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 2f99_1_D DATA FIRST_RESID 1 DATA SEQUENCE RSEQIAAVRR MVEAYNTGKT DDVADYIHPE YMNPGTLEFT SLRGPELFAI DATA SEQUENCE NVAWVKKTFS EEARLEEVGI EERADWVRAR LVLYGRHVGE MVGMAPTGRL DATA SEQUENCE FSGEQIHLLH FVDGKIHHHR DWPDYQGTYR QLGEPWPETE HRR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.273 176.300 -0.045 0.000 0.893 1 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 1 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 2 S N 2.394 118.062 115.700 -0.053 0.000 2.510 2 S HA 0.075 4.543 4.470 -0.003 0.000 0.279 2 S C 1.106 175.645 174.600 -0.102 0.000 1.284 2 S CA -0.118 58.032 58.200 -0.082 0.000 1.059 2 S CB 0.913 64.061 63.200 -0.087 0.000 0.901 2 S HN 0.495 nan 8.310 nan 0.000 0.491 3 E N 4.003 124.129 120.200 -0.124 0.000 2.150 3 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 3 E C 1.925 178.405 176.600 -0.200 0.000 0.985 3 E CA 1.203 57.526 56.400 -0.128 0.000 0.814 3 E CB -0.172 29.463 29.700 -0.108 0.000 0.752 3 E HN 0.791 nan 8.360 nan 0.000 0.466 4 Q N 0.172 119.751 119.800 -0.368 0.000 2.020 4 Q HA -0.081 4.257 4.340 -0.003 0.000 0.202 4 Q C 2.409 178.262 176.000 -0.244 0.000 0.982 4 Q CA 1.101 56.484 55.803 -0.700 0.000 0.838 4 Q CB -0.149 27.996 28.738 -0.988 0.000 0.899 4 Q HN 0.287 nan 8.270 nan 0.000 0.423 5 I N 0.660 121.142 120.570 -0.148 0.000 2.226 5 I HA -0.291 3.878 4.170 -0.003 0.000 0.245 5 I C 2.451 178.543 176.117 -0.042 0.000 1.100 5 I CA 0.934 62.206 61.300 -0.047 0.000 1.374 5 I CB -0.455 37.523 38.000 -0.037 0.000 1.057 5 I HN 0.174 nan 8.210 nan 0.000 0.413 6 A N 0.853 123.633 122.820 -0.066 0.000 1.908 6 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 6 A C 2.556 180.079 177.584 -0.102 0.000 1.181 6 A CA 2.067 54.061 52.037 -0.072 0.000 0.627 6 A CB -0.873 18.087 19.000 -0.067 0.000 0.818 6 A HN 0.450 nan 8.150 nan 0.000 0.445 7 A N -0.644 122.137 122.820 -0.064 0.000 1.902 7 A HA -0.006 4.312 4.320 -0.003 0.000 0.217 7 A C 2.219 179.701 177.584 -0.169 0.000 1.181 7 A CA 1.812 53.796 52.037 -0.089 0.000 0.623 7 A CB -0.942 18.188 19.000 0.216 0.000 0.818 7 A HN 0.434 nan 8.150 nan 0.000 0.443 8 V N 0.103 120.025 119.914 0.013 0.000 2.407 8 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 8 V C 2.589 178.633 176.094 -0.083 0.000 1.055 8 V CA 2.154 64.441 62.300 -0.021 0.000 1.049 8 V CB -0.859 31.005 31.823 0.069 0.000 0.662 8 V HN 0.518 nan 8.190 nan 0.000 0.455 9 R N -0.197 120.252 120.500 -0.085 0.000 2.120 9 R HA -0.100 4.239 4.340 -0.003 0.000 0.234 9 R C 2.528 178.753 176.300 -0.126 0.000 1.123 9 R CA 1.219 57.274 56.100 -0.076 0.000 0.975 9 R CB -0.316 29.951 30.300 -0.056 0.000 0.866 9 R HN 0.495 nan 8.270 nan 0.000 0.446 10 R N 0.324 120.658 120.500 -0.277 0.000 2.075 10 R HA -0.072 4.267 4.340 -0.003 0.000 0.232 10 R C 2.360 178.443 176.300 -0.362 0.000 1.126 10 R CA 1.356 57.207 56.100 -0.415 0.000 0.963 10 R CB -0.274 29.532 30.300 -0.824 0.000 0.858 10 R HN 0.223 nan 8.270 nan 0.000 0.435 11 M N 0.697 120.052 119.600 -0.409 0.000 2.080 11 M HA -0.188 4.290 4.480 -0.003 0.000 0.260 11 M C 1.979 178.434 176.300 0.257 0.000 1.068 11 M CA 1.764 57.058 55.300 -0.010 0.000 1.109 11 M CB 0.010 32.562 32.600 -0.081 0.000 1.342 11 M HN 0.027 nan 8.290 nan 0.000 0.405 12 V N 0.664 120.684 119.914 0.177 0.000 2.343 12 V HA -0.260 3.859 4.120 -0.003 0.000 0.247 12 V C 2.239 178.471 176.094 0.230 0.000 1.051 12 V CA 2.297 64.752 62.300 0.258 0.000 1.036 12 V CB -0.941 30.943 31.823 0.102 0.000 0.654 12 V HN 0.552 nan 8.190 nan 0.000 0.451 13 E N 0.833 121.102 120.200 0.115 0.000 2.110 13 E HA -0.194 4.155 4.350 -0.003 0.000 0.193 13 E C 2.097 178.769 176.600 0.120 0.000 0.988 13 E CA 1.620 58.074 56.400 0.090 0.000 0.804 13 E CB -0.453 29.266 29.700 0.032 0.000 0.745 13 E HN 0.527 nan 8.360 nan 0.000 0.458 14 A N -0.417 122.491 122.820 0.146 0.000 1.902 14 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 14 A C 2.081 179.690 177.584 0.040 0.000 1.181 14 A CA 1.617 53.722 52.037 0.113 0.000 0.623 14 A CB -1.053 18.084 19.000 0.229 0.000 0.818 14 A HN 0.484 nan 8.150 nan 0.000 0.443 15 Y N 0.401 120.797 120.300 0.160 0.000 2.224 15 Y HA -0.208 4.339 4.550 -0.006 0.000 0.289 15 Y C 2.638 178.596 175.900 0.096 0.000 1.146 15 Y CA 1.411 59.584 58.100 0.122 0.000 1.182 15 Y CB -0.198 38.365 38.460 0.172 0.000 0.983 15 Y HN 0.320 nan 8.280 nan 0.000 0.524 16 N N -0.627 118.219 118.700 0.243 0.000 2.080 16 N HA -0.137 4.602 4.740 -0.003 0.000 0.189 16 N C 2.005 177.573 175.510 0.096 0.000 1.036 16 N CA 2.189 55.326 53.050 0.144 0.000 0.846 16 N CB -0.787 37.762 38.487 0.104 0.000 1.015 16 N HN 0.446 nan 8.380 nan 0.000 0.423 17 T N -3.270 111.333 114.554 0.080 0.000 3.043 17 T HA 0.198 4.547 4.350 -0.003 0.000 0.263 17 T C 1.501 176.226 174.700 0.042 0.000 1.094 17 T CA 1.075 63.205 62.100 0.051 0.000 1.127 17 T CB -0.004 68.890 68.868 0.043 0.000 0.905 17 T HN 0.315 nan 8.240 nan 0.000 0.490 18 G N 1.639 110.465 108.800 0.043 