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 3bqx_1_A DATA FIRST_RESID 3 DATA SEQUENCE LQQVAVITLG IGDLEASARF YGEGFGWAPV FRNPEIIFYQ XNGFVLATWL DATA SEQUENCE VQNLQEDVGV AVTSRPGSXA LAHNVRAETE VAPLXERLVA AGGQLLRPAD DATA SEQUENCE APPHGGLRGY VADPDGHIWE IAFNPVWPIG ADGSVTFAA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.853 176.870 -0.029 0.000 1.165 3 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 3 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 4 Q N 2.934 122.714 119.800 -0.033 0.000 2.513 4 Q HA 0.293 4.623 4.340 -0.016 0.000 0.227 4 Q C -0.729 175.248 176.000 -0.038 0.000 1.257 4 Q CA 0.100 55.879 55.803 -0.039 0.000 0.915 4 Q CB 0.546 29.256 28.738 -0.046 0.000 1.507 4 Q HN 0.338 nan 8.270 nan 0.000 0.543 5 Q N 1.780 121.558 119.800 -0.037 0.000 2.345 5 Q HA 0.452 4.783 4.340 -0.016 0.000 0.275 5 Q C -1.841 174.132 176.000 -0.045 0.000 1.063 5 Q CA -0.646 55.136 55.803 -0.034 0.000 0.819 5 Q CB 2.372 31.097 28.738 -0.021 0.000 1.356 5 Q HN 0.365 nan 8.270 nan 0.000 0.418 6 V N 2.883 122.762 119.914 -0.058 0.000 2.444 6 V HA 0.484 4.595 4.120 -0.016 0.000 0.294 6 V C 0.462 176.542 176.094 -0.023 0.000 1.022 6 V CA 0.217 62.469 62.300 -0.081 0.000 0.850 6 V CB 1.223 32.933 31.823 -0.187 0.000 0.992 6 V HN 0.960 nan 8.190 nan 0.000 0.426 7 A N 4.825 127.643 122.820 -0.002 0.000 1.943 7 A HA 0.472 4.783 4.320 -0.016 0.000 0.213 7 A C 0.558 178.187 177.584 0.075 0.000 1.181 7 A CA 0.610 52.665 52.037 0.030 0.000 0.653 7 A CB 0.389 19.378 19.000 -0.019 0.000 0.833 7 A HN 0.656 nan 8.150 nan 0.000 0.451 8 V N 0.187 120.133 119.914 0.054 0.000 2.851 8 V HA 0.378 4.489 4.120 -0.016 0.000 0.307 8 V C -1.189 174.956 176.094 0.085 0.000 1.129 8 V CA -0.433 61.927 62.300 0.100 0.000 0.932 8 V CB 1.939 33.771 31.823 0.016 0.000 1.024 8 V HN 0.297 nan 8.190 nan 0.000 0.426 9 I N 2.804 123.469 120.570 0.158 0.000 2.330 9 I HA 0.448 4.608 4.170 -0.016 0.000 0.289 9 I C -0.103 176.098 176.117 0.139 0.000 1.001 9 I CA -0.048 61.300 61.300 0.081 0.000 1.193 9 I CB 1.828 39.866 38.000 0.063 0.000 1.345 9 I HN 0.575 nan 8.210 nan 0.000 0.461 10 T N 7.526 122.150 114.554 0.117 0.000 2.770 10 T HA 0.558 4.898 4.350 -0.016 0.000 0.283 10 T C -0.186 174.582 174.700 0.114 0.000 0.988 10 T CA -0.440 61.763 62.100 0.171 0.000 0.957 10 T CB 0.947 69.960 68.868 0.242 0.000 0.930 10 T HN 0.273 nan 8.240 nan 0.000 0.443 11 L N 2.649 123.931 121.223 0.098 0.000 2.307 11 L HA 0.628 4.958 4.340 -0.016 0.000 0.284 11 L C 1.012 177.980 176.870 0.163 0.000 1.023 11 L CA -1.057 53.751 54.840 -0.054 0.000 0.810 11 L CB 1.383 43.294 42.059 -0.248 0.000 1.231 11 L HN 0.701 nan 8.230 nan 0.000 0.423 12 G N 3.911 112.845 108.800 0.223 0.000 2.370 12 G HA2 0.570 4.521 3.960 -0.016 0.000 0.272 12 G HA3 0.570 4.521 3.960 -0.016 0.000 0.272 12 G C -0.436 174.665 174.900 0.336 0.000 1.208 12 G CA -0.290 44.963 45.100 0.254 0.000 0.856 12 G HN 0.640 nan 8.290 nan 0.000 0.500 13 I N -0.198 120.524 120.570 0.252 0.000 3.108 13 I HA 0.852 5.012 4.170 -0.016 0.000 0.312 13 I C 0.844 177.045 176.117 0.139 0.000 1.095 13 I CA -1.354 60.083 61.300 0.229 0.000 1.000 13 I CB 2.312 40.476 38.000 0.273 0.000 1.229 13 I HN 0.446 nan 8.210 nan 0.000 0.454 14 G N 0.871 109.737 108.800 0.109 0.000 2.709 14 G HA2 0.128 4.079 3.960 -0.016 0.000 0.208 14 G HA3 0.128 4.079 3.960 -0.016 0.000 0.208 14 G C -0.453 174.491 174.900 0.073 0.000 1.129 14 G CA 0.434 45.576 45.100 0.070 0.000 0.793 14 G HN 0.730 nan 8.290 nan 0.000 0.524 15 D N -1.024 119.433 120.400 0.094 0.000 2.736 15 D HA 0.394 5.024 4.640 -0.016 0.000 0.243 15 D C 0.946 177.319 176.300 0.122 0.000 1.304 15 D CA -0.651 53.403 54.000 0.090 0.000 0.934 15 D CB 1.690 42.532 40.800 0.069 0.000 1.382 15 D HN -0.173 nan 8.370 nan 0.000 0.571 16 L N 2.954 124.248 121.223 0.118 0.000 2.046 16 L HA -0.031 4.299 4.340 -0.016 0.000 0.208 16 L C 2.146 179.100 176.870 0.140 0.000 1.077 16 L CA 1.636 56.559 54.840 0.138 0.000 0.747 16 L CB -0.420 41.700 42.059 0.102 0.000 0.896 16 L HN 0.665 nan 8.230 nan 0.000 0.432 17 E N -0.705 119.557 120.200 0.103 0.000 2.077 17 E HA -0.245 4.095 4.350 -0.016 0.000 0.193 17 E C 2.211 178.879 176.600 0.112 0.000 0.989 17 E CA 1.111 57.568 56.400 0.095 0.000 0.800 17 E CB -0.059 29.679 29.700 0.064 0.000 0.746 17 E HN 0.478 nan 8.360 nan 0.000 0.452 18 A N 0.300 123.184 122.820 0.106 0.000 1.902 18 A HA -0.173 4.137 4.320 -0.016 0.000 0.217 18 A C 2.311 179.990 177.584 0.158 