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 1k55_1_D DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFK DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIGG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.603 174.600 0.006 0.000 1.055 21 S CA 0.000 58.202 58.200 0.002 0.000 1.107 21 S CB 0.000 63.201 63.200 0.002 0.000 0.593 22 I N 4.269 124.845 120.570 0.009 0.000 2.648 22 I HA 0.418 4.562 4.170 -0.044 0.000 0.284 22 I C 0.097 176.213 176.117 -0.001 0.000 1.153 22 I CA 0.930 62.238 61.300 0.014 0.000 1.426 22 I CB 1.188 39.203 38.000 0.024 0.000 1.381 22 I HN 0.579 nan 8.210 nan 0.000 0.571 23 T N 2.858 117.404 114.554 -0.015 0.000 2.908 23 T HA 0.405 4.729 4.350 -0.044 0.000 0.290 23 T C -0.544 174.114 174.700 -0.070 0.000 1.034 23 T CA -0.879 61.196 62.100 -0.042 0.000 1.010 23 T CB 1.638 70.473 68.868 -0.055 0.000 1.068 23 T HN 0.673 nan 8.240 nan 0.000 0.481 24 E N 1.431 121.585 120.200 -0.077 0.000 2.227 24 E HA 0.210 4.534 4.350 -0.044 0.000 0.282 24 E C -0.652 175.843 176.600 -0.176 0.000 1.015 24 E CA -0.658 55.685 56.400 -0.094 0.000 0.823 24 E CB 0.556 30.225 29.700 -0.053 0.000 1.081 24 E HN 0.580 nan 8.360 nan 0.000 0.396 25 N N 3.252 121.781 118.700 -0.284 0.000 2.558 25 N HA 0.032 4.746 4.740 -0.044 0.000 0.242 25 N C 0.549 175.924 175.510 -0.225 0.000 0.979 25 N CA -0.063 52.721 53.050 -0.443 0.000 0.931 25 N CB 1.252 39.039 38.487 -1.167 0.000 1.122 25 N HN 0.604 nan 8.380 nan 0.000 0.508 26 T N -0.280 114.207 114.554 -0.111 0.000 2.788 26 T HA -0.193 4.130 4.350 -0.044 0.000 0.268 26 T C 1.903 176.641 174.700 0.063 0.000 1.044 26 T CA 1.708 63.802 62.100 -0.009 0.000 1.139 26 T CB -0.348 68.517 68.868 -0.005 0.000 0.867 26 T HN 0.417 nan 8.240 nan 0.000 0.454 27 S N 0.182 115.908 115.700 0.044 0.000 2.419 27 S HA -0.127 4.317 4.470 -0.044 0.000 0.235 27 S C 1.561 176.367 174.600 0.344 0.000 1.019 27 S CA 0.673 58.964 58.200 0.152 0.000 0.982 27 S CB -1.061 62.220 63.200 0.135 0.000 0.789 27 S HN 0.679 nan 8.310 nan 0.000 0.490 28 W N 2.720 124.105 121.300 0.142 0.000 2.961 28 W HA 0.310 4.944 4.660 -0.042 0.000 0.240 28 W C 1.530 178.237 176.519 0.314 0.000 1.305 28 W CA -0.863 56.611 57.345 0.215 0.000 1.465 28 W CB -1.272 28.349 29.460 0.269 0.000 1.135 28 W HN 0.435 nan 8.180 nan 0.000 0.688 29 N N 0.530 119.490 118.700 0.433 0.000 2.515 29 N HA -0.106 4.608 4.740 -0.044 0.000 0.185 29 N C 1.721 177.451 175.510 0.366 0.000 1.109 29 N CA 0.534 53.820 53.050 0.394 0.000 0.903 29 N CB -0.095 38.504 38.487 0.187 0.000 0.969 29 N HN 0.333 nan 8.380 nan 0.000 0.450 30 K N 1.594 122.158 120.400 0.274 0.000 2.020 30 K HA -0.155 4.139 4.320 -0.044 0.000 0.212 30 K C 1.216 177.884 176.600 0.113 0.000 1.050 30 K CA 1.262 57.645 56.287 0.161 0.000 0.929 30 K CB 0.232 32.805 32.500 0.121 0.000 0.714 30 K HN 0.014 nan 8.250 nan 0.000 0.443 31 E N -0.156 120.076 120.200 0.054 0.000 2.216 31 E HA -0.103 4.221 4.350 -0.044 0.000 0.192 31 E C 1.963 178.512 176.600 -0.083 0.000 0.988 31 E CA 0.791 57.139 56.400 -0.087 0.000 0.834 31 E CB -0.204 29.349 29.700 -0.244 0.000 0.772 31 E HN 0.342 nan 8.360 nan 0.000 0.479 32 F N 1.551 121.534 119.950 0.055 0.000 2.102 32 F HA -0.161 4.338 4.527 -0.047 0.000 0.298 32 F C 2.680 178.503 175.800 0.038 0.000 1.105 32 F CA 1.144 59.179 58.000 0.058 0.000 1.239 32 F CB -0.499 38.547 39.000 0.076 0.000 0.991 32 F HN -0.088 nan 8.300 nan 0.000 0.474 33 S N -0.057 115.784 115.700 0.236 0.000 2.356 33 S HA -0.174 4.270 4.470 -0.044 0.000 0.223 33 S C 2.345 176.993 174.600 0.080 0.000 1.032 33 S CA 1.038 59.319 58.200 0.135 0.000 1.005 33 S CB -0.710 62.559 63.200 0.114 0.000 0.867 33 S HN 0.365 nan 8.310 nan 0.000 0.449 34 A N 1.440 124.295 122.820 0.058 0.000 1.933 34 A HA -0.103 4.191 4.320 -0.044 0.000 0.218 34 A C 1.826 179.415 177.584 0.008 0.000 1.175 34 A CA 1.250 53.299 52.037 0.021 0.000 0.628 34 A CB -0.255 18.744 19.000 -0.002 0.000 0.814 34 A HN 0.373 nan 8.150 nan 0.000 0.444 35 E N -1.268 118.937 120.200 0.008 0.000 2.474 35 E HA 0.346 4.670 4.350 -0.044 0.000 0.195 35 E C 0.666 177.281 176.600 0.025 0.000 1.039 35 E CA 0.581 56.980 56.400 -0.003 0.000 0.881 35 E CB -0.107 29.572 29.700 -0.036 0.000 0.970 35 E HN 0.815 nan 8.360 nan 0.000 0.486 36 A N 0.882 123.732 122.820 0.051 0.000 2.667 36 A HA -0.168 4.126 4.320 -0.044 0.000 0.298 36 A C 0.479 178.106 177.584 0.070 0.000 1.483 36 A CA 0.798 52.869 52.037 0.057 0.000 0.738 36 A CB -2.473 16.548 19.000 0.035 0.000 1.067 36 A HN 0.242 nan 8.150 nan 0.000 0.451 37 V N -2.599 117.384 119.914 0.116 0.000 2.914 37 V HA 0.858 4.952 4.120 -0.044 0.000 0.314 37 V C -0.248 175.960 176.094 0.189 0.000 1.084 37 V CA -1.500 60.881 62.300 0.136 0.000 0.963 37 V CB 2.185 34.093 31.823 0.143 0.000 1.025 37 V HN 0.420 nan 8.190 nan 0.000 0.432 38 N N 1.859 120.625 118.700 0.110 0.000 2.421 38 N HA 0.830 5.544 4.740 -0.044 0.000 0.285 38 N C 0.057 175.559 175.510 -0.012 0.000 1.027 38 N CA 0.437 53.505 53.050 0.030 0.000 0.918 38 N CB 1.922 40.405 38.487 -0.006 0.000 1.152 38 N HN 1.339 nan 8.380 nan 0.000 0.485 39 G N -0.618 108.078 108.800 -0.173 0.000 2.495 39 G HA2 0.471 4.405 3.960 -0.044 0.000 0.294 39 G HA3 0.471 4.405 3.960 -0.044 0.000 0.294 39 G C -1.888 172.666 174.900 -0.576 0.000 1.397 39 G CA -0.345 44.589 45.100 -0.276 0.000 0.790 39 G HN 0.396 nan 8.290 nan 0.000 0.486 40 V N -0.299 119.355 119.914 -0.434 0.000 2.971 40 V HA 0.850 4.943 4.120 -0.044 0.000 0.309 40 V C -1.842 174.332 176.094 0.133 0.000 1.130 40 V CA -0.985 61.187 62.300 -0.213 0.000 0.964 40 V CB 1.935 33.685 31.823 -0.120 0.000 1.029 40 V HN 0.954 nan 8.190 nan 0.000 0.427 41 F N 5.302 125.397 119.950 0.242 0.000 2.529 41 F HA 0.802 5.301 4.527 -0.048 0.000 0.320 41 F C -0.917 175.106 175.800 0.372 0.000 1.118 41 F CA -0.564 57.681 58.000 0.410 0.000 0.915 41 F CB 2.038 41.334 39.000 0.494 0.000 1.161 41 F HN 0.372 nan 8.300 nan 0.000 0.445 42 V N 6.811 126.636 119.914 -0.149 0.000 2.540 42 V HA 0.545 4.639 4.120 -0.044 0.000 0.302 42 V C -1.189 174.689 176.094 -0.360 0.000 1.035 42 V CA -0.730 61.517 62.300 -0.088 0.000 0.873 42 V CB 1.655 33.513 31.823 0.058 0.000 0.992 42 V HN 0.613 nan 8.190 nan 0.000 0.428 43 L N 5.705 126.866 121.223 -0.104 0.000 2.436 43 L HA 0.814 5.128 4.340 -0.044 0.000 0.268 43 L C -0.960 176.035 176.870 0.208 0.000 0.974 43 L CA 0.135 54.969 54.840 -0.009 0.000 0.826 43 L CB 1.719 43.796 42.059 0.029 0.000 1.291 43 L HN 0.793 nan 8.230 nan 0.000 0.406 44 c N 3.787 122.534 118.600 0.244 0.000 2.431 44 c HA 0.531 5.075 4.570 -0.044 0.000 0.321 44 c C -0.313 173.909 174.090 0.221 0.000 1.202 44 c CA -1.171 55.299 56.329 0.235 0.000 1.398 44 c CB 1.413 44.056 42.510 0.221 0.000 2.047 44 c HN 0.824 nan 8.230 nan 0.000 0.465 45 K N 2.131 122.615 120.400 0.141 0.000 2.227 45 K HA 0.464 4.758 4.320 -0.044 0.000 0.280 45 K C 0.648 177.182 176.600 -0.109 0.000 1.041 45 K CA 0.199 56.424 56.287 -0.104 0.000 0.905 45 K CB 0.534 33.029 32.500 -0.010 0.000 1.068 45 K HN 0.921 nan 8.250 nan 0.000 0.470 46 S N 0.849 116.412 115.700 -0.228 0.000 1.616 46 S HA -0.253 4.191 4.470 -0.044 0.000 0.237 46 S C -0.078 174.564 174.600 0.071 0.000 0.811 46 S CA 1.654 59.785 58.200 -0.115 0.000 1.381 46 S CB -1.516 61.633 63.200 -0.084 0.000 1.728 46 S HN 0.966 nan 8.310 nan 0.000 0.522 47 S N -0.116 115.642 115.700 0.096 0.000 2.643 47 S HA 0.663 5.107 4.470 -0.044 0.000 0.270 47 S C 0.415 175.027 174.600 0.021 0.000 1.166 47 S CA 0.310 58.541 58.200 0.052 0.000 0.815 47 S CB 1.442 64.634 63.200 -0.013 0.000 1.139 47 S HN 1.010 nan 8.310 nan 0.000 0.472 48 S N -0.102 115.541 115.700 -0.094 0.000 2.660 48 S HA 0.129 4.572 4.470 -0.044 0.000 0.223 48 S C 0.878 175.462 174.600 -0.028 0.000 0.963 48 S CA 0.077 58.235 58.200 -0.070 0.000 0.932 48 S CB -0.646 62.471 63.200 -0.139 0.000 0.775 48 S HN 0.688 nan 8.310 nan 0.000 0.531 49 K N 1.039 121.428 120.400 -0.019 0.000 2.426 49 K HA 0.209 4.503 4.320 -0.044 0.000 0.193 49 K C -0.069 176.537 176.600 0.010 0.000 1.028 49 K CA 0.248 56.531 56.287 -0.008 0.000 1.047 49 K CB 0.243 32.736 32.500 -0.012 0.000 0.821 49 K HN 0.204 nan 8.250 nan 0.000 0.513 50 S N 1.034 116.750 115.700 0.027 0.000 2.060 50 S HA 0.236 4.680 4.470 -0.044 0.000 0.156 50 S C -0.808 173.838 174.600 0.076 0.000 1.690 50 S CA -0.715 57.512 58.200 0.045 0.000 1.238 50 S CB 0.370 63.597 63.200 0.044 0.000 1.150 50 S HN 0.152 nan 8.310 nan 0.000 0.437 51 c N 1.978 120.618 118.600 0.067 0.000 2.529 51 c HA 0.999 5.542 4.570 -0.044 0.000 0.329 51 c C 0.590 174.728 174.090 0.080 0.000 1.194 51 c CA -0.575 55.811 56.329 