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 1o1p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY RGVLSPADKT DATA SEQUENCE NVKAAWGKVG AHAGEYGAEA LERMFLSFPT TKTYFPHFDL SHGSAQVKGH DATA SEQUENCE GKKVADALTN AVAHVDDMPN ALSALSDLHA HKLRVDPVNF KLLSHCLLVT DATA SEQUENCE LAAHLPAEFT PAVHASLDKF LASVSTVLTS KYR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 2.531 123.768 121.223 0.023 0.000 2.628 2 L HA 0.102 4.442 4.340 -0.000 0.000 0.274 2 L C 0.859 177.744 176.870 0.026 0.000 1.209 2 L CA 0.114 54.977 54.840 0.039 0.000 0.930 2 L CB 0.291 42.391 42.059 0.068 0.000 1.183 2 L HN 0.832 nan 8.230 nan 0.000 0.492 3 S N 3.959 119.672 115.700 0.021 0.000 2.608 3 S HA 0.291 4.761 4.470 -0.000 0.000 0.261 3 S C -1.749 172.857 174.600 0.010 0.000 1.314 3 S CA -1.177 57.031 58.200 0.013 0.000 0.992 3 S CB 0.906 64.112 63.200 0.010 0.000 0.935 3 S HN 0.417 nan 8.310 nan 0.000 0.564 4 P HA 0.086 nan 4.420 nan 0.000 0.223 4 P C 1.337 178.635 177.300 -0.003 0.000 1.151 4 P CA 1.394 64.494 63.100 -0.000 0.000 0.787 4 P CB -0.246 31.453 31.700 -0.002 0.000 0.788 5 A N 0.027 122.846 122.820 -0.002 0.000 1.930 5 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 5 A C 1.992 179.574 177.584 -0.004 0.000 1.175 5 A CA 1.701 53.736 52.037 -0.004 0.000 0.627 5 A CB -1.263 17.735 19.000 -0.003 0.000 0.815 5 A HN 0.062 nan 8.150 nan 0.000 0.443 6 D N 0.037 120.438 120.400 0.002 0.000 2.123 6 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 6 D C 1.890 178.182 176.300 -0.014 0.000 0.992 6 D CA 1.478 55.481 54.000 0.005 0.000 0.833 6 D CB -0.233 40.584 40.800 0.027 0.000 0.954 6 D HN 0.488 nan 8.370 nan 0.000 0.455 7 K N -0.015 120.376 120.400 -0.016 0.000 2.097 7 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 7 K C 2.183 178.751 176.600 -0.053 0.000 1.050 7 K CA 1.116 57.376 56.287 -0.044 0.000 0.938 7 K CB -0.088 32.397 32.500 -0.025 0.000 0.718 7 K HN 0.033 nan 8.250 nan 0.000 0.442 8 T N 1.371 115.908 114.554 -0.029 0.000 2.746 8 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 8 T C 1.531 176.220 174.700 -0.018 0.000 1.039 8 T CA 1.346 63.434 62.100 -0.021 0.000 1.142 8 T CB -0.270 68.591 68.868 -0.011 0.000 0.866 8 T HN 0.184 nan 8.240 nan 0.000 0.444 9 N N 0.952 119.642 118.700 -0.017 0.000 2.120 9 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 9 N C 1.971 177.475 175.510 -0.011 0.000 1.024 9 N CA 0.760 53.806 53.050 -0.007 0.000 0.852 9 N CB -0.805 37.678 38.487 -0.006 0.000 1.003 9 N HN 0.205 nan 8.380 nan 0.000 0.424 10 V N 1.383 121.257 119.914 -0.066 0.000 2.343 10 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 10 V C 2.131 178.173 176.094 -0.087 0.000 1.051 10 V CA 1.509 63.718 62.300 -0.151 0.000 1.036 10 V CB -0.349 31.225 31.823 -0.415 0.000 0.654 10 V HN 0.301 nan 8.190 nan 0.000 0.451 11 K N 0.130 120.486 120.400 -0.073 0.000 2.097 11 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 11 K C 2.297 178.927 176.600 0.051 0.000 1.050 11 K CA 1.333 57.617 56.287 -0.006 0.000 0.938 11 K CB -0.382 32.103 32.500 -0.025 0.000 0.718 11 K HN 0.473 nan 8.250 nan 0.000 0.442 12 A N 1.498 124.340 122.820 0.036 0.000 1.877 12 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 12 A C 2.374 180.009 177.584 0.086 0.000 1.186 12 A CA 1.861 53.929 52.037 0.051 0.000 0.620 12 A CB -0.738 18.284 19.000 0.037 0.000 0.822 12 A HN 0.322 nan 8.150 nan 0.000 0.443 13 A N -1.734 121.154 122.820 0.113 0.000 1.902 13 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 13 A C 2.159 179.865 177.584 0.204 0.000 1.181 13 A CA 1.308 53.444 52.037 0.164 0.000 0.623 13 A CB -0.827 18.297 19.000 0.206 0.000 0.818 13 A HN 0.824 nan 8.150 nan 0.000 0.443 14 W N 0.562 121.862 121.300 0.000 0.000 2.418 14 W HA -0.078 4.582 4.660 -0.001 0.000 0.292 14 W C 2.158 178.683 176.519 0.010 0.000 1.213 14 W CA 1.106 58.455 57.345 0.007 0.000 1.283 14 W CB -0.281 29.152 29.460 -0.046 0.000 1.119 14 W HN 0.423 nan 8.180 nan 0.000 0.542 15 G N 1.167 110.044 108.800 0.129 0.000 2.476 15 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.218 15 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.218 15 G C 1.392 176.276 174.900 -0.028 0.000 1.164 15 G CA 1.642 46.762 45.100 0.033 0.000 0.768 15 G HN 0.199 nan 8.290 nan 0.000 0.560 16 K N 0.418 120.819 120.400 0.001 0.000 2.148 16 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 16 K C 2.398 178.976 176.600 -0.035 0.000 1.050 16 K CA 1.165 57.454 56.287 0.003 0.000 0.942 16 K CB -0.540 31.987 32.500 0.045 0.000 0.724 16 K HN 0.175 nan 8.250 nan 0.000 0.446 17 V N 0.529 120.365 119.914 -0.130 0.000 2.287 17 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 17 V C 1.888 177.790 176.094 -0.319 0.000 1.053 17 V CA 1.720 63.865 62.300 -0.259 0.000 1.027 17 V CB -1.548 29.879 31.823 -0.661 0.000 0.646 17 V HN 0.723 nan 8.190 nan 0.000 0.447 18 G N 0.321 108.920 108.800 -0.335 0.000 2.685 18 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.329 18 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.329 18 G C 1.164 175.859 174.900 -0.341 0.000 1.271 18 G CA 1.056 45.996 45.100 -0.266 0.000 1.003 18 G HN 1.194 nan 8.290 nan 0.000 0.549 19 A N -1.065 121.531 122.820 -0.373 0.000 2.167 19 A HA 0.202 4.522 4.320 -0.000 0.000 0.214 19 A C 1.701 178.940 177.584 -0.575 0.000 1.151 19 A CA 1.739 53.516 52.037 -0.433 0.000 0.735 19 A CB -0.392 18.347 19.000 -0.434 0.000 0.802 19 A HN 0.710 nan 8.150 nan 0.000 0.467 20 H N -0.736 118.031 119.070 -0.505 0.000 2.533 20 H HA 0.288 4.844 4.556 -0.000 0.000 0.271 20 H C 2.164 176.966 175.328 -0.876 0.000 1.000 20 H CA 0.564 56.160 56.048 -0.754 0.000 1.149 20 H CB -0.112 28.948 29.762 -1.171 0.000 1.375 20 H HN 0.550 nan 8.280 nan 0.000 0.582 21 A N 1.066 123.560 122.820 -0.543 0.000 1.917 21 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 21 A C 2.768 180.250 177.584 -0.170 0.000 1.182 21 A CA 1.715 53.507 52.037 -0.409 0.000 0.633 21 A CB -1.095 17.728 19.000 -0.295 0.000 0.819 21 A HN 0.462 nan 8.150 nan 0.000 0.448 22 G N -0.532 108.186 108.800 -0.137 0.000 2.421 22 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 22 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 22 G C 1.501 176.385 174.900 -0.026 0.000 1.171 22 G CA 1.179 46.250 45.100 -0.049 0.000 0.775 22 G HN 0.722 nan 8.290 nan 0.000 0.543 23 E N -0.708 119.450 120.200 -0.070 0.000 2.077 23 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 23 E C 2.166 178.846 176.600 0.134 0.000 0.989 23 E CA 0.902 57.304 56.400 0.003 0.000 0.800 23 E CB -0.262 29.421 29.700 -0.029 0.000 0.746 23 E HN 0.463 nan 8.360 nan 0.000 0.452 24 Y N 0.337 120.574 120.300 -0.105 0.000 2.242 24 Y HA 0.025 4.574 4.550 -0.000 0.000 0.291 24 Y C 2.554 178.443 175.900 -0.019 0.000 1.137 24 Y CA 1.034 59.070 58.100 -0.107 0.000 1.181 24 Y CB -1.225 37.137 38.460 -0.163 0.000 0.989 24 Y HN 0.203 nan 8.280 nan 0.000 0.527 25 G N -0.398 108.503 108.800 0.168 0.000 2.418 25 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 25 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 25 G C 1.951 176.889 174.900 0.064 0.000 1.158 25 G CA 1.117 46.287 45.100 0.116 0.000 0.771 25 G HN 0.444 nan 8.290 nan 0.000 0.545 26 A N 0.535 123.395 122.820 0.066 0.000 1.930 26 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 26 A C 2.122 179.738 177.584 0.054 0.000 1.175 26 A CA 1.905 53.974 52.037 0.055 0.000 0.627 26 A CB -0.409 18.619 19.000 0.047 0.000 0.815 26 A HN 0.463 nan 8.150 nan 0.000 0.443 27 E N -0.031 120.217 120.200 0.080 0.000 2.077 27 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 27 E C 2.142 178.755 176.600 0.023 0.000 0.989 27 E CA 1.049 57.495 56.400 0.077 0.000 0.800 27 E CB -0.245 29.519 29.700 0.106 0.000 0.746 27 E HN 0.542 nan 8.360 nan 0.000 0.452 28 A N 0.837 123.665 122.820 0.013 0.000 1.902 28 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 28 A C 2.169 179.688 177.584 -0.108 0.000 1.181 28 A CA 1.202 53.223 52.037 -0.026 0.000 0.623 28 A CB -0.614 18.393 19.000 0.011 0.000 0.818 28 A HN 0.287 nan 8.150 nan 0.000 0.443 29 L N -1.003 120.125 121.223 -0.157 0.000 2.056 29 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 29 L C 2.618 179.172 176.870 -0.527 0.000 1.078 29 L CA 1.828 56.403 54.840 -0.442 0.000 0.749 29 L CB -0.477 41.385 42.059 -0.330 0.000 0.901 29 L HN 0.581 nan 8.230 nan 0.000 0.433 30 E N 0.372 120.493 120.200 -0.132 0.000 2.077 30 E HA -0.230 4.119 4.350 -0.000 0.000 0.193 30 E C 2.360 178.967 176.600 0.012 0.000 0.989 30 E CA 1.108 57.539 56.400 0.052 0.000 0.800 30 E CB 0.098 29.893 29.700 0.158 0.000 0.746 30 E HN 0.321 nan 8.360 nan 0.000 0.452 31 R N -0.026 120.457 120.500 -0.029 0.000 2.081 31 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 31 R C 2.556 178.848 176.300 -0.014 0.000 1.131 31 R CA 1.743 57.829 56.100 -0.023 0.000 0.960 31 R CB -0.376 29.903 30.300 -0.035 0.000 0.856 31 R HN 0.351 nan 8.270 nan 0.000 0.436 32 M N 0.093 119.657 119.600 -0.059 0.000 2.086 32 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 32 M C 1.423 177.779 176.300 0.092 0.000 1.067 32 M CA 1.787 57.111 55.300 0.041 0.000 1.116 32 M CB -0.040 32.475 32.600 -0.141 0.000 1.348 32 M HN 0.016 nan 8.290 nan 0.000 0.407 33 F N 0.547 120.551 119.950 0.091 0.000 2.171 33 F HA -0.170 4.358 4.527 0.002 0.000 0.300 33 F C 2.114 177.939 175.800 0.042 0.000 1.090 33 F CA 1.204 59.244 58.000 0.068 0.000 1.293 33 F CB -1.095 37.918 39.000 0.022 0.000 1.013 33 F HN 0.162 nan 8.300 nan 0.000 0.486 34 L N -1.358 119.969 121.223 0.173 0.000 2.095 34 L HA -0.146 4.193 4.340 -0.000 0.000 0.204 34 L C 2.358 179.201 176.870 -0.046 0.000 1.080 34 L CA 1.138 56.015 54.840 0.061 0.000 0.759 34 L CB -0.483 41.592 42.059 0.027 0.000 0.914 34 L HN -0.001 nan 8.230 nan 0.000 0.439 35 S N -1.019 114.585 115.700 -0.160 0.000 2.425 35 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 35 S C 0.182 174.339 174.600 -0.739 0.000 1.024 35 S CA 0.534 58.427 58.200 -0.512 0.000 0.951 35 S CB 0.112 62.853 63.200 -0.766 0.000 0.796 35 S HN 0.162 nan 8.310 nan 0.000 0.498 36 F N 1.110 121.121 119.950 0.103 0.000 2.550 