0.000 1.181 18 A CA 1.822 53.921 52.037 0.103 0.000 0.623 18 A CB -0.755 18.290 19.000 0.075 0.000 0.818 18 A HN 0.319 nan 8.150 nan 0.000 0.443 19 S N -0.536 115.295 115.700 0.218 0.000 2.355 19 S HA 0.001 4.462 4.470 -0.016 0.000 0.222 19 S C 2.201 177.074 174.600 0.455 0.000 1.031 19 S CA 1.434 59.850 58.200 0.361 0.000 0.993 19 S CB -0.469 62.981 63.200 0.416 0.000 0.859 19 S HN 0.803 nan 8.310 nan 0.000 0.453 20 A N 1.840 124.876 122.820 0.359 0.000 1.972 20 A HA -0.107 4.204 4.320 -0.016 0.000 0.219 20 A C 2.178 179.915 177.584 0.254 0.000 1.169 20 A CA 1.651 53.903 52.037 0.358 0.000 0.635 20 A CB -0.697 18.443 19.000 0.235 0.000 0.810 20 A HN 0.618 nan 8.150 nan 0.000 0.446 21 R N -1.692 118.912 120.500 0.173 0.000 2.066 21 R HA -0.142 4.188 4.340 -0.016 0.000 0.232 21 R C 1.984 178.301 176.300 0.027 0.000 1.131 21 R CA 1.792 57.944 56.100 0.087 0.000 0.955 21 R CB -0.461 29.880 30.300 0.069 0.000 0.851 21 R HN 0.483 nan 8.270 nan 0.000 0.432 22 F N 0.513 120.386 119.950 -0.129 0.000 2.075 22 F HA -0.218 4.299 4.527 -0.016 0.000 0.297 22 F C 1.546 177.051 175.800 -0.491 0.000 1.113 22 F CA 1.621 59.408 58.000 -0.355 0.000 1.218 22 F CB -0.474 38.245 39.000 -0.467 0.000 0.984 22 F HN 0.013 nan 8.300 nan 0.000 0.472 23 Y N 0.005 120.280 120.300 -0.043 0.000 2.314 23 Y HA 0.071 4.612 4.550 -0.015 0.000 0.293 23 Y C 2.594 178.348 175.900 -0.244 0.000 1.129 23 Y CA 1.063 59.002 58.100 -0.269 0.000 1.201 23 Y CB -1.176 37.189 38.460 -0.157 0.000 0.999 23 Y HN 0.129 nan 8.280 nan 0.000 0.541 24 G N -0.404 108.436 108.800 0.068 0.000 2.439 24 G HA2 -0.117 3.834 3.960 -0.016 0.000 0.212 24 G HA3 -0.117 3.834 3.960 -0.016 0.000 0.212 24 G C 1.412 176.272 174.900 -0.066 0.000 1.199 24 G CA 0.494 45.641 45.100 0.078 0.000 0.807 24 G HN 0.354 nan 8.290 nan 0.000 0.537 25 E N 0.121 120.253 120.200 -0.113 0.000 2.230 25 E HA 0.079 4.419 4.350 -0.016 0.000 0.192 25 E C 2.571 178.997 176.600 -0.290 0.000 0.987 25 E CA 0.418 56.727 56.400 -0.152 0.000 0.841 25 E CB 0.096 29.734 29.700 -0.104 0.000 0.783 25 E HN 0.376 nan 8.360 nan 0.000 0.481 26 G N 0.438 108.948 108.800 -0.483 0.000 2.473 26 G HA2 -0.153 3.797 3.960 -0.016 0.000 0.212 26 G HA3 -0.153 3.797 3.960 -0.016 0.000 0.212 26 G C 1.170 175.541 174.900 -0.881 0.000 1.211 26 G CA -0.038 44.603 45.100 -0.765 0.000 0.813 26 G HN 0.120 nan 8.290 nan 0.000 0.541 27 F N 0.868 120.178 119.950 -1.067 0.000 2.512 27 F HA 0.251 4.770 4.527 -0.015 0.000 0.296 27 F C 2.155 177.452 175.800 -0.839 0.000 1.110 27 F CA 0.738 57.970 58.000 -1.279 0.000 1.446 27 F CB 0.580 38.096 39.000 -2.474 0.000 1.092 27 F HN 0.339 nan 8.300 nan 0.000 0.554 28 G N -0.560 108.042 108.800 -0.331 0.000 2.137 28 G HA2 -0.256 3.695 3.960 -0.016 0.000 0.237 28 G HA3 -0.256 3.695 3.960 -0.016 0.000 0.237 28 G C -0.262 174.760 174.900 0.204 0.000 1.002 28 G CA -0.407 44.663 45.100 -0.050 0.000 0.702 28 G HN 0.118 nan 8.290 nan 0.000 0.515 29 W N 0.091 121.407 121.300 0.026 0.000 2.375 29 W HA 0.797 5.448 4.660 -0.015 0.000 0.336 29 W C 0.361 176.995 176.519 0.191 0.000 1.160 29 W CA -1.134 56.243 57.345 0.053 0.000 1.266 29 W CB 1.231 30.633 29.460 -0.098 0.000 1.195 29 W HN 0.704 nan 8.180 nan 0.000 0.599 30 A N 3.698 126.788 122.820 0.449 0.000 2.342 30 A HA 0.815 5.125 4.320 -0.016 0.000 0.323 30 A C -2.479 175.294 177.584 0.316 0.000 1.125 30 A CA -1.585 50.651 52.037 0.333 0.000 0.785 30 A CB 0.838 19.946 19.000 0.181 0.000 1.221 30 A HN 0.317 nan 8.150 nan 0.000 0.463 31 P HA 0.242 nan 4.420 nan 0.000 0.274 31 P C 0.592 177.870 177.300 -0.038 0.000 1.231 31 P CA -0.284 62.714 63.100 -0.170 0.000 0.790 31 P CB 1.213 32.736 31.700 -0.294 0.000 0.951 32 V N 1.872 121.779 119.914 -0.012 0.000 3.431 32 V HA 0.343 4.453 4.120 -0.016 0.000 0.253 32 V C -0.246 175.935 176.094 0.144 0.000 1.184 32 V CA 0.512 62.849 62.300 0.060 0.000 1.104 32 V CB -0.479 31.382 31.823 0.063 0.000 0.799 32 V HN 0.443 nan 8.190 nan 0.000 0.462 33 F N 0.891 120.828 119.950 -0.021 0.000 2.608 33 F HA 0.732 5.249 4.527 -0.016 0.000 0.309 33 F C -0.647 175.072 175.800 -0.135 0.000 1.103 33 F CA -0.891 57.103 58.000 -0.010 0.000 0.954 33 F CB 1.307 40.409 39.000 0.170 0.000 1.267 33 F HN -0.032 nan 8.300 nan 0.000 0.444 34 R N 4.354 124.221 120.500 -1.055 0.000 2.561 34 R HA 0.490 4.820 4.340 -0.016 0.000 0.266 34 R C -2.099 173.736 176.300 -0.774 0.000 1.091 34 R CA -0.561 55.129 56.100 -0.685 0.000 0.927 34 R CB 1.461 31.554 30.300 -0.345 0.000 1.240 34 R HN 0.917 nan 8.270 nan 0.000 0.449 35 N N 2.831 121.294 118.700 -0.395 0.000 2.972 35 N HA 0.476 5.206 4.740 -0.016 0.000 0.262 35 N C -2.603 172.869 175.510 -0.063 0.000 1.478 35 N CA -1.705 51.224 53.050 -0.202 0.000 0.841 35 N CB 1.114 39.563 38.487 -0.063 0.000 1.512 35 N HN 0.207 nan 8.380 nan 0.000 0.548 36 P HA -0.099 nan 4.420 nan 0.000 0.224 36 P C 0.221 177.562 177.300 0.069 0.000 1.142 36 P CA 1.428 64.544 63.100 0.025 0.000 0.778 36 P CB 0.172 31.890 31.700 0.030 0.000 0.764 37 E N -2.368 117.896 120.200 0.107 0.000 2.541 37 E HA 0.203 4.544 4.350 -0.016 0.000 0.219 37 E C 0.463 177.223 176.600 0.266 0.000 0.922 37 E CA -0.174 56.345 56.400 0.198 0.000 1.095 37 E CB 0.418 30.280 29.700 0.270 0.000 1.112 37 E HN 0.151 nan 8.360 nan 0.000 0.516 38 I N 0.825 121.448 120.570 0.087 0.000 2.913 38 I HA 0.449 4.609 4.170 -0.016 0.000 0.302 38 I C -1.857 174.138 176.117 -0.203 0.000 1.246 38 I CA -1.245 60.001 61.300 -0.090 0.000 1.010 38 I CB 2.371 40.075 38.000 -0.494 0.000 1.259 38 I HN -0.007 nan 8.210 nan 0.000 0.434 39 I N 5.603 126.017 120.570 -0.261 0.000 2.533 39 I HA 0.407 4.568 4.170 -0.016 0.000 0.290 39 I C -1.479 174.437 176.117 -0.335 0.000 1.056 39 I CA -0.496 60.634 61.300 -0.284 0.000 1.057 39 I CB 1.978 39.866 38.000 -0.186 0.000 1.240 39 I HN 0.263 nan 8.210 nan 0.000 0.423 40 F N 4.936 124.798 119.950 -0.145 0.000 2.495 40 F HA 0.547 5.065 4.527 -0.016 0.000 0.327 40 F C -0.623 174.993 175.800 -0.306 0.000 1.103 40 F CA -1.027 56.892 58.000 -0.135 0.000 0.949 40 F CB 1.322 40.296 39.000 -0.045 0.000 1.142 40 F HN 0.176 nan 8.300 nan 0.000 0.457 41 Y N 1.193 121.598 120.300 0.175 0.000 2.376 41 Y HA 0.473 5.014 4.550 -0.015 0.000 0.340 41 Y C 0.221 176.043 175.900 -0.129 0.000 0.965 41 Y CA -1.072 57.039 58.100 0.018 0.000 1.078 41 Y CB 1.739 40.184 38.460 -0.024 0.000 1.193 41 Y HN 0.518 nan 8.280 nan 0.000 0.452 45 G N 0.157 108.916 108.800 -0.068 0.000 2.211 45 G HA2 -0.082 3.868 3.960 -0.016 0.000 0.201 45 G HA3 -0.082 3.868 3.960 -0.016 0.000 0.201 45 G C -0.347 174.637 174.900 0.140 0.000 0.997 45 G CA 0.245 45.382 45.100 0.061 0.000 0.652 45 G HN 0.900 nan 8.290 nan 0.000 0.500 46 F N -1.521 118.391 119.950 -0.063 0.000 2.831 46 F HA 0.821 5.338 4.527 -0.017 0.000 0.318 46 F C -0.851 174.902 175.800 -0.079 0.000 1.174 46 F CA -1.710 56.248 58.000 -0.070 0.000 0.918 46 F CB 1.119 40.089 39.000 -0.051 0.000 1.364 46 F HN 0.196 nan 8.300 nan 0.000 0.475 47 V N 2.200 122.103 119.914 -0.019 0.000 2.513 47 V HA 0.559 4.670 4.120 -0.016 0.000 0.299 47 V C -0.982 175.207 176.094 0.158 0.000 1.035 47 V CA -0.703 61.530 62.300 -0.112 0.000 0.889 47 V CB 1.582 33.287 31.823 -0.196 0.000 0.988 47 V HN 0.796 nan 8.190 nan 0.000 0.440 48 L N 4.601 125.905 121.223 0.134 0.000 2.282 48 L HA 0.885 5.216 4.340 -0.016 0.000 0.288 48 L C 0.079 177.176 176.870 0.378 0.000 1.033 48 L CA 0.035 55.059 54.840 0.305 0.000 0.807 48 L CB 0.974 43.185 42.059 0.253 0.000 1.209 48 L HN 0.785 nan 8.230 nan 0.000 0.423 49 A N 2.753 125.784 122.820 0.353 0.000 2.365 49 A HA 0.776 5.087 4.320 -0.016 0.000 0.318 49 A C -0.451 177.287 177.584 0.256 0.000 1.091 49 A CA -0.124 52.133 52.037 0.366 0.000 0.763 49 A CB 1.178 20.440 19.000 0.438 0.000 1.248 49 A HN 0.766 nan 8.150 nan 0.000 0.442 50 T N -0.704 113.980 114.554 0.217 0.000 2.864 50 T HA 0.507 4.847 4.350 -0.016 0.000 0.310 50 T C -1.127 173.733 174.700 0.267 0.000 1.040 50 T CA -0.303 61.953 62.100 0.260 0.000 0.977 50 T CB 0.444 69.501 68.868 0.316 0.000 0.976 50 T HN 0.628 nan 8.240 nan 0.000 0.459 51 W N 4.947 126.299 121.300 0.088 0.000 2.632 51 W HA 0.581 5.231 4.660 -0.016 0.000 0.328 51 W C -0.686 175.878 176.519 0.075 0.000 1.044 51 W CA -2.643 54.734 57.345 0.053 0.000 1.225 51 W CB 1.004 30.495 29.460 0.053 0.000 1.396 51 W HN 0.721 nan 8.180 nan 0.000 0.499 52 L N 5.993 127.372 121.223 0.260 0.000 2.578 52 L HA -0.107 4.224 4.340 -0.016 0.000 0.279 52 L C 1.410 178.212 176.870 -0.113 0.000 1.227 52 L CA -0.172 54.705 54.840 0.062 0.000 0.900 52 L CB 0.367 42.450 42.059 0.040 0.000 1.144 52 L HN 0.343 nan 8.230 nan 0.000 0.496 53 V N 2.555 122.443 119.914 -0.043 0.000 2.324 53 V HA -0.333 3.777 4.120 -0.016 0.000 0.250 53 V C 2.151 178.139 176.094 -0.177 0.000 1.060 53 V CA 2.008 64.258 62.300 -0.083 0.000 1.042 53 V CB -0.701 31.113 31.823 -0.015 0.000 0.650 53 V HN 0.876 nan 8.190 nan 0.000 0.450 54 Q N 0.577 120.285 119.800 -0.152 0.000 2.096 54 Q HA -0.177 4.154 4.340 -0.016 0.000 0.204 54 Q C 2.125 177.962 176.000 -0.271 0.000 0.982 54 Q CA 1.883 57.591 55.803 -0.158 0.000 0.850 54 Q CB -0.528 28.150 28.738 -0.100 0.000 0.901 54 Q HN 0.665 nan 8.270 nan 0.000 0.422 55 N N 0.055 118.498 118.700 -0.429 0.000 2.188 55 N HA -0.109 4.621 4.740 -0.016 0.000 0.184 55 N C 1.707 176.527 175.510 -1.149 0.000 1.018 55 N CA 0.915 53.546 53.050 -0.698 0.000 0.858 55 N CB -0.173 37.836 38.487 -0.796 0.000 0.989 55 N HN 0.185 nan 8.380 nan 0.000 0.426 56 L N 1.978 122.480 121.223 -1.201 0.000 2.017 56 L HA -0.150 4.180 4.340 -0.016 0.000 0.208 56 L C 2.445 179.078 176.870 -0.395 0.000 1.073 56 L CA 1.713 56.027 54.840 -0.877 0.000 0.745 56 L CB -0.922 40.941 42.059 -0.327 0.000 0.894 56 L HN 0.147 nan 8.230 nan 0.000 0.432 57 Q N -0.584 119.050 119.800 -0.276 0.000 2.096 57 Q HA -0.292 4.038 4.340 -0.016 0.000 0.204 57 Q C 2.232 178.152 176.000 -0.133 0.000 0.982 57 Q CA 2.112 57.826 55.803 -0.148 0.000 0.850 57 Q CB -0.251 28.421 28.738 -0.111 0.000 0.901 57 Q HN 0.747 nan 8.270 nan 0.000 0.422 58 E N -0.062 120.029 120.200 -0.180 0.000 2.077 58 E HA -0.239 4.101 4.350 -0.016 0.000 0.193 58 E C 1.354 177.909 176.600 -0.075 0.000 0.989 58 E CA 1.547 57.877 56.400 -0.117 0.000 0.800 58 E CB -0.063 29.562 29.700 -0.124 0.000 0.746 58 E HN 0.389 nan 8.360 nan 0.000 0.452 59 D N -0.634 119.701 120.400 -0.108 0.000 2.117 59 D HA -0.115 4.515 4.640 -0.016 0.000 0.198 59 D C 1.939 178.261 176.300 0.037 0.000 0.982 59 D CA 1.055 55.070 54.000 0.024 0.000 0.828 59 D CB 0.220 41.116 40.800 0.160 0.000 0.967 59 D HN 0.069 nan 8.370 nan 0.000 0.464 60 V N -0.624 119.293 119.914 0.006 0.000 2.515 60 V HA 0.051 4.162 4.120 -0.016 0.000 0.250 60 V C 2.139 178.238 176.094 0.009 0.000 1.058 60 V CA 1.497 63.809 62.300 0.020 0.000 1.064 60 V CB -0.508 31.321 31.823 0.011 0.000 0.675 60 V HN 0.549 nan 8.190 nan 0.000 0.461 61 G N 0.003 108.799 108.800 -0.007 0.000 2.241 61 G HA2 -0.219 3.732 3.960 -0.016 0.000 0.244 61 G HA3 -0.219 3.732 3.960 -0.016 0.000 0.244 61 G C 0.352 175.247 174.900 -0.009 0.000 0.998 61 G CA 0.437 45.535 45.100 -0.005 0.000 0.621 61 G HN 1.214 nan 8.290 nan 0.000 0.519 62 V N -1.923 117.985 119.914 -0.010 0.000 3.046 62 V HA 0.952 5.063 4.120 -0.016 0.000 0.316 62 V C 0.631 176.716 176.094 -0.015 0.000 1.104 62 V CA -0.594 61.701 62.300 -0.009 0.000 1.006 62 V CB 1.514 33.336 31.823 -0.003 0.000 1.058 62 V HN 1.870 nan 8.190 nan 0.000 0.440 63 A N 1.916 124.728 122.820 -0.014 0.000 2.524 63 A HA 0.548 4.858 4.320 -0.016 0.000 0.250 63 A C -0.094 177.483 177.584 -0.012 0.000 1.078 63 A CA 0.097 52.124 52.037 -0.016 0.000 0.761 63 A CB -0.435 18.558 19.000 -0.012 0.000 1.012 63 A HN 1.364 nan 8.150 nan 0.000 0.500 64 V N 3.578 123.481 119.914 -0.017 0.000 2.444 64 V HA 0.303 4.413 4.120 -0.016 0.000 0.294 64 V C 0.810 176.901 176.094 -0.004 0.000 1.022 64 V CA -0.390 61.906 62.300 -0.007 0.000 0.850 64 V CB 1.511 33.327 31.823 -0.012 0.000 0.992 64 V HN 1.048 nan 8.190 nan 0.000 0.426 65 T N 2.830 117.387 114.554 0.005 0.000 2.906 65 T HA 0.022 4.362 4.350 -0.016 0.000 0.320 65 T C 1.330 176.038 174.700 0.014 0.000 1.088 65 T CA 0.639 62.743 62.100 0.006 0.000 1.120 65 T CB 0.810 69.683 68.868 0.008 0.000 1.000 65 T HN 1.037 nan 8.240 nan 0.000 0.550 66 S N 3.414 119.118 115.700 0.006 0.000 2.524 66 S HA 0.235 4.696 4.470 -0.016 0.000 0.216 66 S C 0.775 175.372 174.600 -0.004 0.000 0.987 66 S CA -0.388 57.818 58.200 0.010 0.000 0.909 66 S CB 0.086 63.285 63.200 -0.000 0.000 0.781 66 S HN 0.684 nan 8.310 nan 0.000 0.521 67 R N 2.604 123.096 120.500 -0.012 0.000 2.531 67 R HA 0.418 4.749 4.340 -0.016 0.000 0.273 67 R C -2.371 173.907 176.300 -0.037 0.000 1.070 67 R CA -1.848 54.229 56.100 -0.038 0.000 1.112 67 R CB -0.027 30.256 30.300 -0.028 0.000 1.049 67 R HN 0.302 nan 8.270 nan 0.000 0.508 68 P HA 0.083 nan 4.420 nan 0.000 0.272 68 P C -0.408 176.901 177.300 0.014 0.000 1.230 68 P CA -0.206 62.855 63.100 -0.064 0.000 0.788 68 P CB 0.914 32.525 31.700 -0.147 0.000 0.949 69 G N -0.074 108.764 108.800 0.064 0.000 2.971 69 G HA2 0.426 4.376 3.960 -0.016 0.000 0.235 69 G HA3 0.426 4.376 3.960 -0.016 0.000 0.235 69 G C -0.322 174.594 174.900 0.026 0.000 1.351 69 G CA -0.453 44.670 45.100 0.039 0.000 1.039 69 G HN 0.563 nan 8.290 nan 0.000 0.563 73 L N 1.721 122.807 121.223 -0.228 0.000 2.307 73 L HA 0.768 5.099 4.340 -0.016 0.000 0.284 73 L C 0.575 