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 3n7t_1_A DATA FIRST_RESID 3 DATA SEQUENCE PLPRKALLAI TSAHPPFWPD GKRTGLFFSE ALHPFNELTA AGFEVDVASE DATA SEQUENCE TGTFGWDEHS LTQEYLSKED EKVLHSEHNH FMEKMNKQVF KAGDLAPHDY DATA SEQUENCE GLMFVCGGHG ALYDFPHAKH LQNIAQDIYK RGGVIGAVCH GPAMLPGIHD DATA SEQUENCE ENGDSVIKDK TVTGFTTKGE IMIKVIDKMR EDHLHTIADM AQTANAEYVP DATA SEQUENCE PEDPWDDFCK VDGRIVTGAN PQSATNTARD TIKVYEGIVN E 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.309 177.300 0.015 0.000 1.155 3 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 3 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 4 L N 3.675 124.907 121.223 0.015 0.000 2.418 4 L HA 0.316 4.657 4.340 0.001 0.000 0.274 4 L C -1.834 175.144 176.870 0.179 0.000 1.135 4 L CA -1.422 53.481 54.840 0.104 0.000 0.870 4 L CB 0.135 42.264 42.059 0.117 0.000 1.154 4 L HN 0.206 nan 8.230 nan 0.000 0.462 5 P HA 0.016 nan 4.420 nan 0.000 0.268 5 P C -0.443 176.949 177.300 0.153 0.000 1.205 5 P CA -0.301 62.861 63.100 0.105 0.000 0.771 5 P CB 0.411 32.127 31.700 0.028 0.000 0.858 6 R N 2.795 123.293 120.500 -0.004 0.000 4.556 6 R HA 0.154 4.495 4.340 0.001 0.000 0.197 6 R C -0.210 175.986 176.300 -0.172 0.000 1.791 6 R CA 0.024 55.915 56.100 -0.348 0.000 1.526 6 R CB -0.578 29.407 30.300 -0.525 0.000 1.410 6 R HN 0.323 nan 8.270 nan 0.000 0.826 7 K N 0.833 121.329 120.400 0.161 0.000 2.535 7 K HA 0.486 4.807 4.320 0.001 0.000 0.251 7 K C -1.866 174.985 176.600 0.418 0.000 0.942 7 K CA -0.623 55.820 56.287 0.259 0.000 0.798 7 K CB 1.945 34.482 32.500 0.061 0.000 1.267 7 K HN 0.278 nan 8.250 nan 0.000 0.434 8 A N 3.809 126.859 122.820 0.384 0.000 2.355 8 A HA 0.580 4.901 4.320 0.001 0.000 0.324 8 A C -1.539 176.142 177.584 0.162 0.000 1.117 8 A CA -0.843 51.322 52.037 0.213 0.000 0.785 8 A CB 1.262 20.230 19.000 -0.053 0.000 1.254 8 A HN 0.600 nan 8.150 nan 0.000 0.453 9 L N 3.093 124.263 121.223 -0.088 0.000 2.265 9 L HA 0.475 4.816 4.340 0.001 0.000 0.289 9 L C -1.282 175.535 176.870 -0.087 0.000 1.033 9 L CA -0.597 54.049 54.840 -0.323 0.000 0.814 9 L CB 0.804 42.415 42.059 -0.747 0.000 1.203 9 L HN 0.712 nan 8.230 nan 0.000 0.423 10 L N 5.692 126.921 121.223 0.010 0.000 2.268 10 L HA 0.493 4.834 4.340 0.001 0.000 0.289 10 L C 0.220 177.124 176.870 0.056 0.000 1.064 10 L CA -0.008 54.893 54.840 0.103 0.000 0.824 10 L CB 0.977 43.134 42.059 0.163 0.000 1.202 10 L HN 0.738 nan 8.230 nan 0.000 0.433 11 A N 7.067 129.915 122.820 0.048 0.000 2.301 11 A HA 0.682 5.003 4.320 0.001 0.000 0.298 11 A C -0.321 177.375 177.584 0.186 0.000 1.185 11 A CA -0.497 51.557 52.037 0.029 0.000 0.830 11 A CB 0.080 19.001 19.000 -0.133 0.000 1.112 11 A HN 0.789 nan 8.150 nan 0.000 0.508 12 I N -0.357 120.344 120.570 0.218 0.000 2.689 12 I HA 0.634 4.805 4.170 0.001 0.000 0.299 12 I C 0.057 176.331 176.117 0.262 0.000 1.059 12 I CA -0.629 60.798 61.300 0.213 0.000 1.055 12 I CB 2.087 40.031 38.000 -0.094 0.000 1.243 12 I HN 0.465 nan 8.210 nan 0.000 0.425 13 T N 1.857 116.401 114.554 -0.017 0.000 2.926 13 T HA 0.121 4.471 4.350 0.001 0.000 0.307 13 T C 1.125 175.823 174.700 -0.003 0.000 1.059 13 T CA 0.409 62.350 62.100 -0.264 0.000 1.122 13 T CB 0.630 69.200 68.868 -0.497 0.000 0.972 13 T HN 0.894 nan 8.240 nan 0.000 0.545 14 S N 2.549 118.270 115.700 0.034 0.000 2.540 14 S HA 0.462 4.933 4.470 0.001 0.000 0.218 14 S C 0.692 175.361 174.600 0.115 0.000 0.977 14 S CA -0.194 58.072 58.200 0.111 0.000 0.918 14 S CB 0.221 63.489 63.200 0.112 0.000 0.806 14 S HN 0.902 nan 8.310 nan 0.000 0.496 15 A N 2.188 125.015 122.820 0.011 0.000 2.310 15 A HA 0.672 4.993 4.320 0.001 0.000 0.299 15 A C -0.118 177.433 177.584 -0.054 0.000 1.147 15 A CA -0.731 51.244 52.037 -0.103 0.000 0.818 15 A CB 0.098 19.004 19.000 -0.157 0.000 1.096 15 A HN 0.819 nan 8.150 nan 0.000 0.495 16 H N 0.181 119.126 119.070 -0.208 0.000 2.946 16 H HA 0.392 4.949 4.556 0.001 0.000 0.217 16 H C -3.092 172.129 175.328 -0.177 0.000 1.393 16 H CA -1.382 54.566 56.048 -0.167 0.000 1.306 16 H CB -0.201 29.500 29.762 -0.101 0.000 2.062 16 H HN 0.466 nan 8.280 nan 0.000 0.520 17 P HA 0.248 nan 4.420 nan 0.000 0.276 17 P C -2.654 174.602 177.300 -0.073 0.000 1.252 17 P CA -1.815 61.115 63.100 -0.284 0.000 0.802 17 P CB 1.106 32.527 31.700 -0.465 0.000 1.035 18 P HA -0.009 nan 4.420 nan 0.000 0.263 18 P C -0.435 176.933 177.300 0.114 0.000 1.175 18 P CA 0.728 63.870 63.100 0.070 0.000 0.761 18 P CB -0.011 31.710 31.700 0.035 0.000 0.794 19 F N 1.835 121.753 119.950 -0.055 0.000 2.072 19 F HA 0.329 4.856 4.527 0.001 0.000 0.284 19 F C -0.316 175.338 175.800 -0.244 0.000 0.941 19 F CA -0.051 57.830 58.000 -0.199 0.000 1.151 19 F CB -0.140 38.649 39.000 -0.352 0.000 1.308 19 F HN 0.182 nan 8.300 nan 0.000 0.677 20 W N 3.272 124.515 121.300 -0.094 0.000 2.126 20 W HA 0.302 4.963 4.660 0.001 0.000 0.346 20 W C -1.470 174.966 176.519 -0.137 0.000 1.279 20 W CA -0.962 56.257 57.345 -0.210 0.000 1.259 20 W CB -0.405 28.911 29.460 -0.240 0.000 1.133 20 W HN -0.133 nan 8.180 nan 0.000 0.592 21 P HA -0.199 nan 4.420 nan 0.000 0.219 21 P C 0.832 178.208 177.300 0.126 0.000 1.146 21 P CA 1.728 64.883 63.100 0.091 0.000 0.808 21 P CB 0.063 31.825 31.700 0.104 0.000 0.779 22 D N -1.879 118.643 120.400 0.203 0.000 2.363 22 D HA 0.067 4.708 4.640 0.001 0.000 0.226 22 D C 1.457 177.844 176.300 0.145 0.000 1.020 22 D CA 0.718 54.813 54.000 0.158 0.000 0.892 22 D CB -0.896 40.002 40.800 0.164 0.000 0.900 22 D HN 0.249 nan 8.370 nan 0.000 0.531 23 G N -0.223 108.671 108.800 0.158 0.000 2.213 23 G HA2 -0.270 3.690 3.960 0.001 0.000 0.236 23 G HA3 -0.270 3.690 3.960 0.001 0.000 0.236 23 G C 0.320 175.322 174.900 0.171 0.000 0.991 23 G CA -0.007 45.169 45.100 0.125 0.000 0.629 23 G HN 0.383 nan 8.290 nan 0.000 0.517 24 K N 0.869 121.423 120.400 0.256 0.000 2.319 24 K HA 0.338 4.658 4.320 0.001 0.000 0.265 24 K C 0.824 177.643 176.600 0.366 0.000 1.000 24 K CA -0.245 56.212 56.287 0.283 0.000 0.943 24 K CB 0.680 33.371 32.500 0.319 0.000 0.950 24 K HN 0.343 nan 8.250 nan 0.000 0.485 25 R N 0.491 121.165 120.500 0.290 0.000 2.490 25 R HA 0.091 4.431 4.340 0.001 0.000 0.278 25 R C 0.788 177.307 176.300 0.365 0.000 1.069 25 R CA -0.104 56.154 56.100 0.264 0.000 1.080 25 R CB 0.903 31.310 30.300 0.179 0.000 1.030 25 R HN 0.570 nan 8.270 nan 0.000 0.491 26 T N -0.533 114.164 114.554 0.238 0.000 2.891 26 T HA 0.707 5.058 4.350 0.001 0.000 0.294 26 T C 0.398 175.171 174.700 0.121 0.000 1.065 26 T CA 0.383 62.586 62.100 0.172 0.000 0.936 26 T CB 1.144 69.842 68.868 -0.282 0.000 1.415 26 T HN 0.759 nan 8.240 nan 0.000 0.572 27 G N -0.058 108.797 108.800 0.091 0.000 2.403 27 G HA2 0.291 4.252 3.960 0.001 0.000 0.223 27 G HA3 0.291 4.252 3.960 0.001 0.000 0.223 27 G C -1.640 173.352 174.900 0.154 0.000 1.287 27 G CA -0.362 44.811 45.100 0.121 0.000 0.982 27 G HN 0.882 nan 8.290 nan 0.000 0.471 28 L N 0.940 122.296 121.223 0.221 0.000 2.367 28 L HA 0.737 5.077 4.340 0.001 0.000 0.275 28 L C -0.307 176.829 176.870 0.444 0.000 1.129 28 L CA -0.653 54.349 54.840 0.270 0.000 0.839 28 L CB 0.368 42.523 42.059 0.160 0.000 1.133 28 L HN 0.432 nan 8.230 nan 0.000 0.453 29 F N 5.964 126.082 119.950 0.280 0.000 2.471 29 F HA 0.090 4.618 4.527 0.001 0.000 0.365 29 F C 0.995 176.992 175.800 0.330 0.000 1.095 29 F CA 0.323 58.488 58.000 0.275 0.000 1.174 29 F CB 0.505 39.599 39.000 0.155 0.000 1.105 29 F HN 0.694 nan 8.300 nan 0.000 0.535 30 F N 3.239 123.198 119.950 0.016 0.000 2.043 30 F HA -0.313 4.215 4.527 0.001 0.000 0.297 30 F C 2.547 178.330 175.800 -0.029 0.000 1.121 30 F CA 2.388 60.336 58.000 -0.087 0.000 1.199 30 F CB -0.364 38.311 39.000 -0.542 0.000 0.968 30 F HN 0.477 nan 8.300 nan 0.000 0.478 31 S N -0.608 115.119 115.700 0.044 0.000 2.447 31 S HA -0.188 4.282 4.470 0.001 0.000 0.233 31 S C 1.604 176.012 174.600 -0.319 0.000 1.006 31 S CA 1.317 59.320 58.200 -0.330 0.000 0.957 31 S CB -0.777 62.317 63.200 -0.177 0.000 0.773 31 S HN 0.662 nan 8.310 nan 0.000 0.507 32 E N 1.031 121.285 120.200 0.090 0.000 2.427 32 E HA 0.161 4.511 4.350 0.001 0.000 0.196 32 E C 1.999 178.685 176.600 0.142 0.000 1.028 32 E CA 0.618 57.115 56.400 0.160 0.000 0.864 32 E CB -0.135 29.737 29.700 0.286 0.000 0.813 32 E HN 0.763 nan 8.360 nan 0.000 0.514 33 A N 0.750 123.611 122.820 0.068 0.000 1.920 33 A HA 0.009 4.330 4.320 0.001 0.000 0.209 33 A C 1.995 