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 1jwg_1_B DATA FIRST_RESID 7 DATA SEQUENCE PETLEARINR ATNPLNKELD WASINGFcEQ LNEDFEGPPL ATRLLAHKIQ DATA SEQUENCE SPQEWEAIQA LTVLETcMKS CGKRFHDEVG KFRFLNELIK VVSPKYLGSR DATA SEQUENCE TSEKVKNKIL ELLYSWTVGL PEEVKIAEAY QMLKKQGIVK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.310 177.300 0.017 0.000 1.155 7 P CA 0.000 63.110 63.100 0.016 0.000 0.800 7 P CB 0.000 31.707 31.700 0.012 0.000 0.726 8 E N 0.925 121.131 120.200 0.010 0.000 2.474 8 E HA 0.119 4.469 4.350 -0.001 0.000 0.194 8 E C 0.499 177.100 176.600 0.001 0.000 1.041 8 E CA 0.706 57.109 56.400 0.004 0.000 0.874 8 E CB -0.132 29.565 29.700 -0.004 0.000 0.914 8 E HN 0.584 nan 8.360 nan 0.000 0.498 9 T N -1.164 113.396 114.554 0.011 0.000 2.900 9 T HA 0.024 4.374 4.350 -0.001 0.000 0.307 9 T C 1.217 175.936 174.700 0.032 0.000 1.065 9 T CA -0.681 61.426 62.100 0.012 0.000 1.105 9 T CB 0.766 69.647 68.868 0.021 0.000 0.979 9 T HN -0.181 nan 8.240 nan 0.000 0.544 10 L N 1.541 122.774 121.223 0.017 0.000 2.013 10 L HA -0.043 4.297 4.340 -0.001 0.000 0.212 10 L C 2.656 179.653 176.870 0.211 0.000 1.073 10 L CA 1.805 56.688 54.840 0.072 0.000 0.753 10 L CB -1.667 40.397 42.059 0.008 0.000 0.890 10 L HN 0.816 nan 8.230 nan 0.000 0.432 11 E N -0.628 119.649 120.200 0.128 0.000 2.033 11 E HA -0.217 4.132 4.350 -0.001 0.000 0.199 11 E C 2.268 178.920 176.600 0.086 0.000 1.011 11 E CA 1.657 58.121 56.400 0.106 0.000 0.815 11 E CB -0.518 29.221 29.700 0.064 0.000 0.755 11 E HN 0.491 nan 8.360 nan 0.000 0.451 12 A N 0.823 123.684 122.820 0.068 0.000 1.933 12 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 12 A C 2.057 179.678 177.584 0.061 0.000 1.175 12 A CA 1.726 53.793 52.037 0.050 0.000 0.628 12 A CB -0.413 18.609 19.000 0.037 0.000 0.814 12 A HN 0.089 nan 8.150 nan 0.000 0.444 13 R N -1.276 119.290 120.500 0.109 0.000 2.066 13 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 13 R C 2.023 178.383 176.300 0.100 0.000 1.131 13 R CA 1.431 57.615 56.100 0.141 0.000 0.955 13 R CB -0.519 29.919 30.300 0.230 0.000 0.851 13 R HN 0.498 nan 8.270 nan 0.000 0.432 14 I N 1.825 122.462 120.570 0.112 0.000 2.361 14 I HA -0.227 3.943 4.170 -0.001 0.000 0.251 14 I C 1.214 177.252 176.117 -0.131 0.000 1.133 14 I CA 1.503 62.691 61.300 -0.187 0.000 1.413 14 I CB -0.326 37.502 38.000 -0.287 0.000 1.073 14 I HN 0.172 nan 8.210 nan 0.000 0.424 15 N N -0.300 118.375 118.700 -0.042 0.000 2.120 15 N HA -0.189 4.551 4.740 -0.001 0.000 0.188 15 N C 2.014 177.486 175.510 -0.063 0.000 1.024 15 N CA 0.932 53.956 53.050 -0.043 0.000 0.852 15 N CB -0.143 38.342 38.487 -0.004 0.000 1.003 15 N HN 0.284 nan 8.380 nan 0.000 0.424 16 R N 0.652 121.123 120.500 -0.048 0.000 2.073 16 R HA 0.052 4.391 4.340 -0.001 0.000 0.229 16 R C 2.156 178.393 176.300 -0.106 0.000 1.120 16 R CA 1.046 57.115 56.100 -0.052 0.000 0.967 16 R CB -0.105 30.183 30.300 -0.020 0.000 0.862 16 R HN 0.158 nan 8.270 nan 0.000 0.436 17 A N -0.132 122.607 122.820 -0.136 0.000 2.070 17 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 17 A C 1.708 179.107 177.584 -0.307 0.000 1.159 17 A CA 1.850 53.757 52.037 -0.217 0.000 0.656 17 A CB -0.279 18.578 19.000 -0.237 0.000 0.800 17 A HN 0.518 nan 8.150 nan 0.000 0.453 18 T N -3.501 110.884 114.554 -0.283 0.000 3.132 18 T HA 0.158 4.507 4.350 -0.001 0.000 0.274 18 T C 0.281 174.800 174.700 -0.301 0.000 1.011 18 T CA -0.399 61.492 62.100 -0.348 0.000 0.899 18 T CB -0.515 68.173 68.868 -0.299 0.000 1.089 18 T HN 0.227 nan 8.240 nan 0.000 0.543 19 N N 3.325 121.899 118.700 -0.210 0.000 2.359 19 N HA 0.059 4.799 4.740 -0.001 0.000 0.261 19 N C -1.818 173.624 175.510 -0.113 0.000 1.267 19 N CA -1.220 51.758 53.050 -0.121 0.000 0.864 19 N CB 1.548 40.000 38.487 -0.058 0.000 1.063 19 N HN 0.081 nan 8.380 nan 0.000 0.474 20 P HA -0.049 nan 4.420 nan 0.000 0.225 20 P C 1.066 178.503 177.300 0.228 0.000 1.148 20 P CA 0.941 64.097 63.100 0.093 0.000 0.779 20 P CB 0.285 32.028 31.700 0.073 0.000 0.780 21 L N -1.987 119.315 121.223 0.132 0.000 2.591 21 L HA 0.079 4.418 4.340 -0.001 0.000 0.228 21 L C 0.437 177.407 176.870 0.166 0.000 1.133 21 L CA -0.083 54.834 54.840 0.129 0.000 0.880 21 L CB -0.631 41.470 42.059 0.069 0.000 1.033 21 L HN -0.095 nan 8.230 nan 0.000 0.450 22 N N 1.300 120.140 118.700 0.232 0.000 2.440 22 N HA -0.024 4.715 4.740 -0.001 0.000 0.265 22 N C 0.991 176.718 175.510 0.362 0.000 1.239 22 N CA 0.248 53.456 53.050 0.263 0.000 0.909 22 N CB 0.910 39.511 38.487 0.191 0.000 1.066 22 N HN 0.079 nan 8.380 nan 0.000 0.474 23 K N 1.665 122.173 120.400 0.180 0.000 2.103 23 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 23 K C 0.244 176.905 176.600 0.103 0.000 1.052 23 K CA 1.227 57.566 56.287 0.086 0.000 0.945 23 K CB 0.206 32.733 32.500 0.046 0.000 0.722 23 K HN 0.734 nan 8.250 nan 0.000 0.443 24 E N 0.070 120.387 120.200 0.195 0.000 2.446 24 E HA 0.349 4.699 4.350 -0.001 0.000 