0.095 0.000 1.779 51 c CB 0.940 43.497 42.510 0.078 0.000 2.322 51 c HN 0.769 nan 8.230 nan 0.000 0.500 52 A N 1.149 124.045 122.820 0.127 0.000 2.515 52 A HA 0.948 5.242 4.320 -0.044 0.000 0.296 52 A C -0.674 177.033 177.584 0.205 0.000 1.094 52 A CA -0.337 51.731 52.037 0.052 0.000 0.718 52 A CB 1.920 20.839 19.000 -0.135 0.000 1.307 52 A HN 0.872 nan 8.150 nan 0.000 0.408 53 T N -0.549 114.074 114.554 0.115 0.000 2.853 53 T HA 0.339 4.663 4.350 -0.044 0.000 0.311 53 T C 0.457 175.301 174.700 0.241 0.000 1.307 53 T CA 0.015 62.291 62.100 0.295 0.000 1.019 53 T CB 1.052 70.022 68.868 0.170 0.000 1.264 53 T HN 0.882 nan 8.240 nan 0.000 0.497 54 N N 1.957 120.898 118.700 0.402 0.000 2.396 54 N HA -0.013 4.701 4.740 -0.044 0.000 0.180 54 N C -0.056 175.488 175.510 0.056 0.000 1.028 54 N CA 0.659 53.859 53.050 0.249 0.000 0.893 54 N CB 0.282 38.944 38.487 0.291 0.000 0.967 54 N HN 0.677 nan 8.380 nan 0.000 0.440 55 D N -0.072 120.345 120.400 0.028 0.000 2.375 55 D HA 0.177 4.791 4.640 -0.044 0.000 0.241 55 D C 0.876 177.177 176.300 0.002 0.000 1.361 55 D CA -0.355 53.632 54.000 -0.021 0.000 0.995 55 D CB 1.342 42.089 40.800 -0.088 0.000 1.312 55 D HN -0.105 nan 8.370 nan 0.000 0.576 56 L N 2.318 123.542 121.223 0.002 0.000 2.012 56 L HA -0.183 4.131 4.340 -0.044 0.000 0.210 56 L C 2.640 179.516 176.870 0.010 0.000 1.073 56 L CA 1.845 56.690 54.840 0.009 0.000 0.748 56 L CB -0.284 41.775 42.059 0.001 0.000 0.891 56 L HN 0.444 nan 8.230 nan 0.000 0.431 57 A N -0.141 122.680 122.820 0.001 0.000 1.877 57 A HA -0.244 4.050 4.320 -0.044 0.000 0.216 57 A C 2.431 180.022 177.584 0.012 0.000 1.186 57 A CA 1.805 53.843 52.037 0.002 0.000 0.620 57 A CB -0.561 18.436 19.000 -0.005 0.000 0.822 57 A HN 0.344 nan 8.150 nan 0.000 0.443 58 R N -0.531 119.975 120.500 0.010 0.000 2.148 58 R HA 0.031 4.345 4.340 -0.044 0.000 0.223 58 R C 2.163 178.501 176.300 0.063 0.000 1.088 58 R CA 1.032 57.154 56.100 0.038 0.000 0.985 58 R CB -0.327 29.972 30.300 -0.001 0.000 0.880 58 R HN 0.445 nan 8.270 nan 0.000 0.451 59 A N 0.312 123.162 122.820 0.049 0.000 1.978 59 A HA -0.165 4.128 4.320 -0.044 0.000 0.220 59 A C 1.961 179.598 177.584 0.089 0.000 1.170 59 A CA 1.941 54.024 52.037 0.076 0.000 0.636 59 A CB -0.350 18.693 19.000 0.071 0.000 0.810 59 A HN 0.524 nan 8.150 nan 0.000 0.448 60 S N -1.583 114.155 115.700 0.062 0.000 2.540 60 S HA 0.198 4.642 4.470 -0.044 0.000 0.218 60 S C 0.586 175.207 174.600 0.035 0.000 0.977 60 S CA -0.053 58.178 58.200 0.051 0.000 0.918 60 S CB -0.208 63.008 63.200 0.028 0.000 0.806 60 S HN 0.489 nan 8.310 nan 0.000 0.496 61 K N 1.926 122.347 120.400 0.034 0.000 2.326 61 K HA 0.147 4.441 4.320 -0.044 0.000 0.275 61 K C -0.688 175.858 176.600 -0.090 0.000 1.018 61 K CA -0.053 56.195 56.287 -0.066 0.000 0.962 61 K CB 0.453 32.896 32.500 -0.095 0.000 0.953 61 K HN 0.342 nan 8.250 nan 0.000 0.475 62 E N 3.052 123.129 120.200 -0.206 0.000 2.175 62 E HA 0.209 4.533 4.350 -0.044 0.000 0.278 62 E C -1.274 175.181 176.600 -0.241 0.000 0.969 62 E CA -0.598 55.758 56.400 -0.073 0.000 0.796 62 E CB 1.075 30.767 29.700 -0.013 0.000 1.104 62 E HN 0.405 nan 8.360 nan 0.000 0.395 63 Y N 0.719 121.157 120.300 0.231 0.000 2.570 63 Y HA 0.298 4.820 4.550 -0.047 0.000 0.345 63 Y C 0.204 176.329 175.900 0.375 0.000 1.014 63 Y CA -1.134 57.115 58.100 0.249 0.000 1.063 63 Y CB 1.170 39.726 38.460 0.160 0.000 1.272 63 Y HN 0.347 nan 8.280 nan 0.000 0.477 64 L N 4.771 126.280 121.223 0.477 0.000 2.601 64 L HA -0.044 4.270 4.340 -0.044 0.000 0.277 64 L C -1.338 175.885 176.870 0.587 0.000 1.219 64 L CA -0.738 54.349 54.840 0.412 0.000 0.915 64 L CB 0.582 42.824 42.059 0.305 0.000 1.160 64 L HN 0.527 nan 8.230 nan 0.000 0.494 65 P HA -0.090 nan 4.420 nan 0.000 0.225 65 P C 0.769 178.190 177.300 0.202 0.000 1.156 65 P CA 1.163 64.371 63.100 0.180 0.000 0.787 65 P CB 0.230 32.059 31.700 0.215 0.000 0.802 66 A N 0.312 123.342 122.820 0.349 0.000 5.695 66 A HA -0.261 4.033 4.320 -0.044 0.000 0.297 66 A C 1.715 179.509 177.584 0.350 0.000 1.947 66 A CA 1.799 54.051 52.037 0.358 0.000 0.717 66 A CB -2.357 16.858 19.000 0.358 0.000 1.252 66 A HN 0.207 nan 8.150 nan 0.000 0.378 67 S N 0.455 116.309 115.700 0.257 0.000 2.607 67 S HA 0.071 4.515 4.470 -0.044 0.000 0.224 67 S C 1.809 176.402 174.600 -0.013 0.000 0.969 67 S CA 1.585 59.854 58.200 0.116 0.000 0.927 67 S CB -0.728 62.533 63.200 0.102 0.000 0.772 67 S HN 1.588 nan 8.310 nan 0.000 0.533 68 T N -0.706 113.845 114.554 -0.005 0.000 2.929 68 T HA -0.079 4.245 4.350 -0.044 0.000 0.271 68 T C 1.345 175.971 174.700 -0.122 0.000 1.085 68 T CA 0.614 62.654 62.100 -0.099 0.000 1.125 68 T CB -0.639 68.069 68.868 -0.267 0.000 0.874 68 T HN 0.360 nan 8.240 nan 0.000 0.494 69 F N 2.161 121.959 119.950 -0.253 0.000 2.546 69 F HA 0.208 4.749 4.527 0.023 0.000 0.298 69 F C 2.067 177.528 175.800 -0.565 0.000 1.120 69 F CA 0.350 58.100 58.000 -0.416 0.000 1.456 69 F CB -0.271 38.410 39.000 -0.531 0.000 1.088 69 F HN 0.098 nan 8.300 nan 0.000 0.572 70 K N 0.171 120.199 120.400 -0.619 0.000 2.211 70 K HA -0.175 4.119 4.320 -0.044 0.000 0.204 70 K C 1.981 178.247 176.600 -0.556 0.000 1.047 70 K CA 1.603 57.378 56.287 -0.853 0.000 0.935 70 K CB -0.229 31.691 32.500 -0.968 0.000 0.728 70 K HN 0.373 nan 8.250 nan 0.000 0.452 71 I N 1.570 121.913 120.570 -0.378 0.000 2.090 71 I HA -0.211 3.933 4.170 -0.044 0.000 0.236 71 I C -0.751 175.257 176.117 -0.182 0.000 1.064 71 I CA 1.142 62.343 61.300 -0.165 0.000 1.324 71 I CB -1.398 36.628 38.000 0.043 0.000 1.044 71 I HN 0.079 nan 8.210 nan 0.000 0.399 72 P HA -0.176 nan 4.420 nan 0.000 0.217 72 P C 1.121 178.185 177.300 -0.393 0.000 1.150 72 P CA 1.784 64.686 63.100 -0.330 0.000 0.832 72 P CB -0.369 30.869 31.700 -0.771 0.000 0.787 73 N N -0.124 118.133 118.700 -0.738 0.000 2.166 73 N HA -0.130 4.584 4.740 -0.044 0.000 0.186 73 N C 1.869 177.337 175.510 -0.071 0.000 1.019 73 N CA 1.003 53.813 53.050 -0.401 0.000 0.856 73 N CB -0.194 38.029 38.487 -0.440 0.000 0.993 73 N HN -0.011 nan 8.380 nan 0.000 0.426 74 A N 1.042 123.873 122.820 0.020 0.000 1.898 74 A HA -0.081 4.213 4.320 -0.044 0.000 0.216 74 A C 2.068 179.664 177.584 0.019 0.000 1.181 74 A CA 0.870 52.980 52.037 0.121 0.000 0.620 74 A CB -0.545 18.550 19.000 0.159 0.000 0.819 74 A HN 0.298 nan 8.150 nan 0.000 0.442 75 I N -0.298 120.269 120.570 -0.006 0.000 2.179 75 I HA -0.268 3.876 4.170 -0.044 0.000 0.242 75 I C 2.277 178.366 176.117 -0.046 0.000 1.088 75 I CA 1.407 62.712 61.300 0.008 0.000 1.357 75 I CB -0.358 37.666 38.000 0.042 0.000 1.051 75 I HN 0.287 nan 8.210 nan 0.000 0.409 76 I N 0.723 121.226 120.570 -0.111 0.000 2.226 76 I HA -0.210 3.934 4.170 -0.044 0.000 0.245 76 I C 2.681 178.645 176.117 -0.254 0.000 1.100 76 I CA 1.590 62.663 61.300 -0.379 0.000 1.374 76 I CB -0.894 36.888 38.000 -0.363 0.000 1.057 76 I HN 0.274 nan 8.210 nan 0.000 0.413 77 G N 1.037 109.766 108.800 -0.119 0.000 2.418 77 G HA2 -0.196 3.738 3.960 -0.044 0.000 0.217 77 G HA3 -0.196 3.738 3.960 -0.044 0.000 0.217 77 G C 1.710 176.580 174.900 -0.049 0.000 1.158 77 G CA 0.585 45.645 45.100 -0.067 0.000 0.771 77 G HN 0.267 nan 8.290 nan 0.000 0.545 78 L N -0.039 121.161 121.223 -0.040 0.000 2.056 78 L HA 0.007 4.321 4.340 -0.044 0.000 0.207 78 L C 2.922 179.773 176.870 -0.032 0.000 1.078 78 L CA 0.850 55.676 54.840 -0.023 0.000 0.749 78 L CB -0.260 41.794 42.059 -0.009 0.000 0.901 78 L HN 0.090 nan 8.230 nan 0.000 0.433 79 E N -0.066 120.095 120.200 -0.066 0.000 2.110 79 E HA -0.184 4.140 4.350 -0.044 0.000 0.193 79 E C 2.196 178.794 176.600 -0.003 0.000 0.988 79 E CA 1.930 58.310 56.400 -0.034 0.000 0.804 79 E CB -0.292 29.353 29.700 -0.092 0.000 0.745 79 E HN 0.557 nan 8.360 nan 0.000 0.458 80 T N -3.224 111.300 114.554 -0.050 0.000 3.113 80 T HA 0.208 4.532 4.350 -0.044 0.000 0.256 80 T C 1.511 176.219 174.700 0.013 0.000 1.131 80 T CA 0.864 62.970 62.100 0.011 0.000 1.074 80 T CB 0.244 69.111 68.868 -0.003 0.000 0.944 80 T HN 0.244 nan 8.240 nan 0.000 0.516 81 G N 0.406 109.205 108.800 -0.001 0.000 2.179 81 G HA2 -0.318 3.616 3.960 -0.044 0.000 0.260 81 G HA3 -0.318 3.616 3.960 -0.044 0.000 0.260 81 G C 0.914 175.813 174.900 -0.002 0.000 0.977 81 G CA 0.245 45.345 45.100 0.000 0.000 0.641 81 G HN 0.508 nan 8.290 nan 0.000 0.533 82 V N 0.579 120.492 119.914 -0.001 0.000 2.343 82 V HA 0.037 4.131 4.120 -0.044 0.000 0.247 82 V C 1.724 177.824 176.094 0.010 0.000 1.051 82 V CA 1.956 64.260 62.300 0.006 0.000 1.036 82 V CB -0.200 31.627 31.823 0.008 0.000 0.654 82 V HN 0.517 nan 8.190 nan 0.000 0.451 83 I N 0.434 121.010 120.570 0.011 0.000 