179.491 177.584 -0.146 0.000 1.229 33 A CA 0.095 52.203 52.037 0.119 0.000 0.671 33 A CB -0.250 18.964 19.000 0.356 0.000 0.886 33 A HN 0.202 nan 8.150 nan 0.000 0.461 34 L N 0.028 120.856 121.223 -0.658 0.000 2.017 34 L HA -0.141 4.199 4.340 0.001 0.000 0.208 34 L C 2.213 178.843 176.870 -0.400 0.000 1.073 34 L CA 2.460 56.604 54.840 -1.159 0.000 0.745 34 L CB -1.015 40.239 42.059 -1.342 0.000 0.894 34 L HN 0.579 nan 8.230 nan 0.000 0.432 35 H N -0.816 118.083 119.070 -0.286 0.000 2.321 35 H HA -0.083 4.474 4.556 0.001 0.000 0.300 35 H C -0.566 174.636 175.328 -0.210 0.000 1.087 35 H CA 1.287 57.228 56.048 -0.177 0.000 1.319 35 H CB -1.177 28.530 29.762 -0.090 0.000 1.379 35 H HN 0.361 nan 8.280 nan 0.000 0.501 36 P HA -0.185 nan 4.420 nan 0.000 0.216 36 P C 1.265 178.405 177.300 -0.266 0.000 1.153 36 P CA 1.069 63.892 63.100 -0.462 0.000 0.848 36 P CB -0.155 30.917 31.700 -1.047 0.000 0.787 37 F N 0.877 120.684 119.950 -0.239 0.000 2.126 37 F HA -0.246 4.281 4.527 0.001 0.000 0.299 37 F C 1.784 177.531 175.800 -0.088 0.000 1.096 37 F CA 1.668 59.606 58.000 -0.102 0.000 1.255 37 F CB -0.770 38.247 39.000 0.028 0.000 0.997 37 F HN -0.158 nan 8.300 nan 0.000 0.479 38 N N 0.590 119.266 118.700 -0.041 0.000 2.120 38 N HA -0.159 4.582 4.740 0.001 0.000 0.188 38 N C 1.774 177.190 175.510 -0.158 0.000 1.024 38 N CA 1.552 54.546 53.050 -0.093 0.000 0.852 38 N CB -0.513 37.966 38.487 -0.014 0.000 1.003 38 N HN 0.387 nan 8.380 nan 0.000 0.424 39 E N 0.889 120.995 120.200 -0.158 0.000 2.047 39 E HA -0.066 4.284 4.350 0.001 0.000 0.191 39 E C 2.312 178.813 176.600 -0.165 0.000 0.987 39 E CA 0.415 56.727 56.400 -0.148 0.000 0.799 39 E CB -0.434 29.171 29.700 -0.159 0.000 0.752 39 E HN 0.365 nan 8.360 nan 0.000 0.449 40 L N 0.778 121.847 121.223 -0.257 0.000 2.017 40 L HA -0.182 4.159 4.340 0.001 0.000 0.208 40 L C 2.589 179.402 176.870 -0.096 0.000 1.073 40 L CA 1.563 56.245 54.840 -0.263 0.000 0.745 40 L CB -0.743 41.093 42.059 -0.372 0.000 0.894 40 L HN 0.118 nan 8.230 nan 0.000 0.432 41 T N -0.159 114.230 114.554 -0.276 0.000 2.708 41 T HA -0.195 4.156 4.350 0.001 0.000 0.266 41 T C 1.980 176.626 174.700 -0.089 0.000 1.037 41 T CA 1.377 63.332 62.100 -0.243 0.000 1.146 41 T CB -0.323 68.272 68.868 -0.455 0.000 0.865 41 T HN 0.451 nan 8.240 nan 0.000 0.435 42 A N 1.197 123.968 122.820 -0.081 0.000 2.024 42 A HA 0.184 4.504 4.320 0.001 0.000 0.220 42 A C 2.276 179.866 177.584 0.010 0.000 1.164 42 A CA 1.610 53.630 52.037 -0.029 0.000 0.643 42 A CB -0.673 18.308 19.000 -0.033 0.000 0.806 42 A HN 0.515 nan 8.150 nan 0.000 0.451 43 A N -1.880 120.973 122.820 0.056 0.000 2.337 43 A HA 0.451 4.772 4.320 0.001 0.000 0.227 43 A C 1.575 179.208 177.584 0.081 0.000 1.259 43 A CA 0.981 53.090 52.037 0.120 0.000 0.870 43 A CB -0.909 18.233 19.000 0.236 0.000 0.927 43 A HN 1.846 nan 8.150 nan 0.000 0.497 44 G N -1.576 107.243 108.800 0.033 0.000 2.132 44 G HA2 -0.245 3.716 3.960 0.001 0.000 0.234 44 G HA3 -0.245 3.716 3.960 0.001 0.000 0.234 44 G C -0.125 174.693 174.900 -0.136 0.000 0.989 44 G CA 0.031 45.093 45.100 -0.064 0.000 0.676 44 G HN 0.305 nan 8.290 nan 0.000 0.522 45 F N 1.617 121.498 119.950 -0.115 0.000 2.396 45 F HA 0.473 5.001 4.527 0.001 0.000 0.343 45 F C 1.107 176.855 175.800 -0.087 0.000 1.104 45 F CA -0.528 57.402 58.000 -0.116 0.000 1.161 45 F CB 0.800 39.707 39.000 -0.155 0.000 1.146 45 F HN 0.108 nan 8.300 nan 0.000 0.522 46 E N 1.651 121.918 120.200 0.113 0.000 2.366 46 E HA 0.410 4.761 4.350 0.001 0.000 0.266 46 E C -1.053 175.658 176.600 0.184 0.000 1.051 46 E CA -0.424 56.044 56.400 0.113 0.000 0.884 46 E CB 1.545 31.288 29.700 0.073 0.000 1.006 46 E HN 0.241 nan 8.360 nan 0.000 0.417 47 V N 3.336 123.367 119.914 0.195 0.000 2.531 47 V HA 0.196 4.317 4.120 0.001 0.000 0.301 47 V C -0.737 175.528 176.094 0.285 0.000 1.034 47 V CA -0.906 61.539 62.300 0.242 0.000 0.865 47 V CB 1.948 33.929 31.823 0.264 0.000 0.995 47 V HN 0.611 nan 8.190 nan 0.000 0.424 48 D N 2.882 123.449 120.400 0.278 0.000 2.192 48 D HA 0.557 5.198 4.640 0.001 0.000 0.246 48 D C -0.497 175.919 176.300 0.192 0.000 1.042 48 D CA -0.181 53.988 54.000 0.282 0.000 0.847 48 D CB 2.554 43.517 40.800 0.271 0.000 1.186 48 D HN 0.250 nan 8.370 nan 0.000 0.461 49 V N 1.053 121.091 119.914 0.207 0.000 2.472 49 V HA 0.777 4.898 4.120 0.001 0.000 0.290 49 V C 0.131 176.300 176.094 0.124 0.000 1.037 49 V CA -0.551 61.802 62.300 0.087 0.000 0.908 49 V CB 1.307 33.105 31.823 -0.042 0.000 0.985 49 V HN 0.729 nan 8.190 nan 0.000 0.454 50 A N 3.520 126.373 122.820 0.054 0.000 2.486 50 A HA 0.909 5.229 4.320 0.001 0.000 0.300 50 A C -0.338 177.278 177.584 0.054 0.000 1.048 50 A CA -0.260 51.826 52.037 0.081 0.000 0.696 50 A CB 2.131 21.171 19.000 0.066 0.000 1.278 50 A HN 1.051 nan 8.150 nan 0.000 0.405 51 S N 0.344 116.090 115.700 0.077 0.000 2.677 51 S HA 0.558 5.028 4.470 0.001 0.000 0.304 51 S C 0.605 175.279 174.600 0.124 0.000 1.108 51 S CA -0.038 58.232 58.200 0.117 0.000 0.944 51 S CB 1.622 64.889 63.200 0.111 0.000 1.127 51 S HN 0.696 nan 8.310 nan 0.000 0.511 52 E N 0.613 120.909 120.200 0.161 0.000 2.160 52 E HA -0.101 4.250 4.350 0.001 0.000 0.195 52 E C 1.769 178.437 176.600 0.113 0.000 0.991 52 E CA 2.325 58.821 56.400 0.161 0.000 0.810 52 E CB -0.400 29.421 29.700 0.201 0.000 0.742 52 E HN 0.857 nan 8.360 nan 0.000 0.466 53 T N -5.228 109.385 114.554 0.098 0.000 3.014 53 T HA 0.330 4.681 4.350 0.001 0.000 0.250 53 T C 1.574 176.305 174.700 0.053 0.000 1.060 53 T CA 0.522 62.662 62.100 0.067 0.000 1.040 53 T CB 0.587 69.495 68.868 0.067 0.000 0.971 53 T HN 0.265 nan 8.240 nan 0.000 0.497 54 G N 1.398 110.238 108.800 0.066 0.000 2.175 54 G HA2 -0.199 3.762 3.960 0.001 0.000 0.244 54 G HA3 -0.199 3.762 3.960 0.001 0.000 0.244 54 G C 0.281 175.213 174.900 0.053 0.000 0.982 54 G CA 0.469 45.601 45.100 0.053 0.000 0.641 54 G HN 1.226 nan 8.290 nan 0.000 0.527 55 T N -1.368 113.229 114.554 0.073 0.000 2.926 55 T HA 0.909 5.260 4.350 0.001 0.000 0.289 55 T C -0.478 174.311 174.700 0.149 0.000 1.054 55 T CA -0.237 61.901 62.100 0.063 0.000 1.015 55 T CB 2.855 71.716 68.868 -0.010 0.000 1.167 55 T HN 1.733 nan 8.240 nan 0.000 0.526 56 F N -2.092 117.735 119.950 -0.206 0.000 2.773 56 F HA 0.833 5.361 4.527 0.001 0.000 0.314 56 F C -0.792 174.700 175.800 -0.514 0.000 1.160 56 F CA -1.069 56.769 58.000 -0.270 0.000 0.920 56 F CB 0.991 39.806 39.000 -0.308 0.000 1.323 56 F HN 0.991 nan 8.300 nan 0.000 0.457 57 G N -0.265 108.136 108.800 -0.665 0.000 2.563 57 G HA2 0.495 4.455 3.960 0.001 0.000 0.302 57 G HA3 0.495 4.455 3.960 0.001 0.000 0.302 57 G C -2.326 172.449 174.900 -0.209 0.000 1.301 57 G CA -1.013 43.605 45.100 -0.802 0.000 0.965 57 G HN 0.790 nan 8.290 nan 0.000 0.480 58 W N 0.811 122.100 121.300 -0.019 0.000 2.216 58 W HA 0.240 4.901 4.660 0.002 0.000 0.326 58 W C 0.789 177.345 176.519 0.062 0.000 1.319 58 W CA -0.499 56.922 57.345 0.127 0.000 1.213 58 W CB 0.822 30.345 29.460 0.106 0.000 1.171 58 W HN 0.377 nan 8.180 nan 0.000 0.557 59 D N 3.249 123.851 120.400 0.336 0.000 2.487 59 D HA -0.105 4.536 4.640 0.001 0.000 0.243 59 D C 0.748 177.133 176.300 0.141 0.000 1.154 59 D CA 0.591 54.731 54.000 0.234 0.000 0.876 59 D CB 0.916 41.846 40.800 0.216 0.000 1.161 59 D HN 0.585 nan 8.370 nan 0.000 0.478 60 E N 2.688 122.999 120.200 0.185 0.000 2.152 60 E HA -0.154 4.197 4.350 0.001 0.000 0.192 60 E C 1.542 178.158 176.600 0.026 0.000 0.983 60 E CA 0.620 57.083 56.400 0.105 0.000 0.818 60 E CB 0.065 29.853 29.700 0.146 0.000 0.758 60 E HN 0.667 nan 8.360 nan 0.000 0.467 61 H N 0.137 119.057 119.070 -0.250 0.000 2.423 61 H HA -0.055 4.502 4.556 0.001 0.000 0.297 61 H C 2.489 177.669 175.328 -0.246 0.000 1.075 61 H CA 1.161 57.007 56.048 -0.336 0.000 1.342 61 H CB 0.194 29.515 29.762 -0.734 0.000 1.395 61 H HN 0.146 nan 8.280 nan 0.000 0.530 62 S N 0.851 116.298 115.700 -0.421 0.000 2.515 62 S HA -0.033 4.438 4.470 0.001 0.000 0.231 62 S C 1.696 176.083 174.600 -0.356 0.000 0.987 62 S CA 0.429 58.139 58.200 -0.818 0.000 0.936 62 S CB -0.345 61.915 63.200 -1.568 0.000 0.766 62 S HN 0.321 nan 8.310 nan 0.000 0.528 63 L N 2.144 123.203 121.223 -0.272 0.000 2.628 63 L HA 0.227 4.567 4.340 0.001 0.000 0.229 63 L C 0.977 177.724 176.870 -0.206 0.000 1.137 63 L CA 0.010 54.661 54.840 -0.315 0.000 0.909 63 L CB -0.539 41.339 42.059 -0.301 0.000 