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 2dqa_1_B DATA FIRST_RESID 1 DATA SEQUENCE FAPGMVSQKc LLcMcKLESG GcKPIGcRMD VGSLScGYFQ IKQPYWIDcG DATA SEQUENCE KPGKDWKScS NDINcSSKcV QQYMKRYATH YRcPLNcEGF AREHNGGPNG DATA SEQUENCE cHSSRTLKYW ELLQKIPGcK GVK 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.008 58.000 0.013 0.000 1.383 1 F CB 0.000 39.029 39.000 0.048 0.000 1.145 2 A N 2.445 125.392 122.820 0.213 0.000 2.531 2 A HA 0.524 4.845 4.320 0.001 0.000 0.236 2 A C -2.414 175.213 177.584 0.071 0.000 1.062 2 A CA -0.846 51.250 52.037 0.099 0.000 0.760 2 A CB -0.572 18.467 19.000 0.065 0.000 0.995 2 A HN 0.318 nan 8.150 nan 0.000 0.501 3 P HA 0.584 nan 4.420 nan 0.000 0.276 3 P C 0.355 177.645 177.300 -0.017 0.000 1.252 3 P CA 0.566 63.678 63.100 0.019 0.000 0.802 3 P CB 1.535 33.245 31.700 0.017 0.000 1.035 4 G N -0.345 108.436 108.800 -0.032 0.000 2.368 4 G HA2 0.029 3.989 3.960 0.001 0.000 0.269 4 G HA3 0.029 3.989 3.960 0.001 0.000 0.269 4 G C 0.540 175.390 174.900 -0.083 0.000 1.291 4 G CA -0.326 44.733 45.100 -0.068 0.000 0.903 4 G HN 0.321 nan 8.290 nan 0.000 0.483 5 M N -0.118 119.392 119.600 -0.149 0.000 2.175 5 M HA 0.035 4.515 4.480 0.001 0.000 0.264 5 M C 1.106 177.298 176.300 -0.181 0.000 1.063 5 M CA 1.193 56.412 55.300 -0.136 0.000 1.119 5 M CB -0.257 32.235 32.600 -0.179 0.000 1.377 5 M HN 0.166 nan 8.290 nan 0.000 0.415 6 V N 2.345 122.004 119.914 -0.424 0.000 2.521 6 V HA 0.015 4.135 4.120 0.001 0.000 0.286 6 V C 0.762 176.825 176.094 -0.052 0.000 1.034 6 V CA -0.683 61.440 62.300 -0.295 0.000 1.045 6 V CB 0.314 31.905 31.823 -0.386 0.000 0.974 6 V HN 0.432 nan 8.190 nan 0.000 0.480 7 S N 4.952 120.695 115.700 0.073 0.000 2.579 7 S HA 0.084 4.555 4.470 0.001 0.000 0.275 7 S C 0.959 175.598 174.600 0.065 0.000 1.345 7 S CA -0.430 57.818 58.200 0.080 0.000 1.031 7 S CB 0.970 64.238 63.200 0.114 0.000 0.892 7 S HN 0.665 nan 8.310 nan 0.000 0.529 8 Q N 1.264 121.123 119.800 0.098 0.000 2.096 8 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 8 Q C 1.945 178.039 176.000 0.158 0.000 0.982 8 Q CA 1.888 57.792 55.803 0.168 0.000 0.850 8 Q CB -0.598 28.258 28.738 0.198 0.000 0.901 8 Q HN 0.866 nan 8.270 nan 0.000 0.422 9 K N 0.920 121.395 120.400 0.125 0.000 2.057 9 K HA -0.104 4.217 4.320 0.001 0.000 0.207 9 K C 2.128 178.788 176.600 0.099 0.000 1.049 9 K CA 1.388 57.745 56.287 0.115 0.000 0.931 9 K CB -1.051 31.509 32.500 0.101 0.000 0.714 9 K HN 0.248 nan 8.250 nan 0.000 0.440 10 c N 0.309 118.971 118.600 0.104 0.000 2.413 10 c HA -0.020 4.551 4.570 0.001 0.000 0.276 10 c C 2.495 176.618 174.090 0.055 0.000 1.236 10 c CA 0.872 57.275 56.329 0.123 0.000 1.735 10 c CB -1.134 41.482 42.510 0.176 0.000 2.031 10 c HN 0.600 nan 8.230 nan 0.000 0.474 11 L N 0.259 121.445 121.223 -0.061 0.000 2.042 11 L HA -0.148 4.193 4.340 0.001 0.000 0.210 11 L C 2.540 179.232 176.870 -0.297 0.000 1.076 11 L CA 1.322 56.012 54.840 -0.251 0.000 0.749 11 L CB -0.775 40.895 42.059 -0.647 0.000 0.893 11 L HN 0.384 nan 8.230 nan 0.000 0.432 12 L N -0.512 120.615 121.223 -0.160 0.000 2.042 12 L HA -0.245 4.095 4.340 0.001 0.000 0.210 12 L C 2.562 179.457 176.870 0.042 0.000 1.076 12 L CA 1.800 56.699 54.840 0.098 0.000 0.749 12 L CB -0.593 41.628 42.059 0.270 0.000 0.893 12 L HN 0.287 nan 8.230 nan 0.000 0.432 13 c N -0.821 117.803 118.600 0.040 0.000 2.429 13 c HA -0.184 4.387 4.570 0.001 0.000 0.277 13 c C 2.736 176.832 174.090 0.010 0.000 1.262 13 c CA 1.209 57.554 56.329 0.026 0.000 1.733 13 c CB -0.849 41.689 42.510 0.046 0.000 2.010 13 c HN 0.584 nan 8.230 nan 0.000 0.483 14 M N -0.530 119.103 119.600 0.055 0.000 2.117 14 M HA -0.195 4.285 4.480 0.001 0.000 0.262 14 M C 2.487 178.779 176.300 -0.012 0.000 1.065 14 M CA 1.664 57.027 55.300 0.105 0.000 1.114 14 M CB -0.700 32.022 32.600 0.204 0.000 1.361 14 M HN 0.581 nan 8.290 nan 0.000 0.408 15 c N 0.970 119.448 118.600 -0.202 0.000 2.429 15 c HA -0.143 4.427 4.570 0.001 0.000 0.277 15 c C 2.622 176.608 174.090 -0.172 0.000 1.262 15 c CA 1.195 57.226 56.329 -0.497 0.000 1.733 15 c CB -0.729 41.463 42.510 -0.529 0.000 2.010 15 c HN 0.456 nan 8.230 nan 0.000 0.483 16 K N -0.130 120.229 120.400 -0.069 0.000 2.057 16 K HA -0.160 4.160 