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 2inx_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.496 175.510 -0.024 0.000 1.280 2 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 2 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 3 L N 4.229 125.430 121.223 -0.037 0.000 2.584 3 L HA 0.174 4.514 4.340 0.001 0.000 0.272 3 L C -2.080 174.770 176.870 -0.034 0.000 1.195 3 L CA -0.347 54.481 54.840 -0.020 0.000 0.920 3 L CB -0.283 41.768 42.059 -0.013 0.000 1.173 3 L HN 0.324 nan 8.230 nan 0.000 0.489 4 P HA 0.172 nan 4.420 nan 0.000 0.275 4 P C -0.542 176.707 177.300 -0.085 0.000 1.228 4 P CA -0.479 62.544 63.100 -0.129 0.000 0.786 4 P CB 0.350 31.862 31.700 -0.313 0.000 0.927 5 T N -1.324 113.192 114.554 -0.064 0.000 2.726 5 T HA 0.283 4.633 4.350 0.001 0.000 0.294 5 T C 1.558 176.230 174.700 -0.047 0.000 1.013 5 T CA 0.059 62.151 62.100 -0.013 0.000 0.996 5 T CB 0.079 68.948 68.868 0.001 0.000 1.016 5 T HN 0.378 nan 8.240 nan 0.000 0.529 6 A N 0.266 123.083 122.820 -0.006 0.000 1.908 6 A HA -0.137 4.183 4.320 0.001 0.000 0.218 6 A C 2.517 180.050 177.584 -0.086 0.000 1.181 6 A CA 1.756 53.729 52.037 -0.106 0.000 0.627 6 A CB -1.079 17.786 19.000 -0.226 0.000 0.818 6 A HN 0.920 nan 8.150 nan 0.000 0.445 7 Q N -0.728 119.045 119.800 -0.045 0.000 2.084 7 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 7 Q C 1.986 177.936 176.000 -0.084 0.000 0.978 7 Q CA 1.650 57.422 55.803 -0.051 0.000 0.844 7 Q CB -0.197 28.525 28.738 -0.027 0.000 0.898 7 Q HN 0.787 nan 8.270 nan 0.000 0.426 8 E N 0.001 120.137 120.200 -0.106 0.000 2.106 8 E HA -0.132 4.218 4.350 0.001 0.000 0.192 8 E C 2.115 178.562 176.600 -0.254 0.000 0.984 8 E CA 0.942 57.249 56.400 -0.155 0.000 0.806 8 E CB 0.088 29.696 29.700 -0.153 0.000 0.750 8 E HN 0.092 nan 8.360 nan 0.000 0.458 9 V N 1.655 121.398 119.914 -0.285 0.000 2.287 9 V HA -0.326 3.794 4.120 0.001 0.000 0.248 9 V C 2.300 178.271 176.094 -0.204 0.000 1.053 9 V CA 1.906 63.989 62.300 -0.362 0.000 1.027 9 V CB -0.547 31.137 31.823 -0.232 0.000 0.646 9 V HN 0.298 nan 8.190 nan 0.000 0.447 10 Q N -0.096 119.629 119.800 -0.126 0.000 2.061 10 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 10 Q C 2.413 178.375 176.000 -0.064 0.000 0.984 10 Q CA 1.807 57.567 55.803 -0.071 0.000 0.846 10 Q CB -0.602 28.104 28.738 -0.053 0.000 0.902 10 Q HN 0.727 nan 8.270 nan 0.000 0.421 11 G N 0.937 109.686 108.800 -0.085 0.000 2.418 11 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 11 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 11 G C 1.437 176.298 174.900 -0.065 0.000 1.158 11 G CA 0.479 45.539 45.100 -0.067 0.000 0.771 11 G HN 0.154 nan 8.290 nan 0.000 0.545 12 L N -0.202 120.945 121.223 -0.126 0.000 2.056 12 L HA -0.011 4.330 4.340 0.001 0.000 0.207 12 L C 3.106 180.003 176.870 0.045 0.000 1.078 12 L CA 0.992 55.775 54.840 -0.095 0.000 0.749 12 L CB -0.277 41.579 42.059 -0.338 0.000 0.901 12 L HN 0.232 nan 8.230 nan 0.000 0.433 13 M N -0.932 118.692 119.600 0.040 0.000 2.200 13 M HA -0.126 4.354 4.480 0.001 0.000 0.265 13 M C 2.495 178.845 176.300 0.082 0.000 1.066 13 M CA 1.590 56.950 55.300 0.100 0.000 1.127 13 M CB -0.483 32.165 32.600 0.080 0.000 1.379 13 M HN 0.291 nan 8.290 nan 0.000 0.420 14 A N 0.578 123.419 122.820 0.035 0.000 1.930 14 A HA -0.182 4.138 4.320 0.001 0.000 0.217 14 A C 2.165 179.760 177.584 0.018 0.000 1.175 14 A CA 1.740 53.789 52.037 0.021 0.000 0.627 14 A CB -0.720 18.282 19.000 0.003 0.000 0.815 14 A HN 0.472 nan 8.150 nan 0.000 0.443 15 R N -1.689 118.825 120.500 0.025 0.000 2.080 15 R HA -0.230 4.110 4.340 0.001 0.000 0.236 15 R C 2.077 178.387 176.300 0.016 0.000 1.137 15 R CA 2.132 58.240 56.100 0.013 0.000 0.943 15 R CB -0.660 29.649 30.300 0.016 0.000 0.846 15 R HN 0.587 nan 8.270 nan 0.000 0.431 16 Y N 1.052 121.312 120.300 -0.065 0.000 2.114 16 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 16 Y C 1.969 177.795 175.900 -0.123 0.000 1.165 16 Y CA 1.897 59.940 58.100 -0.095 0.000 1.148 16 Y CB -0.154 38.248 38.460 -0.096 0.000 0.972 16 Y HN 0.077 nan 8.280 nan 0.000 0.504 17 I N 0.563 121.080 120.570 -0.088 0.000 