REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wyd_1_A DATA FIRST_RESID 6 DATA SEQUENCE TGLAADIRWT AYGVPHIRAK DERGLGYGIG YAYARDNAcL LAEEIVTARG DATA SEQUENCE ERARYFGSEG KSSAELDNLP SDIFYAWLNQ PEALQAFWQA QTPAVRQLLE DATA SEQUENCE GYAAGFNRFL READGKTTSc LGQPWLRAIA TDDLLRLTRR LLVEGGVGQF DATA SEQUENCE ADALVAAAPP GAEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.653 174.700 -0.078 0.000 1.109 6 T CA 0.000 62.058 62.100 -0.071 0.000 1.349 6 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 7 G N 0.865 109.614 108.800 -0.085 0.000 2.176 7 G HA2 -0.172 3.788 3.960 0.001 0.000 0.252 7 G HA3 -0.172 3.788 3.960 0.001 0.000 0.252 7 G C -0.273 174.554 174.900 -0.122 0.000 1.024 7 G CA 0.585 45.639 45.100 -0.077 0.000 0.755 7 G HN 0.791 nan 8.290 nan 0.000 0.507 8 L N 0.132 121.215 121.223 -0.233 0.000 2.305 8 L HA 0.813 5.153 4.340 0.001 0.000 0.284 8 L C 0.344 176.977 176.870 -0.395 0.000 1.013 8 L CA -0.100 54.481 54.840 -0.432 0.000 0.819 8 L CB 1.961 43.480 42.059 -0.900 0.000 1.227 8 L HN 0.546 nan 8.230 nan 0.000 0.417 9 A N 3.172 125.903 122.820 -0.149 0.000 2.540 9 A HA 0.920 5.241 4.320 0.001 0.000 0.297 9 A C -1.397 176.264 177.584 0.128 0.000 1.056 9 A CA -0.230 51.823 52.037 0.028 0.000 0.700 9 A CB 1.716 20.713 19.000 -0.006 0.000 1.280 9 A HN 0.753 nan 8.150 nan 0.000 0.398 10 A N 1.307 124.228 122.820 0.167 0.000 2.549 10 A HA 0.775 5.096 4.320 0.001 0.000 0.297 10 A C -1.396 176.196 177.584 0.013 0.000 1.061 10 A CA -0.280 51.811 52.037 0.090 0.000 0.690 10 A CB 1.563 20.625 19.000 0.104 0.000 1.287 10 A HN 0.971 nan 8.150 nan 0.000 0.402 11 D N 0.984 121.373 120.400 -0.018 0.000 2.256 11 D HA 0.627 5.267 4.640 0.001 0.000 0.240 11 D C -0.869 175.364 176.300 -0.111 0.000 1.062 11 D CA -0.065 53.906 54.000 -0.049 0.000 0.832 11 D CB 0.688 41.471 40.800 -0.029 0.000 1.135 11 D HN 0.405 nan 8.370 nan 0.000 0.484 12 I N 3.647 124.105 120.570 -0.186 0.000 2.436 12 I HA 0.441 4.612 4.170 0.001 0.000 0.289 12 I C 0.085 175.970 176.117 -0.387 0.000 1.010 12 I CA -0.850 60.209 61.300 -0.401 0.000 1.098 12 I CB 1.718 39.284 38.000 -0.723 0.000 1.266 12 I HN 0.199 nan 8.210 nan 0.000 0.434 13 R N 5.492 125.806 120.500 -0.309 0.000 2.514 13 R HA 0.484 4.824 4.340 0.001 0.000 0.301 13 R C -1.491 174.750 176.300 -0.099 0.000 0.962 13 R CA -0.675 55.352 56.100 -0.121 0.000 0.882 13 R CB 2.225 32.489 30.300 -0.060 0.000 1.143 13 R HN 0.530 nan 8.270 nan 0.000 0.452 14 W N 2.522 123.896 121.300 0.123 0.000 2.529 14 W HA 0.224 4.884 4.660 0.001 0.000 0.321 14 W C 0.365 176.944 176.519 0.100 0.000 1.047 14 W CA -0.555 56.877 57.345 0.145 0.000 1.216 14 W CB 2.163 31.666 29.460 0.072 0.000 1.357 14 W HN 0.619 nan 8.180 nan 0.000 0.489 15 T N -0.279 114.487 114.554 0.353 0.000 2.888 15 T HA 0.662 5.012 4.350 0.001 0.000 0.283 15 T C 0.499 175.239 174.700 0.067 0.000 1.013 15 T CA -0.742 61.455 62.100 0.162 0.000 0.938 15 T CB 0.690 69.654 68.868 0.160 0.000 1.298 15 T HN 0.445 nan 8.240 nan 0.000 0.580 16 A N -0.034 122.709 122.820 -0.130 0.000 2.587 16 A HA 0.364 4.685 4.320 0.001 0.000 0.233 16 A C 0.086 177.420 177.584 -0.415 0.000 1.049 16 A CA 0.080 51.831 52.037 -0.475 0.000 0.754 16 A CB -1.367 17.077 19.000 -0.925 0.000 0.977 16 A HN 1.288 nan 8.150 nan 0.000 0.509 17 Y N -0.786 119.556 120.300 0.069 0.000 4.929 17 Y HA -0.218 4.333 4.550 0.001 0.000 0.252 17 Y C 1.528 177.470 175.900 0.070 0.000 0.950 17 Y CA 1.236 59.369 58.100 0.055 0.000 1.935 17 Y CB -1.922 36.570 38.460 0.052 0.000 1.440 17 Y HN 2.399 nan 8.280 nan 0.000 0.567 18 G N -0.652 108.251 108.800 0.172 0.000 2.198 18 G HA2 -0.137 3.823 3.960 0.001 0.000 0.257 18 G HA3 -0.137 3.823 3.960 0.001 0.000 0.257 18 G C -0.161 174.946 174.900 0.345 0.000 1.042 18 G CA -0.100 45.127 45.100 0.212 0.000 0.791 18 G HN 0.746 nan 8.290 nan 0.000 0.502 19 V N 2.528 122.618 119.914 0.293 0.000 2.439 19 V HA 0.376 4.496 4.120 0.001 0.000 0.271 19 V C -0.985 175.155 176.094 0.077 0.000 1.040 19 V CA -0.930 61.469 62.300 0.164 0.000 1.002 19 V CB 1.181 33.069 31.823 0.107 0.000 1.000 19 V HN 0.351 nan 8.190 nan 0.000 0.477 20 P HA 0.312 nan 4.420 nan 0.000 0.284 20 P C -0.961 176.050 177.300 -0.482 0.000 1.253 20 P CA -0.340 62.521 63.100 -0.398 0.000 0.800 20 P CB 0.844 32.332 31.700 -0.352 0.000 0.961 21 H N 3.121 122.026 119.070 -0.275 0.000 2.762 21 H HA 0.385 4.942 4.556 0.001 0.000 0.310 21 H C -0.222 174.987 175.328 -0.198 0.000 1.004 21 H CA -0.561 55.390 56.048 -0.162 0.000 1.267 21 H CB 0.841 30.538 29.762 -0.107 0.000 1.437 21 H HN 0.280 nan 8.280 nan 0.000 0.498 22 I N 2.914 123.438 120.570 -0.076 0.000 2.336 22 I HA 0.264 4.434 4.170 0.001 0.000 0.292 22 I C 0.425 176.526 176.117 -0.025 0.000 0.991 22 I CA -0.185 61.067 61.300 -0.080 0.000 1.227 22 I CB 1.365 39.325 38.000 -0.067 0.000 1.366 22 I HN 0.289 nan 8.210 nan 0.000 0.466 23 R N 5.046 125.531 120.500 -0.025 0.000 2.476 23 R HA 0.890 5.231 4.340 0.001 0.000 0.305 23 R C -1.445 174.858 176.300 0.006 0.000 0.965 23 R CA -0.449 55.649 56.100 -0.004 0.000 0.867 23 R CB 1.568 31.863 30.300 -0.008 0.000 1.176 23 R HN 0.822 nan 8.270 nan 0.000 0.447 24 A N 2.949 125.779 122.820 0.017 0.000 2.593 24 A HA 0.295 4.615 4.320 0.001 0.000 0.290 24 A C -0.323 177.273 177.584 0.020 0.000 1.126 24 A CA -0.830 51.223 52.037 0.026 0.000 0.695 24 A CB 1.545 20.572 19.000 0.045 0.000 1.290 24 A HN 0.855 nan 8.150 nan 0.000 0.414 25 K N -0.459 119.952 120.400 0.018 0.000 2.400 25 K HA 0.203 4.523 4.320 0.001 0.000 0.194 25 K C -0.369 176.239 176.600 0.014 0.000 1.033 25 K CA 1.171 57.465 56.287 0.012 0.000 1.021 25 K CB -0.060 32.444 32.500 0.007 0.000 0.808 25 K HN 0.704 nan 8.250 nan 0.000 0.505 26 D N -1.070 