.832 RESID 92 (L): CA 54.020 54.020 56.024 -2.004 RESID 92 (L): CB 40.210 40.210 42.376 -2.166 RESID 92 (L): H 7.600 7.600 7.239 0.361 RESID 93 (S): N 115.780 115.780 111.320 4.460 RESID 93 (S): HA 4.620 4.620 4.082 0.538 RESID 93 (S): C 173.970 173.970 175.343 -1.373 RESID 93 (S): CA 57.730 57.730 59.764 -2.034 RESID 93 (S): CB 64.920 64.920 63.234 1.686 RESID 93 (S): H 7.910 7.910 8.204 -0.294 RESID 94 (E): N 119.400 119.400 119.863 -0.463 RESID 94 (E): HA 4.160 4.160 4.073 0.087 RESID 94 (E): C 176.570 176.570 176.776 -0.206 RESID 94 (E): CA 58.700 58.700 58.376 0.324 RESID 94 (E): CB 29.210 29.210 29.688 -0.478 RESID 94 (E): H 8.850 8.850 8.832 0.018 RESID 95 (N): N 113.460 113.460 115.541 -2.081 RESID 95 (N): HA 4.800 4.800 4.694 0.106 RESID 95 (N): C 174.070 174.070 174.955 -0.885 RESID 95 (N): CA 54.120 54.120 54.737 -0.617 RESID 95 (N): CB 39.350 39.350 39.209 0.140 RESID 95 (N): H 8.290 8.290 8.043 0.247 RESID 96 (I): N 120.610 120.610 119.919 0.691 RESID 96 (I): HA 4.190 4.190 4.146 0.044 RESID 96 (I): CA 60.930 60.930 61.278 -0.347 RESID 96 (I): CB 38.870 38.870 39.115 -0.245 RESID 96 (I): H 7.770 7.770 7.566 0.204 RESID 97 (E): N 126.670 126.670 124.948 1.722 RESID 97 (E): HA 4.790 4.790 4.499 0.291 RESID 97 (E): CA 56.200 56.200 55.264 0.936 RESID 97 (E): CB 32.950 32.950 31.074 1.876 RESID 97 (E): H 8.460 8.460 8.806 -0.346 RESID 98 (K): HA 4.710 4.710 4.452 0.258 RESID 98 (K): C 173.650 173.650 176.840 -3.190 RESID 98 (K): CA 55.970 55.970 57.596 -1.626 RESID 98 (K): CB 34.800 34.800 32.967 1.833 RESID 99 (I): N 120.290 120.290 119.921 0.369 RESID 99 (I): HA 4.790 4.790 4.522 0.268 RESID 99 (I): C 174.690 174.690 174.416 0.274 RESID 99 (I): CA 60.300 60.300 60.148 0.152 RESID 99 (I): CB 41.550 41.550 41.184 0.366 RESID 99 (I): H 7.720 7.720 8.238 -0.518 RESID 100 (D): N 126.970 126.970 125.126 1.844 RESID 100 (D): HA 5.100 5.100 4.875 0.225 RESID 100 (D): C 174.490 174.490 174.065 0.425 RESID 100 (D): CA 52.630 52.630 52.306 0.324 RESID 100 (D): CB 42.850 42.850 42.326 0.524 RESID 100 (D): H 9.220 9.220 8.691 0.529 RESID 101 (Y): N 120.640 120.640 123.603 -2.963 RESID 101 (Y): HA 5.280 5.280 4.887 0.393 RESID 101 (Y): C 175.740 175.740 175.175 0.565 RESID 101 (Y): CA 56.980 56.980 56.355 0.625 RESID 101 (Y): CB 41.640 41.640 41.544 0.096 RESID 101 (Y): H 9.140 9.140 8.666 0.474 RESID 102 (E): N 122.040 122.040 121.007 1.033 RESID 102 (E): HA 5.130 5.130 4.811 0.319 RESID 102 (E): C 175.360 175.360 175.545 -0.185 RESID 102 (E): CA 55.870 55.870 55.483 0.387 RESID 102 (E): CB 33.070 33.070 34.227 -1.157 RESID 102 (E): H 8.670 8.670 8.831 -0.161 RESID 103 (T): N 125.840 125.840 120.884 4.956 RESID 103 (T): HA 5.580 5.580 5.107 0.473 RESID 103 (T): C 172.780 172.780 172.902 -0.122 RESID 103 (T): CA 62.150 62.150 61.972 0.178 RESID 103 (T): CB 71.750 71.750 71.743 0.007 RESID 103 (T): H 9.550 9.550 9.358 0.192 RESID 104 (K): N 126.990 126.990 127.147 -0.157 RESID 104 (K): HA 5.240 5.240 4.891 0.349 RESID 104 (K): C 174.300 174.300 174.183 0.117 RESID 104 (K): CA 55.330 55.330 55.043 0.287 RESID 104 (K): CB 35.940 35.940 36.242 -0.302 RESID 104 (K): H 9.430 9.430 9.142 0.288 RESID 105 (L): N 124.700 124.700 127.120 -2.420 RESID 105 (L): HA 5.210 5.210 4.617 0.593 RESID 105 (L): C 175.780 175.780 175.762 0.018 RESID 105 (L): CA 54.620 54.620 53.790 0.830 RESID 105 (L): CB 41.950 41.950 41.343 0.607 RESID 105 (L): H 8.410 8.410 8.399 0.011 RESID 106 (V): N 123.290 123.290 123.501 -0.211 RESID 106 (V): HA 4.430 4.430 4.314 0.116 RESID 106 (V): C 175.560 175.560 174.490 1.070 RESID 106 (V): CA 60.470 60.470 60.586 -0.116 RESID 106 (V): CB 35.020 35.020 35.748 -0.728 RESID 106 (V): H 9.180 9.180 9.075 0.105 RESID 107 (S): N 121.800 121.800 119.350 2.450 RESID 107 (S): HA 4.660 4.660 4.608 0.052 RESID 107 (S): C 173.600 173.600 173.302 0.298 RESID 107 (S): CA 59.860 59.860 57.539 2.321 RESID 107 (S): CB 63.250 63.250 65.000 -1.750 RESID 107 (S): H 8.910 8.910 8.340 0.570 RESID 108 (A): N 129.210 129.210 125.377 3.833 RESID 108 (A): HA 4.630 4.630 4.971 -0.341 RESID 108 (A): CA 49.620 49.620 48.771 0.849 RESID 108 (A): CB 18.800 18.800 18.678 0.122 RESID 108 (A): H 8.310 8.310 8.305 0.005 RESID 109 (P): HA 4.420 4.420 4.281 0.139 RESID 109 (P): CA 63.700 63.700 64.828 -1.128 RESID 109 (P): CB 32.200 32.200 31.482 0.718 RESID 110 (H): HA 4.770 4.770 4.472 0.298 RESID 110 (H): C 175.760 175.760 175.909 -0.149 RESID 110 (H): CA 55.390 55.390 56.646 -1.256 RESID 110 (H): CB 29.410 29.410 30.196 -0.786 RESID 111 (G): N 108.720 108.720 107.915 0.805 RESID 111 (G): C 174.390 174.390 174.198 0.192 RESID 111 (G): CA 45.130 45.130 45.067 0.063 RESID 111 (G): H 7.730 7.730 7.910 -0.180 RESID 112 (G): N 107.670 107.670 108.760 -1.090 RESID 112 (G): C 174.150 174.150 173.107 1.043 RESID 112 (G): CA 44.420 44.420 44.235 0.185 RESID 112 (G): H 7.600 7.600 7.918 -0.318 RESID 113 (T): N 119.830 119.830 116.299 3.531 RESID 113 (T): HA 5.060 5.060 4.636 0.424 RESID 113 (T): C 173.250 173.250 173.461 -0.211 RESID 113 (T): CA 62.990 62.990 61.804 1.185 RESID 113 (T): CB 72.270 72.270 70.430 1.840 RESID 113 (T): H 9.070 9.070 7.931 1.139 RESID 114 (I): N 127.600 127.600 128.060 -0.460 RESID 114 (I): HA 4.510 4.510 4.145 0.365 RESID 114 (I): C 174.370 174.370 174.301 0.069 RESID 114 (I): CA 61.160 61.160 61.085 0.075 RESID 114 (I): CB 39.970 39.970 38.739 1.230 RESID 114 (I): H 9.490 9.490 9.115 0.375 RESID 115 (I): N 129.200 129.200 128.581 0.619 RESID 115 (I): HA 4.500 4.500 4.798 -0.298 RESID 115 (I): C 175.000 175.000 174.919 0.081 RESID 115 (I): CA 61.400 61.400 59.883 1.517 RESID 115 (I): CB 38.000 38.000 39.977 -1.977 RESID 115 (I): H 9.220 9.220 9.298 -0.078 RESID 116 (K): N 127.550 127.550 128.756 -1.206 RESID 116 (K): HA 5.170 5.170 5.204 -0.034 RESID 116 (K): C 176.300 176.300 175.691 0.609 RESID 116 (K): CA 55.370 55.370 55.218 0.152 RESID 116 (K): CB 34.580 34.580 34.571 0.009 RESID 116 (K): H 9.130 9.130 8.750 0.380 RESID 117 (T): N 120.940 120.940 122.618 -1.678 RESID 117 (T): HA 5.730 5.730 5.366 0.364 RESID 117 (T): C 174.620 174.620 173.924 0.696 RESID 117 (T): CA 60.990 60.990 61.278 -0.288 RESID 117 (T): CB 71.750 71.750 71.275 0.475 RESID 117 (T): H 9.020 9.020 9.213 -0.193 RESID 118 (T): N 125.750 125.750 124.272 1.478 RESID 118 (T): HA 5.170 5.170 5.312 -0.142 RESID 118 (T): C 173.760 173.760 173.217 0.543 RESID 118 (T): CA 61.800 61.800 61.604 0.196 RESID 118 (T): CB 70.720 70.720 70.676 0.044 RESID 118 (T): H 9.500 9.500 8.773 0.727 RESID 119 (S): N 122.250 122.250 118.822 3.428 RESID 119 (S): HA 5.270 5.270 4.967 0.303 RESID 119 (S): C 172.960 172.960 172.164 0.796 RESID 119 (S): CA 55.860 55.860 56.673 -0.813 RESID 119 (S): CB 66.720 66.720 65.542 1.178 RESID 119 (S): H 9.410 9.410 8.924 0.486 RESID 120 (K): N 124.120 124.120 126.319 -2.199 RESID 120 (K): HA 5.240 5.240 4.456 0.784 RESID 120 (K): C 174.780 174.780 173.596 1.184 RESID 120 (K): CA 54.830 54.830 55.615 -0.785 RESID 120 (K): CB 36.160 36.160 35.827 0.334 RESID 120 (K): H 9.150 9.150 7.540 1.610 RESID 121 (Y): N 126.500 126.500 123.123 3.377 RESID 121 (Y): CA 58.000 58.000 56.835 1.165 RESID 121 (Y): CB 40.200 40.200 40.388 -0.188 RESID 121 (Y): H 9.800 9.800 8.493 1.307 RESID 122 (H): C 174.670 174.670 175.145 -0.475 RESID 123 (T): N 125.750 125.750 113.107 12.643 RESID 123 (T): HA 5.400 5.400 4.590 0.810 RESID 123 (T): C 174.460 174.460 173.962 0.498 RESID 123 (T): CA 60.230 60.230 60.225 0.005 RESID 123 (T): CB 71.260 71.260 71.256 0.004 RESID 123 (T): H 8.920 8.920 8.374 0.546 RESID 124 (K): N 121.170 121.170 124.167 -2.997 RESID 124 (K): HA 4.760 4.760 4.279 0.481 RESID 124 (K): C 176.450 176.450 177.158 -0.708 RESID 124 (K): CA 55.510 55.510 58.966 -3.456 RESID 124 (K): CB 33.900 33.900 32.820 1.080 RESID 124 (K): H 8.590 8.590 8.362 0.228 RESID 125 (G): N 110.070 110.070 105.059 5.011 RESID 125 (G): C 173.620 173.620 174.113 -0.493 RESID 125 (G): CA 45.270 45.270 45.641 -0.370 RESID 125 (G): H 8.390 8.390 8.769 -0.379 RESID 126 (D): N 120.070 120.070 118.684 1.386 RESID 126 (D): HA 4.670 4.670 4.737 -0.067 RESID 126 (D): C 175.580 175.580 176.804 -1.224 RESID 126 (D): CA 54.290 54.290 53.339 0.951 RESID 126 (D): CB 40.360 40.360 40.365 -0.006 RESID 126 (D): H 8.440 8.440 8.031 0.409 RESID 127 (V): N 119.620 119.620 120.392 -0.772 RESID 127 (V): HA 4.240 4.240 3.682 0.558 RESID 127 (V): C 174.610 174.610 175.475 -0.865 RESID 127 (V): CA 61.230 61.230 64.739 -3.509 RESID 127 (V): CB 34.250 34.250 32.165 2.085 RESID 127 (V): H 7.620 7.620 8.114 -0.494 RESID 128 (E): N 125.030 125.030 115.264 9.766 RESID 128 (E): HA 4.130 4.130 4.138 -0.008 RESID 128 (E): C 175.680 175.680 175.039 0.641 RESID 128 (E): CA 55.540 55.540 57.142 -1.602 RESID 128 (E): CB 30.790 30.790 29.766 1.024 RESID 128 (E): H 8.330 8.330 8.059 0.271 RESID 129 (I): N 124.070 124.070 121.192 2.878 RESID 129 (I): HA 3.960 3.960 4.347 -0.387 RESID 129 (I): C 175.960 175.960 174.439 1.521 RESID 129 (I): CA 59.350 59.350 59.377 -0.027 RESID 129 (I): CB 36.680 36.680 40.945 -4.265 RESID 129 (I): H 7.380 7.380 8.124 -0.744 RESID 130 (K): N 127.800 127.800 123.085 4.715 RESID 130 (K): HA 4.280 4.280 4.472 -0.192 RESID 130 (K): C 177.660 177.660 176.636 1.024 RESID 130 (K): CA 55.850 55.850 55.020 0.830 RESID 130 (K): CB 32.810 32.810 33.260 -0.450 RESID 130 (K): H 8.790 8.790 8.618 0.172 RESID 131 (E): N 125.060 125.060 127.345 -2.285 RESID 131 (E): HA 3.810 3.810 3.848 -0.038 RESID 131 (E): C 178.630 178.630 178.054 0.576 RESID 131 (E): CA 59.510 59.510 60.207 -0.697 RESID 131 (E): CB 29.300 29.300 29.673 -0.373 RESID 131 (E): H 8.880 8.880 9.130 -0.250 RESID 132 (E): N 117.220 117.220 116.795 0.425 RESID 132 (E): HA 3.980 3.980 4.003 -0.023 RESID 132 (E): C 178.630 178.630 179.050 -0.420 RESID 132 (E): CA 59.610 59.610 59.282 0.328 RESID 132 (E): CB 28.980 28.980 29.162 -0.182 RESID 132 (E): H 9.200 9.200 8.881 0.319 RESID 133 (H): N 119.810 119.810 119.095 0.715 RESID 133 (H): HA 4.470 4.470 4.291 0.179 RESID 133 (H): C 178.430 178.430 177.932 0.498 RESID 133 (H): CA 59.130 59.130 58.354 0.776 RESID 133 (H): CB 31.320 31.320 29.893 1.427 RESID 133 (H): H 7.500 7.500 7.513 -0.013 RESID 134 (V): N 120.370 120.370 119.413 0.957 RESID 134 (V): HA 3.650 3.650 3.489 0.161 RESID 134 (V): C 179.170 179.170 177.287 1.883 RESID 134 (V): CA 65.180 65.180 65.894 -0.714 RESID 134 (V): CB 31.710 31.710 30.880 0.830 RESID 134 (V): H 7.290 7.290 7.933 -0.643 RESID 135 (K): N 121.310 121.310 120.201 1.109 RESID 135 (K): HA 3.960 3.960 3.916 0.044 RESID 135 (K): C 178.310 178.310 178.464 -0.154 RESID 135 (K): CA 59.330 59.330 59.716 -0.386 RESID 135 (K): CB 32.180 32.180 32.383 -0.203 RESID 135 (K): H 8.310 8.310 8.296 0.014 RESID 136 (A): N 121.150 121.150 120.603 0.547 RESID 136 (A): HA 4.230 4.230 4.152 0.078 RESID 136 (A): C 180.930 180.930 179.529 1.401 RESID 136 (A): CA 55.020 55.020 54.976 0.044 RESID 136 (A): CB 17.750 17.750 18.294 -0.544 RESID 136 (A): H 7.950 7.950 7.875 0.075 RESID 137 (G): N 105.640 105.640 106.732 -1.092 RESID 137 (G): C 177.000 177.000 176.091 0.909 RESID 137 (G): CA 47.160 47.160 46.952 0.208 RESID 137 (G): H 7.930 7.930 7.912 0.018 RESID 138 (K): N 124.210 124.210 122.576 1.634 RESID 138 (K): HA 4.230 4.230 4.133 0.097 RESID 138 (K): C 178.860 178.860 178.900 -0.040 RESID 138 (K): CA 59.790 59.790 59.876 -0.086 RESID 138 (K): CB 32.670 32.670 32.596 0.074 RESID 138 (K): H 7.960 7.960 7.812 0.148 RESID 139 (E): N 119.720 119.720 119.039 0.681 RESID 139 (E): HA 4.140 4.140 4.026 0.114 RESID 139 (E): C 179.710 179.710 178.860 0.850 RESID 139 (E): CA 59.180 59.180 59.479 -0.299 RESID 139 (E): CB 29.300 29.300 29.539 -0.239 RESID 139 (E): H 8.370 8.370 8.040 0.330 RESID 140 (K): N 120.270 120.270 120.233 0.037 RESID 140 (K): HA 4.110 4.110 3.924 0.186 RESID 140 (K): C 179.210 179.210 178.863 0.347 RESID 140 (K): CA 59.610 59.610 59.793 -0.183 RESID 140 (K): CB 32.380 32.380 32.474 -0.094 RESID 140 (K): H 8.140 8.140 8.259 -0.119 RESID 141 (A): N 121.910 121.910 120.852 1.058 RESID 141 (A): HA 4.040 4.040 4.119 -0.079 RESID 141 (A): C 179.530 179.530 179.654 -0.124 RESID 141 (A): CA 55.020 55.020 55.053 -0.033 RESID 141 (A): CB 18.380 18.380 18.316 0.064 RESID 141 (A): H 7.730 7.730 7.818 -0.088 RESID 142 (A): N 120.440 120.440 120.733 -0.293 RESID 142 (A): HA 3.880 3.880 3.941 -0.061 RESID 142 (A): C 180.080 180.080 179.682 0.398 RESID 142 (A): CA 54.900 54.900 54.923 -0.023 RESID 142 (A): CB 18.230 18.230 17.978 0.252 RESID 142 (A): H 8.280 8.280 7.943 0.337 RESID 143 (H): N 118.280 118.280 117.903 0.377 RESID 143 (H): HA 4.350 4.350 4.412 -0.062 RESID 143 (H): C 177.350 177.350 177.184 0.166 RESID 143 (H): CA 59.430 59.430 59.543 -0.113 RESID 143 (H): CB 30.750 30.750 30.226 0.524 RESID 143 (H): H 8.030 8.030 8.063 -0.033 RESID 144 (L): N 118.820 118.820 119.791 -0.971 RESID 144 (L): HA 3.910 3.910 3.910 0.000 RESID 144 (L): C 179.040 179.040 178.722 0.318 RESID 144 (L): CA 58.080 58.080 57.532 0.548 RESID 144 (L): CB 40.960 40.960 41.601 -0.641 RESID 144 (L): H 7.700 7.700 7.617 0.083 RESID 145 (F): N 116.920 116.920 117.729 -0.809 RESID 145 (F): HA 4.000 4.000 4.062 -0.062 RESID 145 (F): C 177.900 177.900 177.829 0.071 RESID 145 (F): CA 62.150 62.150 62.569 -0.419 RESID 145 (F): CB 37.750 37.750 37.827 -0.077 RESID 145 (F): H 8.100 8.100 7.886 0.213 RESID 146 (K): N 119.710 119.710 118.705 1.005 RESID 146 (K): HA 4.130 4.130 3.997 0.133 RESID 146 (K): C 177.750 177.750 178.599 -0.849 RESID 146 (K): CA 58.900 58.900 59.892 -0.991 RESID 146 (K): CB 32.280 32.280 32.104 0.176 RESID 146 (K): H 8.040 8.040 7.464 0.576 RESID 147 (L): N 118.970 118.970 120.155 -1.185 RESID 147 (L): HA 4.000 4.000 3.828 0.172 RESID 147 (L): C 180.460 180.460 178.793 1.667 RESID 147 (L): CA 57.470 57.470 57.416 0.054 RESID 147 (L): CB 42.400 42.400 41.712 0.688 RESID 147 (L): H 7.960 7.960 7.273 0.687 RESID 148 (I): N 121.410 121.410 120.072 1.338 RESID 148 (I): HA 3.540 3.540 3.701 -0.161 RESID 148 (I): C 177.030 177.030 178.310 -1.280 RESID 148 (I): CA 65.400 65.400 65.712 -0.312 RESID 148 (I): CB 37.690 37.690 37.590 0.099 RESID 148 (I): H 8.200 8.200 8.089 0.111 RESID 149 (E): N 120.450 120.450 118.459 1.991 RESID 149 (E): HA 3.680 3.680 4.144 -0.464 RESID 149 (E): C 178.540 178.540 179.378 -0.838 RESID 149 (E): CA 60.320 60.320 59.058 1.262 RESID 149 (E): CB 28.830 28.830 28.767 0.063 RESID 149 (E): H 8.680 8.680 8.052 0.628 RESID 150 (G): N 104.450 104.450 108.980 -4.530 RESID 150 (G): C 175.670 175.670 176.345 -0.675 RESID 150 (G): CA 47.250 47.250 47.314 -0.064 RESID 150 (G): H 8.180 8.180 8.108 0.072 RESID 151 (Y): N 122.120 122.120 122.313 -0.193 RESID 151 (Y): HA 4.380 4.380 4.247 0.133 RESID 151 (Y): C 179.360 179.360 178.708 0.652 RESID 151 (Y): CA 62.320 62.320 60.808 1.512 RESID 151 (Y): CB 36.390 36.390 37.705 -1.315 RESID 151 (Y): H 7.910 7.910 7.769 0.141 RESID 152 (L): N 120.020 120.020 118.168 1.852 RESID 152 (L): HA 4.030 4.030 3.749 0.281 RESID 152 (L): C 180.320 180.320 178.346 1.974 RESID 152 (L): CA 57.760 57.760 57.459 0.301 RESID 152 (L): CB 41.000 41.000 41.617 -0.617 RESID 152 (L): H 8.630 8.630 7.714 0.916 RESID 153 (K): N 119.730 119.730 117.635 2.095 RESID 153 (K): HA 3.970 3.970 3.973 -0.003 RESID 153 (K): C 178.150 178.150 178.461 -0.311 RESID 153 (K): CA 59.400 59.400 59.091 0.309 RESID 153 (K): CB 32.350 32.350 32.624 -0.274 RESID 153 (K): H 8.260 8.260 8.283 -0.023 RESID 154 (D): N 117.020 117.020 117.056 -0.036 RESID 154 (D): HA 4.000 4.000 4.527 -0.527 RESID 154 (D): C 175.660 175.660 176.867 -1.207 RESID 154 (D): CA 55.030 55.030 56.172 -1.142 RESID 154 (D): H 7.560 7.560 7.981 -0.421 RESID 155 (H): N 117.160 117.160 118.705 -1.545 RESID 155 (H): HA 4.900 4.900 4.305 0.595 RESID 155 (H): CA 54.150 54.150 55.057 -0.907 RESID 155 (H): CB 27.990 27.990 29.460 -1.470 RESID 155 (H): H 7.430 7.430 7.794 -0.364 N HA C CA CB H RESID 4 (Y): -6.419 -0.153 -0.176 0.336 0.550 0.111 RESID 5 (T): -1.943 0.625 0.247 0.404 0.709 0.786 RESID 6 (Y): -0.983 0.446 1.230 0.258 -0.902 0.701 RESID 7 (E): -4.664 0.734 1.090 0.495 0.777 0.930 RESID 8 (N): -4.352 0.023 ----- 0.574 1.333 -0.364 RESID 9 (E): -4.384 0.904 -0.454 -0.962 3.445 -0.484 RESID 10 (F): -5.526 0.179 -0.003 -1.346 -1.155 -0.550 RESID 11 (T): -5.117 0.254 -0.185 0.438 0.702 0.749 RESID 12 (S): -2.165 ----- 0.904 -0.367 -0.247 -0.033 RESID 13 (D): 5.325 0.051 -1.658 0.811 -0.652 0.513 RESID 14 (I): 7.851 0.388 ----- -3.553 0.756 0.180 RESID 15 (P): ----- -0.189 -0.815 0.578 0.833 ----- RESID 16 (A): 0.147 0.017 ----- -0.258 0.077 0.201 RESID 17 (P): ----- -0.473 0.427 0.534 -0.440 ----- RESID 18 (K): -2.279 -0.049 ----- -0.230 0.420 -1.297 RESID 19 (L): -1.408 -0.407 0.320 0.408 -0.004 -0.471 RESID 20 (F): -1.953 -0.338 0.670 0.910 0.222 0.508 RESID 21 (K): -0.517 -0.253 -2.349 0.466 0.587 -0.398 RESID 22 (A): -2.696 0.604 -3.432 0.982 1.665 -0.051 RESID 23 (F): -6.599 0.037 -0.849 -1.770 0.390 0.336 RESID 24 (V): -2.501 -0.143 0.012 0.252 -1.329 0.032 RESID 25 (L): -4.898 -0.084 ----- 0.051 -0.611 -0.904 RESID 26 (D): 1.868 0.628 1.137 -0.236 3.128 0.527 RESID 27 (A): 0.467 0.157 0.449 0.757 1.011 -0.905 RESID 28 (D): -2.044 -0.269 -0.830 -0.654 -1.093 -0.305 RESID 29 (N): -2.853 0.149 -0.452 -1.186 1.197 -0.486 RESID 30 (L): -1.708 0.114 ----- 0.117 1.262 -0.087 RESID 31 (I): -3.231 0.062 ----- -0.716 -1.419 0.669 RESID 32 (P): ----- 0.292 0.167 1.108 0.287 ----- RESID 33 (K): -5.622 0.144 -0.513 0.187 0.821 -0.600 RESID 34 (I): -5.273 0.396 -0.862 -2.116 0.790 0.083 RESID 35 (A): 4.371 0.175 ----- 0.242 0.167 1.428 RESID 36 (P): ----- 0.481 0.576 -0.389 -0.468 ----- RESID 37 (Q): -0.253 0.136 1.393 -0.370 0.047 0.174 RESID 38 (A): 2.873 -0.119 0.846 0.658 -0.245 0.654 RESID 39 (V): 1.711 -0.035 -2.709 1.061 -0.093 0.368 RESID 40 (K): -0.972 0.329 0.733 -1.359 0.694 0.106 RESID 41 (C): -3.205 0.199 -1.591 -2.277 0.064 -0.120 RESID 42 (A): -3.561 0.388 -0.569 0.036 2.268 0.252 RESID 43 (E): -2.891 -0.052 ----- -0.500 0.373 0.637 RESID 44 (I): ----- -0.507 -0.049 1.284 -0.535 ----- RESID 45 (L): 0.383 0.275 -0.071 -1.349 -0.048 0.277 RESID 46 (E): 2.853 0.138 -0.799 -0.027 0.536 0.187 RESID 47 (G): 0.019 ----- -0.224 -1.086 ----- -0.155 RESID 48 (D): -5.262 0.441 1.456 -1.902 2.234 -0.471 RESID 49 (G): 7.547 ----- 0.880 0.123 ----- 0.250 RESID 50 (G): -0.257 ----- ----- 0.542 ----- 0.132 RESID 51 (P): ----- -0.368 -0.034 1.732 0.046 ----- RESID 52 (G): 0.033 ----- -0.146 -0.854 ----- 0.401 RESID 53 (T): 2.964 -0.023 -0.204 1.321 -0.231 0.519 RESID 54 (I): -0.286 0.606 0.341 1.527 1.053 0.107 RESID 55 (K): 1.534 0.060 -1.479 -0.597 0.428 0.391 RESID 56 (K): -0.835 0.374 0.716 -0.765 0.307 0.380 RESID 57 (I): 4.133 0.272 0.221 0.379 -1.561 0.117 RESID 58 (T): -0.266 0.305 0.900 -0.018 0.595 0.547 RESID 59 (F): -1.705 0.094 -0.881 -0.151 -0.312 -0.598 RESID 60 (G): -7.356 ----- 0.024 0.597 ----- -0.216 RESID 61 (E): -3.137 0.112 ----- -1.217 1.055 -0.328 RESID 62 (G): 4.594 ----- ----- 1.827 ----- 1.132 RESID 66 (G): ----- ----- 4.638 0.034 ----- ----- RESID 67 (Y): -5.304 -0.158 1.710 -0.340 -0.255 0.162 RESID 68 (V): -5.248 0.060 0.820 0.115 1.020 -0.180 RESID 69 (K): -5.004 0.383 0.047 0.951 1.150 -0.480 RESID 70 (H): 0.953 1.053 0.820 -4.100 2.992 0.416 RESID 71 (K): -1.256 -0.120 0.580 0.181 -0.552 0.113 RESID 72 (I): 1.664 -0.357 -0.338 1.650 -1.417 0.788 RESID 73 (H): 2.049 0.454 1.065 -0.963 0.140 0.775 RESID 74 (S): -0.978 0.124 0.358 0.121 2.065 0.628 RESID 75 (I): 5.454 -0.146 -0.103 2.451 -0.566 0.484 RESID 76 (D): 1.005 -0.012 0.698 -1.050 -0.117 -0.084 RESID 77 (K): -1.092 0.253 -1.616 -2.375 0.327 0.241 RESID 78 (V): 1.121 0.123 -0.193 -0.503 0.734 0.051 RESID 79 (N): -0.521 -0.174 -0.711 -0.294 1.330 -0.352 RESID 80 (H): 1.606 ----- -0.075 -0.292 0.438 0.004 RESID 81 (T): -4.220 0.568 0.037 -1.917 0.157 0.026 RESID 82 (Y): -3.283 0.778 0.660 -1.842 0.383 -0.408 RESID 83 (S): -0.497 0.737 0.714 0.433 0.414 1.133 RESID 84 (Y): -0.106 0.296 -0.521 0.207 -0.549 0.134 RESID 85 (S): -0.078 0.344 0.419 0.315 -1.423 -0.179 RESID 86 (L): 5.219 0.356 -0.677 1.720 0.109 0.998 RESID 87 (I): -10.825 0.908 -0.222 -1.119 1.783 -0.504 RESID 88 (E): 5.345 -0.009 -0.605 1.612 1.432 0.131 RESID 89 (G): 3.735 ----- 0.406 1.302 ----- 0.614 RESID 90 (D): -0.893 0.179 -0.720 -0.713 0.711 -0.222 RESID 91 (A): -1.359 0.110 -1.011 -1.001 0.610 -0.273 RESID 92 (L): -0.891 0.249 -0.832 -2.004 -2.166 0.361 RESID 93 (S): 4.460 0.538 -1.373 -2.034 1.686 -0.294 RESID 94 (E): -0.463 0.087 -0.206 0.324 -0.478 0.018 RESID 95 (N): -2.081 0.106 -0.885 -0.617 0.140 0.247 RESID 96 (I): 0.691 0.044 ----- -0.347 -0.245 0.204 RESID 97 (E): 1.722 0.291 ----- 0.936 1.876 -0.346 RESID 98 (K): ----- 0.258 -3.190 -1.626 1.833 ----- RESID 99 (I): 0.369 0.268 0.274 0.152 0.366 -0.518 RESID 100 (D): 1.844 0.225 0.425 0.324 0.524 0.529 RESID 101 (Y): -2.963 0.393 0.565 0.625 0.096 0.474 RESID 102 (E): 1.033 0.319 -0.185 0.387 -1.157 -0.161 RESID 103 (T): 4.956 0.473 -0.122 0.178 0.007 0.192 RESID 104 (K): -0.157 0.349 0.117 0.287 -0.302 0.288 RESID 105 (L): -2.420 0.593 0.018 0.830 0.607 0.011 RESID 106 (V): -0.211 0.116 1.070 -0.116 -0.728 0.105 RESID 107 (S): 2.450 0.052 0.298 2.321 -1.750 0.570 RESID 108 (A): 3.833 -0.341 ----- 0.849 0.122 0.005 RESID 109 (P): ----- 0.139 ----- -1.128 0.718 ----- RESID 110 (H): ----- 0.298 -0.149 -1.256 -0.786 ----- RESID 111 (G): 0.805 ----- 0.192 0.063 ----- -0.180 RESID 112 (G): -1.090 ----- 1.043 0.185 ----- -0.318 RESID 113 (T): 3.531 0.424 -0.211 1.185 1.840 1.139 RESID 114 (I): -0.460 0.365 0.069 0.075 1.230 0.375 RESID 115 (I): 0.619 -0.298 0.081 1.517 -1.977 -0.078 RESID 116 (K): -1.206 -0.034 0.609 0.152 0.009 0.380 RESID 117 (T): -1.678 0.364 0.696 -0.288 0.475 -0.193 RESID 118 (T): 1.478 -0.142 0.543 0.196 0.044 0.727 RESID 119 (S): 3.428 0.303 0.796 -0.813 1.178 0.486 RESID 120 (K): -2.199 0.784 1.184 -0.785 0.334 1.610 RESID 121 (Y): 3.377 ----- ----- 1.165 -0.188 1.307 RESID 122 (H): ----- ----- -0.475 ----- ----- ----- RESID 123 (T): 12.643 0.810 0.498 0.005 0.004 0.546 RESID 124 (K): -2.997 0.481 -0.708 -3.456 1.080 0.228 RESID 125 (G): 5.011 ----- -0.493 -0.370 ----- -0.379 RESID 126 (D): 1.386 -0.067 -1.224 0.951 -0.006 0.409 RESID 127 (V): -0.772 0.558 -0.865 -3.509 2.085 -0.494 RESID 128 (E): 9.766 -0.008 0.641 -1.602 1.024 0.271 RESID 129 (I): 2.878 -0.387 1.521 -0.027 -4.265 -0.744 RESID 130 (K): 4.715 -0.192 1.024 0.830 -0.450 0.172 RESID 131 (E): -2.285 -0.038 0.576 -0.697 -0.373 -0.250 RESID 132 (E): 0.425 -0.023 -0.420 0.328 -0.182 0.319 RESID 133 (H): 0.715 0.179 0.498 0.776 1.427 -0.013 RESID 134 (V): 0.957 0.161 1.883 -0.714 0.830 -0.643 RESID 135 (K): 1.109 0.044 -0.154 -0.386 -0.203 0.014 RESID 136 (A): 0.547 0.078 1.401 0.044 -0.544 0.075 RESID 137 (G): -1.092 ----- 0.909 0.208 ----- 0.018 RESID 138 (K): 1.634 0.097 -0.040 -0.086 0.074 0.148 RESID 139 (E): 0.681 0.114 0.850 -0.299 -0.239 0.330 RESID 140 (K): 0.037 0.186 0.347 -0.183 -0.094 -0.119 RESID 141 (A): 1.058 -0.079 -0.124 -0.033 0.064 -0.088 RESID 142 (A): -0.293 -0.061 0.398 -0.023 0.252 0.337 RESID 143 (H): 0.377 -0.062 0.166 -0.113 0.524 -0.033 RESID 144 (L): -0.971 0.000 0.318 0.548 -0.641 0.083 RESID 145 (F): -0.809 -0.062 0.071 -0.419 -0.077 0.213 RESID 146 (K): 1.005 0.133 -0.849 -0.991 0.176 0.576 RESID 147 (L): -1.185 0.172 1.667 0.054 0.688 0.687 RESID 148 (I): 1.338 -0.161 -1.280 -0.312 0.099 0.111 RESID 149 (E): 1.991 -0.464 -0.838 1.262 0.063 0.628 RESID 150 (G): -4.530 ----- -0.675 -0.064 ----- 0.072 RESID 151 (Y): -0.193 0.133 0.652 1.512 -1.315 0.141 RESID 152 (L): 1.852 0.281 1.974 0.301 -0.617 0.916 RESID 153 (K): 2.095 -0.003 -0.311 0.309 -0.274 -0.023 RESID 154 (D): -0.036 -0.527 -1.207 -1.142 ----- -0.421 RESID 155 (H): -1.545 0.595 ----- -0.907 -1.470 -0.364 DATA CS_STAT_INFO N RMS: 3.369 ppm Count: 139 Average Difference: 0.142 +/- 3.378 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 159 Average Difference: -0.156 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 131 Average Difference: -0.047 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 149 Average Difference: 0.128 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 135 Average Difference: -0.235 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 139 Average Difference: -0.135 +/- 0.484 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 120.287 -0.377 RESID 3 (V): HA 4.920 4.920 4.153 0.767 RESID 3 (V): CA 61.020 61.020 61.746 -0.726 RESID 3 (V): CB 34.130 34.130 33.396 0.734 RESID 3 (V): H 7.630 7.630 7.900 -0.270 RESID 4 (Y): N 119.930 119.930 124.900 -4.970 RESID 4 (Y): HA 4.670 4.670 4.624 0.046 RESID 4 (Y): C 174.670 174.670 174.869 -0.199 RESID 4 (Y): CA 57.470 57.470 56.730 0.740 RESID 4 (Y): CB 41.270 41.270 40.733 0.537 RESID 4 (Y): H 8.660 8.660 8.526 0.134 RESID 5 (T): N 119.930 119.930 118.859 1.071 RESID 5 (T): HA 5.290 5.290 4.845 0.445 RESID 5 (T): C 173.180 173.180 173.322 -0.142 RESID 5 (T): CA 61.780 61.780 61.268 0.512 RESID 5 (T): CB 70.360 70.360 69.996 0.364 RESID 5 (T): H 8.230 8.230 8.236 -0.006 RESID 6 (Y): N 125.060 125.060 125.295 -0.235 RESID 6 (Y): HA 5.290 5.290 4.783 0.507 RESID 6 (Y): C 174.380 174.380 174.395 -0.015 RESID 6 (Y): CA 57.110 57.110 56.824 0.286 RESID 6 (Y): CB 41.850 41.850 41.360 0.490 RESID 6 (Y): H 9.210 9.210 8.451 0.759 RESID 7 (E): N 122.360 122.360 123.441 -1.081 RESID 7 (E): HA 5.360 5.360 5.108 0.252 RESID 7 (E): C 175.390 175.390 175.555 -0.165 RESID 7 (E): CA 54.980 54.980 54.694 0.286 RESID 7 (E): CB 33.050 33.050 32.712 0.338 RESID 7 (E): H 8.830 8.830 8.818 0.012 RESID 8 (N): N 119.960 119.960 125.241 -5.281 RESID 8 (N): HA 5.100 5.100 5.107 -0.007 RESID 8 (N): CA 52.620 52.620 52.202 0.418 RESID 8 (N): CB 43.210 43.210 42.098 1.112 RESID 8 (N): H 8.800 8.800 9.202 -0.402 RESID 9 (E): N 121.420 121.420 125.129 -3.709 RESID 9 (E): HA 5.600 5.600 5.062 0.538 RESID 9 (E): C 174.590 174.590 175.106 -0.516 RESID 9 (E): CA 54.770 54.770 55.346 -0.576 RESID 9 (E): CB 33.750 33.750 31.636 2.114 RESID 9 (E): H 8.330 8.330 8.722 -0.392 RESID 10 (F): N 121.240 121.240 124.918 -3.678 RESID 10 (F): HA 5.020 5.020 4.781 0.239 RESID 10 (F): C 173.880 173.880 173.551 0.329 RESID 10 (F): CA 55.550 55.550 57.296 -1.746 RESID 10 (F): CB 41.470 41.470 42.949 -1.479 RESID 10 (F): H 8.760 8.760 9.191 -0.431 RESID 11 (T): N 113.110 113.110 117.502 -4.392 RESID 11 (T): HA 5.170 5.170 5.226 -0.056 RESID 11 (T): C 173.530 173.530 173.510 0.020 RESID 11 (T): CA 60.940 60.940 59.957 0.983 RESID 11 (T): CB 71.260 71.260 70.852 0.408 RESID 11 (T): H 8.470 8.470 7.523 0.947 RESID 12 (S): N 115.490 115.490 117.069 -1.579 RESID 12 (S): C 173.530 173.530 172.547 0.983 RESID 12 (S): CA 56.460 56.460 57.126 -0.666 RESID 12 (S): CB 66.320 66.320 66.364 -0.044 RESID 12 (S): H 8.870 8.870 8.877 -0.007 RESID 13 (D): N 126.650 126.650 121.927 4.723 RESID 13 (D): HA 4.740 4.740 4.547 0.193 RESID 13 (D): C 174.520 174.520 176.777 -2.257 RESID 13 (D): CA 55.030 55.030 54.524 0.506 RESID 13 (D): CB 41.000 41.000 41.565 -0.565 RESID 13 (D): H 9.060 9.060 8.721 0.339 RESID 14 (I): N 123.580 123.580 116.157 7.423 RESID 14 (I): HA 4.350 4.350 3.987 0.363 RESID 14 (I): CA 57.390 57.390 61.404 -4.014 RESID 14 (I): CB 37.340 37.340 37.460 -0.120 RESID 14 (I): H 8.470 8.470 8.271 0.199 RESID 15 (P): HA 4.440 4.440 4.688 -0.248 RESID 15 (P): C 177.130 177.130 177.966 -0.836 RESID 15 (P): CA 63.070 63.070 62.549 0.521 RESID 15 (P): CB 33.450 33.450 32.509 0.941 RESID 16 (A): N 126.780 126.780 125.940 0.840 RESID 16 (A): HA 4.000 4.000 3.995 0.005 RESID 16 (A): CA 57.100 57.100 56.994 0.106 RESID 16 (A): CB 16.300 16.300 16.078 0.222 RESID 16 (A): H 8.570 8.570 8.556 0.014 RESID 17 (P): HA 3.900 3.900 4.391 -0.491 RESID 17 (P): C 179.610 179.610 179.196 0.414 RESID 17 (P): CA 66.010 66.010 65.493 0.517 RESID 17 (P): CB 30.900 30.900 31.188 -0.288 RESID 18 (K): N 116.630 116.630 118.843 -2.213 RESID 18 (K): HA 4.140 4.140 4.181 -0.041 RESID 18 (K): CA 59.270 59.270 59.563 -0.293 RESID 18 (K): CB 32.320 32.320 31.871 0.449 RESID 18 (K): H 6.710 6.710 8.035 -1.325 RESID 19 (L): N 118.930 118.930 120.479 -1.549 RESID 19 (L): HA 3.840 3.840 4.224 -0.384 RESID 19 (L): C 178.380 178.380 178.257 0.123 RESID 19 (L): CA 57.430 57.430 56.771 0.659 RESID 19 (L): CB 42.090 42.090 41.854 0.236 RESID 19 (L): H 7.950 7.950 8.342 -0.392 RESID 20 (F): N 118.660 118.660 120.620 -1.960 RESID 20 (F): HA 3.850 3.850 4.083 -0.233 RESID 20 (F): C 177.680 177.680 177.166 0.514 RESID 20 (F): CA 62.880 62.880 62.399 0.481 RESID 20 (F): CB 39.420 39.420 39.101 0.319 RESID 20 (F): H 9.040 9.040 8.607 0.433 RESID 21 (K): N 118.430 118.430 118.845 -0.415 RESID 21 (K): HA 3.770 3.770 3.911 -0.141 RESID 21 (K): C 176.400 176.400 178.771 -2.371 RESID 21 (K): CA 60.160 60.160 59.903 0.257 RESID 21 (K): CB 33.000 33.000 32.333 0.667 RESID 21 (K): H 7.630 7.630 8.130 -0.500 RESID 22 (A): N 118.710 118.710 120.188 -1.478 RESID 22 (A): HA 4.770 4.770 4.439 0.331 RESID 22 (A): C 175.450 175.450 179.051 -3.601 RESID 22 (A): CA 55.540 55.540 54.169 1.371 RESID 22 (A): CB 20.200 20.200 18.155 2.045 RESID 22 (A): H 7.390 7.390 7.636 -0.246 RESID 23 (F): N 109.720 109.720 117.670 -7.950 RESID 23 (F): HA 4.240 4.240 4.136 0.104 RESID 23 (F): C 174.130 174.130 175.578 -1.448 RESID 23 (F): CA 58.320 58.320 60.372 -2.052 RESID 23 (F): CB 40.440 40.440 40.256 0.184 RESID 23 (F): H 8.400 8.400 7.788 0.612 RESID 24 (V): N 113.250 113.250 111.925 1.325 RESID 24 (V): HA 3.320 3.320 3.517 -0.197 RESID 24 (V): C 177.660 177.660 176.442 1.218 RESID 24 (V): CA 63.500 63.500 62.702 0.798 RESID 24 (V): CB 30.880 30.880 32.887 -2.007 RESID 24 (V): H 7.220 7.220 7.460 -0.240 RESID 25 (L): N 116.250 116.250 122.357 -6.107 RESID 25 (L): HA 3.890 3.890 4.039 -0.149 RESID 25 (L): CA 57.910 57.910 57.995 -0.085 RESID 25 (L): CB 41.000 41.000 42.152 -1.152 RESID 25 (L): H 7.180 7.180 8.195 -1.015 RESID 26 (D): N 117.160 117.160 116.298 0.862 RESID 26 (D): HA 5.300 5.300 4.538 0.762 RESID 26 (D): C 177.300 177.300 176.936 0.364 RESID 26 (D): CA 53.170 53.170 53.697 -0.527 RESID 26 (D): CB 42.920 42.920 39.626 3.294 RESID 26 (D): H 8.070 8.070 7.737 0.333 RESID 27 (A): N 123.040 123.040 122.141 0.899 RESID 27 (A): HA 3.760 3.760 3.836 -0.076 RESID 27 (A): C 178.900 178.900 179.049 -0.149 RESID 27 (A): CA 56.040 56.040 54.552 1.488 RESID 27 (A): CB 19.430 19.430 18.577 0.853 RESID 27 (A): H 6.360 6.360 7.005 -0.645 RESID 28 (D): N 115.060 115.060 118.301 -3.241 RESID 28 (D): HA 3.980 3.980 4.161 -0.181 RESID 28 (D): C 175.850 175.850 177.048 -1.198 RESID 28 (D): CA 55.540 55.540 57.381 -1.841 RESID 28 (D): CB 39.640 39.640 40.170 -0.530 RESID 28 (D): H 8.290 8.290 8.336 -0.046 RESID 29 (N): N 113.110 113.110 115.461 -2.351 RESID 29 (N): HA 4.730 4.730 4.648 0.082 RESID 29 (N): C 176.430 176.430 177.329 -0.899 RESID 29 (N): CA 53.610 53.610 54.189 -0.579 RESID 29 (N): CB 40.260 40.260 39.253 1.007 RESID 29 (N): H 7.360 7.360 7.424 -0.064 RESID 30 (L): N 120.630 120.630 122.228 -1.598 RESID 30 (L): HA 4.020 4.020 4.124 -0.104 RESID 30 (L): CA 57.800 57.800 57.411 0.389 RESID 30 (L): CB 42.780 42.780 41.365 1.415 RESID 30 (L): H 8.320 8.320 8.540 -0.220 RESID 31 (I): N 116.170 116.170 119.593 -3.423 RESID 31 (I): HA 3.650 3.650 3.616 0.034 RESID 31 (I): CA 66.800 66.800 67.423 -0.623 RESID 31 (I): CB 33.910 33.910 35.212 -1.302 RESID 31 (I): H 8.140 8.140 8.377 -0.237 RESID 32 (P): HA 4.520 4.520 4.201 0.319 RESID 32 (P): C 177.680 177.680 177.763 -0.083 RESID 32 (P): CA 65.520 65.520 64.428 1.092 RESID 32 (P): CB 31.520 31.520 31.172 0.348 RESID 33 (K): N 112.410 112.410 117.691 -5.281 RESID 33 (K): HA 4.150 4.150 4.102 0.048 RESID 33 (K): C 178.220 178.220 178.878 -0.658 RESID 33 (K): CA 58.290 58.290 57.549 0.741 RESID 33 (K): CB 32.910 32.910 31.896 1.014 RESID 33 (K): H 6.880 6.880 7.423 -0.543 RESID 34 (I): N 112.260 112.260 117.100 -4.840 RESID 34 (I): HA 4.320 4.320 4.122 0.198 RESID 34 (I): C 175.920 175.920 176.835 -0.915 RESID 34 (I): CA 61.820 61.820 63.850 -2.030 RESID 34 (I): CB 39.350 39.350 38.501 0.849 RESID 34 (I): H 7.560 7.560 7.535 0.025 RESID 35 (A): N 124.420 124.420 120.356 4.064 RESID 35 (A): HA 4.970 4.970 4.798 0.172 RESID 35 (A): CA 50.360 50.360 50.280 0.080 RESID 35 (A): CB 19.260 19.260 18.915 0.345 RESID 35 (A): H 8.820 8.820 7.413 1.407 RESID 36 (P): HA 4.730 4.730 4.326 0.404 RESID 36 (P): C 177.890 177.890 177.886 0.004 RESID 36 (P): CA 64.240 64.240 64.689 -0.449 RESID 36 (P): CB 31.680 31.680 32.507 -0.827 RESID 37 (Q): N 115.580 115.580 118.475 -2.895 RESID 37 (Q): HA 4.250 4.250 4.160 0.090 RESID 37 (Q): C 177.740 177.740 176.803 0.937 RESID 37 (Q): CA 57.310 57.310 58.080 -0.770 RESID 37 (Q): CB 27.520 27.520 27.856 -0.336 RESID 37 (Q): H 8.660 8.660 8.397 0.263 RESID 38 (A): N 123.250 123.250 120.417 2.833 RESID 38 (A): HA 4.390 4.390 4.449 -0.059 RESID 38 (A): C 177.850 177.850 177.493 0.357 RESID 38 (A): CA 53.500 53.500 53.514 -0.014 RESID 38 (A): CB 19.830 19.830 19.271 0.559 RESID 38 (A): H 8.030 8.030 7.985 0.045 RESID 39 (V): N 117.330 117.330 114.822 2.508 RESID 39 (V): HA 4.130 4.130 4.155 -0.025 RESID 39 (V): C 172.750 172.750 174.259 -1.509 RESID 39 (V): CA 62.450 62.450 60.412 2.038 RESID 39 (V): CB 32.630 32.630 35.067 -2.437 RESID 39 (V): H 7.660 7.660 7.252 0.408 RESID 40 (K): N 125.270 125.270 125.362 -0.092 RESID 40 (K): HA 4.460 4.460 4.228 0.232 RESID 40 (K): C 177.240 177.240 176.189 1.051 RESID 40 (K): CA 57.450 57.450 58.145 -0.695 RESID 40 (K): CB 34.000 34.000 33.620 0.380 RESID 40 (K): H 8.910 8.910 8.241 0.669 RESID 41 (C): N 112.210 112.210 114.116 -1.906 RESID 41 (C): HA 4.560 4.560 4.553 0.007 RESID 41 (C): C 170.900 170.900 172.619 -1.719 RESID 41 (C): CA 57.020 57.020 57.643 -0.623 RESID 41 (C): CB 29.800 29.800 29.724 0.076 RESID 41 (C): H 7.680 7.680 7.642 0.038 RESID 42 (A): N 125.620 125.620 125.110 0.510 RESID 42 (A): HA 5.220 5.220 4.649 0.571 RESID 42 (A): C 175.690 175.690 176.305 -0.615 RESID 42 (A): CA 50.980 50.980 51.201 -0.221 RESID 42 (A): CB 22.000 22.000 19.406 2.594 RESID 42 (A): H 8.700 8.700 8.665 0.035 RESID 43 (E): N 120.730 120.730 124.673 -3.943 RESID 43 (E): HA 4.660 4.660 4.626 0.034 RESID 43 (E): CA 54.370 54.370 54.533 -0.163 RESID 43 (E): CB 34.120 34.120 32.801 1.319 RESID 43 (E): H 8.810 8.810 8.820 -0.010 RESID 44 (I): HA 4.040 4.040 4.461 -0.421 RESID 44 (I): C 176.190 176.190 176.225 -0.035 RESID 44 (I): CA 61.990 61.990 60.631 1.359 RESID 44 (I): CB 37.780 37.780 38.402 -0.622 RESID 45 (L): N 129.030 129.030 128.840 0.190 RESID 45 (L): HA 4.450 4.450 4.184 0.266 RESID 45 (L): C 177.270 177.270 177.259 0.011 RESID 45 (L): CA 56.010 56.010 57.435 -1.425 RESID 45 (L): CB 42.480 42.480 42.490 -0.010 RESID 45 (L): H 9.090 9.090 8.781 0.309 RESID 46 (E): N 116.640 116.640 113.938 2.702 RESID 46 (E): HA 4.610 4.610 4.539 0.071 RESID 46 (E): C 174.840 174.840 176.230 -1.390 RESID 46 (E): CA 55.610 55.610 55.620 -0.010 RESID 46 (E): CB 33.570 33.570 33.295 0.275 RESID 46 (E): H 7.700 7.700 7.526 0.174 RESID 47 (G): N 110.230 110.230 110.056 0.174 RESID 47 (G): C 173.630 173.630 173.847 -0.217 RESID 47 (G): CA 44.680 44.680 45.683 -1.003 RESID 47 (G): H 8.620 8.620 8.693 -0.073 RESID 48 (D): N 115.220 115.220 120.648 -5.428 RESID 48 (D): HA 4.770 4.770 4.357 0.413 RESID 48 (D): C 177.340 177.340 175.902 1.438 RESID 48 (D): CA 52.920 52.920 54.847 -1.927 RESID 48 (D): CB 41.680 41.680 39.320 2.360 RESID 48 (D): H 7.960 7.960 8.447 -0.487 RESID 49 (G): N 110.900 110.900 103.448 7.452 RESID 49 (G): C 174.750 174.750 173.862 0.888 RESID 49 (G): CA 45.310 45.310 45.177 0.133 RESID 49 (G): H 8.750 8.750 8.488 0.262 RESID 50 (G): N 107.020 107.020 107.784 -0.764 RESID 50 (G): CA 43.600 43.600 42.859 0.741 RESID 50 (G): H 8.300 8.300 8.222 0.078 RESID 51 (P): HA 3.960 3.960 4.229 -0.269 RESID 51 (P): C 176.780 176.780 177.842 -1.062 RESID 51 (P): CA 65.000 65.000 63.050 1.950 RESID 51 (P): CB 31.870 31.870 32.002 -0.131 RESID 52 (G): N 114.320 114.320 113.405 0.915 RESID 52 (G): C 174.170 174.170 174.152 0.018 RESID 52 (G): CA 44.680 44.680 45.647 -0.967 RESID 52 (G): H 9.240 9.240 8.748 0.492 RESID 53 (T): N 118.900 118.900 115.672 3.228 RESID 53 (T): HA 4.660 4.660 4.594 0.066 RESID 53 (T): C 173.510 173.510 174.199 -0.689 RESID 53 (T): CA 64.580 64.580 62.833 1.747 RESID 53 (T): CB 70.070 70.070 69.979 0.091 RESID 53 (T): H 7.910 7.910 7.406 0.504 RESID 54 (I): N 124.830 124.830 125.947 -1.117 RESID 54 (I): HA 5.310 5.310 4.547 0.763 RESID 54 (I): C 175.260 175.260 174.777 0.483 RESID 54 (I): CA 59.870 59.870 60.653 -0.783 RESID 54 (I): CB 39.450 39.450 39.575 -0.125 RESID 54 (I): H 8.550 8.550 8.628 -0.078 RESID 55 (K): N 126.970 126.970 126.498 0.472 RESID 55 (K): HA 5.300 5.300 5.213 0.087 RESID 55 (K): C 173.950 173.950 175.394 -1.444 RESID 55 (K): CA 53.830 53.830 54.435 -0.605 RESID 55 (K): CB 36.730 36.730 36.012 0.718 RESID 55 (K): H 9.400 9.400 9.265 0.135 RESID 56 (K): N 124.220 124.220 124.464 -0.244 RESID 56 (K): HA 5.280 5.280 4.749 0.531 RESID 56 (K): C 175.230 175.230 174.417 0.813 RESID 56 (K): CA 54.790 54.790 55.679 -0.889 RESID 56 (K): CB 36.060 36.060 35.945 0.115 RESID 56 (K): H 9.360 9.360 9.217 0.143 RESID 57 (I): N 132.380 132.380 128.672 3.708 RESID 57 (I): HA 4.640 4.640 4.393 0.247 RESID 57 (I): C 174.840 174.840 174.749 0.091 RESID 57 (I): CA 60.480 60.480 60.168 0.312 RESID 57 (I): CB 39.270 39.270 40.948 -1.678 RESID 57 (I): H 9.240 9.240 9.381 -0.141 RESID 58 (T): N 122.310 122.310 122.145 0.165 RESID 58 (T): HA 5.180 5.180 4.766 0.414 RESID 58 (T): C 174.260 174.260 173.308 0.952 RESID 58 (T): CA 61.720 61.720 61.317 0.403 RESID 58 (T): CB 70.640 70.640 70.017 0.623 RESID 58 (T): H 8.720 8.720 8.230 0.490 RESID 59 (F): N 124.570 124.570 126.060 -1.490 RESID 59 (F): HA 5.020 5.020 4.786 0.234 RESID 59 (F): C 174.510 174.510 176.686 -2.176 RESID 59 (F): CA 56.450 56.450 57.833 -1.383 RESID 59 (F): CB 41.010 41.010 40.180 0.830 RESID 59 (F): H 8.570 8.570 8.316 0.254 RESID 60 (G): N 104.600 104.600 110.870 -6.270 RESID 60 (G): C 173.500 173.500 173.594 -0.094 RESID 60 (G): CA 44.830 44.830 44.235 0.595 RESID 60 (G): H 7.800 7.800 8.511 -0.711 RESID 61 (E): N 119.400 119.400 118.929 0.471 RESID 61 (E): HA 4.110 4.110 4.337 -0.227 RESID 61 (E): CA 56.800 56.800 58.062 -1.262 RESID 61 (E): CB 30.940 30.940 30.207 0.733 RESID 61 (E): H 8.290 8.290 8.497 -0.207 RESID 62 (G): N 110.940 110.940 110.434 0.506 RESID 62 (G): CA 46.200 46.200 44.592 1.608 RESID 62 (G): H 8.870 8.870 7.691 1.179 RESID 66 (G): C 176.930 176.930 171.969 4.961 RESID 66 (G): CA 45.080 45.080 45.423 -0.343 RESID 67 (Y): N 115.490 115.490 116.824 -1.334 RESID 67 (Y): HA 5.580 5.580 5.464 0.116 RESID 67 (Y): C 175.470 175.470 173.450 2.020 RESID 67 (Y): CA 55.920 55.920 56.589 -0.669 RESID 67 (Y): CB 41.720 41.720 41.423 0.297 RESID 67 (Y): H 8.110 8.110 7.909 0.201 RESID 68 (V): N 111.980 111.980 121.921 -9.941 RESID 68 (V): HA 5.020 5.020 4.663 0.357 RESID 68 (V): C 175.480 175.480 174.949 0.531 RESID 68 (V): CA 59.500 59.500 61.201 -1.701 RESID 68 (V): CB 36.460 36.460 36.171 0.289 RESID 68 (V): H 8.840 8.840 8.725 0.115 RESID 69 (K): N 118.430 118.430 122.642 -4.212 RESID 69 (K): HA 5.700 5.700 5.123 0.577 RESID 69 (K): C 175.740 175.740 174.980 0.760 RESID 69 (K): CA 55.370 55.370 54.727 0.642 RESID 69 (K): CB 36.580 36.580 36.044 0.536 RESID 69 (K): H 8.590 8.590 9.177 -0.587 RESID 70 (H): N 122.590 122.590 121.159 1.431 RESID 70 (H): HA 6.190 6.190 5.401 0.789 RESID 70 (H): C 174.590 174.590 173.569 1.021 RESID 70 (H): CA 51.840 51.840 55.331 -3.491 RESID 70 (H): CB 36.010 36.010 33.736 2.274 RESID 70 (H): H 9.160 9.160 8.732 0.428 RESID 71 (K): N 122.760 122.760 123.459 -0.699 RESID 71 (K): HA 5.490 5.490 5.543 -0.053 RESID 71 (K): C 175.500 175.500 174.791 0.709 RESID 71 (K): CA 54.040 54.040 53.896 0.144 RESID 71 (K): CB 35.870 35.870 36.458 -0.588 RESID 71 (K): H 9.460 9.460 9.349 0.111 RESID 72 (I): N 127.870 127.870 126.280 1.590 RESID 72 (I): HA 3.880 3.880 4.232 -0.352 RESID 72 (I): C 175.430 175.430 175.898 -0.468 RESID 72 (I): CA 62.400 62.400 60.739 1.661 RESID 72 (I): CB 38.040 38.040 39.264 -1.224 RESID 72 (I): H 9.320 9.320 8.863 0.457 RESID 73 (H): N 127.690 127.690 126.895 0.795 RESID 73 (H): HA 5.120 5.120 4.621 0.499 RESID 73 (H): C 176.240 176.240 174.903 1.337 RESID 73 (H): CA 56.970 56.970 57.657 -0.687 RESID 73 (H): CB 31.940 31.940 31.647 0.293 RESID 73 (H): H 9.080 9.080 8.318 0.762 RESID 74 (S): N 110.900 110.900 111.118 -0.218 RESID 74 (S): HA 4.760 4.760 4.644 0.116 RESID 74 (S): C 172.620 172.620 172.172 0.448 RESID 74 (S): CA 57.880 57.880 57.651 0.229 RESID 74 (S): CB 66.790 66.790 64.956 1.834 RESID 74 (S): H 8.180 8.180 7.597 0.583 RESID 75 (I): N 123.780 123.780 115.989 7.791 RESID 75 (I): HA 4.680 4.680 4.941 -0.261 RESID 75 (I): C 174.010 174.010 174.628 -0.618 RESID 75 (I): CA 62.140 62.140 59.772 2.368 RESID 75 (I): CB 41.310 41.310 42.299 -0.989 RESID 75 (I): H 8.730 8.730 8.320 0.410 RESID 76 (D): N 127.280 127.280 126.422 0.858 RESID 76 (D): HA 5.080 5.080 5.038 0.042 RESID 76 (D): C 176.680 176.680 175.971 0.709 RESID 76 (D): CA 52.130 52.130 53.169 -1.039 RESID 76 (D): CB 41.550 41.550 41.297 0.253 RESID 76 (D): H 9.110 9.110 8.993 0.117 RESID 77 (K): N 122.400 122.400 122.565 -0.165 RESID 77 (K): HA 3.980 3.980 3.628 0.352 RESID 77 (K): C 175.980 175.980 176.927 -0.947 RESID 77 (K): CA 57.420 57.420 59.287 -1.867 RESID 77 (K): CB 32.780 32.780 32.412 0.368 RESID 77 (K): H 8.890 8.890 8.620 0.270 RESID 78 (V): N 119.300 119.300 115.893 3.407 RESID 78 (V): HA 3.660 3.660 3.567 0.093 RESID 78 (V): C 176.290 176.290 176.264 0.026 RESID 78 (V): CA 64.420 64.420 64.145 0.275 RESID 78 (V): CB 32.100 32.100 31.459 0.641 RESID 78 (V): H 8.110 8.110 7.969 0.141 RESID 79 (N): N 114.400 114.400 114.313 0.087 RESID 79 (N): HA 4.480 4.480 4.589 -0.109 RESID 79 (N): C 173.670 173.670 174.920 -1.250 RESID 79 (N): CA 52.540 52.540 52.953 -0.413 RESID 79 (N): CB 39.090 39.090 38.166 0.924 RESID 79 (N): H 7.700 7.700 7.964 -0.264 RESID 80 (H): N 115.530 115.530 113.640 1.890 RESID 80 (H): C 173.450 173.450 173.010 0.440 RESID 80 (H): CA 56.530 56.530 56.873 -0.343 RESID 80 (H): CB 27.200 27.200 26.377 0.823 RESID 80 (H): H 6.980 6.980 7.226 -0.246 RESID 81 (T): N 109.600 109.600 113.370 -3.770 RESID 81 (T): HA 5.730 5.730 4.956 0.774 RESID 81 (T): C 172.980 172.980 172.747 0.233 RESID 81 (T): CA 60.190 60.190 61.920 -1.730 RESID 81 (T): CB 71.740 71.740 71.828 -0.088 RESID 81 (T): H 7.990 7.990 7.584 0.406 RESID 82 (Y): N 125.000 125.000 128.198 -3.198 RESID 82 (Y): HA 5.700 5.700 5.085 0.615 RESID 82 (Y): C 173.600 173.600 173.222 0.378 RESID 82 (Y): CA 55.330 55.330 56.960 -1.630 RESID 82 (Y): CB 42.810 42.810 42.128 0.682 RESID 82 (Y): H 9.300 9.300 9.392 -0.092 RESID 83 (S): N 121.820 121.820 123.823 -2.003 RESID 83 (S): HA 5.670 5.670 4.976 0.694 RESID 83 (S): C 173.490 173.490 172.731 0.759 RESID 83 (S): CA 56.420 56.420 57.194 -0.775 RESID 83 (S): CB 65.520 65.520 65.292 0.228 RESID 83 (S): H 9.090 9.090 8.046 1.044 RESID 84 (Y): N 122.970 122.970 122.561 0.409 RESID 84 (Y): HA 5.230 5.230 5.227 0.003 RESID 84 (Y): C 172.530 172.530 173.097 -0.567 RESID 84 (Y): CA 56.420 56.420 56.055 0.365 RESID 84 (Y): CB 40.950 40.950 41.696 -0.746 RESID 84 (Y): H 8.790 8.790 8.953 -0.163 RESID 85 (S): N 114.200 114.200 113.136 1.064 RESID 85 (S): HA 5.700 5.700 5.214 0.486 RESID 85 (S): C 173.180 173.180 172.623 0.557 RESID 85 (S): CA 57.510 57.510 57.111 0.398 RESID 85 (S): CB 65.940 65.940 67.021 -1.081 RESID 85 (S): H 9.350 9.350 9.436 -0.086 RESID 86 (L): N 128.880 128.880 122.962 5.918 RESID 86 (L): HA 5.230 5.230 4.851 0.379 RESID 86 (L): C 176.230 176.230 176.332 -0.102 RESID 86 (L): CA 55.590 55.590 53.861 1.729 RESID 86 (L): CB 44.150 44.150 43.919 0.231 RESID 86 (L): H 9.900 9.900 8.879 1.021 RESID 87 (I): N 115.900 115.900 125.953 -10.053 RESID 87 (I): HA 4.930 4.930 4.056 0.874 RESID 87 (I): C 176.080 176.080 175.975 0.105 RESID 87 (I): CA 61.270 61.270 63.651 -2.381 RESID 87 (I): CB 39.830 39.830 39.069 0.761 RESID 87 (I): H 8.180 8.180 8.809 -0.629 RESID 88 (E): N 121.920 121.920 118.519 3.401 RESID 88 (E): HA 4.510 4.510 4.515 -0.005 RESID 88 (E): C 174.020 174.020 175.273 -1.253 RESID 88 (E): CA 57.040 57.040 55.072 1.968 RESID 88 (E): CB 34.970 34.970 32.485 2.485 RESID 88 (E): H 7.650 7.650 7.787 -0.137 RESID 89 (G): N 111.650 111.650 107.230 4.420 RESID 89 (G): C 173.800 173.800 173.235 0.565 RESID 89 (G): CA 44.950 44.950 44.791 0.159 RESID 89 (G): H 8.830 8.830 8.054 0.776 RESID 90 (D): N 119.650 119.650 121.351 -1.701 RESID 90 (D): HA 4.360 4.360 4.312 0.048 RESID 90 (D): C 176.570 176.570 178.127 -1.557 RESID 90 (D): CA 57.040 57.040 57.046 -0.006 RESID 90 (D): CB 41.280 41.280 40.764 0.516 RESID 90 (D): H 8.430 8.430 8.601 -0.171 RESID 91 (A): N 118.530 118.530 120.400 -1.870 RESID 91 (A): HA 4.240 4.240 4.186 0.054 RESID 91 (A): C 177.740 177.740 178.824 -1.084 RESID 91 (A): CA 53.210 53.210 54.320 -1.110 RESID 91 (A): CB 19.310 19.310 18.560 0.750 RESID 91 (A): H 7.810 7.810 8.295 -0.485 RESID 92 (L): N 117.330 117.330 116.694 0.636 RESID 92 (L): HA 4.460 4.460 4.201 0.259 RESID 92 (L): C 176.210 176.210 177.412 -1.202 RESID 92 (L): CA 54.020 54.020 55.226 -1.206 RESID 92 (L): CB 40.210 40.210 42.151 -1.941 RESID 92 (L): H 7.600 7.600 7.419 0.181 RESID 93 (S): N 115.780 115.780 112.179 3.601 RESID 93 (S): HA 4.620 4.620 4.088 0.532 RESID 93 (S): C 173.970 173.970 174.174 -0.204 RESID 93 (S): CA 57.730 57.730 59.962 -2.232 RESID 93 (S): CB 64.920 64.920 63.497 1.423 RESID 93 (S): H 7.910 7.910 7.661 0.249 RESID 94 (E): N 119.400 119.400 119.542 -0.142 RESID 94 (E): HA 4.160 4.160 4.248 -0.088 RESID 94 (E): C 176.570 176.570 176.665 -0.095 RESID 94 (E): CA 58.700 58.700 57.020 1.679 RESID 94 (E): CB 29.210 29.210 29.564 -0.354 RESID 94 (E): H 8.850 8.850 8.718 0.132 RESID 95 (N): N 113.460 113.460 117.673 -4.213 RESID 95 (N): HA 4.800 4.800 4.913 -0.113 RESID 95 (N): C 174.070 174.070 174.407 -0.337 RESID 95 (N): CA 54.120 54.120 53.578 0.542 RESID 95 (N): CB 39.350 39.350 41.030 -1.680 RESID 95 (N): H 8.290 8.290 7.647 0.643 RESID 96 (I): N 120.610 120.610 120.072 0.538 RESID 96 (I): HA 4.190 4.190 4.257 -0.067 RESID 96 (I): CA 60.930 60.930 60.759 0.171 RESID 96 (I): CB 38.870 38.870 39.606 -0.736 RESID 96 (I): H 7.770 7.770 7.817 -0.047 RESID 97 (E): N 126.670 126.670 124.790 1.880 RESID 97 (E): HA 4.790 4.790 4.488 0.302 RESID 97 (E): CA 56.200 56.200 55.191 1.009 RESID 97 (E): CB 32.950 32.950 31.017 1.933 RESID 97 (E): H 8.460 8.460 8.557 -0.097 RESID 98 (K): HA 4.710 4.710 4.250 0.460 RESID 98 (K): C 173.650 173.650 176.803 -3.153 RESID 98 (K): CA 55.970 55.970 57.567 -1.597 RESID 98 (K): CB 34.800 34.800 33.011 1.789 RESID 99 (I): N 120.290 120.290 119.858 0.432 RESID 99 (I): HA 4.790 4.790 4.540 0.250 RESID 99 (I): C 174.690 174.690 174.221 0.469 RESID 99 (I): CA 60.300 60.300 60.119 0.181 RESID 99 (I): CB 41.550 41.550 41.596 -0.046 RESID 99 (I): H 7.720 7.720 8.149 -0.429 RESID 100 (D): N 126.970 126.970 125.903 1.067 RESID 100 (D): HA 5.100 5.100 4.866 0.234 RESID 100 (D): C 174.490 174.490 174.163 0.327 RESID 100 (D): CA 52.630 52.630 53.274 -0.644 RESID 100 (D): CB 42.850 42.850 42.815 0.035 RESID 100 (D): H 9.220 9.220 8.408 0.812 RESID 101 (Y): N 120.640 120.640 123.978 -3.338 RESID 101 (Y): HA 5.280 5.280 4.888 0.392 RESID 101 (Y): C 175.740 175.740 174.905 0.835 RESID 101 (Y): CA 56.980 56.980 56.689 0.291 RESID 101 (Y): CB 41.640 41.640 41.650 -0.010 RESID 101 (Y): H 9.140 9.140 8.790 0.350 RESID 102 (E): N 122.040 122.040 121.891 0.149 RESID 102 (E): HA 5.130 5.130 4.876 0.254 RESID 102 (E): C 175.360 175.360 175.570 -0.210 RESID 102 (E): CA 55.870 55.870 55.238 0.632 RESID 102 (E): CB 33.070 33.070 34.101 -1.031 RESID 102 (E): H 8.670 8.670 9.381 -0.711 RESID 103 (T): N 125.840 125.840 119.988 5.852 RESID 103 (T): HA 5.580 5.580 5.023 0.557 RESID 103 (T): C 172.780 172.780 172.997 -0.217 RESID 103 (T): CA 62.150 62.150 61.779 0.371 RESID 103 (T): CB 71.750 71.750 71.534 0.216 RESID 103 (T): H 9.550 9.550 9.232 0.318 RESID 104 (K): N 126.990 126.990 126.993 -0.003 RESID 104 (K): HA 5.240 5.240 4.770 0.470 RESID 104 (K): C 174.300 174.300 173.943 0.357 RESID 104 (K): CA 55.330 55.330 55.081 0.249 RESID 104 (K): CB 35.940 35.940 36.027 -0.087 RESID 104 (K): H 9.430 9.430 8.917 0.513 RESID 105 (L): N 124.700 124.700 127.376 -2.676 RESID 105 (L): HA 5.210 5.210 4.609 0.601 RESID 105 (L): C 175.780 175.780 175.639 0.141 RESID 105 (L): CA 54.620 54.620 54.291 0.329 RESID 105 (L): CB 41.950 41.950 43.578 -1.628 RESID 105 (L): H 8.410 8.410 8.153 0.257 RESID 106 (V): N 123.290 123.290 124.351 -1.061 RESID 106 (V): HA 4.430 4.430 4.358 0.072 RESID 106 (V): C 175.560 175.560 174.503 1.057 RESID 106 (V): CA 60.470 60.470 60.834 -0.364 RESID 106 (V): CB 35.020 35.020 36.302 -1.282 RESID 106 (V): H 9.180 9.180 9.239 -0.059 RESID 107 (S): N 121.800 121.800 119.984 1.816 RESID 107 (S): HA 4.660 4.660 4.651 0.009 RESID 107 (S): C 173.600 173.600 173.610 -0.010 RESID 107 (S): CA 59.860 59.860 56.492 3.368 RESID 107 (S): CB 63.250 63.250 64.747 -1.497 RESID 107 (S): H 8.910 8.910 8.222 0.688 RESID 108 (A): N 129.210 129.210 125.405 3.805 RESID 108 (A): HA 4.630 4.630 4.918 -0.288 RESID 108 (A): CA 49.620 49.620 48.662 0.958 RESID 108 (A): CB 18.800 18.800 18.803 -0.003 RESID 108 (A): H 8.310 8.310 8.320 -0.010 RESID 109 (P): HA 4.420 4.420 4.261 0.159 RESID 109 (P): CA 63.700 63.700 64.665 -0.965 RESID 109 (P): CB 32.200 32.200 31.644 0.556 RESID 110 (H): HA 4.770 4.770 4.436 0.334 RESID 110 (H): C 175.760 175.760 176.221 -0.461 RESID 110 (H): CA 55.390 55.390 56.202 -0.812 RESID 110 (H): CB 29.410 29.410 29.707 -0.297 RESID 111 (G): N 108.720 108.720 105.732 2.988 RESID 111 (G): C 174.390 174.390 174.160 0.230 RESID 111 (G): CA 45.130 45.130 45.217 -0.087 RESID 111 (G): H 7.730 7.730 7.745 -0.015 RESID 112 (G): N 107.670 107.670 109.202 -1.532 RESID 112 (G): C 174.150 174.150 172.964 1.186 RESID 112 (G): CA 44.420 44.420 44.568 -0.148 RESID 112 (G): H 7.600 7.600 8.070 -0.470 RESID 113 (T): N 119.830 119.830 116.008 3.822 RESID 113 (T): HA 5.060 5.060 4.781 0.279 RESID 113 (T): C 173.250 173.250 173.669 -0.419 RESID 113 (T): CA 62.990 62.990 62.292 0.698 RESID 113 (T): CB 72.270 72.270 71.264 1.006 RESID 113 (T): H 9.070 9.070 7.992 1.078 RESID 114 (I): N 127.600 127.600 126.887 0.713 RESID 114 (I): HA 4.510 4.510 4.167 0.343 RESID 114 (I): C 174.370 174.370 174.380 -0.010 RESID 114 (I): CA 61.160 61.160 61.131 0.029 RESID 114 (I): CB 39.970 39.970 39.566 0.404 RESID 114 (I): H 9.490 9.490 9.047 0.443 RESID 115 (I): N 129.200 129.200 126.214 2.986 RESID 115 (I): HA 4.500 4.500 4.841 -0.341 RESID 115 (I): C 175.000 175.000 174.885 0.115 RESID 115 (I): CA 61.400 61.400 59.958 1.442 RESID 115 (I): CB 38.000 38.000 40.510 -2.510 RESID 115 (I): H 9.220 9.220 8.996 0.224 RESID 116 (K): N 127.550 127.550 128.452 -0.902 RESID 116 (K): HA 5.170 5.170 5.445 -0.275 RESID 116 (K): C 176.300 176.300 175.735 0.565 RESID 116 (K): CA 55.370 55.370 54.865 0.504 RESID 116 (K): CB 34.580 34.580 35.064 -0.484 RESID 116 (K): H 9.130 9.130 8.534 0.596 RESID 117 (T): N 120.940 120.940 121.352 -0.412 RESID 117 (T): HA 5.730 5.730 5.283 0.447 RESID 117 (T): C 174.620 174.620 173.865 0.755 RESID 117 (T): CA 60.990 60.990 61.452 -0.462 RESID 117 (T): CB 71.750 71.750 71.126 0.624 RESID 117 (T): H 9.020 9.020 9.184 -0.164 RESID 118 (T): N 125.750 125.750 124.812 0.938 RESID 118 (T): HA 5.170 5.170 5.556 -0.386 RESID 118 (T): C 173.760 173.760 172.909 0.851 RESID 118 (T): CA 61.800 61.800 61.319 0.481 RESID 118 (T): CB 70.720 70.720 71.372 -0.652 RESID 118 (T): H 9.500 9.500 8.865 0.635 RESID 119 (S): N 122.250 122.250 119.550 2.700 RESID 119 (S): HA 5.270 5.270 5.300 -0.030 RESID 119 (S): C 172.960 172.960 172.221 0.739 RESID 119 (S): CA 55.860 55.860 56.453 -0.593 RESID 119 (S): CB 66.720 66.720 65.308 1.412 RESID 119 (S): H 9.410 9.410 8.654 0.756 RESID 120 (K): N 124.120 124.120 124.444 -0.324 RESID 120 (K): HA 5.240 5.240 4.536 0.704 RESID 120 (K): C 174.780 174.780 174.604 0.176 RESID 120 (K): CA 54.830 54.830 54.380 0.450 RESID 120 (K): CB 36.160 36.160 36.342 -0.182 RESID 120 (K): H 9.150 9.150 8.477 0.673 RESID 121 (Y): N 126.500 126.500 121.042 5.458 RESID 121 (Y): CA 58.000 58.000 57.122 0.878 RESID 121 (Y): CB 40.200 40.200 40.626 -0.426 RESID 121 (Y): H 9.800 9.800 8.676 1.124 RESID 122 (H): C 174.670 174.670 174.931 -0.261 RESID 123 (T): N 125.750 125.750 113.122 12.628 RESID 123 (T): HA 5.400 5.400 4.645 0.755 RESID 123 (T): C 174.460 174.460 174.453 0.007 RESID 123 (T): CA 60.230 60.230 60.297 -0.067 RESID 123 (T): CB 71.260 71.260 71.002 0.258 RESID 123 (T): H 8.920 8.920 8.433 0.487 RESID 124 (K): N 121.170 121.170 123.216 -2.046 RESID 124 (K): HA 4.760 4.760 4.408 0.352 RESID 124 (K): C 176.450 176.450 176.884 -0.434 RESID 124 (K): CA 55.510 55.510 58.574 -3.064 RESID 124 (K): CB 33.900 33.900 32.897 1.003 RESID 124 (K): H 8.590 8.590 8.508 0.082 RESID 125 (G): N 110.070 110.070 106.548 3.522 RESID 125 (G): C 173.620 173.620 173.494 0.126 RESID 125 (G): CA 45.270 45.270 45.631 -0.361 RESID 125 (G): H 8.390 8.390 8.201 0.189 RESID 126 (D): N 120.070 120.070 121.258 -1.188 RESID 126 (D): HA 4.670 4.670 4.745 -0.075 RESID 126 (D): C 175.580 175.580 176.190 -0.610 RESID 126 (D): CA 54.290 54.290 53.802 0.488 RESID 126 (D): CB 40.360 40.360 40.907 -0.548 RESID 126 (D): H 8.440 8.440 8.444 -0.004 RESID 127 (V): N 119.620 119.620 120.176 -0.556 RESID 127 (V): HA 4.240 4.240 4.000 0.240 RESID 127 (V): C 174.610 174.610 174.954 -0.344 RESID 127 (V): CA 61.230 61.230 62.691 -1.461 RESID 127 (V): CB 34.250 34.250 32.401 1.849 RESID 127 (V): H 7.620 7.620 7.665 -0.045 RESID 128 (E): N 125.030 125.030 125.689 -0.659 RESID 128 (E): HA 4.130 4.130 4.650 -0.520 RESID 128 (E): C 175.680 175.680 175.547 0.133 RESID 128 (E): CA 55.540 55.540 55.204 0.336 RESID 128 (E): CB 30.790 30.790 31.861 -1.071 RESID 128 (E): H 8.330 8.330 8.341 -0.011 RESID 129 (I): N 124.070 124.070 120.376 3.694 RESID 129 (I): HA 3.960 3.960 4.311 -0.351 RESID 129 (I): C 175.960 175.960 174.497 1.463 RESID 129 (I): CA 59.350 59.350 59.883 -0.533 RESID 129 (I): CB 36.680 36.680 39.823 -3.143 RESID 129 (I): H 7.380 7.380 8.407 -1.027 RESID 130 (K): N 127.800 127.800 122.619 5.181 RESID 130 (K): HA 4.280 4.280 4.602 -0.322 RESID 130 (K): C 177.660 177.660 176.707 0.953 RESID 130 (K): CA 55.850 55.850 55.561 0.289 RESID 130 (K): CB 32.810 32.810 33.362 -0.552 RESID 130 (K): H 8.790 8.790 8.544 0.246 RESID 131 (E): N 125.060 125.060 125.605 -0.545 RESID 131 (E): HA 3.810 3.810 3.826 -0.016 RESID 131 (E): C 178.630 178.630 178.226 0.404 RESID 131 (E): CA 59.510 59.510 60.127 -0.617 RESID 131 (E): CB 29.300 29.300 29.666 -0.366 RESID 131 (E): H 8.880 8.880 9.188 -0.308 RESID 132 (E): N 117.220 117.220 116.823 0.397 RESID 132 (E): HA 3.980 3.980 4.021 -0.041 RESID 132 (E): C 178.630 178.630 179.018 -0.388 RESID 132 (E): CA 59.610 59.610 59.068 0.542 RESID 132 (E): CB 28.980 28.980 28.806 0.174 RESID 132 (E): H 9.200 9.200 8.921 0.279 RESID 133 (H): N 119.810 119.810 119.863 -0.053 RESID 133 (H): HA 4.470 4.470 4.316 0.154 RESID 133 (H): C 178.430 178.430 177.527 0.903 RESID 133 (H): CA 59.130 59.130 59.390 -0.260 RESID 133 (H): CB 31.320 31.320 29.661 1.659 RESID 133 (H): H 7.500 7.500 7.685 -0.185 RESID 134 (V): N 120.370 120.370 119.816 0.554 RESID 134 (V): HA 3.650 3.650 3.322 0.328 RESID 134 (V): C 179.170 179.170 177.367 1.803 RESID 134 (V): CA 65.180 65.180 66.753 -1.573 RESID 134 (V): CB 31.710 31.710 31.141 0.569 RESID 134 (V): H 7.290 7.290 7.954 -0.664 RESID 135 (K): N 121.310 121.310 119.865 1.445 RESID 135 (K): HA 3.960 3.960 3.788 0.172 RESID 135 (K): C 178.310 178.310 178.403 -0.093 RESID 135 (K): CA 59.330 59.330 59.639 -0.308 RESID 135 (K): CB 32.180 32.180 32.322 -0.142 RESID 135 (K): H 8.310 8.310 8.164 0.146 RESID 136 (A): N 121.150 121.150 120.531 0.619 RESID 136 (A): HA 4.230 4.230 4.064 0.166 RESID 136 (A): C 180.930 180.930 179.448 1.482 RESID 136 (A): CA 55.020 55.020 55.142 -0.122 RESID 136 (A): CB 17.750 17.750 18.023 -0.273 RESID 136 (A): H 7.950 7.950 7.610 0.340 RESID 137 (G): N 105.640 105.640 106.581 -0.941 RESID 137 (G): C 177.000 177.000 176.496 0.504 RESID 137 (G): CA 47.160 47.160 47.057 0.103 RESID 137 (G): H 7.930 7.930 7.499 0.431 RESID 138 (K): N 124.210 124.210 121.607 2.603 RESID 138 (K): HA 4.230 4.230 4.034 0.196 RESID 138 (K): C 178.860 178.860 178.561 0.299 RESID 138 (K): CA 59.790 59.790 60.143 -0.353 RESID 138 (K): CB 32.670 32.670 32.346 0.324 RESID 138 (K): H 7.960 7.960 7.526 0.434 RESID 139 (E): N 119.720 119.720 119.847 -0.127 RESID 139 (E): HA 4.140 4.140 4.017 0.123 RESID 139 (E): C 179.710 179.710 178.471 1.239 RESID 139 (E): CA 59.180 59.180 59.605 -0.425 RESID 139 (E): CB 29.300 29.300 29.506 -0.206 RESID 139 (E): H 8.370 8.370 7.900 0.470 RESID 140 (K): N 120.270 120.270 119.553 0.717 RESID 140 (K): HA 4.110 4.110 4.004 0.106 RESID 140 (K): C 179.210 179.210 178.847 0.363 RESID 140 (K): CA 59.610 59.610 59.515 0.095 RESID 140 (K): CB 32.380 32.380 32.419 -0.039 RESID 140 (K): H 8.140 8.140 7.893 0.247 RESID 141 (A): N 121.910 121.910 120.980 0.930 RESID 141 (A): HA 4.040 4.040 4.142 -0.102 RESID 141 (A): C 179.530 179.530 179.701 -0.171 RESID 141 (A): CA 55.020 55.020 54.957 0.063 RESID 141 (A): CB 18.380 18.380 18.367 0.013 RESID 141 (A): H 7.730 7.730 7.687 0.043 RESID 142 (A): N 120.440 120.440 121.479 -1.039 RESID 142 (A): HA 3.880 3.880 4.039 -0.159 RESID 142 (A): C 180.080 180.080 178.974 1.106 RESID 142 (A): CA 54.900 54.900 55.133 -0.233 RESID 142 (A): CB 18.230 18.230 18.296 -0.066 RESID 142 (A): H 8.280 8.280 8.533 -0.253 RESID 143 (H): N 118.280 118.280 118.673 -0.393 RESID 143 (H): HA 4.350 4.350 4.223 0.127 RESID 143 (H): C 177.350 177.350 177.469 -0.119 RESID 143 (H): CA 59.430 59.430 59.557 -0.127 RESID 143 (H): CB 30.750 30.750 29.803 0.947 RESID 143 (H): H 8.030 8.030 8.297 -0.267 RESID 144 (L): N 118.820 118.820 119.373 -0.553 RESID 144 (L): HA 3.910 3.910 3.603 0.307 RESID 144 (L): C 179.040 179.040 178.706 0.334 RESID 144 (L): CA 58.080 58.080 57.829 0.251 RESID 144 (L): CB 40.960 40.960 41.296 -0.336 RESID 144 (L): H 7.700 7.700 7.550 0.150 RESID 145 (F): N 116.920 116.920 115.890 1.030 RESID 145 (F): HA 4.000 4.000 3.961 0.039 RESID 145 (F): C 177.900 177.900 177.497 0.403 RESID 145 (F): CA 62.150 62.150 62.101 0.049 RESID 145 (F): CB 37.750 37.750 37.832 -0.082 RESID 145 (F): H 8.100 8.100 7.795 0.305 RESID 146 (K): N 119.710 119.710 119.974 -0.264 RESID 146 (K): HA 4.130 4.130 4.008 0.122 RESID 146 (K): C 177.750 177.750 178.247 -0.497 RESID 146 (K): CA 58.900 58.900 59.303 -0.403 RESID 146 (K): CB 32.280 32.280 32.216 0.064 RESID 146 (K): H 8.040 8.040 7.542 0.498 RESID 147 (L): N 118.970 118.970 119.551 -0.581 RESID 147 (L): HA 4.000 4.000 3.794 0.206 RESID 147 (L): C 180.460 180.460 178.463 1.997 RESID 147 (L): CA 57.470 57.470 57.206 0.264 RESID 147 (L): CB 42.400 42.400 40.525 1.875 RESID 147 (L): H 7.960 7.960 7.203 0.757 RESID 148 (I): N 121.410 121.410 119.238 2.172 RESID 148 (I): HA 3.540 3.540 3.139 0.401 RESID 148 (I): C 177.030 177.030 177.834 -0.804 RESID 148 (I): CA 65.400 65.400 65.880 -0.480 RESID 148 (I): CB 37.690 37.690 37.388 0.302 RESID 148 (I): H 8.200 8.200 7.655 0.545 RESID 149 (E): N 120.450 120.450 119.916 0.534 RESID 149 (E): HA 3.680 3.680 3.918 -0.238 RESID 149 (E): C 178.540 178.540 179.212 -0.672 RESID 149 (E): CA 60.320 60.320 59.553 0.767 RESID 149 (E): CB 28.830 28.830 29.443 -0.613 RESID 149 (E): H 8.680 8.680 7.970 0.710 RESID 150 (G): N 104.450 104.450 106.974 -2.524 RESID 150 (G): C 175.670 175.670 176.981 -1.311 RESID 150 (G): CA 47.250 47.250 47.014 0.236 RESID 150 (G): H 8.180 8.180 7.972 0.208 RESID 151 (Y): N 122.120 122.120 122.373 -0.253 RESID 151 (Y): HA 4.380 4.380 4.314 0.066 RESID 151 (Y): C 179.360 179.360 178.253 1.107 RESID 151 (Y): CA 62.320 62.320 58.938 3.382 RESID 151 (Y): CB 36.390 36.390 37.795 -1.405 RESID 151 (Y): H 7.910 7.910 8.128 -0.218 RESID 152 (L): N 120.020 120.020 119.952 0.068 RESID 152 (L): HA 4.030 4.030 3.757 0.273 RESID 152 (L): C 180.320 180.320 178.640 1.680 RESID 152 (L): CA 57.760 57.760 58.023 -0.264 RESID 152 (L): CB 41.000 41.000 41.533 -0.533 RESID 152 (L): H 8.630 8.630 8.445 0.185 RESID 153 (K): N 119.730 119.730 119.493 0.237 RESID 153 (K): HA 3.970 3.970 4.046 -0.076 RESID 153 (K): C 178.150 178.150 178.223 -0.073 RESID 153 (K): CA 59.400 59.400 59.078 0.322 RESID 153 (K): CB 32.350 32.350 32.127 0.223 RESID 153 (K): H 8.260 8.260 8.204 0.056 RESID 154 (D): N 117.020 117.020 115.899 1.121 RESID 154 (D): HA 4.000 4.000 4.688 -0.688 RESID 154 (D): C 175.660 175.660 176.052 -0.392 RESID 154 (D): CA 55.030 55.030 54.909 0.121 RESID 154 (D): H 7.560 7.560 7.702 -0.142 RESID 155 (H): N 117.160 117.160 117.550 -0.390 RESID 155 (H): HA 4.900 4.900 4.310 0.590 RESID 155 (H): CA 54.150 54.150 55.831 -1.681 RESID 155 (H): CB 27.990 27.990 28.627 -0.637 RESID 155 (H): H 7.430 7.430 7.859 -0.429 N HA C CA CB H RESID 4 (Y): -4.970 0.046 -0.199 0.740 0.537 0.134 RESID 5 (T): 1.071 0.445 -0.142 0.512 0.364 -0.006 RESID 6 (Y): -0.235 0.507 -0.015 0.286 0.490 0.759 RESID 7 (E): -1.081 0.252 -0.165 0.286 0.338 0.012 RESID 8 (N): -5.281 -0.007 ----- 0.418 1.112 -0.402 RESID 9 (E): -3.709 0.538 -0.516 -0.576 2.114 -0.392 RESID 10 (F): -3.678 0.239 0.329 -1.746 -1.479 -0.431 RESID 11 (T): -4.392 -0.056 0.020 0.983 0.408 0.947 RESID 12 (S): -1.579 ----- 0.983 -0.666 -0.044 -0.007 RESID 13 (D): 4.723 0.193 -2.257 0.506 -0.565 0.339 RESID 14 (I): 7.423 0.363 ----- -4.014 -0.120 0.199 RESID 15 (P): ----- -0.248 -0.836 0.521 0.941 ----- RESID 16 (A): 0.840 0.005 ----- 0.106 0.222 0.014 RESID 17 (P): ----- -0.491 0.414 0.517 -0.288 ----- RESID 18 (K): -2.213 -0.041 ----- -0.293 0.449 -1.325 RESID 19 (L): -1.549 -0.384 0.123 0.659 0.236 -0.392 RESID 20 (F): -1.960 -0.233 0.514 0.481 0.319 0.433 RESID 21 (K): -0.415 -0.141 -2.371 0.257 0.667 -0.500 RESID 22 (A): -1.478 0.331 -3.601 1.371 2.045 -0.246 RESID 23 (F): -7.950 0.104 -1.448 -2.052 0.184 0.612 RESID 24 (V): 1.325 -0.197 1.218 0.798 -2.007 -0.240 RESID 25 (L): -6.107 -0.149 ----- -0.085 -1.152 -1.015 RESID 26 (D): 0.862 0.762 0.364 -0.527 3.294 0.333 RESID 27 (A): 0.899 -0.076 -0.149 1.488 0.853 -0.645 RESID 28 (D): -3.241 -0.181 -1.198 -1.841 -0.530 -0.046 RESID 29 (N): -2.351 0.082 -0.899 -0.579 1.007 -0.064 RESID 30 (L): -1.598 -0.104 ----- 0.389 1.415 -0.220 RESID 31 (I): -3.423 0.034 ----- -0.623 -1.302 -0.237 RESID 32 (P): ----- 0.319 -0.083 1.092 0.348 ----- RESID 33 (K): -5.281 0.048 -0.658 0.741 1.014 -0.543 RESID 34 (I): -4.840 0.198 -0.915 -2.030 0.849 0.025 RESID 35 (A): 4.064 0.172 ----- 0.080 0.345 1.407 RESID 36 (P): ----- 0.404 0.004 -0.449 -0.827 ----- RESID 37 (Q): -2.895 0.090 0.937 -0.770 -0.336 0.263 RESID 38 (A): 2.833 -0.059 0.357 -0.014 0.559 0.045 RESID 39 (V): 2.508 -0.025 -1.509 2.038 -2.437 0.408 RESID 40 (K): -0.092 0.232 1.051 -0.695 0.380 0.669 RESID 41 (C): -1.906 0.007 -1.719 -0.623 0.076 0.038 RESID 42 (A): 0.510 0.571 -0.615 -0.221 2.594 0.035 RESID 43 (E): -3.943 0.034 ----- -0.163 1.319 -0.010 RESID 44 (I): ----- -0.421 -0.035 1.359 -0.622 ----- RESID 45 (L): 0.190 0.266 0.011 -1.425 -0.010 0.309 RESID 46 (E): 2.702 0.071 -1.390 -0.010 0.275 0.174 RESID 47 (G): 0.174 ----- -0.217 -1.003 ----- -0.073 RESID 48 (D): -5.428 0.413 1.438 -1.927 2.360 -0.487 RESID 49 (G): 7.452 ----- 0.888 0.133 ----- 0.262 RESID 50 (G): -0.764 ----- ----- 0.741 ----- 0.078 RESID 51 (P): ----- -0.269 -1.062 1.950 -0.131 ----- RESID 52 (G): 0.915 ----- 0.018 -0.967 ----- 0.492 RESID 53 (T): 3.228 0.066 -0.689 1.747 0.091 0.504 RESID 54 (I): -1.117 0.763 0.483 -0.783 -0.125 -0.078 RESID 55 (K): 0.472 0.087 -1.444 -0.605 0.718 0.135 RESID 56 (K): -0.244 0.531 0.813 -0.889 0.115 0.143 RESID 57 (I): 3.708 0.247 0.091 0.312 -1.678 -0.141 RESID 58 (T): 0.165 0.414 0.952 0.403 0.623 0.490 RESID 59 (F): -1.490 0.234 -2.176 -1.383 0.830 0.254 RESID 60 (G): -6.270 ----- -0.094 0.595 ----- -0.711 RESID 61 (E): 0.471 -0.227 ----- -1.262 0.733 -0.207 RESID 62 (G): 0.506 ----- ----- 1.608 ----- 1.179 RESID 66 (G): ----- ----- 4.961 -0.343 ----- ----- RESID 67 (Y): -1.334 0.116 2.020 -0.669 0.297 0.201 RESID 68 (V): -9.941 0.357 0.531 -1.701 0.289 0.115 RESID 69 (K): -4.212 0.577 0.760 0.642 0.536 -0.587 RESID 70 (H): 1.431 0.789 1.021 -3.491 2.274 0.428 RESID 71 (K): -0.699 -0.053 0.709 0.144 -0.588 0.111 RESID 72 (I): 1.590 -0.352 -0.468 1.661 -1.224 0.457 RESID 73 (H): 0.795 0.499 1.337 -0.687 0.293 0.762 RESID 74 (S): -0.218 0.116 0.448 0.229 1.834 0.583 RESID 75 (I): 7.791 -0.261 -0.618 2.368 -0.989 0.410 RESID 76 (D): 0.858 0.042 0.709 -1.039 0.253 0.117 RESID 77 (K): -0.165 0.352 -0.947 -1.867 0.368 0.270 RESID 78 (V): 3.407 0.093 0.026 0.275 0.641 0.141 RESID 79 (N): 0.087 -0.109 -1.250 -0.413 0.924 -0.264 RESID 80 (H): 1.890 ----- 0.440 -0.343 0.823 -0.246 RESID 81 (T): -3.770 0.774 0.233 -1.730 -0.088 0.406 RESID 82 (Y): -3.198 0.615 0.378 -1.630 0.682 -0.092 RESID 83 (S): -2.003 0.694 0.759 -0.775 0.228 1.044 RESID 84 (Y): 0.409 0.003 -0.567 0.365 -0.746 -0.163 RESID 85 (S): 1.064 0.486 0.557 0.398 -1.081 -0.086 RESID 86 (L): 5.918 0.379 -0.102 1.729 0.231 1.021 RESID 87 (I): -10.053 0.874 0.105 -2.381 0.761 -0.629 RESID 88 (E): 3.401 -0.005 -1.253 1.968 2.485 -0.137 RESID 89 (G): 4.420 ----- 0.565 0.159 ----- 0.776 RESID 90 (D): -1.701 0.048 -1.557 -0.006 0.516 -0.171 RESID 91 (A): -1.870 0.054 -1.084 -1.110 0.750 -0.485 RESID 92 (L): 0.636 0.259 -1.202 -1.206 -1.941 0.181 RESID 93 (S): 3.601 0.532 -0.204 -2.232 1.423 0.249 RESID 94 (E): -0.142 -0.088 -0.095 1.679 -0.354 0.132 RESID 95 (N): -4.213 -0.113 -0.337 0.542 -1.680 0.643 RESID 96 (I): 0.538 -0.067 ----- 0.171 -0.736 -0.047 RESID 97 (E): 1.880 0.302 ----- 1.009 1.933 -0.097 RESID 98 (K): ----- 0.460 -3.153 -1.597 1.789 ----- RESID 99 (I): 0.432 0.250 0.469 0.181 -0.046 -0.429 RESID 100 (D): 1.067 0.234 0.327 -0.644 0.035 0.812 RESID 101 (Y): -3.338 0.392 0.835 0.291 -0.010 0.350 RESID 102 (E): 0.149 0.254 -0.210 0.632 -1.031 -0.711 RESID 103 (T): 5.852 0.557 -0.217 0.371 0.216 0.318 RESID 104 (K): -0.003 0.470 0.357 0.249 -0.087 0.513 RESID 105 (L): -2.676 0.601 0.141 0.329 -1.628 0.257 RESID 106 (V): -1.061 0.072 1.057 -0.364 -1.282 -0.059 RESID 107 (S): 1.816 0.009 -0.010 3.368 -1.497 0.688 RESID 108 (A): 3.805 -0.288 ----- 0.958 -0.003 -0.010 RESID 109 (P): ----- 0.159 ----- -0.965 0.556 ----- RESID 110 (H): ----- 0.334 -0.461 -0.812 -0.297 ----- RESID 111 (G): 2.988 ----- 0.230 -0.087 ----- -0.015 RESID 112 (G): -1.532 ----- 1.186 -0.148 ----- -0.470 RESID 113 (T): 3.822 0.279 -0.419 0.698 1.006 1.078 RESID 114 (I): 0.713 0.343 -0.010 0.029 0.404 0.443 RESID 115 (I): 2.986 -0.341 0.115 1.442 -2.510 0.224 RESID 116 (K): -0.902 -0.275 0.565 0.504 -0.484 0.596 RESID 117 (T): -0.412 0.447 0.755 -0.462 0.624 -0.164 RESID 118 (T): 0.938 -0.386 0.851 0.481 -0.652 0.635 RESID 119 (S): 2.700 -0.030 0.739 -0.593 1.412 0.756 RESID 120 (K): -0.324 0.704 0.176 0.450 -0.182 0.673 RESID 121 (Y): 5.458 ----- ----- 0.878 -0.426 1.124 RESID 122 (H): ----- ----- -0.261 ----- ----- ----- RESID 123 (T): 12.628 0.755 0.007 -0.067 0.258 0.487 RESID 124 (K): -2.046 0.352 -0.434 -3.064 1.003 0.082 RESID 125 (G): 3.522 ----- 0.126 -0.361 ----- 0.189 RESID 126 (D): -1.188 -0.075 -0.610 0.488 -0.548 -0.004 RESID 127 (V): -0.556 0.240 -0.344 -1.461 1.849 -0.045 RESID 128 (E): -0.659 -0.520 0.133 0.336 -1.071 -0.011 RESID 129 (I): 3.694 -0.351 1.463 -0.533 -3.143 -1.027 RESID 130 (K): 5.181 -0.322 0.953 0.289 -0.552 0.246 RESID 131 (E): -0.545 -0.016 0.404 -0.617 -0.366 -0.308 RESID 132 (E): 0.397 -0.041 -0.388 0.542 0.174 0.279 RESID 133 (H): -0.053 0.154 0.903 -0.260 1.659 -0.185 RESID 134 (V): 0.554 0.328 1.803 -1.573 0.569 -0.664 RESID 135 (K): 1.445 0.172 -0.093 -0.308 -0.142 0.146 RESID 136 (A): 0.619 0.166 1.482 -0.122 -0.273 0.340 RESID 137 (G): -0.941 ----- 0.504 0.103 ----- 0.431 RESID 138 (K): 2.603 0.196 0.299 -0.353 0.324 0.434 RESID 139 (E): -0.127 0.123 1.239 -0.425 -0.206 0.470 RESID 140 (K): 0.717 0.106 0.363 0.095 -0.039 0.247 RESID 141 (A): 0.930 -0.102 -0.171 0.063 0.013 0.043 RESID 142 (A): -1.039 -0.159 1.106 -0.233 -0.066 -0.253 RESID 143 (H): -0.393 0.127 -0.119 -0.127 0.947 -0.267 RESID 144 (L): -0.553 0.307 0.334 0.251 -0.336 0.150 RESID 145 (F): 1.030 0.039 0.403 0.049 -0.082 0.305 RESID 146 (K): -0.264 0.122 -0.497 -0.403 0.064 0.498 RESID 147 (L): -0.581 0.206 1.997 0.264 1.875 0.757 RESID 148 (I): 2.172 0.401 -0.804 -0.480 0.302 0.545 RESID 149 (E): 0.534 -0.238 -0.672 0.767 -0.613 0.710 RESID 150 (G): -2.524 ----- -1.311 0.236 ----- 0.208 RESID 151 (Y): -0.253 0.066 1.107 3.382 -1.405 -0.218 RESID 152 (L): 0.068 0.273 1.680 -0.264 -0.533 0.185 RESID 153 (K): 0.237 -0.076 -0.073 0.322 0.223 0.056 RESID 154 (D): 1.121 -0.688 -0.392 0.121 ----- -0.142 RESID 155 (H): -0.390 0.590 ----- -1.681 -0.637 -0.429 DATA CS_STAT_INFO N RMS: 3.212 ppm Count: 139 Average Difference: 0.006 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 159 Average Difference: -0.141 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 131 Average Difference: -0.030 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 149 Average Difference: 0.094 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 135 Average Difference: -0.152 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 139 Average Difference: -0.122 +/- 0.461 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 121.551 -1.641 RESID 3 (V): HA 4.920 4.920 4.182 0.738 RESID 3 (V): CA 61.020 61.020 61.581 -0.561 RESID 3 (V): CB 34.130 34.130 33.067 1.063 RESID 3 (V): H 7.630 7.630 7.648 -0.018 RESID 4 (Y): N 119.930 119.930 123.815 -3.885 RESID 4 (Y): HA 4.670 4.670 4.656 0.014 RESID 4 (Y): C 174.670 174.670 175.101 -0.431 RESID 4 (Y): CA 57.470 57.470 56.642 0.829 RESID 4 (Y): CB 41.270 41.270 41.263 0.007 RESID 4 (Y): H 8.660 8.660 8.333 0.327 RESID 5 (T): N 119.930 119.930 116.820 3.110 RESID 5 (T): HA 5.290 5.290 4.483 0.807 RESID 5 (T): C 173.180 173.180 173.416 -0.236 RESID 5 (T): CA 61.780 61.780 62.378 -0.598 RESID 5 (T): CB 70.360 70.360 69.748 0.612 RESID 5 (T): H 8.230 8.230 8.255 -0.025 RESID 6 (Y): N 125.060 125.060 125.541 -0.481 RESID 6 (Y): HA 5.290 5.290 4.763 0.527 RESID 6 (Y): C 174.380 174.380 174.454 -0.074 RESID 6 (Y): CA 57.110 57.110 57.055 0.055 RESID 6 (Y): CB 41.850 41.850 41.284 0.566 RESID 6 (Y): H 9.210 9.210 8.772 0.438 RESID 7 (E): N 122.360 122.360 124.258 -1.898 RESID 7 (E): HA 5.360 5.360 4.899 0.461 RESID 7 (E): C 175.390 175.390 174.826 0.564 RESID 7 (E): CA 54.980 54.980 54.708 0.272 RESID 7 (E): CB 33.050 33.050 32.596 0.454 RESID 7 (E): H 8.830 8.830 8.818 0.012 RESID 8 (N): N 119.960 119.960 124.495 -4.535 RESID 8 (N): HA 5.100 5.100 5.062 0.038 RESID 8 (N): CA 52.620 52.620 52.399 0.221 RESID 8 (N): CB 43.210 43.210 41.488 1.722 RESID 8 (N): H 8.800 8.800 9.186 -0.386 RESID 9 (E): N 121.420 121.420 125.501 -4.081 RESID 9 (E): HA 5.600 5.600 4.852 0.748 RESID 9 (E): C 174.590 174.590 175.057 -0.467 RESID 9 (E): CA 54.770 54.770 55.441 -0.671 RESID 9 (E): CB 33.750 33.750 31.427 2.323 RESID 9 (E): H 8.330 8.330 8.764 -0.434 RESID 10 (F): N 121.240 121.240 125.656 -4.416 RESID 10 (F): HA 5.020 5.020 4.903 0.117 RESID 10 (F): C 173.880 173.880 173.189 0.691 RESID 10 (F): CA 55.550 55.550 57.334 -1.784 RESID 10 (F): CB 41.470 41.470 43.328 -1.858 RESID 10 (F): H 8.760 8.760 9.243 -0.483 RESID 11 (T): N 113.110 113.110 116.613 -3.503 RESID 11 (T): HA 5.170 5.170 4.914 0.256 RESID 11 (T): C 173.530 173.530 173.428 0.102 RESID 11 (T): CA 60.940 60.940 59.908 1.032 RESID 11 (T): CB 71.260 71.260 70.938 0.322 RESID 11 (T): H 8.470 8.470 7.403 1.067 RESID 12 (S): N 115.490 115.490 116.692 -1.202 RESID 12 (S): C 173.530 173.530 172.759 0.771 RESID 12 (S): CA 56.460 56.460 57.099 -0.638 RESID 12 (S): CB 66.320 66.320 66.188 0.132 RESID 12 (S): H 8.870 8.870 8.796 0.074 RESID 13 (D): N 126.650 126.650 120.987 5.663 RESID 13 (D): HA 4.740 4.740 4.754 -0.014 RESID 13 (D): C 174.520 174.520 176.668 -2.148 RESID 13 (D): CA 55.030 55.030 53.563 1.467 RESID 13 (D): CB 41.000 41.000 41.642 -0.643 RESID 13 (D): H 9.060 9.060 8.683 0.377 RESID 14 (I): N 123.580 123.580 115.976 7.604 RESID 14 (I): HA 4.350 4.350 3.978 0.372 RESID 14 (I): CA 57.390 57.390 61.447 -4.057 RESID 14 (I): CB 37.340 37.340 37.375 -0.035 RESID 14 (I): H 8.470 8.470 8.247 0.223 RESID 15 (P): HA 4.440 4.440 4.667 -0.227 RESID 15 (P): C 177.130 177.130 177.901 -0.771 RESID 15 (P): CA 63.070 63.070 62.568 0.502 RESID 15 (P): CB 33.450 33.450 32.542 0.908 RESID 16 (A): N 126.780 126.780 125.790 0.990 RESID 16 (A): HA 4.000 4.000 3.991 0.009 RESID 16 (A): CA 57.100 57.100 57.065 0.035 RESID 16 (A): CB 16.300 16.300 16.088 0.212 RESID 16 (A): H 8.570 8.570 8.494 0.076 RESID 17 (P): HA 3.900 3.900 4.428 -0.528 RESID 17 (P): C 179.610 179.610 179.210 0.400 RESID 17 (P): CA 66.010 66.010 65.417 0.593 RESID 17 (P): CB 30.900 30.900 31.310 -0.410 RESID 18 (K): N 116.630 116.630 118.955 -2.325 RESID 18 (K): HA 4.140 4.140 4.176 -0.036 RESID 18 (K): CA 59.270 59.270 59.493 -0.223 RESID 18 (K): CB 32.320 32.320 31.883 0.438 RESID 18 (K): H 6.710 6.710 8.098 -1.388 RESID 19 (L): N 118.930 118.930 120.237 -1.307 RESID 19 (L): HA 3.840 3.840 4.250 -0.410 RESID 19 (L): C 178.380 178.380 177.837 0.543 RESID 19 (L): CA 57.430 57.430 57.042 0.388 RESID 19 (L): CB 42.090 42.090 42.291 -0.201 RESID 19 (L): H 7.950 7.950 8.396 -0.446 RESID 20 (F): N 118.660 118.660 120.465 -1.805 RESID 20 (F): HA 3.850 3.850 4.220 -0.370 RESID 20 (F): C 177.680 177.680 177.164 0.516 RESID 20 (F): CA 62.880 62.880 61.801 1.079 RESID 20 (F): CB 39.420 39.420 39.277 0.143 RESID 20 (F): H 9.040 9.040 8.499 0.541 RESID 21 (K): N 118.430 118.430 120.086 -1.656 RESID 21 (K): HA 3.770 3.770 3.996 -0.226 RESID 21 (K): C 176.400 176.400 178.352 -1.952 RESID 21 (K): CA 60.160 60.160 59.884 0.276 RESID 21 (K): CB 33.000 33.000 32.520 0.480 RESID 21 (K): H 7.630 7.630 8.343 -0.713 RESID 22 (A): N 118.710 118.710 120.348 -1.638 RESID 22 (A): HA 4.770 4.770 4.217 0.553 RESID 22 (A): C 175.450 175.450 178.840 -3.390 RESID 22 (A): CA 55.540 55.540 54.279 1.260 RESID 22 (A): CB 20.200 20.200 18.604 1.596 RESID 22 (A): H 7.390 7.390 7.423 -0.033 RESID 23 (F): N 109.720 109.720 116.766 -7.046 RESID 23 (F): HA 4.240 4.240 4.129 0.111 RESID 23 (F): C 174.130 174.130 174.564 -0.434 RESID 23 (F): CA 58.320 58.320 59.952 -1.632 RESID 23 (F): CB 40.440 40.440 39.960 0.480 RESID 23 (F): H 8.400 8.400 7.923 0.477 RESID 24 (V): N 113.250 113.250 115.821 -2.571 RESID 24 (V): HA 3.320 3.320 3.418 -0.098 RESID 24 (V): C 177.660 177.660 177.284 0.376 RESID 24 (V): CA 63.500 63.500 62.684 0.816 RESID 24 (V): CB 30.880 30.880 31.800 -0.920 RESID 24 (V): H 7.220 7.220 7.378 -0.158 RESID 25 (L): N 116.250 116.250 122.495 -6.245 RESID 25 (L): HA 3.890 3.890 4.001 -0.111 RESID 25 (L): CA 57.910 57.910 57.720 0.190 RESID 25 (L): CB 41.000 41.000 41.895 -0.895 RESID 25 (L): H 7.180 7.180 7.689 -0.509 RESID 26 (D): N 117.160 117.160 116.210 0.950 RESID 26 (D): HA 5.300 5.300 4.497 0.803 RESID 26 (D): C 177.300 177.300 176.232 1.068 RESID 26 (D): CA 53.170 53.170 53.959 -0.789 RESID 26 (D): CB 42.920 42.920 39.730 3.190 RESID 26 (D): H 8.070 8.070 7.732 0.338 RESID 27 (A): N 123.040 123.040 123.240 -0.200 RESID 27 (A): HA 3.760 3.760 3.582 0.178 RESID 27 (A): C 178.900 178.900 178.766 0.134 RESID 27 (A): CA 56.040 56.040 54.783 1.257 RESID 27 (A): CB 19.430 19.430 18.304 1.126 RESID 27 (A): H 6.360 6.360 7.650 -1.290 RESID 28 (D): N 115.060 115.060 118.166 -3.106 RESID 28 (D): HA 3.980 3.980 4.124 -0.144 RESID 28 (D): C 175.850 175.850 177.034 -1.184 RESID 28 (D): CA 55.540 55.540 57.229 -1.689 RESID 28 (D): CB 39.640 39.640 40.203 -0.563 RESID 28 (D): H 8.290 8.290 8.232 0.058 RESID 29 (N): N 113.110 113.110 115.924 -2.814 RESID 29 (N): HA 4.730 4.730 4.533 0.197 RESID 29 (N): C 176.430 176.430 176.903 -0.473 RESID 29 (N): CA 53.610 53.610 55.012 -1.402 RESID 29 (N): CB 40.260 40.260 38.861 1.399 RESID 29 (N): H 7.360 7.360 7.865 -0.505 RESID 30 (L): N 120.630 120.630 122.643 -2.013 RESID 30 (L): HA 4.020 4.020 3.725 0.295 RESID 30 (L): CA 57.800 57.800 57.461 0.339 RESID 30 (L): CB 42.780 42.780 41.519 1.261 RESID 30 (L): H 8.320 8.320 8.411 -0.091 RESID 31 (I): N 116.170 116.170 119.541 -3.371 RESID 31 (I): HA 3.650 3.650 3.426 0.224 RESID 31 (I): CA 66.800 66.800 67.331 -0.530 RESID 31 (I): CB 33.910 33.910 35.160 -1.250 RESID 31 (I): H 8.140 8.140 7.933 0.207 RESID 32 (P): HA 4.520 4.520 4.097 0.423 RESID 32 (P): C 177.680 177.680 177.806 -0.126 RESID 32 (P): CA 65.520 65.520 64.446 1.074 RESID 32 (P): CB 31.520 31.520 31.271 0.249 RESID 33 (K): N 112.410 112.410 118.256 -5.846 RESID 33 (K): HA 4.150 4.150 4.031 0.119 RESID 33 (K): C 178.220 178.220 179.054 -0.834 RESID 33 (K): CA 58.290 58.290 58.281 0.009 RESID 33 (K): CB 32.910 32.910 31.961 0.949 RESID 33 (K): H 6.880 6.880 7.400 -0.520 RESID 34 (I): N 112.260 112.260 117.874 -5.614 RESID 34 (I): HA 4.320 4.320 3.834 0.486 RESID 34 (I): C 175.920 175.920 176.306 -0.386 RESID 34 (I): CA 61.820 61.820 62.975 -1.155 RESID 34 (I): CB 39.350 39.350 37.536 1.814 RESID 34 (I): H 7.560 7.560 7.588 -0.028 RESID 35 (A): N 124.420 124.420 119.882 4.538 RESID 35 (A): HA 4.970 4.970 4.644 0.326 RESID 35 (A): CA 50.360 50.360 50.664 -0.304 RESID 35 (A): CB 19.260 19.260 19.259 0.001 RESID 35 (A): H 8.820 8.820 6.999 1.821 RESID 36 (P): HA 4.730 4.730 4.303 0.427 RESID 36 (P): C 177.890 177.890 177.833 0.057 RESID 36 (P): CA 64.240 64.240 64.480 -0.240 RESID 36 (P): CB 31.680 31.680 32.441 -0.761 RESID 37 (Q): N 115.580 115.580 116.833 -1.253 RESID 37 (Q): HA 4.250 4.250 4.165 0.085 RESID 37 (Q): C 177.740 177.740 176.925 0.815 RESID 37 (Q): CA 57.310 57.310 57.917 -0.607 RESID 37 (Q): CB 27.520 27.520 28.083 -0.563 RESID 37 (Q): H 8.660 8.660 8.475 0.185 RESID 38 (A): N 123.250 123.250 119.518 3.732 RESID 38 (A): HA 4.390 4.390 4.415 -0.025 RESID 38 (A): C 177.850 177.850 176.948 0.902 RESID 38 (A): CA 53.500 53.500 53.549 -0.049 RESID 38 (A): CB 19.830 19.830 19.775 0.055 RESID 38 (A): H 8.030 8.030 7.270 0.760 RESID 39 (V): N 117.330 117.330 111.076 6.254 RESID 39 (V): HA 4.130 4.130 4.377 -0.247 RESID 39 (V): C 172.750 172.750 174.937 -2.187 RESID 39 (V): CA 62.450 62.450 58.878 3.572 RESID 39 (V): CB 32.630 32.630 33.772 -1.141 RESID 39 (V): H 7.660 7.660 7.210 0.450 RESID 40 (K): N 125.270 125.270 122.425 2.845 RESID 40 (K): HA 4.460 4.460 4.183 0.277 RESID 40 (K): C 177.240 177.240 176.863 0.377 RESID 40 (K): CA 57.450 57.450 59.502 -2.052 RESID 40 (K): CB 34.000 34.000 33.066 0.934 RESID 40 (K): H 8.910 8.910 8.754 0.156 RESID 41 (C): N 112.210 112.210 115.617 -3.407 RESID 41 (C): HA 4.560 4.560 4.336 0.224 RESID 41 (C): C 170.900 170.900 172.643 -1.743 RESID 41 (C): CA 57.020 57.020 59.343 -2.324 RESID 41 (C): CB 29.800 29.800 30.115 -0.315 RESID 41 (C): H 7.680 7.680 7.749 -0.069 RESID 42 (A): N 125.620 125.620 129.124 -3.504 RESID 42 (A): HA 5.220 5.220 4.625 0.595 RESID 42 (A): C 175.690 175.690 176.355 -0.665 RESID 42 (A): CA 50.980 50.980 51.623 -0.643 RESID 42 (A): CB 22.000 22.000 19.365 2.635 RESID 42 (A): H 8.700 8.700 8.619 0.081 RESID 43 (E): N 120.730 120.730 123.864 -3.134 RESID 43 (E): HA 4.660 4.660 4.663 -0.003 RESID 43 (E): CA 54.370 54.370 54.649 -0.279 RESID 43 (E): CB 34.120 34.120 33.323 0.797 RESID 43 (E): H 8.810 8.810 8.806 0.005 RESID 44 (I): HA 4.040 4.040 4.459 -0.419 RESID 44 (I): C 176.190 176.190 176.106 0.084 RESID 44 (I): CA 61.990 61.990 60.587 1.403 RESID 44 (I): CB 37.780 37.780 38.601 -0.821 RESID 45 (L): N 129.030 129.030 127.633 1.397 RESID 45 (L): HA 4.450 4.450 4.250 0.200 RESID 45 (L): C 177.270 177.270 177.467 -0.197 RESID 45 (L): CA 56.010 56.010 56.160 -0.150 RESID 45 (L): CB 42.480 42.480 42.282 0.198 RESID 45 (L): H 9.090 9.090 8.884 0.206 RESID 46 (E): N 116.640 116.640 114.154 2.486 RESID 46 (E): HA 4.610 4.610 4.492 0.118 RESID 46 (E): C 174.840 174.840 175.553 -0.713 RESID 46 (E): CA 55.610 55.610 55.749 -0.139 RESID 46 (E): CB 33.570 33.570 33.165 0.405 RESID 46 (E): H 7.700 7.700 7.493 0.207 RESID 47 (G): N 110.230 110.230 110.802 -0.572 RESID 47 (G): C 173.630 173.630 173.756 -0.126 RESID 47 (G): CA 44.680 44.680 45.578 -0.898 RESID 47 (G): H 8.620 8.620 8.754 -0.134 RESID 48 (D): N 115.220 115.220 121.328 -6.108 RESID 48 (D): HA 4.770 4.770 4.350 0.420 RESID 48 (D): C 177.340 177.340 175.817 1.523 RESID 48 (D): CA 52.920 52.920 54.662 -1.742 RESID 48 (D): CB 41.680 41.680 39.602 2.078 RESID 48 (D): H 7.960 7.960 8.401 -0.441 RESID 49 (G): N 110.900 110.900 103.926 6.974 RESID 49 (G): C 174.750 174.750 174.204 0.546 RESID 49 (G): CA 45.310 45.310 45.179 0.131 RESID 49 (G): H 8.750 8.750 8.384 0.366 RESID 50 (G): N 107.020 107.020 108.114 -1.094 RESID 50 (G): CA 43.600 43.600 42.783 0.817 RESID 50 (G): H 8.300 8.300 8.306 -0.006 RESID 51 (P): HA 3.960 3.960 4.234 -0.274 RESID 51 (P): C 176.780 176.780 177.622 -0.842 RESID 51 (P): CA 65.000 65.000 63.506 1.494 RESID 51 (P): CB 31.870 31.870 31.718 0.152 RESID 52 (G): N 114.320 114.320 113.630 0.690 RESID 52 (G): C 174.170 174.170 174.128 0.042 RESID 52 (G): CA 44.680 44.680 45.602 -0.922 RESID 52 (G): H 9.240 9.240 8.839 0.401 RESID 53 (T): N 118.900 118.900 115.707 3.193 RESID 53 (T): HA 4.660 4.660 4.457 0.203 RESID 53 (T): C 173.510 173.510 174.120 -0.610 RESID 53 (T): CA 64.580 64.580 64.118 0.462 RESID 53 (T): CB 70.070 70.070 70.232 -0.162 RESID 53 (T): H 7.910 7.910 7.366 0.544 RESID 54 (I): N 124.830 124.830 126.533 -1.703 RESID 54 (I): HA 5.310 5.310 4.562 0.748 RESID 54 (I): C 175.260 175.260 174.853 0.407 RESID 54 (I): CA 59.870 59.870 60.748 -0.878 RESID 54 (I): CB 39.450 39.450 38.922 0.528 RESID 54 (I): H 8.550 8.550 8.626 -0.076 RESID 55 (K): N 126.970 126.970 127.008 -0.038 RESID 55 (K): HA 5.300 5.300 5.171 0.129 RESID 55 (K): C 173.950 173.950 175.406 -1.456 RESID 55 (K): CA 53.830 53.830 54.401 -0.571 RESID 55 (K): CB 36.730 36.730 35.827 0.903 RESID 55 (K): H 9.400 9.400 9.384 0.016 RESID 56 (K): N 124.220 124.220 123.995 0.225 RESID 56 (K): HA 5.280 5.280 4.939 0.341 RESID 56 (K): C 175.230 175.230 174.331 0.899 RESID 56 (K): CA 54.790 54.790 55.756 -0.966 RESID 56 (K): CB 36.060 36.060 36.326 -0.266 RESID 56 (K): H 9.360 9.360 9.171 0.189 RESID 57 (I): N 132.380 132.380 127.774 4.606 RESID 57 (I): HA 4.640 4.640 4.347 0.293 RESID 57 (I): C 174.840 174.840 174.732 0.108 RESID 57 (I): CA 60.480 60.480 60.222 0.258 RESID 57 (I): CB 39.270 39.270 40.803 -1.533 RESID 57 (I): H 9.240 9.240 9.273 -0.033 RESID 58 (T): N 122.310 122.310 122.891 -0.581 RESID 58 (T): HA 5.180 5.180 4.747 0.433 RESID 58 (T): C 174.260 174.260 173.339 0.921 RESID 58 (T): CA 61.720 61.720 61.667 0.053 RESID 58 (T): CB 70.640 70.640 69.844 0.796 RESID 58 (T): H 8.720 8.720 8.309 0.411 RESID 59 (F): N 124.570 124.570 126.516 -1.946 RESID 59 (F): HA 5.020 5.020 4.991 0.029 RESID 59 (F): C 174.510 174.510 176.598 -2.088 RESID 59 (F): CA 56.450 56.450 57.592 -1.142 RESID 59 (F): CB 41.010 41.010 40.274 0.736 RESID 59 (F): H 8.570 8.570 8.462 0.108 RESID 60 (G): N 104.600 104.600 110.672 -6.072 RESID 60 (G): C 173.500 173.500 173.231 0.269 RESID 60 (G): CA 44.830 44.830 43.897 0.933 RESID 60 (G): H 7.800 7.800 7.985 -0.185 RESID 61 (E): N 119.400 119.400 119.520 -0.120 RESID 61 (E): HA 4.110 4.110 4.121 -0.011 RESID 61 (E): CA 56.800 56.800 57.520 -0.720 RESID 61 (E): CB 30.940 30.940 29.515 1.425 RESID 61 (E): H 8.290 8.290 8.363 -0.073 RESID 62 (G): N 110.940 110.940 112.838 -1.898 RESID 62 (G): CA 46.200 46.200 44.716 1.484 RESID 62 (G): H 8.870 8.870 8.007 0.863 RESID 66 (G): C 176.930 176.930 172.303 4.627 RESID 66 (G): CA 45.080 45.080 44.872 0.208 RESID 67 (Y): N 115.490 115.490 117.543 -2.053 RESID 67 (Y): HA 5.580 5.580 5.618 -0.038 RESID 67 (Y): C 175.470 175.470 174.535 0.935 RESID 67 (Y): CA 55.920 55.920 55.520 0.400 RESID 67 (Y): CB 41.720 41.720 41.981 -0.261 RESID 67 (Y): H 8.110 8.110 7.846 0.264 RESID 68 (V): N 111.980 111.980 116.696 -4.716 RESID 68 (V): HA 5.020 5.020 4.838 0.182 RESID 68 (V): C 175.480 175.480 174.673 0.807 RESID 68 (V): CA 59.500 59.500 59.623 -0.123 RESID 68 (V): CB 36.460 36.460 35.521 0.939 RESID 68 (V): H 8.840 8.840 8.829 0.011 RESID 69 (K): N 118.430 118.430 123.723 -5.293 RESID 69 (K): HA 5.700 5.700 5.120 0.580 RESID 69 (K): C 175.740 175.740 175.491 0.249 RESID 69 (K): CA 55.370 55.370 54.731 0.639 RESID 69 (K): CB 36.580 36.580 35.569 1.011 RESID 69 (K): H 8.590 8.590 9.133 -0.543 RESID 70 (H): N 122.590 122.590 120.608 1.982 RESID 70 (H): HA 6.190 6.190 5.305 0.885 RESID 70 (H): C 174.590 174.590 173.531 1.059 RESID 70 (H): CA 51.840 51.840 55.362 -3.522 RESID 70 (H): CB 36.010 36.010 33.823 2.187 RESID 70 (H): H 9.160 9.160 9.086 0.074 RESID 71 (K): N 122.760 122.760 123.771 -1.011 RESID 71 (K): HA 5.490 5.490 5.507 -0.017 RESID 71 (K): C 175.500 175.500 174.930 0.570 RESID 71 (K): CA 54.040 54.040 53.880 0.160 RESID 71 (K): CB 35.870 35.870 36.147 -0.277 RESID 71 (K): H 9.460 9.460 9.191 0.269 RESID 72 (I): N 127.870 127.870 125.973 1.897 RESID 72 (I): HA 3.880 3.880 4.223 -0.343 RESID 72 (I): C 175.430 175.430 175.836 -0.406 RESID 72 (I): CA 62.400 62.400 60.720 1.680 RESID 72 (I): CB 38.040 38.040 39.362 -1.322 RESID 72 (I): H 9.320 9.320 8.916 0.404 RESID 73 (H): N 127.690 127.690 125.799 1.891 RESID 73 (H): HA 5.120 5.120 4.632 0.488 RESID 73 (H): C 176.240 176.240 174.821 1.419 RESID 73 (H): CA 56.970 56.970 57.974 -1.004 RESID 73 (H): CB 31.940 31.940 31.715 0.225 RESID 73 (H): H 9.080 9.080 8.348 0.732 RESID 74 (S): N 110.900 110.900 111.936 -1.036 RESID 74 (S): HA 4.760 4.760 4.623 0.137 RESID 74 (S): C 172.620 172.620 172.143 0.477 RESID 74 (S): CA 57.880 57.880 57.548 0.332 RESID 74 (S): CB 66.790 66.790 64.692 2.098 RESID 74 (S): H 8.180 8.180 7.908 0.272 RESID 75 (I): N 123.780 123.780 118.263 5.517 RESID 75 (I): HA 4.680 4.680 5.036 -0.356 RESID 75 (I): C 174.010 174.010 174.148 -0.138 RESID 75 (I): CA 62.140 62.140 59.403 2.737 RESID 75 (I): CB 41.310 41.310 41.866 -0.556 RESID 75 (I): H 8.730 8.730 8.309 0.421 RESID 76 (D): N 127.280 127.280 126.086 1.194 RESID 76 (D): HA 5.080 5.080 5.044 0.036 RESID 76 (D): C 176.680 176.680 175.999 0.681 RESID 76 (D): CA 52.130 52.130 53.102 -0.972 RESID 76 (D): CB 41.550 41.550 41.816 -0.266 RESID 76 (D): H 9.110 9.110 9.097 0.013 RESID 77 (K): N 122.400 122.400 123.157 -0.757 RESID 77 (K): HA 3.980 3.980 3.499 0.481 RESID 77 (K): C 175.980 175.980 177.294 -1.314 RESID 77 (K): CA 57.420 57.420 59.584 -2.164 RESID 77 (K): CB 32.780 32.780 32.361 0.419 RESID 77 (K): H 8.890 8.890 8.639 0.251 RESID 78 (V): N 119.300 119.300 116.922 2.378 RESID 78 (V): HA 3.660 3.660 3.566 0.094 RESID 78 (V): C 176.290 176.290 176.162 0.128 RESID 78 (V): CA 64.420 64.420 64.582 -0.162 RESID 78 (V): CB 32.100 32.100 31.615 0.485 RESID 78 (V): H 8.110 8.110 8.042 0.068 RESID 79 (N): N 114.400 114.400 115.357 -0.957 RESID 79 (N): HA 4.480 4.480 4.638 -0.158 RESID 79 (N): C 173.670 173.670 174.477 -0.807 RESID 79 (N): CA 52.540 52.540 52.947 -0.407 RESID 79 (N): CB 39.090 39.090 37.991 1.099 RESID 79 (N): H 7.700 7.700 7.856 -0.156 RESID 80 (H): N 115.530 115.530 114.590 0.940 RESID 80 (H): C 173.450 173.450 173.250 0.200 RESID 80 (H): CA 56.530 56.530 56.850 -0.320 RESID 80 (H): CB 27.200 27.200 26.589 0.611 RESID 80 (H): H 6.980 6.980 7.026 -0.046 RESID 81 (T): N 109.600 109.600 113.561 -3.961 RESID 81 (T): HA 5.730 5.730 5.060 0.670 RESID 81 (T): C 172.980 172.980 172.733 0.247 RESID 81 (T): CA 60.190 60.190 62.313 -2.123 RESID 81 (T): CB 71.740 71.740 71.721 0.019 RESID 81 (T): H 7.990 7.990 7.861 0.129 RESID 82 (Y): N 125.000 125.000 129.122 -4.122 RESID 82 (Y): HA 5.700 5.700 4.994 0.706 RESID 82 (Y): C 173.600 173.600 173.477 0.123 RESID 82 (Y): CA 55.330 55.330 56.789 -1.460 RESID 82 (Y): CB 42.810 42.810 42.221 0.589 RESID 82 (Y): H 9.300 9.300 9.176 0.124 RESID 83 (S): N 121.820 121.820 122.627 -0.807 RESID 83 (S): HA 5.670 5.670 5.096 0.574 RESID 83 (S): C 173.490 173.490 172.911 0.579 RESID 83 (S): CA 56.420 56.420 56.829 -0.409 RESID 83 (S): CB 65.520 65.520 65.764 -0.244 RESID 83 (S): H 9.090 9.090 8.113 0.977 RESID 84 (Y): N 122.970 122.970 120.644 2.326 RESID 84 (Y): HA 5.230 5.230 5.324 -0.094 RESID 84 (Y): C 172.530 172.530 173.356 -0.826 RESID 84 (Y): CA 56.420 56.420 56.525 -0.105 RESID 84 (Y): CB 40.950 40.950 41.480 -0.530 RESID 84 (Y): H 8.790 8.790 8.861 -0.071 RESID 85 (S): N 114.200 114.200 113.348 0.852 RESID 85 (S): HA 5.700 5.700 5.146 0.554 RESID 85 (S): C 173.180 173.180 172.639 0.541 RESID 85 (S): CA 57.510 57.510 56.841 0.669 RESID 85 (S): CB 65.940 65.940 66.948 -1.008 RESID 85 (S): H 9.350 9.350 9.440 -0.090 RESID 86 (L): N 128.880 128.880 122.181 6.699 RESID 86 (L): HA 5.230 5.230 4.593 0.637 RESID 86 (L): C 176.230 176.230 175.916 0.314 RESID 86 (L): CA 55.590 55.590 53.975 1.615 RESID 86 (L): CB 44.150 44.150 43.867 0.283 RESID 86 (L): H 9.900 9.900 8.987 0.913 RESID 87 (I): N 115.900 115.900 126.038 -10.138 RESID 87 (I): HA 4.930 4.930 4.049 0.881 RESID 87 (I): C 176.080 176.080 175.913 0.167 RESID 87 (I): CA 61.270 61.270 63.303 -2.033 RESID 87 (I): CB 39.830 39.830 38.995 0.835 RESID 87 (I): H 8.180 8.180 8.490 -0.310 RESID 88 (E): N 121.920 121.920 118.985 2.935 RESID 88 (E): HA 4.510 4.510 4.485 0.025 RESID 88 (E): C 174.020 174.020 174.942 -0.922 RESID 88 (E): CA 57.040 57.040 55.130 1.910 RESID 88 (E): CB 34.970 34.970 32.642 2.328 RESID 88 (E): H 7.650 7.650 7.792 -0.142 RESID 89 (G): N 111.650 111.650 108.426 3.224 RESID 89 (G): C 173.800 173.800 173.444 0.356 RESID 89 (G): CA 44.950 44.950 44.455 0.495 RESID 89 (G): H 8.830 8.830 8.120 0.710 RESID 90 (D): N 119.650 119.650 123.386 -3.736 RESID 90 (D): HA 4.360 4.360 4.164 0.196 RESID 90 (D): C 176.570 176.570 177.276 -0.706 RESID 90 (D): CA 57.040 57.040 56.977 0.062 RESID 90 (D): CB 41.280 41.280 40.569 0.711 RESID 90 (D): H 8.430 8.430 8.786 -0.356 RESID 91 (A): N 118.530 118.530 118.931 -0.401 RESID 91 (A): HA 4.240 4.240 4.134 0.106 RESID 91 (A): C 177.740 177.740 178.349 -0.609 RESID 91 (A): CA 53.210 53.210 53.899 -0.689 RESID 91 (A): CB 19.310 19.310 18.831 0.479 RESID 91 (A): H 7.810 7.810 8.317 -0.507 RESID 92 (L): N 117.330 117.330 117.477 -0.147 RESID 92 (L): HA 4.460 4.460 4.397 0.063 RESID 92 (L): C 176.210 176.210 176.626 -0.416 RESID 92 (L): CA 54.020 54.020 55.780 -1.760 RESID 92 (L): CB 40.210 40.210 42.916 -2.706 RESID 92 (L): H 7.600 7.600 7.658 -0.058 RESID 93 (S): N 115.780 115.780 113.441 2.339 RESID 93 (S): HA 4.620 4.620 3.971 0.649 RESID 93 (S): C 173.970 173.970 175.293 -1.323 RESID 93 (S): CA 57.730 57.730 58.849 -1.119 RESID 93 (S): CB 64.920 64.920 63.424 1.496 RESID 93 (S): H 7.910 7.910 8.226 -0.316 RESID 94 (E): N 119.400 119.400 121.076 -1.676 RESID 94 (E): HA 4.160 4.160 4.207 -0.047 RESID 94 (E): C 176.570 176.570 177.548 -0.978 RESID 94 (E): CA 58.700 58.700 59.039 -0.339 RESID 94 (E): CB 29.210 29.210 29.480 -0.270 RESID 94 (E): H 8.850 8.850 8.944 -0.094 RESID 95 (N): N 113.460 113.460 115.412 -1.952 RESID 95 (N): HA 4.800 4.800 4.636 0.164 RESID 95 (N): C 174.070 174.070 174.558 -0.488 RESID 95 (N): CA 54.120 54.120 55.112 -0.992 RESID 95 (N): CB 39.350 39.350 39.299 0.051 RESID 95 (N): H 8.290 8.290 8.319 -0.029 RESID 96 (I): N 120.610 120.610 113.982 6.628 RESID 96 (I): HA 4.190 4.190 4.587 -0.397 RESID 96 (I): CA 60.930 60.930 60.494 0.436 RESID 96 (I): CB 38.870 38.870 39.436 -0.566 RESID 96 (I): H 7.770 7.770 7.478 0.292 RESID 97 (E): N 126.670 126.670 126.753 -0.083 RESID 97 (E): HA 4.790 4.790 4.591 0.199 RESID 97 (E): CA 56.200 56.200 55.401 0.799 RESID 97 (E): CB 32.950 32.950 31.215 1.735 RESID 97 (E): H 8.460 8.460 8.459 0.001 RESID 98 (K): HA 4.710 4.710 4.420 0.290 RESID 98 (K): C 173.650 173.650 173.934 -0.284 RESID 98 (K): CA 55.970 55.970 56.917 -0.947 RESID 98 (K): CB 34.800 34.800 33.941 0.859 RESID 99 (I): N 120.290 120.290 125.478 -5.188 RESID 99 (I): HA 4.790 4.790 4.750 0.040 RESID 99 (I): C 174.690 174.690 173.806 0.884 RESID 99 (I): CA 60.300 60.300 59.629 0.671 RESID 99 (I): CB 41.550 41.550 41.036 0.514 RESID 99 (I): H 7.720 7.720 8.095 -0.375 RESID 100 (D): N 126.970 126.970 127.295 -0.325 RESID 100 (D): HA 5.100 5.100 4.870 0.230 RESID 100 (D): C 174.490 174.490 174.210 0.280 RESID 100 (D): CA 52.630 52.630 52.181 0.449 RESID 100 (D): CB 42.850 42.850 42.184 0.666 RESID 100 (D): H 9.220 9.220 7.951 1.269 RESID 101 (Y): N 120.640 120.640 124.253 -3.613 RESID 101 (Y): HA 5.280 5.280 4.926 0.354 RESID 101 (Y): C 175.740 175.740 175.489 0.251 RESID 101 (Y): CA 56.980 56.980 56.698 0.282 RESID 101 (Y): CB 41.640 41.640 40.647 0.993 RESID 101 (Y): H 9.140 9.140 8.786 0.354 RESID 102 (E): N 122.040 122.040 121.810 0.230 RESID 102 (E): HA 5.130 5.130 4.813 0.317 RESID 102 (E): C 175.360 175.360 175.540 -0.180 RESID 102 (E): CA 55.870 55.870 55.409 0.461 RESID 102 (E): CB 33.070 33.070 33.901 -0.831 RESID 102 (E): H 8.670 8.670 8.772 -0.102 RESID 103 (T): N 125.840 125.840 120.277 5.563 RESID 103 (T): HA 5.580 5.580 5.083 0.497 RESID 103 (T): C 172.780 172.780 173.374 -0.594 RESID 103 (T): CA 62.150 62.150 61.401 0.749 RESID 103 (T): CB 71.750 71.750 71.335 0.415 RESID 103 (T): H 9.550 9.550 9.345 0.205 RESID 104 (K): N 126.990 126.990 127.452 -0.462 RESID 104 (K): HA 5.240 5.240 4.834 0.406 RESID 104 (K): C 174.300 174.300 174.087 0.213 RESID 104 (K): CA 55.330 55.330 55.548 -0.218 RESID 104 (K): CB 35.940 35.940 36.144 -0.204 RESID 104 (K): H 9.430 9.430 8.551 0.879 RESID 105 (L): N 124.700 124.700 128.250 -3.550 RESID 105 (L): HA 5.210 5.210 4.602 0.608 RESID 105 (L): C 175.780 175.780 175.781 -0.001 RESID 105 (L): CA 54.620 54.620 54.278 0.342 RESID 105 (L): CB 41.950 41.950 43.013 -1.063 RESID 105 (L): H 8.410 8.410 8.444 -0.034 RESID 106 (V): N 123.290 123.290 122.742 0.548 RESID 106 (V): HA 4.430 4.430 4.447 -0.017 RESID 106 (V): C 175.560 175.560 174.616 0.944 RESID 106 (V): CA 60.470 60.470 60.361 0.109 RESID 106 (V): CB 35.020 35.020 35.882 -0.862 RESID 106 (V): H 9.180 9.180 9.118 0.062 RESID 107 (S): N 121.800 121.800 119.240 2.560 RESID 107 (S): HA 4.660 4.660 4.763 -0.103 RESID 107 (S): C 173.600 173.600 173.532 0.068 RESID 107 (S): CA 59.860 59.860 56.971 2.889 RESID 107 (S): CB 63.250 63.250 65.122 -1.872 RESID 107 (S): H 8.910 8.910 8.333 0.577 RESID 108 (A): N 129.210 129.210 126.270 2.940 RESID 108 (A): HA 4.630 4.630 4.904 -0.274 RESID 108 (A): CA 49.620 49.620 48.583 1.038 RESID 108 (A): CB 18.800 18.800 18.659 0.141 RESID 108 (A): H 8.310 8.310 8.392 -0.082 RESID 109 (P): HA 4.420 4.420 4.222 0.198 RESID 109 (P): CA 63.700 63.700 64.777 -1.077 RESID 109 (P): CB 32.200 32.200 31.422 0.778 RESID 110 (H): HA 4.770 4.770 4.509 0.261 RESID 110 (H): C 175.760 175.760 176.255 -0.495 RESID 110 (H): CA 55.390 55.390 56.659 -1.269 RESID 110 (H): CB 29.410 29.410 29.654 -0.243 RESID 111 (G): N 108.720 108.720 107.480 1.240 RESID 111 (G): C 174.390 174.390 173.842 0.548 RESID 111 (G): CA 45.130 45.130 45.205 -0.075 RESID 111 (G): H 7.730 7.730 7.889 -0.159 RESID 112 (G): N 107.670 107.670 108.253 -0.583 RESID 112 (G): C 174.150 174.150 173.223 0.927 RESID 112 (G): CA 44.420 44.420 44.274 0.146 RESID 112 (G): H 7.600 7.600 7.867 -0.267 RESID 113 (T): N 119.830 119.830 116.414 3.416 RESID 113 (T): HA 5.060 5.060 4.837 0.223 RESID 113 (T): C 173.250 173.250 173.440 -0.190 RESID 113 (T): CA 62.990 62.990 62.158 0.832 RESID 113 (T): CB 72.270 72.270 70.445 1.825 RESID 113 (T): H 9.070 9.070 8.054 1.016 RESID 114 (I): N 127.600 127.600 127.974 -0.374 RESID 114 (I): HA 4.510 4.510 4.347 0.163 RESID 114 (I): C 174.370 174.370 174.558 -0.188 RESID 114 (I): CA 61.160 61.160 61.260 -0.100 RESID 114 (I): CB 39.970 39.970 39.031 0.939 RESID 114 (I): H 9.490 9.490 9.127 0.363 RESID 115 (I): N 129.200 129.200 127.471 1.729 RESID 115 (I): HA 4.500 4.500 4.814 -0.314 RESID 115 (I): C 175.000 175.000 174.829 0.171 RESID 115 (I): CA 61.400 61.400 59.983 1.417 RESID 115 (I): CB 38.000 38.000 40.260 -2.260 RESID 115 (I): H 9.220 9.220 9.363 -0.143 RESID 116 (K): N 127.550 127.550 127.759 -0.209 RESID 116 (K): HA 5.170 5.170 5.328 -0.158 RESID 116 (K): C 176.300 176.300 175.685 0.615 RESID 116 (K): CA 55.370 55.370 54.879 0.491 RESID 116 (K): CB 34.580 34.580 35.175 -0.595 RESID 116 (K): H 9.130 9.130 8.819 0.311 RESID 117 (T): N 120.940 120.940 122.498 -1.558 RESID 117 (T): HA 5.730 5.730 5.295 0.435 RESID 117 (T): C 174.620 174.620 173.840 0.780 RESID 117 (T): CA 60.990 60.990 61.555 -0.565 RESID 117 (T): CB 71.750 71.750 71.382 0.368 RESID 117 (T): H 9.020 9.020 9.054 -0.034 RESID 118 (T): N 125.750 125.750 124.567 1.183 RESID 118 (T): HA 5.170 5.170 5.551 -0.381 RESID 118 (T): C 173.760 173.760 173.399 0.361 RESID 118 (T): CA 61.800 61.800 61.387 0.413 RESID 118 (T): CB 70.720 70.720 70.602 0.118 RESID 118 (T): H 9.500 9.500 8.698 0.802 RESID 119 (S): N 122.250 122.250 120.401 1.849 RESID 119 (S): HA 5.270 5.270 5.127 0.143 RESID 119 (S): C 172.960 172.960 172.879 0.081 RESID 119 (S): CA 55.860 55.860 56.622 -0.762 RESID 119 (S): CB 66.720 66.720 66.156 0.564 RESID 119 (S): H 9.410 9.410 9.267 0.143 RESID 120 (K): N 124.120 124.120 124.639 -0.519 RESID 120 (K): HA 5.240 5.240 4.855 0.385 RESID 120 (K): C 174.780 174.780 174.835 -0.055 RESID 120 (K): CA 54.830 54.830 55.271 -0.441 RESID 120 (K): CB 36.160 36.160 36.304 -0.144 RESID 120 (K): H 9.150 9.150 7.736 1.414 RESID 121 (Y): N 126.500 126.500 123.980 2.520 RESID 121 (Y): CA 58.000 58.000 57.720 0.280 RESID 121 (Y): CB 40.200 40.200 41.341 -1.141 RESID 121 (Y): H 9.800 9.800 9.008 0.792 RESID 122 (H): C 174.670 174.670 174.271 0.399 RESID 123 (T): N 125.750 125.750 110.212 15.538 RESID 123 (T): HA 5.400 5.400 4.605 0.795 RESID 123 (T): C 174.460 174.460 173.965 0.495 RESID 123 (T): CA 60.230 60.230 60.747 -0.517 RESID 123 (T): CB 71.260 71.260 71.651 -0.391 RESID 123 (T): H 8.920 8.920 8.185 0.735 RESID 124 (K): N 121.170 121.170 123.716 -2.546 RESID 124 (K): HA 4.760 4.760 4.108 0.652 RESID 124 (K): C 176.450 176.450 176.962 -0.512 RESID 124 (K): CA 55.510 55.510 58.338 -2.828 RESID 124 (K): CB 33.900 33.900 32.812 1.088 RESID 124 (K): H 8.590 8.590 8.597 -0.007 RESID 125 (G): N 110.070 110.070 106.212 3.858 RESID 125 (G): C 173.620 173.620 174.842 -1.222 RESID 125 (G): CA 45.270 45.270 45.860 -0.590 RESID 125 (G): H 8.390 8.390 8.369 0.021 RESID 126 (D): N 120.070 120.070 121.070 -1.000 RESID 126 (D): HA 4.670 4.670 4.877 -0.207 RESID 126 (D): C 175.580 175.580 175.377 0.203 RESID 126 (D): CA 54.290 54.290 54.005 0.285 RESID 126 (D): CB 40.360 40.360 41.189 -0.829 RESID 126 (D): H 8.440 8.440 8.529 -0.089 RESID 127 (V): N 119.620 119.620 121.454 -1.834 RESID 127 (V): HA 4.240 4.240 4.179 0.061 RESID 127 (V): C 174.610 174.610 175.185 -0.575 RESID 127 (V): CA 61.230 61.230 61.003 0.227 RESID 127 (V): CB 34.250 34.250 31.510 2.740 RESID 127 (V): H 7.620 7.620 8.024 -0.404 RESID 128 (E): N 125.030 125.030 126.570 -1.540 RESID 128 (E): HA 4.130 4.130 4.577 -0.447 RESID 128 (E): C 175.680 175.680 175.628 0.052 RESID 128 (E): CA 55.540 55.540 55.628 -0.088 RESID 128 (E): CB 30.790 30.790 31.609 -0.819 RESID 128 (E): H 8.330 8.330 8.463 -0.133 RESID 129 (I): N 124.070 124.070 119.984 4.086 RESID 129 (I): HA 3.960 3.960 4.410 -0.450 RESID 129 (I): C 175.960 175.960 174.392 1.568 RESID 129 (I): CA 59.350 59.350 59.776 -0.426 RESID 129 (I): CB 36.680 36.680 40.281 -3.601 RESID 129 (I): H 7.380 7.380 8.112 -0.732 RESID 130 (K): N 127.800 127.800 122.427 5.373 RESID 130 (K): HA 4.280 4.280 4.589 -0.309 RESID 130 (K): C 177.660 177.660 176.751 0.909 RESID 130 (K): CA 55.850 55.850 55.594 0.255 RESID 130 (K): CB 32.810 32.810 33.171 -0.361 RESID 130 (K): H 8.790 8.790 8.712 0.078 RESID 131 (E): N 125.060 125.060 125.700 -0.640 RESID 131 (E): HA 3.810 3.810 3.866 -0.056 RESID 131 (E): C 178.630 178.630 178.222 0.408 RESID 131 (E): CA 59.510 59.510 59.985 -0.475 RESID 131 (E): CB 29.300 29.300 29.706 -0.406 RESID 131 (E): H 8.880 8.880 9.167 -0.287 RESID 132 (E): N 117.220 117.220 117.451 -0.231 RESID 132 (E): HA 3.980 3.980 3.932 0.048 RESID 132 (E): C 178.630 178.630 179.040 -0.410 RESID 132 (E): CA 59.610 59.610 59.175 0.435 RESID 132 (E): CB 28.980 28.980 29.024 -0.044 RESID 132 (E): H 9.200 9.200 8.838 0.362 RESID 133 (H): N 119.810 119.810 118.405 1.405 RESID 133 (H): HA 4.470 4.470 4.407 0.063 RESID 133 (H): C 178.430 178.430 177.815 0.615 RESID 133 (H): CA 59.130 59.130 58.136 0.994 RESID 133 (H): CB 31.320 31.320 29.688 1.632 RESID 133 (H): H 7.500 7.500 7.363 0.137 RESID 134 (V): N 120.370 120.370 119.900 0.470 RESID 134 (V): HA 3.650 3.650 3.346 0.304 RESID 134 (V): C 179.170 179.170 177.406 1.764 RESID 134 (V): CA 65.180 65.180 66.282 -1.102 RESID 134 (V): CB 31.710 31.710 30.834 0.876 RESID 134 (V): H 7.290 7.290 7.952 -0.662 RESID 135 (K): N 121.310 121.310 119.971 1.339 RESID 135 (K): HA 3.960 3.960 3.629 0.331 RESID 135 (K): C 178.310 178.310 178.598 -0.288 RESID 135 (K): CA 59.330 59.330 59.891 -0.561 RESID 135 (K): CB 32.180 32.180 32.174 0.006 RESID 135 (K): H 8.310 8.310 8.268 0.042 RESID 136 (A): N 121.150 121.150 120.735 0.415 RESID 136 (A): HA 4.230 4.230 4.086 0.144 RESID 136 (A): C 180.930 180.930 179.584 1.346 RESID 136 (A): CA 55.020 55.020 55.307 -0.287 RESID 136 (A): CB 17.750 17.750 18.125 -0.375 RESID 136 (A): H 7.950 7.950 7.567 0.383 RESID 137 (G): N 105.640 105.640 106.629 -0.989 RESID 137 (G): C 177.000 177.000 176.323 0.677 RESID 137 (G): CA 47.160 47.160 47.099 0.061 RESID 137 (G): H 7.930 7.930 7.704 0.226 RESID 138 (K): N 124.210 124.210 122.640 1.570 RESID 138 (K): HA 4.230 4.230 4.182 0.048 RESID 138 (K): C 178.860 178.860 178.439 0.421 RESID 138 (K): CA 59.790 59.790 59.834 -0.044 RESID 138 (K): CB 32.670 32.670 32.423 0.246 RESID 138 (K): H 7.960 7.960 7.580 0.380 RESID 139 (E): N 119.720 119.720 119.339 0.381 RESID 139 (E): HA 4.140 4.140 4.079 0.061 RESID 139 (E): C 179.710 179.710 178.873 0.837 RESID 139 (E): CA 59.180 59.180 59.728 -0.548 RESID 139 (E): CB 29.300 29.300 29.533 -0.233 RESID 139 (E): H 8.370 8.370 7.872 0.498 RESID 140 (K): N 120.270 120.270 119.115 1.155 RESID 140 (K): HA 4.110 4.110 3.988 0.122 RESID 140 (K): C 179.210 179.210 179.182 0.028 RESID 140 (K): CA 59.610 59.610 59.809 -0.199 RESID 140 (K): CB 32.380 32.380 32.310 0.070 RESID 140 (K): H 8.140 8.140 7.936 0.204 RESID 141 (A): N 121.910 121.910 121.227 0.683 RESID 141 (A): HA 4.040 4.040 4.199 -0.159 RESID 141 (A): C 179.530 179.530 179.742 -0.212 RESID 141 (A): CA 55.020 55.020 54.991 0.029 RESID 141 (A): CB 18.380 18.380 18.359 0.021 RESID 141 (A): H 7.730 7.730 7.797 -0.067 RESID 142 (A): N 120.440 120.440 121.767 -1.327 RESID 142 (A): HA 3.880 3.880 4.153 -0.273 RESID 142 (A): C 180.080 180.080 179.018 1.062 RESID 142 (A): CA 54.900 54.900 55.316 -0.416 RESID 142 (A): CB 18.230 18.230 18.139 0.091 RESID 142 (A): H 8.280 8.280 8.041 0.239 RESID 143 (H): N 118.280 118.280 118.877 -0.597 RESID 143 (H): HA 4.350 4.350 4.273 0.077 RESID 143 (H): C 177.350 177.350 177.687 -0.337 RESID 143 (H): CA 59.430 59.430 60.169 -0.739 RESID 143 (H): CB 30.750 30.750 30.209 0.541 RESID 143 (H): H 8.030 8.030 8.433 -0.403 RESID 144 (L): N 118.820 118.820 119.146 -0.326 RESID 144 (L): HA 3.910 3.910 3.815 0.095 RESID 144 (L): C 179.040 179.040 178.924 0.116 RESID 144 (L): CA 58.080 58.080 57.745 0.335 RESID 144 (L): CB 40.960 40.960 41.508 -0.548 RESID 144 (L): H 7.700 7.700 7.745 -0.045 RESID 145 (F): N 116.920 116.920 116.941 -0.021 RESID 145 (F): HA 4.000 4.000 4.004 -0.004 RESID 145 (F): C 177.900 177.900 177.550 0.350 RESID 145 (F): CA 62.150 62.150 62.368 -0.218 RESID 145 (F): CB 37.750 37.750 37.894 -0.144 RESID 145 (F): H 8.100 8.100 7.911 0.189 RESID 146 (K): N 119.710 119.710 119.257 0.453 RESID 146 (K): HA 4.130 4.130 3.896 0.234 RESID 146 (K): C 177.750 177.750 178.255 -0.505 RESID 146 (K): CA 58.900 58.900 59.467 -0.567 RESID 146 (K): CB 32.280 32.280 32.064 0.216 RESID 146 (K): H 8.040 8.040 7.359 0.681 RESID 147 (L): N 118.970 118.970 119.808 -0.838 RESID 147 (L): HA 4.000 4.000 4.108 -0.108 RESID 147 (L): C 180.460 180.460 179.381 1.079 RESID 147 (L): CA 57.470 57.470 57.286 0.184 RESID 147 (L): CB 42.400 42.400 40.804 1.596 RESID 147 (L): H 7.960 7.960 7.536 0.424 RESID 148 (I): N 121.410 121.410 120.298 1.112 RESID 148 (I): HA 3.540 3.540 3.655 -0.115 RESID 148 (I): C 177.030 177.030 178.551 -1.521 RESID 148 (I): CA 65.400 65.400 64.411 0.989 RESID 148 (I): CB 37.690 37.690 36.370 1.319 RESID 148 (I): H 8.200 8.200 7.899 0.301 RESID 149 (E): N 120.450 120.450 120.993 -0.543 RESID 149 (E): HA 3.680 3.680 4.083 -0.403 RESID 149 (E): C 178.540 178.540 179.224 -0.684 RESID 149 (E): CA 60.320 60.320 59.735 0.585 RESID 149 (E): CB 28.830 28.830 29.681 -0.851 RESID 149 (E): H 8.680 8.680 7.876 0.804 RESID 150 (G): N 104.450 104.450 107.003 -2.553 RESID 150 (G): C 175.670 175.670 175.847 -0.177 RESID 150 (G): CA 47.250 47.250 46.797 0.453 RESID 150 (G): H 8.180 8.180 7.930 0.250 RESID 151 (Y): N 122.120 122.120 124.256 -2.136 RESID 151 (Y): HA 4.380 4.380 4.188 0.192 RESID 151 (Y): C 179.360 179.360 177.423 1.937 RESID 151 (Y): CA 62.320 62.320 61.772 0.548 RESID 151 (Y): CB 36.390 36.390 38.720 -2.330 RESID 151 (Y): H 7.910 7.910 8.482 -0.572 RESID 152 (L): N 120.020 120.020 117.639 2.381 RESID 152 (L): HA 4.030 4.030 4.081 -0.051 RESID 152 (L): C 180.320 180.320 178.636 1.684 RESID 152 (L): CA 57.760 57.760 57.510 0.250 RESID 152 (L): CB 41.000 41.000 41.772 -0.772 RESID 152 (L): H 8.630 8.630 7.944 0.686 RESID 153 (K): N 119.730 119.730 117.299 2.431 RESID 153 (K): HA 3.970 3.970 4.090 -0.120 RESID 153 (K): C 178.150 178.150 177.792 0.358 RESID 153 (K): CA 59.400 59.400 58.271 1.129 RESID 153 (K): CB 32.350 32.350 32.525 -0.175 RESID 153 (K): H 8.260 8.260 7.713 0.547 RESID 154 (D): N 117.020 117.020 118.163 -1.143 RESID 154 (D): HA 4.000 4.000 4.477 -0.477 RESID 154 (D): C 175.660 175.660 177.389 -1.729 RESID 154 (D): CA 55.030 55.030 56.271 -1.241 RESID 154 (D): H 7.560 7.560 8.121 -0.561 RESID 155 (H): N 117.160 117.160 118.922 -1.762 RESID 155 (H): HA 4.900 4.900 4.732 0.168 RESID 155 (H): CA 54.150 54.150 53.934 0.216 RESID 155 (H): CB 27.990 27.990 30.280 -2.290 RESID 155 (H): H 7.430 7.430 7.816 -0.386 N HA C CA CB H RESID 4 (Y): -3.885 0.014 -0.431 0.829 0.007 0.327 RESID 5 (T): 3.110 0.807 -0.236 -0.598 0.612 -0.025 RESID 6 (Y): -0.481 0.527 -0.074 0.055 0.566 0.438 RESID 7 (E): -1.898 0.461 0.564 0.272 0.454 0.012 RESID 8 (N): -4.535 0.038 ----- 0.221 1.722 -0.386 RESID 9 (E): -4.081 0.748 -0.467 -0.671 2.323 -0.434 RESID 10 (F): -4.416 0.117 0.691 -1.784 -1.858 -0.483 RESID 11 (T): -3.503 0.256 0.102 1.032 0.322 1.067 RESID 12 (S): -1.202 ----- 0.771 -0.638 0.132 0.074 RESID 13 (D): 5.663 -0.014 -2.148 1.467 -0.643 0.377 RESID 14 (I): 7.604 0.372 ----- -4.057 -0.035 0.223 RESID 15 (P): ----- -0.227 -0.771 0.502 0.908 ----- RESID 16 (A): 0.990 0.009 ----- 0.035 0.212 0.076 RESID 17 (P): ----- -0.528 0.400 0.593 -0.410 ----- RESID 18 (K): -2.325 -0.036 ----- -0.223 0.438 -1.388 RESID 19 (L): -1.307 -0.410 0.543 0.388 -0.201 -0.446 RESID 20 (F): -1.805 -0.370 0.516 1.079 0.143 0.541 RESID 21 (K): -1.656 -0.226 -1.952 0.276 0.480 -0.713 RESID 22 (A): -1.638 0.553 -3.390 1.260 1.596 -0.033 RESID 23 (F): -7.046 0.111 -0.434 -1.632 0.480 0.477 RESID 24 (V): -2.571 -0.098 0.376 0.816 -0.920 -0.158 RESID 25 (L): -6.245 -0.111 ----- 0.190 -0.895 -0.509 RESID 26 (D): 0.950 0.803 1.068 -0.789 3.190 0.338 RESID 27 (A): -0.200 0.178 0.134 1.257 1.126 -1.290 RESID 28 (D): -3.106 -0.144 -1.184 -1.689 -0.563 0.058 RESID 29 (N): -2.814 0.197 -0.473 -1.402 1.399 -0.505 RESID 30 (L): -2.013 0.295 ----- 0.339 1.261 -0.091 RESID 31 (I): -3.371 0.224 ----- -0.530 -1.250 0.207 RESID 32 (P): ----- 0.423 -0.126 1.074 0.249 ----- RESID 33 (K): -5.846 0.119 -0.834 0.009 0.949 -0.520 RESID 34 (I): -5.614 0.486 -0.386 -1.155 1.814 -0.028 RESID 35 (A): 4.538 0.326 ----- -0.304 0.001 1.821 RESID 36 (P): ----- 0.427 0.057 -0.240 -0.761 ----- RESID 37 (Q): -1.253 0.085 0.815 -0.607 -0.563 0.185 RESID 38 (A): 3.732 -0.025 0.902 -0.049 0.055 0.760 RESID 39 (V): 6.254 -0.247 -2.187 3.572 -1.141 0.450 RESID 40 (K): 2.845 0.277 0.377 -2.052 0.934 0.156 RESID 41 (C): -3.407 0.224 -1.743 -2.324 -0.315 -0.069 RESID 42 (A): -3.504 0.595 -0.665 -0.643 2.635 0.081 RESID 43 (E): -3.134 -0.003 ----- -0.279 0.797 0.005 RESID 44 (I): ----- -0.419 0.084 1.403 -0.821 ----- RESID 45 (L): 1.397 0.200 -0.197 -0.150 0.198 0.206 RESID 46 (E): 2.486 0.118 -0.713 -0.139 0.405 0.207 RESID 47 (G): -0.572 ----- -0.126 -0.898 ----- -0.134 RESID 48 (D): -6.108 0.420 1.523 -1.742 2.078 -0.441 RESID 49 (G): 6.974 ----- 0.546 0.131 ----- 0.366 RESID 50 (G): -1.094 ----- ----- 0.817 ----- -0.006 RESID 51 (P): ----- -0.274 -0.842 1.494 0.152 ----- RESID 52 (G): 0.690 ----- 0.042 -0.922 ----- 0.401 RESID 53 (T): 3.193 0.203 -0.610 0.462 -0.162 0.544 RESID 54 (I): -1.703 0.748 0.407 -0.878 0.528 -0.076 RESID 55 (K): -0.038 0.129 -1.456 -0.571 0.903 0.016 RESID 56 (K): 0.225 0.341 0.899 -0.966 -0.266 0.189 RESID 57 (I): 4.606 0.293 0.108 0.258 -1.533 -0.033 RESID 58 (T): -0.581 0.433 0.921 0.053 0.796 0.411 RESID 59 (F): -1.946 0.029 -2.088 -1.142 0.736 0.108 RESID 60 (G): -6.072 ----- 0.269 0.933 ----- -0.185 RESID 61 (E): -0.120 -0.011 ----- -0.720 1.425 -0.073 RESID 62 (G): -1.898 ----- ----- 1.484 ----- 0.863 RESID 66 (G): ----- ----- 4.627 0.208 ----- ----- RESID 67 (Y): -2.053 -0.038 0.935 0.400 -0.261 0.264 RESID 68 (V): -4.716 0.182 0.807 -0.123 0.939 0.011 RESID 69 (K): -5.293 0.580 0.249 0.639 1.011 -0.543 RESID 70 (H): 1.982 0.885 1.059 -3.522 2.187 0.074 RESID 71 (K): -1.011 -0.017 0.570 0.160 -0.277 0.269 RESID 72 (I): 1.897 -0.343 -0.406 1.680 -1.322 0.404 RESID 73 (H): 1.891 0.488 1.419 -1.004 0.225 0.732 RESID 74 (S): -1.036 0.137 0.477 0.332 2.098 0.272 RESID 75 (I): 5.517 -0.356 -0.138 2.737 -0.556 0.421 RESID 76 (D): 1.194 0.036 0.681 -0.972 -0.266 0.013 RESID 77 (K): -0.757 0.481 -1.314 -2.164 0.419 0.251 RESID 78 (V): 2.378 0.094 0.128 -0.162 0.485 0.068 RESID 79 (N): -0.957 -0.158 -0.807 -0.407 1.099 -0.156 RESID 80 (H): 0.940 ----- 0.200 -0.320 0.611 -0.046 RESID 81 (T): -3.961 0.670 0.247 -2.123 0.019 0.129 RESID 82 (Y): -4.122 0.706 0.123 -1.460 0.589 0.124 RESID 83 (S): -0.807 0.574 0.579 -0.409 -0.244 0.977 RESID 84 (Y): 2.326 -0.094 -0.826 -0.105 -0.530 -0.071 RESID 85 (S): 0.852 0.554 0.541 0.669 -1.008 -0.090 RESID 86 (L): 6.699 0.637 0.314 1.615 0.283 0.913 RESID 87 (I): -10.138 0.881 0.167 -2.033 0.835 -0.310 RESID 88 (E): 2.935 0.025 -0.922 1.910 2.328 -0.142 RESID 89 (G): 3.224 ----- 0.356 0.495 ----- 0.710 RESID 90 (D): -3.736 0.196 -0.706 0.062 0.711 -0.356 RESID 91 (A): -0.401 0.106 -0.609 -0.689 0.479 -0.507 RESID 92 (L): -0.147 0.063 -0.416 -1.760 -2.706 -0.058 RESID 93 (S): 2.339 0.649 -1.323 -1.119 1.496 -0.316 RESID 94 (E): -1.676 -0.047 -0.978 -0.339 -0.270 -0.094 RESID 95 (N): -1.952 0.164 -0.488 -0.992 0.051 -0.029 RESID 96 (I): 6.628 -0.397 ----- 0.436 -0.566 0.292 RESID 97 (E): -0.083 0.199 ----- 0.799 1.735 0.001 RESID 98 (K): ----- 0.290 -0.284 -0.947 0.859 ----- RESID 99 (I): -5.188 0.040 0.884 0.671 0.514 -0.375 RESID 100 (D): -0.325 0.230 0.280 0.449 0.666 1.269 RESID 101 (Y): -3.613 0.354 0.251 0.282 0.993 0.354 RESID 102 (E): 0.230 0.317 -0.180 0.461 -0.831 -0.102 RESID 103 (T): 5.563 0.497 -0.594 0.749 0.415 0.205 RESID 104 (K): -0.462 0.406 0.213 -0.218 -0.204 0.879 RESID 105 (L): -3.550 0.608 -0.001 0.342 -1.063 -0.034 RESID 106 (V): 0.548 -0.017 0.944 0.109 -0.862 0.062 RESID 107 (S): 2.560 -0.103 0.068 2.889 -1.872 0.577 RESID 108 (A): 2.940 -0.274 ----- 1.038 0.141 -0.082 RESID 109 (P): ----- 0.198 ----- -1.077 0.778 ----- RESID 110 (H): ----- 0.261 -0.495 -1.269 -0.243 ----- RESID 111 (G): 1.240 ----- 0.548 -0.075 ----- -0.159 RESID 112 (G): -0.583 ----- 0.927 0.146 ----- -0.267 RESID 113 (T): 3.416 0.223 -0.190 0.832 1.825 1.016 RESID 114 (I): -0.374 0.163 -0.188 -0.100 0.939 0.363 RESID 115 (I): 1.729 -0.314 0.171 1.417 -2.260 -0.143 RESID 116 (K): -0.209 -0.158 0.615 0.491 -0.595 0.311 RESID 117 (T): -1.558 0.435 0.780 -0.565 0.368 -0.034 RESID 118 (T): 1.183 -0.381 0.361 0.413 0.118 0.802 RESID 119 (S): 1.849 0.143 0.081 -0.762 0.564 0.143 RESID 120 (K): -0.519 0.385 -0.055 -0.441 -0.144 1.414 RESID 121 (Y): 2.520 ----- ----- 0.280 -1.141 0.792 RESID 122 (H): ----- ----- 0.399 ----- ----- ----- RESID 123 (T): 15.538 0.795 0.495 -0.517 -0.391 0.735 RESID 124 (K): -2.546 0.652 -0.512 -2.828 1.088 -0.007 RESID 125 (G): 3.858 ----- -1.222 -0.590 ----- 0.021 RESID 126 (D): -1.000 -0.207 0.203 0.285 -0.829 -0.089 RESID 127 (V): -1.834 0.061 -0.575 0.227 2.740 -0.404 RESID 128 (E): -1.540 -0.447 0.052 -0.088 -0.819 -0.133 RESID 129 (I): 4.086 -0.450 1.568 -0.426 -3.601 -0.732 RESID 130 (K): 5.373 -0.309 0.909 0.255 -0.361 0.078 RESID 131 (E): -0.640 -0.056 0.408 -0.475 -0.406 -0.287 RESID 132 (E): -0.231 0.048 -0.410 0.435 -0.044 0.362 RESID 133 (H): 1.405 0.063 0.615 0.994 1.632 0.137 RESID 134 (V): 0.470 0.304 1.764 -1.102 0.876 -0.662 RESID 135 (K): 1.339 0.331 -0.288 -0.561 0.006 0.042 RESID 136 (A): 0.415 0.144 1.346 -0.287 -0.375 0.383 RESID 137 (G): -0.989 ----- 0.677 0.061 ----- 0.226 RESID 138 (K): 1.570 0.048 0.421 -0.044 0.246 0.380 RESID 139 (E): 0.381 0.061 0.837 -0.548 -0.233 0.498 RESID 140 (K): 1.155 0.122 0.028 -0.199 0.070 0.204 RESID 141 (A): 0.683 -0.159 -0.212 0.029 0.021 -0.067 RESID 142 (A): -1.327 -0.273 1.062 -0.416 0.091 0.239 RESID 143 (H): -0.597 0.077 -0.337 -0.739 0.541 -0.403 RESID 144 (L): -0.326 0.095 0.116 0.335 -0.548 -0.045 RESID 145 (F): -0.021 -0.004 0.350 -0.218 -0.144 0.189 RESID 146 (K): 0.453 0.234 -0.505 -0.567 0.216 0.681 RESID 147 (L): -0.838 -0.108 1.079 0.184 1.596 0.424 RESID 148 (I): 1.112 -0.115 -1.521 0.989 1.319 0.301 RESID 149 (E): -0.543 -0.403 -0.684 0.585 -0.851 0.804 RESID 150 (G): -2.553 ----- -0.177 0.453 ----- 0.250 RESID 151 (Y): -2.136 0.192 1.937 0.548 -2.330 -0.572 RESID 152 (L): 2.381 -0.051 1.684 0.250 -0.772 0.686 RESID 153 (K): 2.431 -0.120 0.358 1.129 -0.175 0.547 RESID 154 (D): -1.143 -0.477 -1.729 -1.241 ----- -0.561 RESID 155 (H): -1.762 0.168 ----- 0.216 -2.290 -0.386 DATA CS_STAT_INFO N RMS: 3.357 ppm Count: 139 Average Difference: 0.154 +/- 3.365 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 159 Average Difference: -0.147 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 131 Average Difference: -0.041 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 149 Average Difference: 0.096 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 135 Average Difference: -0.190 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 139 Average Difference: -0.115 +/- 0.469 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 120.319 -0.409 RESID 3 (V): HA 4.920 4.920 4.099 0.821 RESID 3 (V): CA 61.020 61.020 61.016 0.004 RESID 3 (V): CB 34.130 34.130 33.232 0.898 RESID 3 (V): H 7.630 7.630 7.804 -0.174 RESID 4 (Y): N 119.930 119.930 124.532 -4.602 RESID 4 (Y): HA 4.670 4.670 4.736 -0.066 RESID 4 (Y): C 174.670 174.670 175.649 -0.979 RESID 4 (Y): CA 57.470 57.470 56.798 0.672 RESID 4 (Y): CB 41.270 41.270 40.721 0.549 RESID 4 (Y): H 8.660 8.660 8.188 0.472 RESID 5 (T): N 119.930 119.930 118.425 1.505 RESID 5 (T): HA 5.290 5.290 4.715 0.575 RESID 5 (T): C 173.180 173.180 173.421 -0.241 RESID 5 (T): CA 61.780 61.780 61.798 -0.018 RESID 5 (T): CB 70.360 70.360 69.902 0.458 RESID 5 (T): H 8.230 8.230 8.412 -0.182 RESID 6 (Y): N 125.060 125.060 126.954 -1.894 RESID 6 (Y): HA 5.290 5.290 4.768 0.522 RESID 6 (Y): C 174.380 174.380 173.322 1.058 RESID 6 (Y): CA 57.110 57.110 56.910 0.200 RESID 6 (Y): CB 41.850 41.850 41.778 0.072 RESID 6 (Y): H 9.210 9.210 8.578 0.632 RESID 7 (E): N 122.360 122.360 127.697 -5.337 RESID 7 (E): HA 5.360 5.360 4.819 0.541 RESID 7 (E): C 175.390 175.390 174.501 0.889 RESID 7 (E): CA 54.980 54.980 54.625 0.355 RESID 7 (E): CB 33.050 33.050 32.267 0.783 RESID 7 (E): H 8.830 8.830 8.051 0.779 RESID 8 (N): N 119.960 119.960 123.035 -3.075 RESID 8 (N): HA 5.100 5.100 4.985 0.115 RESID 8 (N): CA 52.620 52.620 51.956 0.664 RESID 8 (N): CB 43.210 43.210 42.642 0.568 RESID 8 (N): H 8.800 8.800 9.172 -0.372 RESID 9 (E): N 121.420 121.420 123.457 -2.037 RESID 9 (E): HA 5.600 5.600 5.032 0.568 RESID 9 (E): C 174.590 174.590 174.699 -0.109 RESID 9 (E): CA 54.770 54.770 55.303 -0.533 RESID 9 (E): CB 33.750 33.750 31.794 1.956 RESID 9 (E): H 8.330 8.330 8.615 -0.285 RESID 10 (F): N 121.240 121.240 128.255 -7.015 RESID 10 (F): HA 5.020 5.020 4.861 0.159 RESID 10 (F): C 173.880 173.880 173.878 0.002 RESID 10 (F): CA 55.550 55.550 56.516 -0.966 RESID 10 (F): CB 41.470 41.470 42.218 -0.748 RESID 10 (F): H 8.760 8.760 9.218 -0.458 RESID 11 (T): N 113.110 113.110 118.738 -5.628 RESID 11 (T): HA 5.170 5.170 4.882 0.288 RESID 11 (T): C 173.530 173.530 173.417 0.113 RESID 11 (T): CA 60.940 60.940 59.752 1.188 RESID 11 (T): CB 71.260 71.260 69.706 1.554 RESID 11 (T): H 8.470 8.470 7.751 0.719 RESID 12 (S): N 115.490 115.490 117.491 -2.001 RESID 12 (S): C 173.530 173.530 172.653 0.877 RESID 12 (S): CA 56.460 56.460 56.751 -0.291 RESID 12 (S): CB 66.320 66.320 66.320 -0.000 RESID 12 (S): H 8.870 8.870 8.887 -0.017 RESID 13 (D): N 126.650 126.650 122.293 4.357 RESID 13 (D): HA 4.740 4.740 4.706 0.034 RESID 13 (D): C 174.520 174.520 176.699 -2.179 RESID 13 (D): CA 55.030 55.030 54.752 0.278 RESID 13 (D): CB 41.000 41.000 41.264 -0.264 RESID 13 (D): H 9.060 9.060 8.880 0.180 RESID 14 (I): N 123.580 123.580 115.461 8.119 RESID 14 (I): HA 4.350 4.350 3.951 0.399 RESID 14 (I): CA 57.390 57.390 61.396 -4.006 RESID 14 (I): CB 37.340 37.340 37.479 -0.139 RESID 14 (I): H 8.470 8.470 8.202 0.268 RESID 15 (P): HA 4.440 4.440 4.584 -0.144 RESID 15 (P): C 177.130 177.130 177.725 -0.595 RESID 15 (P): CA 63.070 63.070 62.698 0.372 RESID 15 (P): CB 33.450 33.450 32.501 0.949 RESID 16 (A): N 126.780 126.780 126.202 0.578 RESID 16 (A): HA 4.000 4.000 4.016 -0.016 RESID 16 (A): CA 57.100 57.100 56.984 0.116 RESID 16 (A): CB 16.300 16.300 16.187 0.113 RESID 16 (A): H 8.570 8.570 8.518 0.052 RESID 17 (P): HA 3.900 3.900 4.201 -0.301 RESID 17 (P): C 179.610 179.610 178.925 0.685 RESID 17 (P): CA 66.010 66.010 65.380 0.630 RESID 17 (P): CB 30.900 30.900 31.297 -0.397 RESID 18 (K): N 116.630 116.630 118.592 -1.962 RESID 18 (K): HA 4.140 4.140 4.197 -0.057 RESID 18 (K): CA 59.270 59.270 59.492 -0.222 RESID 18 (K): CB 32.320 32.320 32.132 0.188 RESID 18 (K): H 6.710 6.710 7.501 -0.791 RESID 19 (L): N 118.930 118.930 120.541 -1.611 RESID 19 (L): HA 3.840 3.840 4.237 -0.397 RESID 19 (L): C 178.380 178.380 177.891 0.489 RESID 19 (L): CA 57.430 57.430 57.300 0.130 RESID 19 (L): CB 42.090 42.090 42.367 -0.277 RESID 19 (L): H 7.950 7.950 8.095 -0.145 RESID 20 (F): N 118.660 118.660 120.233 -1.573 RESID 20 (F): HA 3.850 3.850 4.189 -0.339 RESID 20 (F): C 177.680 177.680 177.082 0.598 RESID 20 (F): CA 62.880 62.880 61.937 0.943 RESID 20 (F): CB 39.420 39.420 39.223 0.197 RESID 20 (F): H 9.040 9.040 8.554 0.486 RESID 21 (K): N 118.430 118.430 119.947 -1.517 RESID 21 (K): HA 3.770 3.770 4.001 -0.231 RESID 21 (K): C 176.400 176.400 178.405 -2.005 RESID 21 (K): CA 60.160 60.160 59.810 0.350 RESID 21 (K): CB 33.000 33.000 32.506 0.494 RESID 21 (K): H 7.630 7.630 7.946 -0.316 RESID 22 (A): N 118.710 118.710 120.317 -1.607 RESID 22 (A): HA 4.770 4.770 4.337 0.433 RESID 22 (A): C 175.450 175.450 178.838 -3.388 RESID 22 (A): CA 55.540 55.540 54.255 1.285 RESID 22 (A): CB 20.200 20.200 18.598 1.602 RESID 22 (A): H 7.390 7.390 7.448 -0.058 RESID 23 (F): N 109.720 109.720 116.933 -7.213 RESID 23 (F): HA 4.240 4.240 4.152 0.088 RESID 23 (F): C 174.130 174.130 174.871 -0.741 RESID 23 (F): CA 58.320 58.320 60.249 -1.929 RESID 23 (F): CB 40.440 40.440 40.105 0.335 RESID 23 (F): H 8.400 8.400 7.881 0.519 RESID 24 (V): N 113.250 113.250 115.697 -2.447 RESID 24 (V): HA 3.320 3.320 3.453 -0.133 RESID 24 (V): C 177.660 177.660 177.524 0.136 RESID 24 (V): CA 63.500 63.500 62.979 0.521 RESID 24 (V): CB 30.880 30.880 32.393 -1.513 RESID 24 (V): H 7.220 7.220 7.294 -0.074 RESID 25 (L): N 116.250 116.250 120.877 -4.627 RESID 25 (L): HA 3.890 3.890 3.968 -0.078 RESID 25 (L): CA 57.910 57.910 57.724 0.187 RESID 25 (L): CB 41.000 41.000 41.542 -0.542 RESID 25 (L): H 7.180 7.180 7.740 -0.560 RESID 26 (D): N 117.160 117.160 116.040 1.120 RESID 26 (D): HA 5.300 5.300 4.694 0.606 RESID 26 (D): C 177.300 177.300 176.163 1.137 RESID 26 (D): CA 53.170 53.170 54.325 -1.155 RESID 26 (D): CB 42.920 42.920 40.163 2.757 RESID 26 (D): H 8.070 8.070 7.656 0.414 RESID 27 (A): N 123.040 123.040 123.452 -0.412 RESID 27 (A): HA 3.760 3.760 3.648 0.112 RESID 27 (A): C 178.900 178.900 178.696 0.204 RESID 27 (A): CA 56.040 56.040 54.922 1.118 RESID 27 (A): CB 19.430 19.430 18.426 1.004 RESID 27 (A): H 6.360 6.360 7.574 -1.214 RESID 28 (D): N 115.060 115.060 117.699 -2.639 RESID 28 (D): HA 3.980 3.980 4.181 -0.201 RESID 28 (D): C 175.850 175.850 176.716 -0.866 RESID 28 (D): CA 55.540 55.540 56.851 -1.311 RESID 28 (D): CB 39.640 39.640 40.260 -0.620 RESID 28 (D): H 8.290 8.290 8.173 0.117 RESID 29 (N): N 113.110 113.110 115.312 -2.202 RESID 29 (N): HA 4.730 4.730 4.612 0.118 RESID 29 (N): C 176.430 176.430 176.854 -0.424 RESID 29 (N): CA 53.610 53.610 54.260 -0.650 RESID 29 (N): CB 40.260 40.260 38.875 1.385 RESID 29 (N): H 7.360 7.360 7.839 -0.479 RESID 30 (L): N 120.630 120.630 122.694 -2.064 RESID 30 (L): HA 4.020 4.020 3.807 0.213 RESID 30 (L): CA 57.800 57.800 57.753 0.047 RESID 30 (L): CB 42.780 42.780 41.593 1.188 RESID 30 (L): H 8.320 8.320 8.395 -0.075 RESID 31 (I): N 116.170 116.170 119.806 -3.636 RESID 31 (I): HA 3.650 3.650 3.492 0.158 RESID 31 (I): CA 66.800 66.800 67.689 -0.889 RESID 31 (I): CB 33.910 33.910 35.036 -1.126 RESID 31 (I): H 8.140 8.140 7.800 0.340 RESID 32 (P): HA 4.520 4.520 4.124 0.396 RESID 32 (P): C 177.680 177.680 178.270 -0.590 RESID 32 (P): CA 65.520 65.520 64.945 0.575 RESID 32 (P): CB 31.520 31.520 31.207 0.313 RESID 33 (K): N 112.410 112.410 118.560 -6.150 RESID 33 (K): HA 4.150 4.150 4.081 0.069 RESID 33 (K): C 178.220 178.220 178.966 -0.746 RESID 33 (K): CA 58.290 58.290 58.709 -0.419 RESID 33 (K): CB 32.910 32.910 32.453 0.457 RESID 33 (K): H 6.880 6.880 7.454 -0.574 RESID 34 (I): N 112.260 112.260 117.607 -5.347 RESID 34 (I): HA 4.320 4.320 3.878 0.442 RESID 34 (I): C 175.920 175.920 176.321 -0.401 RESID 34 (I): CA 61.820 61.820 63.776 -1.956 RESID 34 (I): CB 39.350 39.350 38.479 0.871 RESID 34 (I): H 7.560 7.560 7.999 -0.439 RESID 35 (A): N 124.420 124.420 121.548 2.872 RESID 35 (A): HA 4.970 4.970 4.786 0.184 RESID 35 (A): CA 50.360 50.360 50.004 0.356 RESID 35 (A): CB 19.260 19.260 19.284 -0.024 RESID 35 (A): H 8.820 8.820 7.484 1.336 RESID 36 (P): HA 4.730 4.730 4.345 0.385 RESID 36 (P): C 177.890 177.890 177.660 0.230 RESID 36 (P): CA 64.240 64.240 64.541 -0.301 RESID 36 (P): CB 31.680 31.680 32.356 -0.676 RESID 37 (Q): N 115.580 115.580 117.909 -2.329 RESID 37 (Q): HA 4.250 4.250 4.090 0.160 RESID 37 (Q): C 177.740 177.740 177.415 0.325 RESID 37 (Q): CA 57.310 57.310 58.238 -0.928 RESID 37 (Q): CB 27.520 27.520 28.014 -0.494 RESID 37 (Q): H 8.660 8.660 8.485 0.175 RESID 38 (A): N 123.250 123.250 119.407 3.843 RESID 38 (A): HA 4.390 4.390 4.249 0.141 RESID 38 (A): C 177.850 177.850 177.245 0.605 RESID 38 (A): CA 53.500 53.500 53.782 -0.282 RESID 38 (A): CB 19.830 19.830 19.188 0.642 RESID 38 (A): H 8.030 8.030 8.109 -0.079 RESID 39 (V): N 117.330 117.330 110.148 7.182 RESID 39 (V): HA 4.130 4.130 4.400 -0.270 RESID 39 (V): C 172.750 172.750 174.572 -1.822 RESID 39 (V): CA 62.450 62.450 59.885 2.565 RESID 39 (V): CB 32.630 32.630 34.127 -1.497 RESID 39 (V): H 7.660 7.660 7.121 0.539 RESID 40 (K): N 125.270 125.270 121.252 4.018 RESID 40 (K): HA 4.460 4.460 4.146 0.314 RESID 40 (K): C 177.240 177.240 176.497 0.743 RESID 40 (K): CA 57.450 57.450 58.842 -1.392 RESID 40 (K): CB 34.000 34.000 33.208 0.792 RESID 40 (K): H 8.910 8.910 8.852 0.058 RESID 41 (C): N 112.210 112.210 116.079 -3.869 RESID 41 (C): HA 4.560 4.560 4.366 0.194 RESID 41 (C): C 170.900 170.900 172.576 -1.676 RESID 41 (C): CA 57.020 57.020 58.804 -1.784 RESID 41 (C): CB 29.800 29.800 29.554 0.246 RESID 41 (C): H 7.680 7.680 7.688 -0.008 RESID 42 (A): N 125.620 125.620 129.266 -3.646 RESID 42 (A): HA 5.220 5.220 4.806 0.414 RESID 42 (A): C 175.690 175.690 176.281 -0.591 RESID 42 (A): CA 50.980 50.980 51.199 -0.219 RESID 42 (A): CB 22.000 22.000 19.603 2.397 RESID 42 (A): H 8.700 8.700 8.528 0.172 RESID 43 (E): N 120.730 120.730 123.715 -2.985 RESID 43 (E): HA 4.660 4.660 4.699 -0.039 RESID 43 (E): CA 54.370 54.370 54.980 -0.610 RESID 43 (E): CB 34.120 34.120 33.934 0.186 RESID 43 (E): H 8.810 8.810 8.819 -0.009 RESID 44 (I): HA 4.040 4.040 4.530 -0.490 RESID 44 (I): C 176.190 176.190 176.193 -0.003 RESID 44 (I): CA 61.990 61.990 60.750 1.240 RESID 44 (I): CB 37.780 37.780 38.522 -0.742 RESID 45 (L): N 129.030 129.030 128.400 0.630 RESID 45 (L): HA 4.450 4.450 4.201 0.249 RESID 45 (L): C 177.270 177.270 177.348 -0.078 RESID 45 (L): CA 56.010 56.010 57.325 -1.315 RESID 45 (L): CB 42.480 42.480 42.571 -0.091 RESID 45 (L): H 9.090 9.090 8.862 0.228 RESID 46 (E): N 116.640 116.640 113.835 2.805 RESID 46 (E): HA 4.610 4.610 4.476 0.134 RESID 46 (E): C 174.840 174.840 175.936 -1.096 RESID 46 (E): CA 55.610 55.610 55.626 -0.016 RESID 46 (E): CB 33.570 33.570 33.164 0.406 RESID 46 (E): H 7.700 7.700 7.499 0.201 RESID 47 (G): N 110.230 110.230 110.241 -0.011 RESID 47 (G): C 173.630 173.630 173.864 -0.234 RESID 47 (G): CA 44.680 44.680 45.746 -1.066 RESID 47 (G): H 8.620 8.620 8.786 -0.166 RESID 48 (D): N 115.220 115.220 120.822 -5.602 RESID 48 (D): HA 4.770 4.770 4.353 0.417 RESID 48 (D): C 177.340 177.340 175.934 1.406 RESID 48 (D): CA 52.920 52.920 54.798 -1.878 RESID 48 (D): CB 41.680 41.680 39.240 2.440 RESID 48 (D): H 7.960 7.960 8.434 -0.473 RESID 49 (G): N 110.900 110.900 102.078 8.822 RESID 49 (G): C 174.750 174.750 174.203 0.547 RESID 49 (G): CA 45.310 45.310 45.201 0.109 RESID 49 (G): H 8.750 8.750 8.455 0.295 RESID 50 (G): N 107.020 107.020 108.116 -1.096 RESID 50 (G): CA 43.600 43.600 42.785 0.815 RESID 50 (G): H 8.300 8.300 8.384 -0.084 RESID 51 (P): HA 3.960 3.960 4.167 -0.207 RESID 51 (P): C 176.780 176.780 177.635 -0.855 RESID 51 (P): CA 65.000 65.000 63.133 1.867 RESID 51 (P): CB 31.870 31.870 31.512 0.358 RESID 52 (G): N 114.320 114.320 115.082 -0.762 RESID 52 (G): C 174.170 174.170 174.335 -0.165 RESID 52 (G): CA 44.680 44.680 45.530 -0.850 RESID 52 (G): H 9.240 9.240 9.001 0.239 RESID 53 (T): N 118.900 118.900 116.280 2.620 RESID 53 (T): HA 4.660 4.660 4.655 0.005 RESID 53 (T): C 173.510 173.510 174.226 -0.716 RESID 53 (T): CA 64.580 64.580 63.130 1.450 RESID 53 (T): CB 70.070 70.070 69.906 0.164 RESID 53 (T): H 7.910 7.910 7.429 0.481 RESID 54 (I): N 124.830 124.830 126.011 -1.181 RESID 54 (I): HA 5.310 5.310 4.722 0.588 RESID 54 (I): C 175.260 175.260 174.980 0.280 RESID 54 (I): CA 59.870 59.870 60.447 -0.577 RESID 54 (I): CB 39.450 39.450 39.848 -0.398 RESID 54 (I): H 8.550 8.550 8.369 0.181 RESID 55 (K): N 126.970 126.970 126.340 0.630 RESID 55 (K): HA 5.300 5.300 5.257 0.043 RESID 55 (K): C 173.950 173.950 175.417 -1.467 RESID 55 (K): CA 53.830 53.830 54.461 -0.631 RESID 55 (K): CB 36.730 36.730 36.029 0.701 RESID 55 (K): H 9.400 9.400 9.118 0.282 RESID 56 (K): N 124.220 124.220 124.133 0.087 RESID 56 (K): HA 5.280 5.280 4.758 0.522 RESID 56 (K): C 175.230 175.230 174.422 0.808 RESID 56 (K): CA 54.790 54.790 55.608 -0.818 RESID 56 (K): CB 36.060 36.060 36.090 -0.030 RESID 56 (K): H 9.360 9.360 9.162 0.198 RESID 57 (I): N 132.380 132.380 127.495 4.885 RESID 57 (I): HA 4.640 4.640 4.420 0.220 RESID 57 (I): C 174.840 174.840 174.917 -0.077 RESID 57 (I): CA 60.480 60.480 60.024 0.456 RESID 57 (I): CB 39.270 39.270 41.435 -2.165 RESID 57 (I): H 9.240 9.240 9.237 0.003 RESID 58 (T): N 122.310 122.310 121.632 0.678 RESID 58 (T): HA 5.180 5.180 4.735 0.445 RESID 58 (T): C 174.260 174.260 173.242 1.018 RESID 58 (T): CA 61.720 61.720 61.995 -0.275 RESID 58 (T): CB 70.640 70.640 70.556 0.084 RESID 58 (T): H 8.720 8.720 8.255 0.465 RESID 59 (F): N 124.570 124.570 124.977 -0.407 RESID 59 (F): HA 5.020 5.020 5.039 -0.019 RESID 59 (F): C 174.510 174.510 176.341 -1.831 RESID 59 (F): CA 56.450 56.450 57.398 -0.948 RESID 59 (F): CB 41.010 41.010 41.021 -0.011 RESID 59 (F): H 8.570 8.570 8.876 -0.306 RESID 60 (G): N 104.600 104.600 111.851 -7.251 RESID 60 (G): C 173.500 173.500 173.803 -0.303 RESID 60 (G): CA 44.830 44.830 45.545 -0.715 RESID 60 (G): H 7.800 7.800 8.814 -1.014 RESID 61 (E): N 119.400 119.400 122.004 -2.604 RESID 61 (E): HA 4.110 4.110 4.343 -0.233 RESID 61 (E): CA 56.800 56.800 55.938 0.862 RESID 61 (E): CB 30.940 30.940 30.584 0.356 RESID 61 (E): H 8.290 8.290 8.191 0.099 RESID 62 (G): N 110.940 110.940 113.063 -2.123 RESID 62 (G): CA 46.200 46.200 44.218 1.982 RESID 62 (G): H 8.870 8.870 8.026 0.844 RESID 66 (G): C 176.930 176.930 172.034 4.896 RESID 66 (G): CA 45.080 45.080 44.154 0.927 RESID 67 (Y): N 115.490 115.490 114.800 0.690 RESID 67 (Y): HA 5.580 5.580 5.497 0.083 RESID 67 (Y): C 175.470 175.470 174.325 1.145 RESID 67 (Y): CA 55.920 55.920 56.149 -0.229 RESID 67 (Y): CB 41.720 41.720 41.972 -0.252 RESID 67 (Y): H 8.110 8.110 7.440 0.670 RESID 68 (V): N 111.980 111.980 116.262 -4.282 RESID 68 (V): HA 5.020 5.020 5.010 0.010 RESID 68 (V): C 175.480 175.480 174.615 0.865 RESID 68 (V): CA 59.500 59.500 59.347 0.153 RESID 68 (V): CB 36.460 36.460 35.747 0.713 RESID 68 (V): H 8.840 8.840 8.703 0.137 RESID 69 (K): N 118.430 118.430 121.878 -3.448 RESID 69 (K): HA 5.700 5.700 5.130 0.570 RESID 69 (K): C 175.740 175.740 175.656 0.084 RESID 69 (K): CA 55.370 55.370 54.617 0.753 RESID 69 (K): CB 36.580 36.580 36.316 0.264 RESID 69 (K): H 8.590 8.590 9.086 -0.496 RESID 70 (H): N 122.590 122.590 119.894 2.696 RESID 70 (H): HA 6.190 6.190 5.436 0.754 RESID 70 (H): C 174.590 174.590 174.116 0.474 RESID 70 (H): CA 51.840 51.840 55.537 -3.697 RESID 70 (H): CB 36.010 36.010 33.966 2.044 RESID 70 (H): H 9.160 9.160 8.643 0.517 RESID 71 (K): N 122.760 122.760 120.469 2.291 RESID 71 (K): HA 5.490 5.490 5.500 -0.010 RESID 71 (K): C 175.500 175.500 174.636 0.864 RESID 71 (K): CA 54.040 54.040 54.872 -0.832 RESID 71 (K): CB 35.870 35.870 36.799 -0.929 RESID 71 (K): H 9.460 9.460 9.356 0.104 RESID 72 (I): N 127.870 127.870 126.343 1.527 RESID 72 (I): HA 3.880 3.880 4.524 -0.644 RESID 72 (I): C 175.430 175.430 175.683 -0.253 RESID 72 (I): CA 62.400 62.400 60.341 2.059 RESID 72 (I): CB 38.040 38.040 39.618 -1.578 RESID 72 (I): H 9.320 9.320 8.624 0.696 RESID 73 (H): N 127.690 127.690 126.105 1.585 RESID 73 (H): HA 5.120 5.120 4.663 0.457 RESID 73 (H): C 176.240 176.240 175.099 1.141 RESID 73 (H): CA 56.970 56.970 57.515 -0.545 RESID 73 (H): CB 31.940 31.940 31.413 0.527 RESID 73 (H): H 9.080 9.080 8.513 0.567 RESID 74 (S): N 110.900 110.900 112.178 -1.278 RESID 74 (S): HA 4.760 4.760 4.636 0.124 RESID 74 (S): C 172.620 172.620 172.313 0.307 RESID 74 (S): CA 57.880 57.880 57.986 -0.106 RESID 74 (S): CB 66.790 66.790 64.591 2.199 RESID 74 (S): H 8.180 8.180 7.696 0.484 RESID 75 (I): N 123.780 123.780 116.257 7.523 RESID 75 (I): HA 4.680 4.680 5.051 -0.371 RESID 75 (I): C 174.010 174.010 174.307 -0.297 RESID 75 (I): CA 62.140 62.140 59.867 2.273 RESID 75 (I): CB 41.310 41.310 42.139 -0.829 RESID 75 (I): H 8.730 8.730 8.297 0.433 RESID 76 (D): N 127.280 127.280 126.899 0.381 RESID 76 (D): HA 5.080 5.080 5.066 0.014 RESID 76 (D): C 176.680 176.680 176.158 0.522 RESID 76 (D): CA 52.130 52.130 53.127 -0.997 RESID 76 (D): CB 41.550 41.550 41.265 0.285 RESID 76 (D): H 9.110 9.110 9.089 0.021 RESID 77 (K): N 122.400 122.400 123.714 -1.314 RESID 77 (K): HA 3.980 3.980 3.950 0.030 RESID 77 (K): C 175.980 175.980 177.665 -1.685 RESID 77 (K): CA 57.420 57.420 59.658 -2.238 RESID 77 (K): CB 32.780 32.780 32.386 0.394 RESID 77 (K): H 8.890 8.890 8.714 0.176 RESID 78 (V): N 119.300 119.300 117.446 1.854 RESID 78 (V): HA 3.660 3.660 3.576 0.084 RESID 78 (V): C 176.290 176.290 176.316 -0.026 RESID 78 (V): CA 64.420 64.420 64.895 -0.476 RESID 78 (V): CB 32.100 32.100 31.324 0.776 RESID 78 (V): H 8.110 8.110 8.050 0.060 RESID 79 (N): N 114.400 114.400 115.840 -1.440 RESID 79 (N): HA 4.480 4.480 4.578 -0.098 RESID 79 (N): C 173.670 173.670 174.186 -0.516 RESID 79 (N): CA 52.540 52.540 52.923 -0.383 RESID 79 (N): CB 39.090 39.090 37.977 1.113 RESID 79 (N): H 7.700 7.700 7.822 -0.122 RESID 80 (H): N 115.530 115.530 114.644 0.886 RESID 80 (H): C 173.450 173.450 173.193 0.257 RESID 80 (H): CA 56.530 56.530 56.629 -0.099 RESID 80 (H): CB 27.200 27.200 26.506 0.694 RESID 80 (H): H 6.980 6.980 7.079 -0.099 RESID 81 (T): N 109.600 109.600 113.630 -4.030 RESID 81 (T): HA 5.730 5.730 5.167 0.563 RESID 81 (T): C 172.980 172.980 172.789 0.191 RESID 81 (T): CA 60.190 60.190 62.251 -2.061 RESID 81 (T): CB 71.740 71.740 71.887 -0.147 RESID 81 (T): H 7.990 7.990 7.946 0.044 RESID 82 (Y): N 125.000 125.000 128.855 -3.855 RESID 82 (Y): HA 5.700 5.700 4.938 0.762 RESID 82 (Y): C 173.600 173.600 173.132 0.468 RESID 82 (Y): CA 55.330 55.330 56.910 -1.580 RESID 82 (Y): CB 42.810 42.810 42.001 0.810 RESID 82 (Y): H 9.300 9.300 9.502 -0.202 RESID 83 (S): N 121.820 121.820 122.873 -1.053 RESID 83 (S): HA 5.670 5.670 5.324 0.346 RESID 83 (S): C 173.490 173.490 172.786 0.704 RESID 83 (S): CA 56.420 56.420 57.343 -0.923 RESID 83 (S): CB 65.520 65.520 66.042 -0.522 RESID 83 (S): H 9.090 9.090 8.041 1.049 RESID 84 (Y): N 122.970 122.970 121.434 1.536 RESID 84 (Y): HA 5.230 5.230 5.388 -0.158 RESID 84 (Y): C 172.530 172.530 173.060 -0.530 RESID 84 (Y): CA 56.420 56.420 56.556 -0.136 RESID 84 (Y): CB 40.950 40.950 41.214 -0.264 RESID 84 (Y): H 8.790 8.790 9.331 -0.541 RESID 85 (S): N 114.200 114.200 112.885 1.315 RESID 85 (S): HA 5.700 5.700 5.322 0.378 RESID 85 (S): C 173.180 173.180 172.700 0.480 RESID 85 (S): CA 57.510 57.510 57.495 0.015 RESID 85 (S): CB 65.940 65.940 67.098 -1.158 RESID 85 (S): H 9.350 9.350 9.544 -0.194 RESID 86 (L): N 128.880 128.880 123.783 5.097 RESID 86 (L): HA 5.230 5.230 4.659 0.571 RESID 86 (L): C 176.230 176.230 176.764 -0.534 RESID 86 (L): CA 55.590 55.590 54.396 1.194 RESID 86 (L): CB 44.150 44.150 43.099 1.050 RESID 86 (L): H 9.900 9.900 8.852 1.048 RESID 87 (I): N 115.900 115.900 127.458 -11.558 RESID 87 (I): HA 4.930 4.930 3.986 0.944 RESID 87 (I): C 176.080 176.080 176.133 -0.053 RESID 87 (I): CA 61.270 61.270 64.433 -3.163 RESID 87 (I): CB 39.830 39.830 38.663 1.167 RESID 87 (I): H 8.180 8.180 8.743 -0.563 RESID 88 (E): N 121.920 121.920 117.951 3.969 RESID 88 (E): HA 4.510 4.510 4.474 0.036 RESID 88 (E): C 174.020 174.020 174.927 -0.907 RESID 88 (E): CA 57.040 57.040 55.347 1.693 RESID 88 (E): CB 34.970 34.970 33.005 1.965 RESID 88 (E): H 7.650 7.650 7.757 -0.107 RESID 89 (G): N 111.650 111.650 107.678 3.972 RESID 89 (G): C 173.800 173.800 174.345 -0.545 RESID 89 (G): CA 44.950 44.950 44.952 -0.002 RESID 89 (G): H 8.830 8.830 8.168 0.662 RESID 90 (D): N 119.650 119.650 126.587 -6.937 RESID 90 (D): HA 4.360 4.360 4.202 0.158 RESID 90 (D): C 176.570 176.570 177.043 -0.473 RESID 90 (D): CA 57.040 57.040 56.718 0.322 RESID 90 (D): CB 41.280 41.280 40.289 0.991 RESID 90 (D): H 8.430 8.430 8.072 0.358 RESID 91 (A): N 118.530 118.530 119.949 -1.419 RESID 91 (A): HA 4.240 4.240 4.072 0.168 RESID 91 (A): C 177.740 177.740 178.133 -0.393 RESID 91 (A): CA 53.210 53.210 53.670 -0.460 RESID 91 (A): CB 19.310 19.310 18.452 0.858 RESID 91 (A): H 7.810 7.810 8.034 -0.224 RESID 92 (L): N 117.330 117.330 118.047 -0.717 RESID 92 (L): HA 4.460 4.460 4.156 0.304 RESID 92 (L): C 176.210 176.210 177.141 -0.931 RESID 92 (L): CA 54.020 54.020 55.973 -1.953 RESID 92 (L): CB 40.210 40.210 42.678 -2.468 RESID 92 (L): H 7.600 7.600 7.972 -0.372 RESID 93 (S): N 115.780 115.780 113.082 2.698 RESID 93 (S): HA 4.620 4.620 4.026 0.594 RESID 93 (S): C 173.970 173.970 175.373 -1.403 RESID 93 (S): CA 57.730 57.730 58.864 -1.134 RESID 93 (S): CB 64.920 64.920 63.435 1.484 RESID 93 (S): H 7.910 7.910 7.539 0.371 RESID 94 (E): N 119.400 119.400 119.768 -0.368 RESID 94 (E): HA 4.160 4.160 4.183 -0.023 RESID 94 (E): C 176.570 176.570 176.544 0.026 RESID 94 (E): CA 58.700 58.700 57.770 0.930 RESID 94 (E): CB 29.210 29.210 29.478 -0.268 RESID 94 (E): H 8.850 8.850 8.744 0.106 RESID 95 (N): N 113.460 113.460 115.741 -2.281 RESID 95 (N): HA 4.800 4.800 4.694 0.106 RESID 95 (N): C 174.070 174.070 175.184 -1.114 RESID 95 (N): CA 54.120 54.120 53.984 0.136 RESID 95 (N): CB 39.350 39.350 39.630 -0.280 RESID 95 (N): H 8.290 8.290 7.767 0.523 RESID 96 (I): N 120.610 120.610 120.744 -0.134 RESID 96 (I): HA 4.190 4.190 4.350 -0.160 RESID 96 (I): CA 60.930 60.930 60.892 0.037 RESID 96 (I): CB 38.870 38.870 39.518 -0.648 RESID 96 (I): H 7.770 7.770 7.648 0.122 RESID 97 (E): N 126.670 126.670 126.828 -0.158 RESID 97 (E): HA 4.790 4.790 4.546 0.244 RESID 97 (E): CA 56.200 56.200 55.123 1.077 RESID 97 (E): CB 32.950 32.950 31.052 1.899 RESID 97 (E): H 8.460 8.460 9.127 -0.667 RESID 98 (K): HA 4.710 4.710 4.343 0.367 RESID 98 (K): C 173.650 173.650 176.336 -2.686 RESID 98 (K): CA 55.970 55.970 57.480 -1.510 RESID 98 (K): CB 34.800 34.800 32.879 1.921 RESID 99 (I): N 120.290 120.290 121.303 -1.013 RESID 99 (I): HA 4.790 4.790 4.619 0.171 RESID 99 (I): C 174.690 174.690 174.958 -0.268 RESID 99 (I): CA 60.300 60.300 59.881 0.419 RESID 99 (I): CB 41.550 41.550 40.837 0.713 RESID 99 (I): H 7.720 7.720 8.037 -0.317 RESID 100 (D): N 126.970 126.970 126.401 0.569 RESID 100 (D): HA 5.100 5.100 4.930 0.170 RESID 100 (D): C 174.490 174.490 174.672 -0.182 RESID 100 (D): CA 52.630 52.630 53.090 -0.460 RESID 100 (D): CB 42.850 42.850 41.614 1.236 RESID 100 (D): H 9.220 9.220 8.971 0.249 RESID 101 (Y): N 120.640 120.640 122.915 -2.275 RESID 101 (Y): HA 5.280 5.280 4.950 0.330 RESID 101 (Y): C 175.740 175.740 175.098 0.642 RESID 101 (Y): CA 56.980 56.980 56.715 0.265 RESID 101 (Y): CB 41.640 41.640 41.218 0.422 RESID 101 (Y): H 9.140 9.140 9.285 -0.145 RESID 102 (E): N 122.040 122.040 122.179 -0.139 RESID 102 (E): HA 5.130 5.130 4.965 0.165 RESID 102 (E): C 175.360 175.360 175.778 -0.418 RESID 102 (E): CA 55.870 55.870 55.268 0.602 RESID 102 (E): CB 33.070 33.070 34.173 -1.103 RESID 102 (E): H 8.670 8.670 9.140 -0.470 RESID 103 (T): N 125.840 125.840 119.466 6.374 RESID 103 (T): HA 5.580 5.580 5.049 0.531 RESID 103 (T): C 172.780 172.780 173.254 -0.474 RESID 103 (T): CA 62.150 62.150 61.431 0.719 RESID 103 (T): CB 71.750 71.750 71.545 0.205 RESID 103 (T): H 9.550 9.550 9.492 0.058 RESID 104 (K): N 126.990 126.990 127.368 -0.378 RESID 104 (K): HA 5.240 5.240 4.846 0.394 RESID 104 (K): C 174.300 174.300 173.999 0.301 RESID 104 (K): CA 55.330 55.330 55.284 0.046 RESID 104 (K): CB 35.940 35.940 36.008 -0.069 RESID 104 (K): H 9.430 9.430 9.038 0.392 RESID 105 (L): N 124.700 124.700 127.499 -2.799 RESID 105 (L): HA 5.210 5.210 4.679 0.531 RESID 105 (L): C 175.780 175.780 175.915 -0.135 RESID 105 (L): CA 54.620 54.620 53.606 1.014 RESID 105 (L): CB 41.950 41.950 41.905 0.045 RESID 105 (L): H 8.410 8.410 8.568 -0.158 RESID 106 (V): N 123.290 123.290 122.532 0.758 RESID 106 (V): HA 4.430 4.430 4.379 0.051 RESID 106 (V): C 175.560 175.560 174.672 0.888 RESID 106 (V): CA 60.470 60.470 60.442 0.028 RESID 106 (V): CB 35.020 35.020 35.562 -0.542 RESID 106 (V): H 9.180 9.180 9.165 0.015 RESID 107 (S): N 121.800 121.800 119.653 2.147 RESID 107 (S): HA 4.660 4.660 4.649 0.011 RESID 107 (S): C 173.600 173.600 173.461 0.139 RESID 107 (S): CA 59.860 59.860 56.802 3.058 RESID 107 (S): CB 63.250 63.250 65.008 -1.758 RESID 107 (S): H 8.910 8.910 8.342 0.568 RESID 108 (A): N 129.210 129.210 124.453 4.757 RESID 108 (A): HA 4.630 4.630 4.871 -0.241 RESID 108 (A): CA 49.620 49.620 48.493 1.127 RESID 108 (A): CB 18.800 18.800 18.850 -0.050 RESID 108 (A): H 8.310 8.310 8.648 -0.338 RESID 109 (P): HA 4.420 4.420 4.240 0.180 RESID 109 (P): CA 63.700 63.700 64.142 -0.442 RESID 109 (P): CB 32.200 32.200 31.480 0.720 RESID 110 (H): HA 4.770 4.770 4.525 0.245 RESID 110 (H): C 175.760 175.760 176.130 -0.370 RESID 110 (H): CA 55.390 55.390 56.730 -1.340 RESID 110 (H): CB 29.410 29.410 29.903 -0.493 RESID 111 (G): N 108.720 108.720 107.504 1.216 RESID 111 (G): C 174.390 174.390 173.805 0.585 RESID 111 (G): CA 45.130 45.130 45.203 -0.073 RESID 111 (G): H 7.730 7.730 7.728 0.002 RESID 112 (G): N 107.670 107.670 108.497 -0.827 RESID 112 (G): C 174.150 174.150 173.117 1.033 RESID 112 (G): CA 44.420 44.420 44.567 -0.147 RESID 112 (G): H 7.600 7.600 7.963 -0.363 RESID 113 (T): N 119.830 119.830 115.923 3.907 RESID 113 (T): HA 5.060 5.060 4.837 0.223 RESID 113 (T): C 173.250 173.250 173.427 -0.177 RESID 113 (T): CA 62.990 62.990 61.668 1.322 RESID 113 (T): CB 72.270 72.270 70.836 1.434 RESID 113 (T): H 9.070 9.070 8.022 1.048 RESID 114 (I): N 127.600 127.600 127.388 0.212 RESID 114 (I): HA 4.510 4.510 4.619 -0.109 RESID 114 (I): C 174.370 174.370 174.445 -0.075 RESID 114 (I): CA 61.160 61.160 60.606 0.554 RESID 114 (I): CB 39.970 39.970 39.680 0.290 RESID 114 (I): H 9.490 9.490 9.181 0.309 RESID 115 (I): N 129.200 129.200 126.948 2.252 RESID 115 (I): HA 4.500 4.500 4.784 -0.284 RESID 115 (I): C 175.000 175.000 174.801 0.199 RESID 115 (I): CA 61.400 61.400 60.012 1.388 RESID 115 (I): CB 38.000 38.000 40.574 -2.574 RESID 115 (I): H 9.220 9.220 8.781 0.439 RESID 116 (K): N 127.550 127.550 127.678 -0.128 RESID 116 (K): HA 5.170 5.170 5.572 -0.402 RESID 116 (K): C 176.300 176.300 175.650 0.650 RESID 116 (K): CA 55.370 55.370 54.610 0.760 RESID 116 (K): CB 34.580 34.580 35.132 -0.552 RESID 116 (K): H 9.130 9.130 9.074 0.056 RESID 117 (T): N 120.940 120.940 117.881 3.059 RESID 117 (T): HA 5.730 5.730 5.280 0.450 RESID 117 (T): C 174.620 174.620 173.872 0.748 RESID 117 (T): CA 60.990 60.990 60.323 0.667 RESID 117 (T): CB 71.750 71.750 71.394 0.356 RESID 117 (T): H 9.020 9.020 8.995 0.025 RESID 118 (T): N 125.750 125.750 123.808 1.942 RESID 118 (T): HA 5.170 5.170 5.247 -0.077 RESID 118 (T): C 173.760 173.760 173.526 0.234 RESID 118 (T): CA 61.800 61.800 61.630 0.170 RESID 118 (T): CB 70.720 70.720 71.030 -0.310 RESID 118 (T): H 9.500 9.500 8.798 0.702 RESID 119 (S): N 122.250 122.250 121.403 0.847 RESID 119 (S): HA 5.270 5.270 5.190 0.080 RESID 119 (S): C 172.960 172.960 172.516 0.444 RESID 119 (S): CA 55.860 55.860 57.395 -1.535 RESID 119 (S): CB 66.720 66.720 65.919 0.801 RESID 119 (S): H 9.410 9.410 8.967 0.443 RESID 120 (K): N 124.120 124.120 124.729 -0.609 RESID 120 (K): HA 5.240 5.240 4.663 0.577 RESID 120 (K): C 174.780 174.780 173.774 1.006 RESID 120 (K): CA 54.830 54.830 55.252 -0.422 RESID 120 (K): CB 36.160 36.160 36.402 -0.242 RESID 120 (K): H 9.150 9.150 8.414 0.736 RESID 121 (Y): N 126.500 126.500 121.601 4.899 RESID 121 (Y): CA 58.000 58.000 55.057 2.943 RESID 121 (Y): CB 40.200 40.200 41.140 -0.940 RESID 121 (Y): H 9.800 9.800 8.105 1.695 RESID 122 (H): C 174.670 174.670 174.992 -0.322 RESID 123 (T): N 125.750 125.750 110.923 14.827 RESID 123 (T): HA 5.400 5.400 4.792 0.608 RESID 123 (T): C 174.460 174.460 174.941 -0.481 RESID 123 (T): CA 60.230 60.230 60.083 0.147 RESID 123 (T): CB 71.260 71.260 71.752 -0.492 RESID 123 (T): H 8.920 8.920 8.373 0.546 RESID 124 (K): N 121.170 121.170 121.199 -0.029 RESID 124 (K): HA 4.760 4.760 4.327 0.433 RESID 124 (K): C 176.450 176.450 177.321 -0.871 RESID 124 (K): CA 55.510 55.510 58.794 -3.284 RESID 124 (K): CB 33.900 33.900 32.744 1.156 RESID 124 (K): H 8.590 8.590 8.410 0.180 RESID 125 (G): N 110.070 110.070 105.911 4.159 RESID 125 (G): C 173.620 173.620 173.285 0.335 RESID 125 (G): CA 45.270 45.270 45.261 0.009 RESID 125 (G): H 8.390 8.390 7.711 0.679 RESID 126 (D): N 120.070 120.070 118.979 1.091 RESID 126 (D): HA 4.670 4.670 4.240 0.430 RESID 126 (D): C 175.580 175.580 175.994 -0.414 RESID 126 (D): CA 54.290 54.290 55.020 -0.730 RESID 126 (D): CB 40.360 40.360 38.862 1.498 RESID 126 (D): H 8.440 8.440 8.492 -0.052 RESID 127 (V): N 119.620 119.620 114.379 5.241 RESID 127 (V): HA 4.240 4.240 3.917 0.323 RESID 127 (V): C 174.610 174.610 175.865 -1.255 RESID 127 (V): CA 61.230 61.230 63.274 -2.044 RESID 127 (V): CB 34.250 34.250 32.452 1.798 RESID 127 (V): H 7.620 7.620 7.461 0.159 RESID 128 (E): N 125.030 125.030 123.730 1.300 RESID 128 (E): HA 4.130 4.130 4.328 -0.198 RESID 128 (E): C 175.680 175.680 175.587 0.093 RESID 128 (E): CA 55.540 55.540 56.523 -0.983 RESID 128 (E): CB 30.790 30.790 30.284 0.506 RESID 128 (E): H 8.330 8.330 8.259 0.071 RESID 129 (I): N 124.070 124.070 121.872 2.198 RESID 129 (I): HA 3.960 3.960 4.458 -0.498 RESID 129 (I): C 175.960 175.960 174.616 1.344 RESID 129 (I): CA 59.350 59.350 59.593 -0.243 RESID 129 (I): CB 36.680 36.680 40.675 -3.995 RESID 129 (I): H 7.380 7.380 8.348 -0.968 RESID 130 (K): N 127.800 127.800 122.980 4.820 RESID 130 (K): HA 4.280 4.280 4.489 -0.209 RESID 130 (K): C 177.660 177.660 176.671 0.989 RESID 130 (K): CA 55.850 55.850 55.591 0.259 RESID 130 (K): CB 32.810 32.810 32.855 -0.045 RESID 130 (K): H 8.790 8.790 8.727 0.063 RESID 131 (E): N 125.060 125.060 126.352 -1.292 RESID 131 (E): HA 3.810 3.810 3.869 -0.059 RESID 131 (E): C 178.630 178.630 178.234 0.396 RESID 131 (E): CA 59.510 59.510 60.150 -0.640 RESID 131 (E): CB 29.300 29.300 29.711 -0.411 RESID 131 (E): H 8.880 8.880 9.140 -0.260 RESID 132 (E): N 117.220 117.220 117.197 0.023 RESID 132 (E): HA 3.980 3.980 4.004 -0.024 RESID 132 (E): C 178.630 178.630 179.083 -0.453 RESID 132 (E): CA 59.610 59.610 59.450 0.160 RESID 132 (E): CB 28.980 28.980 29.150 -0.170 RESID 132 (E): H 9.200 9.200 8.959 0.241 RESID 133 (H): N 119.810 119.810 119.291 0.519 RESID 133 (H): HA 4.470 4.470 4.276 0.194 RESID 133 (H): C 178.430 178.430 177.959 0.471 RESID 133 (H): CA 59.130 59.130 58.369 0.761 RESID 133 (H): CB 31.320 31.320 29.923 1.397 RESID 133 (H): H 7.500 7.500 7.499 0.001 RESID 134 (V): N 120.370 120.370 119.561 0.809 RESID 134 (V): HA 3.650 3.650 3.626 0.024 RESID 134 (V): C 179.170 179.170 177.555 1.615 RESID 134 (V): CA 65.180 65.180 65.733 -0.553 RESID 134 (V): CB 31.710 31.710 30.851 0.859 RESID 134 (V): H 7.290 7.290 8.034 -0.744 RESID 135 (K): N 121.310 121.310 120.451 0.859 RESID 135 (K): HA 3.960 3.960 3.871 0.089 RESID 135 (K): C 178.310 178.310 178.519 -0.209 RESID 135 (K): CA 59.330 59.330 59.926 -0.596 RESID 135 (K): CB 32.180 32.180 32.394 -0.214 RESID 135 (K): H 8.310 8.310 8.564 -0.254 RESID 136 (A): N 121.150 121.150 120.701 0.449 RESID 136 (A): HA 4.230 4.230 4.080 0.150 RESID 136 (A): C 180.930 180.930 179.514 1.416 RESID 136 (A): CA 55.020 55.020 55.071 -0.051 RESID 136 (A): CB 17.750 17.750 18.259 -0.509 RESID 136 (A): H 7.950 7.950 8.111 -0.161 RESID 137 (G): N 105.640 105.640 106.700 -1.060 RESID 137 (G): C 177.000 177.000 176.019 0.981 RESID 137 (G): CA 47.160 47.160 46.933 0.227 RESID 137 (G): H 7.930 7.930 8.123 -0.193 RESID 138 (K): N 124.210 124.210 122.532 1.678 RESID 138 (K): HA 4.230 4.230 3.930 0.300 RESID 138 (K): C 178.860 178.860 178.571 0.289 RESID 138 (K): CA 59.790 59.790 59.758 0.032 RESID 138 (K): CB 32.670 32.670 32.471 0.198 RESID 138 (K): H 7.960 7.960 8.038 -0.078 RESID 139 (E): N 119.720 119.720 118.705 1.015 RESID 139 (E): HA 4.140 4.140 3.762 0.378 RESID 139 (E): C 179.710 179.710 178.617 1.093 RESID 139 (E): CA 59.180 59.180 59.351 -0.171 RESID 139 (E): CB 29.300 29.300 29.345 -0.045 RESID 139 (E): H 8.370 8.370 8.198 0.172 RESID 140 (K): N 120.270 120.270 119.453 0.817 RESID 140 (K): HA 4.110 4.110 4.008 0.102 RESID 140 (K): C 179.210 179.210 178.886 0.324 RESID 140 (K): CA 59.610 59.610 59.502 0.108 RESID 140 (K): CB 32.380 32.380 32.357 0.023 RESID 140 (K): H 8.140 8.140 8.234 -0.094 RESID 141 (A): N 121.910 121.910 121.472 0.438 RESID 141 (A): HA 4.040 4.040 4.094 -0.054 RESID 141 (A): C 179.530 179.530 179.668 -0.138 RESID 141 (A): CA 55.020 55.020 55.080 -0.060 RESID 141 (A): CB 18.380 18.380 18.219 0.161 RESID 141 (A): H 7.730 7.730 7.961 -0.231 RESID 142 (A): N 120.440 120.440 120.651 -0.211 RESID 142 (A): HA 3.880 3.880 4.153 -0.273 RESID 142 (A): C 180.080 180.080 179.718 0.362 RESID 142 (A): CA 54.900 54.900 55.041 -0.141 RESID 142 (A): CB 18.230 18.230 18.103 0.127 RESID 142 (A): H 8.280 8.280 7.973 0.307 RESID 143 (H): N 118.280 118.280 118.285 -0.005 RESID 143 (H): HA 4.350 4.350 4.157 0.193 RESID 143 (H): C 177.350 177.350 177.959 -0.609 RESID 143 (H): CA 59.430 59.430 58.644 0.786 RESID 143 (H): CB 30.750 30.750 29.755 0.995 RESID 143 (H): H 8.030 8.030 7.914 0.116 RESID 144 (L): N 118.820 118.820 119.716 -0.896 RESID 144 (L): HA 3.910 3.910 3.766 0.144 RESID 144 (L): C 179.040 179.040 178.754 0.286 RESID 144 (L): CA 58.080 58.080 57.885 0.195 RESID 144 (L): CB 40.960 40.960 41.407 -0.447 RESID 144 (L): H 7.700 7.700 8.017 -0.317 RESID 145 (F): N 116.920 116.920 116.506 0.414 RESID 145 (F): HA 4.000 4.000 4.068 -0.068 RESID 145 (F): C 177.900 177.900 177.711 0.189 RESID 145 (F): CA 62.150 62.150 62.450 -0.300 RESID 145 (F): CB 37.750 37.750 37.791 -0.041 RESID 145 (F): H 8.100 8.100 7.792 0.308 RESID 146 (K): N 119.710 119.710 119.942 -0.232 RESID 146 (K): HA 4.130 4.130 4.013 0.117 RESID 146 (K): C 177.750 177.750 178.442 -0.692 RESID 146 (K): CA 58.900 58.900 59.737 -0.837 RESID 146 (K): CB 32.280 32.280 32.224 0.056 RESID 146 (K): H 8.040 8.040 7.567 0.473 RESID 147 (L): N 118.970 118.970 119.419 -0.449 RESID 147 (L): HA 4.000 4.000 4.168 -0.168 RESID 147 (L): C 180.460 180.460 179.135 1.325 RESID 147 (L): CA 57.470 57.470 57.424 0.046 RESID 147 (L): CB 42.400 42.400 40.958 1.442 RESID 147 (L): H 7.960 7.960 7.650 0.310 RESID 148 (I): N 121.410 121.410 120.295 1.115 RESID 148 (I): HA 3.540 3.540 3.517 0.023 RESID 148 (I): C 177.030 177.030 178.168 -1.138 RESID 148 (I): CA 65.400 65.400 66.231 -0.831 RESID 148 (I): CB 37.690 37.690 37.576 0.114 RESID 148 (I): H 8.200 8.200 8.076 0.124 RESID 149 (E): N 120.450 120.450 120.226 0.224 RESID 149 (E): HA 3.680 3.680 4.040 -0.360 RESID 149 (E): C 178.540 178.540 179.090 -0.550 RESID 149 (E): CA 60.320 60.320 59.531 0.789 RESID 149 (E): CB 28.830 28.830 29.816 -0.986 RESID 149 (E): H 8.680 8.680 8.204 0.476 RESID 150 (G): N 104.450 104.450 107.122 -2.672 RESID 150 (G): C 175.670 175.670 175.726 -0.056 RESID 150 (G): CA 47.250 47.250 46.833 0.417 RESID 150 (G): H 8.180 8.180 8.324 -0.144 RESID 151 (Y): N 122.120 122.120 124.332 -2.212 RESID 151 (Y): HA 4.380 4.380 4.106 0.274 RESID 151 (Y): C 179.360 179.360 177.485 1.875 RESID 151 (Y): CA 62.320 62.320 61.898 0.422 RESID 151 (Y): CB 36.390 36.390 38.565 -2.175 RESID 151 (Y): H 7.910 7.910 8.593 -0.683 RESID 152 (L): N 120.020 120.020 118.035 1.985 RESID 152 (L): HA 4.030 4.030 3.921 0.109 RESID 152 (L): C 180.320 180.320 178.908 1.412 RESID 152 (L): CA 57.760 57.760 57.524 0.236 RESID 152 (L): CB 41.000 41.000 41.806 -0.806 RESID 152 (L): H 8.630 8.630 7.857 0.773 RESID 153 (K): N 119.730 119.730 119.080 0.650 RESID 153 (K): HA 3.970 3.970 3.992 -0.022 RESID 153 (K): C 178.150 178.150 178.158 -0.008 RESID 153 (K): CA 59.400 59.400 59.234 0.166 RESID 153 (K): CB 32.350 32.350 32.649 -0.299 RESID 153 (K): H 8.260 8.260 7.706 0.554 RESID 154 (D): N 117.020 117.020 116.826 0.194 RESID 154 (D): HA 4.000 4.000 4.455 -0.455 RESID 154 (D): C 175.660 175.660 176.989 -1.329 RESID 154 (D): CA 55.030 55.030 55.771 -0.741 RESID 154 (D): H 7.560 7.560 8.142 -0.582 RESID 155 (H): N 117.160 117.160 120.468 -3.308 RESID 155 (H): HA 4.900 4.900 4.359 0.541 RESID 155 (H): CA 54.150 54.150 54.923 -0.773 RESID 155 (H): CB 27.990 27.990 29.918 -1.928 RESID 155 (H): H 7.430 7.430 7.509 -0.079 N HA C CA CB H RESID 4 (Y): -4.602 -0.066 -0.979 0.672 0.549 0.472 RESID 5 (T): 1.505 0.575 -0.241 -0.018 0.458 -0.182 RESID 6 (Y): -1.894 0.522 1.058 0.200 0.072 0.632 RESID 7 (E): -5.337 0.541 0.889 0.355 0.783 0.779 RESID 8 (N): -3.075 0.115 ----- 0.664 0.568 -0.372 RESID 9 (E): -2.037 0.568 -0.109 -0.533 1.956 -0.285 RESID 10 (F): -7.015 0.159 0.002 -0.966 -0.748 -0.458 RESID 11 (T): -5.628 0.288 0.113 1.188 1.554 0.719 RESID 12 (S): -2.001 ----- 0.877 -0.291 -0.000 -0.017 RESID 13 (D): 4.357 0.034 -2.179 0.278 -0.264 0.180 RESID 14 (I): 8.119 0.399 ----- -4.006 -0.139 0.268 RESID 15 (P): ----- -0.144 -0.595 0.372 0.949 ----- RESID 16 (A): 0.578 -0.016 ----- 0.116 0.113 0.052 RESID 17 (P): ----- -0.301 0.685 0.630 -0.397 ----- RESID 18 (K): -1.962 -0.057 ----- -0.222 0.188 -0.791 RESID 19 (L): -1.611 -0.397 0.489 0.130 -0.277 -0.145 RESID 20 (F): -1.573 -0.339 0.598 0.943 0.197 0.486 RESID 21 (K): -1.517 -0.231 -2.005 0.350 0.494 -0.316 RESID 22 (A): -1.607 0.433 -3.388 1.285 1.602 -0.058 RESID 23 (F): -7.213 0.088 -0.741 -1.929 0.335 0.519 RESID 24 (V): -2.447 -0.133 0.136 0.521 -1.513 -0.074 RESID 25 (L): -4.627 -0.078 ----- 0.187 -0.542 -0.560 RESID 26 (D): 1.120 0.606 1.137 -1.155 2.757 0.414 RESID 27 (A): -0.412 0.112 0.204 1.118 1.004 -1.214 RESID 28 (D): -2.639 -0.201 -0.866 -1.311 -0.620 0.117 RESID 29 (N): -2.202 0.118 -0.424 -0.650 1.385 -0.479 RESID 30 (L): -2.064 0.213 ----- 0.047 1.188 -0.075 RESID 31 (I): -3.636 0.158 ----- -0.889 -1.126 0.340 RESID 32 (P): ----- 0.396 -0.590 0.575 0.313 ----- RESID 33 (K): -6.150 0.069 -0.746 -0.419 0.457 -0.574 RESID 34 (I): -5.347 0.442 -0.401 -1.956 0.871 -0.439 RESID 35 (A): 2.872 0.184 ----- 0.356 -0.024 1.336 RESID 36 (P): ----- 0.385 0.230 -0.301 -0.676 ----- RESID 37 (Q): -2.329 0.160 0.325 -0.928 -0.494 0.175 RESID 38 (A): 3.843 0.141 0.605 -0.282 0.642 -0.079 RESID 39 (V): 7.182 -0.270 -1.822 2.565 -1.497 0.539 RESID 40 (K): 4.018 0.314 0.743 -1.392 0.792 0.058 RESID 41 (C): -3.869 0.194 -1.676 -1.784 0.246 -0.008 RESID 42 (A): -3.646 0.414 -0.591 -0.219 2.397 0.172 RESID 43 (E): -2.985 -0.039 ----- -0.610 0.186 -0.009 RESID 44 (I): ----- -0.490 -0.003 1.240 -0.742 ----- RESID 45 (L): 0.630 0.249 -0.078 -1.315 -0.091 0.228 RESID 46 (E): 2.805 0.134 -1.096 -0.016 0.406 0.201 RESID 47 (G): -0.011 ----- -0.234 -1.066 ----- -0.166 RESID 48 (D): -5.602 0.417 1.406 -1.878 2.440 -0.473 RESID 49 (G): 8.822 ----- 0.547 0.109 ----- 0.295 RESID 50 (G): -1.096 ----- ----- 0.815 ----- -0.084 RESID 51 (P): ----- -0.207 -0.855 1.867 0.358 ----- RESID 52 (G): -0.762 ----- -0.165 -0.850 ----- 0.239 RESID 53 (T): 2.620 0.005 -0.716 1.450 0.164 0.481 RESID 54 (I): -1.181 0.588 0.280 -0.577 -0.398 0.181 RESID 55 (K): 0.630 0.043 -1.467 -0.631 0.701 0.282 RESID 56 (K): 0.087 0.522 0.808 -0.818 -0.030 0.198 RESID 57 (I): 4.885 0.220 -0.077 0.456 -2.165 0.003 RESID 58 (T): 0.678 0.445 1.018 -0.275 0.084 0.465 RESID 59 (F): -0.407 -0.019 -1.831 -0.948 -0.011 -0.306 RESID 60 (G): -7.251 ----- -0.303 -0.715 ----- -1.014 RESID 61 (E): -2.604 -0.233 ----- 0.862 0.356 0.099 RESID 62 (G): -2.123 ----- ----- 1.982 ----- 0.844 RESID 66 (G): ----- ----- 4.896 0.927 ----- ----- RESID 67 (Y): 0.690 0.083 1.145 -0.229 -0.252 0.670 RESID 68 (V): -4.282 0.010 0.865 0.153 0.713 0.137 RESID 69 (K): -3.448 0.570 0.084 0.753 0.264 -0.496 RESID 70 (H): 2.696 0.754 0.474 -3.697 2.044 0.517 RESID 71 (K): 2.291 -0.010 0.864 -0.832 -0.929 0.104 RESID 72 (I): 1.527 -0.644 -0.253 2.059 -1.578 0.696 RESID 73 (H): 1.585 0.457 1.141 -0.545 0.527 0.567 RESID 74 (S): -1.278 0.124 0.307 -0.106 2.199 0.484 RESID 75 (I): 7.523 -0.371 -0.297 2.273 -0.829 0.433 RESID 76 (D): 0.381 0.014 0.522 -0.997 0.285 0.021 RESID 77 (K): -1.314 0.030 -1.685 -2.238 0.394 0.176 RESID 78 (V): 1.854 0.084 -0.026 -0.476 0.776 0.060 RESID 79 (N): -1.440 -0.098 -0.516 -0.383 1.113 -0.122 RESID 80 (H): 0.886 ----- 0.257 -0.099 0.694 -0.099 RESID 81 (T): -4.030 0.563 0.191 -2.061 -0.147 0.044 RESID 82 (Y): -3.855 0.762 0.468 -1.580 0.810 -0.202 RESID 83 (S): -1.053 0.346 0.704 -0.923 -0.522 1.049 RESID 84 (Y): 1.536 -0.158 -0.530 -0.136 -0.264 -0.541 RESID 85 (S): 1.315 0.378 0.480 0.015 -1.158 -0.194 RESID 86 (L): 5.097 0.571 -0.534 1.194 1.050 1.048 RESID 87 (I): -11.558 0.944 -0.053 -3.163 1.167 -0.563 RESID 88 (E): 3.969 0.036 -0.907 1.693 1.965 -0.107 RESID 89 (G): 3.972 ----- -0.545 -0.002 ----- 0.662 RESID 90 (D): -6.937 0.158 -0.473 0.322 0.991 0.358 RESID 91 (A): -1.419 0.168 -0.393 -0.460 0.858 -0.224 RESID 92 (L): -0.717 0.304 -0.931 -1.953 -2.468 -0.372 RESID 93 (S): 2.698 0.594 -1.403 -1.134 1.484 0.371 RESID 94 (E): -0.368 -0.023 0.026 0.930 -0.268 0.106 RESID 95 (N): -2.281 0.106 -1.114 0.136 -0.280 0.523 RESID 96 (I): -0.134 -0.160 ----- 0.037 -0.648 0.122 RESID 97 (E): -0.158 0.244 ----- 1.077 1.899 -0.667 RESID 98 (K): ----- 0.367 -2.686 -1.510 1.921 ----- RESID 99 (I): -1.013 0.171 -0.268 0.419 0.713 -0.317 RESID 100 (D): 0.569 0.170 -0.182 -0.460 1.236 0.249 RESID 101 (Y): -2.275 0.330 0.642 0.265 0.422 -0.145 RESID 102 (E): -0.139 0.165 -0.418 0.602 -1.103 -0.470 RESID 103 (T): 6.374 0.531 -0.474 0.719 0.205 0.058 RESID 104 (K): -0.378 0.394 0.301 0.046 -0.069 0.392 RESID 105 (L): -2.799 0.531 -0.135 1.014 0.045 -0.158 RESID 106 (V): 0.758 0.051 0.888 0.028 -0.542 0.015 RESID 107 (S): 2.147 0.011 0.139 3.058 -1.758 0.568 RESID 108 (A): 4.757 -0.241 ----- 1.127 -0.050 -0.338 RESID 109 (P): ----- 0.180 ----- -0.442 0.720 ----- RESID 110 (H): ----- 0.245 -0.370 -1.340 -0.493 ----- RESID 111 (G): 1.216 ----- 0.585 -0.073 ----- 0.002 RESID 112 (G): -0.827 ----- 1.033 -0.147 ----- -0.363 RESID 113 (T): 3.907 0.223 -0.177 1.322 1.434 1.048 RESID 114 (I): 0.212 -0.109 -0.075 0.554 0.290 0.309 RESID 115 (I): 2.252 -0.284 0.199 1.388 -2.574 0.439 RESID 116 (K): -0.128 -0.402 0.650 0.760 -0.552 0.056 RESID 117 (T): 3.059 0.450 0.748 0.667 0.356 0.025 RESID 118 (T): 1.942 -0.077 0.234 0.170 -0.310 0.702 RESID 119 (S): 0.847 0.080 0.444 -1.535 0.801 0.443 RESID 120 (K): -0.609 0.577 1.006 -0.422 -0.242 0.736 RESID 121 (Y): 4.899 ----- ----- 2.943 -0.940 1.695 RESID 122 (H): ----- ----- -0.322 ----- ----- ----- RESID 123 (T): 14.827 0.608 -0.481 0.147 -0.492 0.546 RESID 124 (K): -0.029 0.433 -0.871 -3.284 1.156 0.180 RESID 125 (G): 4.159 ----- 0.335 0.009 ----- 0.679 RESID 126 (D): 1.091 0.430 -0.414 -0.730 1.498 -0.052 RESID 127 (V): 5.241 0.323 -1.255 -2.044 1.798 0.159 RESID 128 (E): 1.300 -0.198 0.093 -0.983 0.506 0.071 RESID 129 (I): 2.198 -0.498 1.344 -0.243 -3.995 -0.968 RESID 130 (K): 4.820 -0.209 0.989 0.259 -0.045 0.063 RESID 131 (E): -1.292 -0.059 0.396 -0.640 -0.411 -0.260 RESID 132 (E): 0.023 -0.024 -0.453 0.160 -0.170 0.241 RESID 133 (H): 0.519 0.194 0.471 0.761 1.397 0.001 RESID 134 (V): 0.809 0.024 1.615 -0.553 0.859 -0.744 RESID 135 (K): 0.859 0.089 -0.209 -0.596 -0.214 -0.254 RESID 136 (A): 0.449 0.150 1.416 -0.051 -0.509 -0.161 RESID 137 (G): -1.060 ----- 0.981 0.227 ----- -0.193 RESID 138 (K): 1.678 0.300 0.289 0.032 0.198 -0.078 RESID 139 (E): 1.015 0.378 1.093 -0.171 -0.045 0.172 RESID 140 (K): 0.817 0.102 0.324 0.108 0.023 -0.094 RESID 141 (A): 0.438 -0.054 -0.138 -0.060 0.161 -0.231 RESID 142 (A): -0.211 -0.273 0.362 -0.141 0.127 0.307 RESID 143 (H): -0.005 0.193 -0.609 0.786 0.995 0.116 RESID 144 (L): -0.896 0.144 0.286 0.195 -0.447 -0.317 RESID 145 (F): 0.414 -0.068 0.189 -0.300 -0.041 0.308 RESID 146 (K): -0.232 0.117 -0.692 -0.837 0.056 0.473 RESID 147 (L): -0.449 -0.168 1.325 0.046 1.442 0.310 RESID 148 (I): 1.115 0.023 -1.138 -0.831 0.114 0.124 RESID 149 (E): 0.224 -0.360 -0.550 0.789 -0.986 0.476 RESID 150 (G): -2.672 ----- -0.056 0.417 ----- -0.144 RESID 151 (Y): -2.212 0.274 1.875 0.422 -2.175 -0.683 RESID 152 (L): 1.985 0.109 1.412 0.236 -0.806 0.773 RESID 153 (K): 0.650 -0.022 -0.008 0.166 -0.299 0.554 RESID 154 (D): 0.194 -0.455 -1.329 -0.741 ----- -0.582 RESID 155 (H): -3.308 0.541 ----- -0.773 -1.928 -0.079 DATA CS_STAT_INFO N RMS: 3.459 ppm Count: 139 Average Difference: 0.037 +/- 3.471 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 159 Average Difference: -0.145 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 131 Average Difference: 0.007 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 149 Average Difference: 0.108 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 135 Average Difference: -0.169 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 139 Average Difference: -0.091 +/- 0.459 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 122.080 -2.170 RESID 3 (V): HA 4.920 4.920 4.383 0.537 RESID 3 (V): CA 61.020 61.020 61.708 -0.688 RESID 3 (V): CB 34.130 34.130 32.885 1.245 RESID 3 (V): H 7.630 7.630 8.263 -0.633 RESID 4 (Y): N 119.930 119.930 127.014 -7.084 RESID 4 (Y): HA 4.670 4.670 4.655 0.015 RESID 4 (Y): C 174.670 174.670 174.760 -0.090 RESID 4 (Y): CA 57.470 57.470 57.531 -0.061 RESID 4 (Y): CB 41.270 41.270 39.999 1.271 RESID 4 (Y): H 8.660 8.660 8.520 0.140 RESID 5 (T): N 119.930 119.930 122.499 -2.569 RESID 5 (T): HA 5.290 5.290 4.548 0.742 RESID 5 (T): C 173.180 173.180 172.985 0.195 RESID 5 (T): CA 61.780 61.780 61.844 -0.064 RESID 5 (T): CB 70.360 70.360 69.714 0.646 RESID 5 (T): H 8.230 8.230 7.500 0.730 RESID 6 (Y): N 125.060 125.060 126.210 -1.150 RESID 6 (Y): HA 5.290 5.290 4.879 0.411 RESID 6 (Y): C 174.380 174.380 173.332 1.048 RESID 6 (Y): CA 57.110 57.110 56.649 0.461 RESID 6 (Y): CB 41.850 41.850 42.665 -0.815 RESID 6 (Y): H 9.210 9.210 8.516 0.694 RESID 7 (E): N 122.360 122.360 125.898 -3.538 RESID 7 (E): HA 5.360 5.360 4.604 0.756 RESID 7 (E): C 175.390 175.390 174.368 1.022 RESID 7 (E): CA 54.980 54.980 54.402 0.578 RESID 7 (E): CB 33.050 33.050 32.648 0.402 RESID 7 (E): H 8.830 8.830 7.846 0.984 RESID 8 (N): N 119.960 119.960 122.839 -2.879 RESID 8 (N): HA 5.100 5.100 5.109 -0.009 RESID 8 (N): CA 52.620 52.620 51.837 0.783 RESID 8 (N): CB 43.210 43.210 41.785 1.425 RESID 8 (N): H 8.800 8.800 9.123 -0.323 RESID 9 (E): N 121.420 121.420 123.571 -2.151 RESID 9 (E): HA 5.600 5.600 5.061 0.539 RESID 9 (E): C 174.590 174.590 174.868 -0.278 RESID 9 (E): CA 54.770 54.770 55.178 -0.408 RESID 9 (E): CB 33.750 33.750 32.851 0.899 RESID 9 (E): H 8.330 8.330 8.764 -0.434 RESID 10 (F): N 121.240 121.240 122.951 -1.711 RESID 10 (F): HA 5.020 5.020 4.788 0.232 RESID 10 (F): C 173.880 173.880 172.571 1.309 RESID 10 (F): CA 55.550 55.550 58.000 -2.450 RESID 10 (F): CB 41.470 41.470 43.337 -1.867 RESID 10 (F): H 8.760 8.760 8.921 -0.161 RESID 11 (T): N 113.110 113.110 116.036 -2.926 RESID 11 (T): HA 5.170 5.170 5.252 -0.082 RESID 11 (T): C 173.530 173.530 173.382 0.148 RESID 11 (T): CA 60.940 60.940 59.611 1.329 RESID 11 (T): CB 71.260 71.260 71.058 0.202 RESID 11 (T): H 8.470 8.470 7.280 1.190 RESID 12 (S): N 115.490 115.490 116.746 -1.256 RESID 12 (S): C 173.530 173.530 172.760 0.770 RESID 12 (S): CA 56.460 56.460 56.767 -0.307 RESID 12 (S): CB 66.320 66.320 66.649 -0.329 RESID 12 (S): H 8.870 8.870 8.682 0.188 RESID 13 (D): N 126.650 126.650 121.224 5.426 RESID 13 (D): HA 4.740 4.740 4.655 0.085 RESID 13 (D): C 174.520 174.520 176.398 -1.878 RESID 13 (D): CA 55.030 55.030 54.553 0.476 RESID 13 (D): CB 41.000 41.000 41.800 -0.800 RESID 13 (D): H 9.060 9.060 8.214 0.846 RESID 14 (I): N 123.580 123.580 116.715 6.865 RESID 14 (I): HA 4.350 4.350 3.912 0.438 RESID 14 (I): CA 57.390 57.390 61.298 -3.908 RESID 14 (I): CB 37.340 37.340 37.457 -0.117 RESID 14 (I): H 8.470 8.470 8.183 0.287 RESID 15 (P): HA 4.440 4.440 4.486 -0.046 RESID 15 (P): C 177.130 177.130 177.510 -0.380 RESID 15 (P): CA 63.070 63.070 62.358 0.712 RESID 15 (P): CB 33.450 33.450 32.631 0.819 RESID 16 (A): N 126.780 126.780 126.264 0.516 RESID 16 (A): HA 4.000 4.000 4.030 -0.030 RESID 16 (A): CA 57.100 57.100 57.259 -0.159 RESID 16 (A): CB 16.300 16.300 16.319 -0.019 RESID 16 (A): H 8.570 8.570 8.250 0.320 RESID 17 (P): HA 3.900 3.900 4.475 -0.575 RESID 17 (P): C 179.610 179.610 178.940 0.670 RESID 17 (P): CA 66.010 66.010 65.634 0.376 RESID 17 (P): CB 30.900 30.900 31.320 -0.420 RESID 18 (K): N 116.630 116.630 118.569 -1.939 RESID 18 (K): HA 4.140 4.140 4.239 -0.099 RESID 18 (K): CA 59.270 59.270 59.333 -0.063 RESID 18 (K): CB 32.320 32.320 32.142 0.178 RESID 18 (K): H 6.710 6.710 7.539 -0.829 RESID 19 (L): N 118.930 118.930 121.069 -2.139 RESID 19 (L): HA 3.840 3.840 4.248 -0.408 RESID 19 (L): C 178.380 178.380 178.193 0.187 RESID 19 (L): CA 57.430 57.430 56.818 0.612 RESID 19 (L): CB 42.090 42.090 41.846 0.244 RESID 19 (L): H 7.950 7.950 7.970 -0.020 RESID 20 (F): N 118.660 118.660 120.129 -1.469 RESID 20 (F): HA 3.850 3.850 4.115 -0.265 RESID 20 (F): C 177.680 177.680 177.141 0.539 RESID 20 (F): CA 62.880 62.880 62.238 0.642 RESID 20 (F): CB 39.420 39.420 39.204 0.216 RESID 20 (F): H 9.040 9.040 8.507 0.533 RESID 21 (K): N 118.430 118.430 119.911 -1.481 RESID 21 (K): HA 3.770 3.770 3.953 -0.183 RESID 21 (K): C 176.400 176.400 178.503 -2.103 RESID 21 (K): CA 60.160 60.160 59.722 0.438 RESID 21 (K): CB 33.000 33.000 32.571 0.429 RESID 21 (K): H 7.630 7.630 7.864 -0.234 RESID 22 (A): N 118.710 118.710 120.149 -1.439 RESID 22 (A): HA 4.770 4.770 4.137 0.633 RESID 22 (A): C 175.450 175.450 178.764 -3.314 RESID 22 (A): CA 55.540 55.540 54.194 1.346 RESID 22 (A): CB 20.200 20.200 18.241 1.959 RESID 22 (A): H 7.390 7.390 7.558 -0.168 RESID 23 (F): N 109.720 109.720 117.609 -7.889 RESID 23 (F): HA 4.240 4.240 4.254 -0.014 RESID 23 (F): C 174.130 174.130 175.299 -1.169 RESID 23 (F): CA 58.320 58.320 60.361 -2.041 RESID 23 (F): CB 40.440 40.440 40.530 -0.090 RESID 23 (F): H 8.400 8.400 7.651 0.749 RESID 24 (V): N 113.250 113.250 111.448 1.802 RESID 24 (V): HA 3.320 3.320 3.619 -0.299 RESID 24 (V): C 177.660 177.660 177.069 0.591 RESID 24 (V): CA 63.500 63.500 62.546 0.954 RESID 24 (V): CB 30.880 30.880 32.573 -1.693 RESID 24 (V): H 7.220 7.220 7.361 -0.141 RESID 25 (L): N 116.250 116.250 121.071 -4.821 RESID 25 (L): HA 3.890 3.890 4.145 -0.255 RESID 25 (L): CA 57.910 57.910 57.418 0.492 RESID 25 (L): CB 41.000 41.000 42.091 -1.091 RESID 25 (L): H 7.180 7.180 8.283 -1.103 RESID 26 (D): N 117.160 117.160 116.699 0.461 RESID 26 (D): HA 5.300 5.300 4.726 0.574 RESID 26 (D): C 177.300 177.300 176.560 0.740 RESID 26 (D): CA 53.170 53.170 54.279 -1.109 RESID 26 (D): CB 42.920 42.920 40.851 2.069 RESID 26 (D): H 8.070 8.070 7.536 0.534 RESID 27 (A): N 123.040 123.040 122.812 0.228 RESID 27 (A): HA 3.760 3.760 3.784 -0.024 RESID 27 (A): C 178.900 178.900 179.037 -0.137 RESID 27 (A): CA 56.040 56.040 54.786 1.254 RESID 27 (A): CB 19.430 19.430 18.663 0.767 RESID 27 (A): H 6.360 6.360 7.014 -0.654 RESID 28 (D): N 115.060 115.060 118.072 -3.012 RESID 28 (D): HA 3.980 3.980 4.206 -0.226 RESID 28 (D): C 175.850 175.850 176.643 -0.793 RESID 28 (D): CA 55.540 55.540 57.172 -1.632 RESID 28 (D): CB 39.640 39.640 40.190 -0.550 RESID 28 (D): H 8.290 8.290 8.456 -0.166 RESID 29 (N): N 113.110 113.110 114.456 -1.346 RESID 29 (N): HA 4.730 4.730 4.637 0.093 RESID 29 (N): C 176.430 176.430 176.776 -0.346 RESID 29 (N): CA 53.610 53.610 54.545 -0.935 RESID 29 (N): CB 40.260 40.260 39.343 0.917 RESID 29 (N): H 7.360 7.360 7.724 -0.364 RESID 30 (L): N 120.630 120.630 122.060 -1.430 RESID 30 (L): HA 4.020 4.020 3.975 0.045 RESID 30 (L): CA 57.800 57.800 57.059 0.742 RESID 30 (L): CB 42.780 42.780 41.309 1.471 RESID 30 (L): H 8.320 8.320 8.540 -0.220 RESID 31 (I): N 116.170 116.170 119.696 -3.526 RESID 31 (I): HA 3.650 3.650 3.616 0.034 RESID 31 (I): CA 66.800 66.800 67.491 -0.691 RESID 31 (I): CB 33.910 33.910 35.191 -1.281 RESID 31 (I): H 8.140 8.140 8.261 -0.121 RESID 32 (P): HA 4.520 4.520 4.253 0.267 RESID 32 (P): C 177.680 177.680 177.261 0.419 RESID 32 (P): CA 65.520 65.520 64.577 0.943 RESID 32 (P): CB 31.520 31.520 31.114 0.406 RESID 33 (K): N 112.410 112.410 117.947 -5.537 RESID 33 (K): HA 4.150 4.150 4.099 0.051 RESID 33 (K): C 178.220 178.220 179.119 -0.899 RESID 33 (K): CA 58.290 58.290 58.494 -0.204 RESID 33 (K): CB 32.910 32.910 32.193 0.717 RESID 33 (K): H 6.880 6.880 7.103 -0.223 RESID 34 (I): N 112.260 112.260 118.410 -6.150 RESID 34 (I): HA 4.320 4.320 4.120 0.200 RESID 34 (I): C 175.920 175.920 176.632 -0.712 RESID 34 (I): CA 61.820 61.820 64.035 -2.215 RESID 34 (I): CB 39.350 39.350 38.610 0.740 RESID 34 (I): H 7.560 7.560 7.599 -0.039 RESID 35 (A): N 124.420 124.420 119.949 4.471 RESID 35 (A): HA 4.970 4.970 4.774 0.196 RESID 35 (A): CA 50.360 50.360 50.587 -0.227 RESID 35 (A): CB 19.260 19.260 18.942 0.318 RESID 35 (A): H 8.820 8.820 7.376 1.444 RESID 36 (P): HA 4.730 4.730 4.273 0.457 RESID 36 (P): C 177.890 177.890 177.730 0.160 RESID 36 (P): CA 64.240 64.240 64.756 -0.516 RESID 36 (P): CB 31.680 31.680 32.450 -0.770 RESID 37 (Q): N 115.580 115.580 117.828 -2.248 RESID 37 (Q): HA 4.250 4.250 4.084 0.166 RESID 37 (Q): C 177.740 177.740 176.660 1.080 RESID 37 (Q): CA 57.310 57.310 58.028 -0.718 RESID 37 (Q): CB 27.520 27.520 28.100 -0.580 RESID 37 (Q): H 8.660 8.660 8.448 0.212 RESID 38 (A): N 123.250 123.250 120.017 3.233 RESID 38 (A): HA 4.390 4.390 4.441 -0.051 RESID 38 (A): C 177.850 177.850 177.278 0.572 RESID 38 (A): CA 53.500 53.500 53.125 0.375 RESID 38 (A): CB 19.830 19.830 19.389 0.441 RESID 38 (A): H 8.030 8.030 7.896 0.134 RESID 39 (V): N 117.330 117.330 114.564 2.766 RESID 39 (V): HA 4.130 4.130 4.258 -0.128 RESID 39 (V): C 172.750 172.750 174.555 -1.805 RESID 39 (V): CA 62.450 62.450 60.722 1.728 RESID 39 (V): CB 32.630 32.630 33.887 -1.257 RESID 39 (V): H 7.660 7.660 7.313 0.347 RESID 40 (K): N 125.270 125.270 125.742 -0.472 RESID 40 (K): HA 4.460 4.460 4.195 0.265 RESID 40 (K): C 177.240 177.240 176.456 0.784 RESID 40 (K): CA 57.450 57.450 58.306 -0.856 RESID 40 (K): CB 34.000 34.000 33.507 0.493 RESID 40 (K): H 8.910 8.910 8.615 0.295 RESID 41 (C): N 112.210 112.210 116.126 -3.916 RESID 41 (C): HA 4.560 4.560 4.394 0.166 RESID 41 (C): C 170.900 170.900 172.536 -1.636 RESID 41 (C): CA 57.020 57.020 59.224 -2.204 RESID 41 (C): CB 29.800 29.800 29.837 -0.037 RESID 41 (C): H 7.680 7.680 7.859 -0.179 RESID 42 (A): N 125.620 125.620 128.839 -3.219 RESID 42 (A): HA 5.220 5.220 4.676 0.544 RESID 42 (A): C 175.690 175.690 176.267 -0.577 RESID 42 (A): CA 50.980 50.980 51.376 -0.396 RESID 42 (A): CB 22.000 22.000 19.687 2.313 RESID 42 (A): H 8.700 8.700 8.583 0.117 RESID 43 (E): N 120.730 120.730 123.420 -2.690 RESID 43 (E): HA 4.660 4.660 4.697 -0.037 RESID 43 (E): CA 54.370 54.370 54.740 -0.370 RESID 43 (E): CB 34.120 34.120 33.485 0.635 RESID 43 (E): H 8.810 8.810 8.397 0.413 RESID 44 (I): HA 4.040 4.040 4.527 -0.487 RESID 44 (I): C 176.190 176.190 176.241 -0.051 RESID 44 (I): CA 61.990 61.990 60.692 1.298 RESID 44 (I): CB 37.780 37.780 38.401 -0.621 RESID 45 (L): N 129.030 129.030 128.872 0.158 RESID 45 (L): HA 4.450 4.450 4.169 0.281 RESID 45 (L): C 177.270 177.270 177.313 -0.043 RESID 45 (L): CA 56.010 56.010 57.454 -1.444 RESID 45 (L): CB 42.480 42.480 42.462 0.018 RESID 45 (L): H 9.090 9.090 8.758 0.332 RESID 46 (E): N 116.640 116.640 113.905 2.735 RESID 46 (E): HA 4.610 4.610 4.516 0.094 RESID 46 (E): C 174.840 174.840 175.944 -1.104 RESID 46 (E): CA 55.610 55.610 55.667 -0.057 RESID 46 (E): CB 33.570 33.570 33.184 0.386 RESID 46 (E): H 7.700 7.700 7.535 0.165 RESID 47 (G): N 110.230 110.230 109.981 0.249 RESID 47 (G): C 173.630 173.630 173.866 -0.236 RESID 47 (G): CA 44.680 44.680 45.754 -1.073 RESID 47 (G): H 8.620 8.620 8.703 -0.083 RESID 48 (D): N 115.220 115.220 120.774 -5.554 RESID 48 (D): HA 4.770 4.770 4.340 0.430 RESID 48 (D): C 177.340 177.340 175.992 1.348 RESID 48 (D): CA 52.920 52.920 54.845 -1.925 RESID 48 (D): CB 41.680 41.680 39.306 2.374 RESID 48 (D): H 7.960 7.960 8.425 -0.465 RESID 49 (G): N 110.900 110.900 103.290 7.610 RESID 49 (G): C 174.750 174.750 173.710 1.040 RESID 49 (G): CA 45.310 45.310 45.239 0.071 RESID 49 (G): H 8.750 8.750 8.529 0.221 RESID 50 (G): N 107.020 107.020 107.286 -0.266 RESID 50 (G): CA 43.600 43.600 42.818 0.782 RESID 50 (G): H 8.300 8.300 8.202 0.098 RESID 51 (P): HA 3.960 3.960 4.231 -0.271 RESID 51 (P): C 176.780 176.780 177.645 -0.865 RESID 51 (P): CA 65.000 65.000 63.448 1.552 RESID 51 (P): CB 31.870 31.870 31.679 0.191 RESID 52 (G): N 114.320 114.320 113.683 0.637 RESID 52 (G): C 174.170 174.170 173.993 0.177 RESID 52 (G): CA 44.680 44.680 45.592 -0.912 RESID 52 (G): H 9.240 9.240 8.736 0.504 RESID 53 (T): N 118.900 118.900 115.870 3.030 RESID 53 (T): HA 4.660 4.660 4.586 0.074 RESID 53 (T): C 173.510 173.510 174.157 -0.647 RESID 53 (T): CA 64.580 64.580 63.784 0.796 RESID 53 (T): CB 70.070 70.070 70.437 -0.367 RESID 53 (T): H 7.910 7.910 7.385 0.525 RESID 54 (I): N 124.830 124.830 126.555 -1.725 RESID 54 (I): HA 5.310 5.310 4.556 0.754 RESID 54 (I): C 175.260 175.260 174.795 0.465 RESID 54 (I): CA 59.870 59.870 60.620 -0.750 RESID 54 (I): CB 39.450 39.450 39.556 -0.106 RESID 54 (I): H 8.550 8.550 8.461 0.089 RESID 55 (K): N 126.970 126.970 126.359 0.611 RESID 55 (K): HA 5.300 5.300 5.153 0.147 RESID 55 (K): C 173.950 173.950 175.358 -1.408 RESID 55 (K): CA 53.830 53.830 54.544 -0.714 RESID 55 (K): CB 36.730 36.730 35.923 0.807 RESID 55 (K): H 9.400 9.400 9.039 0.361 RESID 56 (K): N 124.220 124.220 125.016 -0.796 RESID 56 (K): HA 5.280 5.280 4.883 0.397 RESID 56 (K): C 175.230 175.230 174.430 0.800 RESID 56 (K): CA 54.790 54.790 55.615 -0.825 RESID 56 (K): CB 36.060 36.060 36.007 0.053 RESID 56 (K): H 9.360 9.360 9.099 0.261 RESID 57 (I): N 132.380 132.380 127.507 4.873 RESID 57 (I): HA 4.640 4.640 4.363 0.277 RESID 57 (I): C 174.840 174.840 174.746 0.094 RESID 57 (I): CA 60.480 60.480 60.068 0.412 RESID 57 (I): CB 39.270 39.270 41.193 -1.923 RESID 57 (I): H 9.240 9.240 9.131 0.109 RESID 58 (T): N 122.310 122.310 121.388 0.922 RESID 58 (T): HA 5.180 5.180 4.677 0.503 RESID 58 (T): C 174.260 174.260 173.258 1.002 RESID 58 (T): CA 61.720 61.720 61.981 -0.261 RESID 58 (T): CB 70.640 70.640 70.715 -0.075 RESID 58 (T): H 8.720 8.720 8.328 0.392 RESID 59 (F): N 124.570 124.570 125.908 -1.338 RESID 59 (F): HA 5.020 5.020 4.943 0.077 RESID 59 (F): C 174.510 174.510 176.318 -1.808 RESID 59 (F): CA 56.450 56.450 57.435 -0.985 RESID 59 (F): CB 41.010 41.010 40.487 0.523 RESID 59 (F): H 8.570 8.570 8.412 0.158 RESID 60 (G): N 104.600 104.600 112.929 -8.329 RESID 60 (G): C 173.500 173.500 174.801 -1.301 RESID 60 (G): CA 44.830 44.830 44.944 -0.114 RESID 60 (G): H 7.800 7.800 8.080 -0.280 RESID 61 (E): N 119.400 119.400 122.414 -3.014 RESID 61 (E): HA 4.110 4.110 4.089 0.021 RESID 61 (E): CA 56.800 56.800 57.584 -0.784 RESID 61 (E): CB 30.940 30.940 29.735 1.206 RESID 61 (E): H 8.290 8.290 8.768 -0.478 RESID 62 (G): N 110.940 110.940 105.558 5.382 RESID 62 (G): CA 46.200 46.200 45.190 1.010 RESID 62 (G): H 8.870 8.870 8.544 0.326 RESID 66 (G): C 176.930 176.930 172.380 4.550 RESID 66 (G): CA 45.080 45.080 45.011 0.069 RESID 67 (Y): N 115.490 115.490 117.661 -2.171 RESID 67 (Y): HA 5.580 5.580 5.661 -0.081 RESID 67 (Y): C 175.470 175.470 173.208 2.262 RESID 67 (Y): CA 55.920 55.920 56.155 -0.235 RESID 67 (Y): CB 41.720 41.720 41.426 0.294 RESID 67 (Y): H 8.110 8.110 7.926 0.184 RESID 68 (V): N 111.980 111.980 122.005 -10.025 RESID 68 (V): HA 5.020 5.020 4.574 0.446 RESID 68 (V): C 175.480 175.480 175.096 0.384 RESID 68 (V): CA 59.500 59.500 60.318 -0.818 RESID 68 (V): CB 36.460 36.460 35.543 0.917 RESID 68 (V): H 8.840 8.840 8.562 0.278 RESID 69 (K): N 118.430 118.430 123.653 -5.223 RESID 69 (K): HA 5.700 5.700 5.117 0.583 RESID 69 (K): C 175.740 175.740 175.114 0.626 RESID 69 (K): CA 55.370 55.370 54.462 0.908 RESID 69 (K): CB 36.580 36.580 35.711 0.869 RESID 69 (K): H 8.590 8.590 9.097 -0.507 RESID 70 (H): N 122.590 122.590 121.787 0.803 RESID 70 (H): HA 6.190 6.190 5.372 0.818 RESID 70 (H): C 174.590 174.590 173.959 0.631 RESID 70 (H): CA 51.840 51.840 55.686 -3.846 RESID 70 (H): CB 36.010 36.010 33.203 2.807 RESID 70 (H): H 9.160 9.160 8.643 0.517 RESID 71 (K): N 122.760 122.760 123.987 -1.227 RESID 71 (K): HA 5.490 5.490 5.559 -0.069 RESID 71 (K): C 175.500 175.500 174.995 0.505 RESID 71 (K): CA 54.040 54.040 54.082 -0.042 RESID 71 (K): CB 35.870 35.870 36.204 -0.334 RESID 71 (K): H 9.460 9.460 9.418 0.042 RESID 72 (I): N 127.870 127.870 125.913 1.957 RESID 72 (I): HA 3.880 3.880 4.275 -0.395 RESID 72 (I): C 175.430 175.430 175.793 -0.363 RESID 72 (I): CA 62.400 62.400 60.711 1.689 RESID 72 (I): CB 38.040 38.040 39.456 -1.416 RESID 72 (I): H 9.320 9.320 8.862 0.458 RESID 73 (H): N 127.690 127.690 126.695 0.995 RESID 73 (H): HA 5.120 5.120 4.650 0.470 RESID 73 (H): C 176.240 176.240 174.968 1.272 RESID 73 (H): CA 56.970 56.970 57.753 -0.783 RESID 73 (H): CB 31.940 31.940 31.918 0.022 RESID 73 (H): H 9.080 9.080 8.309 0.771 RESID 74 (S): N 110.900 110.900 111.323 -0.423 RESID 74 (S): HA 4.760 4.760 4.695 0.065 RESID 74 (S): C 172.620 172.620 172.344 0.276 RESID 74 (S): CA 57.880 57.880 57.515 0.365 RESID 74 (S): CB 66.790 66.790 65.545 1.245 RESID 74 (S): H 8.180 8.180 7.973 0.207 RESID 75 (I): N 123.780 123.780 116.307 7.473 RESID 75 (I): HA 4.680 4.680 4.915 -0.235 RESID 75 (I): C 174.010 174.010 174.436 -0.426 RESID 75 (I): CA 62.140 62.140 59.797 2.343 RESID 75 (I): CB 41.310 41.310 42.269 -0.959 RESID 75 (I): H 8.730 8.730 8.438 0.292 RESID 76 (D): N 127.280 127.280 126.109 1.171 RESID 76 (D): HA 5.080 5.080 5.055 0.025 RESID 76 (D): C 176.680 176.680 176.057 0.623 RESID 76 (D): CA 52.130 52.130 53.228 -1.098 RESID 76 (D): CB 41.550 41.550 41.370 0.180 RESID 76 (D): H 9.110 9.110 9.026 0.084 RESID 77 (K): N 122.400 122.400 122.787 -0.387 RESID 77 (K): HA 3.980 3.980 3.755 0.225 RESID 77 (K): C 175.980 175.980 177.521 -1.541 RESID 77 (K): CA 57.420 57.420 59.698 -2.278 RESID 77 (K): CB 32.780 32.780 32.475 0.305 RESID 77 (K): H 8.890 8.890 8.700 0.190 RESID 78 (V): N 119.300 119.300 117.277 2.023 RESID 78 (V): HA 3.660 3.660 3.570 0.090 RESID 78 (V): C 176.290 176.290 176.271 0.019 RESID 78 (V): CA 64.420 64.420 64.826 -0.406 RESID 78 (V): CB 32.100 32.100 31.813 0.287 RESID 78 (V): H 8.110 8.110 7.964 0.146 RESID 79 (N): N 114.400 114.400 114.787 -0.387 RESID 79 (N): HA 4.480 4.480 4.601 -0.121 RESID 79 (N): C 173.670 173.670 174.936 -1.266 RESID 79 (N): CA 52.540 52.540 52.967 -0.427 RESID 79 (N): CB 39.090 39.090 37.727 1.363 RESID 79 (N): H 7.700 7.700 7.893 -0.193 RESID 80 (H): N 115.530 115.530 113.603 1.927 RESID 80 (H): C 173.450 173.450 172.783 0.667 RESID 80 (H): CA 56.530 56.530 56.961 -0.431 RESID 80 (H): CB 27.200 27.200 26.281 0.919 RESID 80 (H): H 6.980 6.980 7.155 -0.175 RESID 81 (T): N 109.600 109.600 113.414 -3.814 RESID 81 (T): HA 5.730 5.730 5.103 0.627 RESID 81 (T): C 172.980 172.980 172.693 0.287 RESID 81 (T): CA 60.190 60.190 61.903 -1.713 RESID 81 (T): CB 71.740 71.740 71.950 -0.210 RESID 81 (T): H 7.990 7.990 7.634 0.356 RESID 82 (Y): N 125.000 125.000 129.643 -4.643 RESID 82 (Y): HA 5.700 5.700 5.128 0.572 RESID 82 (Y): C 173.600 173.600 173.488 0.112 RESID 82 (Y): CA 55.330 55.330 56.715 -1.385 RESID 82 (Y): CB 42.810 42.810 41.940 0.871 RESID 82 (Y): H 9.300 9.300 9.379 -0.079 RESID 83 (S): N 121.820 121.820 123.182 -1.362 RESID 83 (S): HA 5.670 5.670 4.950 0.720 RESID 83 (S): C 173.490 173.490 173.084 0.406 RESID 83 (S): CA 56.420 56.420 56.542 -0.122 RESID 83 (S): CB 65.520 65.520 65.454 0.066 RESID 83 (S): H 9.090 9.090 8.142 0.948 RESID 84 (Y): N 122.970 122.970 119.182 3.788 RESID 84 (Y): HA 5.230 5.230 5.296 -0.066 RESID 84 (Y): C 172.530 172.530 173.450 -0.920 RESID 84 (Y): CA 56.420 56.420 56.766 -0.346 RESID 84 (Y): CB 40.950 40.950 41.579 -0.629 RESID 84 (Y): H 8.790 8.790 9.052 -0.262 RESID 85 (S): N 114.200 114.200 113.321 0.879 RESID 85 (S): HA 5.700 5.700 5.342 0.358 RESID 85 (S): C 173.180 173.180 172.732 0.448 RESID 85 (S): CA 57.510 57.510 57.374 0.136 RESID 85 (S): CB 65.940 65.940 67.116 -1.176 RESID 85 (S): H 9.350 9.350 9.577 -0.227 RESID 86 (L): N 128.880 128.880 123.728 5.152 RESID 86 (L): HA 5.230 5.230 4.985 0.245 RESID 86 (L): C 176.230 176.230 176.869 -0.639 RESID 86 (L): CA 55.590 55.590 53.973 1.617 RESID 86 (L): CB 44.150 44.150 43.511 0.639 RESID 86 (L): H 9.900 9.900 9.157 0.743 RESID 87 (I): N 115.900 115.900 126.243 -10.343 RESID 87 (I): HA 4.930 4.930 3.942 0.988 RESID 87 (I): C 176.080 176.080 176.114 -0.034 RESID 87 (I): CA 61.270 61.270 64.531 -3.261 RESID 87 (I): CB 39.830 39.830 38.843 0.987 RESID 87 (I): H 8.180 8.180 9.012 -0.832 RESID 88 (E): N 121.920 121.920 115.986 5.934 RESID 88 (E): HA 4.510 4.510 4.491 0.019 RESID 88 (E): C 174.020 174.020 174.625 -0.605 RESID 88 (E): CA 57.040 57.040 55.095 1.945 RESID 88 (E): CB 34.970 34.970 33.376 1.594 RESID 88 (E): H 7.650 7.650 7.464 0.186 RESID 89 (G): N 111.650 111.650 107.173 4.477 RESID 89 (G): C 173.800 173.800 173.081 0.719 RESID 89 (G): CA 44.950 44.950 44.919 0.031 RESID 89 (G): H 8.830 8.830 8.234 0.596 RESID 90 (D): N 119.650 119.650 120.537 -0.887 RESID 90 (D): HA 4.360 4.360 4.325 0.035 RESID 90 (D): C 176.570 176.570 177.575 -1.005 RESID 90 (D): CA 57.040 57.040 56.312 0.728 RESID 90 (D): CB 41.280 41.280 40.767 0.513 RESID 90 (D): H 8.430 8.430 8.482 -0.052 RESID 91 (A): N 118.530 118.530 118.841 -0.311 RESID 91 (A): HA 4.240 4.240 4.117 0.123 RESID 91 (A): C 177.740 177.740 178.172 -0.432 RESID 91 (A): CA 53.210 53.210 53.832 -0.622 RESID 91 (A): CB 19.310 19.310 19.239 0.071 RESID 91 (A): H 7.810 7.810 7.869 -0.059 RESID 92 (L): N 117.330 117.330 116.943 0.387 RESID 92 (L): HA 4.460 4.460 4.230 0.230 RESID 92 (L): C 176.210 176.210 177.023 -0.813 RESID 92 (L): CA 54.020 54.020 55.186 -1.166 RESID 92 (L): CB 40.210 40.210 42.217 -2.007 RESID 92 (L): H 7.600 7.600 7.188 0.412 RESID 93 (S): N 115.780 115.780 113.698 2.082 RESID 93 (S): HA 4.620 4.620 3.997 0.623 RESID 93 (S): C 173.970 173.970 174.839 -0.869 RESID 93 (S): CA 57.730 57.730 60.185 -2.455 RESID 93 (S): CB 64.920 64.920 62.972 1.948 RESID 93 (S): H 7.910 7.910 7.603 0.307 RESID 94 (E): N 119.400 119.400 119.741 -0.341 RESID 94 (E): HA 4.160 4.160 4.222 -0.062 RESID 94 (E): C 176.570 176.570 175.924 0.646 RESID 94 (E): CA 58.700 58.700 57.001 1.699 RESID 94 (E): CB 29.210 29.210 29.665 -0.455 RESID 94 (E): H 8.850 8.850 8.688 0.162 RESID 95 (N): N 113.460 113.460 116.284 -2.824 RESID 95 (N): HA 4.800 4.800 4.839 -0.039 RESID 95 (N): C 174.070 174.070 174.898 -0.828 RESID 95 (N): CA 54.120 54.120 53.996 0.124 RESID 95 (N): CB 39.350 39.350 40.467 -1.117 RESID 95 (N): H 8.290 8.290 7.547 0.743 RESID 96 (I): N 120.610 120.610 121.170 -0.560 RESID 96 (I): HA 4.190 4.190 4.281 -0.091 RESID 96 (I): CA 60.930 60.930 60.996 -0.066 RESID 96 (I): CB 38.870 38.870 39.309 -0.439 RESID 96 (I): H 7.770 7.770 8.106 -0.336 RESID 97 (E): N 126.670 126.670 126.358 0.312 RESID 97 (E): HA 4.790 4.790 4.472 0.318 RESID 97 (E): CA 56.200 56.200 55.518 0.682 RESID 97 (E): CB 32.950 32.950 30.824 2.126 RESID 97 (E): H 8.460 8.460 9.042 -0.582 RESID 98 (K): HA 4.710 4.710 4.357 0.353 RESID 98 (K): C 173.650 173.650 176.430 -2.780 RESID 98 (K): CA 55.970 55.970 57.529 -1.559 RESID 98 (K): CB 34.800 34.800 33.046 1.754 RESID 99 (I): N 120.290 120.290 120.287 0.003 RESID 99 (I): HA 4.790 4.790 4.699 0.091 RESID 99 (I): C 174.690 174.690 174.849 -0.159 RESID 99 (I): CA 60.300 60.300 60.036 0.264 RESID 99 (I): CB 41.550 41.550 40.819 0.731 RESID 99 (I): H 7.720 7.720 8.463 -0.743 RESID 100 (D): N 126.970 126.970 126.930 0.040 RESID 100 (D): HA 5.100 5.100 4.954 0.146 RESID 100 (D): C 174.490 174.490 174.544 -0.054 RESID 100 (D): CA 52.630 52.630 53.167 -0.537 RESID 100 (D): CB 42.850 42.850 41.779 1.071 RESID 100 (D): H 9.220 9.220 9.000 0.220 RESID 101 (Y): N 120.640 120.640 122.670 -2.030 RESID 101 (Y): HA 5.280 5.280 4.994 0.286 RESID 101 (Y): C 175.740 175.740 175.094 0.646 RESID 101 (Y): CA 56.980 56.980 56.641 0.339 RESID 101 (Y): CB 41.640 41.640 41.639 0.001 RESID 101 (Y): H 9.140 9.140 9.106 0.034 RESID 102 (E): N 122.040 122.040 121.822 0.218 RESID 102 (E): HA 5.130 5.130 4.848 0.282 RESID 102 (E): C 175.360 175.360 175.592 -0.232 RESID 102 (E): CA 55.870 55.870 55.302 0.568 RESID 102 (E): CB 33.070 33.070 33.995 -0.924 RESID 102 (E): H 8.670 8.670 9.266 -0.596 RESID 103 (T): N 125.840 125.840 120.892 4.948 RESID 103 (T): HA 5.580 5.580 5.156 0.424 RESID 103 (T): C 172.780 172.780 173.039 -0.259 RESID 103 (T): CA 62.150 62.150 62.093 0.057 RESID 103 (T): CB 71.750 71.750 71.419 0.331 RESID 103 (T): H 9.550 9.550 9.114 0.436 RESID 104 (K): N 126.990 126.990 127.822 -0.832 RESID 104 (K): HA 5.240 5.240 4.872 0.368 RESID 104 (K): C 174.300 174.300 173.961 0.339 RESID 104 (K): CA 55.330 55.330 55.091 0.239 RESID 104 (K): CB 35.940 35.940 36.126 -0.186 RESID 104 (K): H 9.430 9.430 9.285 0.145 RESID 105 (L): N 124.700 124.700 127.465 -2.765 RESID 105 (L): HA 5.210 5.210 4.588 0.622 RESID 105 (L): C 175.780 175.780 175.952 -0.172 RESID 105 (L): CA 54.620 54.620 53.623 0.997 RESID 105 (L): CB 41.950 41.950 41.216 0.734 RESID 105 (L): H 8.410 8.410 8.204 0.206 RESID 106 (V): N 123.290 123.290 123.522 -0.232 RESID 106 (V): HA 4.430 4.430 4.315 0.115 RESID 106 (V): C 175.560 175.560 174.805 0.755 RESID 106 (V): CA 60.470 60.470 60.511 -0.041 RESID 106 (V): CB 35.020 35.020 36.126 -1.106 RESID 106 (V): H 9.180 9.180 9.218 -0.038 RESID 107 (S): N 121.800 121.800 119.538 2.262 RESID 107 (S): HA 4.660 4.660 4.647 0.013 RESID 107 (S): C 173.600 173.600 173.159 0.441 RESID 107 (S): CA 59.860 59.860 57.317 2.543 RESID 107 (S): CB 63.250 63.250 65.164 -1.914 RESID 107 (S): H 8.910 8.910 8.359 0.551 RESID 108 (A): N 129.210 129.210 125.231 3.979 RESID 108 (A): HA 4.630 4.630 4.915 -0.285 RESID 108 (A): CA 49.620 49.620 48.628 0.992 RESID 108 (A): CB 18.800 18.800 18.790 0.010 RESID 108 (A): H 8.310 8.310 8.387 -0.077 RESID 109 (P): HA 4.420 4.420 4.244 0.176 RESID 109 (P): CA 63.700 63.700 64.581 -0.881 RESID 109 (P): CB 32.200 32.200 31.512 0.688 RESID 110 (H): HA 4.770 4.770 4.450 0.320 RESID 110 (H): C 175.760 175.760 176.318 -0.558 RESID 110 (H): CA 55.390 55.390 56.555 -1.165 RESID 110 (H): CB 29.410 29.410 29.846 -0.436 RESID 111 (G): N 108.720 108.720 107.537 1.183 RESID 111 (G): C 174.390 174.390 173.908 0.482 RESID 111 (G): CA 45.130 45.130 45.153 -0.023 RESID 111 (G): H 7.730 7.730 7.757 -0.027 RESID 112 (G): N 107.670 107.670 108.735 -1.065 RESID 112 (G): C 174.150 174.150 172.952 1.198 RESID 112 (G): CA 44.420 44.420 44.073 0.347 RESID 112 (G): H 7.600 7.600 7.920 -0.320 RESID 113 (T): N 119.830 119.830 116.809 3.021 RESID 113 (T): HA 5.060 5.060 4.625 0.435 RESID 113 (T): C 173.250 173.250 173.476 -0.226 RESID 113 (T): CA 62.990 62.990 62.362 0.628 RESID 113 (T): CB 72.270 72.270 71.068 1.202 RESID 113 (T): H 9.070 9.070 8.040 1.030 RESID 114 (I): N 127.600 127.600 127.099 0.501 RESID 114 (I): HA 4.510 4.510 4.462 0.048 RESID 114 (I): C 174.370 174.370 174.468 -0.098 RESID 114 (I): CA 61.160 61.160 60.868 0.291 RESID 114 (I): CB 39.970 39.970 39.509 0.461 RESID 114 (I): H 9.490 9.490 9.121 0.369 RESID 115 (I): N 129.200 129.200 127.659 1.541 RESID 115 (I): HA 4.500 4.500 4.712 -0.212 RESID 115 (I): C 175.000 175.000 174.674 0.326 RESID 115 (I): CA 61.400 61.400 60.016 1.384 RESID 115 (I): CB 38.000 38.000 40.264 -2.264 RESID 115 (I): H 9.220 9.220 9.376 -0.156 RESID 116 (K): N 127.550 127.550 127.124 0.426 RESID 116 (K): HA 5.170 5.170 5.479 -0.309 RESID 116 (K): C 176.300 176.300 175.650 0.650 RESID 116 (K): CA 55.370 55.370 54.592 0.778 RESID 116 (K): CB 34.580 34.580 35.696 -1.116 RESID 116 (K): H 9.130 9.130 9.047 0.083 RESID 117 (T): N 120.940 120.940 122.441 -1.501 RESID 117 (T): HA 5.730 5.730 5.416 0.314 RESID 117 (T): C 174.620 174.620 173.896 0.724 