1.137 63 L HN 0.427 nan 8.230 nan 0.000 0.470 64 T N -5.194 109.285 114.554 -0.126 0.000 2.934 64 T HA 0.363 4.714 4.350 0.001 0.000 0.283 64 T C 1.146 175.804 174.700 -0.070 0.000 1.005 64 T CA 0.145 62.181 62.100 -0.106 0.000 1.041 64 T CB 1.773 70.556 68.868 -0.143 0.000 1.042 64 T HN 0.121 nan 8.240 nan 0.000 0.505 65 Q N 0.213 119.963 119.800 -0.085 0.000 2.181 65 Q HA -0.148 4.192 4.340 0.001 0.000 0.205 65 Q C 2.027 177.973 176.000 -0.090 0.000 0.980 65 Q CA 2.396 58.156 55.803 -0.071 0.000 0.862 65 Q CB -1.223 27.473 28.738 -0.071 0.000 0.905 65 Q HN 0.981 nan 8.270 nan 0.000 0.429 66 E N -1.649 118.458 120.200 -0.156 0.000 2.219 66 E HA -0.185 4.166 4.350 0.001 0.000 0.198 66 E C 0.472 176.843 176.600 -0.382 0.000 0.998 66 E CA 1.417 57.631 56.400 -0.310 0.000 0.818 66 E CB -0.017 29.415 29.700 -0.447 0.000 0.741 66 E HN 0.841 nan 8.360 nan 0.000 0.477 67 Y N -0.797 119.518 120.300 0.025 0.000 2.588 67 Y HA 0.340 4.891 4.550 0.001 0.000 0.247 67 Y C -0.248 175.720 175.900 0.113 0.000 1.157 67 Y CA -0.191 57.989 58.100 0.134 0.000 1.215 67 Y CB 0.889 39.494 38.460 0.241 0.000 1.245 67 Y HN -0.124 nan 8.280 nan 0.000 0.534 68 L N 0.640 121.948 121.223 0.141 0.000 2.333 68 L HA 0.443 4.783 4.340 0.001 0.000 0.280 68 L C 0.447 177.368 176.870 0.085 0.000 1.004 68 L CA -0.906 53.991 54.840 0.095 0.000 0.820 68 L CB 1.746 43.787 42.059 -0.029 0.000 1.247 68 L HN 0.039 nan 8.230 nan 0.000 0.416 69 S N 1.591 117.368 115.700 0.128 0.000 2.626 69 S HA 0.318 4.789 4.470 0.001 0.000 0.257 69 S C 1.248 175.886 174.600 0.064 0.000 1.288 69 S CA 0.146 58.404 58.200 0.097 0.000 0.980 69 S CB 1.179 64.456 63.200 0.127 0.000 0.975 69 S HN 0.650 nan 8.310 nan 0.000 0.577 70 K N 0.148 120.577 120.400 0.047 0.000 2.026 70 K HA 0.011 4.332 4.320 0.001 0.000 0.208 70 K C 2.645 179.273 176.600 0.046 0.000 1.048 70 K CA 2.245 58.553 56.287 0.035 0.000 0.929 70 K CB -2.254 30.261 32.500 0.025 0.000 0.713 70 K HN 0.952 nan 8.250 nan 0.000 0.439 71 E N 2.189 122.423 120.200 0.056 0.000 2.058 71 E HA -0.263 4.088 4.350 0.001 0.000 0.194 71 E C 2.056 178.710 176.600 0.089 0.000 0.997 71 E CA 1.619 58.058 56.400 0.064 0.000 0.801 71 E CB -0.963 28.772 29.700 0.057 0.000 0.746 71 E HN 0.713 nan 8.360 nan 0.000 0.450 72 D N 0.159 120.635 120.400 0.128 0.000 2.116 72 D HA -0.185 4.455 4.640 0.001 0.000 0.193 72 D C 1.893 178.224 176.300 0.052 0.000 0.998 72 D CA 1.559 55.667 54.000 0.180 0.000 0.836 72 D CB -0.424 40.506 40.800 0.217 0.000 0.951 72 D HN 0.651 nan 8.370 nan 0.000 0.449 73 E N 0.404 120.591 120.200 -0.020 0.000 2.077 73 E HA -0.199 4.151 4.350 0.001 0.000 0.193 73 E C 2.241 178.822 176.600 -0.031 0.000 0.989 73 E CA 1.642 57.983 56.400 -0.097 0.000 0.800 73 E CB 0.103 29.801 29.700 -0.003 0.000 0.746 73 E HN 0.276 nan 8.360 nan 0.000 0.452 74 K N 0.464 120.887 120.400 0.038 0.000 2.057 74 K HA -0.111 4.210 4.320 0.001 0.000 0.207 74 K C 2.107 178.742 176.600 0.059 0.000 1.049 74 K CA 1.492 57.817 56.287 0.064 0.000 0.931 74 K CB -1.201 31.333 32.500 0.056 0.000 0.714 74 K HN 0.050 nan 8.250 nan 0.000 0.440 75 V N 0.746 120.704 119.914 0.072 0.000 2.295 75 V HA -0.226 3.895 4.120 0.001 0.000 0.246 75 V C 2.516 178.670 176.094 0.101 0.000 1.049 75 V CA 1.827 64.204 62.300 0.129 0.000 1.024 75 V CB -0.477 31.464 31.823 0.196 0.000 0.648 75 V HN 0.580 nan 8.190 nan 0.000 0.447 76 L N -0.050 121.131 121.223 -0.069 0.000 2.043 76 L HA -0.194 4.147 4.340 0.001 0.000 0.212 76 L C 2.134 178.804 176.870 -0.333 0.000 1.075 76 L CA 2.086 56.696 54.840 -0.383 0.000 0.752 76 L CB -0.861 40.600 42.059 -0.996 0.000 0.891 76 L HN 0.457 nan 8.230 nan 0.000 0.432 77 H N -1.559 117.476 119.070 -0.059 0.000 2.519 77 H HA 0.320 4.876 4.556 0.001 0.000 0.289 77 H C 0.319 175.647 175.328 -0.001 0.000 1.040 77 H CA 0.415 56.440 56.048 -0.040 0.000 1.165 77 H CB -0.023 29.706 29.762 -0.055 0.000 1.462 77 H HN 0.272 nan 8.280 nan 0.000 0.555 78 S N 0.549 116.307 115.700 0.096 0.000 2.474 78 S HA 0.368 4.839 4.470 0.001 0.000 0.321 78 S C 1.212 175.860 174.600 0.079 0.000 1.080 78 S CA 0.150 58.400 58.200 0.083 0.000 1.106 78 S CB 1.173 64.418 63.200 0.076 0.000 0.984 78 S HN 0.565 nan 8.310 nan 0.000 0.464 79 E N 3.078 123.318 120.200 0.066 0.000 2.028 79 E HA -0.090 4.260 4.350 0.001 0.000 0.191 79 E C 2.096 178.735 176.600 0.064 0.000 0.988 79 E CA 2.079 58.516 56.400 0.062 0.000 0.799 79 E CB -1.970 27.760 29.700 0.049 0.000 0.755 79 E HN 1.170 nan 8.360 nan 0.000 0.447 80 H N 0.467 119.570 119.070 0.056 0.000 2.521 80 H HA 0.081 4.638 4.556 0.001 0.000 0.286 80 H C 1.541 176.904 175.328 0.059 0.000 1.034 80 H CA 0.593 56.676 56.048 0.059 0.000 1.278 80 H CB -0.635 29.151 29.762 0.041 0.000 1.386 80 H HN 0.523 nan 8.280 nan 0.000 0.567 81 N N 0.484 119.216 118.700 0.054 0.000 2.357 81 N HA -0.106 4.635 4.740 0.001 0.000 0.257 81 N C 0.449 176.043 175.510 0.139 0.000 1.250 81 N CA 0.040 53.120 53.050 0.051 0.000 0.862 81 N CB 0.274 38.824 38.487 0.105 0.000 1.066 81 N HN 0.590 nan 8.380 nan 0.000 0.468 82 H N 3.833 122.994 119.070 0.151 0.000 2.353 82 H HA -0.135 4.422 4.556 0.001 0.000 0.300 82 H C 1.411 176.779 175.328 0.067 0.000 1.090 82 H CA 1.038 57.178 56.048 0.153 0.000 1.327 82 H CB -0.471 29.441 29.762 0.251 0.000 1.383 82 H HN 0.681 nan 8.280 nan 0.000 0.508 83 F N 1.229 121.163 119.950 -0.026 0.000 2.069 83 F HA -0.244 4.284 4.527 0.002 0.000 0.298 83 F C 2.223 177.909 175.800 -0.191 0.000 1.113 83 F CA 1.356 59.072 58.000 -0.474 0.000 1.214 83 F CB -0.157 38.563 39.000 -0.467 0.000 0.978 83 F HN -0.028 nan 8.300 nan 0.000 0.474 84 M N 0.190 119.768 119.600 -0.037 0.000 2.229 84 M HA -0.135 4.346 4.480 0.001 0.000 0.264 84 M C 2.041 178.302 176.300 -0.066 0.000 1.063 84 M CA 1.262 56.531 55.300 -0.052 0.000 1.114 84 M CB -1.292 31.383 32.600 0.126 0.000 1.387 84 M HN 0.242 nan 8.290 nan 0.000 0.420 85 E N 0.277 120.468 120.200 -0.015 0.000 2.077 85 E HA -0.200 4.151 4.350 0.001 0.000 0.193 85 E C 2.041 178.597 176.600 -0.073 0.000 0.989 85 E CA 1.036 57.434 56.400 -0.004 0.000 0.800 85 E CB -0.206 29.533 29.700 0.066 0.000 0.746 85 E HN 0.511 nan 8.360 nan 0.000 0.452 86 K N 0.200 120.515 120.400 -0.143 0.000 2.026 86 K HA -0.112 4.209 4.320 0.001 0.000 0.208 86 K C 2.151 178.601 176.600 -0.250 0.000 1.048 86 K CA 1.137 57.313 56.287 -0.186 0.000 0.929 86 K CB 0.063 32.433 32.500 -0.217 0.000 0.713 86 K HN -0.030 nan 8.250 nan 0.000 0.439 87 M N 1.310 120.680 119.600 -0.383 0.000 2.159 87 M HA -0.127 4.354 4.480 0.001 0.000 0.263 87 M C 1.518 177.798 176.300 -0.033 0.000 1.063 87 M CA 1.432 56.549 55.300 -0.305 0.000 1.110 87 M CB -1.147 31.252 32.600 -0.335 0.000 1.374 87 M HN 0.179 nan 8.290 nan 0.000 0.411 88 N N 0.384 119.067 118.700 -0.029 0.000 2.333 88 N HA -0.039 4.702 4.740 0.001 0.000 0.178 88 N C 1.207 176.693 175.510 -0.040 0.000 1.018 88 N CA 0.950 54.002 53.050 0.003 0.000 0.882 88 N CB 0.129 38.624 38.487 0.014 0.000 0.984 88 N HN 0.450 nan 8.380 nan 0.000 0.434 89 K N -0.337 120.019 120.400 -0.073 0.000 2.481 89 K HA 0.255 4.575 4.320 0.001 0.000 0.210 89 K C 0.395 176.896 176.600 -0.166 0.000 1.161 89 K CA 0.082 56.312 56.287 -0.095 0.000 1.023 89 K CB 0.965 33.426 32.500 -0.066 0.000 0.971 89 K HN 0.026 nan 8.250 nan 0.000 0.577 90 Q N 0.822 120.501 119.800 -0.202 0.000 2.135 90 Q HA 0.181 4.522 4.340 0.001 0.000 0.222 90 Q C -0.655 175.068 176.000 -0.461 0.000 0.808 90 Q CA -0.183 55.420 55.803 -0.334 0.000 1.049 90 Q CB 1.669 30.302 28.738 -0.176 0.000 1.168 90 Q HN -0.078 nan 8.270 nan 0.000 0.483 91 V N 2.056 121.782 119.914 -0.313 0.000 2.470 91 V HA 0.145 4.266 4.120 0.001 0.000 0.276 91 V C -0.081 175.855 176.094 -0.263 0.000 1.040 91 V CA 0.216 62.392 62.300 -0.207 0.000 1.008 91 V CB -0.213 31.553 31.823 -0.094 0.000 0.990 91 V HN 0.131 nan 8.190 nan 0.000 0.477 92 F N 3.389 123.331 119.950 -0.013 0.000 2.377 92 F HA 0.389 4.917 4.527 0.001 0.000 0.328 92 F C 0.709 176.505 175.800 -0.006 0.000 1.094 92 F CA -0.612 57.386 58.000 -0.003 0.000 1.093 92 F CB 0.892 39.897 39.000 0.008 0.000 1.214 92 F HN 0.319 nan 8.300 nan 0.000 0.518 93 K N 1.837 122.353 120.400 0.194 0.000 2.383 93 K HA 0.292 4.612 4.320 0.001 0.000 0.286 93 K C 0.802 177.456 176.600 0.089 0.000 1.051 93 K CA 0.055 56.403 56.287 0.101 0.000 0.974 93 K CB 0.944 33.471 32.500 0.044 0.000 0.968 93 K HN 0.838 nan 8.250 nan 0.000 