2.286 17 I HA -0.228 3.942 4.170 0.001 0.000 0.248 17 I C 2.198 178.204 176.117 -0.186 0.000 1.115 17 I CA 1.359 62.524 61.300 -0.225 0.000 1.392 17 I CB -1.291 36.623 38.000 -0.143 0.000 1.065 17 I HN 0.332 nan 8.210 nan 0.000 0.418 18 E N 0.852 120.983 120.200 -0.115 0.000 2.118 18 E HA -0.161 4.189 4.350 0.001 0.000 0.195 18 E C 2.399 178.926 176.600 -0.122 0.000 0.992 18 E CA 1.015 57.360 56.400 -0.091 0.000 0.804 18 E CB -0.336 29.330 29.700 -0.055 0.000 0.741 18 E HN 0.487 nan 8.360 nan 0.000 0.458 19 L N -0.021 121.097 121.223 -0.175 0.000 2.179 19 L HA -0.092 4.248 4.340 0.001 0.000 0.208 19 L C 2.436 179.169 176.870 -0.228 0.000 1.096 19 L CA 0.358 55.087 54.840 -0.185 0.000 0.779 19 L CB -0.335 41.606 42.059 -0.197 0.000 0.922 19 L HN -0.023 nan 8.230 nan 0.000 0.443 20 V N 0.223 119.931 119.914 -0.343 0.000 2.287 20 V HA -0.337 3.783 4.120 0.001 0.000 0.248 20 V C 2.225 178.248 176.094 -0.119 0.000 1.053 20 V CA 2.262 64.411 62.300 -0.252 0.000 1.027 20 V CB -0.493 31.130 31.823 -0.333 0.000 0.646 20 V HN 0.475 nan 8.190 nan 0.000 0.447 21 D N 0.381 120.715 120.400 -0.109 0.000 2.123 21 D HA -0.164 4.476 4.640 0.001 0.000 0.196 21 D C 1.976 178.250 176.300 -0.043 0.000 0.992 21 D CA 1.871 55.839 54.000 -0.053 0.000 0.833 21 D CB -0.083 40.691 40.800 -0.043 0.000 0.954 21 D HN 0.398 nan 8.370 nan 0.000 0.455 22 V N -3.231 116.650 119.914 -0.056 0.000 2.871 22 V HA 0.307 4.428 4.120 0.001 0.000 0.256 22 V C 1.667 177.739 176.094 -0.036 0.000 1.082 22 V CA 0.897 63.173 62.300 -0.039 0.000 1.105 22 V CB -0.643 31.157 31.823 -0.038 0.000 0.713 22 V HN 0.343 nan 8.190 nan 0.000 0.473 23 G N 0.688 109.458 108.800 -0.050 0.000 2.171 23 G HA2 -0.230 3.731 3.960 0.001 0.000 0.238 23 G HA3 -0.230 3.731 3.960 0.001 0.000 0.238 23 G C -0.156 174.723 174.900 -0.034 0.000 1.039 23 G CA 0.271 45.350 45.100 -0.035 0.000 0.759 23 G HN 0.641 nan 8.290 nan 0.000 0.501 24 D N 0.831 121.197 120.400 -0.056 0.000 2.483 24 D HA 0.309 4.950 4.640 0.001 0.000 0.220 24 D C 1.866 178.132 176.300 -0.057 0.000 1.173 24 D CA -0.741 53.231 54.000 -0.047 0.000 0.964 24 D CB 0.036 40.807 40.800 -0.048 0.000 1.046 24 D HN 0.069 nan 8.370 nan 0.000 0.517 25 I N 3.105 123.659 120.570 -0.025 0.000 2.142 25 I HA -0.271 3.900 4.170 0.001 0.000 0.240 25 I C 2.262 178.373 176.117 -0.010 0.000 1.078 25 I CA 1.154 62.449 61.300 -0.008 0.000 1.343 25 I CB -0.918 37.108 38.000 0.043 0.000 1.046 25 I HN 0.569 nan 8.210 nan 0.000 0.405 26 E N 1.638 121.841 120.200 0.004 0.000 2.085 26 E HA -0.221 4.129 4.350 0.001 0.000 0.194 26 E C 2.175 178.781 176.600 0.010 0.000 0.994 26 E CA 1.685 58.094 56.400 0.014 0.000 0.801 26 E CB -0.471 29.238 29.700 0.015 0.000 0.743 26 E HN 0.434 nan 8.360 nan 0.000 0.453 27 A N 1.443 124.257 122.820 -0.010 0.000 1.929 27 A HA -0.024 4.296 4.320 0.001 0.000 0.216 27 A C 2.265 179.839 177.584 -0.016 0.000 1.176 27 A CA 0.882 52.912 52.037 -0.011 0.000 0.628 27 A CB -0.509 18.474 19.000 -0.028 0.000 0.816 27 A HN 0.227 nan 8.150 nan 0.000 0.444 28 I N -0.383 120.147 120.570 -0.066 0.000 2.226 28 I HA -0.202 3.968 4.170 0.001 0.000 0.245 28 I C 2.275 178.441 176.117 0.081 0.000 1.100 28 I CA 1.060 62.304 61.300 -0.094 0.000 1.374 28 I CB -0.322 37.453 38.000 -0.374 0.000 1.057 28 I HN 0.133 nan 8.210 nan 0.000 0.413 29 V N 0.438 120.395 119.914 0.072 0.000 2.407 29 V HA -0.288 3.832 4.120 0.001 0.000 0.248 29 V C 2.401 178.612 176.094 0.194 0.000 1.055 29 V CA 1.717 64.121 62.300 0.174 0.000 1.049 29 V CB -0.770 31.113 31.823 0.101 0.000 0.662 29 V HN 0.483 nan 8.190 nan 0.000 0.455 30 Q N -0.792 119.076 119.800 0.113 0.000 2.181 30 Q HA -0.190 4.151 4.340 0.001 0.000 0.205 30 Q C 2.229 178.291 176.000 0.103 0.000 0.980 30 Q CA 1.489 57.348 55.803 0.093 0.000 0.862 30 Q CB -0.237 28.534 28.738 0.055 0.000 0.905 30 Q HN 0.591 nan 8.270 nan 0.000 0.429 31 M N -0.561 119.097 119.600 0.098 0.000 2.374 31 M HA -0.087 4.393 4.480 0.001 0.000 0.264 31 M C -0.017 176.268 176.300 -0.025 0.000 1.067 31 M CA 0.831 56.153 55.300 0.036 0.000 1.103 31 M CB 0.057 32.656 32.600 -0.001 0.000 1.402 31 M HN 0.069 nan 8.290 nan 0.000 