4.320 0.001 0.000 0.207 16 K C 1.817 178.393 176.600 -0.039 0.000 1.049 16 K CA 1.339 57.607 56.287 -0.031 0.000 0.931 16 K CB -0.413 32.080 32.500 -0.012 0.000 0.714 16 K HN 0.390 nan 8.250 nan 0.000 0.440 17 L N 1.746 122.941 121.223 -0.047 0.000 2.027 17 L HA -0.142 4.198 4.340 0.001 0.000 0.206 17 L C 2.007 178.883 176.870 0.010 0.000 1.074 17 L CA 1.856 56.667 54.840 -0.047 0.000 0.745 17 L CB -0.318 41.667 42.059 -0.123 0.000 0.898 17 L HN 0.107 nan 8.230 nan 0.000 0.433 18 E N -0.427 119.797 120.200 0.040 0.000 2.072 18 E HA -0.059 4.291 4.350 0.001 0.000 0.190 18 E C 1.635 178.250 176.600 0.026 0.000 0.982 18 E CA 1.315 57.770 56.400 0.091 0.000 0.803 18 E CB -0.147 29.638 29.700 0.141 0.000 0.755 18 E HN 0.642 nan 8.360 nan 0.000 0.453 19 S N -1.097 114.588 115.700 -0.026 0.000 2.651 19 S HA 0.414 4.884 4.470 0.001 0.000 0.246 19 S C 0.913 175.485 174.600 -0.047 0.000 1.039 19 S CA 0.082 58.252 58.200 -0.051 0.000 1.013 19 S CB 0.549 63.689 63.200 -0.099 0.000 0.861 19 S HN 0.223 nan 8.310 nan 0.000 0.485 20 G N 0.549 109.331 108.800 -0.029 0.000 2.350 20 G HA2 0.186 4.146 3.960 0.001 0.000 0.298 20 G HA3 0.186 4.146 3.960 0.001 0.000 0.298 20 G C 0.917 175.803 174.900 -0.024 0.000 1.037 20 G CA 0.049 45.134 45.100 -0.026 0.000 1.074 20 G HN 1.986 nan 8.290 nan 0.000 0.511 21 G N -2.263 106.527 108.800 -0.017 0.000 2.143 21 G HA2 0.142 4.102 3.960 0.001 0.000 0.175 21 G HA3 0.142 4.102 3.960 0.001 0.000 0.175 21 G C 1.208 176.122 174.900 0.023 0.000 1.004 21 G CA 1.140 46.239 45.100 -0.002 0.000 0.671 21 G HN 2.483 nan 8.290 nan 0.000 0.512 22 c N -0.243 118.371 118.600 0.024 0.000 3.756 22 c HA 0.039 4.609 4.570 0.001 0.000 0.306 22 c C 0.227 174.438 174.090 0.201 0.000 1.131 22 c CA 0.982 57.380 56.329 0.115 0.000 2.333 22 c CB -1.858 40.730 42.510 0.129 0.000 1.414 22 c HN 0.635 nan 8.230 nan 0.000 0.576 23 K N 3.885 124.283 120.400 -0.003 0.000 2.469 23 K HA 0.600 4.920 4.320 0.001 0.000 0.254 23 K C -2.537 173.607 176.600 -0.760 0.000 0.939 23 K CA -1.508 54.643 56.287 -0.227 0.000 0.812 23 K CB 2.184 34.602 32.500 -0.136 0.000 1.301 23 K HN 0.237 nan 8.250 nan 0.000 0.433 24 P HA 0.178 nan 4.420 nan 0.000 0.231 24 P C 0.643 177.706 177.300 -0.395 0.000 1.811 24 P CA -0.160 62.431 63.100 -0.847 0.000 1.051 24 P CB -0.696 30.671 31.700 -0.555 0.000 1.951 25 I N -1.976 118.397 120.570 -0.327 0.000 3.564 25 I HA 0.245 4.416 4.170 0.001 0.000 0.294 25 I C 0.962 176.979 176.117 -0.168 0.000 1.289 25 I CA -0.007 61.174 61.300 -0.199 0.000 1.325 25 I CB -0.733 37.177 38.000 -0.151 0.000 1.039 25 I HN 0.272 nan 8.210 nan 0.000 0.474 26 G N 1.280 109.964 108.800 -0.193 0.000 2.569 26 G HA2 -0.265 3.695 3.960 0.001 0.000 0.259 26 G HA3 -0.265 3.695 3.960 0.001 0.000 0.259 26 G C -0.301 174.495 174.900 -0.174 0.000 1.263 26 G CA -0.139 44.847 45.100 -0.191 0.000 0.928 26 G HN 0.532 nan 8.290 nan 0.000 0.572 27 c N 0.786 119.278 118.600 -0.180 0.000 2.358 27 c HA 0.904 5.475 4.570 0.001 0.000 0.342 27 c C 0.581 174.621 174.090 -0.083 0.000 1.234 27 c CA -0.254 55.983 56.329 -0.153 0.000 1.969 27 c CB 0.765 43.135 42.510 -0.233 0.000 2.346 27 c HN 1.048 nan 8.230 nan 0.000 0.525 28 R N 2.023 122.499 120.500 -0.039 0.000 2.725 28 R HA 0.708 5.049 4.340 0.001 0.000 0.277 28 R C -1.162 175.145 176.300 0.012 0.000 0.987 28 R CA -0.822 55.267 56.100 -0.017 0.000 0.901 28 R CB 1.301 31.591 30.300 -0.017 0.000 1.207 28 R HN 0.735 nan 8.270 nan 0.000 0.463 29 M N 3.087 122.695 119.600 0.013 0.000 2.080 29 M HA 0.283 4.764 4.480 0.001 0.000 0.350 29 M C -1.432 174.880 176.300 0.020 0.000 1.143 29 M CA -0.318 54.998 55.300 0.026 0.000 1.064 29 M CB 0.724 33.339 32.600 0.025 0.000 1.429 29 M HN 0.623 nan 8.290 nan 0.000 0.418 30 D N 4.136 124.551 120.400 0.024 0.000 2.217 30 D HA 0.319 4.960 4.640 0.001 0.000 0.243 30 D C 0.845 177.157 176.300 0.020 0.000 1.054 30 D CA -0.091 53.922 54.000 0.021 0.000 0.838 30 D CB 2.099 42.912 40.800 0.023 0.000 1.162 30 D HN 0.587 nan 8.370 nan 0.000 0.472 31 V N 1.790 121.714 119.914 0.017 0.000 3.191 31 V HA -0.267 3.853 4.120 0.001 0.000 0.181 31 V C 1.232 177.334 176.094 0.014 0.000 0.444 31 V CA 1.408 63.716 62.300 0.014 0.000 1.114 31 V CB -1.965 29.866 