0.000 2.189 18 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.267 18 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.267 18 G C 0.016 174.913 174.900 -0.005 0.000 0.975 18 G CA 0.283 45.389 45.100 0.010 0.000 0.644 18 G HN 0.650 nan 8.290 nan 0.000 0.537 19 K N 1.078 121.487 120.400 0.015 0.000 2.285 19 K HA 0.443 4.761 4.320 -0.003 0.000 0.286 19 K C 0.994 177.614 176.600 0.033 0.000 1.072 19 K CA 0.546 56.845 56.287 0.021 0.000 0.913 19 K CB 0.716 33.236 32.500 0.032 0.000 1.067 19 K HN 0.344 nan 8.250 nan 0.000 0.479 20 T N -1.907 112.654 114.554 0.011 0.000 3.231 20 T HA 0.037 4.385 4.350 -0.003 0.000 0.292 20 T C 0.778 175.480 174.700 0.004 0.000 1.001 20 T CA -0.401 61.708 62.100 0.015 0.000 0.920 20 T CB 0.178 69.017 68.868 -0.048 0.000 1.140 20 T HN 0.327 nan 8.240 nan 0.000 0.525 21 D N 3.085 123.491 120.400 0.009 0.000 2.182 21 D HA -0.131 4.507 4.640 -0.003 0.000 0.201 21 D C 1.172 177.465 176.300 -0.012 0.000 0.986 21 D CA 1.599 55.598 54.000 -0.002 0.000 0.847 21 D CB 0.101 40.904 40.800 0.005 0.000 0.942 21 D HN 0.726 nan 8.370 nan 0.000 0.467 22 D N -0.427 119.976 120.400 0.005 0.000 2.462 22 D HA -0.057 4.581 4.640 -0.003 0.000 0.221 22 D C 1.853 178.087 176.300 -0.110 0.000 1.173 22 D CA 0.031 54.026 54.000 -0.008 0.000 0.831 22 D CB -0.322 40.512 40.800 0.058 0.000 1.001 22 D HN 0.172 nan 8.370 nan 0.000 0.499 23 V N -1.669 118.125 119.914 -0.200 0.000 2.594 23 V HA -0.067 4.051 4.120 -0.003 0.000 0.253 23 V C 2.446 178.140 176.094 -0.666 0.000 1.069 23 V CA 1.359 63.306 62.300 -0.589 0.000 1.082 23 V CB -1.228 30.448 31.823 -0.244 0.000 0.680 23 V HN 0.214 nan 8.190 nan 0.000 0.469 24 A N 0.473 123.093 122.820 -0.332 0.000 2.125 24 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 24 A C 1.801 179.247 177.584 -0.230 0.000 1.156 24 A CA 1.803 53.689 52.037 -0.252 0.000 0.671 24 A CB -0.777 18.137 19.000 -0.144 0.000 0.794 24 A HN 0.573 nan 8.150 nan 0.000 0.459 25 D N -1.426 118.845 120.400 -0.214 0.000 2.178 25 D HA -0.139 4.500 4.640 -0.003 0.000 0.201 25 D C 1.243 177.548 176.300 0.009 0.000 0.980 25 D CA 1.980 55.948 54.000 -0.053 0.000 0.842 25 D CB -0.172 40.683 40.800 0.091 0.000 0.948 25 D HN 0.885 nan 8.370 nan 0.000 0.472 26 Y N -2.530 117.718 120.300 -0.086 0.000 2.590 26 Y HA 0.356 4.902 4.550 -0.006 0.000 0.263 26 Y C 0.067 175.859 175.900 -0.180 0.000 1.069 26 Y CA -0.690 57.356 58.100 -0.090 0.000 1.242 26 Y CB 0.495 38.910 38.460 -0.077 0.000 1.357 26 Y HN -0.289 nan 8.280 nan 0.000 0.556 27 I N 3.383 123.671 120.570 -0.469 0.000 2.321 27 I HA 0.167 4.335 4.170 -0.003 0.000 0.291 27 I C 0.208 176.219 176.117 -0.177 0.000 0.998 27 I CA -0.692 60.351 61.300 -0.428 0.000 1.227 27 I CB 0.361 37.934 38.000 -0.711 0.000 1.368 27 I HN 0.316 nan 8.210 nan 0.000 0.466 28 H N 9.216 128.229 119.070 -0.096 0.000 2.897 28 H HA 0.084 4.638 4.556 -0.003 0.000 0.347 28 H C -1.490 173.849 175.328 0.019 0.000 1.068 28 H CA -0.839 55.214 56.048 0.008 0.000 1.426 28 H CB 1.603 31.434 29.762 0.115 0.000 1.410 28 H HN 0.313 nan 8.280 nan 0.000 0.597 29 P HA -0.157 nan 4.420 nan 0.000 0.218 29 P C 0.228 177.648 177.300 0.200 0.000 1.146 29 P CA 1.474 64.601 63.100 0.046 0.000 0.813 29 P CB 0.252 31.923 31.700 -0.048 0.000 0.778 30 E N -2.205 118.265 120.200 0.450 0.000 2.465 30 E HA 0.020 4.368 4.350 -0.003 0.000 0.195 30 E C 0.136 176.698 176.600 -0.063 0.000 1.028 30 E CA -0.716 55.787 56.400 0.172 0.000 0.899 30 E CB -0.367 29.423 29.700 0.150 0.000 1.032 30 E HN 0.259 nan 8.360 nan 0.000 0.468 31 Y N 2.315 122.566 120.300 -0.082 0.000 2.895 31 Y HA -0.095 4.455 4.550 -0.001 0.000 0.334 31 Y C -0.063 175.753 175.900 -0.141 0.000 1.261 31 Y CA 0.567 58.574 58.100 -0.155 0.000 1.560 31 Y CB 0.304 38.727 38.460 -0.062 0.000 1.253 31 Y HN -0.024 nan 8.280 nan 0.000 0.582 32 M N 6.858 126.003 119.600 -0.759 0.000 2.433 32 M HA 0.300 4.778 4.480 -0.003 0.000 0.290 32 M C -2.182 173.586 176.300 -0.887 0.000 1.173 32 M CA -0.674 54.251 55.300 -0.625 0.000 0.905 32 M CB 2.048 34.444 32.600 -0.340 0.000 1.692 32 M HN 0.839 nan 8.290 nan 0.000 0.462 33 N N 5.823 124.163 118.700 -0.601 0.000 2.491 33 N HA 0.448 5.186 4.740 -0.003 0.000 0.274 33 N C -2.339 172.991 175.510 -0.299 0.000 1.023 33 N CA -1.624 51.125 53.050 -0.501 0.000 0.902 33 N CB 2.213 40.493 38.487 -0.344 0.000 1.267 33 N HN 0.359 nan 8.380 nan 0.000 0.503 34 P HA -0.037 nan 4.420 nan 0.000 0.219 34 P C 1.140 178.378 177.300 -0.103 0.000 1.146 34 P CA 0.863 63.885 63.100 -0.131 0.000 0.808 34 P CB 0.145 31.820 31.700 -0.043 0.000 0.779 35 G N -0.053 108.686 108.800 -0.101 0.000 2.559 35 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.216 35 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.216 35 G C 1.219 176.111 174.900 -0.013 0.000 1.126 35 G CA 1.275 46.353 45.100 -0.036 0.000 0.778 35 G HN 0.445 nan 8.290 nan 0.000 0.543 36 T N -1.889 112.648 114.554 -0.028 0.000 3.129 36 T HA 0.334 4.682 4.350 -0.003 0.000 0.267 36 T C 1.995 