36 F HA 0.404 4.930 4.527 -0.001 0.000 0.348 36 F C -2.365 173.522 175.800 0.146 0.000 1.219 36 F CA -2.426 55.640 58.000 0.109 0.000 1.203 36 F CB 1.149 40.212 39.000 0.104 0.000 1.436 36 F HN -0.051 nan 8.300 nan 0.000 0.541 37 P HA -0.112 nan 4.420 nan 0.000 0.226 37 P C 1.722 179.139 177.300 0.195 0.000 1.153 37 P CA 1.267 64.483 63.100 0.192 0.000 0.777 37 P CB -0.179 31.587 31.700 0.109 0.000 0.794 38 T N -3.190 111.483 114.554 0.199 0.000 2.929 38 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 38 T C 1.645 176.466 174.700 0.202 0.000 1.085 38 T CA 1.905 64.098 62.100 0.156 0.000 1.125 38 T CB -1.809 67.144 68.868 0.142 0.000 0.874 38 T HN 0.250 nan 8.240 nan 0.000 0.494 39 T N -0.101 114.648 114.554 0.325 0.000 3.007 39 T HA 0.069 4.419 4.350 -0.000 0.000 0.270 39 T C 1.749 176.777 174.700 0.546 0.000 1.107 39 T CA 0.554 62.933 62.100 0.466 0.000 1.118 39 T CB -0.443 68.707 68.868 0.471 0.000 0.889 39 T HN 0.450 nan 8.240 nan 0.000 0.506 40 K N 1.382 122.000 120.400 0.363 0.000 2.362 40 K HA -0.051 4.269 4.320 -0.000 0.000 0.200 40 K C 2.539 179.207 176.600 0.113 0.000 1.046 40 K CA 1.482 57.881 56.287 0.186 0.000 0.952 40 K CB -0.422 32.080 32.500 0.004 0.000 0.753 40 K HN 0.680 nan 8.250 nan 0.000 0.466 41 T N -1.777 112.775 114.554 -0.003 0.000 2.977 41 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 41 T C 1.413 175.914 174.700 -0.333 0.000 1.105 41 T CA 0.881 62.862 62.100 -0.199 0.000 1.116 41 T CB -0.282 68.385 68.868 -0.334 0.000 0.878 41 T HN 0.172 nan 8.240 nan 0.000 0.509 42 Y N -0.007 120.282 120.300 -0.018 0.000 2.511 42 Y HA 0.417 4.968 4.550 0.001 0.000 0.279 42 Y C 0.500 176.077 175.900 -0.538 0.000 1.157 42 Y CA -0.919 57.008 58.100 -0.287 0.000 1.300 42 Y CB 0.053 38.266 38.460 -0.413 0.000 1.052 42 Y HN 0.264 nan 8.280 nan 0.000 0.529 43 F N 0.299 120.247 119.950 -0.004 0.000 2.761 43 F HA 0.349 4.876 4.527 -0.001 0.000 0.367 43 F C -1.795 173.956 175.800 -0.082 0.000 1.386 43 F CA -2.076 55.805 58.000 -0.198 0.000 1.177 43 F CB 0.553 39.245 39.000 -0.512 0.000 1.092 43 F HN -0.116 nan 8.300 nan 0.000 0.517 44 P HA -0.161 nan 4.420 nan 0.000 0.229 44 P C 1.077 178.495 177.300 0.197 0.000 1.160 44 P CA 1.426 64.604 63.100 0.130 0.000 0.777 44 P CB -0.147 31.597 31.700 0.074 0.000 0.814 45 H N -2.865 116.272 119.070 0.110 0.000 2.539 45 H HA 0.221 4.777 4.556 -0.001 0.000 0.269 45 H C -0.135 175.414 175.328 0.368 0.000 0.980 45 H CA -0.579 55.577 56.048 0.181 0.000 1.152 45 H CB -0.695 29.160 29.762 0.154 0.000 1.407 45 H HN -0.010 nan 8.280 nan 0.000 0.564 46 F N 1.745 121.561 119.950 -0.224 0.000 2.470 46 F HA 0.249 4.775 4.527 -0.002 0.000 0.329 46 F C 0.241 175.974 175.800 -0.112 0.000 1.072 46 F CA -1.947 55.935 58.000 -0.195 0.000 0.989 46 F CB 1.522 40.397 39.000 -0.207 0.000 1.193 46 F HN -0.017 nan 8.300 nan 0.000 0.481 47 D N 2.386 122.793 120.400 0.011 0.000 2.336 47 D HA 0.212 4.851 4.640 -0.000 0.000 0.249 47 D C 0.313 176.611 176.300 -0.004 0.000 1.213 47 D CA 0.245 54.238 54.000 -0.011 0.000 0.870 47 D CB 0.463 41.235 40.800 -0.046 0.000 1.076 47 D HN 0.469 nan 8.370 nan 0.000 0.483 48 L N 2.305 123.512 121.223 -0.027 0.000 2.628 48 L HA 0.170 4.510 4.340 -0.000 0.000 0.229 48 L C 0.749 177.620 176.870 0.002 0.000 1.137 48 L CA -0.323 54.476 54.840 -0.068 0.000 0.909 48 L CB -0.174 41.720 42.059 -0.275 0.000 1.137 48 L HN 0.228 nan 8.230 nan 0.000 0.470 49 S N -0.287 115.421 115.700 0.014 0.000 2.561 49 S HA -0.115 4.354 4.470 -0.000 0.000 0.294 49 S C 0.283 174.932 174.600 0.081 0.000 1.294 49 S CA -0.023 58.207 58.200 0.049 0.000 1.055 49 S CB -0.041 63.177 63.200 0.030 0.000 0.819 49 S HN 0.334 nan 8.310 nan 0.000 0.503 50 H N 1.090 120.181 119.070 0.034 0.000 3.125 50 H HA 0.295 4.850 4.556 -0.000 0.000 0.310 50 H C 1.413 176.761 175.328 0.034 0.000 0.980 50 H CA 1.479 57.553 56.048 0.044 0.000 1.422 50 H CB -0.275 29.508 29.762 0.036 0.000 1.432 50 H HN 0.835 nan 8.280 nan 0.000 0.577 51 G N 3.207 111.692 108.800 -0.525 0.000 2.179 51 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.260 51 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.260 51 G C 0.485 175.292 174.900 -0.155 0.000 0.977 51 G CA 0.584 45.449 45.100 -0.392 0.000 0.641 51 G HN 1.170 nan 8.290 nan 0.000 0.533 52 S N 0.088 115.731 115.700 -0.095 0.000 2.558 52 S HA 0.489 4.959 4.470 -0.000 0.000 0.291 52 S C 1.854 176.407 174.600 -0.078 0.000 1.306 52 S CA 0.682 58.840 58.200 -0.070 0.000 1.056 52 S CB 1.383 64.551 63.200 -0.054 0.000 0.836 52 S HN 1.822 nan 8.310 nan 0.000 0.504 53 A N 3.293 126.061 122.820 -0.086 0.000 2.019 53 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 53 A C 2.296 179.814 177.584 -0.111 0.000 1.164 53 A CA 1.599 53.587 52.037 -0.082 0.000 0.644 53 A CB -0.769 18.186 19.000 -0.075 0.000 0.805 53 A HN 0.962 nan 8.150 nan 0.000 0.449 54 Q N -0.611 119.064 119.800 -0.209 0.000 2.046 54 Q HA -0.111 4.228 4.340 -0.000 0.000 0.200 54 Q C 2.144 178.055 176.000 -0.149 0.000 0.975 54 Q CA 1.718 57.271 55.803 -0.417 0.000 0.836 54 Q CB -0.336 27.843 28.738 -0.932 0.000 0.896 54 Q HN 0.477 nan 8.270 nan 0.000 0.428 55 V N 1.373 121.288 119.914 0.001 0.000 2.343 55 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 55 V C 2.072 178.248 176.094 0.137 0.000 1.051 55 V CA 1.823 64.236 62.300 0.188 0.000 1.036 55 V CB -0.465 31.454 31.823 0.159 0.000 0.654 55 V HN 0.307 nan 8.190 nan 0.000 0.451 56 K N 0.109 120.536 120.400 0.046 0.000 2.057 56 K HA -0.123 4.196 4.320 -0.000 0.000 0.207 56 K C 2.275 178.910 176.600 0.058 0.000 1.049 56 K CA 1.511 57.816 56.287 0.031 0.000 0.931 56 K CB -0.675 31.818 32.500 -0.011 0.000 0.714 56 K HN 0.564 nan 8.250 nan 0.000 0.440 57 G N 0.423 109.259 108.800 0.060 0.000 2.421 57 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 57 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 57 G C 1.344 176.352 174.900 0.180 0.000 1.171 57 G CA 1.189 46.340 45.100 0.086 0.000 0.775 57 G HN 0.332 nan 8.290 nan 0.000 0.543 58 H N 0.838 120.004 119.070 0.160 0.000 2.357 58 H HA 0.032 4.588 4.556 0.001 0.000 0.301 58 H C 2.706 178.140 175.328 0.177 0.000 1.082 58 H CA 1.692 57.886 56.048 0.245 0.000 1.342 58 H CB -0.645 29.378 29.762 0.434 0.000 1.389 58 H HN 0.225 nan 8.280 nan 0.000 0.511 59 G N 0.457 109.316 108.800 0.099 0.000 2.469 59 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.219 59 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.219 59 G C 1.741 176.652 174.900 0.017 0.000 1.150 59 G CA 1.112 46.225 45.100 0.021 0.000 0.763 59 G HN 0.495 nan 8.290 nan 0.000 0.561 60 K N 0.480 120.903 120.400 0.039 0.000 2.103 60 K HA 0.020 4.339 4.320 -0.000 0.000 0.204 60 K C 2.422 179.052 176.600 0.051 0.000 1.052 60 K CA 1.024 57.335 56.287 0.039 0.000 0.945 60 K CB -0.140 32.380 32.500 0.032 0.000 0.722 60 K HN 0.209 nan 8.250 nan 0.000 0.443 61 K N 0.318 120.748 120.400 0.050 0.000 2.097 61 K HA -0.085 4.234 4.320 -0.000 0.000 0.205 61 K C 2.013 178.632 176.600 0.031 0.000 1.050 61 K CA 1.253 57.578 56.287 0.063 0.000 0.938 61 K CB -0.038 32.533 32.500 0.119 0.000 0.718 61 K HN -0.007 nan 8.250 nan 0.000 0.442 62 V N 1.523 121.400 119.914 -0.062 0.000 2.295 62 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 62 V C 2.384 178.529 176.094 0.086 0.000 1.049 62 V CA 2.125 64.403 62.300 -0.036 0.000 1.024 62 V CB -0.612 31.142 31.823 -0.115 0.000 0.648 62 V HN 0.359 nan 8.190 nan 0.000 0.447 63 A N -0.478 122.422 122.820 0.134 0.000 1.930 63 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 63 A C 1.975 179.725 177.584 0.276 0.000 1.175 63 A CA 1.892 54.096 52.037 0.280 0.000 0.627 63 A CB -0.613 18.521 19.000 0.224 0.000 0.815 63 A HN 0.536 nan 8.150 nan 0.000 0.443 64 D N 0.203 120.703 120.400 0.167 0.000 2.104 64 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 64 D C 2.209 178.594 176.300 0.142 0.000 0.994 64 D CA 1.680 55.770 54.000 0.150 0.000 0.830 64 D CB -0.383 40.478 40.800 0.103 0.000 0.959 64 D HN 0.424 nan 8.370 nan 0.000 0.452 65 A N 0.251 123.138 122.820 0.111 0.000 1.969 65 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 65 A C 2.390 180.008 177.584 0.056 0.000 1.169 65 A CA 0.693 52.776 52.037 0.077 0.000 0.635 65 A CB -0.603 18.437 19.000 0.066 0.000 0.810 65 A HN 0.205 nan 8.150 nan 0.000 0.445 66 L N -0.806 120.451 121.223 0.056 0.000 2.056 66 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 66 L C 2.776 179.556 176.870 -0.151 0.000 1.078 66 L CA 1.727 56.523 54.840 -0.074 0.000 0.749 66 L CB -0.883 41.062 42.059 -0.191 0.000 0.901 66 L HN 0.332 nan 8.230 nan 0.000 0.433 67 T N -0.496 114.124 114.554 0.110 0.000 2.720 67 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 67 T C 1.698 176.478 174.700 0.133 0.000 1.037 67 T CA 1.788 64.026 62.100 0.231 0.000 1.144 67 T CB -0.357 68.764 68.868 0.421 0.000 0.864 67 T HN 0.290 nan 8.240 nan 0.000 0.444 68 N N 1.578 120.363 118.700 0.141 0.000 2.084 68 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 68 N C 1.973 177.607 175.510 0.207 0.000 1.030 68 N CA 1.759 54.918 53.050 0.181 0.000 0.849 68 N CB -0.620 37.918 38.487 0.084 0.000 1.012 68 N HN 0.367 nan 8.380 nan 0.000 0.423 69 A N 0.144 123.033 122.820 0.115 0.000 1.908 69 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 69 A C 2.516 180.210 177.584 0.184 0.000 1.181 69 A CA 1.779 53.909 52.037 0.155 0.000 0.627 69 A CB -0.938 18.141 19.000 0.131 0.000 0.818 69 A HN 0.186 nan 8.150 nan 0.000 0.445 70 V N -0.320 119.608 119.914 0.023 0.000 2.343 70 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 70 V C 2.910 178.973 176.094 -0.052 0.000 1.051 70 V CA 1.908 64.109 62.300 -0.165 0.000 1.036 70 V CB -1.065 30.534 31.823 -0.373 0.000 0.654 70 V HN 0.603 nan 8.190 nan 0.000 0.451 71 A N -1.798 121.028 122.820 0.011 0.000 2.209 71 A HA -0.081 4.239 4.320 -0.000 0.000 0.212 71 A C 1.316 178.717 177.584 -0.306 0.000 1.158 71 A CA 0.802 52.782 52.037 -0.096 0.000 0.742 71 A CB -0.416 18.548 19.000 -0.061 0.000 0.790 71 A HN 0.751 nan 8.150 nan 0.000 0.472 72 H N -1.628 117.453 119.070 0.017 0.000 2.676 72 H HA 0.179 4.735 