31.823 0.012 0.000 1.275 31 V HN 1.055 nan 8.190 nan 0.000 1.153 32 G N -1.600 107.211 108.800 0.018 0.000 2.148 32 G HA2 0.023 3.983 3.960 0.001 0.000 0.203 32 G HA3 0.023 3.983 3.960 0.001 0.000 0.203 32 G C -0.089 174.827 174.900 0.026 0.000 0.993 32 G CA 0.526 45.638 45.100 0.020 0.000 0.661 32 G HN 1.811 nan 8.290 nan 0.000 0.518 33 S N -1.085 114.636 115.700 0.035 0.000 2.546 33 S HA 0.729 5.199 4.470 0.001 0.000 0.274 33 S C -0.880 173.771 174.600 0.085 0.000 1.121 33 S CA -0.632 57.600 58.200 0.052 0.000 0.887 33 S CB 1.482 64.702 63.200 0.033 0.000 1.094 33 S HN 0.938 nan 8.310 nan 0.000 0.474 34 L N 4.130 125.444 121.223 0.151 0.000 2.290 34 L HA 0.592 4.932 4.340 0.001 0.000 0.284 34 L C -0.107 176.942 176.870 0.298 0.000 1.078 34 L CA 0.507 55.474 54.840 0.212 0.000 0.815 34 L CB 1.096 43.338 42.059 0.305 0.000 1.162 34 L HN 0.738 nan 8.230 nan 0.000 0.435 35 S N 3.201 119.008 115.700 0.179 0.000 2.500 35 S HA 0.783 5.253 4.470 0.001 0.000 0.301 35 S C -0.782 173.867 174.600 0.082 0.000 1.092 35 S CA -0.839 57.467 58.200 0.176 0.000 1.030 35 S CB 1.322 64.572 63.200 0.084 0.000 1.031 35 S HN 0.589 nan 8.310 nan 0.000 0.483 36 c N 1.853 120.501 118.600 0.080 0.000 2.563 36 c HA 1.003 5.574 4.570 0.001 0.000 0.314 36 c C 1.174 175.248 174.090 -0.027 0.000 1.199 36 c CA 0.492 56.768 56.329 -0.087 0.000 1.564 36 c CB 0.396 42.675 42.510 -0.384 0.000 2.173 36 c HN 1.666 nan 8.230 nan 0.000 0.485 37 G N 1.443 110.188 108.800 -0.091 0.000 2.598 37 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 37 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 37 G C 0.102 174.973 174.900 -0.049 0.000 1.302 37 G CA 0.609 45.650 45.100 -0.098 0.000 0.903 37 G HN 0.703 nan 8.290 nan 0.000 0.575 38 Y N -0.358 119.948 120.300 0.010 0.000 2.102 38 Y HA -0.013 4.538 4.550 0.001 0.000 0.280 38 Y C 2.557 178.282 175.900 -0.292 0.000 1.178 38 Y CA 2.930 60.946 58.100 -0.140 0.000 1.146 38 Y CB -0.296 38.087 38.460 -0.127 0.000 0.968 38 Y HN 0.357 nan 8.280 nan 0.000 0.504 39 F N -1.033 119.057 119.950 0.234 0.000 2.653 39 F HA 0.182 4.710 4.527 0.001 0.000 0.304 39 F C 0.364 176.282 175.800 0.197 0.000 1.092 39 F CA -0.371 57.735 58.000 0.177 0.000 1.279 39 F CB 0.107 39.176 39.000 0.115 0.000 1.044 39 F HN -0.189 nan 8.300 nan 0.000 0.564 40 Q N 1.173 121.111 119.800 0.229 0.000 2.453 40 Q HA -0.206 4.135 4.340 0.001 0.000 0.330 40 Q C -0.298 175.746 176.000 0.073 0.000 1.417 40 Q CA 0.627 56.508 55.803 0.129 0.000 0.902 40 Q CB -1.834 26.966 28.738 0.103 0.000 1.154 40 Q HN 0.499 nan 8.270 nan 0.000 0.395 41 I N 1.052 121.695 120.570 0.121 0.000 2.416 41 I HA 0.043 4.214 4.170 0.001 0.000 0.288 41 I C 1.096 177.388 176.117 0.292 0.000 1.051 41 I CA 0.211 61.530 61.300 0.032 0.000 1.375 41 I CB 0.629 38.754 38.000 0.208 0.000 1.407 41 I HN -0.035 nan 8.210 nan 0.000 0.516 42 K N 4.588 125.044 120.400 0.093 0.000 2.090 42 K HA 0.172 4.493 4.320 0.001 0.000 0.250 42 K C 0.705 177.187 176.600 -0.196 0.000 1.004 42 K CA -0.549 55.803 56.287 0.108 0.000 0.919 42 K CB 0.995 33.492 32.500 -0.005 0.000 1.045 42 K HN 0.521 nan 8.250 nan 0.000 0.471 43 Q N 1.142 120.443 119.800 -0.832 0.000 2.050 43 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 43 Q C -0.986 174.795 176.000 -0.364 0.000 0.980 43 Q CA 1.729 56.761 55.803 -1.285 0.000 0.840 43 Q CB -0.631 27.174 28.738 -1.555 0.000 0.898 43 Q HN 0.374 nan 8.270 nan 0.000 0.424 44 P HA -0.178 nan 4.420 nan 0.000 0.218 44 P C 0.485 177.858 177.300 0.121 0.000 1.148 44 P CA 1.031 64.124 63.100 -0.012 0.000 0.822 44 P CB -0.204 31.493 31.700 -0.004 0.000 0.784 45 Y N -1.294 119.007 120.300 0.003 0.000 2.145 45 Y HA -0.191 4.359 4.550 0.001 0.000 0.286 45 Y C 2.352 178.350 175.900 0.162 0.000 1.145 45 Y CA 1.424 59.561 58.100 0.061 0.000 1.148 45 Y CB -0.970 37.395 38.460 -0.158 0.000 0.981 45 Y HN -0.058 nan 8.280 nan 0.000 0.507 46 W N 0.654 122.082 121.300 0.213 0.000 2.388 46 W HA -0.192 4.468 4.660 0.001 0.000 0.294 46 W C 1.963 178.536 176.519 0.090 0.000 1.212 46 W CA 2.242 59.700 57.345 0.188 0.000 1.271 46 W CB -0.450 29.116 29.460 0.177 0.000 1.126 46 W HN 0.100 nan 8.180 nan 0.000 0.535 47 I N 0.503 121.123 120.570 0.084 0.000 2.179 47 I HA -0.324 3.847 4.170 0.001 0.000 0.242 47 I C 1.949 177.976 176.117 -0.150 0.000 1.088 47 I CA 1.870 63.109 61.300 -0.101 0.000 1.357 47 I CB -0.618 37.394 38.000 0.020 0.000 1.051 47 I HN -0.143 nan 8.210 nan 0.000 0.409 48 D N 0.236 120.619 120.400 -0.029 0.000 2.219 48 D HA -0.138 4.502 4.640 0.001 0.000 0.205 48 D C 2.032 178.244 176.300 -0.146 0.000 0.970 48 D CA 1.141 55.119 54.000 -0.037 0.000 0.851 48 D CB -0.265 40.633 40.800 0.164 0.000 0.943 48 D HN 0.513 nan 8.370 nan 0.000 0.488 49 c N -1.151 117.379 118.600 -0.117 0.000 2.573 49 c HA 0.599 5.170 4.570 0.001 0.000 0.273 49 c C 1.668 175.621 174.090 -0.229 0.000 1.346 49 c CA 0.138 56.384 56.329 -0.139 0.000 1.702 49 c CB -0.766 41.735 42.510 -0.016 0.000 1.751 49 c HN 0.359 nan 8.230 nan 0.000 0.583 50 G N 0.624 109.239 108.800 -0.308 0.000 2.134 50 G HA2 -0.207 3.753 3.960 0.001 0.000 0.209 50 G HA3 -0.207 3.753 3.960 0.001 0.000 0.209 50 G C 0.181 174.816 174.900 -0.442 0.000 0.993 50 G CA -0.010 44.906 45.100 -0.307 0.000 0.669 50 G HN 0.735 nan 8.290 nan 0.000 0.519 51 K N -0.986 118.905 120.400 -0.850 0.000 3.278 51 K HA -0.165 4.155 4.320 0.001 0.000 0.270 51 K C -2.014 174.231 176.600 -0.591 0.000 0.955 51 K CA 0.904 56.304 56.287 -1.478 0.000 0.723 51 K CB -1.175 30.726 32.500 -0.998 0.000 1.382 51 K HN 0.582 nan 8.250 nan 0.000 0.461 52 P HA 0.191 nan 4.420 nan 0.000 0.274 52 P C 0.931 178.468 177.300 0.394 0.000 1.231 52 P CA 0.990 64.143 63.100 0.089 0.000 0.790 52 P CB 1.267 33.028 31.700 0.102 0.000 0.951 53 G N 2.071 111.038 108.800 0.277 0.000 2.693 53 G HA2 -0.263 3.698 3.960 0.001 0.000 0.226 53 G HA3 -0.263 3.698 3.960 0.001 0.000 0.226 53 G C 0.695 175.778 174.900 0.305 0.000 1.354 53 G CA 0.206 45.474 45.100 0.281 0.000 0.873 53 G HN 0.493 nan 8.290 nan 0.000 0.562 54 K N 0.817 121.352 120.400 0.225 0.000 2.076 54 K HA 0.166 4.486 4.320 0.001 0.000 0.204 54 K C 0.700 177.424 176.600 0.206 0.000 1.051 54 K CA 1.933 58.326 56.287 0.175 0.000 0.949 54 K CB -0.092 32.465 32.500 0.094 0.000 0.726 54 K HN 0.853 nan 8.250 nan 0.000 0.443 55 D N -3.792 116.677 120.400 0.114 0.000 2.692 55 D HA -0.034 4.606 4.640 0.001 0.000 0.290 55 D C 0.011 175.862 176.300 -0.749 0.000 1.281 55 D CA -0.845 53.043 54.000 -0.187 0.000 0.804 55 D CB -0.329 40.402 40.800 -0.116 0.000 1.331 55 D HN -0.056 nan 8.370 nan 0.000 0.432 56 W N 1.100 121.408 121.300 -1.652 0.000 2.315 56 W HA -0.101 4.559 4.660 0.000 0.000 0.323 56 W C 1.443 177.531 176.519 -0.717 0.000 1.233 56 W CA 2.038 58.365 57.345 -1.697 0.000 1.267 56 W CB -0.328 28.536 29.460 -0.995 0.000 1.160 56 W HN 0.453 nan 8.180 nan 0.000 0.474 57 K N 0.111 120.089 120.400 -0.703 0.000 2.103 57 K HA -0.119 4.202 4.320 0.001 0.000 0.204 57 K C 2.413 178.798 176.600 -0.359 0.000 1.052 57 K CA 1.866 57.730 56.287 -0.704 0.000 0.945 57 K CB -0.573 31.539 32.500 -0.646 0.000 0.722 57 K HN 0.272 nan 8.250 nan 0.000 0.443 58 S N 0.916 116.472 115.700 -0.240 0.000 2.368 58 S HA -0.196 4.275 4.470 0.001 0.000 0.224 58 S C 2.381 176.966 174.600 -0.024 0.000 1.029 58 S CA 1.143 59.280 58.200 -0.104 0.000 0.988 58 S CB -0.837 62.331 63.200 -0.054 0.000 0.838 58 S HN 0.449 nan 8.310 nan 0.000 0.462 59 c N 1.950 120.541 118.600 -0.015 0.000 2.413 59 c HA -0.023 4.547 4.570 0.001 0.000 0.276 59 c C 3.016 177.210 174.090 0.174 0.000 1.236 59 c CA 1.395 57.811 56.329 0.146 0.000 1.735 59 c CB -1.795 40.910 42.510 0.325 0.000 2.031 59 c HN 0.652 nan 8.230 nan 0.000 0.474 60 S N 0.278 116.019 115.700 0.068 0.000 2.399 60 S HA -0.153 4.318 4.470 0.001 0.000 0.231 60 S C 1.446 176.153 174.600 0.179 0.000 1.022 60 S CA 1.449 59.730 58.200 0.136 0.000 0.983 60 S CB -0.693 62.485 63.200 -0.037 0.000 0.803 60 S HN 0.761 nan 8.310 nan 0.000 0.480 61 N N 0.847 119.593 118.700 0.077 0.000 2.314 61 N HA 0.035 4.776 4.740 0.001 0.000 0.200 61 N C -0.453 175.231 175.510 0.289 0.000 1.135 61 N CA 0.023 53.111 53.050 0.063 0.000 0.835 61 N CB 0.374 38.822 38.487 -0.064 0.000 0.989 61 N HN 0.292 nan 8.380 nan 0.000 0.478 62 D N 0.887 121.497 120.400 0.351 0.000 2.391 62 D HA 0.111 4.751 4.640 0.001 0.000 0.245 62 D C 0.836 177.288 176.300 0.252 0.000 1.069 62 D CA -0.419 53.759 54.000 0.297 0.000 0.831 62 D CB 