176.650 174.700 -0.076 0.000 1.018 36 T CA -0.364 61.787 62.100 0.085 0.000 0.903 36 T CB 0.095 69.046 68.868 0.138 0.000 1.067 36 T HN 0.111 nan 8.240 nan 0.000 0.549 37 L N 0.890 122.009 121.223 -0.173 0.000 2.127 37 L HA -0.036 4.302 4.340 -0.003 0.000 0.211 37 L C 2.873 179.573 176.870 -0.282 0.000 1.089 37 L CA 1.667 56.400 54.840 -0.178 0.000 0.757 37 L CB -0.392 41.579 42.059 -0.147 0.000 0.899 37 L HN 0.440 nan 8.230 nan 0.000 0.434 38 E N 0.129 119.995 120.200 -0.555 0.000 2.204 38 E HA -0.214 4.134 4.350 -0.003 0.000 0.195 38 E C 1.849 178.077 176.600 -0.620 0.000 0.990 38 E CA 1.310 57.279 56.400 -0.718 0.000 0.821 38 E CB 0.046 29.061 29.700 -1.141 0.000 0.750 38 E HN 0.552 nan 8.360 nan 0.000 0.477 39 F N -0.791 119.103 119.950 -0.092 0.000 2.559 39 F HA 0.232 4.760 4.527 0.002 0.000 0.286 39 F C 1.152 176.919 175.800 -0.055 0.000 1.108 39 F CA 0.114 58.059 58.000 -0.090 0.000 1.436 39 F CB 0.902 39.794 39.000 -0.180 0.000 1.130 39 F HN -0.154 nan 8.300 nan 0.000 0.584 40 T N -1.237 113.367 114.554 0.084 0.000 2.802 40 T HA 0.272 4.620 4.350 -0.003 0.000 0.311 40 T C 0.122 174.832 174.700 0.016 0.000 1.405 40 T CA -0.263 61.871 62.100 0.057 0.000 1.016 40 T CB 1.314 70.227 68.868 0.074 0.000 1.352 40 T HN -0.047 nan 8.240 nan 0.000 0.498 41 S N 1.817 117.527 115.700 0.017 0.000 2.572 41 S HA 0.398 4.866 4.470 -0.003 0.000 0.228 41 S C 0.685 175.296 174.600 0.017 0.000 0.963 41 S CA -0.535 57.668 58.200 0.006 0.000 0.939 41 S CB -0.576 62.627 63.200 0.004 0.000 0.804 41 S HN 0.576 nan 8.310 nan 0.000 0.480 42 L N 1.395 122.638 121.223 0.033 0.000 2.473 42 L HA 0.473 4.812 4.340 -0.003 0.000 0.268 42 L C 0.705 177.609 176.870 0.056 0.000 1.215 42 L CA -0.269 54.599 54.840 0.047 0.000 0.823 42 L CB 0.271 42.366 42.059 0.060 0.000 1.099 42 L HN 0.167 nan 8.230 nan 0.000 0.483 43 R N -0.332 120.210 120.500 0.071 0.000 2.869 43 R HA 0.754 5.092 4.340 -0.003 0.000 0.263 43 R C -0.225 176.163 176.300 0.146 0.000 1.066 43 R CA 0.250 56.408 56.100 0.098 0.000 0.960 43 R CB 1.577 31.909 30.300 0.053 0.000 1.221 43 R HN 0.831 nan 8.270 nan 0.000 0.474 44 G N 1.082 110.016 108.800 0.224 0.000 2.642 44 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.231 44 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.231 44 G C -1.774 173.166 174.900 0.066 0.000 1.338 44 G CA -0.263 44.934 45.100 0.161 0.000 0.883 44 G HN 0.492 nan 8.290 nan 0.000 0.570 45 P HA -0.053 nan 4.420 nan 0.000 0.218 45 P C 1.371 178.665 177.300 -0.012 0.000 1.148 45 P CA 1.958 64.996 63.100 -0.105 0.000 0.822 45 P CB -0.059 31.557 31.700 -0.140 0.000 0.784 46 E N -0.012 120.195 120.200 0.011 0.000 2.038 46 E HA -0.174 4.174 4.350 -0.003 0.000 0.195 46 E C 2.024 178.656 176.600 0.052 0.000 1.000 46 E CA 0.866 57.281 56.400 0.024 0.000 0.803 46 E CB -1.356 28.360 29.700 0.027 0.000 0.750 46 E HN 0.131 nan 8.360 nan 0.000 0.448 47 L N -0.014 121.275 121.223 0.110 0.000 2.012 47 L HA -0.147 4.192 4.340 -0.003 0.000 0.210 47 L C 2.098 179.076 176.870 0.180 0.000 1.073 47 L CA 1.697 56.636 54.840 0.165 0.000 0.748 47 L CB -0.663 41.552 42.059 0.260 0.000 0.891 47 L HN 0.168 nan 8.230 nan 0.000 0.431 48 F N 0.475 120.421 119.950 -0.006 0.000 2.095 48 F HA -0.193 4.335 4.527 0.002 0.000 0.298 48 F C 2.325 178.072 175.800 -0.088 0.000 1.104 48 F CA 1.649 59.584 58.000 -0.110 0.000 1.232 48 F CB -0.837 37.883 39.000 -0.467 0.000 0.987 48 F HN 0.182 nan 8.300 nan 0.000 0.475 49 A N 0.734 123.456 122.820 -0.163 0.000 1.908 49 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 49 A C 2.174 179.654 177.584 -0.172 0.000 1.181 49 A CA 2.099 54.008 52.037 -0.214 0.000 0.627 49 A CB -1.492 17.459 19.000 -0.083 0.000 0.818 49 A HN 0.656 nan 8.150 nan 0.000 0.445 50 I N -1.616 118.909 120.570 -0.075 0.000 2.439 50 I HA -0.133 4.036 4.170 -0.003 0.000 0.251 50 I C 1.546 177.667 176.117 0.006 0.000 1.139 50 I CA 2.105 63.395 61.300 -0.017 0.000 1.438 50 I CB -0.485 37.529 38.000 0.024 0.000 1.085 50 I HN 0.080 nan 8.210 nan 0.000 0.427 51 N N 1.446 120.129 118.700 -0.030 0.000 2.120 51 N HA -0.125 4.614 4.740 -0.003 0.000 0.188 51 N C 1.967 177.519 175.510 0.069 0.000 1.024 51 N CA 1.866 54.938 53.050 0.037 0.000 0.852 51 N CB -0.732 37.810 38.487 0.093 0.000 1.003 51 N HN 0.358 nan 8.380 nan 0.000 0.424 52 V N 1.506 121.268 119.914 -0.253 0.000 2.287 52 V HA -0.229 3.889 4.120 -0.003 0.000 0.248 52 V C 2.393 178.479 176.094 -0.013 0.000 1.053 52 V CA 1.893 64.045 62.300 -0.248 0.000 1.027 52 V CB -1.054 30.395 31.823 -0.623 0.000 0.646 52 V HN 0.321 nan 8.190 nan 0.000 0.447 53 A N -1.078 121.722 122.820 -0.035 0.000 1.908 53 A HA -0.305 4.013 4.320 -0.003 0.000 0.218 53 A C 1.975 179.588 177.584 0.047 0.000 1.181 53 A CA 2.095 54.135 52.037 0.004 0.000 0.627 53 A CB -1.020 17.978 19.000 -0.004 0.000 0.818 53 A HN 0.744 nan 8.150 nan 0.000 0.445 54 W N 0.551 121.800 121.300 -0.086 0.000 2.338 54 W HA -0.202 4.462 4.660 0.005 0.000 0.304 54 W C 2.001 178.434 176.519 -0.142 0.000 1.212 54 W CA 2.348 59.617 57.345 -0.127 0.000 1.264 54 W CB -0.240 29.121 29.460 -0.166 0.000 1.142 54 W HN 0.121 nan 8.180 nan 0.000 0.512 55 V N 1.486 121.545 119.914 0.242 0.000 2.295 55 V HA -0.343 3.775 4.120 -0.003 0.000 0.246 55 V C 2.535 178.622 176.094 -0.011 0.000 1.049 55 V CA 2.234 64.629 62.300 0.157 0.000 1.024 55 V CB -0.868 31.242 31.823 0.479 0.000 0.648 55 V HN 0.102 nan 8.190 nan 0.000 0.447 56 K N 0.250 120.668 120.400 0.030 0.000 2.097 56 K HA -0.203 4.116 4.320 -0.003 0.000 0.206 56 K C 2.149 178.693 176.600 -0.092 0.000 1.049 56 K CA 1.437 57.730 56.287 0.009 0.000 0.933 56 K CB -0.303 32.208 32.500 0.019 0.000 0.717 56 K HN 0.468 nan 8.250 nan 0.000 0.442 57 K N 0.751 121.031 120.400 -0.202 0.000 2.025 57 K HA -0.081 4.237 4.320 -0.003 0.000 0.207 57 K C 1.806 178.170 176.600 -0.394 0.000 1.049 57 K CA 1.609 57.735 56.287 -0.269 0.000 0.933 57 K CB 0.082 32.406 32.500 -0.293 0.000 0.714 57 K HN -0.015 nan 8.250 nan 0.000 0.438 58 T N -0.080 114.031 114.554 -0.739 0.000 2.937 58 T HA 0.024 4.372 4.350 -0.003 0.000 0.260 58 T C 0.752 175.186 174.700 -0.443 0.000 1.051 58 T CA 0.716 62.262 62.100 -0.923 0.000 1.141 58 T CB -0.006 67.621 68.868 -2.068 0.000 0.879 58 T HN 0.119 nan 8.240 nan 0.000 0.459 59 F N 2.136 122.026 119.950 -0.101 0.000 2.654 59 F HA 0.454 4.977 4.527 -0.006 0.000 0.303 59 F C 0.930 176.771 175.800 0.068 0.000 1.099 59 F CA -0.918 57.153 58.000 0.119 0.000 1.270 59 F CB -0.807 38.343 39.000 0.250 0.000 1.024 59 F HN 0.168 nan 8.300 nan 0.000 0.548 60 S N -0.714 115.064 115.700 0.130 0.000 3.273 60 S HA -0.175 4.293 4.470 -0.003 0.000 0.842 60 S C 0.737 175.374 174.600 0.062 0.000 1.077 60 S CA -0.131 58.111 58.200 0.070 0.000 1.159 60 S CB -0.413 62.833 63.200 0.077 0.000 0.798 60 S HN 0.234 nan 8.310 nan 0.000 0.271 61 E N 1.418 121.636 120.200 0.031 0.000 2.209 61 E HA -0.142 4.207 4.350 -0.003 0.000 0.196 61 E C 1.627 178.251 176.600 0.041 0.000 0.993 61 E CA 1.804 58.222 56.400 0.031 0.000 0.819 61 E CB -0.267 29.442 29.700 0.014 0.000 0.745 61 E HN 0.822 nan 8.360 nan 0.000 0.477 62 E N 0.322 120.544 120.200 0.037 0.000 2.502 62 E HA 0.134 4.482 4.350 -0.003 0.000 0.194 62 E C 0.331 176.951 176.600 0.033 0.000 1.062 62 E CA -0.189 56.226 56.400 0.025 0.000 0.867 62 E CB 0.285 29.989 29.700 0.008 0.000 0.888 62 E HN 0.076 nan 8.360 nan 0.000 0.510 63 A N 1.894 124.758 122.820 0.073 0.000 2.540 63 A HA 0.068 4.386 4.320 -0.003 0.000 0.239 63 A C 0.188 177.824 177.584 0.087 0.000 1.061 63 A CA 0.547 52.639 52.037 0.092 0.000 0.758 63 A CB 0.265 19.387 19.000 0.202 0.000 0.991 63 A HN 0.115 nan 8.150 nan 0.000 0.502 64 R N 1.406 121.947 120.500 0.070 0.000 2.686 64 R HA 0.544 4.882 4.340 -0.003 0.000 0.286 64 R C -1.470 174.900 176.300 0.116 0.000 0.969 64 R CA -0.709 55.431 56.100 0.066 0.000 0.898 64 R CB 1.831 32.110 30.300 -0.035 0.000 1.183 64 R HN 0.707 nan 8.270 nan 0.000 0.456 65 L N 3.527 124.814 121.223 0.107 0.000 2.295 65 L HA 0.316 4.655 4.340 -0.003 0.000 0.281 65 L C -0.343 176.576 176.870 0.082 0.000 1.018 65 L CA -0.522 54.376 54.840 0.096 0.000 0.841 65 L CB 1.328 43.424 42.059 0.062 0.000 1.218 65 L HN 0.423 nan 8.230 nan 0.000 0.424 66 E N 3.396 123.662 120.200 0.111 0.000 2.266 66 E HA 0.179 4.528 4.350 -0.003 0.000 0.277 66 E C -0.655 175.983 176.600 0.064 0.000 1.018 66 E CA -0.372 56.074 56.400 0.077 0.000 0.840 66 E CB 2.241 32.004 29.700 0.105 0.000 1.082 66 E HN 0.449 nan 8.360 nan 0.000 0.395 67 E N 2.162 122.386 120.200 0.039 0.000 2.146 67 E HA 0.184 4.533 4.350 -0.003 0.000 0.282 67 E C 0.131 176.753 176.600 0.037 0.000 0.989 67 E CA -0.314 56.104 56.400 0.030 0.000 0.799 67 E CB 1.031 30.742 29.700 0.017 0.000 1.088 67 E HN 0.185 nan 8.360 nan 0.000 0.397 68 V N 3.535 123.475 119.914 0.044 0.000 2.426 68 V HA 0.264 4.382 4.120 -0.003 0.000 0.242 68 V C 0.921 177.038 176.094 0.038 0.000 1.036 68 V CA 1.127 63.454 62.300 0.045 0.000 1.044 68 V CB 0.364 32.219 31.823 0.053 0.000 0.688 68 V HN 0.768 nan 8.190 nan 0.000 0.462 69 G N -0.740 108.084 108.800 0.041 0.000 2.579 69 G HA2 0.623 4.582 3.960 -0.003 0.000 0.292 69 G HA3 0.623 4.582 3.960 -0.003 0.000 0.292 69 G C -1.817 173.110 174.900 0.045 0.000 1.484 69 G CA -0.527 44.597 45.100 0.039 0.000 0.813 69 G HN 0.034 nan 8.290 nan 0.000 0.515 70 I N 1.253 121.848 120.570 0.042 0.000 2.534 70 I HA 0.428 4.596 4.170 -0.003 0.000 0.288 70 I C -0.628 175.520 176.117 0.052 0.000 1.077 70 I CA -0.848 60.482 61.300 0.051 0.000 1.051 70 I CB 2.335 40.358 38.000 0.038 0.000 1.234 70 I HN 0.681 nan 8.210 nan 0.000 0.425 71 E N 6.059 126.302 120.200 0.071 0.000 2.378 71 E HA 0.656 5.004 4.350 -0.003 0.000 0.265 71 E C -1.442 175.212 176.600 0.090 0.000 0.932 71 E CA -0.824 55.617 56.400 0.068 0.000 0.795 71 E CB 2.916 32.656 29.700 0.066 0.000 1.296 71 E HN 0.674 nan 8.360 nan 0.000 0.438 72 E N 0.447 120.694 120.200 0.079 0.000 2.383 72 E HA 0.686 5.035 4.350 -0.003 0.000 0.275 72 E C -1.163 