RESID 117 (T): CA 60.990 60.990 61.733 -0.743 RESID 117 (T): CB 71.750 71.750 71.509 0.241 RESID 117 (T): H 9.020 9.020 9.069 -0.049 RESID 118 (T): N 125.750 125.750 123.584 2.166 RESID 118 (T): HA 5.170 5.170 5.357 -0.187 RESID 118 (T): C 173.760 173.760 173.869 -0.109 RESID 118 (T): CA 61.800 61.800 61.074 0.726 RESID 118 (T): CB 70.720 70.720 70.845 -0.125 RESID 118 (T): H 9.500 9.500 9.152 0.348 RESID 119 (S): N 122.250 122.250 120.016 2.234 RESID 119 (S): HA 5.270 5.270 4.969 0.301 RESID 119 (S): C 172.960 172.960 172.342 0.618 RESID 119 (S): CA 55.860 55.860 57.602 -1.742 RESID 119 (S): CB 66.720 66.720 66.192 0.528 RESID 119 (S): H 9.410 9.410 9.154 0.256 RESID 120 (K): N 124.120 124.120 124.946 -0.826 RESID 120 (K): HA 5.240 5.240 4.678 0.562 RESID 120 (K): C 174.780 174.780 173.774 1.006 RESID 120 (K): CA 54.830 54.830 55.112 -0.282 RESID 120 (K): CB 36.160 36.160 36.520 -0.360 RESID 120 (K): H 9.150 9.150 8.520 0.630 RESID 121 (Y): N 126.500 126.500 122.016 4.484 RESID 121 (Y): CA 58.000 58.000 55.194 2.805 RESID 121 (Y): CB 40.200 40.200 41.338 -1.138 RESID 121 (Y): H 9.800 9.800 8.150 1.650 RESID 122 (H): C 174.670 174.670 175.040 -0.370 RESID 123 (T): N 125.750 125.750 110.385 15.365 RESID 123 (T): HA 5.400 5.400 4.858 0.542 RESID 123 (T): C 174.460 174.460 174.627 -0.167 RESID 123 (T): CA 60.230 60.230 59.628 0.602 RESID 123 (T): CB 71.260 71.260 71.522 -0.262 RESID 123 (T): H 8.920 8.920 8.425 0.495 RESID 124 (K): N 121.170 121.170 121.611 -0.441 RESID 124 (K): HA 4.760 4.760 4.541 0.219 RESID 124 (K): C 176.450 176.450 177.654 -1.204 RESID 124 (K): CA 55.510 55.510 58.604 -3.094 RESID 124 (K): CB 33.900 33.900 32.957 0.943 RESID 124 (K): H 8.590 8.590 8.380 0.210 RESID 125 (G): N 110.070 110.070 105.306 4.764 RESID 125 (G): C 173.620 173.620 173.231 0.389 RESID 125 (G): CA 45.270 45.270 44.967 0.303 RESID 125 (G): H 8.390 8.390 8.081 0.309 RESID 126 (D): N 120.070 120.070 118.430 1.640 RESID 126 (D): HA 4.670 4.670 4.301 0.369 RESID 126 (D): C 175.580 175.580 176.248 -0.668 RESID 126 (D): CA 54.290 54.290 54.880 -0.590 RESID 126 (D): CB 40.360 40.360 38.907 1.453 RESID 126 (D): H 8.440 8.440 8.464 -0.024 RESID 127 (V): N 119.620 119.620 118.911 0.709 RESID 127 (V): HA 4.240 4.240 3.707 0.533 RESID 127 (V): C 174.610 174.610 175.521 -0.911 RESID 127 (V): CA 61.230 61.230 64.067 -2.837 RESID 127 (V): CB 34.250 34.250 32.571 1.679 RESID 127 (V): H 7.620 7.620 8.506 -0.886 RESID 128 (E): N 125.030 125.030 115.985 9.045 RESID 128 (E): HA 4.130 4.130 4.128 0.002 RESID 128 (E): C 175.680 175.680 174.704 0.976 RESID 128 (E): CA 55.540 55.540 57.154 -1.614 RESID 128 (E): CB 30.790 30.790 29.800 0.990 RESID 128 (E): H 8.330 8.330 8.000 0.330 RESID 129 (I): N 124.070 124.070 122.673 1.397 RESID 129 (I): HA 3.960 3.960 4.378 -0.418 RESID 129 (I): C 175.960 175.960 174.823 1.137 RESID 129 (I): CA 59.350 59.350 59.045 0.305 RESID 129 (I): CB 36.680 36.680 41.597 -4.917 RESID 129 (I): H 7.380 7.380 8.541 -1.161 RESID 130 (K): N 127.800 127.800 123.664 4.136 RESID 130 (K): HA 4.280 4.280 4.377 -0.097 RESID 130 (K): C 177.660 177.660 177.165 0.495 RESID 130 (K): CA 55.850 55.850 55.886 -0.036 RESID 130 (K): CB 32.810 32.810 32.444 0.366 RESID 130 (K): H 8.790 8.790 8.617 0.173 RESID 131 (E): N 125.060 125.060 126.090 -1.030 RESID 131 (E): HA 3.810 3.810 3.810 -0.000 RESID 131 (E): C 178.630 178.630 178.405 0.225 RESID 131 (E): CA 59.510 59.510 60.016 -0.506 RESID 131 (E): CB 29.300 29.300 29.359 -0.059 RESID 131 (E): H 8.880 8.880 9.096 -0.216 RESID 132 (E): N 117.220 117.220 117.807 -0.587 RESID 132 (E): HA 3.980 3.980 4.053 -0.073 RESID 132 (E): C 178.630 178.630 179.237 -0.607 RESID 132 (E): CA 59.610 59.610 59.018 0.592 RESID 132 (E): CB 28.980 28.980 28.675 0.305 RESID 132 (E): H 9.200 9.200 8.854 0.346 RESID 133 (H): N 119.810 119.810 119.080 0.730 RESID 133 (H): HA 4.470 4.470 4.272 0.198 RESID 133 (H): C 178.430 178.430 177.957 0.473 RESID 133 (H): CA 59.130 59.130 58.340 0.790 RESID 133 (H): CB 31.320 31.320 29.886 1.434 RESID 133 (H): H 7.500 7.500 7.873 -0.373 RESID 134 (V): N 120.370 120.370 120.012 0.358 RESID 134 (V): HA 3.650 3.650 3.534 0.116 RESID 134 (V): C 179.170 179.170 177.369 1.801 RESID 134 (V): CA 65.180 65.180 67.332 -2.152 RESID 134 (V): CB 31.710 31.710 31.482 0.228 RESID 134 (V): H 7.290 7.290 7.782 -0.492 RESID 135 (K): N 121.310 121.310 119.871 1.439 RESID 135 (K): HA 3.960 3.960 3.849 0.111 RESID 135 (K): C 178.310 178.310 178.390 -0.080 RESID 135 (K): CA 59.330 59.330 59.122 0.208 RESID 135 (K): CB 32.180 32.180 31.999 0.181 RESID 135 (K): H 8.310 8.310 8.311 -0.001 RESID 136 (A): N 121.150 121.150 120.152 0.998 RESID 136 (A): HA 4.230 4.230 4.148 0.082 RESID 136 (A): C 180.930 180.930 179.499 1.431 RESID 136 (A): CA 55.020 55.020 54.972 0.048 RESID 136 (A): CB 17.750 17.750 18.304 -0.554 RESID 136 (A): H 7.950 7.950 7.702 0.248 RESID 137 (G): N 105.640 105.640 107.134 -1.494 RESID 137 (G): C 177.000 177.000 176.000 1.000 RESID 137 (G): CA 47.160 47.160 47.044 0.117 RESID 137 (G): H 7.930 7.930 8.242 -0.312 RESID 138 (K): N 124.210 124.210 122.500 1.710 RESID 138 (K): HA 4.230 4.230 3.995 0.235 RESID 138 (K): C 178.860 178.860 178.695 0.165 RESID 138 (K): CA 59.790 59.790 59.818 -0.028 RESID 138 (K): CB 32.670 32.670 32.497 0.173 RESID 138 (K): H 7.960 7.960 8.066 -0.106 RESID 139 (E): N 119.720 119.720 118.764 0.956 RESID 139 (E): HA 4.140 4.140 3.737 0.403 RESID 139 (E): C 179.710 179.710 178.381 1.329 RESID 139 (E): CA 59.180 59.180 59.204 -0.024 RESID 139 (E): CB 29.300 29.300 29.313 -0.013 RESID 139 (E): H 8.370 8.370 7.714 0.656 RESID 140 (K): N 120.270 120.270 121.066 -0.796 RESID 140 (K): HA 4.110 4.110 4.067 0.043 RESID 140 (K): C 179.210 179.210 178.619 0.591 RESID 140 (K): CA 59.610 59.610 59.624 -0.014 RESID 140 (K): CB 32.380 32.380 32.543 -0.163 RESID 140 (K): H 8.140 8.140 8.307 -0.167 RESID 141 (A): N 121.910 121.910 120.904 1.006 RESID 141 (A): HA 4.040 4.040 4.077 -0.037 RESID 141 (A): C 179.530 179.530 179.579 -0.049 RESID 141 (A): CA 55.020 55.020 55.031 -0.010 RESID 141 (A): CB 18.380 18.380 18.307 0.073 RESID 141 (A): H 7.730 7.730 7.998 -0.268 RESID 142 (A): N 120.440 120.440 121.421 -0.981 RESID 142 (A): HA 3.880 3.880 4.018 -0.138 RESID 142 (A): C 180.080 180.080 179.267 0.813 RESID 142 (A): CA 54.900 54.900 54.934 -0.034 RESID 142 (A): CB 18.230 18.230 18.383 -0.153 RESID 142 (A): H 8.280 8.280 8.020 0.260 RESID 143 (H): N 118.280 118.280 118.256 0.024 RESID 143 (H): HA 4.350 4.350 4.144 0.206 RESID 143 (H): C 177.350 177.350 177.916 -0.566 RESID 143 (H): CA 59.430 59.430 58.861 0.569 RESID 143 (H): CB 30.750 30.750 29.762 0.988 RESID 143 (H): H 8.030 8.030 8.133 -0.103 RESID 144 (L): N 118.820 118.820 119.792 -0.972 RESID 144 (L): HA 3.910 3.910 3.797 0.113 RESID 144 (L): C 179.040 179.040 178.718 0.322 RESID 144 (L): CA 58.080 58.080 57.920 0.160 RESID 144 (L): CB 40.960 40.960 41.431 -0.471 RESID 144 (L): H 7.700 7.700 7.859 -0.159 RESID 145 (F): N 116.920 116.920 117.408 -0.488 RESID 145 (F): HA 4.000 4.000 4.040 -0.040 RESID 145 (F): C 177.900 177.900 177.932 -0.032 RESID 145 (F): CA 62.150 62.150 62.016 0.134 RESID 145 (F): CB 37.750 37.750 37.750 -0.000 RESID 145 (F): H 8.100 8.100 7.600 0.500 RESID 146 (K): N 119.710 119.710 120.552 -0.842 RESID 146 (K): HA 4.130 4.130 4.132 -0.002 RESID 146 (K): C 177.750 177.750 178.900 -1.150 RESID 146 (K): CA 58.900 58.900 58.810 0.090 RESID 146 (K): CB 32.280 32.280 32.047 0.233 RESID 146 (K): H 8.040 8.040 7.631 0.409 RESID 147 (L): N 118.970 118.970 120.093 -1.123 RESID 147 (L): HA 4.000 4.000 3.979 0.021 RESID 147 (L): C 180.460 180.460 179.215 1.245 RESID 147 (L): CA 57.470 57.470 57.840 -0.370 RESID 147 (L): CB 42.400 42.400 41.176 1.224 RESID 147 (L): H 7.960 7.960 7.694 0.266 RESID 148 (I): N 121.410 121.410 119.753 1.657 RESID 148 (I): HA 3.540 3.540 3.809 -0.269 RESID 148 (I): C 177.030 177.030 178.088 -1.058 RESID 148 (I): CA 65.400 65.400 66.301 -0.901 RESID 148 (I): CB 37.690 37.690 37.655 0.035 RESID 148 (I): H 8.200 8.200 8.259 -0.059 RESID 149 (E): N 120.450 120.450 119.857 0.593 RESID 149 (E): HA 3.680 3.680 3.999 -0.319 RESID 149 (E): C 178.540 178.540 179.160 -0.620 RESID 149 (E): CA 60.320 60.320 59.778 0.542 RESID 149 (E): CB 28.830 28.830 29.491 -0.660 RESID 149 (E): H 8.680 8.680 8.284 0.396 RESID 150 (G): N 104.450 104.450 106.214 -1.764 RESID 150 (G): C 175.670 175.670 176.323 -0.653 RESID 150 (G): CA 47.250 47.250 46.558 0.692 RESID 150 (G): H 8.180 8.180 7.577 0.603 RESID 151 (Y): N 122.120 122.120 122.269 -0.149 RESID 151 (Y): HA 4.380 4.380 4.292 0.088 RESID 151 (Y): C 179.360 179.360 178.013 1.347 RESID 151 (Y): CA 62.320 62.320 61.264 1.056 RESID 151 (Y): CB 36.390 36.390 38.343 -1.954 RESID 151 (Y): H 7.910 7.910 7.622 0.288 RESID 152 (L): N 120.020 120.020 119.533 0.487 RESID 152 (L): HA 4.030 4.030 4.176 -0.146 RESID 152 (L): C 180.320 180.320 178.868 1.452 RESID 152 (L): CA 57.760 57.760 58.041 -0.281 RESID 152 (L): CB 41.000 41.000 41.816 -0.816 RESID 152 (L): H 8.630 8.630 8.437 0.193 RESID 153 (K): N 119.730 119.730 118.413 1.317 RESID 153 (K): HA 3.970 3.970 4.027 -0.057 RESID 153 (K): C 178.150 178.150 177.918 0.232 RESID 153 (K): CA 59.400 59.400 58.573 0.827 RESID 153 (K): CB 32.350 32.350 32.269 0.081 RESID 153 (K): H 8.260 8.260 8.146 0.114 RESID 154 (D): N 117.020 117.020 115.944 1.076 RESID 154 (D): HA 4.000 4.000 4.635 -0.635 RESID 154 (D): C 175.660 175.660 176.485 -0.825 RESID 154 (D): CA 55.030 55.030 55.182 -0.152 RESID 154 (D): H 7.560 7.560 7.780 -0.220 RESID 155 (H): N 117.160 117.160 118.217 -1.057 RESID 155 (H): HA 4.900 4.900 4.412 0.488 RESID 155 (H): CA 54.150 54.150 55.505 -1.355 RESID 155 (H): CB 27.990 27.990 28.859 -0.869 RESID 155 (H): H 7.430 7.430 7.964 -0.534 N HA C CA CB H RESID 4 (Y): -7.084 0.015 -0.090 -0.061 1.271 0.140 RESID 5 (T): -2.569 0.742 0.195 -0.064 0.646 0.730 RESID 6 (Y): -1.150 0.411 1.048 0.461 -0.815 0.694 RESID 7 (E): -3.538 0.756 1.022 0.578 0.402 0.984 RESID 8 (N): -2.879 -0.009 ----- 0.783 1.425 -0.323 RESID 9 (E): -2.151 0.539 -0.278 -0.408 0.899 -0.434 RESID 10 (F): -1.711 0.232 1.309 -2.450 -1.867 -0.161 RESID 11 (T): -2.926 -0.082 0.148 1.329 0.202 1.190 RESID 12 (S): -1.256 ----- 0.770 -0.307 -0.329 0.188 RESID 13 (D): 5.426 0.085 -1.878 0.476 -0.800 0.846 RESID 14 (I): 6.865 0.438 ----- -3.908 -0.117 0.287 RESID 15 (P): ----- -0.046 -0.380 0.712 0.819 ----- RESID 16 (A): 0.516 -0.030 ----- -0.159 -0.019 0.320 RESID 17 (P): ----- -0.575 0.670 0.376 -0.420 ----- RESID 18 (K): -1.939 -0.099 ----- -0.063 0.178 -0.829 RESID 19 (L): -2.139 -0.408 0.187 0.612 0.244 -0.020 RESID 20 (F): -1.469 -0.265 0.539 0.642 0.216 0.533 RESID 21 (K): -1.481 -0.183 -2.103 0.438 0.429 -0.234 RESID 22 (A): -1.439 0.633 -3.314 1.346 1.959 -0.168 RESID 23 (F): -7.889 -0.014 -1.169 -2.041 -0.090 0.749 RESID 24 (V): 1.802 -0.299 0.591 0.954 -1.693 -0.141 RESID 25 (L): -4.821 -0.255 ----- 0.492 -1.091 -1.103 RESID 26 (D): 0.461 0.574 0.740 -1.109 2.069 0.534 RESID 27 (A): 0.228 -0.024 -0.137 1.254 0.767 -0.654 RESID 28 (D): -3.012 -0.226 -0.793 -1.632 -0.550 -0.166 RESID 29 (N): -1.346 0.093 -0.346 -0.935 0.917 -0.364 RESID 30 (L): -1.430 0.045 ----- 0.742 1.471 -0.220 RESID 31 (I): -3.526 0.034 ----- -0.691 -1.281 -0.121 RESID 32 (P): ----- 0.267 0.419 0.943 0.406 ----- RESID 33 (K): -5.537 0.051 -0.899 -0.204 0.717 -0.223 RESID 34 (I): -6.150 0.200 -0.712 -2.215 0.740 -0.039 RESID 35 (A): 4.471 0.196 ----- -0.227 0.318 1.444 RESID 36 (P): ----- 0.457 0.160 -0.516 -0.770 ----- RESID 37 (Q): -2.248 0.166 1.080 -0.718 -0.580 0.212 RESID 38 (A): 3.233 -0.051 0.572 0.375 0.441 0.134 RESID 39 (V): 2.766 -0.128 -1.805 1.728 -1.257 0.347 RESID 40 (K): -0.472 0.265 0.784 -0.856 0.493 0.295 RESID 41 (C): -3.916 0.166 -1.636 -2.204 -0.037 -0.179 RESID 42 (A): -3.219 0.544 -0.577 -0.396 2.313 0.117 RESID 43 (E): -2.690 -0.037 ----- -0.370 0.635 0.413 RESID 44 (I): ----- -0.487 -0.051 1.298 -0.621 ----- RESID 45 (L): 0.158 0.281 -0.043 -1.444 0.018 0.332 RESID 46 (E): 2.735 0.094 -1.104 -0.057 0.386 0.165 RESID 47 (G): 0.249 ----- -0.236 -1.073 ----- -0.083 RESID 48 (D): -5.554 0.430 1.348 -1.925 2.374 -0.465 RESID 49 (G): 7.610 ----- 1.040 0.071 ----- 0.221 RESID 50 (G): -0.266 ----- ----- 0.782 ----- 0.098 RESID 51 (P): ----- -0.271 -0.865 1.552 0.191 ----- RESID 52 (G): 0.637 ----- 0.177 -0.912 ----- 0.504 RESID 53 (T): 3.030 0.074 -0.647 0.796 -0.367 0.525 RESID 54 (I): -1.725 0.754 0.465 -0.750 -0.106 0.089 RESID 55 (K): 0.611 0.147 -1.408 -0.714 0.807 0.361 RESID 56 (K): -0.796 0.397 0.800 -0.825 0.053 0.261 RESID 57 (I): 4.873 0.277 0.094 0.412 -1.923 0.109 RESID 58 (T): 0.922 0.503 1.002 -0.261 -0.075 0.392 RESID 59 (F): -1.338 0.077 -1.808 -0.985 0.523 0.158 RESID 60 (G): -8.329 ----- -1.301 -0.114 ----- -0.280 RESID 61 (E): -3.014 0.021 ----- -0.784 1.206 -0.478 RESID 62 (G): 5.382 ----- ----- 1.010 ----- 0.326 RESID 66 (G): ----- ----- 4.550 0.069 ----- ----- RESID 67 (Y): -2.171 -0.081 2.262 -0.235 0.294 0.184 RESID 68 (V): -10.025 0.446 0.384 -0.818 0.917 0.278 RESID 69 (K): -5.223 0.583 0.626 0.908 0.869 -0.507 RESID 70 (H): 0.803 0.818 0.631 -3.846 2.807 0.517 RESID 71 (K): -1.227 -0.069 0.505 -0.042 -0.334 0.042 RESID 72 (I): 1.957 -0.395 -0.363 1.689 -1.416 0.458 RESID 73 (H): 0.995 0.470 1.272 -0.783 0.022 0.771 RESID 74 (S): -0.423 0.065 0.276 0.365 1.245 0.207 RESID 75 (I): 7.473 -0.235 -0.426 2.343 -0.959 0.292 RESID 76 (D): 1.171 0.025 0.623 -1.098 0.180 0.084 RESID 77 (K): -0.387 0.225 -1.541 -2.278 0.305 0.190 RESID 78 (V): 2.023 0.090 0.019 -0.406 0.287 0.146 RESID 79 (N): -0.387 -0.121 -1.266 -0.427 1.363 -0.193 RESID 80 (H): 1.927 ----- 0.667 -0.431 0.919 -0.175 RESID 81 (T): -3.814 0.627 0.287 -1.713 -0.210 0.356 RESID 82 (Y): -4.643 0.572 0.112 -1.385 0.871 -0.079 RESID 83 (S): -1.362 0.720 0.406 -0.122 0.066 0.948 RESID 84 (Y): 3.788 -0.066 -0.920 -0.346 -0.629 -0.262 RESID 85 (S): 0.879 0.358 0.448 0.136 -1.176 -0.227 RESID 86 (L): 5.152 0.245 -0.639 1.617 0.639 0.743 RESID 87 (I): -10.343 0.988 -0.034 -3.261 0.987 -0.832 RESID 88 (E): 5.934 0.019 -0.605 1.945 1.594 0.186 RESID 89 (G): 4.477 ----- 0.719 0.031 ----- 0.596 RESID 90 (D): -0.887 0.035 -1.005 0.728 0.513 -0.052 RESID 91 (A): -0.311 0.123 -0.432 -0.622 0.071 -0.059 RESID 92 (L): 0.387 0.230 -0.813 -1.166 -2.007 0.412 RESID 93 (S): 2.082 0.623 -0.869 -2.455 1.948 0.307 RESID 94 (E): -0.341 -0.062 0.646 1.699 -0.455 0.162 RESID 95 (N): -2.824 -0.039 -0.828 0.124 -1.117 0.743 RESID 96 (I): -0.560 -0.091 ----- -0.066 -0.439 -0.336 RESID 97 (E): 0.312 0.318 ----- 0.682 2.126 -0.582 RESID 98 (K): ----- 0.353 -2.780 -1.559 1.754 ----- RESID 99 (I): 0.003 0.091 -0.159 0.264 0.731 -0.743 RESID 100 (D): 0.040 0.146 -0.054 -0.537 1.071 0.220 RESID 101 (Y): -2.030 0.286 0.646 0.339 0.001 0.034 RESID 102 (E): 0.218 0.282 -0.232 0.568 -0.924 -0.596 RESID 103 (T): 4.948 0.424 -0.259 0.057 0.331 0.436 RESID 104 (K): -0.832 0.368 0.339 0.239 -0.186 0.145 RESID 105 (L): -2.765 0.622 -0.172 0.997 0.734 0.206 RESID 106 (V): -0.232 0.115 0.755 -0.041 -1.106 -0.038 RESID 107 (S): 2.262 0.013 0.441 2.543 -1.914 0.551 RESID 108 (A): 3.979 -0.285 ----- 0.992 0.010 -0.077 RESID 109 (P): ----- 0.176 ----- -0.881 0.688 ----- RESID 110 (H): ----- 0.320 -0.558 -1.165 -0.436 ----- RESID 111 (G): 1.183 ----- 0.482 -0.023 ----- -0.027 RESID 112 (G): -1.065 ----- 1.198 0.347 ----- -0.320 RESID 113 (T): 3.021 0.435 -0.226 0.628 1.202 1.030 RESID 114 (I): 0.501 0.048 -0.098 0.291 0.461 0.369 RESID 115 (I): 1.541 -0.212 0.326 1.384 -2.264 -0.156 RESID 116 (K): 0.426 -0.309 0.650 0.778 -1.116 0.083 RESID 117 (T): -1.501 0.314 0.724 -0.743 0.241 -0.049 RESID 118 (T): 2.166 -0.187 -0.109 0.726 -0.125 0.348 RESID 119 (S): 2.234 0.301 0.618 -1.742 0.528 0.256 RESID 120 (K): -0.826 0.562 1.006 -0.282 -0.360 0.630 RESID 121 (Y): 4.484 ----- ----- 2.805 -1.138 1.650 RESID 122 (H): ----- ----- -0.370 ----- ----- ----- RESID 123 (T): 15.365 0.542 -0.167 0.602 -0.262 0.495 RESID 124 (K): -0.441 0.219 -1.204 -3.094 0.943 0.210 RESID 125 (G): 4.764 ----- 0.389 0.303 ----- 0.309 RESID 126 (D): 1.640 0.369 -0.668 -0.590 1.453 -0.024 RESID 127 (V): 0.709 0.533 -0.911 -2.837 1.679 -0.886 RESID 128 (E): 9.045 0.002 0.976 -1.614 0.990 0.330 RESID 129 (I): 1.397 -0.418 1.137 0.305 -4.917 -1.161 RESID 130 (K): 4.136 -0.097 0.495 -0.036 0.366 0.173 RESID 131 (E): -1.030 -0.000 0.225 -0.506 -0.059 -0.216 RESID 132 (E): -0.587 -0.073 -0.607 0.592 0.305 0.346 RESID 133 (H): 0.730 0.198 0.473 0.790 1.434 -0.373 RESID 134 (V): 0.358 0.116 1.801 -2.152 0.228 -0.492 RESID 135 (K): 1.439 0.111 -0.080 0.208 0.181 -0.001 RESID 136 (A): 0.998 0.082 1.431 0.048 -0.554 0.248 RESID 137 (G): -1.494 ----- 1.000 0.117 ----- -0.312 RESID 138 (K): 1.710 0.235 0.165 -0.028 0.173 -0.106 RESID 139 (E): 0.956 0.403 1.329 -0.024 -0.013 0.656 RESID 140 (K): -0.796 0.043 0.591 -0.014 -0.163 -0.167 RESID 141 (A): 1.006 -0.037 -0.049 -0.010 0.073 -0.268 RESID 142 (A): -0.981 -0.138 0.813 -0.034 -0.153 0.260 RESID 143 (H): 0.024 0.206 -0.566 0.569 0.988 -0.103 RESID 144 (L): -0.972 0.113 0.322 0.160 -0.471 -0.159 RESID 145 (F): -0.488 -0.040 -0.032 0.134 -0.000 0.500 RESID 146 (K): -0.842 -0.002 -1.150 0.090 0.233 0.409 RESID 147 (L): -1.123 0.021 1.245 -0.370 1.224 0.266 RESID 148 (I): 1.657 -0.269 -1.058 -0.901 0.035 -0.059 RESID 149 (E): 0.593 -0.319 -0.620 0.542 -0.660 0.396 RESID 150 (G): -1.764 ----- -0.653 0.692 ----- 0.603 RESID 151 (Y): -0.149 0.088 1.347 1.056 -1.954 0.288 RESID 152 (L): 0.487 -0.146 1.452 -0.281 -0.816 0.193 RESID 153 (K): 1.317 -0.057 0.232 0.827 0.081 0.114 RESID 154 (D): 1.076 -0.635 -0.825 -0.152 ----- -0.220 RESID 155 (H): -1.057 0.488 ----- -1.355 -0.869 -0.534 DATA CS_STAT_INFO N RMS: 3.448 ppm Count: 139 Average Difference: 0.010 +/- 3.460 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 159 Average Difference: -0.140 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 131 Average Difference: -0.040 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 149 Average Difference: 0.148 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 135 Average Difference: -0.140 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 139 Average Difference: -0.111 +/- 0.458 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 121.286 -1.376 RESID 3 (V): HA 4.920 4.920 4.276 0.644 RESID 3 (V): CA 61.020 61.020 61.704 -0.684 RESID 3 (V): CB 34.130 34.130 32.980 1.150 RESID 3 (V): H 7.630 7.630 7.529 0.101 RESID 4 (Y): N 119.930 119.930 124.588 -4.658 RESID 4 (Y): HA 4.670 4.670 4.803 -0.133 RESID 4 (Y): C 174.670 174.670 175.585 -0.915 RESID 4 (Y): CA 57.470 57.470 56.902 0.568 RESID 4 (Y): CB 41.270 41.270 40.520 0.750 RESID 4 (Y): H 8.660 8.660 8.546 0.114 RESID 5 (T): N 119.930 119.930 120.006 -0.076 RESID 5 (T): HA 5.290 5.290 4.964 0.326 RESID 5 (T): C 173.180 173.180 173.499 -0.319 RESID 5 (T): CA 61.780 61.780 61.840 -0.061 RESID 5 (T): CB 70.360 70.360 69.897 0.463 RESID 5 (T): H 8.230 8.230 8.577 -0.347 RESID 6 (Y): N 125.060 125.060 127.253 -2.193 RESID 6 (Y): HA 5.290 5.290 4.780 0.510 RESID 6 (Y): C 174.380 174.380 173.383 0.997 RESID 6 (Y): CA 57.110 57.110 56.914 0.196 RESID 6 (Y): CB 41.850 41.850 41.930 -0.080 RESID 6 (Y): H 9.210 9.210 8.554 0.656 RESID 7 (E): N 122.360 122.360 127.769 -5.409 RESID 7 (E): HA 5.360 5.360 5.016 0.344 RESID 7 (E): C 175.390 175.390 174.476 0.914 RESID 7 (E): CA 54.980 54.980 54.298 0.682 RESID 7 (E): CB 33.050 33.050 32.517 0.533 RESID 7 (E): H 8.830 8.830 8.038 0.792 RESID 8 (N): N 119.960 119.960 123.829 -3.869 RESID 8 (N): HA 5.100 5.100 4.990 0.110 RESID 8 (N): CA 52.620 52.620 51.843 0.777 RESID 8 (N): CB 43.210 43.210 41.874 1.335 RESID 8 (N): H 8.800 8.800 9.023 -0.223 RESID 9 (E): N 121.420 121.420 123.785 -2.365 RESID 9 (E): HA 5.600 5.600 4.772 0.828 RESID 9 (E): C 174.590 174.590 174.933 -0.343 RESID 9 (E): CA 54.770 54.770 55.195 -0.425 RESID 9 (E): CB 33.750 33.750 32.332 1.418 RESID 9 (E): H 8.330 8.330 8.662 -0.332 RESID 10 (F): N 121.240 121.240 123.066 -1.826 RESID 10 (F): HA 5.020 5.020 4.823 0.197 RESID 10 (F): C 173.880 173.880 172.947 0.933 RESID 10 (F): CA 55.550 55.550 57.818 -2.268 RESID 10 (F): CB 41.470 41.470 43.347 -1.877 RESID 10 (F): H 8.760 8.760 8.553 0.207 RESID 11 (T): N 113.110 113.110 117.131 -4.021 RESID 11 (T): HA 5.170 5.170 5.219 -0.049 RESID 11 (T): C 173.530 173.530 172.956 0.574 RESID 11 (T): CA 60.940 60.940 59.451 1.489 RESID 11 (T): CB 71.260 71.260 70.698 0.562 RESID 11 (T): H 8.470 8.470 7.275 1.195 RESID 12 (S): N 115.490 115.490 117.515 -2.025 RESID 12 (S): C 173.530 173.530 172.562 0.968 RESID 12 (S): CA 56.460 56.460 56.877 -0.417 RESID 12 (S): CB 66.320 66.320 66.400 -0.080 RESID 12 (S): H 8.870 8.870 9.008 -0.138 RESID 13 (D): N 126.650 126.650 121.415 5.235 RESID 13 (D): HA 4.740 4.740 4.723 0.017 RESID 13 (D): C 174.520 174.520 176.611 -2.091 RESID 13 (D): CA 55.030 55.030 53.996 1.034 RESID 13 (D): CB 41.000 41.000 41.785 -0.785 RESID 13 (D): H 9.060 9.060 8.392 0.668 RESID 14 (I): N 123.580 123.580 115.133 8.447 RESID 14 (I): HA 4.350 4.350 3.985 0.365 RESID 14 (I): CA 57.390 57.390 61.486 -4.096 RESID 14 (I): CB 37.340 37.340 37.346 -0.006 RESID 14 (I): H 8.470 8.470 8.232 0.238 RESID 15 (P): HA 4.440 4.440 4.625 -0.185 RESID 15 (P): C 177.130 177.130 177.772 -0.642 RESID 15 (P): CA 63.070 63.070 62.635 0.435 RESID 15 (P): CB 33.450 33.450 32.515 0.935 RESID 16 (A): N 126.780 126.780 126.365 0.415 RESID 16 (A): HA 4.000 4.000 4.021 -0.021 RESID 16 (A): CA 57.100 57.100 56.973 0.127 RESID 16 (A): CB 16.300 16.300 16.101 0.199 RESID 16 (A): H 8.570 8.570 8.481 0.089 RESID 17 (P): HA 3.900 3.900 4.446 -0.546 RESID 17 (P): C 179.610 179.610 179.080 0.530 RESID 17 (P): CA 66.010 66.010 65.508 0.502 RESID 17 (P): CB 30.900 30.900 31.422 -0.522 RESID 18 (K): N 116.630 116.630 118.388 -1.758 RESID 18 (K): HA 4.140 4.140 4.201 -0.061 RESID 18 (K): CA 59.270 59.270 59.614 -0.344 RESID 18 (K): CB 32.320 32.320 31.948 0.371 RESID 18 (K): H 6.710 6.710 7.566 -0.856 RESID 19 (L): N 118.930 118.930 120.564 -1.634 RESID 19 (L): HA 3.840 3.840 4.198 -0.358 RESID 19 (L): C 178.380 178.380 178.112 0.268 RESID 19 (L): CA 57.430 57.430 57.478 -0.048 RESID 19 (L): CB 42.090 42.090 42.206 -0.117 RESID 19 (L): H 7.950 7.950 8.056 -0.106 RESID 20 (F): N 118.660 118.660 120.287 -1.627 RESID 20 (F): HA 3.850 3.850 4.210 -0.360 RESID 20 (F): C 177.680 177.680 177.097 0.583 RESID 20 (F): CA 62.880 62.880 61.706 1.174 RESID 20 (F): CB 39.420 39.420 39.404 0.016 RESID 20 (F): H 9.040 9.040 8.419 0.621 RESID 21 (K): N 118.430 118.430 120.017 -1.587 RESID 21 (K): HA 3.770 3.770 3.988 -0.218 RESID 21 (K): C 176.400 176.400 178.425 -2.025 RESID 21 (K): CA 60.160 60.160 59.841 0.319 RESID 21 (K): CB 33.000 33.000 32.542 0.458 RESID 21 (K): H 7.630 7.630 8.296 -0.666 RESID 22 (A): N 118.710 118.710 120.038 -1.328 RESID 22 (A): HA 4.770 4.770 4.392 0.378 RESID 22 (A): C 175.450 175.450 178.687 -3.237 RESID 22 (A): CA 55.540 55.540 54.129 1.411 RESID 22 (A): CB 20.200 20.200 18.707 1.493 RESID 22 (A): H 7.390 7.390 7.440 -0.050 RESID 23 (F): N 109.720 109.720 116.737 -7.017 RESID 23 (F): HA 4.240 4.240 4.225 0.015 RESID 23 (F): C 174.130 174.130 175.202 -1.072 RESID 23 (F): CA 58.320 58.320 60.182 -1.862 RESID 23 (F): CB 40.440 40.440 40.104 0.336 RESID 23 (F): H 8.400 8.400 7.746 0.654 RESID 24 (V): N 113.250 113.250 117.729 -4.479 RESID 24 (V): HA 3.320 3.320 3.316 0.004 RESID 24 (V): C 177.660 177.660 177.600 0.060 RESID 24 (V): CA 63.500 63.500 63.194 0.306 RESID 24 (V): CB 30.880 30.880 32.029 -1.149 RESID 24 (V): H 7.220 7.220 7.421 -0.201 RESID 25 (L): N 116.250 116.250 121.196 -4.946 RESID 25 (L): HA 3.890 3.890 3.933 -0.043 RESID 25 (L): CA 57.910 57.910 57.962 -0.052 RESID 25 (L): CB 41.000 41.000 41.503 -0.503 RESID 25 (L): H 7.180 7.180 7.617 -0.437 RESID 26 (D): N 117.160 117.160 115.776 1.384 RESID 26 (D): HA 5.300 5.300 4.640 0.660 RESID 26 (D): C 177.300 177.300 176.209 1.091 RESID 26 (D): CA 53.170 53.170 53.868 -0.698 RESID 26 (D): CB 42.920 42.920 39.682 3.238 RESID 26 (D): H 8.070 8.070 7.680 0.390 RESID 27 (A): N 123.040 123.040 122.202 0.838 RESID 27 (A): HA 3.760 3.760 3.777 -0.017 RESID 27 (A): C 178.900 178.900 178.436 0.464 RESID 27 (A): CA 56.040 56.040 54.394 1.646 RESID 27 (A): CB 19.430 19.430 18.469 0.961 RESID 27 (A): H 6.360 6.360 7.448 -1.088 RESID 28 (D): N 115.060 115.060 118.163 -3.103 RESID 28 (D): HA 3.980 3.980 4.361 -0.381 RESID 28 (D): C 175.850 175.850 176.721 -0.871 RESID 28 (D): CA 55.540 55.540 56.583 -1.043 RESID 28 (D): CB 39.640 39.640 40.555 -0.915 RESID 28 (D): H 8.290 8.290 8.072 0.218 RESID 29 (N): N 113.110 113.110 116.219 -3.109 RESID 29 (N): HA 4.730 4.730 4.692 0.037 RESID 29 (N): C 176.430 176.430 176.813 -0.383 RESID 29 (N): CA 53.610 53.610 54.614 -1.004 RESID 29 (N): CB 40.260 40.260 39.265 0.995 RESID 29 (N): H 7.360 7.360 7.781 -0.421 RESID 30 (L): N 120.630 120.630 121.845 -1.215 RESID 30 (L): HA 4.020 4.020 3.989 0.031 RESID 30 (L): CA 57.800 57.800 57.758 0.042 RESID 30 (L): CB 42.780 42.780 41.601 1.179 RESID 30 (L): H 8.320 8.320 8.585 -0.265 RESID 31 (I): N 116.170 116.170 119.918 -3.748 RESID 31 (I): HA 3.650 3.650 3.769 -0.119 RESID 31 (I): CA 66.800 66.800 65.838 0.963 RESID 31 (I): CB 33.910 33.910 34.976 -1.066 RESID 31 (I): H 8.140 8.140 7.313 0.827 RESID 32 (P): HA 4.520 4.520 4.315 0.205 RESID 32 (P): C 177.680 177.680 177.797 -0.117 RESID 32 (P): CA 65.520 65.520 64.398 1.122 RESID 32 (P): CB 31.520 31.520 31.243 0.277 RESID 33 (K): N 112.410 112.410 118.690 -6.280 RESID 33 (K): HA 4.150 4.150 4.085 0.065 RESID 33 (K): C 178.220 178.220 178.755 -0.535 RESID 33 (K): CA 58.290 58.290 58.134 0.156 RESID 33 (K): CB 32.910 32.910 32.106 0.804 RESID 33 (K): H 6.880 6.880 7.578 -0.698 RESID 34 (I): N 112.260 112.260 116.995 -4.735 RESID 34 (I): HA 4.320 4.320 4.008 0.312 RESID 34 (I): C 175.920 175.920 176.469 -0.549 RESID 34 (I): CA 61.820 61.820 64.081 -2.261 RESID 34 (I): CB 39.350 39.350 38.739 0.611 RESID 34 (I): H 7.560 7.560 7.566 -0.006 RESID 35 (A): N 124.420 124.420 120.928 3.492 RESID 35 (A): HA 4.970 4.970 4.819 0.151 RESID 35 (A): CA 50.360 50.360 49.915 0.445 RESID 35 (A): CB 19.260 19.260 19.351 -0.091 RESID 35 (A): H 8.820 8.820 7.326 1.494 RESID 36 (P): HA 4.730 4.730 4.355 0.375 RESID 36 (P): C 177.890 177.890 177.508 0.382 RESID 36 (P): CA 64.240 64.240 64.660 -0.420 RESID 36 (P): CB 31.680 31.680 32.361 -0.681 RESID 37 (Q): N 115.580 115.580 116.543 -0.963 RESID 37 (Q): HA 4.250 4.250 4.154 0.096 RESID 37 (Q): C 177.740 177.740 177.162 0.578 RESID 37 (Q): CA 57.310 57.310 57.749 -0.439 RESID 37 (Q): CB 27.520 27.520 28.032 -0.512 RESID 37 (Q): H 8.660 8.660 8.534 0.126 RESID 38 (A): N 123.250 123.250 120.415 2.835 RESID 38 (A): HA 4.390 4.390 4.377 0.013 RESID 38 (A): C 177.850 177.850 177.046 0.804 RESID 38 (A): CA 53.500 53.500 53.551 -0.051 RESID 38 (A): CB 19.830 19.830 19.376 0.454 RESID 38 (A): H 8.030 8.030 7.443 0.587 RESID 39 (V): N 117.330 117.330 114.440 2.890 RESID 39 (V): HA 4.130 4.130 4.333 -0.203 RESID 39 (V): C 172.750 172.750 175.170 -2.420 RESID 39 (V): CA 62.450 62.450 60.710 1.740 RESID 39 (V): CB 32.630 32.630 33.788 -1.158 RESID 39 (V): H 7.660 7.660 7.287 0.373 RESID 40 (K): N 125.270 125.270 126.806 -1.536 RESID 40 (K): HA 4.460 4.460 4.241 0.219 RESID 40 (K): C 177.240 177.240 176.595 0.645 RESID 40 (K): CA 57.450 57.450 58.391 -0.940 RESID 40 (K): CB 34.000 34.000 33.513 0.487 RESID 40 (K): H 8.910 8.910 9.214 -0.304 RESID 41 (C): N 112.210 112.210 115.250 -3.040 RESID 41 (C): HA 4.560 4.560 4.484 0.076 RESID 41 (C): C 170.900 170.900 172.435 -1.535 RESID 41 (C): CA 57.020 57.020 58.920 -1.900 RESID 41 (C): CB 29.800 29.800 30.168 -0.368 RESID 41 (C): H 7.680 7.680 7.675 0.005 RESID 42 (A): N 125.620 125.620 127.295 -1.675 RESID 42 (A): HA 5.220 5.220 5.027 0.193 RESID 42 (A): C 175.690 175.690 176.144 -0.454 RESID 42 (A): CA 50.980 50.980 50.762 0.218 RESID 42 (A): CB 22.000 22.000 20.326 1.674 RESID 42 (A): H 8.700 8.700 8.585 0.115 RESID 43 (E): N 120.730 120.730 122.960 -2.230 RESID 43 (E): HA 4.660 4.660 4.751 -0.091 RESID 43 (E): CA 54.370 54.370 54.671 -0.301 RESID 43 (E): CB 34.120 34.120 33.802 0.318 RESID 43 (E): H 8.810 8.810 8.431 0.379 RESID 44 (I): HA 4.040 4.040 4.456 -0.416 RESID 44 (I): C 176.190 176.190 176.052 0.138 RESID 44 (I): CA 61.990 61.990 60.856 1.134 RESID 44 (I): CB 37.780 37.780 38.451 -0.671 RESID 45 (L): N 129.030 129.030 128.248 0.782 RESID 45 (L): HA 4.450 4.450 4.232 0.218 RESID 45 (L): C 177.270 177.270 177.370 -0.100 RESID 45 (L): CA 56.010 56.010 57.259 -1.249 RESID 45 (L): CB 42.480 42.480 42.591 -0.111 RESID 45 (L): H 9.090 9.090 9.134 -0.044 RESID 46 (E): N 116.640 116.640 113.869 2.771 RESID 46 (E): HA 4.610 4.610 4.497 0.113 RESID 46 (E): C 174.840 174.840 175.981 -1.141 RESID 46 (E): CA 55.610 55.610 55.630 -0.020 RESID 46 (E): CB 33.570 33.570 33.192 0.378 RESID 46 (E): H 7.700 7.700 7.541 0.159 RESID 47 (G): N 110.230 110.230 110.014 0.216 RESID 47 (G): C 173.630 173.630 173.880 -0.250 RESID 47 (G): CA 44.680 44.680 45.853 -1.173 RESID 47 (G): H 8.620 8.620 8.790 -0.170 RESID 48 (D): N 115.220 115.220 120.811 -5.591 RESID 48 (D): HA 4.770 4.770 4.347 0.423 RESID 48 (D): C 177.340 177.340 175.900 1.440 RESID 48 (D): CA 52.920 52.920 54.865 -1.945 RESID 48 (D): CB 41.680 41.680 39.303 2.377 RESID 48 (D): H 7.960 7.960 8.440 -0.480 RESID 49 (G): N 110.900 110.900 101.557 9.343 RESID 49 (G): C 174.750 174.750 174.323 0.427 RESID 49 (G): CA 45.310 45.310 45.169 0.141 RESID 49 (G): H 8.750 8.750 8.444 0.306 RESID 50 (G): N 107.020 107.020 108.451 -1.431 RESID 50 (G): CA 43.600 43.600 42.712 0.888 RESID 50 (G): H 8.300 8.300 8.252 0.048 RESID 51 (P): HA 3.960 3.960 4.177 -0.217 RESID 51 (P): C 176.780 176.780 176.926 -0.146 RESID 51 (P): CA 65.000 65.000 63.492 1.508 RESID 51 (P): CB 31.870 31.870 31.670 0.200 RESID 52 (G): N 114.320 114.320 114.522 -0.202 RESID 52 (G): C 174.170 174.170 174.384 -0.214 RESID 52 (G): CA 44.680 44.680 45.477 -0.797 RESID 52 (G): H 9.240 9.240 8.902 0.338 RESID 53 (T): N 118.900 118.900 115.916 2.984 RESID 53 (T): HA 4.660 4.660 4.492 0.168 RESID 53 (T): C 173.510 173.510 173.800 -0.290 RESID 53 (T): CA 64.580 64.580 64.231 0.349 RESID 53 (T): CB 70.070 70.070 70.193 -0.123 RESID 53 (T): H 7.910 7.910 7.411 0.499 RESID 54 (I): N 124.830 124.830 126.091 -1.261 RESID 54 (I): HA 5.310 5.310 5.049 0.261 RESID 54 (I): C 175.260 175.260 174.940 0.320 RESID 54 (I): CA 59.870 59.870 60.082 -0.212 RESID 54 (I): CB 39.450 39.450 40.023 -0.573 RESID 54 (I): H 8.550 8.550 8.659 -0.109 RESID 55 (K): N 126.970 126.970 126.373 0.597 RESID 55 (K): HA 5.300 5.300 5.304 -0.004 RESID 55 (K): C 173.950 173.950 175.081 -1.131 RESID 55 (K): CA 53.830 53.830 54.541 -0.711 RESID 55 (K): CB 36.730 36.730 36.407 0.323 RESID 55 (K): H 9.400 9.400 9.114 0.286 RESID 56 (K): N 124.220 124.220 125.097 -0.877 RESID 56 (K): HA 5.280 5.280 5.029 0.251 RESID 56 (K): C 175.230 175.230 174.756 0.474 RESID 56 (K): CA 54.790 54.790 55.470 -0.680 RESID 56 (K): CB 36.060 36.060 35.708 0.352 RESID 56 (K): H 9.360 9.360 9.040 0.320 RESID 57 (I): N 132.380 132.380 128.358 4.022 RESID 57 (I): HA 4.640 4.640 4.827 -0.186 RESID 57 (I): C 174.840 174.840 175.193 -0.353 RESID 57 (I): CA 60.480 60.480 60.276 0.204 RESID 57 (I): CB 39.270 39.270 41.157 -1.887 RESID 57 (I): H 9.240 9.240 9.177 0.063 RESID 58 (T): N 122.310 122.310 123.432 -1.122 RESID 58 (T): HA 5.180 5.180 5.230 -0.050 RESID 58 (T): C 174.260 174.260 173.761 0.499 RESID 58 (T): CA 61.720 61.720 61.689 0.031 RESID 58 (T): CB 70.640 70.640 69.821 0.819 RESID 58 (T): H 8.720 8.720 8.322 0.398 RESID 59 (F): N 124.570 124.570 124.524 0.046 RESID 59 (F): HA 5.020 5.020 5.258 -0.238 RESID 59 (F): C 174.510 174.510 173.670 0.840 RESID 59 (F): CA 56.450 56.450 55.278 1.173 RESID 59 (F): CB 41.010 41.010 41.507 -0.497 RESID 59 (F): H 8.570 8.570 8.969 -0.399 RESID 60 (G): N 104.600 104.600 110.346 -5.746 RESID 60 (G): C 173.500 173.500 174.132 -0.632 RESID 60 (G): CA 44.830 44.830 44.633 0.197 RESID 60 (G): H 7.800 7.800 8.595 -0.795 RESID 61 (E): N 119.400 119.400 120.281 -0.881 RESID 61 (E): HA 4.110 4.110 4.174 -0.064 RESID 61 (E): CA 56.800 56.800 57.991 -1.191 RESID 61 (E): CB 30.940 30.940 30.037 0.903 RESID 61 (E): H 8.290 8.290 8.826 -0.536 RESID 62 (G): N 110.940 110.940 106.897 4.043 RESID 62 (G): CA 46.200 46.200 44.033 2.167 RESID 62 (G): H 8.870 8.870 7.981 0.889 RESID 66 (G): C 176.930 176.930 170.852 6.078 RESID 66 (G): CA 45.080 45.080 43.142 1.938 RESID 67 (Y): N 115.490 115.490 115.364 0.126 RESID 67 (Y): HA 5.580 5.580 5.670 -0.090 RESID 67 (Y): C 175.470 175.470 173.878 1.592 RESID 67 (Y): CA 55.920 55.920 56.518 -0.598 RESID 67 (Y): CB 41.720 41.720 41.736 -0.015 RESID 67 (Y): H 8.110 8.110 8.161 -0.051 RESID 68 (V): N 111.980 111.980 115.658 -3.678 RESID 68 (V): HA 5.020 5.020 4.628 0.392 RESID 68 (V): C 175.480 175.480 174.392 1.088 RESID 68 (V): CA 59.500 59.500 60.072 -0.572 RESID 68 (V): CB 36.460 36.460 35.567 0.893 RESID 68 (V): H 8.840 8.840 8.849 -0.009 RESID 69 (K): N 118.430 118.430 123.622 -5.192 RESID 69 (K): HA 5.700 5.700 5.490 0.210 RESID 69 (K): C 175.740 175.740 175.878 -0.138 RESID 69 (K): CA 55.370 55.370 54.481 0.888 RESID 69 (K): CB 36.580 36.580 35.216 1.364 RESID 69 (K): H 8.590 8.590 8.533 0.057 RESID 70 (H): N 122.590 122.590 120.844 1.746 RESID 70 (H): HA 6.190 6.190 5.364 0.826 RESID 70 (H): C 174.590 174.590 173.902 0.688 RESID 70 (H): CA 51.840 51.840 55.404 -3.564 RESID 70 (H): CB 36.010 36.010 33.660 2.350 RESID 70 (H): H 9.160 9.160 9.008 0.152 RESID 71 (K): N 122.760 122.760 123.350 -0.590 RESID 71 (K): HA 5.490 5.490 5.604 -0.114 RESID 71 (K): C 175.500 175.500 174.820 0.680 RESID 71 (K): CA 54.040 54.040 53.774 0.266 RESID 71 (K): CB 35.870 35.870 36.629 -0.759 RESID 71 (K): H 9.460 9.460 9.400 0.060 RESID 72 (I): N 127.870 127.870 126.353 1.517 RESID 72 (I): HA 3.880 3.880 4.306 -0.426 RESID 72 (I): C 175.430 175.430 175.927 -0.497 RESID 72 (I): CA 62.400 62.400 60.667 1.733 RESID 72 (I): CB 38.040 38.040 39.373 -1.333 RESID 72 (I): H 9.320 9.320 8.466 0.854 RESID 73 (H): N 127.690 127.690 126.855 0.835 RESID 73 (H): HA 5.120 5.120 4.712 0.408 RESID 73 (H): C 176.240 176.240 175.073 1.167 RESID 73 (H): CA 56.970 56.970 58.215 -1.245 RESID 73 (H): CB 31.940 31.940 31.755 0.185 RESID 73 (H): H 9.080 9.080 8.563 0.517 RESID 74 (S): N 110.900 110.900 113.713 -2.813 RESID 74 (S): HA 4.760 4.760 4.656 0.104 RESID 74 (S): C 172.620 172.620 172.418 0.202 RESID 74 (S): CA 57.880 57.880 58.280 -0.400 RESID 74 (S): CB 66.790 66.790 64.455 2.335 RESID 74 (S): H 8.180 8.180 7.698 0.482 RESID 75 (I): N 123.780 123.780 120.227 3.553 RESID 75 (I): HA 4.680 4.680 4.946 -0.266 RESID 75 (I): C 174.010 174.010 174.292 -0.282 RESID 75 (I): CA 62.140 62.140 59.484 2.656 RESID 75 (I): CB 41.310 41.310 41.611 -0.301 RESID 75 (I): H 8.730 8.730 8.411 0.319 RESID 76 (D): N 127.280 127.280 126.603 0.677 RESID 76 (D): HA 5.080 5.080 5.054 0.026 RESID 76 (D): C 176.680 176.680 175.982 0.698 RESID 76 (D): CA 52.130 52.130 53.134 -1.004 RESID 76 (D): CB 41.550 41.550 41.838 -0.288 RESID 76 (D): H 9.110 9.110 9.113 -0.003 RESID 77 (K): N 122.400 122.400 123.099 -0.699 RESID 77 (K): HA 3.980 3.980 3.788 0.192 RESID 77 (K): C 175.980 175.980 177.390 -1.410 RESID 77 (K): CA 57.420 57.420 59.780 -2.360 RESID 77 (K): CB 32.780 32.780 32.427 0.353 RESID 77 (K): H 8.890 8.890 8.665 0.225 RESID 78 (V): N 119.300 119.300 117.639 1.661 RESID 78 (V): HA 3.660 3.660 3.577 0.083 RESID 78 (V): C 176.290 176.290 176.473 -0.183 RESID 78 (V): CA 64.420 64.420 64.774 -0.354 RESID 78 (V): CB 32.100 32.100 31.474 0.626 RESID 78 (V): H 8.110 8.110 8.043 0.067 RESID 79 (N): N 114.400 114.400 114.832 -0.432 RESID 79 (N): HA 4.480 4.480 4.640 -0.160 RESID 79 (N): C 173.670 173.670 175.129 -1.459 RESID 79 (N): CA 52.540 52.540 53.076 -0.536 RESID 79 (N): CB 39.090 39.090 38.142 0.948 RESID 79 (N): H 7.700 7.700 8.053 -0.353 RESID 80 (H): N 115.530 115.530 114.630 0.900 RESID 80 (H): C 173.450 173.450 172.921 0.529 RESID 80 (H): CA 56.530 56.530 56.684 -0.154 RESID 80 (H): CB 27.200 27.200 26.212 0.988 RESID 80 (H): H 6.980 6.980 7.392 -0.412 RESID 81 (T): N 109.600 109.600 113.583 -3.983 RESID 81 (T): HA 5.730 5.730 5.109 0.621 RESID 81 (T): C 172.980 172.980 172.800 0.180 RESID 81 (T): CA 60.190 60.190 62.275 -2.085 RESID 81 (T): CB 71.740 71.740 72.148 -0.408 RESID 81 (T): H 7.990 7.990 7.805 0.185 RESID 82 (Y): N 125.000 125.000 127.986 -2.986 RESID 82 (Y): HA 5.700 5.700 5.066 0.634 RESID 82 (Y): C 173.600 173.600 172.967 0.633 RESID 82 (Y): CA 55.330 55.330 57.211 -1.881 RESID 82 (Y): CB 42.810 42.810 42.408 0.402 RESID 82 (Y): H 9.300 9.300 9.473 -0.173 RESID 83 (S): N 121.820 121.820 123.440 -1.620 RESID 83 (S): HA 5.670 5.670 5.266 0.404 RESID 83 (S): C 173.490 173.490 172.702 0.788 RESID 83 (S): CA 56.420 56.420 56.449 -0.029 RESID 83 (S): CB 65.520 65.520 64.862 0.658 RESID 83 (S): H 9.090 9.090 8.041 1.049 RESID 84 (Y): N 122.970 122.970 123.547 -0.577 RESID 84 (Y): HA 5.230 5.230 5.455 -0.225 RESID 84 (Y): C 172.530 172.530 173.198 -0.668 RESID 84 (Y): CA 56.420 56.420 55.842 0.578 RESID 84 (Y): CB 40.950 40.950 41.709 -0.759 RESID 84 (Y): H 8.790 8.790 9.209 -0.419 RESID 85 (S): N 114.200 114.200 112.788 1.412 RESID 85 (S): HA 5.700 5.700 5.031 0.669 RESID 85 (S): C 173.180 173.180 172.636 0.544 RESID 85 (S): CA 57.510 57.510 57.500 0.010 RESID 85 (S): CB 65.940 65.940 66.878 -0.938 RESID 85 (S): H 9.350 9.350 9.497 -0.147 RESID 86 (L): N 128.880 128.880 125.233 3.647 RESID 86 (L): HA 5.230 5.230 4.725 0.505 RESID 86 (L): C 176.230 176.230 177.133 -0.903 RESID 86 (L): CA 55.590 55.590 53.914 1.676 RESID 86 (L): CB 44.150 44.150 42.479 1.671 RESID 86 (L): H 9.900 9.900 8.806 1.094 RESID 87 (I): N 115.900 115.900 128.206 -12.306 RESID 87 (I): HA 4.930 4.930 3.814 1.116 RESID 87 (I): C 176.080 176.080 176.143 -0.063 RESID 87 (I): CA 61.270 61.270 64.996 -3.725 RESID 87 (I): CB 39.830 39.830 38.449 1.381 RESID 87 (I): H 8.180 8.180 8.464 -0.284 RESID 88 (E): N 121.920 121.920 115.931 5.989 RESID 88 (E): HA 4.510 4.510 4.555 -0.045 RESID 88 (E): C 174.020 174.020 174.915 -0.895 RESID 88 (E): CA 57.040 57.040 54.596 2.443 RESID 88 (E): CB 34.970 34.970 33.367 1.603 RESID 88 (E): H 7.650 7.650 7.456 0.194 RESID 89 (G): N 111.650 111.650 107.299 4.351 RESID 89 (G): C 173.800 173.800 174.511 -0.711 RESID 89 (G): CA 44.950 44.950 45.091 -0.141 RESID 89 (G): H 8.830 8.830 8.366 0.464 RESID 90 (D): N 119.650 119.650 125.230 -5.580 RESID 90 (D): HA 4.360 4.360 4.195 0.165 RESID 90 (D): C 176.570 176.570 177.997 -1.427 RESID 90 (D): CA 57.040 57.040 57.693 -0.653 RESID 90 (D): CB 41.280 41.280 40.766 0.514 RESID 90 (D): H 8.430 8.430 8.352 0.078 RESID 91 (A): N 118.530 118.530 118.650 -0.120 RESID 91 (A): HA 4.240 4.240 4.219 0.021 RESID 91 (A): C 177.740 177.740 179.176 -1.436 RESID 91 (A): CA 53.210 53.210 54.398 -1.188 RESID 91 (A): CB 19.310 19.310 18.483 0.827 RESID 91 (A): H 7.810 7.810 8.325 -0.515 RESID 92 (L): N 117.330 117.330 117.774 -0.444 RESID 92 (L): HA 4.460 4.460 4.256 0.204 RESID 92 (L): C 176.210 176.210 176.846 -0.636 RESID 92 (L): CA 54.020 54.020 55.773 -1.753 RESID 92 (L): CB 40.210 40.210 42.413 -2.203 RESID 92 (L): H 7.600 7.600 7.866 -0.266 RESID 93 (S): N 115.780 115.780 112.325 3.455 RESID 93 (S): HA 4.620 4.620 4.133 0.487 RESID 93 (S): C 173.970 173.970 174.812 -0.842 RESID 93 (S): CA 57.730 57.730 59.949 -2.219 RESID 93 (S): CB 64.920 64.920 63.229 1.691 RESID 93 (S): H 7.910 7.910 7.630 0.280 RESID 94 (E): N 119.400 119.400 120.464 -1.064 RESID 94 (E): HA 4.160 4.160 4.185 -0.025 RESID 94 (E): C 176.570 176.570 176.908 -0.338 RESID 94 (E): CA 58.700 58.700 58.281 0.419 RESID 94 (E): CB 29.210 29.210 29.803 -0.593 RESID 94 (E): H 8.850 8.850 8.821 0.029 RESID 95 (N): N 113.460 113.460 117.005 -3.545 RESID 95 (N): HA 4.800 4.800 4.607 0.193 RESID 95 (N): C 174.070 174.070 174.725 -0.655 RESID 95 (N): CA 54.120 54.120 55.727 -1.607 RESID 95 (N): CB 39.350 39.350 39.017 0.332 RESID 95 (N): H 8.290 8.290 8.193 0.097 RESID 96 (I): N 120.610 120.610 119.405 1.205 RESID 96 (I): HA 4.190 4.190 4.222 -0.032 RESID 96 (I): CA 60.930 60.930 60.800 0.130 RESID 96 (I): CB 38.870 38.870 38.587 0.283 RESID 96 (I): H 7.770 7.770 7.497 0.273 RESID 97 (E): N 126.670 126.670 126.908 -0.238 RESID 97 (E): HA 4.790 4.790 4.462 0.328 RESID 97 (E): CA 56.200 56.200 55.696 0.504 RESID 97 (E): CB 32.950 32.950 30.788 2.163 RESID 97 (E): H 8.460 8.460 8.525 -0.065 RESID 98 (K): HA 4.710 4.710 4.361 0.349 RESID 98 (K): C 173.650 173.650 175.876 -2.226 RESID 98 (K): CA 55.970 55.970 57.005 -1.035 RESID 98 (K): CB 34.800 34.800 33.339 1.461 RESID 99 (I): N 120.290 120.290 119.427 0.863 RESID 99 (I): HA 4.790 4.790 4.090 0.700 RESID 99 (I): C 174.690 174.690 173.983 0.707 RESID 99 (I): CA 60.300 60.300 59.609 0.691 RESID 99 (I): CB 41.550 41.550 40.888 0.662 RESID 99 (I): H 7.720 7.720 8.142 -0.422 RESID 100 (D): N 126.970 126.970 125.074 1.896 RESID 100 (D): HA 5.100 5.100 4.628 0.472 RESID 100 (D): C 174.490 174.490 174.055 0.435 RESID 100 (D): CA 52.630 52.630 52.081 0.549 RESID 100 (D): CB 42.850 42.850 42.323 0.527 RESID 100 (D): H 9.220 9.220 7.971 1.249 RESID 101 (Y): N 120.640 120.640 124.279 -3.639 RESID 101 (Y): HA 5.280 5.280 4.588 0.692 RESID 101 (Y): C 175.740 175.740 174.627 1.113 RESID 101 (Y): CA 56.980 56.980 56.467 0.513 RESID 101 (Y): CB 41.640 41.640 41.007 0.633 RESID 101 (Y): H 9.140 9.140 9.033 0.107 RESID 102 (E): N 122.040 122.040 122.587 -0.547 RESID 102 (E): HA 5.130 5.130 4.866 0.264 RESID 102 (E): C 175.360 175.360 175.816 -0.456 RESID 102 (E): CA 55.870 55.870 55.057 0.812 RESID 102 (E): CB 33.070 33.070 33.731 -0.661 RESID 102 (E): H 8.670 8.670 9.505 -0.835 RESID 103 (T): N 125.840 125.840 119.681 6.159 RESID 103 (T): HA 5.580 5.580 4.951 0.629 RESID 103 (T): C 172.780 172.780 173.124 -0.344 RESID 103 (T): CA 62.150 62.150 61.331 0.819 RESID 103 (T): CB 71.750 71.750 71.509 0.241 RESID 103 (T): H 9.550 9.550 9.316 0.234 RESID 104 (K): N 126.990 126.990 127.377 -0.387 RESID 104 (K): HA 5.240 5.240 4.828 0.412 RESID 104 (K): C 174.300 174.300 173.881 0.419 RESID 104 (K): CA 55.330 55.330 55.323 0.007 RESID 104 (K): CB 35.940 35.940 35.960 -0.020 RESID 104 (K): H 9.430 9.430 8.554 0.876 RESID 105 (L): N 124.700 124.700 127.200 -2.500 RESID 105 (L): HA 5.210 5.210 4.662 0.548 RESID 105 (L): C 175.780 175.780 175.974 -0.194 RESID 105 (L): CA 54.620 54.620 53.427 1.193 RESID 105 (L): CB 41.950 41.950 41.767 0.183 RESID 105 (L): H 8.410 8.410 8.337 0.073 RESID 106 (V): N 123.290 123.290 122.878 0.412 RESID 106 (V): HA 4.430 4.430 4.400 0.030 RESID 106 (V): C 175.560 175.560 174.753 0.807 RESID 106 (V): CA 60.470 60.470 60.099 0.371 RESID 106 (V): CB 35.020 35.020 35.616 -0.596 RESID 106 (V): H 9.180 9.180 9.235 -0.055 RESID 107 (S): N 121.800 121.800 120.047 1.753 RESID 107 (S): HA 4.660 4.660 4.705 -0.045 RESID 107 (S): C 173.600 173.600 173.497 0.103 RESID 107 (S): CA 59.860 59.860 56.687 3.173 RESID 107 (S): CB 63.250 63.250 64.992 -1.742 RESID 107 (S): H 8.910 8.910 8.332 0.578 RESID 108 (A): N 129.210 129.210 125.162 4.048 RESID 108 (A): HA 4.630 4.630 4.880 -0.250 RESID 108 (A): CA 49.620 49.620 48.621 0.999 RESID 108 (A): CB 18.800 18.800 18.645 0.154 RESID 108 (A): H 8.310 8.310 8.524 -0.214 RESID 109 (P): HA 4.420 4.420 4.341 0.079 RESID 109 (P): CA 63.700 63.700 64.879 -1.179 RESID 109 (P): CB 32.200 32.200 31.675 0.525 RESID 110 (H): HA 4.770 4.770 4.465 0.305 RESID 110 (H): C 175.760 175.760 176.122 -0.362 RESID 110 (H): CA 55.390 55.390 56.391 -1.001 RESID 110 (H): CB 29.410 29.410 30.128 -0.718 RESID 111 (G): N 108.720 108.720 106.603 2.117 RESID 111 (G): C 174.390 174.390 173.932 0.458 RESID 111 (G): CA 45.130 45.130 45.107 0.023 RESID 111 (G): H 7.730 7.730 7.876 -0.146 RESID 112 (G): N 107.670 107.670 108.247 -0.577 RESID 112 (G): C 174.150 174.150 173.165 0.985 RESID 112 (G): CA 44.420 44.420 44.361 0.059 RESID 112 (G): H 7.600 7.600 7.955 -0.355 RESID 113 (T): N 119.830 119.830 116.201 3.629 RESID 113 (T): HA 5.060 5.060 4.833 0.227 RESID 113 (T): C 173.250 173.250 173.462 -0.212 RESID 113 (T): CA 62.990 62.990 61.703 1.287 RESID 113 (T): CB 72.270 72.270 70.745 1.525 RESID 113 (T): H 9.070 9.070 8.074 0.996 RESID 114 (I): N 127.600 127.600 127.045 0.555 RESID 114 (I): HA 4.510 4.510 4.604 -0.094 RESID 114 (I): C 174.370 174.370 174.537 -0.167 RESID 114 (I): CA 61.160 61.160 60.863 0.297 RESID 114 (I): CB 39.970 39.970 39.682 0.288 RESID 114 (I): H 9.490 9.490 9.203 0.287 RESID 115 (I): N 129.200 129.200 126.965 2.235 RESID 115 (I): HA 4.500 4.500 4.782 -0.282 RESID 115 (I): C 175.000 175.000 174.859 0.141 RESID 115 (I): CA 61.400 61.400 60.300 1.100 RESID 115 (I): CB 38.000 38.000 40.195 -2.195 RESID 115 (I): H 9.220 9.220 9.422 -0.202 RESID 116 (K): N 127.550 127.550 128.094 -0.544 RESID 116 (K): HA 5.170 5.170 5.476 -0.306 RESID 116 (K): C 176.300 176.300 175.789 0.511 RESID 116 (K): CA 55.370 55.370 54.598 0.772 RESID 116 (K): CB 34.580 34.580 35.410 -0.830 RESID 116 (K): H 9.130 9.130 8.517 0.614 RESID 117 (T): N 120.940 120.940 121.197 -0.257 RESID 117 (T): HA 5.730 5.730 5.070 0.660 RESID 117 (T): C 174.620 174.620 173.598 1.022 RESID 117 (T): CA 60.990 60.990 61.476 -0.486 RESID 117 (T): CB 71.750 71.750 71.243 0.507 RESID 117 (T): H 9.020 9.020 8.895 0.126 RESID 118 (T): N 125.750 125.750 124.503 1.247 RESID 118 (T): HA 5.170 5.170 5.646 -0.476 RESID 118 (T): C 173.760 173.760 173.054 0.706 RESID 118 (T): CA 61.800 61.800 60.839 0.961 RESID 118 (T): CB 70.720 70.720 71.189 -0.469 RESID 118 (T): H 9.500 9.500 8.913 0.587 RESID 119 (S): N 122.250 122.250 119.370 2.880 RESID 119 (S): HA 5.270 5.270 5.361 -0.091 RESID 119 (S): C 172.960 172.960 172.258 0.702 RESID 119 (S): CA 55.860 55.860 56.845 -0.985 RESID 119 (S): CB 66.720 66.720 66.519 0.202 RESID 119 (S): H 9.410 9.410 8.706 0.704 RESID 120 (K): N 124.120 124.120 120.752 3.368 RESID 120 (K): HA 5.240 5.240 4.616 0.624 RESID 120 (K): C 174.780 174.780 174.487 0.293 RESID 120 (K): CA 54.830 54.830 54.723 0.107 RESID 120 (K): CB 36.160 36.160 36.987 -0.827 RESID 120 (K): H 9.150 9.150 8.497 0.653 RESID 121 (Y): N 126.500 126.500 120.696 5.804 RESID 121 (Y): CA 58.000 58.000 57.329 0.671 RESID 121 (Y): CB 40.200 40.200 40.157 0.043 RESID 121 (Y): H 9.800 9.800 8.749 1.051 RESID 122 (H): C 174.670 174.670 174.925 -0.255 RESID 123 (T): N 125.750 125.750 111.594 14.156 RESID 123 (T): HA 5.400 5.400 4.718 0.682 RESID 123 (T): C 174.460 174.460 174.641 -0.181 RESID 123 (T): CA 60.230 60.230 59.822 0.408 RESID 123 (T): CB 71.260 71.260 72.443 -1.183 RESID 123 (T): H 8.920 8.920 8.261 0.659 RESID 124 (K): N 121.170 121.170 122.031 -0.861 RESID 124 (K): HA 4.760 4.760 4.196 0.564 RESID 124 (K): C 176.450 176.450 177.315 -0.865 RESID 124 (K): CA 55.510 55.510 58.881 -3.371 RESID 124 (K): CB 33.900 33.900 32.626 1.274 RESID 124 (K): H 8.590 8.590 8.337 0.253 RESID 125 (G): N 110.070 110.070 104.166 5.904 RESID 125 (G): C 173.620 173.620 173.057 0.563 RESID 125 (G): CA 45.270 45.270 45.188 0.082 RESID 125 (G): H 8.390 8.390 8.390 -0.000 RESID 126 (D): N 120.070 120.070 118.822 1.248 RESID 126 (D): HA 4.670 4.670 4.806 -0.136 RESID 126 (D): C 175.580 175.580 177.275 -1.695 RESID 126 (D): CA 54.290 54.290 53.521 0.769 RESID 126 (D): CB 40.360 40.360 40.535 -0.175 RESID 126 (D): H 8.440 8.440 8.047 0.393 RESID 127 (V): N 119.620 119.620 117.154 2.466 RESID 127 (V): HA 4.240 4.240 3.809 0.431 RESID 127 (V): C 174.610 174.610 176.081 -1.471 RESID 127 (V): CA 61.230 61.230 63.577 -2.347 RESID 127 (V): CB 34.250 34.250 32.066 2.184 RESID 127 (V): H 7.620 7.620 7.760 -0.140 RESID 128 (E): N 125.030 125.030 117.807 7.223 RESID 128 (E): HA 4.130 4.130 4.106 0.024 RESID 128 (E): C 175.680 175.680 175.273 0.407 RESID 128 (E): CA 55.540 55.540 56.778 -1.238 RESID 128 (E): CB 30.790 30.790 29.753 1.037 RESID 128 (E): H 8.330 8.330 8.369 -0.039 RESID 129 (I): N 124.070 124.070 122.195 1.875 RESID 129 (I): HA 3.960 3.960 4.315 -0.355 RESID 129 (I): C 175.960 175.960 174.700 1.260 RESID 129 (I): CA 59.350 59.350 59.429 -0.079 RESID 129 (I): CB 36.680 36.680 40.385 -3.705 RESID 129 (I): H 7.380 7.380 8.198 -0.818 RESID 130 (K): N 127.800 127.800 122.614 5.186 RESID 130 (K): HA 4.280 4.280 4.581 -0.301 RESID 130 (K): C 177.660 177.660 176.804 0.856 RESID 130 (K): CA 55.850 55.850 55.481 0.369 RESID 130 (K): CB 32.810 32.810 33.279 -0.469 RESID 130 (K): H 8.790 8.790 8.448 0.342 RESID 131 (E): N 125.060 125.060 126.000 -0.940 RESID 131 (E): HA 3.810 3.810 3.882 -0.072 RESID 131 (E): C 178.630 178.630 178.252 0.378 RESID 131 (E): CA 59.510 59.510 60.042 -0.532 RESID 131 (E): CB 29.300 29.300 29.744 -0.444 RESID 131 (E): H 8.880 8.880 9.197 -0.317 RESID 132 (E): N 117.220 117.220 117.218 0.002 RESID 132 (E): HA 3.980 3.980 4.011 -0.031 RESID 132 (E): C 178.630 178.630 179.211 -0.581 RESID 132 (E): CA 59.610 59.610 59.344 0.266 RESID 132 (E): CB 28.980 28.980 29.237 -0.257 RESID 132 (E): H 9.200 9.200 8.976 0.224 RESID 133 (H): N 119.810 119.810 119.024 0.786 RESID 133 (H): HA 4.470 4.470 4.341 0.129 RESID 133 (H): C 178.430 178.430 177.753 0.677 RESID 133 (H): CA 59.130 59.130 59.573 -0.443 RESID 133 (H): CB 31.320 31.320 29.558 1.762 RESID 133 (H): H 7.500 7.500 7.846 -0.346 RESID 134 (V): N 120.370 120.370 119.737 0.633 RESID 134 (V): HA 3.650 3.650 3.403 0.247 RESID 134 (V): C 179.170 179.170 177.298 1.872 RESID 134 (V): CA 65.180 65.180 66.514 -1.334 RESID 134 (V): CB 31.710 31.710 31.414 0.296 RESID 134 (V): H 7.290 7.290 7.819 -0.529 RESID 135 (K): N 121.310 121.310 119.999 1.311 RESID 135 (K): HA 3.960 3.960 3.854 0.106 RESID 135 (K): C 178.310 178.310 178.408 -0.098 RESID 135 (K): CA 59.330 59.330 59.642 -0.312 RESID 135 (K): CB 32.180 32.180 32.321 -0.141 RESID 135 (K): H 8.310 8.310 8.333 -0.023 RESID 136 (A): N 121.150 121.150 121.124 0.026 RESID 136 (A): HA 4.230 4.230 3.964 0.266 RESID 136 (A): C 180.930 180.930 179.272 1.658 RESID 136 (A): CA 55.020 55.020 55.128 -0.108 RESID 136 (A): CB 17.750 17.750 18.207 -0.457 RESID 136 (A): H 7.950 7.950 7.620 0.330 RESID 137 (G): N 105.640 105.640 106.561 -0.921 RESID 137 (G): C 177.000 177.000 176.035 0.965 RESID 137 (G): CA 47.160 47.160 46.812 0.348 RESID 137 (G): H 7.930 7.930 7.806 0.124 RESID 138 (K): N 124.210 124.210 122.199 2.011 RESID 138 (K): HA 4.230 4.230 3.971 0.259 RESID 138 (K): C 178.860 178.860 178.808 0.052 RESID 138 (K): CA 59.790 59.790 59.641 0.149 RESID 138 (K): CB 32.670 32.670 32.379 0.291 RESID 138 (K): H 7.960 7.960 7.734 0.226 RESID 139 (E): N 119.720 119.720 118.582 1.138 RESID 139 (E): HA 4.140 4.140 3.914 0.226 RESID 139 (E): C 179.710 179.710 179.102 0.608 RESID 139 (E): CA 59.180 59.180 59.072 0.108 RESID 139 (E): CB 29.300 29.300 29.185 0.115 RESID 139 (E): H 8.370 8.370 7.978 0.392 RESID 140 (K): N 120.270 120.270 119.703 0.567 RESID 140 (K): HA 4.110 4.110 4.156 -0.046 RESID 140 (K): C 179.210 179.210 179.150 0.060 RESID 140 (K): CA 59.610 59.610 59.935 -0.325 RESID 140 (K): CB 32.380 32.380 32.236 0.144 RESID 140 (K): H 8.140 8.140 7.914 0.226 RESID 141 (A): N 121.910 121.910 121.298 0.612 RESID 141 (A): HA 4.040 4.040 4.264 -0.224 RESID 141 (A): C 179.530 179.530 179.553 -0.023 RESID 141 (A): CA 55.020 55.020 54.831 0.189 RESID 141 (A): CB 18.380 18.380 18.159 0.221 RESID 141 (A): H 7.730 7.730 7.666 0.064 RESID 142 (A): N 120.440 120.440 121.501 -1.061 RESID 142 (A): HA 3.880 3.880 3.988 -0.108 RESID 142 (A): C 180.080 180.080 179.517 0.563 RESID 142 (A): CA 54.900 54.900 54.912 -0.012 RESID 142 (A): CB 18.230 18.230 18.041 0.189 RESID 142 (A): H 8.280 8.280 7.812 0.468 RESID 143 (H): N 118.280 118.280 118.168 0.112 RESID 143 (H): HA 4.350 4.350 4.259 0.091 RESID 143 (H): C 177.350 177.350 178.051 -0.701 RESID 143 (H): CA 59.430 59.430 59.706 -0.276 RESID 143 (H): CB 30.750 30.750 29.636 1.115 RESID 143 (H): H 8.030 8.030 8.248 -0.218 RESID 144 (L): N 118.820 118.820 119.653 -0.833 RESID 144 (L): HA 3.910 3.910 4.083 -0.173 RESID 144 (L): C 179.040 179.040 178.804 0.236 RESID 144 (L): CA 58.080 58.080 57.525 0.555 RESID 144 (L): CB 40.960 40.960 41.303 -0.343 RESID 144 (L): H 7.700 7.700 7.949 -0.249 RESID 145 (F): N 116.920 116.920 119.639 -2.719 RESID 145 (F): HA 4.000 4.000 3.960 0.040 RESID 145 (F): C 177.900 177.900 177.246 0.654 RESID 145 (F): CA 62.150 62.150 61.925 0.226 RESID 145 (F): CB 37.750 37.750 39.019 -1.269 RESID 145 (F): H 8.100 8.100 8.349 -0.249 RESID 146 (K): N 119.710 119.710 119.535 0.175 RESID 146 (K): HA 4.130 4.130 3.764 0.366 RESID 146 (K): C 177.750 177.750 178.482 -0.732 RESID 146 (K): CA 58.900 58.900 59.603 -0.703 RESID 146 (K): CB 32.280 32.280 32.296 -0.016 RESID 146 (K): H 8.040 8.040 8.130 -0.090 RESID 147 (L): N 118.970 118.970 120.150 -1.180 RESID 147 (L): HA 4.000 4.000 3.805 0.195 RESID 147 (L): C 180.460 180.460 178.198 2.262 RESID 147 (L): CA 57.470 57.470 57.099 0.372 RESID 147 (L): CB 42.400 42.400 41.509 0.891 RESID 147 (L): H 7.960 7.960 7.224 0.736 RESID 148 (I): N 121.410 121.410 119.002 2.408 RESID 148 (I): HA 3.540 3.540 3.498 0.042 RESID 148 (I): C 177.030 177.030 177.599 -0.569 RESID 148 (I): CA 65.400 65.400 65.859 -0.459 RESID 148 (I): CB 37.690 37.690 37.239 0.451 RESID 148 (I): H 8.200 8.200 7.552 0.648 RESID 149 (E): N 120.450 120.450 119.939 0.511 RESID 149 (E): HA 3.680 3.680 3.767 -0.087 RESID 149 (E): C 178.540 178.540 178.667 -0.127 RESID 149 (E): CA 60.320 60.320 59.362 0.958 RESID 149 (E): CB 28.830 28.830 29.285 -0.455 RESID 149 (E): H 8.680 8.680 7.442 1.238 RESID 150 (G): N 104.450 104.450 106.302 -1.852 RESID 150 (G): C 175.670 175.670 176.410 -0.740 RESID 150 (G): CA 47.250 47.250 47.121 0.129 RESID 150 (G): H 8.180 8.180 7.781 0.399 RESID 151 (Y): N 122.120 122.120 121.833 0.287 RESID 151 (Y): HA 4.380 4.380 4.534 -0.154 RESID 151 (Y): C 179.360 179.360 178.203 1.157 RESID 151 (Y): CA 62.320 62.320 59.022 3.298 RESID 151 (Y): CB 36.390 36.390 37.903 -1.513 RESID 151 (Y): H 7.910 7.910 7.333 0.577 RESID 152 (L): N 120.020 120.020 118.869 1.151 RESID 152 (L): HA 4.030 4.030 3.842 0.188 RESID 152 (L): C 180.320 180.320 178.180 2.140 RESID 152 (L): CA 57.760 57.760 57.311 0.449 RESID 152 (L): CB 41.000 41.000 41.833 -0.833 RESID 152 (L): H 8.630 8.630 7.940 0.690 RESID 153 (K): N 119.730 119.730 118.394 1.336 RESID 153 (K): HA 3.970 3.970 4.043 -0.073 RESID 153 (K): C 178.150 178.150 177.514 0.636 RESID 153 (K): CA 59.400 59.400 58.658 0.742 RESID 153 (K): CB 32.350 32.350 32.811 -0.461 RESID 153 (K): H 8.260 8.260 8.249 0.011 RESID 154 (D): N 117.020 117.020 114.568 2.452 RESID 154 (D): HA 4.000 4.000 4.644 -0.644 RESID 154 (D): C 175.660 175.660 176.433 -0.773 RESID 154 (D): CA 55.030 55.030 53.707 1.323 RESID 154 (D): H 7.560 7.560 7.774 -0.214 RESID 155 (H): N 117.160 117.160 121.608 -4.448 RESID 155 (H): HA 4.900 4.900 4.418 0.482 RESID 155 (H): CA 54.150 54.150 55.540 -1.390 RESID 155 (H): CB 27.990 27.990 30.855 -2.865 RESID 155 (H): H 7.430 7.430 7.883 -0.453 N HA C CA CB H RESID 4 (Y): -4.658 -0.133 -0.915 0.568 0.750 0.114 RESID 5 (T): -0.076 0.326 -0.319 -0.061 0.463 -0.347 RESID 6 (Y): -2.193 0.510 0.997 0.196 -0.080 0.656 RESID 7 (E): -5.409 0.344 0.914 0.682 0.533 0.792 RESID 8 (N): -3.869 0.110 ----- 0.777 1.335 -0.223 RESID 9 (E): -2.365 0.828 -0.343 -0.425 1.418 -0.332 RESID 10 (F): -1.826 0.197 0.933 -2.268 -1.877 0.207 RESID 11 (T): -4.021 -0.049 0.574 1.489 0.562 1.195 RESID 12 (S): -2.025 ----- 0.968 -0.417 -0.080 -0.138 RESID 13 (D): 5.235 0.017 -2.091 1.034 -0.785 0.668 RESID 14 (I): 8.447 0.365 ----- -4.096 -0.006 0.238 RESID 15 (P): ----- -0.185 -0.642 0.435 0.935 ----- RESID 16 (A): 0.415 -0.021 ----- 0.127 0.199 0.089 RESID 17 (P): ----- -0.546 0.530 0.502 -0.522 ----- RESID 18 (K): -1.758 -0.061 ----- -0.344 0.371 -0.856 RESID 19 (L): -1.634 -0.358 0.268 -0.048 -0.117 -0.106 RESID 20 (F): -1.627 -0.360 0.583 1.174 0.016 0.621 RESID 21 (K): -1.587 -0.218 -2.025 0.319 0.458 -0.666 RESID 22 (A): -1.328 0.378 -3.237 1.411 1.493 -0.050 RESID 23 (F): -7.017 0.015 -1.072 -1.862 0.336 0.654 RESID 24 (V): -4.479 0.004 0.060 0.306 -1.149 -0.201 RESID 25 (L): -4.946 -0.043 ----- -0.052 -0.503 -0.437 RESID 26 (D): 1.384 0.660 1.091 -0.698 3.238 0.390 RESID 27 (A): 0.838 -0.017 0.464 1.646 0.961 -1.088 RESID 28 (D): -3.103 -0.381 -0.871 -1.043 -0.915 0.218 RESID 29 (N): -3.109 0.037 -0.383 -1.004 0.995 -0.421 RESID 30 (L): -1.215 0.031 ----- 0.042 1.179 -0.265 RESID 31 (I): -3.748 -0.119 ----- 0.963 -1.066 0.827 RESID 32 (P): ----- 0.205 -0.117 1.122 0.277 ----- RESID 33 (K): -6.280 0.065 -0.535 0.156 0.804 -0.698 RESID 34 (I): -4.735 0.312 -0.549 -2.261 0.611 -0.006 RESID 35 (A): 3.492 0.151 ----- 0.445 -0.091 1.494 RESID 36 (P): ----- 0.375 0.382 -0.420 -0.681 ----- RESID 37 (Q): -0.963 0.096 0.578 -0.439 -0.512 0.126 RESID 38 (A): 2.835 0.013 0.804 -0.051 0.454 0.587 RESID 39 (V): 2.890 -0.203 -2.420 1.740 -1.158 0.373 RESID 40 (K): -1.536 0.219 0.645 -0.940 0.487 -0.304 RESID 41 (C): -3.040 0.076 -1.535 -1.900 -0.368 0.005 RESID 42 (A): -1.675 0.193 -0.454 0.218 1.674 0.115 RESID 43 (E): -2.230 -0.091 ----- -0.301 0.318 0.379 RESID 44 (I): ----- -0.416 0.138 1.134 -0.671 ----- RESID 45 (L): 0.782 0.218 -0.100 -1.249 -0.111 -0.044 RESID 46 (E): 2.771 0.113 -1.141 -0.020 0.378 0.159 RESID 47 (G): 0.216 ----- -0.250 -1.173 ----- -0.170 RESID 48 (D): -5.591 0.423 1.440 -1.945 2.377 -0.480 RESID 49 (G): 9.343 ----- 0.427 0.141 ----- 0.306 RESID 50 (G): -1.431 ----- ----- 0.888 ----- 0.048 RESID 51 (P): ----- -0.217 -0.146 1.508 0.200 ----- RESID 52 (G): -0.202 ----- -0.214 -0.797 ----- 0.338 RESID 53 (T): 2.984 0.168 -0.290 0.349 -0.123 0.499 RESID 54 (I): -1.261 0.261 0.320 -0.212 -0.573 -0.109 RESID 55 (K): 0.597 -0.004 -1.131 -0.711 0.323 0.286 RESID 56 (K): -0.877 0.251 0.474 -0.680 0.352 0.320 RESID 57 (I): 4.022 -0.186 -0.353 0.204 -1.887 0.063 RESID 58 (T): -1.122 -0.050 0.499 0.031 0.819 0.398 RESID 59 (F): 0.046 -0.238 0.840 1.173 -0.497 -0.399 RESID 60 (G): -5.746 ----- -0.632 0.197 ----- -0.795 RESID 61 (E): -0.881 -0.064 ----- -1.191 0.903 -0.536 RESID 62 (G): 4.043 ----- ----- 2.167 ----- 0.889 RESID 66 (G): ----- ----- 6.078 1.938 ----- ----- RESID 67 (Y): 0.126 -0.090 1.592 -0.598 -0.015 -0.051 RESID 68 (V): -3.678 0.392 1.088 -0.572 0.893 -0.009 RESID 69 (K): -5.192 0.210 -0.138 0.888 1.364 0.057 RESID 70 (H): 1.746 0.826 0.688 -3.564 2.350 0.152 RESID 71 (K): -0.590 -0.114 0.680 0.266 -0.759 0.060 RESID 72 (I): 1.517 -0.426 -0.497 1.733 -1.333 0.854 RESID 73 (H): 0.835 0.408 1.167 -1.245 0.185 0.517 RESID 74 (S): -2.813 0.104 0.202 -0.400 2.335 0.482 RESID 75 (I): 3.553 -0.266 -0.282 2.656 -0.301 0.319 RESID 76 (D): 0.677 0.026 0.698 -1.004 -0.288 -0.003 RESID 77 (K): -0.699 0.192 -1.410 -2.360 0.353 0.225 RESID 78 (V): 1.661 0.083 -0.183 -0.354 0.626 0.067 RESID 79 (N): -0.432 -0.160 -1.459 -0.536 0.948 -0.353 RESID 80 (H): 0.900 ----- 0.529 -0.154 0.988 -0.412 RESID 81 (T): -3.983 0.621 0.180 -2.085 -0.408 0.185 RESID 82 (Y): -2.986 0.634 0.633 -1.881 0.402 -0.173 RESID 83 (S): -1.620 0.404 0.788 -0.029 0.658 1.049 RESID 84 (Y): -0.577 -0.225 -0.668 0.578 -0.759 -0.419 RESID 85 (S): 1.412 0.669 0.544 0.010 -0.938 -0.147 RESID 86 (L): 3.647 0.505 -0.903 1.676 1.671 1.094 RESID 87 (I): -12.306 1.116 -0.063 -3.725 1.381 -0.284 RESID 88 (E): 5.989 -0.045 -0.895 2.443 1.603 0.194 RESID 89 (G): 4.351 ----- -0.711 -0.141 ----- 0.464 RESID 90 (D): -5.580 0.165 -1.427 -0.653 0.514 0.078 RESID 91 (A): -0.120 0.021 -1.436 -1.188 0.827 -0.515 RESID 92 (L): -0.444 0.204 -0.636 -1.753 -2.203 -0.266 RESID 93 (S): 3.455 0.487 -0.842 -2.219 1.691 0.280 RESID 94 (E): -1.064 -0.025 -0.338 0.419 -0.593 0.029 RESID 95 (N): -3.545 0.193 -0.655 -1.607 0.332 0.097 RESID 96 (I): 1.205 -0.032 ----- 0.130 0.283 0.273 RESID 97 (E): -0.238 0.328 ----- 0.504 2.163 -0.065 RESID 98 (K): ----- 0.349 -2.226 -1.035 1.461 ----- RESID 99 (I): 0.863 0.700 0.707 0.691 0.662 -0.422 RESID 100 (D): 1.896 0.472 0.435 0.549 0.527 1.249 RESID 101 (Y): -3.639 0.692 1.113 0.513 0.633 0.107 RESID 102 (E): -0.547 0.264 -0.456 0.812 -0.661 -0.835 RESID 103 (T): 6.159 0.629 -0.344 0.819 0.241 0.234 RESID 104 (K): -0.387 0.412 0.419 0.007 -0.020 0.876 RESID 105 (L): -2.500 0.548 -0.194 1.193 0.183 0.073 RESID 106 (V): 0.412 0.030 0.807 0.371 -0.596 -0.055 RESID 107 (S): 1.753 -0.045 0.103 3.173 -1.742 0.578 RESID 108 (A): 4.048 -0.250 ----- 0.999 0.154 -0.214 RESID 109 (P): ----- 0.079 ----- -1.179 0.525 ----- RESID 110 (H): ----- 0.305 -0.362 -1.001 -0.718 ----- RESID 111 (G): 2.117 ----- 0.458 0.023 ----- -0.146 RESID 112 (G): -0.577 ----- 0.985 0.059 ----- -0.355 RESID 113 (T): 3.629 0.227 -0.212 1.287 1.525 0.996 RESID 114 (I): 0.555 -0.094 -0.167 0.297 0.288 0.287 RESID 115 (I): 2.235 -0.282 0.141 1.100 -2.195 -0.202 RESID 116 (K): -0.544 -0.306 0.511 0.772 -0.830 0.614 RESID 117 (T): -0.257 0.660 1.022 -0.486 0.507 0.126 RESID 118 (T): 1.247 -0.476 0.706 0.961 -0.469 0.587 RESID 119 (S): 2.880 -0.091 0.702 -0.985 0.202 0.704 RESID 120 (K): 3.368 0.624 0.293 0.107 -0.827 0.653 RESID 121 (Y): 5.804 ----- ----- 0.671 0.043 1.051 RESID 122 (H): ----- ----- -0.255 ----- ----- ----- RESID 123 (T): 14.156 0.682 -0.181 0.408 -1.183 0.659 RESID 124 (K): -0.861 0.564 -0.865 -3.371 1.274 0.253 RESID 125 (G): 5.904 ----- 0.563 0.082 ----- -0.000 RESID 126 (D): 1.248 -0.136 -1.695 0.769 -0.175 0.393 RESID 127 (V): 2.466 0.431 -1.471 -2.347 2.184 -0.140 RESID 128 (E): 7.223 0.024 0.407 -1.238 1.037 -0.039 RESID 129 (I): 1.875 -0.355 1.260 -0.079 -3.705 -0.818 RESID 130 (K): 5.186 -0.301 0.856 0.369 -0.469 0.342 RESID 131 (E): -0.940 -0.072 0.378 -0.532 -0.444 -0.317 RESID 132 (E): 0.002 -0.031 -0.581 0.266 -0.257 0.224 RESID 133 (H): 0.786 0.129 0.677 -0.443 1.762 -0.346 RESID 134 (V): 0.633 0.247 1.872 -1.334 0.296 -0.529 RESID 135 (K): 1.311 0.106 -0.098 -0.312 -0.141 -0.023 RESID 136 (A): 0.026 0.266 1.658 -0.108 -0.457 0.330 RESID 137 (G): -0.921 ----- 0.965 0.348 ----- 0.124 RESID 138 (K): 2.011 0.259 0.052 0.149 0.291 0.226 RESID 139 (E): 1.138 0.226 0.608 0.108 0.115 0.392 RESID 140 (K): 0.567 -0.046 0.060 -0.325 0.144 0.226 RESID 141 (A): 0.612 -0.224 -0.023 0.189 0.221 0.064 RESID 142 (A): -1.061 -0.108 0.563 -0.012 0.189 0.468 RESID 143 (H): 0.112 0.091 -0.701 -0.276 1.115 -0.218 RESID 144 (L): -0.833 -0.173 0.236 0.555 -0.343 -0.249 RESID 145 (F): -2.719 0.040 0.654 0.226 -1.269 -0.249 RESID 146 (K): 0.175 0.366 -0.732 -0.703 -0.016 -0.090 RESID 147 (L): -1.180 0.195 2.262 0.372 0.891 0.736 RESID 148 (I): 2.408 0.042 -0.569 -0.459 0.451 0.648 RESID 149 (E): 0.511 -0.087 -0.127 0.958 -0.455 1.238 RESID 150 (G): -1.852 ----- -0.740 0.129 ----- 0.399 RESID 151 (Y): 0.287 -0.154 1.157 3.298 -1.513 0.577 RESID 152 (L): 1.151 0.188 2.140 0.449 -0.833 0.690 RESID 153 (K): 1.336 -0.073 0.636 0.742 -0.461 0.011 RESID 154 (D): 2.452 -0.644 -0.773 1.323 ----- -0.214 RESID 155 (H): -4.448 0.482 ----- -1.390 -2.865 -0.453 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 139 Average Difference: -0.014 +/- 3.394 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 159 Average Difference: -0.117 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 131 Average Difference: -0.054 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 149 Average Difference: 0.063 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.061 ppm Count: 135 Average Difference: -0.154 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 139 Average Difference: -0.133 +/- 0.475 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 120.081 -0.171 RESID 3 (V): HA 4.920 4.920 4.093 0.827 RESID 3 (V): CA 61.020 61.020 61.026 -0.007 RESID 3 (V): CB 34.130 34.130 33.049 1.081 RESID 3 (V): H 7.630 7.630 7.409 0.221 RESID 4 (Y): N 119.930 119.930 124.849 -4.919 RESID 4 (Y): HA 4.670 4.670 4.564 0.106 RESID 4 (Y): C 174.670 174.670 175.107 -0.437 RESID 4 (Y): CA 57.470 57.470 56.651 0.819 RESID 4 (Y): CB 41.270 41.270 40.832 0.438 RESID 4 (Y): H 8.660 8.660 8.084 0.576 RESID 5 (T): N 119.930 119.930 116.810 3.120 RESID 5 (T): HA 5.290 5.290 4.247 1.043 RESID 5 (T): C 173.180 173.180 173.582 -0.402 RESID 5 (T): CA 61.780 61.780 61.883 -0.103 RESID 5 (T): CB 70.360 70.360 69.610 0.750 RESID 5 (T): H 8.230 8.230 8.208 0.022 RESID 6 (Y): N 125.060 125.060 125.083 -0.023 RESID 6 (Y): HA 5.290 5.290 4.766 0.524 RESID 6 (Y): C 174.380 174.380 174.583 -0.203 RESID 6 (Y): CA 57.110 57.110 56.473 0.637 RESID 6 (Y): CB 41.850 41.850 40.928 0.922 RESID 6 (Y): H 9.210 9.210 8.332 0.878 RESID 7 (E): N 122.360 122.360 123.549 -1.189 RESID 7 (E): HA 5.360 5.360 4.717 0.643 RESID 7 (E): C 175.390 175.390 175.159 0.231 RESID 7 (E): CA 54.980 54.980 55.035 -0.055 RESID 7 (E): CB 33.050 33.050 32.407 0.643 RESID 7 (E): H 8.830 8.830 8.763 0.067 RESID 8 (N): N 119.960 119.960 123.331 -3.371 RESID 8 (N): HA 5.100 5.100 5.044 0.056 RESID 8 (N): CA 52.620 52.620 52.441 0.179 RESID 8 (N): CB 43.210 43.210 42.285 0.925 RESID 8 (N): H 8.800 8.800 8.823 -0.023 RESID 9 (E): N 121.420 121.420 122.384 -0.964 RESID 9 (E): HA 5.600 5.600 4.995 0.605 RESID 9 (E): C 174.590 174.590 174.682 -0.092 RESID 9 (E): CA 54.770 54.770 55.493 -0.723 RESID 9 (E): CB 33.750 33.750 32.584 1.166 RESID 9 (E): H 8.330 8.330 8.512 -0.182 RESID 10 (F): N 121.240 121.240 126.698 -5.458 RESID 10 (F): HA 5.020 5.020 4.923 0.097 RESID 10 (F): C 173.880 173.880 173.523 0.357 RESID 10 (F): CA 55.550 55.550 57.291 -1.741 RESID 10 (F): CB 41.470 41.470 43.256 -1.786 RESID 10 (F): H 8.760 8.760 9.301 -0.541 RESID 11 (T): N 113.110 113.110 117.013 -3.903 RESID 11 (T): HA 5.170 5.170 4.682 0.488 RESID 11 (T): C 173.530 173.530 173.977 -0.447 RESID 11 (T): CA 60.940 60.940 60.526 0.414 RESID 11 (T): CB 71.260 71.260 69.880 1.380 RESID 11 (T): H 8.470 8.470 7.559 0.911 RESID 12 (S): N 115.490 115.490 118.900 -3.410 RESID 12 (S): C 173.530 173.530 172.889 0.641 RESID 12 (S): CA 56.460 56.460 57.158 -0.698 RESID 12 (S): CB 66.320 66.320 66.767 -0.447 RESID 12 (S): H 8.870 8.870 9.072 -0.202 RESID 13 (D): N 126.650 126.650 120.878 5.772 RESID 13 (D): HA 4.740 4.740 4.752 -0.012 RESID 13 (D): C 174.520 174.520 176.477 -1.957 RESID 13 (D): CA 55.030 55.030 53.140 1.890 RESID 13 (D): CB 41.000 41.000 41.529 -0.529 RESID 13 (D): H 9.060 9.060 8.501 0.559 RESID 14 (I): N 123.580 123.580 116.110 7.470 RESID 14 (I): HA 4.350 4.350 3.961 0.389 RESID 14 (I): CA 57.390 57.390 61.394 -4.004 RESID 14 (I): CB 37.340 37.340 37.331 0.009 RESID 14 (I): H 8.470 8.470 8.246 0.224 RESID 15 (P): HA 4.440 4.440 4.669 -0.229 RESID 15 (P): C 177.130 177.130 177.888 -0.758 RESID 15 (P): CA 63.070 63.070 62.620 0.450 RESID 15 (P): CB 33.450 33.450 32.394 1.056 RESID 16 (A): N 126.780 126.780 126.204 0.576 RESID 16 (A): HA 4.000 4.000 4.011 -0.011 RESID 16 (A): CA 57.100 57.100 57.055 0.045 RESID 16 (A): CB 16.300 16.300 16.124 0.176 RESID 16 (A): H 8.570 8.570 8.518 0.052 RESID 17 (P): HA 3.900 3.900 4.398 -0.498 RESID 17 (P): C 179.610 179.610 179.221 0.389 RESID 17 (P): CA 66.010 66.010 65.356 0.654 RESID 17 (P): CB 30.900 30.900 31.244 -0.344 RESID 18 (K): N 116.630 116.630 118.792 -2.162 RESID 18 (K): HA 4.140 4.140 4.192 -0.052 RESID 18 (K): CA 59.270 59.270 59.497 -0.227 RESID 18 (K): CB 32.320 32.320 31.857 0.463 RESID 18 (K): H 6.710 6.710 8.044 -1.334 RESID 19 (L): N 118.930 118.930 120.458 -1.528 RESID 19 (L): HA 3.840 3.840 4.232 -0.392 RESID 19 (L): C 178.380 178.380 178.071 0.309 RESID 19 (L): CA 57.430 57.430 56.873 0.557 RESID 19 (L): CB 42.090 42.090 41.918 0.172 RESID 19 (L): H 7.950 7.950 8.296 -0.346 RESID 20 (F): N 118.660 118.660 120.931 -2.271 RESID 20 (F): HA 3.850 3.850 4.218 -0.368 RESID 20 (F): C 177.680 177.680 177.102 0.578 RESID 20 (F): CA 62.880 62.880 62.027 0.853 RESID 20 (F): CB 39.420 39.420 39.447 -0.027 RESID 20 (F): H 9.040 9.040 8.589 0.451 RESID 21 (K): N 118.430 118.430 119.683 -1.253 RESID 21 (K): HA 3.770 3.770 4.020 -0.250 RESID 21 (K): C 176.400 176.400 178.405 -2.005 RESID 21 (K): CA 60.160 60.160 59.685 0.475 RESID 21 (K): CB 33.000 33.000 32.554 0.445 RESID 21 (K): H 7.630 7.630 8.341 -0.711 RESID 22 (A): N 118.710 118.710 120.826 -2.116 RESID 22 (A): HA 4.770 4.770 4.387 0.383 RESID 22 (A): C 175.450 175.450 178.563 -3.113 RESID 22 (A): CA 55.540 55.540 54.237 1.303 RESID 22 (A): CB 20.200 20.200 18.810 1.390 RESID 22 (A): H 7.390 7.390 7.382 0.008 RESID 23 (F): N 109.720 109.720 116.862 -7.142 RESID 23 (F): HA 4.240 4.240 4.156 0.084 RESID 23 (F): C 174.130 174.130 175.422 -1.292 RESID 23 (F): CA 58.320 58.320 60.329 -2.009 RESID 23 (F): CB 40.440 40.440 39.816 0.624 RESID 23 (F): H 8.400 8.400 8.176 0.224 RESID 24 (V): N 113.250 113.250 117.865 -4.615 RESID 24 (V): HA 3.320 3.320 3.209 0.111 RESID 24 (V): C 177.660 177.660 176.273 1.387 RESID 24 (V): CA 63.500 63.500 63.557 -0.057 RESID 24 (V): CB 30.880 30.880 32.305 -1.425 RESID 24 (V): H 7.220 7.220 7.301 -0.081 RESID 25 (L): N 116.250 116.250 119.177 -2.927 RESID 25 (L): HA 3.890 3.890 3.985 -0.095 RESID 25 (L): CA 57.910 57.910 57.399 0.511 RESID 25 (L): CB 41.000 41.000 41.735 -0.735 RESID 25 (L): H 7.180 7.180 7.428 -0.248 RESID 26 (D): N 117.160 117.160 116.111 1.049 RESID 26 (D): HA 5.300 5.300 4.680 0.620 RESID 26 (D): C 177.300 177.300 176.349 0.951 RESID 26 (D): CA 53.170 53.170 54.666 -1.496 RESID 26 (D): CB 42.920 42.920 40.457 2.463 RESID 26 (D): H 8.070 8.070 7.657 0.413 RESID 27 (A): N 123.040 123.040 123.417 -0.377 RESID 27 (A): HA 3.760 3.760 3.690 0.070 RESID 27 (A): C 178.900 178.900 178.805 0.095 RESID 27 (A): CA 56.040 56.040 55.023 1.017 RESID 27 (A): CB 19.430 19.430 18.401 1.029 RESID 27 (A): H 6.360 6.360 7.150 -0.790 RESID 28 (D): N 115.060 115.060 117.493 -2.433 RESID 28 (D): HA 3.980 3.980 4.204 -0.224 RESID 28 (D): C 175.850 175.850 176.581 -0.731 RESID 28 (D): CA 55.540 55.540 56.919 -1.379 RESID 28 (D): CB 39.640 39.640 40.279 -0.639 RESID 28 (D): H 8.290 8.290 8.105 0.185 RESID 29 (N): N 113.110 113.110 114.956 -1.846 RESID 29 (N): HA 4.730 4.730 4.651 0.079 RESID 29 (N): C 176.430 176.430 176.845 -0.415 RESID 29 (N): CA 53.610 53.610 54.447 -0.836 RESID 29 (N): CB 40.260 40.260 39.297 0.963 RESID 29 (N): H 7.360 7.360 7.750 -0.390 RESID 30 (L): N 120.630 120.630 122.098 -1.468 RESID 30 (L): HA 4.020 4.020 3.897 0.123 RESID 30 (L): CA 57.800 57.800 56.726 1.074 RESID 30 (L): CB 42.780 42.780 41.567 1.213 RESID 30 (L): H 8.320 8.320 8.339 -0.019 RESID 31 (I): N 116.170 116.170 120.066 -3.896 RESID 31 (I): HA 3.650 3.650 3.599 0.051 RESID 31 (I): CA 66.800 66.800 67.556 -0.756 RESID 31 (I): CB 33.910 33.910 35.181 -1.271 RESID 31 (I): H 8.140 8.140 8.053 0.087 RESID 32 (P): HA 4.520 4.520 4.266 0.254 RESID 32 (P): C 177.680 177.680 177.524 0.156 RESID 32 (P): CA 65.520 65.520 64.749 0.770 RESID 32 (P): CB 31.520 31.520 31.147 0.373 RESID 33 (K): N 112.410 112.410 117.354 -4.944 RESID 33 (K): HA 4.150 4.150 4.140 0.010 RESID 33 (K): C 178.220 178.220 178.239 -0.019 RESID 33 (K): CA 58.290 58.290 58.173 0.117 RESID 33 (K): CB 32.910 32.910 31.781 1.129 RESID 33 (K): H 6.880 6.880 7.153 -0.273 RESID 34 (I): N 112.260 112.260 116.738 -4.478 RESID 34 (I): HA 4.320 4.320 4.026 0.294 RESID 34 (I): C 175.920 175.920 176.562 -0.642 RESID 34 (I): CA 61.820 61.820 63.234 -1.414 RESID 34 (I): CB 39.350 39.350 38.722 0.628 RESID 34 (I): H 7.560 7.560 7.504 0.056 RESID 35 (A): N 124.420 124.420 120.631 3.789 RESID 35 (A): HA 4.970 4.970 4.801 0.169 RESID 35 (A): CA 50.360 50.360 49.601 0.759 RESID 35 (A): CB 19.260 19.260 18.451 0.809 RESID 35 (A): H 8.820 8.820 7.394 1.426 RESID 36 (P): HA 4.730 4.730 4.337 0.393 RESID 36 (P): C 177.890 177.890 177.882 0.008 RESID 36 (P): CA 64.240 64.240 64.768 -0.528 RESID 36 (P): CB 31.680 31.680 32.245 -0.565 RESID 37 (Q): N 115.580 115.580 118.301 -2.721 RESID 37 (Q): HA 4.250 4.250 4.059 0.191 RESID 37 (Q): C 177.740 177.740 176.978 0.762 RESID 37 (Q): CA 57.310 57.310 58.074 -0.764 RESID 37 (Q): CB 27.520 27.520 27.978 -0.458 RESID 37 (Q): H 8.660 8.660 8.533 0.127 RESID 38 (A): N 123.250 123.250 119.122 4.128 RESID 38 (A): HA 4.390 4.390 4.275 0.115 RESID 38 (A): C 177.850 177.850 176.960 0.890 RESID 38 (A): CA 53.500 53.500 53.203 0.297 RESID 38 (A): CB 19.830 19.830 19.236 0.594 RESID 38 (A): H 8.030 8.030 7.863 0.167 RESID 39 (V): N 117.330 117.330 115.825 1.505 RESID 39 (V): HA 4.130 4.130 4.367 -0.237 RESID 39 (V): C 172.750 172.750 174.793 -2.043 RESID 39 (V): CA 62.450 62.450 60.822 1.628 RESID 39 (V): CB 32.630 32.630 34.506 -1.876 RESID 39 (V): H 7.660 7.660 7.319 0.341 RESID 40 (K): N 125.270 125.270 126.010 -0.740 RESID 40 (K): HA 4.460 4.460 4.230 0.230 RESID 40 (K): C 177.240 177.240 176.629 0.611 RESID 40 (K): CA 57.450 57.450 58.560 -1.111 RESID 40 (K): CB 34.000 34.000 33.288 0.712 RESID 40 (K): H 8.910 8.910 8.891 0.019 RESID 41 (C): N 112.210 112.210 116.049 -3.839 RESID 41 (C): HA 4.560 4.560 4.476 0.084 RESID 41 (C): C 170.900 170.900 172.713 -1.813 RESID 41 (C): CA 57.020 57.020 58.965 -1.945 RESID 41 (C): CB 29.800 29.800 29.988 -0.188 RESID 41 (C): H 7.680 7.680 7.731 -0.051 RESID 42 (A): N 125.620 125.620 128.464 -2.844 RESID 42 (A): HA 5.220 5.220 4.691 0.529 RESID 42 (A): C 175.690 175.690 175.848 -0.158 RESID 42 (A): CA 50.980 50.980 51.574 -0.594 RESID 42 (A): CB 22.000 22.000 19.680 2.321 RESID 42 (A): H 8.700 8.700 8.610 0.090 RESID 43 (E): N 120.730 120.730 124.120 -3.390 RESID 43 (E): HA 4.660 4.660 4.732 -0.072 RESID 43 (E): CA 54.370 54.370 54.603 -0.233 RESID 43 (E): CB 34.120 34.120 33.622 0.498 RESID 43 (E): H 8.810 8.810 8.944 -0.134 RESID 44 (I): HA 4.040 4.040 4.486 -0.446 RESID 44 (I): C 176.190 176.190 176.098 0.092 RESID 44 (I): CA 61.990 61.990 60.626 1.364 RESID 44 (I): CB 37.780 37.780 38.522 -0.742 RESID 45 (L): N 129.030 129.030 129.767 -0.737 RESID 45 (L): HA 4.450 4.450 4.225 0.225 RESID 45 (L): C 177.270 177.270 176.634 0.636 RESID 45 (L): CA 56.010 56.010 56.858 -0.848 RESID 45 (L): CB 42.480 42.480 42.953 -0.473 RESID 45 (L): H 9.090 9.090 8.605 0.485 RESID 46 (E): N 116.640 116.640 113.477 3.163 RESID 46 (E): HA 4.610 4.610 4.464 0.146 RESID 46 (E): C 174.840 174.840 175.502 -0.662 RESID 46 (E): CA 55.610 55.610 55.389 0.221 RESID 46 (E): CB 33.570 33.570 32.843 0.727 RESID 46 (E): H 7.700 7.700 7.507 0.193 RESID 47 (G): N 110.230 110.230 109.978 0.252 RESID 47 (G): C 173.630 173.630 173.858 -0.228 RESID 47 (G): CA 44.680 44.680 45.744 -1.064 RESID 47 (G): H 8.620 8.620 8.779 -0.159 RESID 48 (D): N 115.220 115.220 121.199 -5.979 RESID 48 (D): HA 4.770 4.770 4.361 0.409 RESID 48 (D): C 177.340 177.340 176.196 1.144 RESID 48 (D): CA 52.920 52.920 54.847 -1.927 RESID 48 (D): CB 41.680 41.680 39.354 2.326 RESID 48 (D): H 7.960 7.960 8.464 -0.504 RESID 49 (G): N 110.900 110.900 103.029 7.871 RESID 49 (G): C 174.750 174.750 173.770 0.980 RESID 49 (G): CA 45.310 45.310 45.203 0.107 RESID 49 (G): H 8.750 8.750 8.565 0.185 RESID 50 (G): N 107.020 107.020 107.284 -0.264 RESID 50 (G): CA 43.600 43.600 42.845 0.755 RESID 50 (G): H 8.300 8.300 8.205 0.095 RESID 51 (P): HA 3.960 3.960 4.222 -0.262 RESID 51 (P): C 176.780 176.780 177.694 -0.914 RESID 51 (P): CA 65.000 65.000 63.435 1.565 RESID 51 (P): CB 31.870 31.870 31.671 0.199 RESID 52 (G): N 114.320 114.320 113.859 0.461 RESID 52 (G): C 174.170 174.170 174.148 0.022 RESID 52 (G): CA 44.680 44.680 45.650 -0.970 RESID 52 (G): H 9.240 9.240 8.795 0.445 RESID 53 (T): N 118.900 118.900 115.963 2.937 RESID 53 (T): HA 4.660 4.660 4.581 0.079 RESID 53 (T): C 173.510 173.510 174.205 -0.695 RESID 53 (T): CA 64.580 64.580 62.569 2.010 RESID 53 (T): CB 70.070 70.070 69.785 0.285 RESID 53 (T): H 7.910 7.910 7.437 0.473 RESID 54 (I): N 124.830 124.830 126.342 -1.512 RESID 54 (I): HA 5.310 5.310 4.640 0.670 RESID 54 (I): C 175.260 175.260 175.153 0.107 RESID 54 (I): CA 59.870 59.870 58.756 1.114 RESID 54 (I): CB 39.450 39.450 38.139 1.311 RESID 54 (I): H 8.550 8.550 8.690 -0.140 RESID 55 (K): N 126.970 126.970 126.174 0.796 RESID 55 (K): HA 5.300 5.300 4.991 0.309 RESID 55 (K): C 173.950 173.950 175.538 -1.588 RESID 55 (K): CA 53.830 53.830 54.725 -0.895 RESID 55 (K): CB 36.730 36.730 35.913 0.817 RESID 55 (K): H 9.400 9.400 9.294 0.106 RESID 56 (K): N 124.220 124.220 124.955 -0.735 RESID 56 (K): HA 5.280 5.280 4.798 0.482 RESID 56 (K): C 175.230 175.230 174.456 0.774 RESID 56 (K): CA 54.790 54.790 55.704 -0.914 RESID 56 (K): CB 36.060 36.060 36.075 -0.015 RESID 56 (K): H 9.360 9.360 9.285 0.075 RESID 57 (I): N 132.380 132.380 127.969 4.411 RESID 57 (I): HA 4.640 4.640 4.573 0.067 RESID 57 (I): C 174.840 174.840 175.065 -0.225 RESID 57 (I): CA 60.480 60.480 60.419 0.061 RESID 57 (I): CB 39.270 39.270 41.410 -2.140 RESID 57 (I): H 9.240 9.240 9.316 -0.076 RESID 58 (T): N 122.310 122.310 123.132 -0.822 RESID 58 (T): HA 5.180 5.180 5.010 0.170 RESID 58 (T): C 174.260 174.260 173.610 0.650 RESID 58 (T): CA 61.720 61.720 61.906 -0.186 RESID 58 (T): CB 70.640 70.640 70.301 0.339 RESID 58 (T): H 8.720 8.720 8.567 0.153 RESID 59 (F): N 124.570 124.570 124.460 0.110 RESID 59 (F): HA 5.020 5.020 5.135 -0.115 RESID 59 (F): C 174.510 174.510 173.709 0.801 RESID 59 (F): CA 56.450 56.450 55.625 0.825 RESID 59 (F): CB 41.010 41.010 41.247 -0.237 RESID 59 (F): H 8.570 8.570 8.424 0.146 RESID 60 (G): N 104.600 104.600 110.117 -5.517 RESID 60 (G): C 173.500 173.500 174.393 -0.893 RESID 60 (G): CA 44.830 44.830 43.905 0.925 RESID 60 (G): H 7.800 7.800 8.742 -0.942 RESID 61 (E): N 119.400 119.400 125.562 -6.162 RESID 61 (E): HA 4.110 4.110 4.132 -0.022 RESID 61 (E): CA 56.800 56.800 58.606 -1.806 RESID 61 (E): CB 30.940 30.940 29.986 0.954 RESID 61 (E): H 8.290 8.290 8.307 -0.017 RESID 62 (G): N 110.940 110.940 106.401 4.539 RESID 62 (G): CA 46.200 46.200 44.634 1.566 RESID 62 (G): H 8.870 8.870 7.544 1.326 RESID 66 (G): C 176.930 176.930 171.286 5.644 RESID 66 (G): CA 45.080 45.080 44.111 0.969 RESID 67 (Y): N 115.490 115.490 115.907 -0.417 RESID 67 (Y): HA 5.580 5.580 5.584 -0.004 RESID 67 (Y): C 175.470 175.470 173.495 1.975 RESID 67 (Y): CA 55.920 55.920 56.897 -0.977 RESID 67 (Y): CB 41.720 41.720 40.954 0.766 RESID 67 (Y): H 8.110 8.110 7.895 0.215 RESID 68 (V): N 111.980 111.980 122.514 -10.534 RESID 68 (V): HA 5.020 5.020 4.565 0.455 RESID 68 (V): C 175.480 175.480 174.983 0.497 RESID 68 (V): CA 59.500 59.500 61.214 -1.714 RESID 68 (V): CB 36.460 36.460 35.926 0.534 RESID 68 (V): H 8.840 8.840 8.716 0.124 RESID 69 (K): N 118.430 118.430 123.839 -5.409 RESID 69 (K): HA 5.700 5.700 5.195 0.505 RESID 69 (K): C 175.740 175.740 175.104 0.636 RESID 69 (K): CA 55.370 55.370 54.581 0.789 RESID 69 (K): CB 36.580 36.580 35.583 0.997 RESID 69 (K): H 8.590 8.590 9.143 -0.553 RESID 70 (H): N 122.590 122.590 121.785 0.805 RESID 70 (H): HA 6.190 6.190 5.413 0.777 RESID 70 (H): C 174.590 174.590 173.723 0.867 RESID 70 (H): CA 51.840 51.840 55.438 -3.598 RESID 70 (H): CB 36.010 36.010 33.519 2.491 RESID 70 (H): H 9.160 9.160 8.656 0.504 RESID 71 (K): N 122.760 122.760 122.793 -0.033 RESID 71 (K): HA 5.490 5.490 5.601 -0.111 RESID 71 (K): C 175.500 175.500 174.780 0.720 RESID 71 (K): CA 54.040 54.040 53.779 0.261 RESID 71 (K): CB 35.870 35.870 36.642 -0.772 RESID 71 (K): H 9.460 9.460 9.469 -0.009 RESID 72 (I): N 127.870 127.870 125.848 2.022 RESID 72 (I): HA 3.880 3.880 4.297 -0.417 RESID 72 (I): C 175.430 175.430 175.769 -0.339 RESID 72 (I): CA 62.400 62.400 60.556 1.843 RESID 72 (I): CB 38.040 38.040 39.469 -1.429 RESID 72 (I): H 9.320 9.320 8.671 0.649 RESID 73 (H): N 127.690 127.690 125.941 1.749 RESID 73 (H): HA 5.120 5.120 4.659 0.461 RESID 73 (H): C 176.240 176.240 175.017 1.223 RESID 73 (H): CA 56.970 56.970 57.974 -1.004 RESID 73 (H): CB 31.940 31.940 31.673 0.267 RESID 73 (H): H 9.080 9.080 8.311 0.769 RESID 74 (S): N 110.900 110.900 111.923 -1.023 RESID 74 (S): HA 4.760 4.760 4.747 0.013 RESID 74 (S): C 172.620 172.620 172.163 0.457 RESID 74 (S): CA 57.880 57.880 58.172 -0.292 RESID 74 (S): CB 66.790 66.790 66.099 0.691 RESID 74 (S): H 8.180 8.180 7.659 0.521 RESID 75 (I): N 123.780 123.780 118.138 5.642 RESID 75 (I): HA 4.680 4.680 4.859 -0.178 RESID 75 (I): C 174.010 174.010 174.437 -0.427 RESID 75 (I): CA 62.140 62.140 59.708 2.432 RESID 75 (I): CB 41.310 41.310 41.954 -0.644 RESID 75 (I): H 8.730 8.730 8.228 0.502 RESID 76 (D): N 127.280 127.280 126.076 1.204 RESID 76 (D): HA 5.080 5.080 5.056 0.024 RESID 76 (D): C 176.680 176.680 176.050 0.630 RESID 76 (D): CA 52.130 52.130 53.241 -1.111 RESID 76 (D): CB 41.550 41.550 41.379 0.171 RESID 76 (D): H 9.110 9.110 9.085 0.025 RESID 77 (K): N 122.400 122.400 122.876 -0.476 RESID 77 (K): HA 3.980 3.980 3.768 0.212 RESID 77 (K): C 175.980 175.980 177.801 -1.821 RESID 77 (K): CA 57.420 57.420 59.655 -2.235 RESID 77 (K): CB 32.780 32.780 32.527 0.253 RESID 77 (K): H 8.890 8.890 8.724 0.166 RESID 78 (V): N 119.300 119.300 117.253 2.047 RESID 78 (V): HA 3.660 3.660 3.548 0.112 RESID 78 (V): C 176.290 176.290 175.676 0.614 RESID 78 (V): CA 64.420 64.420 64.809 -0.389 RESID 78 (V): CB 32.100 32.100 31.627 0.473 RESID 78 (V): H 8.110 8.110 8.052 0.058 RESID 79 (N): N 114.400 114.400 114.284 0.116 RESID 79 (N): HA 4.480 4.480 4.623 -0.143 RESID 79 (N): C 173.670 173.670 174.310 -0.640 RESID 79 (N): CA 52.540 52.540 52.751 -0.211 RESID 79 (N): CB 39.090 39.090 37.838 1.252 RESID 79 (N): H 7.700 7.700 7.836 -0.136 RESID 80 (H): N 115.530 115.530 113.964 1.566 RESID 80 (H): C 173.450 173.450 173.376 0.074 RESID 80 (H): CA 56.530 56.530 56.695 -0.165 RESID 80 (H): CB 27.200 27.200 26.584 0.616 RESID 80 (H): H 6.980 6.980 6.861 0.119 RESID 81 (T): N 109.600 109.600 113.918 -4.318 RESID 81 (T): HA 5.730 5.730 5.104 0.626 RESID 81 (T): C 172.980 172.980 172.877 0.103 RESID 81 (T): CA 60.190 60.190 62.449 -2.259 RESID 81 (T): CB 71.740 71.740 71.669 0.071 RESID 81 (T): H 7.990 7.990 7.723 0.267 RESID 82 (Y): N 125.000 125.000 128.599 -3.599 RESID 82 (Y): HA 5.700 5.700 5.067 0.633 RESID 82 (Y): C 173.600 173.600 173.020 0.580 RESID 82 (Y): CA 55.330 55.330 57.110 -1.780 RESID 82 (Y): CB 42.810 42.810 42.548 0.262 RESID 82 (Y): H 9.300 9.300 9.664 -0.364 RESID 83 (S): N 121.820 121.820 122.824 -1.004 RESID 83 (S): HA 5.670 5.670 5.095 0.575 RESID 83 (S): C 173.490 173.490 172.694 0.796 RESID 83 (S): CA 56.420 56.420 56.354 0.066 RESID 83 (S): CB 65.520 65.520 64.929 0.591 RESID 83 (S): H 9.090 9.090 8.004 1.086 RESID 84 (Y): N 122.970 122.970 124.007 -1.037 RESID 84 (Y): HA 5.230 5.230 5.362 -0.132 RESID 84 (Y): C 172.530 172.530 173.096 -0.566 RESID 84 (Y): CA 56.420 56.420 55.749 0.670 RESID 84 (Y): CB 40.950 40.950 41.571 -0.621 RESID 84 (Y): H 8.790 8.790 8.862 -0.072 RESID 85 (S): N 114.200 114.200 112.901 1.299 RESID 85 (S): HA 5.700 5.700 5.294 0.406 RESID 85 (S): C 173.180 173.180 172.699 0.481 RESID 85 (S): CA 57.510 57.510 56.914 0.596 RESID 85 (S): CB 65.940 65.940 67.046 -1.106 RESID 85 (S): H 9.350 9.350 9.485 -0.135 RESID 86 (L): N 128.880 128.880 122.855 6.025 RESID 86 (L): HA 5.230 5.230 4.823 0.407 RESID 86 (L): C 176.230 176.230 176.331 -0.101 RESID 86 (L): CA 55.590 55.590 54.540 1.050 RESID 86 (L): CB 44.150 44.150 44.313 -0.163 RESID 86 (L): H 9.900 9.900 8.722 1.178 RESID 87 (I): N 115.900 115.900 126.289 -10.389 RESID 87 (I): HA 4.930 4.930 4.262 0.668 RESID 87 (I): C 176.080 176.080 176.387 -0.307 RESID 87 (I): CA 61.270 61.270 61.706 -0.436 RESID 87 (I): CB 39.830 39.830 38.504 1.326 RESID 87 (I): H 8.180 8.180 9.065 -0.885 RESID 88 (E): N 121.920 121.920 118.355 3.565 RESID 88 (E): HA 4.510 4.510 4.502 0.008 RESID 88 (E): C 174.020 174.020 175.093 -1.073 RESID 88 (E): CA 57.040 57.040 54.954 2.086 RESID 88 (E): CB 34.970 34.970 32.674 2.296 RESID 88 (E): H 7.650 7.650 7.625 0.025 RESID 89 (G): N 111.650 111.650 108.086 3.564 RESID 89 (G): C 173.800 173.800 174.336 -0.536 RESID 89 (G): CA 44.950 44.950 44.868 0.082 RESID 89 (G): H 8.830 8.830 8.083 0.747 RESID 90 (D): N 119.650 119.650 126.458 -6.808 RESID 90 (D): HA 4.360 4.360 4.237 0.122 RESID 90 (D): C 176.570 176.570 177.101 -0.531 RESID 90 (D): CA 57.040 57.040 56.864 0.176 RESID 90 (D): CB 41.280 41.280 40.365 0.915 RESID 90 (D): H 8.430 8.430 8.250 0.180 RESID 91 (A): N 118.530 118.530 119.328 -0.798 RESID 91 (A): HA 4.240 4.240 4.203 0.037 RESID 91 (A): C 177.740 177.740 178.647 -0.907 RESID 91 (A): CA 53.210 53.210 54.154 -0.944 RESID 91 (A): CB 19.310 19.310 18.892 0.418 RESID 91 (A): H 7.810 7.810 8.128 -0.318 RESID 92 (L): N 117.330 117.330 116.726 0.604 RESID 92 (L): HA 4.460 4.460 4.161 0.299 RESID 92 (L): C 176.210 176.210 177.552 -1.342 RESID 92 (L): CA 54.020 54.020 55.395 -1.375 RESID 92 (L): CB 40.210 40.210 42.031 -1.821 RESID 92 (L): H 7.600 7.600 8.039 -0.439 RESID 93 (S): N 115.780 115.780 113.207 2.573 RESID 93 (S): HA 4.620 4.620 4.036 0.584 RESID 93 (S): C 173.970 173.970 175.176 -1.206 RESID 93 (S): CA 57.730 57.730 59.276 -1.546 RESID 93 (S): CB 64.920 64.920 63.219 1.701 RESID 93 (S): H 7.910 7.910 7.608 0.302 RESID 94 (E): N 119.400 119.400 119.782 -0.382 RESID 94 (E): HA 4.160 4.160 4.168 -0.008 RESID 94 (E): C 176.570 176.570 176.235 0.335 RESID 94 (E): CA 58.700 58.700 57.119 1.581 RESID 94 (E): CB 29.210 29.210 29.417 -0.207 RESID 94 (E): H 8.850 8.850 8.763 0.087 RESID 95 (N): N 113.460 113.460 115.975 -2.515 RESID 95 (N): HA 4.800 4.800 4.753 0.047 RESID 95 (N): C 174.070 174.070 175.059 -0.989 RESID 95 (N): CA 54.120 54.120 53.288 0.832 RESID 95 (N): CB 39.350 39.350 39.834 -0.484 RESID 95 (N): H 8.290 8.290 7.600 0.690 RESID 96 (I): N 120.610 120.610 121.045 -0.435 RESID 96 (I): HA 4.190 4.190 4.320 -0.130 RESID 96 (I): CA 60.930 60.930 60.866 0.064 RESID 96 (I): CB 38.870 38.870 39.916 -1.046 RESID 96 (I): H 7.770 7.770 7.779 -0.009 RESID 97 (E): N 126.670 126.670 125.697 0.973 RESID 97 (E): HA 4.790 4.790 4.545 0.245 RESID 97 (E): CA 56.200 56.200 55.128 1.072 RESID 97 (E): CB 32.950 32.950 30.989 1.961 RESID 97 (E): H 8.460 8.460 9.097 -0.636 RESID 98 (K): HA 4.710 4.710 4.301 0.409 RESID 98 (K): C 173.650 173.650 176.299 -2.649 RESID 98 (K): CA 55.970 55.970 57.493 -1.524 RESID 98 (K): CB 34.800 34.800 32.986 1.814 RESID 99 (I): N 120.290 120.290 119.552 0.738 RESID 99 (I): HA 4.790 4.790 4.484 0.306 RESID 99 (I): C 174.690 174.690 174.559 0.131 RESID 99 (I): CA 60.300 60.300 59.999 0.301 RESID 99 (I): CB 41.550 41.550 40.837 0.713 RESID 99 (I): H 7.720 7.720 7.998 -0.278 RESID 100 (D): N 126.970 126.970 125.935 1.035 RESID 100 (D): HA 5.100 5.100 4.845 0.255 RESID 100 (D): C 174.490 174.490 174.142 0.348 RESID 100 (D): CA 52.630 52.630 52.472 0.158 RESID 100 (D): CB 42.850 42.850 42.201 0.649 RESID 100 (D): H 9.220 9.220 8.870 0.350 RESID 101 (Y): N 120.640 120.640 124.215 -3.575 RESID 101 (Y): HA 5.280 5.280 4.996 0.284 RESID 101 (Y): C 175.740 175.740 175.227 0.513 RESID 101 (Y): CA 56.980 56.980 56.439 0.541 RESID 101 (Y): CB 41.640 41.640 41.137 0.503 RESID 101 (Y): H 9.140 9.140 8.859 0.281 RESID 102 (E): N 122.040 122.040 122.207 -0.167 RESID 102 (E): HA 5.130 5.130 4.856 0.274 RESID 102 (E): C 175.360 175.360 175.525 -0.165 RESID 102 (E): CA 55.870 55.870 55.338 0.532 RESID 102 (E): CB 33.070 33.070 33.985 -0.915 RESID 102 (E): H 8.670 8.670 8.781 -0.111 RESID 103 (T): N 125.840 125.840 120.015 5.825 RESID 103 (T): HA 5.580 5.580 5.256 0.324 RESID 103 (T): C 172.780 172.780 173.113 -0.333 RESID 103 (T): CA 62.150 62.150 61.430 0.720 RESID 103 (T): CB 71.750 71.750 71.752 -0.002 RESID 103 (T): H 9.550 9.550 9.364 0.186 RESID 104 (K): N 126.990 126.990 127.264 -0.274 RESID 104 (K): HA 5.240 5.240 4.925 0.315 RESID 104 (K): C 174.300 174.300 174.109 0.191 RESID 104 (K): CA 55.330 55.330 55.436 -0.106 RESID 104 (K): CB 35.940 35.940 36.320 -0.380 RESID 104 (K): H 9.430 9.430 8.588 0.842 RESID 105 (L): N 124.700 124.700 127.417 -2.717 RESID 105 (L): HA 5.210 5.210 4.632 0.578 RESID 105 (L): C 175.780 175.780 176.007 -0.227 RESID 105 (L): CA 54.620 54.620 54.425 0.195 RESID 105 (L): CB 41.950 41.950 43.038 -1.088 RESID 105 (L): H 8.410 8.410 8.470 -0.060 RESID 106 (V): N 123.290 123.290 123.461 -0.171 RESID 106 (V): HA 4.430 4.430 4.368 0.062 RESID 106 (V): C 175.560 175.560 174.351 1.209 RESID 106 (V): CA 60.470 60.470 61.392 -0.922 RESID 106 (V): CB 35.020 35.020 36.514 -1.494 RESID 106 (V): H 9.180 9.180 9.278 -0.098 RESID 107 (S): N 121.800 121.800 120.048 1.752 RESID 107 (S): HA 4.660 4.660 4.731 -0.071 RESID 107 (S): C 173.600 173.600 173.596 0.004 RESID 107 (S): CA 59.860 59.860 57.013 2.847 RESID 107 (S): CB 63.250 63.250 64.234 -0.984 RESID 107 (S): H 8.910 8.910 8.408 0.502 RESID 108 (A): N 129.210 129.210 128.347 0.863 RESID 108 (A): HA 4.630 4.630 5.019 -0.389 RESID 108 (A): CA 49.620 49.620 48.922 0.698 RESID 108 (A): CB 18.800 18.800 18.635 0.165 RESID 108 (A): H 8.310 8.310 8.283 0.027 RESID 109 (P): HA 4.420 4.420 4.348 0.072 RESID 109 (P): CA 63.700 63.700 64.803 -1.103 RESID 109 (P): CB 32.200 32.200 31.900 0.300 RESID 110 (H): HA 4.770 4.770 4.469 0.301 RESID 110 (H): C 175.760 175.760 175.957 -0.197 RESID 110 (H): CA 55.390 55.390 56.341 -0.951 RESID 110 (H): CB 29.410 29.410 30.129 -0.719 RESID 111 (G): N 108.720 108.720 106.068 2.652 RESID 111 (G): C 174.390 174.390 174.325 0.065 RESID 111 (G): CA 45.130 45.130 45.029 0.101 RESID 111 (G): H 7.730 7.730 7.757 -0.027 RESID 112 (G): N 107.670 107.670 108.867 -1.197 RESID 112 (G): C 174.150 174.150 173.208 0.942 RESID 112 (G): CA 44.420 44.420 44.758 -0.338 RESID 112 (G): H 7.600 7.600 7.926 -0.326 RESID 113 (T): N 119.830 119.830 116.542 3.288 RESID 113 (T): HA 5.060 5.060 4.837 0.223 RESID 113 (T): C 173.250 173.250 173.584 -0.334 RESID 113 (T): CA 62.990 62.990 62.160 0.830 RESID 113 (T): CB 72.270 72.270 71.064 1.206 RESID 113 (T): H 9.070 9.070 8.078 0.992 RESID 114 (I): N 127.600 127.600 127.402 0.198 RESID 114 (I): HA 4.510 4.510 4.478 0.032 RESID 114 (I): C 174.370 174.370 174.449 -0.079 RESID 114 (I): CA 61.160 61.160 60.806 0.354 RESID 114 (I): CB 39.970 39.970 39.967 0.003 RESID 114 (I): H 9.490 9.490 9.318 0.172 RESID 115 (I): N 129.200 129.200 126.835 2.365 RESID 115 (I): HA 4.500 4.500 4.835 -0.335 RESID 115 (I): C 175.000 175.000 174.839 0.161 RESID 115 (I): CA 61.400 61.400 60.136 1.264 RESID 115 (I): CB 38.000 38.000 40.531 -2.531 RESID 115 (I): H 9.220 9.220 9.302 -0.082 RESID 116 (K): N 127.550 127.550 128.632 -1.082 RESID 116 (K): HA 5.170 5.170 5.161 0.009 RESID 116 (K): C 176.300 176.300 175.671 0.629 RESID 116 (K): CA 55.370 55.370 55.095 0.275 RESID 116 (K): CB 34.580 34.580 34.656 -0.076 RESID 116 (K): H 9.130 9.130 8.674 0.456 RESID 117 (T): N 120.940 120.940 122.590 -1.650 RESID 117 (T): HA 5.730 5.730 5.252 0.478 RESID 117 (T): C 174.620 174.620 173.628 0.992 RESID 117 (T): CA 60.990 60.990 61.356 -0.366 RESID 117 (T): CB 71.750 71.750 71.358 0.393 RESID 117 (T): H 9.020 9.020 8.668 0.352 RESID 118 (T): N 125.750 125.750 122.595 3.155 RESID 118 (T): HA 5.170 5.170 5.291 -0.121 RESID 118 (T): C 173.760 173.760 172.999 0.761 RESID 118 (T): CA 61.800 61.800 61.492 0.308 RESID 118 (T): CB 70.720 70.720 71.001 -0.281 RESID 118 (T): H 9.500 9.500 8.782 0.718 RESID 119 (S): N 122.250 122.250 120.934 1.316 RESID 119 (S): HA 5.270 5.270 4.809 0.461 RESID 119 (S): C 172.960 172.960 172.381 0.579 RESID 119 (S): CA 55.860 55.860 57.027 -1.167 RESID 119 (S): CB 66.720 66.720 64.695 2.025 RESID 119 (S): H 9.410 9.410 8.781 0.629 RESID 120 (K): N 124.120 124.120 128.146 -4.026 RESID 120 (K): HA 5.240 5.240 4.625 0.615 RESID 120 (K): C 174.780 174.780 173.811 0.969 RESID 120 (K): CA 54.830 54.830 55.102 -0.272 RESID 120 (K): CB 36.160 36.160 36.340 -0.180 RESID 120 (K): H 9.150 9.150 8.051 1.099 RESID 121 (Y): N 126.500 126.500 121.869 4.631 RESID 121 (Y): CA 58.000 58.000 54.982 3.018 RESID 121 (Y): CB 40.200 40.200 41.151 -0.951 RESID 121 (Y): H 9.800 9.800 8.101 1.699 RESID 122 (H): C 174.670 174.670 174.840 -0.170 RESID 123 (T): N 125.750 125.750 110.885 14.865 RESID 123 (T): HA 5.400 5.400 4.714 0.686 RESID 123 (T): C 174.460 174.460 174.985 -0.525 RESID 123 (T): CA 60.230 60.230 59.886 0.344 RESID 123 (T): CB 71.260 71.260 71.950 -0.690 RESID 123 (T): H 8.920 8.920 8.307 0.613 RESID 124 (K): N 121.170 121.170 120.956 0.214 RESID 124 (K): HA 4.760 4.760 4.249 0.511 RESID 124 (K): C 176.450 176.450 177.544 -1.094 RESID 124 (K): CA 55.510 55.510 57.554 -2.044 RESID 124 (K): CB 33.900 33.900 32.639 1.261 RESID 124 (K): H 8.590 8.590 8.416 0.174 RESID 125 (G): N 110.070 110.070 105.594 4.476 RESID 125 (G): C 173.620 173.620 173.291 0.329 RESID 125 (G): CA 45.270 45.270 45.020 0.250 RESID 125 (G): H 8.390 8.390 7.858 0.532 RESID 126 (D): N 120.070 120.070 119.128 0.942 RESID 126 (D): HA 4.670 4.670 4.247 0.423 RESID 126 (D): C 175.580 175.580 177.168 -1.588 RESID 126 (D): CA 54.290 54.290 55.198 -0.908 RESID 126 (D): CB 40.360 40.360 39.676 0.684 RESID 126 (D): H 8.440 8.440 8.375 0.065 RESID 127 (V): N 119.620 119.620 118.781 0.839 RESID 127 (V): HA 4.240 4.240 3.810 0.430 RESID 127 (V): C 174.610 174.610 176.773 -2.163 RESID 127 (V): CA 61.230 61.230 65.297 -4.067 RESID 127 (V): CB 34.250 34.250 32.462 1.788 RESID 127 (V): H 7.620 7.620 8.483 -0.863 RESID 128 (E): N 125.030 125.030 117.244 7.786 RESID 128 (E): HA 4.130 4.130 4.358 -0.228 RESID 128 (E): C 175.680 175.680 174.723 0.957 RESID 128 (E): CA 55.540 55.540 56.468 -0.928 RESID 128 (E): CB 30.790 30.790 29.732 1.058 RESID 128 (E): H 8.330 8.330 8.100 0.230 RESID 129 (I): N 124.070 124.070 121.882 2.188 RESID 129 (I): HA 3.960 3.960 4.365 -0.405 RESID 129 (I): C 175.960 175.960 174.029 1.931 RESID 129 (I): CA 59.350 59.350 60.439 -1.089 RESID 129 (I): CB 36.680 36.680 40.170 -3.490 RESID 129 (I): H 7.380 7.380 8.175 -0.794 RESID 130 (K): N 127.800 