0.276 24 E C -0.765 175.983 176.600 0.245 0.000 0.969 24 E CA -0.866 55.669 56.400 0.225 0.000 0.800 24 E CB 1.101 30.885 29.700 0.141 0.000 1.341 24 E HN -0.174 nan 8.360 nan 0.000 0.460 25 L N 1.581 122.915 121.223 0.185 0.000 2.601 25 L HA -0.013 4.326 4.340 -0.001 0.000 0.277 25 L C 0.170 176.906 176.870 -0.224 0.000 1.219 25 L CA 0.303 55.051 54.840 -0.153 0.000 0.915 25 L CB -0.083 41.738 42.059 -0.396 0.000 1.160 25 L HN 0.601 nan 8.230 nan 0.000 0.494 26 D N 3.156 123.393 120.400 -0.272 0.000 2.522 26 D HA 0.040 4.679 4.640 -0.001 0.000 0.218 26 D C 0.655 176.850 176.300 -0.175 0.000 1.149 26 D CA -0.232 53.684 54.000 -0.141 0.000 0.981 26 D CB 0.271 41.015 40.800 -0.093 0.000 1.041 26 D HN 0.337 nan 8.370 nan 0.000 0.518 27 W N 2.666 123.980 121.300 0.023 0.000 2.363 27 W HA -0.145 4.515 4.660 -0.001 0.000 0.296 27 W C 2.391 178.920 176.519 0.017 0.000 1.212 27 W CA 0.949 58.305 57.345 0.019 0.000 1.260 27 W CB -0.144 29.331 29.460 0.024 0.000 1.131 27 W HN 0.504 nan 8.180 nan 0.000 0.530 28 A N -0.444 122.509 122.820 0.222 0.000 1.933 28 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 28 A C 2.017 179.657 177.584 0.094 0.000 1.175 28 A CA 2.181 54.301 52.037 0.138 0.000 0.628 28 A CB -0.975 18.085 19.000 0.099 0.000 0.814 28 A HN 0.186 nan 8.150 nan 0.000 0.444 29 S N -0.426 115.307 115.700 0.055 0.000 2.377 29 S HA -0.011 4.459 4.470 -0.001 0.000 0.223 29 S C 1.797 176.421 174.600 0.039 0.000 1.030 29 S CA 1.089 59.307 58.200 0.031 0.000 0.970 29 S CB -0.419 62.771 63.200 -0.017 0.000 0.830 29 S HN 0.532 nan 8.310 nan 0.000 0.473 30 I N 2.249 122.814 120.570 -0.008 0.000 2.127 30 I HA -0.272 3.898 4.170 -0.001 0.000 0.241 30 I C 2.017 178.211 176.117 0.127 0.000 1.075 30 I CA 1.368 62.663 61.300 -0.008 0.000 1.334 30 I CB -0.512 37.405 38.000 -0.139 0.000 1.040 30 I HN 0.336 nan 8.210 nan 0.000 0.405 31 N N 0.288 119.087 118.700 0.165 0.000 2.188 31 N HA -0.117 4.623 4.740 -0.001 0.000 0.184 31 N C 1.946 177.508 175.510 0.087 0.000 1.018 31 N CA 1.013 54.148 53.050 0.142 0.000 0.858 31 N CB -0.268 38.308 38.487 0.148 0.000 0.989 31 N HN 0.397 nan 8.380 nan 0.000 0.426 32 G N 0.219 109.071 108.800 0.086 0.000 2.448 32 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 32 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 32 G C 1.212 176.138 174.900 0.044 0.000 1.127 32 G CA 0.162 45.293 45.100 0.051 0.000 0.766 32 G HN 0.278 nan 8.290 nan 0.000 0.552 33 F N 1.061 120.983 119.950 -0.047 0.000 2.098 33 F HA -0.070 4.457 4.527 -0.001 0.000 0.294 33 F C 2.723 178.457 175.800 -0.111 0.000 1.107 33 F CA 1.391 59.349 58.000 -0.070 0.000 1.234 33 F CB -0.424 38.533 39.000 -0.072 0.000 1.002 33 F HN 0.168 nan 8.300 nan 0.000 0.472 34 c N 0.905 119.511 118.600 0.011 0.000 2.413 34 c HA -0.165 4.405 4.570 -0.001 0.000 0.276 34 c C 2.661 176.618 174.090 -0.221 0.000 1.248 34 c CA 1.131 57.366 56.329 -0.156 0.000 1.742 34 c CB -1.064 41.413 42.510 -0.055 0.000 2.017 34 c HN 0.487 nan 8.230 nan 0.000 0.481 35 E N 0.088 120.207 120.200 -0.135 0.000 2.268 35 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 35 E C 2.009 178.515 176.600 -0.156 0.000 0.995 35 E CA 1.031 57.358 56.400 -0.122 0.000 0.836 35 E CB -0.267 29.395 29.700 -0.063 0.000 0.763 35 E HN 0.641 nan 8.360 nan 0.000 0.491 36 Q N 0.301 119.970 119.800 -0.218 0.000 2.391 36 Q HA -0.004 4.335 4.340 -0.001 0.000 0.211 36 Q C 2.063 177.896 176.000 -0.278 0.000 0.908 36 Q CA 0.161 55.834 55.803 -0.217 0.000 0.920 36 Q CB 0.020 28.635 28.738 -0.205 0.000 1.056 36 Q HN 0.261 nan 8.270 nan 0.000 0.523 37 L N -0.283 120.697 121.223 -0.404 0.000 2.191 37 L HA -0.022 4.318 4.340 -0.001 0.000 0.212 37 L C 0.758 177.491 176.870 -0.229 0.000 1.103 37 L CA 1.703 56.308 54.840 -0.393 0.000 0.769 37 L CB -0.995 40.749 42.059 -0.526 0.000 0.908 37 L HN 0.119 nan 8.230 nan 0.000 0.438 38 N N -0.302 118.283 118.700 -0.191 0.000 2.313 38 N HA -0.078 4.662 4.740 -0.001 0.000 0.207 38 N C 1.408 176.861 175.510 -0.095 0.000 1.141 38 N CA 0.542 53.513 53.050 -0.131 0.000 0.830 38 N CB -0.596 37.818 38.487 -0.123 0.000 1.008 38 N HN 0.658 nan 8.380 nan 0.000 0.481 39 E N 0.623 120.764 120.200 -0.098 0.000 2.347 39 E HA -0.082 4.267 4.350 -0.001 0.000 0.196 39 E C -0.656 175.925 176.600 -0.032 0.000 1.008 39 E CA 0.718 57.080 56.400 -0.064 0.000 0.852 39 E CB 0.175 29.833 29.700 -0.070 0.000 0.783 39 E HN 0.240 nan 8.360 nan 0.000 0.505 40 D N -1.235 119.147 120.400 -0.030 0.000 2.477 40 D HA 0.091 4.730 4.640 -0.001 0.000 0.234 40 D C 0.305 176.632 176.300 0.045 0.000 1.048 40 D CA -0.626 53.388 54.000 0.023 0.000 0.959 40 D CB 1.186 41.999 40.800 0.022 0.000 1.408 40 D HN -0.040 nan 8.370 nan 0.000 0.496 41 F N 1.927 121.856 119.950 -0.035 0.000 2.102 41 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 41 F C 1.898 177.681 175.800 -0.029 0.000 1.105 41 F CA 1.427 59.408 58.000 -0.031 0.000 1.239 41 F CB 0.241 39.227 39.000 -0.025 0.000 0.991 41 F HN 0.300 nan 8.300 nan 0.000 0.474 42 E N 0.220 120.419 120.200 -0.001 0.000 2.445 42 E HA 0.121 4.470 4.350 -0.001 0.000 0.189 42 E C 1.972 178.513 176.600 -0.098 0.000 1.069 42 E CA 0.602 56.930 56.400 -0.120 0.000 0.871 42 E CB -0.610 29.165 29.700 0.125 0.000 0.991 42 E HN 0.529 nan 8.360 nan 0.000 0.481 43 G N 2.749 111.487 108.800 -0.103 0.000 2.464 43 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.214 43 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.214 43 G C -0.656 174.186 174.900 -0.097 0.000 1.218 43 G CA 0.449 45.491 45.100 -0.097 0.000 0.794 43 G HN 0.298 nan 8.290 nan 0.000 0.542 44 P HA -0.074 nan 4.420 nan 0.000 0.216 44 P C -1.369 175.905 177.300 -0.043 0.000 1.153 44 P CA 1.942 65.029 63.100 -0.021 0.000 0.858 44 P CB -0.751 30.914 31.700 -0.058 0.000 0.789 45 P HA -0.068 nan 4.420 nan 0.000 0.220 45 P C 1.584 178.876 177.300 -0.014 0.000 1.152 45 P CA 0.623 63.673 63.100 -0.083 0.000 0.812 45 P CB -0.397 31.236 31.700 -0.113 0.000 0.792 46 L N 0.221 121.440 121.223 -0.008 0.000 2.056 46 L HA -0.041 4.299 4.340 -0.001 0.000 0.207 46 L C 2.251 179.181 176.870 0.101 0.000 1.078 46 L CA 1.978 56.841 54.840 0.038 0.000 0.749 46 L CB -1.609 40.463 42.059 0.023 0.000 0.901 46 L HN -0.108 nan 8.230 nan 0.000 0.433 47 A N -0.869 122.013 122.820 0.103 0.000 1.908 47 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 47 A C 2.356 180.121 177.584 0.302 0.000 1.181 47 A CA 2.725 54.921 52.037 0.265 0.000 0.627 47 A CB -1.465 17.627 19.000 0.154 0.000 0.818 47 A HN 0.648 nan 8.150 nan 0.000 0.445 48 T N -2.444 112.186 114.554 0.127 0.000 2.867 48 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 48 T C 1.962 176.804 174.700 0.238 0.000 1.057 48 T CA 1.182 63.277 62.100 -0.007 0.000 1.136 48 T CB -0.319 68.346 68.868 -0.339 0.000 0.874 48 T HN 0.506 nan 8.240 nan 0.000 0.466 49 R N 0.652 121.262 120.500 0.183 0.000 2.073 49 R HA 0.135 4.475 4.340 -0.001 0.000 0.234 49 R C 2.593 179.011 176.300 0.198 0.000 1.134 49 R CA 1.339 57.548 56.100 0.183 0.000 0.952 49 R CB -0.637 29.730 30.300 0.112 0.000 0.850 49 R HN 0.388 nan 8.270 nan 0.000 0.433 50 L N 0.517 121.857 121.223 0.195 0.000 2.046 50 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 50 L C 2.402 179.380 176.870 0.179 0.000 1.077 50 L CA 1.226 56.176 54.840 0.184 0.000 0.747 50 L CB -0.410 41.774 42.059 0.207 0.000 0.896 50 L HN 0.211 nan 8.230 nan 0.000 0.432 51 L N -0.518 120.830 121.223 0.208 0.000 2.056 51 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 51 L C 2.878 179.898 176.870 0.250 0.000 1.078 51 L CA 1.102 56.056 54.840 0.191 0.000 0.749 51 L CB -0.628 41.592 42.059 0.269 0.000 0.901 51 L HN 0.233 nan 8.230 nan 0.000 0.433 52 A N -1.008 122.027 122.820 0.358 0.000 1.908 52 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 52 A C 2.276 179.933 177.584 0.121 0.000 1.181 52 A CA 1.915 54.067 52.037 0.193 0.000 0.627 52 A CB -0.976 18.122 19.000 0.163 0.000 0.818 52 A HN 0.552 nan 8.150 nan 0.000 0.445 53 H N -0.343 118.764 119.070 0.061 0.000 2.326 53 H HA -0.082 4.473 4.556 -0.001 0.000 0.301 53 H C 1.633 176.966 175.328 0.008 0.000 1.081 53 H CA 1.669 57.734 56.048 0.028 0.000 1.334 53 H CB 0.043 29.824 29.762 0.031 0.000 1.385 53 H HN 0.258 nan 8.280 nan 0.000 0.504 54 K N 0.834 121.191 120.400 -0.072 0.000 2.097 54 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 54 K C 2.404 178.922 176.600 -0.137 0.000 1.049 54 K CA 0.767 56.959 56.287 -0.157 0.000 0.933 54 K CB -0.355 32.083 32.500 -0.102 0.000 0.717 54 K HN 0.438 nan 8.250 nan 0.000 0.442 55 I N 1.222 121.754 120.570 -0.063 0.000 2.454 55 I HA -0.241 3.929 4.170 -0.001 0.000 0.254 55 I C 1.686 177.764 176.117 -0.066 0.000 1.156 55 I CA 1.160 62.434 61.300 -0.043 0.000 1.433 55 I CB -0.158 37.849 38.000 0.012 0.000 1.082 55 I HN 0.182 nan 8.210 nan 0.000 0.432 56 Q N 0.070 119.814 119.800 -0.092 0.000 2.280 56 Q HA 0.099 4.438 4.340 -0.001 0.000 0.202 56 Q C 0.707 176.637 176.000 -0.118 0.000 0.903 56 Q CA -0.196 55.555 55.803 -0.086 0.000 0.948 56 Q CB 0.347 29.049 28.738 -0.059 0.000 1.058 56 Q HN 0.243 nan 8.270 nan 0.000 0.493 57 S N 1.397 117.003 115.700 -0.157 0.000 2.533 57 S HA 0.069 4.538 4.470 -0.001 0.000 0.282 57 S C -1.644 172.914 174.600 -0.070 0.000 1.304 57 S CA -1.315 56.795 58.200 -0.149 0.000 1.063 57 S CB 0.726 63.832 63.200 -0.155 0.000 0.881 57 S HN 0.045 nan 8.310 nan 0.000 0.493 58 P HA -0.053 nan 4.420 nan 0.000 0.222 58 P C -0.353 176.945 177.300 -0.004 0.000 1.147 58 P CA 0.952 64.042 63.100 -0.017 0.000 0.790 58 P CB 0.067 31.762 31.700 -0.009 0.000 0.780 59 Q N 0.127 119.923 119.800 -0.007 0.000 2.361 59 Q HA 0.060 4.399 4.340 -0.001 0.000 0.250 59 Q C 1.101 177.124 176.000 0.040 0.000 1.023 59 Q CA -0.106 55.710 55.803 0.022 0.000 0.915 59 Q CB 0.744 29.497 28.738 0.024 0.000 1.238 59 Q HN 0.278 nan 8.270 nan 0.000 0.451 60 E N 3.952 124.192 120.200 0.067 0.000 