175.499 176.600 0.103 0.000 0.918 72 E CA -1.122 55.339 56.400 0.102 0.000 0.764 72 E CB 2.617 32.347 29.700 0.050 0.000 1.252 72 E HN 0.423 nan 8.360 nan 0.000 0.449 73 R N 1.773 122.366 120.500 0.154 0.000 2.531 73 R HA 0.542 4.880 4.340 -0.003 0.000 0.293 73 R C -0.144 176.279 176.300 0.204 0.000 1.124 73 R CA 0.562 56.747 56.100 0.141 0.000 0.945 73 R CB 1.209 31.579 30.300 0.118 0.000 1.195 73 R HN 1.023 nan 8.270 nan 0.000 0.433 74 A N 2.921 125.827 122.820 0.142 0.000 5.308 74 A HA -0.316 4.002 4.320 -0.003 0.000 0.321 74 A C 0.342 178.018 177.584 0.153 0.000 1.849 74 A CA 1.626 53.752 52.037 0.148 0.000 0.713 74 A CB -1.418 17.701 19.000 0.198 0.000 1.360 74 A HN 0.802 nan 8.150 nan 0.000 0.384 75 D N -0.852 119.681 120.400 0.221 0.000 2.319 75 D HA 0.290 4.928 4.640 -0.003 0.000 0.230 75 D C -0.306 176.074 176.300 0.133 0.000 1.094 75 D CA 0.475 54.537 54.000 0.104 0.000 0.856 75 D CB -0.161 40.654 40.800 0.024 0.000 0.915 75 D HN 0.390 nan 8.370 nan 0.000 0.517 76 W N 0.091 121.539 121.300 0.247 0.000 2.666 76 W HA 0.513 5.171 4.660 -0.003 0.000 0.334 76 W C -0.333 176.311 176.519 0.209 0.000 1.051 76 W CA -0.797 56.715 57.345 0.279 0.000 1.224 76 W CB 1.413 30.990 29.460 0.195 0.000 1.405 76 W HN -0.445 nan 8.180 nan 0.000 0.513 77 V N 3.335 123.535 119.914 0.477 0.000 2.604 77 V HA 0.537 4.656 4.120 -0.003 0.000 0.305 77 V C -0.393 175.880 176.094 0.299 0.000 1.043 77 V CA -1.390 61.106 62.300 0.327 0.000 0.888 77 V CB 1.818 33.836 31.823 0.325 0.000 0.995 77 V HN 0.501 nan 8.190 nan 0.000 0.429 78 R N 3.136 123.767 120.500 0.217 0.000 2.393 78 R HA 0.779 5.117 4.340 -0.003 0.000 0.315 78 R C -0.732 175.658 176.300 0.151 0.000 0.952 78 R CA -0.359 55.854 56.100 0.188 0.000 0.842 78 R CB 1.525 31.922 30.300 0.161 0.000 1.163 78 R HN 0.842 nan 8.270 nan 0.000 0.450 79 A N 5.295 128.209 122.820 0.157 0.000 2.303 79 A HA 0.493 4.811 4.320 -0.003 0.000 0.320 79 A C -0.628 177.032 177.584 0.126 0.000 1.192 79 A CA -0.867 51.232 52.037 0.103 0.000 0.821 79 A CB 0.831 19.847 19.000 0.027 0.000 1.188 79 A HN 0.826 nan 8.150 nan 0.000 0.492 80 R N 2.521 123.079 120.500 0.097 0.000 2.215 80 R HA 0.606 4.944 4.340 -0.003 0.000 0.337 80 R C -1.013 175.331 176.300 0.073 0.000 1.010 80 R CA -0.067 56.097 56.100 0.107 0.000 0.871 80 R CB 0.715 31.071 30.300 0.093 0.000 1.134 80 R HN 0.663 nan 8.270 nan 0.000 0.477 81 L N 1.744 123.017 121.223 0.083 0.000 2.283 81 L HA 0.737 5.076 4.340 -0.003 0.000 0.259 81 L C -0.602 176.312 176.870 0.074 0.000 1.027 81 L CA -1.506 53.363 54.840 0.048 0.000 0.828 81 L CB 2.272 44.304 42.059 -0.045 0.000 1.380 81 L HN 0.189 nan 8.230 nan 0.000 0.425 82 V N 1.910 121.870 119.914 0.076 0.000 2.569 82 V HA 0.340 4.459 4.120 -0.003 0.000 0.301 82 V C -0.679 175.456 176.094 0.068 0.000 1.044 82 V CA -0.446 61.883 62.300 0.048 0.000 0.874 82 V CB 2.077 33.934 31.823 0.057 0.000 1.002 82 V HN 0.440 nan 8.190 nan 0.000 0.424 83 L N 5.796 127.007 121.223 -0.020 0.000 2.292 83 L HA 0.609 4.947 4.340 -0.003 0.000 0.284 83 L C -1.159 175.571 176.870 -0.234 0.000 1.065 83 L CA 0.311 55.139 54.840 -0.020 0.000 0.806 83 L CB 0.613 42.679 42.059 0.012 0.000 1.175 83 L HN 0.569 nan 8.230 nan 0.000 0.431 84 Y N 3.743 123.873 120.300 -0.283 0.000 2.446 84 Y HA 0.807 5.355 4.550 -0.003 0.000 0.345 84 Y C 0.637 176.169 175.900 -0.614 0.000 0.984 84 Y CA -0.126 57.688 58.100 -0.478 0.000 1.058 84 Y CB 2.325 40.628 38.460 -0.262 0.000 1.220 84 Y HN 0.784 nan 8.280 nan 0.000 0.455 85 G N 1.790 110.049 108.800 -0.902 0.000 2.554 85 G HA2 0.536 4.494 3.960 -0.003 0.000 0.306 85 G HA3 0.536 4.494 3.960 -0.003 0.000 0.306 85 G C -2.229 172.469 174.900 -0.336 0.000 1.320 85 G CA -1.135 43.656 45.100 -0.516 0.000 0.800 85 G HN 0.503 nan 8.290 nan 0.000 0.481 86 R N -0.179 120.388 120.500 0.112 0.000 2.513 86 R HA 0.369 4.707 4.340 -0.003 0.000 0.301 86 R C -0.944 175.641 176.300 0.474 0.000 0.968 86 R CA -0.714 55.544 56.100 0.262 0.000 0.872 86 R CB 1.207 31.588 30.300 0.135 0.000 1.177 86 R HN 0.754 nan 8.270 nan 0.000 0.444 87 H N 5.053 124.371 119.070 0.413 0.000 3.160 87 H HA 0.137 4.691 4.556 -0.003 0.000 0.257 87 H C 0.456 175.879 175.328 0.159 0.000 1.140 87 H CA -0.000 56.250 56.048 0.338 0.000 1.492 87 H CB 0.692 30.584 29.762 0.216 0.000 1.529 87 H HN 0.474 nan 8.280 nan 0.000 0.490 88 V N 1.876 121.791 119.914 0.001 0.000 3.502 88 V HA 0.478 4.596 4.120 -0.003 0.000 0.288 88 V C 0.789 176.768 176.094 -0.191 0.000 1.461 88 V CA 0.299 62.526 62.300 -0.122 0.000 1.029 88 V CB 0.645 32.450 31.823 -0.029 0.000 0.843 88 V HN 0.631 nan 8.190 nan 0.000 0.438 89 G N -0.048 108.620 108.800 -0.220 0.000 2.533 89 G HA2 0.571 4.529 3.960 -0.003 0.000 0.304 89 G HA3 0.571 4.529 3.960 -0.003 0.000 0.304 89 G C -1.153 173.669 174.900 -0.131 0.000 1.263 89 G CA -0.718 44.253 45.100 -0.215 0.000 0.964 89 G HN 0.206 nan 8.290 nan 0.000 0.479 90 E N 0.070 120.234 120.200 -0.059 0.000 2.502 90 E HA 0.220 4.569 4.350 -0.003 0.000 0.261 