127.800 122.548 5.252 RESID 130 (K): HA 4.280 4.280 4.713 -0.433 RESID 130 (K): C 177.660 177.660 176.402 1.258 RESID 130 (K): CA 55.850 55.850 55.535 0.315 RESID 130 (K): CB 32.810 32.810 34.472 -1.662 RESID 130 (K): H 8.790 8.790 8.514 0.276 RESID 131 (E): N 125.060 125.060 125.831 -0.771 RESID 131 (E): HA 3.810 3.810 3.938 -0.128 RESID 131 (E): C 178.630 178.630 178.047 0.583 RESID 131 (E): CA 59.510 59.510 60.346 -0.837 RESID 131 (E): CB 29.300 29.300 29.780 -0.480 RESID 131 (E): H 8.880 8.880 9.182 -0.302 RESID 132 (E): N 117.220 117.220 117.253 -0.033 RESID 132 (E): HA 3.980 3.980 4.027 -0.047 RESID 132 (E): C 178.630 178.630 178.824 -0.194 RESID 132 (E): CA 59.610 59.610 59.201 0.409 RESID 132 (E): CB 28.980 28.980 29.195 -0.215 RESID 132 (E): H 9.200 9.200 8.962 0.238 RESID 133 (H): N 119.810 119.810 120.022 -0.212 RESID 133 (H): HA 4.470 4.470 4.309 0.161 RESID 133 (H): C 178.430 178.430 177.452 0.978 RESID 133 (H): CA 59.130 59.130 59.522 -0.392 RESID 133 (H): CB 31.320 31.320 29.646 1.674 RESID 133 (H): H 7.500 7.500 7.711 -0.211 RESID 134 (V): N 120.370 120.370 119.107 1.263 RESID 134 (V): HA 3.650 3.650 3.393 0.257 RESID 134 (V): C 179.170 179.170 177.671 1.499 RESID 134 (V): CA 65.180 65.180 65.985 -0.805 RESID 134 (V): CB 31.710 31.710 30.704 1.006 RESID 134 (V): H 7.290 7.290 7.927 -0.637 RESID 135 (K): N 121.310 121.310 120.138 1.172 RESID 135 (K): HA 3.960 3.960 3.869 0.091 RESID 135 (K): C 178.310 178.310 178.570 -0.260 RESID 135 (K): CA 59.330 59.330 59.687 -0.357 RESID 135 (K): CB 32.180 32.180 32.360 -0.180 RESID 135 (K): H 8.310 8.310 8.246 0.064 RESID 136 (A): N 121.150 121.150 120.400 0.750 RESID 136 (A): HA 4.230 4.230 4.028 0.202 RESID 136 (A): C 180.930 180.930 179.615 1.315 RESID 136 (A): CA 55.020 55.020 54.974 0.046 RESID 136 (A): CB 17.750 17.750 17.951 -0.201 RESID 136 (A): H 7.950 7.950 7.959 -0.009 RESID 137 (G): N 105.640 105.640 105.598 0.042 RESID 137 (G): C 177.000 177.000 175.957 1.043 RESID 137 (G): CA 47.160 47.160 47.118 0.042 RESID 137 (G): H 7.930 7.930 7.820 0.110 RESID 138 (K): N 124.210 124.210 121.091 3.119 RESID 138 (K): HA 4.230 4.230 3.993 0.237 RESID 138 (K): C 178.860 178.860 178.734 0.126 RESID 138 (K): CA 59.790 59.790 59.856 -0.066 RESID 138 (K): CB 32.670 32.670 32.150 0.520 RESID 138 (K): H 7.960 7.960 7.309 0.651 RESID 139 (E): N 119.720 119.720 120.036 -0.316 RESID 139 (E): HA 4.140 4.140 4.080 0.060 RESID 139 (E): C 179.710 179.710 178.739 0.971 RESID 139 (E): CA 59.180 59.180 59.182 -0.002 RESID 139 (E): CB 29.300 29.300 29.152 0.148 RESID 139 (E): H 8.370 8.370 7.894 0.476 RESID 140 (K): N 120.270 120.270 119.580 0.690 RESID 140 (K): HA 4.110 4.110 3.930 0.180 RESID 140 (K): C 179.210 179.210 179.059 0.151 RESID 140 (K): CA 59.610 59.610 59.870 -0.260 RESID 140 (K): CB 32.380 32.380 32.261 0.119 RESID 140 (K): H 8.140 8.140 7.981 0.159 RESID 141 (A): N 121.910 121.910 121.217 0.693 RESID 141 (A): HA 4.040 4.040 4.245 -0.205 RESID 141 (A): C 179.530 179.530 179.657 -0.127 RESID 141 (A): CA 55.020 55.020 54.801 0.219 RESID 141 (A): CB 18.380 18.380 18.216 0.164 RESID 141 (A): H 7.730 7.730 7.694 0.036 RESID 142 (A): N 120.440 120.440 121.436 -0.996 RESID 142 (A): HA 3.880 3.880 3.850 0.030 RESID 142 (A): C 180.080 180.080 178.591 1.489 RESID 142 (A): CA 54.900 54.900 54.987 -0.087 RESID 142 (A): CB 18.230 18.230 18.125 0.105 RESID 142 (A): H 8.280 8.280 8.268 0.012 RESID 143 (H): N 118.280 118.280 119.497 -1.217 RESID 143 (H): HA 4.350 4.350 4.254 0.096 RESID 143 (H): C 177.350 177.350 177.777 -0.427 RESID 143 (H): CA 59.430 59.430 60.188 -0.758 RESID 143 (H): CB 30.750 30.750 29.994 0.756 RESID 143 (H): H 8.030 8.030 8.396 -0.366 RESID 144 (L): N 118.820 118.820 118.921 -0.101 RESID 144 (L): HA 3.910 3.910 4.063 -0.153 RESID 144 (L): C 179.040 179.040 178.970 0.070 RESID 144 (L): CA 58.080 58.080 57.499 0.581 RESID 144 (L): CB 40.960 40.960 41.666 -0.706 RESID 144 (L): H 7.700 7.700 7.818 -0.118 RESID 145 (F): N 116.920 116.920 120.034 -3.114 RESID 145 (F): HA 4.000 4.000 4.028 -0.028 RESID 145 (F): C 177.900 177.900 176.919 0.981 RESID 145 (F): CA 62.150 62.150 61.899 0.251 RESID 145 (F): CB 37.750 37.750 38.955 -1.205 RESID 145 (F): H 8.100 8.100 8.278 -0.178 RESID 146 (K): N 119.710 119.710 119.567 0.143 RESID 146 (K): HA 4.130 4.130 4.157 -0.027 RESID 146 (K): C 177.750 177.750 178.661 -0.911 RESID 146 (K): CA 58.900 58.900 59.451 -0.551 RESID 146 (K): CB 32.280 32.280 32.222 0.058 RESID 146 (K): H 8.040 8.040 7.649 0.391 RESID 147 (L): N 118.970 118.970 119.521 -0.551 RESID 147 (L): HA 4.000 4.000 4.044 -0.044 RESID 147 (L): C 180.460 180.460 179.233 1.227 RESID 147 (L): CA 57.470 57.470 57.385 0.085 RESID 147 (L): CB 42.400 42.400 40.922 1.478 RESID 147 (L): H 7.960 7.960 7.335 0.625 RESID 148 (I): N 121.410 121.410 120.141 1.269 RESID 148 (I): HA 3.540 3.540 3.410 0.130 RESID 148 (I): C 177.030 177.030 177.944 -0.914 RESID 148 (I): CA 65.400 65.400 65.907 -0.507 RESID 148 (I): CB 37.690 37.690 37.214 0.476 RESID 148 (I): H 8.200 8.200 7.718 0.482 RESID 149 (E): N 120.450 120.450 119.189 1.261 RESID 149 (E): HA 3.680 3.680 3.904 -0.224 RESID 149 (E): C 178.540 178.540 179.464 -0.924 RESID 149 (E): CA 60.320 60.320 60.191 0.129 RESID 149 (E): CB 28.830 28.830 28.879 -0.049 RESID 149 (E): H 8.680 8.680 7.625 1.055 RESID 150 (G): N 104.450 104.450 107.307 -2.857 RESID 150 (G): C 175.670 175.670 175.834 -0.164 RESID 150 (G): CA 47.250 47.250 46.585 0.665 RESID 150 (G): H 8.180 8.180 7.778 0.402 RESID 151 (Y): N 122.120 122.120 124.412 -2.292 RESID 151 (Y): HA 4.380 4.380 4.105 0.275 RESID 151 (Y): C 179.360 179.360 177.347 2.013 RESID 151 (Y): CA 62.320 62.320 62.233 0.088 RESID 151 (Y): CB 36.390 36.390 38.655 -2.265 RESID 151 (Y): H 7.910 7.910 8.474 -0.564 RESID 152 (L): N 120.020 120.020 118.938 1.082 RESID 152 (L): HA 4.030 4.030 4.114 -0.084 RESID 152 (L): C 180.320 180.320 178.409 1.911 RESID 152 (L): CA 57.760 57.760 57.634 0.126 RESID 152 (L): CB 41.000 41.000 41.993 -0.993 RESID 152 (L): H 8.630 8.630 7.977 0.653 RESID 153 (K): N 119.730 119.730 118.180 1.550 RESID 153 (K): HA 3.970 3.970 3.920 0.050 RESID 153 (K): C 178.150 178.150 178.185 -0.035 RESID 153 (K): CA 59.400 59.400 59.046 0.354 RESID 153 (K): CB 32.350 32.350 32.407 -0.057 RESID 153 (K): H 8.260 8.260 7.761 0.499 RESID 154 (D): N 117.020 117.020 117.621 -0.601 RESID 154 (D): HA 4.000 4.000 4.508 -0.508 RESID 154 (D): C 175.660 175.660 176.499 -0.839 RESID 154 (D): CA 55.030 55.030 55.632 -0.602 RESID 154 (D): H 7.560 7.560 7.856 -0.296 RESID 155 (H): N 117.160 117.160 118.697 -1.537 RESID 155 (H): HA 4.900 4.900 4.772 0.128 RESID 155 (H): CA 54.150 54.150 52.384 1.766 RESID 155 (H): CB 27.990 27.990 29.683 -1.693 RESID 155 (H): H 7.430 7.430 7.587 -0.157 N HA C CA CB H RESID 4 (Y): -4.919 0.106 -0.437 0.819 0.438 0.576 RESID 5 (T): 3.120 1.043 -0.402 -0.103 0.750 0.022 RESID 6 (Y): -0.023 0.524 -0.203 0.637 0.922 0.878 RESID 7 (E): -1.189 0.643 0.231 -0.055 0.643 0.067 RESID 8 (N): -3.371 0.056 ----- 0.179 0.925 -0.023 RESID 9 (E): -0.964 0.605 -0.092 -0.723 1.166 -0.182 RESID 10 (F): -5.458 0.097 0.357 -1.741 -1.786 -0.541 RESID 11 (T): -3.903 0.488 -0.447 0.414 1.380 0.911 RESID 12 (S): -3.410 ----- 0.641 -0.698 -0.447 -0.202 RESID 13 (D): 5.772 -0.012 -1.957 1.890 -0.529 0.559 RESID 14 (I): 7.470 0.389 ----- -4.004 0.009 0.224 RESID 15 (P): ----- -0.229 -0.758 0.450 1.056 ----- RESID 16 (A): 0.576 -0.011 ----- 0.045 0.176 0.052 RESID 17 (P): ----- -0.498 0.389 0.654 -0.344 ----- RESID 18 (K): -2.162 -0.052 ----- -0.227 0.463 -1.334 RESID 19 (L): -1.528 -0.392 0.309 0.557 0.172 -0.346 RESID 20 (F): -2.271 -0.368 0.578 0.853 -0.027 0.451 RESID 21 (K): -1.253 -0.250 -2.005 0.475 0.445 -0.711 RESID 22 (A): -2.116 0.383 -3.113 1.303 1.390 0.008 RESID 23 (F): -7.142 0.084 -1.292 -2.009 0.624 0.224 RESID 24 (V): -4.615 0.111 1.387 -0.057 -1.425 -0.081 RESID 25 (L): -2.927 -0.095 ----- 0.511 -0.735 -0.248 RESID 26 (D): 1.049 0.620 0.951 -1.496 2.463 0.413 RESID 27 (A): -0.377 0.070 0.095 1.017 1.029 -0.790 RESID 28 (D): -2.433 -0.224 -0.731 -1.379 -0.639 0.185 RESID 29 (N): -1.846 0.079 -0.415 -0.836 0.963 -0.390 RESID 30 (L): -1.468 0.123 ----- 1.074 1.213 -0.019 RESID 31 (I): -3.896 0.051 ----- -0.756 -1.271 0.087 RESID 32 (P): ----- 0.254 0.156 0.770 0.373 ----- RESID 33 (K): -4.944 0.010 -0.019 0.117 1.129 -0.273 RESID 34 (I): -4.478 0.294 -0.642 -1.414 0.628 0.056 RESID 35 (A): 3.789 0.169 ----- 0.759 0.809 1.426 RESID 36 (P): ----- 0.393 0.008 -0.528 -0.565 ----- RESID 37 (Q): -2.721 0.191 0.762 -0.764 -0.458 0.127 RESID 38 (A): 4.128 0.115 0.890 0.297 0.594 0.167 RESID 39 (V): 1.505 -0.237 -2.043 1.628 -1.876 0.341 RESID 40 (K): -0.740 0.230 0.611 -1.111 0.712 0.019 RESID 41 (C): -3.839 0.084 -1.813 -1.945 -0.188 -0.051 RESID 42 (A): -2.844 0.529 -0.158 -0.594 2.321 0.090 RESID 43 (E): -3.390 -0.072 ----- -0.233 0.498 -0.134 RESID 44 (I): ----- -0.446 0.092 1.364 -0.742 ----- RESID 45 (L): -0.737 0.225 0.636 -0.848 -0.473 0.485 RESID 46 (E): 3.163 0.146 -0.662 0.221 0.727 0.193 RESID 47 (G): 0.252 ----- -0.228 -1.064 ----- -0.159 RESID 48 (D): -5.979 0.409 1.144 -1.927 2.326 -0.504 RESID 49 (G): 7.871 ----- 0.980 0.107 ----- 0.185 RESID 50 (G): -0.264 ----- ----- 0.755 ----- 0.095 RESID 51 (P): ----- -0.262 -0.914 1.565 0.199 ----- RESID 52 (G): 0.461 ----- 0.022 -0.970 ----- 0.445 RESID 53 (T): 2.937 0.079 -0.695 2.010 0.285 0.473 RESID 54 (I): -1.512 0.670 0.107 1.114 1.311 -0.140 RESID 55 (K): 0.796 0.309 -1.588 -0.895 0.817 0.106 RESID 56 (K): -0.735 0.482 0.774 -0.914 -0.015 0.075 RESID 57 (I): 4.411 0.067 -0.225 0.061 -2.140 -0.076 RESID 58 (T): -0.822 0.170 0.650 -0.186 0.339 0.153 RESID 59 (F): 0.110 -0.115 0.801 0.825 -0.237 0.146 RESID 60 (G): -5.517 ----- -0.893 0.925 ----- -0.942 RESID 61 (E): -6.162 -0.022 ----- -1.806 0.954 -0.017 RESID 62 (G): 4.539 ----- ----- 1.566 ----- 1.326 RESID 66 (G): ----- ----- 5.644 0.969 ----- ----- RESID 67 (Y): -0.417 -0.004 1.975 -0.977 0.766 0.215 RESID 68 (V): -10.534 0.455 0.497 -1.714 0.534 0.124 RESID 69 (K): -5.409 0.505 0.636 0.789 0.997 -0.553 RESID 70 (H): 0.805 0.777 0.867 -3.598 2.491 0.504 RESID 71 (K): -0.033 -0.111 0.720 0.261 -0.772 -0.009 RESID 72 (I): 2.022 -0.417 -0.339 1.843 -1.429 0.649 RESID 73 (H): 1.749 0.461 1.223 -1.004 0.267 0.769 RESID 74 (S): -1.023 0.013 0.457 -0.292 0.691 0.521 RESID 75 (I): 5.642 -0.178 -0.427 2.432 -0.644 0.502 RESID 76 (D): 1.204 0.024 0.630 -1.111 0.171 0.025 RESID 77 (K): -0.476 0.212 -1.821 -2.235 0.253 0.166 RESID 78 (V): 2.047 0.112 0.614 -0.389 0.473 0.058 RESID 79 (N): 0.116 -0.143 -0.640 -0.211 1.252 -0.136 RESID 80 (H): 1.566 ----- 0.074 -0.165 0.616 0.119 RESID 81 (T): -4.318 0.626 0.103 -2.259 0.071 0.267 RESID 82 (Y): -3.599 0.633 0.580 -1.780 0.262 -0.364 RESID 83 (S): -1.004 0.575 0.796 0.066 0.591 1.086 RESID 84 (Y): -1.037 -0.132 -0.566 0.670 -0.621 -0.072 RESID 85 (S): 1.299 0.406 0.481 0.596 -1.106 -0.135 RESID 86 (L): 6.025 0.407 -0.101 1.050 -0.163 1.178 RESID 87 (I): -10.389 0.668 -0.307 -0.436 1.326 -0.885 RESID 88 (E): 3.565 0.008 -1.073 2.086 2.296 0.025 RESID 89 (G): 3.564 ----- -0.536 0.082 ----- 0.747 RESID 90 (D): -6.808 0.122 -0.531 0.176 0.915 0.180 RESID 91 (A): -0.798 0.037 -0.907 -0.944 0.418 -0.318 RESID 92 (L): 0.604 0.299 -1.342 -1.375 -1.821 -0.439 RESID 93 (S): 2.573 0.584 -1.206 -1.546 1.701 0.302 RESID 94 (E): -0.382 -0.008 0.335 1.581 -0.207 0.087 RESID 95 (N): -2.515 0.047 -0.989 0.832 -0.484 0.690 RESID 96 (I): -0.435 -0.130 ----- 0.064 -1.046 -0.009 RESID 97 (E): 0.973 0.245 ----- 1.072 1.961 -0.636 RESID 98 (K): ----- 0.409 -2.649 -1.524 1.814 ----- RESID 99 (I): 0.738 0.306 0.131 0.301 0.713 -0.278 RESID 100 (D): 1.035 0.255 0.348 0.158 0.649 0.350 RESID 101 (Y): -3.575 0.284 0.513 0.541 0.503 0.281 RESID 102 (E): -0.167 0.274 -0.165 0.532 -0.915 -0.111 RESID 103 (T): 5.825 0.324 -0.333 0.720 -0.002 0.186 RESID 104 (K): -0.274 0.315 0.191 -0.106 -0.380 0.842 RESID 105 (L): -2.717 0.578 -0.227 0.195 -1.088 -0.060 RESID 106 (V): -0.171 0.062 1.209 -0.922 -1.494 -0.098 RESID 107 (S): 1.752 -0.071 0.004 2.847 -0.984 0.502 RESID 108 (A): 0.863 -0.389 ----- 0.698 0.165 0.027 RESID 109 (P): ----- 0.072 ----- -1.103 0.300 ----- RESID 110 (H): ----- 0.301 -0.197 -0.951 -0.719 ----- RESID 111 (G): 2.652 ----- 0.065 0.101 ----- -0.027 RESID 112 (G): -1.197 ----- 0.942 -0.338 ----- -0.326 RESID 113 (T): 3.288 0.223 -0.334 0.830 1.206 0.992 RESID 114 (I): 0.198 0.032 -0.079 0.354 0.003 0.172 RESID 115 (I): 2.365 -0.335 0.161 1.264 -2.531 -0.082 RESID 116 (K): -1.082 0.009 0.629 0.275 -0.076 0.456 RESID 117 (T): -1.650 0.478 0.992 -0.366 0.393 0.352 RESID 118 (T): 3.155 -0.121 0.761 0.308 -0.281 0.718 RESID 119 (S): 1.316 0.461 0.579 -1.167 2.025 0.629 RESID 120 (K): -4.026 0.615 0.969 -0.272 -0.180 1.099 RESID 121 (Y): 4.631 ----- ----- 3.018 -0.951 1.699 RESID 122 (H): ----- ----- -0.170 ----- ----- ----- RESID 123 (T): 14.865 0.686 -0.525 0.344 -0.690 0.613 RESID 124 (K): 0.214 0.511 -1.094 -2.044 1.261 0.174 RESID 125 (G): 4.476 ----- 0.329 0.250 ----- 0.532 RESID 126 (D): 0.942 0.423 -1.588 -0.908 0.684 0.065 RESID 127 (V): 0.839 0.430 -2.163 -4.067 1.788 -0.863 RESID 128 (E): 7.786 -0.228 0.957 -0.928 1.058 0.230 RESID 129 (I): 2.188 -0.405 1.931 -1.089 -3.490 -0.794 RESID 130 (K): 5.252 -0.433 1.258 0.315 -1.662 0.276 RESID 131 (E): -0.771 -0.128 0.583 -0.837 -0.480 -0.302 RESID 132 (E): -0.033 -0.047 -0.194 0.409 -0.215 0.238 RESID 133 (H): -0.212 0.161 0.978 -0.392 1.674 -0.211 RESID 134 (V): 1.263 0.257 1.499 -0.805 1.006 -0.637 RESID 135 (K): 1.172 0.091 -0.260 -0.357 -0.180 0.064 RESID 136 (A): 0.750 0.202 1.315 0.046 -0.201 -0.009 RESID 137 (G): 0.042 ----- 1.043 0.042 ----- 0.110 RESID 138 (K): 3.119 0.237 0.126 -0.066 0.520 0.651 RESID 139 (E): -0.316 0.060 0.971 -0.002 0.148 0.476 RESID 140 (K): 0.690 0.180 0.151 -0.260 0.119 0.159 RESID 141 (A): 0.693 -0.205 -0.127 0.219 0.164 0.036 RESID 142 (A): -0.996 0.030 1.489 -0.087 0.105 0.012 RESID 143 (H): -1.217 0.096 -0.427 -0.758 0.756 -0.366 RESID 144 (L): -0.101 -0.153 0.070 0.581 -0.706 -0.118 RESID 145 (F): -3.114 -0.028 0.981 0.251 -1.205 -0.178 RESID 146 (K): 0.143 -0.027 -0.911 -0.551 0.058 0.391 RESID 147 (L): -0.551 -0.044 1.227 0.085 1.478 0.625 RESID 148 (I): 1.269 0.130 -0.914 -0.507 0.476 0.482 RESID 149 (E): 1.261 -0.224 -0.924 0.129 -0.049 1.055 RESID 150 (G): -2.857 ----- -0.164 0.665 ----- 0.402 RESID 151 (Y): -2.292 0.275 2.013 0.088 -2.265 -0.564 RESID 152 (L): 1.082 -0.084 1.911 0.126 -0.993 0.653 RESID 153 (K): 1.550 0.050 -0.035 0.354 -0.057 0.499 RESID 154 (D): -0.601 -0.508 -0.839 -0.602 ----- -0.296 RESID 155 (H): -1.537 0.128 ----- 1.766 -1.693 -0.157 DATA CS_STAT_INFO N RMS: 3.446 ppm Count: 139 Average Difference: 0.127 +/- 3.456 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 159 Average Difference: -0.143 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 131 Average Difference: -0.059 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 149 Average Difference: 0.087 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 135 Average Difference: -0.169 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 139 Average Difference: -0.136 +/- 0.483 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 121.675 -1.765 RESID 3 (V): HA 4.920 4.920 4.323 0.597 RESID 3 (V): CA 61.020 61.020 61.368 -0.348 RESID 3 (V): CB 34.130 34.130 32.965 1.165 RESID 3 (V): H 7.630 7.630 7.852 -0.222 RESID 4 (Y): N 119.930 119.930 123.702 -3.772 RESID 4 (Y): HA 4.670 4.670 4.785 -0.115 RESID 4 (Y): C 174.670 174.670 175.616 -0.946 RESID 4 (Y): CA 57.470 57.470 56.857 0.613 RESID 4 (Y): CB 41.270 41.270 41.031 0.239 RESID 4 (Y): H 8.660 8.660 8.325 0.335 RESID 5 (T): N 119.930 119.930 118.128 1.802 RESID 5 (T): HA 5.290 5.290 4.767 0.523 RESID 5 (T): C 173.180 173.180 173.439 -0.259 RESID 5 (T): CA 61.780 61.780 61.840 -0.060 RESID 5 (T): CB 70.360 70.360 69.908 0.452 RESID 5 (T): H 8.230 8.230 8.439 -0.209 RESID 6 (Y): N 125.060 125.060 126.687 -1.627 RESID 6 (Y): HA 5.290 5.290 4.780 0.510 RESID 6 (Y): C 174.380 174.380 173.341 1.039 RESID 6 (Y): CA 57.110 57.110 56.892 0.218 RESID 6 (Y): CB 41.850 41.850 42.151 -0.301 RESID 6 (Y): H 9.210 9.210 8.533 0.677 RESID 7 (E): N 122.360 122.360 127.187 -4.827 RESID 7 (E): HA 5.360 5.360 4.645 0.715 RESID 7 (E): C 175.390 175.390 174.499 0.891 RESID 7 (E): CA 54.980 54.980 54.670 0.310 RESID 7 (E): CB 33.050 33.050 32.083 0.967 RESID 7 (E): H 8.830 8.830 7.970 0.860 RESID 8 (N): N 119.960 119.960 124.506 -4.546 RESID 8 (N): HA 5.100 5.100 5.059 0.041 RESID 8 (N): CA 52.620 52.620 52.095 0.525 RESID 8 (N): CB 43.210 43.210 41.412 1.798 RESID 8 (N): H 8.800 8.800 9.229 -0.429 RESID 9 (E): N 121.420 121.420 124.184 -2.764 RESID 9 (E): HA 5.600 5.600 4.764 0.836 RESID 9 (E): C 174.590 174.590 175.111 -0.521 RESID 9 (E): CA 54.770 54.770 55.724 -0.953 RESID 9 (E): CB 33.750 33.750 31.693 2.057 RESID 9 (E): H 8.330 8.330 8.724 -0.394 RESID 10 (F): N 121.240 121.240 126.004 -4.764 RESID 10 (F): HA 5.020 5.020 4.908 0.112 RESID 10 (F): C 173.880 173.880 173.028 0.852 RESID 10 (F): CA 55.550 55.550 57.205 -1.655 RESID 10 (F): CB 41.470 41.470 43.431 -1.961 RESID 10 (F): H 8.760 8.760 8.730 0.030 RESID 11 (T): N 113.110 113.110 115.584 -2.474 RESID 11 (T): HA 5.170 5.170 5.010 0.160 RESID 11 (T): C 173.530 173.530 173.161 0.369 RESID 11 (T): CA 60.940 60.940 59.703 1.237 RESID 11 (T): CB 71.260 71.260 71.312 -0.052 RESID 11 (T): H 8.470 8.470 7.148 1.322 RESID 12 (S): N 115.490 115.490 116.648 -1.158 RESID 12 (S): C 173.530 173.530 172.735 0.795 RESID 12 (S): CA 56.460 56.460 56.722 -0.262 RESID 12 (S): CB 66.320 66.320 65.554 0.766 RESID 12 (S): H 8.870 8.870 8.823 0.047 RESID 13 (D): N 126.650 126.650 121.341 5.309 RESID 13 (D): HA 4.740 4.740 4.704 0.036 RESID 13 (D): C 174.520 174.520 176.324 -1.804 RESID 13 (D): CA 55.030 55.030 54.016 1.014 RESID 13 (D): CB 41.000 41.000 41.397 -0.397 RESID 13 (D): H 9.060 9.060 8.618 0.442 RESID 14 (I): N 123.580 123.580 115.658 7.922 RESID 14 (I): HA 4.350 4.350 3.973 0.377 RESID 14 (I): CA 57.390 57.390 61.443 -4.053 RESID 14 (I): CB 37.340 37.340 37.328 0.012 RESID 14 (I): H 8.470 8.470 8.235 0.235 RESID 15 (P): HA 4.440 4.440 4.684 -0.244 RESID 15 (P): C 177.130 177.130 177.816 -0.686 RESID 15 (P): CA 63.070 63.070 62.707 0.363 RESID 15 (P): CB 33.450 33.450 32.474 0.976 RESID 16 (A): N 126.780 126.780 126.451 0.329 RESID 16 (A): HA 4.000 4.000 4.011 -0.011 RESID 16 (A): CA 57.100 57.100 57.176 -0.076 RESID 16 (A): CB 16.300 16.300 16.128 0.172 RESID 16 (A): H 8.570 8.570 8.410 0.160 RESID 17 (P): HA 3.900 3.900 4.412 -0.512 RESID 17 (P): C 179.610 179.610 179.222 0.388 RESID 17 (P): CA 66.010 66.010 65.541 0.469 RESID 17 (P): CB 30.900 30.900 31.259 -0.359 RESID 18 (K): N 116.630 116.630 118.761 -2.131 RESID 18 (K): HA 4.140 4.140 4.177 -0.037 RESID 18 (K): CA 59.270 59.270 59.523 -0.253 RESID 18 (K): CB 32.320 32.320 31.860 0.459 RESID 18 (K): H 6.710 6.710 8.084 -1.374 RESID 19 (L): N 118.930 118.930 120.829 -1.899 RESID 19 (L): HA 3.840 3.840 4.253 -0.413 RESID 19 (L): C 178.380 178.380 178.170 0.210 RESID 19 (L): CA 57.430 57.430 56.922 0.507 RESID 19 (L): CB 42.090 42.090 41.926 0.164 RESID 19 (L): H 7.950 7.950 8.251 -0.301 RESID 20 (F): N 118.660 118.660 119.852 -1.192 RESID 20 (F): HA 3.850 3.850 4.113 -0.263 RESID 20 (F): C 177.680 177.680 177.336 0.344 RESID 20 (F): CA 62.880 62.880 61.950 0.930 RESID 20 (F): CB 39.420 39.420 39.237 0.183 RESID 20 (F): H 9.040 9.040 8.659 0.381 RESID 21 (K): N 118.430 118.430 120.068 -1.638 RESID 21 (K): HA 3.770 3.770 4.023 -0.253 RESID 21 (K): C 176.400 176.400 178.181 -1.781 RESID 21 (K): CA 60.160 60.160 59.641 0.519 RESID 21 (K): CB 33.000 33.000 32.672 0.328 RESID 21 (K): H 7.630 7.630 8.095 -0.465 RESID 22 (A): N 118.710 118.710 119.311 -0.601 RESID 22 (A): HA 4.770 4.770 4.395 0.375 RESID 22 (A): C 175.450 175.450 178.116 -2.666 RESID 22 (A): CA 55.540 55.540 53.665 1.875 RESID 22 (A): CB 20.200 20.200 18.426 1.774 RESID 22 (A): H 7.390 7.390 7.591 -0.201 RESID 23 (F): N 109.720 109.720 117.140 -7.420 RESID 23 (F): HA 4.240 4.240 4.288 -0.048 RESID 23 (F): C 174.130 174.130 175.238 -1.108 RESID 23 (F): CA 58.320 58.320 59.826 -1.506 RESID 23 (F): CB 40.440 40.440 41.128 -0.688 RESID 23 (F): H 8.400 8.400 7.544 0.856 RESID 24 (V): N 113.250 113.250 113.864 -0.614 RESID 24 (V): HA 3.320 3.320 3.398 -0.078 RESID 24 (V): C 177.660 177.660 176.622 1.038 RESID 24 (V): CA 63.500 63.500 63.574 -0.074 RESID 24 (V): CB 30.880 30.880 32.548 -1.668 RESID 24 (V): H 7.220 7.220 7.332 -0.112 RESID 25 (L): N 116.250 116.250 119.657 -3.407 RESID 25 (L): HA 3.890 3.890 4.071 -0.181 RESID 25 (L): CA 57.910 57.910 57.816 0.094 RESID 25 (L): CB 41.000 41.000 42.014 -1.014 RESID 25 (L): H 7.180 7.180 7.521 -0.341 RESID 26 (D): N 117.160 117.160 115.967 1.193 RESID 26 (D): HA 5.300 5.300 4.729 0.572 RESID 26 (D): C 177.300 177.300 176.406 0.894 RESID 26 (D): CA 53.170 53.170 54.416 -1.246 RESID 26 (D): CB 42.920 42.920 40.811 2.109 RESID 26 (D): H 8.070 8.070 7.654 0.416 RESID 27 (A): N 123.040 123.040 123.097 -0.057 RESID 27 (A): HA 3.760 3.760 3.747 0.013 RESID 27 (A): C 178.900 178.900 178.968 -0.068 RESID 27 (A): CA 56.040 56.040 54.685 1.355 RESID 27 (A): CB 19.430 19.430 18.470 0.960 RESID 27 (A): H 6.360 6.360 6.902 -0.542 RESID 28 (D): N 115.060 115.060 118.213 -3.153 RESID 28 (D): HA 3.980 3.980 4.188 -0.208 RESID 28 (D): C 175.850 175.850 176.797 -0.947 RESID 28 (D): CA 55.540 55.540 57.081 -1.541 RESID 28 (D): CB 39.640 39.640 40.230 -0.590 RESID 28 (D): H 8.290 8.290 8.291 -0.001 RESID 29 (N): N 113.110 113.110 115.588 -2.478 RESID 29 (N): HA 4.730 4.730 4.658 0.072 RESID 29 (N): C 176.430 176.430 177.236 -0.806 RESID 29 (N): CA 53.610 53.610 54.044 -0.434 RESID 29 (N): CB 40.260 40.260 39.017 1.243 RESID 29 (N): H 7.360 7.360 7.872 -0.512 RESID 30 (L): N 120.630 120.630 122.657 -2.027 RESID 30 (L): HA 4.020 4.020 3.786 0.234 RESID 30 (L): CA 57.800 57.800 57.857 -0.057 RESID 30 (L): CB 42.780 42.780 41.618 1.162 RESID 30 (L): H 8.320 8.320 8.536 -0.216 RESID 31 (I): N 116.170 116.170 119.538 -3.368 RESID 31 (I): HA 3.650 3.650 3.538 0.112 RESID 31 (I): CA 66.800 66.800 67.493 -0.693 RESID 31 (I): CB 33.910 33.910 35.153 -1.242 RESID 31 (I): H 8.140 8.140 7.977 0.163 RESID 32 (P): HA 4.520 4.520 4.198 0.322 RESID 32 (P): C 177.680 177.680 177.919 -0.239 RESID 32 (P): CA 65.520 65.520 64.635 0.885 RESID 32 (P): CB 31.520 31.520 31.244 0.276 RESID 33 (K): N 112.410 112.410 118.358 -5.948 RESID 33 (K): HA 4.150 4.150 4.073 0.077 RESID 33 (K): C 178.220 178.220 178.909 -0.689 RESID 33 (K): CA 58.290 58.290 58.351 -0.061 RESID 33 (K): CB 32.910 32.910 32.135 0.775 RESID 33 (K): H 6.880 6.880 7.559 -0.679 RESID 34 (I): N 112.260 112.260 117.007 -4.747 RESID 34 (I): HA 4.320 4.320 3.849 0.471 RESID 34 (I): C 175.920 175.920 176.402 -0.482 RESID 34 (I): CA 61.820 61.820 63.117 -1.297 RESID 34 (I): CB 39.350 39.350 38.367 0.983 RESID 34 (I): H 7.560 7.560 7.761 -0.201 RESID 35 (A): N 124.420 124.420 121.496 2.924 RESID 35 (A): HA 4.970 4.970 4.821 0.149 RESID 35 (A): CA 50.360 50.360 49.879 0.481 RESID 35 (A): CB 19.260 19.260 19.282 -0.021 RESID 35 (A): H 8.820 8.820 7.358 1.462 RESID 36 (P): HA 4.730 4.730 4.271 0.459 RESID 36 (P): C 177.890 177.890 177.652 0.238 RESID 36 (P): CA 64.240 64.240 64.789 -0.549 RESID 36 (P): CB 31.680 31.680 32.411 -0.731 RESID 37 (Q): N 115.580 115.580 117.785 -2.205 RESID 37 (Q): HA 4.250 4.250 4.068 0.182 RESID 37 (Q): C 177.740 177.740 177.314 0.426 RESID 37 (Q): CA 57.310 57.310 58.077 -0.767 RESID 37 (Q): CB 27.520 27.520 28.052 -0.532 RESID 37 (Q): H 8.660 8.660 8.545 0.115 RESID 38 (A): N 123.250 123.250 119.870 3.380 RESID 38 (A): HA 4.390 4.390 4.426 -0.036 RESID 38 (A): C 177.850 177.850 177.106 0.744 RESID 38 (A): CA 53.500 53.500 53.458 0.042 RESID 38 (A): CB 19.830 19.830 19.195 0.635 RESID 38 (A): H 8.030 8.030 8.106 -0.076 RESID 39 (V): N 117.330 117.330 111.014 6.316 RESID 39 (V): HA 4.130 4.130 4.478 -0.348 RESID 39 (V): C 172.750 172.750 174.593 -1.843 RESID 39 (V): CA 62.450 62.450 59.036 3.414 RESID 39 (V): CB 32.630 32.630 33.823 -1.193 RESID 39 (V): H 7.660 7.660 7.228 0.432 RESID 40 (K): N 125.270 125.270 123.102 2.168 RESID 40 (K): HA 4.460 4.460 4.157 0.303 RESID 40 (K): C 177.240 177.240 176.366 0.874 RESID 40 (K): CA 57.450 57.450 58.840 -1.390 RESID 40 (K): CB 34.000 34.000 33.410 0.590 RESID 40 (K): H 8.910 8.910 8.813 0.097 RESID 41 (C): N 112.210 112.210 113.805 -1.595 RESID 41 (C): HA 4.560 4.560 4.505 0.055 RESID 41 (C): C 170.900 170.900 172.719 -1.819 RESID 41 (C): CA 57.020 57.020 57.749 -0.729 RESID 41 (C): CB 29.800 29.800 29.898 -0.098 RESID 41 (C): H 7.680 7.680 7.464 0.216 RESID 42 (A): N 125.620 125.620 126.709 -1.089 RESID 42 (A): HA 5.220 5.220 4.560 0.660 RESID 42 (A): C 175.690 175.690 176.344 -0.654 RESID 42 (A): CA 50.980 50.980 51.254 -0.274 RESID 42 (A): CB 22.000 22.000 19.182 2.818 RESID 42 (A): H 8.700 8.700 8.595 0.105 RESID 43 (E): N 120.730 120.730 124.816 -4.086 RESID 43 (E): HA 4.660 4.660 4.641 0.019 RESID 43 (E): CA 54.370 54.370 54.459 -0.089 RESID 43 (E): CB 34.120 34.120 33.054 1.066 RESID 43 (E): H 8.810 8.810 8.275 0.535 RESID 44 (I): HA 4.040 4.040 4.451 -0.411 RESID 44 (I): C 176.190 176.190 176.004 0.186 RESID 44 (I): CA 61.990 61.990 60.576 1.414 RESID 44 (I): CB 37.780 37.780 38.516 -0.736 RESID 45 (L): N 129.030 129.030 129.631 -0.601 RESID 45 (L): HA 4.450 4.450 4.240 0.210 RESID 45 (L): C 177.270 177.270 176.625 0.645 RESID 45 (L): CA 56.010 56.010 56.635 -0.625 RESID 45 (L): CB 42.480 42.480 43.053 -0.573 RESID 45 (L): H 9.090 9.090 8.843 0.247 RESID 46 (E): N 116.640 116.640 113.614 3.026 RESID 46 (E): HA 4.610 4.610 4.460 0.150 RESID 46 (E): C 174.840 174.840 175.453 -0.613 RESID 46 (E): CA 55.610 55.610 55.422 0.188 RESID 46 (E): CB 33.570 33.570 32.866 0.704 RESID 46 (E): H 7.700 7.700 7.498 0.202 RESID 47 (G): N 110.230 110.230 110.300 -0.070 RESID 47 (G): C 173.630 173.630 173.837 -0.207 RESID 47 (G): CA 44.680 44.680 45.679 -0.999 RESID 47 (G): H 8.620 8.620 8.779 -0.159 RESID 48 (D): N 115.220 115.220 120.821 -5.601 RESID 48 (D): HA 4.770 4.770 4.357 0.413 RESID 48 (D): C 177.340 177.340 176.000 1.340 RESID 48 (D): CA 52.920 52.920 54.795 -1.875 RESID 48 (D): CB 41.680 41.680 39.304 2.376 RESID 48 (D): H 7.960 7.960 8.447 -0.487 RESID 49 (G): N 110.900 110.900 101.865 9.035 RESID 49 (G): C 174.750 174.750 174.254 0.496 RESID 49 (G): CA 45.310 45.310 45.191 0.120 RESID 49 (G): H 8.750 8.750 8.466 0.284 RESID 50 (G): N 107.020 107.020 108.125 -1.105 RESID 50 (G): CA 43.600 43.600 42.750 0.850 RESID 50 (G): H 8.300 8.300 8.239 0.061 RESID 51 (P): HA 3.960 3.960 4.215 -0.255 RESID 51 (P): C 176.780 176.780 177.699 -0.919 RESID 51 (P): CA 65.000 65.000 63.367 1.633 RESID 51 (P): CB 31.870 31.870 31.703 0.167 RESID 52 (G): N 114.320 114.320 113.847 0.473 RESID 52 (G): C 174.170 174.170 174.142 0.028 RESID 52 (G): CA 44.680 44.680 45.619 -0.939 RESID 52 (G): H 9.240 9.240 8.965 0.275 RESID 53 (T): N 118.900 118.900 116.274 2.626 RESID 53 (T): HA 4.660 4.660 4.692 -0.032 RESID 53 (T): C 173.510 173.510 174.128 -0.618 RESID 53 (T): CA 64.580 64.580 63.716 0.864 RESID 53 (T): CB 70.070 70.070 70.343 -0.272 RESID 53 (T): H 7.910 7.910 7.385 0.525 RESID 54 (I): N 124.830 124.830 125.512 -0.682 RESID 54 (I): HA 5.310 5.310 4.750 0.560 RESID 54 (I): C 175.260 175.260 174.928 0.332 RESID 54 (I): CA 59.870 59.870 58.835 1.035 RESID 54 (I): CB 39.450 39.450 38.505 0.945 RESID 54 (I): H 8.550 8.550 8.521 0.029 RESID 55 (K): N 126.970 126.970 125.300 1.670 RESID 55 (K): HA 5.300 5.300 5.255 0.045 RESID 55 (K): C 173.950 173.950 175.105 -1.155 RESID 55 (K): CA 53.830 53.830 54.405 -0.575 RESID 55 (K): CB 36.730 36.730 36.580 0.150 RESID 55 (K): H 9.400 9.400 9.241 0.159 RESID 56 (K): N 124.220 124.220 124.198 0.022 RESID 56 (K): HA 5.280 5.280 4.711 0.569 RESID 56 (K): C 175.230 175.230 174.351 0.879 RESID 56 (K): CA 54.790 54.790 55.376 -0.586 RESID 56 (K): CB 36.060 36.060 36.013 0.047 RESID 56 (K): H 9.360 9.360 8.985 0.375 RESID 57 (I): N 132.380 132.380 127.672 4.708 RESID 57 (I): HA 4.640 4.640 4.278 0.362 RESID 57 (I): C 174.840 174.840 174.667 0.173 RESID 57 (I): CA 60.480 60.480 59.878 0.602 RESID 57 (I): CB 39.270 39.270 40.621 -1.351 RESID 57 (I): H 9.240 9.240 8.937 0.303 RESID 58 (T): N 122.310 122.310 122.264 0.046 RESID 58 (T): HA 5.180 5.180 4.618 0.562 RESID 58 (T): C 174.260 174.260 173.299 0.961 RESID 58 (T): CA 61.720 61.720 62.182 -0.462 RESID 58 (T): CB 70.640 70.640 70.042 0.598 RESID 58 (T): H 8.720 8.720 8.197 0.523 RESID 59 (F): N 124.570 124.570 125.902 -1.332 RESID 59 (F): HA 5.020 5.020 5.000 0.020 RESID 59 (F): C 174.510 174.510 176.114 -1.604 RESID 59 (F): CA 56.450 56.450 57.330 -0.880 RESID 59 (F): CB 41.010 41.010 40.805 0.205 RESID 59 (F): H 8.570 8.570 9.052 -0.482 RESID 60 (G): N 104.600 104.600 111.920 -7.320 RESID 60 (G): C 173.500 173.500 174.684 -1.184 RESID 60 (G): CA 44.830 44.830 45.007 -0.177 RESID 60 (G): H 7.800 7.800 8.454 -0.654 RESID 61 (E): N 119.400 119.400 121.702 -2.302 RESID 61 (E): HA 4.110 4.110 4.133 -0.023 RESID 61 (E): CA 56.800 56.800 57.720 -0.920 RESID 61 (E): CB 30.940 30.940 29.647 1.293 RESID 61 (E): H 8.290 8.290 8.864 -0.574 RESID 62 (G): N 110.940 110.940 105.949 4.991 RESID 62 (G): CA 46.200 46.200 45.348 0.852 RESID 62 (G): H 8.870 8.870 8.714 0.156 RESID 66 (G): C 176.930 176.930 171.735 5.195 RESID 66 (G): CA 45.080 45.080 45.100 -0.020 RESID 67 (Y): N 115.490 115.490 121.113 -5.623 RESID 67 (Y): HA 5.580 5.580 5.723 -0.143 RESID 67 (Y): C 175.470 175.470 173.546 1.924 RESID 67 (Y): CA 55.920 55.920 55.747 0.173 RESID 67 (Y): CB 41.720 41.720 41.857 -0.137 RESID 67 (Y): H 8.110 8.110 7.681 0.429 RESID 68 (V): N 111.980 111.980 115.722 -3.742 RESID 68 (V): HA 5.020 5.020 4.767 0.253 RESID 68 (V): C 175.480 175.480 174.512 0.968 RESID 68 (V): CA 59.500 59.500 59.857 -0.357 RESID 68 (V): CB 36.460 36.460 35.704 0.756 RESID 68 (V): H 8.840 8.840 8.830 0.010 RESID 69 (K): N 118.430 118.430 124.327 -5.897 RESID 69 (K): HA 5.700 5.700 5.140 0.560 RESID 69 (K): C 175.740 175.740 175.979 -0.239 RESID 69 (K): CA 55.370 55.370 54.833 0.537 RESID 69 (K): CB 36.580 36.580 35.178 1.402 RESID 69 (K): H 8.590 8.590 9.166 -0.576 RESID 70 (H): N 122.590 122.590 121.796 0.794 RESID 70 (H): HA 6.190 6.190 5.260 0.930 RESID 70 (H): C 174.590 174.590 173.671 0.919 RESID 70 (H): CA 51.840 51.840 54.879 -3.039 RESID 70 (H): CB 36.010 36.010 33.462 2.548 RESID 70 (H): H 9.160 9.160 9.010 0.150 RESID 71 (K): N 122.760 122.760 123.359 -0.599 RESID 71 (K): HA 5.490 5.490 5.569 -0.079 RESID 71 (K): C 175.500 175.500 174.709 0.791 RESID 71 (K): CA 54.040 54.040 53.943 0.097 RESID 71 (K): CB 35.870 35.870 36.651 -0.781 RESID 71 (K): H 9.460 9.460 9.336 0.124 RESID 72 (I): N 127.870 127.870 126.092 1.778 RESID 72 (I): HA 3.880 3.880 4.258 -0.378 RESID 72 (I): C 175.430 175.430 175.720 -0.290 RESID 72 (I): CA 62.400 62.400 60.492 1.908 RESID 72 (I): CB 38.040 38.040 39.729 -1.689 RESID 72 (I): H 9.320 9.320 8.578 0.742 RESID 73 (H): N 127.690 127.690 125.953 1.737 RESID 73 (H): HA 5.120 5.120 4.651 0.469 RESID 73 (H): C 176.240 176.240 174.795 1.445 RESID 73 (H): CA 56.970 56.970 57.964 -0.994 RESID 73 (H): CB 31.940 31.940 31.503 0.437 RESID 73 (H): H 9.080 9.080 8.321 0.759 RESID 74 (S): N 110.900 110.900 112.214 -1.314 RESID 74 (S): HA 4.760 4.760 4.628 0.132 RESID 74 (S): C 172.620 172.620 172.213 0.407 RESID 74 (S): CA 57.880 57.880 57.785 0.095 RESID 74 (S): CB 66.790 66.790 64.610 2.180 RESID 74 (S): H 8.180 8.180 7.596 0.584 RESID 75 (I): N 123.780 123.780 118.926 4.854 RESID 75 (I): HA 4.680 4.680 5.050 -0.370 RESID 75 (I): C 174.010 174.010 174.308 -0.298 RESID 75 (I): CA 62.140 62.140 59.411 2.729 RESID 75 (I): CB 41.310 41.310 41.774 -0.464 RESID 75 (I): H 8.730 8.730 8.376 0.354 RESID 76 (D): N 127.280 127.280 126.311 0.969 RESID 76 (D): HA 5.080 5.080 5.060 0.020 RESID 76 (D): C 176.680 176.680 176.009 0.671 RESID 76 (D): CA 52.130 52.130 53.053 -0.923 RESID 76 (D): CB 41.550 41.550 41.358 0.192 RESID 76 (D): H 9.110 9.110 9.109 0.001 RESID 77 (K): N 122.400 122.400 123.041 -0.641 RESID 77 (K): HA 3.980 3.980 3.694 0.286 RESID 77 (K): C 175.980 175.980 177.314 -1.334 RESID 77 (K): CA 57.420 57.420 59.709 -2.289 RESID 77 (K): CB 32.780 32.780 32.399 0.381 RESID 77 (K): H 8.890 8.890 8.630 0.260 RESID 78 (V): N 119.300 119.300 116.542 2.758 RESID 78 (V): HA 3.660 3.660 3.585 0.075 RESID 78 (V): C 176.290 176.290 176.164 0.126 RESID 78 (V): CA 64.420 64.420 64.836 -0.416 RESID 78 (V): CB 32.100 32.100 31.830 0.270 RESID 78 (V): H 8.110 8.110 8.061 0.049 RESID 79 (N): N 114.400 114.400 115.435 -1.035 RESID 79 (N): HA 4.480 4.480 4.641 -0.161 RESID 79 (N): C 173.670 173.670 174.627 -0.957 RESID 79 (N): CA 52.540 52.540 53.012 -0.472 RESID 79 (N): CB 39.090 39.090 38.041 1.049 RESID 79 (N): H 7.700 7.700 7.800 -0.100 RESID 80 (H): N 115.530 115.530 113.841 1.689 RESID 80 (H): C 173.450 173.450 172.936 0.514 RESID 80 (H): CA 56.530 56.530 56.846 -0.316 RESID 80 (H): CB 27.200 27.200 26.348 0.852 RESID 80 (H): H 6.980 6.980 7.363 -0.383 RESID 81 (T): N 109.600 109.600 113.706 -4.106 RESID 81 (T): HA 5.730 5.730 4.962 0.768 RESID 81 (T): C 172.980 172.980 172.854 0.126 RESID 81 (T): CA 60.190 60.190 62.375 -2.185 RESID 81 (T): CB 71.740 71.740 72.021 -0.281 RESID 81 (T): H 7.990 7.990 7.687 0.303 RESID 82 (Y): N 125.000 125.000 128.764 -3.764 RESID 82 (Y): HA 5.700 5.700 5.080 0.620 RESID 82 (Y): C 173.600 173.600 173.335 0.265 RESID 82 (Y): CA 55.330 55.330 56.950 -1.620 RESID 82 (Y): CB 42.810 42.810 42.095 0.715 RESID 82 (Y): H 9.300 9.300 9.266 0.034 RESID 83 (S): N 121.820 121.820 123.957 -2.137 RESID 83 (S): HA 5.670 5.670 5.009 0.661 RESID 83 (S): C 173.490 173.490 172.798 0.692 RESID 83 (S): CA 56.420 56.420 57.501 -1.081 RESID 83 (S): CB 65.520 65.520 65.423 0.097 RESID 83 (S): H 9.090 9.090 8.092 0.998 RESID 84 (Y): N 122.970 122.970 121.745 1.225 RESID 84 (Y): HA 5.230 5.230 5.093 0.137 RESID 84 (Y): C 172.530 172.530 173.011 -0.481 RESID 84 (Y): CA 56.420 56.420 56.280 0.140 RESID 84 (Y): CB 40.950 40.950 41.665 -0.715 RESID 84 (Y): H 8.790 8.790 9.120 -0.330 RESID 85 (S): N 114.200 114.200 113.502 0.698 RESID 85 (S): HA 5.700 5.700 5.257 0.443 RESID 85 (S): C 173.180 173.180 172.493 0.687 RESID 85 (S): CA 57.510 57.510 56.891 0.619 RESID 85 (S): CB 65.940 65.940 67.120 -1.180 RESID 85 (S): H 9.350 9.350 9.408 -0.058 RESID 86 (L): N 128.880 128.880 122.703 6.177 RESID 86 (L): HA 5.230 5.230 5.028 0.202 RESID 86 (L): C 176.230 176.230 176.305 -0.075 RESID 86 (L): CA 55.590 55.590 53.986 1.604 RESID 86 (L): CB 44.150 44.150 44.618 -0.468 RESID 86 (L): H 9.900 9.900 9.055 0.845 RESID 87 (I): N 115.900 115.900 126.655 -10.755 RESID 87 (I): HA 4.930 4.930 4.199 0.731 RESID 87 (I): C 176.080 176.080 176.269 -0.189 RESID 87 (I): CA 61.270 61.270 61.309 -0.040 RESID 87 (I): CB 39.830 39.830 38.459 1.371 RESID 87 (I): H 8.180 8.180 8.982 -0.802 RESID 88 (E): N 121.920 121.920 117.328 4.592 RESID 88 (E): HA 4.510 4.510 4.549 -0.039 RESID 88 (E): C 174.020 174.020 174.992 -0.972 RESID 88 (E): CA 57.040 57.040 54.806 2.235 RESID 88 (E): CB 34.970 34.970 32.882 2.088 RESID 88 (E): H 7.650 7.650 7.906 -0.256 RESID 89 (G): N 111.650 111.650 108.723 2.927 RESID 89 (G): C 173.800 173.800 173.189 0.611 RESID 89 (G): CA 44.950 44.950 44.306 0.644 RESID 89 (G): H 8.830 8.830 7.985 0.845 RESID 90 (D): N 119.650 119.650 120.980 -1.330 RESID 90 (D): HA 4.360 4.360 4.218 0.142 RESID 90 (D): C 176.570 176.570 178.454 -1.884 RESID 90 (D): CA 57.040 57.040 57.584 -0.544 RESID 90 (D): CB 41.280 41.280 40.592 0.688 RESID 90 (D): H 8.430 8.430 8.596 -0.166 RESID 91 (A): N 118.530 118.530 120.143 -1.613 RESID 91 (A): HA 4.240 4.240 4.213 0.027 RESID 91 (A): C 177.740 177.740 178.665 -0.925 RESID 91 (A): CA 53.210 53.210 54.424 -1.214 RESID 91 (A): CB 19.310 19.310 18.496 0.814 RESID 91 (A): H 7.810 7.810 8.528 -0.718 RESID 92 (L): N 117.330 117.330 117.986 -0.656 RESID 92 (L): HA 4.460 4.460 4.442 0.018 RESID 92 (L): C 176.210 176.210 177.120 -0.910 RESID 92 (L): CA 54.020 54.020 55.587 -1.567 RESID 92 (L): CB 40.210 40.210 42.639 -2.429 RESID 92 (L): H 7.600 7.600 7.460 0.140 RESID 93 (S): N 115.780 115.780 112.623 3.157 RESID 93 (S): HA 4.620 4.620 4.045 0.575 RESID 93 (S): C 173.970 173.970 175.801 -1.831 RESID 93 (S): CA 57.730 57.730 59.718 -1.988 RESID 93 (S): CB 64.920 64.920 63.317 1.603 RESID 93 (S): H 7.910 7.910 7.992 -0.082 RESID 94 (E): N 119.400 119.400 121.030 -1.630 RESID 94 (E): HA 4.160 4.160 4.272 -0.112 RESID 94 (E): C 176.570 176.570 177.348 -0.778 RESID 94 (E): CA 58.700 58.700 58.804 -0.104 RESID 94 (E): CB 29.210 29.210 29.444 -0.234 RESID 94 (E): H 8.850 8.850 8.890 -0.040 RESID 95 (N): N 113.460 113.460 116.197 -2.737 RESID 95 (N): HA 4.800 4.800 4.647 0.153 RESID 95 (N): C 174.070 174.070 174.944 -0.874 RESID 95 (N): CA 54.120 54.120 55.748 -1.629 RESID 95 (N): CB 39.350 39.350 39.394 -0.044 RESID 95 (N): H 8.290 8.290 8.147 0.143 RESID 96 (I): N 120.610 120.610 113.065 7.545 RESID 96 (I): HA 4.190 4.190 4.558 -0.368 RESID 96 (I): CA 60.930 60.930 61.089 -0.159 RESID 96 (I): CB 38.870 38.870 40.255 -1.385 RESID 96 (I): H 7.770 7.770 7.545 0.225 RESID 97 (E): N 126.670 126.670 126.712 -0.042 RESID 97 (E): HA 4.790 4.790 4.662 0.128 RESID 97 (E): CA 56.200 56.200 55.453 0.747 RESID 97 (E): CB 32.950 32.950 31.090 1.860 RESID 97 (E): H 8.460 8.460 8.518 -0.058 RESID 98 (K): HA 4.710 4.710 4.483 0.227 RESID 98 (K): C 173.650 173.650 174.109 -0.459 RESID 98 (K): CA 55.970 55.970 56.865 -0.895 RESID 98 (K): CB 34.800 34.800 34.060 0.739 RESID 99 (I): N 120.290 120.290 126.134 -5.844 RESID 99 (I): HA 4.790 4.790 4.786 0.004 RESID 99 (I): C 174.690 174.690 173.997 0.693 RESID 99 (I): CA 60.300 60.300 59.556 0.744 RESID 99 (I): CB 41.550 41.550 40.737 0.813 RESID 99 (I): H 7.720 7.720 8.177 -0.457 RESID 100 (D): N 126.970 126.970 127.560 -0.590 RESID 100 (D): HA 5.100 5.100 4.785 0.315 RESID 100 (D): C 174.490 174.490 174.060 0.430 RESID 100 (D): CA 52.630 52.630 53.163 -0.533 RESID 100 (D): CB 42.850 42.850 42.543 0.307 RESID 100 (D): H 9.220 9.220 8.000 1.220 RESID 101 (Y): N 120.640 120.640 124.288 -3.648 RESID 101 (Y): HA 5.280 5.280 5.121 0.159 RESID 101 (Y): C 175.740 175.740 175.278 0.462 RESID 101 (Y): CA 56.980 56.980 56.291 0.689 RESID 101 (Y): CB 41.640 41.640 40.612 1.028 RESID 101 (Y): H 9.140 9.140 8.799 0.341 RESID 102 (E): N 122.040 122.040 122.935 -0.895 RESID 102 (E): HA 5.130 5.130 4.793 0.337 RESID 102 (E): C 175.360 175.360 175.284 0.076 RESID 102 (E): CA 55.870 55.870 55.272 0.598 RESID 102 (E): CB 33.070 33.070 33.574 -0.504 RESID 102 (E): H 8.670 8.670 8.901 -0.231 RESID 103 (T): N 125.840 125.840 120.168 5.672 RESID 103 (T): HA 5.580 5.580 5.273 0.307 RESID 103 (T): C 172.780 172.780 173.424 -0.644 RESID 103 (T): CA 62.150 62.150 61.187 0.963 RESID 103 (T): CB 71.750 71.750 71.197 0.553 RESID 103 (T): H 9.550 9.550 9.118 0.432 RESID 104 (K): N 126.990 126.990 127.407 -0.417 RESID 104 (K): HA 5.240 5.240 4.760 0.480 RESID 104 (K): C 174.300 174.300 174.243 0.057 RESID 104 (K): CA 55.330 55.330 55.165 0.165 RESID 104 (K): CB 35.940 35.940 35.601 0.339 RESID 104 (K): H 9.430 9.430 8.771 0.659 RESID 105 (L): N 124.700 124.700 127.633 -2.933 RESID 105 (L): HA 5.210 5.210 4.638 0.572 RESID 105 (L): C 175.780 175.780 176.173 -0.393 RESID 105 (L): CA 54.620 54.620 53.856 0.764 RESID 105 (L): CB 41.950 41.950 40.949 1.001 RESID 105 (L): H 8.410 8.410 8.381 0.029 RESID 106 (V): N 123.290 123.290 123.752 -0.462 RESID 106 (V): HA 4.430 4.430 4.270 0.160 RESID 106 (V): C 175.560 175.560 174.414 1.146 RESID 106 (V): CA 60.470 60.470 61.250 -0.780 RESID 106 (V): CB 35.020 35.020 36.334 -1.314 RESID 106 (V): H 9.180 9.180 9.157 0.023 RESID 107 (S): N 121.800 121.800 120.171 1.629 RESID 107 (S): HA 4.660 4.660 4.723 -0.063 RESID 107 (S): C 173.600 173.600 173.447 0.153 RESID 107 (S): CA 59.860 59.860 57.062 2.798 RESID 107 (S): CB 63.250 63.250 64.164 -0.914 RESID 107 (S): H 8.910 8.910 8.404 0.506 RESID 108 (A): N 129.210 129.210 127.821 1.389 RESID 108 (A): HA 4.630 4.630 4.939 -0.309 RESID 108 (A): CA 49.620 49.620 49.171 0.449 RESID 108 (A): CB 18.800 18.800 18.623 0.177 RESID 108 (A): H 8.310 8.310 8.182 0.128 RESID 109 (P): HA 4.420 4.420 4.272 0.148 RESID 109 (P): CA 63.700 63.700 65.145 -1.445 RESID 109 (P): CB 32.200 32.200 31.480 0.720 RESID 110 (H): HA 4.770 4.770 4.465 0.305 RESID 110 (H): C 175.760 175.760 176.028 -0.268 RESID 110 (H): CA 55.390 55.390 56.790 -1.400 RESID 110 (H): CB 29.410 29.410 29.824 -0.414 RESID 111 (G): N 108.720 108.720 105.783 2.937 RESID 111 (G): C 174.390 174.390 174.164 0.226 RESID 111 (G): CA 45.130 45.130 45.212 -0.082 RESID 111 (G): H 7.730 7.730 7.748 -0.018 RESID 112 (G): N 107.670 107.670 108.880 -1.210 RESID 112 (G): C 174.150 174.150 173.297 0.853 RESID 112 (G): CA 44.420 44.420 44.607 -0.187 RESID 112 (G): H 7.600 7.600 8.038 -0.438 RESID 113 (T): N 119.830 119.830 115.939 3.891 RESID 113 (T): HA 5.060 5.060 4.813 0.247 RESID 113 (T): C 173.250 173.250 173.428 -0.178 RESID 113 (T): CA 62.990 62.990 61.874 1.115 RESID 113 (T): CB 72.270 72.270 70.532 1.738 RESID 113 (T): H 9.070 9.070 7.995 1.075 RESID 114 (I): N 127.600 127.600 127.356 0.244 RESID 114 (I): HA 4.510 4.510 4.502 0.008 RESID 114 (I): C 174.370 174.370 174.457 -0.087 RESID 114 (I): CA 61.160 61.160 60.927 0.233 RESID 114 (I): CB 39.970 39.970 39.593 0.377 RESID 114 (I): H 9.490 9.490 9.289 0.201 RESID 115 (I): N 129.200 129.200 126.667 2.533 RESID 115 (I): HA 4.500 4.500 4.989 -0.489 RESID 115 (I): C 175.000 175.000 174.994 0.006 RESID 115 (I): CA 61.400 61.400 59.847 1.553 RESID 115 (I): CB 38.000 38.000 40.200 -2.200 RESID 115 (I): H 9.220 9.220 9.383 -0.163 RESID 116 (K): N 127.550 127.550 128.327 -0.777 RESID 116 (K): HA 5.170 5.170 5.297 -0.127 RESID 116 (K): C 176.300 176.300 175.711 0.589 RESID 116 (K): CA 55.370 55.370 54.961 0.409 RESID 116 (K): CB 34.580 34.580 34.947 -0.366 RESID 116 (K): H 9.130 9.130 8.543 0.587 RESID 117 (T): N 120.940 120.940 121.480 -0.540 RESID 117 (T): HA 5.730 5.730 5.675 0.055 RESID 117 (T): C 174.620 174.620 173.973 0.647 RESID 117 (T): CA 60.990 60.990 61.113 -0.123 RESID 117 (T): CB 71.750 71.750 71.398 0.352 RESID 117 (T): H 9.020 9.020 9.077 -0.057 RESID 118 (T): N 125.750 125.750 123.894 1.856 RESID 118 (T): HA 5.170 5.170 5.279 -0.109 RESID 118 (T): C 173.760 173.760 173.717 0.043 RESID 118 (T): CA 61.800 61.800 61.789 0.011 RESID 118 (T): CB 70.720 70.720 70.999 -0.279 RESID 118 (T): H 9.500 9.500 8.786 0.714 RESID 119 (S): N 122.250 122.250 120.513 1.737 RESID 119 (S): HA 5.270 5.270 5.346 -0.076 RESID 119 (S): C 172.960 172.960 172.599 0.361 RESID 119 (S): CA 55.860 55.860 57.246 -1.387 RESID 119 (S): CB 66.720 66.720 66.586 0.134 RESID 119 (S): H 9.410 9.410 8.773 0.637 RESID 120 (K): N 124.120 124.120 123.043 1.077 RESID 120 (K): HA 5.240 5.240 4.668 0.572 RESID 120 (K): C 174.780 174.780 173.749 1.031 RESID 120 (K): CA 54.830 54.830 54.745 0.085 RESID 120 (K): CB 36.160 36.160 36.762 -0.602 RESID 120 (K): H 9.150 9.150 7.556 1.594 RESID 121 (Y): N 126.500 126.500 120.131 6.369 RESID 121 (Y): CA 58.000 58.000 56.568 1.433 RESID 121 (Y): CB 40.200 40.200 42.360 -2.160 RESID 121 (Y): H 9.800 9.800 8.374 1.426 RESID 122 (H): C 174.670 174.670 174.027 0.643 RESID 123 (T): N 125.750 125.750 110.231 15.519 RESID 123 (T): HA 5.400 5.400 4.598 0.802 RESID 123 (T): C 174.460 174.460 174.277 0.183 RESID 123 (T): CA 60.230 60.230 60.629 -0.399 RESID 123 (T): CB 71.260 71.260 71.459 -0.199 RESID 123 (T): H 8.920 8.920 8.144 0.776 RESID 124 (K): N 121.170 121.170 122.625 -1.455 RESID 124 (K): HA 4.760 4.760 4.007 0.753 RESID 124 (K): C 176.450 176.450 177.368 -0.918 RESID 124 (K): CA 55.510 55.510 59.171 -3.661 RESID 124 (K): CB 33.900 33.900 32.696 1.204 RESID 124 (K): H 8.590 8.590 8.594 -0.004 RESID 125 (G): N 110.070 110.070 105.873 4.197 RESID 125 (G): C 173.620 173.620 173.557 0.063 RESID 125 (G): CA 45.270 45.270 45.409 -0.139 RESID 125 (G): H 8.390 8.390 8.583 -0.193 RESID 126 (D): N 120.070 120.070 119.406 0.664 RESID 126 (D): HA 4.670 4.670 4.678 -0.008 RESID 126 (D): C 175.580 175.580 175.255 0.325 RESID 126 (D): CA 54.290 54.290 53.238 1.052 RESID 126 (D): CB 40.360 40.360 40.166 0.194 RESID 126 (D): H 8.440 8.440 8.283 0.157 RESID 127 (V): N 119.620 119.620 120.414 -0.794 RESID 127 (V): HA 4.240 4.240 4.089 0.151 RESID 127 (V): C 174.610 174.610 176.307 -1.697 RESID 127 (V): CA 61.230 61.230 61.736 -0.506 RESID 127 (V): CB 34.250 34.250 32.086 2.164 RESID 127 (V): H 7.620 7.620 8.058 -0.438 RESID 128 (E): N 125.030 125.030 125.431 -0.401 RESID 128 (E): HA 4.130 4.130 4.404 -0.274 RESID 128 (E): C 175.680 175.680 175.462 0.218 RESID 128 (E): CA 55.540 55.540 55.962 -0.423 RESID 128 (E): CB 30.790 30.790 30.451 0.339 RESID 128 (E): H 8.330 8.330 8.558 -0.228 RESID 129 (I): N 124.070 124.070 121.270 2.800 RESID 129 (I): HA 3.960 3.960 4.399 -0.439 RESID 129 (I): C 175.960 175.960 174.702 1.258 RESID 129 (I): CA 59.350 59.350 59.612 -0.262 RESID 129 (I): CB 36.680 36.680 40.895 -4.215 RESID 129 (I): H 7.380 7.380 7.895 -0.515 RESID 130 (K): N 127.800 127.800 123.401 4.399 RESID 130 (K): HA 4.280 4.280 4.515 -0.235 RESID 130 (K): C 177.660 177.660 176.801 0.859 RESID 130 (K): CA 55.850 55.850 55.442 0.408 RESID 130 (K): CB 32.810 32.810 32.882 -0.071 RESID 130 (K): H 8.790 8.790 8.382 0.408 RESID 131 (E): N 125.060 125.060 126.957 -1.897 RESID 131 (E): HA 3.810 3.810 3.854 -0.044 RESID 131 (E): C 178.630 178.630 178.105 0.525 RESID 131 (E): CA 59.510 59.510 60.238 -0.728 RESID 131 (E): CB 29.300 29.300 29.757 -0.457 RESID 131 (E): H 8.880 8.880 9.122 -0.242 RESID 132 (E): N 117.220 117.220 116.733 0.487 RESID 132 (E): HA 3.980 3.980 4.021 -0.041 RESID 132 (E): C 178.630 178.630 178.971 -0.341 RESID 132 (E): CA 59.610 59.610 59.050 0.560 RESID 132 (E): CB 28.980 28.980 28.779 0.201 RESID 132 (E): H 9.200 9.200 8.942 0.258 RESID 133 (H): N 119.810 119.810 119.982 -0.172 RESID 133 (H): HA 4.470 4.470 4.310 0.160 RESID 133 (H): C 178.430 178.430 177.547 0.883 RESID 133 (H): CA 59.130 59.130 59.352 -0.223 RESID 133 (H): CB 31.320 31.320 29.719 1.601 RESID 133 (H): H 7.500 7.500 7.669 -0.169 RESID 134 (V): N 120.370 120.370 119.559 0.811 RESID 134 (V): HA 3.650 3.650 3.153 0.497 RESID 134 (V): C 179.170 179.170 177.281 1.889 RESID 134 (V): CA 65.180 65.180 66.999 -1.819 RESID 134 (V): CB 31.710 31.710 31.286 0.424 RESID 134 (V): H 7.290 7.290 7.821 -0.531 RESID 135 (K): N 121.310 121.310 119.847 1.463 RESID 135 (K): HA 3.960 3.960 3.801 0.159 RESID 135 (K): C 178.310 178.310 178.334 -0.024 RESID 135 (K): CA 59.330 59.330 59.612 -0.282 RESID 135 (K): CB 32.180 32.180 32.350 -0.170 RESID 135 (K): H 8.310 8.310 8.244 0.066 RESID 136 (A): N 121.150 121.150 120.713 0.437 RESID 136 (A): HA 4.230 4.230 4.048 0.182 RESID 136 (A): C 180.930 180.930 179.461 1.469 RESID 136 (A): CA 55.020 55.020 55.253 -0.233 RESID 136 (A): CB 17.750 17.750 18.016 -0.266 RESID 136 (A): H 7.950 7.950 7.847 0.103 RESID 137 (G): N 105.640 105.640 106.507 -0.867 RESID 137 (G): C 177.000 177.000 176.273 0.727 RESID 137 (G): CA 47.160 47.160 46.943 0.217 RESID 137 (G): H 7.930 7.930 7.544 0.386 RESID 138 (K): N 124.210 124.210 122.596 1.614 RESID 138 (K): HA 4.230 4.230 4.132 0.098 RESID 138 (K): C 178.860 178.860 178.382 0.478 RESID 138 (K): CA 59.790 59.790 59.842 -0.052 RESID 138 (K): CB 32.670 32.670 32.451 0.219 RESID 138 (K): H 7.960 7.960 7.593 0.367 RESID 139 (E): N 119.720 119.720 119.376 0.344 RESID 139 (E): HA 4.140 4.140 4.053 0.087 RESID 139 (E): C 179.710 179.710 178.839 0.871 RESID 139 (E): CA 59.180 59.180 59.724 -0.544 RESID 139 (E): CB 29.300 29.300 29.500 -0.200 RESID 139 (E): H 8.370 8.370 7.923 0.447 RESID 140 (K): N 120.270 120.270 118.982 1.288 RESID 140 (K): HA 4.110 4.110 3.948 0.162 RESID 140 (K): C 179.210 179.210 179.160 0.050 RESID 140 (K): CA 59.610 59.610 59.692 -0.082 RESID 140 (K): CB 32.380 32.380 32.243 0.137 RESID 140 (K): H 8.140 8.140 7.912 0.228 RESID 141 (A): N 121.910 121.910 121.245 0.665 RESID 141 (A): HA 4.040 4.040 4.173 -0.133 RESID 141 (A): C 179.530 179.530 179.719 -0.189 RESID 141 (A): CA 55.020 55.020 54.995 0.025 RESID 141 (A): CB 18.380 18.380 18.294 0.085 RESID 141 (A): H 7.730 7.730 7.649 0.081 RESID 142 (A): N 120.440 120.440 121.477 -1.037 RESID 142 (A): HA 3.880 3.880 4.163 -0.283 RESID 142 (A): C 180.080 180.080 179.353 0.727 RESID 142 (A): CA 54.900 54.900 55.287 -0.387 RESID 142 (A): CB 18.230 18.230 17.938 0.292 RESID 142 (A): H 8.280 8.280 8.067 0.213 RESID 143 (H): N 118.280 118.280 118.622 -0.342 RESID 143 (H): HA 4.350 4.350 4.289 0.061 RESID 143 (H): C 177.350 177.350 177.673 -0.323 RESID 143 (H): CA 59.430 59.430 59.994 -0.564 RESID 143 (H): CB 30.750 30.750 30.155 0.595 RESID 143 (H): H 8.030 8.030 8.483 -0.453 RESID 144 (L): N 118.820 118.820 119.399 -0.579 RESID 144 (L): HA 3.910 3.910 3.866 0.044 RESID 144 (L): C 179.040 179.040 178.791 0.249 RESID 144 (L): CA 58.080 58.080 57.743 0.337 RESID 144 (L): CB 40.960 40.960 41.565 -0.605 RESID 144 (L): H 7.700 7.700 7.657 0.043 RESID 145 (F): N 116.920 116.920 117.787 -0.867 RESID 145 (F): HA 4.000 4.000 3.958 0.042 RESID 145 (F): C 177.900 177.900 177.641 0.259 RESID 145 (F): CA 62.150 62.150 62.303 -0.153 RESID 145 (F): CB 37.750 37.750 37.937 -0.187 RESID 145 (F): H 8.100 8.100 7.778 0.322 RESID 146 (K): N 119.710 119.710 119.685 0.025 RESID 146 (K): HA 4.130 4.130 3.968 0.162 RESID 146 (K): C 177.750 177.750 178.420 -0.670 RESID 146 (K): CA 58.900 58.900 59.628 -0.728 RESID 146 (K): CB 32.280 32.280 32.217 0.063 RESID 146 (K): H 8.040 8.040 7.334 0.706 RESID 147 (L): N 118.970 118.970 119.641 -0.671 RESID 147 (L): HA 4.000 4.000 4.074 -0.074 RESID 147 (L): C 180.460 180.460 179.158 1.302 RESID 147 (L): CA 57.470 57.470 57.273 0.197 RESID 147 (L): CB 42.400 42.400 40.973 1.427 RESID 147 (L): H 7.960 7.960 7.496 0.464 RESID 148 (I): N 121.410 121.410 120.362 1.048 RESID 148 (I): HA 3.540 3.540 3.500 0.040 RESID 148 (I): C 177.030 177.030 178.118 -1.088 RESID 148 (I): CA 65.400 65.400 66.342 -0.942 RESID 148 (I): CB 37.690 37.690 37.441 0.249 RESID 148 (I): H 8.200 8.200 8.068 0.132 RESID 149 (E): N 120.450 120.450 120.446 0.004 RESID 149 (E): HA 3.680 3.680 4.078 -0.398 RESID 149 (E): C 178.540 178.540 179.344 -0.804 RESID 149 (E): CA 60.320 60.320 59.728 0.591 RESID 149 (E): CB 28.830 28.830 29.676 -0.846 RESID 149 (E): H 8.680 8.680 7.987 0.693 RESID 150 (G): N 104.450 104.450 107.515 -3.065 RESID 150 (G): C 175.670 175.670 175.763 -0.093 RESID 150 (G): CA 47.250 47.250 46.943 0.307 RESID 150 (G): H 8.180 8.180 7.873 0.307 RESID 151 (Y): N 122.120 122.120 124.246 -2.126 RESID 151 (Y): HA 4.380 4.380 4.116 0.264 RESID 151 (Y): C 179.360 179.360 177.672 1.688 RESID 151 (Y): CA 62.320 62.320 61.759 0.561 RESID 151 (Y): CB 36.390 36.390 38.687 -2.297 RESID 151 (Y): H 7.910 7.910 8.685 -0.775 RESID 152 (L): N 120.020 120.020 118.401 1.619 RESID 152 (L): HA 4.030 4.030 3.951 0.079 RESID 152 (L): C 180.320 180.320 179.034 1.286 RESID 152 (L): CA 57.760 57.760 57.416 0.344 RESID 152 (L): CB 41.000 41.000 41.826 -0.826 RESID 152 (L): H 8.630 8.630 8.066 0.564 RESID 153 (K): N 119.730 119.730 118.423 1.307 RESID 153 (K): HA 3.970 3.970 3.887 0.083 RESID 153 (K): C 178.150 178.150 178.614 -0.464 RESID 153 (K): CA 59.400 59.400 59.163 0.236 RESID 153 (K): CB 32.350 32.350 32.367 -0.017 RESID 153 (K): H 8.260 8.260 7.783 0.477 RESID 154 (D): N 117.020 117.020 116.503 0.517 RESID 154 (D): HA 4.000 4.000 4.240 -0.240 RESID 154 (D): C 175.660 175.660 176.442 -0.782 RESID 154 (D): CA 55.030 55.030 56.287 -1.257 RESID 154 (D): H 7.560 7.560 7.916 -0.356 RESID 155 (H): N 117.160 117.160 115.650 1.510 RESID 155 (H): HA 4.900 4.900 4.945 -0.045 RESID 155 (H): CA 54.150 54.150 52.423 1.727 RESID 155 (H): CB 27.990 27.990 29.406 -1.416 RESID 155 (H): H 7.430 7.430 7.228 0.202 N HA C CA CB H RESID 4 (Y): -3.772 -0.115 -0.946 0.613 0.239 0.335 RESID 5 (T): 1.802 0.523 -0.259 -0.060 0.452 -0.209 RESID 6 (Y): -1.627 0.510 1.039 0.218 -0.301 0.677 RESID 7 (E): -4.827 0.715 0.891 0.310 0.967 0.860 RESID 8 (N): -4.546 0.041 ----- 0.525 1.798 -0.429 RESID 9 (E): -2.764 0.836 -0.521 -0.953 2.057 -0.394 RESID 10 (F): -4.764 0.112 0.852 -1.655 -1.961 0.030 RESID 11 (T): -2.474 0.160 0.369 1.237 -0.052 1.322 RESID 12 (S): -1.158 ----- 0.795 -0.262 0.766 0.047 RESID 13 (D): 5.309 0.036 -1.804 1.014 -0.397 0.442 RESID 14 (I): 7.922 0.377 ----- -4.053 0.012 0.235 RESID 15 (P): ----- -0.244 -0.686 0.363 0.976 ----- RESID 16 (A): 0.329 -0.011 ----- -0.076 0.172 0.160 RESID 17 (P): ----- -0.512 0.388 0.469 -0.359 ----- RESID 18 (K): -2.131 -0.037 ----- -0.253 0.459 -1.374 RESID 19 (L): -1.899 -0.413 0.210 0.507 0.164 -0.301 RESID 20 (F): -1.192 -0.263 0.344 0.930 0.183 0.381 RESID 21 (K): -1.638 -0.253 -1.781 0.519 0.328 -0.465 RESID 22 (A): -0.601 0.375 -2.666 1.875 1.774 -0.201 RESID 23 (F): -7.420 -0.048 -1.108 -1.506 -0.688 0.856 RESID 24 (V): -0.614 -0.078 1.038 -0.074 -1.668 -0.112 RESID 25 (L): -3.407 -0.181 ----- 0.094 -1.014 -0.341 RESID 26 (D): 1.193 0.572 0.894 -1.246 2.109 0.416 RESID 27 (A): -0.057 0.013 -0.068 1.355 0.960 -0.542 RESID 28 (D): -3.153 -0.208 -0.947 -1.541 -0.590 -0.001 RESID 29 (N): -2.478 0.072 -0.806 -0.434 1.243 -0.512 RESID 30 (L): -2.027 0.234 ----- -0.057 1.162 -0.216 RESID 31 (I): -3.368 0.112 ----- -0.693 -1.242 0.163 RESID 32 (P): ----- 0.322 -0.239 0.885 0.276 ----- RESID 33 (K): -5.948 0.077 -0.689 -0.061 0.775 -0.679 RESID 34 (I): -4.747 0.471 -0.482 -1.297 0.983 -0.201 RESID 35 (A): 2.924 0.149 ----- 0.481 -0.021 1.462 RESID 36 (P): ----- 0.459 0.238 -0.549 -0.731 ----- RESID 37 (Q): -2.205 0.182 0.426 -0.767 -0.532 0.115 RESID 38 (A): 3.380 -0.036 0.744 0.042 0.635 -0.076 RESID 39 (V): 6.316 -0.348 -1.843 3.414 -1.193 0.432 RESID 40 (K): 2.168 0.303 0.874 -1.390 0.590 0.097 RESID 41 (C): -1.595 0.055 -1.819 -0.729 -0.098 0.216 RESID 42 (A): -1.089 0.660 -0.654 -0.274 2.818 0.105 RESID 43 (E): -4.086 0.019 ----- -0.089 1.066 0.535 RESID 44 (I): ----- -0.411 0.186 1.414 -0.736 ----- RESID 45 (L): -0.601 0.210 0.645 -0.625 -0.573 0.247 RESID 46 (E): 3.026 0.150 -0.613 0.188 0.704 0.202 RESID 47 (G): -0.070 ----- -0.207 -0.999 ----- -0.159 RESID 48 (D): -5.601 0.413 1.340 -1.875 2.376 -0.487 RESID 49 (G): 9.035 ----- 0.496 0.120 ----- 0.284 RESID 50 (G): -1.105 ----- ----- 0.850 ----- 0.061 RESID 51 (P): ----- -0.255 -0.919 1.633 0.167 ----- RESID 52 (G): 0.473 ----- 0.028 -0.939 ----- 0.275 RESID 53 (T): 2.626 -0.032 -0.618 0.864 -0.272 0.525 RESID 54 (I): -0.682 0.560 0.332 1.035 0.945 0.029 RESID 55 (K): 1.670 0.045 -1.155 -0.575 0.150 0.159 RESID 56 (K): 0.022 0.569 0.879 -0.586 0.047 0.375 RESID 57 (I): 4.708 0.362 0.173 0.602 -1.351 0.303 RESID 58 (T): 0.046 0.562 0.961 -0.462 0.598 0.523 RESID 59 (F): -1.332 0.020 -1.604 -0.880 0.205 -0.482 RESID 60 (G): -7.320 ----- -1.184 -0.177 ----- -0.654 RESID 61 (E): -2.302 -0.023 ----- -0.920 1.293 -0.574 RESID 62 (G): 4.991 ----- ----- 0.852 ----- 0.156 RESID 66 (G): ----- ----- 5.195 -0.020 ----- ----- RESID 67 (Y): -5.623 -0.143 1.924 0.173 -0.137 0.429 RESID 68 (V): -3.742 0.253 0.968 -0.357 0.756 0.010 RESID 69 (K): -5.897 0.560 -0.239 0.537 1.402 -0.576 RESID 70 (H): 0.794 0.930 0.919 -3.039 2.548 0.150 RESID 71 (K): -0.599 -0.079 0.791 0.097 -0.781 0.124 RESID 72 (I): 1.778 -0.378 -0.290 1.908 -1.689 0.742 RESID 73 (H): 1.737 0.469 1.445 -0.994 0.437 0.759 RESID 74 (S): -1.314 0.132 0.407 0.095 2.180 0.584 RESID 75 (I): 4.854 -0.370 -0.298 2.729 -0.464 0.354 RESID 76 (D): 0.969 0.020 0.671 -0.923 0.192 0.001 RESID 77 (K): -0.641 0.286 -1.334 -2.289 0.381 0.260 RESID 78 (V): 2.758 0.075 0.126 -0.416 0.270 0.049 RESID 79 (N): -1.035 -0.161 -0.957 -0.472 1.049 -0.100 RESID 80 (H): 1.689 ----- 0.514 -0.316 0.852 -0.383 RESID 81 (T): -4.106 0.768 0.126 -2.185 -0.281 0.303 RESID 82 (Y): -3.764 0.620 0.265 -1.620 0.715 0.034 RESID 83 (S): -2.137 0.661 0.692 -1.081 0.097 0.998 RESID 84 (Y): 1.225 0.137 -0.481 0.140 -0.715 -0.330 RESID 85 (S): 0.698 0.443 0.687 0.619 -1.180 -0.058 RESID 86 (L): 6.177 0.202 -0.075 1.604 -0.468 0.845 RESID 87 (I): -10.755 0.731 -0.189 -0.040 1.371 -0.802 RESID 88 (E): 4.592 -0.039 -0.972 2.235 2.088 -0.256 RESID 89 (G): 2.927 ----- 0.611 0.644 ----- 0.845 RESID 90 (D): -1.330 0.142 -1.884 -0.544 0.688 -0.166 RESID 91 (A): -1.613 0.027 -0.925 -1.214 0.814 -0.718 RESID 92 (L): -0.656 0.018 -0.910 -1.567 -2.429 0.140 RESID 93 (S): 3.157 0.575 -1.831 -1.988 1.603 -0.082 RESID 94 (E): -1.630 -0.112 -0.778 -0.104 -0.234 -0.040 RESID 95 (N): -2.737 0.153 -0.874 -1.629 -0.044 0.143 RESID 96 (I): 7.545 -0.368 ----- -0.159 -1.385 0.225 RESID 97 (E): -0.042 0.128 ----- 0.747 1.860 -0.058 RESID 98 (K): ----- 0.227 -0.459 -0.895 0.739 ----- RESID 99 (I): -5.844 0.004 0.693 0.744 0.813 -0.457 RESID 100 (D): -0.590 0.315 0.430 -0.533 0.307 1.220 RESID 101 (Y): -3.648 0.159 0.462 0.689 1.028 0.341 RESID 102 (E): -0.895 0.337 0.076 0.598 -0.504 -0.231 RESID 103 (T): 5.672 0.307 -0.644 0.963 0.553 0.432 RESID 104 (K): -0.417 0.480 0.057 0.165 0.339 0.659 RESID 105 (L): -2.933 0.572 -0.393 0.764 1.001 0.029 RESID 106 (V): -0.462 0.160 1.146 -0.780 -1.314 0.023 RESID 107 (S): 1.629 -0.063 0.153 2.798 -0.914 0.506 RESID 108 (A): 1.389 -0.309 ----- 0.449 0.177 0.128 RESID 109 (P): ----- 0.148 ----- -1.445 0.720 ----- RESID 110 (H): ----- 0.305 -0.268 -1.400 -0.414 ----- RESID 111 (G): 2.937 ----- 0.226 -0.082 ----- -0.018 RESID 112 (G): -1.210 ----- 0.853 -0.187 ----- -0.438 RESID 113 (T): 3.891 0.247 -0.178 1.115 1.738 1.075 RESID 114 (I): 0.244 0.008 -0.087 0.233 0.377 0.201 RESID 115 (I): 2.533 -0.489 0.006 1.553 -2.200 -0.163 RESID 116 (K): -0.777 -0.127 0.589 0.409 -0.366 0.587 RESID 117 (T): -0.540 0.055 0.647 -0.123 0.352 -0.057 RESID 118 (T): 1.856 -0.109 0.043 0.011 -0.279 0.714 RESID 119 (S): 1.737 -0.076 0.361 -1.387 0.134 0.637 RESID 120 (K): 1.077 0.572 1.031 0.085 -0.602 1.594 RESID 121 (Y): 6.369 ----- ----- 1.433 -2.160 1.426 RESID 122 (H): ----- ----- 0.643 ----- ----- ----- RESID 123 (T): 15.519 0.802 0.183 -0.399 -0.199 0.776 RESID 124 (K): -1.455 0.753 -0.918 -3.661 1.204 -0.004 RESID 125 (G): 4.197 ----- 0.063 -0.139 ----- -0.193 RESID 126 (D): 0.664 -0.008 0.325 1.052 0.194 0.157 RESID 127 (V): -0.794 0.151 -1.697 -0.506 2.164 -0.438 RESID 128 (E): -0.401 -0.274 0.218 -0.423 0.339 -0.228 RESID 129 (I): 2.800 -0.439 1.258 -0.262 -4.215 -0.515 RESID 130 (K): 4.399 -0.235 0.859 0.408 -0.071 0.408 RESID 131 (E): -1.897 -0.044 0.525 -0.728 -0.457 -0.242 RESID 132 (E): 0.487 -0.041 -0.341 0.560 0.201 0.258 RESID 133 (H): -0.172 0.160 0.883 -0.223 1.601 -0.169 RESID 134 (V): 0.811 0.497 1.889 -1.819 0.424 -0.531 RESID 135 (K): 1.463 0.159 -0.024 -0.282 -0.170 0.066 RESID 136 (A): 0.437 0.182 1.469 -0.233 -0.266 0.103 RESID 137 (G): -0.867 ----- 0.727 0.217 ----- 0.386 RESID 138 (K): 1.614 0.098 0.478 -0.052 0.219 0.367 RESID 139 (E): 0.344 0.087 0.871 -0.544 -0.200 0.447 RESID 140 (K): 1.288 0.162 0.050 -0.082 0.137 0.228 RESID 141 (A): 0.665 -0.133 -0.189 0.025 0.085 0.081 RESID 142 (A): -1.037 -0.283 0.727 -0.387 0.292 0.213 RESID 143 (H): -0.342 0.061 -0.323 -0.564 0.595 -0.453 RESID 144 (L): -0.579 0.044 0.249 0.337 -0.605 0.043 RESID 145 (F): -0.867 0.042 0.259 -0.153 -0.187 0.322 RESID 146 (K): 0.025 0.162 -0.670 -0.728 0.063 0.706 RESID 147 (L): -0.671 -0.074 1.302 0.197 1.427 0.464 RESID 148 (I): 1.048 0.040 -1.088 -0.942 0.249 0.132 RESID 149 (E): 0.004 -0.398 -0.804 0.591 -0.846 0.693 RESID 150 (G): -3.065 ----- -0.093 0.307 ----- 0.307 RESID 151 (Y): -2.126 0.264 1.688 0.561 -2.297 -0.775 RESID 152 (L): 1.619 0.079 1.286 0.344 -0.826 0.564 RESID 153 (K): 1.307 0.083 -0.464 0.236 -0.017 0.477 RESID 154 (D): 0.517 -0.240 -0.782 -1.257 ----- -0.356 RESID 155 (H): 1.510 -0.045 ----- 1.727 -1.416 0.202 DATA CS_STAT_INFO N RMS: 3.422 ppm Count: 139 Average Difference: 0.048 +/- 3.434 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 159 Average Difference: -0.137 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 131 Average Difference: -0.054 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 149 Average Difference: 0.101 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 135 Average Difference: -0.172 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 139 Average Difference: -0.133 +/- 0.486 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 122.436 -2.526 RESID 3 (V): HA 4.920 4.920 4.461 0.459 RESID 3 (V): CA 61.020 61.020 62.105 -1.085 RESID 3 (V): CB 34.130 34.130 33.718 0.413 RESID 3 (V): H 7.630 7.630 8.037 -0.407 RESID 4 (Y): N 119.930 119.930 126.455 -6.525 RESID 4 (Y): HA 4.670 4.670 4.480 0.190 RESID 4 (Y): C 174.670 174.670 174.805 -0.135 RESID 4 (Y): CA 57.470 57.470 57.758 -0.288 RESID 4 (Y): CB 41.270 41.270 40.232 1.038 RESID 4 (Y): H 8.660 8.660 8.507 0.153 RESID 5 (T): N 119.930 119.930 120.320 -0.390 RESID 5 (T): HA 5.290 5.290 4.225 1.065 RESID 5 (T): C 173.180 173.180 172.977 0.203 RESID 5 (T): CA 61.780 61.780 62.039 -0.259 RESID 5 (T): CB 70.360 70.360 69.532 0.828 RESID 5 (T): H 8.230 8.230 7.082 1.148 RESID 6 (Y): N 125.060 125.060 124.593 0.467 RESID 6 (Y): HA 5.290 5.290 4.850 0.440 RESID 6 (Y): C 174.380 174.380 174.330 0.050 RESID 6 (Y): CA 57.110 57.110 56.856 0.254 RESID 6 (Y): CB 41.850 41.850 41.944 -0.094 RESID 6 (Y): H 9.210 9.210 8.456 0.754 RESID 7 (E): N 122.360 122.360 123.145 -0.785 RESID 7 (E): HA 5.360 5.360 4.812 0.548 RESID 7 (E): C 175.390 175.390 175.070 0.320 RESID 7 (E): CA 54.980 54.980 55.038 -0.058 RESID 7 (E): CB 33.050 33.050 32.418 0.632 RESID 7 (E): H 8.830 8.830 8.812 0.018 RESID 8 (N): N 119.960 119.960 124.442 -4.482 RESID 8 (N): HA 5.100 5.100 5.057 0.043 RESID 8 (N): CA 52.620 52.620 52.234 0.386 RESID 8 (N): CB 43.210 43.210 41.413 1.797 RESID 8 (N): H 8.800 8.800 9.312 -0.512 RESID 9 (E): N 121.420 121.420 125.999 -4.579 RESID 9 (E): HA 5.600 5.600 4.935 0.665 RESID 9 (E): C 174.590 174.590 175.045 -0.455 RESID 9 (E): CA 54.770 54.770 55.492 -0.722 RESID 9 (E): CB 33.750 33.750 30.777 2.973 RESID 9 (E): H 8.330 8.330 8.801 -0.471 RESID 10 (F): N 121.240 121.240 126.380 -5.140 RESID 10 (F): HA 5.020 5.020 4.862 0.158 RESID 10 (F): C 173.880 173.880 173.741 0.139 RESID 10 (F): CA 55.550 55.550 56.998 -1.448 RESID 10 (F): CB 41.470 41.470 42.812 -1.341 RESID 10 (F): H 8.760 8.760 9.253 -0.493 RESID 11 (T): N 113.110 113.110 118.063 -4.953 RESID 11 (T): HA 5.170 5.170 4.840 0.330 RESID 11 (T): C 173.530 173.530 173.657 -0.127 RESID 11 (T): CA 60.940 60.940 60.442 0.498 RESID 11 (T): CB 71.260 71.260 70.575 0.685 RESID 11 (T): H 8.470 8.470 7.685 0.785 RESID 12 (S): N 115.490 115.490 117.894 -2.404 RESID 12 (S): C 173.530 173.530 173.091 0.439 RESID 12 (S): CA 56.460 56.460 57.039 -0.579 RESID 12 (S): CB 66.320 66.320 66.456 -0.136 RESID 12 (S): H 8.870 8.870 8.903 -0.033 RESID 13 (D): N 126.650 126.650 121.545 5.105 RESID 13 (D): HA 4.740 4.740 4.671 0.069 RESID 13 (D): C 174.520 174.520 176.749 -2.229 RESID 13 (D): CA 55.030 55.030 54.465 0.565 RESID 13 (D): CB 41.000 41.000 41.171 -0.171 RESID 13 (D): H 9.060 9.060 8.488 0.572 RESID 14 (I): N 123.580 123.580 117.003 6.577 RESID 14 (I): HA 4.350 4.350 3.904 0.446 RESID 14 (I): CA 57.390 57.390 61.272 -3.882 RESID 14 (I): CB 37.340 37.340 37.726 -0.386 RESID 14 (I): H 8.470 8.470 8.196 0.274 RESID 15 (P): HA 4.440 4.440 4.525 -0.085 RESID 15 (P): C 177.130 177.130 177.461 -0.331 RESID 15 (P): CA 63.070 63.070 62.333 0.737 RESID 15 (P): CB 33.450 33.450 32.665 0.785 RESID 16 (A): N 126.780 126.780 126.354 0.426 RESID 16 (A): HA 4.000 4.000 4.027 -0.027 RESID 16 (A): CA 57.100 57.100 57.317 -0.217 RESID 16 (A): CB 16.300 16.300 16.292 0.008 RESID 16 (A): H 8.570 8.570 8.609 -0.039 RESID 17 (P): HA 3.900 3.900 4.399 -0.499 RESID 17 (P): C 179.610 179.610 179.166 0.444 RESID 17 (P): CA 66.010 66.010 65.362 0.648 RESID 17 (P): CB 30.900 30.900 31.304 -0.404 RESID 18 (K): N 116.630 116.630 118.607 -1.977 RESID 18 (K): HA 4.140 4.140 4.211 -0.071 RESID 18 (K): CA 59.270 59.270 59.460 -0.190 RESID 18 (K): CB 32.320 32.320 31.863 0.458 RESID 18 (K): H 6.710 6.710 8.040 -1.330 RESID 19 (L): N 118.930 118.930 120.767 -1.837 RESID 19 (L): HA 3.840 3.840 4.247 -0.407 RESID 19 (L): C 178.380 178.380 177.982 0.398 RESID 19 (L): CA 57.430 57.430 56.810 0.620 RESID 19 (L): CB 42.090 42.090 41.892 0.198 RESID 19 (L): H 7.950 7.950 8.141 -0.191 RESID 20 (F): N 118.660 118.660 121.012 -2.352 RESID 20 (F): HA 3.850 3.850 4.147 -0.297 RESID 20 (F): C 177.680 177.680 177.055 0.625 RESID 20 (F): CA 62.880 62.880 62.368 0.512 RESID 20 (F): CB 39.420 39.420 39.297 0.123 RESID 20 (F): H 9.040 9.040 8.689 0.351 RESID 21 (K): N 118.430 118.430 119.706 -1.276 RESID 21 (K): HA 3.770 3.770 4.001 -0.231 RESID 21 (K): C 176.400 176.400 178.428 -2.028 RESID 21 (K): CA 60.160 60.160 59.822 0.338 RESID 21 (K): CB 33.000 33.000 32.486 0.514 RESID 21 (K): H 7.630 7.630 8.032 -0.402 RESID 22 (A): N 118.710 118.710 120.857 -2.147 RESID 22 (A): HA 4.770 4.770 4.332 0.438 RESID 22 (A): C 175.450 175.450 178.904 -3.454 RESID 22 (A): CA 55.540 55.540 54.358 1.182 RESID 22 (A): CB 20.200 20.200 18.660 1.540 RESID 22 (A): H 7.390 7.390 7.398 -0.008 RESID 23 (F): N 109.720 109.720 117.000 -7.280 RESID 23 (F): HA 4.240 4.240 4.148 0.092 RESID 23 (F): C 174.130 174.130 175.566 -1.436 RESID 23 (F): CA 58.320 58.320 60.631 -2.311 RESID 23 (F): CB 40.440 40.440 39.831 0.609 RESID 23 (F): H 8.400 8.400 8.278 0.122 RESID 24 (V): N 113.250 113.250 117.655 -4.405 RESID 24 (V): HA 3.320 3.320 3.271 0.049 RESID 24 (V): C 177.660 177.660 177.245 0.415 RESID 24 (V): CA 63.500 63.500 63.850 -0.350 RESID 24 (V): CB 30.880 30.880 31.794 -0.914 RESID 24 (V): H 7.220 7.220 7.582 -0.362 RESID 25 (L): N 116.250 116.250 122.004 -5.754 RESID 25 (L): HA 3.890 3.890 4.010 -0.120 RESID 25 (L): CA 57.910 57.910 57.717 0.193 RESID 25 (L): CB 41.000 41.000 41.888 -0.888 RESID 25 (L): H 7.180 7.180 7.705 -0.525 RESID 26 (D): N 117.160 117.160 117.369 -0.209 RESID 26 (D): HA 5.300 5.300 4.603 0.697 RESID 26 (D): C 177.300 177.300 176.583 0.717 RESID 26 (D): CA 53.170 53.170 54.408 -1.238 RESID 26 (D): CB 42.920 42.920 39.940 2.980 RESID 26 (D): H 8.070 8.070 7.747 0.323 RESID 27 (A): N 123.040 123.040 122.722 0.318 RESID 27 (A): HA 3.760 3.760 3.626 0.134 RESID 27 (A): C 178.900 178.900 178.556 0.344 RESID 27 (A): CA 56.040 56.040 55.111 0.929 RESID 27 (A): CB 19.430 19.430 18.323 1.107 RESID 27 (A): H 6.360 6.360 7.469 -1.109 RESID 28 (D): N 115.060 115.060 117.434 -2.374 RESID 28 (D): HA 3.980 3.980 4.201 -0.221 RESID 28 (D): C 175.850 175.850 176.858 -1.008 RESID 28 (D): CA 55.540 55.540 57.012 -1.472 RESID 28 (D): CB 39.640 39.640 40.214 -0.574 RESID 28 (D): H 8.290 8.290 8.355 -0.065 RESID 29 (N): N 113.110 113.110 114.875 -1.765 RESID 29 (N): HA 4.730 4.730 4.573 0.157 RESID 29 (N): C 176.430 176.430 176.827 -0.397 RESID 29 (N): CA 53.610 53.610 54.584 -0.974 RESID 29 (N): CB 40.260 40.260 39.131 1.129 RESID 29 (N): H 7.360 7.360 7.184 0.176 RESID 30 (L): N 120.630 120.630 122.169 -1.539 RESID 30 (L): HA 4.020 4.020 3.852 0.168 RESID 30 (L): CA 57.800 57.800 57.476 0.324 RESID 30 (L): CB 42.780 42.780 40.998 1.782 RESID 30 (L): H 8.320 8.320 8.511 -0.191 RESID 31 (I): N 116.170 116.170 119.226 -3.056 RESID 31 (I): HA 3.650 3.650 3.548 0.102 RESID 31 (I): CA 66.800 66.800 67.530 -0.730 RESID 31 (I): CB 33.910 33.910 35.251 -1.341 RESID 31 (I): H 8.140 8.140 7.709 0.431 RESID 32 (P): HA 4.520 4.520 4.219 0.301 RESID 32 (P): C 177.680 177.680 177.718 -0.038 RESID 32 (P): CA 65.520 65.520 64.395 1.125 RESID 32 (P): CB 31.520 31.520 31.222 0.298 RESID 33 (K): N 112.410 112.410 118.017 -5.607 RESID 33 (K): HA 4.150 4.150 3.986 0.164 RESID 33 (K): C 178.220 178.220 178.817 -0.597 RESID 33 (K): CA 58.290 58.290 57.852 0.438 RESID 33 (K): CB 32.910 32.910 32.009 0.901 RESID 33 (K): H 6.880 6.880 7.550 -0.670 RESID 34 (I): N 112.260 112.260 116.465 -4.205 RESID 34 (I): HA 4.320 4.320 3.946 0.374 RESID 34 (I): C 175.920 175.920 176.053 -0.133 RESID 34 (I): CA 61.820 61.820 62.729 -0.909 RESID 34 (I): CB 39.350 39.350 37.745 1.605 RESID 34 (I): H 7.560 7.560 7.618 -0.058 RESID 35 (A): N 124.420 124.420 120.087 4.333 RESID 35 (A): HA 4.970 4.970 4.703 0.267 RESID 35 (A): CA 50.360 50.360 50.593 -0.233 RESID 35 (A): CB 19.260 19.260 18.997 0.263 RESID 35 (A): H 8.820 8.820 6.972 1.848 RESID 36 (P): HA 4.730 4.730 4.257 0.473 RESID 36 (P): C 177.890 177.890 177.667 0.223 RESID 36 (P): CA 64.240 64.240 64.697 -0.457 RESID 36 (P): CB 31.680 31.680 32.383 -0.703 RESID 37 (Q): N 115.580 115.580 116.696 -1.116 RESID 37 (Q): HA 4.250 4.250 4.121 0.129 RESID 37 (Q): C 177.740 177.740 177.074 0.666 RESID 37 (Q): CA 57.310 57.310 57.841 -0.531 RESID 37 (Q): CB 27.520 27.520 27.983 -0.463 RESID 37 (Q): H 8.660 8.660 8.536 0.124 RESID 38 (A): N 123.250 123.250 120.344 2.906 RESID 38 (A): HA 4.390 4.390 4.434 -0.044 RESID 38 (A): C 177.850 177.850 177.234 0.616 RESID 38 (A): CA 53.500 53.500 53.559 -0.059 RESID 38 (A): CB 19.830 19.830 19.565 0.265 RESID 38 (A): H 8.030 8.030 7.426 0.604 RESID 39 (V): N 117.330 117.330 114.792 2.538 RESID 39 (V): HA 4.130 4.130 4.238 -0.108 RESID 39 (V): C 172.750 172.750 175.351 -2.601 RESID 39 (V): CA 62.450 62.450 60.998 1.452 RESID 39 (V): CB 32.630 32.630 33.757 -1.127 RESID 39 (V): H 7.660 7.660 7.341 0.319 RESID 40 (K): N 125.270 125.270 127.011 -1.741 RESID 40 (K): HA 4.460 4.460 4.179 0.281 RESID 40 (K): C 177.240 177.240 176.543 0.697 RESID 40 (K): CA 57.450 57.450 58.234 -0.784 RESID 40 (K): CB 34.000 34.000 33.471 0.529 RESID 40 (K): H 8.910 8.910 8.649 0.261 RESID 41 (C): N 112.210 112.210 115.990 -3.780 RESID 41 (C): HA 4.560 4.560 4.381 0.179 RESID 41 (C): C 170.900 170.900 172.524 -1.624 RESID 41 (C): CA 57.020 57.020 58.808 -1.788 RESID 41 (C): CB 29.800 29.800 29.624 0.176 RESID 41 (C): H 7.680 7.680 7.776 -0.096 RESID 42 (A): N 125.620 125.620 129.063 -3.443 RESID 42 (A): HA 5.220 5.220 4.626 0.594 RESID 42 (A): C 175.690 175.690 176.269 -0.579 RESID 42 (A): CA 50.980 50.980 51.304 -0.324 RESID 42 (A): CB 22.000 22.000 19.594 2.406 RESID 42 (A): H 8.700 8.700 8.521 0.179 RESID 43 (E): N 120.730 120.730 123.510 -2.780 RESID 43 (E): HA 4.660 4.660 4.688 -0.028 RESID 43 (E): CA 54.370 54.370 54.693 -0.323 RESID 43 (E): CB 34.120 34.120 33.459 0.661 RESID 43 (E): H 8.810 8.810 8.207 0.603 RESID 44 (I): HA 4.040 4.040 4.410 -0.370 RESID 44 (I): C 176.190 176.190 176.066 0.124 RESID 44 (I): CA 61.990 61.990 60.799 1.191 RESID 44 (I): CB 37.780 37.780 38.480 -0.700 RESID 45 (L): N 129.030 129.030 128.405 0.625 RESID 45 (L): HA 4.450 4.450 4.193 0.257 RESID 45 (L): C 177.270 177.270 177.331 -0.061 RESID 45 (L): CA 56.010 56.010 57.278 -1.268 RESID 45 (L): CB 42.480 42.480 42.546 -0.066 RESID 45 (L): H 9.090 9.090 9.019 0.071 RESID 46 (E): N 116.640 116.640 113.849 2.791 RESID 46 (E): HA 4.610 4.610 4.479 0.131 RESID 46 (E): C 174.840 174.840 175.686 -0.846 RESID 46 (E): CA 55.610 55.610 55.653 -0.043 RESID 46 (E): CB 33.570 33.570 33.038 0.532 RESID 46 (E): H 7.700 7.700 7.544 0.156 RESID 47 (G): N 110.230 110.230 110.179 0.051 RESID 47 (G): C 173.630 173.630 173.747 -0.117 RESID 47 (G): CA 44.680 44.680 45.723 -1.043 RESID 47 (G): H 8.620 8.620 8.755 -0.135 RESID 48 (D): N 115.220 115.220 121.501 -6.281 RESID 48 (D): HA 4.770 4.770 4.318 0.452 RESID 48 (D): C 177.340 177.340 175.970 1.370 RESID 48 (D): CA 52.920 52.920 54.738 -1.818 RESID 48 (D): CB 41.680 41.680 39.609 2.071 RESID 48 (D): H 7.960 7.960 8.377 -0.417 RESID 49 (G): N 110.900 110.900 104.665 6.235 RESID 49 (G): C 174.750 174.750 173.653 1.097 RESID 49 (G): CA 45.310 45.310 45.289 0.021 RESID 49 (G): H 8.750 8.750 8.465 0.285 RESID 50 (G): N 107.020 107.020 107.290 -0.270 RESID 50 (G): CA 43.600 43.600 42.778 0.822 RESID 50 (G): H 8.300 8.300 8.270 0.030 RESID 51 (P): HA 3.960 3.960 4.196 -0.236 RESID 51 (P): C 176.780 176.780 176.883 -0.103 RESID 51 (P): CA 65.000 65.000 63.522 1.478 RESID 51 (P): CB 31.870 31.870 31.668 0.202 RESID 52 (G): N 114.320 114.320 114.531 -0.211 RESID 52 (G): C 174.170 174.170 174.533 -0.363 RESID 52 (G): CA 44.680 44.680 45.407 -0.727 RESID 52 (G): H 9.240 9.240 8.961 0.279 RESID 53 (T): N 118.900 118.900 116.404 2.496 RESID 53 (T): HA 4.660 4.660 4.551 0.109 RESID 53 (T): C 173.510 173.510 174.059 -0.549 RESID 53 (T): CA 64.580 64.580 64.470 0.110 RESID 53 (T): CB 70.070 70.070 70.010 0.060 RESID 53 (T): H 7.910 7.910 7.426 0.484 RESID 54 (I): N 124.830 124.830 125.931 -1.101 RESID 54 (I): HA 5.310 5.310 4.516 0.794 RESID 54 (I): C 175.260 175.260 174.599 0.661 RESID 54 (I): CA 59.870 59.870 60.427 -0.557 RESID 54 (I): CB 39.450 39.450 39.884 -0.434 RESID 54 (I): H 8.550 8.550 8.873 -0.323 RESID 55 (K): N 126.970 126.970 126.093 0.877 RESID 55 (K): HA 5.300 5.300 5.245 0.055 RESID 55 (K): C 173.950 173.950 175.115 -1.165 RESID 55 (K): CA 53.830 53.830 54.385 -0.555 RESID 55 (K): CB 36.730 36.730 36.331 0.399 RESID 55 (K): H 9.400 9.400 8.983 0.417 RESID 56 (K): N 124.220 124.220 123.888 0.332 RESID 56 (K): HA 5.280 5.280 4.723 0.557 RESID 56 (K): C 175.230 175.230 174.371 0.859 RESID 56 (K): CA 54.790 54.790 55.633 -0.843 RESID 56 (K): CB 36.060 36.060 36.065 -0.005 RESID 56 (K): H 9.360 9.360 9.033 0.327 RESID 57 (I): N 132.380 132.380 128.092 4.288 RESID 57 (I): HA 4.640 4.640 4.332 0.308 RESID 57 (I): C 174.840 174.840 174.604 0.236 RESID 57 (I): CA 60.480 60.480 60.105 0.375 RESID 57 (I): CB 39.270 39.270 40.961 -1.691 RESID 57 (I): H 9.240 9.240 8.991 0.249 RESID 58 (T): N 122.310 122.310 121.754 0.556 RESID 58 (T): HA 5.180 5.180 4.668 0.512 RESID 58 (T): C 174.260 174.260 173.014 1.246 RESID 58 (T): CA 61.720 61.720 61.499 0.221 RESID 58 (T): CB 70.640 70.640 70.292 0.348 RESID 58 (T): H 8.720 8.720 8.285 0.435 RESID 59 (F): N 124.570 124.570 124.483 0.087 RESID 59 (F): HA 5.020 5.020 4.877 0.143 RESID 59 (F): C 174.510 174.510 175.969 -1.459 RESID 59 (F): CA 56.450 56.450 57.075 -0.625 RESID 59 (F): CB 41.010 41.010 41.168 -0.158 RESID 59 (F): H 8.570 8.570 8.389 0.181 RESID 60 (G): N 104.600 104.600 112.303 -7.703 RESID 60 (G): C 173.500 173.500 174.895 -1.395 RESID 60 (G): CA 44.830 44.830 44.884 -0.054 RESID 60 (G): H 7.800 7.800 8.057 -0.257 RESID 61 (E): N 119.400 119.400 121.758 -2.358 RESID 61 (E): HA 4.110 4.110 4.110 0.000 RESID 61 (E): CA 56.800 56.800 57.655 -0.855 RESID 61 (E): CB 30.940 30.940 29.869 1.071 RESID 61 (E): H 8.290 8.290 8.791 -0.501 RESID 62 (G): N 110.940 110.940 104.921 6.019 RESID 62 (G): CA 46.200 46.200 44.415 1.785 RESID 62 (G): H 8.870 8.870 8.225 0.645 RESID 66 (G): C 176.930 176.930 172.640 4.290 RESID 66 (G): CA 45.080 45.080 45.208 -0.128 RESID 67 (Y): N 115.490 115.490 115.598 -0.108 RESID 67 (Y): HA 5.580 5.580 5.623 -0.043 RESID 67 (Y): C 175.470 175.470 173.236 2.234 RESID 67 (Y): CA 55.920 55.920 55.903 0.017 RESID 67 (Y): CB 41.720 41.720 41.076 0.644 RESID 67 (Y): H 8.110 8.110 7.462 0.648 RESID 68 (V): N 111.980 111.980 122.168 -10.188 RESID 68 (V): HA 5.020 5.020 4.503 0.517 RESID 68 (V): C 175.480 175.480 174.941 0.539 RESID 68 (V): CA 59.500 59.500 61.329 -1.829 RESID 68 (V): CB 36.460 36.460 36.047 0.413 RESID 68 (V): H 8.840 8.840 8.603 0.237 RESID 69 (K): N 118.430 118.430 123.517 -5.087 RESID 69 (K): HA 5.700 5.700 5.043 0.657 RESID 69 (K): C 175.740 175.740 175.048 0.692 RESID 69 (K): CA 55.370 55.370 54.597 0.773 RESID 69 (K): CB 36.580 36.580 35.642 0.938 RESID 69 (K): H 8.590 8.590 9.078 -0.488 RESID 70 (H): N 122.590 122.590 121.325 1.265 RESID 70 (H): HA 6.190 6.190 5.306 0.884 RESID 70 (H): C 174.590 174.590 173.458 1.132 RESID 70 (H): CA 51.840 51.840 55.450 -3.610 RESID 70 (H): CB 36.010 36.010 33.660 2.350 RESID 70 (H): H 9.160 9.160 8.565 0.595 RESID 71 (K): N 122.760 122.760 122.892 -0.132 RESID 71 (K): HA 5.490 5.490 5.439 0.051 RESID 71 (K): C 175.500 175.500 174.739 0.761 RESID 71 (K): CA 54.040 54.040 53.829 0.211 RESID 71 (K): CB 35.870 35.870 36.589 -0.719 RESID 71 (K): H 9.460 9.460 9.434 0.026 RESID 72 (I): N 127.870 127.870 126.149 1.721 RESID 72 (I): HA 3.880 3.880 4.281 -0.401 RESID 72 (I): C 175.430 175.430 175.730 -0.300 RESID 72 (I): CA 62.400 62.400 60.661 1.739 RESID 72 (I): CB 38.040 38.040 39.495 -1.455 RESID 72 (I): H 9.320 9.320 8.638 0.682 RESID 73 (H): N 127.690 127.690 126.637 1.053 RESID 73 (H): HA 5.120 5.120 4.664 0.456 RESID 73 (H): C 176.240 176.240 175.128 1.112 RESID 73 (H): CA 56.970 56.970 57.470 -0.500 RESID 73 (H): CB 31.940 31.940 31.359 0.581 RESID 73 (H): H 9.080 9.080 8.299 0.781 RESID 74 (S): N 110.900 110.900 111.341 -0.441 RESID 74 (S): HA 4.760 4.760 4.723 0.037 RESID 74 (S): C 172.620 172.620 172.153 0.467 RESID 74 (S): CA 57.880 57.880 57.605 0.275 RESID 74 (S): CB 66.790 66.790 65.998 0.792 RESID 74 (S): H 8.180 8.180 7.548 0.632 RESID 75 (I): N 123.780 123.780 117.774 6.006 RESID 75 (I): HA 4.680 4.680 4.802 -0.122 RESID 75 (I): C 174.010 174.010 174.256 -0.246 RESID 75 (I): CA 62.140 62.140 59.591 2.549 RESID 75 (I): CB 41.310 41.310 41.717 -0.407 RESID 75 (I): H 8.730 8.730 8.266 0.464 RESID 76 (D): N 127.280 127.280 126.175 1.105 RESID 76 (D): HA 5.080 5.080 5.071 0.009 RESID 76 (D): C 176.680 176.680 176.028 0.652 RESID 76 (D): CA 52.130 52.130 53.271 -1.141 RESID 76 (D): CB 41.550 41.550 41.571 -0.021 RESID 76 (D): H 9.110 9.110 9.140 -0.030 RESID 77 (K): N 122.400 122.400 123.266 -0.866 RESID 77 (K): HA 3.980 3.980 3.574 0.406 RESID 77 (K): C 175.980 175.980 177.387 -1.407 RESID 77 (K): CA 57.420 57.420 59.467 -2.047 RESID 77 (K): CB 32.780 32.780 32.410 0.370 RESID 77 (K): H 8.890 8.890 8.730 0.160 RESID 78 (V): N 119.300 119.300 118.195 1.105 RESID 78 (V): HA 3.660 3.660 3.583 0.077 RESID 78 (V): C 176.290 176.290 176.573 -0.283 RESID 78 (V): CA 64.420 64.420 65.100 -0.680 RESID 78 (V): CB 32.100 32.100 31.442 0.658 RESID 78 (V): H 8.110 8.110 8.028 0.082 RESID 79 (N): N 114.400 114.400 114.487 -0.087 RESID 79 (N): HA 4.480 4.480 4.651 -0.171 RESID 79 (N): C 173.670 173.670 174.840 -1.170 RESID 79 (N): CA 52.540 52.540 52.872 -0.332 RESID 79 (N): CB 39.090 39.090 37.960 1.130 RESID 79 (N): H 7.700 7.700 8.144 -0.444 RESID 80 (H): N 115.530 115.530 114.943 0.587 RESID 80 (H): C 173.450 173.450 173.691 -0.241 RESID 80 (H): CA 56.530 56.530 56.892 -0.362 RESID 80 (H): CB 27.200 27.200 26.887 0.313 RESID 80 (H): H 6.980 6.980 6.909 0.071 RESID 81 (T): N 109.600 109.600 114.105 -4.505 RESID 81 (T): HA 5.730 5.730 5.077 0.653 RESID 81 (T): C 172.980 172.980 172.850 0.130 RESID 81 (T): CA 60.190 60.190 61.860 -1.670 RESID 81 (T): CB 71.740 71.740 71.296 0.444 RESID 81 (T): H 7.990 7.990 7.995 -0.005 RESID 82 (Y): N 125.000 125.000 128.400 -3.400 RESID 82 (Y): HA 5.700 5.700 4.929 0.771 RESID 82 (Y): C 173.600 173.600 173.024 0.576 RESID 82 (Y): CA 55.330 55.330 57.009 -1.679 RESID 82 (Y): CB 42.810 42.810 42.535 0.275 RESID 82 (Y): H 9.300 9.300 9.831 -0.531 RESID 83 (S): N 121.820 121.820 122.473 -0.653 RESID 83 (S): HA 5.670 5.670 5.055 0.615 RESID 83 (S): C 173.490 173.490 172.646 0.844 RESID 83 (S): CA 56.420 56.420 56.436 -0.016 RESID 83 (S): CB 65.520 65.520 65.118 0.402 RESID 83 (S): H 9.090 9.090 7.987 1.103 RESID 84 (Y): N 122.970 122.970 123.506 -0.536 RESID 84 (Y): HA 5.230 5.230 5.238 -0.008 RESID 84 (Y): C 172.530 172.530 173.152 -0.622 RESID 84 (Y): CA 56.420 56.420 56.202 0.218 RESID 84 (Y): CB 40.950 40.950 41.304 -0.354 RESID 84 (Y): H 8.790 8.790 9.031 -0.241 RESID 85 (S): N 114.200 114.200 114.915 -0.715 RESID 85 (S): HA 5.700 5.700 5.391 0.309 RESID 85 (S): C 173.180 173.180 172.619 0.561 RESID 85 (S): CA 57.510 57.510 57.718 -0.208 RESID 85 (S): CB 65.940 65.940 67.420 -1.480 RESID 85 (S): H 9.350 9.350 9.419 -0.069 RESID 86 (L): N 128.880 128.880 125.052 3.828 RESID 86 (L): HA 5.230 5.230 4.685 0.545 RESID 86 (L): C 176.230 176.230 176.309 -0.079 RESID 86 (L): CA 55.590 55.590 54.841 0.749 RESID 86 (L): CB 44.150 44.150 43.427 0.723 RESID 86 (L): H 9.900 9.900 9.085 0.815 RESID 87 (I): N 115.900 115.900 126.405 -10.505 RESID 87 (I): HA 4.930 4.930 4.027 0.903 RESID 87 (I): C 176.080 176.080 175.867 0.213 RESID 87 (I): CA 61.270 61.270 64.155 -2.885 RESID 87 (I): CB 39.830 39.830 38.878 0.952 RESID 87 (I): H 8.180 8.180 8.965 -0.785 RESID 88 (E): N 121.920 121.920 117.385 4.535 RESID 88 (E): HA 4.510 4.510 4.580 -0.070 RESID 88 (E): C 174.020 174.020 175.521 -1.501 RESID 88 (E): CA 57.040 57.040 54.441 2.599 RESID 88 (E): CB 34.970 34.970 32.440 2.530 RESID 88 (E): H 7.650 7.650 7.658 -0.008 RESID 89 (G): N 111.650 111.650 107.002 4.648 RESID 89 (G): C 173.800 173.800 173.332 0.468 RESID 89 (G): CA 44.950 44.950 45.014 -0.063 RESID 89 (G): H 8.830 8.830 8.038 0.792 RESID 90 (D): N 119.650 119.650 121.872 -2.222 RESID 90 (D): HA 4.360 4.360 4.386 -0.026 RESID 90 (D): C 176.570 176.570 177.860 -1.290 RESID 90 (D): CA 57.040 57.040 56.555 0.485 RESID 90 (D): CB 41.280 41.280 40.563 0.717 RESID 90 (D): H 8.430 8.430 8.506 -0.076 RESID 91 (A): N 118.530 118.530 120.389 -1.859 RESID 91 (A): HA 4.240 4.240 4.122 0.118 RESID 91 (A): C 177.740 177.740 178.714 -0.974 RESID 91 (A): CA 53.210 53.210 54.122 -0.912 RESID 91 (A): CB 19.310 19.310 18.740 0.570 RESID 91 (A): H 7.810 7.810 8.157 -0.347 RESID 92 (L): N 117.330 117.330 116.610 0.720 RESID 92 (L): HA 4.460 4.460 4.207 0.253 RESID 92 (L): C 176.210 176.210 177.626 -1.416 RESID 92 (L): CA 54.020 54.020 55.038 -1.018 RESID 92 (L): CB 40.210 40.210 41.675 -1.465 RESID 92 (L): H 7.600 7.600 7.494 0.106 RESID 93 (S): N 115.780 115.780 112.588 3.192 RESID 93 (S): HA 4.620 4.620 4.082 0.538 RESID 93 (S): C 173.970 173.970 173.904 0.066 RESID 93 (S): CA 57.730 57.730 60.147 -2.417 RESID 93 (S): CB 64.920 64.920 63.551 1.369 RESID 93 (S): H 7.910 7.910 7.315 0.595 RESID 94 (E): N 119.400 119.400 119.810 -0.410 RESID 94 (E): HA 4.160 4.160 4.244 -0.084 RESID 94 (E): C 176.570 176.570 175.667 0.903 RESID 94 (E): CA 58.700 58.700 56.619 2.081 RESID 94 (E): CB 29.210 29.210 29.927 -0.718 RESID 94 (E): H 8.850 8.850 8.571 0.279 RESID 95 (N): N 113.460 113.460 115.449 -1.989 RESID 95 (N): HA 4.800 4.800 4.778 0.022 RESID 95 (N): C 174.070 174.070 174.837 -0.767 RESID 95 (N): CA 54.120 54.120 53.427 0.693 RESID 95 (N): CB 39.350 39.350 40.281 -0.931 RESID 95 (N): H 8.290 8.290 7.557 0.733 RESID 96 (I): N 120.610 120.610 121.287 -0.677 RESID 96 (I): HA 4.190 4.190 4.310 -0.120 RESID 96 (I): CA 60.930 60.930 61.045 -0.115 RESID 96 (I): CB 38.870 38.870 39.116 -0.246 RESID 96 (I): H 7.770 7.770 8.100 -0.330 RESID 97 (E): N 126.670 126.670 127.311 -0.641 RESID 97 (E): HA 4.790 4.790 4.355 0.435 RESID 97 (E): CA 56.200 56.200 55.934 0.266 RESID 97 (E): CB 32.950 32.950 30.955 1.995 RESID 97 (E): H 8.460 8.460 8.759 -0.299 RESID 98 (K): HA 4.710 4.710 4.227 0.483 RESID 98 (K): C 173.650 173.650 176.629 -2.979 RESID 98 (K): CA 55.970 55.970 57.708 -1.738 RESID 98 (K): CB 34.800 34.800 33.358 1.442 RESID 99 (I): N 120.290 120.290 119.382 0.908 RESID 99 (I): HA 4.790 4.790 4.549 0.241 RESID 99 (I): C 174.690 174.690 174.246 0.444 RESID 99 (I): CA 60.300 60.300 60.007 0.293 RESID 99 (I): CB 41.550 41.550 41.473 0.077 RESID 99 (I): H 7.720 7.720 8.054 -0.334 RESID 100 (D): N 126.970 126.970 125.693 1.277 RESID 100 (D): HA 5.100 5.100 4.876 0.224 RESID 100 (D): C 174.490 174.490 174.602 -0.112 RESID 100 (D): CA 52.630 52.630 51.887 0.743 RESID 100 (D): CB 42.850 42.850 42.203 0.647 RESID 100 (D): H 9.220 9.220 8.394 0.826 RESID 101 (Y): N 120.640 120.640 124.026 -3.386 RESID 101 (Y): HA 5.280 5.280 4.835 0.445 RESID 101 (Y): C 175.740 175.740 175.036 0.704 RESID 101 (Y): CA 56.980 56.980 56.516 0.464 RESID 101 (Y): CB 41.640 41.640 41.282 0.358 RESID 101 (Y): H 9.140 9.140 8.874 0.266 RESID 102 (E): N 122.040 122.040 122.395 -0.355 RESID 102 (E): HA 5.130 5.130 4.838 0.292 RESID 102 (E): C 175.360 175.360 175.672 -0.312 RESID 102 (E): CA 55.870 55.870 55.384 0.486 RESID 102 (E): CB 33.070 33.070 34.016 -0.946 RESID 102 (E): H 8.670 8.670 9.090 -0.420 RESID 103 (T): N 125.840 125.840 120.988 4.852 RESID 103 (T): HA 5.580 5.580 4.818 0.762 RESID 103 (T): C 172.780 172.780 173.000 -0.220 RESID 103 (T): CA 62.150 62.150 62.003 0.147 RESID 103 (T): CB 71.750 71.750 71.700 0.050 RESID 103 (T): H 9.550 9.550 9.539 0.011 RESID 104 (K): N 126.990 126.990 127.056 -0.066 RESID 104 (K): HA 5.240 5.240 4.899 0.341 RESID 104 (K): C 174.300 174.300 174.114 0.186 RESID 104 (K): CA 55.330 55.330 55.447 -0.117 RESID 104 (K): CB 35.940 35.940 36.222 -0.282 RESID 104 (K): H 9.430 9.430 8.652 0.778 RESID 105 (L): N 124.700 124.700 127.563 -2.863 RESID 105 (L): HA 5.210 5.210 4.599 0.611 RESID 105 (L): C 175.780 175.780 175.754 0.026 RESID 105 (L): CA 54.620 54.620 53.851 0.769 RESID 105 (L): CB 41.950 41.950 41.274 0.676 RESID 105 (L): H 8.410 8.410 8.971 -0.561 RESID 106 (V): N 123.290 123.290 123.787 -0.497 RESID 106 (V): HA 4.430 4.430 4.257 0.173 RESID 106 (V): C 175.560 175.560 174.404 1.156 RESID 106 (V): CA 60.470 60.470 60.641 -0.171 RESID 106 (V): CB 35.020 35.020 35.847 -0.827 RESID 106 (V): H 9.180 9.180 8.960 0.220 RESID 107 (S): N 121.800 121.800 119.318 2.482 RESID 107 (S): HA 4.660 4.660 4.705 -0.045 RESID 107 (S): C 173.600 173.600 173.185 0.415 RESID 107 (S): CA 59.860 59.860 56.972 2.888 RESID 107 (S): CB 63.250 63.250 65.115 -1.865 RESID 107 (S): H 8.910 8.910 8.362 0.548 RESID 108 (A): N 129.210 129.210 125.766 3.444 RESID 108 (A): HA 4.630 4.630 5.019 -0.389 RESID 108 (A): CA 49.620 49.620 48.958 0.662 RESID 108 (A): CB 18.800 18.800 18.987 -0.187 RESID 108 (A): H 8.310 8.310 8.255 0.055 RESID 109 (P): HA 4.420 4.420 4.289 0.131 RESID 109 (P): CA 63.700 63.700 64.697 -0.997 RESID 109 (P): CB 32.200 32.200 31.650 0.550 RESID 110 (H): HA 4.770 4.770 4.424 0.346 RESID 110 (H): C 175.760 175.760 176.298 -0.538 RESID 110 (H): CA 55.390 55.390 56.438 -1.048 RESID 110 (H): CB 29.410 29.410 29.521 -0.111 RESID 111 (G): N 108.720 108.720 106.118 2.602 RESID 111 (G): C 174.390 174.390 174.324 0.066 RESID 111 (G): CA 45.130 45.130 45.250 -0.120 RESID 111 (G): H 7.730 7.730 7.882 -0.152 RESID 112 (G): N 107.670 107.670 108.617 -0.947 RESID 112 (G): C 174.150 174.150 173.027 1.123 RESID 112 (G): CA 44.420 44.420 44.002 0.418 RESID 112 (G): H 7.600 7.600 8.001 -0.401 RESID 113 (T): N 119.830 119.830 116.062 3.768 RESID 113 (T): HA 5.060 5.060 4.639 0.421 RESID 113 (T): C 173.250 173.250 173.235 0.015 RESID 113 (T): CA 62.990 62.990 62.288 0.702 RESID 113 (T): CB 72.270 72.270 71.010 1.260 RESID 113 (T): H 9.070 9.070 7.941 1.129 RESID 114 (I): N 127.600 127.600 127.474 0.126 RESID 114 (I): HA 4.510 4.510 4.577 -0.067 RESID 114 (I): C 174.370 174.370 174.518 -0.148 RESID 114 (I): CA 61.160 61.160 60.514 0.646 RESID 114 (I): CB 39.970 39.970 39.485 0.485 RESID 114 (I): H 9.490 9.490 9.155 0.336 RESID 115 (I): N 129.200 129.200 127.766 1.434 RESID 115 (I): HA 4.500 4.500 4.770 -0.270 RESID 115 (I): C 175.000 175.000 174.846 0.154 RESID 115 (I): CA 61.400 61.400 59.944 1.456 RESID 115 (I): CB 38.000 38.000 40.210 -2.210 RESID 115 (I): H 9.220 9.220 9.109 0.111 RESID 116 (K): N 127.550 127.550 128.299 -0.749 RESID 116 (K): HA 5.170 5.170 5.398 -0.228 RESID 116 (K): C 176.300 176.300 175.693 0.607 RESID 116 (K): CA 55.370 55.370 54.935 0.435 RESID 116 (K): CB 34.580 34.580 35.038 -0.458 RESID 116 (K): H 9.130 9.130 8.504 0.626 RESID 117 (T): N 120.940 120.940 122.117 -1.177 RESID 117 (T): HA 5.730 5.730 5.187 0.543 RESID 117 (T): C 174.620 174.620 173.667 0.953 RESID 117 (T): CA 60.990 60.990 61.787 -0.797 RESID 117 (T): CB 71.750 71.750 71.944 -0.194 RESID 117 (T): H 9.020 9.020 9.239 -0.219 RESID 118 (T): N 125.750 125.750 123.968 1.782 RESID 118 (T): HA 5.170 5.170 5.297 -0.127 RESID 118 (T): C 173.760 173.760 173.458 0.302 RESID 118 (T): CA 61.800 61.800 61.594 0.206 RESID 118 (T): CB 70.720 70.720 70.583 0.137 RESID 118 (T): H 9.500 9.500 8.593 0.907 RESID 119 (S): N 122.250 122.250 121.339 0.911 RESID 119 (S): HA 5.270 5.270 5.269 0.001 RESID 119 (S): C 172.960 172.960 172.437 0.523 RESID 119 (S): CA 55.860 55.860 57.257 -1.397 RESID 119 (S): CB 66.720 66.720 66.353 0.367 RESID 119 (S): H 9.410 9.410 8.912 0.498 RESID 120 (K): N 124.120 124.120 123.401 0.719 RESID 120 (K): HA 5.240 5.240 4.584 0.656 RESID 120 (K): C 174.780 174.780 173.844 0.936 RESID 120 (K): CA 54.830 54.830 55.249 -0.419 RESID 120 (K): CB 36.160 36.160 36.509 -0.349 RESID 120 (K): H 9.150 9.150 8.127 1.024 RESID 121 (Y): N 126.500 126.500 123.261 3.239 RESID 121 (Y): CA 58.000 58.000 57.188 0.812 RESID 121 (Y): CB 40.200 40.200 40.585 -0.385 RESID 121 (Y): H 9.800 9.800 8.821 0.979 RESID 122 (H): C 174.670 174.670 174.869 -0.199 RESID 123 (T): N 125.750 125.750 113.467 12.283 RESID 123 (T): HA 5.400 5.400 4.689 0.711 RESID 123 (T): C 174.460 174.460 175.185 -0.725 RESID 123 (T): CA 60.230 60.230 59.968 0.262 RESID 123 (T): CB 71.260 71.260 71.658 -0.398 RESID 123 (T): H 8.920 8.920 8.461 0.459 RESID 124 (K): N 121.170 121.170 122.099 -0.929 RESID 124 (K): HA 4.760 4.760 4.259 0.501 RESID 124 (K): C 176.450 176.450 177.003 -0.553 RESID 124 (K): CA 55.510 55.510 58.204 -2.694 RESID 124 (K): CB 33.900 33.900 32.582 1.318 RESID 124 (K): H 8.590 8.590 8.394 0.196 RESID 125 (G): N 110.070 110.070 106.222 3.848 RESID 125 (G): C 173.620 173.620 174.039 -0.419 RESID 125 (G): CA 45.270 45.270 45.397 -0.127 RESID 125 (G): H 8.390 8.390 8.037 0.353 RESID 126 (D): N 120.070 120.070 121.359 -1.289 RESID 126 (D): HA 4.670 4.670 4.769 -0.099 RESID 126 (D): C 175.580 175.580 176.333 -0.753 RESID 126 (D): CA 54.290 54.290 53.834 0.456 RESID 126 (D): CB 40.360 40.360 40.995 -0.635 RESID 126 (D): H 8.440 8.440 8.514 -0.074 RESID 127 (V): N 119.620 119.620 117.697 1.923 RESID 127 (V): HA 4.240 4.240 4.048 0.192 RESID 127 (V): C 174.610 174.610 175.675 -1.065 RESID 127 (V): CA 61.230 61.230 62.083 -0.853 RESID 127 (V): CB 34.250 34.250 32.310 1.940 RESID 127 (V): H 7.620 7.620 7.483 0.137 RESID 128 (E): N 125.030 125.030 124.961 0.069 RESID 128 (E): HA 4.130 4.130 4.595 -0.465 RESID 128 (E): C 175.680 175.680 175.465 0.215 RESID 128 (E): CA 55.540 55.540 55.258 0.282 RESID 128 (E): CB 30.790 30.790 31.852 -1.062 RESID 128 (E): H 8.330 8.330 8.305 0.025 RESID 129 (I): N 124.070 124.070 120.562 3.508 RESID 129 (I): HA 3.960 3.960 4.494 -0.534 RESID 129 (I): C 175.960 175.960 174.530 1.430 RESID 129 (I): CA 59.350 59.350 59.572 -0.222 RESID 129 (I): CB 36.680 36.680 40.499 -3.819 RESID 129 (I): H 7.380 7.380 8.311 -0.931 RESID 130 (K): N 127.800 127.800 123.243 4.557 RESID 130 (K): HA 4.280 4.280 4.330 -0.050 RESID 130 (K): C 177.660 177.660 177.193 0.467 RESID 130 (K): CA 55.850 55.850 55.768 0.082 RESID 130 (K): CB 32.810 32.810 32.633 0.177 RESID 130 (K): H 8.790 8.790 8.622 0.168 RESID 131 (E): N 125.060 125.060 127.381 -2.321 RESID 131 (E): HA 3.810 3.810 3.778 0.032 RESID 131 (E): C 178.630 178.630 178.298 0.332 RESID 131 (E): CA 59.510 59.510 60.181 -0.671 RESID 131 (E): CB 29.300 29.300 29.341 -0.041 RESID 131 (E): H 8.880 8.880 9.072 -0.192 RESID 132 (E): N 117.220 117.220 117.822 -0.602 RESID 132 (E): HA 3.980 3.980 3.986 -0.006 RESID 132 (E): C 178.630 178.630 179.111 -0.481 RESID 132 (E): CA 59.610 59.610 59.294 0.316 RESID 132 (E): CB 28.980 28.980 29.093 -0.113 RESID 132 (E): H 9.200 9.200 8.867 0.333 RESID 133 (H): N 119.810 119.810 119.067 0.743 RESID 133 (H): HA 4.470 4.470 4.267 0.203 RESID 133 (H): C 178.430 178.430 177.930 0.500 RESID 133 (H): CA 59.130 59.130 58.330 0.800 RESID 133 (H): CB 31.320 31.320 29.898 1.421 RESID 133 (H): H 7.500 7.500 7.649 -0.149 RESID 134 (V): N 120.370 120.370 119.979 0.391 RESID 134 (V): HA 3.650 3.650 3.346 0.304 RESID 134 (V): C 179.170 179.170 177.140 2.030 RESID 134 (V): CA 65.180 65.180 67.228 -2.049 RESID 134 (V): CB 31.710 31.710 31.484 0.226 RESID 134 (V): H 7.290 7.290 7.935 -0.645 RESID 135 (K): N 121.310 121.310 119.667 1.643 RESID 135 (K): HA 3.960 3.960 3.838 0.122 RESID 135 (K): C 178.310 178.310 178.502 -0.192 RESID 135 (K): CA 59.330 59.330 59.729 -0.399 RESID 135 (K): CB 32.180 32.180 32.412 -0.232 RESID 135 (K): H 8.310 8.310 8.233 0.077 RESID 136 (A): N 121.150 121.150 121.123 0.027 RESID 136 (A): HA 4.230 4.230 4.099 0.131 RESID 136 (A): C 180.930 180.930 179.645 1.285 RESID 136 (A): CA 55.020 55.020 55.041 -0.021 RESID 136 (A): CB 17.750 17.750 18.287 -0.537 RESID 136 (A): H 7.950 7.950 8.014 -0.064 RESID 137 (G): N 105.640 105.640 106.574 -0.934 RESID 137 (G): C 177.000 177.000 176.364 0.636 RESID 137 (G): CA 47.160 47.160 47.152 0.008 RESID 137 (G): H 7.930 7.930 7.987 -0.057 RESID 138 (K): N 124.210 124.210 121.950 2.260 RESID 138 (K): HA 4.230 4.230 4.098 0.132 RESID 138 (K): C 178.860 178.860 178.773 0.087 RESID 138 (K): CA 59.790 59.790 60.140 -0.350 RESID 138 (K): CB 32.670 32.670 32.363 0.307 RESID 138 (K): H 7.960 7.960 7.722 0.238 RESID 139 (E): N 119.720 119.720 119.909 -0.189 RESID 139 (E): HA 4.140 4.140 4.063 0.077 RESID 139 (E): C 179.710 179.710 178.778 0.932 RESID 139 (E): CA 59.180 59.180 59.584 -0.404 RESID 139 (E): CB 29.300 29.300 29.516 -0.216 RESID 139 (E): H 8.370 8.370 7.955 0.415 RESID 140 (K): N 120.270 120.270 119.106 1.164 RESID 140 (K): HA 4.110 4.110 3.972 0.138 RESID 140 (K): C 179.210 179.210 179.150 0.060 RESID 140 (K): CA 59.610 59.610 59.798 -0.188 RESID 140 (K): CB 32.380 32.380 32.272 0.108 RESID 140 (K): H 8.140 8.140 8.146 -0.006 RESID 141 (A): N 121.910 121.910 121.284 0.626 RESID 141 (A): HA 4.040 4.040 4.174 -0.134 RESID 141 (A): C 179.530 179.530 179.720 -0.190 RESID 141 (A): CA 55.020 55.020 55.056 -0.036 