119.343 120.400 0.021 0.000 2.665 26 D HA 0.090 4.730 4.640 0.001 0.000 0.287 26 D C -0.099 176.223 176.300 0.037 0.000 1.266 26 D CA -0.787 53.227 54.000 0.023 0.000 0.830 26 D CB 0.814 41.623 40.800 0.016 0.000 1.356 26 D HN -0.171 nan 8.370 nan 0.000 0.437 27 E N -0.281 119.942 120.200 0.038 0.000 2.110 27 E HA -0.052 4.299 4.350 0.001 0.000 0.193 27 E C 1.821 178.471 176.600 0.082 0.000 0.988 27 E CA 1.364 57.797 56.400 0.056 0.000 0.804 27 E CB -0.034 29.693 29.700 0.046 0.000 0.745 27 E HN 0.357 nan 8.360 nan 0.000 0.458 28 R N -0.387 120.156 120.500 0.072 0.000 2.080 28 R HA -0.088 4.252 4.340 0.001 0.000 0.236 28 R C 2.494 178.857 176.300 0.104 0.000 1.137 28 R CA 1.384 57.535 56.100 0.086 0.000 0.943 28 R CB -0.743 29.584 30.300 0.044 0.000 0.846 28 R HN 0.286 nan 8.270 nan 0.000 0.431 29 G N 1.223 110.066 108.800 0.072 0.000 2.422 29 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 29 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 29 G C 1.364 176.355 174.900 0.151 0.000 1.146 29 G CA 0.414 45.576 45.100 0.103 0.000 0.769 29 G HN 0.159 nan 8.290 nan 0.000 0.547 30 L N 1.362 122.651 121.223 0.110 0.000 2.017 30 L HA 0.154 4.494 4.340 0.001 0.000 0.208 30 L C 2.870 179.819 176.870 0.132 0.000 1.073 30 L CA 2.342 57.241 54.840 0.098 0.000 0.745 30 L CB -0.917 41.186 42.059 0.073 0.000 0.894 30 L HN 0.169 nan 8.230 nan 0.000 0.432 31 G N -1.864 107.039 108.800 0.171 0.000 2.418 31 G HA2 -0.377 3.583 3.960 0.001 0.000 0.217 31 G HA3 -0.377 3.583 3.960 0.001 0.000 0.217 31 G C 1.534 176.570 174.900 0.226 0.000 1.158 31 G CA 0.957 46.195 45.100 0.229 0.000 0.771 31 G HN 0.484 nan 8.290 nan 0.000 0.545 32 Y N 1.988 122.343 120.300 0.091 0.000 2.081 32 Y HA -0.154 4.396 4.550 0.001 0.000 0.280 32 Y C 2.817 178.755 175.900 0.064 0.000 1.163 32 Y CA 1.712 59.858 58.100 0.077 0.000 1.135 32 Y CB -0.700 37.795 38.460 0.058 0.000 0.970 32 Y HN 0.126 nan 8.280 nan 0.000 0.498 33 G N -0.117 108.727 108.800 0.072 0.000 2.418 33 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 33 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 33 G C 1.785 176.674 174.900 -0.018 0.000 1.158 33 G CA 1.268 46.350 45.100 -0.030 0.000 0.771 33 G HN 0.488 nan 8.290 nan 0.000 0.545 34 I N 1.245 121.817 120.570 0.003 0.000 2.142 34 I HA -0.102 4.068 4.170 0.001 0.000 0.240 34 I C 3.116 179.126 176.117 -0.177 0.000 1.078 34 I CA 1.164 62.459 61.300 -0.007 0.000 1.343 34 I CB -0.599 37.468 38.000 0.112 0.000 1.046 34 I HN 0.236 nan 8.210 nan 0.000 0.405 35 G N -0.245 108.295 108.800 -0.433 0.000 2.418 35 G HA2 -0.325 3.635 3.960 0.001 0.000 0.217 35 G HA3 -0.325 3.635 3.960 0.001 0.000 0.217 35 G C 1.665 176.444 174.900 -0.203 0.000 1.158 35 G CA 0.785 45.431 45.100 -0.757 0.000 0.771 35 G HN 0.364 nan 8.290 nan 0.000 0.545 36 Y N 1.894 122.052 120.300 -0.237 0.000 2.114 36 Y HA -0.022 4.529 4.550 0.001 0.000 0.284 36 Y C 2.981 178.802 175.900 -0.133 0.000 1.143 36 Y CA 1.779 59.773 58.100 -0.176 0.000 1.135 36 Y CB -0.361 37.963 38.460 -0.227 0.000 0.980 36 Y HN 0.249 nan 8.280 nan 0.000 0.499 37 A N -0.699 122.189 122.820 0.113 0.000 1.902 37 A HA -0.255 4.065 4.320 0.001 0.000 0.217 37 A C 2.140 179.707 177.584 -0.027 0.000 1.181 37 A CA 1.748 53.878 52.037 0.155 0.000 0.623 37 A CB -1.602 17.495 19.000 0.162 0.000 0.818 37 A HN 0.710 nan 8.150 nan 0.000 0.443 38 Y N 0.611 120.845 120.300 -0.110 0.000 2.181 38 Y HA -0.121 4.430 4.550 0.001 0.000 0.288 38 Y C 2.697 178.489 175.900 -0.179 0.000 1.146 38 Y CA 1.236 59.297 58.100 -0.065 0.000 1.164 38 Y CB -0.530 37.965 38.460 0.058 0.000 0.982 38 Y HN 0.316 nan 8.280 nan 0.000 0.515 39 A N 0.405 123.020 122.820 -0.341 0.000 1.908 39 A HA -0.244 4.076 4.320 0.001 0.000 0.218 39 A C 2.373 179.169 177.584 -1.314 0.000 1.181 39 A CA 1.838 53.408 52.037 -0.778 0.000 0.627 39 A CB -0.862 17.522 19.000 -1.027 0.000 0.818 39 A HN 0.538 nan 8.150 nan 0.000 0.445 40 R N -0.532 119.029 120.500 -1.565 0.000 2.117 40 R HA -0.186 4.154 4.340 0.001 0.000 0.243 40 R C 1.062 176.911 176.300 -0.753 0.000 1.143 40 R CA 2.022 57.197 56.100 -1.542 0.000 0.968 40 R CB -0.217 29.554 30.300 -0.882 0.000 0.863 40 R HN 0.516 nan 8.270 nan 0.000 0.444 41 D N -1.002 119.059 120.400 -0.565 0.000 2.277 41 D HA 0.011 4.652 4.640 0.001 0.000 0.209 41 D C 0.408 176.473 176.300 -0.392 0.000 0.970 41 D CA 0.699 54.468 54.000 -0.385 0.000 0.874 41 D CB 0.258 40.881 40.800 -0.295 0.000 0.982 41 D HN 0.205 nan 8.370 nan 0.000 0.504 42 N N -0.299 118.073 118.700 -0.546 0.000 2.390 42 N HA 0.182 4.923 4.740 0.001 0.000 0.259 42 N C 0.929 176.339 175.510 -0.166 0.000 1.395 42 N CA 0.021 52.802 53.050 -0.449 0.000 0.852 42 N CB 1.412 39.365 38.487 -0.889 0.000 1.371 42 N HN -0.071 nan 8.380 nan 0.000 0.491 43 A N 0.290 123.024 122.820 -0.143 0.000 1.892 43 A HA -0.197 4.124 4.320 0.001 0.000 0.218 43 A C 2.328 180.088 177.584 0.294 0.000 1.188 43 A CA 1.570 53.653 52.037 0.076 0.000 0.631 43 A CB -0.804 18.131 19.000 -0.107 0.000 0.822 43 A HN 0.449 nan 8.150 nan 0.000 0.447 44 c N -1.107 117.608 118.600 0.193 0.000 2.429 44 c HA -0.056 4.514 4.570 0.001 0.000 0.277 44 c C 2.573 176.854 174.090 0.317 0.000 1.262 44 c CA 0.918 57.439 56.329 0.320 0.000 1.733 44 c CB -1.639 41.026 42.510 0.258 0.000 2.010 44 c HN 0.715 nan 8.230 nan 0.000 0.483 45 L N 0.297 121.637 121.223 0.194 0.000 1.989 45 L HA -0.175 4.165 4.340 0.001 0.000 0.211 45 L C 2.487 179.475 176.870 0.196 0.000 1.071 45 L CA 1.692 56.624 54.840 0.152 0.000 0.749 45 L CB -0.450 41.684 42.059 0.126 0.000 0.890 45 L HN 0.256 nan 8.230 nan 0.000 0.431 46 L N 0.063 121.471 121.223 0.308 0.000 2.046 46 L HA -0.140 4.200 4.340 0.001 0.000 0.208 46 L C 2.645 