2.315 83 I HA 0.161 4.305 4.170 -0.044 0.000 0.291 83 I C 1.279 177.381 176.117 -0.024 0.000 1.006 83 I CA 0.041 61.349 61.300 0.015 0.000 1.265 83 I CB 1.267 39.308 38.000 0.069 0.000 1.387 83 I HN 0.041 nan 8.210 nan 0.000 0.475 84 K N 5.175 125.538 120.400 -0.060 0.000 2.025 84 K HA -0.115 4.179 4.320 -0.044 0.000 0.207 84 K C 0.256 176.830 176.600 -0.043 0.000 1.049 84 K CA 1.454 57.711 56.287 -0.050 0.000 0.933 84 K CB 0.233 32.695 32.500 -0.063 0.000 0.714 84 K HN 0.900 nan 8.250 nan 0.000 0.438 85 N N -2.475 116.190 118.700 -0.057 0.000 3.387 85 N HA -0.126 4.588 4.740 -0.044 0.000 0.294 85 N C -0.089 175.364 175.510 -0.096 0.000 1.519 85 N CA -0.428 52.583 53.050 -0.066 0.000 0.875 85 N CB 0.334 38.785 38.487 -0.061 0.000 1.657 85 N HN 0.022 nan 8.380 nan 0.000 0.527 86 E N -1.231 118.863 120.200 -0.178 0.000 2.338 86 E HA -0.199 4.125 4.350 -0.044 0.000 0.197 86 E C -0.203 176.253 176.600 -0.240 0.000 1.007 86 E CA 1.058 57.318 56.400 -0.232 0.000 0.849 86 E CB -0.363 29.138 29.700 -0.331 0.000 0.774 86 E HN 0.567 nan 8.360 nan 0.000 0.506 87 H N 0.545 119.604 119.070 -0.018 0.000 2.520 87 H HA 0.161 4.693 4.556 -0.040 0.000 0.284 87 H C 0.088 175.369 175.328 -0.078 0.000 1.037 87 H CA -0.128 55.902 56.048 -0.029 0.000 1.168 87 H CB -0.044 29.705 29.762 -0.021 0.000 1.497 87 H HN 0.316 nan 8.280 nan 0.000 0.547 88 Q N 1.353 121.117 119.800 -0.059 0.000 2.330 88 Q HA 0.163 4.477 4.340 -0.044 0.000 0.279 88 Q C -0.685 175.124 176.000 -0.317 0.000 1.024 88 Q CA -0.012 55.647 55.803 -0.240 0.000 0.900 88 Q CB 0.690 29.170 28.738 -0.429 0.000 1.221 88 Q HN -0.011 nan 8.270 nan 0.000 0.396 89 V N 5.673 125.409 119.914 -0.297 0.000 2.435 89 V HA 0.317 4.411 4.120 -0.044 0.000 0.290 89 V C -0.691 175.211 176.094 -0.319 0.000 1.030 89 V CA -0.501 61.682 62.300 -0.195 0.000 0.881 89 V CB 0.873 32.667 31.823 -0.047 0.000 0.983 89 V HN 0.658 nan 8.190 nan 0.000 0.445 90 F N 4.008 123.975 119.950 0.028 0.000 2.350 90 F HA 0.431 4.935 4.527 -0.039 0.000 0.365 90 F C 0.818 176.660 175.800 0.070 0.000 1.122 90 F CA -0.487 57.528 58.000 0.024 0.000 1.139 90 F CB 0.665 39.663 39.000 -0.004 0.000 1.220 90 F HN 0.310 nan 8.300 nan 0.000 0.499 91 K N 2.622 123.132 120.400 0.184 0.000 2.249 91 K HA 0.078 4.372 4.320 -0.044 0.000 0.280 91 K C -0.656 176.097 176.600 0.255 0.000 1.033 91 K CA -0.717 55.678 56.287 0.182 0.000 0.946 91 K CB 1.067 33.624 32.500 0.094 0.000 1.005 91 K HN 0.575 nan 8.250 nan 0.000 0.469 92 W N 4.616 125.967 121.300 0.085 0.000 2.266 92 W HA 0.024 4.657 4.660 -0.044 0.000 0.317 92 W C 0.416 176.973 176.519 0.064 0.000 1.310 92 W CA -0.609 56.786 57.345 0.082 0.000 1.207 92 W CB 0.432 29.946 29.460 0.091 0.000 1.199 92 W HN 0.690 nan 8.180 nan 0.000 0.544 93 D N 2.706 122.919 120.400 -0.312 0.000 2.363 93 D HA 0.075 4.689 4.640 -0.044 0.000 0.220 93 D C 1.587 177.424 176.300 -0.772 0.000 0.994 93 D CA 0.670 54.432 54.000 -0.396 0.000 0.890 93 D CB -0.371 40.324 40.800 -0.176 0.000 0.906 93 D HN 0.756 nan 8.370 nan 0.000 0.530 94 G N -1.006 106.685 108.800 -1.848 0.000 2.160 94 G HA2 -0.089 3.845 3.960 -0.044 0.000 0.244 94 G HA3 -0.089 3.845 3.960 -0.044 0.000 0.244 94 G C 0.278 174.731 174.900 -0.745 0.000 1.022 94 G CA 0.360 44.319 45.100 -1.900 0.000 0.741 94 G HN 0.834 nan 8.290 nan 0.000 0.508 95 K N 0.309 120.493 120.400 -0.360 0.000 2.206 95 K HA 0.832 5.125 4.320 -0.044 0.000 0.264 95 K C -2.131 174.725 176.600 0.427 0.000 0.967 95 K CA -1.555 54.774 56.287 0.069 0.000 0.844 95 K CB 0.781 33.311 32.500 0.051 0.000 1.099 95 K HN 0.113 nan 8.250 nan 0.000 0.441 96 P HA 0.139 nan 4.420 nan 0.000 0.256 96 P C 0.015 177.528 177.300 0.355 0.000 1.173 96 P CA 0.255 63.566 63.100 0.352 0.000 0.768 96 P CB 0.370 32.195 31.700 0.208 0.000 0.758 97 R N 2.780 123.514 120.500 0.389 0.000 2.691 97 R HA 0.713 5.026 4.340 -0.044 0.000 0.259 97 R C 1.623 178.223 176.300 0.500 0.000 1.048 97 R CA 0.027 56.493 56.100 0.611 0.000 1.086 97 R CB -0.476 nan 30.300 nan 0.000 1.166 97 R HN 0.410 nan 8.270 nan 0.000 0.526 98 A N -0.086 123.644 122.820 1.517 0.000 1.948 98 A HA 0.294 4.588 4.320 -0.044 0.000 0.220 98 A C 1.457 177.938 177.584 -1.839 0.000 1.177 98 A CA 2.957 54.262 52.037 -1.219 0.000 0.636 98 A CB -0.516 16.510 19.000 -3.290 0.000 0.815 98 A HN 2.013 nan 8.150 nan 0.000 0.449 99 M N -2.578 115.511 119.600 -2.518 0.000 2.327 99 M HA 0.677 5.131 4.480 -0.044 0.000 0.298 99 M C 1.051 176.918 176.300 -0.723 0.000 1.065 99 M CA 0.186 54.689 55.300 -1.328 0.000 0.916 99 M CB 0.045 31.882 32.600 -1.272 0.000 1.630 99 M HN 1.008 nan 8.290 nan 0.000 0.442 100 K N 0.786 120.946 120.400 -0.399 0.000 2.206 100 K HA -0.206 4.087 4.320 -0.044 0.000 0.211 100 K C 1.999 178.440 176.600 -0.264 0.000 1.047 100 K CA 3.956 60.081 56.287 -0.269 0.000 0.933 100 K CB -2.144 30.242 32.500 -0.189 0.000 0.721 100 K HN 2.120 nan 8.250 nan 0.000 0.471 101 Q N -1.186 118.469 119.800 -0.241 0.000 2.297 101 Q HA -0.105 4.209 4.340 -0.044 0.000 0.208 101 Q C 1.790 177.824 176.000 0.056 0.000 0.981 101 Q CA 1.600 57.346 55.803 -0.095 0.000 0.876 101 Q CB -0.863 27.855 28.738 -0.032 0.000 0.921 101 Q HN 0.940 nan 8.270 nan 0.000 0.446 102 W N 0.513 121.699 121.300 -0.191 0.000 3.405 102 W HA 0.288 4.922 4.660 -0.043 0.000 0.300 102 W C 0.058 176.268 176.519 -0.516 0.000 1.286 102 W CA 0.292 57.520 57.345 -0.194 0.000 1.762 102 W CB -0.137 29.283 29.460 -0.067 0.000 1.087 102 W HN 0.422 nan 8.180 nan 0.000 0.703 103 E N 0.381 120.223 120.200 -0.598 0.000 3.167 103 E HA 0.281 4.605 4.350 -0.044 0.000 0.210 103 E C 0.037 175.965 176.600 -1.120 0.000 1.004 103 E CA -0.567 54.815 56.400 -1.695 0.000 1.256 103 E CB 0.041 28.819 29.700 -1.538 0.000 1.193 103 E HN 0.433 nan 8.360 nan 0.000 0.448 104 R N -1.820 118.432 120.500 -0.413 0.000 2.739 104 R HA 0.584 4.898 4.340 -0.044 0.000 0.271 104 R C -1.538 174.846 176.300 0.139 0.000 1.010 104 R CA -1.064 55.013 56.100 -0.038 0.000 0.897 104 R CB 0.809 31.087 30.300 -0.037 0.000 1.236 104 R HN -0.115 nan 8.270 nan 0.000 0.466 105 D N 1.271 121.789 120.400 0.198 0.000 2.414 105 D HA 0.324 4.938 4.640 -0.044 0.000 0.242 105 D C -0.317 176.081 176.300 0.162 0.000 1.129 105 D CA 0.288 54.407 54.000 0.199 0.000 0.885 105 D CB 0.807 41.704 40.800 0.162 0.000 1.198 105 D HN 0.315 nan 8.370 nan 0.000 0.437 106 L N 0.857 122.203 121.223 0.205 0.000 2.409 106 L HA 0.355 4.669 4.340 -0.044 0.000 0.262 106 L C 0.730 177.768 176.870 0.281 0.000 0.992 106 L CA -0.907 54.058 54.840 0.208 0.000 0.817 106 L CB 2.241 44.415 42.059 0.193 0.000 1.350 106 L HN 0.399 nan 8.230 nan 0.000 0.411 107 T N -1.529 113.160 114.554 0.225 0.000 2.732 107 T HA 0.191 4.515 4.350 -0.044 0.000 0.287 107 T C 0.907 175.818 174.700 0.352 0.000 0.993 107 T CA -0.519 61.727 62.100 0.243 0.000 0.966 107 T CB 0.917 69.885 68.868 0.167 0.000 1.047 107 T HN 0.466 nan 8.240 nan 0.000 0.527 108 L N 0.355 121.792 121.223 0.356 0.000 2.017 108 L HA 0.039 4.353 4.340 -0.044 0.000 0.208 108 L C 2.929 179.927 176.870 0.213 0.000 1.073 108 L CA 1.893 56.945 54.840 0.354 0.000 0.745 108 L CB -0.994 41.233 42.059 0.280 0.000 0.894 108 L HN 0.848 nan 8.230 nan 0.000 0.432 109 R N -0.725 119.872 120.500 0.161 0.000 2.083 109 R HA -0.143 4.171 4.340 -0.044 0.000 0.237 109 R C 2.177 178.545 176.300 0.114 0.000 1.137 109 R CA 1.578 57.748 56.100 0.117 0.000 0.951 109 R CB -0.897 29.457 30.300 0.090 0.000 0.851 109 R HN 0.537 nan 8.270 nan 0.000 0.434 110 G N -0.052 108.824 108.800 0.126 0.000 2.418 110 G HA2 -0.280 3.654 3.960 -0.044 0.000 0.217 110 G HA3 -0.280 3.654 3.960 -0.044 0.000 0.217 110 G C 1.542 176.514 174.900 0.120 0.000 1.158 110 G CA 0.798 45.966 45.100 0.113 0.000 0.771 110 G HN 0.504 nan 8.290 nan 0.000 0.545 111 A N 0.593 123.495 122.820 0.138 0.000 1.933 111 A HA 0.052 4.346 4.320 -0.044 0.000 0.218 111 A C 2.400 180.106 177.584 0.204 0.000 1.175 111 A CA 1.274 53.392 52.037 0.135 0.000 0.628 111 A CB -0.311 18.669 19.000 -0.033 0.000 0.814 111 A HN 0.399 nan 8.150 nan 0.000 0.444 112 I N -0.792 119.885 120.570 0.179 0.000 2.202 112 I HA -0.252 3.892 4.170 -0.044 0.000 0.242 112 I C 2.639 178.768 176.117 0.020 0.000 1.091 112 I CA 1.270 62.592 61.300 0.038 0.000 1.368 112 I CB -0.323 37.697 38.000 0.034 0.000 1.058 112 I HN 0.406 nan 8.210 nan 0.000 0.410 113 Q N 0.291 120.125 119.800 0.056 0.000 2.331 113 Q HA 0.014 4.328 4.340 -0.044 0.000 0.203 113 Q C 0.565 176.604 176.000 0.066 0.000 0.944 113 Q CA 0.661 56.497 55.803 0.055 0.000 0.892 113 Q CB 0.429 29.198 28.738 0.052 0.000 0.983 113 Q HN 0.483 nan 8.270 nan 0.000 0.482 114 V N -3.306 116.657 