4.556 0.000 0.000 0.238 72 H C 0.903 176.249 175.328 0.030 0.000 1.276 72 H CA -0.145 55.916 56.048 0.021 0.000 0.983 72 H CB 0.351 30.125 29.762 0.021 0.000 2.000 72 H HN 0.166 nan 8.280 nan 0.000 0.584 73 V N 0.715 120.687 119.914 0.097 0.000 2.568 73 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 73 V C 1.372 177.514 176.094 0.079 0.000 1.072 73 V CA 2.063 64.424 62.300 0.101 0.000 1.084 73 V CB 0.022 31.869 31.823 0.040 0.000 0.676 73 V HN 0.493 nan 8.190 nan 0.000 0.469 74 D N -1.093 119.341 120.400 0.058 0.000 2.350 74 D HA 0.021 4.661 4.640 -0.000 0.000 0.213 74 D C 0.579 176.906 176.300 0.046 0.000 1.031 74 D CA 0.503 54.528 54.000 0.042 0.000 0.861 74 D CB 0.394 41.209 40.800 0.025 0.000 0.926 74 D HN 0.447 nan 8.370 nan 0.000 0.520 75 D N -0.041 120.401 120.400 0.070 0.000 2.819 75 D HA 0.167 4.807 4.640 -0.000 0.000 0.326 75 D C 1.520 177.848 176.300 0.047 0.000 1.408 75 D CA -0.119 53.917 54.000 0.061 0.000 0.811 75 D CB 0.208 41.060 40.800 0.087 0.000 1.148 75 D HN -0.157 nan 8.370 nan 0.000 0.457 76 M N 0.115 119.736 119.600 0.035 0.000 2.067 76 M HA -0.048 4.432 4.480 -0.000 0.000 0.260 76 M C -0.786 175.498 176.300 -0.026 0.000 1.069 76 M CA 1.761 57.067 55.300 0.009 0.000 1.117 76 M CB -1.098 31.495 32.600 -0.012 0.000 1.334 76 M HN 0.075 nan 8.290 nan 0.000 0.407 77 P HA -0.139 nan 4.420 nan 0.000 0.215 77 P C 0.883 178.165 177.300 -0.031 0.000 1.157 77 P CA 1.418 64.493 63.100 -0.040 0.000 0.874 77 P CB -0.182 31.498 31.700 -0.035 0.000 0.790 78 N N -0.742 117.945 118.700 -0.021 0.000 2.058 78 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 78 N C 1.676 177.160 175.510 -0.045 0.000 1.037 78 N CA 1.682 54.719 53.050 -0.022 0.000 0.848 78 N CB -0.993 37.489 38.487 -0.009 0.000 1.021 78 N HN -0.034 nan 8.380 nan 0.000 0.422 79 A N -0.191 122.589 122.820 -0.065 0.000 2.015 79 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 79 A C 1.729 179.254 177.584 -0.099 0.000 1.163 79 A CA 0.886 52.839 52.037 -0.141 0.000 0.646 79 A CB -0.318 18.558 19.000 -0.206 0.000 0.806 79 A HN 0.326 nan 8.150 nan 0.000 0.448 80 L N -0.873 120.314 121.223 -0.059 0.000 2.769 80 L HA 0.124 4.464 4.340 -0.000 0.000 0.240 80 L C 2.140 178.999 176.870 -0.020 0.000 1.163 80 L CA 0.332 55.148 54.840 -0.040 0.000 0.962 80 L CB 0.111 42.137 42.059 -0.055 0.000 1.258 80 L HN 0.395 nan 8.230 nan 0.000 0.513 81 S N 0.988 116.677 115.700 -0.019 0.000 2.374 81 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 81 S C 2.164 176.778 174.600 0.024 0.000 1.037 81 S CA 1.814 60.013 58.200 -0.001 0.000 1.024 81 S CB 0.150 63.349 63.200 -0.002 0.000 0.861 81 S HN 0.544 nan 8.310 nan 0.000 0.456 82 A N 1.079 123.915 122.820 0.026 0.000 1.930 82 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 82 A C 2.223 179.852 177.584 0.076 0.000 1.175 82 A CA 1.079 53.145 52.037 0.048 0.000 0.627 82 A CB -0.644 18.380 19.000 0.040 0.000 0.815 82 A HN 0.558 nan 8.150 nan 0.000 0.443 83 L N -0.575 120.698 121.223 0.083 0.000 2.056 83 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 83 L C 2.851 179.840 176.870 0.199 0.000 1.078 83 L CA 1.529 56.465 54.840 0.161 0.000 0.749 83 L CB -0.503 41.632 42.059 0.125 0.000 0.901 83 L HN 0.367 nan 8.230 nan 0.000 0.433 84 S N -0.264 115.483 115.700 0.078 0.000 2.365 84 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 84 S C 1.549 176.152 174.600 0.005 0.000 1.039 84 S CA 1.532 59.752 58.200 0.035 0.000 1.033 84 S CB -0.257 62.935 63.200 -0.013 0.000 0.887 84 S HN 0.447 nan 8.310 nan 0.000 0.447 85 D N 0.889 121.301 120.400 0.019 0.000 2.104 85 D HA -0.094 4.546 4.640 -0.000 0.000 0.194 85 D C 1.978 178.262 176.300 -0.026 0.000 0.994 85 D CA 0.850 54.859 54.000 0.016 0.000 0.830 85 D CB -0.400 40.517 40.800 0.194 0.000 0.959 85 D HN 0.234 nan 8.370 nan 0.000 0.452 86 L N 0.453 121.706 121.223 0.050 0.000 2.046 86 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 86 L C 2.043 178.854 176.870 -0.098 0.000 1.077 86 L CA 1.914 56.752 54.840 -0.004 0.000 0.747 86 L CB -0.471 41.587 42.059 -0.003 0.000 0.896 86 L HN 0.035 nan 8.230 nan 0.000 0.432 87 H N -0.978 118.076 119.070 -0.028 0.000 2.395 87 H HA 0.126 4.683 4.556 0.000 0.000 0.299 87 H C 2.167 177.338 175.328 -0.262 0.000 1.070 87 H CA 1.235 57.288 56.048 0.009 0.000 1.356 87 H CB -0.220 29.687 29.762 0.242 0.000 1.401 87 H HN 0.490 nan 8.280 nan 0.000 0.524 88 A N 0.365 122.989 122.820 -0.327 0.000 1.898 88 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 88 A C 1.456 178.638 177.584 -0.671 0.000 1.181 88 A CA 1.657 53.196 52.037 -0.830 0.000 0.620 88 A CB -0.215 18.332 19.000 -0.755 0.000 0.819 88 A HN 0.468 nan 8.150 nan 0.000 0.442 89 H N -1.469 117.487 119.070 -0.190 0.000 2.639 89 H HA 0.238 4.793 4.556 -0.001 0.000 0.267 89 H C 1.452 176.703 175.328 -0.128 0.000 0.958 89 H CA 1.001 56.963 56.048 -0.143 0.000 1.221 89 H CB 0.324 30.033 29.762 -0.087 0.000 1.446 89 H HN 0.507 nan 8.280 nan 0.000 0.512 90 K N -0.015 120.356 120.400 -0.048 0.000 2.363 90 K HA 0.226 4.545 4.320 -0.000 0.000 0.215 90 K C 2.059 178.595 176.600 -0.107 0.000 1.179 90 K CA -0.011 56.239 56.287 -0.062 0.000 0.856 90 K CB 0.546 33.012 32.500 -0.056 0.000 1.371 90 K HN -0.051 nan 8.250 nan 0.000 0.455 91 L N 0.858 121.987 121.223 -0.156 0.000 2.072 91 L HA 0.033 4.372 4.340 -0.000 0.000 0.205 91 L C 0.480 177.295 176.870 -0.092 0.000 1.079 91 L CA 0.691 55.434 54.840 -0.162 0.000 0.752 91 L CB -0.337 41.554 42.059 -0.280 0.000 0.906 91 L HN 0.246 nan 8.230 nan 0.000 0.436 92 R N -0.325 120.108 120.500 -0.113 0.000 3.422 92 R HA -0.134 4.206 4.340 -0.000 0.000 0.267 92 R C -0.588 175.762 176.300 0.083 0.000 1.074 92 R CA -0.181 55.855 56.100 -0.108 0.000 0.718 92 R CB -2.022 28.219 30.300 -0.099 0.000 1.157 92 R HN 0.094 nan 8.270 nan 0.000 0.440 93 V N 1.332 121.291 119.914 0.076 0.000 2.529 93 V HA -0.032 4.088 4.120 -0.000 0.000 0.292 93 V C 1.233 177.427 176.094 0.167 0.000 1.028 93 V CA 0.072 62.252 62.300 -0.200 0.000 1.074 93 V CB 1.000 32.539 31.823 -0.473 0.000 0.958 93 V HN 0.210 nan 8.190 nan 0.000 0.481 94 D N 6.915 127.399 120.400 0.139 0.000 2.493 94 D HA 0.024 4.663 4.640 -0.000 0.000 0.240 94 D C -1.554 174.839 176.300 0.156 0.000 1.142 94 D CA -1.142 52.983 54.000 0.209 0.000 0.872 94 D CB 1.833 42.758 40.800 0.208 0.000 1.173 94 D HN 0.274 nan 8.370 nan 0.000 0.467 95 P HA -0.169 nan 4.420 nan 0.000 0.218 95 P C 1.546 178.926 177.300 0.134 0.000 1.146 95 P CA 0.856 64.005 63.100 0.081 0.000 0.813 95 P CB 0.049 31.628 31.700 -0.201 0.000 0.778 96 V N -2.474 117.474 119.914 0.057 0.000 2.469 96 V HA -0.244 3.876 4.120 -0.000 0.000 0.251 96 V C 1.765 177.857 176.094 -0.004 0.000 1.064 96 V CA 1.976 64.287 62.300 0.017 0.000 1.066 96 V CB -1.457 30.373 31.823 0.012 0.000 0.667 96 V HN 0.127 nan 8.190 nan 0.000 0.461 97 N N -0.034 118.655 118.700 -0.018 0.000 2.457 97 N HA 0.018 4.758 4.740 -0.000 0.000 0.180 97 N C 1.572 176.963 175.510 -0.198 0.000 1.050 97 N CA 1.494 54.469 53.050 -0.125 0.000 0.906 97 N CB -0.249 38.130 38.487 -0.179 0.000 0.968 97 N HN 0.598 nan 8.380 nan 0.000 0.445 98 F N 2.017 121.896 119.950 -0.119 0.000 2.216 98 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 98 F C 2.317 178.051 175.800 -0.111 0.000 1.085 98 F CA 0.978 58.902 58.000 -0.126 0.000 1.326 98 F CB -0.046 38.849 39.000 -0.175 0.000 1.027 98 F HN -0.079 nan 8.300 nan 0.000 0.497 99 K N 0.228 120.653 120.400 0.042 0.000 2.097 99 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 99 K C 1.986 178.544 176.600 -0.070 0.000 1.049 99 K CA 1.205 57.479 56.287 -0.022 0.000 0.933 99 K CB -0.383 32.082 32.500 -0.059 0.000 0.717 99 K HN 0.316 nan 8.250 nan 0.000 0.442 100 L N 0.451 121.570 121.223 -0.173 0.000 2.072 100 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 100 L C 2.397 179.221 176.870 -0.077 0.000 1.079 100 L CA 0.449 55.096 54.840 -0.322 0.000 0.752 100 L CB -0.399 41.337 42.059 -0.538 0.000 0.906 100 L HN 0.139 nan 8.230 nan 0.000 0.436 101 L N -0.601 120.589 121.223 -0.054 0.000 2.093 101 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 101 L C 2.553 179.444 176.870 0.035 0.000 1.085 101 L CA 1.618 56.452 54.840 -0.011 0.000 0.755 101 L CB -0.476 41.552 42.059 -0.052 0.000 0.904 101 L HN 0.061 nan 8.230 nan 0.000 0.435 102 S N -1.209 114.520 115.700 0.049 0.000 2.368 102 S HA -0.276 4.194 4.470 -0.000 0.000 0.225 102 S C 1.941 176.614 174.600 0.121 0.000 1.030 102 S CA 1.478 59.725 58.200 0.078 0.000 0.999 102 S CB -0.618 62.622 63.200 0.066 0.000 0.844 102 S HN 0.768 nan 8.310 nan 0.000 0.459 103 H N 0.556 119.653 119.070 0.044 0.000 2.353 103 H HA -0.066 4.489 4.556 -0.000 0.000 0.300 103 H C 2.052 177.437 175.328 0.095 0.000 1.090 103 H CA 1.808 57.905 56.048 0.082 0.000 1.327 103 H CB -0.704 29.105 29.762 0.078 0.000 1.383 103 H HN 0.379 nan 8.280 nan 0.000 0.508 104 C N -0.056 119.243 119.300 -0.001 0.000 2.450 104 C HA 0.023 4.483 4.460 -0.000 0.000 0.279 104 C C 2.935 177.882 174.990 -0.071 0.000 1.335 104 C CA 0.505 59.476 59.018 -0.077 0.000 1.749 104 C CB -1.066 26.698 27.740 0.039 0.000 1.963 104 C HN 0.548 nan 8.230 nan 0.000 0.501 105 L N 0.122 121.345 121.223 0.001 0.000 2.046 105 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 105 L C 2.588 179.476 176.870 0.030 0.000 1.077 105 L CA 1.350 56.222 54.840 0.054 0.000 0.747 105 L CB -0.477 41.657 42.059 0.126 0.000 0.896 105 L HN 0.364 nan 8.230 nan 0.000 0.432 106 L N -1.044 120.191 121.223 0.020 0.000 2.017 106 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 106 L C 2.497 179.245 176.870 -0.202 0.000 1.073 106 L CA 1.054 55.902 54.840 0.013 0.000 0.745 106 L CB -0.385 41.739 42.059 0.107 0.000 0.894 106 L HN 0.073 nan 8.230 nan 0.000 0.432 107 V N -0.701 119.047 119.914 -0.277 0.000 2.392 107 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 107 V C 2.497 178.405 176.094 -0.309 0.000 1.059 107 V CA 2.288 64.390 62.300 -0.330 0.000 1.051 107 V CB -0.783 30.842 31.823 -0.331 0.000 0.658 107 V HN 0.501 nan 8.190 nan 0.000 0.455 108 T N 0.415 114.838 114.554 -0.219 0.000 2.737 108 