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 2xcd_1_D DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.672 174.700 -0.047 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 2 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 3 M N 1.958 121.518 119.600 -0.067 0.000 2.250 3 M HA 0.412 4.893 4.480 0.001 0.000 0.337 3 M C 0.011 176.250 176.300 -0.101 0.000 1.161 3 M CA 0.036 55.280 55.300 -0.094 0.000 1.088 3 M CB 0.012 32.521 32.600 -0.152 0.000 1.639 3 M HN 0.825 nan 8.290 nan 0.000 0.447 4 Q N 3.092 122.841 119.800 -0.085 0.000 2.399 4 Q HA 0.806 5.146 4.340 0.001 0.000 0.276 4 Q C -1.567 174.393 176.000 -0.068 0.000 1.098 4 Q CA -1.005 54.756 55.803 -0.069 0.000 0.827 4 Q CB 2.211 30.921 28.738 -0.046 0.000 1.386 4 Q HN 0.863 nan 8.270 nan 0.000 0.443 5 I N 1.290 121.829 120.570 -0.050 0.000 2.406 5 I HA 0.348 4.518 4.170 0.001 0.000 0.290 5 I C -0.610 175.475 176.117 -0.055 0.000 0.999 5 I CA -0.847 60.430 61.300 -0.039 0.000 1.124 5 I CB 1.858 39.859 38.000 0.001 0.000 1.289 5 I HN 0.469 nan 8.210 nan 0.000 0.441 6 K N 6.566 126.924 120.400 -0.070 0.000 2.258 6 K HA 0.548 4.868 4.320 0.001 0.000 0.284 6 K C -0.785 175.721 176.600 -0.158 0.000 1.051 6 K CA -0.355 55.878 56.287 -0.091 0.000 0.923 6 K CB 1.829 34.281 32.500 -0.080 0.000 1.046 6 K HN 0.487 nan 8.250 nan 0.000 0.474 7 I N 2.739 123.197 120.570 -0.187 0.000 2.406 7 I HA 0.236 4.407 4.170 0.001 0.000 0.290 7 I C -1.009 174.894 176.117 -0.356 0.000 0.999 7 I CA -0.557 60.532 61.300 -0.351 0.000 1.124 7 I CB 0.886 38.624 38.000 -0.437 0.000 1.289 7 I HN 0.475 nan 8.210 nan 0.000 0.441 8 K N 6.923 127.071 120.400 -0.421 0.000 2.292 8 K HA 0.402 4.722 4.320 0.001 0.000 0.257 8 K C -1.909 174.501 176.600 -0.318 0.000 0.940 8 K CA -0.476 55.647 56.287 -0.274 0.000 0.811 8 K CB 1.279 33.658 32.500 -0.201 0.000 1.120 8 K HN 0.532 nan 8.250 nan 0.000 0.428 9 Y N 2.544 122.863 120.300 0.032 0.000 2.419 9 Y HA 0.132 4.682 4.550 0.001 0.000 0.328 9 Y C 1.210 177.209 175.900 0.166 0.000 1.162 9 Y CA -0.823 57.328 58.100 0.085 0.000 1.174 9 Y CB 1.250 39.711 38.460 0.002 0.000 1.228 9 Y HN 0.566 nan 8.280 nan 0.000 0.473 10 L N 1.276 122.646 121.223 0.244 0.000 2.042 10 L HA -0.109 4.231 4.340 0.001 0.000 0.210 10 L C -0.035 176.842 176.870 0.011 0.000 1.076 10 L CA 2.121 56.922 54.840 -0.064 0.000 0.749 10 L CB -0.613 41.228 42.059 -0.363 0.000 0.893 10 L HN 0.955 nan 8.230 nan 0.000 0.432 11 D N -5.150 115.275 120.400 0.042 0.000 2.713 11 D HA 0.102 4.742 4.640 0.001 0.000 0.306 11 D C 0.270 176.573 176.300 0.005 0.000 1.299 11 D CA -0.476 53.535 54.000 0.018 0.000 0.823 11 D CB 0.224 41.011 40.800 -0.021 0.000 1.353 11 D HN -0.196 nan 8.370 nan 0.000 0.447 12 E N -1.154 119.036 120.200 -0.017 0.000 2.418 12 E HA -0.000 4.350 4.350 0.001 0.000 0.197 12 E C 1.456 178.013 176.600 -0.071 0.000 1.026 12 E CA 1.487 57.861 56.400 -0.045 0.000 0.862 12 E CB -0.095 29.585 29.700 -0.032 0.000 0.799 12 E HN 0.526 nan 8.360 nan 0.000 0.518 13 T N -1.727 112.791 114.554 -0.059 0.000 3.129 13 T HA 0.059 4.409 4.350 0.001 0.000 0.251 13 T C 0.510 175.163 174.700 -0.079 0.000 1.117 13 T CA -0.356 61.706 62.100 -0.063 0.000 1.034 13 T CB 0.054 68.894 68.868 -0.047 0.000 0.968 13 T HN -0.156 nan 8.240 nan 0.000 0.526 14 Q N 2.581 122.324 119.800 -0.095 0.000 2.296 14 Q HA 0.250 4.591 4.340 0.001 0.000 0.262 14 Q C -0.205 175.668 176.000 -0.212 0.000 0.981 14 Q CA 0.187 55.924 55.803 -0.110 0.000 0.905 14 Q CB 0.880 29.599 28.738 -0.032 0.000 1.186 14 Q HN 0.255 nan 8.270 nan 0.000 0.399 15 T N 4.072 118.538 114.554 -0.147 0.000 2.817 15 T HA 0.104 4.454 4.350 0.001 0.000 0.295 15 T C 0.487 175.046 174.700 -0.234 0.000 0.958 15 T CA -0.304 61.701 62.100 -0.158 0.000 1.157 15 T CB 0.144 68.966 68.868 -0.077 0.000 0.898 15 T HN 0.201 nan 8.240 nan 0.000 0.536 16 R N 2.695 122.986 120.500 -0.348 0.000 2.623 16 R HA 0.188 4.529 4.340 0.001 0.000 0.271 16 R C 0.368 176.623 176.300 -0.076 0.000 1.043 16 R CA -0.334 55.516 56.100 -0.417 0.000 1.083 16 R CB -0.127 29.969 30.300 -0.341 0.000 0.974 16 R HN 0.613 nan 8.270 nan 0.000 0.436 17 I N 2.719 123.359 120.570 0.117 0.000 2.664 17 I HA -0.112 4.058 4.170 0.001 0.000 0.284 17 I C 0.517 176.678 176.117 0.073 0.000 1.154 17 I CA 0.558 61.936 61.300 0.130 0.000 1.402 17 I CB 0.358 38.472 38.000 0.189 0.000 1.395 17 I HN 0.590 nan 8.210 nan 0.000 0.545 18 S N 6.276 122.002 115.700 0.043 0.000 