90 E C -0.072 176.613 176.600 0.142 0.000 0.974 90 E CA 0.464 56.907 56.400 0.071 0.000 0.936 90 E CB 0.419 30.160 29.700 0.069 0.000 0.926 90 E HN 0.379 nan 8.360 nan 0.000 0.459 91 M N 5.623 125.381 119.600 0.263 0.000 2.106 91 M HA 0.194 4.673 4.480 -0.003 0.000 0.288 91 M C -0.652 175.797 176.300 0.248 0.000 0.941 91 M CA -0.911 54.561 55.300 0.287 0.000 0.934 91 M CB 1.311 34.040 32.600 0.215 0.000 1.551 91 M HN 0.515 nan 8.290 nan 0.000 0.437 92 V N 2.506 122.578 119.914 0.263 0.000 5.257 92 V HA -0.219 3.900 4.120 -0.003 0.000 0.265 92 V C 0.692 176.886 176.094 0.166 0.000 0.646 92 V CA 1.379 63.820 62.300 0.235 0.000 0.650 92 V CB -2.875 29.082 31.823 0.225 0.000 0.424 92 V HN 1.642 nan 8.190 nan 0.000 0.862 93 G N -0.081 108.820 108.800 0.168 0.000 2.179 93 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.260 93 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.260 93 G C -0.024 174.965 174.900 0.148 0.000 0.977 93 G CA 0.386 45.569 45.100 0.138 0.000 0.641 93 G HN 1.193 nan 8.290 nan 0.000 0.533 94 M N 1.256 120.963 119.600 0.177 0.000 2.157 94 M HA 0.635 5.114 4.480 -0.003 0.000 0.354 94 M C 0.770 177.201 176.300 0.219 0.000 1.170 94 M CA -0.087 55.337 55.300 0.206 0.000 1.060 94 M CB 1.711 34.450 32.600 0.230 0.000 1.615 94 M HN 0.410 nan 8.290 nan 0.000 0.460 95 A N 4.960 127.879 122.820 0.166 0.000 2.466 95 A HA 0.423 4.742 4.320 -0.003 0.000 0.238 95 A C -2.387 175.218 177.584 0.035 0.000 1.074 95 A CA -1.083 51.009 52.037 0.092 0.000 0.774 95 A CB -0.720 18.320 19.000 0.068 0.000 1.015 95 A HN 0.471 nan 8.150 nan 0.000 0.498 96 P HA 0.037 nan 4.420 nan 0.000 0.262 96 P C 0.857 178.000 177.300 -0.262 0.000 1.182 96 P CA 0.800 63.596 63.100 -0.505 0.000 0.761 96 P CB 0.537 32.045 31.700 -0.320 0.000 0.795 97 T N -0.814 113.590 114.554 -0.250 0.000 3.022 97 T HA 0.227 4.576 4.350 -0.003 0.000 0.250 97 T C 1.444 176.160 174.700 0.027 0.000 1.060 97 T CA 0.494 62.619 62.100 0.042 0.000 1.013 97 T CB -0.634 68.372 68.868 0.230 0.000 0.982 97 T HN 0.579 nan 8.240 nan 0.000 0.508 98 G N 2.238 111.027 108.800 -0.019 0.000 2.166 98 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.260 98 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.260 98 G C 0.113 175.072 174.900 0.098 0.000 0.986 98 G CA -0.154 44.964 45.100 0.031 0.000 0.683 98 G HN 0.601 nan 8.290 nan 0.000 0.527 99 R N -0.120 120.479 120.500 0.166 0.000 2.297 99 R HA 0.460 4.799 4.340 -0.003 0.000 0.308 99 R C 1.027 177.475 176.300 0.247 0.000 1.029 99 R CA -0.668 55.536 56.100 0.174 0.000 0.929 99 R CB 0.856 31.253 30.300 0.162 0.000 1.046 99 R HN 0.304 nan 8.270 nan 0.000 0.461 100 L N 4.408 125.728 121.223 0.161 0.000 2.483 100 L HA 0.182 4.521 4.340 -0.003 0.000 0.276 100 L C 0.175 177.162 176.870 0.195 0.000 1.213 100 L CA 0.494 55.407 54.840 0.121 0.000 0.843 100 L CB -0.044 42.043 42.059 0.047 0.000 1.107 100 L HN 0.541 nan 8.230 nan 0.000 0.487 101 F N 0.331 120.258 119.950 -0.039 0.000 2.686 101 F HA 0.706 5.230 4.527 -0.004 0.000 0.311 101 F C -0.753 174.936 175.800 -0.186 0.000 1.128 101 F CA -0.857 57.078 58.000 -0.108 0.000 0.946 101 F CB 1.832 40.747 39.000 -0.141 0.000 1.336 101 F HN 0.275 nan 8.300 nan 0.000 0.457 102 S N 0.492 116.059 115.700 -0.222 0.000 2.546 102 S HA 0.847 5.315 4.470 -0.003 0.000 0.272 102 S C -1.021 173.446 174.600 -0.222 0.000 1.140 102 S CA 0.049 57.940 58.200 -0.515 0.000 0.920 102 S CB 1.511 64.158 63.200 -0.921 0.000 1.083 102 S HN 1.686 nan 8.310 nan 0.000 0.476 103 G N 2.794 111.474 108.800 -0.200 0.000 2.740 103 G HA2 0.511 4.470 3.960 -0.003 0.000 0.296 103 G HA3 0.511 4.470 3.960 -0.003 0.000 0.296 103 G C -1.356 173.494 174.900 -0.083 0.000 1.439 103 G CA -0.665 44.383 45.100 -0.086 0.000 1.066 103 G HN 0.691 nan 8.290 nan 0.000 0.527 104 E N 0.695 120.865 120.200 -0.051 0.000 2.418 104 E HA 0.253 4.601 4.350 -0.003 0.000 0.261 104 E C -0.057 176.566 176.600 0.039 0.000 1.070 104 E CA 0.428 56.830 56.400 0.002 0.000 0.931 104 E CB 0.735 30.448 29.700 0.021 0.000 0.954 104 E HN 0.461 nan 8.360 nan 0.000 0.439 105 Q N 1.361 121.222 119.800 0.102 0.000 2.389 105 Q HA 0.485 4.824 4.340 -0.003 0.000 0.277 105 Q C -0.975 175.182 176.000 0.261 0.000 1.082 105 Q CA -0.882 55.023 55.803 0.169 0.000 0.810 105 Q CB 2.153 31.045 28.738 0.256 0.000 1.374 105 Q HN 0.355 nan 8.270 nan 0.000 0.422 106 I N 2.034 122.773 120.570 0.282 0.000 2.436 106 I HA 0.355 4.524 4.170 -0.003 0.000 0.289 106 I C -0.464 175.758 176.117 0.175 0.000 1.010 106 I CA -0.352 61.133 61.300 0.309 0.000 1.098 106 I CB 1.356 39.593 38.000 0.395 0.000 1.266 106 I HN 0.565 nan 8.210 nan 0.000 0.434 107 H N 6.092 125.195 119.070 0.055 0.000 2.495 107 H HA 0.475 5.029 4.556 -0.003 0.000 0.348 107 H C -1.075 174.277 175.328 0.041 0.000 1.113 107 H CA -1.007 55.067 56.048 0.044 0.000 1.195 107 H CB 3.102 32.969 29.762 0.175 0.000 1.521 107 H HN 0.184 nan 8.280 nan 0.000 0.509 108 L N 4.616 125.899 121.223 0.100 0.000 2.325 108 L HA 0.292 