1.879 42.789 40.800 0.182 0.000 1.204 62 D HN 0.013 nan 8.370 nan 0.000 0.503 63 I N 4.219 124.796 120.570 0.012 0.000 2.286 63 I HA -0.249 3.921 4.170 0.001 0.000 0.248 63 I C 1.878 178.031 176.117 0.060 0.000 1.115 63 I CA 1.140 62.275 61.300 -0.276 0.000 1.392 63 I CB 0.086 37.760 38.000 -0.543 0.000 1.065 63 I HN 0.421 nan 8.210 nan 0.000 0.418 64 N N -0.519 118.218 118.700 0.062 0.000 2.135 64 N HA -0.218 4.522 4.740 0.001 0.000 0.186 64 N C 2.074 177.666 175.510 0.137 0.000 1.027 64 N CA 1.668 54.776 53.050 0.097 0.000 0.849 64 N CB -0.373 38.149 38.487 0.059 0.000 1.002 64 N HN 0.503 nan 8.380 nan 0.000 0.425 65 c N 0.064 118.760 118.600 0.159 0.000 2.453 65 c HA -0.031 4.539 4.570 0.001 0.000 0.277 65 c C 3.014 177.248 174.090 0.239 0.000 1.262 65 c CA 1.695 58.143 56.329 0.197 0.000 1.718 65 c CB -1.595 41.050 42.510 0.226 0.000 2.031 65 c HN 0.700 nan 8.230 nan 0.000 0.480 66 S N 1.324 117.196 115.700 0.287 0.000 2.368 66 S HA -0.164 4.307 4.470 0.001 0.000 0.225 66 S C 1.869 176.529 174.600 0.101 0.000 1.030 66 S CA 2.048 60.448 58.200 0.334 0.000 0.999 66 S CB -1.016 62.515 63.200 0.553 0.000 0.844 66 S HN 0.858 nan 8.310 nan 0.000 0.459 67 S N 2.124 117.876 115.700 0.088 0.000 2.402 67 S HA -0.040 4.431 4.470 0.001 0.000 0.229 67 S C 1.873 176.416 174.600 -0.095 0.000 1.021 67 S CA 1.072 59.166 58.200 -0.176 0.000 0.974 67 S CB -0.567 62.717 63.200 0.141 0.000 0.800 67 S HN 0.634 nan 8.310 nan 0.000 0.484 68 K N 0.511 120.928 120.400 0.030 0.000 2.057 68 K HA -0.127 4.194 4.320 0.001 0.000 0.207 68 K C 2.488 179.103 176.600 0.024 0.000 1.049 68 K CA 1.402 57.705 56.287 0.026 0.000 0.931 68 K CB -0.687 31.849 32.500 0.060 0.000 0.714 68 K HN 0.508 nan 8.250 nan 0.000 0.440 69 c N 0.275 118.929 118.600 0.090 0.000 2.432 69 c HA -0.091 4.480 4.570 0.001 0.000 0.277 69 c C 2.468 176.655 174.090 0.163 0.000 1.249 69 c CA 0.980 57.402 56.329 0.156 0.000 1.725 69 c CB -0.773 41.939 42.510 0.337 0.000 2.028 69 c HN 0.394 nan 8.230 nan 0.000 0.477 70 V N 1.285 121.244 119.914 0.075 0.000 2.287 70 V HA -0.269 3.851 4.120 0.001 0.000 0.248 70 V C 2.762 178.844 176.094 -0.020 0.000 1.053 70 V CA 2.252 64.577 62.300 0.043 0.000 1.027 70 V CB -0.895 30.698 31.823 -0.383 0.000 0.646 70 V HN 0.577 nan 8.190 nan 0.000 0.447 71 Q N -0.192 119.540 119.800 -0.114 0.000 2.061 71 Q HA -0.266 4.075 4.340 0.001 0.000 0.204 71 Q C 2.278 178.213 176.000 -0.107 0.000 0.984 71 Q CA 1.936 57.649 55.803 -0.149 0.000 0.846 71 Q CB -0.382 28.282 28.738 -0.123 0.000 0.902 71 Q HN 0.728 nan 8.270 nan 0.000 0.421 72 Q N -0.928 118.834 119.800 -0.063 0.000 2.172 72 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 72 Q C 1.810 177.743 176.000 -0.113 0.000 0.964 72 Q CA 0.712 56.461 55.803 -0.090 0.000 0.855 72 Q CB -0.114 28.571 28.738 -0.089 0.000 0.918 72 Q HN 0.354 nan 8.270 nan 0.000 0.444 73 Y N 0.933 121.116 120.300 -0.195 0.000 2.145 73 Y HA -0.258 4.293 4.550 0.001 0.000 0.286 73 Y C 2.088 177.924 175.900 -0.107 0.000 1.145 73 Y CA 1.406 59.360 58.100 -0.244 0.000 1.148 73 Y CB 0.119 38.318 38.460 -0.436 0.000 0.981 73 Y HN 0.075 nan 8.280 nan 0.000 0.507 74 M N -0.170 119.473 119.600 0.071 0.000 2.175 74 M HA -0.144 4.337 4.480 0.001 0.000 0.264 74 M C 2.114 178.401 176.300 -0.022 0.000 1.063 74 M CA 1.527 56.857 55.300 0.050 0.000 1.119 74 M CB -1.167 31.333 32.600 -0.166 0.000 1.377 74 M HN 0.105 nan 8.290 nan 0.000 0.415 75 K N 0.666 121.005 120.400 -0.102 0.000 2.103 75 K HA -0.144 4.176 4.320 0.001 0.000 0.207 75 K C 2.145 178.659 176.600 -0.143 0.000 1.048 75 K CA 1.512 57.739 56.287 -0.100 0.000 0.930 75 K CB -0.252 32.179 32.500 -0.115 0.000 0.716 75 K HN 0.267 nan 8.250 nan 0.000 0.444 76 R N -1.569 118.761 120.500 -0.283 0.000 2.062 76 R HA -0.076 4.264 4.340 0.001 0.000 0.229 76 R C 1.661 177.721 176.300 -0.401 0.000 1.128 76 R CA 1.713 57.523 56.100 -0.484 0.000 0.960 76 R CB -0.191 29.586 30.300 -0.872 0.000 0.855 76 R HN 0.346 nan 8.270 nan 0.000 0.432 77 Y N -1.347 118.866 120.300 -0.145 0.000 2.559 77 Y HA 0.286 4.837 4.550 0.001 0.000 0.279 77 Y C 2.218 178.224 175.900 0.176 0.000 1.117 77 Y CA 0.077 58.184 58.100 0.011 0.000 1.263 77 Y CB 0.231 38.552 38.460 -0.231 0.000 1.230 