0.475 94 A N 4.309 127.165 122.820 0.059 0.000 1.940 94 A HA -0.145 4.175 4.320 0.001 0.000 0.219 94 A C 1.961 179.547 177.584 0.003 0.000 1.176 94 A CA 2.008 54.070 52.037 0.041 0.000 0.631 94 A CB -0.867 18.173 19.000 0.067 0.000 0.814 94 A HN 0.971 nan 8.150 nan 0.000 0.446 95 G N -0.659 108.075 108.800 -0.111 0.000 2.498 95 G HA2 -0.161 3.799 3.960 0.001 0.000 0.219 95 G HA3 -0.161 3.799 3.960 0.001 0.000 0.219 95 G C 0.878 175.729 174.900 -0.083 0.000 1.119 95 G CA 1.155 46.130 45.100 -0.209 0.000 0.766 95 G HN 0.497 nan 8.290 nan 0.000 0.552 96 D N -0.028 120.348 120.400 -0.040 0.000 2.277 96 D HA 0.063 4.704 4.640 0.001 0.000 0.208 96 D C 1.236 177.520 176.300 -0.028 0.000 0.962 96 D CA 0.146 54.142 54.000 -0.007 0.000 0.865 96 D CB 0.114 40.946 40.800 0.053 0.000 0.939 96 D HN 0.248 nan 8.370 nan 0.000 0.510 97 L N 0.703 121.902 121.223 -0.040 0.000 2.395 97 L HA 0.397 4.737 4.340 0.001 0.000 0.269 97 L C 0.458 177.330 176.870 0.003 0.000 1.133 97 L CA -0.955 53.849 54.840 -0.059 0.000 0.812 97 L CB 0.990 43.026 42.059 -0.038 0.000 1.125 97 L HN -0.131 nan 8.230 nan 0.000 0.452 98 A N 4.062 126.854 122.820 -0.047 0.000 2.347 98 A HA 0.405 4.725 4.320 0.001 0.000 0.287 98 A C -1.762 175.784 177.584 -0.063 0.000 1.199 98 A CA -1.255 50.738 52.037 -0.073 0.000 0.851 98 A CB 0.188 19.057 19.000 -0.218 0.000 1.118 98 A HN 0.565 nan 8.150 nan 0.000 0.525 99 P HA -0.176 nan 4.420 nan 0.000 0.218 99 P C 0.947 178.322 177.300 0.125 0.000 1.149 99 P CA 1.745 64.951 63.100 0.177 0.000 0.817 99 P CB -0.122 31.666 31.700 0.148 0.000 0.785 100 H N -2.004 117.098 119.070 0.053 0.000 2.543 100 H HA -0.038 4.519 4.556 0.001 0.000 0.286 100 H C 0.968 176.249 175.328 -0.079 0.000 1.037 100 H CA 0.993 57.046 56.048 0.008 0.000 1.250 100 H CB -1.156 28.604 29.762 -0.003 0.000 1.373 100 H HN 0.051 nan 8.280 nan 0.000 0.580 101 D N -0.021 120.016 120.400 -0.606 0.000 2.312 101 D HA -0.056 4.584 4.640 0.001 0.000 0.211 101 D C -0.420 175.461 176.300 -0.697 0.000 0.964 101 D CA 0.646 54.215 54.000 -0.719 0.000 0.877 101 D CB -0.072 40.117 40.800 -1.019 0.000 0.924 101 D HN 0.475 nan 8.370 nan 0.000 0.515 102 Y N -0.963 119.331 120.300 -0.011 0.000 2.387 102 Y HA 0.537 5.088 4.550 0.001 0.000 0.336 102 Y C 1.515 177.481 175.900 0.111 0.000 1.067 102 Y CA -0.912 57.218 58.100 0.049 0.000 1.114 102 Y CB 2.149 40.627 38.460 0.031 0.000 1.208 102 Y HN -0.225 nan 8.280 nan 0.000 0.458 103 G N 2.069 111.057 108.800 0.315 0.000 3.020 103 G HA2 0.283 4.244 3.960 0.001 0.000 0.217 103 G HA3 0.283 4.244 3.960 0.001 0.000 0.217 103 G C -0.450 174.668 174.900 0.363 0.000 1.144 103 G CA 0.066 45.385 45.100 0.365 0.000 0.760 103 G HN 0.543 nan 8.290 nan 0.000 0.548 104 L N -0.507 120.878 121.223 0.270 0.000 2.545 104 L HA 0.719 5.060 4.340 0.001 0.000 0.258 104 L C -1.819 175.103 176.870 0.087 0.000 0.942 104 L CA -1.065 53.872 54.840 0.162 0.000 0.855 104 L CB 2.310 44.397 42.059 0.047 0.000 1.374 104 L HN 0.033 nan 8.230 nan 0.000 0.411 105 M N 3.858 123.487 119.600 0.048 0.000 2.364 105 M HA 0.490 4.971 4.480 0.001 0.000 0.334 105 M C -2.042 174.268 176.300 0.017 0.000 1.107 105 M CA -0.582 54.709 55.300 -0.014 0.000 0.988 105 M CB 1.749 34.307 32.600 -0.071 0.000 1.673 105 M HN 0.631 nan 8.290 nan 0.000 0.441 106 F N 5.116 125.012 119.950 -0.091 0.000 2.427 106 F HA 0.570 5.098 4.527 0.001 0.000 0.348 106 F C -1.339 174.436 175.800 -0.043 0.000 1.125 106 F CA -0.619 57.343 58.000 -0.064 0.000 0.989 106 F CB 1.247 40.208 39.000 -0.065 0.000 1.165 106 F HN 0.259 nan 8.300 nan 0.000 0.442 107 V N 6.100 125.714 119.914 -0.500 0.000 2.348 107 V HA 0.193 4.313 4.120 0.001 0.000 0.270 107 V C 0.105 176.120 176.094 -0.130 0.000 1.037 107 V CA -0.794 61.354 62.300 -0.252 0.000 0.872 107 V CB 0.302 31.937 31.823 -0.314 0.000 1.002 107 V HN 0.889 nan 8.190 nan 0.000 0.464 108 C N 4.155 123.584 119.300 0.214 0.000 2.580 108 C HA 0.712 5.173 4.460 0.001 0.000 0.371 108 C C 1.438 176.598 174.990 0.285 0.000 1.308 108 C CA 0.130 59.336 59.018 0.314 0.000 2.428 108 C CB 0.485 28.419 27.740 0.323 0.000 2.529 108 C HN 1.044 nan 8.230 nan 0.000 0.657 109 G N -0.646 108.296 108.800 0.236 0.000 2.940 109 G HA2 0.736 4.696 3.960 0.001 0.000 0.164 109 G HA3 0.736 4.696 3.960 0.001 0.000 0.164 109 G C -0.113 174.896 174.900 0.182 0.000 1.326 109 G CA 0.062 45.264 45.100 0.170 0.000 1.020 109 G HN 1.822 nan 8.290 nan 0.000 0.586 110 G N -2.504 106.395 108.800 0.164 0.000 2.697 110 G HA2 -0.077 3.884 3.960 0.001 0.000 0.686 110 G HA3 -0.077 3.884 3.960 0.001 0.000 0.686 110 G C 0.087 174.899 174.900 -0.147 0.000 1.179 110 G CA 0.312 45.533 45.100 0.203 0.000 0.765 110 G HN 0.865 nan 8.290 nan 0.000 0.649 111 H N 1.021 119.871 119.070 -0.366 0.000 2.518 111 H HA 0.041 4.598 4.556 0.001 0.000 0.289 111 H C 2.721 177.682 175.328 -0.611 0.000 1.051 111 H CA 2.553 58.071 56.048 -0.884 0.000 1.280 111 H CB 0.171 29.091 29.762 -1.402 0.000 1.380 111 H HN 0.809 nan 8.280 nan 0.000 0.566 112 G N 0.399 109.036 108.800 -0.271 0.000 2.442 112 G HA2 -0.322 3.638 3.960 0.001 0.000 0.219 112 G HA3 -0.322 3.638 3.960 0.001 0.000 0.219 112 G C 1.959 176.733 174.900 -0.210 0.000 1.141 112 G CA 0.795 45.794 45.100 -0.169 0.000 0.763 112 G HN 0.526 nan 8.290 nan 0.000 0.554 113 A N 0.745 123.323 122.820 -0.405 0.000 1.948 113 A HA -0.048 4.272 4.320 0.001 0.000 0.220 113 A C 2.401 179.805 177.584 -0.300 0.000 1.177 113 A CA 1.488 53.121 52.037 -0.674 0.000 0.636 113 A CB -0.409 18.310 19.000 -0.468 0.000 0.815 113 A HN 0.402 nan 8.150 nan 0.000 0.449 114 L N -2.372 118.713 121.223 -0.230 0.000 2.131 114 L HA -0.227 4.114 4.340 0.001 0.000 0.210 114 L C 2.487 179.216 176.870 -0.236 0.000 1.092 114 L CA 1.390 56.099 54.840 -0.218 0.000 0.759 114 L CB -0.580 41.273 42.059 -0.343 0.000 0.903 114 L HN 0.512 nan 8.230 nan 0.000 0.435 115 Y N 0.126 120.328 120.300 -0.164 0.000 2.206 115 Y HA -0.183 4.368 4.550 0.001 0.000 0.292 115 Y C 2.518 178.393 175.900 -0.041 0.000 1.123 115 Y CA 1.270 59.313 58.100 -0.093 0.000 1.142 115 Y CB -0.065 38.325 38.460 -0.117 0.000 1.006 115 Y HN 0.354 nan 8.280 nan 0.000 0.518 116 D N -2.119 118.333 120.400 0.086 0.000 2.423 116 D HA -0.066 4.575 4.640 0.001 0.000 0.212 116 D C 1.588 178.022 176.300 0.224 0.000 1.060 116 D CA 0.334 54.411 54.000 0.127 0.000 0.872 116 D CB -0.782 40.082 40.800 0.106 0.000 1.012 116 D HN 0.120 nan 8.370 nan 0.000 0.503 117 F N 1.680 121.633 119.950 0.004 0.000 2.134 117 F HA 0.116 4.643 4.527 0.001 0.000 0.299 117 F C -0.552 175.197 175.800 -0.085 0.000 1.097 117 F CA -0.106 57.876 58.000 -0.030 0.000 1.264 117 F CB -1.916 37.064 39.000 -0.034 0.000 1.001 117 F HN 0.078 nan 8.300 nan 0.000 0.479 118 P HA -0.156 nan 4.420 nan 0.000 0.217 118 P C 0.412 177.523 177.300 -0.315 0.000 1.148 118 P CA 1.861 64.837 63.100 -0.207 0.000 0.828 118 P CB -0.150 31.331 31.700 -0.365 0.000 0.783 119 H N -2.339 116.768 119.070 0.061 0.000 2.512 119 H HA 0.460 5.016 4.556 0.001 0.000 0.276 119 H C 0.270 175.611 175.328 0.022 0.000 1.126 119 H CA -0.520 55.543 56.048 0.025 0.000 1.060 119 H CB 0.201 29.982 29.762 0.030 0.000 1.646 119 H HN -0.024 nan 8.280 nan 0.000 0.571 120 A N 2.165 125.056 122.820 0.118 0.000 2.981 120 A HA 0.023 4.344 4.320 0.001 0.000 0.280 120 A C 1.724 179.307 177.584 -0.001 0.000 1.743 120 A CA -0.421 51.679 52.037 0.105 0.000 1.430 120 A CB -0.409 18.692 19.000 0.168 0.000 1.085 120 A HN 0.637 nan 8.150 nan 0.000 0.597 121 K N 0.173 120.535 120.400 -0.064 0.000 2.147 121 K HA -0.218 4.102 4.320 0.001 0.000 0.205 121 K C 0.993 177.464 176.600 -0.215 0.000 1.049 121 K CA 1.994 58.175 56.287 -0.176 0.000 0.936 121 K CB -0.395 31.962 32.500 -0.239 0.000 0.722 121 K HN 0.715 nan 8.250 nan 0.000 0.446 122 H N 0.892 119.963 119.070 0.002 0.000 2.363 122 H HA 0.069 4.626 4.556 0.001 0.000 0.301 122 H C 2.107 177.417 175.328 -0.030 0.000 1.074 122 H CA 1.526 57.572 56.048 -0.003 0.000 1.354 122 H CB -0.055 29.717 29.762 0.017 0.000 1.397 122 H HN -0.008 nan 8.280 nan 0.000 0.516 123 L N 0.409 121.669 121.223 0.062 0.000 2.046 123 L HA -0.235 4.106 4.340 0.001 0.000 0.208 123 L C 2.305 179.113 176.870 -0.104 0.000 1.077 123 L CA 1.387 56.197 54.840 -0.050 0.000 0.747 123 L CB -0.358 41.632 42.059 -0.116 0.000 0.896 123 L HN 0.362 nan 8.230 nan 0.000 0.432 124 Q N -0.504 119.225 119.800 -0.117 0.000 2.124 