2.114 60 E HA -0.246 4.104 4.350 -0.001 0.000 0.199 60 E C 1.059 177.758 176.600 0.165 0.000 1.008 60 E CA 1.408 57.862 56.400 0.090 0.000 0.810 60 E CB 0.098 29.851 29.700 0.090 0.000 0.739 60 E HN 0.855 nan 8.360 nan 0.000 0.456 61 W N 1.343 122.623 121.300 -0.033 0.000 2.436 61 W HA -0.149 4.510 4.660 -0.001 0.000 0.284 61 W C 1.902 178.391 176.519 -0.051 0.000 1.225 61 W CA 1.110 58.432 57.345 -0.038 0.000 1.271 61 W CB 0.104 29.544 29.460 -0.034 0.000 1.114 61 W HN 0.175 nan 8.180 nan 0.000 0.559 62 E N 0.741 120.885 120.200 -0.092 0.000 2.072 62 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 62 E C 2.307 178.773 176.600 -0.223 0.000 0.985 62 E CA 1.536 57.792 56.400 -0.240 0.000 0.801 62 E CB -0.347 29.272 29.700 -0.135 0.000 0.750 62 E HN 0.165 nan 8.360 nan 0.000 0.452 63 A N 1.444 124.194 122.820 -0.117 0.000 1.877 63 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 63 A C 2.177 179.707 177.584 -0.091 0.000 1.186 63 A CA 1.314 53.298 52.037 -0.088 0.000 0.620 63 A CB -0.559 18.419 19.000 -0.037 0.000 0.822 63 A HN 0.343 nan 8.150 nan 0.000 0.443 64 I N 0.070 120.606 120.570 -0.056 0.000 2.226 64 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 64 I C 2.607 178.618 176.117 -0.177 0.000 1.100 64 I CA 1.673 62.957 61.300 -0.026 0.000 1.374 64 I CB -1.521 36.579 38.000 0.166 0.000 1.057 64 I HN 0.503 nan 8.210 nan 0.000 0.413 65 Q N 0.299 119.834 119.800 -0.442 0.000 2.119 65 Q HA -0.128 4.212 4.340 -0.001 0.000 0.201 65 Q C 2.415 178.206 176.000 -0.348 0.000 0.972 65 Q CA 1.711 57.181 55.803 -0.554 0.000 0.847 65 Q CB -0.205 28.022 28.738 -0.852 0.000 0.903 65 Q HN 0.538 nan 8.270 nan 0.000 0.433 66 A N 0.911 123.568 122.820 -0.271 0.000 1.902 66 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 66 A C 2.054 179.592 177.584 -0.076 0.000 1.181 66 A CA 1.106 53.033 52.037 -0.184 0.000 0.623 66 A CB -0.654 18.266 19.000 -0.134 0.000 0.818 66 A HN 0.292 nan 8.150 nan 0.000 0.443 67 L N -0.863 120.338 121.223 -0.038 0.000 2.131 67 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 67 L C 2.728 179.632 176.870 0.057 0.000 1.092 67 L CA 1.636 56.506 54.840 0.051 0.000 0.759 67 L CB -0.622 41.463 42.059 0.044 0.000 0.903 67 L HN 0.337 nan 8.230 nan 0.000 0.435 68 T N -0.864 113.674 114.554 -0.026 0.000 2.777 68 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 68 T C 2.000 176.690 174.700 -0.017 0.000 1.040 68 T CA 1.124 63.213 62.100 -0.020 0.000 1.141 68 T CB -0.051 68.730 68.868 -0.144 0.000 0.868 68 T HN 0.043 nan 8.240 nan 0.000 0.444 69 V N 1.844 121.698 119.914 -0.101 0.000 2.295 69 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 69 V C 2.418 178.549 176.094 0.061 0.000 1.049 69 V CA 1.439 63.687 62.300 -0.086 0.000 1.024 69 V CB -0.719 30.948 31.823 -0.260 0.000 0.648 69 V HN 0.352 nan 8.190 nan 0.000 0.447 70 L N 0.687 121.986 121.223 0.127 0.000 2.013 70 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 70 L C 2.465 179.553 176.870 0.362 0.000 1.073 70 L CA 2.650 57.668 54.840 0.297 0.000 0.753 70 L CB -0.940 41.349 42.059 0.384 0.000 0.890 70 L HN 0.557 nan 8.230 nan 0.000 0.432 71 E N -1.362 119.035 120.200 0.328 0.000 2.051 71 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 71 E C 1.863 178.640 176.600 0.294 0.000 0.991 71 E CA 1.928 58.545 56.400 0.362 0.000 0.799 71 E CB -0.183 29.673 29.700 0.259 0.000 0.748 71 E HN 0.604 nan 8.360 nan 0.000 0.449 72 T N 0.137 114.832 114.554 0.235 0.000 2.708 72 T HA -0.182 4.167 4.350 -0.001 0.000 0.266 72 T C 2.015 176.795 174.700 0.132 0.000 1.037 72 T CA 1.380 63.608 62.100 0.212 0.000 1.146 72 T CB -0.510 68.513 68.868 0.259 0.000 0.865 72 T HN 0.348 nan 8.240 nan 0.000 0.435 73 c N 1.230 119.870 118.600 0.067 0.000 2.432 73 c HA 0.092 4.661 4.570 -0.001 0.000 0.280 73 c C 2.796 176.853 174.090 -0.055 0.000 1.353 73 c CA 0.283 56.515 56.329 -0.162 0.000 1.766 73 c CB -1.053 41.143 42.510 -0.524 0.000 1.924 73 c HN 0.490 nan 8.230 nan 0.000 0.509 74 M N 0.596 120.335 119.600 0.233 0.000 2.254 74 M HA -0.073 4.407 4.480 -0.001 0.000 0.265 74 M C 2.033 178.509 176.300 0.295 0.000 1.066 74 M CA 1.553 57.052 55.300 0.332 0.000 1.123 74 M CB -0.899 31.768 32.600 0.112 0.000 1.388 74 M HN 0.389 nan 8.290 nan 0.000 0.425 75 K N -0.570 119.952 120.400 0.204 0.000 2.228 75 K HA 0.020 4.340 4.320 -0.001 0.000 0.202 75 K C 1.960 178.623 176.600 0.105 0.000 1.051 75 K CA 1.097 57.476 56.287 0.154 0.000 0.960 75 K CB 0.190 32.771 32.500 0.135 0.000 0.743 75 K HN 0.176 nan 8.250 nan 0.000 0.458 76 S N -0.209 115.528 115.700 0.061 0.000 2.470 76 S HA 0.056 4.526 4.470 -0.001 0.000 0.222 76 S C 0.835 175.403 174.600 -0.052 0.000 1.024 76 S CA -0.104 58.096 58.200 0.001 0.000 0.931 76 S CB 0.162 63.350 63.200 -0.020 0.000 0.791 76 S HN 0.207 nan 8.310 nan 0.000 0.513 77 C N 1.490 120.734 119.300 -0.093 0.000 2.325 77 C HA 0.801 5.261 4.460 -0.001 0.000 0.370 77 C C 1.543 176.349 174.990 -0.307 0.000 