119.914 0.081 0.000 3.103 114 V HA 0.486 4.580 4.120 -0.044 0.000 0.318 114 V C -0.024 176.153 176.094 0.138 0.000 1.114 114 V CA -1.180 61.178 62.300 0.097 0.000 1.020 114 V CB 1.804 33.681 31.823 0.090 0.000 1.085 114 V HN -0.084 nan 8.190 nan 0.000 0.446 115 S N 1.452 117.264 115.700 0.186 0.000 2.515 115 S HA 0.558 5.002 4.470 -0.044 0.000 0.285 115 S C 0.350 175.179 174.600 0.383 0.000 1.265 115 S CA 0.315 58.707 58.200 0.320 0.000 1.079 115 S CB -0.221 63.212 63.200 0.388 0.000 0.877 115 S HN 2.167 nan 8.310 nan 0.000 0.493 116 A N 5.020 127.961 122.820 0.201 0.000 3.368 116 A HA 0.380 4.674 4.320 -0.044 0.000 0.211 116 A C 0.841 178.294 177.584 -0.219 0.000 1.004 116 A CA -0.426 51.609 52.037 -0.003 0.000 1.059 116 A CB -0.304 18.746 19.000 0.083 0.000 1.298 116 A HN 0.663 nan 8.150 nan 0.000 0.613 117 V N 0.945 120.483 119.914 -0.626 0.000 2.282 117 V HA -0.176 3.918 4.120 -0.044 0.000 0.249 117 V C -0.197 175.656 176.094 -0.400 0.000 1.057 117 V CA 2.941 64.912 62.300 -0.547 0.000 1.032 117 V CB -1.045 30.198 31.823 -0.966 0.000 0.645 117 V HN 0.533 nan 8.190 nan 0.000 0.447 118 P HA -0.094 nan 4.420 nan 0.000 0.218 118 P C 1.858 179.083 177.300 -0.125 0.000 1.148 118 P CA 1.187 64.144 63.100 -0.239 0.000 0.822 118 P CB -0.097 31.509 31.700 -0.157 0.000 0.784 119 V N -1.504 118.319 119.914 -0.150 0.000 2.307 119 V HA -0.195 3.899 4.120 -0.044 0.000 0.245 119 V C 2.141 178.021 176.094 -0.357 0.000 1.045 119 V CA 1.745 63.879 62.300 -0.278 0.000 1.024 119 V CB -1.321 30.219 31.823 -0.472 0.000 0.651 119 V HN -0.025 nan 8.190 nan 0.000 0.449 120 F N 0.065 119.915 119.950 -0.167 0.000 2.367 120 F HA -0.063 4.460 4.527 -0.007 0.000 0.298 120 F C 2.537 178.371 175.800 0.056 0.000 1.094 120 F CA 1.000 58.932 58.000 -0.114 0.000 1.409 120 F CB -0.341 38.562 39.000 -0.162 0.000 1.064 120 F HN 0.143 nan 8.300 nan 0.000 0.528 121 Q N -0.327 119.618 119.800 0.241 0.000 2.084 121 Q HA -0.274 4.040 4.340 -0.044 0.000 0.202 121 Q C 2.138 178.218 176.000 0.132 0.000 0.978 121 Q CA 1.669 57.615 55.803 0.238 0.000 0.844 121 Q CB -0.297 28.493 28.738 0.086 0.000 0.898 121 Q HN 0.294 nan 8.270 nan 0.000 0.426 122 Q N 1.052 120.877 119.800 0.042 0.000 2.079 122 Q HA -0.117 4.197 4.340 -0.044 0.000 0.200 122 Q C 1.753 177.769 176.000 0.026 0.000 0.974 122 Q CA 1.387 57.208 55.803 0.029 0.000 0.840 122 Q CB -0.199 28.547 28.738 0.013 0.000 0.898 122 Q HN 0.404 nan 8.270 nan 0.000 0.430 123 I N 0.254 120.801 120.570 -0.039 0.000 2.163 123 I HA -0.327 3.817 4.170 -0.044 0.000 0.243 123 I C 2.242 178.389 176.117 0.050 0.000 1.085 123 I CA 1.206 62.480 61.300 -0.043 0.000 1.347 123 I CB -0.587 37.290 38.000 -0.205 0.000 1.044 123 I HN 0.316 nan 8.210 nan 0.000 0.408 124 A N 0.697 123.591 122.820 0.123 0.000 1.908 124 A HA -0.233 4.061 4.320 -0.044 0.000 0.218 124 A C 2.395 180.099 177.584 0.201 0.000 1.181 124 A CA 1.658 53.831 52.037 0.227 0.000 0.627 124 A CB -0.628 18.615 19.000 0.404 0.000 0.818 124 A HN 0.329 nan 8.150 nan 0.000 0.445 125 R N -0.454 120.142 120.500 0.160 0.000 2.091 125 R HA -0.146 4.168 4.340 -0.044 0.000 0.238 125 R C 2.140 178.494 176.300 0.090 0.000 1.136 125 R CA 1.687 57.858 56.100 0.119 0.000 0.959 125 R CB -0.333 30.019 30.300 0.087 0.000 0.856 125 R HN 0.694 nan 8.270 nan 0.000 0.437 126 E N 0.041 120.285 120.200 0.073 0.000 2.107 126 E HA -0.122 4.202 4.350 -0.044 0.000 0.191 126 E C 2.078 178.713 176.600 0.058 0.000 0.982 126 E CA 1.019 57.452 56.400 0.055 0.000 0.809 126 E CB 0.062 29.787 29.700 0.041 0.000 0.756 126 E HN 0.091 nan 8.360 nan 0.000 0.459 127 V N 0.560 120.516 119.914 0.069 0.000 2.255 127 V HA -0.143 3.951 4.120 -0.044 0.000 0.247 127 V C 1.186 177.331 176.094 0.086 0.000 1.051 127 V CA 1.506 63.849 62.300 0.072 0.000 1.018 127 V CB -1.074 30.796 31.823 0.078 0.000 0.641 127 V HN 0.548 nan 8.190 nan 0.000 0.445 128 G N -0.777 108.085 108.800 0.102 0.000 2.712 128 G HA2 -0.223 3.711 3.960 -0.044 0.000 0.686 128 G HA3 -0.223 3.711 3.960 -0.044 0.000 0.686 128 G C 0.284 175.234 174.900 0.083 0.000 1.321 128 G CA 0.219 45.373 45.100 0.089 0.000 0.813 128 G HN 0.360 nan 8.290 nan 0.000 0.599 129 E N -0.488 119.747 120.200 0.058 0.000 2.058 129 E HA -0.114 4.210 4.350 -0.044 0.000 0.194 129 E C 2.662 179.264 176.600 0.002 0.000 0.997 129 E CA 2.003 58.413 56.400 0.017 0.000 0.801 129 E CB -0.115 29.583 29.700 -0.003 0.000 0.746 129 E HN 0.520 nan 8.360 nan 0.000 0.450 130 V N 1.155 121.075 119.914 0.011 0.000 2.255 130 V HA -0.294 3.800 4.120 -0.044 0.000 0.247 130 V C 2.477 178.577 176.094 0.009 0.000 1.051 130 V CA 2.284 64.584 62.300 -0.000 0.000 1.018 130 V CB -0.524 31.300 31.823 0.002 0.000 0.641 130 V HN 0.289 nan 8.190 nan 0.000 0.445 131 R N -1.020 119.510 120.500 0.050 0.000 2.075 131 R HA -0.136 4.178 4.340 -0.044 0.000 0.232 131 R C 2.253 178.652 176.300 0.165 0.000 1.126 131 R CA 1.701 57.868 56.100 0.112 0.000 0.963 131 R CB -0.441 29.960 30.300 0.169 0.000 0.858 131 R HN 0.401 nan 8.270 nan 0.000 0.435 132 M N 1.142 120.811 119.600 0.116 0.000 2.080 132 M HA -0.217 4.237 4.480 -0.044 0.000 0.260 132 M C 2.221 178.541 176.300 0.033 0.000 1.068 132 M CA 1.787 57.152 55.300 0.109 0.000 1.109 132 M CB -0.196 32.465 32.600 0.101 0.000 1.342 132 M HN -0.070 nan 8.290 nan 0.000 0.405 133 Q N 0.097 119.881 119.800 -0.027 0.000 2.096 133 Q HA -0.182 4.132 4.340 -0.044 0.000 0.204 133 Q C 1.898 177.857 176.000 -0.068 0.000 0.982 133 Q CA 2.122 57.888 55.803 -0.062 0.000 0.850 133 Q CB -0.134 28.562 28.738 -0.069 0.000 0.901 133 Q HN 0.560 nan 8.270 nan 0.000 0.422 134 K N -1.141 119.206 120.400 -0.088 0.000 2.026 134 K HA -0.174 4.119 4.320 -0.044 0.000 0.208 134 K C 2.061 178.481 176.600 -0.300 0.000 1.048 134 K CA 1.602 57.776 56.287 -0.189 0.000 0.929 134 K CB -0.248 32.107 32.500 -0.242 0.000 0.713 134 K HN 0.302 nan 8.250 nan 0.000 0.439 135 Y N 1.057 121.204 120.300 -0.255 0.000 2.242 135 Y HA -0.113 4.417 4.550 -0.034 0.000 0.291 135 Y C 2.024 177.538 175.900 -0.643 0.000 1.137 135 Y CA 0.849 58.618 58.100 -0.551 0.000 1.181 135 Y CB -0.072 38.025 38.460 -0.605 0.000 0.989 135 Y HN -0.025 nan 8.280 nan 0.000 0.527 136 L N 0.039 121.169 121.223 -0.155 0.000 2.201 136 L HA -0.218 4.096 4.340 -0.044 0.000 0.212 136 L C 2.419 179.321 176.870 0.054 0.000 1.105 136 L CA 1.371 56.212 54.840 0.002 0.000 0.775 136 L CB -0.453 41.664 42.059 0.097 0.000 0.913 136 L HN 0.203 nan 8.230 nan 0.000 0.440 137 K N 1.016 121.401 120.400 -0.025 0.000 2.025 137 K HA -0.182 4.112 4.320 -0.044 0.000 0.207 137 K C 2.100 178.715 176.600 0.024 0.000 1.049 137 K CA 1.305 57.592 56.287 -0.000 0.000 0.933 137 K CB 0.100 32.575 32.500 -0.042 0.000 0.714 137 K HN 0.155 nan 8.250 nan 0.000 0.438 138 K N -0.214 120.154 120.400 -0.053 0.000 2.103 138 K HA -0.124 4.170 4.320 -0.044 0.000 0.207 138 K C 1.789 178.568 176.600 0.299 0.000 1.048 138 K CA 1.608 57.919 56.287 0.040 0.000 0.930 138 K CB -0.130 32.335 32.500 -0.059 0.000 0.716 138 K HN 0.243 nan 8.250 nan 0.000 0.444 139 F N 0.758 120.817 119.950 0.182 0.000 2.797 139 F HA 0.049 4.560 4.527 -0.027 0.000 0.302 139 F C 0.377 176.331 175.800 0.256 0.000 1.130 139 F CA -0.524 57.642 58.000 0.277 0.000 1.387 139 F CB 0.160 39.378 39.000 0.364 0.000 1.107 139 F HN -0.153 nan 8.300 nan 0.000 0.577 140 S N 0.210 116.110 115.700 0.332 0.000 3.628 140 S HA -0.306 4.138 4.470 -0.044 0.000 0.373 140 S C -0.363 174.364 174.600 0.213 0.000 0.968 140 S CA 0.131 58.459 58.200 0.213 0.000 1.215 140 S CB -2.187 61.105 63.200 0.154 0.000 0.912 140 S HN 0.482 nan 8.310 nan 0.000 0.495 141 Y N 2.194 122.571 120.300 0.129 0.000 2.650 141 Y HA 0.448 4.963 4.550 -0.058 0.000 0.343 141 Y C 1.185 177.124 175.900 0.065 0.000 1.078 141 Y CA 1.035 59.174 58.100 0.066 0.000 1.356 141 Y CB -0.234 38.269 38.460 0.073 0.000 1.204 141 Y HN 0.686 nan 8.280 nan 0.000 0.508 142 G N 4.433 113.149 108.800 -0.139 0.000 2.566 142 G HA2 -0.465 3.469 3.960 -0.044 0.000 0.280 142 G HA3 -0.465 3.469 3.960 -0.044 0.000 0.280 142 G C 0.798 175.718 174.900 0.033 0.000 1.225 142 G CA 0.496 45.555 45.100 -0.068 0.000 0.966 142 G HN 0.865 nan 8.290 nan 0.000 0.560 143 N N 1.055 119.786 118.700 0.053 0.000 2.521 143 N HA -0.009 4.705 4.740 -0.044 0.000 0.188 143 N C 1.210 176.755 175.510 0.058 0.000 1.146 143 N CA 1.536 54.615 53.050 0.048 0.000 0.893 143 N CB -0.224 38.285 38.487 0.037 0.000 0.975 143 N HN 1.055 nan 8.380 nan 0.000 0.451 144 Q N -1.469 118.390 119.800 0.099 0.000 2.480 144 Q HA -0.213 4.101 4.340 -0.044 0.000 0.265 144 Q C -0.949 175.056 176.000 0.008 0.000 1.072 144 Q CA 0.670 56.522 55.803 0.081 