124 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 124 Q C 1.937 177.874 176.000 -0.105 0.000 0.977 124 Q CA 1.761 57.476 55.803 -0.146 0.000 0.850 124 Q CB -0.218 28.416 28.738 -0.174 0.000 0.901 124 Q HN 0.444 nan 8.270 nan 0.000 0.429 125 N N 0.804 119.463 118.700 -0.069 0.000 2.120 125 N HA -0.147 4.593 4.740 0.001 0.000 0.188 125 N C 1.495 177.010 175.510 0.007 0.000 1.024 125 N CA 1.168 54.203 53.050 -0.026 0.000 0.852 125 N CB -0.074 38.414 38.487 0.002 0.000 1.003 125 N HN 0.184 nan 8.380 nan 0.000 0.424 126 I N 0.169 120.742 120.570 0.005 0.000 2.179 126 I HA -0.256 3.915 4.170 0.001 0.000 0.242 126 I C 2.338 178.465 176.117 0.017 0.000 1.088 126 I CA 1.225 62.537 61.300 0.018 0.000 1.357 126 I CB -0.515 37.462 38.000 -0.038 0.000 1.051 126 I HN 0.238 nan 8.210 nan 0.000 0.409 127 A N 0.111 122.912 122.820 -0.032 0.000 1.902 127 A HA -0.262 4.058 4.320 0.001 0.000 0.217 127 A C 2.258 179.862 177.584 0.034 0.000 1.181 127 A CA 1.608 53.633 52.037 -0.020 0.000 0.623 127 A CB -0.640 18.302 19.000 -0.095 0.000 0.818 127 A HN 0.485 nan 8.150 nan 0.000 0.443 128 Q N -0.977 118.827 119.800 0.008 0.000 2.084 128 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 128 Q C 1.848 177.916 176.000 0.114 0.000 0.978 128 Q CA 1.717 57.548 55.803 0.047 0.000 0.844 128 Q CB -0.241 28.502 28.738 0.009 0.000 0.898 128 Q HN 0.813 nan 8.270 nan 0.000 0.426 129 D N 0.361 120.817 120.400 0.095 0.000 2.097 129 D HA -0.135 4.505 4.640 0.001 0.000 0.197 129 D C 1.702 178.082 176.300 0.133 0.000 0.984 129 D CA 0.932 54.999 54.000 0.111 0.000 0.826 129 D CB -0.003 40.863 40.800 0.111 0.000 0.973 129 D HN 0.142 nan 8.370 nan 0.000 0.460 130 I N -0.347 120.311 120.570 0.147 0.000 2.163 130 I HA -0.293 3.878 4.170 0.001 0.000 0.243 130 I C 1.986 178.201 176.117 0.165 0.000 1.085 130 I CA 1.144 62.542 61.300 0.163 0.000 1.347 130 I CB -0.378 37.722 38.000 0.167 0.000 1.044 130 I HN 0.182 nan 8.210 nan 0.000 0.408 131 Y N 1.520 121.849 120.300 0.048 0.000 2.200 131 Y HA -0.267 4.284 4.550 0.001 0.000 0.290 131 Y C 2.624 178.546 175.900 0.038 0.000 1.137 131 Y CA 1.777 59.900 58.100 0.039 0.000 1.163 131 Y CB -0.130 38.343 38.460 0.023 0.000 0.988 131 Y HN -0.001 nan 8.280 nan 0.000 0.518 132 K N 0.318 120.821 120.400 0.171 0.000 2.097 132 K HA -0.172 4.149 4.320 0.001 0.000 0.206 132 K C 1.863 178.475 176.600 0.019 0.000 1.049 132 K CA 1.362 57.703 56.287 0.089 0.000 0.933 132 K CB -0.149 32.414 32.500 0.106 0.000 0.717 132 K HN 0.265 nan 8.250 nan 0.000 0.442 133 R N -0.806 119.715 120.500 0.034 0.000 2.323 133 R HA 0.004 4.344 4.340 0.001 0.000 0.198 133 R C 0.729 177.015 176.300 -0.024 0.000 0.988 133 R CA 0.597 56.708 56.100 0.018 0.000 1.041 133 R CB 0.218 30.551 30.300 0.054 0.000 0.926 133 R HN 0.555 nan 8.270 nan 0.000 0.476 134 G N -0.346 108.401 108.800 -0.087 0.000 2.141 134 G HA2 -0.216 3.744 3.960 0.001 0.000 0.231 134 G HA3 -0.216 3.744 3.960 0.001 0.000 0.231 134 G C 0.370 175.204 174.900 -0.110 0.000 0.984 134 G CA -0.246 44.768 45.100 -0.144 0.000 0.660 134 G HN 0.543 nan 8.290 nan 0.000 0.525 135 G N -1.321 107.459 108.800 -0.034 0.000 2.510 135 G HA2 0.689 4.650 3.960 0.001 0.000 0.280 135 G HA3 0.689 4.650 3.960 0.001 0.000 0.280 135 G C -0.203 174.749 174.900 0.086 0.000 1.386 135 G CA 0.096 45.241 45.100 0.076 0.000 1.047 135 G HN 1.019 nan 8.290 nan 0.000 0.527 136 V N -0.072 119.949 119.914 0.179 0.000 2.680 136 V HA 0.501 4.622 4.120 0.001 0.000 0.309 136 V C -0.452 175.736 176.094 0.157 0.000 1.052 136 V CA -0.479 61.926 62.300 0.174 0.000 0.908 136 V CB 1.734 33.669 31.823 0.187 0.000 1.001 136 V HN 0.524 nan 8.190 nan 0.000 0.431 137 I N 2.898 123.550 120.570 0.137 0.000 2.418 137 I HA 0.680 4.850 4.170 0.001 0.000 0.287 137 I C 0.555 176.657 176.117 -0.026 0.000 1.008 137 I CA -0.250 61.071 61.300 0.036 0.000 1.104 137 I CB 1.921 39.922 38.000 0.000 0.000 1.264 137 I HN 0.742 nan 8.210 nan 0.000 0.438 138 G N 4.278 113.015 108.800 -0.104 0.000 2.420 138 G HA2 0.846 4.807 3.960 0.001 0.000 0.331 138 G HA3 0.846 4.807 3.960 0.001 0.000 0.331 138 G C -1.300 173.258 174.900 -0.571 0.000 1.168 138 G CA -0.631 44.334 45.100 -0.225 0.000 0.936 138 G HN 0.778 nan 8.290 nan 0.000 0.479 139 A N 0.601 123.115 122.820 -0.510 0.000 2.465 139 A HA 0.660 4.981 4.320 0.001 0.000 0.292 139 A C -1.391 176.022 177.584 -0.285 0.000 1.041 139 A CA -0.516 51.234 52.037 -0.478 0.000 0.718 139 A CB 1.892 20.743 19.000 -0.247 0.000 1.266 139 A HN 1.596 nan 8.150 nan 0.000 0.403 140 V N 3.247 123.030 119.914 -0.217 0.000 2.628 140 V HA 0.638 4.759 4.120 0.001 0.000 0.306 140 V C 0.932 177.043 176.094 0.028 0.000 1.045 140 V CA 0.829 63.128 62.300 -0.002 0.000 0.905 140 V CB 0.727 32.650 31.823 0.167 0.000 0.997 140 V HN 2.657 nan 8.190 nan 0.000 0.436 141 C N 4.794 124.107 119.300 0.023 0.000 5.815 141 C HA -0.281 4.180 4.460 0.001 0.000 0.324 141 C C 1.659 176.510 174.990 -0.232 0.000 2.404 141 C CA 1.822 60.808 59.018 -0.053 0.000 2.172 141 C CB -1.829 25.875 27.740 -0.060 0.000 3.235 141 C HN 1.145 nan 8.230 nan 0.000 0.309 142 H N 0.907 119.937 119.070 -0.067 0.000 2.575 142 H HA 0.304 4.861 4.556 0.001 0.000 0.267 142 H C 1.913 177.266 175.328 0.043 0.000 0.966 142 H CA 1.153 57.154 56.048 -0.078 0.000 1.165 142 H CB -0.275 29.337 29.762 -0.251 0.000 1.433 142 H HN 0.812 nan 8.280 nan 0.000 0.544 143 G N 2.023 110.925 108.800 0.169 0.000 2.503 143 G HA2 -0.231 3.729 3.960 0.001 0.000 0.221 143 G HA3 -0.231 3.729 3.960 0.001 0.000 0.221 143 G C -0.686 174.286 174.900 0.119 0.000 1.131 143 G CA 0.494 45.733 45.100 0.231 0.000 0.756 143 G HN 0.340 nan 8.290 nan 0.000 0.572 144 P HA 0.049 nan 4.420 nan 0.000 0.228 144 P C 1.887 179.201 177.300 0.024 0.000 1.151 144 P CA 1.186 64.290 63.100 0.006 0.000 0.770 144 P CB -0.055 31.657 31.700 0.020 0.000 0.786 145 A N -0.879 121.995 122.820 0.090 0.000 2.076 145 A HA -0.188 4.133 4.320 0.001 0.000 0.220 145 A C 2.083 179.701 177.584 0.056 0.000 1.160 145 A CA 1.261 53.349 52.037 0.084 0.000 0.653 145 A CB -1.286 17.790 19.000 0.126 0.000 0.801 145 A HN 0.185 nan 8.150 nan 0.000 0.455 146 M N -0.796 118.816 119.600 0.021 0.000 2.319 146 M HA 0.015 4.496 4.480 0.001 0.000 0.265 146 M C 1.642 177.857 176.300 -0.141 0.000 1.068 146 M CA 1.091 56.311 55.300 -0.133 0.000 1.118 146 M CB -0.203 32.139 32.600 -0.430 0.000 1.395 146 M HN 0.444 nan 8.290 nan 0.000 0.435 147 L N 0.114 121.269 121.223 -0.113 0.000 2.083 147 L HA -0.138 4.203 4.340 0.001 0.000 0.209 147 L C -0.733 176.084 176.870 -0.089 0.000 1.083 147 L CA 1.091 55.860 54.840 -0.118 0.000 0.752 147 L CB -2.108 39.893 42.059 -0.097 0.000 0.899 147 L HN 0.193 nan 8.230 nan 0.000 0.433 148 P HA -0.160 nan 4.420 nan 0.000 0.217 148 P C 1.343 178.652 177.300 0.015 0.000 1.148 148 P CA 1.695 64.783 63.100 -0.019 0.000 0.828 148 P CB -0.125 31.554 31.700 -0.035 0.000 0.783 149 G N -1.616 107.131 108.800 -0.089 0.000 2.985 149 G HA2 0.090 4.051 3.960 0.001 0.000 0.209 149 G HA3 0.090 4.051 3.960 0.001 0.000 0.209 149 G C 0.378 175.012 174.900 -0.443 0.000 1.165 149 G CA -0.110 44.853 45.100 -0.228 0.000 0.776 149 G HN 0.229 nan 8.290 nan 0.000 0.541 150 I N 1.221 121.633 120.570 -0.263 0.000 2.304 150 I HA 0.289 4.459 4.170 0.001 0.000 0.291 150 I C -0.225 175.829 176.117 -0.106 0.000 1.018 150 I CA -0.662 60.490 61.300 -0.247 0.000 1.260 150 I CB 0.813 38.686 38.000 -0.212 0.000 1.390 150 I HN 0.083 nan 8.210 nan 0.000 0.475 151 H N 3.571 122.580 119.070 -0.102 0.000 2.499 151 H HA 0.275 4.832 4.556 0.001 0.000 0.340 151 H C -0.617 174.678 175.328 -0.056 0.000 1.148 151 H CA -1.254 54.747 56.048 -0.078 0.000 1.215 151 H CB 1.646 31.384 29.762 -0.041 0.000 1.529 151 H HN 0.592 nan 8.280 nan 0.000 0.510 152 D N 1.126 121.583 120.400 0.095 0.000 2.425 152 D HA 0.034 4.674 4.640 0.001 0.000 0.274 152 D C 1.409 177.764 176.300 0.091 0.000 1.242 152 D CA -0.024 54.037 54.000 0.103 0.000 1.060 152 D CB -0.173 40.684 40.800 0.095 0.000 1.112 152 D HN 0.716 nan 8.370 nan 0.000 0.561 153 E N -0.839 119.411 120.200 0.083 0.000 2.204 153 E HA -0.195 4.156 4.350 0.001 0.000 0.195 153 E C 1.531 178.149 176.600 0.030 0.000 0.990 153 E CA 1.593 58.027 56.400 0.057 0.000 0.821 153 E CB -1.259 28.471 29.700 0.049 0.000 0.750 153 E HN 0.641 nan 8.360 nan 0.000 0.477 154 N N -1.219 117.489 118.700 0.014 0.000 2.336 154 N HA 0.335 