2.580 18 S HA 0.025 4.496 4.470 0.001 0.000 0.266 18 S C 0.333 174.950 174.600 0.028 0.000 1.354 18 S CA -0.536 57.678 58.200 0.024 0.000 1.008 18 S CB 0.486 63.696 63.200 0.017 0.000 0.898 18 S HN 0.521 nan 8.310 nan 0.000 0.555 19 K N 1.982 122.392 120.400 0.016 0.000 2.484 19 K HA 0.054 4.374 4.320 0.001 0.000 0.280 19 K C 0.122 176.729 176.600 0.012 0.000 1.013 19 K CA -0.003 56.291 56.287 0.013 0.000 1.029 19 K CB -0.096 32.408 32.500 0.006 0.000 0.902 19 K HN 0.571 nan 8.250 nan 0.000 0.481 20 I N 0.938 121.512 120.570 0.007 0.000 2.499 20 I HA 0.249 4.419 4.170 0.001 0.000 0.296 20 I C -0.497 175.618 176.117 -0.002 0.000 0.992 20 I CA -0.725 60.576 61.300 0.001 0.000 1.297 20 I CB 1.317 39.308 38.000 -0.016 0.000 1.410 20 I HN 0.549 nan 8.210 nan 0.000 0.507 21 E N 5.208 125.410 120.200 0.002 0.000 2.129 21 E HA 0.119 4.470 4.350 0.001 0.000 0.283 21 E C -0.690 175.908 176.600 -0.003 0.000 1.080 21 E CA -0.583 55.820 56.400 0.004 0.000 0.867 21 E CB 0.678 30.386 29.700 0.013 0.000 1.056 21 E HN 0.481 nan 8.360 nan 0.000 0.404 22 Q N 1.316 121.111 119.800 -0.009 0.000 2.308 22 Q HA -0.076 4.264 4.340 0.001 0.000 0.313 22 Q C 1.126 177.118 176.000 -0.013 0.000 1.075 22 Q CA 1.423 57.215 55.803 -0.018 0.000 0.995 22 Q CB 0.879 29.608 28.738 -0.015 0.000 1.107 22 Q HN 1.014 nan 8.270 nan 0.000 0.380 23 G N 3.594 112.376 108.800 -0.029 0.000 2.358 23 G HA2 -0.223 3.737 3.960 0.001 0.000 0.224 23 G HA3 -0.223 3.737 3.960 0.001 0.000 0.224 23 G C -0.123 174.780 174.900 0.005 0.000 1.073 23 G CA 0.001 45.091 45.100 -0.017 0.000 0.635 23 G HN 0.595 nan 8.290 nan 0.000 0.509 24 D N 0.844 121.261 120.400 0.029 0.000 2.449 24 D HA 0.343 4.983 4.640 0.001 0.000 0.236 24 D C 0.793 177.149 176.300 0.093 0.000 1.149 24 D CA -0.092 53.967 54.000 0.097 0.000 0.878 24 D CB 0.219 41.062 40.800 0.072 0.000 1.198 24 D HN 0.312 nan 8.370 nan 0.000 0.446 25 W N 1.146 122.401 121.300 -0.075 0.000 2.187 25 W HA 0.174 4.834 4.660 0.001 0.000 0.348 25 W C 0.535 176.973 176.519 -0.134 0.000 1.282 25 W CA 0.011 57.287 57.345 -0.115 0.000 1.271 25 W CB 0.041 29.481 29.460 -0.032 0.000 1.170 25 W HN 0.143 nan 8.180 nan 0.000 0.583 26 I N 3.205 123.746 120.570 -0.048 0.000 2.406 26 I HA 0.112 4.283 4.170 0.001 0.000 0.290 26 I C -0.229 176.007 176.117 0.198 0.000 0.999 26 I CA -1.002 60.274 61.300 -0.040 0.000 1.124 26 I CB 1.066 38.886 38.000 -0.300 0.000 1.289 26 I HN 0.149 nan 8.210 nan 0.000 0.441 27 D N 6.952 127.466 120.400 0.189 0.000 2.341 27 D HA 0.485 5.125 4.640 0.001 0.000 0.245 27 D C -0.316 176.117 176.300 0.220 0.000 1.106 27 D CA 0.058 54.180 54.000 0.204 0.000 0.905 27 D CB 1.608 42.485 40.800 0.128 0.000 1.202 27 D HN 0.246 nan 8.370 nan 0.000 0.426 28 L N 1.383 122.725 121.223 0.197 0.000 2.342 28 L HA 0.521 4.861 4.340 0.001 0.000 0.271 28 L C 0.404 177.308 176.870 0.057 0.000 1.008 28 L CA -0.891 54.035 54.840 0.143 0.000 0.818 28 L CB 1.863 44.033 42.059 0.185 0.000 1.296 28 L HN 0.045 nan 8.230 nan 0.000 0.427 29 R N 1.182 121.702 120.500 0.032 0.000 2.589 29 R HA 0.649 4.989 4.340 0.001 0.000 0.293 29 R C -0.467 175.809 176.300 -0.040 0.000 0.963 29 R CA -0.851 55.242 56.100 -0.011 0.000 0.905 29 R CB 1.977 32.279 30.300 0.004 0.000 1.144 29 R HN 0.722 nan 8.270 nan 0.000 0.459 30 A N 1.677 124.445 122.820 -0.087 0.000 2.546 30 A HA 0.231 4.551 4.320 0.001 0.000 0.243 30 A C 1.115 178.663 177.584 -0.061 0.000 1.063 30 A CA 0.459 52.444 52.037 -0.087 0.000 0.757 30 A CB 0.273 19.190 19.000 -0.139 0.000 0.991 30 A HN 0.960 nan 8.150 nan 0.000 0.503 31 A N 2.235 125.019 122.820 -0.059 0.000 2.123 31 A HA 0.280 4.601 4.320 0.001 0.000 0.214 31 A C 0.747 178.298 177.584 -0.055 0.000 1.152 31 A CA 1.235 53.234 52.037 -0.065 0.000 0.728 31 A CB -0.252 18.684 19.000 -0.106 0.000 0.814 31 A HN 0.956 nan 8.150 nan 0.000 0.464 32 E N -1.070 119.103 120.200 -0.046 0.000 2.445 32 E HA 0.363 4.714 4.350 0.001 0.000 0.279 32 E C -1.989 174.590 176.600 -0.036 0.000 1.018 32 E CA -1.158 55.220 56.400 -0.036 0.000 0.816 32 E CB 0.308 29.993 29.700 -0.026 0.000 1.356 32 E HN -0.056 nan 8.360 nan 0.000 0.462 33 D N 0.757 121.140 120.400 -0.028 0.000 2.458 33 D HA 0.263 4.903 4.640 0.001 0.000 0.243 33 D C -0.642 175.644 176.300 -0.024 0.000 1.146 33 D CA 0.160 54.145 54.000 -0.025 0.000 0.877 33 D CB 1.303 42.095 40.800 -0.013 0.000 1.176 33 D HN 0.212 nan 8.370 nan 0.000 0.461 34 V N 2.001 121.895 119.914 -0.033 