RESID 141 (A): CB 18.380 18.380 18.314 0.066 RESID 141 (A): H 7.730 7.730 7.832 -0.102 RESID 142 (A): N 120.440 120.440 121.154 -0.714 RESID 142 (A): HA 3.880 3.880 4.144 -0.264 RESID 142 (A): C 180.080 180.080 179.416 0.664 RESID 142 (A): CA 54.900 54.900 55.128 -0.228 RESID 142 (A): CB 18.230 18.230 18.174 0.056 RESID 142 (A): H 8.280 8.280 8.063 0.217 RESID 143 (H): N 118.280 118.280 118.937 -0.657 RESID 143 (H): HA 4.350 4.350 4.252 0.098 RESID 143 (H): C 177.350 177.350 177.547 -0.197 RESID 143 (H): CA 59.430 59.430 59.756 -0.326 RESID 143 (H): CB 30.750 30.750 29.823 0.927 RESID 143 (H): H 8.030 8.030 8.389 -0.359 RESID 144 (L): N 118.820 118.820 119.306 -0.486 RESID 144 (L): HA 3.910 3.910 3.714 0.196 RESID 144 (L): C 179.040 179.040 178.916 0.124 RESID 144 (L): CA 58.080 58.080 57.914 0.166 RESID 144 (L): CB 40.960 40.960 41.375 -0.415 RESID 144 (L): H 7.700 7.700 7.772 -0.072 RESID 145 (F): N 116.920 116.920 117.593 -0.673 RESID 145 (F): HA 4.000 4.000 4.004 -0.004 RESID 145 (F): C 177.900 177.900 177.787 0.113 RESID 145 (F): CA 62.150 62.150 62.091 0.059 RESID 145 (F): CB 37.750 37.750 37.880 -0.130 RESID 145 (F): H 8.100 8.100 7.636 0.464 RESID 146 (K): N 119.710 119.710 118.112 1.598 RESID 146 (K): HA 4.130 4.130 3.901 0.229 RESID 146 (K): C 177.750 177.750 178.473 -0.723 RESID 146 (K): CA 58.900 58.900 59.729 -0.829 RESID 146 (K): CB 32.280 32.280 32.147 0.133 RESID 146 (K): H 8.040 8.040 7.566 0.474 RESID 147 (L): N 118.970 118.970 120.266 -1.296 RESID 147 (L): HA 4.000 4.000 3.967 0.033 RESID 147 (L): C 180.460 180.460 179.111 1.349 RESID 147 (L): CA 57.470 57.470 57.502 -0.032 RESID 147 (L): CB 42.400 42.400 40.751 1.649 RESID 147 (L): H 7.960 7.960 7.419 0.541 RESID 148 (I): N 121.410 121.410 119.693 1.717 RESID 148 (I): HA 3.540 3.540 3.768 -0.228 RESID 148 (I): C 177.030 177.030 178.695 -1.665 RESID 148 (I): CA 65.400 65.400 64.535 0.865 RESID 148 (I): CB 37.690 37.690 36.420 1.270 RESID 148 (I): H 8.200 8.200 7.853 0.347 RESID 149 (E): N 120.450 120.450 119.813 0.637 RESID 149 (E): HA 3.680 3.680 4.062 -0.382 RESID 149 (E): C 178.540 178.540 179.667 -1.127 RESID 149 (E): CA 60.320 60.320 59.609 0.710 RESID 149 (E): CB 28.830 28.830 29.328 -0.498 RESID 149 (E): H 8.680 8.680 7.994 0.686 RESID 150 (G): N 104.450 104.450 108.353 -3.903 RESID 150 (G): C 175.670 175.670 176.276 -0.606 RESID 150 (G): CA 47.250 47.250 47.070 0.180 RESID 150 (G): H 8.180 8.180 7.842 0.338 RESID 151 (Y): N 122.120 122.120 122.326 -0.206 RESID 151 (Y): HA 4.380 4.380 4.281 0.099 RESID 151 (Y): C 179.360 179.360 178.241 1.119 RESID 151 (Y): CA 62.320 62.320 61.603 0.717 RESID 151 (Y): CB 36.390 36.390 38.231 -1.841 RESID 151 (Y): H 7.910 7.910 8.106 -0.196 RESID 152 (L): N 120.020 120.020 118.762 1.258 RESID 152 (L): HA 4.030 4.030 3.972 0.058 RESID 152 (L): C 180.320 180.320 178.524 1.796 RESID 152 (L): CA 57.760 57.760 57.657 0.103 RESID 152 (L): CB 41.000 41.000 41.733 -0.733 RESID 152 (L): H 8.630 8.630 8.194 0.436 RESID 153 (K): N 119.730 119.730 117.754 1.976 RESID 153 (K): HA 3.970 3.970 4.514 -0.544 RESID 153 (K): C 178.150 178.150 177.780 0.370 RESID 153 (K): CA 59.400 59.400 58.852 0.548 RESID 153 (K): CB 32.350 32.350 32.627 -0.278 RESID 153 (K): H 8.260 8.260 8.058 0.202 RESID 154 (D): N 117.020 117.020 117.771 -0.751 RESID 154 (D): HA 4.000 4.000 4.562 -0.562 RESID 154 (D): C 175.660 175.660 177.165 -1.505 RESID 154 (D): CA 55.030 55.030 55.650 -0.620 RESID 154 (D): H 7.560 7.560 7.609 -0.049 RESID 155 (H): N 117.160 117.160 119.621 -2.461 RESID 155 (H): HA 4.900 4.900 4.620 0.280 RESID 155 (H): CA 54.150 54.150 54.545 -0.395 RESID 155 (H): CB 27.990 27.990 30.998 -3.008 RESID 155 (H): H 7.430 7.430 7.825 -0.395 N HA C CA CB H RESID 4 (Y): -6.525 0.190 -0.135 -0.288 1.038 0.153 RESID 5 (T): -0.390 1.065 0.203 -0.259 0.828 1.148 RESID 6 (Y): 0.467 0.440 0.050 0.254 -0.094 0.754 RESID 7 (E): -0.785 0.548 0.320 -0.058 0.632 0.018 RESID 8 (N): -4.482 0.043 ----- 0.386 1.797 -0.512 RESID 9 (E): -4.579 0.665 -0.455 -0.722 2.973 -0.471 RESID 10 (F): -5.140 0.158 0.139 -1.448 -1.341 -0.493 RESID 11 (T): -4.953 0.330 -0.127 0.498 0.685 0.785 RESID 12 (S): -2.404 ----- 0.439 -0.579 -0.136 -0.033 RESID 13 (D): 5.105 0.069 -2.229 0.565 -0.171 0.572 RESID 14 (I): 6.577 0.446 ----- -3.882 -0.386 0.274 RESID 15 (P): ----- -0.085 -0.331 0.737 0.785 ----- RESID 16 (A): 0.426 -0.027 ----- -0.217 0.008 -0.039 RESID 17 (P): ----- -0.499 0.444 0.648 -0.404 ----- RESID 18 (K): -1.977 -0.071 ----- -0.190 0.458 -1.330 RESID 19 (L): -1.837 -0.407 0.398 0.620 0.198 -0.191 RESID 20 (F): -2.352 -0.297 0.625 0.512 0.123 0.351 RESID 21 (K): -1.276 -0.231 -2.028 0.338 0.514 -0.402 RESID 22 (A): -2.147 0.438 -3.454 1.182 1.540 -0.008 RESID 23 (F): -7.280 0.092 -1.436 -2.311 0.609 0.122 RESID 24 (V): -4.405 0.049 0.415 -0.350 -0.914 -0.362 RESID 25 (L): -5.754 -0.120 ----- 0.193 -0.888 -0.525 RESID 26 (D): -0.209 0.697 0.717 -1.238 2.980 0.323 RESID 27 (A): 0.318 0.134 0.344 0.929 1.107 -1.109 RESID 28 (D): -2.374 -0.221 -1.008 -1.472 -0.574 -0.065 RESID 29 (N): -1.765 0.157 -0.397 -0.974 1.129 0.176 RESID 30 (L): -1.539 0.168 ----- 0.324 1.782 -0.191 RESID 31 (I): -3.056 0.102 ----- -0.730 -1.341 0.431 RESID 32 (P): ----- 0.301 -0.038 1.125 0.298 ----- RESID 33 (K): -5.607 0.164 -0.597 0.438 0.901 -0.670 RESID 34 (I): -4.205 0.374 -0.133 -0.909 1.605 -0.058 RESID 35 (A): 4.333 0.267 ----- -0.233 0.263 1.848 RESID 36 (P): ----- 0.473 0.223 -0.457 -0.703 ----- RESID 37 (Q): -1.116 0.129 0.666 -0.531 -0.463 0.124 RESID 38 (A): 2.906 -0.044 0.616 -0.059 0.265 0.604 RESID 39 (V): 2.538 -0.108 -2.601 1.452 -1.127 0.319 RESID 40 (K): -1.741 0.281 0.697 -0.784 0.529 0.261 RESID 41 (C): -3.780 0.179 -1.624 -1.788 0.176 -0.096 RESID 42 (A): -3.443 0.594 -0.579 -0.324 2.406 0.179 RESID 43 (E): -2.780 -0.028 ----- -0.323 0.661 0.603 RESID 44 (I): ----- -0.370 0.124 1.191 -0.700 ----- RESID 45 (L): 0.625 0.257 -0.061 -1.268 -0.066 0.071 RESID 46 (E): 2.791 0.131 -0.846 -0.043 0.532 0.156 RESID 47 (G): 0.051 ----- -0.117 -1.043 ----- -0.135 RESID 48 (D): -6.281 0.452 1.370 -1.818 2.071 -0.417 RESID 49 (G): 6.235 ----- 1.097 0.021 ----- 0.285 RESID 50 (G): -0.270 ----- ----- 0.822 ----- 0.030 RESID 51 (P): ----- -0.236 -0.103 1.478 0.202 ----- RESID 52 (G): -0.211 ----- -0.363 -0.727 ----- 0.279 RESID 53 (T): 2.496 0.109 -0.549 0.110 0.060 0.484 RESID 54 (I): -1.101 0.794 0.661 -0.557 -0.434 -0.323 RESID 55 (K): 0.877 0.055 -1.165 -0.555 0.399 0.417 RESID 56 (K): 0.332 0.557 0.859 -0.843 -0.005 0.327 RESID 57 (I): 4.288 0.308 0.236 0.375 -1.691 0.249 RESID 58 (T): 0.556 0.512 1.246 0.221 0.348 0.435 RESID 59 (F): 0.087 0.143 -1.459 -0.625 -0.158 0.181 RESID 60 (G): -7.703 ----- -1.395 -0.054 ----- -0.257 RESID 61 (E): -2.358 0.000 ----- -0.855 1.071 -0.501 RESID 62 (G): 6.019 ----- ----- 1.785 ----- 0.645 RESID 66 (G): ----- ----- 4.290 -0.128 ----- ----- RESID 67 (Y): -0.108 -0.043 2.234 0.017 0.644 0.648 RESID 68 (V): -10.188 0.517 0.539 -1.829 0.413 0.237 RESID 69 (K): -5.087 0.657 0.692 0.773 0.938 -0.488 RESID 70 (H): 1.265 0.884 1.132 -3.610 2.350 0.595 RESID 71 (K): -0.132 0.051 0.761 0.211 -0.719 0.026 RESID 72 (I): 1.721 -0.401 -0.300 1.739 -1.455 0.682 RESID 73 (H): 1.053 0.456 1.112 -0.500 0.581 0.781 RESID 74 (S): -0.441 0.037 0.467 0.275 0.792 0.632 RESID 75 (I): 6.006 -0.122 -0.246 2.549 -0.407 0.464 RESID 76 (D): 1.105 0.009 0.652 -1.141 -0.021 -0.030 RESID 77 (K): -0.866 0.406 -1.407 -2.047 0.370 0.160 RESID 78 (V): 1.105 0.077 -0.283 -0.680 0.658 0.082 RESID 79 (N): -0.087 -0.171 -1.170 -0.332 1.130 -0.444 RESID 80 (H): 0.587 ----- -0.241 -0.362 0.313 0.071 RESID 81 (T): -4.505 0.653 0.130 -1.670 0.444 -0.005 RESID 82 (Y): -3.400 0.771 0.576 -1.679 0.275 -0.531 RESID 83 (S): -0.653 0.615 0.844 -0.016 0.402 1.103 RESID 84 (Y): -0.536 -0.008 -0.622 0.218 -0.354 -0.241 RESID 85 (S): -0.715 0.309 0.561 -0.208 -1.480 -0.069 RESID 86 (L): 3.828 0.545 -0.079 0.749 0.723 0.815 RESID 87 (I): -10.505 0.903 0.213 -2.885 0.952 -0.785 RESID 88 (E): 4.535 -0.070 -1.501 2.599 2.530 -0.008 RESID 89 (G): 4.648 ----- 0.468 -0.063 ----- 0.792 RESID 90 (D): -2.222 -0.026 -1.290 0.485 0.717 -0.076 RESID 91 (A): -1.859 0.118 -0.974 -0.912 0.570 -0.347 RESID 92 (L): 0.720 0.253 -1.416 -1.018 -1.465 0.106 RESID 93 (S): 3.192 0.538 0.066 -2.417 1.369 0.595 RESID 94 (E): -0.410 -0.084 0.903 2.081 -0.718 0.279 RESID 95 (N): -1.989 0.022 -0.767 0.693 -0.931 0.733 RESID 96 (I): -0.677 -0.120 ----- -0.115 -0.246 -0.330 RESID 97 (E): -0.641 0.435 ----- 0.266 1.995 -0.299 RESID 98 (K): ----- 0.483 -2.979 -1.738 1.442 ----- RESID 99 (I): 0.908 0.241 0.444 0.293 0.077 -0.334 RESID 100 (D): 1.277 0.224 -0.112 0.743 0.647 0.826 RESID 101 (Y): -3.386 0.445 0.704 0.464 0.358 0.266 RESID 102 (E): -0.355 0.292 -0.312 0.486 -0.946 -0.420 RESID 103 (T): 4.852 0.762 -0.220 0.147 0.050 0.011 RESID 104 (K): -0.066 0.341 0.186 -0.117 -0.282 0.778 RESID 105 (L): -2.863 0.611 0.026 0.769 0.676 -0.561 RESID 106 (V): -0.497 0.173 1.156 -0.171 -0.827 0.220 RESID 107 (S): 2.482 -0.045 0.415 2.888 -1.865 0.548 RESID 108 (A): 3.444 -0.389 ----- 0.662 -0.187 0.055 RESID 109 (P): ----- 0.131 ----- -0.997 0.550 ----- RESID 110 (H): ----- 0.346 -0.538 -1.048 -0.111 ----- RESID 111 (G): 2.602 ----- 0.066 -0.120 ----- -0.152 RESID 112 (G): -0.947 ----- 1.123 0.418 ----- -0.401 RESID 113 (T): 3.768 0.421 0.015 0.702 1.260 1.129 RESID 114 (I): 0.126 -0.067 -0.148 0.646 0.485 0.336 RESID 115 (I): 1.434 -0.270 0.154 1.456 -2.210 0.111 RESID 116 (K): -0.749 -0.228 0.607 0.435 -0.458 0.626 RESID 117 (T): -1.177 0.543 0.953 -0.797 -0.194 -0.219 RESID 118 (T): 1.782 -0.127 0.302 0.206 0.137 0.907 RESID 119 (S): 0.911 0.001 0.523 -1.397 0.367 0.498 RESID 120 (K): 0.719 0.656 0.936 -0.419 -0.349 1.024 RESID 121 (Y): 3.239 ----- ----- 0.812 -0.385 0.979 RESID 122 (H): ----- ----- -0.199 ----- ----- ----- RESID 123 (T): 12.283 0.711 -0.725 0.262 -0.398 0.459 RESID 124 (K): -0.929 0.501 -0.553 -2.694 1.318 0.196 RESID 125 (G): 3.848 ----- -0.419 -0.127 ----- 0.353 RESID 126 (D): -1.289 -0.099 -0.753 0.456 -0.635 -0.074 RESID 127 (V): 1.923 0.192 -1.065 -0.853 1.940 0.137 RESID 128 (E): 0.069 -0.465 0.215 0.282 -1.062 0.025 RESID 129 (I): 3.508 -0.534 1.430 -0.222 -3.819 -0.931 RESID 130 (K): 4.557 -0.050 0.467 0.082 0.177 0.168 RESID 131 (E): -2.321 0.032 0.332 -0.671 -0.041 -0.192 RESID 132 (E): -0.602 -0.006 -0.481 0.316 -0.113 0.333 RESID 133 (H): 0.743 0.203 0.500 0.800 1.421 -0.149 RESID 134 (V): 0.391 0.304 2.030 -2.049 0.226 -0.645 RESID 135 (K): 1.643 0.122 -0.192 -0.399 -0.232 0.077 RESID 136 (A): 0.027 0.131 1.285 -0.021 -0.537 -0.064 RESID 137 (G): -0.934 ----- 0.636 0.008 ----- -0.057 RESID 138 (K): 2.260 0.132 0.087 -0.350 0.307 0.238 RESID 139 (E): -0.189 0.077 0.932 -0.404 -0.216 0.415 RESID 140 (K): 1.164 0.138 0.060 -0.188 0.108 -0.006 RESID 141 (A): 0.626 -0.134 -0.190 -0.036 0.066 -0.102 RESID 142 (A): -0.714 -0.264 0.664 -0.228 0.056 0.217 RESID 143 (H): -0.657 0.098 -0.197 -0.326 0.927 -0.359 RESID 144 (L): -0.486 0.196 0.124 0.166 -0.415 -0.072 RESID 145 (F): -0.673 -0.004 0.113 0.059 -0.130 0.464 RESID 146 (K): 1.598 0.229 -0.723 -0.829 0.133 0.474 RESID 147 (L): -1.296 0.033 1.349 -0.032 1.649 0.541 RESID 148 (I): 1.717 -0.228 -1.665 0.865 1.270 0.347 RESID 149 (E): 0.637 -0.382 -1.127 0.710 -0.498 0.686 RESID 150 (G): -3.903 ----- -0.606 0.180 ----- 0.338 RESID 151 (Y): -0.206 0.099 1.119 0.717 -1.841 -0.196 RESID 152 (L): 1.258 0.058 1.796 0.103 -0.733 0.436 RESID 153 (K): 1.976 -0.544 0.370 0.548 -0.278 0.202 RESID 154 (D): -0.751 -0.562 -1.505 -0.620 ----- -0.049 RESID 155 (H): -2.461 0.280 ----- -0.395 -3.008 -0.395 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 139 Average Difference: 0.261 +/- 3.243 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 159 Average Difference: -0.162 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 131 Average Difference: -0.003 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 149 Average Difference: 0.154 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 135 Average Difference: -0.178 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 139 Average Difference: -0.131 +/- 0.480 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 121.605 -1.695 RESID 3 (V): HA 4.920 4.920 4.390 0.530 RESID 3 (V): CA 61.020 61.020 61.437 -0.417 RESID 3 (V): CB 34.130 34.130 33.599 0.531 RESID 3 (V): H 7.630 7.630 8.011 -0.381 RESID 4 (Y): N 119.930 119.930 123.757 -3.827 RESID 4 (Y): HA 4.670 4.670 4.661 0.009 RESID 4 (Y): C 174.670 174.670 174.940 -0.270 RESID 4 (Y): CA 57.470 57.470 56.450 1.020 RESID 4 (Y): CB 41.270 41.270 40.574 0.696 RESID 4 (Y): H 8.660 8.660 8.369 0.291 RESID 5 (T): N 119.930 119.930 116.811 3.119 RESID 5 (T): HA 5.290 5.290 4.432 0.858 RESID 5 (T): C 173.180 173.180 173.390 -0.210 RESID 5 (T): CA 61.780 61.780 62.090 -0.310 RESID 5 (T): CB 70.360 70.360 69.852 0.508 RESID 5 (T): H 8.230 8.230 8.212 0.018 RESID 6 (Y): N 125.060 125.060 124.620 0.440 RESID 6 (Y): HA 5.290 5.290 4.748 0.542 RESID 6 (Y): C 174.380 174.380 174.185 0.195 RESID 6 (Y): CA 57.110 57.110 56.966 0.144 RESID 6 (Y): CB 41.850 41.850 40.704 1.146 RESID 6 (Y): H 9.210 9.210 8.490 0.720 RESID 7 (E): N 122.360 122.360 124.490 -2.130 RESID 7 (E): HA 5.360 5.360 4.906 0.454 RESID 7 (E): C 175.390 175.390 175.222 0.168 RESID 7 (E): CA 54.980 54.980 55.017 -0.037 RESID 7 (E): CB 33.050 33.050 32.449 0.601 RESID 7 (E): H 8.830 8.830 8.783 0.047 RESID 8 (N): N 119.960 119.960 124.444 -4.484 RESID 8 (N): HA 5.100 5.100 5.058 0.042 RESID 8 (N): CA 52.620 52.620 52.932 -0.312 RESID 8 (N): CB 43.210 43.210 41.575 1.635 RESID 8 (N): H 8.800 8.800 8.842 -0.042 RESID 9 (E): N 121.420 121.420 125.435 -4.015 RESID 9 (E): HA 5.600 5.600 4.877 0.723 RESID 9 (E): C 174.590 174.590 175.079 -0.489 RESID 9 (E): CA 54.770 54.770 55.512 -0.742 RESID 9 (E): CB 33.750 33.750 31.180 2.570 RESID 9 (E): H 8.330 8.330 8.740 -0.410 RESID 10 (F): N 121.240 121.240 125.378 -4.138 RESID 10 (F): HA 5.020 5.020 4.901 0.119 RESID 10 (F): C 173.880 173.880 173.651 0.229 RESID 10 (F): CA 55.550 55.550 57.114 -1.564 RESID 10 (F): CB 41.470 41.470 43.092 -1.622 RESID 10 (F): H 8.760 8.760 9.006 -0.246 RESID 11 (T): N 113.110 113.110 119.067 -5.957 RESID 11 (T): HA 5.170 5.170 4.957 0.213 RESID 11 (T): C 173.530 173.530 173.555 -0.025 RESID 11 (T): CA 60.940 60.940 60.335 0.605 RESID 11 (T): CB 71.260 71.260 69.719 1.541 RESID 11 (T): H 8.470 8.470 7.682 0.788 RESID 12 (S): N 115.490 115.490 121.496 -6.006 RESID 12 (S): C 173.530 173.530 172.827 0.703 RESID 12 (S): CA 56.460 56.460 56.646 -0.186 RESID 12 (S): CB 66.320 66.320 65.931 0.389 RESID 12 (S): H 8.870 8.870 9.192 -0.322 RESID 13 (D): N 126.650 126.650 119.864 6.786 RESID 13 (D): HA 4.740 4.740 4.583 0.157 RESID 13 (D): C 174.520 174.520 176.341 -1.821 RESID 13 (D): CA 55.030 55.030 53.840 1.190 RESID 13 (D): CB 41.000 41.000 40.997 0.003 RESID 13 (D): H 9.060 9.060 8.494 0.566 RESID 14 (I): N 123.580 123.580 114.564 9.016 RESID 14 (I): HA 4.350 4.350 3.905 0.445 RESID 14 (I): CA 57.390 57.390 60.740 -3.350 RESID 14 (I): CB 37.340 37.340 36.417 0.923 RESID 14 (I): H 8.470 8.470 8.337 0.133 RESID 15 (P): HA 4.440 4.440 4.580 -0.140 RESID 15 (P): C 177.130 177.130 177.803 -0.673 RESID 15 (P): CA 63.070 63.070 62.340 0.730 RESID 15 (P): CB 33.450 33.450 32.812 0.638 RESID 16 (A): N 126.780 126.780 125.770 1.010 RESID 16 (A): HA 4.000 4.000 3.999 0.001 RESID 16 (A): CA 57.100 57.100 57.048 0.052 RESID 16 (A): CB 16.300 16.300 16.084 0.216 RESID 16 (A): H 8.570 8.570 8.605 -0.035 RESID 17 (P): HA 3.900 3.900 4.368 -0.468 RESID 17 (P): C 179.610 179.610 179.244 0.366 RESID 17 (P): CA 66.010 66.010 65.298 0.712 RESID 17 (P): CB 30.900 30.900 31.269 -0.369 RESID 18 (K): N 116.630 116.630 119.090 -2.460 RESID 18 (K): HA 4.140 4.140 4.199 -0.059 RESID 18 (K): CA 59.270 59.270 59.527 -0.257 RESID 18 (K): CB 32.320 32.320 31.928 0.392 RESID 18 (K): H 6.710 6.710 8.104 -1.394 RESID 19 (L): N 118.930 118.930 120.268 -1.338 RESID 19 (L): HA 3.840 3.840 4.210 -0.370 RESID 19 (L): C 178.380 178.380 178.289 0.091 RESID 19 (L): CA 57.430 57.430 57.379 0.051 RESID 19 (L): CB 42.090 42.090 42.317 -0.227 RESID 19 (L): H 7.950 7.950 8.475 -0.525 RESID 20 (F): N 118.660 118.660 120.446 -1.786 RESID 20 (F): HA 3.850 3.850 4.289 -0.439 RESID 20 (F): C 177.680 177.680 177.075 0.605 RESID 20 (F): CA 62.880 62.880 61.721 1.159 RESID 20 (F): CB 39.420 39.420 39.387 0.033 RESID 20 (F): H 9.040 9.040 8.444 0.596 RESID 21 (K): N 118.430 118.430 118.836 -0.406 RESID 21 (K): HA 3.770 3.770 3.997 -0.227 RESID 21 (K): C 176.400 176.400 178.662 -2.262 RESID 21 (K): CA 60.160 60.160 59.804 0.356 RESID 21 (K): CB 33.000 33.000 32.423 0.577 RESID 21 (K): H 7.630 7.630 8.471 -0.841 RESID 22 (A): N 118.710 118.710 120.658 -1.948 RESID 22 (A): HA 4.770 4.770 4.432 0.338 RESID 22 (A): C 175.450 175.450 178.617 -3.167 RESID 22 (A): CA 55.540 55.540 54.174 1.366 RESID 22 (A): CB 20.200 20.200 18.729 1.471 RESID 22 (A): H 7.390 7.390 7.486 -0.096 RESID 23 (F): N 109.720 109.720 116.847 -7.127 RESID 23 (F): HA 4.240 4.240 4.168 0.072 RESID 23 (F): C 174.130 174.130 174.829 -0.699 RESID 23 (F): CA 58.320 58.320 60.002 -1.682 RESID 23 (F): CB 40.440 40.440 39.816 0.624 RESID 23 (F): H 8.400 8.400 7.793 0.607 RESID 24 (V): N 113.250 113.250 115.474 -2.224 RESID 24 (V): HA 3.320 3.320 3.490 -0.170 RESID 24 (V): C 177.660 177.660 177.428 0.232 RESID 24 (V): CA 63.500 63.500 63.016 0.484 RESID 24 (V): CB 30.880 30.880 32.360 -1.480 RESID 24 (V): H 7.220 7.220 7.263 -0.043 RESID 25 (L): N 116.250 116.250 121.236 -4.986 RESID 25 (L): HA 3.890 3.890 4.095 -0.205 RESID 25 (L): CA 57.910 57.910 57.288 0.622 RESID 25 (L): CB 41.000 41.000 42.141 -1.141 RESID 25 (L): H 7.180 7.180 7.640 -0.460 RESID 26 (D): N 117.160 117.160 117.250 -0.090 RESID 26 (D): HA 5.300 5.300 4.679 0.621 RESID 26 (D): C 177.300 177.300 176.074 1.226 RESID 26 (D): CA 53.170 53.170 54.127 -0.957 RESID 26 (D): CB 42.920 42.920 40.292 2.628 RESID 26 (D): H 8.070 8.070 7.693 0.377 RESID 27 (A): N 123.040 123.040 122.742 0.298 RESID 27 (A): HA 3.760 3.760 3.691 0.069 RESID 27 (A): C 178.900 178.900 178.507 0.393 RESID 27 (A): CA 56.040 56.040 54.837 1.203 RESID 27 (A): CB 19.430 19.430 18.489 0.941 RESID 27 (A): H 6.360 6.360 6.966 -0.606 RESID 28 (D): N 115.060 115.060 117.078 -2.018 RESID 28 (D): HA 3.980 3.980 4.282 -0.302 RESID 28 (D): C 175.850 175.850 176.215 -0.365 RESID 28 (D): CA 55.540 55.540 55.900 -0.360 RESID 28 (D): CB 39.640 39.640 40.816 -1.176 RESID 28 (D): H 8.290 8.290 8.450 -0.160 RESID 29 (N): N 113.110 113.110 115.168 -2.058 RESID 29 (N): HA 4.730 4.730 4.618 0.112 RESID 29 (N): C 176.430 176.430 176.676 -0.246 RESID 29 (N): CA 53.610 53.610 54.228 -0.618 RESID 29 (N): CB 40.260 40.260 39.021 1.239 RESID 29 (N): H 7.360 7.360 7.817 -0.457 RESID 30 (L): N 120.630 120.630 122.410 -1.780 RESID 30 (L): HA 4.020 4.020 3.799 0.221 RESID 30 (L): CA 57.800 57.800 57.245 0.555 RESID 30 (L): CB 42.780 42.780 41.462 1.318 RESID 30 (L): H 8.320 8.320 8.397 -0.077 RESID 31 (I): N 116.170 116.170 119.794 -3.624 RESID 31 (I): HA 3.650 3.650 3.676 -0.026 RESID 31 (I): CA 66.800 66.800 67.653 -0.853 RESID 31 (I): CB 33.910 33.910 35.322 -1.412 RESID 31 (I): H 8.140 8.140 7.362 0.778 RESID 32 (P): HA 4.520 4.520 4.264 0.256 RESID 32 (P): C 177.680 177.680 177.150 0.530 RESID 32 (P): CA 65.520 65.520 64.641 0.879 RESID 32 (P): CB 31.520 31.520 31.090 0.430 RESID 33 (K): N 112.410 112.410 117.498 -5.088 RESID 33 (K): HA 4.150 4.150 4.195 -0.045 RESID 33 (K): C 178.220 178.220 177.935 0.285 RESID 33 (K): CA 58.290 58.290 58.087 0.202 RESID 33 (K): CB 32.910 32.910 32.920 -0.011 RESID 33 (K): H 6.880 6.880 7.103 -0.223 RESID 34 (I): N 112.260 112.260 117.986 -5.726 RESID 34 (I): HA 4.320 4.320 3.990 0.330 RESID 34 (I): C 175.920 175.920 176.232 -0.312 RESID 34 (I): CA 61.820 61.820 63.314 -1.494 RESID 34 (I): CB 39.350 39.350 38.883 0.466 RESID 34 (I): H 7.560 7.560 7.680 -0.120 RESID 35 (A): N 124.420 124.420 120.513 3.907 RESID 35 (A): HA 4.970 4.970 4.781 0.189 RESID 35 (A): CA 50.360 50.360 50.242 0.118 RESID 35 (A): CB 19.260 19.260 18.827 0.433 RESID 35 (A): H 8.820 8.820 7.497 1.323 RESID 36 (P): HA 4.730 4.730 4.327 0.403 RESID 36 (P): C 177.890 177.890 177.437 0.453 RESID 36 (P): CA 64.240 64.240 64.484 -0.244 RESID 36 (P): CB 31.680 31.680 32.319 -0.639 RESID 37 (Q): N 115.580 115.580 115.824 -0.244 RESID 37 (Q): HA 4.250 4.250 4.132 0.118 RESID 37 (Q): C 177.740 177.740 177.598 0.142 RESID 37 (Q): CA 57.310 57.310 57.384 -0.074 RESID 37 (Q): CB 27.520 27.520 28.468 -0.948 RESID 37 (Q): H 8.660 8.660 8.306 0.354 RESID 38 (A): N 123.250 123.250 120.348 2.902 RESID 38 (A): HA 4.390 4.390 4.434 -0.044 RESID 38 (A): C 177.850 177.850 177.555 0.295 RESID 38 (A): CA 53.500 53.500 53.586 -0.086 RESID 38 (A): CB 19.830 19.830 19.328 0.502 RESID 38 (A): H 8.030 8.030 7.373 0.657 RESID 39 (V): N 117.330 117.330 115.304 2.026 RESID 39 (V): HA 4.130 4.130 4.220 -0.090 RESID 39 (V): C 172.750 172.750 175.081 -2.331 RESID 39 (V): CA 62.450 62.450 60.851 1.599 RESID 39 (V): CB 32.630 32.630 34.104 -1.474 RESID 39 (V): H 7.660 7.660 7.301 0.359 RESID 40 (K): N 125.270 125.270 126.424 -1.154 RESID 40 (K): HA 4.460 4.460 4.192 0.268 RESID 40 (K): C 177.240 177.240 176.492 0.748 RESID 40 (K): CA 57.450 57.450 58.365 -0.915 RESID 40 (K): CB 34.000 34.000 33.485 0.515 RESID 40 (K): H 8.910 8.910 8.952 -0.042 RESID 41 (C): N 112.210 112.210 114.972 -2.762 RESID 41 (C): HA 4.560 4.560 4.379 0.181 RESID 41 (C): C 170.900 170.900 172.190 -1.290 RESID 41 (C): CA 57.020 57.020 58.978 -1.958 RESID 41 (C): CB 29.800 29.800 30.058 -0.258 RESID 41 (C): H 7.680 7.680 7.524 0.156 RESID 42 (A): N 125.620 125.620 129.223 -3.603 RESID 42 (A): HA 5.220 5.220 4.973 0.247 RESID 42 (A): C 175.690 175.690 176.208 -0.518 RESID 42 (A): CA 50.980 50.980 51.078 -0.098 RESID 42 (A): CB 22.000 22.000 19.767 2.233 RESID 42 (A): H 8.700 8.700 8.421 0.279 RESID 43 (E): N 120.730 120.730 123.549 -2.819 RESID 43 (E): HA 4.660 4.660 4.734 -0.075 RESID 43 (E): CA 54.370 54.370 54.753 -0.383 RESID 43 (E): CB 34.120 34.120 34.160 -0.040 RESID 43 (E): H 8.810 8.810 8.445 0.365 RESID 44 (I): HA 4.040 4.040 4.571 -0.531 RESID 44 (I): C 176.190 176.190 176.123 0.067 RESID 44 (I): CA 61.990 61.990 60.653 1.337 RESID 44 (I): CB 37.780 37.780 38.557 -0.777 RESID 45 (L): N 129.030 129.030 129.551 -0.521 RESID 45 (L): HA 4.450 4.450 4.221 0.229 RESID 45 (L): C 177.270 177.270 176.697 0.573 RESID 45 (L): CA 56.010 56.010 56.741 -0.731 RESID 45 (L): CB 42.480 42.480 42.988 -0.508 RESID 45 (L): H 9.090 9.090 8.760 0.330 RESID 46 (E): N 116.640 116.640 113.584 3.056 RESID 46 (E): HA 4.610 4.610 4.447 0.163 RESID 46 (E): C 174.840 174.840 175.468 -0.628 RESID 46 (E): CA 55.610 55.610 55.419 0.191 RESID 46 (E): CB 33.570 33.570 32.819 0.751 RESID 46 (E): H 7.700 7.700 7.494 0.206 RESID 47 (G): N 110.230 110.230 110.237 -0.007 RESID 47 (G): C 173.630 173.630 173.864 -0.234 RESID 47 (G): CA 44.680 44.680 45.736 -1.056 RESID 47 (G): H 8.620 8.620 8.775 -0.155 RESID 48 (D): N 115.220 115.220 120.569 -5.349 RESID 48 (D): HA 4.770 4.770 4.328 0.442 RESID 48 (D): C 177.340 177.340 175.753 1.587 RESID 48 (D): CA 52.920 52.920 54.808 -1.888 RESID 48 (D): CB 41.680 41.680 39.414 2.266 RESID 48 (D): H 7.960 7.960 8.441 -0.481 RESID 49 (G): N 110.900 110.900 101.907 8.993 RESID 49 (G): C 174.750 174.750 174.185 0.565 RESID 49 (G): CA 45.310 45.310 45.158 0.152 RESID 49 (G): H 8.750 8.750 8.411 0.339 RESID 50 (G): N 107.020 107.020 108.723 -1.703 RESID 50 (G): CA 43.600 43.600 43.139 0.460 RESID 50 (G): H 8.300 8.300 8.235 0.065 RESID 51 (P): HA 3.960 3.960 4.237 -0.277 RESID 51 (P): C 176.780 176.780 176.821 -0.041 RESID 51 (P): CA 65.000 65.000 63.237 1.762 RESID 51 (P): CB 31.870 31.870 31.989 -0.119 RESID 52 (G): N 114.320 114.320 114.457 -0.137 RESID 52 (G): C 174.170 174.170 174.174 -0.004 RESID 52 (G): CA 44.680 44.680 45.647 -0.967 RESID 52 (G): H 9.240 9.240 8.898 0.342 RESID 53 (T): N 118.900 118.900 116.132 2.768 RESID 53 (T): HA 4.660 4.660 4.591 0.069 RESID 53 (T): C 173.510 173.510 174.149 -0.639 RESID 53 (T): CA 64.580 64.580 63.593 0.987 RESID 53 (T): CB 70.070 70.070 70.187 -0.117 RESID 53 (T): H 7.910 7.910 7.367 0.543 RESID 54 (I): N 124.830 124.830 125.950 -1.120 RESID 54 (I): HA 5.310 5.310 4.614 0.696 RESID 54 (I): C 175.260 175.260 175.009 0.251 RESID 54 (I): CA 59.870 59.870 58.801 1.069 RESID 54 (I): CB 39.450 39.450 38.314 1.136 RESID 54 (I): H 8.550 8.550 8.421 0.129 RESID 55 (K): N 126.970 126.970 125.667 1.303 RESID 55 (K): HA 5.300 5.300 5.141 0.159 RESID 55 (K): C 173.950 173.950 175.630 -1.680 RESID 55 (K): CA 53.830 53.830 54.507 -0.677 RESID 55 (K): CB 36.730 36.730 36.089 0.641 RESID 55 (K): H 9.400 9.400 9.134 0.266 RESID 56 (K): N 124.220 124.220 124.536 -0.316 RESID 56 (K): HA 5.280 5.280 4.882 0.398 RESID 56 (K): C 175.230 175.230 174.340 0.890 RESID 56 (K): CA 54.790 54.790 55.619 -0.829 RESID 56 (K): CB 36.060 36.060 36.355 -0.295 RESID 56 (K): H 9.360 9.360 9.083 0.277 RESID 57 (I): N 132.380 132.380 127.906 4.474 RESID 57 (I): HA 4.640 4.640 4.623 0.017 RESID 57 (I): C 174.840 174.840 174.696 0.144 RESID 57 (I): CA 60.480 60.480 59.892 0.588 RESID 57 (I): CB 39.270 39.270 41.341 -2.071 RESID 57 (I): H 9.240 9.240 9.273 -0.033 RESID 58 (T): N 122.310 122.310 122.467 -0.157 RESID 58 (T): HA 5.180 5.180 4.766 0.414 RESID 58 (T): C 174.260 174.260 173.585 0.675 RESID 58 (T): CA 61.720 61.720 61.373 0.346 RESID 58 (T): CB 70.640 70.640 70.054 0.586 RESID 58 (T): H 8.720 8.720 8.121 0.599 RESID 59 (F): N 124.570 124.570 126.249 -1.679 RESID 59 (F): HA 5.020 5.020 4.699 0.321 RESID 59 (F): C 174.510 174.510 175.894 -1.384 RESID 59 (F): CA 56.450 56.450 58.035 -1.585 RESID 59 (F): CB 41.010 41.010 40.230 0.779 RESID 59 (F): H 8.570 8.570 8.374 0.196 RESID 60 (G): N 104.600 104.600 112.298 -7.698 RESID 60 (G): C 173.500 173.500 174.181 -0.681 RESID 60 (G): CA 44.830 44.830 44.937 -0.107 RESID 60 (G): H 7.800 7.800 8.542 -0.742 RESID 61 (E): N 119.400 119.400 122.568 -3.168 RESID 61 (E): HA 4.110 4.110 4.108 0.002 RESID 61 (E): CA 56.800 56.800 58.319 -1.520 RESID 61 (E): CB 30.940 30.940 29.594 1.346 RESID 61 (E): H 8.290 8.290 8.761 -0.471 RESID 62 (G): N 110.940 110.940 105.700 5.240 RESID 62 (G): CA 46.200 46.200 44.761 1.440 RESID 62 (G): H 8.870 8.870 7.889 0.981 RESID 66 (G): C 176.930 176.930 173.115 3.815 RESID 66 (G): CA 45.080 45.080 45.441 -0.361 RESID 67 (Y): N 115.490 115.490 119.830 -4.340 RESID 67 (Y): HA 5.580 5.580 5.571 0.009 RESID 67 (Y): C 175.470 175.470 173.787 1.683 RESID 67 (Y): CA 55.920 55.920 56.078 -0.159 RESID 67 (Y): CB 41.720 41.720 41.657 0.063 RESID 67 (Y): H 8.110 8.110 7.819 0.291 RESID 68 (V): N 111.980 111.980 121.754 -9.774 RESID 68 (V): HA 5.020 5.020 4.593 0.427 RESID 68 (V): C 175.480 175.480 174.846 0.634 RESID 68 (V): CA 59.500 59.500 61.223 -1.723 RESID 68 (V): CB 36.460 36.460 36.143 0.317 RESID 68 (V): H 8.840 8.840 8.773 0.067 RESID 69 (K): N 118.430 118.430 122.788 -4.358 RESID 69 (K): HA 5.700 5.700 5.064 0.636 RESID 69 (K): C 175.740 175.740 174.926 0.814 RESID 69 (K): CA 55.370 55.370 54.484 0.886 RESID 69 (K): CB 36.580 36.580 35.966 0.614 RESID 69 (K): H 8.590 8.590 9.052 -0.462 RESID 70 (H): N 122.590 122.590 121.210 1.380 RESID 70 (H): HA 6.190 6.190 5.398 0.792 RESID 70 (H): C 174.590 174.590 173.701 0.889 RESID 70 (H): CA 51.840 51.840 55.367 -3.527 RESID 70 (H): CB 36.010 36.010 33.369 2.641 RESID 70 (H): H 9.160 9.160 8.572 0.588 RESID 71 (K): N 122.760 122.760 123.501 -0.741 RESID 71 (K): HA 5.490 5.490 5.524 -0.034 RESID 71 (K): C 175.500 175.500 174.876 0.624 RESID 71 (K): CA 54.040 54.040 53.755 0.285 RESID 71 (K): CB 35.870 35.870 36.378 -0.508 RESID 71 (K): H 9.460 9.460 9.386 0.074 RESID 72 (I): N 127.870 127.870 125.990 1.880 RESID 72 (I): HA 3.880 3.880 4.269 -0.389 RESID 72 (I): C 175.430 175.430 175.566 -0.136 RESID 72 (I): CA 62.400 62.400 60.546 1.854 RESID 72 (I): CB 38.040 38.040 39.494 -1.454 RESID 72 (I): H 9.320 9.320 8.700 0.620 RESID 73 (H): N 127.690 127.690 125.690 2.000 RESID 73 (H): HA 5.120 5.120 4.726 0.394 RESID 73 (H): C 176.240 176.240 174.996 1.244 RESID 73 (H): CA 56.970 56.970 57.767 -0.797 RESID 73 (H): CB 31.940 31.940 31.951 -0.011 RESID 73 (H): H 9.080 9.080 8.530 0.550 RESID 74 (S): N 110.900 110.900 113.037 -2.137 RESID 74 (S): HA 4.760 4.760 4.633 0.127 RESID 74 (S): C 172.620 172.620 172.203 0.417 RESID 74 (S): CA 57.880 57.880 58.390 -0.510 RESID 74 (S): CB 66.790 66.790 64.318 2.472 RESID 74 (S): H 8.180 8.180 7.666 0.514 RESID 75 (I): N 123.780 123.780 119.707 4.073 RESID 75 (I): HA 4.680 4.680 4.864 -0.184 RESID 75 (I): C 174.010 174.010 174.282 -0.272 RESID 75 (I): CA 62.140 62.140 59.596 2.544 RESID 75 (I): CB 41.310 41.310 41.879 -0.569 RESID 75 (I): H 8.730 8.730 8.236 0.494 RESID 76 (D): N 127.280 127.280 126.610 0.670 RESID 76 (D): HA 5.080 5.080 5.075 0.005 RESID 76 (D): C 176.680 176.680 176.062 0.618 RESID 76 (D): CA 52.130 52.130 53.081 -0.951 RESID 76 (D): CB 41.550 41.550 41.517 0.034 RESID 76 (D): H 9.110 9.110 9.096 0.014 RESID 77 (K): N 122.400 122.400 123.164 -0.764 RESID 77 (K): HA 3.980 3.980 3.831 0.149 RESID 77 (K): C 175.980 175.980 177.914 -1.934 RESID 77 (K): CA 57.420 57.420 59.769 -2.349 RESID 77 (K): CB 32.780 32.780 32.559 0.222 RESID 77 (K): H 8.890 8.890 8.728 0.162 RESID 78 (V): N 119.300 119.300 118.100 1.200 RESID 78 (V): HA 3.660 3.660 3.550 0.110 RESID 78 (V): C 176.290 176.290 176.270 0.020 RESID 78 (V): CA 64.420 64.420 64.806 -0.386 RESID 78 (V): CB 32.100 32.100 31.652 0.448 RESID 78 (V): H 8.110 8.110 7.967 0.143 RESID 79 (N): N 114.400 114.400 113.901 0.499 RESID 79 (N): HA 4.480 4.480 4.594 -0.114 RESID 79 (N): C 173.670 173.670 174.633 -0.963 RESID 79 (N): CA 52.540 52.540 52.740 -0.200 RESID 79 (N): CB 39.090 39.090 37.508 1.582 RESID 79 (N): H 7.700 7.700 7.990 -0.290 RESID 80 (H): N 115.530 115.530 113.790 1.740 RESID 80 (H): C 173.450 173.450 173.259 0.191 RESID 80 (H): CA 56.530 56.530 56.787 -0.257 RESID 80 (H): CB 27.200 27.200 26.720 0.480 RESID 80 (H): H 6.980 6.980 6.879 0.101 RESID 81 (T): N 109.600 109.600 114.008 -4.408 RESID 81 (T): HA 5.730 5.730 5.186 0.544 RESID 81 (T): C 172.980 172.980 172.993 -0.013 RESID 81 (T): CA 60.190 60.190 62.211 -2.021 RESID 81 (T): CB 71.740 71.740 71.306 0.434 RESID 81 (T): H 7.990 7.990 7.761 0.229 RESID 82 (Y): N 125.000 125.000 128.899 -3.899 RESID 82 (Y): HA 5.700 5.700 4.974 0.726 RESID 82 (Y): C 173.600 173.600 173.049 0.551 RESID 82 (Y): CA 55.330 55.330 57.170 -1.840 RESID 82 (Y): CB 42.810 42.810 42.217 0.593 RESID 82 (Y): H 9.300 9.300 9.649 -0.349 RESID 83 (S): N 121.820 121.820 123.017 -1.197 RESID 83 (S): HA 5.670 5.670 5.156 0.514 RESID 83 (S): C 173.490 173.490 172.720 0.770 RESID 83 (S): CA 56.420 56.420 56.331 0.089 RESID 83 (S): CB 65.520 65.520 65.069 0.451 RESID 83 (S): H 9.090 9.090 7.989 1.101 RESID 84 (Y): N 122.970 122.970 124.195 -1.225 RESID 84 (Y): HA 5.230 5.230 5.162 0.068 RESID 84 (Y): C 172.530 172.530 172.800 -0.270 RESID 84 (Y): CA 56.420 56.420 56.137 0.283 RESID 84 (Y): CB 40.950 40.950 41.300 -0.350 RESID 84 (Y): H 8.790 8.790 9.000 -0.210 RESID 85 (S): N 114.200 114.200 113.129 1.071 RESID 85 (S): HA 5.700 5.700 5.304 0.396 RESID 85 (S): C 173.180 173.180 172.654 0.526 RESID 85 (S): CA 57.510 57.510 57.068 0.442 RESID 85 (S): CB 65.940 65.940 67.199 -1.259 RESID 85 (S): H 9.350 9.350 9.447 -0.097 RESID 86 (L): N 128.880 128.880 122.563 6.317 RESID 86 (L): HA 5.230 5.230 4.917 0.313 RESID 86 (L): C 176.230 176.230 176.156 0.074 RESID 86 (L): CA 55.590 55.590 53.999 1.591 RESID 86 (L): CB 44.150 44.150 44.409 -0.259 RESID 86 (L): H 9.900 9.900 9.268 0.632 RESID 87 (I): N 115.900 115.900 126.706 -10.806 RESID 87 (I): HA 4.930 4.930 4.112 0.818 RESID 87 (I): C 176.080 176.080 176.404 -0.324 RESID 87 (I): CA 61.270 61.270 61.440 -0.170 RESID 87 (I): CB 39.830 39.830 38.284 1.546 RESID 87 (I): H 8.180 8.180 8.767 -0.587 RESID 88 (E): N 121.920 121.920 117.808 4.112 RESID 88 (E): HA 4.510 4.510 4.427 0.083 RESID 88 (E): C 174.020 174.020 175.091 -1.071 RESID 88 (E): CA 57.040 57.040 54.982 2.058 RESID 88 (E): CB 34.970 34.970 32.679 2.291 RESID 88 (E): H 7.650 7.650 7.796 -0.146 RESID 89 (G): N 111.650 111.650 107.194 4.456 RESID 89 (G): C 173.800 173.800 173.328 0.472 RESID 89 (G): CA 44.950 44.950 44.815 0.135 RESID 89 (G): H 8.830 8.830 8.068 0.762 RESID 90 (D): N 119.650 119.650 122.406 -2.756 RESID 90 (D): HA 4.360 4.360 4.422 -0.062 RESID 90 (D): C 176.570 176.570 177.502 -0.932 RESID 90 (D): CA 57.040 57.040 56.622 0.418 RESID 90 (D): CB 41.280 41.280 40.691 0.589 RESID 90 (D): H 8.430 8.430 8.626 -0.196 RESID 91 (A): N 118.530 118.530 120.619 -2.089 RESID 91 (A): HA 4.240 4.240 4.176 0.064 RESID 91 (A): C 177.740 177.740 178.557 -0.817 RESID 91 (A): CA 53.210 53.210 54.053 -0.843 RESID 91 (A): CB 19.310 19.310 18.835 0.475 RESID 91 (A): H 7.810 7.810 7.912 -0.102 RESID 92 (L): N 117.330 117.330 116.865 0.465 RESID 92 (L): HA 4.460 4.460 4.318 0.142 RESID 92 (L): C 176.210 176.210 176.957 -0.747 RESID 92 (L): CA 54.020 54.020 55.877 -1.857 RESID 92 (L): CB 40.210 40.210 42.483 -2.273 RESID 92 (L): H 7.600 7.600 7.127 0.473 RESID 93 (S): N 115.780 115.780 112.842 2.938 RESID 93 (S): HA 4.620 4.620 4.007 0.613 RESID 93 (S): C 173.970 173.970 174.849 -0.879 RESID 93 (S): CA 57.730 57.730 58.936 -1.206 RESID 93 (S): CB 64.920 64.920 63.492 1.428 RESID 93 (S): H 7.910 7.910 8.327 -0.417 RESID 94 (E): N 119.400 119.400 120.408 -1.008 RESID 94 (E): HA 4.160 4.160 4.321 -0.161 RESID 94 (E): C 176.570 176.570 177.036 -0.466 RESID 94 (E): CA 58.700 58.700 58.339 0.361 RESID 94 (E): CB 29.210 29.210 29.629 -0.419 RESID 94 (E): H 8.850 8.850 8.778 0.072 RESID 95 (N): N 113.460 113.460 116.722 -3.262 RESID 95 (N): HA 4.800 4.800 4.602 0.198 RESID 95 (N): C 174.070 174.070 174.968 -0.898 RESID 95 (N): CA 54.120 54.120 55.201 -1.081 RESID 95 (N): CB 39.350 39.350 39.568 -0.218 RESID 95 (N): H 8.290 8.290 7.694 0.596 RESID 96 (I): N 120.610 120.610 113.292 7.318 RESID 96 (I): HA 4.190 4.190 4.550 -0.360 RESID 96 (I): CA 60.930 60.930 60.634 0.296 RESID 96 (I): CB 38.870 38.870 40.752 -1.883 RESID 96 (I): H 7.770 7.770 7.529 0.241 RESID 97 (E): N 126.670 126.670 125.038 1.632 RESID 97 (E): HA 4.790 4.790 4.562 0.228 RESID 97 (E): CA 56.200 56.200 55.950 0.250 RESID 97 (E): CB 32.950 32.950 31.497 1.453 RESID 97 (E): H 8.460 8.460 8.544 -0.084 RESID 98 (K): HA 4.710 4.710 4.552 0.158 RESID 98 (K): C 173.650 173.650 174.294 -0.644 RESID 98 (K): CA 55.970 55.970 56.890 -0.920 RESID 98 (K): CB 34.800 34.800 33.409 1.391 RESID 99 (I): N 120.290 120.290 125.931 -5.641 RESID 99 (I): HA 4.790 4.790 4.831 -0.041 RESID 99 (I): C 174.690 174.690 174.008 0.682 RESID 99 (I): CA 60.300 60.300 59.812 0.487 RESID 99 (I): CB 41.550 41.550 40.789 0.761 RESID 99 (I): H 7.720 7.720 8.251 -0.531 RESID 100 (D): N 126.970 126.970 127.509 -0.539 RESID 100 (D): HA 5.100 5.100 4.834 0.266 RESID 100 (D): C 174.490 174.490 174.162 0.328 RESID 100 (D): CA 52.630 52.630 52.494 0.136 RESID 100 (D): CB 42.850 42.850 42.378 0.472 RESID 100 (D): H 9.220 9.220 8.002 1.218 RESID 101 (Y): N 120.640 120.640 124.515 -3.875 RESID 101 (Y): HA 5.280 5.280 4.985 0.295 RESID 101 (Y): C 175.740 175.740 174.913 0.827 RESID 101 (Y): CA 56.980 56.980 56.493 0.487 RESID 101 (Y): CB 41.640 41.640 41.463 0.177 RESID 101 (Y): H 9.140 9.140 8.825 0.315 RESID 102 (E): N 122.040 122.040 123.245 -1.205 RESID 102 (E): HA 5.130 5.130 4.957 0.173 RESID 102 (E): C 175.360 175.360 175.421 -0.061 RESID 102 (E): CA 55.870 55.870 55.321 0.549 RESID 102 (E): CB 33.070 33.070 33.508 -0.438 RESID 102 (E): H 8.670 8.670 8.858 -0.188 RESID 103 (T): N 125.840 125.840 120.954 4.886 RESID 103 (T): HA 5.580 5.580 4.936 0.644 RESID 103 (T): C 172.780 172.780 172.988 -0.208 RESID 103 (T): CA 62.150 62.150 61.741 0.409 RESID 103 (T): CB 71.750 71.750 71.256 0.494 RESID 103 (T): H 9.550 9.550 9.366 0.184 RESID 104 (K): N 126.990 126.990 128.279 -1.289 RESID 104 (K): HA 5.240 5.240 4.847 0.393 RESID 104 (K): C 174.300 174.300 174.232 0.068 RESID 104 (K): CA 55.330 55.330 55.371 -0.041 RESID 104 (K): CB 35.940 35.940 35.728 0.211 RESID 104 (K): H 9.430 9.430 8.576 0.854 RESID 105 (L): N 124.700 124.700 127.578 -2.878 RESID 105 (L): HA 5.210 5.210 4.755 0.455 RESID 105 (L): C 175.780 175.780 176.188 -0.408 RESID 105 (L): CA 54.620 54.620 53.573 1.047 RESID 105 (L): CB 41.950 41.950 41.519 0.431 RESID 105 (L): H 8.410 8.410 8.367 0.043 RESID 106 (V): N 123.290 123.290 123.217 0.073 RESID 106 (V): HA 4.430 4.430 4.391 0.039 RESID 106 (V): C 175.560 175.560 174.790 0.770 RESID 106 (V): CA 60.470 60.470 60.179 0.291 RESID 106 (V): CB 35.020 35.020 35.529 -0.509 RESID 106 (V): H 9.180 9.180 9.213 -0.033 RESID 107 (S): N 121.800 121.800 121.064 0.736 RESID 107 (S): HA 4.660 4.660 4.986 -0.326 RESID 107 (S): C 173.600 173.600 173.562 0.038 RESID 107 (S): CA 59.860 59.860 56.944 2.916 RESID 107 (S): CB 63.250 63.250 64.728 -1.478 RESID 107 (S): H 8.910 8.910 8.429 0.481 RESID 108 (A): N 129.210 129.210 126.463 2.747 RESID 108 (A): HA 4.630 4.630 4.868 -0.238 RESID 108 (A): CA 49.620 49.620 48.842 0.778 RESID 108 (A): CB 18.800 18.800 18.747 0.053 RESID 108 (A): H 8.310 8.310 8.536 -0.226 RESID 109 (P): HA 4.420 4.420 4.233 0.187 RESID 109 (P): CA 63.700 63.700 64.786 -1.086 RESID 109 (P): CB 32.200 32.200 31.443 0.757 RESID 110 (H): HA 4.770 4.770 4.525 0.245 RESID 110 (H): C 175.760 175.760 176.267 -0.507 RESID 110 (H): CA 55.390 55.390 56.617 -1.227 RESID 110 (H): CB 29.410 29.410 29.652 -0.242 RESID 111 (G): N 108.720 108.720 108.013 0.707 RESID 111 (G): C 174.390 174.390 173.897 0.493 RESID 111 (G): CA 45.130 45.130 45.218 -0.088 RESID 111 (G): H 7.730 7.730 7.795 -0.065 RESID 112 (G): N 107.670 107.670 108.014 -0.344 RESID 112 (G): C 174.150 174.150 172.918 1.232 RESID 112 (G): CA 44.420 44.420 43.949 0.471 RESID 112 (G): H 7.600 7.600 7.880 -0.280 RESID 113 (T): N 119.830 119.830 117.119 2.711 RESID 113 (T): HA 5.060 5.060 4.996 0.064 RESID 113 (T): C 173.250 173.250 173.632 -0.382 RESID 113 (T): CA 62.990 62.990 62.074 0.916 RESID 113 (T): CB 72.270 72.270 70.871 1.399 RESID 113 (T): H 9.070 9.070 8.157 0.913 RESID 114 (I): N 127.600 127.600 127.457 0.143 RESID 114 (I): HA 4.510 4.510 4.419 0.091 RESID 114 (I): C 174.370 174.370 174.536 -0.166 RESID 114 (I): CA 61.160 61.160 60.956 0.204 RESID 114 (I): CB 39.970 39.970 39.761 0.209 RESID 114 (I): H 9.490 9.490 9.387 0.103 RESID 115 (I): N 129.200 129.200 127.864 1.336 RESID 115 (I): HA 4.500 4.500 4.865 -0.365 RESID 115 (I): C 175.000 175.000 174.950 0.050 RESID 115 (I): CA 61.400 61.400 60.215 1.185 RESID 115 (I): CB 38.000 38.000 40.144 -2.144 RESID 115 (I): H 9.220 9.220 9.296 -0.076 RESID 116 (K): N 127.550 127.550 129.126 -1.576 RESID 116 (K): HA 5.170 5.170 5.216 -0.046 RESID 116 (K): C 176.300 176.300 175.888 0.412 RESID 116 (K): CA 55.370 55.370 55.153 0.217 RESID 116 (K): CB 34.580 34.580 34.292 0.288 RESID 116 (K): H 9.130 9.130 8.682 0.448 RESID 117 (T): N 120.940 120.940 122.551 -1.611 RESID 117 (T): HA 5.730 5.730 5.541 0.189 RESID 117 (T): C 174.620 174.620 173.816 0.804 RESID 117 (T): CA 60.990 60.990 61.587 -0.596 RESID 117 (T): CB 71.750 71.750 71.888 -0.138 RESID 117 (T): H 9.020 9.020 8.800 0.220 RESID 118 (T): N 125.750 125.750 123.615 2.135 RESID 118 (T): HA 5.170 5.170 5.240 -0.070 RESID 118 (T): C 173.760 173.760 173.478 0.282 RESID 118 (T): CA 61.800 61.800 61.452 0.348 RESID 118 (T): CB 70.720 70.720 70.953 -0.233 RESID 118 (T): H 9.500 9.500 8.658 0.843 RESID 119 (S): N 122.250 122.250 121.203 1.047 RESID 119 (S): HA 5.270 5.270 5.350 -0.080 RESID 119 (S): C 172.960 172.960 172.613 0.347 RESID 119 (S): CA 55.860 55.860 56.967 -1.107 RESID 119 (S): CB 66.720 66.720 66.302 0.418 RESID 119 (S): H 9.410 9.410 8.642 0.768 RESID 120 (K): N 124.120 124.120 123.435 0.685 RESID 120 (K): HA 5.240 5.240 4.669 0.571 RESID 120 (K): C 174.780 174.780 173.758 1.022 RESID 120 (K): CA 54.830 54.830 54.954 -0.124 RESID 120 (K): CB 36.160 36.160 36.860 -0.700 RESID 120 (K): H 9.150 9.150 7.616 1.534 RESID 121 (Y): N 126.500 126.500 120.149 6.351 RESID 121 (Y): CA 58.000 58.000 56.106 1.894 RESID 121 (Y): CB 40.200 40.200 41.407 -1.207 RESID 121 (Y): H 9.800 9.800 8.536 1.264 RESID 122 (H): C 174.670 174.670 174.045 0.625 RESID 123 (T): N 125.750 125.750 110.735 15.015 RESID 123 (T): HA 5.400 5.400 4.575 0.825 RESID 123 (T): C 174.460 174.460 174.621 -0.161 RESID 123 (T): CA 60.230 60.230 60.230 -0.000 RESID 123 (T): CB 71.260 71.260 71.200 0.060 RESID 123 (T): H 8.920 8.920 8.122 0.798 RESID 124 (K): N 121.170 121.170 122.822 -1.652 RESID 124 (K): HA 4.760 4.760 4.072 0.688 RESID 124 (K): C 176.450 176.450 177.180 -0.730 RESID 124 (K): CA 55.510 55.510 58.789 -3.279 RESID 124 (K): CB 33.900 33.900 32.654 1.246 RESID 124 (K): H 8.590 8.590 8.693 -0.103 RESID 125 (G): N 110.070 110.070 106.024 4.046 RESID 125 (G): C 173.620 173.620 173.877 -0.257 RESID 125 (G): CA 45.270 45.270 45.224 0.046 RESID 125 (G): H 8.390 8.390 8.566 -0.176 RESID 126 (D): N 120.070 120.070 117.903 2.167 RESID 126 (D): HA 4.670 4.670 4.631 0.039 RESID 126 (D): C 175.580 175.580 176.302 -0.722 RESID 126 (D): CA 54.290 54.290 53.361 0.929 RESID 126 (D): CB 40.360 40.360 39.565 0.795 RESID 126 (D): H 8.440 8.440 8.059 0.381 RESID 127 (V): N 119.620 119.620 119.913 -0.293 RESID 127 (V): HA 4.240 4.240 3.813 0.427 RESID 127 (V): C 174.610 174.610 176.217 -1.607 RESID 127 (V): CA 61.230 61.230 63.678 -2.448 RESID 127 (V): CB 34.250 34.250 31.883 2.367 RESID 127 (V): H 7.620 7.620 8.332 -0.712 RESID 128 (E): N 125.030 125.030 116.644 8.386 RESID 128 (E): HA 4.130 4.130 4.126 0.004 RESID 128 (E): C 175.680 175.680 174.981 0.699 RESID 128 (E): CA 55.540 55.540 56.702 -1.162 RESID 128 (E): CB 30.790 30.790 30.643 0.147 RESID 128 (E): H 8.330 8.330 7.976 0.354 RESID 129 (I): N 124.070 124.070 122.170 1.900 RESID 129 (I): HA 3.960 3.960 4.343 -0.383 RESID 129 (I): C 175.960 175.960 174.220 1.740 RESID 129 (I): CA 59.350 59.350 59.314 0.036 RESID 129 (I): CB 36.680 36.680 40.980 -4.300 RESID 129 (I): H 7.380 7.380 8.173 -0.793 RESID 130 (K): N 127.800 127.800 123.242 4.558 RESID 130 (K): HA 4.280 4.280 4.293 -0.013 RESID 130 (K): C 177.660 177.660 176.846 0.814 RESID 130 (K): CA 55.850 55.850 55.707 0.143 RESID 130 (K): CB 32.810 32.810 32.769 0.041 RESID 130 (K): H 8.790 8.790 8.628 0.162 RESID 131 (E): N 125.060 125.060 127.572 -2.512 RESID 131 (E): HA 3.810 3.810 3.832 -0.022 RESID 131 (E): C 178.630 178.630 178.158 0.472 RESID 131 (E): CA 59.510 59.510 60.305 -0.795 RESID 131 (E): CB 29.300 29.300 29.623 -0.323 RESID 131 (E): H 8.880 8.880 9.111 -0.231 RESID 132 (E): N 117.220 117.220 116.843 0.377 RESID 132 (E): HA 3.980 3.980 3.960 0.020 RESID 132 (E): C 178.630 178.630 179.029 -0.399 RESID 132 (E): CA 59.610 59.610 59.360 0.250 RESID 132 (E): CB 28.980 28.980 29.101 -0.121 RESID 132 (E): H 9.200 9.200 8.898 0.302 RESID 133 (H): N 119.810 119.810 118.930 0.880 RESID 133 (H): HA 4.470 4.470 4.258 0.212 RESID 133 (H): C 178.430 178.430 177.931 0.499 RESID 133 (H): CA 59.130 59.130 58.298 0.832 RESID 133 (H): CB 31.320 31.320 29.860 1.460 RESID 133 (H): H 7.500 7.500 7.481 0.019 RESID 134 (V): N 120.370 120.370 119.069 1.301 RESID 134 (V): HA 3.650 3.650 3.474 0.176 RESID 134 (V): C 179.170 179.170 177.256 1.914 RESID 134 (V): CA 65.180 65.180 65.064 0.116 RESID 134 (V): CB 31.710 31.710 30.541 1.169 RESID 134 (V): H 7.290 7.290 7.708 -0.418 RESID 135 (K): N 121.310 121.310 120.379 0.931 RESID 135 (K): HA 3.960 3.960 3.798 0.162 RESID 135 (K): C 178.310 178.310 178.438 -0.128 RESID 135 (K): CA 59.330 59.330 59.859 -0.529 RESID 135 (K): CB 32.180 32.180 32.317 -0.137 RESID 135 (K): H 8.310 8.310 8.426 -0.116 RESID 136 (A): N 121.150 121.150 120.519 0.631 RESID 136 (A): HA 4.230 4.230 4.088 0.142 RESID 136 (A): C 180.930 180.930 179.492 1.438 RESID 136 (A): CA 55.020 55.020 55.381 -0.361 RESID 136 (A): CB 17.750 17.750 17.812 -0.062 RESID 136 (A): H 7.950 7.950 7.935 0.015 RESID 137 (G): N 105.640 105.640 106.385 -0.745 RESID 137 (G): C 177.000 177.000 176.590 0.410 RESID 137 (G): CA 47.160 47.160 47.037 0.123 RESID 137 (G): H 7.930 7.930 7.795 0.135 RESID 138 (K): N 124.210 124.210 122.327 1.883 RESID 138 (K): HA 4.230 4.230 4.038 0.192 RESID 138 (K): C 178.860 178.860 179.200 -0.340 RESID 138 (K): CA 59.790 59.790 60.275 -0.485 RESID 138 (K): CB 32.670 32.670 32.314 0.356 RESID 138 (K): H 7.960 7.960 7.828 0.132 RESID 139 (E): N 119.720 119.720 118.703 1.017 RESID 139 (E): HA 4.140 4.140 4.096 0.044 RESID 139 (E): C 179.710 179.710 178.777 0.933 RESID 139 (E): CA 59.180 59.180 59.110 0.070 RESID 139 (E): CB 29.300 29.300 29.172 0.128 RESID 139 (E): H 8.370 8.370 8.002 0.368 RESID 140 (K): N 120.270 120.270 120.626 -0.356 RESID 140 (K): HA 4.110 4.110 3.943 0.167 RESID 140 (K): C 179.210 179.210 178.931 0.279 RESID 140 (K): CA 59.610 59.610 59.967 -0.357 RESID 140 (K): CB 32.380 32.380 32.451 -0.071 RESID 140 (K): H 8.140 8.140 8.258 -0.118 RESID 141 (A): N 121.910 121.910 120.880 1.030 RESID 141 (A): HA 4.040 4.040 4.189 -0.149 RESID 141 (A): C 179.530 179.530 179.645 -0.115 RESID 141 (A): CA 55.020 55.020 55.014 0.006 RESID 141 (A): CB 18.380 18.380 18.240 0.140 RESID 141 (A): H 7.730 7.730 8.198 -0.468 RESID 142 (A): N 120.440 120.440 121.304 -0.864 RESID 142 (A): HA 3.880 3.880 3.984 -0.104 RESID 142 (A): C 180.080 180.080 179.317 0.763 RESID 142 (A): CA 54.900 54.900 55.051 -0.151 RESID 142 (A): CB 18.230 18.230 18.103 0.127 RESID 142 (A): H 8.280 8.280 8.054 0.226 RESID 143 (H): N 118.280 118.280 119.062 -0.782 RESID 143 (H): HA 4.350 4.350 4.251 0.099 RESID 143 (H): C 177.350 177.350 177.697 -0.347 RESID 143 (H): CA 59.430 59.430 59.865 -0.435 RESID 143 (H): CB 30.750 30.750 29.853 0.897 RESID 143 (H): H 8.030 8.030 8.381 -0.351 RESID 144 (L): N 118.820 118.820 119.088 -0.268 RESID 144 (L): HA 3.910 3.910 3.836 0.074 RESID 144 (L): C 179.040 179.040 178.761 0.279 RESID 144 (L): CA 58.080 58.080 57.560 0.520 RESID 144 (L): CB 40.960 40.960 41.636 -0.676 RESID 144 (L): H 7.700 7.700 7.816 -0.116 RESID 145 (F): N 116.920 116.920 119.726 -2.806 RESID 145 (F): HA 4.000 4.000 3.967 0.033 RESID 145 (F): C 177.900 177.900 177.181 0.719 RESID 145 (F): CA 62.150 62.150 61.874 0.276 RESID 145 (F): CB 37.750 37.750 38.994 -1.244 RESID 145 (F): H 8.100 8.100 8.170 -0.070 RESID 146 (K): N 119.710 119.710 119.673 0.037 RESID 146 (K): HA 4.130 4.130 4.034 0.096 RESID 146 (K): C 177.750 177.750 178.718 -0.968 RESID 146 (K): CA 58.900 58.900 59.947 -1.047 RESID 146 (K): CB 32.280 32.280 32.076 0.204 RESID 146 (K): H 8.040 8.040 7.600 0.440 RESID 147 (L): N 118.970 118.970 118.670 0.300 RESID 147 (L): HA 4.000 4.000 3.899 0.101 RESID 147 (L): C 180.460 180.460 178.983 1.477 RESID 147 (L): CA 57.470 57.470 57.448 0.022 RESID 147 (L): CB 42.400 42.400 41.498 0.902 RESID 147 (L): H 7.960 7.960 7.141 0.819 RESID 148 (I): N 121.410 121.410 119.328 2.082 RESID 148 (I): HA 3.540 3.540 3.417 0.123 RESID 148 (I): C 177.030 177.030 177.931 -0.901 RESID 148 (I): CA 65.400 65.400 65.493 -0.093 RESID 148 (I): CB 37.690 37.690 37.166 0.524 RESID 148 (I): H 8.200 8.200 7.482 0.718 RESID 149 (E): N 120.450 120.450 119.514 0.936 RESID 149 (E): HA 3.680 3.680 3.961 -0.281 RESID 149 (E): C 178.540 178.540 179.488 -0.948 RESID 149 (E): CA 60.320 60.320 59.478 0.842 RESID 149 (E): CB 28.830 28.830 29.297 -0.467 RESID 149 (E): H 8.680 8.680 7.525 1.155 RESID 150 (G): N 104.450 104.450 106.764 -2.314 RESID 150 (G): C 175.670 175.670 175.828 -0.158 RESID 150 (G): CA 47.250 47.250 46.420 0.830 RESID 150 (G): H 8.180 8.180 7.783 0.397 RESID 151 (Y): N 122.120 122.120 124.510 -2.390 RESID 151 (Y): HA 4.380 4.380 4.060 0.320 RESID 151 (Y): C 179.360 179.360 177.298 2.062 RESID 151 (Y): CA 62.320 62.320 62.282 0.038 RESID 151 (Y): CB 36.390 36.390 38.609 -2.219 RESID 151 (Y): H 7.910 7.910 8.345 -0.435 RESID 152 (L): N 120.020 120.020 119.109 0.911 RESID 152 (L): HA 4.030 4.030 3.977 0.053 RESID 152 (L): C 180.320 180.320 178.736 1.584 RESID 152 (L): CA 57.760 57.760 58.085 -0.325 RESID 152 (L): CB 41.000 41.000 41.770 -0.770 RESID 152 (L): H 8.630 8.630 8.053 0.577 RESID 153 (K): N 119.730 119.730 119.096 0.634 RESID 153 (K): HA 3.970 3.970 3.987 -0.017 RESID 153 (K): C 178.150 178.150 179.442 -1.292 RESID 153 (K): CA 59.400 59.400 59.469 -0.070 RESID 153 (K): CB 32.350 32.350 32.323 0.027 RESID 153 (K): H 8.260 8.260 7.725 0.535 RESID 154 (D): N 117.020 117.020 117.486 -0.466 RESID 154 (D): HA 4.000 4.000 4.282 -0.282 RESID 154 (D): C 175.660 175.660 175.334 0.326 RESID 154 (D): CA 55.030 55.030 54.224 0.806 RESID 154 (D): H 7.560 7.560 7.986 -0.426 RESID 155 (H): N 117.160 117.160 116.837 0.323 RESID 155 (H): HA 4.900 4.900 4.048 0.852 RESID 155 (H): CA 54.150 54.150 55.031 -0.881 RESID 155 (H): CB 27.990 27.990 26.508 1.482 RESID 155 (H): H 7.430 7.430 7.718 -0.288 N HA C CA CB H RESID 4 (Y): -3.827 0.009 -0.270 1.020 0.696 0.291 RESID 5 (T): 3.119 0.858 -0.210 -0.310 0.508 0.018 RESID 6 (Y): 0.440 0.542 0.195 0.144 1.146 0.720 RESID 7 (E): -2.130 0.454 0.168 -0.037 0.601 0.047 RESID 8 (N): -4.484 0.042 ----- -0.312 1.635 -0.042 RESID 9 (E): -4.015 0.723 -0.489 -0.742 2.570 -0.410 RESID 10 (F): -4.138 0.119 0.229 -1.564 -1.622 -0.246 RESID 11 (T): -5.957 0.213 -0.025 0.605 1.541 0.788 RESID 12 (S): -6.006 ----- 0.703 -0.186 0.389 -0.322 RESID 13 (D): 6.786 0.157 -1.821 1.190 0.003 0.566 RESID 14 (I): 9.016 0.445 ----- -3.350 0.923 0.133 RESID 15 (P): ----- -0.140 -0.673 0.730 0.638 ----- RESID 16 (A): 1.010 0.001 ----- 0.052 0.216 -0.035 RESID 17 (P): ----- -0.468 0.366 0.712 -0.369 ----- RESID 18 (K): -2.460 -0.059 ----- -0.257 0.392 -1.394 RESID 19 (L): -1.338 -0.370 0.091 0.051 -0.227 -0.525 RESID 20 (F): -1.786 -0.439 0.605 1.159 0.033 0.596 RESID 21 (K): -0.406 -0.227 -2.262 0.356 0.577 -0.841 RESID 22 (A): -1.948 0.338 -3.167 1.366 1.471 -0.096 RESID 23 (F): -7.127 0.072 -0.699 -1.682 0.624 0.607 RESID 24 (V): -2.224 -0.170 0.232 0.484 -1.480 -0.043 RESID 25 (L): -4.986 -0.205 ----- 0.622 -1.141 -0.460 RESID 26 (D): -0.090 0.621 1.226 -0.957 2.628 0.377 RESID 27 (A): 0.298 0.069 0.393 1.203 0.941 -0.606 RESID 28 (D): -2.018 -0.302 -0.365 -0.360 -1.176 -0.160 RESID 29 (N): -2.058 0.112 -0.246 -0.618 1.239 -0.457 RESID 30 (L): -1.780 0.221 ----- 0.555 1.318 -0.077 RESID 31 (I): -3.624 -0.026 ----- -0.853 -1.412 0.778 RESID 32 (P): ----- 0.256 0.530 0.879 0.430 ----- RESID 33 (K): -5.088 -0.045 0.285 0.202 -0.011 -0.223 RESID 34 (I): -5.726 0.330 -0.312 -1.494 0.466 -0.120 RESID 35 (A): 3.907 0.189 ----- 0.118 0.433 1.323 RESID 36 (P): ----- 0.403 0.453 -0.244 -0.639 ----- RESID 37 (Q): -0.244 0.118 0.142 -0.074 -0.948 0.354 RESID 38 (A): 2.902 -0.044 0.295 -0.086 0.502 0.657 RESID 39 (V): 2.026 -0.090 -2.331 1.599 -1.474 0.359 RESID 40 (K): -1.154 0.268 0.748 -0.915 0.515 -0.042 RESID 41 (C): -2.762 0.181 -1.290 -1.958 -0.258 0.156 RESID 42 (A): -3.603 0.247 -0.518 -0.098 2.233 0.279 RESID 43 (E): -2.819 -0.075 ----- -0.383 -0.040 0.365 RESID 44 (I): ----- -0.531 0.067 1.337 -0.777 ----- RESID 45 (L): -0.521 0.229 0.573 -0.731 -0.508 0.330 RESID 46 (E): 3.056 0.163 -0.628 0.191 0.751 0.206 RESID 47 (G): -0.007 ----- -0.234 -1.056 ----- -0.155 RESID 48 (D): -5.349 0.442 1.587 -1.888 2.266 -0.481 RESID 49 (G): 8.993 ----- 0.565 0.152 ----- 0.339 RESID 50 (G): -1.703 ----- ----- 0.460 ----- 0.065 RESID 51 (P): ----- -0.277 -0.041 1.762 -0.119 ----- RESID 52 (G): -0.137 ----- -0.004 -0.967 ----- 0.342 RESID 53 (T): 2.768 0.069 -0.639 0.987 -0.117 0.543 RESID 54 (I): -1.120 0.696 0.251 1.069 1.136 0.129 RESID 55 (K): 1.303 0.159 -1.680 -0.677 0.641 0.266 RESID 56 (K): -0.316 0.398 0.890 -0.829 -0.295 0.277 RESID 57 (I): 4.474 0.017 0.144 0.588 -2.071 -0.033 RESID 58 (T): -0.157 0.414 0.675 0.346 0.586 0.599 RESID 59 (F): -1.679 0.321 -1.384 -1.585 0.779 0.196 RESID 60 (G): -7.698 ----- -0.681 -0.107 ----- -0.742 RESID 61 (E): -3.168 0.002 ----- -1.520 1.346 -0.471 RESID 62 (G): 5.240 ----- ----- 1.440 ----- 0.981 RESID 66 (G): ----- ----- 3.815 -0.361 ----- ----- RESID 67 (Y): -4.340 0.009 1.683 -0.159 0.063 0.291 RESID 68 (V): -9.774 0.427 0.634 -1.723 0.317 0.067 RESID 69 (K): -4.358 0.636 0.814 0.886 0.614 -0.462 RESID 70 (H): 1.380 0.792 0.889 -3.527 2.641 0.588 RESID 71 (K): -0.741 -0.034 0.624 0.285 -0.508 0.074 RESID 72 (I): 1.880 -0.389 -0.136 1.854 -1.454 0.620 RESID 73 (H): 2.000 0.394 1.244 -0.797 -0.011 0.550 RESID 74 (S): -2.137 0.127 0.417 -0.510 2.472 0.514 RESID 75 (I): 4.073 -0.184 -0.272 2.544 -0.569 0.494 RESID 76 (D): 0.670 0.005 0.618 -0.951 0.034 0.014 RESID 77 (K): -0.764 0.149 -1.934 -2.349 0.222 0.162 RESID 78 (V): 1.200 0.110 0.020 -0.386 0.448 0.143 RESID 79 (N): 0.499 -0.114 -0.963 -0.200 1.582 -0.290 RESID 80 (H): 1.740 ----- 0.191 -0.257 0.480 0.101 RESID 81 (T): -4.408 0.544 -0.013 -2.021 0.434 0.229 RESID 82 (Y): -3.899 0.726 0.551 -1.840 0.593 -0.349 RESID 83 (S): -1.197 0.514 0.770 0.089 0.451 1.101 RESID 84 (Y): -1.225 0.068 -0.270 0.283 -0.350 -0.210 RESID 85 (S): 1.071 0.396 0.526 0.442 -1.259 -0.097 RESID 86 (L): 6.317 0.313 0.074 1.591 -0.259 0.632 RESID 87 (I): -10.806 0.818 -0.324 -0.170 1.546 -0.587 RESID 88 (E): 4.112 0.083 -1.071 2.058 2.291 -0.146 RESID 89 (G): 4.456 ----- 0.472 0.135 ----- 0.762 RESID 90 (D): -2.756 -0.062 -0.932 0.418 0.589 -0.196 RESID 91 (A): -2.089 0.064 -0.817 -0.843 0.475 -0.102 RESID 92 (L): 0.465 0.142 -0.747 -1.857 -2.273 0.473 RESID 93 (S): 2.938 0.613 -0.879 -1.206 1.428 -0.417 RESID 94 (E): -1.008 -0.161 -0.466 0.361 -0.419 0.072 RESID 95 (N): -3.262 0.198 -0.898 -1.081 -0.218 0.596 RESID 96 (I): 7.318 -0.360 ----- 0.296 -1.883 0.241 RESID 97 (E): 1.632 0.228 ----- 0.250 1.453 -0.084 RESID 98 (K): ----- 0.158 -0.644 -0.920 1.391 ----- RESID 99 (I): -5.641 -0.041 0.682 0.487 0.761 -0.531 RESID 100 (D): -0.539 0.266 0.328 0.136 0.472 1.218 RESID 101 (Y): -3.875 0.295 0.827 0.487 0.177 0.315 RESID 102 (E): -1.205 0.173 -0.061 0.549 -0.438 -0.188 RESID 103 (T): 4.886 0.644 -0.208 0.409 0.494 0.184 RESID 104 (K): -1.289 0.393 0.068 -0.041 0.211 0.854 RESID 105 (L): -2.878 0.455 -0.408 1.047 0.431 0.043 RESID 106 (V): 0.073 0.039 0.770 0.291 -0.509 -0.033 RESID 107 (S): 0.736 -0.326 0.038 2.916 -1.478 0.481 RESID 108 (A): 2.747 -0.238 ----- 0.778 0.053 -0.226 RESID 109 (P): ----- 0.187 ----- -1.086 0.757 ----- RESID 110 (H): ----- 0.245 -0.507 -1.227 -0.242 ----- RESID 111 (G): 0.707 ----- 0.493 -0.088 ----- -0.065 RESID 112 (G): -0.344 ----- 1.232 0.471 ----- -0.280 RESID 113 (T): 2.711 0.064 -0.382 0.916 1.399 0.913 RESID 114 (I): 0.143 0.091 -0.166 0.204 0.209 0.103 RESID 115 (I): 1.336 -0.365 0.050 1.185 -2.144 -0.076 RESID 116 (K): -1.576 -0.046 0.412 0.217 0.288 0.448 RESID 117 (T): -1.611 0.189 0.804 -0.596 -0.138 0.220 RESID 118 (T): 2.135 -0.070 0.282 0.348 -0.233 0.843 RESID 119 (S): 1.047 -0.080 0.347 -1.107 0.418 0.768 RESID 120 (K): 0.685 0.571 1.022 -0.124 -0.700 1.534 RESID 121 (Y): 6.351 ----- ----- 1.894 -1.207 1.264 RESID 122 (H): ----- ----- 0.625 ----- ----- ----- RESID 123 (T): 15.015 0.825 -0.161 -0.000 0.060 0.798 RESID 124 (K): -1.652 0.688 -0.730 -3.279 1.246 -0.103 RESID 125 (G): 4.046 ----- -0.257 0.046 ----- -0.176 RESID 126 (D): 2.167 0.039 -0.722 0.929 0.795 0.381 RESID 127 (V): -0.293 0.427 -1.607 -2.448 2.367 -0.712 RESID 128 (E): 8.386 0.004 0.699 -1.162 0.147 0.354 RESID 129 (I): 1.900 -0.383 1.740 0.036 -4.300 -0.793 RESID 130 (K): 4.558 -0.013 0.814 0.143 0.041 0.162 RESID 131 (E): -2.512 -0.022 0.472 -0.795 -0.323 -0.231 RESID 132 (E): 0.377 0.020 -0.399 0.250 -0.121 0.302 RESID 133 (H): 0.880 0.212 0.499 0.832 1.460 0.019 RESID 134 (V): 1.301 0.176 1.914 0.116 1.169 -0.418 RESID 135 (K): 0.931 0.162 -0.128 -0.529 -0.137 -0.116 RESID 136 (A): 0.631 0.142 1.438 -0.361 -0.062 0.015 RESID 137 (G): -0.745 ----- 0.410 0.123 ----- 0.135 RESID 138 (K): 1.883 0.192 -0.340 -0.485 0.356 0.132 RESID 139 (E): 1.017 0.044 0.933 0.070 0.128 0.368 RESID 140 (K): -0.356 0.167 0.279 -0.357 -0.071 -0.118 RESID 141 (A): 1.030 -0.149 -0.115 0.006 0.140 -0.468 RESID 142 (A): -0.864 -0.104 0.763 -0.151 0.127 0.226 RESID 143 (H): -0.782 0.099 -0.347 -0.435 0.897 -0.351 RESID 144 (L): -0.268 0.074 0.279 0.520 -0.676 -0.116 RESID 145 (F): -2.806 0.033 0.719 0.276 -1.244 -0.070 RESID 146 (K): 0.037 0.096 -0.968 -1.047 0.204 0.440 RESID 147 (L): 0.300 0.101 1.477 0.022 0.902 0.819 RESID 148 (I): 2.082 0.123 -0.901 -0.093 0.524 0.718 RESID 149 (E): 0.936 -0.281 -0.948 0.842 -0.467 1.155 RESID 150 (G): -2.314 ----- -0.158 0.830 ----- 0.397 RESID 151 (Y): -2.390 0.320 2.062 0.038 -2.219 -0.435 RESID 152 (L): 0.911 0.053 1.584 -0.325 -0.770 0.577 RESID 153 (K): 0.634 -0.017 -1.292 -0.070 0.027 0.535 RESID 154 (D): -0.466 -0.282 0.326 0.806 ----- -0.426 RESID 155 (H): 0.323 0.852 ----- -0.881 1.482 -0.288 DATA CS_STAT_INFO N RMS: 3.604 ppm Count: 139 Average Difference: 0.176 +/- 3.612 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 159 Average Difference: -0.140 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 131 Average Difference: -0.061 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 149 Average Difference: 0.087 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 135 Average Difference: -0.212 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 139 Average Difference: -0.141 +/- 0.485 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 122.103 -2.193 RESID 3 (V): HA 4.920 4.920 4.373 0.547 RESID 3 (V): CA 61.020 61.020 61.390 -0.370 RESID 3 (V): CB 34.130 34.130 32.998 1.132 RESID 3 (V): H 7.630 7.630 7.863 -0.233 RESID 4 (Y): N 119.930 119.930 124.712 -4.782 RESID 4 (Y): HA 4.670 4.670 4.804 -0.134 RESID 4 (Y): C 174.670 174.670 175.780 -1.110 RESID 4 (Y): CA 57.470 57.470 56.861 0.609 RESID 4 (Y): CB 41.270 41.270 40.855 0.416 RESID 4 (Y): H 8.660 8.660 8.392 0.268 RESID 5 (T): N 119.930 119.930 117.261 2.669 RESID 5 (T): HA 5.290 5.290 4.809 0.481 RESID 5 (T): C 173.180 173.180 173.477 -0.297 RESID 5 (T): CA 61.780 61.780 61.873 -0.093 RESID 5 (T): CB 70.360 70.360 69.947 0.413 RESID 5 (T): H 8.230 8.230 8.418 -0.188 RESID 6 (Y): N 125.060 125.060 126.501 -1.441 RESID 6 (Y): HA 5.290 5.290 4.780 0.510 RESID 6 (Y): C 174.380 174.380 173.354 1.026 RESID 6 (Y): CA 57.110 57.110 56.970 0.140 RESID 6 (Y): CB 41.850 41.850 41.980 -0.130 RESID 6 (Y): H 9.210 9.210 8.555 0.655 RESID 7 (E): N 122.360 122.360 127.747 -5.387 RESID 7 (E): HA 5.360 5.360 4.822 0.538 RESID 7 (E): C 175.390 175.390 174.403 0.987 RESID 7 (E): CA 54.980 54.980 54.252 0.728 RESID 7 (E): CB 33.050 33.050 32.103 0.947 RESID 7 (E): H 8.830 8.830 8.058 0.772 RESID 8 (N): N 119.960 119.960 124.225 -4.265 RESID 8 (N): HA 5.100 5.100 4.999 0.101 RESID 8 (N): CA 52.620 52.620 52.382 0.238 RESID 8 (N): CB 43.210 43.210 41.183 2.027 RESID 8 (N): H 8.800 8.800 8.976 -0.176 RESID 9 (E): N 121.420 121.420 125.572 -4.152 RESID 9 (E): HA 5.600 5.600 4.839 0.761 RESID 9 (E): C 174.590 174.590 175.084 -0.494 RESID 9 (E): CA 54.770 54.770 55.456 -0.686 RESID 9 (E): CB 33.750 33.750 31.046 2.704 RESID 9 (E): H 8.330 8.330 8.750 -0.420 RESID 10 (F): N 121.240 121.240 125.845 -4.605 RESID 10 (F): HA 5.020 5.020 4.934 0.086 RESID 10 (F): C 173.880 173.880 173.191 0.689 RESID 10 (F): CA 55.550 55.550 57.264 -1.714 RESID 10 (F): CB 41.470 41.470 43.476 -2.006 RESID 10 (F): H 8.760 8.760 9.220 -0.460 RESID 11 (T): N 113.110 113.110 117.356 -4.246 RESID 11 (T): HA 5.170 5.170 4.754 0.416 RESID 11 (T): C 173.530 173.530 173.243 0.287 RESID 11 (T): CA 60.940 60.940 60.027 0.913 RESID 11 (T): CB 71.260 71.260 70.664 0.596 RESID 11 (T): H 8.470 8.470 7.346 1.124 RESID 12 (S): N 115.490 115.490 119.288 -3.798 RESID 12 (S): C 173.530 173.530 172.957 0.573 RESID 12 (S): CA 56.460 56.460 57.036 -0.576 RESID 12 (S): CB 66.320 66.320 66.224 0.096 RESID 12 (S): H 8.870 8.870 8.875 -0.005 RESID 13 (D): N 126.650 126.650 123.944 2.706 RESID 13 (D): HA 4.740 4.740 4.699 0.041 RESID 13 (D): C 174.520 174.520 176.475 -1.955 RESID 13 (D): CA 55.030 55.030 54.803 0.227 RESID 13 (D): CB 41.000 41.000 41.390 -0.390 RESID 13 (D): H 9.060 9.060 9.001 0.059 RESID 14 (I): N 123.580 123.580 116.255 7.325 RESID 14 (I): HA 4.350 4.350 3.893 0.457 RESID 14 (I): CA 57.390 57.390 61.275 -3.885 RESID 14 (I): CB 37.340 37.340 37.467 -0.126 RESID 14 (I): H 8.470 8.470 8.206 0.264 RESID 15 (P): HA 4.440 4.440 4.505 -0.065 RESID 15 (P): C 177.130 177.130 177.671 -0.541 RESID 15 (P): CA 63.070 63.070 62.309 0.761 RESID 15 (P): CB 33.450 33.450 32.714 0.736 RESID 16 (A): N 126.780 126.780 126.242 0.538 RESID 16 (A): HA 4.000 4.000 4.019 -0.019 RESID 16 (A): CA 57.100 57.100 57.083 0.017 RESID 16 (A): CB 16.300 16.300 16.138 0.162 RESID 16 (A): H 8.570 8.570 8.521 0.049 RESID 17 (P): HA 3.900 3.900 4.328 -0.428 RESID 17 (P): C 179.610 179.610 179.133 0.477 RESID 17 (P): CA 66.010 66.010 65.422 0.588 RESID 17 (P): CB 30.900 30.900 31.225 -0.325 RESID 18 (K): N 116.630 116.630 118.944 -2.314 RESID 18 (K): HA 4.140 4.140 4.157 -0.017 RESID 18 (K): CA 59.270 59.270 59.462 -0.192 RESID 18 (K): CB 32.320 32.320 31.880 0.440 RESID 18 (K): H 6.710 6.710 8.107 -1.397 RESID 19 (L): N 118.930 118.930 120.513 -1.583 RESID 19 (L): HA 3.840 3.840 4.188 -0.348 RESID 19 (L): C 178.380 178.380 178.162 0.218 RESID 19 (L): CA 57.430 57.430 57.442 -0.012 RESID 19 (L): CB 42.090 42.090 42.332 -0.242 RESID 19 (L): H 7.950 7.950 8.244 -0.294 RESID 20 (F): N 118.660 118.660 120.250 -1.590 RESID 20 (F): HA 3.850 3.850 4.196 -0.346 RESID 20 (F): C 177.680 177.680 177.269 0.411 RESID 20 (F): CA 62.880 62.880 61.913 0.967 RESID 20 (F): CB 39.420 39.420 39.276 0.144 RESID 20 (F): H 9.040 9.040 8.606 0.434 RESID 21 (K): N 118.430 118.430 119.986 -1.556 RESID 21 (K): HA 3.770 3.770 4.026 -0.256 RESID 21 (K): C 176.400 176.400 178.682 -2.282 RESID 21 (K): CA 60.160 60.160 59.724 0.436 RESID 21 (K): CB 33.000 33.000 32.558 0.442 RESID 21 (K): H 7.630 7.630 8.292 -0.662 RESID 22 (A): N 118.710 118.710 120.640 -1.930 RESID 22 (A): HA 4.770 4.770 4.172 0.598 RESID 22 (A): C 175.450 175.450 178.708 -3.258 RESID 22 (A): CA 55.540 55.540 54.287 1.253 RESID 22 (A): CB 20.200 20.200 18.673 1.527 RESID 22 (A): H 7.390 7.390 7.444 -0.054 RESID 23 (F): N 109.720 109.720 116.580 -6.860 RESID 23 (F): HA 4.240 4.240 4.221 0.019 RESID 23 (F): C 174.130 174.130 175.502 -1.372 RESID 23 (F): CA 58.320 58.320 60.112 -1.792 RESID 23 (F): CB 40.440 40.440 40.169 0.271 RESID 23 (F): H 8.400 8.400 7.906 0.494 RESID 24 (V): N 113.250 113.250 116.778 -3.528 RESID 24 (V): HA 3.320 3.320 3.328 -0.008 RESID 24 (V): C 177.660 177.660 177.332 0.328 RESID 24 (V): CA 63.500 63.500 63.916 -0.416 RESID 24 (V): CB 30.880 30.880 32.235 -1.355 RESID 24 (V): H 7.220 7.220 7.477 -0.257 RESID 25 (L): N 116.250 116.250 121.679 -5.429 RESID 25 (L): HA 3.890 3.890 4.074 -0.184 RESID 25 (L): CA 57.910 57.910 57.420 0.490 RESID 25 (L): CB 41.000 41.000 42.176 -1.176 RESID 25 (L): H 7.180 7.180 7.814 -0.634 RESID 26 (D): N 117.160 117.160 117.365 -0.205 RESID 26 (D): HA 5.300 5.300 4.677 0.623 RESID 26 (D): C 177.300 177.300 176.052 1.248 RESID 26 (D): CA 53.170 53.170 54.080 -0.910 RESID 26 (D): CB 42.920 42.920 40.197 2.723 RESID 26 (D): H 8.070 8.070 7.676 0.394 RESID 27 (A): N 123.040 123.040 122.558 0.482 RESID 27 (A): HA 3.760 3.760 3.666 0.094 RESID 27 (A): C 178.900 178.900 178.480 0.420 RESID 27 (A): CA 56.040 56.040 55.024 1.016 RESID 27 (A): CB 19.430 19.430 18.437 0.993 RESID 27 (A): H 6.360 6.360 6.945 -0.585 RESID 28 (D): N 115.060 115.060 117.265 -2.205 RESID 28 (D): HA 3.980 3.980 4.243 -0.263 RESID 28 (D): C 175.850 175.850 176.627 -0.777 RESID 28 (D): CA 55.540 55.540 57.110 -1.570 RESID 28 (D): CB 39.640 39.640 40.234 -0.594 RESID 28 (D): H 8.290 8.290 8.466 -0.176 RESID 29 (N): N 113.110 113.110 115.555 -2.445 RESID 29 (N): HA 4.730 4.730 4.534 0.196 RESID 29 (N): C 176.430 176.430 176.708 -0.278 RESID 29 (N): CA 53.610 53.610 54.843 -1.233 RESID 29 (N): CB 40.260 40.260 39.318 0.942 RESID 29 (N): H 7.360 7.360 7.598 -0.238 RESID 30 (L): N 120.630 120.630 122.141 -1.511 RESID 30 (L): HA 4.020 4.020 3.703 0.317 RESID 30 (L): CA 57.800 57.800 57.452 0.348 RESID 30 (L): CB 42.780 42.780 41.347 1.433 RESID 30 (L): H 8.320 8.320 8.464 -0.144 RESID 31 (I): N 116.170 116.170 119.130 -2.960 RESID 31 (I): HA 3.650 3.650 3.590 0.060 RESID 31 (I): CA 66.800 66.800 67.331 -0.530 RESID 31 (I): CB 33.910 33.910 35.275 -1.365 RESID 31 (I): H 8.140 8.140 7.431 0.709 RESID 32 (P): HA 4.520 4.520 4.209 0.311 RESID 32 (P): C 177.680 177.680 177.771 -0.091 RESID 32 (P): CA 65.520 65.520 64.431 1.089 RESID 32 (P): CB 31.520 31.520 31.213 0.307 RESID 33 (K): N 112.410 112.410 118.998 -6.588 RESID 33 (K): HA 4.150 4.150 3.985 0.165 RESID 33 (K): C 178.220 178.220 178.324 -0.104 RESID 33 (K): CA 58.290 58.290 58.371 -0.081 RESID 33 (K): CB 32.910 32.910 31.908 1.002 RESID 33 (K): H 6.880 6.880 7.632 -0.752 RESID 34 (I): N 112.260 112.260 116.740 -4.480 RESID 34 (I): HA 4.320 4.320 3.936 0.384 RESID 34 (I): C 175.920 175.920 176.373 -0.453 RESID 34 (I): CA 61.820 61.820 63.586 -1.766 RESID 34 (I): CB 39.350 39.350 38.404 0.945 RESID 34 (I): H 7.560 7.560 7.413 0.147 RESID 35 (A): N 124.420 124.420 121.281 3.139 RESID 35 (A): HA 4.970 4.970 4.856 0.115 RESID 35 (A): CA 50.360 50.360 49.555 0.805 RESID 35 (A): CB 19.260 19.260 19.343 -0.083 RESID 35 (A): H 8.820 8.820 7.356 1.464 RESID 36 (P): HA 4.730 4.730 4.311 0.419 RESID 36 (P): C 177.890 177.890 177.507 0.383 RESID 36 (P): CA 64.240 64.240 64.632 -0.392 RESID 36 (P): CB 31.680 31.680 32.255 -0.575 RESID 37 (Q): N 115.580 115.580 117.692 -2.112 RESID 37 (Q): HA 4.250 4.250 4.080 0.170 RESID 37 (Q): C 177.740 177.740 177.716 0.024 RESID 37 (Q): CA 57.310 57.310 58.014 -0.704 RESID 37 (Q): CB 27.520 27.520 27.709 -0.189 RESID 37 (Q): H 8.660 8.660 8.612 0.048 RESID 38 (A): N 123.250 123.250 120.384 2.866 RESID 38 (A): HA 4.390 4.390 4.385 0.005 RESID 38 (A): C 177.850 177.850 177.776 0.074 RESID 38 (A): CA 53.500 53.500 53.659 -0.159 RESID 38 (A): CB 19.830 19.830 19.047 0.784 RESID 38 (A): H 8.030 8.030 8.162 -0.132 RESID 39 (V): N 117.330 117.330 114.230 3.100 RESID 39 (V): HA 4.130 4.130 4.188 -0.058 RESID 39 (V): C 172.750 172.750 175.190 -2.440 RESID 39 (V): CA 62.450 62.450 60.618 1.832 RESID 39 (V): CB 32.630 32.630 34.435 -1.805 RESID 39 (V): H 7.660 7.660 7.284 0.376 RESID 40 (K): N 125.270 125.270 126.195 -0.925 RESID 40 (K): HA 4.460 4.460 4.185 0.275 RESID 40 (K): C 177.240 177.240 176.601 0.639 RESID 40 (K): CA 57.450 57.450 58.382 -0.932 RESID 40 (K): CB 34.000 34.000 33.338 0.662 RESID 40 (K): H 8.910 8.910 8.799 0.111 RESID 41 (C): N 112.210 112.210 115.691 -3.481 RESID 41 (C): HA 4.560 4.560 4.362 0.198 RESID 41 (C): C 170.900 170.900 172.575 -1.675 RESID 41 (C): CA 57.020 57.020 59.260 -2.240 RESID 41 (C): CB 29.800 29.800 29.846 -0.046 RESID 41 (C): H 7.680 7.680 7.755 -0.075 RESID 42 (A): N 125.620 125.620 128.966 -3.346 RESID 42 (A): HA 5.220 5.220 4.677 0.543 RESID 42 (A): C 175.690 175.690 176.293 -0.603 RESID 42 (A): CA 50.980 50.980 51.224 -0.244 RESID 42 (A): CB 22.000 22.000 19.671 2.329 RESID 42 (A): H 8.700 8.700 8.570 0.130 RESID 43 (E): N 120.730 120.730 123.473 -2.743 RESID 43 (E): HA 4.660 4.660 4.702 -0.042 RESID 43 (E): CA 54.370 54.370 54.627 -0.257 RESID 43 (E): CB 34.120 34.120 33.581 0.539 RESID 43 (E): H 8.810 8.810 8.149 0.661 RESID 44 (I): HA 4.040 4.040 4.462 -0.422 RESID 44 (I): C 176.190 176.190 175.922 0.268 RESID 44 (I): CA 61.990 61.990 60.758 1.232 RESID 44 (I): CB 37.780 37.780 38.569 -0.789 RESID 45 (L): N 129.030 129.030 129.415 -0.385 RESID 45 (L): HA 4.450 4.450 4.252 0.198 RESID 45 (L): C 177.270 177.270 176.667 0.603 RESID 45 (L): CA 56.010 56.010 56.608 -0.598 RESID 45 (L): CB 42.480 42.480 43.088 -0.608 RESID 45 (L): H 9.090 9.090 9.008 0.082 RESID 46 (E): N 116.640 116.640 113.858 2.782 RESID 46 (E): HA 4.610 4.610 4.469 0.141 RESID 46 (E): C 174.840 174.840 175.694 -0.854 RESID 46 (E): CA 55.610 55.610 55.347 0.263 RESID 46 (E): CB 33.570 33.570 33.048 0.522 RESID 46 (E): H 7.700 7.700 7.531 0.169 RESID 47 (G): N 110.230 110.230 110.324 -0.094 RESID 47 (G): C 173.630 173.630 173.802 -0.172 RESID 47 (G): CA 44.680 44.680 45.714 -1.034 RESID 47 (G): H 8.620 8.620 8.784 -0.164 RESID 48 (D): N 115.220 115.220 120.884 -5.664 RESID 48 (D): HA 4.770 4.770 4.365 0.405 RESID 48 (D): C 177.340 177.340 176.005 1.335 RESID 48 (D): CA 52.920 52.920 54.848 -1.928 RESID 48 (D): CB 41.680 41.680 39.293 2.387 RESID 48 (D): H 7.960 7.960 8.464 -0.504 RESID 49 (G): N 110.900 110.900 102.128 8.772 RESID 49 (G): C 174.750 174.750 174.213 0.537 RESID 49 (G): CA 45.310 45.310 45.248 0.062 RESID 49 (G): H 8.750 8.750 8.463 0.287 RESID 50 (G): N 107.020 107.020 108.515 -1.495 RESID 50 (G): CA 43.600 43.600 43.057 0.543 RESID 50 (G): H 8.300 8.300 8.274 0.026 RESID 51 (P): HA 3.960 3.960 4.318 -0.358 RESID 51 (P): C 176.780 176.780 176.767 0.013 RESID 51 (P): CA 65.000 65.000 63.295 1.705 RESID 51 (P): CB 31.870 31.870 31.910 -0.040 RESID 52 (G): N 114.320 114.320 114.788 -0.468 RESID 52 (G): C 174.170 174.170 174.311 -0.141 RESID 52 (G): CA 44.680 44.680 45.554 -0.874 RESID 52 (G): H 9.240 9.240 9.001 0.239 RESID 53 (T): N 118.900 118.900 116.154 2.746 RESID 53 (T): HA 4.660 4.660 4.546 0.114 RESID 53 (T): C 173.510 173.510 173.943 -0.433 RESID 53 (T): CA 64.580 64.580 63.333 1.248 RESID 53 (T): CB 70.070 70.070 69.806 0.264 RESID 53 (T): H 7.910 7.910 7.420 0.490 RESID 54 (I): N 124.830 124.830 125.537 -0.707 RESID 54 (I): HA 5.310 5.310 4.623 0.687 RESID 54 (I): C 175.260 175.260 174.929 0.331 RESID 54 (I): CA 59.870 59.870 60.428 -0.558 RESID 54 (I): CB 39.450 39.450 40.023 -0.573 RESID 54 (I): H 8.550 8.550 8.890 -0.340 RESID 55 (K): N 126.970 126.970 125.839 1.131 RESID 55 (K): HA 5.300 5.300 5.214 0.086 RESID 55 (K): C 173.950 173.950 175.269 -1.319 RESID 55 (K): CA 53.830 53.830 54.443 -0.613 RESID 55 (K): CB 36.730 36.730 36.386 0.344 RESID 55 (K): H 9.400 9.400 8.981 0.419 RESID 56 (K): N 124.220 124.220 124.264 -0.044 RESID 56 (K): HA 5.280 5.280 4.758 0.522 RESID 56 (K): C 175.230 175.230 174.470 0.760 RESID 56 (K): CA 54.790 54.790 55.734 -0.944 RESID 56 (K): CB 36.060 36.060 35.932 0.128 RESID 56 (K): H 9.360 9.360 8.990 0.370 RESID 57 (I): N 132.380 132.380 127.420 4.960 RESID 57 (I): HA 4.640 4.640 4.399 0.241 RESID 57 (I): C 174.840 174.840 174.956 -0.116 RESID 57 (I): CA 60.480 60.480 60.047 0.433 RESID 57 (I): CB 39.270 39.270 41.313 -2.043 RESID 57 (I): H 9.240 9.240 9.114 0.126 RESID 58 (T): N 122.310 122.310 121.268 1.042 RESID 58 (T): HA 5.180 5.180 4.688 0.492 RESID 58 (T): C 174.260 174.260 173.103 1.157 RESID 58 (T): CA 61.720 61.720 61.599 0.121 RESID 58 (T): CB 70.640 70.640 70.528 0.112 RESID 58 (T): H 8.720 8.720 8.295 0.425 RESID 59 (F): N 124.570 124.570 125.496 -0.926 RESID 59 (F): HA 5.020 5.020 4.721 0.299 RESID 59 (F): C 174.510 174.510 176.299 -1.789 RESID 59 (F): CA 56.450 56.450 57.243 -0.793 RESID 59 (F): CB 41.010 41.010 40.641 0.369 RESID 59 (F): H 8.570 8.570 8.449 0.121 RESID 60 (G): N 104.600 104.600 113.835 -9.235 RESID 60 (G): C 173.500 173.500 173.545 -0.045 RESID 60 (G): CA 44.830 44.830 44.710 0.120 RESID 60 (G): H 7.800 7.800 8.393 -0.593 RESID 61 (E): N 119.400 119.400 121.266 -1.866 RESID 61 (E): HA 4.110 4.110 4.430 -0.320 RESID 61 (E): CA 56.800 56.800 55.701 1.099 RESID 61 (E): CB 30.940 30.940 31.338 -0.398 RESID 61 (E): H 8.290 8.290 8.451 -0.161 RESID 62 (G): N 110.940 110.940 112.939 -1.999 RESID 62 (G): CA 46.200 46.200 45.146 1.054 RESID 62 (G): H 8.870 8.870 8.689 0.181 RESID 66 (G): C 176.930 176.930 172.483 4.447 RESID 66 (G): CA 45.080 45.080 45.063 0.017 RESID 67 (Y): N 115.490 115.490 116.751 -1.261 RESID 67 (Y): HA 5.580 5.580 5.708 -0.128 RESID 67 (Y): C 175.470 175.470 173.587 1.883 RESID 67 (Y): CA 55.920 55.920 55.345 0.575 RESID 67 (Y): CB 41.720 41.720 41.474 0.246 RESID 67 (Y): H 8.110 8.110 7.618 0.492 RESID 68 (V): N 111.980 111.980 122.143 -10.163 RESID 68 (V): HA 5.020 5.020 4.742 0.278 RESID 68 (V): C 175.480 175.480 175.305 0.175 RESID 68 (V): CA 59.500 59.500 60.569 -1.069 RESID 68 (V): CB 36.460 36.460 35.644 0.816 RESID 68 (V): H 8.840 8.840 8.587 0.253 RESID 69 (K): N 118.430 118.430 124.163 -5.733 RESID 69 (K): HA 5.700 5.700 5.079 0.621 RESID 69 (K): C 175.740 175.740 175.264 0.476 RESID 69 (K): CA 55.370 55.370 54.336 1.034 RESID 69 (K): CB 36.580 36.580 35.508 1.072 RESID 69 (K): H 8.590 8.590 9.048 -0.458 RESID 70 (H): N 122.590 122.590 120.793 1.797 RESID 70 (H): HA 6.190 6.190 5.438 0.752 RESID 70 (H): C 174.590 174.590 173.811 0.779 RESID 70 (H): CA 51.840 51.840 55.345 -3.505 RESID 70 (H): CB 36.010 36.010 33.239 2.771 RESID 70 (H): H 9.160 9.160 8.521 0.639 RESID 71 (K): N 122.760 122.760 123.897 -1.137 RESID 71 (K): HA 5.490 5.490 5.558 -0.068 RESID 71 (K): C 175.500 175.500 175.019 0.481 RESID 71 (K): CA 54.040 54.040 53.752 0.288 RESID 71 (K): CB 35.870 35.870 36.277 -0.407 RESID 71 (K): H 9.460 9.460 9.421 0.039 RESID 72 (I): N 127.870 127.870 126.470 1.400 RESID 72 (I): HA 3.880 3.880 4.403 -0.523 RESID 72 (I): C 175.430 175.430 175.845 -0.415 RESID 72 (I): CA 62.400 62.400 60.690 1.710 RESID 72 (I): CB 38.040 38.040 39.469 -1.429 RESID 72 (I): H 9.320 9.320 8.632 0.688 RESID 73 (H): N 127.690 127.690 126.299 1.391 RESID 73 (H): HA 5.120 5.120 4.660 0.460 RESID 73 (H): C 176.240 176.240 175.064 1.176 RESID 73 (H): CA 56.970 56.970 57.897 -0.927 RESID 73 (H): CB 31.940 31.940 31.812 0.128 RESID 73 (H): H 9.080 9.080 8.489 0.591 RESID 74 (S): N 110.900 110.900 111.621 -0.721 RESID 74 (S): HA 4.760 4.760 4.609 0.151 RESID 74 (S): C 172.620 172.620 172.369 0.251 RESID 74 (S): CA 57.880 57.880 57.793 0.087 RESID 74 (S): CB 66.790 66.790 65.293 1.498 RESID 74 (S): H 8.180 8.180 7.910 0.270 RESID 75 (I): N 123.780 123.780 116.124 7.656 RESID 75 (I): HA 4.680 4.680 4.871 -0.191 RESID 75 (I): C 174.010 174.010 174.581 -0.571 RESID 75 (I): CA 62.140 62.140 59.825 2.314 RESID 75 (I): CB 41.310 41.310 42.131 -0.821 RESID 75 (I): H 8.730 8.730 8.195 0.535 RESID 76 (D): N 127.280 127.280 126.115 1.165 RESID 76 (D): HA 5.080 5.080 5.041 0.039 RESID 76 (D): C 176.680 176.680 176.064 0.616 RESID 76 (D): CA 52.130 52.130 53.285 -1.155 RESID 76 (D): CB 41.550 41.550 41.589 -0.039 RESID 76 (D): H 9.110 9.110 8.987 0.123 RESID 77 (K): N 122.400 122.400 122.810 -0.410 RESID 77 (K): HA 3.980 3.980 3.813 0.167 RESID 77 (K): C 175.980 175.980 177.045 -1.065 RESID 77 (K): CA 57.420 57.420 59.409 -1.989 RESID 77 (K): CB 32.780 32.780 32.377 0.403 RESID 77 (K): H 8.890 8.890 8.605 0.285 RESID 78 (V): N 119.300 119.300 116.406 2.894 RESID 78 (V): HA 3.660 3.660 3.571 0.089 RESID 78 (V): C 176.290 176.290 176.466 -0.176 RESID 78 (V): CA 64.420 64.420 64.661 -0.241 RESID 78 (V): CB 32.100 32.100 31.737 0.363 RESID 78 (V): H 8.110 8.110 7.831 0.279 RESID 79 (N): N 114.400 114.400 116.344 -1.944 RESID 79 (N): HA 4.480 4.480 4.600 -0.120 RESID 79 (N): C 173.670 173.670 174.305 -0.635 RESID 79 (N): CA 52.540 52.540 53.101 -0.561 RESID 79 (N): CB 39.090 39.090 37.883 1.207 RESID 79 (N): H 7.700 7.700 7.726 -0.026 RESID 80 (H): N 115.530 115.530 113.998 1.532 RESID 80 (H): C 173.450 173.450 172.999 0.451 RESID 80 (H): CA 56.530 56.530 56.712 -0.182 RESID 80 (H): CB 27.200 27.200 26.367 0.833 RESID 80 (H): H 6.980 6.980 7.233 -0.253 RESID 81 (T): N 109.600 109.600 113.494 -3.894 RESID 81 (T): HA 5.730 5.730 5.135 0.595 RESID 81 (T): C 172.980 172.980 172.721 0.259 RESID 81 (T): CA 60.190 60.190 62.013 -1.823 RESID 81 (T): CB 71.740 71.740 72.021 -0.281 RESID 81 (T): H 7.990 7.990 7.667 0.323 RESID 82 (Y): N 125.000 125.000 128.599 -3.599 RESID 82 (Y): HA 5.700 5.700 5.090 0.610 RESID 82 (Y): C 173.600 173.600 173.296 0.304 RESID 82 (Y): CA 55.330 55.330 56.755 -1.425 RESID 82 (Y): CB 42.810 42.810 42.322 0.488 RESID 82 (Y): H 9.300 9.300 9.557 -0.257 RESID 83 (S): N 121.820 121.820 122.839 -1.019 RESID 83 (S): HA 5.670 5.670 5.218 0.452 RESID 83 (S): C 173.490 173.490 172.936 0.554 RESID 83 (S): CA 56.420 56.420 57.004 -0.584 RESID 83 (S): CB 65.520 65.520 66.024 -0.504 RESID 83 (S): H 9.090 9.090 8.156 0.934 RESID 84 (Y): N 122.970 122.970 119.768 3.202 RESID 84 (Y): HA 5.230 5.230 5.440 -0.210 RESID 84 (Y): C 172.530 172.530 173.389 -0.859 RESID 84 (Y): CA 56.420 56.420 56.669 -0.249 RESID 84 (Y): CB 40.950 40.950 41.400 -0.450 RESID 84 (Y): H 8.790 8.790 9.171 -0.381 RESID 85 (S): N 114.200 114.200 113.250 0.950 RESID 85 (S): HA 5.700 5.700 5.359 0.341 RESID 85 (S): C 173.180 173.180 172.714 0.466 RESID 85 (S): CA 57.510 57.510 56.866 0.644 RESID 85 (S): CB 65.940 65.940 67.153 -1.213 RESID 85 (S): H 9.350 9.350 9.544 -0.194 RESID 86 (L): N 128.880 128.880 123.515 5.365 RESID 86 (L): HA 5.230 5.230 4.988 0.242 RESID 86 (L): C 176.230 176.230 177.039 -0.809 RESID 86 (L): CA 55.590 55.590 53.897 1.693 RESID 86 (L): CB 44.150 44.150 43.541 0.609 RESID 86 (L): H 9.900 9.900 8.909 0.991 RESID 87 (I): N 115.900 115.900 127.690 -11.790 RESID 87 (I): HA 4.930 4.930 3.954 0.976 RESID 87 (I): C 176.080 176.080 176.223 -0.143 RESID 87 (I): CA 61.270 61.270 64.621 -3.351 RESID 87 (I): CB 39.830 39.830 38.734 1.096 RESID 87 (I): H 8.180 8.180 8.583 -0.403 RESID 88 (E): N 121.920 121.920 115.871 6.049 RESID 88 (E): HA 4.510 4.510 4.528 -0.018 RESID 88 (E): C 174.020 174.020 174.490 -0.470 RESID 88 (E): CA 57.040 57.040 54.797 2.243 RESID 88 (E): CB 34.970 34.970 33.573 1.397 RESID 88 (E): H 7.650 7.650 7.411 0.239 RESID 89 (G): N 111.650 111.650 107.091 4.559 RESID 89 (G): C 173.800 173.800 173.373 0.427 RESID 89 (G): CA 44.950 44.950 44.781 0.169 RESID 89 (G): H 8.830 8.830 8.237 0.593 RESID 90 (D): N 119.650 119.650 122.337 -2.687 RESID 90 (D): HA 4.360 4.360 4.333 0.027 RESID 90 (D): C 176.570 176.570 178.018 -1.448 RESID 90 (D): CA 57.040 57.040 56.632 0.408 RESID 90 (D): CB 41.280 41.280 40.808 0.472 RESID 90 (D): H 8.430 8.430 8.469 -0.039 RESID 91 (A): N 118.530 118.530 119.647 -1.117 RESID 91 (A): HA 4.240 4.240 4.226 0.014 RESID 91 (A): C 177.740 177.740 178.728 -0.988 RESID 91 (A): CA 53.210 53.210 54.075 -0.865 RESID 91 (A): CB 19.310 19.310 18.640 0.670 RESID 91 (A): H 7.810 7.810 8.392 -0.582 RESID 92 (L): N 117.330 117.330 117.175 0.155 RESID 92 (L): HA 4.460 4.460 4.199 0.261 RESID 92 (L): C 176.210 176.210 177.402 -1.192 RESID 92 (L): CA 54.020 54.020 55.330 -1.310 RESID 92 (L): CB 40.210 40.210 42.117 -1.907 RESID 92 (L): H 7.600 7.600 7.474 0.126 RESID 93 (S): N 115.780 115.780 111.799 3.981 RESID 93 (S): HA 4.620 4.620 4.046 0.574 RESID 93 (S): C 173.970 173.970 173.784 0.186 RESID 93 (S): CA 57.730 57.730 60.223 -2.493 RESID 93 (S): CB 64.920 64.920 63.268 1.652 RESID 93 (S): H 7.910 7.910 7.826 0.084 RESID 94 (E): N 119.400 119.400 118.549 0.851 RESID 94 (E): HA 4.160 4.160 4.117 0.043 RESID 94 (E): C 176.570 176.570 176.496 0.074 RESID 94 (E): CA 58.700 58.700 57.450 1.250 RESID 94 (E): CB 29.210 29.210 29.684 -0.474 RESID 94 (E): H 8.850 8.850 8.607 0.243 RESID 95 (N): N 113.460 113.460 116.307 -2.847 RESID 95 (N): HA 4.800 4.800 4.746 0.054 RESID 95 (N): C 174.070 174.070 175.171 -1.101 RESID 95 (N): CA 54.120 54.120 54.384 -0.264 RESID 95 (N): CB 39.350 39.350 39.629 -0.279 RESID 95 (N): H 8.290 8.290 7.596 0.694 RESID 96 (I): N 120.610 120.610 120.731 -0.121 RESID 96 (I): HA 4.190 4.190 4.103 0.087 RESID 96 (I): CA 60.930 60.930 61.984 -1.054 RESID 96 (I): CB 38.870 38.870 38.362 0.508 RESID 96 (I): H 7.770 7.770 8.258 -0.488 RESID 97 (E): N 126.670 126.670 126.668 0.002 RESID 97 (E): HA 4.790 4.790 4.559 0.231 RESID 97 (E): CA 56.200 56.200 54.230 1.970 RESID 97 (E): CB 32.950 32.950 30.893 2.057 RESID 97 (E): H 8.460 8.460 9.019 -0.559 RESID 98 (K): HA 4.710 4.710 4.455 0.255 RESID 98 (K): C 173.650 173.650 176.591 -2.941 RESID 98 (K): CA 55.970 55.970 57.684 -1.714 RESID 98 (K): CB 34.800 34.800 33.194 1.606 RESID 99 (I): N 120.290 120.290 121.649 -1.359 RESID 99 (I): HA 4.790 4.790 4.268 0.522 RESID 99 (I): C 174.690 174.690 174.760 -0.070 RESID 99 (I): CA 60.300 60.300 59.554 0.746 RESID 99 (I): CB 41.550 41.550 40.685 0.865 RESID 99 (I): H 7.720 7.720 8.030 -0.310 RESID 100 (D): N 126.970 126.970 126.023 0.947 RESID 100 (D): HA 5.100 5.100 4.793 0.307 RESID 100 (D): C 174.490 174.490 174.446 0.044 RESID 100 (D): CA 52.630 52.630 52.911 -0.281 RESID 100 (D): CB 42.850 42.850 41.529 1.321 RESID 100 (D): H 9.220 9.220 8.393 0.827 RESID 101 (Y): N 120.640 120.640 122.848 -2.208 RESID 101 (Y): HA 5.280 5.280 4.832 0.448 RESID 101 (Y): C 175.740 175.740 175.014 0.726 RESID 101 (Y): CA 56.980 56.980 56.528 0.452 RESID 101 (Y): CB 41.640 41.640 41.336 0.304 RESID 101 (Y): H 9.140 9.140 9.160 -0.020 RESID 102 (E): N 122.040 122.040 122.064 -0.024 RESID 102 (E): HA 5.130 5.130 4.896 0.234 RESID 102 (E): C 175.360 175.360 175.630 -0.270 RESID 102 (E): CA 55.870 55.870 55.309 0.560 RESID 102 (E): CB 33.070 33.070 34.223 -1.153 RESID 102 (E): H 8.670 8.670 9.537 -0.867 RESID 103 (T): N 125.840 125.840 120.242 5.598 RESID 103 (T): HA 5.580 5.580 4.901 0.679 RESID 103 (T): C 172.780 172.780 172.898 -0.118 RESID 103 (T): CA 62.150 62.150 61.618 0.532 RESID 103 (T): CB 71.750 71.750 71.472 0.278 RESID 103 (T): H 9.550 9.550 9.357 0.193 RESID 104 (K): N 126.990 126.990 127.257 -0.267 RESID 104 (K): HA 5.240 5.240 4.852 0.388 RESID 104 (K): C 174.300 174.300 174.097 0.203 RESID 104 (K): CA 55.330 55.330 55.343 -0.013 RESID 104 (K): CB 35.940 35.940 36.138 -0.198 RESID 104 (K): H 9.430 9.430 9.032 0.398 RESID 105 (L): N 124.700 124.700 126.705 -2.005 RESID 105 (L): HA 5.210 5.210 4.657 0.553 RESID 105 (L): C 175.780 175.780 176.181 -0.401 RESID 105 (L): CA 54.620 54.620 53.739 0.881 RESID 105 (L): CB 41.950 41.950 41.743 0.207 RESID 105 (L): H 8.410 8.410 8.345 0.065 RESID 106 (V): N 123.290 123.290 122.508 0.782 RESID 106 (V): HA 4.430 4.430 4.332 0.097 RESID 106 (V): C 175.560 175.560 174.527 1.033 RESID 106 (V): CA 60.470 60.470 60.642 -0.172 RESID 106 (V): CB 35.020 35.020 35.885 -0.865 RESID 106 (V): H 9.180 9.180 9.114 0.066 RESID 107 (S): N 121.800 121.800 119.285 2.515 RESID 107 (S): HA 4.660 4.660 4.646 0.014 RESID 107 (S): C 173.600 173.600 173.580 0.020 RESID 107 (S): CA 59.860 59.860 56.611 3.249 RESID 107 (S): CB 63.250 63.250 64.707 -1.457 RESID 107 (S): H 8.910 8.910 8.244 0.666 RESID 108 (A): N 129.210 129.210 126.162 3.048 RESID 108 (A): HA 4.630 4.630 4.930 -0.300 RESID 108 (A): CA 49.620 49.620 48.620 1.000 RESID 108 (A): CB 18.800 18.800 18.894 -0.094 RESID 108 (A): H 8.310 8.310 8.373 -0.063 RESID 109 (P): HA 4.420 4.420 4.249 0.171 RESID 109 (P): CA 63.700 63.700 64.575 -0.875 RESID 109 (P): CB 32.200 32.200 31.517 0.683 RESID 110 (H): HA 4.770 4.770 4.441 0.329 RESID 110 (H): C 175.760 175.760 176.334 -0.574 RESID 110 (H): CA 55.390 55.390 56.581 -1.190 RESID 110 (H): CB 29.410 29.410 29.842 -0.432 RESID 111 (G): N 108.720 108.720 107.471 1.249 RESID 111 (G): C 174.390 174.390 174.016 0.374 RESID 111 (G): CA 45.130 45.130 45.263 -0.133 RESID 111 (G): H 7.730 7.730 7.890 -0.160 RESID 112 (G): N 107.670 107.670 109.197 -1.527 RESID 112 (G): C 174.150 174.150 172.931 1.219 RESID 112 (G): CA 44.420 44.420 44.280 0.140 RESID 112 (G): H 7.600 7.600 8.010 -0.410 RESID 113 (T): N 119.830 119.830 116.116 3.714 RESID 113 (T): HA 5.060 5.060 4.781 0.279 RESID 113 (T): C 173.250 173.250 173.605 -0.355 RESID 113 (T): CA 62.990 62.990 62.123 0.867 RESID 113 (T): CB 72.270 72.270 71.195 1.075 RESID 113 (T): H 9.070 9.070 8.031 1.039 RESID 114 (I): N 127.600 127.600 126.887 0.713 RESID 114 (I): HA 4.510 4.510 4.304 0.206 RESID 114 (I): C 174.370 174.370 174.579 -0.209 RESID 114 (I): CA 61.160 61.160 61.353 -0.193 RESID 114 (I): CB 39.970 39.970 39.225 0.745 RESID 114 (I): H 9.490 9.490 8.958 0.532 RESID 115 (I): N 129.200 129.200 126.924 2.276 RESID 115 (I): HA 4.500 4.500 4.820 -0.320 RESID 115 (I): C 175.000 175.000 174.738 0.262 RESID 115 (I): CA 61.400 61.400 60.102 1.298 RESID 115 (I): CB 38.000 38.000 40.288 -2.288 RESID 115 (I): H 9.220 9.220 9.388 -0.168 RESID 116 (K): N 127.550 127.550 128.111 -0.561 RESID 116 (K): HA 5.170 5.170 5.463 -0.293 RESID 116 (K): C 176.300 176.300 175.574 0.726 RESID 116 (K): CA 55.370 55.370 54.672 0.698 RESID 116 (K): CB 34.580 34.580 35.441 -0.861 RESID 116 (K): H 9.130 9.130 8.958 0.172 RESID 117 (T): N 120.940 120.940 121.621 -0.681 RESID 117 (T): HA 5.730 5.730 5.248 0.482 RESID 117 (T): C 174.620 174.620 173.691 0.929 RESID 117 (T): CA 60.990 60.990 61.383 -0.393 RESID 117 (T): CB 71.750 71.750 71.410 0.340 RESID 117 (T): H 9.020 9.020 8.741 0.279 RESID 118 (T): N 125.750 125.750 123.768 1.982 RESID 118 (T): HA 5.170 5.170 5.256 -0.086 RESID 118 (T): C 173.760 173.760 172.853 0.907 RESID 118 (T): CA 61.800 61.800 61.547 0.253 RESID 118 (T): CB 70.720 70.720 71.273 -0.553 RESID 118 (T): H 9.500 9.500 9.070 0.430 RESID 119 (S): N 122.250 122.250 119.063 3.187 RESID 119 (S): HA 5.270 5.270 5.393 -0.123 RESID 119 (S): C 172.960 172.960 171.882 1.078 RESID 119 (S): CA 55.860 55.860 56.670 -0.810 RESID 119 (S): CB 66.720 66.720 65.799 0.921 RESID 119 (S): H 9.410 9.410 8.670 0.740 RESID 120 (K): N 124.120 124.120 124.961 -0.841 RESID 120 (K): HA 5.240 5.240 4.608 0.632 RESID 120 (K): C 174.780 174.780 173.951 0.829 RESID 120 (K): CA 54.830 54.830 55.093 -0.263 RESID 120 (K): CB 36.160 36.160 36.082 0.078 RESID 120 (K): H 9.150 9.150 8.387 0.763 RESID 121 (Y): N 126.500 126.500 124.313 2.187 RESID 121 (Y): CA 58.000 58.000 57.329 0.671 RESID 121 (Y): CB 40.200 40.200 39.985 0.215 RESID 121 (Y): H 9.800 9.800 8.943 0.857 RESID 122 (H): C 174.670 174.670 174.787 -0.117 RESID 123 (T): N 125.750 125.750 111.932 13.818 RESID 123 (T): HA 5.400 5.400 4.979 0.421 RESID 123 (T): C 174.460 174.460 174.696 -0.236 RESID 123 (T): CA 60.230 60.230 59.258 0.972 RESID 123 (T): CB 71.260 71.260 72.275 -1.015 RESID 123 (T): H 8.920 8.920 8.316 0.604 RESID 124 (K): N 121.170 121.170 121.732 -0.562 RESID 124 (K): HA 4.760 4.760 4.088 0.672 RESID 124 (K): C 176.450 176.450 176.963 -0.513 RESID 124 (K): CA 55.510 55.510 59.142 -3.632 RESID 124 (K): CB 33.900 33.900 32.586 1.314 RESID 124 (K): H 8.590 8.590 8.370 0.220 RESID 125 (G): N 110.070 110.070 105.257 4.813 RESID 125 (G): C 173.620 173.620 173.216 0.404 RESID 125 (G): CA 45.270 45.270 45.299 -0.029 RESID 125 (G): H 8.390 8.390 8.173 0.217 RESID 126 (D): N 120.070 120.070 120.181 -0.111 RESID 126 (D): HA 4.670 4.670 4.752 -0.082 RESID 126 (D): C 175.580 175.580 176.469 -0.889 RESID 126 (D): CA 54.290 54.290 53.926 0.364 RESID 126 (D): CB 40.360 40.360 40.127 0.233 RESID 126 (D): H 8.440 8.440 8.127 0.313 RESID 127 (V): N 119.620 119.620 120.511 -0.891 RESID 127 (V): HA 4.240 4.240 3.902 0.338 RESID 127 (V): C 174.610 174.610 176.177 -1.567 RESID 127 (V): CA 61.230 61.230 63.597 -2.367 RESID 127 (V): CB 34.250 34.250 32.105 2.145 RESID 127 (V): H 7.620 7.620 8.235 -0.615 RESID 128 (E): N 125.030 125.030 117.423 7.607 RESID 128 (E): HA 4.130 4.130 4.100 0.030 RESID 128 (E): C 175.680 175.680 174.732 0.948 RESID 128 (E): CA 55.540 55.540 56.939 -1.399 RESID 128 (E): CB 30.790 30.790 30.069 0.721 RESID 128 (E): H 8.330 8.330 8.040 0.290 RESID 129 (I): N 124.070 124.070 124.104 -0.034 RESID 129 (I): HA 3.960 3.960 4.387 -0.427 RESID 129 (I): C 175.960 175.960 174.163 1.797 RESID 129 (I): CA 59.350 59.350 59.648 -0.298 RESID 129 (I): CB 36.680 36.680 40.837 -4.157 RESID 129 (I): H 7.380 7.380 8.060 -0.680 RESID 130 (K): N 127.800 127.800 123.192 4.608 RESID 130 (K): HA 4.280 4.280 4.530 -0.250 RESID 130 (K): C 177.660 177.660 176.721 0.939 RESID 130 (K): CA 55.850 55.850 55.506 0.344 RESID 130 (K): CB 32.810 32.810 33.104 -0.294 RESID 130 (K): H 8.790 8.790 8.457 0.333 RESID 131 (E): N 125.060 125.060 126.591 -1.531 RESID 131 (E): HA 3.810 3.810 3.863 -0.053 RESID 131 (E): C 178.630 178.630 178.266 0.364 RESID 131 (E): CA 59.510 59.510 60.176 -0.666 RESID 131 (E): CB 29.300 29.300 29.755 -0.455 RESID 131 (E): H 8.880 8.880 9.204 -0.324 RESID 132 (E): N 117.220 117.220 117.111 0.109 RESID 132 (E): HA 3.980 3.980 4.012 -0.032 RESID 132 (E): C 178.630 178.630 178.829 -0.199 RESID 132 (E): CA 59.610 59.610 59.169 0.441 RESID 132 (E): CB 28.980 28.980 29.171 -0.191 RESID 132 (E): H 9.200 9.200 8.943 0.257 RESID 133 (H): N 119.810 119.810 119.960 -0.150 RESID 133 (H): HA 4.470 4.470 4.318 0.152 RESID 133 (H): C 178.430 178.430 177.430 1.000 RESID 133 (H): CA 59.130 59.130 59.523 -0.393 RESID 133 (H): CB 31.320 31.320 29.688 1.632 RESID 133 (H): H 7.500 7.500 7.701 -0.201 RESID 134 (V): N 120.370 120.370 119.317 1.053 RESID 134 (V): HA 3.650 3.650 3.434 0.216 RESID 134 (V): C 179.170 179.170 177.631 1.539 RESID 134 (V): CA 65.180 65.180 65.965 -0.785 RESID 134 (V): CB 31.710 31.710 30.889 0.821 RESID 134 (V): H 7.290 7.290 7.955 -0.665 RESID 135 (K): N 121.310 121.310 120.360 0.950 RESID 135 (K): HA 3.960 3.960 3.818 0.142 RESID 135 (K): C 178.310 178.310 178.475 -0.165 RESID 135 (K): CA 59.330 59.330 59.756 -0.426 RESID 135 (K): CB 32.180 32.180 32.307 -0.127 RESID 135 (K): H 8.310 8.310 8.349 -0.039 RESID 136 (A): N 121.150 121.150 120.480 0.670 RESID 136 (A): HA 4.230 4.230 4.080 0.150 RESID 136 (A): C 180.930 180.930 179.476 1.454 RESID 136 (A): CA 55.020 55.020 54.959 0.061 RESID 136 (A): CB 17.750 17.750 18.160 -0.410 RESID 136 (A): H 7.950 7.950 7.941 0.009 RESID 137 (G): N 105.640 105.640 106.430 -0.790 RESID 137 (G): C 177.000 177.000 176.376 0.624 RESID 137 (G): CA 47.160 47.160 47.097 0.063 RESID 137 (G): H 7.930 7.930 7.665 0.265 RESID 138 (K): N 124.210 124.210 121.554 2.656 RESID 138 (K): HA 4.230 4.230 4.096 0.134 RESID 138 (K): C 178.860 178.860 179.221 -0.361 RESID 138 (K): CA 59.790 59.790 58.923 0.867 RESID 138 (K): CB 32.670 32.670 31.786 0.884 RESID 138 (K): H 7.960 7.960 7.750 0.210 RESID 139 (E): N 119.720 119.720 119.885 -0.165 RESID 139 (E): HA 4.140 4.140 3.861 0.279 RESID 139 (E): C 179.710 179.710 179.031 0.679 RESID 139 (E): CA 59.180 59.180 59.572 -0.392 RESID 139 (E): CB 29.300 29.300 29.410 -0.110 RESID 139 (E): H 8.370 8.370 8.155 0.215 RESID 140 (K): N 120.270 120.270 119.519 0.751 RESID 140 (K): HA 4.110 4.110 4.159 -0.049 RESID 140 (K): C 179.210 179.210 179.076 0.134 RESID 140 (K): CA 59.610 59.610 59.983 -0.373 RESID 140 (K): CB 32.380 32.380 32.283 0.097 RESID 140 (K): H 8.140 8.140 8.175 -0.035 RESID 141 (A): N 121.910 121.910 121.350 0.560 RESID 141 (A): HA 4.040 4.040 4.180 -0.140 RESID 141 (A): C 179.530 179.530 179.577 -0.047 RESID 141 (A): CA 55.020 55.020 54.986 0.034 RESID 141 (A): CB 18.380 18.380 18.119 0.261 RESID 141 (A): H 7.730 7.730 7.741 -0.011 RESID 142 (A): N 120.440 120.440 121.440 -1.000 RESID 142 (A): HA 3.880 3.880 3.777 0.103 RESID 142 (A): C 180.080 180.080 179.155 0.925 RESID 142 (A): CA 54.900 54.900 54.929 -0.029 RESID 142 (A): CB 18.230 18.230 18.151 0.078 RESID 142 (A): H 8.280 8.280 7.870 0.410 RESID 143 (H): N 118.280 118.280 118.129 0.151 RESID 143 (H): HA 4.350 4.350 4.238 0.112 RESID 143 (H): C 177.350 177.350 178.109 -0.759 RESID 143 (H): CA 59.430 59.430 59.961 -0.531 RESID 143 (H): CB 30.750 30.750 29.573 1.177 RESID 143 (H): H 8.030 8.030 8.190 -0.160 RESID 144 (L): N 118.820 118.820 119.497 -0.677 RESID 144 (L): HA 3.910 3.910 3.973 -0.063 RESID 144 (L): C 179.040 179.040 178.879 0.161 RESID 144 (L): CA 58.080 58.080 57.695 0.385 RESID 144 (L): CB 40.960 40.960 41.748 -0.788 RESID 144 (L): H 7.700 7.700 8.079 -0.379 RESID 145 (F): N 116.920 116.920 119.571 -2.651 RESID 145 (F): HA 4.000 4.000 3.998 0.002 RESID 145 (F): C 177.900 177.900 177.283 0.617 RESID 145 (F): CA 62.150 62.150 61.889 0.261 RESID 145 (F): CB 37.750 37.750 39.017 -1.266 RESID 145 (F): H 8.100 8.100 8.456 -0.356 RESID 146 (K): N 119.710 119.710 119.802 -0.092 RESID 146 (K): HA 4.130 4.130 3.933 0.197 RESID 146 (K): C 177.750 177.750 178.609 -0.859 RESID 146 (K): CA 58.900 58.900 59.837 -0.937 RESID 146 (K): CB 32.280 32.280 32.348 -0.068 RESID 146 (K): H 8.040 8.040 8.375 -0.335 RESID 147 (L): N 118.970 118.970 119.200 -0.230 RESID 147 (L): HA 4.000 4.000 3.975 0.025 RESID 147 (L): C 180.460 180.460 179.203 1.257 RESID 147 (L): CA 57.470 57.470 57.575 -0.104 RESID 147 (L): CB 42.400 42.400 41.689 0.711 RESID 147 (L): H 7.960 7.960 7.368 0.592 RESID 148 (I): N 121.410 121.410 119.148 2.262 RESID 148 (I): HA 3.540 3.540 3.438 0.102 RESID 148 (I): C 177.030 177.030 177.878 -0.848 RESID 148 (I): CA 65.400 65.400 65.622 -0.222 RESID 148 (I): CB 37.690 37.690 37.195 0.495 RESID 148 (I): H 8.200 8.200 7.565 0.635 RESID 149 (E): N 120.450 120.450 119.990 0.460 RESID 149 (E): HA 3.680 3.680 3.855 -0.175 RESID 149 (E): C 178.540 178.540 179.399 -0.859 RESID 149 (E): CA 60.320 60.320 59.659 0.661 RESID 149 (E): CB 28.830 28.830 29.475 -0.645 RESID 149 (E): H 8.680 8.680 7.706 0.974 RESID 150 (G): N 104.450 104.450 106.232 -1.782 RESID 150 (G): C 175.670 175.670 175.848 -0.178 RESID 150 (G): CA 47.250 47.250 46.296 0.954 RESID 150 (G): H 8.180 8.180 7.997 0.183 RESID 151 (Y): N 122.120 122.120 124.462 -2.342 RESID 151 (Y): HA 4.380 4.380 4.171 0.209 RESID 151 (Y): C 179.360 179.360 177.382 1.978 RESID 151 (Y): CA 62.320 62.320 62.015 0.305 RESID 151 (Y): CB 36.390 36.390 38.798 -2.408 RESID 151 (Y): H 7.910 7.910 8.401 -0.491 RESID 152 (L): N 120.020 120.020 118.872 1.148 RESID 152 (L): HA 4.030 4.030 4.087 -0.057 RESID 152 (L): C 180.320 180.320 178.724 1.596 RESID 152 (L): CA 57.760 57.760 57.877 -0.117 RESID 152 (L): CB 41.000 41.000 41.900 -0.900 RESID 152 (L): H 8.630 8.630 8.075 0.555 RESID 153 (K): N 119.730 119.730 119.371 0.359 RESID 