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 108 T C 1.881 176.428 174.700 -0.256 0.000 1.038 108 T CA 1.471 63.458 62.100 -0.188 0.000 1.144 108 T CB -0.270 68.537 68.868 -0.101 0.000 0.866 108 T HN 0.315 nan 8.240 nan 0.000 0.434 109 L N 0.809 121.892 121.223 -0.234 0.000 2.046 109 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 109 L C 3.069 179.678 176.870 -0.435 0.000 1.077 109 L CA 1.158 55.865 54.840 -0.222 0.000 0.747 109 L CB -0.724 41.339 42.059 0.007 0.000 0.896 109 L HN 0.236 nan 8.230 nan 0.000 0.432 110 A N 0.211 122.533 122.820 -0.830 0.000 1.902 110 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 110 A C 2.490 179.742 177.584 -0.553 0.000 1.181 110 A CA 1.795 53.146 52.037 -1.144 0.000 0.623 110 A CB -0.672 17.542 19.000 -1.310 0.000 0.818 110 A HN 0.403 nan 8.150 nan 0.000 0.443 111 A N -2.121 120.416 122.820 -0.471 0.000 2.066 111 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 111 A C 1.892 179.158 177.584 -0.529 0.000 1.157 111 A CA 1.365 53.133 52.037 -0.449 0.000 0.670 111 A CB -0.572 18.147 19.000 -0.469 0.000 0.804 111 A HN 0.674 nan 8.150 nan 0.000 0.453 112 H N -1.696 117.164 119.070 -0.351 0.000 2.750 112 H HA 0.322 4.877 4.556 -0.000 0.000 0.263 112 H C -0.063 175.163 175.328 -0.170 0.000 0.964 112 H CA 0.221 56.086 56.048 -0.305 0.000 1.205 112 H CB 0.464 29.877 29.762 -0.582 0.000 1.454 112 H HN 0.291 nan 8.280 nan 0.000 0.503 113 L N 3.108 124.297 121.223 -0.056 0.000 2.825 113 L HA 0.195 4.535 4.340 -0.000 0.000 0.236 113 L C -1.635 175.258 176.870 0.038 0.000 1.301 113 L CA -1.300 53.555 54.840 0.025 0.000 0.977 113 L CB 1.157 43.267 42.059 0.086 0.000 1.300 113 L HN -0.054 nan 8.230 nan 0.000 0.486 114 P HA -0.172 nan 4.420 nan 0.000 0.217 114 P C 1.418 178.759 177.300 0.068 0.000 1.150 114 P CA 1.239 64.353 63.100 0.024 0.000 0.832 114 P CB 0.499 32.196 31.700 -0.006 0.000 0.787 115 A N -0.066 122.791 122.820 0.061 0.000 1.930 115 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 115 A C 2.013 179.645 177.584 0.080 0.000 1.176 115 A CA 1.302 53.376 52.037 0.060 0.000 0.632 115 A CB -0.851 18.175 19.000 0.044 0.000 0.819 115 A HN 0.101 nan 8.150 nan 0.000 0.445 116 E N -1.370 118.893 120.200 0.105 0.000 2.318 116 E HA 0.107 4.457 4.350 -0.000 0.000 0.193 116 E C 0.215 176.909 176.600 0.157 0.000 0.998 116 E CA 0.038 56.506 56.400 0.114 0.000 0.859 116 E CB -0.110 29.662 29.700 0.120 0.000 0.812 116 E HN 0.517 nan 8.360 nan 0.000 0.492 117 F N 2.725 122.690 119.950 0.025 0.000 2.659 117 F HA 0.110 4.637 4.527 -0.000 0.000 0.360 117 F C 0.386 176.215 175.800 0.048 0.000 1.218 117 F CA -0.453 57.564 58.000 0.028 0.000 1.317 117 F CB -0.580 38.412 39.000 -0.013 0.000 1.697 117 F HN -0.183 nan 8.300 nan 0.000 0.637 118 T N 0.588 115.106 114.554 -0.061 0.000 2.816 118 T HA 0.272 4.622 4.350 -0.000 0.000 0.282 118 T C -1.549 173.069 174.700 -0.137 0.000 0.993 118 T CA -1.577 60.491 62.100 -0.054 0.000 0.994 118 T CB 1.142 69.998 68.868 -0.020 0.000 1.025 118 T HN 0.086 nan 8.240 nan 0.000 0.529 119 P HA -0.041 nan 4.420 nan 0.000 0.215 119 P C 1.598 178.835 177.300 -0.105 0.000 1.153 119 P CA 1.581 64.636 63.100 -0.075 0.000 0.853 119 P CB -0.328 31.348 31.700 -0.041 0.000 0.788 120 A N -0.926 121.849 122.820 -0.076 0.000 1.968 120 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 120 A C 2.282 179.827 177.584 -0.066 0.000 1.169 120 A CA 1.369 53.369 52.037 -0.062 0.000 0.638 120 A CB -1.506 17.471 19.000 -0.037 0.000 0.812 120 A HN 0.030 nan 8.150 nan 0.000 0.446 121 V N -0.547 119.314 119.914 -0.089 0.000 2.379 121 V HA -0.266 3.853 4.120 -0.000 0.000 0.245 121 V C 2.360 178.379 176.094 -0.126 0.000 1.044 121 V CA 2.109 64.360 62.300 -0.083 0.000 1.036 121 V CB -1.069 30.715 31.823 -0.066 0.000 0.664 121 V HN 0.850 nan 8.190 nan 0.000 0.453 122 H N 0.482 119.258 119.070 -0.491 0.000 2.289 122 H HA -0.240 4.316 4.556 -0.000 0.000 0.296 122 H C 2.258 177.486 175.328 -0.167 0.000 1.091 122 H CA 1.654 57.364 56.048 -0.563 0.000 1.274 122 H CB 0.079 29.386 29.762 -0.758 0.000 1.364 122 H HN 0.416 nan 8.280 nan 0.000 0.490 123 A N 0.060 122.837 122.820 -0.072 0.000 1.902 123 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 123 A C 2.597 180.195 177.584 0.023 0.000 1.181 123 A CA 1.780 53.780 52.037 -0.062 0.000 0.623 123 A CB -0.682 18.266 19.000 -0.085 0.000 0.818 123 A HN 0.510 nan 8.150 nan 0.000 0.443 124 S N -0.183 115.531 115.700 0.025 0.000 2.368 124 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 124 S C 1.805 176.475 174.600 0.117 0.000 1.029 124 S CA 1.297 59.529 58.200 0.053 0.000 0.988 124 S CB -0.406 62.808 63.200 0.024 0.000 0.838 124 S HN 0.503 nan 8.310 nan 0.000 0.462 125 L N 1.088 122.394 121.223 0.138 0.000 2.093 125 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 125 L C 2.361 179.385 176.870 0.257 0.000 1.085 125 L CA 1.344 56.320 54.840 0.227 0.000 0.755 125 L CB -0.516 41.701 42.059 0.263 0.000 0.904 125 L HN 0.260 nan 8.230 nan 0.000 0.435 126 D N 0.192 120.723 120.400 0.218 0.000 2.097 126 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 126 D C 2.159 178.529 176.300 0.117 0.000 0.989 126 D CA 1.329 55.439 54.000 0.184 0.000 0.827 126 D CB 0.172 41.080 40.800 0.181 0.000 0.966 126 D HN 0.101 nan 8.370 nan 0.000 0.456 127 K N -0.797 119.665 120.400 0.104 0.000 2.097 127 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 127 K C 2.047 178.693 176.600 0.077 0.000 1.049 127 K CA 0.942 57.270 56.287 0.069 0.000 0.933 127 K CB -0.315 32.225 32.500 0.067 0.000 0.717 127 K HN 0.224 nan 8.250 nan 0.000 0.442 128 F N 1.704 121.648 119.950 -0.010 0.000 2.146 128 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 128 F C 1.664 177.436 175.800 -0.048 0.000 1.096 128 F CA 1.173 59.151 58.000 -0.036 0.000 1.275 128 F CB -0.149 38.826 39.000 -0.042 0.000 1.008 128 F HN -0.138 nan 8.300 nan 0.000 0.480 129 L N 0.027 121.181 121.223 -0.116 0.000 2.093 129 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 129 L C 2.796 179.542 176.870 -0.207 0.000 1.085 129 L CA 0.995 55.699 54.840 -0.226 0.000 0.755 129 L CB -1.203 40.856 42.059 -0.001 0.000 0.904 129 L HN 0.246 nan 8.230 nan 0.000 0.435 130 A N -0.511 122.237 122.820 -0.121 0.000 1.933 130 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 130 A C 2.512 179.982 177.584 -0.190 0.000 1.175 130 A CA 2.046 54.008 52.037 -0.126 0.000 0.628 130 A CB -0.495 18.460 19.000 -0.075 0.000 0.814 130 A HN 0.373 nan 8.150 nan 0.000 0.444 131 S N -0.466 115.104 115.700 -0.216 0.000 2.368 131 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 131 S C 1.890 176.305 174.600 -0.308 0.000 1.029 131 S CA 1.261 59.325 58.200 -0.227 0.000 0.988 131 S CB -0.437 62.660 63.200 -0.171 0.000 0.838 131 S HN 0.338 nan 8.310 nan 0.000 0.462 132 V N 1.962 121.602 119.914 -0.456 0.000 2.287 132 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 132 V C 2.428 178.314 176.094 -0.346 0.000 1.053 132 V CA 2.014 64.051 62.300 -0.439 0.000 1.027 132 V CB -0.943 30.538 31.823 -0.570 0.000 0.646 132 V HN 0.438 nan 8.190 nan 0.000 0.447 133 S N -0.655 114.853 115.700 -0.319 0.000 2.382 133 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 133 S C 2.056 176.360 174.600 -0.493 0.000 1.027 133 S CA 1.837 59.801 58.200 -0.392 0.000 0.991 133 S CB -0.409 62.655 63.200 -0.226 0.000 0.823 133 S HN 0.679 nan 8.310 nan 0.000 0.469 134 T N 2.133 116.477 114.554 -0.350 0.000 2.708 134 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 134 T C 1.948 176.466 174.700 -0.304 0.000 1.037 134 T CA 1.291 63.203 62.100 -0.312 0.000 1.146 134 T CB -0.373 68.359 68.868 -0.228 0.000 0.865 134 T HN 0.203 nan 8.240 nan 0.000 0.435 135 V N 1.550 121.301 119.914 -0.271 0.000 2.358 135 V HA -0.074 4.045 4.120 -0.000 0.000 0.246 135 V C 2.451 178.400 176.094 -0.241 0.000 1.047 135 V CA 1.356 63.526 62.300 -0.215 0.000 1.035 135 V CB -0.652 31.064 31.823 -0.177 0.000 0.658 135 V HN 0.453 nan 8.190 nan 0.000 0.452 136 L N 0.755 121.772 121.223 -0.343 0.000 2.275 136 L HA -0.105 4.234 4.340 -0.000 0.000 0.215 136 L C 2.222 178.847 176.870 -0.409 0.000 1.119 136 L CA 1.851 56.465 54.840 -0.376 0.000 0.790 136 L CB -0.741 41.006 42.059 -0.520 0.000 0.919 136 L HN 0.605 nan 8.230 nan 0.000 0.443 137 T N -5.704 108.517 114.554 -0.556 0.000 3.092 137 T HA 0.046 4.396 4.350 -0.000 0.000 0.258 137 T C 1.644 176.180 174.700 -0.275 0.000 1.031 137 T CA 0.381 62.100 62.100 -0.635 0.000 0.925 137 T CB 0.177 68.453 68.868 -0.986 0.000 1.036 137 T HN 0.281 nan 8.240 nan 0.000 0.544 138 S N 1.725 117.322 115.700 -0.171 0.000 2.481 138 S HA 0.102 4.572 4.470 -0.000 0.000 0.231 138 S C 1.594 176.183 174.600 -0.019 0.000 0.996 138 S CA 0.071 58.208 58.200 -0.105 0.000 0.942 138 S CB -0.359 62.778 63.200 -0.106 0.000 0.768 138 S HN 0.491 nan 8.310 nan 0.000 0.520 139 K N -0.413 120.006 120.400 0.031 0.000 2.372 139 K HA 0.237 4.557 4.320 -0.000 0.000 0.200 139 K C 0.518 177.155 176.600 0.061 0.000 1.022 139 K CA -0.190 56.114 56.287 0.029 0.000 1.125 139 K CB -0.030 32.450 32.500 -0.033 0.000 0.855 139 K HN 0.267 nan 8.250 nan 0.000 0.524 140 Y N 1.233 121.464 120.300 -0.116 0.000 2.207 140 Y HA -0.165 4.385 4.550 0.000 0.000 0.287 140 Y C 1.986 177.865 175.900 -0.036 0.000 1.156 140 Y CA 1.419 59.469 58.100 -0.083 0.000 1.182 140 Y CB 0.143 38.559 38.460 -0.074 0.000 0.979 140 Y HN -0.000 nan 8.280 nan 0.000 0.521 141 R N -2.177 118.401 120.500 0.129 0.000 2.573 141 R HA 0.314 4.653 4.340 -0.000 0.000 0.224 141 R C 0.968 177.297 176.300 0.047 0.000 0.904 141 R CA 0.549 56.691 56.100 0.070 0.000 0.995 141 R CB 0.840 31.173 30.300 0.056 0.000 1.430 141 R HN 0.322 nan 8.270 nan 0.000 0.631 142 G N 1.346 110.170 108.800 0.039 0.000 2.693 142 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.226 142 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.226 142 G C -0.042 174.863 174.900 0.008 0.000 1.354 142 G CA -0.379 44.734 45.100 0.022 0.000 0.873 142 G HN 0.018 nan 8.290 nan 0.000 0.562 143 V N 0.420 120.337 119.914 0.005 0.000 3.489 143 V HA 0.454 4.574 4.120 -0.000 0.000 0.297 143 V C 1.571 