0.000 2.531 34 V HA 0.389 4.509 4.120 0.001 0.000 0.301 34 V C 0.348 176.427 176.094 -0.024 0.000 1.034 34 V CA -0.856 61.426 62.300 -0.030 0.000 0.865 34 V CB 1.954 33.754 31.823 -0.038 0.000 0.995 34 V HN 0.646 nan 8.190 nan 0.000 0.424 35 T N 5.035 119.578 114.554 -0.017 0.000 2.824 35 T HA 0.811 5.162 4.350 0.001 0.000 0.280 35 T C -0.792 173.894 174.700 -0.022 0.000 0.995 35 T CA -0.370 61.723 62.100 -0.011 0.000 1.009 35 T CB 0.734 69.599 68.868 -0.006 0.000 0.955 35 T HN 0.440 nan 8.240 nan 0.000 0.452 36 I N 3.339 123.896 120.570 -0.023 0.000 2.499 36 I HA 0.425 4.595 4.170 0.001 0.000 0.288 36 I C 0.127 176.219 176.117 -0.042 0.000 1.048 36 I CA -1.117 60.157 61.300 -0.043 0.000 1.062 36 I CB 2.277 40.242 38.000 -0.058 0.000 1.238 36 I HN 0.527 nan 8.210 nan 0.000 0.426 37 K N 4.252 124.622 120.400 -0.049 0.000 2.154 37 K HA 0.267 4.588 4.320 0.001 0.000 0.264 37 K C 0.053 176.606 176.600 -0.079 0.000 1.008 37 K CA -0.891 55.368 56.287 -0.046 0.000 0.937 37 K CB 0.949 33.430 32.500 -0.033 0.000 1.002 37 K HN 0.460 nan 8.250 nan 0.000 0.469 38 K N 2.332 122.698 120.400 -0.057 0.000 2.504 38 K HA -0.206 4.114 4.320 0.001 0.000 0.278 38 K C -0.655 175.878 176.600 -0.112 0.000 1.025 38 K CA 0.982 57.230 56.287 -0.065 0.000 1.093 38 K CB 0.033 32.524 32.500 -0.015 0.000 0.873 38 K HN 0.636 nan 8.250 nan 0.000 0.483 39 D N 1.671 121.932 120.400 -0.232 0.000 3.041 39 D HA -0.154 4.486 4.640 0.001 0.000 0.220 39 D C -0.752 175.308 176.300 -0.400 0.000 1.157 39 D CA 1.166 54.978 54.000 -0.312 0.000 0.876 39 D CB -0.673 40.144 40.800 0.028 0.000 1.107 39 D HN 0.606 nan 8.370 nan 0.000 0.422 40 E N -1.022 118.906 120.200 -0.452 0.000 2.320 40 E HA 0.713 5.063 4.350 0.001 0.000 0.264 40 E C -0.908 175.580 176.600 -0.186 0.000 0.923 40 E CA -0.797 55.474 56.400 -0.214 0.000 0.796 40 E CB 1.768 31.417 29.700 -0.085 0.000 1.262 40 E HN 0.054 nan 8.360 nan 0.000 0.428 41 F N 1.375 121.265 119.950 -0.101 0.000 2.508 41 F HA 0.599 5.126 4.527 0.000 0.000 0.325 41 F C -1.159 174.643 175.800 0.003 0.000 1.090 41 F CA -0.528 57.473 58.000 0.002 0.000 0.945 41 F CB 1.059 40.132 39.000 0.120 0.000 1.156 41 F HN 0.073 nan 8.300 nan 0.000 0.463 42 K N 7.177 127.007 120.400 -0.949 0.000 2.535 42 K HA 0.331 4.651 4.320 0.001 0.000 0.251 42 K C -1.526 174.578 176.600 -0.828 0.000 0.942 42 K CA -0.661 55.232 56.287 -0.657 0.000 0.798 42 K CB 2.541 34.881 32.500 -0.267 0.000 1.267 42 K HN 0.691 nan 8.250 nan 0.000 0.434 43 L N 3.360 124.269 121.223 -0.523 0.000 2.342 43 L HA 0.182 4.523 4.340 0.001 0.000 0.285 43 L C -0.041 176.865 176.870 0.059 0.000 1.095 43 L CA -0.730 53.981 54.840 -0.215 0.000 0.843 43 L CB 0.683 42.644 42.059 -0.163 0.000 1.201 43 L HN 0.215 nan 8.230 nan 0.000 0.445 44 V N 6.462 126.471 119.914 0.159 0.000 2.427 44 V HA 0.167 4.287 4.120 0.001 0.000 0.268 44 V C -1.758 174.532 176.094 0.326 0.000 1.046 44 V CA -1.589 60.844 62.300 0.221 0.000 0.970 44 V CB 0.555 32.496 31.823 0.197 0.000 1.001 44 V HN 0.589 nan 8.190 nan 0.000 0.476 45 P HA 0.131 nan 4.420 nan 0.000 0.268 45 P C 0.103 177.333 177.300 -0.117 0.000 1.205 45 P CA 0.116 63.138 63.100 -0.130 0.000 0.771 45 P CB 1.067 32.714 31.700 -0.088 0.000 0.858 46 L N 1.525 122.638 121.223 -0.184 0.000 2.808 46 L HA 0.288 4.628 4.340 0.001 0.000 0.246 46 L C 1.685 178.509 176.870 -0.076 0.000 1.153 46 L CA 0.243 55.046 54.840 -0.061 0.000 0.956 46 L CB -0.407 41.681 42.059 0.049 0.000 1.270 46 L HN 0.617 nan 8.230 nan 0.000 0.528 47 G N 1.625 110.334 108.800 -0.152 0.000 2.233 47 G HA2 -0.263 3.697 3.960 0.001 0.000 0.270 47 G HA3 -0.263 3.697 3.960 0.001 0.000 0.270 47 G C 0.194 175.127 174.900 0.056 0.000 1.011 47 G CA 0.642 45.673 45.100 -0.115 0.000 0.762 47 G HN 0.356 nan 8.290 nan 0.000 0.511 48 V N -3.921 116.008 119.914 0.025 0.000 2.823 48 V HA 1.015 5.135 4.120 0.001 0.000 0.312 48 V C -0.056 175.849 176.094 -0.316 0.000 1.072 48 V CA -0.521 61.633 62.300 -0.244 0.000 0.937 48 V CB 2.093 33.535 31.823 -0.635 0.000 1.013 48 V HN 1.812 nan 8.190 nan 0.000 0.430 49 A N 4.996 127.466 122.820 -0.583 0.000 2.449 49 A HA 0.980 5.301 4.320 0.001 0.000 0.302 49 A C -0.791 176.453 177.584 -0.567 0.000 1.048 49 A CA -0.788 50.861 52.037 -0.648 0.000 0.708 49 A CB 1.992 20.438 19.000 -0.923 0.000 1.274 49 A HN 1.017 nan 8.150 nan 0.000 0.410 50 M N 1.024 120.405 119.600 -0.364 0.000 2.501 50 M HA 0.394 4.875 4.480 0.001 0.000 0.293 50 M C -0.691 