1.217 77 C CA -0.949 57.949 59.018 -0.200 0.000 2.254 77 C CB 0.538 28.083 27.740 -0.326 0.000 2.282 77 C HN 0.525 nan 8.230 nan 0.000 0.564 78 G N 0.009 108.608 108.800 -0.334 0.000 2.736 78 G HA2 0.293 4.252 3.960 -0.001 0.000 0.229 78 G HA3 0.293 4.252 3.960 -0.001 0.000 0.229 78 G C 0.743 175.327 174.900 -0.528 0.000 1.380 78 G CA -0.260 44.618 45.100 -0.370 0.000 1.040 78 G HN 0.777 nan 8.290 nan 0.000 0.568 79 K N -0.610 119.637 120.400 -0.254 0.000 2.063 79 K HA -0.070 4.249 4.320 -0.001 0.000 0.208 79 K C 2.637 179.148 176.600 -0.149 0.000 1.048 79 K CA 0.857 57.052 56.287 -0.154 0.000 0.928 79 K CB -0.112 32.347 32.500 -0.068 0.000 0.713 79 K HN 0.246 nan 8.250 nan 0.000 0.442 80 R N -0.261 120.156 120.500 -0.137 0.000 2.096 80 R HA -0.181 4.159 4.340 -0.001 0.000 0.240 80 R C 2.232 178.459 176.300 -0.121 0.000 1.139 80 R CA 1.777 57.805 56.100 -0.120 0.000 0.952 80 R CB -0.580 29.655 30.300 -0.108 0.000 0.854 80 R HN 0.304 nan 8.270 nan 0.000 0.436 81 F N 0.622 120.407 119.950 -0.276 0.000 2.206 81 F HA -0.147 4.380 4.527 -0.001 0.000 0.298 81 F C 2.358 178.025 175.800 -0.221 0.000 1.090 81 F CA 1.286 59.124 58.000 -0.269 0.000 1.323 81 F CB -0.053 38.780 39.000 -0.279 0.000 1.028 81 F HN 0.082 nan 8.300 nan 0.000 0.492 82 H N 0.093 119.034 119.070 -0.215 0.000 2.353 82 H HA -0.133 4.423 4.556 -0.001 0.000 0.300 82 H C 1.819 176.924 175.328 -0.371 0.000 1.090 82 H CA 1.627 57.468 56.048 -0.344 0.000 1.327 82 H CB -0.824 28.814 29.762 -0.207 0.000 1.383 82 H HN 0.265 nan 8.280 nan 0.000 0.508 83 D N 0.568 120.877 120.400 -0.152 0.000 2.144 83 D HA -0.108 4.532 4.640 -0.001 0.000 0.199 83 D C 2.087 178.246 176.300 -0.236 0.000 0.984 83 D CA 0.814 54.711 54.000 -0.171 0.000 0.834 83 D CB 0.089 40.809 40.800 -0.134 0.000 0.955 83 D HN 0.341 nan 8.370 nan 0.000 0.465 84 E N 0.081 120.087 120.200 -0.324 0.000 2.072 84 E HA -0.037 4.313 4.350 -0.001 0.000 0.190 84 E C 2.324 178.666 176.600 -0.429 0.000 0.982 84 E CA 0.209 56.403 56.400 -0.344 0.000 0.803 84 E CB -0.212 29.263 29.700 -0.374 0.000 0.755 84 E HN 0.146 nan 8.360 nan 0.000 0.453 85 V N 0.528 120.033 119.914 -0.682 0.000 2.809 85 V HA -0.077 4.042 4.120 -0.001 0.000 0.256 85 V C 2.039 177.984 176.094 -0.249 0.000 1.080 85 V CA 1.657 63.546 62.300 -0.684 0.000 1.102 85 V CB -0.430 30.779 31.823 -1.024 0.000 0.705 85 V HN 0.272 nan 8.190 nan 0.000 0.475 86 G N -0.575 108.063 108.800 -0.271 0.000 2.985 86 G HA2 0.012 3.971 3.960 -0.001 0.000 0.209 86 G HA3 0.012 3.971 3.960 -0.001 0.000 0.209 86 G C 0.671 175.447 174.900 -0.207 0.000 1.165 86 G CA -0.176 44.808 45.100 -0.192 0.000 0.776 86 G HN 0.361 nan 8.290 nan 0.000 0.541 87 K N -0.070 120.233 120.400 -0.161 0.000 2.118 87 K HA 0.306 4.625 4.320 -0.001 0.000 0.267 87 K C 0.342 176.909 176.600 -0.054 0.000 0.991 87 K CA -0.888 55.296 56.287 -0.171 0.000 0.916 87 K CB 1.145 33.594 32.500 -0.084 0.000 1.041 87 K HN -0.044 nan 8.250 nan 0.000 0.455 88 F N 1.308 121.283 119.950 0.041 0.000 2.202 88 F HA -0.130 4.397 4.527 -0.001 0.000 0.301 88 F C 2.418 178.236 175.800 0.029 0.000 1.082 88 F CA 1.113 59.133 58.000 0.033 0.000 1.313 88 F CB -0.476 38.534 39.000 0.017 0.000 1.024 88 F HN 0.616 nan 8.300 nan 0.000 0.495 89 R N -0.810 119.808 120.500 0.196 0.000 2.139 89 R HA -0.243 4.097 4.340 -0.001 0.000 0.243 89 R C 2.105 178.496 176.300 0.153 0.000 1.145 89 R CA 1.767 57.949 56.100 0.137 0.000 0.976 89 R CB -0.464 29.897 30.300 0.101 0.000 0.866 89 R HN 0.330 nan 8.270 nan 0.000 0.449 90 F N -0.317 119.647 119.950 0.024 0.000 2.343 90 F HA 0.154 4.681 4.527 -0.001 0.000 0.286 90 F C 1.605 177.440 175.800 0.057 0.000 1.057 90 F CA 0.386 58.395 58.000 0.016 0.000 1.365 90 F CB -0.124 38.850 39.000 -0.044 0.000 1.114 90 F HN -0.110 nan 8.300 nan 0.000 0.545 91 L N 0.681 121.978 121.223 0.122 0.000 2.043 91 L HA -0.313 4.026 4.340 -0.001 0.000 0.212 91 L C 2.002 178.859 176.870 -0.021 0.000 1.075 91 L CA 2.121 57.017 54.840 0.093 0.000 0.752 91 L CB -1.048 41.178 42.059 0.278 0.000 0.891 91 L HN 0.278 nan 8.230 nan 0.000 0.432 92 N N -0.631 118.071 118.700 0.004 0.000 2.094 92 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 92 N C 1.649 177.049 175.510 -0.183 0.000 1.023 92 N CA 1.063 54.059 53.050 -0.090 0.000 0.857 92 N CB -0.009 38.434 38.487 -0.073 0.000 1.013 92 N HN 0.311 nan 8.380 nan 0.000 0.426 93 E N 0.937 121.005 120.200 -0.220 0.000 2.204 93 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 93 E C 2.042 178.481 176.600 -0.268 0.000 0.990 93 E CA 0.639 56.888 56.400 -0.251 0.000 0.821 93 E CB -0.185 29.347 29.700 -0.281 0.000 0.750 93 E HN 0.495 nan 8.360 nan 0.000 0.477 94 L N -0.013 121.025 121.223 -0.308 0.000 2.095 94 L HA -0.019 4.320 4.340 -0.001 0.000 0.204 94 L C 2.477 179.280 176.870 -0.112 0.000 1.080 94 L CA 0.508 55.232 54.840 -0.193 0.000 0.759 94 L CB -0.327 41.653 42.059 -0.131 0.000 0.914 94 L HN 0.057 nan 8.230 nan 0.000 0.439 95 I N 