177.418 176.870 -0.044 0.000 1.023 73 L CA -0.605 54.026 54.840 -0.348 0.000 0.810 73 L CB 1.876 43.315 42.059 -1.033 0.000 1.231 73 L HN 0.956 nan 8.230 nan 0.000 0.423 74 A N 2.428 125.340 122.820 0.154 0.000 2.324 74 A HA 0.513 4.824 4.320 -0.016 0.000 0.330 74 A C -1.093 176.789 177.584 0.497 0.000 1.165 74 A CA -0.439 51.791 52.037 0.322 0.000 0.813 74 A CB 0.877 19.983 19.000 0.177 0.000 1.197 74 A HN 0.811 nan 8.150 nan 0.000 0.484 75 H N 2.943 122.307 119.070 0.489 0.000 2.646 75 H HA 0.358 4.903 4.556 -0.018 0.000 0.328 75 H C -1.270 174.239 175.328 0.300 0.000 0.998 75 H CA -0.634 55.687 56.048 0.455 0.000 1.225 75 H CB 0.839 30.940 29.762 0.565 0.000 1.457 75 H HN 0.675 nan 8.280 nan 0.000 0.505 76 N N 4.031 122.639 118.700 -0.154 0.000 2.438 76 N HA 0.194 4.924 4.740 -0.016 0.000 0.282 76 N C -0.104 175.331 175.510 -0.125 0.000 1.037 76 N CA -0.429 52.577 53.050 -0.073 0.000 0.942 76 N CB 2.141 40.614 38.487 -0.024 0.000 1.136 76 N HN 0.429 nan 8.380 nan 0.000 0.481 77 V N 0.538 120.501 119.914 0.081 0.000 2.966 77 V HA 0.513 4.624 4.120 -0.016 0.000 0.317 77 V C 1.005 177.235 176.094 0.225 0.000 1.070 77 V CA -0.669 61.723 62.300 0.152 0.000 1.008 77 V CB 1.818 33.761 31.823 0.199 0.000 1.070 77 V HN 0.567 nan 8.190 nan 0.000 0.457 78 R N 1.219 121.825 120.500 0.177 0.000 2.310 78 R HA 0.579 4.909 4.340 -0.016 0.000 0.202 78 R C 0.382 176.793 176.300 0.186 0.000 0.933 78 R CA 0.822 57.038 56.100 0.193 0.000 1.054 78 R CB 0.490 30.860 30.300 0.116 0.000 0.985 78 R HN 0.965 nan 8.270 nan 0.000 0.489 79 A N 0.008 122.831 122.820 0.006 0.000 2.589 79 A HA 0.168 4.478 4.320 -0.016 0.000 0.296 79 A C 0.076 177.184 177.584 -0.794 0.000 1.062 79 A CA -0.685 51.091 52.037 -0.435 0.000 0.686 79 A CB 1.541 20.410 19.000 -0.218 0.000 1.282 79 A HN 0.123 nan 8.150 nan 0.000 0.404 80 E N 0.651 119.986 120.200 -1.443 0.000 2.160 80 E HA -0.201 4.140 4.350 -0.016 0.000 0.195 80 E C 1.646 178.040 176.600 -0.344 0.000 0.991 80 E CA 2.016 57.888 56.400 -0.880 0.000 0.810 80 E CB 0.010 29.321 29.700 -0.649 0.000 0.742 80 E HN 0.870 nan 8.360 nan 0.000 0.466 81 T N -1.445 112.938 114.554 -0.286 0.000 3.113 81 T HA -0.027 4.313 4.350 -0.016 0.000 0.263 81 T C 1.221 175.860 174.700 -0.102 0.000 1.143 81 T CA 0.500 62.509 62.100 -0.152 0.000 1.090 81 T CB 0.087 68.881 68.868 -0.122 0.000 0.922 81 T HN 0.045 nan 8.240 nan 0.000 0.521 82 E N 0.774 120.915 120.200 -0.099 0.000 2.340 82 E HA 0.151 4.492 4.350 -0.016 0.000 0.194 82 E C 2.318 178.916 176.600 -0.003 0.000 0.996 82 E CA 0.196 56.577 56.400 -0.031 0.000 0.869 82 E CB -0.227 29.479 29.700 0.011 0.000 0.835 82 E HN 0.433 nan 8.360 nan 0.000 0.493 83 V N 1.981 121.894 119.914 -0.003 0.000 2.233 83 V HA -0.283 3.827 4.120 -0.016 0.000 0.247 83 V C 2.484 178.573 176.094 -0.007 0.000 1.050 83 V CA 2.181 64.497 62.300 0.025 0.000 1.010 83 V CB -1.055 30.792 31.823 0.039 0.000 0.637 83 V HN 0.258 nan 8.190 nan 0.000 0.444 84 A N 0.545 123.352 122.820 -0.023 0.000 1.865 84 A HA -0.158 4.153 4.320 -0.016 0.000 0.217 84 A C 0.690 178.244 177.584 -0.050 0.000 1.191 84 A CA 2.356 54.373 52.037 -0.032 0.000 0.623 84 A CB -2.050 16.931 19.000 -0.032 0.000 0.826 84 A HN 0.553 nan 8.150 nan 0.000 0.444 85 P HA -0.067 nan 4.420 nan 0.000 0.215 85 P C 0.943 178.182 177.300 -0.101 0.000 1.157 85 P CA 0.609 63.668 63.100 -0.068 0.000 0.868 85 P CB -0.122 31.544 31.700 -0.057 0.000 0.788 89 R N 1.206 121.585 120.500 -0.202 0.000 2.092 89 R HA 0.044 4.374 4.340 -0.016 0.000 0.231 89 R C 2.359 178.451 176.300 -0.348 0.000 1.119 89 R CA 1.076 57.024 56.100 -0.254 0.000 0.970 89 R CB -0.102 30.026 30.300 -0.286 0.000 0.864 89 R HN 0.128 nan 8.270 nan 0.000 0.440 90 L N 0.202 121.158 121.223 -0.444 0.000 2.056 90 L HA -0.145 4.185 4.340 -0.016 0.000 0.207 90 L C 2.412 179.174 176.870 -0.179 0.000 1.078 90 L CA 0.940 55.455 54.840 -0.542 0.000 0.749 90 L CB -0.453 41.238 42.059 -0.613 0.000 0.901 90 L HN 0.009 nan 8.230 nan 0.000 0.433 91 V N 0.237 120.082 119.914 -0.115 0.000 2.343 91 V HA -0.261 3.850 4.120 -0.016 0.000 0.247 91 V C 2.715 178.780 176.094 -0.048 0.000 1.051 91 V CA 1.774 64.050 62.300 -0.040 0.000 1.036 91 V CB -0.843 30.957 31.823 -0.039 0.000 0.654 91 V HN 0.478 nan 8.190 nan 0.000 0.451 92 A N -0.254 122.514 122.820 -0.087 0.000 2.067 92 A HA 0.083 4.393 4.320 -0.016 0.000 0.219 92 A C 2.069 179.609 177.584 -0.074 0.000 1.158 92 A CA 1.535 53.526 52.037 -0.077 0.000 0.661 92 