179.616 176.870 0.169 0.000 1.077 46 L CA 1.912 56.908 54.840 0.261 0.000 0.747 46 L CB -0.729 41.542 42.059 0.353 0.000 0.896 46 L HN 0.342 nan 8.230 nan 0.000 0.432 47 A N -0.844 122.164 122.820 0.313 0.000 1.883 47 A HA -0.267 4.053 4.320 0.001 0.000 0.217 47 A C 2.173 179.875 177.584 0.197 0.000 1.186 47 A CA 1.996 54.231 52.037 0.330 0.000 0.624 47 A CB -0.639 18.700 19.000 0.564 0.000 0.822 47 A HN 0.567 nan 8.150 nan 0.000 0.444 48 E N -0.471 119.789 120.200 0.100 0.000 2.051 48 E HA -0.180 4.171 4.350 0.001 0.000 0.192 48 E C 2.003 178.550 176.600 -0.087 0.000 0.991 48 E CA 1.273 57.580 56.400 -0.155 0.000 0.799 48 E CB -0.108 29.451 29.700 -0.235 0.000 0.748 48 E HN 0.536 nan 8.360 nan 0.000 0.449 49 E N 0.359 120.534 120.200 -0.041 0.000 2.208 49 E HA -0.106 4.244 4.350 0.001 0.000 0.193 49 E C 2.110 178.650 176.600 -0.100 0.000 0.988 49 E CA 0.592 56.948 56.400 -0.073 0.000 0.828 49 E CB -0.036 29.635 29.700 -0.048 0.000 0.763 49 E HN 0.376 nan 8.360 nan 0.000 0.478 50 I N 0.393 120.925 120.570 -0.063 0.000 2.286 50 I HA -0.209 3.961 4.170 0.001 0.000 0.245 50 I C 2.344 178.435 176.117 -0.043 0.000 1.104 50 I CA 0.496 61.754 61.300 -0.069 0.000 1.397 50 I CB -0.157 37.810 38.000 -0.055 0.000 1.072 50 I HN -0.084 nan 8.210 nan 0.000 0.417 51 V N 0.739 120.643 119.914 -0.015 0.000 2.282 51 V HA -0.350 3.770 4.120 0.001 0.000 0.249 51 V C 2.519 178.624 176.094 0.019 0.000 1.057 51 V CA 2.637 64.950 62.300 0.021 0.000 1.032 51 V CB -0.991 30.814 31.823 -0.029 0.000 0.645 51 V HN 0.487 nan 8.190 nan 0.000 0.447 52 T N 0.368 114.896 114.554 -0.042 0.000 2.652 52 T HA -0.213 4.137 4.350 0.001 0.000 0.267 52 T C 1.961 176.517 174.700 -0.240 0.000 1.039 52 T CA 1.831 63.874 62.100 -0.094 0.000 1.153 52 T CB -0.491 68.288 68.868 -0.149 0.000 0.863 52 T HN 0.594 nan 8.240 nan 0.000 0.428 53 A N 1.170 123.793 122.820 -0.329 0.000 2.067 53 A HA -0.004 4.316 4.320 0.001 0.000 0.219 53 A C 2.241 179.757 177.584 -0.114 0.000 1.158 53 A CA 0.953 52.749 52.037 -0.402 0.000 0.661 53 A CB -0.371 18.444 19.000 -0.309 0.000 0.801 53 A HN 0.405 nan 8.150 nan 0.000 0.452 54 R N -1.136 119.340 120.500 -0.041 0.000 2.299 54 R HA 0.172 4.512 4.340 0.001 0.000 0.197 54 R C 1.093 177.441 176.300 0.079 0.000 0.971 54 R CA 0.456 56.570 56.100 0.024 0.000 1.030 54 R CB -0.117 30.207 30.300 0.039 0.000 0.932 54 R HN 0.605 nan 8.270 nan 0.000 0.477 55 G N 1.885 110.758 108.800 0.123 0.000 2.295 55 G HA2 -0.286 3.674 3.960 0.001 0.000 0.287 55 G HA3 -0.286 3.674 3.960 0.001 0.000 0.287 55 G C 0.080 175.054 174.900 0.124 0.000 1.055 55 G CA 0.347 45.548 45.100 0.169 0.000 0.922 55 G HN 0.474 nan 8.290 nan 0.000 0.503 56 E N -1.275 119.002 120.200 0.130 0.000 2.603 56 E HA 0.157 4.507 4.350 0.001 0.000 0.211 56 E C 2.281 178.982 176.600 0.169 0.000 0.995 56 E CA -0.568 55.911 56.400 0.131 0.000 0.990 56 E CB 0.269 30.086 29.700 0.195 0.000 1.036 56 E HN 0.509 nan 8.360 nan 0.000 0.475 57 R N 0.710 121.316 120.500 0.177 0.000 2.073 57 R HA -0.102 4.238 4.340 0.001 0.000 0.234 57 R C 2.255 178.669 176.300 0.191 0.000 1.134 57 R CA 1.467 57.716 56.100 0.248 0.000 0.952 57 R CB -0.269 30.178 30.300 0.246 0.000 0.850 57 R HN 0.075 nan 8.270 nan 0.000 0.433 58 A N 1.357 124.251 122.820 0.123 0.000 1.972 58 A HA -0.173 4.148 4.320 0.001 0.000 0.219 58 A C 2.174 179.762 177.584 0.007 0.000 1.169 58 A CA 1.190 53.276 52.037 0.082 0.000 0.635 58 A CB -0.478 18.561 19.000 0.064 0.000 0.810 58 A HN 0.237 nan 8.150 nan 0.000 0.446 59 R N -1.873 118.592 120.500 -0.059 0.000 2.075 59 R HA -0.154 4.187 4.340 0.001 0.000 0.232 59 R C 1.656 177.767 176.300 -0.316 0.000 1.126 59 R CA 1.873 57.853 56.100 -0.200 0.000 0.963 59 R CB -0.306 29.818 30.300 -0.294 0.000 0.858 59 R HN 0.581 nan 8.270 nan 0.000 0.435 60 Y N -1.550 118.557 120.300 -0.322 0.000 2.397 60 Y HA 0.042 4.592 4.550 0.001 0.000 0.292 60 Y C 1.087 176.623 175.900 -0.606 0.000 1.115 60 Y CA 0.772 58.505 58.100 -0.613 0.000 1.208 60 Y CB 0.417 38.161 38.460 -1.192 0.000 1.046 60 Y HN 0.023 nan 8.280 nan 0.000 0.552 61 F N -1.396 118.647 119.950 0.154 0.000 2.817 61 F HA 0.516 5.043 4.527 0.000 0.000 0.333 61 F C 1.203 177.035 175.800 0.054 0.000 1.085 61 F CA -0.013 58.037 58.000 0.084 0.000 1.170 61 F CB 0.211 39.224 39.000 0.021 0.000 1.066 61 F HN -0.055 nan 8.300 nan 0.000 0.564 62 G N 0.861 109.762 108.800 0.168 0.000 2.757 62 G HA2 -0.191 3.769 3.960 0.001 0.000 0.638 62 G HA3 -0.191 3.769 3.960 0.001 0.000 0.638 62 G C 0.750 175.713 174.900 0.105 0.000 1.344 62 G CA -0.129 45.036 45.100 0.108 0.000 0.855 62 G HN 0.435 nan 8.290 nan 0.000 0.537 63 S N -1.205 114.538 115.700 0.071 0.000 2.496 63 S HA 0.100 4.570 4.470 0.001 0.000 0.224 63 S C 1.505 176.137 174.600 0.054 0.000 0.996 63 S CA 1.489 59.725 58.200 0.060 0.000 0.927 63 S CB 0.176 63.402 63.200 0.043 0.000 0.774 63 S HN 0.697 nan 8.310 nan 0.000 0.524 64 E N 1.440 121.673 120.200 0.054 0.000 2.358 64 E HA 0.137 4.487 4.350 0.001 0.000 0.195 64 E C 1.235 177.853 176.600 0.030 0.000 1.010 64 E CA 0.288 56.711 56.400 0.038 0.000 0.856 64 E CB -0.074 29.646 29.700 0.034 0.000 0.795 64 E HN 0.664 nan 8.360 nan 0.000 0.504 65 G N 0.847 109.674 108.800 0.044 0.000 2.588 65 G HA2 0.326 4.286 3.960 0.001 0.000 0.281 65 G HA3 0.326 4.286 3.960 0.001 0.000 0.281 65 G C -0.330 174.573 174.900 0.005 0.000 1.236 65 G CA -0.424 44.681 45.100 0.010 0.000 0.969 65 G HN -0.084 nan 8.290 nan 0.000 0.504 66 K N -0.826 119.555 120.400 -0.032 0.000 2.444 66 K HA 0.507 4.828 4.320 0.001 0.000 0.252 66 K C 0.095 176.667 176.600 -0.047 0.000 0.993 66 K CA -0.621 55.653 56.287 -0.021 0.000 0.847 66 K CB 2.078 34.562 32.500 -0.027 0.000 1.340 66 K HN 0.654 nan 