177.675 176.094 0.017 0.000 1.071 143 V CA -0.350 61.953 62.300 0.003 0.000 1.074 143 V CB 0.887 32.710 31.823 -0.000 0.000 1.188 143 V HN 0.711 nan 8.190 nan 0.000 0.458 144 L N 2.421 123.659 121.223 0.026 0.000 2.418 144 L HA 0.223 4.563 4.340 -0.000 0.000 0.274 144 L C 0.845 177.730 176.870 0.025 0.000 1.135 144 L CA 0.283 55.147 54.840 0.039 0.000 0.870 144 L CB 0.732 42.830 42.059 0.066 0.000 1.154 144 L HN 0.930 nan 8.230 nan 0.000 0.462 145 S N 3.549 119.262 115.700 0.020 0.000 2.645 145 S HA 0.357 4.827 4.470 -0.000 0.000 0.266 145 S C -1.833 172.772 174.600 0.007 0.000 1.258 145 S CA -1.200 57.007 58.200 0.012 0.000 0.990 145 S CB 1.107 64.314 63.200 0.010 0.000 0.967 145 S HN 0.390 nan 8.310 nan 0.000 0.556 146 P HA 0.062 nan 4.420 nan 0.000 0.218 146 P C 1.422 178.720 177.300 -0.004 0.000 1.149 146 P CA 1.542 64.641 63.100 -0.002 0.000 0.817 146 P CB -0.260 31.438 31.700 -0.002 0.000 0.785 147 A N 0.032 122.850 122.820 -0.002 0.000 1.898 147 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 147 A C 2.005 179.586 177.584 -0.005 0.000 1.181 147 A CA 1.837 53.872 52.037 -0.004 0.000 0.620 147 A CB -1.312 17.686 19.000 -0.003 0.000 0.819 147 A HN 0.072 nan 8.150 nan 0.000 0.442 148 D N -0.037 120.363 120.400 0.001 0.000 2.097 148 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 148 D C 1.910 178.200 176.300 -0.018 0.000 0.989 148 D CA 1.492 55.494 54.000 0.004 0.000 0.827 148 D CB -0.291 40.524 40.800 0.024 0.000 0.966 148 D HN 0.470 nan 8.370 nan 0.000 0.456 149 K N 0.039 120.427 120.400 -0.019 0.000 2.063 149 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 149 K C 2.187 178.754 176.600 -0.055 0.000 1.048 149 K CA 1.328 57.587 56.287 -0.047 0.000 0.928 149 K CB -0.146 32.337 32.500 -0.028 0.000 0.713 149 K HN 0.061 nan 8.250 nan 0.000 0.442 150 T N 1.227 115.763 114.554 -0.030 0.000 2.746 150 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 150 T C 1.556 176.244 174.700 -0.019 0.000 1.039 150 T CA 1.329 63.416 62.100 -0.022 0.000 1.142 150 T CB -0.246 68.615 68.868 -0.011 0.000 0.866 150 T HN 0.190 nan 8.240 nan 0.000 0.444 151 N N 0.850 119.539 118.700 -0.018 0.000 2.142 151 N HA -0.048 4.692 4.740 -0.000 0.000 0.186 151 N C 1.985 177.489 175.510 -0.009 0.000 1.023 151 N CA 0.732 53.779 53.050 -0.005 0.000 0.852 151 N CB -0.716 37.769 38.487 -0.003 0.000 0.998 151 N HN 0.202 nan 8.380 nan 0.000 0.424 152 V N 1.563 121.437 119.914 -0.067 0.000 2.343 152 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 152 V C 2.165 178.205 176.094 -0.091 0.000 1.051 152 V CA 1.471 63.680 62.300 -0.152 0.000 1.036 152 V CB -0.346 31.211 31.823 -0.443 0.000 0.654 152 V HN 0.304 nan 8.190 nan 0.000 0.451 153 K N 0.193 120.546 120.400 -0.079 0.000 2.097 153 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 153 K C 2.324 178.955 176.600 0.052 0.000 1.050 153 K CA 1.391 57.670 56.287 -0.014 0.000 0.938 153 K CB -0.383 32.100 32.500 -0.029 0.000 0.718 153 K HN 0.471 nan 8.250 nan 0.000 0.442 154 A N 1.577 124.419 122.820 0.037 0.000 1.877 154 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 154 A C 2.381 180.017 177.584 0.086 0.000 1.186 154 A CA 1.828 53.896 52.037 0.052 0.000 0.620 154 A CB -0.668 18.355 19.000 0.037 0.000 0.822 154 A HN 0.324 nan 8.150 nan 0.000 0.443 155 A N -1.692 121.197 122.820 0.114 0.000 1.902 155 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 155 A C 2.149 179.856 177.584 0.205 0.000 1.181 155 A CA 1.306 53.441 52.037 0.163 0.000 0.623 155 A CB -0.812 18.311 19.000 0.205 0.000 0.818 155 A HN 0.827 nan 8.150 nan 0.000 0.443 156 W N 0.533 121.836 121.300 0.005 0.000 2.418 156 W HA -0.080 4.580 4.660 -0.000 0.000 0.292 156 W C 2.162 178.687 176.519 0.011 0.000 1.213 156 W CA 1.166 58.517 57.345 0.011 0.000 1.283 156 W CB -0.302 29.135 29.460 -0.038 0.000 1.119 156 W HN 0.419 nan 8.180 nan 0.000 0.542 157 G N 1.007 109.886 108.800 0.131 0.000 2.440 157 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.218 157 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.218 157 G C 1.401 176.283 174.900 -0.030 0.000 1.154 157 G CA 1.512 46.632 45.100 0.033 0.000 0.767 157 G HN 0.126 nan 8.290 nan 0.000 0.552 158 K N 0.491 120.892 120.400 0.001 0.000 2.211 158 K HA 0.046 4.366 4.320 -0.000 0.000 0.203 158 K C 2.388 178.975 176.600 -0.022 0.000 1.050 158 K CA 0.954 57.245 56.287 0.008 0.000 0.945 158 K CB -0.562 31.967 32.500 0.048 0.000 0.732 158 K HN 0.202 nan 8.250 nan 0.000 0.451 159 V N 0.028 119.867 119.914 -0.126 0.000 2.358 159 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 159 V C 1.835 177.727 176.094 -0.336 0.000 1.047 159 V CA 1.495 63.637 62.300 -0.263 0.000 1.035 159 V CB -1.327 30.105 31.823 -0.651 0.000 0.658 159 V HN 0.680 nan 8.190 nan 0.000 0.452 160 G N 0.475 109.068 108.800 -0.345 0.000 2.685 160 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.329 160 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.329 160 G C 1.233 175.908 174.900 -0.375 0.000 1.271 160 G CA 1.073 46.002 45.100 -0.285 0.000 1.003 160 G HN 1.099 nan 8.290 nan 0.000 0.549 161 A N -1.079 121.465 122.820 -0.459 0.000 2.119 161 A HA 0.136 4.455 4.320 -0.000 0.000 0.217 161 A C 1.752 178.977 177.584 -0.598 0.000 1.153 161 A CA 1.919 53.657 52.037 -0.497 0.000 0.692 161 A CB -0.460 18.235 19.000 -0.508 0.000 0.799 161 A HN 0.742 nan 8.150 nan 0.000 0.458 162 H N -0.702 118.071 119.070 -0.495 0.000 2.533 162 H HA 0.316 4.872 4.556 -0.000 0.000 0.271 162 H C 2.158 176.950 175.328 -0.893 0.000 1.000 162 H CA 0.551 56.151 56.048 -0.747 0.000 1.149 162 H CB -0.266 28.807 29.762 -1.148 0.000 1.375 162 H HN 0.539 nan 8.280 nan 0.000 0.582 163 A N 1.249 123.731 122.820 -0.563 0.000 1.917 163 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 163 A C 2.771 180.246 177.584 -0.183 0.000 1.182 163 A CA 1.780 53.559 52.037 -0.431 0.000 0.633 163 A CB -1.132 17.689 19.000 -0.300 0.000 0.819 163 A HN 0.471 nan 8.150 nan 0.000 0.448 164 G N -0.967 107.748 108.800 -0.140 0.000 2.421 164 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 164 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 164 G C 1.470 176.353 174.900 -0.028 0.000 1.171 164 G CA 1.098 46.168 45.100 -0.049 0.000 0.775 164 G HN 0.640 nan 8.290 nan 0.000 0.543 165 E N -0.760 119.398 120.200 -0.070 0.000 2.085 165 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 165 E C 2.248 178.928 176.600 0.133 0.000 0.994 165 E CA 1.029 57.433 56.400 0.006 0.000 0.801 165 E CB -0.148 29.540 29.700 -0.021 0.000 0.743 165 E HN 0.502 nan 8.360 nan 0.000 0.453 166 Y N -0.417 119.811 120.300 -0.120 0.000 2.242 166 Y HA -0.002 4.548 4.550 0.000 0.000 0.291 166 Y C 2.393 178.270 175.900 -0.039 0.000 1.137 166 Y CA 1.060 59.080 58.100 -0.134 0.000 1.181 166 Y CB -1.172 37.168 38.460 -0.200 0.000 0.989 166 Y HN 0.138 nan 8.280 nan 0.000 0.527 167 G N -0.446 108.447 108.800 0.155 0.000 2.422 167 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 167 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 167 G C 1.941 176.874 174.900 0.056 0.000 1.146 167 G CA 1.043 46.207 45.100 0.106 0.000 0.769 167 G HN 0.440 nan 8.290 nan 0.000 0.547 168 A N 0.575 123.431 122.820 0.059 0.000 1.930 168 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 168 A C 2.119 179.727 177.584 0.040 0.000 1.175 168 A CA 1.882 53.948 52.037 0.048 0.000 0.627 168 A CB -0.401 18.627 19.000 0.047 0.000 0.815 168 A HN 0.458 nan 8.150 nan 0.000 0.443 169 E N -0.004 120.233 120.200 0.062 0.000 2.077 169 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 169 E C 2.130 178.732 176.600 0.004 0.000 0.989 169 E CA 1.034 57.468 56.400 0.056 0.000 0.800 169 E CB -0.244 29.505 29.700 0.082 0.000 0.746 169 E HN 0.536 nan 8.360 nan 0.000 0.452 170 A N 1.046 123.864 122.820 -0.004 0.000 1.902 170 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 170 A C 2.199 179.710 177.584 -0.122 0.000 1.181 170 A CA 1.227 53.240 52.037 -0.041 0.000 0.623 170 A CB -0.685 18.315 19.000 0.000 0.000 0.818 170 A HN 0.300 nan 8.150 nan 0.000 0.443 171 L N -0.874 120.245 121.223 -0.174 0.000 2.017 171 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 171 L C 2.685 179.216 176.870 -0.565 0.000 1.073 171 L CA 1.966 56.524 54.840 -0.470 0.000 0.745 171 L CB -0.598 41.254 42.059 -0.345 0.000 0.894 171 L HN 0.623 nan 8.230 nan 0.000 0.432 172 E N 0.454 120.555 120.200 -0.165 0.000 2.085 172 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 172 E C 2.352 178.949 176.600 -0.006 0.000 0.994 172 E CA 1.297 57.712 56.400 0.025 0.000 0.801 172 E CB 0.067 29.839 29.700 0.120 0.000 0.743 172 E HN 0.346 nan 8.360 nan 0.000 0.453 173 R N -0.089 120.381 120.500 -0.050 0.000 2.081 173 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 173 R C 2.576 178.858 176.300 -0.030 0.000 1.131 173 R CA 1.740 57.816 56.100 -0.040 0.000 0.960 173 R CB -0.362 29.907 30.300 -0.052 0.000 0.856 173 R HN 0.360 nan 8.270 nan 0.000 0.436 174 M N 0.074 119.632 119.600 -0.071 0.000 2.086 174 M HA -0.161 4.318 4.480 -0.000 0.000 0.261 174 M C 1.418 177.789 176.300 0.118 0.000 1.067 174 M CA 1.763 57.093 55.300 0.050 0.000 1.116 174 M CB -0.028 32.496 32.600 -0.126 0.000 1.348 174 M HN 0.010 nan 8.290 nan 0.000 0.407 175 F N 0.641 120.647 119.950 0.093 0.000 2.171 175 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 175 F C 2.099 177.924 175.800 0.042 0.000 1.090 175 F CA 1.177 59.218 58.000 0.068 0.000 1.293 175 F CB -1.124 37.887 39.000 0.019 0.000 1.013 175 F HN 0.172 nan 8.300 nan 0.000 0.486 176 L N -1.553 119.775 121.223 0.175 0.000 2.131 176 L HA -0.107 4.232 4.340 -0.000 0.000 0.206 176 L C 2.333 179.177 176.870 -0.044 0.000 1.087 176 L CA 0.994 55.872 54.840 0.063 0.000 0.767 176 L CB -0.599 41.477 42.059 0.029 0.000 0.917 176 L HN -0.004 nan 8.230 nan 0.000 0.441 177 S N -0.796 114.806 115.700 -0.163 0.000 2.425 177 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 177 S C 0.238 174.405 174.600 -0.723 0.000 1.024 177 S CA 0.633 58.529 58.200 -0.507 0.000 0.951 177 S CB 0.104 62.843 63.200 -0.768 0.000 0.796 177 S HN 0.168 nan 8.310 nan 0.000 0.498 