153 (K): HA 3.970 3.970 3.980 -0.010 RESID 153 (K): C 178.150 178.150 177.999 0.151 RESID 153 (K): CA 59.400 59.400 59.156 0.244 RESID 153 (K): CB 32.350 32.350 32.599 -0.249 RESID 153 (K): H 8.260 8.260 7.795 0.465 RESID 154 (D): N 117.020 117.020 116.060 0.960 RESID 154 (D): HA 4.000 4.000 4.588 -0.588 RESID 154 (D): C 175.660 175.660 176.285 -0.625 RESID 154 (D): CA 55.030 55.030 55.377 -0.347 RESID 154 (D): H 7.560 7.560 7.788 -0.228 RESID 155 (H): N 117.160 117.160 119.531 -2.371 RESID 155 (H): HA 4.900 4.900 4.128 0.772 RESID 155 (H): CA 54.150 54.150 55.010 -0.859 RESID 155 (H): CB 27.990 27.990 28.899 -0.909 RESID 155 (H): H 7.430 7.430 7.657 -0.227 N HA C CA CB H RESID 4 (Y): -4.782 -0.134 -1.110 0.609 0.416 0.268 RESID 5 (T): 2.669 0.481 -0.297 -0.093 0.413 -0.188 RESID 6 (Y): -1.441 0.510 1.026 0.140 -0.130 0.655 RESID 7 (E): -5.387 0.538 0.987 0.728 0.947 0.772 RESID 8 (N): -4.265 0.101 ----- 0.238 2.027 -0.176 RESID 9 (E): -4.152 0.761 -0.494 -0.686 2.704 -0.420 RESID 10 (F): -4.605 0.086 0.689 -1.714 -2.006 -0.460 RESID 11 (T): -4.246 0.416 0.287 0.913 0.596 1.124 RESID 12 (S): -3.798 ----- 0.573 -0.576 0.096 -0.005 RESID 13 (D): 2.706 0.041 -1.955 0.227 -0.390 0.059 RESID 14 (I): 7.325 0.457 ----- -3.885 -0.126 0.264 RESID 15 (P): ----- -0.065 -0.541 0.761 0.736 ----- RESID 16 (A): 0.538 -0.019 ----- 0.017 0.162 0.049 RESID 17 (P): ----- -0.428 0.477 0.588 -0.325 ----- RESID 18 (K): -2.314 -0.017 ----- -0.192 0.440 -1.397 RESID 19 (L): -1.583 -0.348 0.218 -0.012 -0.242 -0.294 RESID 20 (F): -1.590 -0.346 0.411 0.967 0.144 0.434 RESID 21 (K): -1.556 -0.256 -2.282 0.436 0.442 -0.662 RESID 22 (A): -1.930 0.598 -3.258 1.253 1.527 -0.054 RESID 23 (F): -6.860 0.019 -1.372 -1.792 0.271 0.494 RESID 24 (V): -3.528 -0.008 0.328 -0.416 -1.355 -0.257 RESID 25 (L): -5.429 -0.184 ----- 0.490 -1.176 -0.634 RESID 26 (D): -0.205 0.623 1.248 -0.910 2.723 0.394 RESID 27 (A): 0.482 0.094 0.420 1.016 0.993 -0.585 RESID 28 (D): -2.205 -0.263 -0.777 -1.570 -0.594 -0.176 RESID 29 (N): -2.445 0.196 -0.278 -1.233 0.942 -0.238 RESID 30 (L): -1.511 0.317 ----- 0.348 1.433 -0.144 RESID 31 (I): -2.960 0.060 ----- -0.530 -1.365 0.709 RESID 32 (P): ----- 0.311 -0.091 1.089 0.307 ----- RESID 33 (K): -6.588 0.165 -0.104 -0.081 1.002 -0.752 RESID 34 (I): -4.480 0.384 -0.453 -1.766 0.945 0.147 RESID 35 (A): 3.139 0.115 ----- 0.805 -0.083 1.464 RESID 36 (P): ----- 0.419 0.383 -0.392 -0.575 ----- RESID 37 (Q): -2.112 0.170 0.024 -0.704 -0.189 0.048 RESID 38 (A): 2.866 0.005 0.074 -0.159 0.784 -0.132 RESID 39 (V): 3.100 -0.058 -2.440 1.832 -1.805 0.376 RESID 40 (K): -0.925 0.275 0.639 -0.932 0.662 0.111 RESID 41 (C): -3.481 0.198 -1.675 -2.240 -0.046 -0.075 RESID 42 (A): -3.346 0.543 -0.603 -0.244 2.329 0.130 RESID 43 (E): -2.743 -0.042 ----- -0.257 0.539 0.661 RESID 44 (I): ----- -0.422 0.268 1.232 -0.789 ----- RESID 45 (L): -0.385 0.198 0.603 -0.598 -0.608 0.082 RESID 46 (E): 2.782 0.141 -0.854 0.263 0.522 0.169 RESID 47 (G): -0.094 ----- -0.172 -1.034 ----- -0.164 RESID 48 (D): -5.664 0.405 1.335 -1.928 2.387 -0.504 RESID 49 (G): 8.772 ----- 0.537 0.062 ----- 0.287 RESID 50 (G): -1.495 ----- ----- 0.543 ----- 0.026 RESID 51 (P): ----- -0.358 0.013 1.705 -0.040 ----- RESID 52 (G): -0.468 ----- -0.141 -0.874 ----- 0.239 RESID 53 (T): 2.746 0.114 -0.433 1.248 0.264 0.490 RESID 54 (I): -0.707 0.687 0.331 -0.558 -0.573 -0.340 RESID 55 (K): 1.131 0.086 -1.319 -0.613 0.344 0.419 RESID 56 (K): -0.044 0.522 0.760 -0.944 0.128 0.370 RESID 57 (I): 4.960 0.241 -0.116 0.433 -2.043 0.126 RESID 58 (T): 1.042 0.492 1.157 0.121 0.112 0.425 RESID 59 (F): -0.926 0.299 -1.789 -0.793 0.369 0.121 RESID 60 (G): -9.235 ----- -0.045 0.120 ----- -0.593 RESID 61 (E): -1.866 -0.320 ----- 1.099 -0.398 -0.161 RESID 62 (G): -1.999 ----- ----- 1.054 ----- 0.181 RESID 66 (G): ----- ----- 4.447 0.017 ----- ----- RESID 67 (Y): -1.261 -0.128 1.883 0.575 0.246 0.492 RESID 68 (V): -10.163 0.278 0.175 -1.069 0.816 0.253 RESID 69 (K): -5.733 0.621 0.476 1.034 1.072 -0.458 RESID 70 (H): 1.797 0.752 0.779 -3.505 2.771 0.639 RESID 71 (K): -1.137 -0.068 0.481 0.288 -0.407 0.039 RESID 72 (I): 1.400 -0.523 -0.415 1.710 -1.429 0.688 RESID 73 (H): 1.391 0.460 1.176 -0.927 0.128 0.591 RESID 74 (S): -0.721 0.151 0.251 0.087 1.498 0.270 RESID 75 (I): 7.656 -0.191 -0.571 2.314 -0.821 0.535 RESID 76 (D): 1.165 0.039 0.616 -1.155 -0.039 0.123 RESID 77 (K): -0.410 0.167 -1.065 -1.989 0.403 0.285 RESID 78 (V): 2.894 0.089 -0.176 -0.241 0.363 0.279 RESID 79 (N): -1.944 -0.120 -0.635 -0.561 1.207 -0.026 RESID 80 (H): 1.532 ----- 0.451 -0.182 0.833 -0.253 RESID 81 (T): -3.894 0.595 0.259 -1.823 -0.281 0.323 RESID 82 (Y): -3.599 0.610 0.304 -1.425 0.488 -0.257 RESID 83 (S): -1.019 0.452 0.554 -0.584 -0.504 0.934 RESID 84 (Y): 3.202 -0.210 -0.859 -0.249 -0.450 -0.381 RESID 85 (S): 0.950 0.341 0.466 0.644 -1.213 -0.194 RESID 86 (L): 5.365 0.242 -0.809 1.693 0.609 0.991 RESID 87 (I): -11.790 0.976 -0.143 -3.351 1.096 -0.403 RESID 88 (E): 6.049 -0.018 -0.470 2.243 1.397 0.239 RESID 89 (G): 4.559 ----- 0.427 0.169 ----- 0.593 RESID 90 (D): -2.687 0.027 -1.448 0.408 0.472 -0.039 RESID 91 (A): -1.117 0.014 -0.988 -0.865 0.670 -0.582 RESID 92 (L): 0.155 0.261 -1.192 -1.310 -1.907 0.126 RESID 93 (S): 3.981 0.574 0.186 -2.493 1.652 0.084 RESID 94 (E): 0.851 0.043 0.074 1.250 -0.474 0.243 RESID 95 (N): -2.847 0.054 -1.101 -0.264 -0.279 0.694 RESID 96 (I): -0.121 0.087 ----- -1.054 0.508 -0.488 RESID 97 (E): 0.002 0.231 ----- 1.970 2.057 -0.559 RESID 98 (K): ----- 0.255 -2.941 -1.714 1.606 ----- RESID 99 (I): -1.359 0.522 -0.070 0.746 0.865 -0.310 RESID 100 (D): 0.947 0.307 0.044 -0.281 1.321 0.827 RESID 101 (Y): -2.208 0.448 0.726 0.452 0.304 -0.020 RESID 102 (E): -0.024 0.234 -0.270 0.560 -1.153 -0.867 RESID 103 (T): 5.598 0.679 -0.118 0.532 0.278 0.193 RESID 104 (K): -0.267 0.388 0.203 -0.013 -0.198 0.398 RESID 105 (L): -2.005 0.553 -0.401 0.881 0.207 0.065 RESID 106 (V): 0.782 0.097 1.033 -0.172 -0.865 0.066 RESID 107 (S): 2.515 0.014 0.020 3.249 -1.457 0.666 RESID 108 (A): 3.048 -0.300 ----- 1.000 -0.094 -0.063 RESID 109 (P): ----- 0.171 ----- -0.875 0.683 ----- RESID 110 (H): ----- 0.329 -0.574 -1.190 -0.432 ----- RESID 111 (G): 1.249 ----- 0.374 -0.133 ----- -0.160 RESID 112 (G): -1.527 ----- 1.219 0.140 ----- -0.410 RESID 113 (T): 3.714 0.279 -0.355 0.867 1.075 1.039 RESID 114 (I): 0.713 0.206 -0.209 -0.193 0.745 0.532 RESID 115 (I): 2.276 -0.320 0.262 1.298 -2.288 -0.168 RESID 116 (K): -0.561 -0.293 0.726 0.698 -0.861 0.172 RESID 117 (T): -0.681 0.482 0.929 -0.393 0.340 0.279 RESID 118 (T): 1.982 -0.086 0.907 0.253 -0.553 0.430 RESID 119 (S): 3.187 -0.123 1.078 -0.810 0.921 0.740 RESID 120 (K): -0.841 0.632 0.829 -0.263 0.078 0.763 RESID 121 (Y): 2.187 ----- ----- 0.671 0.215 0.857 RESID 122 (H): ----- ----- -0.117 ----- ----- ----- RESID 123 (T): 13.818 0.421 -0.236 0.972 -1.015 0.604 RESID 124 (K): -0.562 0.672 -0.513 -3.632 1.314 0.220 RESID 125 (G): 4.813 ----- 0.404 -0.029 ----- 0.217 RESID 126 (D): -0.111 -0.082 -0.889 0.364 0.233 0.313 RESID 127 (V): -0.891 0.338 -1.567 -2.367 2.145 -0.615 RESID 128 (E): 7.607 0.030 0.948 -1.399 0.721 0.290 RESID 129 (I): -0.034 -0.427 1.797 -0.298 -4.157 -0.680 RESID 130 (K): 4.608 -0.250 0.939 0.344 -0.294 0.333 RESID 131 (E): -1.531 -0.053 0.364 -0.666 -0.455 -0.324 RESID 132 (E): 0.109 -0.032 -0.199 0.441 -0.191 0.257 RESID 133 (H): -0.150 0.152 1.000 -0.393 1.632 -0.201 RESID 134 (V): 1.053 0.216 1.539 -0.785 0.821 -0.665 RESID 135 (K): 0.950 0.142 -0.165 -0.426 -0.127 -0.039 RESID 136 (A): 0.670 0.150 1.454 0.061 -0.410 0.009 RESID 137 (G): -0.790 ----- 0.624 0.063 ----- 0.265 RESID 138 (K): 2.656 0.134 -0.361 0.867 0.884 0.210 RESID 139 (E): -0.165 0.279 0.679 -0.392 -0.110 0.215 RESID 140 (K): 0.751 -0.049 0.134 -0.373 0.097 -0.035 RESID 141 (A): 0.560 -0.140 -0.047 0.034 0.261 -0.011 RESID 142 (A): -1.000 0.103 0.925 -0.029 0.078 0.410 RESID 143 (H): 0.151 0.112 -0.759 -0.531 1.177 -0.160 RESID 144 (L): -0.677 -0.063 0.161 0.385 -0.788 -0.379 RESID 145 (F): -2.651 0.002 0.617 0.261 -1.266 -0.356 RESID 146 (K): -0.092 0.197 -0.859 -0.937 -0.068 -0.335 RESID 147 (L): -0.230 0.025 1.257 -0.104 0.711 0.592 RESID 148 (I): 2.262 0.102 -0.848 -0.222 0.495 0.635 RESID 149 (E): 0.460 -0.175 -0.859 0.661 -0.645 0.974 RESID 150 (G): -1.782 ----- -0.178 0.954 ----- 0.183 RESID 151 (Y): -2.342 0.209 1.978 0.305 -2.408 -0.491 RESID 152 (L): 1.148 -0.057 1.596 -0.117 -0.900 0.555 RESID 153 (K): 0.359 -0.010 0.151 0.244 -0.249 0.465 RESID 154 (D): 0.960 -0.588 -0.625 -0.347 ----- -0.228 RESID 155 (H): -2.371 0.772 ----- -0.859 -0.909 -0.227 DATA CS_STAT_INFO N RMS: 3.477 ppm Count: 139 Average Difference: 0.219 +/- 3.483 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 159 Average Difference: -0.163 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 131 Average Difference: -0.039 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 149 Average Difference: 0.128 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 135 Average Difference: -0.161 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 139 Average Difference: -0.103 +/- 0.460 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 121.836 -1.926 RESID 3 (V): HA 4.920 4.920 4.247 0.673 RESID 3 (V): CA 61.020 61.020 61.305 -0.285 RESID 3 (V): CB 34.130 34.130 33.234 0.896 RESID 3 (V): H 7.630 7.630 7.894 -0.264 RESID 4 (Y): N 119.930 119.930 123.919 -3.989 RESID 4 (Y): HA 4.670 4.670 4.802 -0.132 RESID 4 (Y): C 174.670 174.670 175.545 -0.875 RESID 4 (Y): CA 57.470 57.470 56.996 0.474 RESID 4 (Y): CB 41.270 41.270 41.225 0.045 RESID 4 (Y): H 8.660 8.660 8.380 0.280 RESID 5 (T): N 119.930 119.930 118.029 1.901 RESID 5 (T): HA 5.290 5.290 4.812 0.478 RESID 5 (T): C 173.180 173.180 173.450 -0.270 RESID 5 (T): CA 61.780 61.780 62.063 -0.283 RESID 5 (T): CB 70.360 70.360 69.839 0.521 RESID 5 (T): H 8.230 8.230 8.482 -0.252 RESID 6 (Y): N 125.060 125.060 127.232 -2.172 RESID 6 (Y): HA 5.290 5.290 4.805 0.485 RESID 6 (Y): C 174.380 174.380 173.230 1.150 RESID 6 (Y): CA 57.110 57.110 56.892 0.218 RESID 6 (Y): CB 41.850 41.850 42.284 -0.434 RESID 6 (Y): H 9.210 9.210 8.584 0.626 RESID 7 (E): N 122.360 122.360 127.802 -5.442 RESID 7 (E): HA 5.360 5.360 4.889 0.471 RESID 7 (E): C 175.390 175.390 174.280 1.110 RESID 7 (E): CA 54.980 54.980 54.258 0.723 RESID 7 (E): CB 33.050 33.050 32.294 0.756 RESID 7 (E): H 8.830 8.830 8.084 0.746 RESID 8 (N): N 119.960 119.960 124.261 -4.301 RESID 8 (N): HA 5.100 5.100 5.016 0.084 RESID 8 (N): CA 52.620 52.620 52.342 0.278 RESID 8 (N): CB 43.210 43.210 41.836 1.374 RESID 8 (N): H 8.800 8.800 9.202 -0.402 RESID 9 (E): N 121.420 121.420 126.029 -4.609 RESID 9 (E): HA 5.600 5.600 4.891 0.709 RESID 9 (E): C 174.590 174.590 175.066 -0.476 RESID 9 (E): CA 54.770 54.770 55.450 -0.680 RESID 9 (E): CB 33.750 33.750 30.729 3.021 RESID 9 (E): H 8.330 8.330 8.789 -0.459 RESID 10 (F): N 121.240 121.240 126.349 -5.109 RESID 10 (F): HA 5.020 5.020 4.871 0.149 RESID 10 (F): C 173.880 173.880 173.592 0.288 RESID 10 (F): CA 55.550 55.550 56.820 -1.270 RESID 10 (F): CB 41.470 41.470 43.010 -1.540 RESID 10 (F): H 8.760 8.760 9.249 -0.489 RESID 11 (T): N 113.110 113.110 118.453 -5.343 RESID 11 (T): HA 5.170 5.170 4.805 0.365 RESID 11 (T): C 173.530 173.530 173.860 -0.330 RESID 11 (T): CA 60.940 60.940 60.679 0.261 RESID 11 (T): CB 71.260 71.260 70.380 0.880 RESID 11 (T): H 8.470 8.470 7.656 0.814 RESID 12 (S): N 115.490 115.490 120.466 -4.976 RESID 12 (S): C 173.530 173.530 172.977 0.553 RESID 12 (S): CA 56.460 56.460 56.989 -0.529 RESID 12 (S): CB 66.320 66.320 66.806 -0.486 RESID 12 (S): H 8.870 8.870 8.781 0.089 RESID 13 (D): N 126.650 126.650 122.068 4.582 RESID 13 (D): HA 4.740 4.740 4.648 0.092 RESID 13 (D): C 174.520 174.520 176.540 -2.020 RESID 13 (D): CA 55.030 55.030 54.806 0.224 RESID 13 (D): CB 41.000 41.000 41.468 -0.468 RESID 13 (D): H 9.060 9.060 8.685 0.375 RESID 14 (I): N 123.580 123.580 115.913 7.667 RESID 14 (I): HA 4.350 4.350 3.960 0.390 RESID 14 (I): CA 57.390 57.390 61.373 -3.983 RESID 14 (I): CB 37.340 37.340 37.490 -0.150 RESID 14 (I): H 8.470 8.470 8.208 0.262 RESID 15 (P): HA 4.440 4.440 4.606 -0.166 RESID 15 (P): C 177.130 177.130 177.912 -0.782 RESID 15 (P): CA 63.070 63.070 62.550 0.520 RESID 15 (P): CB 33.450 33.450 32.475 0.975 RESID 16 (A): N 126.780 126.780 126.294 0.486 RESID 16 (A): HA 4.000 4.000 4.025 -0.025 RESID 16 (A): CA 57.100 57.100 57.079 0.021 RESID 16 (A): CB 16.300 16.300 16.153 0.147 RESID 16 (A): H 8.570 8.570 8.455 0.115 RESID 17 (P): HA 3.900 3.900 4.445 -0.545 RESID 17 (P): C 179.610 179.610 179.201 0.409 RESID 17 (P): CA 66.010 66.010 65.657 0.353 RESID 17 (P): CB 30.900 30.900 31.408 -0.508 RESID 18 (K): N 116.630 116.630 118.775 -2.145 RESID 18 (K): HA 4.140 4.140 4.210 -0.070 RESID 18 (K): CA 59.270 59.270 59.501 -0.231 RESID 18 (K): CB 32.320 32.320 31.870 0.450 RESID 18 (K): H 6.710 6.710 8.056 -1.346 RESID 19 (L): N 118.930 118.930 120.520 -1.590 RESID 19 (L): HA 3.840 3.840 4.247 -0.407 RESID 19 (L): C 178.380 178.380 178.113 0.267 RESID 19 (L): CA 57.430 57.430 56.666 0.764 RESID 19 (L): CB 42.090 42.090 41.829 0.261 RESID 19 (L): H 7.950 7.950 8.309 -0.359 RESID 20 (F): N 118.660 118.660 120.903 -2.243 RESID 20 (F): HA 3.850 3.850 4.118 -0.268 RESID 20 (F): C 177.680 177.680 177.086 0.594 RESID 20 (F): CA 62.880 62.880 62.337 0.543 RESID 20 (F): CB 39.420 39.420 39.232 0.188 RESID 20 (F): H 9.040 9.040 8.460 0.580 RESID 21 (K): N 118.430 118.430 117.792 0.638 RESID 21 (K): HA 3.770 3.770 3.921 -0.151 RESID 21 (K): C 176.400 176.400 178.561 -2.161 RESID 21 (K): CA 60.160 60.160 59.942 0.218 RESID 21 (K): CB 33.000 33.000 32.292 0.708 RESID 21 (K): H 7.630 7.630 8.038 -0.408 RESID 22 (A): N 118.710 118.710 120.500 -1.790 RESID 22 (A): HA 4.770 4.770 4.267 0.503 RESID 22 (A): C 175.450 175.450 178.658 -3.208 RESID 22 (A): CA 55.540 55.540 54.267 1.273 RESID 22 (A): CB 20.200 20.200 18.793 1.407 RESID 22 (A): H 7.390 7.390 7.602 -0.212 RESID 23 (F): N 109.720 109.720 116.281 -6.561 RESID 23 (F): HA 4.240 4.240 4.278 -0.038 RESID 23 (F): C 174.130 174.130 174.333 -0.203 RESID 23 (F): CA 58.320 58.320 59.200 -0.881 RESID 23 (F): CB 40.440 40.440 39.642 0.798 RESID 23 (F): H 8.400 8.400 8.136 0.264 RESID 24 (V): N 113.250 113.250 118.344 -5.094 RESID 24 (V): HA 3.320 3.320 3.150 0.170 RESID 24 (V): C 177.660 177.660 176.434 1.226 RESID 24 (V): CA 63.500 63.500 62.396 1.104 RESID 24 (V): CB 30.880 30.880 31.531 -0.651 RESID 24 (V): H 7.220 7.220 7.203 0.017 RESID 25 (L): N 116.250 116.250 119.192 -2.942 RESID 25 (L): HA 3.890 3.890 3.988 -0.098 RESID 25 (L): CA 57.910 57.910 57.672 0.238 RESID 25 (L): CB 41.000 41.000 41.712 -0.712 RESID 25 (L): H 7.180 7.180 7.586 -0.406 RESID 26 (D): N 117.160 117.160 114.636 2.524 RESID 26 (D): HA 5.300 5.300 4.668 0.632 RESID 26 (D): C 177.300 177.300 176.310 0.990 RESID 26 (D): CA 53.170 53.170 53.863 -0.693 RESID 26 (D): CB 42.920 42.920 40.221 2.699 RESID 26 (D): H 8.070 8.070 8.025 0.045 RESID 27 (A): N 123.040 123.040 122.978 0.062 RESID 27 (A): HA 3.760 3.760 3.851 -0.091 RESID 27 (A): C 178.900 178.900 178.692 0.208 RESID 27 (A): CA 56.040 56.040 54.605 1.435 RESID 27 (A): CB 19.430 19.430 18.374 1.056 RESID 27 (A): H 6.360 6.360 7.194 -0.834 RESID 28 (D): N 115.060 115.060 117.383 -2.323 RESID 28 (D): HA 3.980 3.980 4.196 -0.216 RESID 28 (D): C 175.850 175.850 176.608 -0.758 RESID 28 (D): CA 55.540 55.540 56.074 -0.534 RESID 28 (D): CB 39.640 39.640 40.671 -1.031 RESID 28 (D): H 8.290 8.290 7.905 0.385 RESID 29 (N): N 113.110 113.110 115.379 -2.269 RESID 29 (N): HA 4.730 4.730 4.544 0.186 RESID 29 (N): C 176.430 176.430 176.704 -0.274 RESID 29 (N): CA 53.610 53.610 54.837 -1.227 RESID 29 (N): CB 40.260 40.260 39.113 1.147 RESID 29 (N): H 7.360 7.360 7.848 -0.488 RESID 30 (L): N 120.630 120.630 121.996 -1.366 RESID 30 (L): HA 4.020 4.020 3.967 0.053 RESID 30 (L): CA 57.800 57.800 56.543 1.257 RESID 30 (L): CB 42.780 42.780 41.270 1.510 RESID 30 (L): H 8.320 8.320 8.254 0.066 RESID 31 (I): N 116.170 116.170 119.835 -3.665 RESID 31 (I): HA 3.650 3.650 3.610 0.040 RESID 31 (I): CA 66.800 66.800 67.581 -0.781 RESID 31 (I): CB 33.910 33.910 35.161 -1.251 RESID 31 (I): H 8.140 8.140 7.576 0.564 RESID 32 (P): HA 4.520 4.520 4.245 0.275 RESID 32 (P): C 177.680 177.680 177.383 0.297 RESID 32 (P): CA 65.520 65.520 64.720 0.800 RESID 32 (P): CB 31.520 31.520 31.153 0.367 RESID 33 (K): N 112.410 112.410 117.193 -4.783 RESID 33 (K): HA 4.150 4.150 4.114 0.036 RESID 33 (K): C 178.220 178.220 178.567 -0.347 RESID 33 (K): CA 58.290 58.290 58.521 -0.231 RESID 33 (K): CB 32.910 32.910 32.247 0.663 RESID 33 (K): H 6.880 6.880 7.150 -0.270 RESID 34 (I): N 112.260 112.260 118.056 -5.796 RESID 34 (I): HA 4.320 4.320 3.966 0.354 RESID 34 (I): C 175.920 175.920 176.447 -0.527 RESID 34 (I): CA 61.820 61.820 63.799 -1.979 RESID 34 (I): CB 39.350 39.350 38.592 0.758 RESID 34 (I): H 7.560 7.560 7.539 0.021 RESID 35 (A): N 124.420 124.420 120.146 4.274 RESID 35 (A): HA 4.970 4.970 4.816 0.154 RESID 35 (A): CA 50.360 50.360 50.028 0.332 RESID 35 (A): CB 19.260 19.260 19.063 0.197 RESID 35 (A): H 8.820 8.820 7.481 1.339 RESID 36 (P): HA 4.730 4.730 4.311 0.419 RESID 36 (P): C 177.890 177.890 177.611 0.279 RESID 36 (P): CA 64.240 64.240 64.583 -0.343 RESID 36 (P): CB 31.680 31.680 32.260 -0.580 RESID 37 (Q): N 115.580 115.580 116.176 -0.596 RESID 37 (Q): HA 4.250 4.250 4.125 0.125 RESID 37 (Q): C 177.740 177.740 176.689 1.051 RESID 37 (Q): CA 57.310 57.310 57.839 -0.529 RESID 37 (Q): CB 27.520 27.520 28.039 -0.519 RESID 37 (Q): H 8.660 8.660 8.594 0.066 RESID 38 (A): N 123.250 123.250 119.184 4.066 RESID 38 (A): HA 4.390 4.390 4.429 -0.039 RESID 38 (A): C 177.850 177.850 176.750 1.100 RESID 38 (A): CA 53.500 53.500 53.103 0.397 RESID 38 (A): CB 19.830 19.830 19.900 -0.070 RESID 38 (A): H 8.030 8.030 7.278 0.752 RESID 39 (V): N 117.330 117.330 114.762 2.568 RESID 39 (V): HA 4.130 4.130 4.108 0.022 RESID 39 (V): C 172.750 172.750 175.503 -2.753 RESID 39 (V): CA 62.450 62.450 61.326 1.124 RESID 39 (V): CB 32.630 32.630 33.685 -1.055 RESID 39 (V): H 7.660 7.660 7.114 0.546 RESID 40 (K): N 125.270 125.270 125.128 0.142 RESID 40 (K): HA 4.460 4.460 4.152 0.308 RESID 40 (K): C 177.240 177.240 176.458 0.782 RESID 40 (K): CA 57.450 57.450 58.639 -1.190 RESID 40 (K): CB 34.000 34.000 33.410 0.590 RESID 40 (K): H 8.910 8.910 9.028 -0.118 RESID 41 (C): N 112.210 112.210 115.864 -3.654 RESID 41 (C): HA 4.560 4.560 4.398 0.162 RESID 41 (C): C 170.900 170.900 172.538 -1.638 RESID 41 (C): CA 57.020 57.020 58.778 -1.758 RESID 41 (C): CB 29.800 29.800 29.695 0.105 RESID 41 (C): H 7.680 7.680 7.693 -0.013 RESID 42 (A): N 125.620 125.620 129.416 -3.796 RESID 42 (A): HA 5.220 5.220 4.762 0.458 RESID 42 (A): C 175.690 175.690 175.761 -0.071 RESID 42 (A): CA 50.980 50.980 51.083 -0.103 RESID 42 (A): CB 22.000 22.000 19.489 2.511 RESID 42 (A): H 8.700 8.700 8.438 0.262 RESID 43 (E): N 120.730 120.730 124.566 -3.836 RESID 43 (E): HA 4.660 4.660 4.678 -0.018 RESID 43 (E): CA 54.370 54.370 54.392 -0.022 RESID 43 (E): CB 34.120 34.120 33.649 0.471 RESID 43 (E): H 8.810 8.810 8.494 0.316 RESID 44 (I): HA 4.040 4.040 4.480 -0.440 RESID 44 (I): C 176.190 176.190 176.114 0.076 RESID 44 (I): CA 61.990 61.990 60.602 1.387 RESID 44 (I): CB 37.780 37.780 38.520 -0.740 RESID 45 (L): N 129.030 129.030 129.785 -0.755 RESID 45 (L): HA 4.450 4.450 4.210 0.240 RESID 45 (L): C 177.270 177.270 176.606 0.664 RESID 45 (L): CA 56.010 56.010 56.831 -0.821 RESID 45 (L): CB 42.480 42.480 42.937 -0.457 RESID 45 (L): H 9.090 9.090 8.713 0.377 RESID 46 (E): N 116.640 116.640 113.420 3.220 RESID 46 (E): HA 4.610 4.610 4.451 0.159 RESID 46 (E): C 174.840 174.840 175.469 -0.629 RESID 46 (E): CA 55.610 55.610 55.358 0.253 RESID 46 (E): CB 33.570 33.570 32.850 0.720 RESID 46 (E): H 7.700 7.700 7.490 0.210 RESID 47 (G): N 110.230 110.230 109.859 0.371 RESID 47 (G): C 173.630 173.630 173.771 -0.141 RESID 47 (G): CA 44.680 44.680 45.687 -1.007 RESID 47 (G): H 8.620 8.620 8.756 -0.136 RESID 48 (D): N 115.220 115.220 120.722 -5.502 RESID 48 (D): HA 4.770 4.770 4.323 0.447 RESID 48 (D): C 177.340 177.340 176.096 1.244 RESID 48 (D): CA 52.920 52.920 54.835 -1.915 RESID 48 (D): CB 41.680 41.680 39.429 2.251 RESID 48 (D): H 7.960 7.960 8.439 -0.479 RESID 49 (G): N 110.900 110.900 103.033 7.867 RESID 49 (G): C 174.750 174.750 173.802 0.948 RESID 49 (G): CA 45.310 45.310 45.285 0.025 RESID 49 (G): H 8.750 8.750 8.537 0.213 RESID 50 (G): N 107.020 107.020 107.296 -0.276 RESID 50 (G): CA 43.600 43.600 42.734 0.866 RESID 50 (G): H 8.300 8.300 8.184 0.116 RESID 51 (P): HA 3.960 3.960 4.299 -0.339 RESID 51 (P): C 176.780 176.780 177.653 -0.873 RESID 51 (P): CA 65.000 65.000 63.379 1.621 RESID 51 (P): CB 31.870 31.870 31.685 0.185 RESID 52 (G): N 114.320 114.320 113.429 0.891 RESID 52 (G): C 174.170 174.170 174.334 -0.164 RESID 52 (G): CA 44.680 44.680 45.388 -0.708 RESID 52 (G): H 9.240 9.240 8.929 0.311 RESID 53 (T): N 118.900 118.900 116.682 2.218 RESID 53 (T): HA 4.660 4.660 4.561 0.099 RESID 53 (T): C 173.510 173.510 174.111 -0.601 RESID 53 (T): CA 64.580 64.580 64.294 0.286 RESID 53 (T): CB 70.070 70.070 69.950 0.120 RESID 53 (T): H 7.910 7.910 7.417 0.493 RESID 54 (I): N 124.830 124.830 126.845 -2.015 RESID 54 (I): HA 5.310 5.310 4.460 0.850 RESID 54 (I): C 175.260 175.260 174.809 0.451 RESID 54 (I): CA 59.870 59.870 60.685 -0.815 RESID 54 (I): CB 39.450 39.450 39.164 0.286 RESID 54 (I): H 8.550 8.550 8.794 -0.244 RESID 55 (K): N 126.970 126.970 126.444 0.526 RESID 55 (K): HA 5.300 5.300 5.167 0.133 RESID 55 (K): C 173.950 173.950 175.322 -1.372 RESID 55 (K): CA 53.830 53.830 54.410 -0.580 RESID 55 (K): CB 36.730 36.730 35.935 0.794 RESID 55 (K): H 9.400 9.400 9.236 0.164 RESID 56 (K): N 124.220 124.220 124.222 -0.002 RESID 56 (K): HA 5.280 5.280 4.738 0.542 RESID 56 (K): C 175.230 175.230 174.261 0.969 RESID 56 (K): CA 54.790 54.790 55.750 -0.960 RESID 56 (K): CB 36.060 36.060 36.076 -0.016 RESID 56 (K): H 9.360 9.360 9.086 0.274 RESID 57 (I): N 132.380 132.380 127.739 4.641 RESID 57 (I): HA 4.640 4.640 4.437 0.203 RESID 57 (I): C 174.840 174.840 174.718 0.122 RESID 57 (I): CA 60.480 60.480 59.961 0.519 RESID 57 (I): CB 39.270 39.270 41.159 -1.889 RESID 57 (I): H 9.240 9.240 8.805 0.435 RESID 58 (T): N 122.310 122.310 122.523 -0.213 RESID 58 (T): HA 5.180 5.180 4.706 0.474 RESID 58 (T): C 174.260 174.260 173.427 0.833 RESID 58 (T): CA 61.720 61.720 62.202 -0.482 RESID 58 (T): CB 70.640 70.640 69.971 0.670 RESID 58 (T): H 8.720 8.720 8.213 0.507 RESID 59 (F): N 124.570 124.570 126.721 -2.151 RESID 59 (F): HA 5.020 5.020 4.948 0.072 RESID 59 (F): C 174.510 174.510 177.002 -2.492 RESID 59 (F): CA 56.450 56.450 57.626 -1.176 RESID 59 (F): CB 41.010 41.010 40.067 0.943 RESID 59 (F): H 8.570 8.570 9.338 -0.768 RESID 60 (G): N 104.600 104.600 111.990 -7.390 RESID 60 (G): C 173.500 173.500 173.900 -0.400 RESID 60 (G): CA 44.830 44.830 45.036 -0.206 RESID 60 (G): H 7.800 7.800 8.351 -0.551 RESID 61 (E): N 119.400 119.400 120.940 -1.540 RESID 61 (E): HA 4.110 4.110 4.086 0.024 RESID 61 (E): CA 56.800 56.800 57.871 -1.071 RESID 61 (E): CB 30.940 30.940 30.026 0.914 RESID 61 (E): H 8.290 8.290 8.439 -0.149 RESID 62 (G): N 110.940 110.940 110.515 0.425 RESID 62 (G): CA 46.200 46.200 45.014 1.186 RESID 62 (G): H 8.870 8.870 8.683 0.187 RESID 66 (G): C 176.930 176.930 173.051 3.879 RESID 66 (G): CA 45.080 45.080 46.135 -1.055 RESID 67 (Y): N 115.490 115.490 115.869 -0.379 RESID 67 (Y): HA 5.580 5.580 5.554 0.026 RESID 67 (Y): C 175.470 175.470 173.716 1.754 RESID 67 (Y): CA 55.920 55.920 55.963 -0.043 RESID 67 (Y): CB 41.720 41.720 40.929 0.791 RESID 67 (Y): H 8.110 8.110 7.875 0.235 RESID 68 (V): N 111.980 111.980 115.482 -3.502 RESID 68 (V): HA 5.020 5.020 4.591 0.429 RESID 68 (V): C 175.480 175.480 174.400 1.080 RESID 68 (V): CA 59.500 59.500 60.110 -0.610 RESID 68 (V): CB 36.460 36.460 36.127 0.333 RESID 68 (V): H 8.840 8.840 8.557 0.283 RESID 69 (K): N 118.430 118.430 122.199 -3.769 RESID 69 (K): HA 5.700 5.700 5.028 0.672 RESID 69 (K): C 175.740 175.740 175.536 0.204 RESID 69 (K): CA 55.370 55.370 54.808 0.562 RESID 69 (K): CB 36.580 36.580 35.263 1.317 RESID 69 (K): H 8.590 8.590 8.672 -0.082 RESID 70 (H): N 122.590 122.590 121.602 0.988 RESID 70 (H): HA 6.190 6.190 5.267 0.923 RESID 70 (H): C 174.590 174.590 173.748 0.842 RESID 70 (H): CA 51.840 51.840 55.987 -4.147 RESID 70 (H): CB 36.010 36.010 33.318 2.692 RESID 70 (H): H 9.160 9.160 8.697 0.463 RESID 71 (K): N 122.760 122.760 122.724 0.036 RESID 71 (K): HA 5.490 5.490 5.533 -0.043 RESID 71 (K): C 175.500 175.500 174.704 0.796 RESID 71 (K): CA 54.040 54.040 54.124 -0.084 RESID 71 (K): CB 35.870 35.870 36.603 -0.733 RESID 71 (K): H 9.460 9.460 9.420 0.040 RESID 72 (I): N 127.870 127.870 126.437 1.433 RESID 72 (I): HA 3.880 3.880 4.254 -0.374 RESID 72 (I): C 175.430 175.430 175.765 -0.335 RESID 72 (I): CA 62.400 62.400 60.666 1.734 RESID 72 (I): CB 38.040 38.040 39.243 -1.203 RESID 72 (I): H 9.320 9.320 8.749 0.571 RESID 73 (H): N 127.690 127.690 125.989 1.701 RESID 73 (H): HA 5.120 5.120 4.625 0.495 RESID 73 (H): C 176.240 176.240 174.883 1.357 RESID 73 (H): CA 56.970 56.970 57.862 -0.892 RESID 73 (H): CB 31.940 31.940 31.531 0.409 RESID 73 (H): H 9.080 9.080 8.262 0.818 RESID 74 (S): N 110.900 110.900 110.830 0.070 RESID 74 (S): HA 4.760 4.760 4.723 0.037 RESID 74 (S): C 172.620 172.620 172.154 0.466 RESID 74 (S): CA 57.880 57.880 57.943 -0.063 RESID 74 (S): CB 66.790 66.790 66.121 0.669 RESID 74 (S): H 8.180 8.180 7.561 0.619 RESID 75 (I): N 123.780 123.780 117.797 5.983 RESID 75 (I): HA 4.680 4.680 4.860 -0.180 RESID 75 (I): C 174.010 174.010 174.412 -0.402 RESID 75 (I): CA 62.140 62.140 59.615 2.525 RESID 75 (I): CB 41.310 41.310 42.155 -0.845 RESID 75 (I): H 8.730 8.730 8.196 0.534 RESID 76 (D): N 127.280 127.280 125.642 1.638 RESID 76 (D): HA 5.080 5.080 5.005 0.075 RESID 76 (D): C 176.680 176.680 175.738 0.942 RESID 76 (D): CA 52.130 52.130 53.264 -1.134 RESID 76 (D): CB 41.550 41.550 42.110 -0.560 RESID 76 (D): H 9.110 9.110 9.171 -0.061 RESID 77 (K): N 122.400 122.400 123.501 -1.101 RESID 77 (K): HA 3.980 3.980 3.475 0.505 RESID 77 (K): C 175.980 175.980 176.709 -0.729 RESID 77 (K): CA 57.420 57.420 58.439 -1.019 RESID 77 (K): CB 32.780 32.780 32.541 0.239 RESID 77 (K): H 8.890 8.890 8.686 0.204 RESID 78 (V): N 119.300 119.300 116.366 2.934 RESID 78 (V): HA 3.660 3.660 3.650 0.010 RESID 78 (V): C 176.290 176.290 176.319 -0.029 RESID 78 (V): CA 64.420 64.420 64.239 0.181 RESID 78 (V): CB 32.100 32.100 31.558 0.542 RESID 78 (V): H 8.110 8.110 7.826 0.284 RESID 79 (N): N 114.400 114.400 115.298 -0.898 RESID 79 (N): HA 4.480 4.480 4.597 -0.117 RESID 79 (N): C 173.670 173.670 174.741 -1.071 RESID 79 (N): CA 52.540 52.540 53.391 -0.851 RESID 79 (N): CB 39.090 39.090 38.242 0.848 RESID 79 (N): H 7.700 7.700 8.031 -0.331 RESID 80 (H): N 115.530 115.530 112.034 3.496 RESID 80 (H): C 173.450 173.450 173.734 -0.284 RESID 80 (H): CA 56.530 56.530 56.963 -0.433 RESID 80 (H): CB 27.200 27.200 26.690 0.510 RESID 80 (H): H 6.980 6.980 7.004 -0.024 RESID 81 (T): N 109.600 109.600 114.363 -4.763 RESID 81 (T): HA 5.730 5.730 5.206 0.524 RESID 81 (T): C 172.980 172.980 172.884 0.096 RESID 81 (T): CA 60.190 60.190 61.854 -1.664 RESID 81 (T): CB 71.740 71.740 71.335 0.405 RESID 81 (T): H 7.990 7.990 7.790 0.200 RESID 82 (Y): N 125.000 125.000 128.195 -3.195 RESID 82 (Y): HA 5.700 5.700 4.952 0.748 RESID 82 (Y): C 173.600 173.600 173.195 0.405 RESID 82 (Y): CA 55.330 55.330 56.880 -1.550 RESID 82 (Y): CB 42.810 42.810 42.233 0.577 RESID 82 (Y): H 9.300 9.300 9.880 -0.580 RESID 83 (S): N 121.820 121.820 123.109 -1.289 RESID 83 (S): HA 5.670 5.670 5.225 0.445 RESID 83 (S): C 173.490 173.490 172.835 0.655 RESID 83 (S): CA 56.420 56.420 57.190 -0.770 RESID 83 (S): CB 65.520 65.520 65.559 -0.039 RESID 83 (S): H 9.090 9.090 8.051 1.039 RESID 84 (Y): N 122.970 122.970 121.954 1.016 RESID 84 (Y): HA 5.230 5.230 5.250 -0.020 RESID 84 (Y): C 172.530 172.530 173.100 -0.570 RESID 84 (Y): CA 56.420 56.420 56.208 0.212 RESID 84 (Y): CB 40.950 40.950 41.688 -0.738 RESID 84 (Y): H 8.790 8.790 9.162 -0.372 RESID 85 (S): N 114.200 114.200 113.176 1.024 RESID 85 (S): HA 5.700 5.700 5.219 0.481 RESID 85 (S): C 173.180 173.180 172.616 0.564 RESID 85 (S): CA 57.510 57.510 57.326 0.184 RESID 85 (S): CB 65.940 65.940 67.071 -1.131 RESID 85 (S): H 9.350 9.350 9.493 -0.143 RESID 86 (L): N 128.880 128.880 124.851 4.029 RESID 86 (L): HA 5.230 5.230 4.799 0.431 RESID 86 (L): C 176.230 176.230 176.849 -0.619 RESID 86 (L): CA 55.590 55.590 53.940 1.651 RESID 86 (L): CB 44.150 44.150 43.388 0.762 RESID 86 (L): H 9.900 9.900 8.674 1.226 RESID 87 (I): N 115.900 115.900 127.988 -12.088 RESID 87 (I): HA 4.930 4.930 3.909 1.021 RESID 87 (I): C 176.080 176.080 176.704 -0.624 RESID 87 (I): CA 61.270 61.270 62.706 -1.436 RESID 87 (I): CB 39.830 39.830 37.649 2.181 RESID 87 (I): H 8.180 8.180 8.687 -0.507 RESID 88 (E): N 121.920 121.920 117.201 4.719 RESID 88 (E): HA 4.510 4.510 4.445 0.065 RESID 88 (E): C 174.020 174.020 174.780 -0.760 RESID 88 (E): CA 57.040 57.040 55.229 1.811 RESID 88 (E): CB 34.970 34.970 32.759 2.211 RESID 88 (E): H 7.650 7.650 7.426 0.224 RESID 89 (G): N 111.650 111.650 106.867 4.783 RESID 89 (G): C 173.800 173.800 174.287 -0.487 RESID 89 (G): CA 44.950 44.950 45.018 -0.068 RESID 89 (G): H 8.830 8.830 8.190 0.640 RESID 90 (D): N 119.650 119.650 126.440 -6.790 RESID 90 (D): HA 4.360 4.360 4.199 0.161 RESID 90 (D): C 176.570 176.570 177.051 -0.481 RESID 90 (D): CA 57.040 57.040 56.894 0.146 RESID 90 (D): CB 41.280 41.280 40.349 0.931 RESID 90 (D): H 8.430 8.430 8.097 0.333 RESID 91 (A): N 118.530 118.530 119.020 -0.490 RESID 91 (A): HA 4.240 4.240 4.114 0.126 RESID 91 (A): C 177.740 177.740 178.183 -0.443 RESID 91 (A): CA 53.210 53.210 53.784 -0.574 RESID 91 (A): CB 19.310 19.310 17.945 1.365 RESID 91 (A): H 7.810 7.810 7.968 -0.158 RESID 92 (L): N 117.330 117.330 117.961 -0.631 RESID 92 (L): HA 4.460 4.460 4.241 0.219 RESID 92 (L): C 176.210 176.210 177.125 -0.915 RESID 92 (L): CA 54.020 54.020 55.960 -1.940 RESID 92 (L): CB 40.210 40.210 42.582 -2.372 RESID 92 (L): H 7.600 7.600 7.980 -0.380 RESID 93 (S): N 115.780 115.780 112.628 3.152 RESID 93 (S): HA 4.620 4.620 4.048 0.572 RESID 93 (S): C 173.970 173.970 175.455 -1.485 RESID 93 (S): CA 57.730 57.730 59.606 -1.876 RESID 93 (S): CB 64.920 64.920 63.173 1.747 RESID 93 (S): H 7.910 7.910 7.691 0.219 RESID 94 (E): N 119.400 119.400 119.644 -0.244 RESID 94 (E): HA 4.160 4.160 4.093 0.067 RESID 94 (E): C 176.570 176.570 176.928 -0.358 RESID 94 (E): CA 58.700 58.700 58.051 0.649 RESID 94 (E): CB 29.210 29.210 29.561 -0.352 RESID 94 (E): H 8.850 8.850 8.781 0.069 RESID 95 (N): N 113.460 113.460 115.704 -2.244 RESID 95 (N): HA 4.800 4.800 4.669 0.131 RESID 95 (N): C 174.070 174.070 174.452 -0.382 RESID 95 (N): CA 54.120 54.120 53.970 0.150 RESID 95 (N): CB 39.350 39.350 39.157 0.193 RESID 95 (N): H 8.290 8.290 7.801 0.489 RESID 96 (I): N 120.610 120.610 120.548 0.062 RESID 96 (I): HA 4.190 4.190 4.250 -0.060 RESID 96 (I): CA 60.930 60.930 60.933 -0.003 RESID 96 (I): CB 38.870 38.870 39.856 -0.987 RESID 96 (I): H 7.770 7.770 7.603 0.167 RESID 97 (E): N 126.670 126.670 124.712 1.958 RESID 97 (E): HA 4.790 4.790 4.568 0.222 RESID 97 (E): CA 56.200 56.200 55.073 1.127 RESID 97 (E): CB 32.950 32.950 31.312 1.638 RESID 97 (E): H 8.460 8.460 8.992 -0.532 RESID 98 (K): HA 4.710 4.710 4.458 0.252 RESID 98 (K): C 173.650 173.650 176.321 -2.671 RESID 98 (K): CA 55.970 55.970 57.155 -1.185 RESID 98 (K): CB 34.800 34.800 33.201 1.599 RESID 99 (I): N 120.290 120.290 119.476 0.814 RESID 99 (I): HA 4.790 4.790 4.466 0.324 RESID 99 (I): C 174.690 174.690 174.389 0.301 RESID 99 (I): CA 60.300 60.300 59.844 0.456 RESID 99 (I): CB 41.550 41.550 40.876 0.674 RESID 99 (I): H 7.720 7.720 8.263 -0.543 RESID 100 (D): N 126.970 126.970 126.092 0.878 RESID 100 (D): HA 5.100 5.100 4.776 0.324 RESID 100 (D): C 174.490 174.490 174.135 0.355 RESID 100 (D): CA 52.630 52.630 52.581 0.049 RESID 100 (D): CB 42.850 42.850 42.156 0.694 RESID 100 (D): H 9.220 9.220 8.435 0.785 RESID 101 (Y): N 120.640 120.640 124.155 -3.515 RESID 101 (Y): HA 5.280 5.280 4.925 0.355 RESID 101 (Y): C 175.740 175.740 175.193 0.547 RESID 101 (Y): CA 56.980 56.980 56.404 0.576 RESID 101 (Y): CB 41.640 41.640 41.290 0.350 RESID 101 (Y): H 9.140 9.140 9.045 0.095 RESID 102 (E): N 122.040 122.040 122.111 -0.071 RESID 102 (E): HA 5.130 5.130 4.913 0.217 RESID 102 (E): C 175.360 175.360 175.756 -0.396 RESID 102 (E): CA 55.870 55.870 55.382 0.488 RESID 102 (E): CB 33.070 33.070 34.213 -1.143 RESID 102 (E): H 8.670 8.670 9.265 -0.595 RESID 103 (T): N 125.840 125.840 120.598 5.242 RESID 103 (T): HA 5.580 5.580 5.191 0.389 RESID 103 (T): C 172.780 172.780 173.030 -0.250 RESID 103 (T): CA 62.150 62.150 62.037 0.113 RESID 103 (T): CB 71.750 71.750 72.064 -0.314 RESID 103 (T): H 9.550 9.550 9.461 0.089 RESID 104 (K): N 126.990 126.990 127.192 -0.202 RESID 104 (K): HA 5.240 5.240 4.930 0.310 RESID 104 (K): C 174.300 174.300 174.114 0.186 RESID 104 (K): CA 55.330 55.330 55.209 0.122 RESID 104 (K): CB 35.940 35.940 36.325 -0.385 RESID 104 (K): H 9.430 9.430 8.993 0.437 RESID 105 (L): N 124.700 124.700 127.461 -2.761 RESID 105 (L): HA 5.210 5.210 4.623 0.587 RESID 105 (L): C 175.780 175.780 175.582 0.198 RESID 105 (L): CA 54.620 54.620 54.313 0.307 RESID 105 (L): CB 41.950 41.950 43.605 -1.655 RESID 105 (L): H 8.410 8.410 9.122 -0.712 RESID 106 (V): N 123.290 123.290 124.602 -1.312 RESID 106 (V): HA 4.430 4.430 4.352 0.078 RESID 106 (V): C 175.560 175.560 174.220 1.340 RESID 106 (V): CA 60.470 60.470 60.491 -0.021 RESID 106 (V): CB 35.020 35.020 35.715 -0.695 RESID 106 (V): H 9.180 9.180 9.175 0.005 RESID 107 (S): N 121.800 121.800 119.909 1.891 RESID 107 (S): HA 4.660 4.660 4.655 0.005 RESID 107 (S): C 173.600 173.600 173.501 0.099 RESID 107 (S): CA 59.860 59.860 56.547 3.313 RESID 107 (S): CB 63.250 63.250 64.538 -1.288 RESID 107 (S): H 8.910 8.910 8.307 0.603 RESID 108 (A): N 129.210 129.210 126.691 2.519 RESID 108 (A): HA 4.630 4.630 4.902 -0.272 RESID 108 (A): CA 49.620 49.620 48.867 0.753 RESID 108 (A): CB 18.800 18.800 18.878 -0.078 RESID 108 (A): H 8.310 8.310 8.293 0.017 RESID 109 (P): HA 4.420 4.420 4.288 0.132 RESID 109 (P): CA 63.700 63.700 65.107 -1.407 RESID 109 (P): CB 32.200 32.200 31.618 0.582 RESID 110 (H): HA 4.770 4.770 4.479 0.291 RESID 110 (H): C 175.760 175.760 175.937 -0.177 RESID 110 (H): CA 55.390 55.390 56.415 -1.025 RESID 110 (H): CB 29.410 29.410 30.289 -0.879 RESID 111 (G): N 108.720 108.720 106.651 2.069 RESID 111 (G): C 174.390 174.390 173.986 0.404 RESID 111 (G): CA 45.130 45.130 45.131 -0.001 RESID 111 (G): H 7.730 7.730 7.871 -0.141 RESID 112 (G): N 107.670 107.670 108.462 -0.792 RESID 112 (G): C 174.150 174.150 173.067 1.083 RESID 112 (G): CA 44.420 44.420 44.355 0.065 RESID 112 (G): H 7.600 7.600 7.966 -0.366 RESID 113 (T): N 119.830 119.830 116.485 3.345 RESID 113 (T): HA 5.060 5.060 4.806 0.254 RESID 113 (T): C 173.250 173.250 173.574 -0.324 RESID 113 (T): CA 62.990 62.990 61.935 1.055 RESID 113 (T): CB 72.270 72.270 70.906 1.364 RESID 113 (T): H 9.070 9.070 8.013 1.057 RESID 114 (I): N 127.600 127.600 127.645 -0.045 RESID 114 (I): HA 4.510 4.510 4.510 -0.000 RESID 114 (I): C 174.370 174.370 174.594 -0.224 RESID 114 (I): CA 61.160 61.160 60.963 0.197 RESID 114 (I): CB 39.970 39.970 39.257 0.713 RESID 114 (I): H 9.490 9.490 9.043 0.447 RESID 115 (I): N 129.200 129.200 126.595 2.605 RESID 115 (I): HA 4.500 4.500 4.921 -0.421 RESID 115 (I): C 175.000 175.000 174.909 0.091 RESID 115 (I): CA 61.400 61.400 59.829 1.571 RESID 115 (I): CB 38.000 38.000 40.839 -2.839 RESID 115 (I): H 9.220 9.220 9.002 0.218 RESID 116 (K): N 127.550 127.550 128.400 -0.850 RESID 116 (K): HA 5.170 5.170 5.201 -0.031 RESID 116 (K): C 176.300 176.300 175.713 0.587 RESID 116 (K): CA 55.370 55.370 55.155 0.215 RESID 116 (K): CB 34.580 34.580 34.667 -0.087 RESID 116 (K): H 9.130 9.130 8.565 0.565 RESID 117 (T): N 120.940 120.940 122.194 -1.254 RESID 117 (T): HA 5.730 5.730 5.473 0.257 RESID 117 (T): C 174.620 174.620 173.830 0.790 RESID 117 (T): CA 60.990 60.990 60.961 0.029 RESID 117 (T): CB 71.750 71.750 71.200 0.550 RESID 117 (T): H 9.020 9.020 9.204 -0.184 RESID 118 (T): N 125.750 125.750 124.095 1.655 RESID 118 (T): HA 5.170 5.170 5.482 -0.312 RESID 118 (T): C 173.760 173.760 173.658 0.102 RESID 118 (T): CA 61.800 61.800 61.289 0.511 RESID 118 (T): CB 70.720 70.720 70.903 -0.183 RESID 118 (T): H 9.500 9.500 8.705 0.795 RESID 119 (S): N 122.250 122.250 121.447 0.803 RESID 119 (S): HA 5.270 5.270 5.123 0.147 RESID 119 (S): C 172.960 172.960 172.435 0.525 RESID 119 (S): CA 55.860 55.860 57.221 -1.361 RESID 119 (S): CB 66.720 66.720 66.070 0.650 RESID 119 (S): H 9.410 9.410 9.060 0.350 RESID 120 (K): N 124.120 124.120 124.285 -0.165 RESID 120 (K): HA 5.240 5.240 4.627 0.613 RESID 120 (K): C 174.780 174.780 173.832 0.948 RESID 120 (K): CA 54.830 54.830 55.115 -0.285 RESID 120 (K): CB 36.160 36.160 36.351 -0.191 RESID 120 (K): H 9.150 9.150 8.175 0.975 RESID 121 (Y): N 126.500 126.500 123.748 2.752 RESID 121 (Y): CA 58.000 58.000 57.017 0.983 RESID 121 (Y): CB 40.200 40.200 40.415 -0.215 RESID 121 (Y): H 9.800 9.800 8.855 0.945 RESID 122 (H): C 174.670 174.670 174.875 -0.205 RESID 123 (T): N 125.750 125.750 112.927 12.823 RESID 123 (T): HA 5.400 5.400 4.662 0.738 RESID 123 (T): C 174.460 174.460 174.323 0.137 RESID 123 (T): CA 60.230 60.230 59.408 0.822 RESID 123 (T): CB 71.260 71.260 71.668 -0.408 RESID 123 (T): H 8.920 8.920 8.366 0.554 RESID 124 (K): N 121.170 121.170 122.215 -1.045 RESID 124 (K): HA 4.760 4.760 4.198 0.562 RESID 124 (K): C 176.450 176.450 176.600 -0.150 RESID 124 (K): CA 55.510 55.510 58.300 -2.790 RESID 124 (K): CB 33.900 33.900 32.692 1.208 RESID 124 (K): H 8.590 8.590 8.417 0.173 RESID 125 (G): N 110.070 110.070 105.689 4.381 RESID 125 (G): C 173.620 173.620 172.914 0.706 RESID 125 (G): CA 45.270 45.270 45.410 -0.140 RESID 125 (G): H 8.390 8.390 8.058 0.332 RESID 126 (D): N 120.070 120.070 120.761 -0.691 RESID 126 (D): HA 4.670 4.670 4.656 0.014 RESID 126 (D): C 175.580 175.580 175.883 -0.303 RESID 126 (D): CA 54.290 54.290 53.240 1.050 RESID 126 (D): CB 40.360 40.360 39.959 0.401 RESID 126 (D): H 8.440 8.440 8.424 0.016 RESID 127 (V): N 119.620 119.620 121.015 -1.395 RESID 127 (V): HA 4.240 4.240 3.925 0.315 RESID 127 (V): C 174.610 174.610 176.253 -1.643 RESID 127 (V): CA 61.230 61.230 62.966 -1.736 RESID 127 (V): CB 34.250 34.250 32.249 2.001 RESID 127 (V): H 7.620 7.620 7.791 -0.171 RESID 128 (E): N 125.030 125.030 125.251 -0.221 RESID 128 (E): HA 4.130 4.130 4.570 -0.440 RESID 128 (E): C 175.680 175.680 175.693 -0.013 RESID 128 (E): CA 55.540 55.540 55.358 0.182 RESID 128 (E): CB 30.790 30.790 31.814 -1.024 RESID 128 (E): H 8.330 8.330 8.368 -0.038 RESID 129 (I): N 124.070 124.070 121.219 2.851 RESID 129 (I): HA 3.960 3.960 4.366 -0.406 RESID 129 (I): C 175.960 175.960 174.788 1.172 RESID 129 (I): CA 59.350 59.350 59.587 -0.237 RESID 129 (I): CB 36.680 36.680 40.374 -3.694 RESID 129 (I): H 7.380 7.380 8.291 -0.911 RESID 130 (K): N 127.800 127.800 122.884 4.916 RESID 130 (K): HA 4.280 4.280 4.557 -0.277 RESID 130 (K): C 177.660 177.660 176.677 0.983 RESID 130 (K): CA 55.850 55.850 55.422 0.428 RESID 130 (K): CB 32.810 32.810 33.327 -0.517 RESID 130 (K): H 8.790 8.790 8.437 0.353 RESID 131 (E): N 125.060 125.060 126.115 -1.055 RESID 131 (E): HA 3.810 3.810 3.874 -0.064 RESID 131 (E): C 178.630 178.630 178.252 0.378 RESID 131 (E): CA 59.510 59.510 60.083 -0.573 RESID 131 (E): CB 29.300 29.300 29.751 -0.451 RESID 131 (E): H 8.880 8.880 9.200 -0.320 RESID 132 (E): N 117.220 117.220 117.197 0.023 RESID 132 (E): HA 3.980 3.980 3.998 -0.018 RESID 132 (E): C 178.630 178.630 178.858 -0.228 RESID 132 (E): CA 59.610 59.610 59.234 0.376 RESID 132 (E): CB 28.980 28.980 29.157 -0.177 RESID 132 (E): H 9.200 9.200 8.919 0.281 RESID 133 (H): N 119.810 119.810 119.602 0.208 RESID 133 (H): HA 4.470 4.470 4.340 0.130 RESID 133 (H): C 178.430 178.430 177.448 0.982 RESID 133 (H): CA 59.130 59.130 59.204 -0.074 RESID 133 (H): CB 31.320 31.320 29.735 1.585 RESID 133 (H): H 7.500 7.500 7.665 -0.165 RESID 134 (V): N 120.370 120.370 119.440 0.930 RESID 134 (V): HA 3.650 3.650 3.346 0.303 RESID 134 (V): C 179.170 179.170 177.545 1.625 RESID 134 (V): CA 65.180 65.180 66.523 -1.343 RESID 134 (V): CB 31.710 31.710 31.187 0.523 RESID 134 (V): H 7.290 7.290 7.864 -0.574 RESID 135 (K): N 121.310 121.310 120.247 1.063 RESID 135 (K): HA 3.960 3.960 3.849 0.111 RESID 135 (K): C 178.310 178.310 178.438 -0.128 RESID 135 (K): CA 59.330 59.330 59.745 -0.415 RESID 135 (K): CB 32.180 32.180 32.310 -0.130 RESID 135 (K): H 8.310 8.310 8.333 -0.023 RESID 136 (A): N 121.150 121.150 120.215 0.935 RESID 136 (A): HA 4.230 4.230 4.028 0.202 RESID 136 (A): C 180.930 180.930 179.472 1.458 RESID 136 (A): CA 55.020 55.020 54.916 0.103 RESID 136 (A): CB 17.750 17.750 18.119 -0.369 RESID 136 (A): H 7.950 7.950 7.598 0.352 RESID 137 (G): N 105.640 105.640 106.430 -0.790 RESID 137 (G): C 177.000 177.000 176.013 0.987 RESID 137 (G): CA 47.160 47.160 46.855 0.305 RESID 137 (G): H 7.930 7.930 7.596 0.334 RESID 138 (K): N 124.210 124.210 122.527 1.683 RESID 138 (K): HA 4.230 4.230 4.053 0.177 RESID 138 (K): C 178.860 178.860 178.812 0.048 RESID 138 (K): CA 59.790 59.790 59.892 -0.102 RESID 138 (K): CB 32.670 32.670 32.478 0.192 RESID 138 (K): H 7.960 7.960 7.623 0.337 RESID 139 (E): N 119.720 119.720 118.884 0.836 RESID 139 (E): HA 4.140 4.140 4.010 0.130 RESID 139 (E): C 179.710 179.710 178.847 0.863 RESID 139 (E): CA 59.180 59.180 59.554 -0.374 RESID 139 (E): CB 29.300 29.300 29.428 -0.128 RESID 139 (E): H 8.370 8.370 7.951 0.419 RESID 140 (K): N 120.270 120.270 120.343 -0.073 RESID 140 (K): HA 4.110 4.110 3.967 0.143 RESID 140 (K): C 179.210 179.210 178.827 0.383 RESID 140 (K): CA 59.610 59.610 59.871 -0.261 RESID 140 (K): CB 32.380 32.380 32.432 -0.052 RESID 140 (K): H 8.140 8.140 7.996 0.144 RESID 141 (A): N 121.910 121.910 121.106 0.804 RESID 141 (A): HA 4.040 4.040 4.141 -0.101 RESID 141 (A): C 179.530 179.530 179.653 -0.123 RESID 141 (A): CA 55.020 55.020 55.024 -0.004 RESID 141 (A): CB 18.380 18.380 18.363 0.017 RESID 141 (A): H 7.730 7.730 7.858 -0.128 RESID 142 (A): N 120.440 120.440 121.488 -1.048 RESID 142 (A): HA 3.880 3.880 4.082 -0.202 RESID 142 (A): C 180.080 180.080 179.043 1.037 RESID 142 (A): CA 54.900 54.900 55.259 -0.359 RESID 142 (A): CB 18.230 18.230 18.326 -0.096 RESID 142 (A): H 8.280 8.280 8.378 -0.098 RESID 143 (H): N 118.280 118.280 118.751 -0.471 RESID 143 (H): HA 4.350 4.350 4.305 0.045 RESID 143 (H): C 177.350 177.350 177.589 -0.239 RESID 143 (H): CA 59.430 59.430 59.698 -0.268 RESID 143 (H): CB 30.750 30.750 29.883 0.867 RESID 143 (H): H 8.030 8.030 8.434 -0.404 RESID 144 (L): N 118.820 118.820 119.840 -1.020 RESID 144 (L): HA 3.910 3.910 3.728 0.182 RESID 144 (L): C 179.040 179.040 178.784 0.256 RESID 144 (L): CA 58.080 58.080 57.946 0.135 RESID 144 (L): CB 40.960 40.960 41.448 -0.488 RESID 144 (L): H 7.700 7.700 7.715 -0.015 RESID 145 (F): N 116.920 116.920 117.854 -0.934 RESID 145 (F): HA 4.000 4.000 3.959 0.040 RESID 145 (F): C 177.900 177.900 177.871 0.029 RESID 145 (F): CA 62.150 62.150 62.372 -0.222 RESID 145 (F): CB 37.750 37.750 37.917 -0.167 RESID 145 (F): H 8.100 8.100 7.938 0.162 RESID 146 (K): N 119.710 119.710 120.206 -0.496 RESID 146 (K): HA 4.130 4.130 3.922 0.208 RESID 146 (K): C 177.750 177.750 178.641 -0.891 RESID 146 (K): CA 58.900 58.900 59.998 -1.099 RESID 146 (K): CB 32.280 32.280 32.273 0.007 RESID 146 (K): H 8.040 8.040 7.559 0.481 RESID 147 (L): N 118.970 118.970 119.865 -0.895 RESID 147 (L): HA 4.000 4.000 3.957 0.043 RESID 147 (L): C 180.460 180.460 179.081 1.379 RESID 147 (L): CA 57.470 57.470 57.739 -0.269 RESID 147 (L): CB 42.400 42.400 41.775 0.625 RESID 147 (L): H 7.960 7.960 7.492 0.468 RESID 148 (I): N 121.410 121.410 120.005 1.405 RESID 148 (I): HA 3.540 3.540 3.517 0.023 RESID 148 (I): C 177.030 177.030 178.139 -1.109 RESID 148 (I): CA 65.400 65.400 65.897 -0.497 RESID 148 (I): CB 37.690 37.690 37.459 0.231 RESID 148 (I): H 8.200 8.200 8.446 -0.246 RESID 149 (E): N 120.450 120.450 119.283 1.167 RESID 149 (E): HA 3.680 3.680 4.045 -0.365 RESID 149 (E): C 178.540 178.540 179.545 -1.005 RESID 149 (E): CA 60.320 60.320 59.742 0.577 RESID 149 (E): CB 28.830 28.830 29.348 -0.518 RESID 149 (E): H 8.680 8.680 8.045 0.635 RESID 150 (G): N 104.450 104.450 107.810 -3.360 RESID 150 (G): C 175.670 175.670 175.770 -0.100 RESID 150 (G): CA 47.250 47.250 46.872 0.378 RESID 150 (G): H 8.180 8.180 7.972 0.208 RESID 151 (Y): N 122.120 122.120 124.471 -2.351 RESID 151 (Y): HA 4.380 4.380 4.147 0.233 RESID 151 (Y): C 179.360 179.360 177.729 1.631 RESID 151 (Y): CA 62.320 62.320 62.008 0.312 RESID 151 (Y): CB 36.390 36.390 38.615 -2.225 RESID 151 (Y): H 7.910 7.910 8.508 -0.598 RESID 152 (L): N 120.020 120.020 117.831 2.189 RESID 152 (L): HA 4.030 4.030 3.923 0.107 RESID 152 (L): C 180.320 180.320 178.594 1.726 RESID 152 (L): CA 57.760 57.760 57.581 0.179 RESID 152 (L): CB 41.000 41.000 41.838 -0.838 RESID 152 (L): H 8.630 8.630 7.987 0.643 RESID 153 (K): N 119.730 119.730 118.757 0.973 RESID 153 (K): HA 3.970 3.970 4.033 -0.063 RESID 153 (K): C 178.150 178.150 178.631 -0.481 RESID 153 (K): CA 59.400 59.400 59.017 0.383 RESID 153 (K): CB 32.350 32.350 32.548 -0.199 RESID 153 (K): H 8.260 8.260 7.869 0.391 RESID 154 (D): N 117.020 117.020 117.026 -0.006 RESID 154 (D): HA 4.000 4.000 4.451 -0.451 RESID 154 (D): C 175.660 175.660 176.360 -0.700 RESID 154 (D): CA 55.030 55.030 55.674 -0.644 RESID 154 (D): H 7.560 7.560 8.103 -0.543 RESID 155 (H): N 117.160 117.160 119.189 -2.029 RESID 155 (H): HA 4.900 4.900 4.213 0.687 RESID 155 (H): CA 54.150 54.150 54.977 -0.827 RESID 155 (H): CB 27.990 27.990 29.600 -1.610 RESID 155 (H): H 7.430 7.430 7.599 -0.169 N HA C CA CB H RESID 4 (Y): -3.989 -0.132 -0.875 0.474 0.045 0.280 RESID 5 (T): 1.901 0.478 -0.270 -0.283 0.521 -0.252 RESID 6 (Y): -2.172 0.485 1.150 0.218 -0.434 0.626 RESID 7 (E): -5.442 0.471 1.110 0.723 0.756 0.746 RESID 8 (N): -4.301 0.084 ----- 0.278 1.374 -0.402 RESID 9 (E): -4.609 0.709 -0.476 -0.680 3.021 -0.459 RESID 10 (F): -5.109 0.149 0.288 -1.270 -1.540 -0.489 RESID 11 (T): -5.343 0.365 -0.330 0.261 0.880 0.814 RESID 12 (S): -4.976 ----- 0.553 -0.529 -0.486 0.089 RESID 13 (D): 4.582 0.092 -2.020 0.224 -0.468 0.375 RESID 14 (I): 7.667 0.390 ----- -3.983 -0.150 0.262 RESID 15 (P): ----- -0.166 -0.782 0.520 0.975 ----- RESID 16 (A): 0.486 -0.025 ----- 0.021 0.147 0.115 RESID 17 (P): ----- -0.545 0.409 0.353 -0.508 ----- RESID 18 (K): -2.145 -0.070 ----- -0.231 0.450 -1.346 RESID 19 (L): -1.590 -0.407 0.267 0.764 0.261 -0.359 RESID 20 (F): -2.243 -0.268 0.594 0.543 0.188 0.580 RESID 21 (K): 0.638 -0.151 -2.161 0.218 0.708 -0.408 RESID 22 (A): -1.790 0.503 -3.208 1.273 1.407 -0.212 RESID 23 (F): -6.561 -0.038 -0.203 -0.881 0.798 0.264 RESID 24 (V): -5.094 0.170 1.226 1.104 -0.651 0.017 RESID 25 (L): -2.942 -0.098 ----- 0.238 -0.712 -0.406 RESID 26 (D): 2.524 0.632 0.990 -0.693 2.699 0.045 RESID 27 (A): 0.062 -0.091 0.208 1.435 1.056 -0.834 RESID 28 (D): -2.323 -0.216 -0.758 -0.534 -1.031 0.385 RESID 29 (N): -2.269 0.186 -0.274 -1.227 1.147 -0.488 RESID 30 (L): -1.366 0.053 ----- 1.257 1.510 0.066 RESID 31 (I): -3.665 0.040 ----- -0.781 -1.251 0.564 RESID 32 (P): ----- 0.275 0.297 0.800 0.367 ----- RESID 33 (K): -4.783 0.036 -0.347 -0.231 0.663 -0.270 RESID 34 (I): -5.796 0.354 -0.527 -1.979 0.758 0.021 RESID 35 (A): 4.274 0.154 ----- 0.332 0.197 1.339 RESID 36 (P): ----- 0.419 0.279 -0.343 -0.580 ----- RESID 37 (Q): -0.596 0.125 1.051 -0.529 -0.519 0.066 RESID 38 (A): 4.066 -0.039 1.100 0.397 -0.070 0.752 RESID 39 (V): 2.568 0.022 -2.753 1.124 -1.055 0.546 RESID 40 (K): 0.142 0.308 0.782 -1.190 0.590 -0.118 RESID 41 (C): -3.654 0.162 -1.638 -1.758 0.105 -0.013 RESID 42 (A): -3.796 0.458 -0.071 -0.103 2.511 0.262 RESID 43 (E): -3.836 -0.018 ----- -0.022 0.471 0.316 RESID 44 (I): ----- -0.440 0.076 1.387 -0.740 ----- RESID 45 (L): -0.755 0.240 0.664 -0.821 -0.457 0.377 RESID 46 (E): 3.220 0.159 -0.629 0.253 0.720 0.210 RESID 47 (G): 0.371 ----- -0.141 -1.007 ----- -0.136 RESID 48 (D): -5.502 0.447 1.244 -1.915 2.251 -0.479 RESID 49 (G): 7.867 ----- 0.948 0.025 ----- 0.213 RESID 50 (G): -0.276 ----- ----- 0.866 ----- 0.116 RESID 51 (P): ----- -0.339 -0.873 1.621 0.185 ----- RESID 52 (G): 0.891 ----- -0.164 -0.708 ----- 0.311 RESID 53 (T): 2.218 0.099 -0.601 0.286 0.120 0.493 RESID 54 (I): -2.015 0.850 0.451 -0.815 0.286 -0.244 RESID 55 (K): 0.526 0.133 -1.372 -0.580 0.794 0.164 RESID 56 (K): -0.002 0.542 0.969 -0.960 -0.016 0.274 RESID 57 (I): 4.641 0.203 0.122 0.519 -1.889 0.435 RESID 58 (T): -0.213 0.474 0.833 -0.482 0.670 0.507 RESID 59 (F): -2.151 0.072 -2.492 -1.176 0.943 -0.768 RESID 60 (G): -7.390 ----- -0.400 -0.206 ----- -0.551 RESID 61 (E): -1.540 0.024 ----- -1.071 0.914 -0.149 RESID 62 (G): 0.425 ----- ----- 1.186 ----- 0.187 RESID 66 (G): ----- ----- 3.879 -1.055 ----- ----- RESID 67 (Y): -0.379 0.026 1.754 -0.043 0.791 0.235 RESID 68 (V): -3.502 0.429 1.080 -0.610 0.333 0.283 RESID 69 (K): -3.769 0.672 0.204 0.562 1.317 -0.082 RESID 70 (H): 0.988 0.923 0.842 -4.147 2.692 0.463 RESID 71 (K): 0.036 -0.043 0.796 -0.084 -0.733 0.040 RESID 72 (I): 1.433 -0.374 -0.335 1.734 -1.203 0.571 RESID 73 (H): 1.701 0.495 1.357 -0.892 0.409 0.818 RESID 74 (S): 0.070 0.037 0.466 -0.063 0.669 0.619 RESID 75 (I): 5.983 -0.180 -0.402 2.525 -0.845 0.534 RESID 76 (D): 1.638 0.075 0.942 -1.134 -0.560 -0.061 RESID 77 (K): -1.101 0.505 -0.729 -1.019 0.239 0.204 RESID 78 (V): 2.934 0.010 -0.029 0.181 0.542 0.284 RESID 79 (N): -0.898 -0.117 -1.071 -0.851 0.848 -0.331 RESID 80 (H): 3.496 ----- -0.284 -0.433 0.510 -0.024 RESID 81 (T): -4.763 0.524 0.096 -1.664 0.405 0.200 RESID 82 (Y): -3.195 0.748 0.405 -1.550 0.577 -0.580 RESID 83 (S): -1.289 0.445 0.655 -0.770 -0.039 1.039 RESID 84 (Y): 1.016 -0.020 -0.570 0.212 -0.738 -0.372 RESID 85 (S): 1.024 0.481 0.564 0.184 -1.131 -0.143 RESID 86 (L): 4.029 0.431 -0.619 1.651 0.762 1.226 RESID 87 (I): -12.088 1.021 -0.624 -1.436 2.181 -0.507 RESID 88 (E): 4.719 0.065 -0.760 1.811 2.211 0.224 RESID 89 (G): 4.783 ----- -0.487 -0.068 ----- 0.640 RESID 90 (D): -6.790 0.161 -0.481 0.146 0.931 0.333 RESID 91 (A): -0.490 0.126 -0.443 -0.574 1.365 -0.158 RESID 92 (L): -0.631 0.219 -0.915 -1.940 -2.372 -0.380 RESID 93 (S): 3.152 0.572 -1.485 -1.876 1.747 0.219 RESID 94 (E): -0.244 0.067 -0.358 0.649 -0.352 0.069 RESID 95 (N): -2.244 0.131 -0.382 0.150 0.193 0.489 RESID 96 (I): 0.062 -0.060 ----- -0.003 -0.987 0.167 RESID 97 (E): 1.958 0.222 ----- 1.127 1.638 -0.532 RESID 98 (K): ----- 0.252 -2.671 -1.185 1.599 ----- RESID 99 (I): 0.814 0.324 0.301 0.456 0.674 -0.543 RESID 100 (D): 0.878 0.324 0.355 0.049 0.694 0.785 RESID 101 (Y): -3.515 0.355 0.547 0.576 0.350 0.095 RESID 102 (E): -0.071 0.217 -0.396 0.488 -1.143 -0.595 RESID 103 (T): 5.242 0.389 -0.250 0.113 -0.314 0.089 RESID 104 (K): -0.202 0.310 0.186 0.122 -0.385 0.437 RESID 105 (L): -2.761 0.587 0.198 0.307 -1.655 -0.712 RESID 106 (V): -1.312 0.078 1.340 -0.021 -0.695 0.005 RESID 107 (S): 1.891 0.005 0.099 3.313 -1.288 0.603 RESID 108 (A): 2.519 -0.272 ----- 0.753 -0.078 0.017 RESID 109 (P): ----- 0.132 ----- -1.407 0.582 ----- RESID 110 (H): ----- 0.291 -0.177 -1.025 -0.879 ----- RESID 111 (G): 2.069 ----- 0.404 -0.001 ----- -0.141 RESID 112 (G): -0.792 ----- 1.083 0.065 ----- -0.366 RESID 113 (T): 3.345 0.254 -0.324 1.055 1.364 1.057 RESID 114 (I): -0.045 -0.000 -0.224 0.197 0.713 0.447 RESID 115 (I): 2.605 -0.421 0.091 1.571 -2.839 0.218 RESID 116 (K): -0.850 -0.031 0.587 0.215 -0.087 0.565 RESID 117 (T): -1.254 0.257 0.790 0.029 0.550 -0.184 RESID 118 (T): 1.655 -0.312 0.102 0.511 -0.183 0.795 RESID 119 (S): 0.803 0.147 0.525 -1.361 0.650 0.350 RESID 120 (K): -0.165 0.613 0.948 -0.285 -0.191 0.975 RESID 121 (Y): 2.752 ----- ----- 0.983 -0.215 0.945 RESID 122 (H): ----- ----- -0.205 ----- ----- ----- RESID 123 (T): 12.823 0.738 0.137 0.822 -0.408 0.554 RESID 124 (K): -1.045 0.562 -0.150 -2.790 1.208 0.173 RESID 125 (G): 4.381 ----- 0.706 -0.140 ----- 0.332 RESID 126 (D): -0.691 0.014 -0.303 1.050 0.401 0.016 RESID 127 (V): -1.395 0.315 -1.643 -1.736 2.001 -0.171 RESID 128 (E): -0.221 -0.440 -0.013 0.182 -1.024 -0.038 RESID 129 (I): 2.851 -0.406 1.172 -0.237 -3.694 -0.911 RESID 130 (K): 4.916 -0.277 0.983 0.428 -0.517 0.353 RESID 131 (E): -1.055 -0.064 0.378 -0.573 -0.451 -0.320 RESID 132 (E): 0.023 -0.018 -0.228 0.376 -0.177 0.281 RESID 133 (H): 0.208 0.130 0.982 -0.074 1.585 -0.165 RESID 134 (V): 0.930 0.303 1.625 -1.343 0.523 -0.574 RESID 135 (K): 1.063 0.111 -0.128 -0.415 -0.130 -0.023 RESID 136 (A): 0.935 0.202 1.458 0.103 -0.369 0.352 RESID 137 (G): -0.790 ----- 0.987 0.305 ----- 0.334 RESID 138 (K): 1.683 0.177 0.048 -0.102 0.192 0.337 RESID 139 (E): 0.836 0.130 0.863 -0.374 -0.128 0.419 RESID 140 (K): -0.073 0.143 0.383 -0.261 -0.052 0.144 RESID 141 (A): 0.804 -0.101 -0.123 -0.004 0.017 -0.128 RESID 142 (A): -1.048 -0.202 1.037 -0.359 -0.096 -0.098 RESID 143 (H): -0.471 0.045 -0.239 -0.268 0.867 -0.404 RESID 144 (L): -1.020 0.182 0.256 0.135 -0.488 -0.015 RESID 145 (F): -0.934 0.040 0.029 -0.222 -0.167 0.162 RESID 146 (K): -0.496 0.208 -0.891 -1.099 0.007 0.481 RESID 147 (L): -0.895 0.043 1.379 -0.269 0.625 0.468 RESID 148 (I): 1.405 0.023 -1.109 -0.497 0.231 -0.246 RESID 149 (E): 1.167 -0.365 -1.005 0.577 -0.518 0.635 RESID 150 (G): -3.360 ----- -0.100 0.378 ----- 0.208 RESID 151 (Y): -2.351 0.233 1.631 0.312 -2.225 -0.598 RESID 152 (L): 2.189 0.107 1.726 0.179 -0.838 0.643 RESID 153 (K): 0.973 -0.063 -0.481 0.383 -0.199 0.391 RESID 154 (D): -0.006 -0.451 -0.700 -0.644 ----- -0.543 RESID 155 (H): -2.029 0.687 ----- -0.827 -1.610 -0.169 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 139 Average Difference: 0.234 +/- 3.270 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 159 Average Difference: -0.163 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 131 Average Difference: -0.056 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 149 Average Difference: 0.130 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 135 Average Difference: -0.163 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 139 Average Difference: -0.111 +/- 0.459 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 121.966 -2.056 RESID 3 (V): HA 4.920 4.920 4.176 0.744 RESID 3 (V): CA 61.020 61.020 61.264 -0.244 RESID 3 (V): CB 34.130 34.130 32.853 1.277 RESID 3 (V): H 7.630 7.630 7.652 -0.022 RESID 4 (Y): N 119.930 119.930 124.744 -4.814 RESID 4 (Y): HA 4.670 4.670 4.780 -0.110 RESID 4 (Y): C 174.670 174.670 175.555 -0.885 RESID 4 (Y): CA 57.470 57.470 57.072 0.398 RESID 4 (Y): CB 41.270 41.270 40.804 0.466 RESID 4 (Y): H 8.660 8.660 8.391 0.269 RESID 5 (T): N 119.930 119.930 117.122 2.808 RESID 5 (T): HA 5.290 5.290 4.769 0.521 RESID 5 (T): C 173.180 173.180 173.484 -0.304 RESID 5 (T): CA 61.780 61.780 62.264 -0.484 RESID 5 (T): CB 70.360 70.360 69.847 0.514 RESID 5 (T): H 8.230 8.230 8.450 -0.220 RESID 6 (Y): N 125.060 125.060 126.506 -1.446 RESID 6 (Y): HA 5.290 5.290 4.814 0.476 RESID 6 (Y): C 174.380 174.380 173.327 1.053 RESID 6 (Y): CA 57.110 57.110 56.837 0.272 RESID 6 (Y): CB 41.850 41.850 42.335 -0.485 RESID 6 (Y): H 9.210 9.210 8.541 0.669 RESID 7 (E): N 122.360 122.360 126.793 -4.433 RESID 7 (E): HA 5.360 5.360 4.692 0.668 RESID 7 (E): C 175.390 175.390 174.446 0.944 RESID 7 (E): CA 54.980 54.980 54.521 0.459 RESID 7 (E): CB 33.050 33.050 32.516 0.534 RESID 7 (E): H 8.830 8.830 7.948 0.882 RESID 8 (N): N 119.960 119.960 123.299 -3.339 RESID 8 (N): HA 5.100 5.100 5.058 0.042 RESID 8 (N): CA 52.620 52.620 52.657 -0.037 RESID 8 (N): CB 43.210 43.210 41.916 1.294 RESID 8 (N): H 8.800 8.800 9.089 -0.289 RESID 9 (E): N 121.420 121.420 125.804 -4.384 RESID 9 (E): HA 5.600 5.600 4.747 0.853 RESID 9 (E): C 174.590 174.590 175.080 -0.490 RESID 9 (E): CA 54.770 54.770 55.844 -1.074 RESID 9 (E): CB 33.750 33.750 30.946 2.804 RESID 9 (E): H 8.330 8.330 8.779 -0.449 RESID 10 (F): N 121.240 121.240 125.833 -4.593 RESID 10 (F): HA 5.020 5.020 4.838 0.182 RESID 10 (F): C 173.880 173.880 173.661 0.219 RESID 10 (F): CA 55.550 55.550 56.917 -1.367 RESID 10 (F): CB 41.470 41.470 42.618 -1.148 RESID 10 (F): H 8.760 8.760 9.304 -0.544 RESID 11 (T): N 113.110 113.110 119.108 -5.998 RESID 11 (T): HA 5.170 5.170 4.846 0.324 RESID 11 (T): C 173.530 173.530 173.624 -0.094 RESID 11 (T): CA 60.940 60.940 60.547 0.393 RESID 11 (T): CB 71.260 71.260 70.182 1.078 RESID 11 (T): H 8.470 8.470 7.761 0.709 RESID 12 (S): N 115.490 115.490 117.505 -2.015 RESID 12 (S): C 173.530 173.530 172.792 0.738 RESID 12 (S): CA 56.460 56.460 56.994 -0.534 RESID 12 (S): CB 66.320 66.320 66.823 -0.503 RESID 12 (S): H 8.870 8.870 9.025 -0.155 RESID 13 (D): N 126.650 126.650 122.074 4.576 RESID 13 (D): HA 4.740 4.740 4.634 0.106 RESID 13 (D): C 174.520 174.520 176.824 -2.304 RESID 13 (D): CA 55.030 55.030 54.571 0.459 RESID 13 (D): CB 41.000 41.000 41.412 -0.412 RESID 13 (D): H 9.060 9.060 8.566 0.494 RESID 14 (I): N 123.580 123.580 116.802 6.778 RESID 14 (I): HA 4.350 4.350 3.957 0.393 RESID 14 (I): CA 57.390 57.390 61.451 -4.061 RESID 14 (I): CB 37.340 37.340 37.822 -0.482 RESID 14 (I): H 8.470 8.470 8.275 0.195 RESID 15 (P): HA 4.440 4.440 4.640 -0.200 RESID 15 (P): C 177.130 177.130 177.764 -0.634 RESID 15 (P): CA 63.070 63.070 62.712 0.358 RESID 15 (P): CB 33.450 33.450 32.505 0.945 RESID 16 (A): N 126.780 126.780 126.218 0.562 RESID 16 (A): HA 4.000 4.000 4.014 -0.014 RESID 16 (A): CA 57.100 57.100 57.030 0.070 RESID 16 (A): CB 16.300 16.300 16.142 0.158 RESID 16 (A): H 8.570 8.570 8.543 0.028 RESID 17 (P): HA 3.900 3.900 4.443 -0.543 RESID 17 (P): C 179.610 179.610 179.275 0.335 RESID 17 (P): CA 66.010 66.010 65.388 0.622 RESID 17 (P): CB 30.900 30.900 31.327 -0.427 RESID 18 (K): N 116.630 116.630 118.908 -2.278 RESID 18 (K): HA 4.140 4.140 4.220 -0.080 RESID 18 (K): CA 59.270 59.270 59.575 -0.305 RESID 18 (K): CB 32.320 32.320 31.883 0.437 RESID 18 (K): H 6.710 6.710 8.049 -1.339 RESID 19 (L): N 118.930 118.930 120.284 -1.354 RESID 19 (L): HA 3.840 3.840 4.287 -0.447 RESID 19 (L): C 178.380 178.380 178.215 0.165 RESID 19 (L): CA 57.430 57.430 56.810 0.620 RESID 19 (L): CB 42.090 42.090 41.976 0.114 RESID 19 (L): H 7.950 7.950 8.404 -0.454 RESID 20 (F): N 118.660 118.660 120.696 -2.036 RESID 20 (F): HA 3.850 3.850 4.260 -0.410 RESID 20 (F): C 177.680 177.680 177.031 0.649 RESID 20 (F): CA 62.880 62.880 61.859 1.021 RESID 20 (F): CB 39.420 39.420 39.414 0.006 RESID 20 (F): H 9.040 9.040 8.494 0.546 RESID 21 (K): N 118.430 118.430 119.069 -0.639 RESID 21 (K): HA 3.770 3.770 3.991 -0.221 RESID 21 (K): C 176.400 176.400 178.812 -2.412 RESID 21 (K): CA 60.160 60.160 59.860 0.300 RESID 21 (K): CB 33.000 33.000 32.398 0.602 RESID 21 (K): H 7.630 7.630 8.340 -0.710 RESID 22 (A): N 118.710 118.710 121.001 -2.291 RESID 22 (A): HA 4.770 4.770 4.342 0.428 RESID 22 (A): C 175.450 175.450 178.490 -3.040 RESID 22 (A): CA 55.540 55.540 54.412 1.128 RESID 22 (A): CB 20.200 20.200 18.572 1.628 RESID 22 (A): H 7.390 7.390 7.451 -0.061 RESID 23 (F): N 109.720 109.720 116.673 -6.953 RESID 23 (F): HA 4.240 4.240 4.150 0.090 RESID 23 (F): C 174.130 174.130 175.087 -0.957 RESID 23 (F): CA 58.320 58.320 60.117 -1.797 RESID 23 (F): CB 40.440 40.440 39.743 0.697 RESID 23 (F): H 8.400 8.400 7.718 0.682 RESID 24 (V): N 113.250 113.250 115.214 -1.964 RESID 24 (V): HA 3.320 3.320 3.316 0.004 RESID 24 (V): C 177.660 177.660 176.703 0.957 RESID 24 (V): CA 63.500 63.500 63.171 0.329 RESID 24 (V): CB 30.880 30.880 32.805 -1.925 RESID 24 (V): H 7.220 7.220 7.057 0.163 RESID 25 (L): N 116.250 116.250 119.290 -3.040 RESID 25 (L): HA 3.890 3.890 4.028 -0.138 RESID 25 (L): CA 57.910 57.910 57.464 0.446 RESID 25 (L): CB 41.000 41.000 41.824 -0.824 RESID 25 (L): H 7.180 7.180 7.932 -0.752 RESID 26 (D): N 117.160 117.160 115.592 1.568 RESID 26 (D): HA 5.300 5.300 4.658 0.642 RESID 26 (D): C 177.300 177.300 176.386 0.914 RESID 26 (D): CA 53.170 53.170 54.003 -0.833 RESID 26 (D): CB 42.920 42.920 40.431 2.489 RESID 26 (D): H 8.070 8.070 7.565 0.505 RESID 27 (A): N 123.040 123.040 122.296 0.744 RESID 27 (A): HA 3.760 3.760 3.685 0.075 RESID 27 (A): C 178.900 178.900 178.665 0.235 RESID 27 (A): CA 56.040 56.040 54.859 1.181 RESID 27 (A): CB 19.430 19.430 18.379 1.051 RESID 27 (A): H 6.360 6.360 6.890 -0.530 RESID 28 (D): N 115.060 115.060 116.403 -1.343 RESID 28 (D): HA 3.980 3.980 4.261 -0.281 RESID 28 (D): C 175.850 175.850 176.703 -0.853 RESID 28 (D): CA 55.540 55.540 56.725 -1.185 RESID 28 (D): CB 39.640 39.640 40.489 -0.849 RESID 28 (D): H 8.290 8.290 8.547 -0.257 RESID 29 (N): N 113.110 113.110 116.088 -2.978 RESID 29 (N): HA 4.730 4.730 4.665 0.065 RESID 29 (N): C 176.430 176.430 176.724 -0.294 RESID 29 (N): CA 53.610 53.610 54.398 -0.788 RESID 29 (N): CB 40.260 40.260 39.910 0.350 RESID 29 (N): H 7.360 7.360 7.175 0.185 RESID 30 (L): N 120.630 120.630 122.346 -1.716 RESID 30 (L): HA 4.020 4.020 3.684 0.336 RESID 30 (L): CA 57.800 57.800 57.833 -0.033 RESID 30 (L): CB 42.780 42.780 41.538 1.242 RESID 30 (L): H 8.320 8.320 8.595 -0.275 RESID 31 (I): N 116.170 116.170 119.352 -3.182 RESID 31 (I): HA 3.650 3.650 3.588 0.062 RESID 31 (I): CA 66.800 66.800 67.337 -0.537 RESID 31 (I): CB 33.910 33.910 35.281 -1.371 RESID 31 (I): H 8.140 8.140 7.278 0.862 RESID 32 (P): HA 4.520 4.520 4.202 0.318 RESID 32 (P): C 177.680 177.680 177.894 -0.214 RESID 32 (P): CA 65.520 65.520 64.677 0.843 RESID 32 (P): CB 31.520 31.520 31.102 0.418 RESID 33 (K): N 112.410 112.410 117.921 -5.511 RESID 33 (K): HA 4.150 4.150 4.144 0.006 RESID 33 (K): C 178.220 178.220 178.329 -0.109 RESID 33 (K): CA 58.290 58.290 58.592 -0.302 RESID 33 (K): CB 32.910 32.910 32.409 0.501 RESID 33 (K): H 6.880 6.880 7.484 -0.604 RESID 34 (I): N 112.260 112.260 117.188 -4.928 RESID 34 (I): HA 4.320 4.320 4.017 0.303 RESID 34 (I): C 175.920 175.920 176.344 -0.424 RESID 34 (I): CA 61.820 61.820 63.465 -1.645 RESID 34 (I): CB 39.350 39.350 38.597 0.753 RESID 34 (I): H 7.560 7.560 7.528 0.032 RESID 35 (A): N 124.420 124.420 121.501 2.919 RESID 35 (A): HA 4.970 4.970 4.869 0.101 RESID 35 (A): CA 50.360 50.360 49.691 0.669 RESID 35 (A): CB 19.260 19.260 19.224 0.035 RESID 35 (A): H 8.820 8.820 7.373 1.447 RESID 36 (P): HA 4.730 4.730 4.486 0.244 RESID 36 (P): C 177.890 177.890 177.924 -0.034 RESID 36 (P): CA 64.240 64.240 64.658 -0.418 RESID 36 (P): CB 31.680 31.680 32.458 -0.778 RESID 37 (Q): N 115.580 115.580 118.523 -2.943 RESID 37 (Q): HA 4.250 4.250 4.130 0.120 RESID 37 (Q): C 177.740 177.740 176.597 1.143 RESID 37 (Q): CA 57.310 57.310 58.054 -0.744 RESID 37 (Q): CB 27.520 27.520 27.869 -0.348 RESID 37 (Q): H 8.660 8.660 8.469 0.191 RESID 38 (A): N 123.250 123.250 120.161 3.089 RESID 38 (A): HA 4.390 4.390 4.478 -0.088 RESID 38 (A): C 177.850 177.850 177.387 0.463 RESID 38 (A): CA 53.500 53.500 53.080 0.420 RESID 38 (A): CB 19.830 19.830 19.408 0.422 RESID 38 (A): H 8.030 8.030 7.893 0.137 RESID 39 (V): N 117.330 117.330 115.058 2.272 RESID 39 (V): HA 4.130 4.130 4.313 -0.183 RESID 39 (V): C 172.750 172.750 174.498 -1.748 RESID 39 (V): CA 62.450 62.450 60.462 1.988 RESID 39 (V): CB 32.630 32.630 35.313 -2.683 RESID 39 (V): H 7.660 7.660 7.406 0.254 RESID 40 (K): N 125.270 125.270 125.292 -0.022 RESID 40 (K): HA 4.460 4.460 4.294 0.166 RESID 40 (K): C 177.240 177.240 176.640 0.600 RESID 40 (K): CA 57.450 57.450 59.104 -1.654 RESID 40 (K): CB 34.000 34.000 33.123 0.876 RESID 40 (K): H 8.910 8.910 7.969 0.941 RESID 41 (C): N 112.210 112.210 115.749 -3.539 RESID 41 (C): HA 4.560 4.560 4.404 0.156 RESID 41 (C): C 170.900 170.900 172.653 -1.753 RESID 41 (C): CA 57.020 57.020 58.885 -1.865 RESID 41 (C): CB 29.800 29.800 30.548 -0.748 RESID 41 (C): H 7.680 7.680 7.929 -0.249 RESID 42 (A): N 125.620 125.620 126.704 -1.084 RESID 42 (A): HA 5.220 5.220 4.528 0.692 RESID 42 (A): C 175.690 175.690 176.154 -0.464 RESID 42 (A): CA 50.980 50.980 51.284 -0.304 RESID 42 (A): CB 22.000 22.000 19.615 2.385 RESID 42 (A): H 8.700 8.700 8.624 0.076 RESID 43 (E): N 120.730 120.730 123.902 -3.172 RESID 43 (E): HA 4.660 4.660 4.683 -0.023 RESID 43 (E): CA 54.370 54.370 54.542 -0.173 RESID 43 (E): CB 34.120 34.120 32.805 1.315 RESID 43 (E): H 8.810 8.810 8.292 0.518 RESID 44 (I): HA 4.040 4.040 4.569 -0.529 RESID 44 (I): C 176.190 176.190 175.948 0.242 RESID 44 (I): CA 61.990 61.990 59.206 2.784 RESID 44 (I): CB 37.780 37.780 38.329 -0.549 RESID 45 (L): N 129.030 129.030 127.543 1.487 RESID 45 (L): HA 4.450 4.450 4.317 0.133 RESID 45 (L): C 177.270 177.270 176.837 0.433 RESID 45 (L): CA 56.010 56.010 56.126 -0.116 RESID 45 (L): CB 42.480 42.480 43.294 -0.814 RESID 45 (L): H 9.090 9.090 8.862 0.228 RESID 46 (E): N 116.640 116.640 115.771 0.869 RESID 46 (E): HA 4.610 4.610 4.517 0.093 RESID 46 (E): C 174.840 174.840 175.853 -1.013 RESID 46 (E): CA 55.610 55.610 55.792 -0.182 RESID 46 (E): CB 33.570 33.570 32.921 0.649 RESID 46 (E): H 7.700 7.700 7.526 0.174 RESID 47 (G): N 110.230 110.230 112.362 -2.132 RESID 47 (G): C 173.630 173.630 173.761 -0.131 RESID 47 (G): CA 44.680 44.680 45.435 -0.755 RESID 47 (G): H 8.620 8.620 8.810 -0.190 RESID 48 (D): N 115.220 115.220 120.889 -5.669 RESID 48 (D): HA 4.770 4.770 4.323 0.447 RESID 48 (D): C 177.340 177.340 176.018 1.322 RESID 48 (D): CA 52.920 52.920 54.819 -1.899 RESID 48 (D): CB 41.680 41.680 38.885 2.795 RESID 48 (D): H 7.960 7.960 8.421 -0.461 RESID 49 (G): N 110.900 110.900 103.060 7.840 RESID 49 (G): C 174.750 174.750 174.194 0.556 RESID 49 (G): CA 45.310 45.310 45.131 0.179 RESID 49 (G): H 8.750 8.750 8.546 0.204 RESID 50 (G): N 107.020 107.020 108.142 -1.122 RESID 50 (G): CA 43.600 43.600 42.821 0.779 RESID 50 (G): H 8.300 8.300 8.249 0.051 RESID 51 (P): HA 3.960 3.960 4.263 -0.303 RESID 51 (P): C 176.780 176.780 177.746 -0.966 RESID 51 (P): CA 65.000 65.000 63.642 1.358 RESID 51 (P): CB 31.870 31.870 31.686 0.184 RESID 52 (G): N 114.320 114.320 114.120 0.200 RESID 52 (G): C 174.170 174.170 174.248 -0.078 RESID 52 (G): CA 44.680 44.680 45.786 -1.106 RESID 52 (G): H 9.240 9.240 8.562 0.678 RESID 53 (T): N 118.900 118.900 116.095 2.805 RESID 53 (T): HA 4.660 4.660 4.569 0.091 RESID 53 (T): C 173.510 173.510 174.210 -0.700 RESID 53 (T): CA 64.580 64.580 63.986 0.594 RESID 53 (T): CB 70.070 70.070 70.182 -0.112 RESID 53 (T): H 7.910 7.910 7.419 0.491 RESID 54 (I): N 124.830 124.830 124.827 0.003 RESID 54 (I): HA 5.310 5.310 4.638 0.672 RESID 54 (I): C 175.260 175.260 175.224 0.036 RESID 54 (I): CA 59.870 59.870 58.703 1.167 RESID 54 (I): CB 39.450 39.450 38.360 1.090 RESID 54 (I): H 8.550 8.550 8.409 0.141 RESID 55 (K): N 126.970 126.970 125.652 1.318 RESID 55 (K): HA 5.300 5.300 5.041 0.259 RESID 55 (K): C 173.950 173.950 175.509 -1.559 RESID 55 (K): CA 53.830 53.830 54.700 -0.870 RESID 55 (K): CB 36.730 36.730 35.725 1.005 RESID 55 (K): H 9.400 9.400 9.283 0.117 RESID 56 (K): N 124.220 124.220 124.921 -0.701 RESID 56 (K): HA 5.280 5.280 4.732 0.548 RESID 56 (K): C 175.230 175.230 174.184 1.046 RESID 56 (K): CA 54.790 54.790 55.578 -0.788 RESID 56 (K): CB 36.060 36.060 36.302 -0.242 RESID 56 (K): H 9.360 9.360 9.088 0.272 RESID 57 (I): N 132.380 132.380 126.767 5.613 RESID 57 (I): HA 4.640 4.640 4.388 0.252 RESID 57 (I): C 174.840 174.840 174.589 0.251 RESID 57 (I): CA 60.480 60.480 60.149 0.331 RESID 57 (I): CB 39.270 39.270 41.488 -2.218 RESID 57 (I): H 9.240 9.240 8.994 0.246 RESID 58 (T): N 122.310 122.310 122.085 0.225 RESID 58 (T): HA 5.180 5.180 4.639 0.541 RESID 58 (T): C 174.260 174.260 173.238 1.022 RESID 58 (T): CA 61.720 61.720 61.600 0.120 RESID 58 (T): CB 70.640 70.640 70.202 0.438 RESID 58 (T): H 8.720 8.720 8.347 0.373 RESID 59 (F): N 124.570 124.570 125.791 -1.221 RESID 59 (F): HA 5.020 5.020 4.761 0.259 RESID 59 (F): C 174.510 174.510 176.293 -1.783 RESID 59 (F): CA 56.450 56.450 57.258 -0.808 RESID 59 (F): CB 41.010 41.010 40.092 0.918 RESID 59 (F): H 8.570 8.570 8.239 0.331 RESID 60 (G): N 104.600 104.600 111.849 -7.249 RESID 60 (G): C 173.500 173.500 173.763 -0.263 RESID 60 (G): CA 44.830 44.830 45.102 -0.272 RESID 60 (G): H 7.800 7.800 8.506 -0.706 RESID 61 (E): N 119.400 119.400 120.117 -0.717 RESID 61 (E): HA 4.110 4.110 4.413 -0.303 RESID 61 (E): CA 56.800 56.800 55.482 1.318 RESID 61 (E): CB 30.940 30.940 31.224 -0.284 RESID 61 (E): H 8.290 8.290 8.419 -0.129 RESID 62 (G): N 110.940 110.940 110.455 0.485 RESID 62 (G): CA 46.200 46.200 45.384 0.816 RESID 62 (G): H 8.870 8.870 8.706 0.164 RESID 66 (G): C 176.930 176.930 172.284 4.646 RESID 66 (G): CA 45.080 45.080 45.616 -0.536 RESID 67 (Y): N 115.490 115.490 117.775 -2.285 RESID 67 (Y): HA 5.580 5.580 5.705 -0.125 RESID 67 (Y): C 175.470 175.470 173.416 2.054 RESID 67 (Y): CA 55.920 55.920 56.166 -0.247 RESID 67 (Y): CB 41.720 41.720 41.119 0.601 RESID 67 (Y): H 8.110 8.110 7.720 0.390 RESID 68 (V): N 111.980 111.980 122.215 -10.235 RESID 68 (V): HA 5.020 5.020 4.499 0.521 RESID 68 (V): C 175.480 175.480 175.026 0.454 RESID 68 (V): CA 59.500 59.500 61.108 -1.608 RESID 68 (V): CB 36.460 36.460 35.374 1.086 RESID 68 (V): H 8.840 8.840 8.768 0.072 RESID 69 (K): N 118.430 118.430 124.551 -6.121 RESID 69 (K): HA 5.700 5.700 5.054 0.646 RESID 69 (K): C 175.740 175.740 175.050 0.690 RESID 69 (K): CA 55.370 55.370 54.531 0.839 RESID 69 (K): CB 36.580 36.580 35.606 0.974 RESID 69 (K): H 8.590 8.590 9.048 -0.458 RESID 70 (H): N 122.590 122.590 121.471 1.119 RESID 70 (H): HA 6.190 6.190 5.489 0.701 RESID 70 (H): C 174.590 174.590 173.622 0.968 RESID 70 (H): CA 51.840 51.840 55.347 -3.507 RESID 70 (H): CB 36.010 36.010 33.668 2.342 RESID 70 (H): H 9.160 9.160 8.745 0.415 RESID 71 (K): N 122.760 122.760 122.792 -0.032 RESID 71 (K): HA 5.490 5.490 5.377 0.113 RESID 71 (K): C 175.500 175.500 174.800 0.700 RESID 71 (K): CA 54.040 54.040 53.934 0.106 RESID 71 (K): CB 35.870 35.870 36.399 -0.529 RESID 71 (K): H 9.460 9.460 9.407 0.053 RESID 72 (I): N 127.870 127.870 125.961 1.909 RESID 72 (I): HA 3.880 3.880 4.258 -0.378 RESID 72 (I): C 175.430 175.430 175.761 -0.331 RESID 72 (I): CA 62.400 62.400 60.625 1.775 RESID 72 (I): CB 38.040 38.040 39.366 -1.326 RESID 72 (I): H 9.320 9.320 8.623 0.697 RESID 73 (H): N 127.690 127.690 125.749 1.941 RESID 73 (H): HA 5.120 5.120 4.606 0.514 RESID 73 (H): C 176.240 176.240 174.897 1.343 RESID 73 (H): CA 56.970 56.970 57.786 -0.816 RESID 73 (H): CB 31.940 31.940 31.725 0.215 RESID 73 (H): H 9.080 9.080 8.290 0.790 RESID 74 (S): N 110.900 110.900 110.868 0.032 RESID 74 (S): HA 4.760 4.760 4.584 0.176 RESID 74 (S): C 172.620 172.620 172.030 0.590 RESID 74 (S): CA 57.880 57.880 57.881 -0.001 RESID 74 (S): CB 66.790 66.790 65.255 1.535 RESID 74 (S): H 8.180 8.180 7.626 0.554 RESID 75 (I): N 123.780 123.780 116.322 7.458 RESID 75 (I): HA 4.680 4.680 4.951 -0.271 RESID 75 (I): C 174.010 174.010 174.561 -0.551 RESID 75 (I): CA 62.140 62.140 59.787 2.353 RESID 75 (I): CB 41.310 41.310 42.085 -0.775 RESID 75 (I): H 8.730 8.730 8.227 0.503 RESID 76 (D): N 127.280 127.280 126.171 1.109 RESID 76 (D): HA 5.080 5.080 5.088 -0.008 RESID 76 (D): C 176.680 176.680 176.105 0.575 RESID 76 (D): CA 52.130 52.130 53.323 -1.193 RESID 76 (D): CB 41.550 41.550 41.644 -0.094 RESID 76 (D): H 9.110 9.110 9.106 0.004 RESID 77 (K): N 122.400 122.400 123.151 -0.751 RESID 77 (K): HA 3.980 3.980 3.799 0.181 RESID 77 (K): C 175.980 175.980 177.687 -1.707 RESID 77 (K): CA 57.420 57.420 59.760 -2.340 RESID 77 (K): CB 32.780 32.780 32.533 0.247 RESID 77 (K): H 8.890 8.890 8.749 0.141 RESID 78 (V): N 119.300 119.300 117.989 1.311 RESID 78 (V): HA 3.660 3.660 3.564 0.096 RESID 78 (V): C 176.290 176.290 176.476 -0.186 RESID 78 (V): CA 64.420 64.420 64.871 -0.451 RESID 78 (V): CB 32.100 32.100 31.748 0.352 RESID 78 (V): H 8.110 8.110 7.983 0.127 RESID 79 (N): N 114.400 114.400 115.025 -0.625 RESID 79 (N): HA 4.480 4.480 4.593 -0.114 RESID 79 (N): C 173.670 173.670 174.872 -1.202 RESID 79 (N): CA 52.540 52.540 53.057 -0.517 RESID 79 (N): CB 39.090 39.090 37.653 1.437 RESID 79 (N): H 7.700 7.700 8.050 -0.350 RESID 80 (H): N 115.530 115.530 113.081 2.449 RESID 80 (H): C 173.450 173.450 173.228 0.222 RESID 80 (H): CA 56.530 56.530 56.763 -0.233 RESID 80 (H): CB 27.200 27.200 26.692 0.509 RESID 80 (H): H 6.980 6.980 7.019 -0.039 RESID 81 (T): N 109.600 109.600 114.053 -4.453 RESID 81 (T): HA 5.730 5.730 4.942 0.788 RESID 81 (T): C 172.980 172.980 172.810 0.170 RESID 81 (T): CA 60.190 60.190 62.252 -2.062 RESID 81 (T): CB 71.740 71.740 71.573 0.167 RESID 81 (T): H 7.990 7.990 7.959 0.031 RESID 82 (Y): N 125.000 125.000 128.271 -3.271 RESID 82 (Y): HA 5.700 5.700 4.972 0.728 RESID 82 (Y): C 173.600 173.600 173.133 0.467 RESID 82 (Y): CA 55.330 55.330 56.958 -1.628 RESID 82 (Y): CB 42.810 42.810 42.954 -0.144 RESID 82 (Y): H 9.300 9.300 9.820 -0.520 RESID 83 (S): N 121.820 121.820 121.670 0.150 RESID 83 (S): HA 5.670 5.670 5.002 0.668 RESID 83 (S): C 173.490 173.490 172.994 0.496 RESID 83 (S): CA 56.420 56.420 57.250 -0.830 RESID 83 (S): CB 65.520 65.520 66.317 -0.797 RESID 83 (S): H 9.090 9.090 7.957 1.133 RESID 84 (Y): N 122.970 122.970 120.807 2.163 RESID 84 (Y): HA 5.230 5.230 5.251 -0.021 RESID 84 (Y): C 172.530 172.530 173.318 -0.788 RESID 84 (Y): CA 56.420 56.420 56.471 -0.051 RESID 84 (Y): CB 40.950 40.950 41.725 -0.775 RESID 84 (Y): H 8.790 8.790 8.993 -0.203 RESID 85 (S): N 114.200 114.200 113.018 1.182 RESID 85 (S): HA 5.700 5.700 5.312 0.388 RESID 85 (S): C 173.180 173.180 172.850 0.330 RESID 85 (S): CA 57.510 57.510 57.535 -0.025 RESID 85 (S): CB 65.940 65.940 67.024 -1.084 RESID 85 (S): H 9.350 9.350 9.498 -0.148 RESID 86 (L): N 128.880 128.880 124.416 4.464 RESID 86 (L): HA 5.230 5.230 4.908 0.322 RESID 86 (L): C 176.230 176.230 176.898 -0.668 RESID 86 (L): CA 55.590 55.590 54.532 1.058 RESID 86 (L): CB 44.150 44.150 43.471 0.679 RESID 86 (L): H 9.900 9.900 8.903 0.997 RESID 87 (I): N 115.900 115.900 126.423 -10.523 RESID 87 (I): HA 4.930 4.930 4.039 0.891 RESID 87 (I): C 176.080 176.080 176.090 -0.010 RESID 87 (I): CA 61.270 61.270 64.149 -2.879 RESID 87 (I): CB 39.830 39.830 38.921 0.909 RESID 87 (I): H 8.180 8.180 9.163 -0.983 RESID 88 (E): N 121.920 121.920 116.671 5.249 RESID 88 (E): HA 4.510 4.510 4.529 -0.019 RESID 88 (E): C 174.020 174.020 174.850 -0.830 RESID 88 (E): CA 57.040 57.040 54.895 2.145 RESID 88 (E): CB 34.970 34.970 33.085 1.885 RESID 88 (E): H 7.650 7.650 7.647 0.003 RESID 89 (G): N 111.650 111.650 107.245 4.405 RESID 89 (G): C 173.800 173.800 173.240 0.560 RESID 89 (G): CA 44.950 44.950 44.941 0.009 RESID 89 (G): H 8.830 8.830 8.201 0.629 RESID 90 (D): N 119.650 119.650 121.325 -1.675 RESID 90 (D): HA 4.360 4.360 4.404 -0.044 RESID 90 (D): C 176.570 176.570 177.497 -0.927 RESID 90 (D): CA 57.040 57.040 56.370 0.670 RESID 90 (D): CB 41.280 41.280 40.881 0.399 RESID 90 (D): H 8.430 8.430 8.564 -0.134 RESID 91 (A): N 118.530 118.530 119.083 -0.553 RESID 91 (A): HA 4.240 4.240 4.149 0.091 RESID 91 (A): C 177.740 177.740 178.352 -0.612 RESID 91 (A): CA 53.210 53.210 53.928 -0.718 RESID 91 (A): CB 19.310 19.310 19.226 0.084 RESID 91 (A): H 7.810 7.810 7.946 -0.136 RESID 92 (L): N 117.330 117.330 117.179 0.151 RESID 92 (L): HA 4.460 4.460 4.117 0.343 RESID 92 (L): C 176.210 176.210 177.379 -1.169 RESID 92 (L): CA 54.020 54.020 55.476 -1.456 RESID 92 (L): CB 40.210 40.210 41.911 -1.701 RESID 92 (L): H 7.600 7.600 7.338 0.262 RESID 93 (S): N 115.780 115.780 113.570 2.210 RESID 93 (S): HA 4.620 4.620 3.996 0.624 RESID 93 (S): C 173.970 173.970 174.589 -0.619 RESID 93 (S): CA 57.730 57.730 59.312 -1.582 RESID 93 (S): CB 64.920 64.920 63.093 1.827 RESID 93 (S): H 7.910 7.910 7.662 0.248 RESID 94 (E): N 119.400 119.400 119.320 0.080 RESID 94 (E): HA 4.160 4.160 4.245 -0.085 RESID 94 (E): C 176.570 176.570 176.018 0.552 RESID 94 (E): CA 58.700 58.700 56.991 1.709 RESID 94 (E): CB 29.210 29.210 29.473 -0.263 RESID 94 (E): H 8.850 8.850 8.629 0.221 RESID 95 (N): N 113.460 113.460 115.778 -2.318 RESID 95 (N): HA 4.800 4.800 4.943 -0.143 RESID 95 (N): C 174.070 174.070 174.687 -0.617 RESID 95 (N): CA 54.120 54.120 53.844 0.276 RESID 95 (N): CB 39.350 39.350 40.971 -1.621 RESID 95 (N): H 8.290 8.290 7.544 0.746 RESID 96 (I): N 120.610 120.610 121.259 -0.649 RESID 96 (I): HA 4.190 4.190 4.226 -0.036 RESID 96 (I): CA 60.930 60.930 61.041 -0.112 RESID 96 (I): CB 38.870 38.870 39.519 -0.649 RESID 96 (I): H 7.770 7.770 8.117 -0.347 RESID 97 (E): N 126.670 126.670 125.490 1.180 RESID 97 (E): HA 4.790 4.790 4.515 0.275 RESID 97 (E): CA 56.200 56.200 55.253 0.947 RESID 97 (E): CB 32.950 32.950 30.976 1.974 RESID 97 (E): H 8.460 8.460 9.006 -0.546 RESID 98 (K): HA 4.710 4.710 4.248 0.462 RESID 98 (K): C 173.650 173.650 176.415 -2.765 RESID 98 (K): CA 55.970 55.970 57.592 -1.622 RESID 98 (K): CB 34.800 34.800 33.158 1.642 RESID 99 (I): N 120.290 120.290 118.729 1.561 RESID 99 (I): HA 4.790 4.790 4.825 -0.035 RESID 99 (I): C 174.690 174.690 174.603 0.087 RESID 99 (I): CA 60.300 60.300 59.719 0.580 RESID 99 (I): CB 41.550 41.550 41.656 -0.106 RESID 99 (I): H 7.720 7.720 8.078 -0.358 RESID 100 (D): N 126.970 126.970 126.644 0.326 RESID 100 (D): HA 5.100 5.100 4.871 0.229 RESID 100 (D): C 174.490 174.490 174.647 -0.157 RESID 100 (D): CA 52.630 52.630 53.336 -0.706 RESID 100 (D): CB 42.850 42.850 41.292 1.558 RESID 100 (D): H 9.220 9.220 8.294 0.926 RESID 101 (Y): N 120.640 120.640 123.084 -2.444 RESID 101 (Y): HA 5.280 5.280 5.033 0.247 RESID 101 (Y): C 175.740 175.740 175.389 0.351 RESID 101 (Y): CA 56.980 56.980 56.553 0.426 RESID 101 (Y): CB 41.640 41.640 41.548 0.092 RESID 101 (Y): H 9.140 9.140 8.959 0.181 RESID 102 (E): N 122.040 122.040 121.704 0.336 RESID 102 (E): HA 5.130 5.130 4.850 0.280 RESID 102 (E): C 175.360 175.360 175.286 0.074 RESID 102 (E): CA 55.870 55.870 55.348 0.522 RESID 102 (E): CB 33.070 33.070 34.062 -0.992 RESID 102 (E): H 8.670 8.670 9.288 -0.618 RESID 103 (T): N 125.840 125.840 119.628 6.212 RESID 103 (T): HA 5.580 5.580 5.166 0.414 RESID 103 (T): C 172.780 172.780 172.781 -0.001 RESID 103 (T): CA 62.150 62.150 61.665 0.485 RESID 103 (T): CB 71.750 71.750 71.541 0.209 RESID 103 (T): H 9.550 9.550 9.237 0.313 RESID 104 (K): N 126.990 126.990 127.956 -0.966 RESID 104 (K): HA 5.240 5.240 4.822 0.418 RESID 104 (K): C 174.300 174.300 174.174 0.126 RESID 104 (K): CA 55.330 55.330 55.285 0.046 RESID 104 (K): CB 35.940 35.940 35.934 0.006 RESID 104 (K): H 9.430 9.430 8.956 0.474 RESID 105 (L): N 124.700 124.700 127.527 -2.827 RESID 105 (L): HA 5.210 5.210 4.703 0.507 RESID 105 (L): C 175.780 175.780 176.109 -0.329 RESID 105 (L): CA 54.620 54.620 53.676 0.944 RESID 105 (L): CB 41.950 41.950 41.437 0.513 RESID 105 (L): H 8.410 8.410 8.743 -0.333 RESID 106 (V): N 123.290 123.290 122.960 0.330 RESID 106 (V): HA 4.430 4.430 4.389 0.041 RESID 106 (V): C 175.560 175.560 174.750 0.810 RESID 106 (V): CA 60.470 60.470 60.334 0.136 RESID 106 (V): CB 35.020 35.020 35.470 -0.450 RESID 106 (V): H 9.180 9.180 9.168 0.012 RESID 107 (S): N 121.800 121.800 120.107 1.693 RESID 107 (S): HA 4.660 4.660 4.785 -0.125 RESID 107 (S): C 173.600 173.600 173.552 0.048 RESID 107 (S): CA 59.860 59.860 57.026 2.834 RESID 107 (S): CB 63.250 63.250 64.953 -1.703 RESID 107 (S): H 8.910 8.910 8.381 0.529 RESID 108 (A): N 129.210 129.210 125.618 3.592 RESID 108 (A): HA 4.630 4.630 4.905 -0.275 RESID 108 (A): CA 49.620 49.620 48.626 0.994 RESID 108 (A): CB 18.800 18.800 18.863 -0.063 RESID 108 (A): H 8.310 8.310 8.614 -0.304 RESID 109 (P): HA 4.420 4.420 4.293 0.127 RESID 109 (P): CA 63.700 63.700 64.717 -1.017 RESID 109 (P): CB 32.200 32.200 31.622 0.578 RESID 110 (H): HA 4.770 4.770 4.521 0.249 RESID 110 (H): C 175.760 175.760 176.296 -0.536 RESID 110 (H): CA 55.390 55.390 56.367 -0.977 RESID 110 (H): CB 29.410 29.410 29.590 -0.180 RESID 111 (G): N 108.720 108.720 105.960 2.760 RESID 111 (G): C 174.390 174.390 174.118 0.272 RESID 111 (G): CA 45.130 45.130 45.203 -0.073 RESID 111 (G): H 7.730 7.730 7.746 -0.016 RESID 112 (G): N 107.670 107.670 108.917 -1.247 RESID 112 (G): C 174.150 174.150 172.867 1.283 RESID 112 (G): CA 44.420 44.420 44.365 0.055 RESID 112 (G): H 7.600 7.600 8.061 -0.461 RESID 113 (T): N 119.830 119.830 116.435 3.395 RESID 113 (T): HA 5.060 5.060 4.951 0.109 RESID 113 (T): C 173.250 173.250 173.717 -0.467 RESID 113 (T): CA 62.990 62.990 62.194 0.796 RESID 113 (T): CB 72.270 72.270 70.693 1.577 RESID 113 (T): H 9.070 9.070 8.076 0.994 RESID 114 (I): N 127.600 127.600 127.380 0.220 RESID 114 (I): HA 4.510 4.510 4.607 -0.097 RESID 114 (I): C 174.370 174.370 174.535 -0.165 RESID 114 (I): CA 61.160 61.160 60.947 0.213 RESID 114 (I): CB 39.970 39.970 39.548 0.422 RESID 114 (I): H 9.490 9.490 9.221 0.269 RESID 115 (I): N 129.200 129.200 126.416 2.784 RESID 115 (I): HA 4.500 4.500 4.912 -0.412 RESID 115 (I): C 175.000 175.000 174.889 0.111 RESID 115 (I): CA 61.400 61.400 59.935 1.464 RESID 115 (I): CB 38.000 38.000 40.425 -2.425 RESID 115 (I): H 9.220 9.220 8.924 0.296 RESID 116 (K): N 127.550 127.550 128.664 -1.114 RESID 116 (K): HA 5.170 5.170 5.318 -0.148 RESID 116 (K): C 176.300 176.300 175.676 0.624 RESID 116 (K): CA 55.370 55.370 54.980 0.390 RESID 116 (K): CB 34.580 34.580 34.985 -0.405 RESID 116 (K): H 9.130 9.130 8.658 0.472 RESID 117 (T): N 120.940 120.940 121.668 -0.728 RESID 117 (T): HA 5.730 5.730 5.534 0.196 RESID 117 (T): C 174.620 174.620 173.946 0.674 RESID 117 (T): CA 60.990 60.990 61.118 -0.128 RESID 117 (T): CB 71.750 71.750 71.392 0.358 RESID 117 (T): H 9.020 9.020 9.124 -0.104 RESID 118 (T): N 125.750 125.750 123.473 2.277 RESID 118 (T): HA 5.170 5.170 5.320 -0.150 RESID 118 (T): C 173.760 173.760 173.758 0.002 RESID 118 (T): CA 61.800 61.800 61.610 0.190 RESID 118 (T): CB 70.720 70.720 71.349 -0.629 RESID 118 (T): H 9.500 9.500 8.548 0.952 RESID 119 (S): N 122.250 122.250 119.014 3.236 RESID 119 (S): HA 5.270 5.270 5.338 -0.068 RESID 119 (S): C 172.960 172.960 172.312 0.648 RESID 119 (S): CA 55.860 55.860 57.378 -1.518 RESID 119 (S): CB 66.720 66.720 66.875 -0.155 RESID 119 (S): H 9.410 9.410 8.763 0.647 RESID 120 (K): N 124.120 124.120 122.729 1.391 RESID 120 (K): HA 5.240 5.240 4.523 0.717 RESID 120 (K): C 174.780 174.780 174.026 0.754 RESID 120 (K): CA 54.830 54.830 55.270 -0.440 RESID 120 (K): CB 36.160 36.160 36.294 -0.133 RESID 120 (K): H 9.150 9.150 7.963 1.187 RESID 121 (Y): N 126.500 126.500 124.527 1.973 RESID 121 (Y): CA 58.000 58.000 57.455 0.545 RESID 121 (Y): CB 40.200 40.200 39.518 0.682 RESID 121 (Y): H 9.800 9.800 8.793 1.007 RESID 122 (H): C 174.670 174.670 175.211 -0.541 RESID 123 (T): N 125.750 125.750 113.347 12.403 RESID 123 (T): HA 5.400 5.400 4.687 0.713 RESID 123 (T): C 174.460 174.460 173.781 0.679 RESID 123 (T): CA 60.230 60.230 59.793 0.437 RESID 123 (T): CB 71.260 71.260 71.562 -0.302 RESID 123 (T): H 8.920 8.920 8.374 0.546 RESID 124 (K): N 121.170 121.170 124.689 -3.519 RESID 124 (K): HA 4.760 4.760 4.460 0.300 RESID 124 (K): C 176.450 176.450 177.645 -1.195 RESID 124 (K): CA 55.510 55.510 57.668 -2.158 RESID 124 (K): CB 33.900 33.900 32.993 0.907 RESID 124 (K): H 8.590 8.590 8.266 0.324 RESID 125 (G): N 110.070 110.070 105.258 4.812 RESID 125 (G): C 173.620 173.620 173.103 0.517 RESID 125 (G): CA 45.270 45.270 44.986 0.284 RESID 125 (G): H 8.390 8.390 8.121 0.269 RESID 126 (D): N 120.070 120.070 118.396 1.674 RESID 126 (D): HA 4.670 4.670 4.254 0.416 RESID 126 (D): C 175.580 175.580 176.478 -0.898 RESID 126 (D): CA 54.290 54.290 54.805 -0.515 RESID 126 (D): CB 40.360 40.360 38.783 1.577 RESID 126 (D): H 8.440 8.440 8.262 0.178 RESID 127 (V): N 119.620 119.620 118.231 1.389 RESID 127 (V): HA 4.240 4.240 3.631 0.609 RESID 127 (V): C 174.610 174.610 175.330 -0.720 RESID 127 (V): CA 61.230 61.230 64.403 -3.172 RESID 127 (V): CB 34.250 34.250 32.286 1.964 RESID 127 (V): H 7.620 7.620 8.460 -0.840 RESID 128 (E): N 125.030 125.030 116.970 8.060 RESID 128 (E): HA 4.130 4.130 4.128 0.002 RESID 128 (E): C 175.680 175.680 174.700 0.980 RESID 128 (E): CA 55.540 55.540 56.886 -1.346 RESID 128 (E): CB 30.790 30.790 30.139 0.651 RESID 128 (E): H 8.330 8.330 7.908 0.422 RESID 129 (I): N 124.070 124.070 123.149 0.921 RESID 129 (I): HA 3.960 3.960 4.331 -0.371 RESID 129 (I): C 175.960 175.960 174.317 1.643 RESID 129 (I): CA 59.350 59.350 59.299 0.051 RESID 129 (I): CB 36.680 36.680 40.884 -4.204 RESID 129 (I): H 7.380 7.380 8.150 -0.770 RESID 130 (K): N 127.800 127.800 123.384 4.416 RESID 130 (K): HA 4.280 4.280 4.264 0.016 RESID 130 (K): C 177.660 177.660 176.898 0.762 RESID 130 (K): CA 55.850 55.850 55.909 -0.059 RESID 130 (K): CB 32.810 32.810 32.755 0.055 RESID 130 (K): H 8.790 8.790 8.683 0.107 RESID 131 (E): N 125.060 125.060 127.673 -2.613 RESID 131 (E): HA 3.810 3.810 3.828 -0.018 RESID 131 (E): C 178.630 178.630 178.198 0.432 RESID 131 (E): CA 59.510 59.510 60.340 -0.831 RESID 131 (E): CB 29.300 29.300 29.607 -0.307 RESID 131 (E): H 8.880 8.880 9.115 -0.235 RESID 132 (E): N 117.220 117.220 116.797 0.423 RESID 132 (E): HA 3.980 3.980 3.990 -0.010 RESID 132 (E): C 178.630 178.630 179.076 -0.446 RESID 132 (E): CA 59.610 59.610 59.426 0.184 RESID 132 (E): CB 28.980 28.980 29.124 -0.144 RESID 132 (E): H 9.200 9.200 8.913 0.287 RESID 133 (H): N 119.810 119.810 119.060 0.750 RESID 133 (H): HA 4.470 4.470 4.295 0.175 RESID 133 (H): C 178.430 178.430 177.980 0.450 RESID 133 (H): CA 59.130 59.130 58.295 0.835 RESID 133 (H): CB 31.320 31.320 29.872 1.448 RESID 133 (H): H 7.500 7.500 7.474 0.026 RESID 134 (V): N 120.370 120.370 119.604 0.766 RESID 134 (V): HA 3.650 3.650 3.574 0.076 RESID 134 (V): C 179.170 179.170 177.476 1.694 RESID 134 (V): CA 65.180 65.180 65.494 -0.314 RESID 134 (V): CB 31.710 31.710 30.753 0.957 RESID 134 (V): H 7.290 7.290 7.991 -0.701 RESID 135 (K): N 121.310 121.310 120.270 1.040 RESID 135 (K): HA 3.960 3.960 3.855 0.105 RESID 135 (K): C 178.310 178.310 178.531 -0.221 RESID 135 (K): CA 59.330 59.330 59.861 -0.531 RESID 135 (K): CB 32.180 32.180 32.364 -0.184 RESID 135 (K): H 8.310 8.310 8.344 -0.034 RESID 136 (A): N 121.150 121.150 120.288 0.862 RESID 136 (A): HA 4.230 4.230 4.110 0.120 RESID 136 (A): C 180.930 180.930 179.584 1.346 RESID 136 (A): CA 55.020 55.020 55.071 -0.051 RESID 136 (A): CB 17.750 17.750 18.266 -0.516 RESID 136 (A): H 7.950 7.950 7.828 0.122 RESID 137 (G): N 105.640 105.640 106.650 -1.010 RESID 137 (G): C 177.000 177.000 176.042 0.958 RESID 137 (G): CA 47.160 47.160 46.961 0.199 RESID 137 (G): H 7.930 7.930 7.857 0.073 RESID 138 (K): N 124.210 124.210 122.637 1.573 RESID 138 (K): HA 4.230 4.230 4.018 0.212 RESID 138 (K): C 178.860 178.860 178.864 -0.004 RESID 138 (K): CA 59.790 59.790 60.040 -0.250 RESID 138 (K): CB 32.670 32.670 32.492 0.177 RESID 138 (K): H 7.960 7.960 7.808 0.152 RESID 139 (E): N 119.720 119.720 118.727 0.993 RESID 139 (E): HA 4.140 4.140 3.832 0.308 RESID 139 (E): C 179.710 179.710 178.741 0.969 RESID 139 (E): CA 59.180 59.180 59.443 -0.263 RESID 139 (E): CB 29.300 29.300 29.494 -0.194 RESID 139 (E): H 8.370 8.370 7.958 0.412 RESID 140 (K): N 120.270 120.270 120.618 -0.348 RESID 140 (K): HA 4.110 4.110 4.204 -0.094 RESID 140 (K): C 179.210 179.210 178.756 0.454 RESID 140 (K): CA 59.610 59.610 59.853 -0.243 RESID 140 (K): CB 32.380 32.380 32.523 -0.143 RESID 140 (K): H 8.140 8.140 8.168 -0.028 RESID 141 (A): N 121.910 121.910 121.016 0.894 RESID 141 (A): HA 4.040 4.040 4.058 -0.018 RESID 141 (A): C 179.530 179.530 179.599 -0.069 RESID 141 (A): CA 55.020 55.020 55.098 -0.078 RESID 141 (A): CB 18.380 18.380 18.234 0.146 RESID 141 (A): H 7.730 7.730 8.093 -0.363 RESID 142 (A): N 120.440 120.440 120.813 -0.373 RESID 142 (A): HA 3.880 3.880 3.959 -0.079 RESID 142 (A): C 180.080 180.080 179.556 0.524 RESID 142 (A): CA 54.900 54.900 55.016 -0.116 RESID 142 (A): CB 18.230 18.230 17.946 0.284 RESID 142 (A): H 8.280 8.280 7.930 0.350 RESID 143 (H): N 118.280 118.280 117.791 0.489 RESID 143 (H): HA 4.350 4.350 4.279 0.071 RESID 143 (H): C 177.350 177.350 178.012 -0.662 RESID 143 (H): CA 59.430 59.430 59.324 0.106 RESID 143 (H): CB 30.750 30.750 29.436 1.315 RESID 143 (H): H 8.030 8.030 8.028 0.002 RESID 144 (L): N 118.820 118.820 119.870 -1.050 RESID 144 (L): HA 3.910 3.910 3.827 0.083 RESID 144 (L): C 179.040 179.040 178.788 0.252 RESID 144 (L): CA 58.080 58.080 58.017 0.063 RESID 144 (L): CB 40.960 40.960 41.332 -0.372 RESID 144 (L): H 7.700 7.700 8.045 -0.345 RESID 145 (F): N 116.920 116.920 117.511 -0.591 RESID 145 (F): HA 4.000 4.000 4.027 -0.027 RESID 145 (F): C 177.900 177.900 177.834 0.066 RESID 145 (F): CA 62.150 62.150 62.357 -0.207 RESID 145 (F): CB 37.750 37.750 37.800 -0.050 RESID 145 (F): H 8.100 8.100 7.663 0.437 RESID 146 (K): N 119.710 119.710 120.412 -0.702 RESID 146 (K): HA 4.130 4.130 4.051 0.079 RESID 146 (K): C 177.750 177.750 178.944 -1.194 RESID 146 (K): CA 58.900 58.900 60.171 -1.271 RESID 146 (K): CB 32.280 32.280 32.456 -0.176 RESID 146 (K): H 8.040 8.040 7.664 0.376 RESID 147 (L): N 118.970 118.970 119.388 -0.418 RESID 147 (L): HA 4.000 4.000 4.044 -0.044 RESID 147 (L): C 180.460 180.460 179.115 1.345 RESID 147 (L): CA 57.470 57.470 57.859 -0.389 RESID 147 (L): CB 42.400 42.400 41.804 0.596 RESID 147 (L): H 7.960 7.960 7.760 0.200 RESID 148 (I): N 121.410 121.410 120.209 1.201 RESID 148 (I): HA 3.540 3.540 3.567 -0.027 RESID 148 (I): C 177.030 177.030 178.300 -1.270 RESID 148 (I): CA 65.400 65.400 65.740 -0.341 RESID 148 (I): CB 37.690 37.690 37.402 0.288 RESID 148 (I): H 8.200 8.200 8.230 -0.030 RESID 149 (E): N 120.450 120.450 118.708 1.742 RESID 149 (E): HA 3.680 3.680 4.091 -0.411 RESID 149 (E): C 178.540 178.540 179.758 -1.218 RESID 149 (E): CA 60.320 60.320 59.308 1.012 RESID 149 (E): CB 28.830 28.830 29.024 -0.194 RESID 149 (E): H 8.680 8.680 8.074 0.606 RESID 150 (G): N 104.450 104.450 106.984 -2.534 RESID 150 (G): C 175.670 175.670 175.979 -0.309 RESID 150 (G): CA 47.250 47.250 46.273 0.977 RESID 150 (G): H 8.180 8.180 7.973 0.207 RESID 151 (Y): N 122.120 122.120 124.789 -2.669 RESID 151 (Y): HA 4.380 4.380 4.148 0.232 RESID 151 (Y): C 179.360 179.360 177.459 1.901 RESID 151 (Y): CA 62.320 62.320 62.424 -0.104 RESID 151 (Y): CB 36.390 36.390 38.778 -2.388 RESID 151 (Y): H 7.910 7.910 8.615 -0.705 RESID 152 (L): N 120.020 120.020 119.277 0.743 RESID 152 (L): HA 4.030 4.030 4.259 -0.229 RESID 152 (L): C 180.320 180.320 178.741 1.579 RESID 152 (L): CA 57.760 57.760 57.666 0.094 RESID 152 (L): CB 41.000 41.000 41.981 -0.981 RESID 152 (L): H 8.630 8.630 8.114 0.516 RESID 153 (K): N 119.730 119.730 119.232 0.498 RESID 153 (K): HA 3.970 3.970 3.950 0.020 RESID 153 (K): C 178.150 178.150 178.344 -0.194 RESID 153 (K): CA 59.400 59.400 59.178 0.222 RESID 153 (K): CB 32.350 32.350 32.351 -0.001 RESID 153 (K): H 8.260 8.260 7.513 0.747 RESID 154 (D): N 117.020 117.020 116.676 0.344 RESID 154 (D): HA 4.000 4.000 4.558 -0.558 RESID 154 (D): C 175.660 175.660 176.117 -0.457 RESID 154 (D): CA 55.030 55.030 55.968 -0.938 RESID 154 (D): H 7.560 7.560 8.040 -0.480 RESID 155 (H): N 117.160 117.160 119.613 -2.453 RESID 155 (H): HA 4.900 4.900 4.955 -0.055 RESID 155 (H): CA 54.150 54.150 52.530 1.620 RESID 155 (H): CB 27.990 27.990 30.858 -2.868 RESID 155 (H): H 7.430 7.430 7.747 -0.317 N HA C CA CB H RESID 4 (Y): -4.814 -0.110 -0.885 0.398 0.466 0.269 RESID 5 (T): 2.808 0.521 -0.304 -0.484 0.514 -0.220 RESID 6 (Y): -1.446 0.476 1.053 0.272 -0.485 0.669 RESID 7 (E): -4.433 0.668 0.944 0.459 0.534 0.882 RESID 8 (N): -3.339 0.042 ----- -0.037 1.294 -0.289 RESID 9 (E): -4.384 0.853 -0.490 -1.074 2.804 -0.449 RESID 10 (F): -4.593 0.182 0.219 -1.367 -1.148 -0.544 RESID 11 (T): -5.998 0.324 -0.094 0.393 1.078 0.709 RESID 12 (S): -2.015 ----- 0.738 -0.534 -0.503 -0.155 RESID 13 (D): 4.576 0.106 -2.304 0.459 -0.412 0.494 RESID 14 (I): 6.778 0.393 ----- -4.061 -0.482 0.195 RESID 15 (P): ----- -0.200 -0.634 0.358 0.945 ----- RESID 16 (A): 0.562 -0.014 ----- 0.070 0.158 0.028 RESID 17 (P): ----- -0.543 0.335 0.622 -0.427 ----- RESID 18 (K): -2.278 -0.080 ----- -0.305 0.437 -1.339 RESID 19 (L): -1.354 -0.447 0.165 0.620 0.114 -0.454 RESID 20 (F): -2.036 -0.410 0.649 1.021 0.006 0.546 RESID 21 (K): -0.639 -0.221 -2.412 0.300 0.602 -0.710 RESID 22 (A): -2.291 0.428 -3.040 1.128 1.628 -0.061 RESID 23 (F): -6.953 0.090 -0.957 -1.797 0.697 0.682 RESID 24 (V): -1.964 0.004 0.957 0.329 -1.925 0.163 RESID 25 (L): -3.040 -0.138 ----- 0.446 -0.824 -0.752 RESID 26 (D): 1.568 0.642 0.914 -0.833 2.489 0.505 RESID 27 (A): 0.744 0.075 0.235 1.181 1.051 -0.530 RESID 28 (D): -1.343 -0.281 -0.853 -1.185 -0.849 -0.257 RESID 29 (N): -2.978 0.065 -0.294 -0.788 0.350 0.185 RESID 30 (L): -1.716 0.336 ----- -0.033 1.242 -0.275 RESID 31 (I): -3.182 0.062 ----- -0.537 -1.371 0.862 RESID 32 (P): ----- 0.318 -0.214 0.843 0.418 ----- RESID 33 (K): -5.511 0.006 -0.109 -0.302 0.501 -0.604 RESID 34 (I): -4.928 0.303 -0.424 -1.645 0.753 0.032 RESID 35 (A): 2.919 0.101 ----- 0.669 0.035 1.447 RESID 36 (P): ----- 0.244 -0.034 -0.418 -0.778 ----- RESID 37 (Q): -2.943 0.120 1.143 -0.744 -0.348 0.191 RESID 38 (A): 3.089 -0.088 0.463 0.420 0.422 0.137 RESID 39 (V): 2.272 -0.183 -1.748 1.988 -2.683 0.254 RESID 40 (K): -0.022 0.166 0.600 -1.654 0.876 0.941 RESID 41 (C): -3.539 0.156 -1.753 -1.865 -0.748 -0.249 RESID 42 (A): -1.084 0.692 -0.464 -0.304 2.385 0.076 RESID 43 (E): -3.172 -0.023 ----- -0.173 1.315 0.518 RESID 44 (I): ----- -0.529 0.242 2.784 -0.549 ----- RESID 45 (L): 1.487 0.133 0.433 -0.116 -0.814 0.228 RESID 46 (E): 0.869 0.093 -1.013 -0.182 0.649 0.174 RESID 47 (G): -2.132 ----- -0.131 -0.755 ----- -0.190 RESID 