8.250 nan 0.000 0.446 67 S N -0.553 115.139 115.700 -0.015 0.000 2.634 67 S HA 0.026 4.496 4.470 0.001 0.000 0.261 67 S C 1.170 175.741 174.600 -0.050 0.000 1.271 67 S CA 0.022 58.205 58.200 -0.028 0.000 0.985 67 S CB 1.121 64.340 63.200 0.032 0.000 0.968 67 S HN 0.678 nan 8.310 nan 0.000 0.568 68 S N -0.199 115.466 115.700 -0.059 0.000 2.515 68 S HA 0.069 4.539 4.470 0.001 0.000 0.231 68 S C 1.534 176.118 174.600 -0.026 0.000 0.987 68 S CA 0.308 58.477 58.200 -0.052 0.000 0.936 68 S CB -0.837 62.330 63.200 -0.055 0.000 0.766 68 S HN 1.097 nan 8.310 nan 0.000 0.528 69 A N 1.041 123.857 122.820 -0.007 0.000 2.238 69 A HA 0.257 4.577 4.320 0.001 0.000 0.208 69 A C 0.774 178.352 177.584 -0.010 0.000 1.177 69 A CA 0.267 52.305 52.037 0.003 0.000 0.804 69 A CB -0.379 18.642 19.000 0.036 0.000 0.823 69 A HN 0.333 nan 8.150 nan 0.000 0.482 70 E N -1.442 118.748 120.200 -0.016 0.000 2.868 70 E HA -0.183 4.167 4.350 0.001 0.000 0.278 70 E C -0.445 176.145 176.600 -0.018 0.000 1.009 70 E CA 0.709 57.095 56.400 -0.023 0.000 0.856 70 E CB -2.401 27.281 29.700 -0.029 0.000 1.428 70 E HN 0.674 nan 8.360 nan 0.000 0.423 71 L N 0.962 122.185 121.223 -0.001 0.000 2.350 71 L HA 0.263 4.603 4.340 0.001 0.000 0.275 71 L C 0.869 177.751 176.870 0.019 0.000 1.099 71 L CA -0.730 54.113 54.840 0.004 0.000 0.808 71 L CB 0.516 42.589 42.059 0.022 0.000 1.149 71 L HN -0.210 nan 8.230 nan 0.000 0.442 72 D N 1.732 122.140 120.400 0.014 0.000 2.506 72 D HA -0.056 4.585 4.640 0.001 0.000 0.234 72 D C 0.983 177.318 176.300 0.057 0.000 1.143 72 D CA 0.203 54.219 54.000 0.027 0.000 0.871 72 D CB 0.576 41.388 40.800 0.020 0.000 1.190 72 D HN 0.400 nan 8.370 nan 0.000 0.459 73 N N 1.150 119.891 118.700 0.069 0.000 2.061 73 N HA -0.162 4.578 4.740 0.001 0.000 0.193 73 N C 1.544 177.119 175.510 0.109 0.000 1.030 73 N CA 0.567 53.679 53.050 0.103 0.000 0.856 73 N CB -0.231 38.329 38.487 0.121 0.000 1.023 73 N HN 0.323 nan 8.380 nan 0.000 0.424 74 L N 1.406 122.679 121.223 0.083 0.000 2.005 74 L HA 0.030 4.370 4.340 0.001 0.000 0.207 74 L C -0.976 175.945 176.870 0.085 0.000 1.072 74 L CA 1.795 56.681 54.840 0.078 0.000 0.744 74 L CB -1.641 40.451 42.059 0.055 0.000 0.895 74 L HN 0.056 nan 8.230 nan 0.000 0.433 75 P HA -0.150 nan 4.420 nan 0.000 0.215 75 P C 2.087 179.455 177.300 0.113 0.000 1.153 75 P CA 1.713 64.852 63.100 0.065 0.000 0.853 75 P CB -0.034 31.681 31.700 0.025 0.000 0.788 76 S N -0.788 114.995 115.700 0.139 0.000 2.359 76 S HA -0.201 4.269 4.470 0.001 0.000 0.224 76 S C 1.688 176.497 174.600 0.348 0.000 1.035 76 S CA 1.847 60.199 58.200 0.253 0.000 1.018 76 S CB -1.180 62.178 63.200 0.262 0.000 0.876 76 S HN 0.040 nan 8.310 nan 0.000 0.448 77 D N 1.058 121.609 120.400 0.253 0.000 2.123 77 D HA -0.055 4.585 4.640 0.001 0.000 0.196 77 D C 1.886 178.305 176.300 0.199 0.000 0.992 77 D CA 1.149 55.287 54.000 0.230 0.000 0.833 77 D CB -0.455 40.437 40.800 0.153 0.000 0.954 77 D HN 0.459 nan 8.370 nan 0.000 0.455 78 I N 0.140 120.806 120.570 0.161 0.000 2.163 78 I HA -0.269 3.901 4.170 0.001 0.000 0.243 78 I C 2.222 178.439 176.117 0.167 0.000 1.085 78 I CA 0.751 62.133 61.300 0.137 0.000 1.347 78 I CB -0.216 37.842 38.000 0.097 0.000 1.044 78 I HN -0.083 nan 8.210 nan 0.000 0.408 79 F N 1.029 120.981 119.950 0.004 0.000 2.095 79 F HA -0.296 4.231 4.527 0.000 0.000 0.298 79 F C 2.262 178.026 175.800 -0.060 0.000 1.104 79 F CA 1.749 59.699 58.000 -0.083 0.000 1.232 79 F CB -0.567 38.259 39.000 -0.290 0.000 0.987 79 F HN -0.007 nan 8.300 nan 0.000 0.475 80 Y N 0.029 120.375 120.300 0.078 0.000 2.314 80 Y HA 0.052 4.603 4.550 0.000 0.000 0.293 80 Y C 2.541 178.403 175.900 -0.063 0.000 1.129 80 Y CA 0.871 58.936 58.100 -0.059 0.000 1.201 80 Y CB -1.286 37.212 38.460 0.063 0.000 0.999 80 Y HN 0.156 nan 8.280 nan 0.000 0.541 81 A N -0.616 122.279 122.820 0.126 0.000 1.933 81 A HA -0.237 4.084 4.320 0.001 0.000 0.218 81 A C 2.014 179.616 177.584 0.030 0.000 1.175 81 A CA 1.582 53.663 52.037 0.073 0.000 0.628 81 A CB -1.267 17.787 19.000 0.090 0.000 0.814 81 A HN 0.723 nan 8.150 nan 0.000 0.444 82 W N 0.151 121.365 121.300 -0.143 0.000 2.407 82 W HA -0.056 4.604 4.660 0.001 0.000 0.305 82 W C 1.681 178.062 176.519 -0.230 0.000 1.196 82 W CA 1.509 58.753 57.345 -0.168 0.000 1.311 82 W CB -0.306 29.052 29.460 -0.170 0.000 1.135 82 W HN 0.268 nan 8.180 nan 0.000 0.514 83 L N 1.690 122.679 121.223 -0.390 0.000 2.027 83 L HA -0.080 4.261 4.340 0.001 0.000 0.206 83 L C 1.000 177.613 176.870 -0.429 0.000 1.074 83 L CA 1.964 56.435 54.840 -0.614 0.000 0.745 83 L CB -0.878 40.852 42.059 -0.548 0.000 0.898 83 L HN -0.095 nan 8.230 nan 0.000 0.433 84 N N 0.583 119.143 118.700 -0.234 0.000 2.558 84 N HA 0.108 4.849 4.740 0.001 0.000 0.281 84 N C -0.506 174.920 175.510 -0.140 0.000 1.219 84 N CA -0.033 52.923 53.050 -0.157 0.000 0.942 84 N CB 0.104 38.549 38.487 -0.070 0.000 1.241 84 N HN 0.548 nan 8.380 nan 0.000 0.511 85 Q N 0.365 120.045 119.800 -0.200 0.000 2.386 85 Q HA 0.014 4.354 4.340 0.001 0.000 0.282 85 Q C -1.236 174.700 176.000 -0.107 0.000 1.050 85 Q CA -1.077 54.637 55.803 -0.149 0.000 0.918 85 Q CB 0.678 29.298 28.738 -0.198 0.000 1.266 85 Q HN 0.120 nan 8.270 nan 0.000 0.423 86 P HA -0.203 nan 4.420 nan 0.000 0.215 86 P C 0.296 177.573 177.300 -0.037 0.000 1.153 86 P CA 1.363 64.433 63.100 -0.049 0.000 0.853 86 P CB 0.307 31.985 31.700 -0.037 0.000 0.788 87 E N -0.304 119.869 120.200 -0.045 0.000 2.077 87 E HA -0.132 4.219 4.350 0.001 0.000 0.193 87 E C 2.150 178.736 176.600 -0.023 0.000 0.989 87 E CA 1.496 57.879 56.400 -0.029 0.000 0.800 87 E CB -1.060 28.617 29.700 -0.038 0.000 0.746 87 E HN 0.156 nan 8.360 nan 0.000 0.452 88 A N 0.772 123.553 