178 F N 1.151 121.165 119.950 0.107 0.000 2.550 178 F HA 0.396 4.923 4.527 -0.001 0.000 0.348 178 F C -2.258 173.631 175.800 0.148 0.000 1.219 178 F CA -2.514 55.554 58.000 0.113 0.000 1.203 178 F CB 1.097 40.163 39.000 0.110 0.000 1.436 178 F HN -0.058 nan 8.300 nan 0.000 0.541 179 P HA -0.142 nan 4.420 nan 0.000 0.222 179 P C 1.667 179.084 177.300 0.195 0.000 1.147 179 P CA 1.419 64.632 63.100 0.189 0.000 0.790 179 P CB -0.237 31.529 31.700 0.110 0.000 0.780 180 T N -3.131 111.547 114.554 0.206 0.000 2.929 180 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 180 T C 1.671 176.508 174.700 0.228 0.000 1.085 180 T CA 1.887 64.088 62.100 0.169 0.000 1.125 180 T CB -1.772 67.187 68.868 0.152 0.000 0.874 180 T HN 0.261 nan 8.240 nan 0.000 0.494 181 T N 0.060 114.819 114.554 0.341 0.000 2.962 181 T HA 0.060 4.409 4.350 -0.000 0.000 0.270 181 T C 1.781 176.806 174.700 0.543 0.000 1.088 181 T CA 0.563 62.956 62.100 0.489 0.000 1.127 181 T CB -0.451 68.710 68.868 0.490 0.000 0.883 181 T HN 0.433 nan 8.240 nan 0.000 0.493 182 K N 1.393 121.994 120.400 0.335 0.000 2.280 182 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 182 K C 2.538 179.201 176.600 0.105 0.000 1.047 182 K CA 1.623 57.986 56.287 0.126 0.000 0.942 182 K CB -0.522 31.969 32.500 -0.015 0.000 0.739 182 K HN 0.697 nan 8.250 nan 0.000 0.457 183 T N -1.821 112.743 114.554 0.017 0.000 3.025 183 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 183 T C 1.400 175.915 174.700 -0.308 0.000 1.126 183 T CA 0.879 62.873 62.100 -0.177 0.000 1.105 183 T CB -0.289 68.389 68.868 -0.316 0.000 0.884 183 T HN 0.185 nan 8.240 nan 0.000 0.522 184 Y N 0.018 120.320 120.300 0.003 0.000 2.511 184 Y HA 0.422 4.971 4.550 -0.000 0.000 0.279 184 Y C 0.388 175.999 175.900 -0.482 0.000 1.157 184 Y CA -0.928 57.022 58.100 -0.250 0.000 1.300 184 Y CB 0.107 38.355 38.460 -0.355 0.000 1.052 184 Y HN 0.251 nan 8.280 nan 0.000 0.529 185 F N 0.296 120.231 119.950 -0.026 0.000 2.623 185 F HA 0.350 4.876 4.527 -0.000 0.000 0.361 185 F C -1.857 173.915 175.800 -0.046 0.000 1.469 185 F CA -2.195 55.694 58.000 -0.184 0.000 1.126 185 F CB 0.649 39.293 39.000 -0.594 0.000 1.221 185 F HN -0.128 nan 8.300 nan 0.000 0.536 186 P HA -0.168 nan 4.420 nan 0.000 0.223 186 P C 1.137 178.567 177.300 0.216 0.000 1.151 186 P CA 1.466 64.652 63.100 0.143 0.000 0.787 186 P CB -0.124 31.617 31.700 0.068 0.000 0.788 187 H N -2.755 116.376 119.070 0.102 0.000 2.539 187 H HA 0.210 4.766 4.556 -0.000 0.000 0.267 187 H C -0.094 175.451 175.328 0.361 0.000 0.982 187 H CA -0.604 55.550 56.048 0.178 0.000 1.146 187 H CB -0.797 29.057 29.762 0.153 0.000 1.382 187 H HN -0.001 nan 8.280 nan 0.000 0.577 188 F N 1.646 121.468 119.950 -0.213 0.000 2.470 188 F HA 0.260 4.787 4.527 -0.000 0.000 0.329 188 F C 0.447 176.176 175.800 -0.119 0.000 1.072 188 F CA -1.935 55.940 58.000 -0.209 0.000 0.989 188 F CB 1.445 40.308 39.000 -0.228 0.000 1.193 188 F HN -0.025 nan 8.300 nan 0.000 0.481 189 D N 2.702 123.110 120.400 0.013 0.000 2.325 189 D HA 0.200 4.839 4.640 -0.000 0.000 0.251 189 D C 0.287 176.582 176.300 -0.009 0.000 1.196 189 D CA 0.170 54.162 54.000 -0.013 0.000 0.866 189 D CB 0.680 41.451 40.800 -0.049 0.000 1.101 189 D HN 0.501 nan 8.370 nan 0.000 0.476 190 L N 2.327 123.535 121.223 -0.024 0.000 2.667 190 L HA 0.138 4.478 4.340 -0.000 0.000 0.232 190 L C 0.918 177.798 176.870 0.017 0.000 1.138 190 L CA -0.323 54.484 54.840 -0.054 0.000 0.921 190 L CB 0.030 41.938 42.059 -0.251 0.000 1.180 190 L HN 0.167 nan 8.230 nan 0.000 0.487 191 S N -0.957 114.755 115.700 0.020 0.000 2.569 191 S HA -0.049 4.421 4.470 -0.000 0.000 0.274 191 S C 0.114 174.764 174.600 0.083 0.000 1.353 191 S CA -0.249 57.983 58.200 0.053 0.000 1.023 191 S CB 0.250 63.470 63.200 0.033 0.000 0.876 191 S HN 0.284 nan 8.310 nan 0.000 0.540 192 H N 0.222 119.311 119.070 0.031 0.000 2.964 192 H HA 0.379 4.935 4.556 -0.000 0.000 0.328 192 H C 1.384 176.727 175.328 0.025 0.000 1.030 192 H CA 1.375 57.444 56.048 0.035 0.000 1.445 192 H CB -0.252 29.526 29.762 0.027 0.000 1.449 192 H HN 0.842 nan 8.280 nan 0.000 0.581 193 G N 3.091 111.513 108.800 -0.631 0.000 2.179 193 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 193 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 193 G C 0.471 175.270 174.900 -0.169 0.000 0.977 193 G CA 0.441 45.303 45.100 -0.395 0.000 0.641 193 G HN 0.942 nan 8.290 nan 0.000 0.533 194 S N 0.281 115.914 115.700 -0.112 0.000 2.549 194 S HA 0.544 5.014 4.470 -0.000 0.000 0.286 194 S C 1.799 176.348 174.600 -0.086 0.000 1.314 194 S CA 0.710 58.862 58.200 -0.079 0.000 1.062 194 S CB 1.139 64.306 63.200 -0.055 0.000 0.865 194 S HN 1.679 nan 8.310 nan 0.000 0.498 195 A N 4.215 126.977 122.820 -0.096 0.000 2.066 195 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 195 A C 2.125 179.632 177.584 -0.128 0.000 1.157 195 A CA 1.112 53.094 52.037 -0.090 0.000 0.670 195 A CB -0.480 18.472 19.000 -0.080 0.000 0.804 195 A HN 0.950 nan 8.150 nan 0.000 0.453 196 Q N -0.479 119.182 119.800 -0.232 0.000 2.079 196 Q HA -0.102 4.237 4.340 -0.000 0.000 0.200 196 Q C 2.095 177.945 176.000 -0.250 0.000 0.974 196 Q CA 1.638 57.157 55.803 -0.474 0.000 0.840 196 Q CB -0.318 27.830 28.738 -0.983 0.000 0.898 196 Q HN 0.484 nan 8.270 nan 0.000 0.430 197 V N 1.457 121.338 119.914 -0.055 0.000 2.295 197 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 197 V C 2.102 178.275 176.094 0.131 0.000 1.049 197 V CA 1.821 64.222 62.300 0.169 0.000 1.024 197 V CB -0.508 31.413 31.823 0.164 0.000 0.648 197 V HN 0.303 nan 8.190 nan 0.000 0.447 198 K N 0.243 120.667 120.400 0.041 0.000 2.032 198 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 198 K C 2.277 178.911 176.600 0.058 0.000 1.048 198 K CA 1.623 57.930 56.287 0.033 0.000 0.927 198 K CB -0.746 31.750 32.500 -0.007 0.000 0.712 198 K HN 0.565 nan 8.250 nan 0.000 0.441 199 G N 0.357 109.188 108.800 0.052 0.000 2.422 199 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 199 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 199 G C 1.334 176.337 174.900 0.172 0.000 1.146 199 G CA 1.181 46.328 45.100 0.078 0.000 0.769 199 G HN 0.350 nan 8.290 nan 0.000 0.547 200 H N 0.703 119.861 119.070 0.148 0.000 2.363 200 H HA 0.059 4.615 4.556 -0.000 0.000 0.301 200 H C 2.689 178.129 175.328 0.187 0.000 1.074 200 H CA 1.656 57.853 56.048 0.248 0.000 1.354 200 H CB -0.583 29.453 29.762 0.457 0.000 1.397 200 H HN 0.201 nan 8.280 nan 0.000 0.516 201 G N 0.402 109.252 108.800 0.083 0.000 2.450 201 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 201 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 201 G C 1.730 176.636 174.900 0.011 0.000 1.130 201 G CA 0.845 45.948 45.100 0.005 0.000 0.760 201 G HN 0.446 nan 8.290 nan 0.000 0.557 202 K N 0.476 120.897 120.400 0.035 0.000 2.057 202 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 202 K C 2.456 179.084 176.600 0.046 0.000 1.050 202 K CA 1.091 57.400 56.287 0.038 0.000 0.935 202 K CB -0.141 32.381 32.500 0.036 0.000 0.715 202 K HN 0.191 nan 8.250 nan 0.000 0.439 203 K N 0.212 120.636 120.400 0.041 0.000 2.057 203 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 203 K C 2.036 178.651 176.600 0.025 0.000 1.049 203 K CA 1.367 57.687 56.287 0.054 0.000 0.931 203 K CB -0.064 32.500 32.500 0.106 0.000 0.714 203 K HN 0.002 nan 8.250 nan 0.000 0.440 204 V N 1.446 121.322 119.914 -0.064 0.000 2.295 204 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 204 V C 2.393 178.535 176.094 0.081 0.000 1.049 204 V CA 2.062 64.344 62.300 -0.030 0.000 1.024 204 V CB -0.648 31.113 31.823 -0.103 0.000 0.648 204 V HN 0.353 nan 8.190 nan 0.000 0.447 205 A N -0.198 122.698 122.820 0.125 0.000 1.902 205 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 205 A C 1.965 179.717 177.584 0.280 0.000 1.181 205 A CA 2.029 54.228 52.037 0.270 0.000 0.623 205 A CB -0.619 18.511 19.000 0.217 0.000 0.818 205 A HN 0.540 nan 8.150 nan 0.000 0.443 206 D N 0.074 120.575 120.400 0.168 0.000 2.144 206 D HA -0.031 4.608 4.640 -0.000 0.000 0.199 206 D C 2.208 178.589 176.300 0.135 0.000 0.984 206 D CA 1.469 55.561 54.000 0.152 0.000 0.834 206 D CB -0.412 40.449 40.800 0.103 0.000 0.955 206 D HN 0.420 nan 8.370 nan 0.000 0.465 207 A N 0.453 123.336 122.820 0.104 0.000 1.933 207 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 207 A C 2.337 179.950 177.584 0.047 0.000 1.175 207 A CA 0.833 52.913 52.037 0.072 0.000 0.628 207 A CB -0.694 18.343 19.000 0.062 0.000 0.814 207 A HN 0.213 nan 8.150 nan 0.000 0.444 208 L N -0.799 120.452 121.223 0.045 0.000 2.093 208 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 208 L C 2.750 179.505 176.870 -0.192 0.000 1.085 208 L CA 1.638 56.420 54.840 -0.097 0.000 0.755 208 L CB -0.775 41.169 42.059 -0.191 0.000 0.904 208 L HN 0.345 nan 8.230 nan 0.000 0.435 209 T N -0.664 113.938 114.554 0.080 0.000 2.720 209 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 209 T C 1.703 176.464 174.700 0.101 0.000 1.037 209 T CA 1.713 63.929 62.100 0.194 0.000 1.144 209 T CB -0.328 68.786 68.868 0.409 0.000 0.864 209 T HN 0.266 nan 8.240 nan 0.000 0.444 210 N N 1.387 120.159 118.700 0.119 0.000 2.120 210 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 210 N C 1.895 177.526 175.510 0.202 0.000 1.024 210 N CA 1.514 54.665 53.050 0.168 0.000 0.852 210 N CB -0.480 38.065 38.487 0.097 0.000 1.003 210 N HN 0.383 nan 8.380 nan 0.000 0.424 211 A N -0.054 122.827 122.820 0.102 0.000 1.873 211 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 211 A C 2.450 180.135 177.584 0.167 0.000 1.186 211 A CA 1.522 53.641 52.037 0.136 0.000 0.616 211 A CB -0.903 18.154 19.000 0.096 0.000 0.823 211 A HN 0.156 nan 8.150 nan 0.000 0.442 212 V N -0.085 119.839 119.914 0.017 0.000 2.392 212 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 212 V C 2.932 178.986 176.094 -0.067 0.000 1.059 212 V CA 1.931 64.129 62.300 -0.169 0.000 1.051 212 V CB -1.060 30.523 31.823 -0.400 0.000 0.658 212 V HN 0.607 nan 8.190 nan 0.000 0.455 213 A N -1.899 120.916 122.820 -0.009 0.000 2.119 213 