48 (D): -5.669 0.447 1.322 -1.899 2.795 -0.461 RESID 49 (G): 7.840 ----- 0.556 0.179 ----- 0.204 RESID 50 (G): -1.122 ----- ----- 0.779 ----- 0.051 RESID 51 (P): ----- -0.303 -0.966 1.358 0.184 ----- RESID 52 (G): 0.200 ----- -0.078 -1.106 ----- 0.678 RESID 53 (T): 2.805 0.091 -0.700 0.594 -0.112 0.491 RESID 54 (I): 0.003 0.672 0.036 1.167 1.090 0.141 RESID 55 (K): 1.318 0.259 -1.559 -0.870 1.005 0.117 RESID 56 (K): -0.701 0.548 1.046 -0.788 -0.242 0.272 RESID 57 (I): 5.613 0.252 0.251 0.331 -2.218 0.246 RESID 58 (T): 0.225 0.541 1.022 0.120 0.438 0.373 RESID 59 (F): -1.221 0.259 -1.783 -0.808 0.918 0.331 RESID 60 (G): -7.249 ----- -0.263 -0.272 ----- -0.706 RESID 61 (E): -0.717 -0.303 ----- 1.318 -0.284 -0.129 RESID 62 (G): 0.485 ----- ----- 0.816 ----- 0.164 RESID 66 (G): ----- ----- 4.646 -0.536 ----- ----- RESID 67 (Y): -2.285 -0.125 2.054 -0.247 0.601 0.390 RESID 68 (V): -10.235 0.521 0.454 -1.608 1.086 0.072 RESID 69 (K): -6.121 0.646 0.690 0.839 0.974 -0.458 RESID 70 (H): 1.119 0.701 0.968 -3.507 2.342 0.415 RESID 71 (K): -0.032 0.113 0.700 0.106 -0.529 0.053 RESID 72 (I): 1.909 -0.378 -0.331 1.775 -1.326 0.697 RESID 73 (H): 1.941 0.514 1.343 -0.816 0.215 0.790 RESID 74 (S): 0.032 0.176 0.590 -0.001 1.535 0.554 RESID 75 (I): 7.458 -0.271 -0.551 2.353 -0.775 0.503 RESID 76 (D): 1.109 -0.008 0.575 -1.193 -0.094 0.004 RESID 77 (K): -0.751 0.181 -1.707 -2.340 0.247 0.141 RESID 78 (V): 1.311 0.096 -0.186 -0.451 0.352 0.127 RESID 79 (N): -0.625 -0.114 -1.202 -0.517 1.437 -0.350 RESID 80 (H): 2.449 ----- 0.222 -0.233 0.509 -0.039 RESID 81 (T): -4.453 0.788 0.170 -2.062 0.167 0.031 RESID 82 (Y): -3.271 0.728 0.467 -1.628 -0.144 -0.520 RESID 83 (S): 0.150 0.668 0.496 -0.830 -0.797 1.133 RESID 84 (Y): 2.163 -0.021 -0.788 -0.051 -0.775 -0.203 RESID 85 (S): 1.182 0.388 0.330 -0.025 -1.084 -0.148 RESID 86 (L): 4.464 0.322 -0.668 1.058 0.679 0.997 RESID 87 (I): -10.523 0.891 -0.010 -2.879 0.909 -0.983 RESID 88 (E): 5.249 -0.019 -0.830 2.145 1.885 0.003 RESID 89 (G): 4.405 ----- 0.560 0.009 ----- 0.629 RESID 90 (D): -1.675 -0.044 -0.927 0.670 0.399 -0.134 RESID 91 (A): -0.553 0.091 -0.612 -0.718 0.084 -0.136 RESID 92 (L): 0.151 0.343 -1.169 -1.456 -1.701 0.262 RESID 93 (S): 2.210 0.624 -0.619 -1.582 1.827 0.248 RESID 94 (E): 0.080 -0.085 0.552 1.709 -0.263 0.221 RESID 95 (N): -2.318 -0.143 -0.617 0.276 -1.621 0.746 RESID 96 (I): -0.649 -0.036 ----- -0.112 -0.649 -0.347 RESID 97 (E): 1.180 0.275 ----- 0.947 1.974 -0.546 RESID 98 (K): ----- 0.462 -2.765 -1.622 1.642 ----- RESID 99 (I): 1.561 -0.035 0.087 0.580 -0.106 -0.358 RESID 100 (D): 0.326 0.229 -0.157 -0.706 1.558 0.926 RESID 101 (Y): -2.444 0.247 0.351 0.426 0.092 0.181 RESID 102 (E): 0.336 0.280 0.074 0.522 -0.992 -0.618 RESID 103 (T): 6.212 0.414 -0.001 0.485 0.209 0.313 RESID 104 (K): -0.966 0.418 0.126 0.046 0.006 0.474 RESID 105 (L): -2.827 0.507 -0.329 0.944 0.513 -0.333 RESID 106 (V): 0.330 0.041 0.810 0.136 -0.450 0.012 RESID 107 (S): 1.693 -0.125 0.048 2.834 -1.703 0.529 RESID 108 (A): 3.592 -0.275 ----- 0.994 -0.063 -0.304 RESID 109 (P): ----- 0.127 ----- -1.017 0.578 ----- RESID 110 (H): ----- 0.249 -0.536 -0.977 -0.180 ----- RESID 111 (G): 2.760 ----- 0.272 -0.073 ----- -0.016 RESID 112 (G): -1.247 ----- 1.283 0.055 ----- -0.461 RESID 113 (T): 3.395 0.109 -0.467 0.796 1.577 0.994 RESID 114 (I): 0.220 -0.097 -0.165 0.213 0.422 0.269 RESID 115 (I): 2.784 -0.412 0.111 1.464 -2.425 0.296 RESID 116 (K): -1.114 -0.148 0.624 0.390 -0.405 0.472 RESID 117 (T): -0.728 0.196 0.674 -0.128 0.358 -0.104 RESID 118 (T): 2.277 -0.150 0.002 0.190 -0.629 0.952 RESID 119 (S): 3.236 -0.068 0.648 -1.518 -0.155 0.647 RESID 120 (K): 1.391 0.717 0.754 -0.440 -0.133 1.187 RESID 121 (Y): 1.973 ----- ----- 0.545 0.682 1.007 RESID 122 (H): ----- ----- -0.541 ----- ----- ----- RESID 123 (T): 12.403 0.713 0.679 0.437 -0.302 0.546 RESID 124 (K): -3.519 0.300 -1.195 -2.158 0.907 0.324 RESID 125 (G): 4.812 ----- 0.517 0.284 ----- 0.269 RESID 126 (D): 1.674 0.416 -0.898 -0.515 1.577 0.178 RESID 127 (V): 1.389 0.609 -0.720 -3.172 1.964 -0.840 RESID 128 (E): 8.060 0.002 0.980 -1.346 0.651 0.422 RESID 129 (I): 0.921 -0.371 1.643 0.051 -4.204 -0.770 RESID 130 (K): 4.416 0.016 0.762 -0.059 0.055 0.107 RESID 131 (E): -2.613 -0.018 0.432 -0.831 -0.307 -0.235 RESID 132 (E): 0.423 -0.010 -0.446 0.184 -0.144 0.287 RESID 133 (H): 0.750 0.175 0.450 0.835 1.448 0.026 RESID 134 (V): 0.766 0.076 1.694 -0.314 0.957 -0.701 RESID 135 (K): 1.040 0.105 -0.221 -0.531 -0.184 -0.034 RESID 136 (A): 0.862 0.120 1.346 -0.051 -0.516 0.122 RESID 137 (G): -1.010 ----- 0.958 0.199 ----- 0.073 RESID 138 (K): 1.573 0.212 -0.004 -0.250 0.177 0.152 RESID 139 (E): 0.993 0.308 0.969 -0.263 -0.194 0.412 RESID 140 (K): -0.348 -0.094 0.454 -0.243 -0.143 -0.028 RESID 141 (A): 0.894 -0.018 -0.069 -0.078 0.146 -0.363 RESID 142 (A): -0.373 -0.079 0.524 -0.116 0.284 0.350 RESID 143 (H): 0.489 0.071 -0.662 0.106 1.315 0.002 RESID 144 (L): -1.050 0.083 0.252 0.063 -0.372 -0.345 RESID 145 (F): -0.591 -0.027 0.066 -0.207 -0.050 0.437 RESID 146 (K): -0.702 0.079 -1.194 -1.271 -0.176 0.376 RESID 147 (L): -0.418 -0.044 1.345 -0.389 0.596 0.200 RESID 148 (I): 1.201 -0.027 -1.270 -0.341 0.288 -0.030 RESID 149 (E): 1.742 -0.411 -1.218 1.012 -0.194 0.606 RESID 150 (G): -2.534 ----- -0.309 0.977 ----- 0.207 RESID 151 (Y): -2.669 0.232 1.901 -0.104 -2.388 -0.705 RESID 152 (L): 0.743 -0.229 1.579 0.094 -0.981 0.516 RESID 153 (K): 0.498 0.020 -0.194 0.222 -0.001 0.747 RESID 154 (D): 0.344 -0.558 -0.457 -0.938 ----- -0.480 RESID 155 (H): -2.453 -0.055 ----- 1.620 -2.868 -0.317 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 139 Average Difference: 0.080 +/- 3.325 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 159 Average Difference: -0.146 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 131 Average Difference: -0.023 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 149 Average Difference: 0.132 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 135 Average Difference: -0.144 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 139 Average Difference: -0.119 +/- 0.486 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 119.868 0.042 RESID 3 (V): HA 4.920 4.920 4.310 0.610 RESID 3 (V): CA 61.020 61.020 61.070 -0.050 RESID 3 (V): CB 34.130 34.130 33.407 0.723 RESID 3 (V): H 7.630 7.630 7.873 -0.243 RESID 4 (Y): N 119.930 119.930 124.901 -4.971 RESID 4 (Y): HA 4.670 4.670 4.684 -0.014 RESID 4 (Y): C 174.670 174.670 175.037 -0.367 RESID 4 (Y): CA 57.470 57.470 56.439 1.031 RESID 4 (Y): CB 41.270 41.270 41.179 0.091 RESID 4 (Y): H 8.660 8.660 8.545 0.115 RESID 5 (T): N 119.930 119.930 118.540 1.390 RESID 5 (T): HA 5.290 5.290 5.052 0.238 RESID 5 (T): C 173.180 173.180 173.269 -0.089 RESID 5 (T): CA 61.780 61.780 61.467 0.313 RESID 5 (T): CB 70.360 70.360 70.041 0.319 RESID 5 (T): H 8.230 8.230 8.265 -0.035 RESID 6 (Y): N 125.060 125.060 125.431 -0.371 RESID 6 (Y): HA 5.290 5.290 4.799 0.491 RESID 6 (Y): C 174.380 174.380 174.194 0.186 RESID 6 (Y): CA 57.110 57.110 56.926 0.184 RESID 6 (Y): CB 41.850 41.850 41.845 0.005 RESID 6 (Y): H 9.210 9.210 8.562 0.648 RESID 7 (E): N 122.360 122.360 123.348 -0.988 RESID 7 (E): HA 5.360 5.360 5.072 0.288 RESID 7 (E): C 175.390 175.390 175.141 0.249 RESID 7 (E): CA 54.980 54.980 54.801 0.179 RESID 7 (E): CB 33.050 33.050 32.642 0.408 RESID 7 (E): H 8.830 8.830 8.755 0.075 RESID 8 (N): N 119.960 119.960 124.252 -4.292 RESID 8 (N): HA 5.100 5.100 5.068 0.032 RESID 8 (N): CA 52.620 52.620 52.309 0.311 RESID 8 (N): CB 43.210 43.210 41.435 1.775 RESID 8 (N): H 8.800 8.800 9.070 -0.270 RESID 9 (E): N 121.420 121.420 124.878 -3.458 RESID 9 (E): HA 5.600 5.600 4.608 0.992 RESID 9 (E): C 174.590 174.590 175.045 -0.455 RESID 9 (E): CA 54.770 54.770 55.672 -0.902 RESID 9 (E): CB 33.750 33.750 31.202 2.548 RESID 9 (E): H 8.330 8.330 8.758 -0.428 RESID 10 (F): N 121.240 121.240 125.153 -3.913 RESID 10 (F): HA 5.020 5.020 4.857 0.163 RESID 10 (F): C 173.880 173.880 173.162 0.718 RESID 10 (F): CA 55.550 55.550 57.448 -1.898 RESID 10 (F): CB 41.470 41.470 43.103 -1.633 RESID 10 (F): H 8.760 8.760 9.005 -0.245 RESID 11 (T): N 113.110 113.110 117.316 -4.206 RESID 11 (T): HA 5.170 5.170 4.797 0.373 RESID 11 (T): C 173.530 173.530 173.082 0.448 RESID 11 (T): CA 60.940 60.940 59.981 0.959 RESID 11 (T): CB 71.260 71.260 70.787 0.473 RESID 11 (T): H 8.470 8.470 7.383 1.087 RESID 12 (S): N 115.490 115.490 117.694 -2.204 RESID 12 (S): C 173.530 173.530 172.861 0.669 RESID 12 (S): CA 56.460 56.460 57.130 -0.670 RESID 12 (S): CB 66.320 66.320 65.951 0.369 RESID 12 (S): H 8.870 8.870 8.832 0.038 RESID 13 (D): N 126.650 126.650 123.891 2.759 RESID 13 (D): HA 4.740 4.740 4.545 0.195 RESID 13 (D): C 174.520 174.520 175.238 -0.718 RESID 13 (D): CA 55.030 55.030 54.194 0.836 RESID 13 (D): CB 41.000 41.000 41.263 -0.263 RESID 13 (D): H 9.060 9.060 8.652 0.408 RESID 14 (I): N 123.580 123.580 115.232 8.348 RESID 14 (I): HA 4.350 4.350 3.997 0.353 RESID 14 (I): CA 57.390 57.390 60.179 -2.789 RESID 14 (I): CB 37.340 37.340 36.540 0.800 RESID 14 (I): H 8.470 8.470 8.177 0.293 RESID 15 (P): HA 4.440 4.440 4.627 -0.187 RESID 15 (P): C 177.130 177.130 177.688 -0.558 RESID 15 (P): CA 63.070 63.070 62.658 0.412 RESID 15 (P): CB 33.450 33.450 32.617 0.833 RESID 16 (A): N 126.780 126.780 126.567 0.213 RESID 16 (A): HA 4.000 4.000 3.994 0.007 RESID 16 (A): CA 57.100 57.100 56.905 0.195 RESID 16 (A): CB 16.300 16.300 16.061 0.239 RESID 16 (A): H 8.570 8.570 8.515 0.055 RESID 17 (P): HA 3.900 3.900 4.379 -0.479 RESID 17 (P): C 179.610 179.610 179.129 0.481 RESID 17 (P): CA 66.010 66.010 65.324 0.686 RESID 17 (P): CB 30.900 30.900 31.273 -0.373 RESID 18 (K): N 116.630 116.630 118.652 -2.022 RESID 18 (K): HA 4.140 4.140 4.174 -0.034 RESID 18 (K): CA 59.270 59.270 59.425 -0.155 RESID 18 (K): CB 32.320 32.320 31.767 0.553 RESID 18 (K): H 6.710 6.710 8.060 -1.350 RESID 19 (L): N 118.930 118.930 120.827 -1.897 RESID 19 (L): HA 3.840 3.840 4.237 -0.398 RESID 19 (L): C 178.380 178.380 178.226 0.154 RESID 19 (L): CA 57.430 57.430 56.970 0.460 RESID 19 (L): CB 42.090 42.090 41.841 0.249 RESID 19 (L): H 7.950 7.950 8.126 -0.176 RESID 20 (F): N 118.660 118.660 120.544 -1.884 RESID 20 (F): HA 3.850 3.850 4.109 -0.259 RESID 20 (F): C 177.680 177.680 177.159 0.521 RESID 20 (F): CA 62.880 62.880 62.276 0.604 RESID 20 (F): CB 39.420 39.420 39.162 0.258 RESID 20 (F): H 9.040 9.040 8.487 0.553 RESID 21 (K): N 118.430 118.430 119.097 -0.667 RESID 21 (K): HA 3.770 3.770 3.905 -0.135 RESID 21 (K): C 176.400 176.400 178.840 -2.440 RESID 21 (K): CA 60.160 60.160 59.827 0.333 RESID 21 (K): CB 33.000 33.000 32.382 0.618 RESID 21 (K): H 7.630 7.630 8.087 -0.457 RESID 22 (A): N 118.710 118.710 120.353 -1.643 RESID 22 (A): HA 4.770 4.770 4.277 0.493 RESID 22 (A): C 175.450 175.450 178.658 -3.208 RESID 22 (A): CA 55.540 55.540 54.223 1.317 RESID 22 (A): CB 20.200 20.200 18.238 1.962 RESID 22 (A): H 7.390 7.390 7.507 -0.117 RESID 23 (F): N 109.720 109.720 117.434 -7.714 RESID 23 (F): HA 4.240 4.240 4.261 -0.021 RESID 23 (F): C 174.130 174.130 175.310 -1.180 RESID 23 (F): CA 58.320 58.320 60.310 -1.990 RESID 23 (F): CB 40.440 40.440 40.680 -0.240 RESID 23 (F): H 8.400 8.400 7.715 0.685 RESID 24 (V): N 113.250 113.250 112.699 0.551 RESID 24 (V): HA 3.320 3.320 3.732 -0.412 RESID 24 (V): C 177.660 177.660 176.969 0.691 RESID 24 (V): CA 63.500 63.500 62.996 0.504 RESID 24 (V): CB 30.880 30.880 32.385 -1.504 RESID 24 (V): H 7.220 7.220 7.642 -0.422 RESID 25 (L): N 116.250 116.250 121.032 -4.782 RESID 25 (L): HA 3.890 3.890 4.138 -0.248 RESID 25 (L): CA 57.910 57.910 57.308 0.602 RESID 25 (L): CB 41.000 41.000 42.014 -1.014 RESID 25 (L): H 7.180 7.180 8.162 -0.982 RESID 26 (D): N 117.160 117.160 116.319 0.841 RESID 26 (D): HA 5.300 5.300 4.669 0.631 RESID 26 (D): C 177.300 177.300 176.354 0.946 RESID 26 (D): CA 53.170 53.170 53.890 -0.720 RESID 26 (D): CB 42.920 42.920 40.746 2.174 RESID 26 (D): H 8.070 8.070 7.655 0.415 RESID 27 (A): N 123.040 123.040 123.013 0.027 RESID 27 (A): HA 3.760 3.760 3.747 0.013 RESID 27 (A): C 178.900 178.900 179.006 -0.106 RESID 27 (A): CA 56.040 56.040 54.975 1.065 RESID 27 (A): CB 19.430 19.430 18.519 0.911 RESID 27 (A): H 6.360 6.360 6.899 -0.539 RESID 28 (D): N 115.060 115.060 117.722 -2.662 RESID 28 (D): HA 3.980 3.980 4.200 -0.220 RESID 28 (D): C 175.850 175.850 176.715 -0.865 RESID 28 (D): CA 55.540 55.540 56.819 -1.279 RESID 28 (D): CB 39.640 39.640 40.625 -0.985 RESID 28 (D): H 8.290 8.290 8.439 -0.149 RESID 29 (N): N 113.110 113.110 115.338 -2.228 RESID 29 (N): HA 4.730 4.730 4.567 0.163 RESID 29 (N): C 176.430 176.430 177.024 -0.594 RESID 29 (N): CA 53.610 53.610 55.019 -1.409 RESID 29 (N): CB 40.260 40.260 39.064 1.196 RESID 29 (N): H 7.360 7.360 7.708 -0.348 RESID 30 (L): N 120.630 120.630 122.202 -1.572 RESID 30 (L): HA 4.020 4.020 4.025 -0.005 RESID 30 (L): CA 57.800 57.800 57.362 0.438 RESID 30 (L): CB 42.780 42.780 41.861 0.919 RESID 30 (L): H 8.320 8.320 8.553 -0.233 RESID 31 (I): N 116.170 116.170 120.017 -3.847 RESID 31 (I): HA 3.650 3.650 3.612 0.038 RESID 31 (I): CA 66.800 66.800 67.526 -0.726 RESID 31 (I): CB 33.910 33.910 35.183 -1.273 RESID 31 (I): H 8.140 8.140 8.321 -0.181 RESID 32 (P): HA 4.520 4.520 4.240 0.280 RESID 32 (P): C 177.680 177.680 177.413 0.267 RESID 32 (P): CA 65.520 65.520 64.734 0.786 RESID 32 (P): CB 31.520 31.520 31.184 0.336 RESID 33 (K): N 112.410 112.410 117.241 -4.831 RESID 33 (K): HA 4.150 4.150 4.063 0.087 RESID 33 (K): C 178.220 178.220 178.059 0.161 RESID 33 (K): CA 58.290 58.290 58.571 -0.281 RESID 33 (K): CB 32.910 32.910 32.090 0.820 RESID 33 (K): H 6.880 6.880 7.083 -0.203 RESID 34 (I): N 112.260 112.260 116.248 -3.988 RESID 34 (I): HA 4.320 4.320 3.978 0.342 RESID 34 (I): C 175.920 175.920 176.279 -0.359 RESID 34 (I): CA 61.820 61.820 63.404 -1.585 RESID 34 (I): CB 39.350 39.350 38.664 0.686 RESID 34 (I): H 7.560 7.560 7.531 0.029 RESID 35 (A): N 124.420 124.420 121.326 3.094 RESID 35 (A): HA 4.970 4.970 4.845 0.125 RESID 35 (A): CA 50.360 50.360 49.829 0.531 RESID 35 (A): CB 19.260 19.260 19.349 -0.089 RESID 35 (A): H 8.820 8.820 7.341 1.479 RESID 36 (P): HA 4.730 4.730 4.283 0.447 RESID 36 (P): C 177.890 177.890 177.786 0.104 RESID 36 (P): CA 64.240 64.240 64.559 -0.319 RESID 36 (P): CB 31.680 31.680 32.438 -0.757 RESID 37 (Q): N 115.580 115.580 117.239 -1.659 RESID 37 (Q): HA 4.250 4.250 4.166 0.084 RESID 37 (Q): C 177.740 177.740 176.770 0.970 RESID 37 (Q): CA 57.310 57.310 57.540 -0.230 RESID 37 (Q): CB 27.520 27.520 27.970 -0.450 RESID 37 (Q): H 8.660 8.660 8.335 0.325 RESID 38 (A): N 123.250 123.250 120.953 2.297 RESID 38 (A): HA 4.390 4.390 4.317 0.073 RESID 38 (A): C 177.850 177.850 177.193 0.657 RESID 38 (A): CA 53.500 53.500 53.968 -0.468 RESID 38 (A): CB 19.830 19.830 19.378 0.452 RESID 38 (A): H 8.030 8.030 7.550 0.480 RESID 39 (V): N 117.330 117.330 109.684 7.646 RESID 39 (V): HA 4.130 4.130 4.274 -0.144 RESID 39 (V): C 172.750 172.750 174.728 -1.978 RESID 39 (V): CA 62.450 62.450 60.237 2.213 RESID 39 (V): CB 32.630 32.630 34.523 -1.893 RESID 39 (V): H 7.660 7.660 7.137 0.523 RESID 40 (K): N 125.270 125.270 121.599 3.671 RESID 40 (K): HA 4.460 4.460 4.179 0.281 RESID 40 (K): C 177.240 177.240 176.168 1.072 RESID 40 (K): CA 57.450 57.450 58.512 -1.062 RESID 40 (K): CB 34.000 34.000 33.579 0.421 RESID 40 (K): H 8.910 8.910 8.712 0.198 RESID 41 (C): N 112.210 112.210 114.030 -1.820 RESID 41 (C): HA 4.560 4.560 4.543 0.017 RESID 41 (C): C 170.900 170.900 172.770 -1.870 RESID 41 (C): CA 57.020 57.020 57.546 -0.526 RESID 41 (C): CB 29.800 29.800 29.666 0.134 RESID 41 (C): H 7.680 7.680 7.575 0.105 RESID 42 (A): N 125.620 125.620 125.873 -0.253 RESID 42 (A): HA 5.220 5.220 4.587 0.633 RESID 42 (A): C 175.690 175.690 176.127 -0.437 RESID 42 (A): CA 50.980 50.980 51.342 -0.362 RESID 42 (A): CB 22.000 22.000 19.392 2.608 RESID 42 (A): H 8.700 8.700 8.754 -0.054 RESID 43 (E): N 120.730 120.730 125.093 -4.363 RESID 43 (E): HA 4.660 4.660 4.672 -0.012 RESID 43 (E): CA 54.370 54.370 54.464 -0.094 RESID 43 (E): CB 34.120 34.120 33.498 0.622 RESID 43 (E): H 8.810 8.810 8.424 0.386 RESID 44 (I): HA 4.040 4.040 4.471 -0.431 RESID 44 (I): C 176.190 176.190 175.930 0.260 RESID 44 (I): CA 61.990 61.990 60.866 1.124 RESID 44 (I): CB 37.780 37.780 38.437 -0.657 RESID 45 (L): N 129.030 129.030 129.526 -0.496 RESID 45 (L): HA 4.450 4.450 4.252 0.198 RESID 45 (L): C 177.270 177.270 176.629 0.641 RESID 45 (L): CA 56.010 56.010 56.670 -0.660 RESID 45 (L): CB 42.480 42.480 43.056 -0.576 RESID 45 (L): H 9.090 9.090 8.988 0.102 RESID 46 (E): N 116.640 116.640 113.840 2.800 RESID 46 (E): HA 4.610 4.610 4.462 0.148 RESID 46 (E): C 174.840 174.840 175.734 -0.894 RESID 46 (E): CA 55.610 55.610 55.349 0.261 RESID 46 (E): CB 33.570 33.570 32.983 0.587 RESID 46 (E): H 7.700 7.700 7.484 0.216 RESID 47 (G): N 110.230 110.230 110.194 0.036 RESID 47 (G): C 173.630 173.630 173.847 -0.217 RESID 47 (G): CA 44.680 44.680 45.783 -1.103 RESID 47 (G): H 8.620 8.620 8.781 -0.161 RESID 48 (D): N 115.220 115.220 120.716 -5.496 RESID 48 (D): HA 4.770 4.770 4.332 0.438 RESID 48 (D): C 177.340 177.340 176.065 1.275 RESID 48 (D): CA 52.920 52.920 54.810 -1.890 RESID 48 (D): CB 41.680 41.680 39.401 2.279 RESID 48 (D): H 7.960 7.960 8.414 -0.454 RESID 49 (G): N 110.900 110.900 101.713 9.187 RESID 49 (G): C 174.750 174.750 174.253 0.497 RESID 49 (G): CA 45.310 45.310 45.197 0.113 RESID 49 (G): H 8.750 8.750 8.478 0.272 RESID 50 (G): N 107.020 107.020 108.519 -1.499 RESID 50 (G): CA 43.600 43.600 42.687 0.913 RESID 50 (G): H 8.300 8.300 8.308 -0.008 RESID 51 (P): HA 3.960 3.960 4.297 -0.337 RESID 51 (P): C 176.780 176.780 176.935 -0.155 RESID 51 (P): CA 65.000 65.000 63.245 1.756 RESID 51 (P): CB 31.870 31.870 31.962 -0.092 RESID 52 (G): N 114.320 114.320 114.653 -0.333 RESID 52 (G): C 174.170 174.170 174.367 -0.197 RESID 52 (G): CA 44.680 44.680 45.599 -0.918 RESID 52 (G): H 9.240 9.240 8.824 0.416 RESID 53 (T): N 118.900 118.900 116.175 2.725 RESID 53 (T): HA 4.660 4.660 4.561 0.099 RESID 53 (T): C 173.510 173.510 174.150 -0.640 RESID 53 (T): CA 64.580 64.580 63.253 1.327 RESID 53 (T): CB 70.070 70.070 69.858 0.212 RESID 53 (T): H 7.910 7.910 7.431 0.479 RESID 54 (I): N 124.830 124.830 126.050 -1.220 RESID 54 (I): HA 5.310 5.310 4.601 0.709 RESID 54 (I): C 175.260 175.260 174.753 0.507 RESID 54 (I): CA 59.870 59.870 60.525 -0.655 RESID 54 (I): CB 39.450 39.450 39.887 -0.437 RESID 54 (I): H 8.550 8.550 8.504 0.046 RESID 55 (K): N 126.970 126.970 126.773 0.197 RESID 55 (K): HA 5.300 5.300 5.241 0.059 RESID 55 (K): C 173.950 173.950 175.189 -1.239 RESID 55 (K): CA 53.830 53.830 54.503 -0.673 RESID 55 (K): CB 36.730 36.730 35.875 0.855 RESID 55 (K): H 9.400 9.400 9.066 0.334 RESID 56 (K): N 124.220 124.220 123.282 0.938 RESID 56 (K): HA 5.280 5.280 4.912 0.368 RESID 56 (K): C 175.230 175.230 174.513 0.717 RESID 56 (K): CA 54.790 54.790 55.574 -0.784 RESID 56 (K): CB 36.060 36.060 36.303 -0.243 RESID 56 (K): H 9.360 9.360 9.099 0.261 RESID 57 (I): N 132.380 132.380 127.747 4.633 RESID 57 (I): HA 4.640 4.640 4.522 0.118 RESID 57 (I): C 174.840 174.840 174.996 -0.156 RESID 57 (I): CA 60.480 60.480 59.831 0.649 RESID 57 (I): CB 39.270 39.270 41.563 -2.293 RESID 57 (I): H 9.240 9.240 9.351 -0.111 RESID 58 (T): N 122.310 122.310 121.559 0.751 RESID 58 (T): HA 5.180 5.180 4.849 0.331 RESID 58 (T): C 174.260 174.260 173.391 0.869 RESID 58 (T): CA 61.720 61.720 61.452 0.268 RESID 58 (T): CB 70.640 70.640 70.334 0.306 RESID 58 (T): H 8.720 8.720 8.347 0.373 RESID 59 (F): N 124.570 124.570 125.198 -0.628 RESID 59 (F): HA 5.020 5.020 4.898 0.122 RESID 59 (F): C 174.510 174.510 176.926 -2.416 RESID 59 (F): CA 56.450 56.450 57.128 -0.678 RESID 59 (F): CB 41.010 41.010 40.542 0.468 RESID 59 (F): H 8.570 8.570 8.607 -0.036 RESID 60 (G): N 104.600 104.600 111.883 -7.283 RESID 60 (G): C 173.500 173.500 174.644 -1.144 RESID 60 (G): CA 44.830 44.830 44.541 0.289 RESID 60 (G): H 7.800 7.800 8.795 -0.995 RESID 61 (E): N 119.400 119.400 120.278 -0.878 RESID 61 (E): HA 4.110 4.110 4.172 -0.062 RESID 61 (E): CA 56.800 56.800 57.455 -0.655 RESID 61 (E): CB 30.940 30.940 30.086 0.854 RESID 61 (E): H 8.290 8.290 8.159 0.131 RESID 62 (G): N 110.940 110.940 106.953 3.987 RESID 62 (G): CA 46.200 46.200 44.149 2.051 RESID 62 (G): H 8.870 8.870 7.670 1.200 RESID 66 (G): C 176.930 176.930 171.871 5.059 RESID 66 (G): CA 45.080 45.080 46.044 -0.964 RESID 67 (Y): N 115.490 115.490 119.952 -4.462 RESID 67 (Y): HA 5.580 5.580 5.737 -0.157 RESID 67 (Y): C 175.470 175.470 173.499 1.971 RESID 67 (Y): CA 55.920 55.920 56.932 -1.012 RESID 67 (Y): CB 41.720 41.720 41.601 0.119 RESID 67 (Y): H 8.110 8.110 8.243 -0.133 RESID 68 (V): N 111.980 111.980 122.076 -10.096 RESID 68 (V): HA 5.020 5.020 4.419 0.601 RESID 68 (V): C 175.480 175.480 174.650 0.830 RESID 68 (V): CA 59.500 59.500 60.910 -1.410 RESID 68 (V): CB 36.460 36.460 35.003 1.457 RESID 68 (V): H 8.840 8.840 8.791 0.049 RESID 69 (K): N 118.430 118.430 124.551 -6.121 RESID 69 (K): HA 5.700 5.700 4.993 0.707 RESID 69 (K): C 175.740 175.740 175.072 0.668 RESID 69 (K): CA 55.370 55.370 54.568 0.802 RESID 69 (K): CB 36.580 36.580 35.803 0.777 RESID 69 (K): H 8.590 8.590 8.382 0.208 RESID 70 (H): N 122.590 122.590 122.065 0.525 RESID 70 (H): HA 6.190 6.190 5.259 0.931 RESID 70 (H): C 174.590 174.590 174.043 0.547 RESID 70 (H): CA 51.840 51.840 55.618 -3.778 RESID 70 (H): CB 36.010 36.010 32.586 3.424 RESID 70 (H): H 9.160 9.160 8.167 0.993 RESID 71 (K): N 122.760 122.760 124.330 -1.570 RESID 71 (K): HA 5.490 5.490 5.444 0.046 RESID 71 (K): C 175.500 175.500 174.881 0.619 RESID 71 (K): CA 54.040 54.040 53.991 0.049 RESID 71 (K): CB 35.870 35.870 36.018 -0.148 RESID 71 (K): H 9.460 9.460 9.281 0.179 RESID 72 (I): N 127.870 127.870 126.292 1.578 RESID 72 (I): HA 3.880 3.880 4.299 -0.419 RESID 72 (I): C 175.430 175.430 175.719 -0.289 RESID 72 (I): CA 62.400 62.400 60.404 1.996 RESID 72 (I): CB 38.040 38.040 39.655 -1.615 RESID 72 (I): H 9.320 9.320 8.676 0.644 RESID 73 (H): N 127.690 127.690 126.104 1.586 RESID 73 (H): HA 5.120 5.120 4.662 0.458 RESID 73 (H): C 176.240 176.240 174.878 1.362 RESID 73 (H): CA 56.970 56.970 57.919 -0.949 RESID 73 (H): CB 31.940 31.940 31.577 0.363 RESID 73 (H): H 9.080 9.080 8.303 0.777 RESID 74 (S): N 110.900 110.900 112.346 -1.446 RESID 74 (S): HA 4.760 4.760 4.646 0.114 RESID 74 (S): C 172.620 172.620 172.421 0.199 RESID 74 (S): CA 57.880 57.880 57.430 0.450 RESID 74 (S): CB 66.790 66.790 64.886 1.903 RESID 74 (S): H 8.180 8.180 7.959 0.221 RESID 75 (I): N 123.780 123.780 118.811 4.969 RESID 75 (I): HA 4.680 4.680 4.809 -0.129 RESID 75 (I): C 174.010 174.010 174.151 -0.141 RESID 75 (I): CA 62.140 62.140 59.597 2.542 RESID 75 (I): CB 41.310 41.310 41.952 -0.642 RESID 75 (I): H 8.730 8.730 8.375 0.355 RESID 76 (D): N 127.280 127.280 126.393 0.887 RESID 76 (D): HA 5.080 5.080 5.041 0.039 RESID 76 (D): C 176.680 176.680 175.868 0.812 RESID 76 (D): CA 52.130 52.130 53.083 -0.953 RESID 76 (D): CB 41.550 41.550 41.582 -0.032 RESID 76 (D): H 9.110 9.110 9.020 0.090 RESID 77 (K): N 122.400 122.400 123.414 -1.014 RESID 77 (K): HA 3.980 3.980 3.722 0.258 RESID 77 (K): C 175.980 175.980 177.513 -1.533 RESID 77 (K): CA 57.420 57.420 59.592 -2.172 RESID 77 (K): CB 32.780 32.780 32.386 0.394 RESID 77 (K): H 8.890 8.890 8.613 0.277 RESID 78 (V): N 119.300 119.300 116.612 2.688 RESID 78 (V): HA 3.660 3.660 3.538 0.122 RESID 78 (V): C 176.290 176.290 175.882 0.408 RESID 78 (V): CA 64.420 64.420 64.891 -0.471 RESID 78 (V): CB 32.100 32.100 31.860 0.240 RESID 78 (V): H 8.110 8.110 7.981 0.129 RESID 79 (N): N 114.400 114.400 114.683 -0.283 RESID 79 (N): HA 4.480 4.480 4.579 -0.099 RESID 79 (N): C 173.670 173.670 174.910 -1.240 RESID 79 (N): CA 52.540 52.540 52.922 -0.382 RESID 79 (N): CB 39.090 39.090 37.799 1.291 RESID 79 (N): H 7.700 7.700 7.816 -0.116 RESID 80 (H): N 115.530 115.530 112.797 2.733 RESID 80 (H): C 173.450 173.450 173.097 0.353 RESID 80 (H): CA 56.530 56.530 56.896 -0.366 RESID 80 (H): CB 27.200 27.200 26.734 0.466 RESID 80 (H): H 6.980 6.980 7.137 -0.157 RESID 81 (T): N 109.600 109.600 113.959 -4.359 RESID 81 (T): HA 5.730 5.730 5.216 0.514 RESID 81 (T): C 172.980 172.980 172.916 0.064 RESID 81 (T): CA 60.190 60.190 62.296 -2.106 RESID 81 (T): CB 71.740 71.740 71.455 0.285 RESID 81 (T): H 7.990 7.990 7.536 0.454 RESID 82 (Y): N 125.000 125.000 128.449 -3.449 RESID 82 (Y): HA 5.700 5.700 5.088 0.612 RESID 82 (Y): C 173.600 173.600 173.231 0.369 RESID 82 (Y): CA 55.330 55.330 56.701 -1.371 RESID 82 (Y): CB 42.810 42.810 42.344 0.466 RESID 82 (Y): H 9.300 9.300 9.890 -0.590 RESID 83 (S): N 121.820 121.820 123.024 -1.204 RESID 83 (S): HA 5.670 5.670 5.199 0.471 RESID 83 (S): C 173.490 173.490 172.947 0.543 RESID 83 (S): CA 56.420 56.420 56.940 -0.520 RESID 83 (S): CB 65.520 65.520 65.814 -0.294 RESID 83 (S): H 9.090 9.090 8.144 0.946 RESID 84 (Y): N 122.970 122.970 119.619 3.351 RESID 84 (Y): HA 5.230 5.230 5.171 0.059 RESID 84 (Y): C 172.530 172.530 173.277 -0.747 RESID 84 (Y): CA 56.420 56.420 56.832 -0.412 RESID 84 (Y): CB 40.950 40.950 41.384 -0.434 RESID 84 (Y): H 8.790 8.790 9.341 -0.551 RESID 85 (S): N 114.200 114.200 113.429 0.771 RESID 85 (S): HA 5.700 5.700 5.179 0.521 RESID 85 (S): C 173.180 173.180 172.572 0.608 RESID 85 (S): CA 57.510 57.510 57.336 0.174 RESID 85 (S): CB 65.940 65.940 67.272 -1.332 RESID 85 (S): H 9.350 9.350 9.501 -0.151 RESID 86 (L): N 128.880 128.880 124.457 4.423 RESID 86 (L): HA 5.230 5.230 4.832 0.398 RESID 86 (L): C 176.230 176.230 176.774 -0.544 RESID 86 (L): CA 55.590 55.590 54.234 1.356 RESID 86 (L): CB 44.150 44.150 42.888 1.262 RESID 86 (L): H 9.900 9.900 9.313 0.587 RESID 87 (I): N 115.900 115.900 128.518 -12.618 RESID 87 (I): HA 4.930 4.930 4.019 0.911 RESID 87 (I): C 176.080 176.080 175.917 0.163 RESID 87 (I): CA 61.270 61.270 63.366 -2.096 RESID 87 (I): CB 39.830 39.830 38.886 0.944 RESID 87 (I): H 8.180 8.180 8.389 -0.209 RESID 88 (E): N 121.920 121.920 116.441 5.479 RESID 88 (E): HA 4.510 4.510 4.522 -0.012 RESID 88 (E): C 174.020 174.020 174.498 -0.478 RESID 88 (E): CA 57.040 57.040 54.972 2.068 RESID 88 (E): CB 34.970 34.970 33.191 1.779 RESID 88 (E): H 7.650 7.650 7.475 0.175 RESID 89 (G): N 111.650 111.650 107.006 4.644 RESID 89 (G): C 173.800 173.800 173.191 0.609 RESID 89 (G): CA 44.950 44.950 45.127 -0.177 RESID 89 (G): H 8.830 8.830 8.221 0.609 RESID 90 (D): N 119.650 119.650 121.891 -2.241 RESID 90 (D): HA 4.360 4.360 4.231 0.129 RESID 90 (D): C 176.570 176.570 177.776 -1.206 RESID 90 (D): CA 57.040 57.040 56.896 0.144 RESID 90 (D): CB 41.280 41.280 40.819 0.461 RESID 90 (D): H 8.430 8.430 8.563 -0.133 RESID 91 (A): N 118.530 118.530 119.444 -0.914 RESID 91 (A): HA 4.240 4.240 4.191 0.049 RESID 91 (A): C 177.740 177.740 179.122 -1.382 RESID 91 (A): CA 53.210 53.210 54.050 -0.840 RESID 91 (A): CB 19.310 19.310 18.650 0.660 RESID 91 (A): H 7.810 7.810 8.072 -0.262 RESID 92 (L): N 117.330 117.330 116.979 0.351 RESID 92 (L): HA 4.460 4.460 4.289 0.171 RESID 92 (L): C 176.210 176.210 177.154 -0.944 RESID 92 (L): CA 54.020 54.020 55.367 -1.347 RESID 92 (L): CB 40.210 40.210 42.229 -2.019 RESID 92 (L): H 7.600 7.600 7.444 0.156 RESID 93 (S): N 115.780 115.780 112.249 3.531 RESID 93 (S): HA 4.620 4.620 4.062 0.558 RESID 93 (S): C 173.970 173.970 174.693 -0.723 RESID 93 (S): CA 57.730 57.730 59.995 -2.265 RESID 93 (S): CB 64.920 64.920 63.321 1.599 RESID 93 (S): H 7.910 7.910 7.833 0.077 RESID 94 (E): N 119.400 119.400 120.539 -1.139 RESID 94 (E): HA 4.160 4.160 4.192 -0.032 RESID 94 (E): C 176.570 176.570 176.233 0.337 RESID 94 (E): CA 58.700 58.700 57.389 1.311 RESID 94 (E): CB 29.210 29.210 29.613 -0.403 RESID 94 (E): H 8.850 8.850 8.715 0.135 RESID 95 (N): N 113.460 113.460 117.143 -3.683 RESID 95 (N): HA 4.800 4.800 4.793 0.007 RESID 95 (N): C 174.070 174.070 174.428 -0.358 RESID 95 (N): CA 54.120 54.120 54.122 -0.002 RESID 95 (N): CB 39.350 39.350 40.114 -0.764 RESID 95 (N): H 8.290 8.290 7.819 0.471 RESID 96 (I): N 120.610 120.610 120.436 0.174 RESID 96 (I): HA 4.190 4.190 4.170 0.020 RESID 96 (I): CA 60.930 60.930 61.184 -0.254 RESID 96 (I): CB 38.870 38.870 39.217 -0.347 RESID 96 (I): H 7.770 7.770 7.922 -0.152 RESID 97 (E): N 126.670 126.670 125.868 0.802 RESID 97 (E): HA 4.790 4.790 4.529 0.261 RESID 97 (E): CA 56.200 56.200 54.992 1.208 RESID 97 (E): CB 32.950 32.950 30.652 2.298 RESID 97 (E): H 8.460 8.460 8.903 -0.443 RESID 98 (K): HA 4.710 4.710 4.450 0.260 RESID 98 (K): C 173.650 173.650 176.577 -2.927 RESID 98 (K): CA 55.970 55.970 57.210 -1.240 RESID 98 (K): CB 34.800 34.800 33.170 1.630 RESID 99 (I): N 120.290 120.290 120.179 0.111 RESID 99 (I): HA 4.790 4.790 4.613 0.177 RESID 99 (I): C 174.690 174.690 174.657 0.033 RESID 99 (I): CA 60.300 60.300 59.823 0.477 RESID 99 (I): CB 41.550 41.550 41.191 0.359 RESID 99 (I): H 7.720 7.720 8.604 -0.884 RESID 100 (D): N 126.970 126.970 126.629 0.341 RESID 100 (D): HA 5.100 5.100 4.837 0.263 RESID 100 (D): C 174.490 174.490 174.604 -0.114 RESID 100 (D): CA 52.630 52.630 53.110 -0.480 RESID 100 (D): CB 42.850 42.850 41.650 1.200 RESID 100 (D): H 9.220 9.220 8.406 0.814 RESID 101 (Y): N 120.640 120.640 123.167 -2.527 RESID 101 (Y): HA 5.280 5.280 4.835 0.445 RESID 101 (Y): C 175.740 175.740 174.073 1.667 RESID 101 (Y): CA 56.980 56.980 56.608 0.372 RESID 101 (Y): CB 41.640 41.640 41.762 -0.122 RESID 101 (Y): H 9.140 9.140 9.212 -0.072 RESID 102 (E): N 122.040 122.040 122.972 -0.932 RESID 102 (E): HA 5.130 5.130 5.268 -0.138 RESID 102 (E): C 175.360 175.360 175.530 -0.170 RESID 102 (E): CA 55.870 55.870 54.704 1.166 RESID 102 (E): CB 33.070 33.070 34.093 -1.024 RESID 102 (E): H 8.670 8.670 9.480 -0.810 RESID 103 (T): N 125.840 125.840 122.133 3.707 RESID 103 (T): HA 5.580 5.580 5.173 0.407 RESID 103 (T): C 172.780 172.780 172.874 -0.094 RESID 103 (T): CA 62.150 62.150 61.466 0.684 RESID 103 (T): CB 71.750 71.750 71.587 0.163 RESID 103 (T): H 9.550 9.550 9.547 0.003 RESID 104 (K): N 126.990 126.990 127.163 -0.173 RESID 104 (K): HA 5.240 5.240 5.095 0.145 RESID 104 (K): C 174.300 174.300 174.105 0.195 RESID 104 (K): CA 55.330 55.330 54.914 0.416 RESID 104 (K): CB 35.940 35.940 36.221 -0.281 RESID 104 (K): H 9.430 9.430 8.704 0.726 RESID 105 (L): N 124.700 124.700 126.554 -1.854 RESID 105 (L): HA 5.210 5.210 4.687 0.523 RESID 105 (L): C 175.780 175.780 176.134 -0.354 RESID 105 (L): CA 54.620 54.620 53.612 1.008 RESID 105 (L): CB 41.950 41.950 41.491 0.459 RESID 105 (L): H 8.410 8.410 8.698 -0.288 RESID 106 (V): N 123.290 123.290 123.298 -0.008 RESID 106 (V): HA 4.430 4.430 4.279 0.151 RESID 106 (V): C 175.560 175.560 174.337 1.223 RESID 106 (V): CA 60.470 60.470 60.812 -0.341 RESID 106 (V): CB 35.020 35.020 35.837 -0.817 RESID 106 (V): H 9.180 9.180 9.143 0.037 RESID 107 (S): N 121.800 121.800 119.778 2.022 RESID 107 (S): HA 4.660 4.660 4.762 -0.102 RESID 107 (S): C 173.600 173.600 173.363 0.237 RESID 107 (S): CA 59.860 59.860 57.056 2.804 RESID 107 (S): CB 63.250 63.250 64.419 -1.169 RESID 107 (S): H 8.910 8.910 8.392 0.518 RESID 108 (A): N 129.210 129.210 127.897 1.313 RESID 108 (A): HA 4.630 4.630 4.957 -0.327 RESID 108 (A): CA 49.620 49.620 49.218 0.402 RESID 108 (A): CB 18.800 18.800 18.750 0.050 RESID 108 (A): H 8.310 8.310 8.186 0.124 RESID 109 (P): HA 4.420 4.420 4.235 0.185 RESID 109 (P): CA 63.700 63.700 64.974 -1.274 RESID 109 (P): CB 32.200 32.200 31.408 0.792 RESID 110 (H): HA 4.770 4.770 4.453 0.317 RESID 110 (H): C 175.760 175.760 176.251 -0.491 RESID 110 (H): CA 55.390 55.390 57.025 -1.635 RESID 110 (H): CB 29.410 29.410 29.968 -0.558 RESID 111 (G): N 108.720 108.720 107.496 1.224 RESID 111 (G): C 174.390 174.390 173.859 0.531 RESID 111 (G): CA 45.130 45.130 45.216 -0.086 RESID 111 (G): H 7.730 7.730 7.797 -0.067 RESID 112 (G): N 107.670 107.670 108.772 -1.102 RESID 112 (G): C 174.150 174.150 172.981 1.169 RESID 112 (G): CA 44.420 44.420 44.376 0.044 RESID 112 (G): H 7.600 7.600 8.023 -0.423 RESID 113 (T): N 119.830 119.830 115.999 3.831 RESID 113 (T): HA 5.060 5.060 4.857 0.203 RESID 113 (T): C 173.250 173.250 173.686 -0.436 RESID 113 (T): CA 62.990 62.990 62.309 0.681 RESID 113 (T): CB 72.270 72.270 71.158 1.112 RESID 113 (T): H 9.070 9.070 7.988 1.082 RESID 114 (I): N 127.600 127.600 126.883 0.717 RESID 114 (I): HA 4.510 4.510 4.138 0.372 RESID 114 (I): C 174.370 174.370 174.394 -0.024 RESID 114 (I): CA 61.160 61.160 61.262 -0.102 RESID 114 (I): CB 39.970 39.970 39.443 0.527 RESID 114 (I): H 9.490 9.490 9.181 0.309 RESID 115 (I): N 129.200 129.200 126.517 2.683 RESID 115 (I): HA 4.500 4.500 4.808 -0.308 RESID 115 (I): C 175.000 175.000 174.784 0.216 RESID 115 (I): CA 61.400 61.400 59.932 1.468 RESID 115 (I): CB 38.000 38.000 39.812 -1.812 RESID 115 (I): H 9.220 9.220 9.261 -0.042 RESID 116 (K): N 127.550 127.550 128.465 -0.915 RESID 116 (K): HA 5.170 5.170 5.427 -0.257 RESID 116 (K): C 176.300 176.300 175.784 0.516 RESID 116 (K): CA 55.370 55.370 54.763 0.607 RESID 116 (K): CB 34.580 34.580 35.268 -0.688 RESID 116 (K): H 9.130 9.130 8.303 0.827 RESID 117 (T): N 120.940 120.940 122.670 -1.730 RESID 117 (T): HA 5.730 5.730 5.362 0.368 RESID 117 (T): C 174.620 174.620 173.632 0.988 RESID 117 (T): CA 60.990 60.990 61.456 -0.466 RESID 117 (T): CB 71.750 71.750 71.371 0.379 RESID 117 (T): H 9.020 9.020 8.867 0.153 RESID 118 (T): N 125.750 125.750 123.211 2.539 RESID 118 (T): HA 5.170 5.170 5.784 -0.614 RESID 118 (T): C 173.760 173.760 173.454 0.306 RESID 118 (T): CA 61.800 61.800 60.645 1.155 RESID 118 (T): CB 70.720 70.720 71.452 -0.732 RESID 118 (T): H 9.500 9.500 8.804 0.696 RESID 119 (S): N 122.250 122.250 119.603 2.647 RESID 119 (S): HA 5.270 5.270 5.409 -0.139 RESID 119 (S): C 172.960 172.960 172.751 0.209 RESID 119 (S): CA 55.860 55.860 56.760 -0.900 RESID 119 (S): CB 66.720 66.720 66.454 0.266 RESID 119 (S): H 9.410 9.410 8.708 0.702 RESID 120 (K): N 124.120 124.120 121.876 2.244 RESID 120 (K): HA 5.240 5.240 5.158 0.082 RESID 120 (K): C 174.780 174.780 175.119 -0.339 RESID 120 (K): CA 54.830 54.830 54.457 0.373 RESID 120 (K): CB 36.160 36.160 36.428 -0.268 RESID 120 (K): H 9.150 9.150 8.514 0.636 RESID 121 (Y): N 126.500 126.500 121.343 5.157 RESID 121 (Y): CA 58.000 58.000 57.399 0.601 RESID 121 (Y): CB 40.200 40.200 40.421 -0.221 RESID 121 (Y): H 9.800 9.800 8.176 1.624 RESID 122 (H): C 174.670 174.670 174.607 0.063 RESID 123 (T): N 125.750 125.750 114.154 11.596 RESID 123 (T): HA 5.400 5.400 4.716 0.684 RESID 123 (T): C 174.460 174.460 173.895 0.565 RESID 123 (T): CA 60.230 60.230 59.700 0.530 RESID 123 (T): CB 71.260 71.260 71.718 -0.458 RESID 123 (T): H 8.920 8.920 8.441 0.479 RESID 124 (K): N 121.170 121.170 122.860 -1.690 RESID 124 (K): HA 4.760 4.760 4.227 0.533 RESID 124 (K): C 176.450 176.450 177.322 -0.872 RESID 124 (K): CA 55.510 55.510 57.478 -1.968 RESID 124 (K): CB 33.900 33.900 33.038 0.863 RESID 124 (K): H 8.590 8.590 8.402 0.188 RESID 125 (G): N 110.070 110.070 105.947 4.123 RESID 125 (G): C 173.620 173.620 173.228 0.392 RESID 125 (G): CA 45.270 45.270 45.215 0.055 RESID 125 (G): H 8.390 8.390 8.016 0.374 RESID 126 (D): N 120.070 120.070 119.684 0.386 RESID 126 (D): HA 4.670 4.670 4.283 0.387 RESID 126 (D): C 175.580 175.580 176.624 -1.044 RESID 126 (D): CA 54.290 54.290 55.016 -0.726 RESID 126 (D): CB 40.360 40.360 39.525 0.835 RESID 126 (D): H 8.440 8.440 8.090 0.350 RESID 127 (V): N 119.620 119.620 117.815 1.805 RESID 127 (V): HA 4.240 4.240 3.810 0.430 RESID 127 (V): C 174.610 174.610 176.542 -1.932 RESID 127 (V): CA 61.230 61.230 65.353 -4.123 RESID 127 (V): CB 34.250 34.250 32.258 1.992 RESID 127 (V): H 7.620 7.620 8.515 -0.895 RESID 128 (E): N 125.030 125.030 117.822 7.208 RESID 128 (E): HA 4.130 4.130 4.312 -0.182 RESID 128 (E): C 175.680 175.680 174.833 0.847 RESID 128 (E): CA 55.540 55.540 56.309 -0.769 RESID 128 (E): CB 30.790 30.790 29.649 1.141 RESID 128 (E): H 8.330 8.330 7.885 0.445 RESID 129 (I): N 124.070 124.070 122.286 1.784 RESID 129 (I): HA 3.960 3.960 4.360 -0.400 RESID 129 (I): C 175.960 175.960 173.961 1.999 RESID 129 (I): CA 59.350 59.350 60.418 -1.068 RESID 129 (I): CB 36.680 36.680 39.774 -3.094 RESID 129 (I): H 7.380 7.380 8.065 -0.685 RESID 130 (K): N 127.800 127.800 123.201 4.599 RESID 130 (K): HA 4.280 4.280 4.550 -0.270 RESID 130 (K): C 177.660 177.660 176.416 1.244 RESID 130 (K): CA 55.850 55.850 55.796 0.054 RESID 130 (K): CB 32.810 32.810 34.363 -1.553 RESID 130 (K): H 8.790 8.790 8.415 0.375 RESID 131 (E): N 125.060 125.060 127.108 -2.048 RESID 131 (E): HA 3.810 3.810 3.768 0.042 RESID 131 (E): C 178.630 178.630 177.769 0.861 RESID 131 (E): CA 59.510 59.510 60.163 -0.653 RESID 131 (E): CB 29.300 29.300 29.610 -0.310 RESID 131 (E): H 8.880 8.880 9.098 -0.218 RESID 132 (E): N 117.220 117.220 117.065 0.155 RESID 132 (E): HA 3.980 3.980 3.963 0.017 RESID 132 (E): C 178.630 178.630 178.799 -0.169 RESID 132 (E): CA 59.610 59.610 59.249 0.361 RESID 132 (E): CB 28.980 28.980 29.126 -0.146 RESID 132 (E): H 9.200 9.200 8.899 0.301 RESID 133 (H): N 119.810 119.810 119.758 0.052 RESID 133 (H): HA 4.470 4.470 4.300 0.170 RESID 133 (H): C 178.430 178.430 177.427 1.003 RESID 133 (H): CA 59.130 59.130 59.330 -0.200 RESID 133 (H): CB 31.320 31.320 29.623 1.697 RESID 133 (H): H 7.500 7.500 7.585 -0.085 RESID 134 (V): N 120.370 120.370 119.370 1.000 RESID 134 (V): HA 3.650 3.650 3.312 0.338 RESID 134 (V): C 179.170 179.170 177.598 1.572 RESID 134 (V): CA 65.180 65.180 66.611 -1.431 RESID 134 (V): CB 31.710 31.710 30.903 0.807 RESID 134 (V): H 7.290 7.290 7.879 -0.589 RESID 135 (K): N 121.310 121.310 119.957 1.353 RESID 135 (K): HA 3.960 3.960 3.787 0.173 RESID 135 (K): C 178.310 178.310 178.530 -0.220 RESID 135 (K): CA 59.330 59.330 59.638 -0.308 RESID 135 (K): CB 32.180 32.180 32.302 -0.122 RESID 135 (K): H 8.310 8.310 8.175 0.135 RESID 136 (A): N 121.150 121.150 120.282 0.868 RESID 136 (A): HA 4.230 4.230 4.023 0.207 RESID 136 (A): C 180.930 180.930 179.638 1.292 RESID 136 (A): CA 55.020 55.020 54.974 0.047 RESID 136 (A): CB 17.750 17.750 17.949 -0.199 RESID 136 (A): H 7.950 7.950 7.947 0.003 RESID 137 (G): N 105.640 105.640 105.731 -0.091 RESID 137 (G): C 177.000 177.000 176.067 0.933 RESID 137 (G): CA 47.160 47.160 47.286 -0.126 RESID 137 (G): H 7.930 7.930 7.813 0.117 RESID 138 (K): N 124.210 124.210 122.065 2.145 RESID 138 (K): HA 4.230 4.230 4.195 0.035 RESID 138 (K): C 178.860 178.860 179.347 -0.487 RESID 138 (K): CA 59.790 59.790 59.013 0.777 RESID 138 (K): CB 32.670 32.670 31.726 0.944 RESID 138 (K): H 7.960 7.960 7.333 0.627 RESID 139 (E): N 119.720 119.720 119.289 0.431 RESID 139 (E): HA 4.140 4.140 4.093 0.047 RESID 139 (E): C 179.710 179.710 178.881 0.829 RESID 139 (E): CA 59.180 59.180 59.153 0.027 RESID 139 (E): CB 29.300 29.300 29.128 0.172 RESID 139 (E): H 8.370 8.370 7.871 0.499 RESID 140 (K): N 120.270 120.270 120.344 -0.074 RESID 140 (K): HA 4.110 4.110 3.936 0.174 RESID 140 (K): C 179.210 179.210 178.870 0.340 RESID 140 (K): CA 59.610 59.610 59.859 -0.249 RESID 140 (K): CB 32.380 32.380 32.384 -0.004 RESID 140 (K): H 8.140 8.140 7.999 0.141 RESID 141 (A): N 121.910 121.910 121.003 0.907 RESID 141 (A): HA 4.040 4.040 4.094 -0.054 RESID 141 (A): C 179.530 179.530 179.585 -0.055 RESID 141 (A): CA 55.020 55.020 54.952 0.068 RESID 141 (A): CB 18.380 18.380 18.253 0.126 RESID 141 (A): H 7.730 7.730 7.711 0.019 RESID 142 (A): N 120.440 120.440 121.360 -0.920 RESID 142 (A): HA 3.880 3.880 3.889 -0.009 RESID 142 (A): C 180.080 180.080 178.819 1.261 RESID 142 (A): CA 54.900 54.900 55.054 -0.154 RESID 142 (A): CB 18.230 18.230 18.249 -0.019 RESID 142 (A): H 8.280 8.280 7.951 0.329 RESID 143 (H): N 118.280 118.280 118.644 -0.364 RESID 143 (H): HA 4.350 4.350 4.258 0.092 RESID 143 (H): C 177.350 177.350 177.255 0.095 RESID 143 (H): CA 59.430 59.430 59.183 0.247 RESID 143 (H): CB 30.750 30.750 30.059 0.691 RESID 143 (H): H 8.030 8.030 8.037 -0.007 RESID 144 (L): N 118.820 118.820 120.566 -1.746 RESID 144 (L): HA 3.910 3.910 3.719 0.191 RESID 144 (L): C 179.040 179.040 178.207 0.833 RESID 144 (L): CA 58.080 58.080 58.336 -0.256 RESID 144 (L): CB 40.960 40.960 41.479 -0.519 RESID 144 (L): H 7.700 7.700 7.672 0.028 RESID 145 (F): N 116.920 116.920 117.031 -0.111 RESID 145 (F): HA 4.000 4.000 4.043 -0.043 RESID 145 (F): C 177.900 177.900 177.787 0.113 RESID 145 (F): CA 62.150 62.150 62.507 -0.357 RESID 145 (F): CB 37.750 37.750 37.732 0.018 RESID 145 (F): H 8.100 8.100 7.635 0.465 RESID 146 (K): N 119.710 119.710 119.755 -0.045 RESID 146 (K): HA 4.130 4.130 4.079 0.051 RESID 146 (K): C 177.750 177.750 178.439 -0.689 RESID 146 (K): CA 58.900 58.900 59.653 -0.752 RESID 146 (K): CB 32.280 32.280 32.101 0.179 RESID 146 (K): H 8.040 8.040 7.393 0.647 RESID 147 (L): N 118.970 118.970 119.474 -0.504 RESID 147 (L): HA 4.000 4.000 3.737 0.263 RESID 147 (L): C 180.460 180.460 179.013 1.447 RESID 147 (L): CA 57.470 57.470 57.321 0.149 RESID 147 (L): CB 42.400 42.400 41.035 1.365 RESID 147 (L): H 7.960 7.960 7.375 0.585 RESID 148 (I): N 121.410 121.410 120.012 1.398 RESID 148 (I): HA 3.540 3.540 3.714 -0.174 RESID 148 (I): C 177.030 177.030 178.222 -1.192 RESID 148 (I): CA 65.400 65.400 66.219 -0.819 RESID 148 (I): CB 37.690 37.690 37.611 0.079 RESID 148 (I): H 8.200 8.200 8.034 0.166 RESID 149 (E): N 120.450 120.450 120.514 -0.064 RESID 149 (E): HA 3.680 3.680 4.033 -0.353 RESID 149 (E): C 178.540 178.540 179.306 -0.766 RESID 149 (E): CA 60.320 60.320 59.622 0.698 RESID 149 (E): CB 28.830 28.830 29.533 -0.703 RESID 149 (E): H 8.680 8.680 8.515 0.165 RESID 150 (G): N 104.450 104.450 107.416 -2.966 RESID 150 (G): C 175.670 175.670 176.427 -0.757 RESID 150 (G): CA 47.250 47.250 46.830 0.420 RESID 150 (G): H 8.180 8.180 7.606 0.574 RESID 151 (Y): N 122.120 122.120 122.381 -0.261 RESID 151 (Y): HA 4.380 4.380 4.528 -0.148 RESID 151 (Y): C 179.360 179.360 178.781 0.579 RESID 151 (Y): CA 62.320 62.320 59.224 3.096 RESID 151 (Y): CB 36.390 36.390 37.869 -1.479 RESID 151 (Y): H 7.910 7.910 8.109 -0.199 RESID 152 (L): N 120.020 120.020 117.691 2.329 RESID 152 (L): HA 4.030 4.030 4.292 -0.262 RESID 152 (L): C 180.320 180.320 179.210 1.110 RESID 152 (L): CA 57.760 57.760 57.454 0.306 RESID 152 (L): CB 41.000 41.000 41.585 -0.585 RESID 152 (L): H 8.630 8.630 8.631 -0.001 RESID 153 (K): N 119.730 119.730 119.782 -0.052 RESID 153 (K): HA 3.970 3.970 4.172 -0.202 RESID 153 (K): C 178.150 178.150 177.478 0.672 RESID 153 (K): CA 59.400 59.400 58.700 0.700 RESID 153 (K): CB 32.350 32.350 32.893 -0.543 RESID 153 (K): H 8.260 8.260 7.656 0.604 RESID 154 (D): N 117.020 117.020 115.752 1.268 RESID 154 (D): HA 4.000 4.000 4.699 -0.699 RESID 154 (D): C 175.660 175.660 176.432 -0.772 RESID 154 (D): CA 55.030 55.030 53.612 1.418 RESID 154 (D): H 7.560 7.560 7.902 -0.342 RESID 155 (H): N 117.160 117.160 121.892 -4.732 RESID 155 (H): HA 4.900 4.900 4.590 0.310 RESID 155 (H): CA 54.150 54.150 55.471 -1.321 RESID 155 (H): CB 27.990 27.990 30.535 -2.545 RESID 155 (H): H 7.430 7.430 7.636 -0.206 N HA C CA CB H RESID 4 (Y): -4.971 -0.014 -0.367 1.031 0.091 0.115 RESID 5 (T): 1.390 0.238 -0.089 0.313 0.319 -0.035 RESID 6 (Y): -0.371 0.491 0.186 0.184 0.005 0.648 RESID 7 (E): -0.988 0.288 0.249 0.179 0.408 0.075 RESID 8 (N): -4.292 0.032 ----- 0.311 1.775 -0.270 RESID 9 (E): -3.458 0.992 -0.455 -0.902 2.548 -0.428 RESID 10 (F): -3.913 0.163 0.718 -1.898 -1.633 -0.245 RESID 11 (T): -4.206 0.373 0.448 0.959 0.473 1.087 RESID 12 (S): -2.204 ----- 0.669 -0.670 0.369 0.038 RESID 13 (D): 2.759 0.195 -0.718 0.836 -0.263 0.408 RESID 14 (I): 8.348 0.353 ----- -2.789 0.800 0.293 RESID 15 (P): ----- -0.187 -0.558 0.412 0.833 ----- RESID 16 (A): 0.213 0.007 ----- 0.195 0.239 0.055 RESID 17 (P): ----- -0.479 0.481 0.686 -0.373 ----- RESID 18 (K): -2.022 -0.034 ----- -0.155 0.553 -1.350 RESID 19 (L): -1.897 -0.398 0.154 0.460 0.249 -0.176 RESID 20 (F): -1.884 -0.259 0.521 0.604 0.258 0.553 RESID 21 (K): -0.667 -0.135 -2.440 0.333 0.618 -0.457 RESID 22 (A): -1.643 0.493 -3.208 1.317 1.962 -0.117 RESID 23 (F): -7.714 -0.021 -1.180 -1.990 -0.240 0.685 RESID 24 (V): 0.551 -0.412 0.691 0.504 -1.504 -0.422 RESID 25 (L): -4.782 -0.248 ----- 0.602 -1.014 -0.982 RESID 26 (D): 0.841 0.631 0.946 -0.720 2.174 0.415 RESID 27 (A): 0.027 0.013 -0.106 1.065 0.911 -0.539 RESID 28 (D): -2.662 -0.220 -0.865 -1.279 -0.985 -0.149 RESID 29 (N): -2.228 0.163 -0.594 -1.409 1.196 -0.348 RESID 30 (L): -1.572 -0.005 ----- 0.438 0.919 -0.233 RESID 31 (I): -3.847 0.038 ----- -0.726 -1.273 -0.181 RESID 32 (P): ----- 0.280 0.267 0.786 0.336 ----- RESID 33 (K): -4.831 0.087 0.161 -0.281 0.820 -0.203 RESID 34 (I): -3.988 0.342 -0.359 -1.585 0.686 0.029 RESID 35 (A): 3.094 0.125 ----- 0.531 -0.089 1.479 RESID 36 (P): ----- 0.447 0.104 -0.319 -0.757 ----- RESID 37 (Q): -1.659 0.084 0.970 -0.230 -0.450 0.325 RESID 38 (A): 2.297 0.073 0.657 -0.468 0.452 0.480 RESID 39 (V): 7.646 -0.144 -1.978 2.213 -1.893 0.523 RESID 40 (K): 3.671 0.281 1.072 -1.062 0.421 0.198 RESID 41 (C): -1.820 0.017 -1.870 -0.526 0.134 0.105 RESID 42 (A): -0.253 0.633 -0.437 -0.362 2.608 -0.054 RESID 43 (E): -4.363 -0.012 ----- -0.094 0.622 0.386 RESID 44 (I): ----- -0.431 0.260 1.124 -0.657 ----- RESID 45 (L): -0.496 0.198 0.641 -0.660 -0.576 0.102 RESID 46 (E): 2.800 0.148 -0.894 0.261 0.587 0.216 RESID 47 (G): 0.036 ----- -0.217 -1.103 ----- -0.161 RESID 48 (D): -5.496 0.438 1.275 -1.890 2.279 -0.454 RESID 49 (G): 9.187 ----- 0.497 0.113 ----- 0.272 RESID 50 (G): -1.499 ----- ----- 0.913 ----- -0.008 RESID 51 (P): ----- -0.337 -0.155 1.756 -0.092 ----- RESID 52 (G): -0.333 ----- -0.197 -0.918 ----- 0.416 RESID 53 (T): 2.725 0.099 -0.640 1.327 0.212 0.479 RESID 54 (I): -1.220 0.709 0.507 -0.655 -0.437 0.046 RESID 55 (K): 0.197 0.059 -1.239 -0.673 0.855 0.334 RESID 56 (K): 0.938 0.368 0.717 -0.784 -0.243 0.261 RESID 57 (I): 4.633 0.118 -0.156 0.649 -2.293 -0.111 RESID 58 (T): 0.751 0.331 0.869 0.268 0.306 0.373 RESID 59 (F): -0.628 0.122 -2.416 -0.678 0.468 -0.036 RESID 60 (G): -7.283 ----- -1.144 0.289 ----- -0.995 RESID 61 (E): -0.878 -0.062 ----- -0.655 0.854 0.131 RESID 62 (G): 3.987 ----- ----- 2.051 ----- 1.200 RESID 66 (G): ----- ----- 5.059 -0.964 ----- ----- RESID 67 (Y): -4.462 -0.157 1.971 -1.012 0.119 -0.133 RESID 68 (V): -10.096 0.601 0.830 -1.410 1.457 0.049 RESID 69 (K): -6.121 0.707 0.668 0.802 0.777 0.208 RESID 70 (H): 0.525 0.931 0.547 -3.778 3.424 0.993 RESID 71 (K): -1.570 0.046 0.619 0.049 -0.148 0.179 RESID 72 (I): 1.578 -0.419 -0.289 1.996 -1.615 0.644 RESID 73 (H): 1.586 0.458 1.362 -0.949 0.363 0.777 RESID 74 (S): -1.446 0.114 0.199 0.450 1.903 0.221 RESID 75 (I): 4.969 -0.129 -0.141 2.542 -0.642 0.355 RESID 76 (D): 0.887 0.039 0.812 -0.953 -0.032 0.090 RESID 77 (K): -1.014 0.258 -1.533 -2.172 0.394 0.277 RESID 78 (V): 2.688 0.122 0.408 -0.471 0.240 0.129 RESID 79 (N): -0.283 -0.099 -1.240 -0.382 1.291 -0.116 RESID 80 (H): 2.733 ----- 0.353 -0.366 0.466 -0.157 RESID 81 (T): -4.359 0.514 0.064 -2.106 0.285 0.454 RESID 82 (Y): -3.449 0.612 0.369 -1.371 0.466 -0.590 RESID 83 (S): -1.204 0.471 0.543 -0.520 -0.294 0.946 RESID 84 (Y): 3.351 0.059 -0.747 -0.412 -0.434 -0.551 RESID 85 (S): 0.771 0.521 0.608 0.174 -1.332 -0.151 RESID 86 (L): 4.423 0.398 -0.544 1.356 1.262 0.587 RESID 87 (I): -12.618 0.911 0.163 -2.096 0.944 -0.209 RESID 88 (E): 5.479 -0.012 -0.478 2.068 1.779 0.175 RESID 89 (G): 4.644 ----- 0.609 -0.177 ----- 0.609 RESID 90 (D): -2.241 0.129 -1.206 0.144 0.461 -0.133 RESID 91 (A): -0.914 0.049 -1.382 -0.840 0.660 -0.262 RESID 92 (L): 0.351 0.171 -0.944 -1.347 -2.019 0.156 RESID 93 (S): 3.531 0.558 -0.723 -2.265 1.599 0.077 RESID 94 (E): -1.139 -0.032 0.337 1.311 -0.403 0.135 RESID 95 (N): -3.683 0.007 -0.358 -0.002 -0.764 0.471 RESID 96 (I): 0.174 0.020 ----- -0.254 -0.347 -0.152 RESID 97 (E): 0.802 0.261 ----- 1.208 2.298 -0.443 RESID 98 (K): ----- 0.260 -2.927 -1.240 1.630 ----- RESID 99 (I): 0.111 0.177 0.033 0.477 0.359 -0.884 RESID 100 (D): 0.341 0.263 -0.114 -0.480 1.200 0.814 RESID 101 (Y): -2.527 0.445 1.667 0.372 -0.122 -0.072 RESID 102 (E): -0.932 -0.138 -0.170 1.166 -1.024 -0.810 RESID 103 (T): 3.707 0.407 -0.094 0.684 0.163 0.003 RESID 104 (K): -0.173 0.145 0.195 0.416 -0.281 0.726 RESID 105 (L): -1.854 0.523 -0.354 1.008 0.459 -0.288 RESID 106 (V): -0.008 0.151 1.223 -0.341 -0.817 0.037 RESID 107 (S): 2.022 -0.102 0.237 2.804 -1.169 0.518 RESID 108 (A): 1.313 -0.327 ----- 0.402 0.050 0.124 RESID 109 (P): ----- 0.185 ----- -1.274 0.792 ----- RESID 110 (H): ----- 0.317 -0.491 -1.635 -0.558 ----- RESID 111 (G): 1.224 ----- 0.531 -0.086 ----- -0.067 RESID 112 (G): -1.102 ----- 1.169 0.044 ----- -0.423 RESID 113 (T): 3.831 0.203 -0.436 0.681 1.112 1.082 RESID 114 (I): 0.717 0.372 -0.024 -0.102 0.527 0.309 RESID 115 (I): 2.683 -0.308 0.216 1.468 -1.812 -0.042 RESID 116 (K): -0.915 -0.257 0.516 0.607 -0.688 0.827 RESID 117 (T): -1.730 0.368 0.988 -0.466 0.379 0.153 RESID 118 (T): 2.539 -0.614 0.306 1.155 -0.732 0.696 RESID 119 (S): 2.647 -0.139 0.209 -0.900 0.266 0.702 RESID 120 (K): 2.244 0.082 -0.339 0.373 -0.268 0.636 RESID 121 (Y): 5.157 ----- ----- 0.601 -0.221 1.624 RESID 122 (H): ----- ----- 0.063 ----- ----- ----- RESID 123 (T): 11.596 0.684 0.565 0.530 -0.458 0.479 RESID 124 (K): -1.690 0.533 -0.872 -1.968 0.863 0.188 RESID 125 (G): 4.123 ----- 0.392 0.055 ----- 0.374 RESID 126 (D): 0.386 0.387 -1.044 -0.726 0.835 0.350 RESID 127 (V): 1.805 0.430 -1.932 -4.123 1.992 -0.895 RESID 128 (E): 7.208 -0.182 0.847 -0.769 1.141 0.445 RESID 129 (I): 1.784 -0.400 1.999 -1.068 -3.094 -0.685 RESID 130 (K): 4.599 -0.270 1.244 0.054 -1.553 0.375 RESID 131 (E): -2.048 0.042 0.861 -0.653 -0.310 -0.218 RESID 132 (E): 0.155 0.017 -0.169 0.361 -0.146 0.301 RESID 133 (H): 0.052 0.170 1.003 -0.200 1.697 -0.085 RESID 134 (V): 1.000 0.338 1.572 -1.431 0.807 -0.589 RESID 135 (K): 1.353 0.173 -0.220 -0.308 -0.122 0.135 RESID 136 (A): 0.868 0.207 1.292 0.047 -0.199 0.003 RESID 137 (G): -0.091 ----- 0.933 -0.126 ----- 0.117 RESID 138 (K): 2.145 0.035 -0.487 0.777 0.944 0.627 RESID 139 (E): 0.431 0.047 0.829 0.027 0.172 0.499 RESID 140 (K): -0.074 0.174 0.340 -0.249 -0.004 0.141 RESID 141 (A): 0.907 -0.054 -0.055 0.068 0.126 0.019 RESID 142 (A): -0.920 -0.009 1.261 -0.154 -0.019 0.329 RESID 143 (H): -0.364 0.092 0.095 0.247 0.691 -0.007 RESID 144 (L): -1.746 0.191 0.833 -0.256 -0.519 0.028 RESID 145 (F): -0.111 -0.043 0.113 -0.357 0.018 0.465 RESID 146 (K): -0.045 0.051 -0.689 -0.752 0.179 0.647 RESID 147 (L): -0.504 0.263 1.447 0.149 1.365 0.585 RESID 148 (I): 1.398 -0.174 -1.192 -0.819 0.079 0.166 RESID 149 (E): -0.064 -0.353 -0.766 0.698 -0.703 0.165 RESID 150 (G): -2.966 ----- -0.757 0.420 ----- 0.574 RESID 151 (Y): -0.261 -0.148 0.579 3.096 -1.479 -0.199 RESID 152 (L): 2.329 -0.262 1.110 0.306 -0.585 -0.001 RESID 153 (K): -0.052 -0.202 0.672 0.700 -0.543 0.604 RESID 154 (D): 1.268 -0.699 -0.772 1.418 ----- -0.342 RESID 155 (H): -4.732 0.310 ----- -1.321 -2.545 -0.206 DATA CS_STAT_INFO N RMS: 3.386 ppm Count: 139 Average Difference: 0.022 +/- 3.399 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 159 Average Difference: -0.127 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 131 Average Difference: -0.062 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 149 Average Difference: 0.102 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 135 Average Difference: -0.180 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 139 Average Difference: -0.131 +/- 0.476 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 121.076 -1.166 RESID 3 (V): HA 4.920 4.920 3.998 0.922 RESID 3 (V): CA 61.020 61.020 61.437 -0.417 RESID 3 (V): CB 34.130 34.130 32.896 1.234 RESID 3 (V): H 7.630 7.630 7.859 -0.229 RESID 4 (Y): N 119.930 119.930 124.005 -4.075 RESID 4 (Y): HA 4.670 4.670 4.715 -0.045 RESID 4 (Y): C 174.670 174.670 175.618 -0.948 RESID 4 (Y): CA 57.470 57.470 56.981 0.489 RESID 4 (Y): CB 41.270 41.270 40.715 0.555 RESID 4 (Y): H 8.660 8.660 8.282 0.378 RESID 5 (T): N 119.930 119.930 118.650 1.280 RESID 5 (T): HA 5.290 5.290 4.830 0.460 RESID 5 (T): C 173.180 173.180 173.448 -0.268 RESID 5 (T): CA 61.780 61.780 62.042 -0.262 RESID 5 (T): CB 70.360 70.360 70.004 0.356 RESID 5 (T): H 8.230 8.230 8.462 -0.232 RESID 6 (Y): N 125.060 125.060 126.418 -1.358 RESID 6 (Y): HA 5.290 5.290 4.811 0.479 RESID 6 (Y): C 174.380 174.380 173.222 1.158 RESID 6 (Y): CA 57.110 57.110 56.858 0.252 RESID 6 (Y): CB 41.850 41.850 42.491 -0.641 RESID 6 (Y): H 9.210 9.210 8.542 0.668 RESID 7 (E): N 122.360 122.360 127.092 -4.732 RESID 7 (E): HA 5.360 5.360 4.748 0.612 RESID 7 (E): C 175.390 175.390 174.354 1.036 RESID 7 (E): CA 54.980 54.980 54.507 0.473 RESID 7 (E): CB 33.050 33.050 32.404 0.646 RESID 7 (E): H 8.830 8.830 7.936 0.894 RESID 8 (N): N 119.960 119.960 124.539 -4.579 RESID 8 (N): HA 5.100 5.100 5.065 0.035 RESID 8 (N): CA 52.620 52.620 52.143 0.477 RESID 8 (N): CB 43.210 43.210 41.886 1.324 RESID 8 (N): H 8.800 8.800 9.180 -0.380 RESID 9 (E): N 121.420 121.420 125.409 -3.989 RESID 9 (E): HA 5.600 5.600 4.810 0.790 RESID 9 (E): C 174.590 174.590 175.166 -0.576 RESID 9 (E): CA 54.770 54.770 55.614 -0.844 RESID 9 (E): CB 33.750 33.750 31.104 2.646 RESID 9 (E): H 8.330 8.330 8.783 -0.453 RESID 10 (F): N 121.240 121.240 125.966 -4.726 RESID 10 (F): HA 5.020 5.020 4.902 0.118 RESID 10 (F): C 173.880 173.880 173.613 0.267 RESID 10 (F): CA 55.550 55.550 57.251 -1.701 RESID 10 (F): CB 41.470 41.470 43.270 -1.800 RESID 10 (F): H 8.760 8.760 9.242 -0.482 RESID 11 (T): N 113.110 113.110 118.531 -5.421 RESID 11 (T): HA 5.170 5.170 4.877 0.293 RESID 11 (T): C 173.530 173.530 173.432 0.098 RESID 11 (T): CA 60.940 60.940 59.974 0.966 RESID 11 (T): CB 71.260 71.260 70.576 0.684 RESID 11 (T): H 8.470 8.470 7.633 0.837 RESID 12 (S): N 115.490 115.490 119.089 -3.599 RESID 12 (S): C 173.530 173.530 173.468 0.062 RESID 12 (S): CA 56.460 56.460 56.161 0.299 RESID 12 (S): CB 66.320 66.320 66.609 -0.289 RESID 12 (S): H 8.870 8.870 8.895 -0.025 RESID 13 (D): N 126.650 126.650 121.819 4.831 RESID 13 (D): HA 4.740 4.740 4.686 0.054 RESID 13 (D): C 174.520 174.520 176.329 -1.809 RESID 13 (D): CA 55.030 55.030 54.422 0.608 RESID 13 (D): CB 41.000 41.000 41.038 -0.039 RESID 13 (D): H 9.060 9.060 8.494 0.566 RESID 14 (I): N 123.580 123.580 116.594 6.986 RESID 14 (I): HA 4.350 4.350 3.894 0.456 RESID 14 (I): CA 57.390 57.390 60.619 -3.229 RESID 14 (I): CB 37.340 37.340 36.629 0.711 RESID 14 (I): H 8.470 8.470 8.285 0.185 RESID 15 (P): HA 4.440 4.440 4.579 -0.139 RESID 15 (P): C 177.130 177.130 177.772 -0.642 RESID 15 (P): CA 63.070 63.070 62.307 0.763 RESID 15 (P): CB 33.450 33.450 32.818 0.632 RESID 16 (A): N 126.780 126.780 125.708 1.072 RESID 16 (A): HA 4.000 4.000 3.966 0.034 RESID 16 (A): CA 57.100 57.100 57.126 -0.026 RESID 16 (A): CB 16.300 16.300 16.073 0.227 RESID 16 (A): H 8.570 8.570 8.448 0.122 RESID 17 (P): HA 3.900 3.900 4.299 -0.399 RESID 17 (P): C 179.610 179.610 179.019 0.591 RESID 17 (P): CA 66.010 66.010 65.383 0.627 RESID 17 (P): CB 30.900 30.900 31.048 -0.148 RESID 18 (K): N 116.630 116.630 119.279 -2.649 RESID 18 (K): HA 4.140 4.140 4.251 -0.111 RESID 18 (K): CA 59.270 59.270 59.380 -0.110 RESID 18 (K): CB 32.320 32.320 32.266 0.055 RESID 18 (K): H 6.710 6.710 7.937 -1.227 RESID 19 (L): N 118.930 118.930 119.907 -0.977 RESID 19 (L): HA 3.840 3.840 4.247 -0.407 RESID 19 (L): C 178.380 178.380 178.019 0.361 RESID 19 (L): CA 57.430 57.430 56.874 0.555 RESID 19 (L): CB 42.090 42.090 41.972 0.118 RESID 19 (L): H 7.950 7.950 8.172 -0.222 RESID 20 (F): N 118.660 118.660 119.385 -0.725 RESID 20 (F): HA 3.850 3.850 4.154 -0.303 RESID 20 (F): C 177.680 177.680 178.334 -0.654 RESID 20 (F): CA 62.880 62.880 61.882 0.998 RESID 20 (F): CB 39.420 39.420 39.125 0.295 RESID 20 (F): H 9.040 9.040 8.470 0.570 RESID 21 (K): N 118.430 118.430 120.066 -1.636 RESID 21 (K): HA 3.770 3.770 3.972 -0.202 RESID 21 (K): C 176.400 176.400 177.325 -0.925 RESID 21 (K): CA 60.160 60.160 59.761 0.399 RESID 21 (K): CB 33.000 33.000 32.584 0.416 RESID 21 (K): H 7.630 7.630 8.479 -0.849 RESID 22 (A): N 118.710 118.710 117.423 1.287 RESID 22 (A): HA 4.770 4.770 4.596 0.174 RESID 22 (A): C 175.450 175.450 177.330 -1.880 RESID 22 (A): CA 55.540 55.540 51.825 3.715 RESID 22 (A): CB 20.200 20.200 18.616 1.585 RESID 22 (A): H 7.390 7.390 7.535 -0.145 RESID 23 (F): N 109.720 109.720 119.163 -9.443 RESID 23 (F): HA 4.240 4.240 4.358 -0.118 RESID 23 (F): C 174.130 174.130 175.278 -1.148 RESID 23 (F): CA 58.320 58.320 60.375 -2.055 RESID 23 (F): CB 40.440 40.440 41.364 -0.924 RESID 23 (F): H 8.400 8.400 7.808 0.592 RESID 24 (V): N 113.250 113.250 112.762 0.488 RESID 24 (V): HA 3.320 3.320 3.593 -0.273 RESID 24 (V): C 177.660 177.660 176.233 1.427 RESID 24 (V): CA 63.500 63.500 62.920 0.580 RESID 24 (V): CB 30.880 30.880 32.769 -1.889 RESID 24 (V): H 7.220 7.220 7.277 -0.057 RESID 25 (L): N 116.250 116.250 122.301 -6.051 RESID 25 (L): HA 3.890 3.890 3.986 -0.096 RESID 25 (L): CA 57.910 57.910 57.972 -0.062 RESID 25 (L): CB 41.000 41.000 42.069 -1.069 RESID 25 (L): H 7.180 7.180 7.208 -0.028 RESID 26 (D): N 117.160 117.160 117.085 0.075 RESID 26 (D): HA 5.300 5.300 4.481 0.819 RESID 26 (D): C 177.300 177.300 177.066 0.234 RESID 26 (D): CA 53.170 53.170 54.633 -1.463 RESID 26 (D): CB 42.920 42.920 39.564 3.356 RESID 26 (D): H 8.070 8.070 7.688 0.382 RESID 27 (A): N 123.040 123.040 122.682 0.358 RESID 27 (A): HA 3.760 3.760 3.799 -0.039 RESID 27 (A): C 178.900 178.900 178.775 0.125 RESID 27 (A): CA 56.040 56.040 54.480 1.560 RESID 27 (A): CB 19.430 19.430 18.235 1.195 RESID 27 (A): H 6.360 6.360 7.885 -1.525 RESID 28 (D): N 115.060 115.060 118.494 -3.434 RESID 28 (D): HA 3.980 3.980 4.220 -0.240 RESID 28 (D): C 175.850 175.850 177.010 -1.160 RESID 28 (D): CA 55.540 55.540 57.339 -1.799 RESID 28 (D): CB 39.640 39.640 40.214 -0.574 RESID 28 (D): H 8.290 8.290 8.046 0.244 RESID 29 (N): N 113.110 113.110 114.921 -1.811 RESID 29 (N): HA 4.730 4.730 4.646 0.084 RESID 29 (N): C 176.430 176.430 177.001 -0.571 RESID 29 (N): CA 53.610 53.610 54.286 -0.676 RESID 29 (N): CB 40.260 40.260 39.280 0.980 RESID 29 (N): H 7.360 7.360 7.920 -0.560 RESID 30 (L): N 120.630 120.630 121.869 -1.239 RESID 30 (L): HA 4.020 4.020 3.974 0.046 RESID 30 (L): CA 57.800 57.800 56.873 0.927 RESID 30 (L): CB 42.780 42.780 41.274 1.506 RESID 30 (L): H 8.320 8.320 8.426 -0.106 RESID 31 (I): N 116.170 116.170 119.708 -3.538 RESID 31 (I): HA 3.650 3.650 3.643 0.007 RESID 31 (I): CA 66.800 66.800 67.514 -0.714 RESID 31 (I): CB 33.910 33.910 35.212 -1.302 RESID 31 (I): H 8.140 8.140 8.201 -0.061 RESID 32 (P): HA 4.520 4.520 4.232 0.288 RESID 32 (P): C 177.680 177.680 177.849 -0.169 RESID 32 (P): CA 65.520 65.520 64.799 0.721 RESID 32 (P): CB 31.520 31.520 31.241 0.279 RESID 33 (K): N 112.410 112.410 118.020 -5.610 RESID 33 (K): HA 4.150 4.150 4.093 0.057 RESID 33 (K): C 178.220 178.220 178.143 0.077 RESID 33 (K): CA 58.290 58.290 58.749 -0.459 RESID 33 (K): CB 32.910 32.910 31.967 0.943 RESID 33 (K): H 6.880 6.880 7.126 -0.246 RESID 34 (I): N 112.260 112.260 117.303 -5.043 RESID 34 (I): HA 4.320 4.320 3.962 0.358 RESID 34 (I): C 175.920 175.920 176.430 -0.510 RESID 34 (I): CA 61.820 61.820 63.494 -1.674 RESID 34 (I): CB 39.350 39.350 38.557 0.793 RESID 34 (I): H 7.560 7.560 7.497 0.063 RESID 35 (A): N 124.420 124.420 120.308 4.112 RESID 35 (A): HA 4.970 4.970 4.796 0.174 RESID 35 (A): CA 50.360 50.360 49.896 0.464 RESID 35 (A): CB 19.260 19.260 18.620 0.640 RESID 35 (A): H 8.820 8.820 7.365 1.455 RESID 36 (P): HA 4.730 4.730 4.367 0.363 RESID 36 (P): C 177.890 177.890 177.931 -0.041 RESID 36 (P): CA 64.240 64.240 64.573 -0.333 RESID 36 (P): CB 31.680 31.680 32.413 -0.733 RESID 37 (Q): N 115.580 115.580 117.325 -1.745 RESID 37 (Q): HA 4.250 4.250 4.150 0.100 RESID 37 (Q): C 177.740 177.740 176.976 0.764 RESID 37 (Q): CA 57.310 57.310 58.036 -0.726 RESID 37 (Q): CB 27.520 27.520 28.003 -0.483 RESID 37 (Q): H 8.660 8.660 8.432 0.228 RESID 38 (A): N 123.250 123.250 120.454 2.796 RESID 38 (A): HA 4.390 4.390 4.428 -0.038 RESID 38 (A): C 177.850 177.850 177.350 0.500 RESID 38 (A): CA 53.500 53.500 53.723 -0.223 RESID 38 (A): CB 19.830 19.830 19.352 0.478 RESID 38 (A): H 8.030 8.030 7.449 0.581 RESID 39 (V): N 117.330 117.330 115.206 2.124 RESID 39 (V): HA 4.130 4.130 4.350 -0.220 RESID 39 (V): C 172.750 172.750 174.526 -1.776 RESID 39 (V): CA 62.450 62.450 60.088 2.362 RESID 39 (V): CB 32.630 32.630 33.973 -1.343 RESID 39 (V): H 7.660 7.660 7.315 0.345 RESID 40 (K): N 125.270 125.270 125.233 0.037 RESID 40 (K): HA 4.460 4.460 4.158 0.302 RESID 40 (K): C 177.240 177.240 176.438 0.802 RESID 40 (K): CA 57.450 57.450 58.759 -1.309 RESID 40 (K): CB 34.000 34.000 33.107 0.893 RESID 40 (K): H 8.910 8.910 8.465 0.445 RESID 41 (C): N 112.210 112.210 115.146 -2.936 RESID 41 (C): HA 4.560 4.560 4.366 0.194 RESID 41 (C): C 170.900 170.900 172.589 -1.689 RESID 41 (C): CA 57.020 57.020 59.137 -2.117 RESID 41 (C): CB 29.800 29.800 30.125 -0.325 RESID 41 (C): H 7.680 7.680 7.812 -0.132 RESID 42 (A): N 125.620 125.620 127.910 -2.290 RESID 42 (A): HA 5.220 5.220 4.737 0.483 RESID 42 (A): C 175.690 175.690 176.293 -0.603 RESID 42 (A): CA 50.980 50.980 50.969 0.011 RESID 42 (A): CB 22.000 22.000 19.830 2.170 RESID 42 (A): H 8.700 8.700 8.589 0.111 RESID 43 (E): N 120.730 120.730 123.273 -2.543 RESID 43 (E): HA 4.660 4.660 4.683 -0.023 RESID 43 (E): CA 54.370 54.370 54.651 -0.282 RESID 43 (E): CB 34.120 34.120 33.364 0.756 RESID 43 (E): H 8.810 8.810 8.318 0.492 RESID 44 (I): HA 4.040 4.040 4.488 -0.448 RESID 44 (I): C 176.190 176.190 175.938 0.252 RESID 44 (I): CA 61.990 61.990 60.717 1.273 RESID 44 (I): CB 37.780 37.780 38.508 -0.728 RESID 45 (L): N 129.030 129.030 129.513 -0.483 RESID 45 (L): HA 4.450 4.450 4.233 0.217 RESID 45 (L): C 177.270 177.270 176.708 0.562 RESID 45 (L): CA 56.010 56.010 56.694 -0.684 RESID 45 (L): CB 42.480 42.480 43.042 -0.562 RESID 45 (L): H 9.090 9.090 9.059 0.031 RESID 46 (E): N 116.640 116.640 113.556 3.084 RESID 46 (E): HA 4.610 4.610 4.464 0.146 RESID 46 (E): C 174.840 174.840 175.498 -0.658 RESID 46 (E): CA 55.610 55.610 55.425 0.185 RESID 46 (E): CB 33.570 33.570 32.850 0.720 RESID 46 (E): H 7.700 7.700 7.509 0.191 RESID 47 (G): N 110.230 110.230 110.235 -0.005 RESID 47 (G): C 173.630 173.630 173.866 -0.236 RESID 47 (G): CA 44.680 44.680 45.752 -1.072 RESID 47 (G): H 8.620 8.620 8.795 -0.175 RESID 48 (D): N 115.220 115.220 120.734 -5.514 RESID 48 (D): HA 4.770 4.770 4.367 0.403 RESID 48 (D): C 177.340 177.340 175.930 1.410 RESID 48 (D): CA 52.920 52.920 54.789 -1.869 RESID 48 (D): CB 41.680 41.680 39.262 2.418 RESID 48 (D): H 7.960 7.960 8.435 -0.475 RESID 49 (G): N 110.900 110.900 102.144 8.756 RESID 49 (G): C 174.750 174.750 174.248 0.502 RESID 49 (G): CA 45.310 45.310 45.253 0.057 RESID 49 (G): H 8.750 8.750 8.479 0.271 RESID 50 (G): N 107.020 107.020 108.162 -1.142 RESID 50 (G): CA 43.600 43.600 42.832 0.768 RESID 50 (G): H 8.300 8.300 8.408 -0.108 RESID 51 (P): HA 3.960 3.960 4.314 -0.354 RESID 51 (P): C 176.780 176.780 177.676 -0.896 RESID 51 (P): CA 65.000 65.000 63.461 1.539 RESID 51 (P): CB 31.870 31.870 31.624 0.246 RESID 52 (G): N 114.320 114.320 114.356 -0.036 RESID 52 (G): C 174.170 174.170 174.177 -0.007 RESID 52 (G): CA 44.680 44.680 45.651 -0.972 RESID 52 (G): H 9.240 9.240 8.924 0.316 RESID 53 (T): N 118.900 118.900 115.945 2.955 RESID 53 (T): HA 4.660 4.660 4.633 0.027 RESID 53 (T): C 173.510 173.510 174.208 -0.698 RESID 53 (T): CA 64.580 64.580 62.579 2.001 RESID 53 (T): CB 70.070 70.070 69.906 0.164 RESID 53 (T): H 7.910 7.910 7.427 0.483 RESID 54 (I): N 124.830 124.830 125.019 -0.189 RESID 54 (I): HA 5.310 5.310 4.524 0.786 RESID 54 (I): C 175.260 175.260 174.845 0.415 RESID 54 (I): CA 59.870 59.870 58.815 1.055 RESID 54 (I): CB 39.450 39.450 38.923 0.527 RESID 54 (I): H 8.550 8.550 8.467 0.083 RESID 55 (K): N 126.970 126.970 125.228 1.742 RESID 55 (K): HA 5.300 5.300 5.303 -0.003 RESID 55 (K): C 173.950 173.950 175.202 -1.252 RESID 55 (K): CA 53.830 53.830 54.343 -0.513 RESID 55 (K): CB 36.730 36.730 36.436 0.294 RESID 55 (K): H 9.400 9.400 8.656 0.744 RESID 56 (K): N 124.220 124.220 123.906 0.314 RESID 56 (K): HA 5.280 5.280 4.654 0.626 RESID 56 (K): C 175.230 175.230 174.469 0.761 RESID 56 (K): CA 54.790 54.790 55.465 -0.675 RESID 56 (K): CB 36.060 36.060 35.626 0.434 RESID 56 (K): H 9.360 9.360 8.947 0.413 RESID 57 (I): N 132.380 132.380 127.816 4.564 RESID 57 (I): HA 4.640 4.640 4.354 0.286 RESID 57 (I): C 174.840 174.840 174.538 0.302 RESID 57 (I): CA 60.480 60.480 59.750 0.730 RESID 57 (I): CB 39.270 39.270 40.842 -1.572 RESID 57 (I): H 9.240 9.240 9.144 0.096 RESID 58 (T): N 122.310 122.310 117.235 5.075 RESID 58 (T): HA 5.180 5.180 4.724 0.456 RESID 58 (T): C 174.260 174.260 173.112 1.148 RESID 58 (T): CA 61.720 61.720 59.944 1.776 RESID 58 (T): CB 70.640 70.640 70.745 -0.105 RESID 58 (T): H 8.720 8.720 8.025 0.695 RESID 59 (F): N 124.570 124.570 124.521 0.049 RESID 59 (F): HA 5.020 5.020 4.745 0.275 RESID 59 (F): C 174.510 174.510 176.800 -2.290 RESID 59 (F): CA 56.450 56.450 57.391 -0.941 RESID 59 (F): CB 41.010 41.010 41.545 -0.535 RESID 59 (F): H 8.570 8.570 8.510 0.060 RESID 60 (G): N 104.600 104.600 113.584 -8.984 RESID 60 (G): C 173.500 173.500 172.830 0.670 RESID 60 (G): CA 44.830 44.830 44.905 -0.075 RESID 60 (G): H 7.800 7.800 8.556 -0.756 RESID 61 (E): N 119.400 119.400 120.293 -0.893 RESID 61 (E): HA 4.110 4.110 4.478 -0.368 RESID 61 (E): CA 56.800 56.800 54.731 2.069 RESID 61 (E): CB 30.940 30.940 31.525 -0.585 RESID 61 (E): H 8.290 8.290 8.318 -0.028 RESID 62 (G): N 110.940 110.940 108.819 2.121 RESID 62 (G): CA 46.200 46.200 46.967 -0.767 RESID 62 (G): H 8.870 8.870 8.673 0.197 RESID 66 (G): C 176.930 176.930 172.056 4.874 RESID 66 (G): CA 45.080 45.080 45.584 -0.504 RESID 67 (Y): N 115.490 115.490 121.260 -5.770 RESID 67 (Y): HA 5.580 5.580 5.560 0.020 RESID 67 (Y): C 175.470 175.470 173.595 1.875 RESID 67 (Y): CA 55.920 55.920 55.864 0.056 RESID 67 (Y): CB 41.720 41.720 41.066 0.654 RESID 67 (Y): H 8.110 8.110 7.777 0.333 RESID 68 (V): N 111.980 111.980 121.426 -9.446 RESID 68 (V): HA 5.020 5.020 4.689 0.331 RESID 68 (V): C 175.480 175.480 175.030 0.450 RESID 68 (V): CA 59.500 59.500 60.903 -1.403 RESID 68 (V): CB 36.460 36.460 35.954 0.506 RESID 68 (V): H 8.840 8.840 9.059 -0.219 RESID 69 (K): N 118.430 118.430 123.732 -5.302 RESID 69 (K): HA 5.700 5.700 5.035 0.665 RESID 69 (K): C 175.740 175.740 175.339 0.401 RESID 69 (K): CA 55.370 55.370 54.622 0.748 RESID 69 (K): CB 36.580 36.580 35.611 0.969 RESID 69 (K): H 8.590 8.590 8.998 -0.408 RESID 70 (H): N 122.590 122.590 121.553 1.037 RESID 70 (H): HA 6.190 6.190 5.325 0.865 RESID 70 (H): C 174.590 174.590 173.929 0.661 RESID 70 (H): CA 51.840 51.840 54.867 -3.027 RESID 70 (H): CB 36.010 36.010 33.143 2.867 RESID 70 (H): H 9.160 9.160 8.358 0.802 RESID 71 (K): N 122.760 122.760 124.400 -1.640 RESID 71 (K): HA 5.490 5.490 5.403 0.087 RESID 71 (K): C 175.500 175.500 174.858 0.642 RESID 71 (K): CA 54.040 54.040 54.062 -0.022 RESID 71 (K): CB 35.870 35.870 36.255 -0.386 RESID 71 (K): H 9.460 9.460 9.375 0.085 RESID 72 (I): N 127.870 127.870 126.304 1.566 RESID 72 (I): HA 3.880 3.880 4.297 -0.417 RESID 72 (I): C 175.430 175.430 175.814 -0.384 RESID 72 (I): CA 62.400 62.400 60.546 1.854 RESID 72 (I): CB 38.040 38.040 39.613 -1.573 RESID 72 (I): H 9.320 9.320 8.426 0.894 RESID 73 (H): N 127.690 127.690 125.585 2.105 RESID 73 (H): HA 5.120 5.120 4.669 0.451 RESID 73 (H): C 176.240 176.240 174.789 1.451 RESID 73 (H): CA 56.970 56.970 57.921 -0.951 RESID 73 (H): CB 31.940 31.940 31.822 0.118 RESID 73 (H): H 9.080 9.080 8.371 0.709 RESID 74 (S): N 110.900 110.900 111.483 -0.583 RESID 74 (S): HA 4.760 4.760 4.619 0.141 RESID 74 (S): C 172.620 172.620 172.297 0.323 RESID 74 (S): CA 57.880 57.880 57.963 -0.083 RESID 74 (S): CB 66.790 66.790 64.409 2.381 RESID 74 (S): H 8.180 8.180 7.555 0.625 RESID 75 (I): N 123.780 123.780 119.745 4.035 RESID 75 (I): HA 4.680 4.680 5.034 -0.354 RESID 75 (I): C 174.010 174.010 174.542 -0.532 RESID 75 (I): CA 62.140 62.140 59.483 2.657 RESID 75 (I): CB 41.310 41.310 41.896 -0.586 RESID 75 (I): H 8.730 8.730 8.284 0.446 RESID 76 (D): N 127.280 127.280 126.307 0.973 RESID 76 (D): HA 5.080 5.080 5.046 0.034 RESID 76 (D): C 176.680 176.680 175.999 0.681 RESID 76 (D): CA 52.130 52.130 53.070 -0.940 RESID 76 (D): CB 41.550 41.550 41.433 0.117 RESID 76 (D): H 9.110 9.110 9.084 0.026 RESID 77 (K): N 122.400 122.400 122.807 -0.407 RESID 77 (K): HA 3.980 3.980 3.527 0.453 RESID 77 (K): C 175.980 175.980 177.076 -1.096 RESID 77 (K): CA 57.420 57.420 59.352 -1.932 RESID 77 (K): CB 32.780 32.780 32.410 0.370 RESID 77 (K): H 8.890 8.890 8.596 0.294 RESID 78 (V): N 119.300 119.300 116.652 2.648 RESID 78 (V): HA 3.660 3.660 3.565 0.095 RESID 78 (V): C 176.290 176.290 176.325 -0.035 RESID 78 (V): CA 64.420 64.420 64.539 -0.119 RESID 78 (V): CB 32.100 32.100 31.724 0.376 RESID 78 (V): H 8.110 8.110 7.880 0.230 RESID 79 (N): N 114.400 114.400 114.844 -0.444 RESID 79 (N): HA 4.480 4.480 4.632 -0.152 RESID 79 (N): C 173.670 173.670 174.727 -1.057 RESID 79 (N): CA 52.540 52.540 53.046 -0.506 RESID 79 (N): CB 39.090 39.090 38.023 1.067 RESID 79 (N): H 7.700 7.700 7.861 -0.161 RESID 80 (H): N 115.530 115.530 114.329 1.201 RESID 80 (H): C 173.450 173.450 173.390 0.060 RESID 80 (H): CA 56.530 56.530 56.958 -0.428 RESID 80 (H): CB 27.200 27.200 26.638 0.562 RESID 80 (H): H 6.980 6.980 7.528 -0.548 RESID 81 (T): N 109.600 109.600 113.627 -4.027 RESID 81 (T): HA 5.730 5.730 4.817 0.913 RESID 81 (T): C 172.980 172.980 172.823 0.157 RESID 81 (T): CA 60.190 60.190 61.957 -1.767 RESID 81 (T): CB 71.740 71.740 71.583 0.157 RESID 81 (T): H 7.990 7.990 7.850 0.140 RESID 82 (Y): N 125.000 125.000 127.739 -2.739 RESID 82 (Y): HA 5.700 5.700 4.897 0.803 RESID 82 (Y): C 173.600 173.600 173.244 0.356 RESID 82 (Y): CA 55.330 55.330 57.198 -1.868 RESID 82 (Y): CB 42.810 42.810 42.092 0.718 RESID 82 (Y): H 9.300 9.300 9.311 -0.011 RESID 83 (S): N 121.820 121.820 123.443 -1.623 RESID 83 (S): HA 5.670 5.670 4.987 0.683 RESID 83 (S): C 173.490 173.490 172.959 0.531 RESID 83 (S): CA 56.420 56.420 57.684 -1.264 RESID 83 (S): CB 65.520 65.520 65.921 -0.401 RESID 83 (S): H 9.090 9.090 8.078 1.012 RESID 84 (Y): N 122.970 122.970 120.761 2.209 RESID 84 (Y): HA 5.230 5.230 5.269 -0.039 RESID 84 (Y): C 172.530 172.530 173.293 -0.763 RESID 84 (Y): CA 56.420 56.420 56.427 -0.007 RESID 84 (Y): CB 40.950 40.950 41.643 -0.693 RESID 84 (Y): H 8.790 8.790 9.071 -0.281 RESID 85 (S): N 114.200 114.200 113.396 0.804 RESID 85 (S): HA 5.700 5.700 5.280 0.420 RESID 85 (S): C 173.180 173.180 172.636 0.544 RESID 85 (S): CA 57.510 57.510 57.559 -0.049 RESID 85 (S): CB 65.940 65.940 67.297 -1.357 RESID 85 (S): H 9.350 9.350 9.496 -0.146 RESID 86 (L): N 128.880 128.880 124.352 4.528 RESID 86 (L): HA 5.230 5.230 5.215 0.015 RESID 86 (L): C 176.230 176.230 177.184 -0.954 RESID 86 (L): CA 55.590 55.590 54.068 1.522 RESID 86 (L): CB 44.150 44.150 43.680 0.470 RESID 86 (L): H 9.900 9.900 9.063 0.837 RESID 87 (I): N 115.900 115.900 126.338 -10.438 RESID 87 (I): HA 4.930 4.930 4.009 0.921 RESID 87 (I): C 176.080 176.080 176.149 -0.069 RESID 87 (I): CA 61.270 61.270 64.538 -3.268 RESID 87 (I): CB 39.830 39.830 38.928 0.902 RESID 87 (I): H 8.180 8.180 8.667 -0.487 RESID 88 (E): N 121.920 121.920 115.754 6.166 RESID 88 (E): HA 4.510 4.510 4.549 -0.039 RESID 88 (E): C 174.020 174.020 174.357 -0.337 RESID 88 (E): CA 57.040 57.040 55.404 1.636 RESID 88 (E): CB 34.970 34.970 33.628 1.342 RESID 88 (E): H 7.650 7.650 7.495 0.155 RESID 89 (G): N 111.650 111.650 107.413 4.237 RESID 89 (G): C 173.800 173.800 173.142 0.658 RESID 89 (G): CA 44.950 44.950 44.295 0.655 RESID 89 (G): H 8.830 8.830 8.316 0.514 RESID 90 (D): N 119.650 119.650 120.432 -0.782 RESID 90 (D): HA 4.360 4.360 4.270 0.090 RESID 90 (D): C 176.570 176.570 177.149 -0.579 RESID 90 (D): CA 57.040 57.040 56.528 0.512 RESID 90 (D): CB 41.280 41.280 40.417 0.862 RESID 90 (D): H 8.430 8.430 8.457 -0.027 RESID 91 (A): N 118.530 118.530 120.833 -2.303 RESID 91 (A): HA 4.240 4.240 4.233 0.007 RESID 91 (A): C 177.740 177.740 178.008 -0.268 RESID 91 (A): CA 53.210 53.210 52.994 0.216 RESID 91 (A): CB 19.310 19.310 19.032 0.278 RESID 91 (A): H 7.810 7.810 8.138 -0.328 RESID 92 (L): N 117.330 117.330 118.101 -0.771 RESID 92 (L): HA 4.460 4.460 4.204 0.256 RESID 92 (L): C 176.210 176.210 177.709 -1.499 RESID 92 (L): CA 54.020 54.020 55.037 -1.017 RESID 92 (L): CB 40.210 40.210 42.202 -1.992 RESID 92 (L): H 7.600 7.600 7.544 0.056 RESID 93 (S): N 115.780 115.780 113.966 1.814 RESID 93 (S): HA 4.620 4.620 3.976 0.644 RESID 93 (S): C 173.970 173.970 174.711 -0.741 RESID 93 (S): CA 57.730 57.730 59.349 -1.619 RESID 93 (S): CB 64.920 64.920 63.404 1.516 RESID 93 (S): H 7.910 7.910 8.018 -0.108 RESID 94 (E): N 119.400 119.400 118.490 0.910 RESID 94 (E): HA 4.160 4.160 4.215 -0.055 RESID 94 (E): C 176.570 176.570 176.064 0.506 RESID 94 (E): CA 58.700 58.700 57.896 0.804 RESID 94 (E): CB 29.210 29.210 29.639 -0.429 RESID 94 (E): H 8.850 8.850 8.637 0.213 RESID 95 (N): N 113.460 113.460 116.282 -2.822 RESID 95 (N): HA 4.800 4.800 4.670 0.130 RESID 95 (N): C 174.070 174.070 175.254 -1.184 RESID 95 (N): CA 54.120 54.120 54.950 -0.830 RESID 95 (N): CB 39.350 39.350 39.370 -0.020 RESID 95 (N): H 8.290 8.290 7.467 0.823 RESID 96 (I): N 120.610 120.610 120.088 0.522 RESID 96 (I): HA 4.190 4.190 4.170 0.020 RESID 96 (I): CA 60.930 60.930 61.985 -1.055 RESID 96 (I): CB 38.870 38.870 38.472 0.397 RESID 96 (I): H 7.770 7.770 8.312 -0.542 RESID 97 (E): N 126.670 126.670 127.592 -0.922 RESID 97 (E): HA 4.790 4.790 4.519 0.271 RESID 97 (E): CA 56.200 56.200 55.304 0.896 RESID 97 (E): CB 32.950 32.950 31.114 1.836 RESID 97 (E): H 8.460 8.460 8.309 0.151 RESID 98 (K): HA 4.710 4.710 4.549 0.161 RESID 98 (K): C 173.650 173.650 176.310 -2.660 RESID 98 (K): CA 55.970 55.970 57.543 -1.573 RESID 98 (K): CB 34.800 34.800 33.045 1.754 RESID 99 (I): N 120.290 120.290 121.054 -0.764 RESID 99 (I): HA 4.790 4.790 4.690 0.100 RESID 99 (I): C 174.690 174.690 174.741 -0.051 RESID 99 (I): CA 60.300 60.300 59.807 0.493 RESID 99 (I): CB 41.550 41.550 41.102 0.448 RESID 99 (I): H 7.720 7.720 8.440 -0.720 RESID 100 (D): N 126.970 126.970 126.939 0.031 RESID 100 (D): HA 5.100 5.100 4.881 0.219 RESID 100 (D): C 174.490 174.490 174.638 -0.148 RESID 100 (D): CA 52.630 52.630 53.188 -0.558 RESID 100 (D): CB 42.850 42.850 41.486 1.364 RESID 100 (D): H 9.220 9.220 8.849 0.371 RESID 101 (Y): N 120.640 120.640 123.003 -2.363 RESID 101 (Y): HA 5.280 5.280 4.848 0.432 RESID 101 (Y): C 175.740 175.740 175.186 0.554 RESID 101 (Y): CA 56.980 56.980 56.742 0.238 RESID 101 (Y): CB 41.640 41.640 41.378 0.262 RESID 101 (Y): H 9.140 9.140 9.068 0.072 RESID 102 (E): N 122.040 122.040 121.997 0.043 RESID 102 (E): HA 5.130 5.130 4.861 0.269 RESID 102 (E): C 175.360 175.360 175.496 -0.136 RESID 102 (E): CA 55.870 55.870 55.308 0.562 RESID 102 (E): CB 33.070 33.070 33.958 -0.888 RESID 102 (E): H 8.670 8.670 9.434 -0.764 RESID 103 (T): N 125.840 125.840 119.863 5.977 RESID 103 (T): HA 5.580 5.580 5.133 0.447 RESID 103 (T): C 172.780 172.780 173.090 -0.310 RESID 103 (T): CA 62.150 62.150 61.565 0.585 RESID 103 (T): CB 71.750 71.750 71.713 0.037 RESID 103 (T): H 9.550 9.550 9.190 0.360 RESID 104 (K): N 126.990 126.990 126.968 0.022 RESID 104 (K): HA 5.240 5.240 4.742 0.498 RESID 104 (K): C 174.300 174.300 174.139 0.161 RESID 104 (K): CA 55.330 55.330 55.461 -0.131 RESID 104 (K): CB 35.940 35.940 36.106 -0.166 RESID 104 (K): H 9.430 9.430 8.549 0.881 RESID 105 (L): N 124.700 124.700 127.939 -3.239 RESID 105 (L): HA 5.210 5.210 4.458 0.752 RESID 105 (L): C 175.780 175.780 175.750 0.030 RESID 105 (L): CA 54.620 54.620 54.325 0.295 RESID 105 (L): CB 41.950 41.950 42.785 -0.835 RESID 105 (L): H 8.410 8.410 8.213 0.197 RESID 106 (V): N 123.290 123.290 123.073 0.217 RESID 106 (V): HA 4.430 4.430 4.422 0.008 RESID 106 (V): C 175.560 175.560 174.642 0.918 RESID 106 (V): CA 60.470 60.470 59.979 0.491 RESID 106 (V): CB 35.020 35.020 35.815 -0.795 RESID 106 (V): H 9.180 9.180 9.067 0.113 RESID 107 (S): N 121.800 121.800 119.783 2.017 RESID 107 (S): HA 4.660 4.660 4.703 -0.043 RESID 107 (S): C 173.600 173.600 173.484 0.116 RESID 107 (S): CA 59.860 59.860 56.767 3.093 RESID 107 (S): CB 63.250 63.250 64.994 -1.744 RESID 107 (S): H 8.910 8.910 8.298 0.612 RESID 108 (A): N 129.210 129.210 125.883 3.327 RESID 108 (A): HA 4.630 4.630 4.873 -0.243 RESID 108 (A): CA 49.620 49.620 48.682 0.938 RESID 108 (A): CB 18.800 18.800 18.696 0.104 RESID 108 (A): H 8.310 8.310 8.460 -0.150 RESID 109 (P): HA 4.420 4.420 4.284 0.136 RESID 109 (P): CA 63.700 63.700 65.144 -1.444 RESID 109 (P): CB 32.200 32.200 31.672 0.527 RESID 110 (H): HA 4.770 4.770 4.472 0.298 RESID 110 (H): C 175.760 175.760 175.928 -0.168 RESID 110 (H): CA 55.390 55.390 56.392 -1.002 RESID 110 (H): CB 29.410 29.410 30.158 -0.748 RESID 111 (G): N 108.720 108.720 106.472 2.248 RESID 111 (G): C 174.390 174.390 173.950 0.440 RESID 111 (G): CA 45.130 45.130 45.118 0.012 RESID 111 (G): H 7.730 7.730 7.862 -0.132 RESID 112 (G): N 107.670 107.670 108.340 -0.670 RESID 112 (G): C 174.150 174.150 173.210 0.940 RESID 112 (G): CA 44.420 44.420 44.528 -0.108 RESID 112 (G): H 7.600 7.600 7.958 -0.358 RESID 113 (T): N 119.830 119.830 116.187 3.643 RESID 113 (T): HA 5.060 5.060 4.875 0.185 RESID 113 (T): C 173.250 173.250 173.576 -0.326 RESID 113 (T): CA 62.990 62.990 61.729 1.261 RESID 113 (T): CB 72.270 72.270 70.506 1.764 RESID 113 (T): H 9.070 9.070 8.087 0.983 RESID 114 (I): N 127.600 127.600 127.348 0.252 RESID 114 (I): HA 4.510 4.510 4.096 0.414 RESID 114 (I): C 174.370 174.370 174.402 -0.032 RESID 114 (I): CA 61.160 61.160 61.431 -0.271 RESID 114 (I): CB 39.970 39.970 39.126 0.844 RESID 114 (I): H 9.490 9.490 8.832 0.658 RESID 115 (I): N 129.200 129.200 125.388 3.812 RESID 115 (I): HA 4.500 4.500 4.799 -0.299 RESID 115 (I): C 175.000 175.000 174.963 0.037 RESID 115 (I): CA 61.400 61.400 60.019 1.381 RESID 115 (I): CB 38.000 38.000 40.334 -2.334 RESID 115 (I): H 9.220 9.220 9.006 0.214 RESID 116 (K): N 127.550 127.550 128.763 -1.213 RESID 116 (K): HA 5.170 5.170 5.131 0.039 RESID 116 (K): C 176.300 176.300 175.725 0.575 RESID 116 (K): CA 55.370 55.370 55.355 0.015 RESID 116 (K): CB 34.580 34.580 34.452 0.128 RESID 116 (K): H 9.130 9.130 8.318 0.812 RESID 117 (T): N 120.940 120.940 122.840 -1.900 RESID 117 (T): HA 5.730 5.730 5.272 0.458 RESID 117 (T): C 174.620 174.620 173.675 0.945 RESID 117 (T): CA 60.990 60.990 61.631 -0.641 RESID 117 (T): CB 71.750 71.750 71.217 0.533 RESID 117 (T): H 9.020 9.020 9.190 -0.170 RESID 118 (T): N 125.750 125.750 124.709 1.041 RESID 118 (T): HA 5.170 5.170 5.675 -0.505 RESID 118 (T): C 173.760 173.760 173.438 0.322 RESID 118 (T): CA 61.800 61.800 60.728 1.072 RESID 118 (T): CB 70.720 70.720 70.946 -0.226 RESID 118 (T): H 9.500 9.500 8.752 0.748 RESID 119 (S): N 122.250 122.250 119.426 2.824 RESID 119 (S): HA 5.270 5.270 5.580 -0.310 RESID 119 (S): C 172.960 172.960 172.530 0.430 RESID 119 (S): CA 55.860 55.860 56.581 -0.721 RESID 119 (S): CB 66.720 66.720 66.919 -0.199 RESID 119 (S): H 9.410 9.410 8.918 0.492 RESID 120 (K): N 124.120 124.120 121.787 2.333 RESID 120 (K): HA 5.240 5.240 4.677 0.563 RESID 120 (K): C 174.780 174.780 173.963 0.817 RESID 120 (K): CA 54.830 54.830 55.617 -0.787 RESID 120 (K): CB 36.160 36.160 36.399 -0.239 RESID 120 (K): H 9.150 9.150 8.593 0.557 RESID 121 (Y): N 126.500 126.500 121.565 4.935 RESID 121 (Y): CA 58.000 58.000 55.320 2.680 RESID 121 (Y): CB 40.200 40.200 40.770 -0.570 RESID 121 (Y): H 9.800 9.800 8.436 1.364 RESID 122 (H): C 174.670 174.670 175.448 -0.778 RESID 123 (T): N 125.750 125.750 109.344 16.406 RESID 123 (T): HA 5.400 5.400 4.796 0.604 RESID 123 (T): C 174.460 174.460 174.632 -0.172 RESID 123 (T): CA 60.230 60.230 60.421 -0.191 RESID 123 (T): CB 71.260 71.260 72.221 -0.961 RESID 123 (T): H 8.920 8.920 8.228 0.692 RESID 124 (K): N 121.170 121.170 124.776 -3.606 RESID 124 (K): HA 4.760 4.760 3.945 0.815 RESID 124 (K): C 176.450 176.450 176.970 -0.520 RESID 124 (K): CA 55.510 55.510 59.400 -3.890 RESID 124 (K): CB 33.900 33.900 32.618 1.282 RESID 124 (K): H 8.590 8.590 8.600 -0.010 RESID 125 (G): N 110.070 110.070 104.422 5.648 RESID 125 (G): C 173.620 173.620 173.410 0.210 RESID 125 (G): CA 45.270 45.270 45.062 0.208 RESID 125 (G): H 8.390 8.390 8.274 0.116 RESID 126 (D): N 120.070 120.070 118.889 1.181 RESID 126 (D): HA 4.670 4.670 4.702 -0.032 RESID 126 (D): C 175.580 175.580 175.487 0.093 RESID 126 (D): CA 54.290 54.290 53.628 0.662 RESID 126 (D): CB 40.360 40.360 40.812 -0.452 RESID 126 (D): H 8.440 8.440 8.112 0.328 RESID 127 (V): N 119.620 119.620 120.304 -0.684 RESID 127 (V): HA 4.240 4.240 4.069 0.171 RESID 127 (V): C 174.610 174.610 175.398 -0.788 RESID 127 (V): CA 61.230 61.230 62.633 -1.403 RESID 127 (V): CB 34.250 34.250 32.654 1.597 RESID 127 (V): H 7.620 7.620 7.548 0.072 RESID 128 (E): N 125.030 125.030 126.690 -1.660 RESID 128 (E): HA 4.130 4.130 4.605 -0.475 RESID 128 (E): C 175.680 175.680 175.282 0.398 RESID 128 (E): CA 55.540 55.540 55.325 0.215 RESID 128 (E): CB 30.790 30.790 31.627 -0.837 RESID 128 (E): H 8.330 8.330 8.521 -0.191 RESID 129 (I): N 124.070 124.070 122.405 1.665 RESID 129 (I): HA 3.960 3.960 4.367 -0.407 RESID 129 (I): C 175.960 175.960 174.423 1.537 RESID 129 (I): CA 59.350 59.350 59.679 -0.329 RESID 129 (I): CB 36.680 36.680 40.225 -3.545 RESID 129 (I): H 7.380 7.380 8.537 -1.157 RESID 130 (K): N 127.800 127.800 123.662 4.138 RESID 130 (K): HA 4.280 4.280 4.581 -0.301 RESID 130 (K): C 177.660 177.660 176.977 0.683 RESID 130 (K): CA 55.850 55.850 55.929 -0.079 RESID 130 (K): CB 32.810 32.810 33.004 -0.194 RESID 130 (K): H 8.790 8.790 8.599 0.191 RESID 131 (E): N 125.060 125.060 125.807 -0.747 RESID 131 (E): HA 3.810 3.810 3.816 -0.006 RESID 131 (E): C 178.630 178.630 178.195 0.435 RESID 131 (E): CA 59.510 59.510 60.305 -0.795 RESID 131 (E): CB 29.300 29.300 29.364 -0.064 RESID 131 (E): H 8.880 8.880 9.190 -0.310 RESID 132 (E): N 117.220 117.220 118.077 -0.857 RESID 132 (E): HA 3.980 3.980 4.026 -0.046 RESID 132 (E): C 178.630 178.630 178.835 -0.205 RESID 132 (E): CA 59.610 59.610 59.025 0.585 RESID 132 (E): CB 28.980 28.980 28.677 0.303 RESID 132 (E): H 9.200 9.200 8.917 0.283 RESID 133 (H): N 119.810 119.810 119.433 0.377 RESID 133 (H): HA 4.470 4.470 4.328 0.142 RESID 133 (H): C 178.430 178.430 177.724 0.706 RESID 133 (H): CA 59.130 59.130 59.468 -0.338 RESID 133 (H): CB 31.320 31.320 30.230 1.091 RESID 133 (H): H 7.500 7.500 7.941 -0.441 RESID 134 (V): N 120.370 120.370 119.922 0.448 RESID 134 (V): HA 3.650 3.650 3.473 0.177 RESID 134 (V): C 179.170 179.170 177.329 1.841 RESID 134 (V): CA 65.180 65.180 66.742 -1.562 RESID 134 (V): CB 31.710 31.710 31.656 0.054 RESID 134 (V): H 7.290 7.290 7.697 -0.407 RESID 135 (K): N 121.310 121.310 119.839 1.471 RESID 135 (K): HA 3.960 3.960 3.785 0.175 RESID 135 (K): C 178.310 178.310 178.287 0.023 RESID 135 (K): CA 59.330 59.330 59.578 -0.248 RESID 135 (K): CB 32.180 32.180 32.333 -0.153 RESID 135 (K): H 8.310 8.310 8.270 0.040 RESID 136 (A): N 121.150 121.150 119.970 1.180 RESID 136 (A): HA 4.230 4.230 4.032 0.198 RESID 136 (A): C 180.930 180.930 179.556 1.374 RESID 136 (A): CA 55.020 55.020 55.048 -0.028 RESID 136 (A): CB 17.750 17.750 17.721 0.029 RESID 136 (A): H 7.950 7.950 7.513 0.437 RESID 137 (G): N 105.640 105.640 106.567 -0.927 RESID 137 (G): C 177.000 177.000 176.333 0.667 RESID 137 (G): CA 47.160 47.160 46.949 0.211 RESID 137 (G): H 7.930 7.930 7.558 0.372 RESID 138 (K): N 124.210 124.210 121.528 2.682 RESID 138 (K): HA 4.230 4.230 3.925 0.305 RESID 138 (K): C 178.860 178.860 179.052 -0.192 RESID 138 (K): CA 59.790 59.790 60.102 -0.312 RESID 138 (K): CB 32.670 32.670 32.329 0.341 RESID 138 (K): H 7.960 7.960 7.515 0.445 RESID 139 (E): N 119.720 119.720 119.065 0.655 RESID 139 (E): HA 4.140 4.140 4.015 0.125 RESID 139 (E): C 179.710 179.710 178.671 1.039 RESID 139 (E): CA 59.180 59.180 59.341 -0.161 RESID 139 (E): CB 29.300 29.300 29.312 -0.012 RESID 139 (E): H 8.370 8.370 7.787 0.583 RESID 140 (K): N 120.270 120.270 120.195 0.075 RESID 140 (K): HA 4.110 4.110 3.908 0.202 RESID 140 (K): C 179.210 179.210 178.603 0.607 RESID 140 (K): CA 59.610 59.610 59.696 -0.086 RESID 140 (K): CB 32.380 32.380 32.342 0.038 RESID 140 (K): H 8.140 8.140 7.584 0.556 RESID 141 (A): N 121.910 121.910 120.617 1.293 RESID 141 (A): HA 4.040 4.040 3.890 0.150 RESID 141 (A): C 179.530 179.530 179.351 0.179 RESID 141 (A): CA 55.020 55.020 54.703 0.318 RESID 141 (A): CB 18.380 18.380 18.096 0.284 RESID 141 (A): H 7.730 7.730 7.677 0.053 RESID 142 (A): N 120.440 120.440 120.732 -0.292 RESID 142 (A): HA 3.880 3.880 4.068 -0.188 RESID 142 (A): C 180.080 180.080 178.587 1.493 RESID 142 (A): CA 54.900 54.900 54.801 0.099 RESID 142 (A): CB 18.230 18.230 18.267 -0.037 RESID 142 (A): H 8.280 8.280 7.784 0.496 RESID 143 (H): N 118.280 118.280 118.856 -0.576 RESID 143 (H): HA 4.350 4.350 4.333 0.017 RESID 143 (H): C 177.350 177.350 177.440 -0.090 RESID 143 (H): CA 59.430 59.430 59.434 -0.004 RESID 143 (H): CB 30.750 30.750 29.951 0.799 RESID 143 (H): H 8.030 8.030 7.774 0.256 RESID 144 (L): N 118.820 118.820 119.824 -1.004 RESID 144 (L): HA 3.910 3.910 3.737 0.173 RESID 144 (L): C 179.040 179.040 178.814 0.226 RESID 144 (L): CA 58.080 58.080 57.705 0.376 RESID 144 (L): CB 40.960 40.960 41.425 -0.465 RESID 144 (L): H 7.700 7.700 7.607 0.093 RESID 145 (F): N 116.920 116.920 117.937 -1.017 RESID 145 (F): HA 4.000 4.000 4.126 -0.126 RESID 145 (F): C 177.900 177.900 177.936 -0.036 RESID 145 (F): CA 62.150 62.150 61.443 0.708 RESID 145 (F): CB 37.750 37.750 37.708 0.042 RESID 145 (F): H 8.100 8.100 7.626 0.474 RESID 146 (K): N 119.710 119.710 119.163 0.547 RESID 146 (K): HA 4.130 4.130 4.374 -0.244 RESID 146 (K): C 177.750 177.750 179.079 -1.329 RESID 146 (K): CA 58.900 58.900 59.223 -0.323 RESID 146 (K): CB 32.280 32.280 32.254 0.026 RESID 146 (K): H 8.040 8.040 7.508 0.532 RESID 147 (L): N 118.970 118.970 119.760 -0.790 RESID 147 (L): HA 4.000 4.000 3.948 0.052 RESID 147 (L): C 180.460 180.460 178.802 1.658 RESID 147 (L): CA 57.470 57.470 57.572 -0.102 RESID 147 (L): CB 42.400 42.400 41.418 0.982 RESID 147 (L): H 7.960 7.960 7.321 0.639 RESID 148 (I): N 121.410 121.410 120.195 1.215 RESID 148 (I): HA 3.540 3.540 3.691 -0.151 RESID 148 (I): C 177.030 177.030 178.588 -1.558 RESID 148 (I): CA 65.400 65.400 64.052 1.348 RESID 148 (I): CB 37.690 37.690 36.451 1.239 RESID 148 (I): H 8.200 8.200 7.888 0.312 RESID 149 (E): N 120.450 120.450 119.255 1.195 RESID 149 (E): HA 3.680 3.680 4.101 -0.421 RESID 149 (E): C 178.540 178.540 179.665 -1.125 RESID 149 (E): CA 60.320 60.320 60.199 0.121 RESID 149 (E): CB 28.830 28.830 29.090 -0.260 RESID 149 (E): H 8.680 8.680 8.029 0.651 RESID 150 (G): N 104.450 104.450 107.415 -2.965 RESID 150 (G): C 175.670 175.670 175.792 -0.122 RESID 150 (G): CA 47.250 47.250 46.471 0.779 RESID 150 (G): H 8.180 8.180 7.972 0.208 RESID 151 (Y): N 122.120 122.120 124.385 -2.265 RESID 151 (Y): HA 4.380 4.380 4.191 0.189 RESID 151 (Y): C 179.360 179.360 177.465 1.895 RESID 151 (Y): CA 62.320 62.320 62.079 0.241 RESID 151 (Y): CB 36.390 36.390 38.796 -2.406 RESID 151 (Y): H 7.910 7.910 8.461 -0.551 RESID 152 (L): N 120.020 120.020 119.127 0.893 RESID 152 (L): HA 4.030 4.030 4.252 -0.222 RESID 152 (L): C 180.320 180.320 178.488 1.832 RESID 152 (L): CA 57.760 57.760 57.657 0.103 RESID 152 (L): CB 41.000 41.000 42.085 -1.085 RESID 152 (L): H 8.630 8.630 7.905 0.725 RESID 153 (K): N 119.730 119.730 118.810 0.920 RESID 153 (K): HA 3.970 3.970 3.983 -0.013 RESID 153 (K): C 178.150 178.150 178.116 0.034 RESID 153 (K): CA 59.400 59.400 59.012 0.388 RESID 153 (K): CB 32.350 32.350 32.418 -0.068 RESID 153 (K): H 8.260 8.260 7.649 0.611 RESID 154 (D): N 117.020 117.020 115.902 1.118 RESID 154 (D): HA 4.000 4.000 4.586 -0.586 RESID 154 (D): C 175.660 175.660 176.619 -0.959 RESID 154 (D): CA 55.030 55.030 55.854 -0.824 RESID 154 (D): H 7.560 7.560 7.859 -0.299 RESID 155 (H): N 117.160 117.160 118.407 -1.247 RESID 155 (H): HA 4.900 4.900 4.901 -0.001 RESID 155 (H): CA 54.150 54.150 53.556 0.594 RESID 155 (H): CB 27.990 27.990 31.094 -3.104 RESID 155 (H): H 7.430 7.430 7.634 -0.204 N HA C CA CB H RESID 4 (Y): -4.075 -0.045 -0.948 0.489 0.555 0.378 RESID 5 (T): 1.280 0.460 -0.268 -0.262 0.356 -0.232 RESID 6 (Y): -1.358 0.479 1.158 0.252 -0.641 0.668 RESID 7 (E): -4.732 0.612 1.036 0.473 0.646 0.894 RESID 8 (N): -4.579 0.035 ----- 0.477 1.324 -0.380 RESID 9 (E): -3.989 0.790 -0.576 -0.844 2.646 -0.453 RESID 10 (F): -4.726 0.118 0.267 -1.701 -1.800 -0.482 RESID 11 (T): -5.421 0.293 0.098 0.966 0.684 0.837 RESID 12 (S): -3.599 ----- 0.062 0.299 -0.289 -0.025 RESID 13 (D): 4.831 0.054 -1.809 0.608 -0.039 0.566 RESID 14 (I): 6.986 0.456 ----- -3.229 0.711 0.185 RESID 15 (P): ----- -0.139 -0.642 0.763 0.632 ----- RESID 16 (A): 1.072 0.034 ----- -0.026 0.227 0.122 RESID 17 (P): ----- -0.399 0.591 0.627 -0.148 ----- RESID 18 (K): -2.649 -0.111 ----- -0.110 0.055 -1.227 RESID 19 (L): -0.977 -0.407 0.361 0.555 0.118 -0.222 RESID 20 (F): -0.725 -0.303 -0.654 0.998 0.295 0.570 RESID 21 (K): -1.636 -0.202 -0.925 0.399 0.416 -0.849 RESID 22 (A): 1.287 0.174 -1.880 3.715 1.585 -0.145 RESID 23 (F): -9.443 -0.118 -1.148 -2.055 -0.924 0.592 RESID 24 (V): 0.488 -0.273 1.427 0.580 -1.889 -0.057 RESID 25 (L): -6.051 -0.096 ----- -0.062 -1.069 -0.028 RESID 26 (D): 0.075 0.819 0.234 -1.463 3.356 0.382 RESID 27 (A): 0.358 -0.039 0.125 1.560 1.195 -1.525 RESID 28 (D): -3.434 -0.240 -1.160 -1.799 -0.574 0.244 RESID 29 (N): -1.811 0.084 -0.571 -0.676 0.980 -0.560 RESID 30 (L): -1.239 0.046 ----- 0.927 1.506 -0.106 RESID 31 (I): -3.538 0.007 ----- -0.714 -1.302 -0.061 RESID 32 (P): ----- 0.288 -0.169 0.721 0.279 ----- RESID 33 (K): -5.610 0.057 0.077 -0.459 0.943 -0.246 RESID 34 (I): -5.043 0.358 -0.510 -1.674 0.793 0.063 RESID 35 (A): 4.112 0.174 ----- 0.464 0.640 1.455 RESID 36 (P): ----- 0.363 -0.041 -0.333 -0.733 ----- RESID 37 (Q): -1.745 0.100 0.764 -0.726 -0.483 0.228 RESID 38 (A): 2.796 -0.038 0.500 -0.223 0.478 0.581 RESID 39 (V): 2.124 -0.220 -1.776 2.362 -1.343 0.345 RESID 40 (K): 0.037 0.302 0.802 -1.309 0.893 0.445 RESID 41 (C): -2.936 0.194 -1.689 -2.117 -0.325 -0.132 RESID 42 (A): -2.290 0.483 -0.603 0.011 2.170 0.111 RESID 43 (E): -2.543 -0.023 ----- -0.282 0.756 0.492 RESID 44 (I): ----- -0.448 0.252 1.273 -0.728 ----- RESID 45 (L): -0.483 0.217 0.562 -0.684 -0.562 0.031 RESID 46 (E): 3.084 0.146 -0.658 0.185 0.720 0.191 RESID 47 (G): -0.005 ----- -0.236 -1.072 ----- -0.175 RESID 48 (D): -5.514 0.403 1.410 -1.869 2.418 -0.475 RESID 49 (G): 8.756 ----- 0.502 0.057 ----- 0.271 RESID 50 (G): -1.142 ----- ----- 0.768 ----- -0.108 RESID 51 (P): ----- -0.354 -0.896 1.539 0.246 ----- RESID 52 (G): -0.036 ----- -0.007 -0.972 ----- 0.316 RESID 53 (T): 2.955 0.027 -0.698 2.001 0.164 0.483 RESID 54 (I): -0.189 0.786 0.415 1.055 0.527 0.083 RESID 55 (K): 1.742 -0.003 -1.252 -0.513 0.294 0.744 RESID 56 (K): 0.314 0.626 0.761 -0.675 0.434 0.413 RESID 57 (I): 4.564 0.286 0.302 0.730 -1.572 0.096 RESID 58 (T): 5.075 0.456 1.148 1.776 -0.105 0.695 RESID 59 (F): 0.049 0.275 -2.290 -0.941 -0.535 0.060 RESID 60 (G): -8.984 ----- 0.670 -0.075 ----- -0.756 RESID 61 (E): -0.893 -0.368 ----- 2.069 -0.585 -0.028 RESID 62 (G): 2.121 ----- ----- -0.767 ----- 0.197 RESID 66 (G): ----- ----- 4.874 -0.504 ----- ----- RESID 67 (Y): -5.770 0.020 1.875 0.056 0.654 0.333 RESID 68 (V): -9.446 0.331 0.450 -1.403 0.506 -0.219 RESID 69 (K): -5.302 0.665 0.401 0.748 0.969 -0.408 RESID 70 (H): 1.037 0.865 0.661 -3.027 2.867 0.802 RESID 71 (K): -1.640 0.087 0.642 -0.022 -0.386 0.085 RESID 72 (I): 1.566 -0.417 -0.384 1.854 -1.573 0.894 RESID 73 (H): 2.105 0.451 1.451 -0.951 0.118 0.709 RESID 74 (S): -0.583 0.141 0.323 -0.083 2.381 0.625 RESID 75 (I): 4.035 -0.354 -0.532 2.657 -0.586 0.446 RESID 76 (D): 0.973 0.034 0.681 -0.940 0.117 0.026 RESID 77 (K): -0.407 0.453 -1.096 -1.932 0.370 0.294 RESID 78 (V): 2.648 0.095 -0.035 -0.119 0.376 0.230 RESID 79 (N): -0.444 -0.152 -1.057 -0.506 1.067 -0.161 RESID 80 (H): 1.201 ----- 0.060 -0.428 0.562 -0.548 RESID 81 (T): -4.027 0.913 0.157 -1.767 0.157 0.140 RESID 82 (Y): -2.739 0.803 0.356 -1.868 0.718 -0.011 RESID 83 (S): -1.623 0.683 0.531 -1.264 -0.401 1.012 RESID 84 (Y): 2.209 -0.039 -0.763 -0.007 -0.693 -0.281 RESID 85 (S): 0.804 0.420 0.544 -0.049 -1.357 -0.146 RESID 86 (L): 4.528 0.015 -0.954 1.522 0.470 0.837 RESID 87 (I): -10.438 0.921 -0.069 -3.268 0.902 -0.487 RESID 88 (E): 6.166 -0.039 -0.337 1.636 1.342 0.155 RESID 89 (G): 4.237 ----- 0.658 0.655 ----- 0.514 RESID 90 (D): -0.782 0.090 -0.579 0.512 0.862 -0.027 RESID 91 (A): -2.303 0.007 -0.268 0.216 0.278 -0.328 RESID 92 (L): -0.771 0.256 -1.499 -1.017 -1.992 0.056 RESID 93 (S): 1.814 0.644 -0.741 -1.619 1.516 -0.108 RESID 94 (E): 0.910 -0.055 0.506 0.804 -0.429 0.213 RESID 95 (N): -2.822 0.130 -1.184 -0.830 -0.020 0.823 RESID 96 (I): 0.522 0.020 ----- -1.055 0.397 -0.542 RESID 97 (E): -0.922 0.271 ----- 0.896 1.836 0.151 RESID 98 (K): ----- 0.161 -2.660 -1.573 1.754 ----- RESID 99 (I): -0.764 0.100 -0.051 0.493 0.448 -0.720 RESID 100 (D): 0.031 0.219 -0.148 -0.558 1.364 0.371 RESID 101 (Y): -2.363 0.432 0.554 0.238 0.262 0.072 RESID 102 (E): 0.043 0.269 -0.136 0.562 -0.888 -0.764 RESID 103 (T): 5.977 0.447 -0.310 0.585 0.037 0.360 RESID 104 (K): 0.022 0.498 0.161 -0.131 -0.166 0.881 RESID 105 (L): -3.239 0.752 0.030 0.295 -0.835 0.197 RESID 106 (V): 0.217 0.008 0.918 0.491 -0.795 0.113 RESID 107 (S): 2.017 -0.043 0.116 3.093 -1.744 0.612 RESID 108 (A): 3.327 -0.243 ----- 0.938 0.104 -0.150 RESID 