0.444 32 Y N 0.263 120.593 120.300 0.050 0.000 2.307 32 Y HA 0.407 4.958 4.550 0.000 0.000 0.324 32 Y C 0.778 176.698 175.900 0.034 0.000 1.238 32 Y CA -1.128 56.986 58.100 0.024 0.000 1.280 32 Y CB 0.467 38.948 38.460 0.035 0.000 1.248 32 Y HN 0.051 nan 8.280 nan 0.000 0.508 33 A N 1.307 124.246 122.820 0.198 0.000 2.448 33 A HA 0.015 4.335 4.320 0.001 0.000 0.239 33 A C 1.029 178.696 177.584 0.138 0.000 1.080 33 A CA 0.120 52.244 52.037 0.144 0.000 0.779 33 A CB -0.229 18.844 19.000 0.121 0.000 1.026 33 A HN 0.949 nan 8.150 nan 0.000 0.499 34 D N -0.229 120.228 120.400 0.095 0.000 2.218 34 D HA -0.158 4.482 4.640 0.001 0.000 0.204 34 D C 0.442 176.784 176.300 0.070 0.000 0.976 34 D CA 1.421 55.466 54.000 0.075 0.000 0.853 34 D CB 0.029 40.859 40.800 0.050 0.000 0.939 34 D HN 0.564 nan 8.370 nan 0.000 0.481 35 D N -0.111 120.335 120.400 0.076 0.000 2.538 35 D HA 0.273 4.913 4.640 0.001 0.000 0.231 35 D C 0.336 176.682 176.300 0.076 0.000 1.229 35 D CA -0.582 53.464 54.000 0.076 0.000 0.828 35 D CB -0.370 40.475 40.800 0.074 0.000 1.035 35 D HN 0.307 nan 8.370 nan 0.000 0.495 36 A N 0.805 123.671 122.820 0.076 0.000 2.475 36 A HA 0.484 4.804 4.320 0.001 0.000 0.239 36 A C 0.752 178.315 177.584 -0.035 0.000 1.087 36 A CA 0.257 52.336 52.037 0.070 0.000 0.779 36 A CB 0.016 19.150 19.000 0.222 0.000 1.036 36 A HN 0.400 nan 8.150 nan 0.000 0.506 37 T N -1.675 112.834 114.554 -0.074 0.000 2.885 37 T HA 0.627 4.977 4.350 0.001 0.000 0.285 37 T C -0.710 173.890 174.700 -0.166 0.000 1.019 37 T CA -0.717 61.249 62.100 -0.224 0.000 1.010 37 T CB 1.331 70.006 68.868 -0.322 0.000 1.022 37 T HN 0.679 nan 8.240 nan 0.000 0.466 38 V N 2.475 122.233 119.914 -0.259 0.000 2.487 38 V HA 0.449 4.570 4.120 0.001 0.000 0.298 38 V C -0.383 175.555 176.094 -0.261 0.000 1.028 38 V CA -0.807 61.349 62.300 -0.241 0.000 0.860 38 V CB 1.593 33.180 31.823 -0.394 0.000 0.991 38 V HN 1.002 nan 8.190 nan 0.000 0.427 39 E N 4.082 124.189 120.200 -0.156 0.000 2.102 39 E HA 0.431 4.782 4.350 0.001 0.000 0.263 39 E C -0.730 175.801 176.600 -0.116 0.000 0.894 39 E CA -0.406 55.907 56.400 -0.144 0.000 0.746 39 E CB 1.169 30.843 29.700 -0.043 0.000 1.129 39 E HN 0.516 nan 8.360 nan 0.000 0.416 40 N N 4.195 122.798 118.700 -0.162 0.000 2.594 40 N HA 0.214 4.954 4.740 0.001 0.000 0.280 40 N C -2.873 172.675 175.510 0.063 0.000 1.156 40 N CA -1.818 51.235 53.050 0.006 0.000 0.831 40 N CB 1.347 39.834 38.487 0.000 0.000 1.379 40 N HN 0.176 nan 8.380 nan 0.000 0.536 41 P HA 0.226 nan 4.420 nan 0.000 0.274 41 P C -0.165 176.918 177.300 -0.361 0.000 1.231 41 P CA -0.398 62.381 63.100 -0.535 0.000 0.790 41 P CB 0.618 31.494 31.700 -1.372 0.000 0.951 42 F N 1.388 121.033 119.950 -0.510 0.000 2.623 42 F HA 0.289 4.816 4.527 0.000 0.000 0.383 42 F C 1.513 177.069 175.800 -0.407 0.000 1.077 42 F CA 2.226 59.913 58.000 -0.523 0.000 1.268 42 F CB -0.203 38.223 39.000 -0.956 0.000 1.053 42 F HN 0.720 nan 8.300 nan 0.000 0.571 43 G N 3.452 111.671 108.800 -0.968 0.000 2.278 43 G HA2 -0.159 3.801 3.960 0.001 0.000 0.210 43 G HA3 -0.159 3.801 3.960 0.001 0.000 0.210 43 G C 0.029 174.669 174.900 -0.433 0.000 1.000 43 G CA -0.232 44.475 45.100 -0.654 0.000 0.635 43 G HN 0.617 nan 8.290 nan 0.000 0.495 44 Q N 0.880 120.452 119.800 -0.380 0.000 2.205 44 Q HA 0.523 4.864 4.340 0.001 0.000 0.249 44 Q C -2.493 173.367 176.000 -0.233 0.000 0.948 44 Q CA -1.643 54.005 55.803 -0.258 0.000 0.895 44 Q CB 1.088 29.699 28.738 -0.211 0.000 1.249 44 Q HN 0.201 nan 8.270 nan 0.000 0.458 45 P HA 0.134 nan 4.420 nan 0.000 0.268 45 P C -2.368 174.851 177.300 -0.135 0.000 1.205 45 P CA -0.827 62.197 63.100 -0.126 0.000 0.771 45 P CB -0.351 31.305 31.700 -0.073 0.000 0.858 46 P HA 0.119 nan 4.420 nan 0.000 0.269 46 P C -0.307 176.877 177.300 -0.194 0.000 1.209 46 P CA 0.050 63.017 63.100 -0.222 0.000 0.776 46 P CB 0.216 31.731 31.700 -0.309 0.000 0.876 47 I N -0.953 119.459 120.570 -0.263 0.000 2.607 47 I HA 0.531 4.701 4.170 0.001 0.000 0.305 47 I C -0.351 175.608 176.117 -0.264 0.000 0.995 47 I CA -0.639 60.560 61.300 -0.169 0.000 1.148 47 I CB 1.544 39.444 38.000 -0.166 0.000 1.323 