5.076 4.740 0.001 0.000 0.189 154 N C 1.248 176.727 175.510 -0.052 0.000 1.113 154 N CA 0.276 53.317 53.050 -0.014 0.000 0.858 154 N CB 0.870 39.347 38.487 -0.017 0.000 0.970 154 N HN 0.507 nan 8.380 nan 0.000 0.471 155 G N 0.663 109.424 108.800 -0.064 0.000 2.159 155 G HA2 -0.239 3.721 3.960 0.001 0.000 0.256 155 G HA3 -0.239 3.721 3.960 0.001 0.000 0.256 155 G C -0.533 174.102 174.900 -0.442 0.000 0.977 155 G CA -0.069 44.913 45.100 -0.196 0.000 0.652 155 G HN 0.281 nan 8.290 nan 0.000 0.531 156 D N 0.409 120.658 120.400 -0.252 0.000 2.283 156 D HA 0.472 5.113 4.640 0.001 0.000 0.248 156 D C 0.750 176.953 176.300 -0.162 0.000 1.072 156 D CA 0.331 54.193 54.000 -0.230 0.000 0.929 156 D CB 1.441 42.179 40.800 -0.104 0.000 1.182 156 D HN 0.159 nan 8.370 nan 0.000 0.433 157 S N 0.020 115.675 115.700 -0.075 0.000 2.558 157 S HA -0.017 4.454 4.470 0.001 0.000 0.288 157 S C 1.696 176.270 174.600 -0.044 0.000 1.318 157 S CA -0.644 57.584 58.200 0.047 0.000 1.056 157 S CB 0.515 63.727 63.200 0.021 0.000 0.853 157 S HN 0.308 nan 8.310 nan 0.000 0.505 158 V N 4.611 124.449 119.914 -0.127 0.000 2.688 158 V HA -0.124 3.997 4.120 0.001 0.000 0.256 158 V C 1.565 177.564 176.094 -0.158 0.000 1.084 158 V CA 2.063 64.195 62.300 -0.279 0.000 1.103 158 V CB -1.350 30.021 31.823 -0.752 0.000 0.688 158 V HN 0.902 nan 8.190 nan 0.000 0.480 159 I N -2.173 118.337 120.570 -0.100 0.000 3.793 159 I HA 0.285 4.456 4.170 0.001 0.000 0.315 159 I C 1.145 177.249 176.117 -0.022 0.000 1.275 159 I CA -0.261 61.009 61.300 -0.049 0.000 1.214 159 I CB -0.364 37.612 38.000 -0.039 0.000 1.018 159 I HN 0.123 nan 8.210 nan 0.000 0.439 160 K N 2.834 123.219 120.400 -0.024 0.000 2.491 160 K HA -0.126 4.195 4.320 0.001 0.000 0.279 160 K C -0.037 176.562 176.600 -0.002 0.000 1.026 160 K CA 0.812 57.090 56.287 -0.015 0.000 1.070 160 K CB 0.170 32.657 32.500 -0.021 0.000 0.887 160 K HN 0.356 nan 8.250 nan 0.000 0.481 161 D N 1.611 122.011 120.400 0.001 0.000 3.059 161 D HA -0.175 4.466 4.640 0.001 0.000 0.220 161 D C -0.817 175.488 176.300 0.009 0.000 1.169 161 D CA 1.242 55.246 54.000 0.006 0.000 0.902 161 D CB -0.563 40.241 40.800 0.006 0.000 1.116 161 D HN 0.596 nan 8.370 nan 0.000 0.417 162 K N -0.036 120.370 120.400 0.009 0.000 2.156 162 K HA 0.459 4.780 4.320 0.001 0.000 0.250 162 K C 0.088 176.693 176.600 0.007 0.000 0.955 162 K CA -0.442 55.850 56.287 0.009 0.000 0.855 162 K CB 1.418 33.925 32.500 0.011 0.000 1.101 162 K HN -0.182 nan 8.250 nan 0.000 0.434 163 T N 1.974 116.527 114.554 -0.001 0.000 2.794 163 T HA 0.294 4.645 4.350 0.001 0.000 0.296 163 T C -0.238 174.452 174.700 -0.016 0.000 0.949 163 T CA -0.624 61.470 62.100 -0.011 0.000 1.101 163 T CB 0.473 69.325 68.868 -0.026 0.000 0.905 163 T HN 0.420 nan 8.240 nan 0.000 0.516 164 V N 0.976 120.887 119.914 -0.005 0.000 3.040 164 V HA 0.924 5.045 4.120 0.001 0.000 0.312 164 V C -0.217 175.866 176.094 -0.019 0.000 1.115 164 V CA -0.740 61.565 62.300 0.007 0.000 0.998 164 V CB 2.026 33.882 31.823 0.055 0.000 1.042 164 V HN 0.754 nan 8.190 nan 0.000 0.433 165 T N 0.497 115.055 114.554 0.007 0.000 2.762 165 T HA 0.994 5.345 4.350 0.001 0.000 0.272 165 T C -0.050 174.776 174.700 0.210 0.000 0.982 165 T CA 0.192 62.302 62.100 0.016 0.000 1.013 165 T CB 1.427 70.354 68.868 0.099 0.000 1.309 165 T HN 2.277 nan 8.240 nan 0.000 0.572 166 G N 0.171 109.147 108.800 0.294 0.000 2.324 166 G HA2 0.322 4.283 3.960 0.001 0.000 0.293 166 G HA3 0.322 4.283 3.960 0.001 0.000 0.293 166 G C -1.674 173.338 174.900 0.187 0.000 1.297 166 G CA -0.945 44.287 45.100 0.221 0.000 0.853 166 G HN 0.667 nan 8.290 nan 0.000 0.535 167 F N 2.430 122.275 119.950 -0.174 0.000 2.578 167 F HA 0.454 4.982 4.527 0.001 0.000 0.376 167 F C 1.704 177.417 175.800 -0.145 0.000 1.085 167 F CA 0.780 58.616 58.000 -0.273 0.000 1.260 167 F CB 0.823 39.412 39.000 -0.685 0.000 1.095 167 F HN 0.635 nan 8.300 nan 0.000 0.573 168 T N 1.515 115.731 114.554 -0.562 0.000 2.899 168 T HA 0.123 4.473 4.350 0.001 0.000 0.295 168 T C 1.175 175.761 174.700 -0.190 0.000 1.033 168 T CA -0.305 61.615 62.100 -0.301 0.000 1.084 168 T CB 1.204 69.843 68.868 -0.382 0.000 0.979 168 T HN 0.670 nan 8.240 nan 0.000 0.532 169 T N 1.015 115.510 114.554 -0.099 0.000 2.821 169 T HA -0.052 4.299 4.350 0.001 0.000 0.267 169 T C 1.868 176.557 174.700 -0.018 0.000 1.046 169 T CA 1.064 63.153 62.100 -0.019 0.000 1.139 169 T CB -0.256 68.590 68.868 -0.036 0.000 0.871 169 T HN 0.738 nan 8.240 nan 0.000 0.454 170 K N 0.848 121.201 120.400 -0.080 0.000 2.034 170 K HA -0.168 4.152 4.320 0.001 0.000 0.214 170 K C 2.522 179.070 176.600 -0.087 0.000 1.051 170 K CA 1.799 58.035 56.287 -0.085 0.000 0.931 170 K CB -0.696 31.721 32.500 -0.137 0.000 0.715 170 K HN 0.385 nan 8.250 nan 0.000 0.446 171 G N 1.189 109.833 108.800 -0.260 0.000 2.440 171 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 171 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 171 G C 1.225 176.310 174.900 0.309 0.000 1.154 171 G CA 0.719 45.688 45.100 -0.218 0.000 0.767 171 G HN 0.379 nan 8.290 nan 0.000 0.552 172 E N 0.518 120.943 120.200 0.375 0.000 2.118 172 E HA -0.093 4.257 4.350 0.001 0.000 0.195 172 E C 2.537 179.275 176.600 0.230 0.000 0.992 172 E CA 0.634 57.277 56.400 0.404 0.000 0.804 172 E CB -0.193 29.702 29.700 0.325 0.000 0.741 172 E HN 0.553 nan 8.360 nan 0.000 0.458 173 I N 0.484 121.151 120.570 0.161 0.000 2.233 173 I HA -0.210 3.961 4.170 0.001 0.000 0.243 173 I C 2.608 178.817 176.117 0.154 0.000 1.093 173 I CA 0.806 62.175 61.300 0.114 0.000 1.380 173 I CB -0.225 37.818 38.000 0.071 0.000 1.067 173 I HN 0.029 nan 8.210 nan 0.000 0.413 174 M N 0.572 120.293 119.600 0.201 0.000 2.117 174 M HA -0.173 4.308 4.480 0.001 0.000 0.262 174 M C 2.152 178.644 176.300 0.320 0.000 1.065 174 M CA 1.810 57.267 55.300 0.261 0.000 1.114 174 M CB -0.366 32.444 32.600 0.350 0.000 1.361 174 M HN 0.313 nan 8.290 nan 0.000 0.408 175 I N -2.449 118.367 120.570 0.410 0.000 3.684 175 I HA 0.077 4.248 4.170 0.001 0.000 0.304 175 I C -0.103 176.196 176.117 0.302 0.000 1.278 175 I CA 0.187 61.757 61.300 0.450 0.000 1.272 175 I CB -0.288 38.135 38.000 0.705 0.000 1.029 175 I HN 0.226 nan 8.210 nan 0.000 0.458 176 K N 0.879 121.391 120.400 0.188 0.000 3.167 176 K HA -0.123 4.198 4.320 0.001 0.000 0.272 176 K C 0.765 177.343 176.600 -0.037 0.000 1.137 176 K CA 0.653 56.989 56.287 0.082 0.000 0.800 176 K CB -2.008 30.549 32.500 0.096 0.000 1.253 176 K HN 0.586 nan 8.250 nan 0.000 0.497 177 V N -3.101 116.751 119.914 -0.103 0.000 3.578 177 V HA 0.123 4.244 4.120 0.001 0.000 0.290 177 V C 1.646 177.582 176.094 -0.263 0.000 1.376 177 V CA 0.518 62.587 62.300 -0.385 0.000 1.083 177 V CB 0.130 31.509 31.823 -0.741 0.000 0.911 177 V HN 0.269 nan 8.190 nan 0.000 0.433 178 I N 2.383 122.898 120.570 -0.091 0.000 2.286 178 I HA -0.142 4.029 4.170 0.001 0.000 0.248 178 I C 1.968 178.028 176.117 -0.096 0.000 1.115 178 I CA 1.876 63.145 61.300 -0.051 0.000 1.392 178 I CB -0.305 37.699 38.000 0.006 0.000 1.065 178 I HN 0.284 nan 8.210 nan 0.000 0.418 179 D N 0.326 120.659 120.400 -0.111 0.000 2.097 179 D HA -0.231 4.410 4.640 0.001 0.000 0.195 179 D C 2.125 178.330 176.300 -0.159 0.000 0.989 179 D CA 1.264 55.196 54.000 -0.113 0.000 0.827 179 D CB -0.281 40.462 40.800 -0.095 0.000 0.966 179 D HN 0.228 nan 8.370 nan 0.000 0.456 180 K N 0.433 120.691 120.400 -0.238 0.000 2.057 180 K HA -0.033 4.288 4.320 0.001 0.000 0.207 180 K C 2.085 178.564 176.600 -0.203 0.000 1.049 180 K CA 0.929 57.050 56.287 -0.276 0.000 0.931 180 K CB -0.279 31.906 32.500 -0.525 0.000 0.714 180 K HN 0.070 nan 8.250 nan 0.000 0.440 181 M N -0.052 119.438 119.600 -0.183 0.000 2.080 181 M HA -0.177 4.304 4.480 0.001 0.000 0.260 181 M C 2.227 178.430 176.300 -0.162 0.000 1.068 181 M CA 1.873 57.111 55.300 -0.105 0.000 1.109 181 M CB -0.244 32.332 32.600 -0.040 0.000 1.342 181 M HN 0.084 nan 8.290 nan 0.000 0.405 182 R N -0.221 120.189 120.500 -0.151 0.000 2.081 182 R HA -0.157 4.184 4.340 0.001 0.000 0.235 182 R C 2.175 178.318 176.300 -0.261 0.000 1.131 182 R CA 1.437 57.440 56.100 -0.163 0.000 0.960 182 R CB -0.443 29.794 30.300 -0.105 0.000 0.856 182 R HN 0.472 nan 8.270 nan 0.000 0.436 183 E N 0.790 120.845 120.200 -0.242 0.000 2.085 183 E HA -0.200 4.150 4.350 0.001 0.000 0.194 183 E C 0.485 176.808 176.600 -0.462 0.000 0.994 183 E CA 1.383 