4.630 4.340 -0.003 0.000 0.281 108 L C -0.820 176.250 176.870 0.333 0.000 1.004 108 L CA -0.565 54.398 54.840 0.204 0.000 0.823 108 L CB 1.391 43.502 42.059 0.087 0.000 1.236 108 L HN 0.442 nan 8.230 nan 0.000 0.415 109 L N 3.381 124.812 121.223 0.346 0.000 2.362 109 L HA 0.424 4.762 4.340 -0.003 0.000 0.275 109 L C -0.594 176.336 176.870 0.101 0.000 0.998 109 L CA -0.707 54.235 54.840 0.170 0.000 0.820 109 L CB 1.504 43.562 42.059 -0.002 0.000 1.270 109 L HN 0.573 nan 8.230 nan 0.000 0.415 110 H N 2.573 121.433 119.070 -0.349 0.000 2.476 110 H HA 0.547 5.101 4.556 -0.003 0.000 0.328 110 H C -1.282 173.778 175.328 -0.447 0.000 1.073 110 H CA -0.414 55.138 56.048 -0.828 0.000 1.229 110 H CB 0.951 29.898 29.762 -1.359 0.000 1.432 110 H HN 0.248 nan 8.280 nan 0.000 0.477 111 F N 4.261 123.783 119.950 -0.715 0.000 2.394 111 F HA 0.456 4.982 4.527 -0.003 0.000 0.340 111 F C -0.277 175.093 175.800 -0.715 0.000 1.105 111 F CA -0.483 57.224 58.000 -0.488 0.000 1.124 111 F CB 1.309 40.150 39.000 -0.265 0.000 1.145 111 F HN 0.242 nan 8.300 nan 0.000 0.505 112 V N 2.760 122.501 119.914 -0.289 0.000 2.686 112 V HA 0.268 4.386 4.120 -0.003 0.000 0.306 112 V C -0.637 175.463 176.094 0.011 0.000 1.065 112 V CA -1.232 60.885 62.300 -0.306 0.000 0.894 112 V CB 1.808 33.208 31.823 -0.706 0.000 1.004 112 V HN 0.820 nan 8.190 nan 0.000 0.424 113 D N 3.468 123.877 120.400 0.015 0.000 2.911 113 D HA -0.209 4.429 4.640 -0.003 0.000 0.227 113 D C 1.264 177.621 176.300 0.095 0.000 1.164 113 D CA 1.683 55.726 54.000 0.073 0.000 0.782 113 D CB -1.129 39.749 40.800 0.131 0.000 1.094 113 D HN 1.575 nan 8.370 nan 0.000 0.425 114 G N -0.642 108.227 108.800 0.116 0.000 2.179 114 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.260 114 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.260 114 G C 0.264 175.349 174.900 0.309 0.000 0.977 114 G CA 0.912 46.107 45.100 0.159 0.000 0.641 114 G HN 0.510 nan 8.290 nan 0.000 0.533 115 K N -0.602 119.976 120.400 0.296 0.000 2.395 115 K HA 0.656 4.975 4.320 -0.003 0.000 0.247 115 K C 0.178 176.724 176.600 -0.091 0.000 0.973 115 K CA -1.210 55.192 56.287 0.191 0.000 0.828 115 K CB 1.830 34.399 32.500 0.114 0.000 1.272 115 K HN 0.116 nan 8.250 nan 0.000 0.439 116 I N 2.802 123.160 120.570 -0.354 0.000 2.505 116 I HA -0.062 4.106 4.170 -0.003 0.000 0.287 116 I C 1.415 177.507 176.117 -0.042 0.000 1.104 116 I CA 0.348 61.315 61.300 -0.557 0.000 1.387 116 I CB 0.118 37.834 38.000 -0.473 0.000 1.404 116 I HN 0.680 nan 8.210 nan 0.000 0.528 117 H N 6.366 125.304 119.070 -0.220 0.000 2.615 117 H HA 0.175 4.730 4.556 -0.002 0.000 0.275 117 H C -0.236 175.038 175.328 -0.091 0.000 0.981 117 H CA 0.331 56.281 56.048 -0.163 0.000 1.252 117 H CB 0.918 30.456 29.762 -0.374 0.000 1.447 117 H HN 0.586 nan 8.280 nan 0.000 0.498 118 H N -0.232 118.747 119.070 -0.153 0.000 2.865 118 H HA 0.218 4.773 4.556 -0.002 0.000 0.362 118 H C -1.705 173.589 175.328 -0.056 0.000 1.114 118 H CA -0.420 55.525 56.048 -0.172 0.000 1.208 118 H CB 1.490 31.233 29.762 -0.030 0.000 1.727 118 H HN 0.437 nan 8.280 nan 0.000 0.534 119 H N 4.782 123.542 119.070 -0.517 0.000 2.924 119 H HA 0.332 4.885 4.556 -0.004 0.000 0.333 119 H C -1.040 174.119 175.328 -0.281 0.000 0.979 119 H CA -0.697 55.225 56.048 -0.209 0.000 1.326 119 H CB 1.286 31.007 29.762 -0.068 0.000 1.600 119 H HN 0.545 nan 8.280 nan 0.000 0.520 120 R N 4.534 125.042 120.500 0.014 0.000 2.494 120 R HA 0.196 4.534 4.340 -0.003 0.000 0.305 120 R C -1.506 174.522 176.300 -0.453 0.000 0.959 120 R CA -0.656 55.286 56.100 -0.264 0.000 0.864 120 R CB 1.045 31.221 30.300 -0.206 0.000 1.159 120 R HN 0.761 nan 8.270 nan 0.000 0.446 121 D N 3.710 123.748 120.400 -0.604 0.000 2.738 121 D HA 0.188 4.826 4.640 -0.003 0.000 0.237 121 D C -1.030 174.989 176.300 -0.470 0.000 1.123 121 D CA -0.550 53.012 54.000 -0.730 0.000 0.856 121 D CB 1.122 41.300 40.800 -1.036 0.000 1.552 121 D HN 0.441 nan 8.370 nan 0.000 0.480 122 W N 2.277 123.453 121.300 -0.207 0.000 2.363 122 W HA 0.323 4.982 4.660 -0.003 0.000 0.314 122 W C -2.510 173.868 176.519 -0.234 0.000 0.994 122 W CA -2.145 55.121 57.345 -0.132 0.000 1.449 122 W CB 0.885 30.328 29.460 -0.028 0.000 1.248 122 W HN 0.166 nan 8.180 nan 0.000 0.409 123 P HA -0.047 nan 4.420 nan 0.000 0.272 123 P C 0.152 177.243 177.300 -0.348 0.000 1.240 123 P CA 0.041 62.914 63.100 -0.379 0.000 0.791 123 P CB 1.032 32.310 31.700 -0.703 0.000 0.978 124 D N 0.507 120.792 120.400 -0.192 0.000 2.508 124 D HA 0.034 4.673 4.640 -0.003 0.000 0.224 124 D C 0.509 176.755 176.300 -0.091 0.000 1.171 124 D CA 0.090 54.033 54.000 -0.094 0.000 1.006 124 D CB -0.719 40.059 40.800 -0.038 0.000 1.073 124 D HN 0.261 nan 8.370 nan 0.000 0.513 125 Y N 1.238 121.542 120.300 0.006 0.000 2.114 125 Y HA -0.243 4.306 4.550 -0.003 0.000 0.284 125 Y C 2.411 178.306 175.900 -0.007 0.000 1.143 125 Y CA 1.212 59.303 58.100 -0.014 0.000 1.135 125 Y CB -0.031 38.410 38.460 -0.032 0.000 0.980 125 Y HN 0.372 