47 I HN 0.271 nan 8.210 nan 0.000 0.461 48 H N 3.325 122.347 119.070 -0.079 0.000 2.609 48 H HA 0.589 5.146 4.556 0.001 0.000 0.344 48 H C 0.101 175.401 175.328 -0.046 0.000 1.040 48 H CA 0.051 56.065 56.048 -0.057 0.000 1.216 48 H CB 1.900 31.640 29.762 -0.036 0.000 1.529 48 H HN 1.173 nan 8.280 nan 0.000 0.519 49 G N 1.964 110.796 108.800 0.053 0.000 2.690 49 G HA2 -0.213 3.747 3.960 0.001 0.000 0.686 49 G HA3 -0.213 3.747 3.960 0.001 0.000 0.686 49 G C 0.575 175.477 174.900 0.005 0.000 1.277 49 G CA -0.541 44.585 45.100 0.042 0.000 0.799 49 G HN 0.692 nan 8.290 nan 0.000 0.613 50 R N 0.130 120.644 120.500 0.023 0.000 2.096 50 R HA -0.084 4.257 4.340 0.001 0.000 0.235 50 R C 2.460 178.782 176.300 0.035 0.000 1.127 50 R CA 1.791 57.907 56.100 0.026 0.000 0.968 50 R CB -0.115 30.218 30.300 0.055 0.000 0.861 50 R HN 0.760 nan 8.270 nan 0.000 0.440 51 E N 1.100 121.322 120.200 0.038 0.000 2.051 51 E HA -0.248 4.103 4.350 0.001 0.000 0.192 51 E C 1.879 178.509 176.600 0.050 0.000 0.991 51 E CA 1.330 57.756 56.400 0.043 0.000 0.799 51 E CB 0.115 29.836 29.700 0.036 0.000 0.748 51 E HN 0.397 nan 8.360 nan 0.000 0.449 52 Q N 0.109 119.933 119.800 0.039 0.000 2.084 52 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 52 Q C 2.388 178.422 176.000 0.056 0.000 0.978 52 Q CA 1.445 57.273 55.803 0.043 0.000 0.844 52 Q CB -0.072 28.683 28.738 0.028 0.000 0.898 52 Q HN 0.425 nan 8.270 nan 0.000 0.426 53 I N 0.635 121.213 120.570 0.013 0.000 2.202 53 I HA -0.263 3.907 4.170 0.001 0.000 0.242 53 I C 2.472 178.734 176.117 0.240 0.000 1.091 53 I CA 0.891 62.208 61.300 0.029 0.000 1.368 53 I CB -0.471 37.410 38.000 -0.199 0.000 1.058 53 I HN 0.149 nan 8.210 nan 0.000 0.410 54 A N 0.951 123.875 122.820 0.172 0.000 1.908 54 A HA -0.233 4.088 4.320 0.001 0.000 0.218 54 A C 2.557 180.251 177.584 0.183 0.000 1.181 54 A CA 2.108 54.262 52.037 0.194 0.000 0.627 54 A CB -0.907 18.161 19.000 0.112 0.000 0.818 54 A HN 0.449 nan 8.150 nan 0.000 0.445 55 A N -1.245 121.658 122.820 0.137 0.000 1.902 55 A HA -0.059 4.261 4.320 0.001 0.000 0.217 55 A C 2.064 179.710 177.584 0.103 0.000 1.181 55 A CA 1.650 53.748 52.037 0.102 0.000 0.623 55 A CB -0.728 18.321 19.000 0.082 0.000 0.818 55 A HN 0.750 nan 8.150 nan 0.000 0.443 56 F N -0.705 119.229 119.950 -0.026 0.000 2.075 56 F HA -0.202 4.325 4.527 0.000 0.000 0.297 56 F C 2.119 177.831 175.800 -0.146 0.000 1.113 56 F CA 1.913 59.844 58.000 -0.116 0.000 1.218 56 F CB -0.428 38.446 39.000 -0.210 0.000 0.984 56 F HN 0.284 nan 8.300 nan 0.000 0.472 57 Y N 0.263 120.592 120.300 0.049 0.000 2.242 57 Y HA -0.141 4.409 4.550 0.001 0.000 0.291 57 Y C 2.727 178.571 175.900 -0.093 0.000 1.137 57 Y CA 1.828 59.899 58.100 -0.048 0.000 1.181 57 Y CB -0.764 37.760 38.460 0.106 0.000 0.989 57 Y HN 0.033 nan 8.280 nan 0.000 0.527 58 R N 0.949 121.505 120.500 0.093 0.000 2.081 58 R HA -0.224 4.116 4.340 0.001 0.000 0.235 58 R C 2.250 178.535 176.300 -0.025 0.000 1.131 58 R CA 1.979 58.103 56.100 0.040 0.000 0.960 58 R CB -0.250 30.079 30.300 0.048 0.000 0.856 58 R HN 0.585 nan 8.270 nan 0.000 0.436 59 Q N -1.424 118.327 119.800 -0.081 0.000 2.269 59 Q HA 0.012 4.352 4.340 0.001 0.000 0.201 59 Q C 1.782 177.686 176.000 -0.159 0.000 0.946 59 Q CA 1.312 57.055 55.803 -0.101 0.000 0.877 59 Q CB -0.027 28.658 28.738 -0.088 0.000 0.963 59 Q HN 0.382 nan 8.270 nan 0.000 0.472 60 G N 1.426 110.054 108.800 -0.287 0.000 2.430 60 G HA2 0.110 4.071 3.960 0.001 0.000 0.216 60 G HA3 0.110 4.071 3.960 0.001 0.000 0.216 60 G C 0.773 175.584 174.900 -0.149 0.000 1.146 60 G CA 0.133 45.043 45.100 -0.317 0.000 0.793 60 G HN 0.156 nan 8.290 nan 0.000 0.537 66 V N 3.961 123.878 119.914 0.005 0.000 2.656 66 V HA 0.587 4.707 4.120 0.001 0.000 0.307 66 V C -0.408 175.691 176.094 0.008 0.000 1.051 66 V CA -0.840 61.464 62.300 0.007 0.000 0.893 66 V CB 1.919 33.745 31.823 0.005 0.000 0.999 66 V HN 0.701 nan 8.190 nan 0.000 0.426 67 R N 2.072 122.581 120.500 0.015 0.000 2.664 67 R HA 0.885 5.225 4.340 0.001 0.000 0.286 67 R C -0.899 175.425 176.300 0.040 0.000 0.967 67 R CA -0.379 55.733 56.100 0.020 0.000 0.933 67 R CB 1.970 