175.558 176.300 -0.085 0.000 1.192 50 M CA -0.275 54.863 55.300 -0.270 0.000 0.886 50 M CB 2.612 35.008 32.600 -0.339 0.000 1.710 50 M HN 0.816 nan 8.290 nan 0.000 0.457 51 E N 2.997 123.145 120.200 -0.086 0.000 2.081 51 E HA 0.456 4.806 4.350 0.001 0.000 0.276 51 E C -1.412 175.195 176.600 0.011 0.000 0.950 51 E CA -0.381 56.003 56.400 -0.027 0.000 0.776 51 E CB 0.915 30.586 29.700 -0.048 0.000 1.094 51 E HN 0.555 nan 8.360 nan 0.000 0.402 52 L N 5.641 126.906 121.223 0.070 0.000 2.417 52 L HA 0.312 4.653 4.340 0.001 0.000 0.268 52 L C -1.923 174.977 176.870 0.049 0.000 1.158 52 L CA -2.079 52.814 54.840 0.088 0.000 0.819 52 L CB 0.141 42.300 42.059 0.167 0.000 1.112 52 L HN 0.435 nan 8.230 nan 0.000 0.458 53 P HA -0.085 nan 4.420 nan 0.000 0.264 53 P C -0.464 176.909 177.300 0.122 0.000 1.179 53 P CA -0.016 63.059 63.100 -0.041 0.000 0.763 53 P CB 0.346 31.844 31.700 -0.336 0.000 0.806 54 E N 1.946 122.215 120.200 0.114 0.000 2.529 54 E HA 0.140 4.490 4.350 0.001 0.000 0.259 54 E C 1.190 177.930 176.600 0.233 0.000 0.966 54 E CA 1.092 57.574 56.400 0.137 0.000 0.937 54 E CB -0.585 29.168 29.700 0.088 0.000 0.923 54 E HN 0.754 nan 8.360 nan 0.000 0.468 55 G N 2.804 111.695 108.800 0.152 0.000 2.148 55 G HA2 -0.300 3.660 3.960 0.001 0.000 0.254 55 G HA3 -0.300 3.660 3.960 0.001 0.000 0.254 55 G C -0.570 174.325 174.900 -0.009 0.000 0.981 55 G CA 0.511 45.650 45.100 0.064 0.000 0.670 55 G HN 0.473 nan 8.290 nan 0.000 0.528 56 Y N 0.563 120.872 120.300 0.014 0.000 2.621 56 Y HA 0.647 5.197 4.550 0.001 0.000 0.334 56 Y C 0.557 176.472 175.900 0.025 0.000 1.074 56 Y CA -0.594 57.511 58.100 0.009 0.000 1.149 56 Y CB 1.428 39.893 38.460 0.007 0.000 1.302 56 Y HN 0.433 nan 8.280 nan 0.000 0.501 57 E N 0.497 120.800 120.200 0.172 0.000 2.429 57 E HA 0.880 5.231 4.350 0.001 0.000 0.276 57 E C -1.811 174.864 176.600 0.125 0.000 0.953 57 E CA -1.533 54.945 56.400 0.130 0.000 0.787 57 E CB 2.265 32.027 29.700 0.104 0.000 1.307 57 E HN 0.581 nan 8.360 nan 0.000 0.458 58 A N 1.415 124.323 122.820 0.148 0.000 2.337 58 A HA 0.532 4.852 4.320 0.001 0.000 0.329 58 A C -1.238 176.493 177.584 0.245 0.000 1.146 58 A CA -0.591 51.566 52.037 0.200 0.000 0.800 58 A CB 0.594 19.811 19.000 0.362 0.000 1.220 58 A HN 0.678 nan 8.150 nan 0.000 0.472 59 H N 0.088 119.207 119.070 0.082 0.000 2.469 59 H HA 0.591 5.147 4.556 0.001 0.000 0.342 59 H C -1.080 174.410 175.328 0.269 0.000 1.115 59 H CA -1.007 55.109 56.048 0.114 0.000 1.204 59 H CB 2.060 31.901 29.762 0.132 0.000 1.492 59 H HN 0.389 nan 8.280 nan 0.000 0.499 60 V N 4.105 124.270 119.914 0.419 0.000 2.531 60 V HA 0.339 4.459 4.120 0.001 0.000 0.301 60 V C -0.223 176.148 176.094 0.461 0.000 1.034 60 V CA -0.732 61.861 62.300 0.488 0.000 0.865 60 V CB 1.592 33.624 31.823 0.350 0.000 0.995 60 V HN 0.604 nan 8.190 nan 0.000 0.424 61 V N 3.032 123.254 119.914 0.513 0.000 3.160 61 V HA 0.815 4.936 4.120 0.001 0.000 0.310 61 V C -2.960 173.340 176.094 0.342 0.000 1.181 61 V CA -2.949 59.566 62.300 0.359 0.000 1.047 61 V CB 2.333 34.283 31.823 0.211 0.000 1.068 61 V HN 0.620 nan 8.190 nan 0.000 0.441 62 P HA 0.317 nan 4.420 nan 0.000 0.269 62 P C -0.528 176.842 177.300 0.117 0.000 1.215 62 P CA -0.139 63.107 63.100 0.242 0.000 0.780 62 P CB 0.325 32.202 31.700 0.295 0.000 0.898 63 R N 0.754 121.300 120.500 0.076 0.000 2.694 63 R HA 0.079 4.419 4.340 0.001 0.000 0.268 63 R C 1.780 178.115 176.300 0.058 0.000 1.061 63 R CA -0.008 56.123 56.100 0.052 0.000 1.133 63 R CB -0.107 30.229 30.300 0.060 0.000 1.020 63 R HN 0.471 nan 8.270 nan 0.000 0.475 64 S N 0.724 116.437 115.700 0.021 0.000 2.380 64 S HA -0.195 4.275 4.470 0.001 0.000 0.229 64 S C 1.580 176.217 174.600 0.062 0.000 1.043 64 S CA 2.187 60.402 58.200 0.025 0.000 1.038 64 S CB -0.114 63.085 63.200 -0.002 0.000 0.872 64 S HN 0.769 nan 8.310 nan 0.000 0.456 65 S N -0.846 114.889 115.700 0.058 0.000 2.605 65 S HA 0.164 4.634 4.470 0.001 0.000 0.217 65 S C 1.363 176.005 174.600 0.070 0.000 0.958 65 S CA 0.460 58.688 58.200 0.047 0.000 0.919 65 S CB -0.156 63.050 63.200 0.009 0.000 0.780 65 S HN 0.453 nan 8.310 nan 0.000 0.507 66 T N 1.324 115.967 114.554 0.148 0.000 2.737 66 T HA -0.075 4.275 4.350 0.001 0.000 0.265 66 T C 1.261 176.102 174.700 0.234 0.000 1.038 66 T CA 1.628 63.877 62.100 0.248 0.000 1.144 66 T CB -0.557 68.441 68.868 0.216 0.000 0.866 66 T HN 0.629 nan 8.240 nan 0.000 0.434 67 Y N 2.110 122.491 