A CB -0.409 18.535 19.000 -0.092 0.000 0.801 92 A HN 0.593 nan 8.150 nan 0.000 0.452 93 A N -1.921 120.840 122.820 -0.098 0.000 2.379 93 A HA 0.470 4.780 4.320 -0.016 0.000 0.236 93 A C 1.459 179.067 177.584 0.039 0.000 1.272 93 A CA 0.955 52.945 52.037 -0.079 0.000 0.886 93 A CB -0.707 18.160 19.000 -0.223 0.000 0.962 93 A HN 1.711 nan 8.150 nan 0.000 0.504 94 G N -1.851 106.977 108.800 0.046 0.000 2.184 94 G HA2 -0.001 3.949 3.960 -0.016 0.000 0.206 94 G HA3 -0.001 3.949 3.960 -0.016 0.000 0.206 94 G C 0.659 175.581 174.900 0.038 0.000 0.995 94 G CA -0.014 45.116 45.100 0.049 0.000 0.651 94 G HN 1.307 nan 8.290 nan 0.000 0.511 95 G N -0.474 108.399 108.800 0.123 0.000 2.539 95 G HA2 0.530 4.481 3.960 -0.016 0.000 0.258 95 G HA3 0.530 4.481 3.960 -0.016 0.000 0.258 95 G C -0.128 174.778 174.900 0.011 0.000 1.202 95 G CA 0.256 45.399 45.100 0.070 0.000 0.851 95 G HN 0.563 nan 8.290 nan 0.000 0.556 96 Q N 0.509 120.302 119.800 -0.012 0.000 2.347 96 Q HA 0.404 4.734 4.340 -0.016 0.000 0.262 96 Q C -0.609 175.413 176.000 0.036 0.000 0.980 96 Q CA -0.820 54.984 55.803 0.002 0.000 0.867 96 Q CB 1.403 30.130 28.738 -0.017 0.000 1.242 96 Q HN 0.425 nan 8.270 nan 0.000 0.453 97 L N 5.506 126.750 121.223 0.035 0.000 2.477 97 L HA 0.142 4.473 4.340 -0.016 0.000 0.272 97 L C -0.486 176.420 176.870 0.060 0.000 1.157 97 L CA 0.890 55.762 54.840 0.053 0.000 0.889 97 L CB 0.181 42.260 42.059 0.033 0.000 1.158 97 L HN 1.011 nan 8.230 nan 0.000 0.473 98 L N 4.111 125.393 121.223 0.098 0.000 2.467 98 L HA 0.339 4.670 4.340 -0.016 0.000 0.213 98 L C 0.718 177.648 176.870 0.101 0.000 1.053 98 L CA -0.056 54.835 54.840 0.086 0.000 0.847 98 L CB 0.086 42.199 42.059 0.089 0.000 1.075 98 L HN 0.643 nan 8.230 nan 0.000 0.479 99 R N 0.603 121.199 120.500 0.160 0.000 2.518 99 R HA 0.337 4.667 4.340 -0.016 0.000 0.287 99 R C -2.808 173.568 176.300 0.127 0.000 1.135 99 R CA -1.504 54.691 56.100 0.157 0.000 0.967 99 R CB 2.044 32.498 30.300 0.258 0.000 1.212 99 R HN -0.234 nan 8.270 nan 0.000 0.422 100 P HA 0.042 nan 4.420 nan 0.000 0.269 100 P C -0.807 176.521 177.300 0.047 0.000 1.209 100 P CA -0.057 63.073 63.100 0.050 0.000 0.776 100 P CB 0.877 32.596 31.700 0.032 0.000 0.876 101 A N 2.764 125.602 122.820 0.029 0.000 2.548 101 A HA 0.353 4.664 4.320 -0.016 0.000 0.247 101 A C 0.227 177.821 177.584 0.018 0.000 1.067 101 A CA 0.591 52.639 52.037 0.019 0.000 0.757 101 A CB -0.790 18.217 19.000 0.011 0.000 0.996 101 A HN 0.673 nan 8.150 nan 0.000 0.504 102 D N -0.288 120.121 120.400 0.015 0.000 2.615 102 D HA 0.548 5.178 4.640 -0.016 0.000 0.267 102 D C -0.534 175.762 176.300 -0.006 0.000 1.236 102 D CA -0.030 53.975 54.000 0.009 0.000 0.839 102 D CB 1.091 41.900 40.800 0.014 0.000 1.380 102 D HN 0.655 nan 8.370 nan 0.000 0.433 103 A N 0.914 123.725 122.820 -0.014 0.000 2.396 103 A HA 0.557 4.868 4.320 -0.016 0.000 0.279 103 A C -1.986 175.546 177.584 -0.086 0.000 1.165 103 A CA -0.787 51.225 52.037 -0.040 0.000 0.824 103 A CB -0.421 18.564 19.000 -0.024 0.000 1.100 103 A HN 0.532 nan 8.150 nan 0.000 0.516 104 P HA 0.271 nan 4.420 nan 0.000 0.276 104 P C -2.219 174.901 177.300 -0.300 0.000 1.261 104 P CA -1.422 61.512 63.100 -0.278 0.000 0.800 104 P CB 0.373 31.759 31.700 -0.524 0.000 1.066 105 P HA -0.171 nan 4.420 nan 0.000 0.216 105 P C 1.042 178.287 177.300 -0.092 0.000 1.153 105 P CA 1.782 64.817 63.100 -0.107 0.000 0.858 105 P CB -0.681 31.006 31.700 -0.022 0.000 0.789 106 H N -1.905 117.166 119.070 0.001 0.000 2.572 106 H HA 0.435 4.982 4.556 -0.015 0.000 0.278 106 H C 0.970 176.270 175.328 -0.046 0.000 1.050 106 H CA -0.006 56.034 56.048 -0.013 0.000 1.168 106 H CB -1.179 28.574 29.762 -0.015 0.000 1.316 106 H HN 0.139 nan 8.280 nan 0.000 0.610 107 G N -1.217 107.519 108.800 -0.108 0.000 2.829 107 G HA2 0.253 4.204 3.960 -0.016 0.000 0.628 107 G HA3 0.253 4.204 3.960 -0.016 0.000 0.628 107 G C 0.383 175.240 174.900 -0.072 0.000 1.412 107 G CA 0.029 45.094 45.100 -0.059 0.000 0.864 107 G HN 1.558 nan 8.290 nan 0.000 0.544 108 G N -1.578 107.205 108.800 -0.029 0.000 2.527 108 G HA2 0.377 4.327 3.960 -0.016 0.000 0.227 108 G HA3 0.377 4.327 3.960 -0.016 0.000 0.227 108 G C -0.469 174.474 174.900 0.072 0.000 1.291 108 G CA 0.592 45.696 45.100 0.007 0.000 0.904 108 G HN 2.435 nan 8.290 nan 0.000 0.577 109 L N 0.271 121.567 121.223 0.122 0.000 2.493 109 L HA 0.950 5.281 4.340 -0.016 0.000 0.265 109 L C -0.575 176.332 176.870 0.061 0.000 0.954 