77 Y HN 0.181 nan 8.280 nan 0.000 0.528 78 A N 0.398 123.386 122.820 0.279 0.000 1.972 78 A HA -0.192 4.128 4.320 0.001 0.000 0.219 78 A C 2.206 179.919 177.584 0.215 0.000 1.169 78 A CA 2.252 54.450 52.037 0.268 0.000 0.635 78 A CB -1.223 18.009 19.000 0.388 0.000 0.810 78 A HN 0.513 nan 8.150 nan 0.000 0.446 79 T N -2.716 111.946 114.554 0.179 0.000 2.698 79 T HA -0.210 4.141 4.350 0.001 0.000 0.260 79 T C 1.895 176.661 174.700 0.111 0.000 1.044 79 T CA 1.700 63.871 62.100 0.119 0.000 1.149 79 T CB -0.772 68.139 68.868 0.072 0.000 0.864 79 T HN 0.607 nan 8.240 nan 0.000 0.419 80 H N 0.639 119.732 119.070 0.038 0.000 2.352 80 H HA -0.065 4.491 4.556 0.001 0.000 0.299 80 H C 1.354 176.621 175.328 -0.102 0.000 1.097 80 H CA 1.699 57.712 56.048 -0.059 0.000 1.311 80 H CB -0.633 29.064 29.762 -0.109 0.000 1.377 80 H HN 0.537 nan 8.280 nan 0.000 0.504 81 Y N 0.474 120.825 120.300 0.085 0.000 2.462 81 Y HA 0.175 4.726 4.550 0.001 0.000 0.293 81 Y C 0.370 176.336 175.900 0.110 0.000 1.195 81 Y CA 0.188 58.325 58.100 0.062 0.000 1.276 81 Y CB 0.089 38.640 38.460 0.151 0.000 1.082 81 Y HN 0.114 nan 8.280 nan 0.000 0.514 82 R N -1.596 118.993 120.500 0.148 0.000 3.422 82 R HA -0.209 4.131 4.340 0.001 0.000 0.267 82 R C -0.481 175.936 176.300 0.195 0.000 1.074 82 R CA 0.336 56.511 56.100 0.125 0.000 0.718 82 R CB -2.870 27.466 30.300 0.061 0.000 1.157 82 R HN 0.241 nan 8.270 nan 0.000 0.440 83 c N 0.686 119.348 118.600 0.103 0.000 2.657 83 c HA 0.249 4.819 4.570 0.001 0.000 0.404 83 c C -1.280 172.750 174.090 -0.100 0.000 1.291 83 c CA -1.104 55.173 56.329 -0.086 0.000 2.218 83 c CB 0.245 42.675 42.510 -0.134 0.000 2.687 83 c HN 0.258 nan 8.230 nan 0.000 0.634 84 P HA 0.157 nan 4.420 nan 0.000 0.267 84 P C -0.604 176.476 177.300 -0.367 0.000 1.205 84 P CA 0.332 63.308 63.100 -0.207 0.000 0.765 84 P CB 0.148 31.711 31.700 -0.227 0.000 0.828 85 L N 3.788 124.835 121.223 -0.293 0.000 2.536 85 L HA 0.230 4.570 4.340 0.001 0.000 0.242 85 L C 0.525 177.085 176.870 -0.517 0.000 1.280 85 L CA -0.173 54.422 54.840 -0.409 0.000 1.221 85 L CB -1.161 40.915 42.059 0.029 0.000 1.449 85 L HN 0.508 nan 8.230 nan 0.000 0.405 86 N N -1.938 116.230 118.700 -0.886 0.000 2.902 86 N HA 0.126 4.867 4.740 0.001 0.000 0.268 86 N C 0.435 175.606 175.510 -0.565 0.000 1.450 86 N CA -0.832 51.929 53.050 -0.481 0.000 0.819 86 N CB 0.655 38.991 38.487 -0.252 0.000 1.540 86 N HN -0.041 nan 8.380 nan 0.000 0.545 87 c N -0.420 118.096 118.600 -0.140 0.000 2.413 87 c HA -0.110 4.461 4.570 0.001 0.000 0.276 87 c C 2.328 176.219 174.090 -0.331 0.000 1.248 87 c CA 1.749 58.084 56.329 0.011 0.000 1.742 87 c CB -1.310 41.331 42.510 0.219 0.000 2.017 87 c HN 0.910 nan 8.230 nan 0.000 0.481 88 E N -0.108 119.558 120.200 -0.891 0.000 2.038 88 E HA -0.144 4.207 4.350 0.001 0.000 0.195 88 E C 2.250 178.403 176.600 -0.745 0.000 1.000 88 E CA 1.715 57.196 56.400 -1.530 0.000 0.803 88 E CB -0.584 28.124 29.700 -1.654 0.000 0.750 88 E HN 0.697 nan 8.360 nan 0.000 0.448 89 G N 0.023 108.449 108.800 -0.624 0.000 2.446 89 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 89 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 89 G C 1.370 176.114 174.900 -0.260 0.000 1.168 89 G CA 0.920 45.728 45.100 -0.487 0.000 0.771 89 G HN 0.321 nan 8.290 nan 0.000 0.551 90 F N 1.496 121.402 119.950 -0.073 0.000 2.146 90 F HA 0.046 4.574 4.527 0.001 0.000 0.298 90 F C 3.174 179.030 175.800 0.094 0.000 1.096 90 F CA 0.450 58.468 58.000 0.029 0.000 1.275 90 F CB -0.126 38.892 39.000 0.030 0.000 1.008 90 F HN 0.240 nan 8.300 nan 0.000 0.480 91 A N 0.739 123.719 122.820 0.266 0.000 1.902 91 A HA -0.192 4.129 4.320 0.001 0.000 0.217 91 A C 2.179 179.924 177.584 0.269 0.000 1.181 91 A CA 1.566 53.839 52.037 0.393 0.000 0.623 91 A CB -0.659 18.672 19.000 0.550 0.000 0.818 91 A HN 0.315 nan 8.150 nan 0.000 0.443 92 R N -0.624 119.948 120.500 0.121 0.000 2.090 92 R HA -0.054 4.286 4.340 0.001 0.000 0.228 92 R C 2.046 178.352 176.300 0.010 0.000 1.110 92 R CA 1.097 57.218 56.100 0.035 0.000 0.973 92 R CB -0.211 30.061 30.300 -0.047 0.000 0.869 92 R HN 0.506 nan 8.270 nan 0.000 0.440 93 E N 0.153 120.401 120.200 0.080 0.000 2.051 93 E HA -0.229 4.122 4.350 0.001 