122.820 -0.065 0.000 1.902 88 A HA -0.144 4.176 4.320 0.001 0.000 0.217 88 A C 2.186 179.784 177.584 0.023 0.000 1.181 88 A CA 1.115 53.118 52.037 -0.056 0.000 0.623 88 A CB -0.652 18.250 19.000 -0.163 0.000 0.818 88 A HN 0.176 nan 8.150 nan 0.000 0.443 89 L N -1.086 120.136 121.223 -0.002 0.000 2.046 89 L HA -0.251 4.089 4.340 0.001 0.000 0.208 89 L C 2.898 179.861 176.870 0.156 0.000 1.077 89 L CA 1.648 56.517 54.840 0.049 0.000 0.747 89 L CB -0.715 41.331 42.059 -0.022 0.000 0.896 89 L HN 0.486 nan 8.230 nan 0.000 0.432 90 Q N -0.155 119.707 119.800 0.103 0.000 2.050 90 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 90 Q C 2.450 178.563 176.000 0.189 0.000 0.980 90 Q CA 1.775 57.664 55.803 0.144 0.000 0.840 90 Q CB -0.283 28.500 28.738 0.076 0.000 0.898 90 Q HN 0.546 nan 8.270 nan 0.000 0.424 91 A N 0.213 123.112 122.820 0.132 0.000 1.933 91 A HA -0.194 4.126 4.320 0.001 0.000 0.218 91 A C 1.867 179.525 177.584 0.123 0.000 1.175 91 A CA 1.090 53.187 52.037 0.099 0.000 0.628 91 A CB -0.769 18.266 19.000 0.059 0.000 0.814 91 A HN 0.442 nan 8.150 nan 0.000 0.444 92 F N -0.673 119.310 119.950 0.056 0.000 2.102 92 F HA -0.192 4.335 4.527 0.001 0.000 0.298 92 F C 2.250 178.117 175.800 0.111 0.000 1.105 92 F CA 1.941 59.978 58.000 0.061 0.000 1.239 92 F CB -0.324 38.709 39.000 0.054 0.000 0.991 92 F HN 0.551 nan 8.300 nan 0.000 0.474 93 W N 1.090 122.495 121.300 0.175 0.000 2.335 93 W HA -0.241 4.420 4.660 0.001 0.000 0.311 93 W C 2.050 178.557 176.519 -0.020 0.000 1.213 93 W CA 1.536 58.928 57.345 0.078 0.000 1.274 93 W CB -0.406 29.102 29.460 0.080 0.000 1.148 93 W HN 0.101 nan 8.180 nan 0.000 0.498 94 Q N 0.246 120.071 119.800 0.042 0.000 2.170 94 Q HA -0.145 4.195 4.340 0.001 0.000 0.203 94 Q C 2.229 178.112 176.000 -0.196 0.000 0.976 94 Q CA 1.767 57.516 55.803 -0.091 0.000 0.858 94 Q CB -0.833 27.913 28.738 0.013 0.000 0.907 94 Q HN 0.382 nan 8.270 nan 0.000 0.433 95 A N 0.382 123.071 122.820 -0.218 0.000 2.208 95 A HA -0.030 4.290 4.320 0.001 0.000 0.209 95 A C 0.696 178.078 177.584 -0.336 0.000 1.161 95 A CA 0.144 52.023 52.037 -0.264 0.000 0.782 95 A CB 0.154 18.981 19.000 -0.288 0.000 0.816 95 A HN 0.109 nan 8.150 nan 0.000 0.477 96 Q N 1.265 120.816 119.800 -0.414 0.000 2.293 96 Q HA 0.295 4.635 4.340 0.001 0.000 0.251 96 Q C 0.407 176.193 176.000 -0.356 0.000 0.930 96 Q CA 0.169 55.724 55.803 -0.413 0.000 0.893 96 Q CB 0.817 29.260 28.738 -0.492 0.000 1.215 96 Q HN 0.505 nan 8.270 nan 0.000 0.425 97 T N -0.769 113.633 114.554 -0.254 0.000 2.856 97 T HA 0.140 4.491 4.350 0.001 0.000 0.306 97 T C -1.690 172.887 174.700 -0.205 0.000 1.062 97 T CA -1.299 60.685 62.100 -0.193 0.000 1.083 97 T CB 0.388 69.178 68.868 -0.130 0.000 0.984 97 T HN 0.248 nan 8.240 nan 0.000 0.542 98 P HA -0.055 nan 4.420 nan 0.000 0.216 98 P C 1.730 178.978 177.300 -0.087 0.000 1.150 98 P CA 1.539 64.563 63.100 -0.126 0.000 0.837 98 P CB -0.345 31.307 31.700 -0.081 0.000 0.786 99 A N -0.667 122.113 122.820 -0.067 0.000 1.908 99 A HA -0.177 4.143 4.320 0.001 0.000 0.218 99 A C 2.348 179.916 177.584 -0.026 0.000 1.181 99 A CA 1.988 54.004 52.037 -0.034 0.000 0.627 99 A CB -1.684 17.299 19.000 -0.028 0.000 0.818 99 A HN 0.058 nan 8.150 nan 0.000 0.445 100 V N -0.230 119.648 119.914 -0.060 0.000 2.379 100 V HA -0.215 3.905 4.120 0.001 0.000 0.245 100 V C 2.589 178.671 176.094 -0.019 0.000 1.044 100 V CA 1.995 64.272 62.300 -0.038 0.000 1.036 100 V CB -0.792 30.993 31.823 -0.064 0.000 0.664 100 V HN 0.518 nan 8.190 nan 0.000 0.453 101 R N -0.200 120.219 120.500 -0.135 0.000 2.091 101 R HA -0.239 4.101 4.340 0.001 0.000 0.238 101 R C 2.403 178.794 176.300 0.151 0.000 1.136 101 R CA 1.904 57.936 56.100 -0.114 0.000 0.959 101 R CB -0.347 29.713 30.300 -0.399 0.000 0.856 101 R HN 0.597 nan 8.270 nan 0.000 0.437 102 Q N 0.377 120.223 119.800 0.077 0.000 2.079 102 Q HA -0.090 4.250 4.340 0.001 0.000 0.200 102 Q C 2.260 178.341 176.000 0.134 0.000 0.974 102 Q CA 1.094 56.961 55.803 0.106 0.000 0.840 102 Q CB -0.061 28.712 28.738 0.058 0.000 0.898 102 Q HN 0.336 nan 8.270 nan 0.000 0.430 103 L N 0.203 121.496 121.223 0.117 0.000 2.012 103 L HA -0.246 4.094 4.340 0.001 0.000 0.210 103 L C 2.243 179.235 176.870 0.202 0.000 1.073 103 L CA 1.157 56.083 54.840 0.143 0.000 0.748 103 L CB -0.384 41.737 42.059 0.103 0.000 0.891 103 L HN 0.283 nan 8.230 nan 0.000 0.431 104 L N -0.871 120.474 121.223 0.204 0.000 2.072 104 L HA -0.167 4.174 4.340 0.001 0.000 0.205 104 L C 2.496 179.522 176.870 0.260 0.000 1.079 104 L CA 1.088 56.063 54.840 0.225 0.000 0.752 104 L CB -0.459 41.768 42.059 0.279 0.000 0.906 104 L HN 0.230 nan 8.230 nan 0.000 0.436 105 E N 0.205 120.567 120.200 0.270 0.000 2.085 105 E HA -0.200 4.151 4.350 0.001 0.000 0.194 105 E C 2.208 178.948 176.600 0.234 0.000 0.994 105 E CA 1.201 57.737 56.400 0.228 0.000 0.801 105 E CB -0.363 29.465 29.700 0.214 0.000 0.743 105 E HN 0.555 nan 8.360 nan 0.000 0.453 106 G N 0.386 109.331 108.800 0.242 0.000 2.421 106 G HA2 -0.314 3.647 3.960 0.001 0.000 0.216 106 G HA3 -0.314 3.647 3.960 0.001 0.000 0.216 106 G C 1.377 176.493 174.900 0.361 0.000 1.171 106 G CA 0.897 46.167 45.100 0.282 0.000 0.775 106 G HN 0.243 nan 8.290 nan 0.000 0.543 107 Y N 2.063 122.486 120.300 0.205 0.000 2.081 107 Y HA -0.130 4.420 4.550 0.001 0.000 0.280 107 Y C 3.009 179.043 175.900 0.224 0.000 1.163 107 Y CA 1.701 59.916 58.100 0.192 0.000 1.135 107 Y CB -0.575 37.957 38.460 0.120 0.000 0.970 107 Y HN 0.257 nan 8.280 nan 0.000 0.498 108 A N 0.280 123.381 122.820 0.467 0.000 1.883 108 A HA -0.180 4.140 4.320 0.001 0.000 0.217 108 A C 2.450 180.234 177.584 0.333 0.000 1.186 108 A CA 2.278 54.526 52.037 0.351 0.000 0.624 108 