nan 8.280 nan 0.000 0.499 126 Q N -0.576 119.320 119.800 0.161 0.000 2.079 126 Q HA -0.121 4.217 4.340 -0.003 0.000 0.200 126 Q C 2.652 178.716 176.000 0.107 0.000 0.974 126 Q CA 1.210 57.084 55.803 0.118 0.000 0.840 126 Q CB -0.574 28.203 28.738 0.065 0.000 0.898 126 Q HN 0.598 nan 8.270 nan 0.000 0.430 127 G N 0.239 109.073 108.800 0.057 0.000 2.418 127 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.217 127 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.217 127 G C 1.387 176.299 174.900 0.020 0.000 1.158 127 G CA 1.384 46.501 45.100 0.028 0.000 0.771 127 G HN 0.261 nan 8.290 nan 0.000 0.545 128 T N -0.168 114.387 114.554 0.002 0.000 2.708 128 T HA -0.152 4.196 4.350 -0.003 0.000 0.266 128 T C 1.986 176.653 174.700 -0.054 0.000 1.037 128 T CA 1.269 63.320 62.100 -0.082 0.000 1.146 128 T CB -0.357 68.370 68.868 -0.236 0.000 0.865 128 T HN 0.299 nan 8.240 nan 0.000 0.435 129 Y N 2.340 122.575 120.300 -0.108 0.000 2.114 129 Y HA -0.185 4.362 4.550 -0.004 0.000 0.282 129 Y C 2.498 178.352 175.900 -0.077 0.000 1.165 129 Y CA 1.318 59.359 58.100 -0.098 0.000 1.148 129 Y CB -0.272 38.144 38.460 -0.073 0.000 0.972 129 Y HN 0.046 nan 8.280 nan 0.000 0.504 130 R N -0.266 120.201 120.500 -0.055 0.000 2.080 130 R HA -0.235 4.104 4.340 -0.003 0.000 0.236 130 R C 2.256 178.489 176.300 -0.111 0.000 1.137 130 R CA 2.114 58.146 56.100 -0.114 0.000 0.943 130 R CB -0.487 29.796 30.300 -0.029 0.000 0.846 130 R HN 0.506 nan 8.270 nan 0.000 0.431 131 Q N 0.328 120.096 119.800 -0.053 0.000 2.291 131 Q HA -0.057 4.281 4.340 -0.003 0.000 0.205 131 Q C 1.780 177.772 176.000 -0.013 0.000 0.970 131 Q CA 0.794 56.592 55.803 -0.009 0.000 0.876 131 Q CB 0.080 28.851 28.738 0.055 0.000 0.935 131 Q HN 0.383 nan 8.270 nan 0.000 0.455 132 L N -0.728 120.448 121.223 -0.079 0.000 2.599 132 L HA 0.132 4.471 4.340 -0.003 0.000 0.230 132 L C 1.013 177.821 176.870 -0.104 0.000 1.141 132 L CA 0.413 55.216 54.840 -0.062 0.000 0.877 132 L CB -0.266 41.732 42.059 -0.101 0.000 1.009 132 L HN 0.387 nan 8.230 nan 0.000 0.447 133 G N 0.453 109.156 108.800 -0.161 0.000 2.137 133 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.237 133 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.237 133 G C 0.197 174.915 174.900 -0.304 0.000 1.002 133 G CA 0.088 45.090 45.100 -0.163 0.000 0.702 133 G HN 0.570 nan 8.290 nan 0.000 0.515 134 E N -1.085 118.729 120.200 -0.642 0.000 2.222 134 E HA -0.176 4.173 4.350 -0.003 0.000 0.189 134 E C -1.839 174.354 176.600 -0.678 0.000 1.415 134 E CA 0.707 56.383 56.400 -1.207 0.000 0.689 134 E CB -1.024 28.224 29.700 -0.754 0.000 1.107 134 E HN 0.644 nan 8.360 nan 0.000 0.350 135 P HA 0.009 nan 4.420 nan 0.000 0.271 135 P C -0.289 177.037 177.300 0.043 0.000 1.218 135 P CA 0.048 63.124 63.100 -0.039 0.000 0.780 135 P CB 0.453 32.204 31.700 0.085 0.000 0.901 136 W N 2.918 124.288 121.300 0.116 0.000 2.287 136 W HA 0.295 4.953 4.660 -0.003 0.000 0.313 136 W C -1.678 174.906 176.519 0.110 0.000 1.267 136 W CA -1.406 56.011 57.345 0.120 0.000 1.201 136 W CB -0.653 28.852 29.460 0.076 0.000 1.196 136 W HN 0.324 nan 8.180 nan 0.000 0.536 137 P HA -0.058 nan 4.420 nan 0.000 0.268 137 P C 0.521 177.941 177.300 0.199 0.000 1.205 137 P CA 0.151 63.379 63.100 0.212 0.000 0.771 137 P CB 0.713 32.502 31.700 0.149 0.000 0.858 138 E N 0.304 120.595 120.200 0.152 0.000 2.400 138 E HA 0.057 4.405 4.350 -0.003 0.000 0.195 138 E C 0.186 176.843 176.600 0.095 0.000 1.012 138 E CA 0.086 56.557 56.400 0.119 0.000 0.875 138 E CB 0.327 30.091 29.700 0.106 0.000 0.859 138 E HN 0.344 nan 8.360 nan 0.000 0.498 139 T N 0.105 114.711 114.554 0.087 0.000 2.885 139 T HA 0.079 4.428 4.350 -0.003 0.000 0.322 139 T C -0.698 173.991 174.700 -0.019 0.000 1.387 139 T CA -0.561 61.571 62.100 0.053 0.000 1.041 139 T CB 1.851 70.790 68.868 0.118 0.000 1.287 139 T HN 0.261 nan 8.240 nan 0.000 0.491 140 E N 1.425 121.511 120.200 -0.190 0.000 2.489 140 E HA 0.137 4.485 4.350 -0.003 0.000 0.193 140 E C 0.386 176.807 176.600 -0.298 0.000 1.057 140 E CA -0.020 56.228 56.400 -0.252 0.000 0.866 140 E CB 0.067 29.592 29.700 -0.292 0.000 0.916 140 E HN 0.555 nan 8.360 nan 0.000 0.500 141 H N 0.943 120.049 119.070 0.060 0.000 2.497 141 H HA 0.272 4.826 4.556 -0.003 0.000 0.331 141 H C 1.084 176.465 175.328 0.088 0.000 1.457 141 H CA -0.495 55.591 56.048 0.063 0.000 1.459 141 H CB 0.714 30.507 29.762 0.051 0.000 1.728 141 H HN -0.004 nan 8.280 nan 0.000 0.691 142 R N -0.128 120.516 120.500 0.241 0.000 2.090 142 R HA 0.087 4.426 4.340 -0.003 0.000 0.228 142 R C 1.087 177.482 176.300 0.160 0.000 1.110 142 R CA 0.928 57.142 56.100 0.191 0.000 0.973 142 R CB -0.002 30.402 30.300 0.173 0.000 0.869 142 R HN 0.263 nan 8.270 nan 0.000 0.440 143 R N 0.000 120.590 120.500 0.150 0.000 2.786 143 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 143 R CA 0.000 56.188 56.100 0.147 0.000 0.921 143 R CB 0.000 30.361 30.300 0.102 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535