32.282 30.300 0.019 0.000 1.146 67 R HN 0.896 nan 8.270 nan 0.000 0.468 68 A N 2.207 125.053 122.820 0.043 0.000 2.517 68 A HA 0.607 4.927 4.320 0.001 0.000 0.297 68 A C -1.319 176.313 177.584 0.080 0.000 1.050 68 A CA -0.708 51.386 52.037 0.095 0.000 0.694 68 A CB 0.787 19.841 19.000 0.091 0.000 1.277 68 A HN 0.954 nan 8.150 nan 0.000 0.400 69 C N 0.809 120.193 119.300 0.140 0.000 3.170 69 C HA 0.778 5.238 4.460 0.001 0.000 0.319 69 C C -0.479 174.617 174.990 0.177 0.000 1.260 69 C CA -1.059 58.024 59.018 0.109 0.000 1.374 69 C CB -0.086 27.698 27.740 0.073 0.000 1.739 69 C HN 0.959 nan 8.230 nan 0.000 0.479 70 L N 2.478 123.779 121.223 0.130 0.000 2.490 70 L HA 0.303 4.643 4.340 0.001 0.000 0.274 70 L C 1.546 178.492 176.870 0.126 0.000 1.201 70 L CA 0.843 55.775 54.840 0.153 0.000 0.869 70 L CB 1.107 43.222 42.059 0.093 0.000 1.123 70 L HN 1.044 nan 8.230 nan 0.000 0.484 71 T N -1.577 113.058 114.554 0.135 0.000 3.132 71 T HA 0.520 4.870 4.350 0.001 0.000 0.274 71 T C 0.329 175.067 174.700 0.064 0.000 1.011 71 T CA 0.034 62.184 62.100 0.083 0.000 0.899 71 T CB 0.420 69.329 68.868 0.068 0.000 1.089 71 T HN 0.820 nan 8.240 nan 0.000 0.543 72 G N 1.630 110.473 108.800 0.071 0.000 2.349 72 G HA2 0.532 4.493 3.960 0.001 0.000 0.294 72 G HA3 0.532 4.493 3.960 0.001 0.000 0.294 72 G C -3.331 171.600 174.900 0.052 0.000 1.380 72 G CA -1.029 44.101 45.100 0.050 0.000 0.811 72 G HN 0.035 nan 8.290 nan 0.000 0.519 73 P HA 0.422 nan 4.420 nan 0.000 0.274 73 P C 0.140 177.459 177.300 0.032 0.000 1.237 73 P CA -0.323 62.793 63.100 0.027 0.000 0.793 73 P CB 1.179 32.887 31.700 0.013 0.000 0.977 74 V N 3.365 123.295 119.914 0.025 0.000 2.585 74 V HA 0.056 4.176 4.120 0.001 0.000 0.296 74 V C 0.955 177.050 176.094 0.001 0.000 1.035 74 V CA 0.315 62.628 62.300 0.022 0.000 1.084 74 V CB -0.435 31.395 31.823 0.013 0.000 0.953 74 V HN 0.445 nan 8.190 nan 0.000 0.483 75 R N 3.725 124.224 120.500 -0.001 0.000 2.229 75 R HA 0.683 5.023 4.340 0.001 0.000 0.332 75 R C -0.119 176.159 176.300 -0.037 0.000 0.989 75 R CA 0.045 56.131 56.100 -0.023 0.000 0.842 75 R CB 1.356 31.643 30.300 -0.022 0.000 1.119 75 R HN 0.883 nan 8.270 nan 0.000 0.456 76 A N 1.702 124.480 122.820 -0.071 0.000 2.340 76 A HA 0.669 4.989 4.320 0.001 0.000 0.331 76 A C -0.157 177.325 177.584 -0.170 0.000 1.140 76 A CA -0.599 51.379 52.037 -0.099 0.000 0.801 76 A CB 1.173 20.105 19.000 -0.113 0.000 1.234 76 A HN 0.751 nan 8.150 nan 0.000 0.469 77 S N 0.393 115.996 115.700 -0.162 0.000 2.745 77 S HA 0.444 4.915 4.470 0.001 0.000 0.292 77 S C 0.171 174.577 174.600 -0.324 0.000 1.127 77 S CA -0.468 57.598 58.200 -0.222 0.000 1.007 77 S CB 0.410 63.562 63.200 -0.079 0.000 1.165 77 S HN 0.664 nan 8.310 nan 0.000 0.544 78 H N 0.680 119.746 119.070 -0.006 0.000 2.517 78 H HA 0.265 4.821 4.556 0.001 0.000 0.282 78 H C 0.392 175.717 175.328 -0.005 0.000 1.023 78 H CA 0.316 56.358 56.048 -0.010 0.000 1.169 78 H CB -0.594 29.161 29.762 -0.011 0.000 1.454 78 H HN 0.844 nan 8.280 nan 0.000 0.556 79 N N -1.136 117.607 118.700 0.071 0.000 2.416 79 N HA 0.181 4.922 4.740 0.001 0.000 0.267 79 N C 0.719 176.260 175.510 0.051 0.000 1.294 79 N CA 0.124 53.207 53.050 0.055 0.000 0.891 79 N CB 0.963 39.477 38.487 0.045 0.000 1.238 79 N HN 0.052 nan 8.380 nan 0.000 0.508 80 G N 0.117 108.946 108.800 0.048 0.000 2.160 80 G HA2 -0.274 3.686 3.960 0.001 0.000 0.251 80 G HA3 -0.274 3.686 3.960 0.001 0.000 0.251 80 G C -0.076 174.934 174.900 0.184 0.000 1.008 80 G CA 0.200 45.352 45.100 0.086 0.000 0.724 80 G HN 0.490 nan 8.290 nan 0.000 0.514 81 C N -1.020 118.346 119.300 0.110 0.000 2.719 81 C HA 1.055 5.515 4.460 0.001 0.000 0.327 81 C C 0.828 175.868 174.990 0.083 0.000 1.238 81 C CA 0.172 59.263 59.018 0.121 0.000 1.727 81 C CB 1.557 29.325 27.740 0.047 0.000 2.256 81 C HN 1.321 nan 8.230 nan 0.000 0.489 82 G N -0.348 108.507 108.800 0.091 0.000 2.608 82 G HA2 0.843 4.803 3.960 0.001 0.000 0.291 82 G HA3 0.843 4.803 3.960 0.001 0.000 0.291 82 G C -1.996 172.927 174.900 0.037 0.000 1.425 82 G CA 0.079 45.208 45.100 0.048 0.000 0.787 82 G HN 1.294 nan 8.290 nan 0.000 0.484 83 A N -0.073 