120.300 0.134 0.000 2.145 67 Y HA -0.161 4.389 4.550 0.001 0.000 0.286 67 Y C 2.546 178.476 175.900 0.050 0.000 1.145 67 Y CA 1.904 60.073 58.100 0.115 0.000 1.148 67 Y CB -0.178 38.340 38.460 0.096 0.000 0.981 67 Y HN 0.032 nan 8.280 nan 0.000 0.507 68 K N 0.248 120.656 120.400 0.014 0.000 2.044 68 K HA -0.263 4.058 4.320 0.001 0.000 0.210 68 K C 1.616 178.066 176.600 -0.250 0.000 1.049 68 K CA 2.359 58.592 56.287 -0.091 0.000 0.927 68 K CB -0.398 32.100 32.500 -0.003 0.000 0.713 68 K HN 0.570 nan 8.250 nan 0.000 0.443 69 N N -1.486 117.019 118.700 -0.325 0.000 2.333 69 N HA -0.036 4.704 4.740 0.001 0.000 0.178 69 N C 0.761 175.753 175.510 -0.864 0.000 1.018 69 N CA 0.868 53.514 53.050 -0.673 0.000 0.882 69 N CB 0.161 38.066 38.487 -0.970 0.000 0.984 69 N HN 0.126 nan 8.380 nan 0.000 0.434 70 F N -1.148 118.732 119.950 -0.117 0.000 2.817 70 F HA 0.379 4.906 4.527 0.000 0.000 0.333 70 F C 1.437 177.154 175.800 -0.139 0.000 1.085 70 F CA -0.306 57.636 58.000 -0.096 0.000 1.170 70 F CB 0.410 39.386 39.000 -0.040 0.000 1.066 70 F HN -0.107 nan 8.300 nan 0.000 0.564 71 G N 1.968 110.638 108.800 -0.216 0.000 2.258 71 G HA2 -0.224 3.736 3.960 0.001 0.000 0.274 71 G HA3 -0.224 3.736 3.960 0.001 0.000 0.274 71 G C 0.101 175.022 174.900 0.036 0.000 1.021 71 G CA 0.490 45.347 45.100 -0.404 0.000 0.798 71 G HN 0.527 nan 8.290 nan 0.000 0.507 72 V N -1.718 118.322 119.914 0.209 0.000 2.732 72 V HA 0.895 5.015 4.120 0.001 0.000 0.310 72 V C 0.620 176.980 176.094 0.444 0.000 1.053 72 V CA -1.123 61.377 62.300 0.334 0.000 0.957 72 V CB 1.946 33.974 31.823 0.341 0.000 1.018 72 V HN 0.888 nan 8.190 nan 0.000 0.452 73 I N 0.078 120.884 120.570 0.394 0.000 2.750 73 I HA 0.623 4.794 4.170 0.001 0.000 0.308 73 I C -0.317 175.923 176.117 0.204 0.000 1.016 73 I CA -0.885 60.604 61.300 0.316 0.000 1.098 73 I CB 1.966 40.101 38.000 0.225 0.000 1.279 73 I HN 0.782 nan 8.210 nan 0.000 0.454 74 Q N 1.913 121.782 119.800 0.114 0.000 2.296 74 Q HA 0.232 4.573 4.340 0.001 0.000 0.257 74 Q C 0.670 176.646 176.000 -0.040 0.000 0.942 74 Q CA -0.231 55.485 55.803 -0.145 0.000 0.939 74 Q CB 1.519 30.207 28.738 -0.082 0.000 1.198 74 Q HN 0.929 nan 8.270 nan 0.000 0.429 75 T N 0.092 114.635 114.554 -0.018 0.000 2.995 75 T HA -0.102 4.248 4.350 0.001 0.000 0.269 75 T C 0.973 175.642 174.700 -0.052 0.000 1.091 75 T CA 1.056 63.154 62.100 -0.004 0.000 1.128 75 T CB -0.083 68.800 68.868 0.024 0.000 0.891 75 T HN 0.672 nan 8.240 nan 0.000 0.492 76 N N 1.173 119.843 118.700 -0.050 0.000 2.322 76 N HA 0.090 4.831 4.740 0.001 0.000 0.194 76 N C 0.863 176.352 175.510 -0.036 0.000 1.126 76 N CA 0.586 53.604 53.050 -0.054 0.000 0.845 76 N CB -0.092 38.362 38.487 -0.056 0.000 0.976 76 N HN 0.447 nan 8.380 nan 0.000 0.475 77 S N -0.536 115.153 115.700 -0.018 0.000 3.140 77 S HA -0.354 4.117 4.470 0.001 0.000 0.283 77 S C 0.256 174.882 174.600 0.044 0.000 1.462 77 S CA 1.681 59.888 58.200 0.012 0.000 3.164 77 S CB -1.211 61.988 63.200 -0.002 0.000 1.477 77 S HN 0.683 nan 8.310 nan 0.000 0.493 78 M N 2.147 121.761 119.600 0.024 0.000 2.204 78 M HA 0.580 5.060 4.480 0.001 0.000 0.293 78 M C -0.082 176.220 176.300 0.004 0.000 0.994 78 M CA -0.150 55.182 55.300 0.053 0.000 0.925 78 M CB 1.852 34.470 32.600 0.030 0.000 1.577 78 M HN 0.484 nan 8.290 nan 0.000 0.439 79 G N 3.497 112.322 108.800 0.042 0.000 2.403 79 G HA2 0.506 4.466 3.960 0.001 0.000 0.259 79 G HA3 0.506 4.466 3.960 0.001 0.000 0.259 79 G C -1.007 173.860 174.900 -0.054 0.000 1.244 79 G CA -0.402 44.682 45.100 -0.027 0.000 0.849 79 G HN 0.582 nan 8.290 nan 0.000 0.532 80 V N 4.195 124.043 119.914 -0.110 0.000 2.384 80 V HA 0.345 4.465 4.120 0.001 0.000 0.287 80 V C -0.362 175.637 176.094 -0.158 0.000 1.020 80 V CA -0.775 61.476 62.300 -0.082 0.000 0.850 80 V CB 1.459 33.229 31.823 -0.089 0.000 0.987 80 V HN 0.527 nan 8.190 nan 0.000 0.436 81 I N 3.556 124.031 120.570 -0.159 0.000 2.382 81 I HA 0.393 4.564 4.170 0.001 0.000 0.286 81 I C -0.103 175.975 176.117 -0.064 0.000 1.002 81 I CA -0.448 60.692 61.300 -0.267 0.000 1.135 81 I CB 1.502 39.156 38.000 -0.577 0.000 1.288 81 I HN 0.591 nan 8.210 nan 0.000 0.448 82 D N 4.095 124.477 120.400 -0.031 0.000 2.329 82 D HA 0.097 4.737 4.640 0.001 0.000 0.246 82 D C 1.462 177.828 176.300 0.110 0.000 1.111 82 D CA -0.144 53.883 54.000 0.046 0.000 0.941 82 D CB 1.297 42.114 40.800 0.029 0.000 1.169 82 D HN 0.642 nan 8.370 nan 0.000 0.441 83 E N 