A CB -1.599 17.528 19.000 0.211 0.000 0.822 108 A HN 0.624 nan 8.150 nan 0.000 0.444 109 A N -0.679 122.337 122.820 0.326 0.000 1.902 109 A HA 0.103 4.423 4.320 0.001 0.000 0.217 109 A C 2.395 180.241 177.584 0.436 0.000 1.181 109 A CA 2.031 54.289 52.037 0.369 0.000 0.623 109 A CB -1.314 17.898 19.000 0.353 0.000 0.818 109 A HN 0.739 nan 8.150 nan 0.000 0.443 110 G N -1.645 107.367 108.800 0.353 0.000 2.394 110 G HA2 -0.141 3.819 3.960 0.001 0.000 0.215 110 G HA3 -0.141 3.819 3.960 0.001 0.000 0.215 110 G C 1.455 176.428 174.900 0.122 0.000 1.165 110 G CA 0.956 46.048 45.100 -0.014 0.000 0.784 110 G HN 0.452 nan 8.290 nan 0.000 0.535 111 F N 2.291 122.238 119.950 -0.005 0.000 2.095 111 F HA -0.139 4.388 4.527 0.000 0.000 0.298 111 F C 2.457 178.340 175.800 0.138 0.000 1.104 111 F CA 1.858 59.880 58.000 0.037 0.000 1.232 111 F CB -0.045 39.004 39.000 0.081 0.000 0.987 111 F HN 0.059 nan 8.300 nan 0.000 0.475 112 N N 0.243 119.174 118.700 0.384 0.000 2.244 112 N HA -0.168 4.572 4.740 0.001 0.000 0.183 112 N C 2.028 177.635 175.510 0.162 0.000 1.016 112 N CA 0.956 54.167 53.050 0.268 0.000 0.866 112 N CB -0.588 38.056 38.487 0.261 0.000 0.980 112 N HN 0.345 nan 8.380 nan 0.000 0.430 113 R N 0.055 120.677 120.500 0.202 0.000 2.073 113 R HA -0.124 4.217 4.340 0.001 0.000 0.234 113 R C 2.041 178.434 176.300 0.156 0.000 1.134 113 R CA 1.077 57.296 56.100 0.199 0.000 0.952 113 R CB -0.550 29.894 30.300 0.240 0.000 0.850 113 R HN 0.203 nan 8.270 nan 0.000 0.433 114 F N 1.572 121.519 119.950 -0.005 0.000 2.095 114 F HA -0.200 4.327 4.527 0.001 0.000 0.298 114 F C 2.015 177.683 175.800 -0.220 0.000 1.104 114 F CA 1.483 59.338 58.000 -0.241 0.000 1.232 114 F CB -0.311 38.284 39.000 -0.676 0.000 0.987 114 F HN 0.000 nan 8.300 nan 0.000 0.475 115 L N -0.012 121.086 121.223 -0.208 0.000 2.042 115 L HA -0.261 4.079 4.340 0.001 0.000 0.210 115 L C 2.682 179.424 176.870 -0.213 0.000 1.076 115 L CA 1.618 56.325 54.840 -0.222 0.000 0.749 115 L CB -0.745 41.276 42.059 -0.064 0.000 0.893 115 L HN 0.127 nan 8.230 nan 0.000 0.432 116 R N 0.017 120.444 120.500 -0.121 0.000 2.105 116 R HA -0.191 4.149 4.340 0.001 0.000 0.239 116 R C 1.971 178.181 176.300 -0.150 0.000 1.135 116 R CA 1.517 57.563 56.100 -0.090 0.000 0.967 116 R CB -0.180 30.109 30.300 -0.018 0.000 0.861 116 R HN 0.500 nan 8.270 nan 0.000 0.442 117 E N 0.064 120.124 120.200 -0.233 0.000 2.400 117 E HA 0.107 4.457 4.350 0.001 0.000 0.195 117 E C 0.048 176.414 176.600 -0.390 0.000 1.012 117 E CA -0.129 56.119 56.400 -0.254 0.000 0.875 117 E CB 0.388 29.980 29.700 -0.179 0.000 0.859 117 E HN 0.232 nan 8.360 nan 0.000 0.498 118 A N 2.449 124.905 122.820 -0.606 0.000 2.546 118 A HA -0.023 4.297 4.320 0.001 0.000 0.243 118 A C 0.356 177.754 177.584 -0.311 0.000 1.063 118 A CA 0.361 52.017 52.037 -0.636 0.000 0.757 118 A CB 0.066 18.667 19.000 -0.665 0.000 0.991 118 A HN 0.213 nan 8.150 nan 0.000 0.503 119 D N 0.897 121.159 120.400 -0.229 0.000 2.469 119 D HA 0.324 4.964 4.640 0.001 0.000 0.215 119 D C 0.893 177.132 176.300 -0.102 0.000 1.154 119 D CA 0.698 54.614 54.000 -0.140 0.000 0.832 119 D CB -0.122 40.612 40.800 -0.110 0.000 1.008 119 D HN 1.330 nan 8.370 nan 0.000 0.506 120 G N 1.003 109.744 108.800 -0.098 0.000 2.195 120 G HA2 -0.375 3.586 3.960 0.001 0.000 0.224 120 G HA3 -0.375 3.586 3.960 0.001 0.000 0.224 120 G C 1.115 175.992 174.900 -0.037 0.000 0.990 120 G CA 0.453 45.517 45.100 -0.059 0.000 0.639 120 G HN 0.415 nan 8.290 nan 0.000 0.514 121 K N 1.215 121.592 120.400 -0.038 0.000 2.059 121 K HA -0.089 4.232 4.320 0.001 0.000 0.212 121 K C 2.165 178.754 176.600 -0.019 0.000 1.050 121 K CA 2.768 59.038 56.287 -0.028 0.000 0.927 121 K CB -0.356 32.126 32.500 -0.030 0.000 0.714 121 K HN 0.865 nan 8.250 nan 0.000 0.447 122 T N -3.502 111.059 114.554 0.011 0.000 3.393 122 T HA 0.280 4.630 4.350 0.001 0.000 0.298 122 T C -0.555 174.145 174.700 -0.001 0.000 1.004 122 T CA -0.690 61.402 62.100 -0.013 0.000 0.956 122 T CB 0.335 69.169 68.868 -0.056 0.000 1.182 122 T HN -0.040 nan 8.240 nan 0.000 0.497 123 T N 1.084 115.648 114.554 0.016 0.000 3.008 123 T HA 0.348 4.698 4.350 0.001 0.000 0.328 123 T C 0.775 175.470 174.700 -0.009 0.000 1.020 123 T CA -0.554 61.556 62.100 0.017 0.000 1.043 123 T CB 1.525 70.424 68.868 0.052 0.000 1.010 123 T HN 0.063 nan 8.240 nan 0.000 0.466 124 S N 1.000 116.700 115.700 0.001 0.000 2.489 124 S HA -0.055 4.415 4.470 0.001 0.000 0.228 124 S C 2.029 176.626 174.600 -0.006 0.000 0.995 124 S CA 0.419 58.621 58.200 0.003 0.000 0.934 124 S CB -0.233 62.980 63.200 0.022 0.000 0.771 124 S HN 0.999 nan 8.310 nan 0.000 0.522 125 c N 0.709 119.292 118.600 -0.027 0.000 2.688 125 c HA 0.560 5.130 4.570 0.001 0.000 0.297 125 c C 0.517 174.468 174.090 -0.231 0.000 1.308 125 c CA -1.416 54.838 56.329 -0.125 0.000 1.726 125 c CB -2.143 40.270 42.510 -0.161 0.000 1.982 125 c HN 0.326 nan 8.230 nan 0.000 0.604 126 L N 2.760 123.898 121.223 -0.142 0.000 2.615 126 L HA 0.415 4.755 4.340 0.001 0.000 0.284 126 L C 1.405 178.179 176.870 -0.161 0.000 1.237 126 L CA 2.661 57.413 54.840 -0.147 0.000 0.905 126 L CB 0.168 42.164 42.059 -0.104 0.000 1.149 126 L HN 0.823 nan 8.230 nan 0.000 0.499 127 G N 1.873 110.567 108.800 -0.177 0.000 2.195 127 G HA2 -0.228 3.732 3.960 0.001 0.000 0.246 127 G HA3 -0.228 3.732 3.960 0.001 0.000 0.246 127 G C 0.304 175.081 174.900 -0.204 0.000 0.984 127 G CA 0.019 45.028 45.100 -0.153 0.000 0.633 127 G HN 0.607 nan 8.290 nan 0.000 0.525 128 Q N 0.606 120.186 119.800 -0.366 0.000 2.332 128 Q HA 0.273 4.614 4.340 0.001 0.000 0.263 128 Q C -0.911 174.794 176.000 -0.491 0.000 0.979 128 Q CA -1.091 54.383 55.803 -0.548 0.000 0.885 128 Q CB 