122.762 122.820 0.026 0.000 2.486 83 A HA 0.893 5.214 4.320 0.001 0.000 0.300 83 A C -0.468 177.153 177.584 0.061 0.000 1.048 83 A CA -0.366 51.692 52.037 0.035 0.000 0.696 83 A CB 1.586 20.580 19.000 -0.011 0.000 1.278 83 A HN 1.849 nan 8.150 nan 0.000 0.405 84 M N 1.259 120.932 119.600 0.121 0.000 2.484 84 M HA 0.782 5.263 4.480 0.001 0.000 0.289 84 M C -3.191 173.267 176.300 0.263 0.000 1.206 84 M CA -1.823 53.574 55.300 0.161 0.000 0.892 84 M CB 2.923 35.613 32.600 0.151 0.000 1.712 84 M HN 0.317 nan 8.290 nan 0.000 0.462 85 P HA 0.681 nan 4.420 nan 0.000 0.299 85 P C -1.759 175.742 177.300 0.334 0.000 1.323 85 P CA -0.238 62.986 63.100 0.206 0.000 0.896 85 P CB 1.142 32.898 31.700 0.094 0.000 1.081 86 F N -0.662 119.330 119.950 0.071 0.000 2.745 86 F HA 0.754 5.281 4.527 0.001 0.000 0.316 86 F C -1.334 174.492 175.800 0.045 0.000 1.155 86 F CA -1.454 56.584 58.000 0.062 0.000 0.937 86 F CB 1.599 40.651 39.000 0.087 0.000 1.361 86 F HN 0.243 nan 8.300 nan 0.000 0.472 87 R N 1.496 122.074 120.500 0.130 0.000 2.621 87 R HA 0.810 5.150 4.340 0.001 0.000 0.292 87 R C -2.317 174.043 176.300 0.100 0.000 0.969 87 R CA -0.805 55.295 56.100 -0.001 0.000 0.887 87 R CB 2.286 32.594 30.300 0.015 0.000 1.180 87 R HN 0.743 nan 8.270 nan 0.000 0.450 88 V N 3.461 123.385 119.914 0.016 0.000 2.448 88 V HA 0.376 4.497 4.120 0.001 0.000 0.295 88 V C -0.449 175.638 176.094 -0.013 0.000 1.025 88 V CA -0.734 61.596 62.300 0.048 0.000 0.859 88 V CB 1.694 33.532 31.823 0.026 0.000 0.988 88 V HN 0.806 nan 8.190 nan 0.000 0.431 89 E N 5.923 126.128 120.200 0.009 0.000 2.183 89 E HA 0.756 5.106 4.350 0.001 0.000 0.271 89 E C -0.479 176.123 176.600 0.004 0.000 0.919 89 E CA -0.524 55.877 56.400 0.002 0.000 0.781 89 E CB 2.039 31.747 29.700 0.012 0.000 1.140 89 E HN 0.723 nan 8.360 nan 0.000 0.402 90 M N -0.189 119.416 119.600 0.008 0.000 3.213 90 M HA 0.583 5.063 4.480 0.001 0.000 0.278 90 M C -1.715 174.618 176.300 0.054 0.000 1.332 90 M CA -0.930 54.383 55.300 0.021 0.000 0.810 90 M CB 1.277 33.879 32.600 0.004 0.000 1.676 90 M HN 0.238 nan 8.290 nan 0.000 0.463 91 V N 0.962 120.920 119.914 0.073 0.000 2.604 91 V HA 0.587 4.707 4.120 0.001 0.000 0.305 91 V C -1.915 174.291 176.094 0.187 0.000 1.043 91 V CA 0.002 62.362 62.300 0.100 0.000 0.888 91 V CB 2.053 33.906 31.823 0.050 0.000 0.995 91 V HN 0.909 nan 8.190 nan 0.000 0.429 92 W N 6.461 127.747 121.300 -0.023 0.000 2.237 92 W HA 0.504 5.165 4.660 0.000 0.000 0.289 92 W C -0.110 176.401 176.519 -0.014 0.000 0.988 92 W CA -1.029 56.304 57.345 -0.021 0.000 1.671 92 W CB 0.203 29.649 29.460 -0.024 0.000 1.746 92 W HN 0.817 nan 8.180 nan 0.000 0.380 93 N N 3.651 122.227 118.700 -0.206 0.000 2.929 93 N HA -0.104 4.637 4.740 0.001 0.000 0.249 93 N C 0.993 176.378 175.510 -0.209 0.000 1.095 93 N CA 0.709 53.580 53.050 -0.299 0.000 0.670 93 N CB -1.101 37.041 38.487 -0.575 0.000 0.968 93 N HN 1.030 nan 8.380 nan 0.000 0.564 94 G N -0.315 108.424 108.800 -0.102 0.000 2.270 94 G HA2 -0.403 3.558 3.960 0.001 0.000 0.268 94 G HA3 -0.403 3.558 3.960 0.001 0.000 0.268 94 G C 0.011 174.880 174.900 -0.051 0.000 0.982 94 G CA 0.886 45.946 45.100 -0.066 0.000 0.628 94 G HN 0.548 nan 8.290 nan 0.000 0.544 95 Q N 1.559 121.319 119.800 -0.066 0.000 2.322 95 Q HA 0.343 4.683 4.340 0.001 0.000 0.256 95 Q C -2.209 173.824 176.000 0.057 0.000 0.960 95 Q CA -1.800 53.993 55.803 -0.018 0.000 0.934 95 Q CB 1.825 30.532 28.738 -0.053 0.000 1.200 95 Q HN 0.312 nan 8.270 nan 0.000 0.435 96 P HA 0.032 nan 4.420 nan 0.000 0.269 96 P C -0.522 176.830 177.300 0.086 0.000 1.209 96 P CA -0.118 63.017 63.100 0.059 0.000 0.776 96 P CB 0.649 32.370 31.700 0.035 0.000 0.876 97 C N -0.533 118.814 119.300 0.079 0.000 3.321 97 C HA 0.930 5.390 4.460 0.001 0.000 0.329 97 C C -0.788 174.211 174.990 0.014 0.000 1.394 97 C CA -0.952 58.105 59.018 0.065 0.000 1.291 97 C CB 1.292 29.101 27.740 0.114 0.000 1.606 97 C HN 0.727 nan 8.230 nan 0.000 0.463 98 A N 0.396 123.209 122.820 -0.013 0.000 2.469 98 A HA 0.935 5.256 4.320 0.001 0.000 0.299 98 A C -1.612 175.916 177.584 -0.093 0.000 1.098 98 A CA -0.493 51.517 52.037 -0.044 0.000 0.737 98 A CB 1.625 20.610 19.000 -0.024 0.000 1.312 98 A HN 1.917 nan 8.150 nan 0.000 0.414 99 L N 1.142 122.279 121.223 -0.144 0.000 2.409 99 L HA 0.547 4.888 4.340 0.001 0.000 0.272 99 L C -1.622 175.113 176.870 -0.225 0.000 0.980 99 L CA -0.250 54.455 54.840 -0.225 0.000 0.826 99 L CB 1.992 43.806 42.059 -0.409 0.000 1.268 99 L HN 0.640 nan 8.230 nan 0.000 0.407 100 D N 4.512 124.811 120.400 -0.169 0.000 2.225 100 D HA 0.547 5.188 4.640 0.001 0.000 0.248 100 D C -0.696 175.478 176.300 -0.211 0.000 1.096 100 D CA 0.097 53.992 54.000 -0.174 0.000 0.863 100 D CB 2.264 43.019 40.800 -0.076 0.000 1.156 100 D HN 0.307 nan 8.370 nan 0.000 0.450 101 V N 2.683 122.345 119.914 -0.420 0.000 3.007 101 V HA 0.472 4.592 4.120 0.001 0.000 0.311 101 V C -0.089 175.822 176.094 -0.306 0.000 1.120 101 V CA -0.835 61.230 62.300 -0.392 0.000 0.980 101 V CB 2.580 33.882 31.823 -0.868 0.000 1.033 101 V HN 0.386 nan 8.190 nan 0.000 0.429 102 I N 2.313 122.908 120.570 0.042 0.000 2.418 102 I HA 0.446 4.617 4.170 0.001 0.000 0.287 102 I C -1.108 175.215 176.117 0.344 0.000 1.008 102 I CA -0.420 60.983 61.300 0.171 0.000 1.104 102 I CB 1.912 39.963 38.000 0.086 0.000 1.264 102 I HN 0.549 nan 8.210 nan 0.000 0.438 103 D N 5.593 126.272 120.400 0.466 0.000 2.177 103 D HA 0.413 5.053 4.640 0.001 0.000 0.247 103 D C -0.555 175.862 176.300 0.195 0.000 1.063 103 D CA -0.114 54.101 54.000 0.359 0.000 0.867 103 D CB 2.438 43.436 40.800 0.329 0.000 1.168 103 D HN 0.008 nan 8.370 nan 0.000 0.445 104 V N 3.407 123.412 119.914 0.151 0.000 2.417 104 V HA 0.485 4.606 4.120 0.001 0.000 0.291 104 V C 0.129 176.215 176.094 -0.014 0.000 1.024 104 V CA -0.509 61.826 62.300 0.058 0.000 0.861 104 V CB 1.295 33.155 31.823 0.062 0.000 0.985 104 V HN 0.427 nan 8.190 nan 0.000 0.436 105 M N 4.712 124.277 119.600 -0.058 0.000 2.457 105 M HA 0.583 5.063 4.480 0.001 0.000 0.300 105 M C -0.628 175.571 176.300 -0.168 0.000 1.141 105 M CA -0.554 54.623 55.300 -0.204 0.000 0.901 105 M CB 2.938 35.315 32.600 -0.371 0.000 1.687 105 M HN 0.569 nan 8.290 nan 0.000 0.449 106 R N 1.960 122.313 120.500 -0.245 0.000 2.437 106 R HA 0.643 4.983 4.340 0.001 0.000 0.310 106 R C -1.803 174.320 176.300 -0.296 0.000 0.955 106 R CA -0.326 55.694 56.100 -0.133 0.000 0.851 106 R CB 1.155 31.419 30.300 -0.060 0.000 1.161 106 R HN 0.503 nan 8.270 nan 0.000 0.446 107 F N 2.209 122.132 119.950 -0.046 0.000 2.403 107 F HA 0.224 4.751 4.527 0.000 0.000 0.326 107 F C 0.766 176.549 175.800 -0.028 0.000 1.081 107 F CA -0.205 57.769 58.000 -0.043 0.000 1.041 107 F CB 1.009 39.979 39.000 -0.051 0.000 1.234 107 F HN 0.622 nan 8.300 nan 0.000 0.503 108 D N -0.124 120.374 120.400 0.164 0.000 2.529 108 D HA 0.107 4.747 4.640 0.001 0.000 0.273 108 D C 0.696 177.005 176.300 0.014 0.000 1.197 108 D CA -0.528 53.512 54.000 0.066 0.000 1.070 108 D CB 0.187 41.031 40.800 0.073 0.000 1.134 108 D HN 0.552 nan 8.370 nan 0.000 0.590 109 E N -0.630 119.482 120.200 -0.145 0.000 2.472 109 E HA -0.188 4.162 4.350 0.001 0.000 0.200 109 E C 0.479 176.873 176.600 -0.344 0.000 1.046 109 E CA 0.908 57.156 56.400 -0.254 0.000 0.871 109 E CB -0.529 28.978 29.700 -0.322 0.000 0.806 109 E HN 0.528 nan 8.360 nan 0.000 0.533 110 H N -0.015 119.089 119.070 0.056 0.000 2.586 110 H HA 0.289 4.845 4.556 0.001 0.000 0.273 110 H C 1.141 176.505 175.328 0.060 0.000 0.997 110 H CA 0.405 56.483 56.048 0.050 0.000 1.177 110 H CB 0.946 30.738 29.762 0.049 0.000 1.471 110 H HN 0.379 nan 8.280 nan 0.000 0.538 111 G N 1.667 110.552 108.800 0.142 0.000 2.143 111 G HA2 -0.294 3.667 3.960 0.001 0.000 0.248 111 G HA3 -0.294 3.667 3.960 0.001 0.000 0.248 111 G C 0.267 175.339 174.900 0.286 0.000 0.991 111 G CA -0.022 45.166 45.100 0.147 0.000 0.689 111 G HN 0.334 nan 8.290 nan 0.000 0.522 112 R N -0.843 119.827 120.500 0.283 0.000 2.720 112 R HA 0.645 4.985 4.340 0.001 0.000 0.272 112 R C 0.516 176.854 176.300 0.064 0.000 0.991 112 R CA -1.092 55.135 56.100 0.212 0.000 1.010 112 R CB 1.214 31.599 30.300 0.141 0.000 1.141 112 R HN 0.212 nan 8.270 nan 0.000 0.494 113 I N 2.549 122.979 120.570 -0.233 0.000 2.505 113 I HA -0.081 