0.363 120.628 120.200 0.108 0.000 2.219 83 E HA -0.275 4.076 4.350 0.001 0.000 0.198 83 E C 1.452 178.114 176.600 0.105 0.000 0.998 83 E CA 1.442 57.912 56.400 0.117 0.000 0.818 83 E CB -0.317 29.446 29.700 0.105 0.000 0.741 83 E HN 0.353 nan 8.360 nan 0.000 0.477 84 S N 0.104 115.865 115.700 0.100 0.000 2.453 84 S HA -0.188 4.283 4.470 0.001 0.000 0.231 84 S C 1.022 175.702 174.600 0.132 0.000 1.005 84 S CA 0.141 58.396 58.200 0.092 0.000 0.949 84 S CB -0.491 62.754 63.200 0.075 0.000 0.774 84 S HN 0.433 nan 8.310 nan 0.000 0.510 85 Y N 4.144 124.452 120.300 0.013 0.000 2.734 85 Y HA 0.336 4.887 4.550 0.001 0.000 0.353 85 Y C 1.084 177.010 175.900 0.043 0.000 1.244 85 Y CA -0.965 57.144 58.100 0.015 0.000 1.950 85 Y CB -0.586 37.864 38.460 -0.017 0.000 2.028 85 Y HN 0.476 nan 8.280 nan 0.000 0.421 86 K N 0.544 120.889 120.400 -0.091 0.000 2.483 86 K HA 0.382 4.702 4.320 0.001 0.000 0.206 86 K C 0.800 177.295 176.600 -0.176 0.000 1.086 86 K CA -0.059 56.161 56.287 -0.111 0.000 1.052 86 K CB 0.284 32.766 32.500 -0.030 0.000 0.904 86 K HN 0.461 nan 8.250 nan 0.000 0.557 87 G N 1.026 109.692 108.800 -0.224 0.000 2.651 87 G HA2 -0.057 3.904 3.960 0.001 0.000 0.260 87 G HA3 -0.057 3.904 3.960 0.001 0.000 0.260 87 G C -0.242 174.500 174.900 -0.263 0.000 1.216 87 G CA -0.180 44.803 45.100 -0.194 0.000 0.913 87 G HN 0.124 nan 8.290 nan 0.000 0.535 88 D N -1.060 119.225 120.400 -0.193 0.000 2.264 88 D HA -0.055 4.586 4.640 0.001 0.000 0.208 88 D C 1.347 177.482 176.300 -0.275 0.000 0.966 88 D CA 0.888 54.767 54.000 -0.202 0.000 0.864 88 D CB 0.158 40.900 40.800 -0.095 0.000 0.933 88 D HN 0.296 nan 8.370 nan 0.000 0.499 89 N N -0.134 118.430 118.700 -0.227 0.000 2.238 89 N HA 0.085 4.825 4.740 0.001 0.000 0.235 89 N C -0.983 174.425 175.510 -0.171 0.000 1.209 89 N CA -0.197 52.777 53.050 -0.127 0.000 0.879 89 N CB 0.859 39.408 38.487 0.103 0.000 1.136 89 N HN -0.076 nan 8.380 nan 0.000 0.517 90 D N 0.560 120.687 120.400 -0.454 0.000 2.713 90 D HA 0.090 4.731 4.640 0.001 0.000 0.229 90 D C -0.343 175.721 176.300 -0.393 0.000 1.136 90 D CA 0.025 53.671 54.000 -0.590 0.000 1.010 90 D CB -0.478 39.608 40.800 -1.191 0.000 1.084 90 D HN 0.147 nan 8.370 nan 0.000 0.495 91 F N 0.042 120.072 119.950 0.134 0.000 2.380 91 F HA 0.313 4.841 4.527 0.001 0.000 0.325 91 F C 0.766 176.804 175.800 0.396 0.000 1.136 91 F CA -0.662 57.425 58.000 0.145 0.000 1.171 91 F CB 0.756 39.722 39.000 -0.057 0.000 1.230 91 F HN 0.055 nan 8.300 nan 0.000 0.554 92 W N 2.066 123.397 121.300 0.051 0.000 2.449 92 W HA 0.550 5.210 4.660 0.000 0.000 0.331 92 W C -1.080 175.295 176.519 -0.240 0.000 1.119 92 W CA -1.122 56.259 57.345 0.060 0.000 1.240 92 W CB 0.482 29.949 29.460 0.012 0.000 1.251 92 W HN 0.125 nan 8.180 nan 0.000 0.576 93 F N 1.551 121.709 119.950 0.346 0.000 2.588 93 F HA 0.431 4.959 4.527 0.001 0.000 0.314 93 F C -0.868 175.090 175.800 0.262 0.000 1.069 93 F CA -1.410 56.741 58.000 0.252 0.000 0.931 93 F CB 1.560 40.661 39.000 0.168 0.000 1.260 93 F HN 0.046 nan 8.300 nan 0.000 0.465 94 F N 5.315 125.427 119.950 0.270 0.000 2.361 94 F HA 0.509 5.036 4.527 0.000 0.000 0.364 94 F C -2.363 173.515 175.800 0.130 0.000 1.117 94 F CA -2.668 55.437 58.000 0.175 0.000 1.071 94 F CB 1.284 40.353 39.000 0.116 0.000 1.188 94 F HN 0.082 nan 8.300 nan 0.000 0.464 95 P HA 0.162 nan 4.420 nan 0.000 0.268 95 P C -1.104 175.975 177.300 -0.367 0.000 1.541 95 P CA 0.105 63.096 63.100 -0.181 0.000 1.093 95 P CB 0.610 32.410 31.700 0.166 0.000 1.551 96 A N 4.443 127.013 122.820 -0.417 0.000 2.274 96 A HA 0.429 4.749 4.320 0.001 0.000 0.309 96 A C -1.162 176.445 177.584 0.038 0.000 1.226 96 A CA -0.661 51.293 52.037 -0.139 0.000 0.853 96 A CB 0.381 19.463 19.000 0.136 0.000 1.146 96 A HN 0.503 nan 8.150 nan 0.000 0.518 97 Y N 2.588 122.978 120.300 0.150 0.000 2.331 97 Y HA 0.526 5.077 4.550 0.001 0.000 0.338 97 Y C 0.285 176.283 175.900 0.162 0.000 0.992 97 Y CA -0.523 57.707 58.100 0.216 0.000 1.121 97 Y CB 1.244 39.842 38.460 0.230 0.000 1.184 97 Y HN 0.821 nan 8.280 nan 0.000 0.469 98 A N 6.412 129.117 122.820 -0.192 0.000 2.276 98 A HA 0.365 4.685 4.320 0.001 0.000 0.300 98 A C -0.094 177.444 177.584 -0.077 0.000 1.235 98 A CA -0.464 51.528 52.037 -0.074 0.000 0.867 98 A CB 0.353 19.297 19.000 -0.093 0.000 1.137 98 A HN 0.868 nan 8.150 nan 0.000 0.527 99 L N 1.848 123.159 121.223 0.147 0.000 2.554 99 L HA 0.153 4.494 4.340 0.001 0.000 0.226 