0.000 1.018 144 Q CB -2.015 26.759 28.738 0.060 0.000 1.433 144 Q HN 0.458 nan 8.270 nan 0.000 0.513 145 N N 1.273 119.979 118.700 0.010 0.000 2.485 145 N HA 0.270 4.984 4.740 -0.044 0.000 0.243 145 N C 0.228 175.680 175.510 -0.097 0.000 0.987 145 N CA -0.321 52.708 53.050 -0.035 0.000 0.940 145 N CB 0.603 39.090 38.487 0.001 0.000 1.122 145 N HN 0.442 nan 8.380 nan 0.000 0.509 146 I N 0.757 121.178 120.570 -0.248 0.000 3.914 146 I HA 0.265 4.409 4.170 -0.044 0.000 0.333 146 I C 0.539 176.487 176.117 -0.282 0.000 1.449 146 I CA -0.614 60.345 61.300 -0.569 0.000 1.135 146 I CB -0.140 37.168 38.000 -1.153 0.000 1.073 146 I HN 0.239 nan 8.210 nan 0.000 0.401 147 S N 0.782 116.419 115.700 -0.106 0.000 2.579 147 S HA 0.582 5.026 4.470 -0.044 0.000 0.275 147 S C 1.066 175.687 174.600 0.035 0.000 1.345 147 S CA 0.467 58.649 58.200 -0.030 0.000 1.031 147 S CB 1.209 64.395 63.200 -0.022 0.000 0.892 147 S HN 0.927 nan 8.310 nan 0.000 0.529 148 G N 0.434 109.255 108.800 0.035 0.000 2.227 148 G HA2 0.396 4.330 3.960 -0.044 0.000 0.168 148 G HA3 0.396 4.330 3.960 -0.044 0.000 0.168 148 G C 0.761 175.676 174.900 0.025 0.000 1.006 148 G CA -0.031 45.088 45.100 0.031 0.000 0.684 148 G HN 2.478 nan 8.290 nan 0.000 0.489 149 G N -1.141 107.695 108.800 0.060 0.000 3.014 149 G HA2 0.275 4.209 3.960 -0.044 0.000 0.683 149 G HA3 0.275 4.209 3.960 -0.044 0.000 0.683 149 G C 0.342 175.336 174.900 0.157 0.000 1.271 149 G CA -0.018 45.116 45.100 0.056 0.000 0.843 149 G HN 1.244 nan 8.290 nan 0.000 0.612 150 I N 0.814 121.493 120.570 0.183 0.000 2.567 150 I HA 0.003 4.146 4.170 -0.044 0.000 0.257 150 I C 1.959 178.305 176.117 0.381 0.000 1.184 150 I CA 2.193 63.704 61.300 0.352 0.000 1.451 150 I CB 0.073 38.211 38.000 0.230 0.000 1.089 150 I HN 0.611 nan 8.210 nan 0.000 0.441 151 D N -0.393 120.077 120.400 0.115 0.000 2.368 151 D HA 0.001 4.615 4.640 -0.044 0.000 0.218 151 D C 0.996 176.970 176.300 -0.542 0.000 1.112 151 D CA 0.096 54.082 54.000 -0.023 0.000 0.834 151 D CB -0.340 40.472 40.800 0.020 0.000 0.953 151 D HN 0.570 nan 8.370 nan 0.000 0.505 152 K N -0.227 119.787 120.400 -0.643 0.000 2.614 152 K HA 0.096 4.390 4.320 -0.044 0.000 0.190 152 K C 0.593 176.736 176.600 -0.762 0.000 1.255 152 K CA -0.489 55.237 56.287 -0.935 0.000 1.099 152 K CB -1.102 31.099 32.500 -0.500 0.000 1.023 152 K HN 0.070 nan 8.250 nan 0.000 0.576 153 F N 0.796 120.483 119.950 -0.438 0.000 2.269 153 F HA 0.046 4.545 4.527 -0.046 0.000 0.301 153 F C 1.667 177.374 175.800 -0.155 0.000 1.082 153 F CA 0.420 58.302 58.000 -0.196 0.000 1.360 153 F CB -0.647 38.314 39.000 -0.066 0.000 1.041 153 F HN 0.205 nan 8.300 nan 0.000 0.512 154 W N 0.705 121.628 121.300 -0.629 0.000 2.905 154 W HA 0.349 5.013 4.660 0.007 0.000 0.251 154 W C 0.856 177.280 176.519 -0.159 0.000 1.305 154 W CA 0.126 57.221 57.345 -0.416 0.000 1.465 154 W CB -0.716 28.293 29.460 -0.752 0.000 1.122 154 W HN 0.050 nan 8.180 nan 0.000 0.659 155 L N 0.256 121.154 121.223 -0.542 0.000 2.433 155 L HA 0.281 4.595 4.340 -0.044 0.000 0.200 155 L C 1.923 178.685 176.870 -0.179 0.000 1.059 155 L CA 0.774 55.408 54.840 -0.344 0.000 0.835 155 L CB -0.248 41.466 42.059 -0.575 0.000 1.076 155 L HN -0.103 nan 8.230 nan 0.000 0.481 156 E N -0.286 119.787 120.200 -0.211 0.000 2.641 156 E HA 0.196 4.520 4.350 -0.044 0.000 0.224 156 E C 0.751 177.315 176.600 -0.060 0.000 0.951 156 E CA 0.040 56.374 56.400 -0.111 0.000 1.102 156 E CB 1.218 30.841 29.700 -0.128 0.000 1.091 156 E HN 0.367 nan 8.360 nan 0.000 0.507 157 G N 0.836 109.610 108.800 -0.044 0.000 2.773 157 G HA2 0.054 3.988 3.960 -0.044 0.000 0.186 157 G HA3 0.054 3.988 3.960 -0.044 0.000 0.186 157 G C 0.516 175.450 174.900 0.057 0.000 1.411 157 G CA -0.173 44.940 45.100 0.022 0.000 1.054 157 G HN -0.046 nan 8.290 nan 0.000 0.579 158 Q N -0.959 118.888 119.800 0.078 0.000 2.282 158 Q HA 0.229 4.543 4.340 -0.044 0.000 0.206 158 Q C 0.028 176.083 176.000 0.091 0.000 0.878 158 Q CA -0.521 55.322 55.803 0.065 0.000 0.944 158 Q CB 0.669 29.429 28.738 0.035 0.000 1.100 158 Q HN 0.239 nan 8.270 nan 0.000 0.509 159 L N 1.898 123.209 121.223 0.148 0.000 2.416 159 L HA 0.162 4.476 4.340 -0.044 0.000 0.272 159 L C -0.621 176.359 176.870 0.184 0.000 1.161 159 L CA 0.599 55.548 54.840 0.182 0.000 0.845 159 L CB 0.388 42.618 42.059 0.286 0.000 1.119 159 L HN -0.063 nan 8.230 nan 0.000 0.464 160 R N 6.131 126.729 120.500 0.165 0.000 2.651 160 R HA 0.610 4.924 4.340 -0.044 0.000 0.278 160 R C -1.462 174.915 176.300 0.128 0.000 1.010 160 R CA -0.665 55.531 56.100 0.160 0.000 0.896 160 R CB 1.886 32.236 30.300 0.083 0.000 1.211 160 R HN 0.793 nan 8.270 nan 0.000 0.456 161 I N 0.541 121.215 120.570 0.173 0.000 2.752 161 I HA 0.308 4.452 4.170 -0.044 0.000 0.295 161 I C -0.253 176.029 176.117 0.275 0.000 1.219 161 I CA -0.370 60.969 61.300 0.065 0.000 1.030 161 I CB 2.386 40.245 38.000 -0.235 0.000 1.259 161 I HN 0.815 nan 8.210 nan 0.000 0.423 162 S N 5.063 120.881 115.700 0.196 0.000 2.693 162 S HA 0.591 5.035 4.470 -0.044 0.000 0.276 162 S C 1.070 175.900 174.600 0.383 0.000 1.192 162 S CA 0.053 58.433 58.200 0.301 0.000 0.994 162 S CB 1.752 65.044 63.200 0.154 0.000 1.012 162 S HN 0.839 nan 8.310 nan 0.000 0.550 163 A N 1.114 124.180 122.820 0.410 0.000 1.908 163 A HA 0.001 4.295 4.320 -0.044 0.000 0.218 163 A C 2.146 179.862 177.584 0.220 0.000 1.181 163 A CA 1.721 53.995 52.037 0.395 0.000 0.627 163 A CB -1.396 17.781 19.000 0.294 0.000 0.818 163 A HN 0.803 nan 8.150 nan 0.000 0.445 164 V N 1.058 121.062 119.914 0.150 0.000 2.343 164 V HA -0.250 3.844 4.120 -0.044 0.000 0.247 164 V C 2.525 178.656 176.094 0.062 0.000 1.051 164 V CA 2.232 64.586 62.300 0.089 0.000 1.036 164 V CB -0.935 30.927 31.823 0.065 0.000 0.654 164 V HN 0.709 nan 8.190 nan 0.000 0.451 165 N N -0.261 118.472 118.700 0.055 0.000 2.244 165 N HA -0.161 4.553 4.740 -0.044 0.000 0.183 165 N C 1.920 177.433 175.510 0.004 0.000 1.016 165 N CA 1.275 54.329 53.050 0.006 0.000 0.866 165 N CB -0.135 38.326 38.487 -0.043 0.000 0.980 165 N HN 0.491 nan 8.380 nan 0.000 0.430 166 Q N 0.091 119.901 119.800 0.018 0.000 2.050 166 Q HA -0.082 4.232 4.340 -0.044 0.000 0.202 166 Q C 2.108 178.166 176.000 0.097 0.000 0.980 166 Q CA 1.142 56.968 55.803 0.039 0.000 0.840 166 Q CB -0.372 28.377 28.738 0.019 0.000 0.898 166 Q HN 0.256 nan 8.270 nan 0.000 0.424 167 V N 1.451 121.405 119.914 0.067 0.000 2.343 167 V HA -0.251 3.843 4.120 -0.044 0.000 0.247 167 V C 2.070 178.096 176.094 -0.113 0.000 1.051 167 V CA 1.878 64.184 62.300 0.010 0.000 1.036 167 V CB -0.492 31.353 31.823 0.037 0.000 0.654 167 V HN 0.375 nan 8.190 nan 0.000 0.451 168 E N -0.569 119.594 120.200 -0.062 0.000 2.051 168 E HA -0.260 4.064 4.350 -0.044 0.000 0.192 168 E C 2.020 178.567 176.600 -0.088 0.000 0.991 168 E CA 1.753 58.093 56.400 -0.101 0.000 0.799 168 E CB -0.284 29.398 29.700 -0.030 0.000 0.748 168 E HN 0.658 nan 8.360 nan 0.000 0.449 169 F N 1.294 121.172 119.950 -0.121 0.000 2.102 169 F HA -0.182 4.255 4.527 -0.149 0.000 0.298 169 F C 1.897 177.620 175.800 -0.128 0.000 1.105 169 F CA 1.247 59.191 58.000 -0.094 0.000 1.239 169 F CB 0.007 38.995 39.000 -0.020 0.000 0.991 169 F HN -0.086 nan 8.300 nan 0.000 0.474 170 L N 0.225 121.343 121.223 -0.175 0.000 2.093 170 L HA -0.191 4.123 4.340 -0.044 0.000 0.208 170 L C 2.515 179.123 176.870 -0.435 0.000 1.085 170 L CA 1.753 56.483 54.840 -0.183 0.000 0.755 170 L CB -0.886 41.283 42.059 0.184 0.000 0.904 170 L HN 0.279 nan 8.230 nan 0.000 0.435 171 E N 0.148 119.949 120.200 -0.664 0.000 2.077 171 E HA -0.214 4.110 4.350 -0.044 0.000 0.193 171 E C 2.212 178.497 176.600 -0.526 0.000 0.989 171 E CA 1.605 57.416 56.400 -0.981 0.000 0.800 171 E CB 0.105 29.121 29.700 -1.141 0.000 0.746 171 E HN 0.375 nan 8.360 nan 0.000 0.452 172 S N 0.848 116.288 115.700 -0.433 0.000 2.359 172 S HA -0.190 4.254 4.470 -0.044 0.000 0.224 172 S C 1.856 176.230 174.600 -0.377 0.000 1.035 172 S CA 1.201 59.196 58.200 -0.342 0.000 1.018 172 S CB -0.400 62.625 63.200 -0.292 0.000 0.876 172 S HN 0.301 nan 8.310 nan 0.000 0.448 173 L N 0.840 121.760 121.223 -0.506 0.000 2.017 173 L HA -0.100 4.214 4.340 -0.044 0.000 0.208 173 L C 2.025 178.686 176.870 -0.348 0.000 1.073 173 L CA 1.841 56.422 54.840 -0.432 0.000 0.745 173 L CB -1.081 40.707 42.059 -0.451 0.000 0.894 173 L HN 0.367 nan 8.230 nan 0.000 0.432 174 Y N -0.030 119.878 120.300 -0.653 0.000 2.151 174 Y HA -0.242 4.274 4.550 -0.057 0.000 0.284 174 Y C 2.038 177.700 175.900 -0.397 0.000 1.166 174 Y CA 2.104 59.767 58.100 -0.728 0.000 1.163 174 Y CB -0.266 37.617 38.460 -0.961 0.000 0.974 