4.090 4.170 0.001 0.000 0.287 113 I C 1.311 177.299 176.117 -0.215 0.000 1.104 113 I CA 0.314 61.237 61.300 -0.628 0.000 1.387 113 I CB 0.987 38.432 38.000 -0.925 0.000 1.404 113 I HN 0.569 nan 8.210 nan 0.000 0.528 114 Q N 4.491 124.183 119.800 -0.181 0.000 2.165 114 Q HA 0.010 4.350 4.340 0.001 0.000 0.197 114 Q C 0.492 176.475 176.000 -0.027 0.000 0.952 114 Q CA 0.988 56.767 55.803 -0.039 0.000 0.848 114 Q CB 0.483 29.209 28.738 -0.021 0.000 0.931 114 Q HN 0.815 nan 8.270 nan 0.000 0.470 115 T N -1.963 112.536 114.554 -0.091 0.000 2.909 115 T HA 0.615 4.965 4.350 0.001 0.000 0.299 115 T C -0.675 173.975 174.700 -0.083 0.000 1.073 115 T CA -0.863 61.205 62.100 -0.052 0.000 0.999 115 T CB 1.495 70.338 68.868 -0.041 0.000 1.098 115 T HN 0.104 nan 8.240 nan 0.000 0.477 116 M N 2.319 121.912 119.600 -0.011 0.000 2.393 116 M HA 0.440 4.921 4.480 0.001 0.000 0.299 116 M C -1.885 174.422 176.300 0.013 0.000 1.103 116 M CA -0.373 54.919 55.300 -0.013 0.000 0.910 116 M CB 2.269 34.912 32.600 0.071 0.000 1.659 116 M HN 0.946 nan 8.290 nan 0.000 0.445 117 Q N 2.678 122.493 119.800 0.024 0.000 2.325 117 Q HA 0.712 5.052 4.340 0.001 0.000 0.270 117 Q C -0.929 175.104 176.000 0.056 0.000 1.020 117 Q CA -0.553 55.255 55.803 0.007 0.000 0.785 117 Q CB 2.230 30.898 28.738 -0.115 0.000 1.259 117 Q HN 0.743 nan 8.270 nan 0.000 0.452 118 A N 3.112 125.977 122.820 0.075 0.000 2.273 118 A HA 0.488 4.808 4.320 0.001 0.000 0.320 118 A C -1.355 176.324 177.584 0.158 0.000 1.358 118 A CA -0.395 51.802 52.037 0.266 0.000 0.910 118 A CB 0.103 19.360 19.000 0.427 0.000 1.159 118 A HN 0.652 nan 8.150 nan 0.000 0.526 119 Y N 3.947 124.358 120.300 0.186 0.000 2.436 119 Y HA 0.467 5.018 4.550 0.000 0.000 0.343 119 Y C 0.386 176.427 175.900 0.234 0.000 1.008 119 Y CA 0.483 58.653 58.100 0.117 0.000 1.241 119 Y CB 0.449 38.928 38.460 0.032 0.000 1.153 119 Y HN 0.740 nan 8.280 nan 0.000 0.521 120 W N 1.230 122.597 121.300 0.112 0.000 3.189 120 W HA 0.523 5.184 4.660 0.000 0.000 0.314 120 W C -1.725 174.810 176.519 0.027 0.000 1.204 120 W CA -0.893 56.478 57.345 0.044 0.000 1.171 120 W CB 0.511 29.965 29.460 -0.009 0.000 1.394 120 W HN 0.513 nan 8.180 nan 0.000 0.568 121 S N -0.419 115.431 115.700 0.248 0.000 2.840 121 S HA 0.328 4.798 4.470 0.001 0.000 0.307 121 S C 0.839 175.639 174.600 0.334 0.000 1.180 121 S CA 0.035 58.292 58.200 0.095 0.000 0.846 121 S CB 2.012 65.194 63.200 -0.030 0.000 1.233 121 S HN 0.655 nan 8.310 nan 0.000 0.548 122 E N 1.026 121.334 120.200 0.179 0.000 2.209 122 E HA -0.148 4.202 4.350 0.001 0.000 0.196 122 E C 1.957 178.616 176.600 0.099 0.000 0.993 122 E CA 1.875 58.359 56.400 0.141 0.000 0.819 122 E CB -1.104 28.636 29.700 0.067 0.000 0.745 122 E HN 0.840 nan 8.360 nan 0.000 0.477 123 V N -0.772 119.194 119.914 0.087 0.000 3.026 123 V HA -0.120 4.000 4.120 0.001 0.000 0.265 123 V C 1.004 177.139 176.094 0.069 0.000 1.121 123 V CA 1.854 64.193 62.300 0.065 0.000 1.142 123 V CB -1.133 30.721 31.823 0.052 0.000 0.730 123 V HN 0.074 nan 8.190 nan 0.000 0.503 124 N N 0.050 118.812 118.700 0.104 0.000 2.236 124 N HA 0.341 5.082 4.740 0.001 0.000 0.196 124 N C -0.091 175.432 175.510 0.021 0.000 1.114 124 N CA -0.212 52.883 53.050 0.075 0.000 0.859 124 N CB 0.586 39.152 38.487 0.131 0.000 0.982 124 N HN 0.458 nan 8.380 nan 0.000 0.493 125 L N 0.391 121.628 121.223 0.022 0.000 2.325 125 L HA 0.505 4.845 4.340 0.001 0.000 0.279 125 L C -0.598 176.268 176.870 -0.007 0.000 1.054 125 L CA -0.102 54.719 54.840 -0.031 0.000 0.804 125 L CB 1.546 43.574 42.059 -0.052 0.000 1.200 125 L HN -0.213 nan 8.230 nan 0.000 0.436 126 S N 2.513 118.208 115.700 -0.009 0.000 2.538 126 S HA 0.672 5.142 4.470 0.001 0.000 0.288 126 S C -0.582 174.042 174.600 0.040 0.000 1.108 126 S CA -0.560 57.651 58.200 0.018 0.000 0.971 126 S CB 1.887 65.094 63.200 0.011 0.000 1.041 126 S HN 0.421 nan 8.310 nan 0.000 0.483 127 V N 0.000 119.954 119.914 0.067 0.000 2.409 127 V HA 0.000 4.120 4.120 0.001 0.000 0.244 127 V CA 0.000 62.355 62.300 0.092 0.000 1.235 127 V CB 0.000 31.898 31.823 0.125 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556