109 L CA -0.152 54.742 54.840 0.091 0.000 0.844 109 L CB 2.090 44.228 42.059 0.132 0.000 1.302 109 L HN 1.649 nan 8.230 nan 0.000 0.405 110 R N 3.054 123.554 120.500 0.000 0.000 2.629 110 R HA 0.959 5.290 4.340 -0.016 0.000 0.266 110 R C -1.083 175.170 176.300 -0.079 0.000 1.051 110 R CA -0.232 55.839 56.100 -0.048 0.000 0.895 110 R CB 1.229 31.471 30.300 -0.095 0.000 1.246 110 R HN 0.778 nan 8.270 nan 0.000 0.459 111 G N 0.500 109.226 108.800 -0.124 0.000 2.798 111 G HA2 0.664 4.614 3.960 -0.016 0.000 0.286 111 G HA3 0.664 4.614 3.960 -0.016 0.000 0.286 111 G C -1.823 172.970 174.900 -0.177 0.000 1.389 111 G CA -0.858 44.203 45.100 -0.066 0.000 0.894 111 G HN 0.342 nan 8.290 nan 0.000 0.488 112 Y N -1.237 119.127 120.300 0.106 0.000 2.442 112 Y HA 0.624 5.165 4.550 -0.015 0.000 0.344 112 Y C -0.233 175.744 175.900 0.130 0.000 0.976 112 Y CA -0.693 57.490 58.100 0.139 0.000 1.040 112 Y CB 2.958 41.487 38.460 0.115 0.000 1.228 112 Y HN 0.353 nan 8.280 nan 0.000 0.451 113 V N 2.437 122.564 119.914 0.355 0.000 2.733 113 V HA 0.780 4.890 4.120 -0.016 0.000 0.306 113 V C -0.619 175.665 176.094 0.317 0.000 1.084 113 V CA -1.033 61.421 62.300 0.256 0.000 0.905 113 V CB 1.745 33.677 31.823 0.182 0.000 1.010 113 V HN 0.880 nan 8.190 nan 0.000 0.424 114 A N 2.997 125.921 122.820 0.173 0.000 2.303 114 A HA 0.769 5.079 4.320 -0.016 0.000 0.317 114 A C -0.123 177.367 177.584 -0.155 0.000 1.149 114 A CA -0.494 51.612 52.037 0.116 0.000 0.822 114 A CB 0.701 19.726 19.000 0.041 0.000 1.131 114 A HN 0.975 nan 8.150 nan 0.000 0.493 115 D N 1.463 121.692 120.400 -0.286 0.000 2.414 115 D HA 0.220 4.850 4.640 -0.016 0.000 0.251 115 D C -2.081 173.912 176.300 -0.511 0.000 1.252 115 D CA -1.604 51.767 54.000 -1.050 0.000 0.999 115 D CB -0.328 40.007 40.800 -0.774 0.000 1.093 115 D HN 0.129 nan 8.370 nan 0.000 0.515 116 P HA -0.102 nan 4.420 nan 0.000 0.218 116 P C 0.269 177.506 177.300 -0.105 0.000 1.146 116 P CA 1.251 64.242 63.100 -0.182 0.000 0.813 116 P CB 0.121 31.768 31.700 -0.087 0.000 0.778 117 D N -2.451 117.896 120.400 -0.088 0.000 2.349 117 D HA 0.135 4.765 4.640 -0.016 0.000 0.214 117 D C 1.417 177.555 176.300 -0.271 0.000 1.063 117 D CA 0.740 54.670 54.000 -0.118 0.000 0.847 117 D CB 0.304 41.092 40.800 -0.020 0.000 0.933 117 D HN 0.160 nan 8.370 nan 0.000 0.513 118 G N 1.416 110.088 108.800 -0.213 0.000 2.176 118 G HA2 -0.212 3.739 3.960 -0.016 0.000 0.232 118 G HA3 -0.212 3.739 3.960 -0.016 0.000 0.232 118 G C 0.250 175.055 174.900 -0.158 0.000 0.986 118 G CA -0.420 44.568 45.100 -0.187 0.000 0.643 118 G HN 0.379 nan 8.290 nan 0.000 0.522 119 H N 0.643 119.749 119.070 0.060 0.000 2.975 119 H HA 0.316 4.863 4.556 -0.016 0.000 0.303 119 H C 1.189 176.579 175.328 0.103 0.000 1.023 119 H CA 0.177 56.273 56.048 0.080 0.000 1.473 119 H CB 0.378 30.230 29.762 0.150 0.000 1.498 119 H HN 0.313 nan 8.280 nan 0.000 0.549 120 I N 3.846 124.508 120.570 0.153 0.000 2.471 120 I HA -0.038 4.123 4.170 -0.016 0.000 0.286 120 I C -0.080 176.132 176.117 0.159 0.000 1.079 120 I CA 0.265 61.672 61.300 0.178 0.000 1.398 120 I CB 0.402 38.467 38.000 0.109 0.000 1.403 120 I HN 0.357 nan 8.210 nan 0.000 0.530 121 W N 5.472 126.993 121.300 0.368 0.000 2.587 121 W HA 0.403 5.053 4.660 -0.016 0.000 0.324 121 W C 0.019 176.756 176.519 0.363 0.000 1.040 121 W CA -0.514 57.079 57.345 0.413 0.000 1.222 121 W CB 1.282 31.043 29.460 0.501 0.000 1.381 121 W HN 0.381 nan 8.180 nan 0.000 0.483 122 E N 3.634 124.116 120.200 0.470 0.000 2.156 122 E HA 0.362 4.702 4.350 -0.016 0.000 0.279 122 E C -0.913 175.816 176.600 0.216 0.000 0.965 122 E CA -0.530 55.889 56.400 0.032 0.000 0.789 122 E CB 0.818 30.415 29.700 -0.172 0.000 1.098 122 E HN 0.237 nan 8.360 nan 0.000 0.397 123 I N 3.617 124.250 120.570 0.104 0.000 2.330 123 I HA 0.482 4.643 4.170 -0.016 0.000 0.289 123 I C -0.100 176.071 176.117 0.090 0.000 1.001 123 I CA -0.483 60.935 61.300 0.198 0.000 1.193 123 I CB 0.440 38.529 38.000 0.147 0.000 1.345 123 I HN 0.559 nan 8.210 nan 0.000 0.461 124 A N 6.396 129.290 122.820 0.124 0.000 2.498 124 A HA 0.777 5.088 4.320 -0.016 0.000 0.298 124 A C -1.561 176.105 177.584 0.136 0.000 1.075 124 A CA -0.510 51.572 52.037 0.075 0.000 0.714 124 A CB 1.932 20.927 19.000 -0.009 0.000 1.299 124 A HN 0.442 nan 8.150 nan 0.000 0.407 125 F N 2.825 122.760 119.950 -0.024 0.000 2.403 125 F HA 0.598 5.122 4.527 -0.005 0.000 0.355 125 F C -0.491 175.276 175.800 -0.055 0.000 1.119 125 