0.000 0.192 93 E C 1.861 178.579 176.600 0.197 0.000 0.991 93 E CA 1.422 57.918 56.400 0.160 0.000 0.799 93 E CB -0.335 29.544 29.700 0.297 0.000 0.748 93 E HN 0.430 nan 8.360 nan 0.000 0.449 94 H N 1.176 120.310 119.070 0.107 0.000 2.352 94 H HA -0.059 4.498 4.556 0.001 0.000 0.299 94 H C 1.947 177.161 175.328 -0.190 0.000 1.097 94 H CA 2.028 58.083 56.048 0.011 0.000 1.311 94 H CB -0.020 29.756 29.762 0.024 0.000 1.377 94 H HN 0.112 nan 8.280 nan 0.000 0.504 95 N N -0.808 117.711 118.700 -0.301 0.000 2.250 95 N HA -0.071 4.669 4.740 0.001 0.000 0.181 95 N C 1.696 177.062 175.510 -0.240 0.000 1.017 95 N CA 1.087 53.848 53.050 -0.482 0.000 0.866 95 N CB -0.012 38.000 38.487 -0.792 0.000 0.985 95 N HN 0.465 nan 8.380 nan 0.000 0.429 96 G N -0.765 107.951 108.800 -0.141 0.000 3.062 96 G HA2 0.444 4.404 3.960 0.001 0.000 0.228 96 G HA3 0.444 4.404 3.960 0.001 0.000 0.228 96 G C 0.507 175.360 174.900 -0.078 0.000 1.094 96 G CA 0.449 45.494 45.100 -0.092 0.000 0.782 96 G HN 0.631 nan 8.290 nan 0.000 0.541 97 G N 0.048 108.827 108.800 -0.035 0.000 2.548 97 G HA2 -0.109 3.852 3.960 0.001 0.000 0.208 97 G HA3 -0.109 3.852 3.960 0.001 0.000 0.208 97 G C -1.791 173.068 174.900 -0.069 0.000 1.308 97 G CA -0.135 44.966 45.100 0.003 0.000 0.924 97 G HN -0.022 nan 8.290 nan 0.000 0.540 98 P HA -0.026 nan 4.420 nan 0.000 0.217 98 P C 1.055 177.882 177.300 -0.789 0.000 1.148 98 P CA 1.859 64.477 63.100 -0.802 0.000 0.828 98 P CB 0.032 30.949 31.700 -1.305 0.000 0.783 99 N N -1.610 116.676 118.700 -0.691 0.000 2.351 99 N HA 0.081 4.821 4.740 0.001 0.000 0.254 99 N C 1.441 176.827 175.510 -0.207 0.000 1.241 99 N CA -0.055 52.700 53.050 -0.493 0.000 0.883 99 N CB 0.074 38.257 38.487 -0.506 0.000 1.202 99 N HN -0.041 nan 8.380 nan 0.000 0.512 100 G N 0.398 109.097 108.800 -0.169 0.000 2.462 100 G HA2 -0.287 3.674 3.960 0.001 0.000 0.220 100 G HA3 -0.287 3.674 3.960 0.001 0.000 0.220 100 G C 1.788 176.622 174.900 -0.109 0.000 1.121 100 G CA 1.038 46.078 45.100 -0.100 0.000 0.758 100 G HN 0.623 nan 8.290 nan 0.000 0.559 101 c N -1.216 117.269 118.600 -0.191 0.000 2.437 101 c HA 0.131 4.702 4.570 0.001 0.000 0.283 101 c C 1.746 175.616 174.090 -0.367 0.000 1.424 101 c CA 0.341 56.485 56.329 -0.307 0.000 1.782 101 c CB -1.144 41.114 42.510 -0.419 0.000 1.833 101 c HN 0.455 nan 8.230 nan 0.000 0.532 102 H N 0.405 119.451 119.070 -0.040 0.000 2.528 102 H HA 0.354 4.910 4.556 0.001 0.000 0.282 102 H C 0.273 175.588 175.328 -0.022 0.000 1.097 102 H CA 0.473 56.506 56.048 -0.026 0.000 1.121 102 H CB 0.276 30.032 29.762 -0.011 0.000 1.590 102 H HN 0.505 nan 8.280 nan 0.000 0.553 103 S N 0.731 116.459 115.700 0.046 0.000 2.473 103 S HA 0.207 4.678 4.470 0.001 0.000 0.307 103 S C 1.351 175.972 174.600 0.034 0.000 1.094 103 S CA -0.342 57.877 58.200 0.032 0.000 1.070 103 S CB 1.107 64.309 63.200 0.004 0.000 1.019 103 S HN 0.375 nan 8.310 nan 0.000 0.480 104 S N 4.746 120.471 115.700 0.041 0.000 2.447 104 S HA -0.150 4.320 4.470 0.001 0.000 0.233 104 S C 1.654 176.288 174.600 0.057 0.000 1.006 104 S CA 0.768 58.998 58.200 0.050 0.000 0.957 104 S CB -0.459 62.769 63.200 0.045 0.000 0.773 104 S HN 0.882 nan 8.310 nan 0.000 0.507 105 R N 1.596 122.123 120.500 0.045 0.000 2.307 105 R HA 0.041 4.381 4.340 0.001 0.000 0.199 105 R C 1.568 177.908 176.300 0.065 0.000 1.000 105 R CA 1.260 57.389 56.100 0.049 0.000 1.023 105 R CB -1.095 29.223 30.300 0.030 0.000 0.908 105 R HN 0.574 nan 8.270 nan 0.000 0.473 106 T N -1.999 112.597 114.554 0.069 0.000 3.107 106 T HA 0.200 4.551 4.350 0.001 0.000 0.249 106 T C 1.737 176.558 174.700 0.202 0.000 1.096 106 T CA -0.184 61.978 62.100 0.102 0.000 1.012 106 T CB 0.007 68.901 68.868 0.043 0.000 0.977 106 T HN 0.142 nan 8.240 nan 0.000 0.527 107 L N 0.297 121.625 121.223 0.176 0.000 2.093 107 L HA 0.012 4.352 4.340 0.001 0.000 0.208 107 L C 2.898 179.912 176.870 0.240 0.000 1.085 107 L CA 0.947 55.927 54.840 0.233 0.000 0.755 107 L CB -0.385 41.777 42.059 0.171 0.000 0.904 107 L HN 0.114 nan 8.230 nan 0.000 0.435 108 K N -0.385 120.121 120.400 0.177 0.000 2.063 108 K HA -0.250 4.071 4.320 0.001 0.000 0.208 108 K C 2.056 178.756 176.600 0.166 0.000 1.048 108 K CA 1.712 58.081 56.287 0.136 0.000 