99 L C 1.355 178.296 176.870 0.118 0.000 1.137 99 L CA 1.251 56.218 54.840 0.210 0.000 0.863 99 L CB -1.132 41.144 42.059 0.362 0.000 0.985 99 L HN 0.902 nan 8.230 nan 0.000 0.451 100 R N -3.112 117.419 120.500 0.051 0.000 2.752 100 R HA 0.376 4.716 4.340 0.001 0.000 0.271 100 R C -1.176 175.121 176.300 -0.006 0.000 1.026 100 R CA -0.974 55.137 56.100 0.019 0.000 0.901 100 R CB 0.511 30.816 30.300 0.008 0.000 1.243 100 R HN -0.267 nan 8.270 nan 0.000 0.463 101 D N 0.985 121.381 120.400 -0.007 0.000 2.493 101 D HA 0.184 4.825 4.640 0.001 0.000 0.240 101 D C -0.497 175.802 176.300 -0.002 0.000 1.142 101 D CA 1.098 55.093 54.000 -0.009 0.000 0.872 101 D CB 1.168 41.965 40.800 -0.006 0.000 1.173 101 D HN 0.491 nan 8.370 nan 0.000 0.467 102 T N 1.524 116.084 114.554 0.009 0.000 2.889 102 T HA 0.303 4.653 4.350 0.001 0.000 0.315 102 T C -1.701 173.029 174.700 0.051 0.000 1.291 102 T CA -0.804 61.320 62.100 0.040 0.000 1.028 102 T CB 1.215 70.124 68.868 0.068 0.000 1.235 102 T HN 0.135 nan 8.240 nan 0.000 0.491 103 E N 3.190 123.442 120.200 0.088 0.000 2.199 103 E HA 0.450 4.800 4.350 0.001 0.000 0.265 103 E C -0.765 175.916 176.600 0.135 0.000 0.882 103 E CA -0.527 55.919 56.400 0.077 0.000 0.759 103 E CB 2.198 31.933 29.700 0.058 0.000 1.148 103 E HN 0.577 nan 8.360 nan 0.000 0.412 104 I N 2.936 123.517 120.570 0.019 0.000 2.336 104 I HA 0.187 4.357 4.170 0.001 0.000 0.292 104 I C 0.390 176.466 176.117 -0.068 0.000 0.991 104 I CA -0.679 60.547 61.300 -0.122 0.000 1.227 104 I CB 0.928 38.732 38.000 -0.326 0.000 1.366 104 I HN -0.006 nan 8.210 nan 0.000 0.466 105 K N 5.850 126.234 120.400 -0.027 0.000 2.172 105 K HA 0.239 4.560 4.320 0.001 0.000 0.276 105 K C -0.224 176.351 176.600 -0.043 0.000 1.013 105 K CA -0.876 55.409 56.287 -0.005 0.000 0.913 105 K CB 1.406 33.935 32.500 0.048 0.000 1.055 105 K HN 0.470 nan 8.250 nan 0.000 0.461 106 K N 0.638 121.017 120.400 -0.035 0.000 2.504 106 K HA -0.125 4.196 4.320 0.001 0.000 0.278 106 K C 0.805 177.387 176.600 -0.031 0.000 1.025 106 K CA 1.498 57.762 56.287 -0.039 0.000 1.093 106 K CB -0.225 32.256 32.500 -0.032 0.000 0.873 106 K HN 0.822 nan 8.250 nan 0.000 0.483 107 G N 3.154 111.931 108.800 -0.038 0.000 2.258 107 G HA2 -0.226 3.735 3.960 0.001 0.000 0.233 107 G HA3 -0.226 3.735 3.960 0.001 0.000 0.233 107 G C -0.463 174.428 174.900 -0.016 0.000 1.006 107 G CA 0.056 45.142 45.100 -0.023 0.000 0.620 107 G HN 0.746 nan 8.290 nan 0.000 0.511 108 D N 1.408 121.790 120.400 -0.031 0.000 2.531 108 D HA 0.238 4.878 4.640 0.001 0.000 0.239 108 D C 1.083 177.352 176.300 -0.053 0.000 1.144 108 D CA 0.294 54.285 54.000 -0.014 0.000 0.869 108 D CB 0.307 41.034 40.800 -0.122 0.000 1.160 108 D HN 0.386 nan 8.370 nan 0.000 0.484 109 R N 3.101 123.618 120.500 0.028 0.000 2.441 109 R HA 0.136 4.477 4.340 0.001 0.000 0.300 109 R C 1.205 177.506 176.300 0.000 0.000 1.284 109 R CA -0.048 56.065 56.100 0.022 0.000 1.069 109 R CB -0.026 30.311 30.300 0.061 0.000 1.087 109 R HN 0.547 nan 8.270 nan 0.000 0.519 110 I N -1.571 118.915 120.570 -0.140 0.000 3.941 110 I HA 0.191 4.362 4.170 0.001 0.000 0.321 110 I C 0.453 176.348 176.117 -0.369 0.000 1.284 110 I CA -0.428 60.692 61.300 -0.299 0.000 1.226 110 I CB 0.423 38.060 38.000 -0.606 0.000 1.045 110 I HN 0.401 nan 8.210 nan 0.000 0.420 111 C N 0.344 119.539 119.300 -0.175 0.000 3.320 111 C HA 0.777 5.237 4.460 0.001 0.000 0.335 111 C C -1.221 173.881 174.990 0.186 0.000 1.430 111 C CA -0.599 58.413 59.018 -0.010 0.000 1.271 111 C CB 1.341 29.088 27.740 0.011 0.000 1.609 111 C HN 0.625 nan 8.230 nan 0.000 0.457 112 Q N 0.938 120.941 119.800 0.339 0.000 2.416 112 Q HA 0.841 5.182 4.340 0.001 0.000 0.281 112 Q C -1.322 175.131 176.000 0.756 0.000 1.067 112 Q CA -0.508 55.581 55.803 0.476 0.000 0.809 112 Q CB 2.486 31.453 28.738 0.381 0.000 1.418 112 Q HN 1.361 nan 8.270 nan 0.000 0.411 113 F N -0.684 119.556 119.950 0.483 0.000 2.599 113 F HA 0.827 5.354 4.527 0.001 0.000 0.311 113 F C -1.286 174.421 175.800 -0.154 0.000 1.076 113 F CA -0.996 57.176 58.000 0.287 0.000 0.937 113 F CB 1.924 41.142 39.000 0.363 0.000 1.282 113 F HN 0.865 nan 8.300 nan 0.000 0.460 114 R N 3.556 123.552 120.500 -0.841 0.000 2.888 114 R HA 0.831 5.171 4.340 0.001 0.000 0.264 114 R C -1.341 174.715 176.300 -0.407 0.000 1.045 114 R CA -0.985 54.521 56.100 -0.990 0.000 0.962 114 R CB 2.190 31.527 30.300 -1.605 0.000 1.210 114 R HN 0.979 nan 8.270 nan 