57.608 56.400 -0.291 0.000 0.801 183 E CB 0.098 29.692 29.700 -0.175 0.000 0.743 183 E HN 0.230 nan 8.360 nan 0.000 0.453 184 D N -0.398 119.810 120.400 -0.320 0.000 2.319 184 D HA -0.012 4.629 4.640 0.001 0.000 0.230 184 D C -0.453 175.696 176.300 -0.252 0.000 1.094 184 D CA 0.230 54.091 54.000 -0.232 0.000 0.856 184 D CB -0.015 40.779 40.800 -0.009 0.000 0.915 184 D HN 0.245 nan 8.370 nan 0.000 0.517 185 H N -0.671 118.324 119.070 -0.126 0.000 2.770 185 H HA -0.172 4.384 4.556 0.001 0.000 0.309 185 H C -0.093 175.053 175.328 -0.304 0.000 1.206 185 H CA 0.385 56.319 56.048 -0.189 0.000 1.147 185 H CB -2.247 27.449 29.762 -0.111 0.000 1.422 185 H HN 0.273 nan 8.280 nan 0.000 0.420 186 L N 1.108 122.171 121.223 -0.266 0.000 2.343 186 L HA 0.396 4.737 4.340 0.001 0.000 0.275 186 L C 1.208 177.874 176.870 -0.340 0.000 1.056 186 L CA -0.556 54.108 54.840 -0.295 0.000 0.804 186 L CB 1.186 43.057 42.059 -0.313 0.000 1.203 186 L HN 0.160 nan 8.230 nan 0.000 0.440 187 H N 0.158 119.191 119.070 -0.061 0.000 2.479 187 H HA 0.250 4.807 4.556 0.001 0.000 0.335 187 H C -0.126 175.183 175.328 -0.031 0.000 1.142 187 H CA -0.517 55.508 56.048 -0.039 0.000 1.234 187 H CB 1.882 31.620 29.762 -0.040 0.000 1.503 187 H HN 0.621 nan 8.280 nan 0.000 0.510 188 T N -0.470 114.137 114.554 0.087 0.000 2.860 188 T HA 0.049 4.400 4.350 0.001 0.000 0.299 188 T C 1.863 176.558 174.700 -0.009 0.000 1.045 188 T CA -0.794 61.332 62.100 0.043 0.000 1.071 188 T CB 0.617 69.480 68.868 -0.008 0.000 0.985 188 T HN 0.338 nan 8.240 nan 0.000 0.537 189 I N 1.476 122.021 120.570 -0.042 0.000 2.194 189 I HA -0.183 3.987 4.170 0.001 0.000 0.246 189 I C 2.920 178.859 176.117 -0.295 0.000 1.093 189 I CA 1.879 63.107 61.300 -0.120 0.000 1.355 189 I CB -2.179 35.757 38.000 -0.107 0.000 1.046 189 I HN 0.910 nan 8.210 nan 0.000 0.413 190 A N 0.484 122.968 122.820 -0.559 0.000 1.902 190 A HA -0.270 4.051 4.320 0.001 0.000 0.217 190 A C 2.142 179.572 177.584 -0.256 0.000 1.181 190 A CA 2.126 53.728 52.037 -0.725 0.000 0.623 190 A CB -0.767 17.746 19.000 -0.813 0.000 0.818 190 A HN 0.438 nan 8.150 nan 0.000 0.443 191 D N -0.639 119.669 120.400 -0.154 0.000 2.117 191 D HA -0.145 4.496 4.640 0.001 0.000 0.197 191 D C 1.977 178.224 176.300 -0.088 0.000 0.987 191 D CA 1.678 55.636 54.000 -0.070 0.000 0.829 191 D CB -0.244 40.562 40.800 0.009 0.000 0.961 191 D HN 0.456 nan 8.370 nan 0.000 0.460 192 M N -0.028 119.521 119.600 -0.085 0.000 2.117 192 M HA -0.121 4.359 4.480 0.001 0.000 0.262 192 M C 2.338 178.599 176.300 -0.065 0.000 1.065 192 M CA 1.622 56.867 55.300 -0.091 0.000 1.114 192 M CB -0.244 32.322 32.600 -0.056 0.000 1.361 192 M HN 0.113 nan 8.290 nan 0.000 0.408 193 A N -0.229 122.563 122.820 -0.046 0.000 1.902 193 A HA -0.250 4.071 4.320 0.001 0.000 0.217 193 A C 2.011 179.598 177.584 0.005 0.000 1.181 193 A CA 1.941 53.980 52.037 0.004 0.000 0.623 193 A CB -0.862 18.188 19.000 0.083 0.000 0.818 193 A HN 0.593 nan 8.150 nan 0.000 0.443 194 Q N -0.829 118.967 119.800 -0.006 0.000 2.084 194 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 194 Q C 1.948 177.935 176.000 -0.023 0.000 0.978 194 Q CA 2.057 57.859 55.803 -0.002 0.000 0.844 194 Q CB -0.309 28.427 28.738 -0.004 0.000 0.898 194 Q HN 0.574 nan 8.270 nan 0.000 0.426 195 T N 0.370 114.894 114.554 -0.049 0.000 2.833 195 T HA -0.079 4.272 4.350 0.001 0.000 0.269 195 T C 1.467 176.138 174.700 -0.047 0.000 1.054 195 T CA 1.122 63.185 62.100 -0.062 0.000 1.135 195 T CB -0.213 68.589 68.868 -0.110 0.000 0.869 195 T HN 0.424 nan 8.240 nan 0.000 0.466 196 A N 1.176 123.973 122.820 -0.038 0.000 2.259 196 A HA 0.143 4.464 4.320 0.001 0.000 0.208 196 A C 0.876 178.447 177.584 -0.022 0.000 1.201 196 A CA -0.066 51.954 52.037 -0.028 0.000 0.824 196 A CB -0.337 18.650 19.000 -0.022 0.000 0.838 196 A HN 0.477 nan 8.150 nan 0.000 0.485 197 N N -1.901 116.789 118.700 -0.017 0.000 2.741 197 N HA -0.176 4.565 4.740 0.001 0.000 0.250 197 N C 0.238 175.748 175.510 0.001 0.000 1.115 197 N CA 0.967 54.011 53.050 -0.009 0.000 0.724 197 N CB -1.634 36.843 38.487 -0.016 0.000 1.090 197 N HN 0.781 nan 8.380 nan 0.000 0.558 198 A N 0.099 122.925 122.820 0.010 0.000 2.252 198 A HA 0.564 4.885 4.320 0.001 0.000 0.305 198 A C 0.300 177.909 177.584 0.043 0.000 1.097 198 A CA -0.303 51.748 52.037 0.023 0.000 0.849 198 A CB 0.750 19.768 19.000 0.030 0.000 1.142 198 A HN 0.092 nan 8.150 nan 0.000 0.499 199 E N 0.748 120.975 120.200 0.045 0.000 2.092 199 E HA 0.227 4.578 4.350 0.001 0.000 0.271 199 E C -1.532 175.115 176.600 0.078 0.000 0.919 199 E CA -0.217 56.215 56.400 0.054 0.000 0.760 199 E CB 0.944 30.658 29.700 0.023 0.000 1.106 199 E HN 0.504 nan 8.360 nan 0.000 0.408 200 Y N 2.712 123.014 120.300 0.004 0.000 2.335 200 Y HA 0.274 4.824 4.550 0.001 0.000 0.331 200 Y C -0.644 175.268 175.900 0.021 0.000 1.094 200 Y CA -0.425 57.680 58.100 0.009 0.000 1.253 200 Y CB 0.754 39.213 38.460 -0.002 0.000 1.203 200 Y HN 0.190 nan 8.280 nan 0.000 0.508 201 V N 9.518 128.990 119.914 -0.736 0.000 2.443 201 V HA 0.370 4.491 4.120 0.001 0.000 0.293 201 V C -2.259 173.388 176.094 -0.745 0.000 1.021 201 V CA -1.856 60.137 62.300 -0.513 0.000 0.848 201 V CB 1.473 33.227 31.823 -0.115 0.000 0.998 201 V HN 0.720 nan 8.190 nan 0.000 0.424 202 P HA 0.377 nan 4.420 nan 0.000 0.279 202 P C -2.717 174.124 177.300 -0.765 0.000 1.252 202 P CA -1.913 60.882 63.100 -0.509 0.000 0.811 202 P CB 0.636 32.209 31.700 -0.211 0.000 1.035 203 P HA 0.059 nan 4.420 nan 0.000 0.272 203 P C 1.152 178.024 177.300 -0.715 0.000 1.240 203 P CA 0.218 62.443 63.100 -1.457 0.000 0.791 203 P CB 0.102 31.282 31.700 -0.867 0.000 0.978 204 E N 1.335 121.214 120.200 -0.535 0.000 2.085 204 E HA -0.153 4.198 4.350 0.001 0.000 0.194 204 E C 0.581 177.054 176.600 -0.211 0.000 0.994 204 E CA 1.566 57.803 56.400 -0.272 0.000 0.801 204 E CB -0.480 29.126 29.700 -0.157 0.000 0.743 204 E HN 0.581 nan 8.360 nan 0.000 0.453 205 D N -1.772 118.505 120.400 -0.204 0.000 2.575 205 D HA 0.308 4.948 4.640 0.001 0.000 0.236 205 D C -2.040 174.106 176.300 -0.256 0.000 1.075 205 D CA -1.655 52.251 54.000 -0.155 0.000 0.860 205 D CB 2.030 42.814 40.800 -0.027 0.000 1.475 205 D HN -0.159 nan 8.370 nan 0.000 0.474 206 P HA -0.039 nan 4.420 nan 0.000 0.222 206 P C 0.790 177.536 177.300 -0.924 0.000 1.147 206 P CA 0.859 63.457 63.100 -0.838 0.000 0.790 206 P CB 0.341 31.233 31.700 -1.347 0.000 0.780 207 W N -0.444 120.833 121.300 -0.037 0.000 3.239 207 W HA 0.181 4.841 4.660 0.001 0.000 0.348 207 W C -0.418 176.132 176.519 0.052 0.000 1.183 207 W CA -0.243 57.129 57.345 0.045 0.000 1.819 207 W CB -0.196 29.328 29.460 0.107 0.000 1.091 207 W HN -0.017 nan 8.180 nan 0.000 0.629 208 D N 1.145 121.603 120.400 0.096 0.000 2.424 208 D HA -0.040 4.601 4.640 0.001 0.000 0.244 208 D C 0.097 176.493 176.300 0.160 0.000 1.134 208 D CA 0.581 54.647 54.000 0.110 0.000 0.881 208 D CB 0.996 41.816 40.800 0.034 0.000 1.191 208 D HN -0.212 nan 8.370 nan 0.000 0.445 209 D N 1.641 122.148 120.400 0.178 0.000 2.426 209 D HA 0.018 4.659 4.640 0.001 0.000 0.261 209 D C -1.185 175.260 176.300 0.243 0.000 1.245 209 D CA 0.306 54.416 54.000 0.183 0.000 0.917 209 D CB -0.428 40.454 40.800 0.138 0.000 1.123 209 D HN 0.167 nan 8.370 nan 0.000 0.508 210 F N 4.224 124.188 119.950 0.023 0.000 2.689 210 F HA 0.310 4.837 4.527 0.001 0.000 0.332 210 F C -1.360 174.436 175.800 -0.007 0.000 1.209 210 F CA -0.828 57.168 58.000 -0.008 0.000 1.028 210 F CB 0.809 39.785 39.000 -0.041 0.000 1.291 210 F HN 0.314 nan 8.300 nan 0.000 0.500 211 C N 4.683 123.755 119.300 -0.380 0.000 2.707 211 C HA 0.763 5.224 4.460 0.001 0.000 0.313 211 C C -1.031 173.716 174.990 -0.405 0.000 1.209 211 C CA -0.977 57.883 59.018 -0.264 0.000 1.635 211 C CB 2.059 29.732 27.740 -0.111 0.000 2.206 211 C HN 0.628 nan 8.230 nan 0.000 0.485 212 K N 1.571 121.824 120.400 -0.245 0.000 2.378 212 K HA 0.711 5.031 4.320 0.001 0.000 0.252 212 K C -1.367 175.171 176.600 -0.104 0.000 0.931 212 K CA -0.470 55.693 56.287 -0.206 0.000 0.794 212 K CB 2.094 34.488 32.500 -0.176 0.000 1.181 212 K HN 0.466 nan 8.250 nan 0.000 0.425 213 V N 2.416 122.280 119.914 -0.083 0.000 2.409 213 V HA 0.287 4.407 4.120 0.001 0.000 0.291 213 V C -0.731 175.347 176.094 -0.026 0.000 1.020 213 V CA -0.681 61.596 62.300 -0.038 0.000 0.848 213 V CB 1.663 33.471 31.823 -0.026 0.000 0.990 