0.928 108 K CB -0.608 31.957 32.500 0.108 0.000 0.713 108 K HN 0.282 nan 8.250 nan 0.000 0.442 109 Y N 0.354 120.722 120.300 0.114 0.000 2.128 109 Y HA -0.270 4.280 4.550 0.001 0.000 0.284 109 Y C 2.338 178.351 175.900 0.188 0.000 1.154 109 Y CA 1.857 60.037 58.100 0.134 0.000 1.149 109 Y CB -0.403 38.147 38.460 0.149 0.000 0.976 109 Y HN 0.284 nan 8.280 nan 0.000 0.505 110 W N 1.437 122.845 121.300 0.179 0.000 2.358 110 W HA -0.216 4.445 4.660 0.001 0.000 0.303 110 W C 1.671 178.188 176.519 -0.004 0.000 1.208 110 W CA 1.973 59.366 57.345 0.081 0.000 1.274 110 W CB -0.143 29.384 29.460 0.110 0.000 1.138 110 W HN 0.252 nan 8.180 nan 0.000 0.515 111 E N 0.561 120.689 120.200 -0.120 0.000 2.085 111 E HA -0.286 4.065 4.350 0.001 0.000 0.194 111 E C 2.055 178.500 176.600 -0.258 0.000 0.994 111 E CA 1.679 57.927 56.400 -0.253 0.000 0.801 111 E CB -0.568 29.083 29.700 -0.081 0.000 0.743 111 E HN 0.166 nan 8.360 nan 0.000 0.453 112 L N 0.955 122.068 121.223 -0.183 0.000 2.056 112 L HA -0.083 4.258 4.340 0.001 0.000 0.207 112 L C 2.140 178.860 176.870 -0.250 0.000 1.078 112 L CA 1.232 55.959 54.840 -0.187 0.000 0.749 112 L CB -0.409 41.563 42.059 -0.145 0.000 0.901 112 L HN 0.159 nan 8.230 nan 0.000 0.433 113 L N -0.752 120.275 121.223 -0.326 0.000 2.013 113 L HA -0.315 4.025 4.340 0.001 0.000 0.212 113 L C 2.469 179.166 176.870 -0.288 0.000 1.073 113 L CA 1.723 56.385 54.840 -0.296 0.000 0.753 113 L CB -0.272 41.654 42.059 -0.221 0.000 0.890 113 L HN 0.426 nan 8.230 nan 0.000 0.432 114 Q N -0.517 119.011 119.800 -0.453 0.000 2.291 114 Q HA -0.207 4.134 4.340 0.001 0.000 0.206 114 Q C 1.770 177.619 176.000 -0.253 0.000 0.976 114 Q CA 1.279 56.820 55.803 -0.437 0.000 0.875 114 Q CB 0.026 28.375 28.738 -0.649 0.000 0.927 114 Q HN 0.539 nan 8.270 nan 0.000 0.450 115 K N 0.159 120.430 120.400 -0.215 0.000 2.426 115 K HA 0.131 4.452 4.320 0.001 0.000 0.193 115 K C 0.158 176.694 176.600 -0.107 0.000 1.028 115 K CA -0.023 56.178 56.287 -0.143 0.000 1.047 115 K CB 0.390 32.814 32.500 -0.127 0.000 0.821 115 K HN 0.149 nan 8.250 nan 0.000 0.513 116 I N 3.335 123.838 120.570 -0.112 0.000 2.618 116 I HA 0.019 4.189 4.170 0.001 0.000 0.284 116 I C -2.200 173.883 176.117 -0.058 0.000 1.146 116 I CA -2.187 59.067 61.300 -0.077 0.000 1.425 116 I CB 0.256 38.212 38.000 -0.075 0.000 1.383 116 I HN -0.227 nan 8.210 nan 0.000 0.562 117 P HA -0.027 nan 4.420 nan 0.000 0.260 117 P C 0.795 178.084 177.300 -0.017 0.000 1.172 117 P CA 0.875 63.959 63.100 -0.028 0.000 0.760 117 P CB 0.448 32.136 31.700 -0.020 0.000 0.773 118 G N 1.970 110.761 108.800 -0.014 0.000 2.195 118 G HA2 -0.306 3.655 3.960 0.001 0.000 0.246 118 G HA3 -0.306 3.655 3.960 0.001 0.000 0.246 118 G C 0.844 175.743 174.900 -0.000 0.000 0.984 118 G CA 0.143 45.243 45.100 -0.000 0.000 0.633 118 G HN 0.565 nan 8.290 nan 0.000 0.525 119 c N 0.901 119.487 118.600 -0.023 0.000 3.038 119 c HA 0.424 4.995 4.570 0.001 0.000 0.279 119 c C 1.210 175.260 174.090 -0.066 0.000 1.276 119 c CA -0.232 56.078 56.329 -0.032 0.000 1.697 119 c CB -0.484 41.993 42.510 -0.054 0.000 2.032 119 c HN 0.515 nan 8.230 nan 0.000 0.636 120 K N 1.345 121.706 120.400 -0.065 0.000 2.447 120 K HA 0.325 4.645 4.320 0.001 0.000 0.281 120 K C 1.183 177.763 176.600 -0.034 0.000 1.031 120 K CA 1.107 57.346 56.287 -0.080 0.000 1.019 120 K CB -0.020 32.444 32.500 -0.061 0.000 0.918 120 K HN 0.489 nan 8.250 nan 0.000 0.476 121 G N 2.520 111.298 108.800 -0.036 0.000 2.179 121 G HA2 -0.263 3.697 3.960 0.001 0.000 0.257 121 G HA3 -0.263 3.697 3.960 0.001 0.000 0.257 121 G C 0.090 175.057 174.900 0.113 0.000 1.010 121 G CA 0.271 45.401 45.100 0.050 0.000 0.736 121 G HN 0.599 nan 8.290 nan 0.000 0.513 122 V N 0.003 119.993 119.914 0.127 0.000 2.673 122 V HA 0.461 4.582 4.120 0.001 0.000 0.303 122 V C 0.663 176.910 176.094 0.255 0.000 1.046 122 V CA 0.295 62.702 62.300 0.178 0.000 1.126 122 V CB 0.954 32.880 31.823 0.172 0.000 0.934 122 V HN 0.331 nan 8.190 nan 0.000 0.487 123 K N 0.000 120.504 120.400 0.173 0.000 2.780 123 K HA 0.000 4.320 4.320 0.001 0.000 0.191 123 K CA 0.000 56.369 56.287 0.137 0.000 0.838 123 K CB 0.000 32.557 32.500 0.096 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543