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 213 A C 1.448 178.867 177.584 -0.276 0.000 1.153 213 A CA 0.925 52.900 52.037 -0.103 0.000 0.692 213 A CB -0.381 18.572 19.000 -0.078 0.000 0.799 213 A HN 0.725 nan 8.150 nan 0.000 0.458 214 H N -0.611 118.465 119.070 0.011 0.000 2.587 214 H HA 0.209 4.764 4.556 -0.000 0.000 0.245 214 H C 1.063 176.407 175.328 0.027 0.000 1.238 214 H CA 0.205 56.263 56.048 0.016 0.000 0.963 214 H CB 0.379 30.151 29.762 0.017 0.000 1.904 214 H HN 0.240 nan 8.280 nan 0.000 0.584 215 V N -0.434 119.536 119.914 0.093 0.000 2.546 215 V HA -0.220 3.900 4.120 -0.000 0.000 0.254 215 V C 1.460 177.605 176.094 0.085 0.000 1.076 215 V CA 1.690 64.054 62.300 0.106 0.000 1.087 215 V CB -0.061 31.792 31.823 0.050 0.000 0.674 215 V HN 0.429 nan 8.190 nan 0.000 0.470 216 D N -0.753 119.685 120.400 0.064 0.000 2.367 216 D HA 0.028 4.668 4.640 -0.000 0.000 0.207 216 D C 0.812 177.142 176.300 0.051 0.000 1.034 216 D CA 0.577 54.604 54.000 0.046 0.000 0.861 216 D CB 0.405 41.223 40.800 0.029 0.000 0.943 216 D HN 0.421 nan 8.370 nan 0.000 0.515 217 D N 0.018 120.466 120.400 0.080 0.000 2.720 217 D HA 0.186 4.825 4.640 -0.000 0.000 0.285 217 D C 1.531 177.861 176.300 0.051 0.000 1.359 217 D CA -0.144 53.898 54.000 0.070 0.000 0.818 217 D CB 0.236 41.101 40.800 0.108 0.000 1.108 217 D HN -0.071 nan 8.370 nan 0.000 0.474 218 M N 0.109 119.734 119.600 0.042 0.000 2.108 218 M HA -0.073 4.407 4.480 -0.000 0.000 0.261 218 M C -0.815 175.466 176.300 -0.032 0.000 1.066 218 M CA 1.763 57.070 55.300 0.011 0.000 1.107 218 M CB -0.955 31.647 32.600 0.002 0.000 1.356 218 M HN 0.016 nan 8.290 nan 0.000 0.406 219 P HA -0.145 nan 4.420 nan 0.000 0.215 219 P C 0.847 178.124 177.300 -0.038 0.000 1.153 219 P CA 1.389 64.463 63.100 -0.042 0.000 0.853 219 P CB -0.167 31.512 31.700 -0.034 0.000 0.788 220 N N -0.324 118.356 118.700 -0.034 0.000 2.080 220 N HA -0.127 4.613 4.740 -0.000 0.000 0.189 220 N C 1.666 177.132 175.510 -0.074 0.000 1.036 220 N CA 1.596 54.622 53.050 -0.041 0.000 0.846 220 N CB -1.002 37.467 38.487 -0.030 0.000 1.015 220 N HN -0.086 nan 8.380 nan 0.000 0.423 221 A N 0.098 122.845 122.820 -0.121 0.000 2.032 221 A HA -0.061 4.259 4.320 -0.000 0.000 0.221 221 A C 1.882 179.394 177.584 -0.121 0.000 1.165 221 A CA 1.095 53.004 52.037 -0.214 0.000 0.645 221 A CB -0.541 18.244 19.000 -0.359 0.000 0.807 221 A HN 0.413 nan 8.150 nan 0.000 0.453 222 L N -1.243 119.935 121.223 -0.075 0.000 2.728 222 L HA 0.105 4.445 4.340 -0.000 0.000 0.238 222 L C 2.253 179.111 176.870 -0.020 0.000 1.143 222 L CA 0.482 55.295 54.840 -0.045 0.000 0.937 222 L CB 0.062 42.084 42.059 -0.060 0.000 1.225 222 L HN 0.418 nan 8.230 nan 0.000 0.507 223 S N 0.990 116.677 115.700 -0.022 0.000 2.370 223 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 223 S C 2.168 176.782 174.600 0.023 0.000 1.033 223 S CA 1.759 59.958 58.200 -0.003 0.000 1.011 223 S CB 0.125 63.322 63.200 -0.006 0.000 0.852 223 S HN 0.517 nan 8.310 nan 0.000 0.457 224 A N 1.050 123.885 122.820 0.024 0.000 1.969 224 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 224 A C 2.202 179.832 177.584 0.077 0.000 1.169 224 A CA 1.163 53.226 52.037 0.044 0.000 0.635 224 A CB -0.614 18.408 19.000 0.035 0.000 0.810 224 A HN 0.572 nan 8.150 nan 0.000 0.445 225 L N -0.761 120.517 121.223 0.091 0.000 2.056 225 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 225 L C 2.854 179.865 176.870 0.235 0.000 1.078 225 L CA 1.372 56.320 54.840 0.181 0.000 0.749 225 L CB -0.509 41.636 42.059 0.144 0.000 0.901 225 L HN 0.342 nan 8.230 nan 0.000 0.433 226 S N -0.126 115.638 115.700 0.106 0.000 2.359 226 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 226 S C 1.525 176.171 174.600 0.076 0.000 1.035 226 S CA 1.560 59.804 58.200 0.074 0.000 1.018 226 S CB -0.302 62.905 63.200 0.013 0.000 0.876 226 S HN 0.445 nan 8.310 nan 0.000 0.448 227 D N 1.053 121.500 120.400 0.079 0.000 2.104 227 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 227 D C 1.942 178.281 176.300 0.064 0.000 0.994 227 D CA 0.858 54.922 54.000 0.108 0.000 0.830 227 D CB -0.481 40.392 40.800 0.121 0.000 0.959 227 D HN 0.271 nan 8.370 nan 0.000 0.452 228 L N 0.202 121.467 121.223 0.070 0.000 2.056 228 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 228 L C 2.017 178.828 176.870 -0.097 0.000 1.078 228 L CA 1.852 56.688 54.840 -0.006 0.000 0.749 228 L CB -0.432 41.618 42.059 -0.014 0.000 0.901 228 L HN 0.003 nan 8.230 nan 0.000 0.433 229 H N -0.762 118.312 119.070 0.007 0.000 2.395 229 H HA 0.130 4.686 4.556 -0.000 0.000 0.299 229 H C 2.189 177.358 175.328 -0.265 0.000 1.070 229 H CA 1.304 57.373 56.048 0.035 0.000 1.356 229 H CB -0.245 29.686 29.762 0.283 0.000 1.401 229 H HN 0.489 nan 8.280 nan 0.000 0.524 230 A N 0.238 122.858 122.820 -0.334 0.000 1.898 230 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 230 A C 1.450 178.515 177.584 -0.866 0.000 1.181 230 A CA 1.706 53.136 52.037 -1.013 0.000 0.620 230 A CB -0.179 18.275 19.000 -0.911 0.000 0.819 230 A HN 0.464 nan 8.150 nan 0.000 0.442 231 H N -1.660 117.280 119.070 -0.217 0.000 2.750 231 H HA 0.239 4.795 4.556 -0.000 0.000 0.263 231 H C 1.435 176.683 175.328 -0.132 0.000 0.964 231 H CA 0.743 56.695 56.048 -0.159 0.000 1.205 231 H CB 0.411 30.112 29.762 -0.101 0.000 1.454 231 H HN 0.486 nan 8.280 nan 0.000 0.503 232 K N 0.222 120.592 120.400 -0.051 0.000 2.274 232 K HA 0.198 4.518 4.320 -0.000 0.000 0.219 232 K C 2.100 178.636 176.600 -0.106 0.000 1.058 232 K CA -0.023 56.224 56.287 -0.067 0.000 0.920 232 K CB 0.309 32.768 32.500 -0.067 0.000 1.124 232 K HN -0.026 nan 8.250 nan 0.000 0.464 233 L N 0.863 121.995 121.223 -0.152 0.000 2.027 233 L HA -0.021 4.318 4.340 -0.000 0.000 0.206 233 L C 0.527 177.353 176.870 -0.073 0.000 1.074 233 L CA 0.819 55.568 54.840 -0.153 0.000 0.745 233 L CB -0.385 41.510 42.059 -0.272 0.000 0.898 233 L HN 0.290 nan 8.230 nan 0.000 0.433 234 R N -0.446 119.995 120.500 -0.099 0.000 3.332 234 R HA -0.126 4.214 4.340 -0.000 0.000 0.263 234 R C -0.658 175.720 176.300 0.130 0.000 1.053 234 R CA -0.226 55.823 56.100 -0.084 0.000 0.705 234 R CB -1.999 28.252 30.300 -0.083 0.000 1.166 234 R HN 0.092 nan 8.270 nan 0.000 0.427 235 V N 1.403 121.405 119.914 0.146 0.000 2.529 235 V HA -0.035 4.085 4.120 -0.000 0.000 0.292 235 V C 1.246 177.484 176.094 0.240 0.000 1.028 235 V CA 0.142 62.388 62.300 -0.092 0.000 1.074 235 V CB 1.001 32.651 31.823 -0.288 0.000 0.958 235 V HN 0.216 nan 8.190 nan 0.000 0.481 236 D N 6.977 127.491 120.400 0.191 0.000 2.493 236 D HA 0.021 4.660 4.640 -0.000 0.000 0.240 236 D C -1.517 174.879 176.300 0.159 0.000 1.142 236 D CA -1.133 53.001 54.000 0.222 0.000 0.872 236 D CB 1.804 42.728 40.800 0.207 0.000 1.173 236 D HN 0.280 nan 8.370 nan 0.000 0.467 237 P HA -0.186 nan 4.420 nan 0.000 0.218 237 P C 1.543 178.909 177.300 0.109 0.000 1.146 237 P CA 0.963 64.071 63.100 0.013 0.000 0.813 237 P CB 0.056 31.615 31.700 -0.236 0.000 0.778 238 V N -2.609 117.332 119.914 0.046 0.000 2.568 238 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 238 V C 1.803 177.894 176.094 -0.006 0.000 1.072 238 V CA 1.964 64.271 62.300 0.010 0.000 1.084 238 V CB -1.468 30.357 31.823 0.003 0.000 0.676 238 V HN 0.121 nan 8.190 nan 0.000 0.469 239 N N 0.147 118.837 118.700 -0.016 0.000 2.396 239 N HA -0.011 4.728 4.740 -0.000 0.000 0.180 239 N C 1.567 176.955 175.510 -0.203 0.000 1.028 239 N CA 1.597 54.565 53.050 -0.136 0.000 0.893 239 N CB -0.289 38.064 38.487 -0.224 0.000 0.967 239 N HN 0.604 nan 8.380 nan 0.000 0.440 240 F N 1.881 121.752 119.950 -0.132 0.000 2.234 240 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 240 F C 2.284 178.014 175.800 -0.116 0.000 1.087 240 F CA 0.898 58.817 58.000 -0.134 0.000 1.340 240 F CB -0.060 38.831 39.000 -0.181 0.000 1.031 240 F HN -0.077 nan 8.300 nan 0.000 0.500 241 K N 0.242 120.662 120.400 0.033 0.000 2.097 241 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 241 K C 1.970 178.530 176.600 -0.066 0.000 1.050 241 K CA 1.143 57.416 56.287 -0.024 0.000 0.938 241 K CB -0.320 32.143 32.500 -0.061 0.000 0.718 241 K HN 0.294 nan 8.250 nan 0.000 0.442 242 L N 0.415 121.532 121.223 -0.175 0.000 2.072 242 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 242 L C 2.379 179.213 176.870 -0.060 0.000 1.079 242 L CA 0.499 55.148 54.840 -0.317 0.000 0.752 242 L CB -0.422 41.300 42.059 -0.561 0.000 0.906 242 L HN 0.146 nan 8.230 nan 0.000 0.436 243 L N -0.545 120.647 121.223 -0.053 0.000 2.093 243 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 243 L C 2.577 179.468 176.870 0.035 0.000 1.085 243 L CA 1.623 56.456 54.840 -0.013 0.000 0.755 243 L CB -0.449 41.573 42.059 -0.061 0.000 0.904 243 L HN 0.064 nan 8.230 nan 0.000 0.435 244 S N -1.272 114.458 115.700 0.050 0.000 2.370 244 S HA -0.280 4.190 4.470 -0.000 0.000 0.226 244 S C 1.940 176.615 174.600 0.125 0.000 1.033 244 S CA 1.473 59.721 58.200 0.080 0.000 1.011 244 S CB -0.600 62.642 63.200 0.069 0.000 0.852 244 S HN 0.769 nan 8.310 nan 0.000 0.457 245 H N 0.515 119.617 119.070 0.052 0.000 2.353 245 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 245 H C 2.068 177.457 175.328 0.101 0.000 1.090 245 H CA 1.833 57.937 56.048 0.092 0.000 1.327 245 H CB -0.728 29.093 29.762 0.098 0.000 1.383 245 H HN 0.380 nan 8.280 nan 0.000 0.508 246 C N 0.032 119.324 119.300 -0.014 0.000 2.446 246 C HA 0.029 4.489 4.460 -0.000 0.000 0.279 246 C C 2.947 177.886 174.990 -0.084 0.000 1.366 246 C CA 0.455 59.415 59.018 -0.097 0.000 1.763 246 C CB -1.065 26.690 27.740 0.026 0.000 1.929 246 C HN 0.551 nan 8.230 nan 0.000 0.509 247 L N 0.150 121.368 121.223 -0.008 0.000 2.046 247 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 247 L C 2.609 179.491 176.870 0.020 0.000 1.077 247 L CA 1.411 56.279 54.840 0.046 0.000 0.747 247 L CB -0.521 41.611 42.059 0.121 0.000 0.896 247 L HN 0.371 nan 8.230 nan 0.000 0.432 248 L N -0.988 120.242 121.223 0.012 0.000 2.046 248 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 248 L C 2.512 179.234 176.870 -0.247 0.000 1.077 248 L CA 0.994 55.832 54.840 -0.003 0.000 0.747 248 