109 (P): ----- 0.136 ----- -1.444 0.527 ----- RESID 110 (H): ----- 0.298 -0.168 -1.002 -0.748 ----- RESID 111 (G): 2.248 ----- 0.440 0.012 ----- -0.132 RESID 112 (G): -0.670 ----- 0.940 -0.108 ----- -0.358 RESID 113 (T): 3.643 0.185 -0.326 1.261 1.764 0.983 RESID 114 (I): 0.252 0.414 -0.032 -0.271 0.844 0.658 RESID 115 (I): 3.812 -0.299 0.037 1.381 -2.334 0.214 RESID 116 (K): -1.213 0.039 0.575 0.015 0.128 0.812 RESID 117 (T): -1.900 0.458 0.945 -0.641 0.533 -0.170 RESID 118 (T): 1.041 -0.505 0.322 1.072 -0.226 0.748 RESID 119 (S): 2.824 -0.310 0.430 -0.721 -0.199 0.492 RESID 120 (K): 2.333 0.563 0.817 -0.787 -0.239 0.557 RESID 121 (Y): 4.935 ----- ----- 2.680 -0.570 1.364 RESID 122 (H): ----- ----- -0.778 ----- ----- ----- RESID 123 (T): 16.406 0.604 -0.172 -0.191 -0.961 0.692 RESID 124 (K): -3.606 0.815 -0.520 -3.890 1.282 -0.010 RESID 125 (G): 5.648 ----- 0.210 0.208 ----- 0.116 RESID 126 (D): 1.181 -0.032 0.093 0.662 -0.452 0.328 RESID 127 (V): -0.684 0.171 -0.788 -1.403 1.597 0.072 RESID 128 (E): -1.660 -0.475 0.398 0.215 -0.837 -0.191 RESID 129 (I): 1.665 -0.407 1.537 -0.329 -3.545 -1.157 RESID 130 (K): 4.138 -0.301 0.683 -0.079 -0.194 0.191 RESID 131 (E): -0.747 -0.006 0.435 -0.795 -0.064 -0.310 RESID 132 (E): -0.857 -0.046 -0.205 0.585 0.303 0.283 RESID 133 (H): 0.377 0.142 0.706 -0.338 1.091 -0.441 RESID 134 (V): 0.448 0.177 1.841 -1.562 0.054 -0.407 RESID 135 (K): 1.471 0.175 0.023 -0.248 -0.153 0.040 RESID 136 (A): 1.180 0.198 1.374 -0.028 0.029 0.437 RESID 137 (G): -0.927 ----- 0.667 0.211 ----- 0.372 RESID 138 (K): 2.682 0.305 -0.192 -0.312 0.341 0.445 RESID 139 (E): 0.655 0.125 1.039 -0.161 -0.012 0.583 RESID 140 (K): 0.075 0.202 0.607 -0.086 0.038 0.556 RESID 141 (A): 1.293 0.150 0.179 0.318 0.284 0.053 RESID 142 (A): -0.292 -0.188 1.493 0.099 -0.037 0.496 RESID 143 (H): -0.576 0.017 -0.090 -0.004 0.799 0.256 RESID 144 (L): -1.004 0.173 0.226 0.376 -0.465 0.093 RESID 145 (F): -1.017 -0.126 -0.036 0.708 0.042 0.474 RESID 146 (K): 0.547 -0.244 -1.329 -0.323 0.026 0.532 RESID 147 (L): -0.790 0.052 1.658 -0.102 0.982 0.639 RESID 148 (I): 1.215 -0.151 -1.558 1.348 1.239 0.312 RESID 149 (E): 1.195 -0.421 -1.125 0.121 -0.260 0.651 RESID 150 (G): -2.965 ----- -0.122 0.779 ----- 0.208 RESID 151 (Y): -2.265 0.189 1.895 0.241 -2.406 -0.551 RESID 152 (L): 0.893 -0.222 1.832 0.103 -1.085 0.725 RESID 153 (K): 0.920 -0.013 0.034 0.388 -0.068 0.611 RESID 154 (D): 1.118 -0.586 -0.959 -0.824 ----- -0.299 RESID 155 (H): -1.247 -0.001 ----- 0.594 -3.104 -0.204 DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 139 Average Difference: 0.120 +/- 3.515 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 159 Average Difference: -0.143 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 131 Average Difference: -0.063 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 149 Average Difference: 0.056 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 135 Average Difference: -0.142 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 139 Average Difference: -0.151 +/- 0.490 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 122.974 -3.064 RESID 3 (V): HA 4.920 4.920 4.179 0.741 RESID 3 (V): CA 61.020 61.020 61.545 -0.525 RESID 3 (V): CB 34.130 34.130 33.828 0.302 RESID 3 (V): H 7.630 7.630 7.931 -0.301 RESID 4 (Y): N 119.930 119.930 125.184 -5.254 RESID 4 (Y): HA 4.670 4.670 4.623 0.047 RESID 4 (Y): C 174.670 174.670 175.025 -0.355 RESID 4 (Y): CA 57.470 57.470 56.789 0.681 RESID 4 (Y): CB 41.270 41.270 40.474 0.796 RESID 4 (Y): H 8.660 8.660 8.523 0.137 RESID 5 (T): N 119.930 119.930 118.804 1.126 RESID 5 (T): HA 5.290 5.290 4.700 0.590 RESID 5 (T): C 173.180 173.180 173.499 -0.319 RESID 5 (T): CA 61.780 61.780 61.848 -0.068 RESID 5 (T): CB 70.360 70.360 69.684 0.675 RESID 5 (T): H 8.230 8.230 8.338 -0.108 RESID 6 (Y): N 125.060 125.060 125.737 -0.677 RESID 6 (Y): HA 5.290 5.290 4.784 0.506 RESID 6 (Y): C 174.380 174.380 174.386 -0.006 RESID 6 (Y): CA 57.110 57.110 56.924 0.186 RESID 6 (Y): CB 41.850 41.850 41.604 0.246 RESID 6 (Y): H 9.210 9.210 8.508 0.702 RESID 7 (E): N 122.360 122.360 123.944 -1.584 RESID 7 (E): HA 5.360 5.360 4.960 0.400 RESID 7 (E): C 175.390 175.390 175.053 0.337 RESID 7 (E): CA 54.980 54.980 54.882 0.098 RESID 7 (E): CB 33.050 33.050 32.336 0.714 RESID 7 (E): H 8.830 8.830 8.738 0.092 RESID 8 (N): N 119.960 119.960 123.662 -3.702 RESID 8 (N): HA 5.100 5.100 5.048 0.052 RESID 8 (N): CA 52.620 52.620 51.717 0.903 RESID 8 (N): CB 43.210 43.210 41.561 1.649 RESID 8 (N): H 8.800 8.800 9.237 -0.437 RESID 9 (E): N 121.420 121.420 122.075 -0.655 RESID 9 (E): HA 5.600 5.600 4.860 0.740 RESID 9 (E): C 174.590 174.590 174.982 -0.392 RESID 9 (E): CA 54.770 54.770 55.452 -0.681 RESID 9 (E): CB 33.750 33.750 32.852 0.898 RESID 9 (E): H 8.330 8.330 8.589 -0.259 RESID 10 (F): N 121.240 121.240 125.298 -4.058 RESID 10 (F): HA 5.020 5.020 4.757 0.263 RESID 10 (F): C 173.880 173.880 173.318 0.562 RESID 10 (F): CA 55.550 55.550 57.508 -1.958 RESID 10 (F): CB 41.470 41.470 42.707 -1.237 RESID 10 (F): H 8.760 8.760 8.304 0.456 RESID 11 (T): N 113.110 113.110 116.698 -3.588 RESID 11 (T): HA 5.170 5.170 5.230 -0.060 RESID 11 (T): C 173.530 173.530 173.620 -0.090 RESID 11 (T): CA 60.940 60.940 59.662 1.278 RESID 11 (T): CB 71.260 71.260 70.858 0.403 RESID 11 (T): H 8.470 8.470 7.602 0.868 RESID 12 (S): N 115.490 115.490 115.441 0.049 RESID 12 (S): C 173.530 173.530 172.641 0.889 RESID 12 (S): CA 56.460 56.460 57.244 -0.784 RESID 12 (S): CB 66.320 66.320 66.304 0.016 RESID 12 (S): H 8.870 8.870 8.695 0.175 RESID 13 (D): N 126.650 126.650 121.205 5.445 RESID 13 (D): HA 4.740 4.740 4.703 0.037 RESID 13 (D): C 174.520 174.520 175.951 -1.431 RESID 13 (D): CA 55.030 55.030 53.449 1.581 RESID 13 (D): CB 41.000 41.000 41.617 -0.617 RESID 13 (D): H 9.060 9.060 8.435 0.625 RESID 14 (I): N 123.580 123.580 116.725 6.855 RESID 14 (I): HA 4.350 4.350 3.933 0.417 RESID 14 (I): CA 57.390 57.390 61.325 -3.935 RESID 14 (I): CB 37.340 37.340 37.437 -0.097 RESID 14 (I): H 8.470 8.470 8.202 0.268 RESID 15 (P): HA 4.440 4.440 4.519 -0.079 RESID 15 (P): C 177.130 177.130 177.691 -0.561 RESID 15 (P): CA 63.070 63.070 62.296 0.774 RESID 15 (P): CB 33.450 33.450 32.758 0.692 RESID 16 (A): N 126.780 126.780 126.248 0.532 RESID 16 (A): HA 4.000 4.000 3.979 0.021 RESID 16 (A): CA 57.100 57.100 57.085 0.015 RESID 16 (A): CB 16.300 16.300 16.113 0.187 RESID 16 (A): H 8.570 8.570 8.521 0.049 RESID 17 (P): HA 3.900 3.900 4.338 -0.438 RESID 17 (P): C 179.610 179.610 179.229 0.381 RESID 17 (P): CA 66.010 66.010 65.295 0.715 RESID 17 (P): CB 30.900 30.900 31.156 -0.256 RESID 18 (K): N 116.630 116.630 118.848 -2.218 RESID 18 (K): HA 4.140 4.140 4.163 -0.023 RESID 18 (K): CA 59.270 59.270 59.551 -0.281 RESID 18 (K): CB 32.320 32.320 31.867 0.453 RESID 18 (K): H 6.710 6.710 8.031 -1.321 RESID 19 (L): N 118.930 118.930 120.297 -1.367 RESID 19 (L): HA 3.840 3.840 4.243 -0.403 RESID 19 (L): C 178.380 178.380 178.171 0.209 RESID 19 (L): CA 57.430 57.430 56.855 0.575 RESID 19 (L): CB 42.090 42.090 41.995 0.095 RESID 19 (L): H 7.950 7.950 8.267 -0.317 RESID 20 (F): N 118.660 118.660 120.614 -1.954 RESID 20 (F): HA 3.850 3.850 4.153 -0.303 RESID 20 (F): C 177.680 177.680 177.094 0.586 RESID 20 (F): CA 62.880 62.880 61.961 0.919 RESID 20 (F): CB 39.420 39.420 39.218 0.202 RESID 20 (F): H 9.040 9.040 8.594 0.446 RESID 21 (K): N 118.430 118.430 118.849 -0.419 RESID 21 (K): HA 3.770 3.770 3.991 -0.221 RESID 21 (K): C 176.400 176.400 178.688 -2.288 RESID 21 (K): CA 60.160 60.160 59.963 0.197 RESID 21 (K): CB 33.000 33.000 32.361 0.639 RESID 21 (K): H 7.630 7.630 8.227 -0.597 RESID 22 (A): N 118.710 118.710 120.215 -1.505 RESID 22 (A): HA 4.770 4.770 4.330 0.440 RESID 22 (A): C 175.450 175.450 178.050 -2.600 RESID 22 (A): CA 55.540 55.540 53.931 1.609 RESID 22 (A): CB 20.200 20.200 18.709 1.492 RESID 22 (A): H 7.390 7.390 7.566 -0.176 RESID 23 (F): N 109.720 109.720 116.567 -6.847 RESID 23 (F): HA 4.240 4.240 4.230 0.010 RESID 23 (F): C 174.130 174.130 175.072 -0.942 RESID 23 (F): CA 58.320 58.320 60.075 -1.755 RESID 23 (F): CB 40.440 40.440 40.032 0.408 RESID 23 (F): H 8.400 8.400 7.782 0.618 RESID 24 (V): N 113.250 113.250 117.196 -3.946 RESID 24 (V): HA 3.320 3.320 3.473 -0.153 RESID 24 (V): C 177.660 177.660 177.599 0.061 RESID 24 (V): CA 63.500 63.500 63.441 0.059 RESID 24 (V): CB 30.880 30.880 32.309 -1.429 RESID 24 (V): H 7.220 7.220 7.389 -0.169 RESID 25 (L): N 116.250 116.250 121.734 -5.484 RESID 25 (L): HA 3.890 3.890 4.046 -0.156 RESID 25 (L): CA 57.910 57.910 57.979 -0.069 RESID 25 (L): CB 41.000 41.000 41.820 -0.820 RESID 25 (L): H 7.180 7.180 7.978 -0.798 RESID 26 (D): N 117.160 117.160 116.745 0.415 RESID 26 (D): HA 5.300 5.300 4.689 0.611 RESID 26 (D): C 177.300 177.300 176.287 1.013 RESID 26 (D): CA 53.170 53.170 54.474 -1.304 RESID 26 (D): CB 42.920 42.920 40.176 2.744 RESID 26 (D): H 8.070 8.070 7.762 0.308 RESID 27 (A): N 123.040 123.040 123.251 -0.211 RESID 27 (A): HA 3.760 3.760 3.763 -0.003 RESID 27 (A): C 178.900 178.900 178.860 0.040 RESID 27 (A): CA 56.040 56.040 54.874 1.165 RESID 27 (A): CB 19.430 19.430 18.523 0.908 RESID 27 (A): H 6.360 6.360 7.205 -0.845 RESID 28 (D): N 115.060 115.060 118.018 -2.958 RESID 28 (D): HA 3.980 3.980 4.242 -0.262 RESID 28 (D): C 175.850 175.850 176.814 -0.964 RESID 28 (D): CA 55.540 55.540 57.196 -1.655 RESID 28 (D): CB 39.640 39.640 40.230 -0.590 RESID 28 (D): H 8.290 8.290 8.292 -0.002 RESID 29 (N): N 113.110 113.110 115.566 -2.456 RESID 29 (N): HA 4.730 4.730 4.624 0.106 RESID 29 (N): C 176.430 176.430 176.981 -0.551 RESID 29 (N): CA 53.610 53.610 54.554 -0.944 RESID 29 (N): CB 40.260 40.260 39.004 1.256 RESID 29 (N): H 7.360 7.360 7.953 -0.593 RESID 30 (L): N 120.630 120.630 122.301 -1.671 RESID 30 (L): HA 4.020 4.020 4.026 -0.006 RESID 30 (L): CA 57.800 57.800 57.502 0.298 RESID 30 (L): CB 42.780 42.780 41.886 0.894 RESID 30 (L): H 8.320 8.320 8.440 -0.120 RESID 31 (I): N 116.170 116.170 119.832 -3.662 RESID 31 (I): HA 3.650 3.650 3.570 0.080 RESID 31 (I): CA 66.800 66.800 67.435 -0.635 RESID 31 (I): CB 33.910 33.910 35.212 -1.302 RESID 31 (I): H 8.140 8.140 8.215 -0.075 RESID 32 (P): HA 4.520 4.520 4.143 0.377 RESID 32 (P): C 177.680 177.680 177.756 -0.076 RESID 32 (P): CA 65.520 65.520 64.721 0.799 RESID 32 (P): CB 31.520 31.520 31.278 0.242 RESID 33 (K): N 112.410 112.410 117.987 -5.577 RESID 33 (K): HA 4.150 4.150 4.018 0.132 RESID 33 (K): C 178.220 178.220 179.019 -0.799 RESID 33 (K): CA 58.290 58.290 58.599 -0.308 RESID 33 (K): CB 32.910 32.910 32.396 0.514 RESID 33 (K): H 6.880 6.880 7.342 -0.462 RESID 34 (I): N 112.260 112.260 116.758 -4.498 RESID 34 (I): HA 4.320 4.320 3.813 0.507 RESID 34 (I): C 175.920 175.920 175.765 0.155 RESID 34 (I): CA 61.820 61.820 63.843 -2.023 RESID 34 (I): CB 39.350 39.350 38.396 0.954 RESID 34 (I): H 7.560 7.560 8.034 -0.474 RESID 35 (A): N 124.420 124.420 119.756 4.664 RESID 35 (A): HA 4.970 4.970 4.739 0.231 RESID 35 (A): CA 50.360 50.360 50.636 -0.276 RESID 35 (A): CB 19.260 19.260 19.052 0.207 RESID 35 (A): H 8.820 8.820 7.100 1.720 RESID 36 (P): HA 4.730 4.730 4.284 0.446 RESID 36 (P): C 177.890 177.890 177.493 0.397 RESID 36 (P): CA 64.240 64.240 64.407 -0.167 RESID 36 (P): CB 31.680 31.680 32.337 -0.657 RESID 37 (Q): N 115.580 115.580 116.046 -0.466 RESID 37 (Q): HA 4.250 4.250 4.147 0.103 RESID 37 (Q): C 177.740 177.740 177.120 0.620 RESID 37 (Q): CA 57.310 57.310 57.303 0.007 RESID 37 (Q): CB 27.520 27.520 27.416 0.104 RESID 37 (Q): H 8.660 8.660 8.555 0.105 RESID 38 (A): N 123.250 123.250 119.944 3.306 RESID 38 (A): HA 4.390 4.390 4.380 0.010 RESID 38 (A): C 177.850 177.850 176.947 0.903 RESID 38 (A): CA 53.500 53.500 53.690 -0.190 RESID 38 (A): CB 19.830 19.830 19.732 0.098 RESID 38 (A): H 8.030 8.030 7.437 0.593 RESID 39 (V): N 117.330 117.330 109.415 7.915 RESID 39 (V): HA 4.130 4.130 4.031 0.099 RESID 39 (V): C 172.750 172.750 174.665 -1.915 RESID 39 (V): CA 62.450 62.450 59.832 2.618 RESID 39 (V): CB 32.630 32.630 33.990 -1.360 RESID 39 (V): H 7.660 7.660 7.038 0.622 RESID 40 (K): N 125.270 125.270 122.590 2.680 RESID 40 (K): HA 4.460 4.460 4.120 0.340 RESID 40 (K): C 177.240 177.240 176.645 0.595 RESID 40 (K): CA 57.450 57.450 58.839 -1.389 RESID 40 (K): CB 34.000 34.000 33.282 0.718 RESID 40 (K): H 8.910 8.910 8.643 0.267 RESID 41 (C): N 112.210 112.210 115.684 -3.474 RESID 41 (C): HA 4.560 4.560 4.334 0.226 RESID 41 (C): C 170.900 170.900 172.385 -1.485 RESID 41 (C): CA 57.020 57.020 59.194 -2.175 RESID 41 (C): CB 29.800 29.800 29.645 0.155 RESID 41 (C): H 7.680 7.680 7.748 -0.068 RESID 42 (A): N 125.620 125.620 129.490 -3.870 RESID 42 (A): HA 5.220 5.220 4.404 0.816 RESID 42 (A): C 175.690 175.690 176.477 -0.787 RESID 42 (A): CA 50.980 50.980 51.786 -0.806 RESID 42 (A): CB 22.000 22.000 19.483 2.517 RESID 42 (A): H 8.700 8.700 8.533 0.167 RESID 43 (E): N 120.730 120.730 123.462 -2.732 RESID 43 (E): HA 4.660 4.660 4.727 -0.067 RESID 43 (E): CA 54.370 54.370 54.716 -0.346 RESID 43 (E): CB 34.120 34.120 33.535 0.585 RESID 43 (E): H 8.810 8.810 8.219 0.591 RESID 44 (I): HA 4.040 4.040 4.489 -0.449 RESID 44 (I): C 176.190 176.190 176.169 0.021 RESID 44 (I): CA 61.990 61.990 60.625 1.365 RESID 44 (I): CB 37.780 37.780 38.478 -0.698 RESID 45 (L): N 129.030 129.030 129.473 -0.443 RESID 45 (L): HA 4.450 4.450 4.166 0.284 RESID 45 (L): C 177.270 177.270 176.602 0.668 RESID 45 (L): CA 56.010 56.010 56.766 -0.756 RESID 45 (L): CB 42.480 42.480 42.974 -0.493 RESID 45 (L): H 9.090 9.090 9.005 0.085 RESID 46 (E): N 116.640 116.640 113.514 3.126 RESID 46 (E): HA 4.610 4.610 4.457 0.153 RESID 46 (E): C 174.840 174.840 175.502 -0.662 RESID 46 (E): CA 55.610 55.610 55.415 0.195 RESID 46 (E): CB 33.570 33.570 32.850 0.720 RESID 46 (E): H 7.700 7.700 7.507 0.193 RESID 47 (G): N 110.230 110.230 110.222 0.008 RESID 47 (G): C 173.630 173.630 173.885 -0.255 RESID 47 (G): CA 44.680 44.680 45.787 -1.107 RESID 47 (G): H 8.620 8.620 8.783 -0.163 RESID 48 (D): N 115.220 115.220 120.708 -5.488 RESID 48 (D): HA 4.770 4.770 4.369 0.401 RESID 48 (D): C 177.340 177.340 175.941 1.399 RESID 48 (D): CA 52.920 52.920 54.816 -1.896 RESID 48 (D): CB 41.680 41.680 39.313 2.367 RESID 48 (D): H 7.960 7.960 8.445 -0.485 RESID 49 (G): N 110.900 110.900 102.001 8.899 RESID 49 (G): C 174.750 174.750 174.195 0.555 RESID 49 (G): CA 45.310 45.310 45.196 0.114 RESID 49 (G): H 8.750 8.750 8.437 0.313 RESID 50 (G): N 107.020 107.020 108.174 -1.154 RESID 50 (G): CA 43.600 43.600 42.750 0.850 RESID 50 (G): H 8.300 8.300 8.367 -0.067 RESID 51 (P): HA 3.960 3.960 4.120 -0.160 RESID 51 (P): C 176.780 176.780 177.019 -0.239 RESID 51 (P): CA 65.000 65.000 63.388 1.612 RESID 51 (P): CB 31.870 31.870 31.577 0.293 RESID 52 (G): N 114.320 114.320 115.085 -0.765 RESID 52 (G): C 174.170 174.170 174.344 -0.174 RESID 52 (G): CA 44.680 44.680 45.565 -0.885 RESID 52 (G): H 9.240 9.240 9.033 0.207 RESID 53 (T): N 118.900 118.900 116.192 2.708 RESID 53 (T): HA 4.660 4.660 4.526 0.134 RESID 53 (T): C 173.510 173.510 174.269 -0.759 RESID 53 (T): CA 64.580 64.580 63.368 1.212 RESID 53 (T): CB 70.070 70.070 69.798 0.272 RESID 53 (T): H 7.910 7.910 7.427 0.483 RESID 54 (I): N 124.830 124.830 125.929 -1.099 RESID 54 (I): HA 5.310 5.310 4.658 0.652 RESID 54 (I): C 175.260 175.260 174.681 0.579 RESID 54 (I): CA 59.870 59.870 60.496 -0.626 RESID 54 (I): CB 39.450 39.450 39.992 -0.542 RESID 54 (I): H 8.550 8.550 8.585 -0.035 RESID 55 (K): N 126.970 126.970 126.458 0.512 RESID 55 (K): HA 5.300 5.300 5.263 0.037 RESID 55 (K): C 173.950 173.950 175.384 -1.434 RESID 55 (K): CA 53.830 53.830 54.350 -0.520 RESID 55 (K): CB 36.730 36.730 35.989 0.741 RESID 55 (K): H 9.400 9.400 9.227 0.173 RESID 56 (K): N 124.220 124.220 124.047 0.173 RESID 56 (K): HA 5.280 5.280 4.646 0.634 RESID 56 (K): C 175.230 175.230 174.403 0.827 RESID 56 (K): CA 54.790 54.790 55.762 -0.972 RESID 56 (K): CB 36.060 36.060 35.890 0.170 RESID 56 (K): H 9.360 9.360 9.043 0.317 RESID 57 (I): N 132.380 132.380 127.843 4.537 RESID 57 (I): HA 4.640 4.640 4.397 0.243 RESID 57 (I): C 174.840 174.840 174.944 -0.104 RESID 57 (I): CA 60.480 60.480 60.194 0.286 RESID 57 (I): CB 39.270 39.270 41.018 -1.748 RESID 57 (I): H 9.240 9.240 9.145 0.095 RESID 58 (T): N 122.310 122.310 121.995 0.315 RESID 58 (T): HA 5.180 5.180 4.858 0.322 RESID 58 (T): C 174.260 174.260 173.138 1.122 RESID 58 (T): CA 61.720 61.720 61.826 -0.106 RESID 58 (T): CB 70.640 70.640 70.784 -0.144 RESID 58 (T): H 8.720 8.720 8.494 0.226 RESID 59 (F): N 124.570 124.570 125.432 -0.862 RESID 59 (F): HA 5.020 5.020 4.825 0.195 RESID 59 (F): C 174.510 174.510 176.302 -1.792 RESID 59 (F): CA 56.450 56.450 57.272 -0.822 RESID 59 (F): CB 41.010 41.010 40.096 0.914 RESID 59 (F): H 8.570 8.570 8.414 0.156 RESID 60 (G): N 104.600 104.600 112.609 -8.009 RESID 60 (G): C 173.500 173.500 172.581 0.919 RESID 60 (G): CA 44.830 44.830 44.303 0.527 RESID 60 (G): H 7.800 7.800 8.220 -0.420 RESID 61 (E): N 119.400 119.400 120.324 -0.924 RESID 61 (E): HA 4.110 4.110 4.394 -0.284 RESID 61 (E): CA 56.800 56.800 55.708 1.092 RESID 61 (E): CB 30.940 30.940 30.667 0.273 RESID 61 (E): H 8.290 8.290 8.467 -0.177 RESID 62 (G): N 110.940 110.940 114.217 -3.277 RESID 62 (G): CA 46.200 46.200 45.152 1.048 RESID 62 (G): H 8.870 8.870 8.687 0.183 RESID 66 (G): C 176.930 176.930 172.804 4.126 RESID 66 (G): CA 45.080 45.080 45.338 -0.258 RESID 67 (Y): N 115.490 115.490 115.782 -0.292 RESID 67 (Y): HA 5.580 5.580 5.522 0.058 RESID 67 (Y): C 175.470 175.470 173.398 2.072 RESID 67 (Y): CA 55.920 55.920 55.901 0.019 RESID 67 (Y): CB 41.720 41.720 41.200 0.520 RESID 67 (Y): H 8.110 8.110 7.596 0.514 RESID 68 (V): N 111.980 111.980 121.166 -9.186 RESID 68 (V): HA 5.020 5.020 4.908 0.112 RESID 68 (V): C 175.480 175.480 175.070 0.410 RESID 68 (V): CA 59.500 59.500 60.298 -0.798 RESID 68 (V): CB 36.460 36.460 36.366 0.094 RESID 68 (V): H 8.840 8.840 8.602 0.238 RESID 69 (K): N 118.430 118.430 121.433 -3.003 RESID 69 (K): HA 5.700 5.700 4.787 0.913 RESID 69 (K): C 175.740 175.740 175.148 0.592 RESID 69 (K): CA 55.370 55.370 54.393 0.977 RESID 69 (K): CB 36.580 36.580 36.192 0.388 RESID 69 (K): H 8.590 8.590 9.168 -0.578 RESID 70 (H): N 122.590 122.590 119.045 3.545 RESID 70 (H): HA 6.190 6.190 5.302 0.888 RESID 70 (H): C 174.590 174.590 173.639 0.951 RESID 70 (H): CA 51.840 51.840 54.836 -2.996 RESID 70 (H): CB 36.010 36.010 34.059 1.951 RESID 70 (H): H 9.160 9.160 8.453 0.707 RESID 71 (K): N 122.760 122.760 122.337 0.423 RESID 71 (K): HA 5.490 5.490 5.520 -0.030 RESID 71 (K): C 175.500 175.500 174.677 0.823 RESID 71 (K): CA 54.040 54.040 54.304 -0.264 RESID 71 (K): CB 35.870 35.870 36.782 -0.912 RESID 71 (K): H 9.460 9.460 9.441 0.019 RESID 72 (I): N 127.870 127.870 126.819 1.051 RESID 72 (I): HA 3.880 3.880 4.467 -0.587 RESID 72 (I): C 175.430 175.430 175.554 -0.124 RESID 72 (I): CA 62.400 62.400 60.515 1.885 RESID 72 (I): CB 38.040 38.040 39.276 -1.236 RESID 72 (I): H 9.320 9.320 8.601 0.719 RESID 73 (H): N 127.690 127.690 127.081 0.609 RESID 73 (H): HA 5.120 5.120 4.673 0.447 RESID 73 (H): C 176.240 176.240 175.010 1.230 RESID 73 (H): CA 56.970 56.970 57.488 -0.518 RESID 73 (H): CB 31.940 31.940 31.526 0.414 RESID 73 (H): H 9.080 9.080 8.499 0.581 RESID 74 (S): N 110.900 110.900 112.808 -1.908 RESID 74 (S): HA 4.760 4.760 4.594 0.166 RESID 74 (S): C 172.620 172.620 172.379 0.241 RESID 74 (S): CA 57.880 57.880 58.186 -0.306 RESID 74 (S): CB 66.790 66.790 64.695 2.095 RESID 74 (S): H 8.180 8.180 7.767 0.413 RESID 75 (I): N 123.780 123.780 115.856 7.924 RESID 75 (I): HA 4.680 4.680 4.973 -0.292 RESID 75 (I): C 174.010 174.010 174.255 -0.245 RESID 75 (I): CA 62.140 62.140 59.855 2.285 RESID 75 (I): CB 41.310 41.310 42.313 -1.004 RESID 75 (I): H 8.730 8.730 8.350 0.380 RESID 76 (D): N 127.280 127.280 126.477 0.803 RESID 76 (D): HA 5.080 5.080 5.064 0.016 RESID 76 (D): C 176.680 176.680 176.034 0.646 RESID 76 (D): CA 52.130 52.130 53.155 -1.025 RESID 76 (D): CB 41.550 41.550 41.389 0.161 RESID 76 (D): H 9.110 9.110 9.146 -0.036 RESID 77 (K): N 122.400 122.400 123.656 -1.256 RESID 77 (K): HA 3.980 3.980 3.831 0.149 RESID 77 (K): C 175.980 175.980 177.599 -1.619 RESID 77 (K): CA 57.420 57.420 59.816 -2.397 RESID 77 (K): CB 32.780 32.780 32.498 0.282 RESID 77 (K): H 8.890 8.890 8.648 0.242 RESID 78 (V): N 119.300 119.300 117.792 1.508 RESID 78 (V): HA 3.660 3.660 3.551 0.109 RESID 78 (V): C 176.290 176.290 176.320 -0.030 RESID 78 (V): CA 64.420 64.420 65.013 -0.593 RESID 78 (V): CB 32.100 32.100 31.649 0.451 RESID 78 (V): H 8.110 8.110 8.032 0.078 RESID 79 (N): N 114.400 114.400 115.085 -0.685 RESID 79 (N): HA 4.480 4.480 4.649 -0.169 RESID 79 (N): C 173.670 173.670 174.180 -0.510 RESID 79 (N): CA 52.540 52.540 52.864 -0.323 RESID 79 (N): CB 39.090 39.090 37.810 1.280 RESID 79 (N): H 7.700 7.700 8.007 -0.307 RESID 80 (H): N 115.530 115.530 114.324 1.206 RESID 80 (H): C 173.450 173.450 173.195 0.255 RESID 80 (H): CA 56.530 56.530 56.593 -0.063 RESID 80 (H): CB 27.200 27.200 26.401 0.798 RESID 80 (H): H 6.980 6.980 6.796 0.184 RESID 81 (T): N 109.600 109.600 113.602 -4.002 RESID 81 (T): HA 5.730 5.730 5.112 0.618 RESID 81 (T): C 172.980 172.980 172.819 0.161 RESID 81 (T): CA 60.190 60.190 62.057 -1.867 RESID 81 (T): CB 71.740 71.740 72.034 -0.294 RESID 81 (T): H 7.990 7.990 7.955 0.035 RESID 82 (Y): N 125.000 125.000 128.627 -3.627 RESID 82 (Y): HA 5.700 5.700 5.031 0.669 RESID 82 (Y): C 173.600 173.600 173.202 0.398 RESID 82 (Y): CA 55.330 55.330 56.936 -1.606 RESID 82 (Y): CB 42.810 42.810 42.303 0.507 RESID 82 (Y): H 9.300 9.300 9.353 -0.053 RESID 83 (S): N 121.820 121.820 123.136 -1.316 RESID 83 (S): HA 5.670 5.670 5.261 0.409 RESID 83 (S): C 173.490 173.490 172.710 0.780 RESID 83 (S): CA 56.420 56.420 57.359 -0.939 RESID 83 (S): CB 65.520 65.520 65.724 -0.204 RESID 83 (S): H 9.090 9.090 8.011 1.079 RESID 84 (Y): N 122.970 122.970 121.534 1.436 RESID 84 (Y): HA 5.230 5.230 5.338 -0.108 RESID 84 (Y): C 172.530 172.530 173.209 -0.679 RESID 84 (Y): CA 56.420 56.420 55.866 0.554 RESID 84 (Y): CB 40.950 40.950 41.623 -0.673 RESID 84 (Y): H 8.790 8.790 9.227 -0.437 RESID 85 (S): N 114.200 114.200 113.193 1.007 RESID 85 (S): HA 5.700 5.700 5.255 0.445 RESID 85 (S): C 173.180 173.180 172.847 0.333 RESID 85 (S): CA 57.510 57.510 57.742 -0.232 RESID 85 (S): CB 65.940 65.940 67.286 -1.346 RESID 85 (S): H 9.350 9.350 9.513 -0.163 RESID 86 (L): N 128.880 128.880 124.850 4.030 RESID 86 (L): HA 5.230 5.230 5.167 0.063 RESID 86 (L): C 176.230 176.230 177.320 -1.090 RESID 86 (L): CA 55.590 55.590 54.427 1.163 RESID 86 (L): CB 44.150 44.150 43.293 0.857 RESID 86 (L): H 9.900 9.900 9.176 0.724 RESID 87 (I): N 115.900 115.900 127.217 -11.317 RESID 87 (I): HA 4.930 4.930 4.037 0.893 RESID 87 (I): C 176.080 176.080 175.682 0.398 RESID 87 (I): CA 61.270 61.270 64.741 -3.471 RESID 87 (I): CB 39.830 39.830 38.744 1.086 RESID 87 (I): H 8.180 8.180 8.225 -0.045 RESID 88 (E): N 121.920 121.920 116.210 5.710 RESID 88 (E): HA 4.510 4.510 4.572 -0.062 RESID 88 (E): C 174.020 174.020 174.897 -0.877 RESID 88 (E): CA 57.040 57.040 55.166 1.874 RESID 88 (E): CB 34.970 34.970 33.476 1.494 RESID 88 (E): H 7.650 7.650 7.728 -0.078 RESID 89 (G): N 111.650 111.650 107.975 3.675 RESID 89 (G): C 173.800 173.800 174.364 -0.564 RESID 89 (G): CA 44.950 44.950 44.851 0.099 RESID 89 (G): H 8.830 8.830 8.198 0.632 RESID 90 (D): N 119.650 119.650 124.796 -5.146 RESID 90 (D): HA 4.360 4.360 4.194 0.166 RESID 90 (D): C 176.570 176.570 177.023 -0.453 RESID 90 (D): CA 57.040 57.040 56.732 0.308 RESID 90 (D): CB 41.280 41.280 40.307 0.973 RESID 90 (D): H 8.430 8.430 8.044 0.386 RESID 91 (A): N 118.530 118.530 119.183 -0.653 RESID 91 (A): HA 4.240 4.240 4.130 0.110 RESID 91 (A): C 177.740 177.740 178.184 -0.444 RESID 91 (A): CA 53.210 53.210 53.528 -0.318 RESID 91 (A): CB 19.310 19.310 18.653 0.657 RESID 91 (A): H 7.810 7.810 7.913 -0.103 RESID 92 (L): N 117.330 117.330 118.165 -0.835 RESID 92 (L): HA 4.460 4.460 4.282 0.178 RESID 92 (L): C 176.210 176.210 176.960 -0.750 RESID 92 (L): CA 54.020 54.020 55.634 -1.614 RESID 92 (L): CB 40.210 40.210 42.665 -2.455 RESID 92 (L): H 7.600 7.600 7.850 -0.250 RESID 93 (S): N 115.780 115.780 112.495 3.285 RESID 93 (S): HA 4.620 4.620 4.059 0.561 RESID 93 (S): C 173.970 173.970 173.633 0.337 RESID 93 (S): CA 57.730 57.730 59.504 -1.774 RESID 93 (S): CB 64.920 64.920 63.559 1.361 RESID 93 (S): H 7.910 7.910 7.744 0.166 RESID 94 (E): N 119.400 119.400 118.655 0.745 RESID 94 (E): HA 4.160 4.160 4.150 0.010 RESID 94 (E): C 176.570 176.570 176.877 -0.307 RESID 94 (E): CA 58.700 58.700 57.441 1.259 RESID 94 (E): CB 29.210 29.210 29.747 -0.537 RESID 94 (E): H 8.850 8.850 8.622 0.228 RESID 95 (N): N 113.460 113.460 118.353 -4.893 RESID 95 (N): HA 4.800 4.800 4.666 0.134 RESID 95 (N): C 174.070 174.070 175.361 -1.291 RESID 95 (N): CA 54.120 54.120 54.696 -0.576 RESID 95 (N): CB 39.350 39.350 39.239 0.111 RESID 95 (N): H 8.290 8.290 7.572 0.718 RESID 96 (I): N 120.610 120.610 120.445 0.165 RESID 96 (I): HA 4.190 4.190 4.031 0.159 RESID 96 (I): CA 60.930 60.930 62.068 -1.138 RESID 96 (I): CB 38.870 38.870 38.483 0.388 RESID 96 (I): H 7.770 7.770 7.570 0.200 RESID 97 (E): N 126.670 126.670 125.419 1.251 RESID 97 (E): HA 4.790 4.790 4.532 0.258 RESID 97 (E): CA 56.200 56.200 55.325 0.875 RESID 97 (E): CB 32.950 32.950 31.256 1.694 RESID 97 (E): H 8.460 8.460 8.900 -0.440 RESID 98 (K): HA 4.710 4.710 4.435 0.275 RESID 98 (K): C 173.650 173.650 176.488 -2.838 RESID 98 (K): CA 55.970 55.970 57.683 -1.713 RESID 98 (K): CB 34.800 34.800 33.348 1.452 RESID 99 (I): N 120.290 120.290 120.677 -0.387 RESID 99 (I): HA 4.790 4.790 4.518 0.272 RESID 99 (I): C 174.690 174.690 174.735 -0.045 RESID 99 (I): CA 60.300 60.300 59.854 0.446 RESID 99 (I): CB 41.550 41.550 41.117 0.433 RESID 99 (I): H 7.720 7.720 8.188 -0.468 RESID 100 (D): N 126.970 126.970 126.187 0.783 RESID 100 (D): HA 5.100 5.100 4.891 0.209 RESID 100 (D): C 174.490 174.490 174.723 -0.233 RESID 100 (D): CA 52.630 52.630 52.964 -0.334 RESID 100 (D): CB 42.850 42.850 41.708 1.142 RESID 100 (D): H 9.220 9.220 8.361 0.859 RESID 101 (Y): N 120.640 120.640 123.127 -2.487 RESID 101 (Y): HA 5.280 5.280 4.689 0.591 RESID 101 (Y): C 175.740 175.740 174.677 1.063 RESID 101 (Y): CA 56.980 56.980 56.833 0.147 RESID 101 (Y): CB 41.640 41.640 41.395 0.245 RESID 101 (Y): H 9.140 9.140 9.192 -0.052 RESID 102 (E): N 122.040 122.040 122.064 -0.024 RESID 102 (E): HA 5.130 5.130 4.850 0.280 RESID 102 (E): C 175.360 175.360 175.867 -0.507 RESID 102 (E): CA 55.870 55.870 55.089 0.781 RESID 102 (E): CB 33.070 33.070 34.068 -0.998 RESID 102 (E): H 8.670 8.670 9.507 -0.837 RESID 103 (T): N 125.840 125.840 119.506 6.334 RESID 103 (T): HA 5.580 5.580 4.916 0.664 RESID 103 (T): C 172.780 172.780 173.091 -0.311 RESID 103 (T): CA 62.150 62.150 62.081 0.069 RESID 103 (T): CB 71.750 71.750 71.864 -0.114 RESID 103 (T): H 9.550 9.550 9.236 0.314 RESID 104 (K): N 126.990 126.990 127.139 -0.149 RESID 104 (K): HA 5.240 5.240 4.852 0.388 RESID 104 (K): C 174.300 174.300 173.893 0.407 RESID 104 (K): CA 55.330 55.330 55.380 -0.050 RESID 104 (K): CB 35.940 35.940 36.249 -0.309 RESID 104 (K): H 9.430 9.430 8.528 0.902 RESID 105 (L): N 124.700 124.700 127.315 -2.615 RESID 105 (L): HA 5.210 5.210 4.685 0.525 RESID 105 (L): C 175.780 175.780 175.928 -0.148 RESID 105 (L): CA 54.620 54.620 53.631 0.989 RESID 105 (L): CB 41.950 41.950 41.140 0.810 RESID 105 (L): H 8.410 8.410 8.243 0.167 RESID 106 (V): N 123.290 123.290 123.845 -0.555 RESID 106 (V): HA 4.430 4.430 4.388 0.042 RESID 106 (V): C 175.560 175.560 174.617 0.943 RESID 106 (V): CA 60.470 60.470 61.001 -0.531 RESID 106 (V): CB 35.020 35.020 34.347 0.673 RESID 106 (V): H 9.180 9.180 9.142 0.038 RESID 107 (S): N 121.800 121.800 121.387 0.413 RESID 107 (S): HA 4.660 4.660 4.716 -0.056 RESID 107 (S): C 173.600 173.600 173.668 -0.068 RESID 107 (S): CA 59.860 59.860 56.735 3.125 RESID 107 (S): CB 63.250 63.250 64.473 -1.223 RESID 107 (S): H 8.910 8.910 8.420 0.490 RESID 108 (A): N 129.210 129.210 123.783 5.427 RESID 108 (A): HA 4.630 4.630 4.748 -0.118 RESID 108 (A): CA 49.620 49.620 48.863 0.757 RESID 108 (A): CB 18.800 18.800 18.362 0.438 RESID 108 (A): H 8.310 8.310 8.162 0.148 RESID 109 (P): HA 4.420 4.420 4.428 -0.008 RESID 109 (P): CA 63.700 63.700 63.788 -0.088 RESID 109 (P): CB 32.200 32.200 29.624 2.576 RESID 110 (H): HA 4.770 4.770 4.318 0.452 RESID 110 (H): C 175.760 175.760 174.706 1.054 RESID 110 (H): CA 55.390 55.390 56.276 -0.887 RESID 110 (H): CB 29.410 29.410 28.689 0.720 RESID 111 (G): N 108.720 108.720 105.850 2.870 RESID 111 (G): C 174.390 174.390 173.795 0.595 RESID 111 (G): CA 45.130 45.130 44.916 0.214 RESID 111 (G): H 7.730 7.730 7.765 -0.035 RESID 112 (G): N 107.670 107.670 109.309 -1.639 RESID 112 (G): C 174.150 174.150 173.247 0.903 RESID 112 (G): CA 44.420 44.420 44.668 -0.248 RESID 112 (G): H 7.600 7.600 7.694 -0.094 RESID 113 (T): N 119.830 119.830 118.059 1.771 RESID 113 (T): HA 5.060 5.060 4.912 0.148 RESID 113 (T): C 173.250 173.250 173.417 -0.167 RESID 113 (T): CA 62.990 62.990 62.130 0.860 RESID 113 (T): CB 72.270 72.270 71.198 1.072 RESID 113 (T): H 9.070 9.070 7.901 1.169 RESID 114 (I): N 127.600 127.600 126.284 1.316 RESID 114 (I): HA 4.510 4.510 4.386 0.124 RESID 114 (I): C 174.370 174.370 174.252 0.118 RESID 114 (I): CA 61.160 61.160 60.571 0.589 RESID 114 (I): CB 39.970 39.970 40.359 -0.389 RESID 114 (I): H 9.490 9.490 9.316 0.174 RESID 115 (I): N 129.200 129.200 127.571 1.629 RESID 115 (I): HA 4.500 4.500 4.767 -0.267 RESID 115 (I): C 175.000 175.000 174.997 0.003 RESID 115 (I): CA 61.400 61.400 60.071 1.329 RESID 115 (I): CB 38.000 38.000 39.364 -1.364 RESID 115 (I): H 9.220 9.220 9.112 0.108 RESID 116 (K): N 127.550 127.550 128.812 -1.262 RESID 116 (K): HA 5.170 5.170 5.326 -0.156 RESID 116 (K): C 176.300 176.300 175.725 0.575 RESID 116 (K): CA 55.370 55.370 54.739 0.631 RESID 116 (K): CB 34.580 34.580 34.817 -0.237 RESID 116 (K): H 9.130 9.130 8.295 0.835 RESID 117 (T): N 120.940 120.940 121.956 -1.016 RESID 117 (T): HA 5.730 5.730 5.137 0.593 RESID 117 (T): C 174.620 174.620 173.684 0.936 RESID 117 (T): CA 60.990 60.990 61.447 -0.457 RESID 117 (T): CB 71.750 71.750 71.289 0.461 RESID 117 (T): H 9.020 9.020 8.669 0.351 RESID 118 (T): N 125.750 125.750 124.543 1.207 RESID 118 (T): HA 5.170 5.170 5.644 -0.474 RESID 118 (T): C 173.760 173.760 173.086 0.674 RESID 118 (T): CA 61.800 61.800 61.021 0.779 RESID 118 (T): CB 70.720 70.720 71.240 -0.520 RESID 118 (T): H 9.500 9.500 8.735 0.765 RESID 119 (S): N 122.250 122.250 119.656 2.594 RESID 119 (S): HA 5.270 5.270 5.372 -0.102 RESID 119 (S): C 172.960 172.960 172.350 0.610 RESID 119 (S): CA 55.860 55.860 56.604 -0.744 RESID 119 (S): CB 66.720 66.720 66.246 0.474 RESID 119 (S): H 9.410 9.410 8.704 0.706 RESID 120 (K): N 124.120 124.120 121.248 2.872 RESID 120 (K): HA 5.240 5.240 4.600 0.640 RESID 120 (K): C 174.780 174.780 174.707 0.073 RESID 120 (K): CA 54.830 54.830 54.571 0.259 RESID 120 (K): CB 36.160 36.160 36.364 -0.204 RESID 120 (K): H 9.150 9.150 8.518 0.632 RESID 121 (Y): N 126.500 126.500 121.560 4.940 RESID 121 (Y): CA 58.000 58.000 57.288 0.712 RESID 121 (Y): CB 40.200 40.200 39.758 0.442 RESID 121 (Y): H 9.800 9.800 8.610 1.190 RESID 122 (H): C 174.670 174.670 174.854 -0.184 RESID 123 (T): N 125.750 125.750 113.404 12.346 RESID 123 (T): HA 5.400 5.400 4.817 0.583 RESID 123 (T): C 174.460 174.460 174.402 0.058 RESID 123 (T): CA 60.230 60.230 60.098 0.132 RESID 123 (T): CB 71.260 71.260 71.895 -0.635 RESID 123 (T): H 8.920 8.920 8.419 0.501 RESID 124 (K): N 121.170 121.170 122.976 -1.806 RESID 124 (K): HA 4.760 4.760 4.345 0.415 RESID 124 (K): C 176.450 176.450 177.296 -0.846 RESID 124 (K): CA 55.510 55.510 58.934 -3.425 RESID 124 (K): CB 33.900 33.900 32.777 1.123 RESID 124 (K): H 8.590 8.590 8.317 0.273 RESID 125 (G): N 110.070 110.070 105.765 4.305 RESID 125 (G): C 173.620 173.620 173.920 -0.300 RESID 125 (G): CA 45.270 45.270 45.612 -0.342 RESID 125 (G): H 8.390 8.390 8.391 -0.001 RESID 126 (D): N 120.070 120.070 121.792 -1.722 RESID 126 (D): HA 4.670 4.670 4.874 -0.204 RESID 126 (D): C 175.580 175.580 177.208 -1.628 RESID 126 (D): CA 54.290 54.290 54.036 0.254 RESID 126 (D): CB 40.360 40.360 40.156 0.204 RESID 126 (D): H 8.440 8.440 8.588 -0.148 RESID 127 (V): N 119.620 119.620 116.592 3.028 RESID 127 (V): HA 4.240 4.240 3.815 0.425 RESID 127 (V): C 174.610 174.610 175.933 -1.323 RESID 127 (V): CA 61.230 61.230 63.343 -2.113 RESID 127 (V): CB 34.250 34.250 32.119 2.131 RESID 127 (V): H 7.620 7.620 7.751 -0.131 RESID 128 (E): N 125.030 125.030 117.267 7.763 RESID 128 (E): HA 4.130 4.130 4.121 0.009 RESID 128 (E): C 175.680 175.680 174.848 0.832 RESID 128 (E): CA 55.540 55.540 56.865 -1.325 RESID 128 (E): CB 30.790 30.790 30.029 0.761 RESID 128 (E): H 8.330 8.330 8.158 0.172 RESID 129 (I): N 124.070 124.070 123.686 0.384 RESID 129 (I): HA 3.960 3.960 4.384 -0.424 RESID 129 (I): C 175.960 175.960 173.950 2.010 RESID 129 (I): CA 59.350 59.350 59.669 -0.319 RESID 129 (I): CB 36.680 36.680 40.489 -3.809 RESID 129 (I): H 7.380 7.380 8.078 -0.698 RESID 130 (K): N 127.800 127.800 123.297 4.503 RESID 130 (K): HA 4.280 4.280 4.647 -0.367 RESID 130 (K): C 177.660 177.660 177.181 0.479 RESID 130 (K): CA 55.850 55.850 55.492 0.358 RESID 130 (K): CB 32.810 32.810 33.172 -0.362 RESID 130 (K): H 8.790 8.790 8.651 0.139 RESID 131 (E): N 125.060 125.060 126.633 -1.573 RESID 131 (E): HA 3.810 3.810 3.857 -0.047 RESID 131 (E): C 178.630 178.630 177.935 0.695 RESID 131 (E): CA 59.510 59.510 59.628 -0.118 RESID 131 (E): CB 29.300 29.300 29.025 0.275 RESID 131 (E): H 8.880 8.880 9.189 -0.309 RESID 132 (E): N 117.220 117.220 118.715 -1.495 RESID 132 (E): HA 3.980 3.980 3.958 0.022 RESID 132 (E): C 178.630 178.630 179.129 -0.499 RESID 132 (E): CA 59.610 59.610 59.041 0.569 RESID 132 (E): CB 28.980 28.980 29.008 -0.028 RESID 132 (E): H 9.200 9.200 8.871 0.329 RESID 133 (H): N 119.810 119.810 118.319 1.491 RESID 133 (H): HA 4.470 4.470 4.413 0.057 RESID 133 (H): C 178.430 178.430 177.843 0.587 RESID 133 (H): CA 59.130 59.130 58.515 0.615 RESID 133 (H): CB 31.320 31.320 29.590 1.730 RESID 133 (H): H 7.500 7.500 7.528 -0.028 RESID 134 (V): N 120.370 120.370 120.286 0.084 RESID 134 (V): HA 3.650 3.650 3.500 0.150 RESID 134 (V): C 179.170 179.170 177.257 1.913 RESID 134 (V): CA 65.180 65.180 66.081 -0.901 RESID 134 (V): CB 31.710 31.710 30.844 0.866 RESID 134 (V): H 7.290 7.290 7.902 -0.612 RESID 135 (K): N 121.310 121.310 120.113 1.197 RESID 135 (K): HA 3.960 3.960 3.842 0.118 RESID 135 (K): C 178.310 178.310 178.431 -0.121 RESID 135 (K): CA 59.330 59.330 59.786 -0.456 RESID 135 (K): CB 32.180 32.180 32.310 -0.130 RESID 135 (K): H 8.310 8.310 8.243 0.067 RESID 136 (A): N 121.150 121.150 121.130 0.020 RESID 136 (A): HA 4.230 4.230 4.153 0.077 RESID 136 (A): C 180.930 180.930 179.702 1.228 RESID 136 (A): CA 55.020 55.020 55.022 -0.001 RESID 136 (A): CB 17.750 17.750 18.295 -0.545 RESID 136 (A): H 7.950 7.950 7.649 0.301 RESID 137 (G): N 105.640 105.640 107.050 -1.410 RESID 137 (G): C 177.000 177.000 176.424 0.576 RESID 137 (G): CA 47.160 47.160 47.137 0.023 RESID 137 (G): H 7.930 7.930 7.927 0.003 RESID 138 (K): N 124.210 124.210 121.904 2.306 RESID 138 (K): HA 4.230 4.230 4.125 0.105 RESID 138 (K): C 178.860 178.860 178.779 0.081 RESID 138 (K): CA 59.790 59.790 60.074 -0.284 RESID 138 (K): CB 32.670 32.670 32.474 0.196 RESID 138 (K): H 7.960 7.960 7.936 0.024 RESID 139 (E): N 119.720 119.720 119.877 -0.157 RESID 139 (E): HA 4.140 4.140 4.098 0.042 RESID 139 (E): C 179.710 179.710 178.446 1.264 RESID 139 (E): CA 59.180 59.180 59.463 -0.283 RESID 139 (E): CB 29.300 29.300 29.656 -0.356 RESID 139 (E): H 8.370 8.370 8.433 -0.063 RESID 140 (K): N 120.270 120.270 120.013 0.257 RESID 140 (K): HA 4.110 4.110 3.969 0.141 RESID 140 (K): C 179.210 179.210 178.876 0.334 RESID 140 (K): CA 59.610 59.610 59.879 -0.269 RESID 140 (K): CB 32.380 32.380 32.418 -0.038 RESID 140 (K): H 8.140 8.140 8.513 -0.373 RESID 141 (A): N 121.910 121.910 120.836 1.074 RESID 141 (A): HA 4.040 4.040 4.163 -0.123 RESID 141 (A): C 179.530 179.530 179.693 -0.163 RESID 141 (A): CA 55.020 55.020 55.038 -0.018 RESID 141 (A): CB 18.380 18.380 18.334 0.046 RESID 141 (A): H 7.730 7.730 7.774 -0.044 RESID 142 (A): N 120.440 120.440 121.496 -1.056 RESID 142 (A): HA 3.880 3.880 4.146 -0.266 RESID 142 (A): C 180.080 180.080 179.110 0.970 RESID 142 (A): CA 54.900 54.900 55.149 -0.249 RESID 142 (A): CB 18.230 18.230 18.344 -0.114 RESID 142 (A): H 8.280 8.280 8.037 0.243 RESID 143 (H): N 118.280 118.280 118.722 -0.442 RESID 143 (H): HA 4.350 4.350 4.237 0.113 RESID 143 (H): C 177.350 177.350 177.532 -0.182 RESID 143 (H): CA 59.430 59.430 59.528 -0.098 RESID 143 (H): CB 30.750 30.750 29.859 0.891 RESID 143 (H): H 8.030 8.030 8.407 -0.377 RESID 144 (L): N 118.820 118.820 119.514 -0.694 RESID 144 (L): HA 3.910 3.910 3.680 0.230 RESID 144 (L): C 179.040 179.040 178.816 0.224 RESID 144 (L): CA 58.080 58.080 57.952 0.129 RESID 144 (L): CB 40.960 40.960 41.369 -0.409 RESID 144 (L): H 7.700 7.700 7.693 0.007 RESID 145 (F): N 116.920 116.920 115.999 0.921 RESID 145 (F): HA 4.000 4.000 4.046 -0.046 RESID 145 (F): C 177.900 177.900 177.600 0.300 RESID 145 (F): CA 62.150 62.150 62.083 0.067 RESID 145 (F): CB 37.750 37.750 37.926 -0.176 RESID 145 (F): H 8.100 8.100 7.825 0.275 RESID 146 (K): N 119.710 119.710 119.750 -0.040 RESID 146 (K): HA 4.130 4.130 3.925 0.205 RESID 146 (K): C 177.750 177.750 178.177 -0.427 RESID 146 (K): CA 58.900 58.900 59.098 -0.198 RESID 146 (K): CB 32.280 32.280 32.190 0.090 RESID 146 (K): H 8.040 8.040 7.665 0.375 RESID 147 (L): N 118.970 118.970 119.931 -0.961 RESID 147 (L): HA 4.000 4.000 3.673 0.327 RESID 147 (L): C 180.460 180.460 178.836 1.624 RESID 147 (L): CA 57.470 57.470 57.027 0.443 RESID 147 (L): CB 42.400 42.400 40.906 1.494 RESID 147 (L): H 7.960 7.960 7.502 0.458 RESID 148 (I): N 121.410 121.410 119.955 1.455 RESID 148 (I): HA 3.540 3.540 3.712 -0.172 RESID 148 (I): C 177.030 177.030 178.102 -1.072 RESID 148 (I): CA 65.400 65.400 66.331 -0.931 RESID 148 (I): CB 37.690 37.690 37.617 0.073 RESID 148 (I): H 8.200 8.200 8.041 0.159 RESID 149 (E): N 120.450 120.450 119.880 0.570 RESID 149 (E): HA 3.680 3.680 4.109 -0.429 RESID 149 (E): C 178.540 178.540 179.216 -0.676 RESID 149 (E): CA 60.320 60.320 59.485 0.835 RESID 149 (E): CB 28.830 28.830 29.609 -0.779 RESID 149 (E): H 8.680 8.680 7.904 0.776 RESID 150 (G): N 104.450 104.450 107.895 -3.445 RESID 150 (G): C 175.670 175.670 176.394 -0.724 RESID 150 (G): CA 47.250 47.250 47.049 0.201 RESID 150 (G): H 8.180 8.180 7.797 0.383 RESID 151 (Y): N 122.120 122.120 122.270 -0.150 RESID 151 (Y): HA 4.380 4.380 4.256 0.124 RESID 151 (Y): C 179.360 179.360 178.263 1.097 RESID 151 (Y): CA 62.320 62.320 60.343 1.977 RESID 151 (Y): CB 36.390 36.390 37.903 -1.512 RESID 151 (Y): H 7.910 7.910 7.972 -0.062 RESID 152 (L): N 120.020 120.020 118.879 1.141 RESID 152 (L): HA 4.030 4.030 3.989 0.041 RESID 152 (L): C 180.320 180.320 178.597 1.723 RESID 152 (L): CA 57.760 57.760 57.693 0.067 RESID 152 (L): CB 41.000 41.000 41.742 -0.742 RESID 152 (L): H 8.630 8.630 7.840 0.790 RESID 153 (K): N 119.730 119.730 117.914 1.816 RESID 153 (K): HA 3.970 3.970 3.965 0.005 RESID 153 (K): C 178.150 178.150 178.508 -0.358 RESID 153 (K): CA 59.400 59.400 58.979 0.421 RESID 153 (K): CB 32.350 32.350 32.405 -0.055 RESID 153 (K): H 8.260 8.260 7.562 0.698 RESID 154 (D): N 117.020 117.020 118.014 -0.994 RESID 154 (D): HA 4.000 4.000 4.453 -0.453 RESID 154 (D): C 175.660 175.660 176.357 -0.697 RESID 154 (D): CA 55.030 55.030 55.836 -0.806 RESID 154 (D): H 7.560 7.560 7.644 -0.084 RESID 155 (H): N 117.160 117.160 117.872 -0.712 RESID 155 (H): HA 4.900 4.900 4.893 0.007 RESID 155 (H): CA 54.150 54.150 52.768 1.382 RESID 155 (H): CB 27.990 27.990 31.626 -3.636 RESID 155 (H): H 7.430 7.430 7.709 -0.279 N HA C CA CB H RESID 4 (Y): -5.254 0.047 -0.355 0.681 0.796 0.137 RESID 5 (T): 1.126 0.590 -0.319 -0.068 0.675 -0.108 RESID 6 (Y): -0.677 0.506 -0.006 0.186 0.246 0.702 RESID 7 (E): -1.584 0.400 0.337 0.098 0.714 0.092 RESID 8 (N): -3.702 0.052 ----- 0.903 1.649 -0.437 RESID 9 (E): -0.655 0.740 -0.392 -0.681 0.898 -0.259 RESID 10 (F): -4.058 0.263 0.562 -1.958 -1.237 0.456 RESID 11 (T): -3.588 -0.060 -0.090 1.278 0.403 0.868 RESID 12 (S): 0.049 ----- 0.889 -0.784 0.016 0.175 RESID 13 (D): 5.445 0.037 -1.431 1.581 -0.617 0.625 RESID 14 (I): 6.855 0.417 ----- -3.935 -0.097 0.268 RESID 15 (P): ----- -0.079 -0.561 0.774 0.692 ----- RESID 16 (A): 0.532 0.021 ----- 0.015 0.187 0.049 RESID 17 (P): ----- -0.438 0.381 0.715 -0.256 ----- RESID 18 (K): -2.218 -0.023 ----- -0.281 0.453 -1.321 RESID 19 (L): -1.367 -0.403 0.209 0.575 0.095 -0.317 RESID 20 (F): -1.954 -0.303 0.586 0.919 0.202 0.446 RESID 21 (K): -0.419 -0.221 -2.288 0.197 0.639 -0.597 RESID 22 (A): -1.505 0.440 -2.600 1.609 1.492 -0.176 RESID 23 (F): -6.847 0.010 -0.942 -1.755 0.408 0.618 RESID 24 (V): -3.946 -0.153 0.061 0.059 -1.429 -0.169 RESID 25 (L): -5.484 -0.156 ----- -0.069 -0.820 -0.798 RESID 26 (D): 0.415 0.611 1.013 -1.304 2.744 0.308 RESID 27 (A): -0.211 -0.003 0.040 1.165 0.908 -0.845 RESID 28 (D): -2.958 -0.262 -0.964 -1.655 -0.590 -0.002 RESID 29 (N): -2.456 0.106 -0.551 -0.944 1.256 -0.593 RESID 30 (L): -1.671 -0.006 ----- 0.298 0.894 -0.120 RESID 31 (I): -3.662 0.080 ----- -0.635 -1.302 -0.075 RESID 32 (P): ----- 0.377 -0.076 0.799 0.242 ----- RESID 33 (K): -5.577 0.132 -0.799 -0.308 0.514 -0.462 RESID 34 (I): -4.498 0.507 0.155 -2.023 0.954 -0.474 RESID 35 (A): 4.664 0.231 ----- -0.276 0.207 1.720 RESID 36 (P): ----- 0.446 0.397 -0.167 -0.657 ----- RESID 37 (Q): -0.466 0.103 0.620 0.007 0.104 0.105 RESID 38 (A): 3.306 0.010 0.903 -0.190 0.098 0.593 RESID 39 (V): 7.915 0.099 -1.915 2.618 -1.360 0.622 RESID 40 (K): 2.680 0.340 0.595 -1.389 0.718 0.267 RESID 41 (C): -3.474 0.226 -1.485 -2.175 0.155 -0.068 RESID 42 (A): -3.870 0.816 -0.787 -0.806 2.517 0.167 RESID 43 (E): -2.732 -0.067 ----- -0.346 0.585 0.591 RESID 44 (I): ----- -0.449 0.021 1.365 -0.698 ----- RESID 45 (L): -0.443 0.284 0.668 -0.756 -0.493 0.085 RESID 46 (E): 3.126 0.153 -0.662 0.195 0.720 0.193 RESID 47 (G): 0.008 ----- -0.255 -1.107 ----- -0.163 RESID 48 (D): -5.488 0.401 1.399 -1.896 2.367 -0.485 RESID 49 (G): 8.899 ----- 0.555 0.114 ----- 0.313 RESID 50 (G): -1.154 ----- ----- 0.850 ----- -0.067 RESID 51 (P): ----- -0.160 -0.239 1.612 0.293 ----- RESID 52 (G): -0.765 ----- -0.174 -0.885 ----- 0.207 RESID 53 (T): 2.708 0.134 -0.759 1.212 0.272 0.483 RESID 54 (I): -1.099 0.652 0.579 -0.626 -0.542 -0.035 RESID 55 (K): 0.512 0.037 -1.434 -0.520 0.741 0.173 RESID 56 (K): 0.173 0.634 0.827 -0.972 0.170 0.317 RESID 57 (I): 4.537 0.243 -0.104 0.286 -1.748 0.095 RESID 58 (T): 0.315 0.322 1.122 -0.106 -0.144 0.226 RESID 59 (F): -0.862 0.195 -1.792 -0.822 0.914 0.156 RESID 60 (G): -8.009 ----- 0.919 0.527 ----- -0.420 RESID 61 (E): -0.924 -0.284 ----- 1.092 0.273 -0.177 RESID 62 (G): -3.277 ----- ----- 1.048 ----- 0.183 RESID 66 (G): ----- ----- 4.126 -0.258 ----- ----- RESID 67 (Y): -0.292 0.058 2.072 0.019 0.520 0.514 RESID 68 (V): -9.186 0.112 0.410 -0.798 0.094 0.238 RESID 69 (K): -3.003 0.913 0.592 0.977 0.388 -0.578 RESID 70 (H): 3.545 0.888 0.951 -2.996 1.951 0.707 RESID 71 (K): 0.423 -0.030 0.823 -0.264 -0.912 0.019 RESID 72 (I): 1.051 -0.587 -0.124 1.885 -1.236 0.719 RESID 73 (H): 0.609 0.447 1.230 -0.518 0.414 0.581 RESID 74 (S): -1.908 0.166 0.241 -0.306 2.095 0.413 RESID 75 (I): 7.924 -0.292 -0.245 2.285 -1.004 0.380 RESID 76 (D): 0.803 0.016 0.646 -1.025 0.161 -0.036 RESID 77 (K): -1.256 0.149 -1.619 -2.397 0.282 0.242 RESID 78 (V): 1.508 0.109 -0.030 -0.593 0.451 0.078 RESID 79 (N): -0.685 -0.169 -0.510 -0.323 1.280 -0.307 RESID 80 (H): 1.206 ----- 0.255 -0.063 0.798 0.184 RESID 81 (T): -4.002 0.618 0.161 -1.867 -0.294 0.035 RESID 82 (Y): -3.627 0.669 0.398 -1.606 0.507 -0.053 RESID 83 (S): -1.316 0.409 0.780 -0.939 -0.204 1.079 RESID 84 (Y): 1.436 -0.108 -0.679 0.554 -0.673 -0.437 RESID 85 (S): 1.007 0.445 0.333 -0.232 -1.346 -0.163 RESID 86 (L): 4.030 0.063 -1.090 1.163 0.857 0.724 RESID 87 (I): -11.317 0.893 0.398 -3.471 1.086 -0.045 RESID 88 (E): 5.710 -0.062 -0.877 1.874 1.494 -0.078 RESID 89 (G): 3.675 ----- -0.564 0.099 ----- 0.632 RESID 90 (D): -5.146 0.166 -0.453 0.308 0.973 0.386 RESID 91 (A): -0.653 0.110 -0.444 -0.318 0.657 -0.103 RESID 92 (L): -0.835 0.178 -0.750 -1.614 -2.455 -0.250 RESID 93 (S): 3.285 0.561 0.337 -1.774 1.361 0.166 RESID 94 (E): 0.745 0.010 -0.307 1.259 -0.537 0.228 RESID 95 (N): -4.893 0.134 -1.291 -0.576 0.111 0.718 RESID 96 (I): 0.165 0.159 ----- -1.138 0.388 0.200 RESID 97 (E): 1.251 0.258 ----- 0.875 1.694 -0.440 RESID 98 (K): ----- 0.275 -2.838 -1.713 1.452 ----- RESID 99 (I): -0.387 0.272 -0.045 0.446 0.433 -0.468 RESID 100 (D): 0.783 0.209 -0.233 -0.334 1.142 0.859 RESID 101 (Y): -2.487 0.591 1.063 0.147 0.245 -0.052 RESID 102 (E): -0.024 0.280 -0.507 0.781 -0.998 -0.837 RESID 103 (T): 6.334 0.664 -0.311 0.069 -0.114 0.314 RESID 104 (K): -0.149 0.388 0.407 -0.050 -0.309 0.902 RESID 105 (L): -2.615 0.525 -0.148 0.989 0.810 0.167 RESID 106 (V): -0.555 0.042 0.943 -0.531 0.673 0.038 RESID 107 (S): 0.413 -0.056 -0.068 3.125 -1.223 0.490 RESID 108 (A): 5.427 -0.118 ----- 0.757 0.438 0.148 RESID 109 (P): ----- -0.008 ----- -0.088 2.576 ----- RESID 110 (H): ----- 0.452 1.054 -0.887 0.720 ----- RESID 111 (G): 2.870 ----- 0.595 0.214 ----- -0.035 RESID 112 (G): -1.639 ----- 0.903 -0.248 ----- -0.094 RESID 113 (T): 1.771 0.148 -0.167 0.860 1.072 1.169 RESID 114 (I): 1.316 0.124 0.118 0.589 -0.389 0.174 RESID 115 (I): 1.629 -0.267 0.003 1.329 -1.364 0.108 RESID 116 (K): -1.262 -0.156 0.575 0.631 -0.237 0.835 RESID 117 (T): -1.016 0.593 0.936 -0.457 0.461 0.351 RESID 118 (T): 1.207 -0.474 0.674 0.779 -0.520 0.765 RESID 119 (S): 2.594 -0.102 0.610 -0.744 0.474 0.706 RESID 120 (K): 2.872 0.640 0.073 0.259 -0.204 0.632 RESID 121 (Y): 4.940 ----- ----- 0.712 0.442 1.190 RESID 122 (H): ----- ----- -0.184 ----- ----- ----- RESID 123 (T): 12.346 0.583 0.058 0.132 -0.635 0.501 RESID 124 (K): -1.806 0.415 -0.846 -3.425 1.123 0.273 RESID 125 (G): 4.305 ----- -0.300 -0.342 ----- -0.001 RESID 126 (D): -1.722 -0.204 -1.628 0.254 0.204 -0.148 RESID 127 (V): 3.028 0.425 -1.323 -2.113 2.131 -0.131 RESID 128 (E): 7.763 0.009 0.832 -1.325 0.761 0.172 RESID 129 (I): 0.384 -0.424 2.010 -0.319 -3.809 -0.698 RESID 130 (K): 4.503 -0.367 0.479 0.358 -0.362 0.139 RESID 131 (E): -1.573 -0.047 0.695 -0.118 0.275 -0.309 RESID 132 (E): -1.495 0.022 -0.499 0.569 -0.028 0.329 RESID 133 (H): 1.491 0.057 0.587 0.615 1.730 -0.028 RESID 134 (V): 0.084 0.150 1.913 -0.901 0.866 -0.612 RESID 135 (K): 1.197 0.118 -0.121 -0.456 -0.130 0.067 RESID 136 (A): 0.020 0.077 1.228 -0.001 -0.545 0.301 RESID 137 (G): -1.410 ----- 0.576 0.023 ----- 0.003 RESID 138 (K): 2.306 0.105 0.081 -0.284 0.196 0.024 RESID 139 (E): -0.157 0.042 1.264 -0.283 -0.356 -0.063 RESID 140 (K): 0.257 0.141 0.334 -0.269 -0.038 -0.373 RESID 141 (A): 1.074 -0.123 -0.163 -0.018 0.046 -0.044 RESID 142 (A): -1.056 -0.266 0.970 -0.249 -0.114 0.243 RESID 143 (H): -0.442 0.113 -0.182 -0.098 0.891 -0.377 RESID 144 (L): -0.694 0.230 0.224 0.129 -0.409 0.007 RESID 145 (F): 0.921 -0.046 0.300 0.067 -0.176 0.275 RESID 146 (K): -0.040 0.205 -0.427 -0.198 0.090 0.375 RESID 147 (L): -0.961 0.327 1.624 0.443 1.494 0.458 RESID 148 (I): 1.455 -0.172 -1.072 -0.931 0.073 0.159 RESID 149 (E): 0.570 -0.429 -0.676 0.835 -0.779 0.776 RESID 150 (G): -3.445 ----- -0.724 0.201 ----- 0.383 RESID 151 (Y): -0.150 0.124 1.097 1.977 -1.512 -0.062 RESID 152 (L): 1.141 0.041 1.723 0.067 -0.742 0.790 RESID 153 (K): 1.816 0.005 -0.358 0.421 -0.055 0.698 RESID 154 (D): -0.994 -0.453 -0.697 -0.806 ----- -0.084 RESID 155 (H): -0.712 0.007 ----- 1.382 -3.636 -0.279 DATA CS_STAT_INFO N RMS: 3.432 ppm Count: 139 Average Difference: 0.046 +/- 3.444 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 159 Average Difference: -0.160 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 131 Average Difference: -0.054 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 149 Average Difference: 0.114 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 135 Average Difference: -0.197 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 139 Average Difference: -0.134 +/- 0.454 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (V): N 119.910 119.910 121.056 -1.146 RESID 3 (V): HA 4.920 4.920 4.136 0.784 RESID 3 (V): CA 61.020 61.020 61.842 -0.822 RESID 3 (V): CB 34.130 34.130 33.081 1.049 RESID 3 (V): H 7.630 7.630 7.700 -0.070 RESID 4 (Y): N 119.930 119.930 125.017 -5.087 RESID 4 (Y): HA 4.670 4.670 4.484 0.186 RESID 4 (Y): C 174.670 174.670 174.565 0.105 RESID 4 (Y): CA 57.470 57.470 57.251 0.219 RESID 4 (Y): CB 41.270 41.270 40.564 0.706 RESID 4 (Y): H 8.660 8.660 8.323 0.337 RESID 5 (T): N 119.930 119.930 120.720 -0.790 RESID 5 (T): HA 5.290 5.290 4.369 0.921 RESID 5 (T): C 173.180 173.180 173.019 0.161 RESID 5 (T): CA 61.780 61.780 61.785 -0.005 RESID 5 (T): CB 70.360 70.360 69.338 1.022 RESID 5 (T): H 8.230 8.230 7.204 1.026 RESID 6 (Y): N 125.060 125.060 125.018 0.042 RESID 6 (Y): HA 5.290 5.290 4.849 0.441 RESID 6 (Y): C 174.380 174.380 174.313 0.067 RESID 6 (Y): CA 57.110 57.110 56.934 0.175 RESID 6 (Y): CB 41.850 41.850 41.798 0.052 RESID 6 (Y): H 9.210 9.210 8.511 0.699 RESID 7 (E): N 122.360 122.360 123.791 -1.431 RESID 7 (E): HA 5.360 5.360 4.889 0.471 RESID 7 (E): C 175.390 175.390 174.990 0.400 RESID 7 (E): CA 54.980 54.980 54.816 0.164 RESID 7 (E): CB 33.050 33.050 32.718 0.332 RESID 7 (E): H 8.830 8.830 8.816 0.014 RESID 8 (N): N 119.960 119.960 124.639 -4.679 RESID 8 (N): HA 5.100 5.100 5.045 0.055 RESID 8 (N): CA 52.620 52.620 52.444 0.175 RESID 8 (N): CB 43.210 43.210 41.291 1.919 RESID 8 (N): H 8.800 8.800 9.267 -0.467 RESID 9 (E): N 121.420 121.420 125.123 -3.703 RESID 9 (E): HA 5.600 5.600 4.730 0.870 RESID 9 (E): C 174.590 174.590 174.990 -0.400 RESID 9 (E): CA 54.770 54.770 55.362 -0.592 RESID 9 (E): CB 33.750 33.750 31.944 1.806 RESID 9 (E): H 8.330 8.330 8.738 -0.408 RESID 10 (F): N 121.240 121.240 125.142 -3.902 RESID 10 (F): HA 5.020 5.020 4.819 0.201 RESID 10 (F): C 173.880 173.880 173.151 0.729 RESID 10 (F): CA 55.550 55.550 57.318 -1.768 RESID 10 (F): CB 41.470 41.470 43.035 -1.565 RESID 10 (F): H 8.760 8.760 8.795 -0.035 RESID 11 (T): N 113.110 113.110 117.324 -4.214 RESID 11 (T): HA 5.170 5.170 4.943 0.227 RESID 11 (T): C 173.530 173.530 173.242 0.288 RESID 11 (T): CA 60.940 60.940 59.581 1.359 RESID 11 (T): CB 71.260 71.260 70.382 0.879 RESID 11 (T): H 8.470 8.470 7.395 1.075 RESID 12 (S): N 115.490 115.490 116.770 -1.280 RESID 12 (S): C 173.530 173.530 172.713 0.817 RESID 12 (S): CA 56.460 56.460 57.346 -0.886 RESID 12 (S): CB 66.320 66.320 66.464 -0.144 RESID 12 (S): H 8.870 8.870 9.050 -0.180 RESID 13 (D): N 126.650 126.650 120.961 5.689 RESID 13 (D): HA 4.740 4.740 4.840 -0.100 RESID 13 (D): C 174.520 174.520 176.358 -1.838 RESID 13 (D): CA 55.030 55.030 53.713 1.317 RESID 13 (D): CB 41.000 41.000 41.403 -0.403 RESID 13 (D): H 9.060 9.060 8.396 0.664 RESID 14 (I): N 123.580 123.580 117.196 6.384 RESID 14 (I): HA 4.350 4.350 3.954 0.396 RESID 14 (I): CA 57.390 57.390 61.167 -3.777 RESID 14 (I): CB 37.340 37.340 37.674 -0.334 RESID 14 (I): H 8.470 8.470 8.203 0.267 RESID 15 (P): HA 4.440 4.440 4.544 -0.104 RESID 15 (P): C 177.130 177.130 177.640 -0.510 RESID 15 (P): CA 63.070 63.070 62.266 0.804 RESID 15 (P): CB 33.450 33.450 32.764 0.686 RESID 16 (A): N 126.780 126.780 125.984 0.796 RESID 16 (A): HA 4.000 4.000 3.986 0.014 RESID 16 (A): CA 57.100 57.100 57.034 0.066 RESID 16 (A): CB 16.300 16.300 16.102 0.198 RESID 16 (A): H 8.570 8.570 8.417 0.153 RESID 17 (P): HA 3.900 3.900 4.407 -0.507 RESID 17 (P): C 179.610 179.610 179.203 0.407 RESID 17 (P): CA 66.010 66.010 65.379 0.631 RESID 17 (P): CB 30.900 30.900 31.256 -0.356 RESID 18 (K): N 116.630 116.630 118.881 -2.251 RESID 18 (K): HA 4.140 4.140 4.181 -0.041 RESID 18 (K): CA 59.270 59.270 59.548 -0.278 RESID 18 (K): CB 32.320 32.320 31.846 0.474 RESID 18 (K): H 6.710 6.710 8.062 -1.352 RESID 19 (L): N 118.930 118.930 120.333 -1.403 RESID 19 (L): HA 3.840 3.840 4.274 -0.434 RESID 19 (L): C 178.380 178.380 178.183 0.197 RESID 19 (L): CA 57.430 57.430 56.836 0.594 RESID 19 (L): CB 42.090 42.090 41.886 0.203 RESID 19 (L): H 7.950 7.950 8.307 -0.357 RESID 20 (F): N 118.660 118.660 121.003 -2.343 RESID 20 (F): HA 3.850 3.850 4.187 -0.337 RESID 20 (F): C 177.680 177.680 177.088 0.592 RESID 20 (F): CA 62.880 62.880 62.075 0.805 RESID 20 (F): CB 39.420 39.420 39.404 0.016 RESID 20 (F): H 9.040 9.040 8.409 0.631 RESID 21 (K): N 118.430 118.430 119.796 -1.366 RESID 21 (K): HA 3.770 3.770 3.990 -0.220 RESID 21 (K): C 176.400 176.400 178.811 -2.411 RESID 21 (K): CA 60.160 60.160 59.722 0.438 RESID 21 (K): CB 33.000 33.000 32.589 0.411 RESID 21 (K): H 7.630 7.630 8.371 -0.741 RESID 22 (A): N 118.710 118.710 120.901 -2.191 RESID 22 (A): HA 4.770 4.770 4.319 0.451 RESID 22 (A): C 175.450 175.450 178.741 -3.291 RESID 22 (A): CA 55.540 55.540 54.477 1.063 RESID 22 (A): CB 20.200 20.200 18.680 1.520 RESID 22 (A): H 7.390 7.390 7.460 -0.070 RESID 23 (F): N 109.720 109.720 116.453 -6.733 RESID 23 (F): HA 4.240 4.240 4.227 0.013 RESID 23 (F): C 174.130 174.130 174.833 -0.703 RESID 23 (F): CA 58.320 58.320 59.908 -1.588 RESID 23 (F): CB 40.440 40.440 40.058 0.382 RESID 23 (F): H 8.400 8.400 8.003 0.397 RESID 24 (V): N 113.250 113.250 114.874 -1.624 RESID 24 (V): HA 3.320 3.320 3.497 -0.177 RESID 24 (V): C 177.660 177.660 177.215 0.445 RESID 24 (V): CA 63.500 63.500 62.640 0.860 RESID 24 (V): CB 30.880 30.880 32.371 -1.491 RESID 24 (V): H 7.220 7.220 7.324 -0.104 RESID 25 (L): N 116.250 116.250 122.071 -5.821 RESID 25 (L): HA 3.890 3.890 4.095 -0.205 RESID 25 (L): CA 57.910 57.910 57.375 0.535 RESID 25 (L): CB 41.000 41.000 42.025 -1.025 RESID 25 (L): H 7.180 7.180 8.114 -0.934 RESID 26 (D): N 117.160 117.160 116.519 0.641 RESID 26 (D): HA 5.300 5.300 4.667 0.633 RESID 26 (D): C 177.300 177.300 176.054 1.246 RESID 26 (D): CA 53.170 53.170 53.901 -0.731 RESID 26 (D): CB 42.920 42.920 40.335 2.585 RESID 26 (D): H 8.070 8.070 7.631 0.439 RESID 27 (A): N 123.040 123.040 123.065 -0.025 RESID 27 (A): HA 3.760 3.760 3.706 0.054 RESID 27 (A): C 178.900 178.900 178.701 0.199 RESID 27 (A): CA 56.040 56.040 54.897 1.143 RESID 27 (A): CB 19.430 19.430 18.476 0.954 RESID 27 (A): H 6.360 6.360 7.028 -0.668 RESID 28 (D): N 115.060 115.060 117.545 -2.485 RESID 28 (D): HA 3.980 3.980 4.235 -0.255 RESID 28 (D): C 175.850 175.850 176.520 -0.670 RESID 28 (D): CA 55.540 55.540 56.698 -1.158 RESID 28 (D): CB 39.640 39.640 40.353 -0.713 RESID 28 (D): H 8.290 8.290 8.554 -0.264 RESID 29 (N): N 113.110 113.110 115.489 -2.379 RESID 29 (N): HA 4.730 4.730 4.618 0.112 RESID 29 (N): C 176.430 176.430 176.684 -0.254 RESID 29 (N): CA 53.610 53.610 54.942 -1.332 RESID 29 (N): CB 40.260 40.260 39.224 1.036 RESID 29 (N): H 7.360 7.360 7.588 -0.228 RESID 30 (L): N 120.630 120.630 122.194 -1.564 RESID 30 (L): HA 4.020 4.020 3.739 0.281 RESID 30 (L): CA 57.800 57.800 57.423 0.377 RESID 30 (L): CB 42.780 42.780 41.397 1.383 RESID 30 (L): H 8.320 8.320 8.515 -0.195 RESID 31 (I): N 116.170 116.170 119.537 -3.367 RESID 31 (I): HA 3.650 3.650 3.572 0.078 RESID 31 (I): CA 66.800 66.800 67.361 -0.561 RESID 31 (I): CB 33.910 33.910 35.229 -1.319 RESID 31 (I): H 8.140 8.140 7.534 0.606 RESID 32 (P): HA 4.520 4.520 4.226 0.294 RESID 32 (P): C 177.680 177.680 177.523 0.157 RESID 32 (P): CA 65.520 65.520 64.513 1.007 RESID 32 (P): CB 31.520 31.520 31.042 0.478 RESID 33 (K): N 112.410 112.410 118.391 -5.981 RESID 33 (K): HA 4.150 4.150 4.191 -0.041 RESID 33 (K): C 178.220 178.220 177.909 0.311 RESID 33 (K): CA 58.290 58.290 58.311 -0.021 RESID 33 (K): CB 32.910 32.910 32.460 0.450 RESID 33 (K): H 6.880 6.880 7.390 -0.510 RESID 34 (I): N 112.260 112.260 117.289 -5.029 RESID 34 (I): HA 4.320 4.320 3.972 0.348 RESID 34 (I): C 175.920 175.920 176.501 -0.581 RESID 34 (I): CA 61.820 61.820 63.489 -1.669 RESID 34 (I): CB 39.350 39.350 38.642 0.708 RESID 34 (I): H 7.560 7.560 7.464 0.096 RESID 35 (A): N 124.420 124.420 120.187 4.233 RESID 35 (A): HA 4.970 4.970 4.761 0.208 RESID 35 (A): CA 50.360 50.360 49.892 0.468 RESID 35 (A): CB 19.260 19.260 18.576 0.684 RESID 35 (A): H 8.820 8.820 7.437 1.383 RESID 36 (P): HA 4.730 4.730 4.264 0.466 RESID 36 (P): C 177.890 177.890 177.716 0.174 RESID 36 (P): CA 64.240 64.240 64.653 -0.413 RESID 36 (P): CB 31.680 31.680 32.404 -0.724 RESID 37 (Q): N 115.580 115.580 116.857 -1.277 RESID 37 (Q): HA 4.250 4.250 4.092 0.158 RESID 37 (Q): C 177.740 177.740 177.008 0.732 RESID 37 (Q): CA 57.310 57.310 57.858 -0.548 RESID 37 (Q): CB 27.520 27.520 27.923 -0.403 RESID 37 (Q): H 8.660 8.660 8.491 0.169 RESID 38 (A): N 123.250 123.250 120.186 3.064 RESID 38 (A): HA 4.390 4.390 4.356 0.034 RESID 38 (A): C 177.850 177.850 177.328 0.522 RESID 38 (A): CA 53.500 53.500 53.533 -0.033 RESID 38 (A): CB 19.830 19.830 19.202 0.628 RESID 38 (A): H 8.030 8.030 7.391 0.639 RESID 39 (V): N 117.330 117.330 115.460 1.870 RESID 39 (V): HA 4.130 4.130 4.353 -0.223 RESID 39 (V): C 172.750 172.750 174.755 -2.005 RESID 39 (V): CA 62.450 62.450 60.793 1.657 RESID 39 (V): CB 32.630 32.630 34.350 -1.720 RESID 39 (V): H 7.660 7.660 7.188 0.472 RESID 40 (K): N 125.270 125.270 126.323 -1.053 RESID 40 (K): HA 4.460 4.460 4.227 0.233 RESID 40 (K): C 177.240 177.240 176.666 0.574 RESID 40 (K): CA 57.450 57.450 58.890 -1.440 RESID 40 (K): CB 34.000 34.000 33.199 0.801 RESID 40 (K): H 8.910 8.910 8.977 -0.067 RESID 41 (C): N 112.210 112.210 115.205 -2.995 RESID 41 (C): HA 4.560 4.560 4.415 0.145 RESID 41 (C): C 170.900 170.900 172.468 -1.568 RESID 41 (C): CA 57.020 57.020 59.639 -2.619 RESID 41 (C): CB 29.800 29.800 30.239 -0.439 RESID 41 (C): H 7.680 7.680 7.690 -0.010 RESID 42 (A): N 125.620 125.620 127.475 -1.855 RESID 42 (A): HA 5.220 5.220 5.040 0.180 RESID 42 (A): C 175.690 175.690 176.499 -0.809 RESID 42 (A): CA 50.980 50.980 51.050 -0.070 RESID 42 (A): CB 22.000 22.000 20.242 1.758 RESID 42 (A): H 8.700 8.700 8.616 0.084 RESID 43 (E): N 120.730 120.730 122.318 -1.588 RESID 43 (E): HA 4.660 4.660 4.779 -0.119 RESID 43 (E): CA 54.370 54.370 54.335 0.035 RESID 43 (E): CB 34.120 34.120 33.520 0.600 RESID 43 (E): H 8.810 8.810 8.568 0.242 RESID 44 (I): HA 4.040 4.040 4.581 -0.541 RESID 44 (I): C 176.190 176.190 176.351 -0.161 RESID 44 (I): CA 61.990 61.990 60.711 1.280 RESID 44 (I): CB 37.780 37.780 38.649 -0.869 RESID 45 (L): N 129.030 129.030 128.492 0.538 RESID 45 (L): HA 4.450 4.450 4.164 0.286 RESID 45 (L): C 177.270 177.270 177.087 0.183 RESID 45 (L): CA 56.010 56.010 57.191 -1.181 RESID 45 (L): CB 42.480 42.480 42.672 -0.192 RESID 45 (L): H 9.090 9.090 8.872 0.218 RESID 46 (E): N 116.640 116.640 113.917 2.723 RESID 46 (E): HA 4.610 4.610 4.490 0.120 RESID 46 (E): C 174.840 174.840 175.957 -1.117 RESID 46 (E): CA 55.610 55.610 55.600 0.010 RESID 46 (E): CB 33.570 33.570 33.150 0.420 RESID 46 (E): H 7.700 7.700 7.496 0.204 RESID 47 (G): N 110.230 110.230 109.865 0.365 RESID 47 (G): C 173.630 173.630 173.801 -0.171 RESID 47 (G): CA 44.680 44.680 45.815 -1.135 RESID 47 (G): H 8.620 8.620 8.782 -0.162 RESID 48 (D): N 115.220 115.220 120.862 -5.642 RESID 48 (D): HA 4.770 4.770 4.364 0.406 RESID 48 (D): C 177.340 177.340 176.015 1.325 RESID 48 (D): CA 52.920 52.920 54.828 -1.907 RESID 48 (D): CB 41.680 41.680 39.260 2.420 RESID 48 (D): H 7.960 7.960 8.447 -0.487 RESID 49 (G): N 110.900 110.900 103.508 7.392 RESID 49 (G): C 174.750 174.750 173.720 1.030 RESID 49 (G): CA 45.310 45.310 45.334 -0.024 RESID 49 (G): H 8.750 8.750 8.577 0.173 RESID 50 (G): N 107.020 107.020 107.388 -0.368 RESID 50 (G): CA 43.600 43.600 42.943 0.657 RESID 50 (G): H 8.300 8.300 8.119 0.181 RESID 51 (P): HA 3.960 3.960 4.357 -0.397 RESID 51 (P): C 176.780 176.780 176.728 0.052 RESID 51 (P): CA 65.000 65.000 63.236 1.764 RESID 51 (P): CB 31.870 31.870 31.944 -0.074 RESID 52 (G): N 114.320 114.320 114.938 -0.618 RESID 52 (G): C 174.170 174.170 174.407 -0.237 RESID 52 (G): CA 44.680 44.680 45.373 -0.693 RESID 52 (G): H 9.240 9.240 8.995 0.245 RESID 53 (T): N 118.900 118.900 116.239 2.661 RESID 53 (T): HA 4.660 4.660 4.560 0.100 RESID 53 (T): C 173.510 173.510 174.159 -0.649 RESID 53 (T): CA 64.580 64.580 64.133 0.447 RESID 53 (T): CB 70.070 70.070 70.058 0.012 RESID 53 (T): H 7.910 7.910 7.420 0.490 RESID 54 (I): N 124.830 124.830 126.487 -1.657 RESID 54 (I): HA 5.310 5.310 4.451 0.859 RESID 54 (I): C 175.260 175.260 174.818 0.442 RESID 54 (I): CA 59.870 59.870 60.512 -0.642 RESID 54 (I): CB 39.450 39.450 39.742 -0.292 RESID 54 (I): H 8.550 8.550 8.785 -0.235 RESID 55 (K): N 126.970 126.970 125.805 1.165 RESID 55 (K): HA 5.300 5.300 5.186 0.114 RESID 55 (K): C 173.950 173.950 175.315 -1.365 RESID 55 (K): CA 53.830 53.830 54.529 -0.699 RESID 55 (K): CB 36.730 36.730 36.228 0.501 RESID 55 (K): H 9.400 9.400 8.838 0.562 RESID 56 (K): N 124.220 124.220 124.738 -0.518 RESID 56 (K): HA 5.280 5.280 4.949 0.331 RESID 56 (K): C 175.230 175.230 174.489 0.741 RESID 56 (K): CA 54.790 54.790 55.624 -0.834 RESID 56 (K): CB 36.060 36.060 36.168 -0.108 RESID 56 (K): H 9.360 9.360 9.148 0.212 RESID 57 (I): N 132.380 132.380 128.311 4.069 RESID 57 (I): HA 4.640 4.640 4.579 0.061 RESID 57 (I): C 174.840 174.840 174.814 0.026 RESID 57 (I): CA 60.480 60.480 60.297 0.183 RESID 57 (I): CB 39.270 39.270 41.465 -2.195 RESID 57 (I): H 9.240 9.240 9.296 -0.056 RESID 58 (T): N 122.310 122.310 122.927 -0.617 RESID 58 (T): HA 5.180 5.180 5.163 0.017 RESID 58 (T): C 174.260 174.260 173.649 0.611 RESID 58 (T): CA 61.720 61.720 61.545 0.175 RESID 58 (T): CB 70.640 70.640 70.142 0.498 RESID 58 (T): H 8.720 8.720 8.419 0.301 RESID 59 (F): N 124.570 124.570 124.934 -0.364 RESID 59 (F): HA 5.020 5.020 4.956 0.064 RESID 59 (F): C 174.510 174.510 173.736 0.774 RESID 59 (F): CA 56.450 56.450 55.903 0.547 RESID 59 (F): CB 41.010 41.010 41.293 -0.283 RESID 59 (F): H 8.570 8.570 8.268 0.302 RESID 60 (G): N 104.600 104.600 112.408 -7.808 RESID 60 (G): C 173.500 173.500 174.303 -0.803 RESID 60 (G): CA 44.830 44.830 44.669 0.161 RESID 60 (G): H 7.800 7.800 8.057 -0.257 RESID 61 (E): N 119.400 119.400 123.875 -4.475 RESID 61 (E): HA 4.110 4.110 4.192 -0.082 RESID 61 (E): CA 56.800 56.800 57.893 -1.093 RESID 61 (E): CB 30.940 30.940 29.843 1.097 RESID 61 (E): H 8.290 8.290 8.925 -0.635 RESID 62 (G): N 110.940 110.940 105.016 5.924 RESID 62 (G): CA 46.200 46.200 44.573 1.627 RESID 62 (G): H 8.870 8.870 8.312 0.558 RESID 66 (G): C 176.930 176.930 171.469 5.461 RESID 66 (G): CA 45.080 45.080 45.603 -0.523 RESID 67 (Y): N 115.490 115.490 120.024 -4.534 RESID 67 (Y): HA 5.580 5.580 5.643 -0.063 RESID 67 (Y): C 175.470 175.470 173.435 2.035 RESID 67 (Y): CA 55.920 55.920 56.846 -0.927 RESID 67 (Y): CB 41.720 41.720 41.294 0.426 RESID 67 (Y): H 8.110 8.110 7.927 0.183 RESID 68 (V): N 111.980 111.980 121.672 -9.692 RESID 68 (V): HA 5.020 5.020 4.752 0.268 RESID 68 (V): C 175.480 175.480 175.160 0.320 RESID 68 (V): CA 59.500 59.500 60.419 -0.919 RESID 68 (V): CB 36.460 36.460 35.705 0.755 RESID 68 (V): H 8.840 8.840 8.661 0.179 RESID 69 (K): N 118.430 118.430 123.007 -4.577 RESID 69 (K): HA 5.700 5.700 5.147 0.553 RESID 69 (K): C 175.740 175.740 175.147 0.593 RESID 69 (K): CA 55.370 55.370 54.432 0.938 RESID 69 (K): CB 36.580 36.580 35.730 0.850 RESID 69 (K): H 8.590 8.590 9.157 -0.567 RESID 70 (H): N 122.590 122.590 121.889 0.701 RESID 70 (H): HA 6.190 6.190 5.351 0.839 RESID 70 (H): C 174.590 174.590 173.986 0.604 RESID 70 (H): CA 51.840 51.840 55.726 -3.886 RESID 70 (H): CB 36.010 36.010 32.860 3.150 RESID 70 (H): H 9.160 9.160 8.605 0.554 RESID 71 (K): N 122.760 122.760 124.116 -1.356 RESID 71 (K): HA 5.490 5.490 5.540 -0.050 RESID 71 (K): C 175.500 175.500 174.987 0.513 RESID 71 (K): CA 54.040 54.040 54.014 0.026 RESID 71 (K): CB 35.870 35.870 36.204 -0.334 RESID 71 (K): H 9.460 9.460 9.428 0.032 RESID 72 (I): N 127.870 127.870 125.955 1.915 RESID 72 (I): HA 3.880 3.880 4.269 -0.389 RESID 72 (I): C 175.430 175.430 175.786 -0.356 RESID 72 (I): CA 62.400 62.400 60.676 1.724 RESID 72 (I): CB 38.040 38.040 39.382 -1.342 RESID 72 (I): H 9.320 9.320 8.824 0.496 RESID 73 (H): N 127.690 127.690 125.749 1.941 RESID 73 (H): HA 5.120 5.120 4.675 0.445 RESID 73 (H): C 176.240 176.240 174.768 1.472 RESID 73 (H): CA 56.970 56.970 57.979 -1.009 RESID 73 (H): CB 31.940 31.940 31.760 0.180 RESID 73 (H): H 9.080 9.080 8.306 0.774 RESID 74 (S): N 110.900 110.900 111.725 -0.825 RESID 74 (S): HA 4.760 4.760 4.636 0.124 RESID 74 (S): C 172.620 172.620 172.335 0.285 RESID 74 (S): CA 57.880 57.880 57.954 -0.074 RESID 74 (S): CB 66.790 66.790 64.513 2.277 RESID 74 (S): H 8.180 8.180 7.582 0.598 RESID 75 (I): N 123.780 123.780 119.662 4.118 RESID 75 (I): HA 4.680 4.680 5.004 -0.324 RESID 75 (I): C 174.010 174.010 174.334 -0.324 RESID 75 (I): CA 62.140 62.140 59.609 2.531 RESID 75 (I): CB 41.310 41.310 42.003 -0.693 RESID 75 (I): H 8.730 8.730 8.250 0.480 RESID 76 (D): N 127.280 127.280 126.415 0.865 RESID 76 (D): HA 5.080 5.080 5.068 0.012 RESID 76 (D): C 176.680 176.680 176.002 0.678 RESID 76 (D): CA 52.130 52.130 53.099 -0.969 RESID 76 (D): CB 41.550 41.550 41.515 0.035 RESID 76 (D): H 9.110 9.110 9.113 -0.003 RESID 77 (K): N 122.400 122.400 123.159 -0.759 RESID 77 (K): HA 3.980 3.980 3.740 0.240 RESID 77 (K): C 175.980 175.980 177.574 -1.594 RESID 77 (K): CA 57.420 57.420 59.775 -2.355 RESID 77 (K): CB 32.780 32.780 32.479 0.301 RESID 77 (K): H 8.890 8.890 8.644 0.246 RESID 78 (V): N 119.300 119.300 117.070 2.230 RESID 78 (V): HA 3.660 3.660 3.561 0.099 RESID 78 (V): C 176.290 176.290 176.004 0.286 RESID 78 (V): CA 64.420 64.420 64.883 -0.463 RESID 78 (V): CB 32.100 32.100 31.792 0.308 RESID 78 (V): H 8.110 8.110 8.051 0.059 RESID 79 (N): N 114.400 114.400 114.277 0.123 RESID 79 (N): HA 4.480 4.480 4.622 -0.142 RESID 79 (N): C 173.670 173.670 174.434 -0.764 RESID 79 (N): CA 52.540 52.540 52.742 -0.202 RESID 79 (N): CB 39.090 39.090 37.734 1.356 RESID 79 (N): H 7.700 7.700 7.976 -0.277 RESID 80 (H): N 115.530 115.530 114.287 1.243 RESID 80 (H): C 173.450 173.450 173.413 0.037 RESID 80 (H): CA 56.530 56.530 56.797 -0.267 RESID 80 (H): CB 27.200 27.200 26.711 0.489 RESID 80 (H): H 6.980 6.980 6.755 0.225 RESID 81 (T): N 109.600 109.600 113.248 -3.648 RESID 81 (T): HA 5.730 5.730 4.888 0.842 RESID 81 (T): C 172.980 172.980 172.726 0.254 RESID 81 (T): CA 60.190 60.190 62.206 -2.016 RESID 81 (T): CB 71.740 71.740 71.795 -0.055 RESID 81 (T): H 7.990 7.990 7.811 0.179 RESID 82 (Y): N 125.000 125.000 127.990 -2.990 RESID 82 (Y): HA 5.700 5.700 4.933 0.767 RESID 82 (Y): C 173.600 173.600 173.106 0.494 RESID 82 (Y): CA 55.330 55.330 57.276 -1.946 RESID 82 (Y): CB 42.810 42.810 42.085 0.725 RESID 82 (Y): H 9.300 9.300 9.341 -0.041 RESID 83 (S): N 121.820 121.820 121.866 -0.046 RESID 83 (S): HA 5.670 5.670 4.887 0.783 RESID 83 (S): C 173.490 173.490 172.847 0.643 RESID 83 (S): CA 56.420 56.420 56.577 -0.157 RESID 83 (S): CB 65.520 65.520 65.207 0.313 RESID 83 (S): H 9.090 9.090 7.923 1.167 RESID 84 (Y): N 122.970 122.970 121.999 0.971 RESID 84 (Y): HA 5.230 5.230 5.217 0.013 RESID 84 (Y): C 172.530 172.530 173.232 -0.702 RESID 84 (Y): CA 56.420 56.420 56.435 -0.015 RESID 84 (Y): CB 40.950 40.950 41.333 -0.383 RESID 84 (Y): H 8.790 8.790 8.794 -0.004 RESID 85 (S): N 114.200 114.200 113.648 0.552 RESID 85 (S): HA 5.700 5.700 5.229 0.471 RESID 85 (S): C 173.180 173.180 172.745 0.435 RESID 85 (S): CA 57.510 57.510 57.614 -0.104 RESID 85 (S): CB 65.940 65.940 67.315 -1.375 RESID 85 (S): H 9.350 9.350 9.534 -0.184 RESID 86 (L): N 128.880 128.880 124.151 4.729 RESID 86 (L): HA 5.230 5.230 4.876 0.354 RESID 86 (L): C 176.230 176.230 176.864 -0.634 RESID 86 (L): CA 55.590 55.590 54.221 1.369 RESID 86 (L): CB 44.150 44.150 43.721 0.429 RESID 86 (L): H 9.900 9.900 9.067 0.833 RESID 87 (I): N 115.900 115.900 126.562 -10.662 RESID 87 (I): HA 4.930 4.930 4.074 0.856 RESID 87 (I): C 176.080 176.080 176.316 -0.236 RESID 87 (I): CA 61.270 61.270 61.974 -0.704 RESID 87 (I): CB 39.830 39.830 38.134 1.696 RESID 87 (I): H 8.180 8.180 8.945 -0.765 RESID 88 (E): N 121.920 121.920 115.204 6.716 RESID 88 (E): HA 4.510 4.510 4.501 0.009 RESID 88 (E): C 174.020 174.020 174.588 -0.568 RESID 88 (E): CA 57.040 57.040 55.260 1.780 RESID 88 (E): CB 34.970 34.970 34.327 0.643 RESID 88 (E): H 7.650 7.650 7.478 0.172 RESID 89 (G): N 111.650 111.650 107.286 4.364 RESID 89 (G): C 173.800 173.800 173.249 0.551 RESID 89 (G): CA 44.950 44.950 44.602 0.348 RESID 89 (G): H 8.830 8.830 8.233 0.597 RESID 90 (D): N 119.650 119.650 120.708 -1.058 RESID 90 (D): HA 4.360 4.360 4.282 0.078 RESID 90 (D): C 176.570 176.570 177.699 -1.129 RESID 90 (D): CA 57.040 57.040 57.710 -0.670 RESID 90 (D): CB 41.280 41.280 40.743 0.537 RESID 90 (D): H 8.430 8.430 8.690 -0.260 RESID 91 (A): N 118.530 118.530 119.632 -1.102 RESID 91 (A): HA 4.240 4.240 4.194 0.046 RESID 91 (A): C 177.740 177.740 178.991 -1.251 RESID 91 (A): CA 53.210 53.210 54.278 -1.068 RESID 91 (A): CB 19.310 19.310 18.571 0.739 RESID 91 (A): H 7.810 7.810 8.097 -0.287 RESID 92 (L): N 117.330 117.330 118.130 -0.800 RESID 92 (L): HA 4.460 4.460 4.218 0.242 RESID 92 (L): C 176.210 176.210 177.122 -0.912 RESID 92 (L): CA 54.020 54.020 56.306 -2.286 RESID 92 (L): CB 40.210 40.210 42.514 -2.304 RESID 92 (L): H 7.600 7.600 7.327 0.273 RESID 93 (S): N 115.780 115.780 111.244 4.536 RESID 93 (S): HA 4.620 4.620 4.070 0.550 RESID 93 (S): C 173.970 173.970 175.009 -1.039 RESID 93 (S): CA 57.730 57.730 59.666 -1.936 RESID 93 (S): CB 64.920 64.920 63.515 1.405 RESID 93 (S): H 7.910 7.910 8.038 -0.128 RESID 94 (E): N 119.400 119.400 119.331 0.069 RESID 94 (E): HA 4.160 4.160 4.077 0.083 RESID 94 (E): C 176.570 176.570 176.550 0.020 RESID 94 (E): CA 58.700 58.700 58.058 0.642 RESID 94 (E): CB 29.210 29.210 29.637 -0.427 RESID 94 (E): H 8.850 8.850 8.790 0.060 RESID 95 (N): N 113.460 113.460 115.771 -2.311 RESID 95 (N): HA 4.800 4.800 4.724 0.076 RESID 95 (N): C 174.070 174.070 174.941 -0.871 RESID 95 (N): CA 54.120 54.120 54.719 -0.599 RESID 95 (N): CB 39.350 39.350 39.328 0.022 RESID 95 (N): H 8.290 8.290 8.034 0.256 RESID 96 (I): N 120.610 120.610 120.037 0.573 RESID 96 (I): HA 4.190 4.190 4.163 0.027 RESID 96 (I): CA 60.930 60.930 61.542 -0.612 RESID 96 (I): CB 38.870 38.870 39.348 -0.478 RESID 96 (I): H 7.770 7.770 7.736 0.034 RESID 97 (E): N 126.670 126.670 124.398 2.272 RESID 97 (E): HA 4.790 4.790 4.524 0.266 RESID 97 (E): CA 56.200 56.200 55.147 1.053 RESID 97 (E): CB 32.950 32.950 31.144 1.806 RESID 97 (E): H 8.460 8.460 8.743 -0.283 RESID 98 (K): HA 4.710 4.710 4.319 0.391 RESID 98 (K): C 173.650 173.650 176.363 -2.713 RESID 98 (K): CA 55.970 55.970 56.826 -0.856 RESID 98 (K): CB 34.800 34.800 32.738 2.062 RESID 99 (I): N 120.290 120.290 119.986 0.304 RESID 99 (I): HA 4.790 4.790 4.569 0.221 RESID 99 (I): C 174.690 174.690 174.533 0.157 RESID 99 (I): CA 60.300 60.300 60.301 -0.001 RESID 99 (I): CB 41.550 41.550 41.205 0.345 RESID 99 (I): H 7.720 7.720 8.060 -0.340 RESID 100 (D): N 126.970 126.970 125.778 1.192 RESID 100 (D): HA 5.100 5.100 4.967 0.133 RESID 100 (D): C 174.490 174.490 174.094 0.396 RESID 100 (D): CA 52.630 52.630 52.298 0.332 RESID 100 (D): CB 42.850 42.850 42.784 0.066 RESID 100 (D): H 9.220 9.220 9.003 0.217 RESID 101 (Y): N 120.640 120.640 123.773 -3.133 RESID 101 (Y): HA 5.280 5.280 5.103 0.177 RESID 101 (Y): C 175.740 175.740 175.138 0.602 RESID 101 (Y): CA 56.980 56.980 56.463 0.517 RESID 101 (Y): CB 41.640 41.640 41.715 -0.075 RESID 101 (Y): H 9.140 9.140 8.853 0.287 RESID 102 (E): N 122.040 122.040 121.473 0.567 RESID 102 (E): HA 5.130 5.130 4.824 0.306 RESID 102 (E): C 175.360 175.360 175.569 -0.209 RESID 102 (E): CA 55.870 55.870 55.335 0.535 RESID 102 (E): CB 33.070 33.070 34.216 -1.146 RESID 102 (E): H 8.670 8.670 9.388 -0.718 RESID 103 (T): N 125.840 125.840 120.084 5.756 RESID 103 (T): HA 5.580 5.580 5.147 0.433 RESID 103 (T): C 172.780 172.780 173.082 -0.302 RESID 103 (T): CA 62.150 62.150 61.909 0.241 RESID 103 (T): CB 71.750 71.750 71.911 -0.161 RESID 103 (T): H 9.550 9.550 9.251 0.299 RESID 104 (K): N 126.990 126.990 126.518 0.472 RESID 104 (K): HA 5.240 5.240 4.843 0.397 RESID 104 (K): C 174.300 174.300 173.874 0.426 RESID 104 (K): CA 55.330 55.330 55.402 -0.072 RESID 104 (K): CB 35.940 35.940 36.351 -0.411 RESID 104 (K): H 9.430 9.430 9.048 0.382 RESID 105 (L): N 124.700 124.700 126.823 -2.123 RESID 105 (L): HA 5.210 5.210 4.670 0.540 RESID 105 (L): C 175.780 175.780 176.035 -0.255 RESID 105 (L): CA 54.620 54.620 53.480 1.140 RESID 105 (L): CB 41.950 41.950 41.146 0.804 RESID 105 (L): H 8.410 8.410 8.407 0.003 RESID 106 (V): N 123.290 123.290 123.618 -0.328 RESID 106 (V): HA 4.430 4.430 4.360 0.070 RESID 106 (V): C 175.560 175.560 174.792 0.768 RESID 106 (V): CA 60.470 60.470 61.197 -0.727 RESID 106 (V): CB 35.020 35.020 35.417 -0.397 RESID 106 (V): H 9.180 9.180 9.140 0.040 RESID 107 (S): N 121.800 121.800 121.536 0.264 RESID 107 (S): HA 4.660 4.660 4.699 -0.039 RESID 107 (S): C 173.600 173.600 173.683 -0.083 RESID 107 (S): CA 59.860 59.860 56.530 3.330 RESID 107 (S): CB 63.250 63.250 64.527 -1.277 RESID 107 (S): H 8.910 8.910 8.284 0.626 RESID 108 (A): N 129.210 129.210 123.581 5.629 RESID 108 (A): HA 4.630 4.630 4.744 -0.114 RESID 108 (A): CA 49.620 49.620 48.798 0.822 RESID 108 (A): CB 18.800 18.800 18.482 0.318 RESID 108 (A): H 8.310 8.310 8.105 0.205 RESID 109 (P): HA 4.420 4.420 4.119 0.301 RESID 109 (P): CA 63.700 63.700 63.635 0.065 RESID 109 (P): CB 32.200 32.200 29.579 2.621 RESID 110 (H): HA 4.770 4.770 4.337 0.433 RESID 110 (H): C 175.760 175.760 175.223 0.537 RESID 110 (H): CA 55.390 55.390 56.434 -1.044 RESID 110 (H): CB 29.410 29.410 27.431 1.979 RESID 111 (G): N 108.720 108.720 106.223 2.497 RESID 111 (G): C 174.390 174.390 174.060 0.330 RESID 111 (G): CA 45.130 45.130 44.845 0.285 RESID 111 (G): H 7.730 7.730 7.793 -0.063 RESID 112 (G): N 107.670 107.670 109.748 -2.078 RESID 112 (G): C 174.150 174.150 173.513 0.637 RESID 112 (G): CA 44.420 44.420 44.766 -0.346 RESID 112 (G): H 7.600 7.600 7.648 -0.048 RESID 113 (T): N 119.830 119.830 118.083 1.747 RESID 113 (T): HA 5.060 5.060 4.923 0.137 RESID 113 (T): C 173.250 173.250 173.194 0.056 RESID 113 (T): CA 62.990 62.990 61.721 1.269 RESID 113 (T): CB 72.270 72.270 70.767 1.503 RESID 113 (T): H 9.070 9.070 7.891 1.179 RESID 114 (I): N 127.600 127.600 126.518 1.082 RESID 114 (I): HA 4.510 4.510 4.715 -0.205 RESID 114 (I): C 174.370 174.370 174.450 -0.080 RESID 114 (I): CA 61.160 61.160 60.382 0.778 RESID 114 (I): CB 39.970 39.970 40.124 -0.154 RESID 114 (I): H 9.490 9.490 9.351 0.139 RESID 115 (I): N 129.200 129.200 128.280 0.920 RESID 115 (I): HA 4.500 4.500 4.681 -0.181 RESID 115 (I): C 175.000 175.000 175.076 -0.076 RESID 115 (I): CA 61.400 61.400 60.249 1.151 RESID 115 (I): CB 38.000 38.000 39.025 -1.024 RESID 115 (I): H 9.220 9.220 9.369 -0.149 RESID 116 (K): N 127.550 127.550 129.162 -1.612 RESID 116 (K): HA 5.170 5.170 5.407 -0.237 RESID 116 (K): C 176.300 176.300 175.684 0.616 RESID 116 (K): CA 55.370 55.370 54.883 0.487 RESID 116 (K): CB 34.580 34.580 34.748 -0.168 RESID 116 (K): H 9.130 9.130 8.710 0.420 RESID 117 (T): N 120.940 120.940 121.689 -0.749 RESID 117 (T): HA 5.730 5.730 5.334 0.396 RESID 117 (T): C 174.620 174.620 173.923 0.697 RESID 117 (T): CA 60.990 60.990 61.282 -0.292 RESID 117 (T): CB 71.750 71.750 71.222 0.528 RESID 117 (T): H 9.020 9.020 9.093 -0.073 RESID 118 (T): N 125.750 125.750 124.047 1.703 RESID 118 (T): HA 5.170 5.170 5.274 -0.104 RESID 118 (T): C 173.760 173.760 173.653 0.107 RESID 118 (T): CA 61.800 61.800 61.872 -0.072 RESID 118 (T): CB 70.720 70.720 70.902 -0.182 RESID 118 (T): H 9.500 9.500 9.189 0.311 RESID 119 (S): N 122.250 122.250 121.509 0.741 RESID 119 (S): HA 5.270 5.270 5.176 0.094 RESID 119 (S): C 172.960 172.960 172.521 0.439 RESID 119 (S): CA 55.860 55.860 57.600 -1.740 RESID 119 (S): CB 66.720 66.720 65.986 0.735 RESID 119 (S): H 9.410 9.410 9.145 0.265 RESID 120 (K): N 124.120 124.120 124.853 -0.733 RESID 120 (K): HA 5.240 5.240 4.761 0.479 RESID 120 (K): C 174.780 174.780 173.902 0.878 RESID 120 (K): CA 54.830 54.830 54.884 -0.054 RESID 120 (K): CB 36.160 36.160 36.763 -0.603 RESID 120 (K): H 9.150 9.150 8.652 0.498 RESID 121 (Y): N 126.500 126.500 121.003 5.497 RESID 121 (Y): CA 58.000 58.000 55.103 2.897 RESID 121 (Y): CB 40.200 40.200 41.253 -1.053 RESID 121 (Y): H 9.800 9.800 8.137 1.663 RESID 122 (H): C 174.670 174.670 175.122 -0.452 RESID 123 (T): N 125.750 125.750 112.179 13.571 RESID 123 (T): HA 5.400 5.400 4.639 0.761 RESID 123 (T): C 174.460 174.460 174.457 0.003 RESID 123 (T): CA 60.230 60.230 60.494 -0.264 RESID 123 (T): CB 71.260 71.260 70.673 0.587 RESID 123 (T): H 8.920 8.920 8.348 0.572 RESID 124 (K): N 121.170 121.170 125.882 -4.712 RESID 124 (K): HA 4.760 4.760 4.202 0.558 RESID 124 (K): C 176.450 176.450 176.969 -0.519 RESID 124 (K): CA 55.510 55.510 58.477 -2.967 RESID 124 (K): CB 33.900 33.900 32.783 1.117 RESID 124 (K): H 8.590 8.590 8.522 0.068 RESID 125 (G): N 110.070 110.070 105.484 4.586 RESID 125 (G): C 173.620 173.620 174.531 -0.911 RESID 125 (G): CA 45.270 45.270 45.598 -0.328 RESID 125 (G): H 8.390 8.390 8.514 -0.124 RESID 126 (D): N 120.070 120.070 119.757 0.313 RESID 126 (D): HA 4.670 4.670 4.792 -0.122 RESID 126 (D): C 175.580 175.580 176.236 -0.656 RESID 126 (D): CA 54.290 54.290 53.935 0.355 RESID 126 (D): CB 40.360 40.360 41.154 -0.794 RESID 126 (D): H 8.440 8.440 8.397 0.043 RESID 127 (V): N 119.620 119.620 121.841 -2.221 RESID 127 (V): HA 4.240 4.240 3.919 0.321 RESID 127 (V): C 174.610 174.610 175.257 -0.647 RESID 127 (V): CA 61.230 61.230 63.104 -1.874 RESID 127 (V): CB 34.250 34.250 32.608 1.642 RESID 127 (V): H 7.620 7.620 7.789 -0.169 RESID 128 (E): N 125.030 125.030 127.491 -2.461 RESID 128 (E): HA 4.130 4.130 4.832 -0.702 RESID 128 (E): C 175.680 175.680 175.330 0.350 RESID 128 (E): CA 55.540 55.540 55.195 0.345 RESID 128 (E): CB 30.790 30.790 31.252 -0.462 RESID 128 (E): H 8.330 8.330 8.307 0.023 RESID 129 (I): N 124.070 124.070 120.137 3.933 RESID 129 (I): HA 3.960 3.960 4.549 -0.589 RESID 129 (I): C 175.960 175.960 174.790 1.170 RESID 129 (I): CA 59.350 59.350 59.650 -0.300 RESID 129 (I): CB 36.680 36.680 40.731 -4.051 RESID 129 (I): H 7.380 7.380 8.414 -1.034 RESID 130 (K): N 127.800 127.800 122.642 5.158 RESID 130 (K): HA 4.280 4.280 4.618 -0.338 RESID 130 (K): C 177.660 177.660 176.378 1.282 RESID 130 (K): CA 55.850 55.850 55.315 0.535 RESID 130 (K): CB 32.810 32.810 33.403 -0.593 RESID 130 (K): H 8.790 8.790 8.726 0.064 RESID 131 (E): N 125.060 125.060 125.846 -0.786 RESID 131 (E): HA 3.810 3.810 3.819 -0.009 RESID 131 (E): C 178.630 178.630 178.102 0.528 RESID 131 (E): CA 59.510 59.510 60.286 -0.776 RESID 131 (E): CB 29.300 29.300 29.579 -0.279 RESID 131 (E): H 8.880 8.880 9.119 -0.239 RESID 132 (E): N 117.220 117.220 116.898 0.322 RESID 132 (E): HA 3.980 3.980 3.991 -0.011 RESID 132 (E): C 178.630 178.630 179.064 -0.434 RESID 132 (E): CA 59.610 59.610 59.251 0.359 RESID 132 (E): CB 28.980 28.980 29.148 -0.168 RESID 132 (E): H 9.200 9.200 8.893 0.307 RESID 133 (H): N 119.810 119.810 119.072 0.738 RESID 133 (H): HA 4.470 4.470 4.329 0.141 RESID 133 (H): C 178.430 178.430 177.924 0.506 RESID 133 (H): CA 59.130 59.130 58.083 1.047 RESID 133 (H): CB 31.320 31.320 30.033 1.287 RESID 133 (H): H 7.500 7.500 7.464 0.036 RESID 134 (V): N 120.370 120.370 119.914 0.456 RESID 134 (V): HA 3.650 3.650 3.514 0.136 RESID 134 (V): C 179.170 179.170 177.151 2.019 RESID 134 (V): CA 65.180 65.180 66.552 -1.372 RESID 134 (V): CB 31.710 31.710 31.581 0.129 RESID 134 (V): H 7.290 7.290 7.893 -0.603 RESID 135 (K): N 121.310 121.310 120.013 1.297 RESID 135 (K): HA 3.960 3.960 3.855 0.105 RESID 135 (K): C 178.310 178.310 178.369 -0.059 RESID 135 (K): CA 59.330 59.330 59.719 -0.389 RESID 135 (K): CB 32.180 32.180 32.313 -0.133 RESID 135 (K): H 8.310 8.310 8.295 0.015 RESID 136 (A): N 121.150 121.150 120.365 0.785 RESID 136 (A): HA 4.230 4.230 4.091 0.139 RESID 136 (A): C 180.930 180.930 179.493 1.437 RESID 136 (A): CA 55.020 55.020 54.969 0.051 RESID 136 (A): CB 17.750 17.750 18.247 -0.497 RESID 136 (A): H 7.950 7.950 7.473 0.477 RESID 137 (G): N 105.640 105.640 106.243 -0.603 RESID 137 (G): C 177.000 177.000 176.229 0.771 RESID 137 (G): CA 47.160 47.160 46.889 0.271 RESID 137 (G): H 7.930 7.930 7.754 0.176 RESID 138 (K): N 124.210 124.210 122.083 2.127 RESID 138 (K): HA 4.230 4.230 3.951 0.279 RESID 138 (K): C 178.860 178.860 178.899 -0.039 RESID 138 (K): CA 59.790 59.790 60.242 -0.452 RESID 138 (K): CB 32.670 32.670 32.360 0.310 RESID 138 (K): H 7.960 7.960 7.741 0.219 RESID 139 (E): N 119.720 119.720 118.764 0.956 RESID 139 (E): HA 4.140 4.140 3.773 0.367 RESID 139 (E): C 179.710 179.710 178.109 1.601 RESID 139 (E): CA 59.180 59.180 59.325 -0.145 RESID 139 (E): CB 29.300 29.300 29.313 -0.013 RESID 139 (E): H 8.370 8.370 7.953 0.417 RESID 140 (K): N 120.270 120.270 120.528 -0.258 RESID 140 (K): HA 4.110 4.110 3.956 0.154 RESID 140 (K): C 179.210 179.210 178.541 0.669 RESID 140 (K): CA 59.610 59.610 59.304 0.306 RESID 140 (K): CB 32.380 32.380 32.533 -0.153 RESID 140 (K): H 8.140 8.140 7.775 0.365 RESID 141 (A): N 121.910 121.910 120.988 0.922 RESID 141 (A): HA 4.040 4.040 3.993 0.047 RESID 141 (A): C 179.530 179.530 179.615 -0.085 RESID 141 (A): CA 55.020 55.020 55.049 -0.029 RESID 141 (A): CB 18.380 18.380 18.217 0.163 RESID 141 (A): H 7.730 7.730 7.938 -0.208 RESID 142 (A): N 120.440 120.440 120.131 0.309 RESID 142 (A): HA 3.880 3.880 4.164 -0.284 RESID 142 (A): C 180.080 180.080 179.603 0.477 RESID 142 (A): CA 54.900 54.900 54.878 0.022 RESID 142 (A): CB 18.230 18.230 18.102 0.128 RESID 142 (A): H 8.280 8.280 7.880 0.400 RESID 143 (H): N 118.280 118.280 118.056 0.224 RESID 143 (H): HA 4.350 4.350 4.259 0.091 RESID 143 (H): C 177.350 177.350 177.911 -0.561 RESID 143 (H): CA 59.430 59.430 58.254 1.176 RESID 143 (H): CB 30.750 30.750 29.865 0.885 RESID 143 (H): H 8.030 8.030 7.572 0.458 RESID 144 (L): N 118.820 118.820 120.091 -1.271 RESID 144 (L): HA 3.910 3.910 3.936 -0.026 RESID 144 (L): C 179.040 179.040 178.625 0.415 RESID 144 (L): CA 58.080 58.080 57.669 0.411 RESID 144 (L): CB 40.960 40.960 40.871 0.089 RESID 144 (L): H 7.700 7.700 7.823 -0.123 RESID 145 (F): N 116.920 116.920 118.281 -1.361 RESID 145 (F): HA 4.000 4.000 4.035 -0.035 RESID 145 (F): C 177.900 177.900 177.795 0.105 RESID 145 (F): CA 62.150 62.150 62.534 -0.384 RESID 145 (F): CB 37.750 37.750 38.053 -0.303 RESID 145 (F): H 8.100 8.100 7.877 0.223 RESID 146 (K): N 119.710 119.710 120.056 -0.346 RESID 146 (K): HA 4.130 4.130 4.281 -0.151 RESID 146 (K): C 177.750 177.750 178.815 -1.065 RESID 146 (K): CA 58.900 58.900 59.507 -0.606 RESID 146 (K): CB 32.280 32.280 32.364 -0.084 RESID 146 (K): H 8.040 8.040 7.429 0.611 RESID 147 (L): N 118.970 118.970 119.234 -0.264 RESID 147 (L): HA 4.000 4.000 4.041 -0.041 RESID 147 (L): C 180.460 180.460 179.176 1.284 RESID 147 (L): CA 57.470 57.470 57.486 -0.016 RESID 147 (L): CB 42.400 42.400 41.761 0.639 RESID 147 (L): H 7.960 7.960 7.268 0.692 RESID 148 (I): N 121.410 121.410 119.969 1.441 RESID 148 (I): HA 3.540 3.540 3.530 0.010 RESID 148 (I): C 177.030 177.030 178.261 -1.231 RESID 148 (I): CA 65.400 65.400 65.812 -0.412 RESID 148 (I): CB 37.690 37.690 37.582 0.108 RESID 148 (I): H 8.200 8.200 7.848 0.352 RESID 149 (E): N 120.450 120.450 119.039 1.411 RESID 149 (E): HA 3.680 3.680 4.076 -0.396 RESID 149 (E): C 178.540 178.540 179.517 -0.977 RESID 149 (E): CA 60.320 60.320 60.312 0.008 RESID 149 (E): CB 28.830 28.830 29.024 -0.195 RESID 149 (E): H 8.680 8.680 7.908 0.772 RESID 150 (G): N 104.450 104.450 107.226 -2.776 RESID 150 (G): C 175.670 175.670 175.960 -0.290 RESID 150 (G): CA 47.250 47.250 46.791 0.459 RESID 150 (G): H 8.180 8.180 7.979 0.201 RESID 151 (Y): N 122.120 122.120 123.797 -1.677 RESID 151 (Y): HA 4.380 4.380 4.239 0.141 RESID 151 (Y): C 179.360 179.360 177.401 1.959 RESID 151 (Y): CA 62.320 62.320 61.892 0.428 RESID 151 (Y): CB 36.390 36.390 38.940 -2.550 RESID 151 (Y): H 7.910 7.910 8.163 -0.253 RESID 152 (L): N 120.020 120.020 120.121 -0.101 RESID 152 (L): HA 4.030 4.030 4.247 -0.217 RESID 152 (L): C 180.320 180.320 178.816 1.504 RESID 152 (L): CA 57.760 57.760 57.743 0.017 RESID 152 (L): CB 41.000 41.000 42.205 -1.204 RESID 152 (L): H 8.630 8.630 8.097 0.533 RESID 153 (K): N 119.730 119.730 119.535 0.195 RESID 153 (K): HA 3.970 3.970 3.974 -0.004 RESID 153 (K): C 178.150 178.150 177.800 0.350 RESID 153 (K): CA 59.400 59.400 59.128 0.272 RESID 153 (K): CB 32.350 32.350 32.610 -0.260 RESID 153 (K): H 8.260 8.260 8.178 0.082 RESID 154 (D): N 117.020 117.020 116.716 0.304 RESID 154 (D): HA 4.000 4.000 4.509 -0.509 RESID 154 (D): C 175.660 175.660 176.049 -0.389 RESID 154 (D): CA 55.030 55.030 54.661 0.369 RESID 154 (D): H 7.560 7.560 7.637 -0.077 RESID 155 (H): N 117.160 117.160 118.494 -1.334 RESID 155 (H): HA 4.900 4.900 4.185 0.715 RESID 155 (H): CA 54.150 54.150 55.871 -1.721 RESID 155 (H): CB 27.990 27.990 28.241 -0.251 RESID 155 (H): H 7.430 7.430 7.869 -0.439 N HA C CA CB H RESID 4 (Y): -5.087 0.186 0.105 0.219 0.706 0.337 RESID 5 (T): -0.790 0.921 0.161 -0.005 1.022 1.026 RESID 6 (Y): 0.042 0.441 0.067 0.175 0.052 0.699 RESID 7 (E): -1.431 0.471 0.400 0.164 0.332 0.014 RESID 8 (N): -4.679 0.055 ----- 0.175 1.919 -0.467 RESID 9 (E): -3.703 0.870 -0.400 -0.592 1.806 -0.408 RESID 10 (F): -3.902 0.201 0.729 -1.768 -1.565 -0.035 RESID 11 (T): -4.214 0.227 0.288 1.359 0.879 1.075 RESID 12 (S): -1.280 ----- 0.817 -0.886 -0.144 -0.180 RESID 13 (D): 5.689 -0.100 -1.838 1.317 -0.403 0.664 RESID 14 (I): 6.384 0.396 ----- -3.777 -0.334 0.267 RESID 15 (P): ----- -0.104 -0.510 0.804 0.686 ----- RESID 16 (A): 0.796 0.014 ----- 0.066 0.198 0.153 RESID 17 (P): ----- -0.507 0.407 0.631 -0.356 ----- RESID 18 (K): -2.251 -0.041 ----- -0.278 0.474 -1.352 RESID 19 (L): -1.403 -0.434 0.197 0.594 0.203 -0.357 RESID 20 (F): -2.343 -0.337 0.592 0.805 0.016 0.631 RESID 21 (K): -1.366 -0.220 -2.411 0.438 0.411 -0.741 RESID 22 (A): -2.191 0.451 -3.291 1.063 1.520 -0.070 RESID 23 (F): -6.733 0.013 -0.703 -1.588 0.382 0.397 RESID 24 (V): -1.624 -0.177 0.445 0.860 -1.491 -0.104 RESID 25 (L): -5.821 -0.205 ----- 0.535 -1.025 -0.934 RESID 26 (D): 0.641 0.633 1.246 -0.731 2.585 0.439 RESID 27 (A): -0.025 0.054 0.199 1.143 0.954 -0.668 RESID 28 (D): -2.485 -0.255 -0.670 -1.158 -0.713 -0.264 RESID 29 (N): -2.379 0.112 -0.254 -1.332 1.036 -0.228 RESID 30 (L): -1.564 0.281 ----- 0.377 1.383 -0.195 RESID 31 (I): -3.367 0.078 ----- -0.561 -1.319 0.606 RESID 32 (P): ----- 0.294 0.157 1.007 0.478 ----- RESID 33 (K): -5.981 -0.041 0.311 -0.021 0.450 -0.510 RESID 34 (I): -5.029 0.348 -0.581 -1.669 0.708 0.096 RESID 35 (A): 4.233 0.208 ----- 0.468 0.684 1.383 RESID 36 (P): ----- 0.466 0.174 -0.413 -0.724 ----- RESID 37 (Q): -1.277 0.158 0.732 -0.548 -0.403 0.169 RESID 38 (A): 3.064 0.034 0.522 -0.033 0.628 0.639 RESID 39 (V): 1.870 -0.223 -2.005 1.657 -1.720 0.472 RESID 40 (K): -1.053 0.233 0.574 -1.440 0.801 -0.067 RESID 41 (C): -2.995 0.145 -1.568 -2.619 -0.439 -0.010 RESID 42 (A): -1.855 0.180 -0.809 -0.070 1.758 0.084 RESID 43 (E): -1.588 -0.119 ----- 0.035 0.600 0.242 RESID 44 (I): ----- -0.541 -0.161 1.280 -0.869 ----- RESID 45 (L): 0.538 0.286 0.183 -1.181 -0.192 0.218 RESID 46 (E): 2.723 0.120 -1.117 0.010 0.420 0.204 RESID 47 (G): 0.365 ----- -0.171 -1.135 ----- -0.162 RESID 48 (D): -5.642 0.406 1.325 -1.907 2.420 -0.487 RESID 49 (G): 7.392 ----- 1.030 -0.024 ----- 0.173 RESID 50 (G): -0.368 ----- ----- 0.657 ----- 0.181 RESID 51 (P): ----- -0.397 0.052 1.764 -0.074 ----- RESID 52 (G): -0.618 ----- -0.237 -0.693 ----- 0.245 RESID 53 (T): 2.661 0.100 -0.649 0.447 0.012 0.490 RESID 54 (I): -1.657 0.859 0.442 -0.642 -0.292 -0.235 RESID 55 (K): 1.165 0.114 -1.365 -0.699 0.501 0.562 RESID 56 (K): -0.518 0.331 0.741 -0.834 -0.108 0.212 RESID 57 (I): 4.069 0.061 0.026 0.183 -2.195 -0.056 RESID 58 (T): -0.617 0.017 0.611 0.175 0.498 0.301 RESID 59 (F): -0.364 0.064 0.774 0.547 -0.283 0.302 RESID 60 (G): -7.808 ----- -0.803 0.161 ----- -0.257 RESID 61 (E): -4.475 -0.082 ----- -1.093 1.097 -0.635 RESID 62 (G): 5.924 ----- ----- 1.627 ----- 0.558 RESID 66 (G): ----- ----- 5.461 -0.523 ----- ----- RESID 67 (Y): -4.534 -0.063 2.035 -0.927 0.426 0.183 RESID 68 (V): -9.692 0.268 0.320 -0.919 0.755 0.179 RESID 69 (K): -4.577 0.553 0.593 0.938 0.850 -0.567 RESID 70 (H): 0.701 0.839 0.604 -3.886 3.150 0.554 RESID 71 (K): -1.356 -0.050 0.513 0.026 -0.334 0.032 RESID 72 (I): 1.915 -0.389 -0.356 1.724 -1.342 0.496 RESID 73 (H): 1.941 0.445 1.472 -1.009 0.180 0.774 RESID 74 (S): -0.825 0.124 0.285 -0.074 2.277 0.598 RESID 75 (I): 4.118 -0.324 -0.324 2.531 -0.693 0.480 RESID 76 (D): 0.865 0.012 0.678 -0.969 0.035 -0.003 RESID 77 (K): -0.759 0.240 -1.594 -2.355 0.301 0.246 RESID 78 (V): 2.230 0.099 0.286 -0.463 0.308 0.059 RESID 79 (N): 0.123 -0.142 -0.764 -0.202 1.356 -0.277 RESID 80 (H): 1.243 ----- 0.037 -0.267 0.489 0.225 RESID 81 (T): -3.648 0.842 0.254 -2.016 -0.055 0.179 RESID 82 (Y): -2.990 0.767 0.494 -1.946 0.725 -0.041 RESID 83 (S): -0.046 0.783 0.643 -0.157 0.313 1.167 RESID 84 (Y): 0.971 0.013 -0.702 -0.015 -0.383 -0.004 RESID 85 (S): 0.552 0.471 0.435 -0.104 -1.375 -0.184 RESID 86 (L): 4.729 0.354 -0.634 1.369 0.429 0.833 RESID 87 (I): -10.662 0.856 -0.236 -0.704 1.696 -0.765 RESID 88 (E): 6.716 0.009 -0.568 1.780 0.643 0.172 RESID 89 (G): 4.364 ----- 0.551 0.348 ----- 0.597 RESID 90 (D): -1.058 0.078 -1.129 -0.670 0.537 -0.260 RESID 91 (A): -1.102 0.046 -1.251 -1.068 0.739 -0.287 RESID 92 (L): -0.800 0.242 -0.912 -2.286 -2.304 0.273 RESID 93 (S): 4.536 0.550 -1.039 -1.936 1.405 -0.128 RESID 94 (E): 0.069 0.083 0.020 0.642 -0.427 0.060 RESID 95 (N): -2.311 0.076 -0.871 -0.599 0.022 0.256 RESID 96 (I): 0.573 0.027 ----- -0.612 -0.478 0.034 RESID 97 (E): 2.272 0.266 ----- 1.053 1.806 -0.283 RESID 98 (K): ----- 0.391 -2.713 -0.856 2.062 ----- RESID 99 (I): 0.304 0.221 0.157 -0.001 0.345 -0.340 RESID 100 (D): 1.192 0.133 0.396 0.332 0.066 0.217 RESID 101 (Y): -3.133 0.177 0.602 0.517 -0.075 0.287 RESID 102 (E): 0.567 0.306 -0.209 0.535 -1.146 -0.718 RESID 103 (T): 5.756 0.433 -0.302 0.241 -0.161 0.299 RESID 104 (K): 0.472 0.397 0.426 -0.072 -0.411 0.382 RESID 105 (L): -2.123 0.540 -0.255 1.140 0.804 0.003 RESID 106 (V): -0.328 0.070 0.768 -0.727 -0.397 0.040 RESID 107 (S): 0.264 -0.039 -0.083 3.330 -1.277 0.626 RESID 108 (A): 5.629 -0.114 ----- 0.822 0.318 0.205 RESID 109 (P): ----- 0.301 ----- 0.065 2.621 ----- RESID 110 (H): ----- 0.433 0.537 -1.044 1.979 ----- RESID 111 (G): 2.497 ----- 0.330 0.285 ----- -0.063 RESID 112 (G): -2.078 ----- 0.637 -0.346 ----- -0.048 RESID 113 (T): 1.747 0.137 0.056 1.269 1.503 1.179 RESID 114 (I): 1.082 -0.205 -0.080 0.778 -0.154 0.139 RESID 115 (I): 0.920 -0.181 -0.076 1.151 -1.024 -0.149 RESID 116 (K): -1.612 -0.237 0.616 0.487 -0.168 0.420 RESID 117 (T): -0.749 0.396 0.697 -0.292 0.528 -0.073 RESID 118 (T): 1.703 -0.104 0.107 -0.072 -0.182 0.311 RESID 119 (S): 0.741 0.094 0.439 -1.740 0.735 0.265 RESID 120 (K): -0.733 0.479 0.878 -0.054 -0.603 0.498 RESID 121 (Y): 5.497 ----- ----- 2.897 -1.053 1.663 RESID 122 (H): ----- ----- -0.452 ----- ----- ----- RESID 123 (T): 13.571 0.761 0.003 -0.264 0.587 0.572 RESID 124 (K): -4.712 0.558 -0.519 -2.967 1.117 0.068 RESID 125 (G): 4.586 ----- -0.911 -0.328 ----- -0.124 RESID 126 (D): 0.313 -0.122 -0.656 0.355 -0.794 0.043 RESID 127 (V): -2.221 0.321 -0.647 -1.874 1.642 -0.169 RESID 128 (E): -2.461 -0.702 0.350 0.345 -0.462 0.023 RESID 129 (I): 3.933 -0.589 1.170 -0.300 -4.051 -1.034 RESID 130 (K): 5.158 -0.338 1.282 0.535 -0.593 0.064 RESID 131 (E): -0.786 -0.009 0.528 -0.776 -0.279 -0.239 RESID 132 (E): 0.322 -0.011 -0.434 0.359 -0.168 0.307 RESID 133 (H): 0.738 0.141 0.506 1.047 1.287 0.036 RESID 134 (V): 0.456 0.136 2.019 -1.372 0.129 -0.603 RESID 135 (K): 1.297 0.105 -0.059 -0.389 -0.133 0.015 RESID 136 (A): 0.785 0.139 1.437 0.051 -0.497 0.477 RESID 137 (G): -0.603 ----- 0.771 0.271 ----- 0.176 RESID 138 (K): 2.127 0.279 -0.039 -0.452 0.310 0.219 RESID 139 (E): 0.956 0.367 1.601 -0.145 -0.013 0.417 RESID 140 (K): -0.258 0.154 0.669 0.306 -0.153 0.365 RESID 141 (A): 0.922 0.047 -0.085 -0.029 0.163 -0.208 RESID 142 (A): 0.309 -0.284 0.477 0.022 0.128 0.400 RESID 143 (H): 0.224 0.091 -0.561 1.176 0.885 0.458 RESID 144 (L): -1.271 -0.026 0.415 0.411 0.089 -0.123 RESID 145 (F): -1.361 -0.035 0.105 -0.384 -0.303 0.223 RESID 146 (K): -0.346 -0.151 -1.065 -0.606 -0.084 0.611 RESID 147 (L): -0.264 -0.041 1.284 -0.016 0.639 0.692 RESID 148 (I): 1.441 0.010 -1.231 -0.412 0.108 0.352 RESID 149 (E): 1.411 -0.396 -0.977 0.008 -0.195 0.772 RESID 150 (G): -2.776 ----- -0.290 0.459 ----- 0.201 RESID 151 (Y): -1.677 0.141 1.959 0.428 -2.550 -0.253 RESID 152 (L): -0.101 -0.217 1.504 0.017 -1.204 0.533 RESID 153 (K): 0.195 -0.004 0.350 0.272 -0.260 0.082 RESID 154 (D): 0.304 -0.509 -0.389 0.369 ----- -0.077 RESID 155 (H): -1.334 0.715 ----- -1.721 -0.251 -0.439 DATA CS_STAT_INFO N RMS: 3.312 ppm Count: 139 Average Difference: 0.173 +/- 3.319 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 159 Average Difference: -0.140 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 131 Average Difference: -0.070 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 149 Average Difference: 0.121 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 135 Average Difference: -0.181 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 139 Average Difference: -0.129 +/- 0.457 ppm