213 V HN 0.615 nan 8.190 nan 0.000 0.430 214 D N 3.700 124.099 120.400 -0.003 0.000 2.358 214 D HA 0.521 5.162 4.640 0.001 0.000 0.253 214 D C 0.637 176.958 176.300 0.036 0.000 1.288 214 D CA 0.931 54.935 54.000 0.008 0.000 0.950 214 D CB 1.572 42.375 40.800 0.004 0.000 1.197 214 D HN 0.762 nan 8.370 nan 0.000 0.550 215 G N 4.663 113.482 108.800 0.031 0.000 2.596 215 G HA2 -0.350 3.611 3.960 0.001 0.000 0.304 215 G HA3 -0.350 3.611 3.960 0.001 0.000 0.304 215 G C 0.653 175.587 174.900 0.056 0.000 1.189 215 G CA 0.259 45.384 45.100 0.042 0.000 0.986 215 G HN 0.571 nan 8.290 nan 0.000 0.548 216 R N 0.023 120.584 120.500 0.101 0.000 2.552 216 R HA 0.377 4.718 4.340 0.001 0.000 0.314 216 R C -0.082 176.335 176.300 0.194 0.000 1.041 216 R CA -0.270 55.901 56.100 0.119 0.000 1.076 216 R CB 0.395 30.711 30.300 0.027 0.000 1.290 216 R HN 0.290 nan 8.270 nan 0.000 0.563 217 I N 1.537 122.193 120.570 0.143 0.000 2.362 217 I HA 0.288 4.458 4.170 0.001 0.000 0.289 217 I C -0.205 175.929 176.117 0.029 0.000 0.994 217 I CA -0.947 60.399 61.300 0.076 0.000 1.158 217 I CB 1.728 39.750 38.000 0.038 0.000 1.315 217 I HN -0.244 nan 8.210 nan 0.000 0.451 218 V N 5.839 125.757 119.914 0.006 0.000 2.495 218 V HA 0.675 4.796 4.120 0.001 0.000 0.298 218 V C 0.190 176.259 176.094 -0.041 0.000 1.031 218 V CA -0.440 61.856 62.300 -0.007 0.000 0.871 218 V CB 2.140 33.977 31.823 0.024 0.000 0.988 218 V HN 0.904 nan 8.190 nan 0.000 0.432 219 T N 1.021 115.552 114.554 -0.038 0.000 2.906 219 T HA 0.896 5.246 4.350 0.001 0.000 0.295 219 T C -0.173 174.521 174.700 -0.011 0.000 1.075 219 T CA -0.558 61.521 62.100 -0.036 0.000 1.005 219 T CB 2.175 71.034 68.868 -0.016 0.000 1.136 219 T HN 1.017 nan 8.240 nan 0.000 0.498 220 G N -0.951 107.864 108.800 0.024 0.000 2.574 220 G HA2 0.649 4.610 3.960 0.001 0.000 0.299 220 G HA3 0.649 4.610 3.960 0.001 0.000 0.299 220 G C 0.397 175.359 174.900 0.103 0.000 1.298 220 G CA -0.494 44.649 45.100 0.072 0.000 0.952 220 G HN 1.016 nan 8.290 nan 0.000 0.477 221 A N 0.274 123.180 122.820 0.145 0.000 2.095 221 A HA 0.427 4.748 4.320 0.001 0.000 0.212 221 A C 0.875 178.522 177.584 0.106 0.000 1.162 221 A CA 1.412 53.522 52.037 0.120 0.000 0.753 221 A CB -0.386 18.684 19.000 0.117 0.000 0.840 221 A HN 1.215 nan 8.150 nan 0.000 0.468 222 N N -4.362 114.426 118.700 0.148 0.000 3.465 222 N HA 0.224 4.964 4.740 0.001 0.000 0.244 222 N C -3.123 172.490 175.510 0.171 0.000 1.454 222 N CA -1.087 52.091 53.050 0.213 0.000 0.865 222 N CB 0.111 38.724 38.487 0.210 0.000 1.439 222 N HN -0.293 nan 8.380 nan 0.000 0.480 223 P HA -0.114 nan 4.420 nan 0.000 0.216 223 P C 0.604 178.051 177.300 0.245 0.000 1.150 223 P CA 1.703 64.869 63.100 0.110 0.000 0.837 223 P CB 0.139 31.858 31.700 0.033 0.000 0.786 224 Q N -1.206 118.765 119.800 0.286 0.000 2.500 224 Q HA 0.009 4.349 4.340 0.001 0.000 0.213 224 Q C 1.620 177.747 176.000 0.211 0.000 0.974 224 Q CA 1.073 57.033 55.803 0.261 0.000 0.918 224 Q CB -0.724 28.175 28.738 0.270 0.000 0.980 224 Q HN 0.192 nan 8.270 nan 0.000 0.505 225 S N -0.478 115.344 115.700 0.203 0.000 2.540 225 S HA 0.256 4.727 4.470 0.001 0.000 0.218 225 S C 1.682 176.391 174.600 0.183 0.000 0.977 225 S CA 0.241 58.545 58.200 0.173 0.000 0.918 225 S CB 0.321 63.620 63.200 0.165 0.000 0.806 225 S HN 0.473 nan 8.310 nan 0.000 0.496 226 A N 1.956 124.908 122.820 0.221 0.000 1.877 226 A HA -0.103 4.218 4.320 0.001 0.000 0.216 226 A C 2.259 179.951 177.584 0.180 0.000 1.186 226 A CA 2.080 54.270 52.037 0.255 0.000 0.620 226 A CB -1.355 17.802 19.000 0.263 0.000 0.822 226 A HN 0.416 nan 8.150 nan 0.000 0.443 227 T N 0.652 115.291 114.554 0.142 0.000 2.684 227 T HA -0.138 4.213 4.350 0.001 0.000 0.267 227 T C 1.871 176.586 174.700 0.026 0.000 1.036 227 T CA 1.569 63.689 62.100 0.033 0.000 1.148 227 T CB -0.398 68.444 68.868 -0.044 0.000 0.863 227 T HN 0.471 nan 8.240 nan 0.000 0.436 228 N N 0.533 119.266 118.700 0.055 0.000 2.244 228 N HA -0.039 4.702 4.740 0.001 0.000 0.183 228 N C 2.014 177.567 175.510 0.072 0.000 1.016 228 N CA 1.047 54.126 53.050 0.047 0.000 0.866 228 N CB -0.483 38.029 38.487 0.041 0.000 0.980 228 N HN 0.384 nan 8.380 nan 0.000 0.430 229 T N 0.855 115.487 114.554 0.131 0.000 2.746 229 T HA -0.069 4.282 4.350 0.001 0.000 0.267 229 T C 1.986 176.853 174.700 0.279 0.000 1.039 229 T CA 1.374 63.594 62.100 0.201 0.000 1.142 229 T CB -0.247 68.790 68.868 0.281 0.000 0.866 229 T HN 0.306 nan 8.240 nan 0.000 0.444 230 A N 1.772 124.712 122.820 0.201 0.000 1.898 230 A HA -0.075 4.246 4.320 0.001 0.000 0.216 230 A C 2.399 179.975 177.584 -0.015 0.000 1.181 230 A CA 1.246 53.275 52.037 -0.013 0.000 0.620 230 A CB -0.479 18.289 19.000 -0.385 0.000 0.819 230 A HN 0.387 nan 8.150 nan 0.000 0.442 231 R N -0.348 120.147 120.500 -0.008 0.000 2.083 231 R HA -0.141 4.200 4.340 0.001 0.000 0.237 231 R C 1.655 177.973 176.300 0.031 0.000 1.137 231 R CA 1.587 57.688 56.100 0.001 0.000 0.951 231 R CB -0.443 29.858 30.300 0.000 0.000 0.851 231 R HN 0.450 nan 8.270 nan 0.000 0.434 232 D N -0.390 120.037 120.400 0.044 0.000 2.117 232 D HA -0.101 4.540 4.640 0.001 0.000 0.197 232 D C 1.811 178.151 176.300 0.067 0.000 0.987 232 D CA 1.438 55.466 54.000 0.046 0.000 0.829 232 D CB -0.307 40.511 40.800 0.031 0.000 0.961 232 D HN 0.166 nan 8.370 nan 0.000 0.460 233 T N 0.842 115.449 114.554 0.089 0.000 2.746 233 T HA -0.094 4.257 4.350 0.001 0.000 0.267 233 T C 2.211 176.970 174.700 0.098 0.000 1.039 233 T CA 0.663 62.824 62.100 0.101 0.000 1.142 233 T CB -0.219 68.740 68.868 0.152 0.000 0.866 233 T HN 0.168 nan 8.240 nan 0.000 0.444 234 I N 0.683 121.284 120.570 0.052 0.000 2.226 234 I HA -0.180 3.991 4.170 0.001 0.000 0.245 234 I C 2.537 178.770 176.117 0.194 0.000 1.100 234 I CA 1.322 62.682 61.300 0.100 0.000 1.374 234 I CB -0.293 37.731 38.000 0.040 0.000 1.057 234 I HN 0.196 nan 8.210 nan 0.000 0.413 235 K N 0.345 120.819 120.400 0.123 0.000 2.057 235 K HA -0.141 4.180 4.320 0.001 0.000 0.207 235 K C 2.082 178.750 176.600 0.113 0.000 1.049 235 K CA 1.341 57.691 56.287 0.106 0.000 0.931 235 K CB -0.254 32.283 32.500 0.062 0.000 0.714 235 K HN 0.145 nan 8.250 nan 0.000 0.440 236 V N 0.688 120.669 119.914 0.113 0.000 2.295 236 V HA -0.283 3.837 4.120 0.001 0.000 0.246 236 V C 2.063 178.233 176.094 0.127 0.000 1.049 236 V CA 1.801 64.159 62.300 0.098 0.000 1.024 236 V CB -0.604 31.272 31.823 0.088 0.000 0.648 236 V HN 0.285 nan 8.190 nan 0.000 0.447 237 Y N 1.357 121.706 120.300 0.082 0.000 2.128 237 Y HA -0.253 4.297 4.550 0.001 0.000 0.284 237 Y C 2.661 178.621 175.900 0.100 0.000 1.154 237 Y CA 2.127 60.298 58.100 0.118 0.000 1.149 237 Y CB -0.165 38.430 38.460 0.225 0.000 0.976 237 Y HN 0.262 nan 8.280 nan 0.000 0.505 238 E N -0.186 120.164 120.200 0.250 0.000 2.118 238 E HA -0.176 4.175 4.350 0.001 0.000 0.195 238 E C 2.436 179.027 176.600 -0.014 0.000 0.992 238 E CA 1.149 57.623 56.400 0.122 0.000 0.804 238 E CB -0.861 28.936 29.700 0.162 0.000 0.741 238 E HN 0.660 nan 8.360 nan 0.000 0.458 239 G N 1.182 109.980 108.800 -0.003 0.000 2.422 239 G HA2 -0.201 3.760 3.960 0.001 0.000 0.218 239 G HA3 -0.201 3.760 3.960 0.001 0.000 0.218 239 G C 1.744 176.598 174.900 -0.076 0.000 1.146 239 G CA 0.499 45.581 45.100 -0.030 0.000 0.769 239 G HN 0.179 nan 8.290 nan 0.000 0.547 240 I N 0.991 121.487 120.570 -0.123 0.000 2.233 240 I HA -0.126 4.045 4.170 0.001 0.000 0.243 240 I C 2.839 178.836 176.117 -0.199 0.000 1.093 240 I CA 1.055 62.260 61.300 -0.158 0.000 1.380 240 I CB -0.177 37.715 38.000 -0.179 0.000 1.067 240 I HN 0.159 nan 8.210 nan 0.000 0.413 241 V N -1.870 117.860 119.914 -0.306 0.000 2.970 241 V HA -0.016 4.104 4.120 0.001 0.000 0.260 241 V C 1.421 177.432 176.094 -0.140 0.000 1.100 241 V CA 1.451 63.593 62.300 -0.264 0.000 1.122 241 V CB -0.819 30.778 31.823 -0.376 0.000 0.721 241 V HN 0.412 nan 8.190 nan 0.000 0.483 242 N N 0.493 119.128 118.700 -0.107 0.000 2.270 242 N HA 0.161 4.901 4.740 0.001 0.000 0.198 242 N C 0.575 176.052 175.510 -0.054 0.000 1.117 242 N CA 0.049 53.061 53.050 -0.064 0.000 0.845 242 N CB 0.389 38.851 38.487 -0.042 0.000 0.980 242 N HN 0.699 nan 8.380 nan 0.000 0.486 243 E N 0.000 120.161 120.200 -0.065 0.000 2.725 243 E HA 0.000 4.351 4.350 0.001 0.000 0.291 243 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 243 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440