0.000 0.479 115 I N -1.149 119.254 120.570 -0.280 0.000 2.676 115 I HA 0.621 4.792 4.170 0.001 0.000 0.309 115 I C -0.535 175.530 176.117 -0.086 0.000 0.990 115 I CA -1.163 60.106 61.300 -0.051 0.000 1.168 115 I CB 1.859 39.898 38.000 0.065 0.000 1.343 115 I HN 0.644 nan 8.210 nan 0.000 0.482 116 M N 3.133 122.732 119.600 -0.001 0.000 2.413 116 M HA 0.363 4.844 4.480 0.001 0.000 0.287 116 M C -1.051 175.142 176.300 -0.178 0.000 1.186 116 M CA -0.720 54.532 55.300 -0.081 0.000 0.927 116 M CB 2.439 34.855 32.600 -0.307 0.000 1.715 116 M HN 0.654 nan 8.290 nan 0.000 0.478 117 K N 2.979 123.083 120.400 -0.494 0.000 2.485 117 K HA 0.079 4.399 4.320 0.001 0.000 0.277 117 K C -0.436 175.966 176.600 -0.329 0.000 0.990 117 K CA 0.586 56.407 56.287 -0.776 0.000 0.994 117 K CB 0.576 32.714 32.500 -0.604 0.000 0.906 117 K HN 0.559 nan 8.250 nan 0.000 0.488 118 K N 2.714 122.961 120.400 -0.255 0.000 2.397 118 K HA -0.050 4.270 4.320 0.001 0.000 0.265 118 K C 0.626 177.171 176.600 -0.091 0.000 0.982 118 K CA 0.087 56.310 56.287 -0.107 0.000 0.931 118 K CB 0.274 32.733 32.500 -0.068 0.000 0.943 118 K HN 0.527 nan 8.250 nan 0.000 0.501 119 M N 0.518 120.093 119.600 -0.041 0.000 2.248 119 M HA 0.204 4.684 4.480 0.001 0.000 0.337 119 M C -2.151 174.127 176.300 -0.038 0.000 1.121 119 M CA -1.275 54.006 55.300 -0.032 0.000 1.155 119 M CB -0.303 32.290 32.600 -0.011 0.000 1.514 119 M HN 0.194 nan 8.290 nan 0.000 0.452 120 P HA 0.147 nan 4.420 nan 0.000 0.267 120 P C -0.800 176.488 177.300 -0.020 0.000 1.200 120 P CA -0.030 63.052 63.100 -0.029 0.000 0.772 120 P CB 0.340 32.026 31.700 -0.023 0.000 0.855 121 A N 2.243 125.052 122.820 -0.018 0.000 2.567 121 A HA 0.346 4.667 4.320 0.001 0.000 0.240 121 A C 0.363 177.941 177.584 -0.010 0.000 1.053 121 A CA 0.134 52.163 52.037 -0.012 0.000 0.755 121 A CB -0.693 18.301 19.000 -0.010 0.000 0.978 121 A HN 0.452 nan 8.150 nan 0.000 0.507 122 V N 0.439 120.348 119.914 -0.009 0.000 2.914 122 V HA 0.820 4.940 4.120 0.001 0.000 0.314 122 V C -0.404 175.686 176.094 -0.006 0.000 1.084 122 V CA -0.827 61.469 62.300 -0.007 0.000 0.963 122 V CB 1.837 33.656 31.823 -0.007 0.000 1.025 122 V HN 0.940 nan 8.190 nan 0.000 0.432 123 E N 2.217 122.414 120.200 -0.006 0.000 2.191 123 E HA 0.569 4.920 4.350 0.001 0.000 0.263 123 E C -1.788 174.809 176.600 -0.005 0.000 0.881 123 E CA -0.863 55.534 56.400 -0.005 0.000 0.757 123 E CB 1.815 31.513 29.700 -0.004 0.000 1.147 123 E HN 0.728 nan 8.360 nan 0.000 0.414 124 L N 4.538 125.757 121.223 -0.006 0.000 2.276 124 L HA 0.314 4.654 4.340 0.001 0.000 0.286 124 L C -0.793 176.073 176.870 -0.007 0.000 1.061 124 L CA -0.384 54.452 54.840 -0.007 0.000 0.807 124 L CB 1.575 43.628 42.059 -0.009 0.000 1.177 124 L HN 0.374 nan 8.230 nan 0.000 0.429 125 V N 2.906 122.816 119.914 -0.006 0.000 2.443 125 V HA 0.316 4.436 4.120 0.001 0.000 0.293 125 V C 0.046 176.136 176.094 -0.006 0.000 1.021 125 V CA -0.958 61.339 62.300 -0.005 0.000 0.848 125 V CB 1.502 33.324 31.823 -0.002 0.000 0.998 125 V HN 0.727 nan 8.190 nan 0.000 0.424 126 E N 3.774 123.969 120.200 -0.008 0.000 2.344 126 E HA 0.437 4.787 4.350 0.001 0.000 0.270 126 E C -0.517 176.078 176.600 -0.008 0.000 1.021 126 E CA -0.305 56.088 56.400 -0.012 0.000 0.887 126 E CB 1.410 31.101 29.700 -0.015 0.000 0.997 126 E HN 0.693 nan 8.360 nan 0.000 0.429 127 V N 1.247 121.155 119.914 -0.010 0.000 2.960 127 V HA 0.351 4.471 4.120 0.001 0.000 0.315 127 V C 0.464 176.545 176.094 -0.021 0.000 1.087 127 V CA -0.562 61.738 62.300 -0.000 0.000 0.982 127 V CB 1.857 33.688 31.823 0.013 0.000 1.039 127 V HN 0.851 nan 8.190 nan 0.000 0.437 128 E N 0.454 120.653 120.200 -0.002 0.000 2.216 128 E HA 0.111 4.462 4.350 0.001 0.000 0.192 128 E C -0.086 176.337 176.600 -0.294 0.000 0.988 128 E CA 0.930 57.287 56.400 -0.072 0.000 0.834 128 E CB 0.064 29.804 29.700 0.068 0.000 0.772 128 E HN 0.768 nan 8.360 nan 0.000 0.479 129 H N -0.774 118.294 119.070 -0.004 0.000 2.996 129 H HA 0.232 4.788 4.556 0.001 0.000 0.368 129 H C -0.808 174.517 175.328 -0.004 0.000 1.185 129 H CA -0.841 55.205 56.048 -0.004 0.000 1.160 129 H CB 1.648 31.408 29.762 -0.003 0.000 1.820 129 H HN -0.077 nan 8.280 nan 0.000 0.547 130 L N 0.000 121.284 121.223 0.101 0.000 2.949 130 L HA 0.000 4.340 4.340 0.001 0.000 0.249 130 L CA 0.000 54.875 54.840 0.059 0.000 0.813 130 L CB 0.000 42.076 42.059 0.029 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502