0.197 120.699 120.570 -0.112 0.000 2.264 95 I HA -0.333 3.836 4.170 -0.001 0.000 0.248 95 I C 2.473 178.503 176.117 -0.145 0.000 1.111 95 I CA 1.476 62.713 61.300 -0.104 0.000 1.382 95 I CB -0.304 37.626 38.000 -0.117 0.000 1.060 95 I HN 0.235 nan 8.210 nan 0.000 0.418 96 K N 0.259 120.526 120.400 -0.221 0.000 2.103 96 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 96 K C 2.015 178.588 176.600 -0.046 0.000 1.048 96 K CA 1.261 57.417 56.287 -0.218 0.000 0.930 96 K CB -0.184 32.178 32.500 -0.231 0.000 0.716 96 K HN 0.197 nan 8.250 nan 0.000 0.444 97 V N 1.123 121.005 119.914 -0.054 0.000 2.427 97 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 97 V C 2.204 178.298 176.094 -0.001 0.000 1.051 97 V CA 1.701 63.989 62.300 -0.020 0.000 1.048 97 V CB -0.265 31.538 31.823 -0.033 0.000 0.666 97 V HN 0.243 nan 8.190 nan 0.000 0.456 98 V N -2.754 117.155 119.914 -0.009 0.000 3.235 98 V HA 0.170 4.289 4.120 -0.001 0.000 0.259 98 V C 1.196 177.302 176.094 0.020 0.000 1.133 98 V CA 0.730 63.031 62.300 0.003 0.000 1.128 98 V CB 0.067 31.887 31.823 -0.005 0.000 0.757 98 V HN 0.355 nan 8.190 nan 0.000 0.469 99 S N 1.387 117.115 115.700 0.045 0.000 2.489 99 S HA 0.410 4.880 4.470 -0.001 0.000 0.277 99 S C -1.229 173.438 174.600 0.111 0.000 1.230 99 S CA -0.984 57.273 58.200 0.096 0.000 1.053 99 S CB 1.302 64.612 63.200 0.183 0.000 0.955 99 S HN 0.243 nan 8.310 nan 0.000 0.488 100 P HA -0.062 nan 4.420 nan 0.000 0.218 100 P C 1.033 178.340 177.300 0.011 0.000 1.148 100 P CA 0.888 64.006 63.100 0.030 0.000 0.822 100 P CB 0.160 31.865 31.700 0.008 0.000 0.784 101 K N -2.327 118.078 120.400 0.010 0.000 2.362 101 K HA -0.096 4.224 4.320 -0.001 0.000 0.200 101 K C 0.978 177.384 176.600 -0.323 0.000 1.046 101 K CA 1.289 57.483 56.287 -0.156 0.000 0.952 101 K CB -0.220 32.159 32.500 -0.202 0.000 0.753 101 K HN 0.165 nan 8.250 nan 0.000 0.466 102 Y N -1.763 118.527 120.300 -0.017 0.000 2.954 102 Y HA 0.230 4.780 4.550 -0.001 0.000 0.144 102 Y C 1.218 177.110 175.900 -0.014 0.000 0.882 102 Y CA -0.330 57.761 58.100 -0.015 0.000 1.796 102 Y CB 0.201 38.650 38.460 -0.018 0.000 1.228 102 Y HN -0.282 nan 8.280 nan 0.000 0.369 103 L N -0.122 121.207 121.223 0.178 0.000 2.616 103 L HA 0.271 4.610 4.340 -0.001 0.000 0.229 103 L C 2.207 179.108 176.870 0.052 0.000 1.110 103 L CA 0.556 55.445 54.840 0.082 0.000 0.884 103 L CB -0.413 41.679 42.059 0.057 0.000 1.115 103 L HN 0.540 nan 8.230 nan 0.000 0.481 104 G N 0.413 109.249 108.800 0.060 0.000 2.505 104 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.220 104 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.220 104 G C 1.734 176.647 174.900 0.021 0.000 1.145 104 G CA 1.315 46.436 45.100 0.035 0.000 0.761 104 G HN 0.442 nan 8.290 nan 0.000 0.571 105 S N -0.735 114.976 115.700 0.019 0.000 2.603 105 S HA 0.134 4.603 4.470 -0.001 0.000 0.229 105 S C 1.950 176.554 174.600 0.007 0.000 0.972 105 S CA 0.686 58.891 58.200 0.008 0.000 0.935 105 S CB -0.034 63.166 63.200 0.001 0.000 0.769 105 S HN 0.400 nan 8.310 nan 0.000 0.536 106 R N -0.250 120.257 120.500 0.011 0.000 2.531 106 R HA 0.260 4.600 4.340 -0.001 0.000 0.316 106 R C -0.527 175.779 176.300 0.010 0.000 0.955 106 R CA 0.100 56.206 56.100 0.010 0.000 1.120 106 R CB 1.137 31.443 30.300 0.011 0.000 1.361 106 R HN 0.252 nan 8.270 nan 0.000 0.534 107 T N 0.568 115.128 114.554 0.011 0.000 2.829 107 T HA 0.211 4.560 4.350 -0.001 0.000 0.282 107 T C 0.093 174.799 174.700 0.010 0.000 0.990 107 T CA -0.559 61.547 62.100 0.010 0.000 1.028 107 T CB 1.753 70.626 68.868 0.009 0.000 0.951 107 T HN 0.172 nan 8.240 nan 0.000 0.460 108 S N 1.686 117.394 115.700 0.013 0.000 2.576 108 S HA 0.065 4.535 4.470 -0.001 0.000 0.272 108 S C 1.303 175.911 174.600 0.013 0.000 1.352 108 S CA -0.331 57.877 58.200 0.014 0.000 1.021 108 S CB 0.749 63.960 63.200 0.020 0.000 0.887 108 S HN 0.756 nan 8.310 nan 0.000 0.542 109 E N 1.454 121.661 120.200 0.011 0.000 2.072 109 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 109 E C 1.937 178.545 176.600 0.013 0.000 0.985 109 E CA 1.721 58.127 56.400 0.009 0.000 0.801 109 E CB -0.285 29.419 29.700 0.006 0.000 0.750 109 E HN 0.784 nan 8.360 nan 0.000 0.452 110 K N -0.308 120.103 120.400 0.019 0.000 2.020 110 K HA -0.170 4.150 4.320 -0.001 0.000 0.212 110 K C 2.012 178.629 176.600 0.029 0.000 1.050 110 K CA 1.829 58.133 56.287 0.027 0.000 0.929 110 K CB -0.279 32.243 32.500 0.036 0.000 0.714 110 K HN 0.082 nan 8.250 nan 0.000 0.443 111 V N 1.554 121.486 119.914 0.029 0.000 2.343 111 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 111 V C 2.170 178.273 176.094 0.014 0.000 1.051 111 V CA 1.860 64.175 62.300 0.025 0.000 1.036 111 V CB -0.370 31.465 31.823 0.021 0.000 0.654 111 V HN 0.365 nan 8.190 nan 0.000 0.451 112 K N 0.070 120.476 120.400 0.011 0.000 2.097 112 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 112 K C 1.981 178.585 176.600 0.005 0.000 1.050 112 K CA 