1.345 29.341 28.738 -1.237 0.000 1.218 128 Q HN 0.319 nan 8.270 nan 0.000 0.405 129 P HA -0.132 nan 4.420 nan 0.000 0.222 129 P C 0.815 178.109 177.300 -0.010 0.000 1.147 129 P CA 1.328 64.415 63.100 -0.021 0.000 0.790 129 P CB -0.073 31.744 31.700 0.194 0.000 0.780 130 W N -0.884 120.302 121.300 -0.190 0.000 3.047 130 W HA 0.272 4.932 4.660 0.000 0.000 0.250 130 W C 0.028 176.450 176.519 -0.162 0.000 1.314 130 W CA -0.509 56.533 57.345 -0.506 0.000 1.540 130 W CB -0.946 27.921 29.460 -0.989 0.000 1.127 130 W HN -0.168 nan 8.180 nan 0.000 0.679 131 L N 4.494 125.526 121.223 -0.319 0.000 2.312 131 L HA 0.307 4.647 4.340 0.001 0.000 0.287 131 L C 0.265 177.129 176.870 -0.010 0.000 1.091 131 L CA -0.461 54.298 54.840 -0.135 0.000 0.846 131 L CB -0.287 41.581 42.059 -0.319 0.000 1.219 131 L HN 0.129 nan 8.230 nan 0.000 0.439 132 R N 3.999 124.569 120.500 0.117 0.000 2.764 132 R HA 0.884 5.224 4.340 0.001 0.000 0.270 132 R C -0.858 175.557 176.300 0.191 0.000 1.014 132 R CA -0.754 55.417 56.100 0.119 0.000 0.904 132 R CB 0.679 31.043 30.300 0.105 0.000 1.236 132 R HN 0.472 nan 8.270 nan 0.000 0.466 133 A N 1.952 124.868 122.820 0.159 0.000 2.531 133 A HA 0.318 4.639 4.320 0.001 0.000 0.236 133 A C 0.588 178.271 177.584 0.165 0.000 1.062 133 A CA -0.321 51.830 52.037 0.191 0.000 0.760 133 A CB -0.302 18.779 19.000 0.135 0.000 0.995 133 A HN 0.676 nan 8.150 nan 0.000 0.501 134 I N -0.836 119.842 120.570 0.180 0.000 2.822 134 I HA 0.859 5.029 4.170 0.001 0.000 0.312 134 I C 0.125 176.277 176.117 0.058 0.000 1.011 134 I CA -0.895 60.446 61.300 0.068 0.000 1.105 134 I CB 2.103 40.063 38.000 -0.066 0.000 1.291 134 I HN 0.662 nan 8.210 nan 0.000 0.474 135 A N 2.288 125.110 122.820 0.003 0.000 2.350 135 A HA 0.555 4.876 4.320 0.001 0.000 0.318 135 A C 0.958 178.508 177.584 -0.056 0.000 1.132 135 A CA 0.007 52.030 52.037 -0.022 0.000 0.811 135 A CB 1.040 20.008 19.000 -0.053 0.000 1.313 135 A HN 0.927 nan 8.150 nan 0.000 0.454 136 T N -1.535 112.962 114.554 -0.095 0.000 2.737 136 T HA -0.190 4.160 4.350 0.001 0.000 0.269 136 T C 0.926 175.529 174.700 -0.162 0.000 1.040 136 T CA 2.163 64.184 62.100 -0.131 0.000 1.142 136 T CB -0.504 68.205 68.868 -0.266 0.000 0.861 136 T HN 0.555 nan 8.240 nan 0.000 0.456 137 D N 1.688 121.966 120.400 -0.204 0.000 2.149 137 D HA -0.093 4.547 4.640 0.001 0.000 0.198 137 D C 1.963 178.194 176.300 -0.115 0.000 0.990 137 D CA 1.131 55.037 54.000 -0.158 0.000 0.839 137 D CB -0.447 40.264 40.800 -0.148 0.000 0.948 137 D HN 0.459 nan 8.370 nan 0.000 0.460 138 D N 0.001 120.339 120.400 -0.104 0.000 2.144 138 D HA -0.084 4.556 4.640 0.001 0.000 0.199 138 D C 2.340 178.557 176.300 -0.137 0.000 0.984 138 D CA 0.385 54.322 54.000 -0.106 0.000 0.834 138 D CB -0.147 40.597 40.800 -0.093 0.000 0.955 138 D HN 0.282 nan 8.370 nan 0.000 0.465 139 L N 0.396 121.535 121.223 -0.140 0.000 2.093 139 L HA -0.094 4.246 4.340 0.001 0.000 0.208 139 L C 2.563 179.347 176.870 -0.143 0.000 1.085 139 L CA 0.503 55.238 54.840 -0.176 0.000 0.755 139 L CB -0.375 41.572 42.059 -0.187 0.000 0.904 139 L HN 0.020 nan 8.230 nan 0.000 0.435 140 L N -0.548 120.613 121.223 -0.102 0.000 2.083 140 L HA -0.188 4.152 4.340 0.001 0.000 0.209 140 L C 2.827 179.547 176.870 -0.250 0.000 1.083 140 L CA 1.239 55.982 54.840 -0.161 0.000 0.752 140 L CB -0.560 41.460 42.059 -0.064 0.000 0.899 140 L HN 0.227 nan 8.230 nan 0.000 0.433 141 R N 0.162 120.555 120.500 -0.178 0.000 2.073 141 R HA -0.134 4.206 4.340 0.001 0.000 0.234 141 R C 2.339 178.540 176.300 -0.165 0.000 1.134 141 R CA 1.239 57.243 56.100 -0.159 0.000 0.952 141 R CB -0.421 29.806 30.300 -0.122 0.000 0.850 141 R HN 0.300 nan 8.270 nan 0.000 0.433 142 L N -0.157 120.963 121.223 -0.172 0.000 2.046 142 L HA -0.185 4.156 4.340 0.001 0.000 0.208 142 L C 2.383 179.166 176.870 -0.145 0.000 1.077 142 L CA 1.434 56.176 54.840 -0.164 0.000 0.747 142 L CB -0.702 41.251 42.059 -0.177 0.000 0.896 142 L HN 0.250 nan 8.230 nan 0.000 0.432 143 T N -0.611 113.837 114.554 -0.177 0.000 2.708 143 T HA -0.178 4.172 4.350 0.001 0.000 0.266 143 T C 2.025 176.619 174.700 -0.175 0.000 1.037 143 T CA 1.280 63.281 62.100 -0.165 0.000 1.146 143 T CB -0.167 68.591 68.868 -0.183 0.000 0.865 143 T HN 0.293 nan 8.240 nan 0.000 0.435 144 R N 0.526 120.861 120.500 -0.275 0.000 2.115 144 R HA 0.038 4.379 4.340 0.001 0.000 0.230 144 R C 2.666 178.959 176.300 -0.013 0.000 1.111 144 R CA 0.949 56.919 56.100 -0.216 0.000 0.976 144 R CB -0.224 29.885 30.300 -0.319 0.000 0.870 144 R HN 0.325 nan 8.270 nan 0.000 0.445 145 R N 1.318 121.839 120.500 0.034 0.000 2.083 145 R HA -0.128 4.212 4.340 0.001 0.000 0.237 145 R C 2.052 178.448 176.300 0.160 0.000 1.137 145 R CA 1.395 57.617 56.100 0.203 0.000 0.951 145 R CB -0.268 30.061 30.300 0.049 0.000 0.851 145 R HN 0.176 nan 8.270 nan 0.000 0.434 146 L N 0.474 121.731 121.223 0.056 0.000 2.056 146 L HA -0.150 4.191 4.340 0.001 0.000 0.207 146 L C 2.444 179.354 176.870 0.067 0.000 1.078 146 L CA 0.387 55.258 54.840 0.051 0.000 0.749 146 L CB -0.478 41.586 42.059 0.008 0.000 0.901 146 L HN 0.250 nan 8.230 nan 0.000 0.433 147 L N 0.356 121.611 121.223 0.053 0.000 2.043 147 L HA -0.171 4.169 4.340 0.001 0.000 0.212 147 L C 2.209 179.139 176.870 0.100 0.000 1.075 147 L CA 1.953 56.834 54.840 0.070 0.000 0.752 147 L CB -0.407 41.685 42.059 0.055 0.000 0.891 147 L HN 0.247 nan 8.230 nan 0.000 0.432 148 V N -3.875 116.120 119.914 0.136 0.000 3.633 148 V HA 0.131 4.252 4.120 0.001 0.000 0.283 148 V C 1.975 178.177 176.094 0.180 0.000 1.305 148 V CA 0.694 63.101 62.300 0.179 0.000 1.153 148 V CB -0.427 31.548 31.823 0.253 0.000 0.950 148 V HN 0.421 nan 8.190 nan 0.000 0.432 149 E N 2.663 122.949 