174 Y HN 0.235 nan 8.280 nan 0.000 0.511 175 L N 0.644 121.698 121.223 -0.282 0.000 2.599 175 L HA -0.043 4.271 4.340 -0.044 0.000 0.230 175 L C 0.285 177.022 176.870 -0.221 0.000 1.141 175 L CA 0.557 55.251 54.840 -0.243 0.000 0.877 175 L CB -0.456 41.519 42.059 -0.139 0.000 1.009 175 L HN 0.318 nan 8.230 nan 0.000 0.447 176 N N 0.287 118.849 118.700 -0.230 0.000 2.741 176 N HA -0.213 4.501 4.740 -0.044 0.000 0.250 176 N C 0.604 176.036 175.510 -0.131 0.000 1.115 176 N CA 0.921 53.869 53.050 -0.169 0.000 0.724 176 N CB -1.112 37.291 38.487 -0.141 0.000 1.090 176 N HN 0.469 nan 8.380 nan 0.000 0.558 177 K N 0.152 120.463 120.400 -0.148 0.000 2.374 177 K HA 0.236 4.530 4.320 -0.044 0.000 0.196 177 K C 0.923 177.476 176.600 -0.079 0.000 1.023 177 K CA 0.024 56.249 56.287 -0.103 0.000 1.103 177 K CB 0.464 32.899 32.500 -0.108 0.000 0.848 177 K HN 0.204 nan 8.250 nan 0.000 0.528 178 L N 1.118 122.268 121.223 -0.121 0.000 2.476 178 L HA 0.025 4.339 4.340 -0.044 0.000 0.264 178 L C 0.482 177.405 176.870 0.089 0.000 1.224 178 L CA -0.068 54.736 54.840 -0.061 0.000 0.821 178 L CB 0.718 42.609 42.059 -0.280 0.000 1.101 178 L HN -0.053 nan 8.230 nan 0.000 0.488 179 S N 1.802 117.664 115.700 0.271 0.000 4.120 179 S HA 0.493 4.937 4.470 -0.044 0.000 0.215 179 S C 0.019 174.826 174.600 0.346 0.000 1.347 179 S CA -0.317 58.042 58.200 0.264 0.000 0.889 179 S CB -0.475 62.872 63.200 0.244 0.000 1.585 179 S HN 0.624 nan 8.310 nan 0.000 0.447 180 A N 1.677 124.625 122.820 0.214 0.000 2.601 180 A HA 0.733 5.027 4.320 -0.044 0.000 0.291 180 A C 0.003 177.639 177.584 0.086 0.000 1.075 180 A CA -0.944 51.207 52.037 0.189 0.000 0.671 180 A CB 0.432 19.547 19.000 0.191 0.000 1.277 180 A HN 0.579 nan 8.150 nan 0.000 0.417 181 S N 0.320 116.059 115.700 0.064 0.000 2.573 181 S HA 0.197 4.641 4.470 -0.044 0.000 0.277 181 S C 0.981 175.583 174.600 0.003 0.000 1.346 181 S CA 0.600 58.817 58.200 0.029 0.000 1.034 181 S CB 0.891 64.104 63.200 0.022 0.000 0.879 181 S HN 0.981 nan 8.310 nan 0.000 0.528 182 K N 1.394 121.786 120.400 -0.012 0.000 2.097 182 K HA -0.159 4.135 4.320 -0.044 0.000 0.206 182 K C 1.950 178.533 176.600 -0.029 0.000 1.049 182 K CA 1.741 58.009 56.287 -0.033 0.000 0.933 182 K CB -0.275 32.201 32.500 -0.040 0.000 0.717 182 K HN 0.813 nan 8.250 nan 0.000 0.442 183 E N 0.269 120.458 120.200 -0.018 0.000 2.070 183 E HA -0.208 4.116 4.350 -0.044 0.000 0.197 183 E C 1.841 178.431 176.600 -0.017 0.000 1.004 183 E CA 1.376 57.765 56.400 -0.018 0.000 0.805 183 E CB -0.097 29.594 29.700 -0.014 0.000 0.744 183 E HN 0.366 nan 8.360 nan 0.000 0.451 184 N N 0.673 119.367 118.700 -0.010 0.000 2.244 184 N HA -0.127 4.587 4.740 -0.044 0.000 0.183 184 N C 1.751 177.253 175.510 -0.012 0.000 1.016 184 N CA 0.880 53.926 53.050 -0.008 0.000 0.866 184 N CB -0.097 38.392 38.487 0.004 0.000 0.980 184 N HN 0.280 nan 8.380 nan 0.000 0.430 185 Q N 0.394 120.179 119.800 -0.025 0.000 2.079 185 Q HA 0.008 4.322 4.340 -0.044 0.000 0.200 185 Q C 2.135 178.123 176.000 -0.020 0.000 0.974 185 Q CA 0.813 56.590 55.803 -0.044 0.000 0.840 185 Q CB -0.092 28.597 28.738 -0.083 0.000 0.898 185 Q HN 0.341 nan 8.270 nan 0.000 0.430 186 L N 0.226 121.438 121.223 -0.019 0.000 2.046 186 L HA -0.200 4.114 4.340 -0.044 0.000 0.208 186 L C 2.283 179.168 176.870 0.024 0.000 1.077 186 L CA 0.934 55.776 54.840 0.002 0.000 0.747 186 L CB -0.373 41.680 42.059 -0.011 0.000 0.896 186 L HN 0.249 nan 8.230 nan 0.000 0.432 187 I N -0.904 119.669 120.570 0.006 0.000 2.163 187 I HA -0.283 3.861 4.170 -0.044 0.000 0.243 187 I C 2.417 178.553 176.117 0.032 0.000 1.085 187 I CA 1.209 62.512 61.300 0.004 0.000 1.347 187 I CB -0.279 37.709 38.000 -0.019 0.000 1.044 187 I HN 0.009 nan 8.210 nan 0.000 0.408 188 V N 0.695 120.630 119.914 0.034 0.000 2.427 188 V HA -0.256 3.837 4.120 -0.044 0.000 0.248 188 V C 2.395 178.537 176.094 0.081 0.000 1.051 188 V CA 1.679 64.008 62.300 0.049 0.000 1.048 188 V CB -0.675 31.165 31.823 0.028 0.000 0.666 188 V HN 0.372 nan 8.190 nan 0.000 0.456 189 K N -0.090 120.379 120.400 0.114 0.000 2.063 189 K HA -0.259 4.035 4.320 -0.044 0.000 0.208 189 K C 2.245 178.999 176.600 0.257 0.000 1.048 189 K CA 1.907 58.329 56.287 0.225 0.000 0.928 189 K CB -0.190 32.449 32.500 0.232 0.000 0.713 189 K HN 0.520 nan 8.250 nan 0.000 0.442 190 E N 0.457 120.749 120.200 0.154 0.000 2.150 190 E HA -0.155 4.169 4.350 -0.044 0.000 0.193 190 E C 1.799 178.423 176.600 0.041 0.000 0.985 190 E CA 0.803 57.260 56.400 0.094 0.000 0.814 190 E CB 0.006 29.747 29.700 0.067 0.000 0.752 190 E HN 0.324 nan 8.360 nan 0.000 0.466 191 A N 0.548 123.401 122.820 0.054 0.000 2.070 191 A HA -0.092 4.202 4.320 -0.044 0.000 0.220 191 A C 1.921 179.514 177.584 0.015 0.000 1.159 191 A CA 0.761 52.824 52.037 0.043 0.000 0.656 191 A CB -0.272 18.767 19.000 0.064 0.000 0.800 191 A HN 0.280 nan 8.150 nan 0.000 0.453 192 L N -0.187 121.040 121.223 0.006 0.000 2.592 192 L HA 0.099 4.413 4.340 -0.044 0.000 0.227 192 L C 0.043 176.807 176.870 -0.177 0.000 1.127 192 L CA -0.389 54.419 54.840 -0.052 0.000 0.884 192 L CB 0.209 42.235 42.059 -0.054 0.000 1.065 192 L HN 0.034 nan 8.230 nan 0.000 0.457 193 V N 0.971 120.728 119.914 -0.262 0.000 2.529 193 V HA -0.052 4.042 4.120 -0.044 0.000 0.292 193 V C 1.442 177.432 176.094 -0.175 0.000 1.028 193 V CA 1.176 63.234 62.300 -0.403 0.000 1.074 193 V CB 0.914 32.529 31.823 -0.348 0.000 0.958 193 V HN 0.487 nan 8.190 nan 0.000 0.481 194 T N 0.545 115.020 114.554 -0.132 0.000 2.958 194 T HA 0.307 4.631 4.350 -0.044 0.000 0.256 194 T C 0.268 174.980 174.700 0.020 0.000 0.983 194 T CA -0.230 61.863 62.100 -0.010 0.000 0.924 194 T CB 0.606 69.521 68.868 0.079 0.000 1.136 194 T HN 0.557 nan 8.240 nan 0.000 0.506 195 E N 0.703 120.907 120.200 0.006 0.000 2.331 195 E HA 0.734 5.057 4.350 -0.044 0.000 0.275 195 E C -1.565 175.062 176.600 0.046 0.000 0.895 195 E CA -0.832 55.602 56.400 0.057 0.000 0.753 195 E CB 2.335 32.119 29.700 0.140 0.000 1.216 195 E HN 0.353 nan 8.360 nan 0.000 0.434 196 A N 0.768 123.626 122.820 0.063 0.000 2.437 196 A HA 0.847 5.140 4.320 -0.044 0.000 0.293 196 A C -1.276 176.357 177.584 0.082 0.000 1.038 196 A CA -0.109 51.965 52.037 0.063 0.000 0.708 196 A CB 1.533 20.547 19.000 0.023 0.000 1.251 196 A HN 0.643 nan 8.150 nan 0.000 0.409 197 A N 2.771 125.658 122.820 0.113 0.000 2.569 197 A HA 0.908 5.202 4.320 -0.044 0.000 0.290 197 A C -2.367 175.276 177.584 0.098 0.000 1.136 197 A CA -1.402 50.691 52.037 0.095 0.000 0.710 197 A CB 0.353 19.412 19.000 0.097 0.000 1.303 197 A HN 0.420 nan 8.150 nan 0.000 0.413 198 P HA -0.115 nan 4.420 nan 0.000 0.216 198 P C 0.387 177.741 177.300 0.089 0.000 1.153 198 P CA 1.617 64.759 63.100 0.070 0.000 0.858 198 P CB 0.297 32.029 31.700 0.054 0.000 0.789 199 E N -3.379 116.891 120.200 0.116 0.000 2.789 199 E HA 0.192 4.516 4.350 -0.044 0.000 0.208 199 E C -0.807 175.925 176.600 0.220 0.000 0.988 199 E CA -0.239 56.242 56.400 0.135 0.000 1.092 199 E CB 0.283 30.051 29.700 0.113 0.000 1.066 199 E HN 0.223 nan 8.360 nan 0.000 0.465 200 Y N 0.764 121.096 120.300 0.054 0.000 2.323 200 Y HA 0.370 4.896 4.550 -0.040 0.000 0.322 200 Y C -1.938 173.997 175.900 0.058 0.000 1.133 200 Y CA -1.122 57.014 58.100 0.059 0.000 1.093 200 Y CB 1.205 39.689 38.460 0.039 0.000 1.203 200 Y HN 0.014 nan 8.280 nan 0.000 0.427 201 L N 6.712 127.873 121.223 -0.104 0.000 2.409 201 L HA 0.813 5.127 4.340 -0.044 0.000 0.272 201 L C -1.798 175.008 176.870 -0.107 0.000 0.980 201 L CA -0.718 54.104 54.840 -0.030 0.000 0.826 201 L CB 1.935 44.031 42.059 0.062 0.000 1.268 201 L HN 0.384 nan 8.230 nan 0.000 0.407 202 V N 4.385 124.236 119.914 -0.104 0.000 2.448 202 V HA 0.502 4.596 4.120 -0.044 0.000 0.295 202 V C -0.493 175.438 176.094 -0.271 0.000 1.025 202 V CA -0.625 61.605 62.300 -0.118 0.000 0.859 202 V CB 1.524 33.351 31.823 0.007 0.000 0.988 202 V HN 0.657 nan 8.190 nan 0.000 0.431 203 H N 3.221 121.984 119.070 -0.512 0.000 2.476 203 H HA 0.713 5.230 4.556 -0.066 0.000 0.328 203 H C -0.174 174.787 175.328 -0.613 0.000 1.073 203 H CA -0.216 55.414 56.048 -0.696 0.000 1.229 203 H CB 2.119 31.018 29.762 -1.438 0.000 1.432 203 H HN 0.788 nan 8.280 nan 0.000 0.477 204 S N 2.853 118.404 115.700 -0.249 0.000 2.587 204 S HA 0.549 4.993 4.470 -0.044 0.000 0.269 204 S C -1.277 173.326 174.600 0.005 0.000 1.154 204 S CA -1.111 56.978 58.200 -0.184 0.000 0.824 204 S CB 3.241 66.407 63.200 -0.057 0.000 1.118 204 S HN 0.521 nan 8.310 nan 0.000 0.462 205 K N 1.116 121.559 120.400 0.071 0.000 2.535 205 K HA 0.619 4.912 4.320 -0.044 0.000 0.251 205 K C -0.577 176.249 