1.479 57.769 56.287 0.006 0.000 0.938 112 K CB -0.280 32.223 32.500 0.004 0.000 0.718 112 K HN 0.434 nan 8.250 nan 0.000 0.442 113 N N 0.978 119.682 118.700 0.008 0.000 2.270 113 N HA -0.117 4.622 4.740 -0.001 0.000 0.181 113 N C 1.581 177.094 175.510 0.005 0.000 1.016 113 N CA 0.777 53.831 53.050 0.007 0.000 0.870 113 N CB -0.016 38.477 38.487 0.009 0.000 0.979 113 N HN 0.036 nan 8.380 nan 0.000 0.431 114 K N 1.548 121.952 120.400 0.007 0.000 2.009 114 K HA -0.001 4.319 4.320 -0.001 0.000 0.210 114 K C 2.092 178.674 176.600 -0.030 0.000 1.049 114 K CA 0.750 57.037 56.287 0.001 0.000 0.929 114 K CB -0.614 31.898 32.500 0.019 0.000 0.714 114 K HN 0.180 nan 8.250 nan 0.000 0.440 115 I N 1.106 121.663 120.570 -0.021 0.000 2.208 115 I HA -0.329 3.841 4.170 -0.001 0.000 0.245 115 I C 2.295 178.376 176.117 -0.061 0.000 1.097 115 I CA 1.061 62.336 61.300 -0.041 0.000 1.363 115 I CB -0.210 37.784 38.000 -0.009 0.000 1.051 115 I HN 0.097 nan 8.210 nan 0.000 0.413 116 L N 0.044 121.265 121.223 -0.004 0.000 2.046 116 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 116 L C 2.510 179.408 176.870 0.047 0.000 1.077 116 L CA 1.522 56.400 54.840 0.063 0.000 0.747 116 L CB -0.703 41.394 42.059 0.064 0.000 0.896 116 L HN 0.267 nan 8.230 nan 0.000 0.432 117 E N 0.256 120.450 120.200 -0.010 0.000 2.038 117 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 117 E C 2.366 178.857 176.600 -0.182 0.000 1.000 117 E CA 1.213 57.597 56.400 -0.027 0.000 0.803 117 E CB -0.188 29.499 29.700 -0.022 0.000 0.750 117 E HN 0.421 nan 8.360 nan 0.000 0.448 118 L N 0.683 121.706 121.223 -0.333 0.000 2.012 118 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 118 L C 2.553 178.677 176.870 -1.244 0.000 1.073 118 L CA 1.013 55.377 54.840 -0.794 0.000 0.748 118 L CB -0.460 41.124 42.059 -0.792 0.000 0.891 118 L HN 0.216 nan 8.230 nan 0.000 0.431 119 L N -1.505 119.289 121.223 -0.715 0.000 2.012 119 L HA -0.293 4.047 4.340 -0.001 0.000 0.210 119 L C 2.667 179.278 176.870 -0.431 0.000 1.073 119 L CA 1.495 56.086 54.840 -0.415 0.000 0.748 119 L CB -0.742 41.341 42.059 0.039 0.000 0.891 119 L HN 0.230 nan 8.230 nan 0.000 0.431 120 Y N 1.093 121.035 120.300 -0.596 0.000 2.145 120 Y HA -0.315 4.235 4.550 -0.001 0.000 0.286 120 Y C 2.966 178.617 175.900 -0.415 0.000 1.145 120 Y CA 1.464 59.111 58.100 -0.754 0.000 1.148 120 Y CB -0.632 37.548 38.460 -0.466 0.000 0.981 120 Y HN 0.291 nan 8.280 nan 0.000 0.507 121 S N -0.400 114.988 115.700 -0.521 0.000 2.387 121 S HA -0.243 4.227 4.470 -0.001 0.000 0.230 121 S C 1.832 176.275 174.600 -0.262 0.000 1.035 121 S CA 1.484 59.411 58.200 -0.456 0.000 1.014 121 S CB -1.189 61.838 63.200 -0.288 0.000 0.836 121 S HN 0.621 nan 8.310 nan 0.000 0.466 122 W N 2.712 123.864 121.300 -0.247 0.000 2.467 122 W HA 0.101 4.760 4.660 -0.001 0.000 0.275 122 W C 2.956 179.331 176.519 -0.241 0.000 1.239 122 W CA 1.133 58.351 57.345 -0.211 0.000 1.266 122 W CB -1.786 27.589 29.460 -0.142 0.000 1.112 122 W HN 0.657 nan 8.180 nan 0.000 0.576 123 T N -1.430 113.051 114.554 -0.122 0.000 2.821 123 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 123 T C 1.895 176.480 174.700 -0.192 0.000 1.046 123 T CA 1.905 63.910 62.100 -0.157 0.000 1.139 123 T CB -0.989 67.736 68.868 -0.238 0.000 0.871 123 T HN 0.017 nan 8.240 nan 0.000 0.454 124 V N -0.124 119.581 119.914 -0.347 0.000 2.649 124 V HA 0.402 4.522 4.120 -0.001 0.000 0.248 124 V C 2.588 178.591 176.094 -0.153 0.000 1.054 124 V CA 1.370 63.505 62.300 -0.275 0.000 1.073 124 V CB -1.258 30.313 31.823 -0.419 0.000 0.699 124 V HN 0.509 nan 8.190 nan 0.000 0.463 125 G N 0.102 108.827 108.800 -0.125 0.000 2.539 125 G HA2 0.221 4.180 3.960 -0.001 0.000 0.215 125 G HA3 0.221 4.180 3.960 -0.001 0.000 0.215 125 G C 0.922 175.781 174.900 -0.069 0.000 1.141 125 G CA 0.347 45.408 45.100 -0.065 0.000 0.806 125 G HN 0.528 nan 8.290 nan 0.000 0.533 126 L N 1.310 122.489 121.223 -0.074 0.000 2.913 126 L HA 0.271 4.611 4.340 -0.001 0.000 0.283 126 L C -1.549 175.279 176.870 -0.069 0.000 1.336 126 L CA -1.155 53.623 54.840 -0.104 0.000 0.815 126 L CB 1.950 43.882 42.059 -0.212 0.000 1.188 126 L HN -0.078 nan 8.230 nan 0.000 0.551 127 P HA -0.192 nan 4.420 nan 0.000 0.223 127 P C 0.778 178.061 177.300 -0.028 0.000 1.140 127 P CA 1.165 64.246 63.100 -0.031 0.000 0.783 127 P CB 0.440 32.125 31.700 -0.025 0.000 0.759 128 E N 0.325 120.502 120.200 -0.039 0.000 2.058 128 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 128 E C 0.772 177.346 176.600 -0.044 0.000 0.997 128 E CA 0.966 57.345 56.400 -0.036 0.000 0.801 128 E CB -0.671 29.008 29.700 -0.035 0.000 0.746 128 E HN 0.361 nan 8.360 nan 0.000 0.450 129 E N 1.198 121.361 120.200 -0.062 0.000 2.029 129 E HA -0.009 4.340 4.350 -0.001 0.000 0.276 129 E C 0.915 177.488 176.600 -0.046 0.000 1.163 129 E CA -0.024 56.331 56.400 -0.074 0.000 0.909 129 E CB 1.351 30.988 29.700 -0.106 0.000 1.046 129 E HN 0.036 nan 8.360 