120.200 0.143 0.000 2.333 149 E HA -0.011 4.340 4.350 0.001 0.000 0.198 149 E C 1.874 178.529 176.600 0.090 0.000 1.007 149 E CA 1.522 57.989 56.400 0.111 0.000 0.845 149 E CB -0.546 29.206 29.700 0.086 0.000 0.766 149 E HN 0.645 nan 8.360 nan 0.000 0.507 150 G N -1.411 107.447 108.800 0.097 0.000 3.337 150 G HA2 0.415 4.375 3.960 0.001 0.000 0.246 150 G HA3 0.415 4.375 3.960 0.001 0.000 0.246 150 G C 0.492 175.462 174.900 0.118 0.000 1.131 150 G CA 0.087 45.241 45.100 0.090 0.000 0.773 150 G HN 0.372 nan 8.290 nan 0.000 0.544 151 G N -0.606 108.284 108.800 0.150 0.000 3.418 151 G HA2 0.248 4.209 3.960 0.001 0.000 0.179 151 G HA3 0.248 4.209 3.960 0.001 0.000 0.179 151 G C 0.745 175.788 174.900 0.239 0.000 1.212 151 G CA 0.614 45.814 45.100 0.166 0.000 0.935 151 G HN 0.116 nan 8.290 nan 0.000 0.716 152 V N 1.833 121.878 119.914 0.219 0.000 2.568 152 V HA 0.018 4.138 4.120 0.001 0.000 0.253 152 V C 2.722 178.979 176.094 0.272 0.000 1.072 152 V CA 3.081 65.540 62.300 0.266 0.000 1.084 152 V CB -0.678 31.339 31.823 0.324 0.000 0.676 152 V HN 0.743 nan 8.190 nan 0.000 0.469 153 G N -1.013 107.946 108.800 0.265 0.000 2.450 153 G HA2 -0.283 3.678 3.960 0.001 0.000 0.220 153 G HA3 -0.283 3.678 3.960 0.001 0.000 0.220 153 G C 1.328 176.138 174.900 -0.150 0.000 1.130 153 G CA 0.828 45.940 45.100 0.019 0.000 0.760 153 G HN 0.626 nan 8.290 nan 0.000 0.557 154 Q N -0.874 118.936 119.800 0.016 0.000 2.482 154 Q HA 0.117 4.458 4.340 0.001 0.000 0.209 154 Q C 0.446 176.261 176.000 -0.308 0.000 0.961 154 Q CA 0.268 56.005 55.803 -0.110 0.000 0.945 154 Q CB 0.090 28.789 28.738 -0.065 0.000 1.012 154 Q HN 0.586 nan 8.270 nan 0.000 0.515 155 F N -1.172 118.656 119.950 -0.203 0.000 2.764 155 F HA 0.370 4.897 4.527 0.001 0.000 0.310 155 F C 1.409 177.011 175.800 -0.330 0.000 1.124 155 F CA -0.409 57.470 58.000 -0.201 0.000 1.252 155 F CB 0.185 39.112 39.000 -0.120 0.000 1.010 155 F HN -0.025 nan 8.300 nan 0.000 0.518 156 A N 0.073 122.608 122.820 -0.475 0.000 1.883 156 A HA -0.198 4.122 4.320 0.001 0.000 0.217 156 A C 2.140 179.530 177.584 -0.323 0.000 1.186 156 A CA 2.289 53.844 52.037 -0.804 0.000 0.624 156 A CB -0.485 17.763 19.000 -1.253 0.000 0.822 156 A HN 0.256 nan 8.150 nan 0.000 0.444 157 D N -0.080 120.181 120.400 -0.233 0.000 2.144 157 D HA -0.068 4.572 4.640 0.001 0.000 0.199 157 D C 2.232 178.480 176.300 -0.087 0.000 0.984 157 D CA 1.494 55.416 54.000 -0.129 0.000 0.834 157 D CB -0.388 40.341 40.800 -0.118 0.000 0.955 157 D HN 0.445 nan 8.370 nan 0.000 0.465 158 A N 1.050 123.827 122.820 -0.071 0.000 1.930 158 A HA -0.108 4.213 4.320 0.001 0.000 0.217 158 A C 2.279 179.853 177.584 -0.016 0.000 1.175 158 A CA 0.800 52.836 52.037 -0.002 0.000 0.627 158 A CB -0.729 18.346 19.000 0.125 0.000 0.815 158 A HN 0.279 nan 8.150 nan 0.000 0.443 159 L N -0.199 120.998 121.223 -0.043 0.000 2.017 159 L HA -0.125 4.215 4.340 0.001 0.000 0.208 159 L C 2.321 179.127 176.870 -0.106 0.000 1.073 159 L CA 1.602 56.377 54.840 -0.110 0.000 0.745 159 L CB -0.242 41.722 42.059 -0.158 0.000 0.894 159 L HN 0.190 nan 8.230 nan 0.000 0.432 160 V N 0.464 120.337 119.914 -0.069 0.000 2.407 160 V HA -0.267 3.853 4.120 0.001 0.000 0.248 160 V C 2.712 178.782 176.094 -0.040 0.000 1.055 160 V CA 1.645 63.919 62.300 -0.044 0.000 1.049 160 V CB -1.077 30.737 31.823 -0.016 0.000 0.662 160 V HN 0.608 nan 8.190 nan 0.000 0.455 161 A N -0.142 122.654 122.820 -0.040 0.000 2.168 161 A HA 0.340 4.661 4.320 0.001 0.000 0.215 161 A C 1.491 179.056 177.584 -0.031 0.000 1.152 161 A CA 0.767 52.786 52.037 -0.030 0.000 0.716 161 A CB -0.423 18.560 19.000 -0.028 0.000 0.794 161 A HN 0.551 nan 8.150 nan 0.000 0.465 162 A N 0.451 123.245 122.820 -0.042 0.000 2.410 162 A HA 0.597 4.918 4.320 0.001 0.000 0.292 162 A C 0.306 177.868 177.584 -0.037 0.000 1.232 162 A CA 0.482 52.494 52.037 -0.042 0.000 0.893 162 A CB -0.666 18.298 19.000 -0.060 0.000 1.131 162 A HN 1.258 nan 8.150 nan 0.000 0.530 163 A N 4.554 127.359 122.820 -0.026 0.000 2.449 163 A HA 0.834 5.154 4.320 0.001 0.000 0.302 163 A C -2.342 175.233 177.584 -0.016 0.000 1.048 163 A CA -1.310 50.715 52.037 -0.020 0.000 0.708 163 A CB 0.623 19.614 19.000 -0.015 0.000 1.274 163 A HN 0.735 nan 8.150 nan 0.000 0.410 164 P HA 0.392 nan 4.420 nan 0.000 0.270 164 P C -2.426 174.869 177.300 -0.008 0.000 1.223 164 P CA -0.551 62.543 63.100 -0.010 0.000 0.785 164 P CB -0.420 31.276 31.700 -0.008 0.000 0.923 165 P HA 0.168 nan 4.420 nan 0.000 0.272 165 P C 0.368 177.665 177.300 -0.005 0.000 1.230 165 P CA -0.109 62.987 63.100 -0.006 0.000 0.788 165 P CB 0.532 32.229 31.700 -0.005 0.000 0.949 166 G N -0.117 108.681 108.800 -0.004 0.000 2.882 166 G HA2 0.404 4.365 3.960 0.001 0.000 0.164 166 G HA3 0.404 4.365 3.960 0.001 0.000 0.164 166 G C 0.638 175.536 174.900 -0.003 0.000 1.429 166 G CA 0.082 45.180 45.100 -0.003 0.000 1.059 166 G HN 0.512 nan 8.290 nan 0.000 0.581 167 A N -0.339 122.480 122.820 -0.002 0.000 2.307 167 A HA 0.269 4.590 4.320 0.001 0.000 0.218 167 A C 1.122 178.705 177.584 -0.002 0.000 1.228 167 A CA 0.257 52.293 52.037 -0.002 0.000 0.857 167 A CB -0.587 18.412 19.000 -0.001 0.000 0.897 167 A HN 0.595 nan 8.150 nan 0.000 0.495 168 E N 0.326 120.524 120.200 -0.002 0.000 2.436 168 E HA 0.344 4.695 4.350 0.001 0.000 0.262 168 E C 0.136 176.735 176.600 -0.002 0.000 1.063 168 E CA 0.523 56.921 56.400 -0.003 0.000 0.944 168 E CB 0.226 29.924 29.700 -0.003 0.000 0.950 168 E HN 0.241 nan 8.360 nan 0.000 0.444 169 K N 0.000 120.399 120.400 -0.002 0.000 2.780 169 K HA 0.000 4.320 4.320 0.001 0.000 0.191 169 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 169 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543