176.600 0.376 0.000 0.942 205 K CA -0.066 56.323 56.287 0.171 0.000 0.798 205 K CB 1.955 34.476 32.500 0.035 0.000 1.267 205 K HN 1.012 nan 8.250 nan 0.000 0.434 206 T N -0.153 114.630 114.554 0.381 0.000 2.918 206 T HA 0.845 5.169 4.350 -0.044 0.000 0.283 206 T C 0.347 175.236 174.700 0.315 0.000 1.001 206 T CA -0.548 61.793 62.100 0.401 0.000 1.041 206 T CB 1.563 70.574 68.868 0.239 0.000 1.028 206 T HN 0.602 nan 8.240 nan 0.000 0.511 207 G N 0.098 109.146 108.800 0.413 0.000 2.696 207 G HA2 0.613 4.547 3.960 -0.044 0.000 0.295 207 G HA3 0.613 4.547 3.960 -0.044 0.000 0.295 207 G C -2.119 173.118 174.900 0.561 0.000 1.398 207 G CA -0.801 44.554 45.100 0.426 0.000 0.920 207 G HN 0.765 nan 8.290 nan 0.000 0.492 208 F N 1.414 121.535 119.950 0.285 0.000 2.749 208 F HA 0.427 4.924 4.527 -0.050 0.000 0.339 208 F C 0.808 176.721 175.800 0.188 0.000 1.211 208 F CA -1.007 57.125 58.000 0.221 0.000 1.099 208 F CB 1.607 40.700 39.000 0.155 0.000 1.359 208 F HN 0.569 nan 8.300 nan 0.000 0.549 209 S N 3.058 118.754 115.700 -0.007 0.000 2.470 209 S HA 0.599 5.043 4.470 -0.044 0.000 0.225 209 S C 0.826 175.149 174.600 -0.462 0.000 1.006 209 S CA 0.472 58.581 58.200 -0.151 0.000 0.934 209 S CB -0.317 62.899 63.200 0.027 0.000 0.778 209 S HN 2.033 nan 8.310 nan 0.000 0.517 210 G N -0.119 108.039 108.800 -1.069 0.000 2.334 210 G HA2 0.190 4.123 3.960 -0.044 0.000 0.566 210 G HA3 0.190 4.123 3.960 -0.044 0.000 0.566 210 G C -1.147 173.566 174.900 -0.312 0.000 1.413 210 G CA -0.624 43.948 45.100 -0.879 0.000 0.993 210 G HN 0.543 nan 8.290 nan 0.000 0.642 211 V N 1.285 121.197 119.914 -0.003 0.000 2.508 211 V HA 0.623 4.717 4.120 -0.044 0.000 0.281 211 V C 1.396 177.538 176.094 0.080 0.000 1.041 211 V CA 1.043 63.451 62.300 0.181 0.000 1.016 211 V CB 0.710 32.648 31.823 0.191 0.000 0.984 211 V HN 1.466 nan 8.190 nan 0.000 0.478 212 G N 3.558 112.411 108.800 0.089 0.000 2.971 212 G HA2 0.713 4.646 3.960 -0.044 0.000 0.235 212 G HA3 0.713 4.646 3.960 -0.044 0.000 0.235 212 G C -0.056 174.876 174.900 0.053 0.000 1.351 212 G CA 0.059 45.194 45.100 0.057 0.000 1.039 212 G HN 0.748 nan 8.290 nan 0.000 0.563 213 T N -3.577 111.003 114.554 0.043 0.000 2.910 213 T HA 0.399 4.723 4.350 -0.044 0.000 0.279 213 T C 1.115 175.838 174.700 0.038 0.000 0.989 213 T CA 0.448 62.570 62.100 0.037 0.000 0.968 213 T CB 1.674 70.560 68.868 0.029 0.000 1.135 213 T HN 0.425 nan 8.240 nan 0.000 0.562 214 E N 0.236 120.456 120.200 0.033 0.000 2.077 214 E HA -0.153 4.171 4.350 -0.044 0.000 0.193 214 E C 2.441 179.060 176.600 0.032 0.000 0.989 214 E CA 1.876 58.295 56.400 0.032 0.000 0.800 214 E CB -1.023 28.693 29.700 0.027 0.000 0.746 214 E HN 0.835 nan 8.360 nan 0.000 0.452 215 S N -0.724 114.993 115.700 0.029 0.000 2.436 215 S HA 0.027 4.471 4.470 -0.044 0.000 0.228 215 S C 0.964 175.584 174.600 0.033 0.000 1.014 215 S CA 0.849 59.066 58.200 0.028 0.000 0.950 215 S CB -0.300 62.914 63.200 0.022 0.000 0.784 215 S HN 0.458 nan 8.310 nan 0.000 0.504 216 N N 2.563 121.284 118.700 0.036 0.000 2.813 216 N HA 0.388 5.102 4.740 -0.044 0.000 0.282 216 N C -3.045 172.495 175.510 0.050 0.000 1.748 216 N CA -1.288 51.787 53.050 0.041 0.000 0.860 216 N CB 1.835 40.342 38.487 0.033 0.000 1.204 216 N HN 0.371 nan 8.380 nan 0.000 0.490 217 P HA 0.189 nan 4.420 nan 0.000 0.276 217 P C 0.480 177.827 177.300 0.079 0.000 1.244 217 P CA -0.117 63.023 63.100 0.067 0.000 0.801 217 P CB 0.952 32.688 31.700 0.060 0.000 1.006 218 G N -0.158 108.700 108.800 0.097 0.000 2.621 218 G HA2 0.426 4.359 3.960 -0.044 0.000 0.271 218 G HA3 0.426 4.359 3.960 -0.044 0.000 0.271 218 G C -0.905 174.065 174.900 0.117 0.000 1.236 218 G CA -0.436 44.730 45.100 0.111 0.000 0.958 218 G HN 0.472 nan 8.290 nan 0.000 0.512 219 V N -0.517 119.478 119.914 0.135 0.000 2.604 219 V HA 0.781 4.875 4.120 -0.044 0.000 0.305 219 V C -0.162 176.058 176.094 0.210 0.000 1.043 219 V CA -0.335 61.979 62.300 0.023 0.000 0.888 219 V CB 1.485 33.243 31.823 -0.108 0.000 0.995 219 V HN 1.249 nan 8.190 nan 0.000 0.429 220 A N 5.760 128.637 122.820 0.095 0.000 2.355 220 A HA 0.881 5.174 4.320 -0.044 0.000 0.317 220 A C -1.601 176.096 177.584 0.188 0.000 1.094 220 A CA -0.569 51.613 52.037 0.242 0.000 0.764 220 A CB 1.019 20.084 19.000 0.109 0.000 1.230 220 A HN 0.893 nan 8.150 nan 0.000 0.448 221 W N 0.314 121.810 121.300 0.326 0.000 2.781 221 W HA 0.670 5.332 4.660 0.003 0.000 0.345 221 W C -1.000 175.845 176.519 0.543 0.000 1.085 221 W CA -0.042 57.550 57.345 0.411 0.000 1.198 221 W CB 1.844 31.498 29.460 0.323 0.000 1.423 221 W HN 0.705 nan 8.180 nan 0.000 0.532 222 W N 4.021 125.754 121.300 0.722 0.000 2.968 222 W HA 0.594 5.224 4.660 -0.049 0.000 0.337 222 W C -1.574 175.314 176.519 0.616 0.000 1.060 222 W CA -1.568 56.104 57.345 0.544 0.000 1.240 222 W CB 1.015 30.717 29.460 0.402 0.000 1.370 222 W HN 0.288 nan 8.180 nan 0.000 0.459 223 V N 4.257 124.288 119.914 0.195 0.000 2.962 223 V HA 1.089 5.183 4.120 -0.044 0.000 0.313 223 V C -0.123 175.476 176.094 -0.825 0.000 1.099 223 V CA -0.099 62.056 62.300 -0.242 0.000 0.971 223 V CB 1.295 33.101 31.823 -0.028 0.000 1.028 223 V HN 1.256 nan 8.190 nan 0.000 0.430 224 G N 1.877 109.895 108.800 -1.304 0.000 2.404 224 G HA2 0.483 4.417 3.960 -0.044 0.000 0.253 224 G HA3 0.483 4.417 3.960 -0.044 0.000 0.253 224 G C -1.832 172.676 174.900 -0.654 0.000 1.253 224 G CA -0.019 44.503 45.100 -0.963 0.000 0.917 224 G HN 2.233 nan 8.290 nan 0.000 0.480 225 W N -0.982 120.105 121.300 -0.354 0.000 3.213 225 W HA 0.770 5.394 4.660 -0.060 0.000 0.318 225 W C -1.437 175.068 176.519 -0.023 0.000 1.248 225 W CA -1.420 55.809 57.345 -0.193 0.000 1.187 225 W CB 1.343 30.560 29.460 -0.405 0.000 1.403 225 W HN 0.539 nan 8.180 nan 0.000 0.556 226 V N 2.186 122.213 119.914 0.188 0.000 2.487 226 V HA 0.353 4.446 4.120 -0.044 0.000 0.298 226 V C -0.572 175.523 176.094 0.002 0.000 1.028 226 V CA -0.948 61.358 62.300 0.010 0.000 0.860 226 V CB 1.465 33.257 31.823 -0.052 0.000 0.991 226 V HN 0.627 nan 8.190 nan 0.000 0.427 227 E N 4.151 124.324 120.200 -0.044 0.000 2.092 227 E HA 0.380 4.704 4.350 -0.044 0.000 0.271 227 E C -0.568 175.966 176.600 -0.110 0.000 0.919 227 E CA -0.549 55.843 56.400 -0.013 0.000 0.760 227 E CB 1.580 31.352 29.700 0.120 0.000 1.106 227 E HN 0.369 nan 8.360 nan 0.000 0.408 228 K N 4.625 125.020 120.400 -0.009 0.000 2.450 228 K HA 0.157 4.451 4.320 -0.044 0.000 0.257 228 K C -0.212 176.466 176.600 0.130 0.000 0.953 228 K CA -0.005 56.336 56.287 0.091 0.000 0.844 228 K CB 0.718 33.347 32.500 0.215 0.000 1.103 228 K HN 0.707 nan 8.250 nan 0.000 0.429 229 E N 0.317 120.595 120.200 0.130 0.000 3.304 229 E HA -0.341 3.983 4.350 -0.044 0.000 0.365 229 E C 0.247 176.888 176.600 0.069 0.000 1.512 229 E CA 2.410 58.869 56.400 0.098 0.000 1.642 229 E CB -1.102 28.657 29.700 0.099 0.000 1.738 229 E HN 0.791 nan 8.360 nan 0.000 0.483 230 T N -0.712 113.873 114.554 0.052 0.000 3.145 230 T HA 0.256 4.580 4.350 -0.044 0.000 0.255 230 T C 0.067 174.763 174.700 -0.006 0.000 1.039 230 T CA 0.176 62.293 62.100 0.029 0.000 0.928 230 T CB -0.034 68.849 68.868 0.024 0.000 1.029 230 T HN 0.243 nan 8.240 nan 0.000 0.554 231 E N 0.558 120.749 120.200 -0.014 0.000 2.248 231 E HA 0.624 4.948 4.350 -0.044 0.000 0.272 231 E C -1.212 175.256 176.600 -0.220 0.000 1.008 231 E CA -0.966 55.355 56.400 -0.131 0.000 0.856 231 E CB 2.409 32.071 29.700 -0.063 0.000 1.120 231 E HN 0.114 nan 8.360 nan 0.000 0.397 232 V N 2.920 122.551 119.914 -0.471 0.000 2.709 232 V HA 0.440 4.534 4.120 -0.044 0.000 0.308 232 V C -1.974 173.593 176.094 -0.879 0.000 1.062 232 V CA -0.541 61.407 62.300 -0.587 0.000 0.901 232 V CB 1.023 32.394 31.823 -0.754 0.000 1.003 232 V HN 0.606 nan 8.190 nan 0.000 0.425 233 Y N 5.716 125.735 120.300 -0.469 0.000 2.338 233 Y HA 0.632 5.153 4.550 -0.048 0.000 0.333 233 Y C -0.401 175.255 175.900 -0.407 0.000 0.968 233 Y CA -0.636 57.278 58.100 -0.310 0.000 1.123 233 Y CB 1.812 40.235 38.460 -0.062 0.000 1.165 233 Y HN 0.570 nan 8.280 nan 0.000 0.452 234 F N 4.677 124.700 119.950 0.122 0.000 2.399 234 F HA 0.593 5.085 4.527 -0.058 0.000 0.334 234 F C -0.271 175.625 175.800 0.159 0.000 1.097 234 F CA -0.987 57.062 58.000 0.081 0.000 1.076 234 F CB 0.904 39.866 39.000 -0.064 0.000 1.162 234 F HN 0.343 nan 8.300 nan 0.000 0.495 235 F N 0.699 120.750 119.950 0.170 0.000 2.613 235 F HA 0.940 5.457 4.527 -0.017 0.000 0.310 235 F C -1.347 174.516 175.800 0.105 0.000 1.085 235 F CA -1.578 56.434 58.000 0.019 0.000 0.945 235 F CB 1.436 40.443 39.000 0.012 0.000 1.298 235 F HN 0.594 nan 8.300 nan 0.000 0.455 236 A N 2.802 