F CA -1.089 56.895 58.000 -0.027 0.000 1.007 125 F CB 1.194 40.186 39.000 -0.013 0.000 1.194 125 F HN 0.478 nan 8.300 nan 0.000 0.443 126 N N 8.636 126.970 118.700 -0.610 0.000 2.664 126 N HA 0.308 5.038 4.740 -0.016 0.000 0.257 126 N C -2.137 172.987 175.510 -0.643 0.000 1.108 126 N CA -1.972 50.695 53.050 -0.638 0.000 0.822 126 N CB 1.773 39.896 38.487 -0.607 0.000 1.199 126 N HN 0.337 nan 8.380 nan 0.000 0.529 127 P HA -0.077 nan 4.420 nan 0.000 0.225 127 P C 1.122 178.315 177.300 -0.179 0.000 1.148 127 P CA 0.558 63.388 63.100 -0.451 0.000 0.779 127 P CB 0.693 32.157 31.700 -0.394 0.000 0.780 128 V N -2.056 117.761 119.914 -0.161 0.000 2.548 128 V HA -0.075 4.035 4.120 -0.016 0.000 0.249 128 V C 0.949 177.139 176.094 0.159 0.000 1.055 128 V CA 0.947 63.242 62.300 -0.008 0.000 1.065 128 V CB -0.975 30.853 31.823 0.008 0.000 0.681 128 V HN 0.059 nan 8.190 nan 0.000 0.462 129 W N 0.866 122.042 121.300 -0.207 0.000 2.316 129 W HA 0.471 5.123 4.660 -0.012 0.000 0.308 129 W C -2.467 173.986 176.519 -0.109 0.000 1.106 129 W CA -3.679 53.562 57.345 -0.174 0.000 1.262 129 W CB -0.821 28.553 29.460 -0.143 0.000 1.233 129 W HN 0.046 nan 8.180 nan 0.000 0.447 130 P HA 0.094 nan 4.420 nan 0.000 0.268 130 P C -0.227 177.118 177.300 0.075 0.000 1.205 130 P CA 0.313 63.448 63.100 0.059 0.000 0.771 130 P CB 0.741 32.452 31.700 0.018 0.000 0.858 131 I N 2.394 123.002 120.570 0.064 0.000 2.382 131 I HA 0.330 4.491 4.170 -0.016 0.000 0.285 131 I C 1.155 177.299 176.117 0.045 0.000 1.007 131 I CA -0.552 60.785 61.300 0.061 0.000 1.142 131 I CB 1.514 39.551 38.000 0.061 0.000 1.289 131 I HN 0.375 nan 8.210 nan 0.000 0.453 132 G N 3.379 112.201 108.800 0.037 0.000 2.683 132 G HA2 0.318 4.269 3.960 -0.016 0.000 0.260 132 G HA3 0.318 4.269 3.960 -0.016 0.000 0.260 132 G C 1.083 175.998 174.900 0.024 0.000 1.238 132 G CA 0.202 45.318 45.100 0.026 0.000 0.934 132 G HN 0.773 nan 8.290 nan 0.000 0.534 133 A N -0.420 122.411 122.820 0.018 0.000 1.927 133 A HA -0.082 4.228 4.320 -0.016 0.000 0.220 133 A C 1.337 178.929 177.584 0.013 0.000 1.185 133 A CA 2.145 54.192 52.037 0.016 0.000 0.639 133 A CB -0.265 18.741 19.000 0.011 0.000 0.820 133 A HN 0.507 nan 8.150 nan 0.000 0.451 134 D N -2.086 118.318 120.400 0.007 0.000 3.018 134 D HA 0.453 5.084 4.640 -0.016 0.000 0.331 134 D C 0.894 177.191 176.300 -0.005 0.000 1.334 134 D CA 1.016 55.013 54.000 -0.004 0.000 0.900 134 D CB 0.399 41.190 40.800 -0.016 0.000 1.059 134 D HN 0.531 nan 8.370 nan 0.000 0.498 135 G N 1.064 109.870 108.800 0.010 0.000 3.594 135 G HA2 -0.325 3.625 3.960 -0.016 0.000 0.285 135 G HA3 -0.325 3.625 3.960 -0.016 0.000 0.285 135 G C 0.159 175.080 174.900 0.036 0.000 1.551 135 G CA 0.015 45.127 45.100 0.019 0.000 1.061 135 G HN 1.135 nan 8.290 nan 0.000 0.624 136 S N -0.968 114.756 115.700 0.041 0.000 4.216 136 S HA 0.057 4.517 4.470 -0.016 0.000 0.260 136 S C 0.021 174.656 174.600 0.058 0.000 0.746 136 S CA 0.661 58.891 58.200 0.049 0.000 1.304 136 S CB -1.295 61.922 63.200 0.028 0.000 1.988 136 S HN 1.962 nan 8.310 nan 0.000 0.386 137 V N 4.899 124.863 119.914 0.084 0.000 2.439 137 V HA 0.776 4.887 4.120 -0.016 0.000 0.282 137 V C 0.835 176.967 176.094 0.063 0.000 1.039 137 V CA 0.094 62.461 62.300 0.111 0.000 0.913 137 V CB 1.690 33.626 31.823 0.188 0.000 0.983 137 V HN 1.120 nan 8.190 nan 0.000 0.460 138 T N 1.955 116.521 114.554 0.020 0.000 2.861 138 T HA 0.605 4.946 4.350 -0.016 0.000 0.287 138 T C -0.711 173.812 174.700 -0.294 0.000 1.003 138 T CA -0.518 61.529 62.100 -0.089 0.000 0.977 138 T CB 1.286 70.115 68.868 -0.065 0.000 0.996 138 T HN 0.346 nan 8.240 nan 0.000 0.448 139 F N 2.708 122.262 119.950 -0.659 0.000 2.518 139 F HA 0.521 5.039 4.527 -0.015 0.000 0.359 139 F C 0.099 175.500 175.800 -0.666 0.000 1.118 139 F CA 0.072 57.354 58.000 -1.197 0.000 1.287 139 F CB 0.053 38.462 39.000 -0.985 0.000 1.132 139 F HN 1.001 nan 8.300 nan 0.000 0.587 140 A N 4.758 126.596 122.820 -1.637 0.000 2.520 140 A HA 0.793 5.104 4.320 -0.016 0.000 0.298 140 A C -1.021 175.965 177.584 -0.997 0.000 1.051 140 A CA -0.370 51.150 52.037 -0.861 0.000 0.690 140 A CB 0.749 19.527 19.000 -0.371 0.000 1.281 140 A HN 1.279 nan 8.150 nan 0.000 0.402 141 A N 0.000 122.538 122.820 -0.470 0.000 2.254 141 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 141 A CA 0.000 51.919 52.037 -0.197 0.000 0.836 141 A CB 0.000 19.010 19.000 0.017 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486