L CB -0.360 41.768 42.059 0.114 0.000 0.896 248 L HN 0.088 nan 8.230 nan 0.000 0.432 249 V N -0.592 119.146 119.914 -0.293 0.000 2.407 249 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 249 V C 2.515 178.416 176.094 -0.321 0.000 1.055 249 V CA 2.289 64.383 62.300 -0.344 0.000 1.049 249 V CB -0.720 30.895 31.823 -0.346 0.000 0.662 249 V HN 0.499 nan 8.190 nan 0.000 0.455 250 T N 0.436 114.852 114.554 -0.230 0.000 2.708 250 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 250 T C 1.887 176.435 174.700 -0.253 0.000 1.037 250 T CA 1.509 63.495 62.100 -0.190 0.000 1.146 250 T CB -0.287 68.515 68.868 -0.110 0.000 0.865 250 T HN 0.308 nan 8.240 nan 0.000 0.435 251 L N 0.814 121.888 121.223 -0.250 0.000 2.046 251 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 251 L C 3.069 179.657 176.870 -0.470 0.000 1.077 251 L CA 1.185 55.878 54.840 -0.245 0.000 0.747 251 L CB -0.725 41.318 42.059 -0.027 0.000 0.896 251 L HN 0.243 nan 8.230 nan 0.000 0.432 252 A N 0.157 122.443 122.820 -0.891 0.000 1.902 252 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 252 A C 2.478 179.751 177.584 -0.518 0.000 1.181 252 A CA 1.758 53.128 52.037 -1.112 0.000 0.623 252 A CB -0.654 17.602 19.000 -1.241 0.000 0.818 252 A HN 0.404 nan 8.150 nan 0.000 0.443 253 A N -2.146 120.404 122.820 -0.450 0.000 2.119 253 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 253 A C 1.875 179.144 177.584 -0.524 0.000 1.153 253 A CA 1.329 53.106 52.037 -0.434 0.000 0.692 253 A CB -0.561 18.161 19.000 -0.464 0.000 0.799 253 A HN 0.678 nan 8.150 nan 0.000 0.458 254 H N -1.721 117.141 119.070 -0.346 0.000 2.885 254 H HA 0.317 4.873 4.556 -0.000 0.000 0.260 254 H C -0.047 175.182 175.328 -0.165 0.000 0.985 254 H CA 0.165 56.029 56.048 -0.306 0.000 1.210 254 H CB 0.468 29.878 29.762 -0.587 0.000 1.466 254 H HN 0.274 nan 8.280 nan 0.000 0.493 255 L N 3.575 124.769 121.223 -0.048 0.000 2.719 255 L HA 0.180 4.520 4.340 -0.000 0.000 0.236 255 L C -1.541 175.354 176.870 0.042 0.000 1.221 255 L CA -1.271 53.587 54.840 0.030 0.000 1.048 255 L CB 1.067 43.179 42.059 0.088 0.000 1.364 255 L HN -0.033 nan 8.230 nan 0.000 0.447 256 P HA -0.189 nan 4.420 nan 0.000 0.215 256 P C 1.347 178.686 177.300 0.065 0.000 1.153 256 P CA 1.356 64.470 63.100 0.023 0.000 0.853 256 P CB 0.545 32.243 31.700 -0.004 0.000 0.788 257 A N -0.080 122.776 122.820 0.060 0.000 1.935 257 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 257 A C 2.054 179.689 177.584 0.084 0.000 1.178 257 A CA 1.198 53.272 52.037 0.062 0.000 0.640 257 A CB -0.862 18.165 19.000 0.045 0.000 0.825 257 A HN 0.095 nan 8.150 nan 0.000 0.447 258 E N -1.223 119.041 120.200 0.107 0.000 2.299 258 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 258 E C 0.221 176.920 176.600 0.164 0.000 0.998 258 E CA 0.130 56.602 56.400 0.119 0.000 0.851 258 E CB -0.135 29.639 29.700 0.123 0.000 0.795 258 E HN 0.511 nan 8.360 nan 0.000 0.492 259 F N 2.694 122.662 119.950 0.030 0.000 2.659 259 F HA 0.100 4.627 4.527 -0.000 0.000 0.360 259 F C 0.372 176.205 175.800 0.055 0.000 1.218 259 F CA -0.477 57.544 58.000 0.034 0.000 1.317 259 F CB -0.646 38.350 39.000 -0.008 0.000 1.697 259 F HN -0.187 nan 8.300 nan 0.000 0.637 260 T N 0.700 115.222 114.554 -0.054 0.000 2.788 260 T HA 0.239 4.589 4.350 -0.000 0.000 0.287 260 T C -1.515 173.102 174.700 -0.138 0.000 1.007 260 T CA -1.535 60.533 62.100 -0.053 0.000 1.005 260 T CB 1.119 69.975 68.868 -0.020 0.000 1.012 260 T HN 0.095 nan 8.240 nan 0.000 0.530 261 P HA -0.096 nan 4.420 nan 0.000 0.216 261 P C 1.667 178.903 177.300 -0.106 0.000 1.153 261 P CA 1.747 64.799 63.100 -0.080 0.000 0.858 261 P CB -0.352 31.321 31.700 -0.044 0.000 0.789 262 A N -0.955 121.821 122.820 -0.074 0.000 1.930 262 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 262 A C 2.331 179.877 177.584 -0.063 0.000 1.175 262 A CA 1.610 53.611 52.037 -0.059 0.000 0.627 262 A CB -1.564 17.415 19.000 -0.035 0.000 0.815 262 A HN 0.051 nan 8.150 nan 0.000 0.443 263 V N -0.674 119.189 119.914 -0.085 0.000 2.453 263 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 263 V C 2.359 178.384 176.094 -0.115 0.000 1.048 263 V CA 2.047 64.303 62.300 -0.074 0.000 1.049 263 V CB -0.975 30.817 31.823 -0.052 0.000 0.672 263 V HN 0.856 nan 8.190 nan 0.000 0.457 264 H N 0.373 119.153 119.070 -0.482 0.000 2.319 264 H HA -0.214 4.342 4.556 0.000 0.000 0.299 264 H C 2.244 177.471 175.328 -0.167 0.000 1.092 264 H CA 1.541 57.247 56.048 -0.570 0.000 1.302 264 H CB 0.121 29.402 29.762 -0.802 0.000 1.373 264 H HN 0.422 nan 8.280 nan 0.000 0.497 265 A N 0.063 122.842 122.820 -0.069 0.000 1.902 265 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 265 A C 2.595 180.195 177.584 0.026 0.000 1.181 265 A CA 1.711 53.712 52.037 -0.061 0.000 0.623 265 A CB -0.700 18.250 19.000 -0.082 0.000 0.818 265 A HN 0.492 nan 8.150 nan 0.000 0.443 266 S N -0.232 115.484 115.700 0.028 0.000 2.383 266 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 266 S C 1.810 176.486 174.600 0.126 0.000 1.026 266 S CA 1.302 59.537 58.200 0.058 0.000 0.981 266 S CB -0.396 62.822 63.200 0.029 0.000 0.818 266 S HN 0.498 nan 8.310 nan 0.000 0.472 267 L N 1.007 122.321 121.223 0.152 0.000 2.056 267 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 267 L C 2.361 179.393 176.870 0.270 0.000 1.078 267 L CA 1.393 56.383 54.840 0.249 0.000 0.749 267 L CB -0.499 41.731 42.059 0.285 0.000 0.901 267 L HN 0.257 nan 8.230 nan 0.000 0.433 268 D N 0.094 120.632 120.400 0.231 0.000 2.117 268 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 268 D C 2.161 178.534 176.300 0.122 0.000 0.987 268 D CA 1.336 55.451 54.000 0.192 0.000 0.829 268 D CB 0.179 41.093 40.800 0.189 0.000 0.961 268 D HN 0.100 nan 8.370 nan 0.000 0.460 269 K N -0.776 119.691 120.400 0.111 0.000 2.057 269 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 269 K C 2.065 178.719 176.600 0.091 0.000 1.049 269 K CA 1.029 57.364 56.287 0.078 0.000 0.931 269 K CB -0.358 32.187 32.500 0.074 0.000 0.714 269 K HN 0.216 nan 8.250 nan 0.000 0.440 270 F N 1.869 121.819 119.950 0.000 0.000 2.102 270 F HA -0.137 4.389 4.527 -0.000 0.000 0.298 270 F C 1.706 177.485 175.800 -0.036 0.000 1.105 270 F CA 1.314 59.299 58.000 -0.025 0.000 1.239 270 F CB -0.250 38.733 39.000 -0.028 0.000 0.991 270 F HN -0.124 nan 8.300 nan 0.000 0.474 271 L N -0.038 121.096 121.223 -0.150 0.000 2.141 271 L HA -0.116 4.223 4.340 -0.000 0.000 0.209 271 L C 2.781 179.525 176.870 -0.210 0.000 1.094 271 L CA 0.959 55.642 54.840 -0.262 0.000 0.763 271 L CB -1.199 40.843 42.059 -0.029 0.000 0.908 271 L HN 0.256 nan 8.230 nan 0.000 0.437 272 A N -0.375 122.374 122.820 -0.119 0.000 1.933 272 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 272 A C 2.512 179.989 177.584 -0.179 0.000 1.175 272 A CA 2.019 53.984 52.037 -0.120 0.000 0.628 272 A CB -0.504 18.453 19.000 -0.072 0.000 0.814 272 A HN 0.385 nan 8.150 nan 0.000 0.444 273 S N -0.355 115.227 115.700 -0.196 0.000 2.368 273 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 273 S C 1.868 176.299 174.600 -0.283 0.000 1.029 273 S CA 1.355 59.431 58.200 -0.206 0.000 0.988 273 S CB -0.500 62.610 63.200 -0.150 0.000 0.838 273 S HN 0.337 nan 8.310 nan 0.000 0.462 274 V N 1.893 121.555 119.914 -0.420 0.000 2.343 274 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 274 V C 2.441 178.340 176.094 -0.324 0.000 1.051 274 V CA 1.929 63.983 62.300 -0.410 0.000 1.036 274 V CB -0.897 30.599 31.823 -0.545 0.000 0.654 274 V HN 0.437 nan 8.190 nan 0.000 0.451 275 S N -0.585 114.936 115.700 -0.298 0.000 2.382 275 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 275 S C 2.071 176.398 174.600 -0.454 0.000 1.027 275 S CA 1.826 59.809 58.200 -0.362 0.000 0.991 275 S CB -0.390 62.683 63.200 -0.212 0.000 0.823 275 S HN 0.675 nan 8.310 nan 0.000 0.469 276 T N 2.117 116.476 114.554 -0.324 0.000 2.708 276 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 276 T C 1.937 176.465 174.700 -0.286 0.000 1.037 276 T CA 1.261 63.185 62.100 -0.292 0.000 1.146 276 T CB -0.411 68.329 68.868 -0.213 0.000 0.865 276 T HN 0.182 nan 8.240 nan 0.000 0.435 277 V N 1.424 121.185 119.914 -0.255 0.000 2.343 277 V HA -0.093 4.027 4.120 -0.000 0.000 0.247 277 V C 2.436 178.389 176.094 -0.235 0.000 1.051 277 V CA 1.428 63.606 62.300 -0.204 0.000 1.036 277 V CB -0.588 31.134 31.823 -0.168 0.000 0.654 277 V HN 0.451 nan 8.190 nan 0.000 0.451 278 L N 0.523 121.539 121.223 -0.345 0.000 2.275 278 L HA -0.095 4.244 4.340 -0.000 0.000 0.215 278 L C 2.254 178.870 176.870 -0.423 0.000 1.119 278 L CA 1.804 56.412 54.840 -0.386 0.000 0.790 278 L CB -0.629 41.105 42.059 -0.541 0.000 0.919 278 L HN 0.586 nan 8.230 nan 0.000 0.443 279 T N -5.411 108.796 114.554 -0.577 0.000 3.105 279 T HA 0.036 4.386 4.350 -0.000 0.000 0.253 279 T C 1.717 176.255 174.700 -0.270 0.000 1.047 279 T CA 0.384 62.093 62.100 -0.652 0.000 0.944 279 T CB 0.122 68.403 68.868 -0.978 0.000 1.016 279 T HN 0.290 nan 8.240 nan 0.000 0.544 280 S N 2.041 117.639 115.700 -0.171 0.000 2.447 280 S HA 0.023 4.493 4.470 -0.000 0.000 0.233 280 S C 1.599 176.189 174.600 -0.017 0.000 1.006 280 S CA 0.257 58.396 58.200 -0.102 0.000 0.957 280 S CB -0.391 62.751 63.200 -0.098 0.000 0.773 280 S HN 0.497 nan 8.310 nan 0.000 0.507 281 K N -0.414 120.010 120.400 0.039 0.000 2.399 281 K HA 0.227 4.547 4.320 -0.000 0.000 0.204 281 K C 0.343 176.956 176.600 0.022 0.000 1.023 281 K CA -0.204 56.105 56.287 0.038 0.000 1.127 281 K CB 0.004 32.519 32.500 0.025 0.000 0.856 281 K HN 0.311 nan 8.250 nan 0.000 0.514 282 Y N 1.312 121.520 120.300 -0.153 0.000 2.242 282 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 282 Y C 1.259 177.119 175.900 -0.067 0.000 1.137 282 Y CA 1.112 59.125 58.100 -0.145 0.000 1.181 282 Y CB 0.224 38.617 38.460 -0.112 0.000 0.989 282 Y HN -0.044 nan 8.280 nan 0.000 0.527 283 R N 0.000 120.570 120.500 0.116 0.000 2.786 283 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 283 R CA 0.000 56.143 56.100 0.071 0.000 0.921 283 R CB 0.000 30.334 30.300 0.057 0.000 0.687 283 R HN 0.000 nan 8.270 nan 0.000 0.535