125.802 122.820 0.301 0.000 2.459 236 A HA 0.746 5.040 4.320 -0.044 0.000 0.296 236 A C -2.410 175.561 177.584 0.645 0.000 1.039 236 A CA -0.518 51.783 52.037 0.440 0.000 0.698 236 A CB 1.141 20.353 19.000 0.354 0.000 1.261 236 A HN 1.041 nan 8.150 nan 0.000 0.405 237 F N 3.091 123.438 119.950 0.662 0.000 2.540 237 F HA 0.701 5.198 4.527 -0.051 0.000 0.317 237 F C -0.489 175.513 175.800 0.337 0.000 1.104 237 F CA -0.487 57.870 58.000 0.594 0.000 0.913 237 F CB 1.945 41.349 39.000 0.674 0.000 1.170 237 F HN 0.791 nan 8.300 nan 0.000 0.450 238 N N 5.383 123.688 118.700 -0.658 0.000 2.357 238 N HA 0.740 5.454 4.740 -0.044 0.000 0.284 238 N C -1.533 173.371 175.510 -1.011 0.000 1.236 238 N CA -0.895 51.620 53.050 -0.890 0.000 0.774 238 N CB 2.072 39.654 38.487 -1.508 0.000 1.534 238 N HN 0.769 nan 8.380 nan 0.000 0.478 239 M N -1.665 117.567 119.600 -0.614 0.000 2.578 239 M HA 0.578 5.032 4.480 -0.044 0.000 0.276 239 M C -2.008 174.147 176.300 -0.241 0.000 1.245 239 M CA -0.858 54.239 55.300 -0.339 0.000 0.871 239 M CB 2.140 34.732 32.600 -0.013 0.000 1.722 239 M HN 0.190 nan 8.290 nan 0.000 0.473 240 D N 2.728 123.043 120.400 -0.141 0.000 2.308 240 D HA 0.471 5.085 4.640 -0.044 0.000 0.251 240 D C -0.606 175.705 176.300 0.018 0.000 1.127 240 D CA 0.112 54.077 54.000 -0.058 0.000 0.876 240 D CB 1.459 42.246 40.800 -0.022 0.000 1.176 240 D HN 0.447 nan 8.370 nan 0.000 0.446 241 I N 2.687 123.298 120.570 0.067 0.000 2.382 241 I HA 0.111 4.255 4.170 -0.044 0.000 0.285 241 I C 0.195 176.379 176.117 0.112 0.000 1.007 241 I CA -0.587 60.775 61.300 0.104 0.000 1.142 241 I CB 1.458 39.574 38.000 0.193 0.000 1.289 241 I HN 0.305 nan 8.210 nan 0.000 0.453 242 D N 3.430 123.875 120.400 0.076 0.000 2.563 242 D HA 0.129 4.743 4.640 -0.044 0.000 0.237 242 D C 0.027 176.360 176.300 0.056 0.000 1.282 242 D CA -0.177 53.863 54.000 0.066 0.000 0.816 242 D CB 0.381 41.211 40.800 0.049 0.000 1.066 242 D HN 0.316 nan 8.370 nan 0.000 0.501 243 N N 0.726 119.460 118.700 0.057 0.000 2.554 243 N HA 0.007 4.721 4.740 -0.044 0.000 0.271 243 N C 0.086 175.616 175.510 0.034 0.000 1.081 243 N CA -0.249 52.824 53.050 0.039 0.000 0.994 243 N CB 2.011 40.509 38.487 0.019 0.000 1.641 243 N HN 0.017 nan 8.380 nan 0.000 0.511 244 E N 1.438 121.664 120.200 0.043 0.000 2.209 244 E HA -0.172 4.152 4.350 -0.044 0.000 0.196 244 E C 1.008 177.588 176.600 -0.032 0.000 0.993 244 E CA 1.812 58.230 56.400 0.029 0.000 0.819 244 E CB 0.214 29.942 29.700 0.048 0.000 0.745 244 E HN 0.614 nan 8.360 nan 0.000 0.477 245 S N -0.326 115.358 115.700 -0.028 0.000 2.515 245 S HA -0.012 4.432 4.470 -0.044 0.000 0.231 245 S C 1.498 176.056 174.600 -0.070 0.000 0.987 245 S CA 0.306 58.477 58.200 -0.048 0.000 0.936 245 S CB 0.091 63.270 63.200 -0.035 0.000 0.766 245 S HN 0.110 nan 8.310 nan 0.000 0.528 246 K N 0.551 120.910 120.400 -0.068 0.000 2.426 246 K HA 0.280 4.574 4.320 -0.044 0.000 0.193 246 K C 1.600 178.123 176.600 -0.128 0.000 1.028 246 K CA 0.011 56.252 56.287 -0.077 0.000 1.047 246 K CB -0.449 32.029 32.500 -0.038 0.000 0.821 246 K HN 0.346 nan 8.250 nan 0.000 0.513 247 L N 2.386 123.498 121.223 -0.185 0.000 2.042 247 L HA -0.115 4.199 4.340 -0.044 0.000 0.210 247 L C -1.136 175.582 176.870 -0.254 0.000 1.076 247 L CA 1.894 56.559 54.840 -0.290 0.000 0.749 247 L CB -1.148 40.654 42.059 -0.430 0.000 0.893 247 L HN 0.035 nan 8.230 nan 0.000 0.432 248 P HA -0.158 nan 4.420 nan 0.000 0.221 248 P C 1.925 179.056 177.300 -0.282 0.000 1.145 248 P CA 1.228 64.182 63.100 -0.243 0.000 0.795 248 P CB -0.089 31.493 31.700 -0.195 0.000 0.775 249 L N -0.319 120.759 121.223 -0.241 0.000 2.265 249 L HA -0.129 4.185 4.340 -0.044 0.000 0.215 249 L C 2.711 179.333 176.870 -0.412 0.000 1.117 249 L CA 1.072 55.746 54.840 -0.276 0.000 0.782 249 L CB -0.766 41.191 42.059 -0.170 0.000 0.914 249 L HN 0.063 nan 8.230 nan 0.000 0.441 250 R N 0.709 121.003 120.500 -0.345 0.000 2.152 250 R HA -0.173 4.141 4.340 -0.044 0.000 0.232 250 R C 1.769 177.663 176.300 -0.677 0.000 1.117 250 R CA 1.366 57.201 56.100 -0.441 0.000 0.981 250 R CB -0.200 30.063 30.300 -0.062 0.000 0.870 250 R HN 0.338 nan 8.270 nan 0.000 0.451 251 K N 0.551 120.546 120.400 -0.675 0.000 2.244 251 K HA 0.050 4.344 4.320 -0.044 0.000 0.200 251 K C 2.273 178.534 176.600 -0.566 0.000 1.052 251 K CA 0.939 56.714 56.287 -0.854 0.000 0.980 251 K CB 0.373 32.252 32.500 -1.035 0.000 0.838 251 K HN 0.281 nan 8.250 nan 0.000 0.481 252 S N 1.232 116.644 115.700 -0.480 0.000 2.406 252 S HA -0.044 4.399 4.470 -0.044 0.000 0.228 252 S C 2.051 176.395 174.600 -0.425 0.000 1.020 252 S CA 0.606 58.577 58.200 -0.381 0.000 0.965 252 S CB -0.417 62.602 63.200 -0.302 0.000 0.798 252 S HN 0.132 nan 8.310 nan 0.000 0.488 253 I N 2.451 122.692 120.570 -0.548 0.000 2.163 253 I HA -0.034 4.110 4.170 -0.044 0.000 0.240 253 I C -0.765 174.927 176.117 -0.707 0.000 1.081 253 I CA 0.861 61.794 61.300 -0.612 0.000 1.353 253 I CB -1.343 36.240 38.000 -0.694 0.000 1.054 253 I HN 0.242 nan 8.210 nan 0.000 0.407 254 P HA -0.137 nan 4.420 nan 0.000 0.215 254 P C 1.645 178.555 177.300 -0.651 0.000 1.153 254 P CA 1.623 64.128 63.100 -0.992 0.000 0.853 254 P CB -0.158 31.204 31.700 -0.564 0.000 0.788 255 T N -0.312 114.012 114.554 -0.384 0.000 2.708 255 T HA -0.146 4.178 4.350 -0.044 0.000 0.266 255 T C 1.671 176.195 174.700 -0.293 0.000 1.037 255 T CA 1.413 63.355 62.100 -0.263 0.000 1.146 255 T CB -0.518 68.237 68.868 -0.189 0.000 0.865 255 T HN 0.241 nan 8.240 nan 0.000 0.435 256 K N 0.416 120.621 120.400 -0.325 0.000 2.097 256 K HA 0.053 4.347 4.320 -0.044 0.000 0.205 256 K C 2.219 178.639 176.600 -0.301 0.000 1.050 256 K CA 1.013 57.138 56.287 -0.271 0.000 0.938 256 K CB -0.271 32.079 32.500 -0.250 0.000 0.718 256 K HN 0.339 nan 8.250 nan 0.000 0.442 257 I N 0.867 121.164 120.570 -0.454 0.000 2.202 257 I HA -0.286 3.858 4.170 -0.044 0.000 0.242 257 I C 2.419 178.290 176.117 -0.410 0.000 1.091 257 I CA 1.305 62.280 61.300 -0.541 0.000 1.368 257 I CB -0.192 37.259 38.000 -0.915 0.000 1.058 257 I HN 0.173 nan 8.210 nan 0.000 0.410 258 M N -0.064 119.308 119.600 -0.379 0.000 2.213 258 M HA -0.238 4.216 4.480 -0.044 0.000 0.263 258 M C 2.250 178.443 176.300 -0.179 0.000 1.062 258 M CA 1.691 56.843 55.300 -0.248 0.000 1.105 258 M CB -0.458 32.000 32.600 -0.237 0.000 1.385 258 M HN 0.213 nan 8.290 nan 0.000 0.417 259 E N 0.466 120.563 120.200 -0.172 0.000 2.077 259 E HA -0.185 4.138 4.350 -0.044 0.000 0.193 259 E C 1.986 178.536 176.600 -0.082 0.000 0.989 259 E CA 1.818 58.146 56.400 -0.120 0.000 0.800 259 E CB 0.082 29.708 29.700 -0.124 0.000 0.746 259 E HN 0.496 nan 8.360 nan 0.000 0.452 260 S N 0.066 115.717 115.700 -0.082 0.000 2.423 260 S HA -0.104 4.340 4.470 -0.044 0.000 0.231 260 S C 1.568 176.191 174.600 0.038 0.000 1.014 260 S CA 0.804 58.996 58.200 -0.013 0.000 0.965 260 S CB -0.098 63.108 63.200 0.010 0.000 0.785 260 S HN 0.212 nan 8.310 nan 0.000 0.495 261 E N 0.945 121.159 120.200 0.022 0.000 2.481 261 E HA 0.159 4.483 4.350 -0.044 0.000 0.195 261 E C 1.447 178.059 176.600 0.019 0.000 1.047 261 E CA 0.606 57.046 56.400 0.066 0.000 0.867 261 E CB -0.240 29.500 29.700 0.066 0.000 0.858 261 E HN 0.764 nan 8.360 nan 0.000 0.513 262 G N 1.354 110.147 108.800 -0.013 0.000 2.143 262 G HA2 -0.296 3.638 3.960 -0.044 0.000 0.249 262 G HA3 -0.296 3.638 3.960 -0.044 0.000 0.249 262 G C 1.002 175.888 174.900 -0.024 0.000 0.981 262 G CA 0.476 45.571 45.100 -0.008 0.000 0.665 262 G HN 0.346 nan 8.290 nan 0.000 0.528 263 I N 0.337 120.856 120.570 -0.085 0.000 2.406 263 I HA -0.035 4.109 4.170 -0.044 0.000 0.249 263 I C 2.600 178.749 176.117 0.053 0.000 1.122 263 I CA 0.660 61.900 61.300 -0.100 0.000 1.431 263 I CB -0.256 37.538 38.000 -0.343 0.000 1.087 263 I HN 0.186 nan 8.210 nan 0.000 0.424 264 I N 0.530 121.088 120.570 -0.019 0.000 2.202 264 I HA -0.057 4.087 4.170 -0.044 0.000 0.242 264 I C 1.509 177.521 176.117 -0.175 0.000 1.091 264 I CA 1.213 62.449 61.300 -0.108 0.000 1.368 264 I CB -1.557 36.360 38.000 -0.139 0.000 1.058 264 I HN 0.213 nan 8.210 nan 0.000 0.410 265 G N -1.098 107.645 108.800 -0.094 0.000 3.257 265 G HA2 0.634 4.568 3.960 -0.044 0.000 0.205 265 G HA3 0.634 4.568 3.960 -0.044 0.000 0.205 265 G C -0.550 174.335 174.900 -0.026 0.000 1.234 265 G CA 0.129 45.180 45.100 -0.082 0.000 0.918 265 G HN 0.397 nan 8.290 nan 0.000 0.602 266 G N 0.000 108.788 108.800 -0.020 0.000 5.446 266 G HA2 0.000 3.934 3.960 -0.044 0.000 0.244 266 G HA3 0.000 3.934 3.960 -0.044 0.000 0.244 266 G CA 0.000 45.101 45.100 0.001 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925