nan 0.000 0.406 130 V N 4.717 124.604 119.914 -0.045 0.000 2.307 130 V HA -0.301 3.818 4.120 -0.001 0.000 0.245 130 V C 1.785 177.881 176.094 0.003 0.000 1.045 130 V CA 1.793 64.087 62.300 -0.011 0.000 1.024 130 V CB -0.052 31.768 31.823 -0.005 0.000 0.651 130 V HN 0.569 nan 8.190 nan 0.000 0.449 131 K N 0.014 120.360 120.400 -0.090 0.000 2.103 131 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 131 K C 2.047 178.688 176.600 0.069 0.000 1.048 131 K CA 2.075 58.281 56.287 -0.134 0.000 0.930 131 K CB -0.428 31.620 32.500 -0.753 0.000 0.716 131 K HN 0.514 nan 8.250 nan 0.000 0.444 132 I N 1.189 121.790 120.570 0.051 0.000 2.208 132 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 132 I C 2.582 178.823 176.117 0.207 0.000 1.097 132 I CA 1.345 62.743 61.300 0.164 0.000 1.363 132 I CB -0.586 37.509 38.000 0.159 0.000 1.051 132 I HN 0.184 nan 8.210 nan 0.000 0.413 133 A N 0.134 123.046 122.820 0.154 0.000 1.897 133 A HA -0.212 4.107 4.320 -0.001 0.000 0.215 133 A C 2.306 180.027 177.584 0.230 0.000 1.181 133 A CA 1.464 53.613 52.037 0.188 0.000 0.620 133 A CB -0.549 18.525 19.000 0.123 0.000 0.821 133 A HN 0.431 nan 8.150 nan 0.000 0.443 134 E N -0.141 120.187 120.200 0.213 0.000 2.023 134 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 134 E C 2.277 179.029 176.600 0.254 0.000 1.003 134 E CA 1.207 57.752 56.400 0.242 0.000 0.809 134 E CB -0.265 29.638 29.700 0.338 0.000 0.755 134 E HN 0.530 nan 8.360 nan 0.000 0.449 135 A N 0.193 123.222 122.820 0.348 0.000 1.908 135 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 135 A C 2.061 179.774 177.584 0.215 0.000 1.181 135 A CA 1.703 53.904 52.037 0.273 0.000 0.627 135 A CB -0.951 18.260 19.000 0.351 0.000 0.818 135 A HN 0.560 nan 8.150 nan 0.000 0.445 136 Y N 0.114 120.491 120.300 0.129 0.000 2.242 136 Y HA -0.203 4.347 4.550 -0.001 0.000 0.291 136 Y C 2.571 178.516 175.900 0.075 0.000 1.137 136 Y CA 2.089 60.248 58.100 0.098 0.000 1.181 136 Y CB -0.393 38.139 38.460 0.121 0.000 0.989 136 Y HN 0.519 nan 8.280 nan 0.000 0.527 137 Q N 0.009 119.905 119.800 0.160 0.000 1.975 137 Q HA -0.317 4.023 4.340 -0.001 0.000 0.205 137 Q C 2.530 178.519 176.000 -0.017 0.000 0.990 137 Q CA 2.471 58.314 55.803 0.067 0.000 0.845 137 Q CB -0.386 28.417 28.738 0.107 0.000 0.913 137 Q HN 0.632 nan 8.270 nan 0.000 0.420 138 M N 0.091 119.696 119.600 0.007 0.000 2.144 138 M HA -0.222 4.257 4.480 -0.001 0.000 0.260 138 M C 1.753 178.016 176.300 -0.061 0.000 1.067 138 M CA 1.461 56.747 55.300 -0.023 0.000 1.095 138 M CB -0.027 32.560 32.600 -0.022 0.000 1.365 138 M HN 0.337 nan 8.290 nan 0.000 0.406 139 L N -0.059 121.106 121.223 -0.097 0.000 2.141 139 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 139 L C 2.604 179.361 176.870 -0.188 0.000 1.094 139 L CA 1.330 56.084 54.840 -0.144 0.000 0.763 139 L CB -0.606 41.338 42.059 -0.192 0.000 0.908 139 L HN 0.379 nan 8.230 nan 0.000 0.437 140 K N 0.502 120.758 120.400 -0.240 0.000 2.057 140 K HA -0.225 4.094 4.320 -0.001 0.000 0.206 140 K C 2.234 178.769 176.600 -0.109 0.000 1.050 140 K CA 1.341 57.505 56.287 -0.205 0.000 0.935 140 K CB 0.078 32.457 32.500 -0.202 0.000 0.715 140 K HN 0.089 nan 8.250 nan 0.000 0.439 141 K N 0.592 120.946 120.400 -0.078 0.000 2.025 141 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 141 K C 2.178 178.751 176.600 -0.044 0.000 1.049 141 K CA 1.726 57.984 56.287 -0.047 0.000 0.933 141 K CB -0.030 32.451 32.500 -0.031 0.000 0.714 141 K HN 0.019 nan 8.250 nan 0.000 0.438 142 Q N -0.223 119.549 119.800 -0.048 0.000 2.437 142 Q HA -0.055 4.285 4.340 -0.001 0.000 0.210 142 Q C 0.696 176.672 176.000 -0.040 0.000 0.972 142 Q CA 1.518 57.299 55.803 -0.037 0.000 0.903 142 Q CB 0.060 28.780 28.738 -0.030 0.000 0.967 142 Q HN 0.573 nan 8.270 nan 0.000 0.486 143 G N -0.850 107.917 108.800 -0.056 0.000 2.141 143 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.231 143 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.231 143 G C 0.573 175.438 174.900 -0.059 0.000 0.984 143 G CA 0.344 45.411 45.100 -0.055 0.000 0.660 143 G HN 0.388 nan 8.290 nan 0.000 0.525 144 I N -0.272 120.256 120.570 -0.071 0.000 2.400 144 I HA -0.014 4.156 4.170 -0.001 0.000 0.248 144 I C 2.641 178.708 176.117 -0.084 0.000 1.109 144 I CA 0.954 62.216 61.300 -0.064 0.000 1.425 144 I CB -0.160 37.808 38.000 -0.053 0.000 1.094 144 I HN 0.158 nan 8.210 nan 0.000 0.425 145 V N 0.129 119.960 119.914 -0.139 0.000 2.307 145 V HA -0.167 3.952 4.120 -0.001 0.000 0.245 145 V C 0.972 176.998 176.094 -0.113 0.000 1.045 145 V CA 1.069 63.270 62.300 -0.166 0.000 1.024 145 V CB -0.606 31.003 31.823 -0.358 0.000 0.651 145 V HN 0.447 nan 8.190 nan 0.000 0.449 146 K N 0.000 120.337 120.400 -0.105 0.000 2.780 146 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 146 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 146 K CB 0.000 32.467 32.500 -0.054 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543