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 1die_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRK NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATEAEREKIL GDFNQALKDT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYDQDLVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.154 176.094 0.101 0.000 1.182 2 V CA 0.000 62.364 62.300 0.106 0.000 1.235 2 V CB 0.000 31.877 31.823 0.091 0.000 1.184 3 Q N 1.942 121.809 119.800 0.111 0.000 2.303 3 Q HA 0.765 5.103 4.340 -0.004 0.000 0.267 3 Q C -2.755 173.333 176.000 0.148 0.000 1.011 3 Q CA -1.575 54.292 55.803 0.108 0.000 0.740 3 Q CB 2.007 nan 28.738 nan 0.000 1.250 3 Q HN 0.397 nan 8.270 nan 0.000 0.458 4 P HA 0.500 nan 4.420 nan 0.000 0.274 4 P C -0.435 176.979 177.300 0.190 0.000 1.237 4 P CA 0.173 63.445 63.100 0.287 0.000 0.793 4 P CB 1.293 33.265 31.700 0.454 0.000 0.977 5 T N -3.065 111.574 114.554 0.142 0.000 2.956 5 T HA 0.328 4.676 4.350 -0.004 0.000 0.312 5 T C -2.432 172.310 174.700 0.070 0.000 1.151 5 T CA -1.924 60.234 62.100 0.097 0.000 1.024 5 T CB 1.247 70.146 68.868 0.053 0.000 1.140 5 T HN 0.002 nan 8.240 nan 0.000 0.473 6 P HA -0.190 nan 4.420 nan 0.000 0.220 6 P C 1.200 178.581 177.300 0.136 0.000 1.149 6 P CA 1.653 64.933 63.100 0.301 0.000 0.829 6 P CB -0.092 31.812 31.700 0.340 0.000 0.772 7 A N -1.648 121.098 122.820 -0.122 0.000 2.275 7 A HA -0.021 4.296 4.320 -0.004 0.000 0.212 7 A C 1.647 178.743 177.584 -0.813 0.000 1.201 7 A CA 0.556 52.273 52.037 -0.533 0.000 0.843 7 A CB -0.512 18.273 19.000 -0.358 0.000 0.873 7 A HN 0.033 nan 8.150 nan 0.000 0.492 8 D N -0.148 119.909 120.400 -0.572 0.000 2.312 8 D HA -0.050 4.587 4.640 -0.004 0.000 0.211 8 D C -0.116 175.595 176.300 -0.982 0.000 0.964 8 D CA 0.677 54.200 54.000 -0.796 0.000 0.877 8 D CB -0.417 39.860 40.800 -0.872 0.000 0.924 8 D HN 0.721 nan 8.370 nan 0.000 0.515 9 H N -1.356 117.272 119.070 -0.737 0.000 2.770 9 H HA -0.188 4.365 4.556 -0.004 0.000 0.309 9 H C -0.647 174.440 175.328 -0.401 0.000 1.206 9 H CA -0.544 55.086 56.048 -0.697 0.000 1.147 9 H CB -1.941 27.390 29.762 -0.718 0.000 1.422 9 H HN 0.056 nan 8.280 nan 0.000 0.420 10 F N 1.488 121.488 119.950 0.082 0.000 2.438 10 F HA 0.278 4.802 4.527 -0.004 0.000 0.356 10 F C 1.260 177.205 175.800 0.242 0.000 1.099 10 F CA -0.030 58.015 58.000 0.076 0.000 1.185 10 F CB 0.951 40.098 39.000 0.245 0.000 1.115 10 F HN 0.074 nan 8.300 nan 0.000 0.526 11 T N 0.114 114.837 114.554 0.283 0.000 2.908 11 T HA 0.820 5.168 4.350 -0.004 0.000 0.290 11 T C -1.035 173.769 174.700 0.173 0.000 1.034 11 T CA -0.791 61.526 62.100 0.361 0.000 1.010 11 T CB 1.638 70.718 68.868 0.353 0.000 1.068 11 T HN 0.175 nan 8.240 nan 0.000 0.481 12 F N -0.173 119.926 119.950 0.248 0.000 2.578 12 F HA 0.665 5.189 4.527 -0.004 0.000 0.311 12 F C 0.735 176.543 175.800 0.013 0.000 1.094 12 F CA -0.832 57.216 58.000 0.081 0.000 0.923 12 F CB 2.286 41.368 39.000 0.136 0.000 1.230 12 F HN 1.030 nan 8.300 nan 0.000 0.450 13 G N 1.752 110.445 108.800 -0.178 0.000 2.395 13 G HA2 0.379 4.337 3.960 -0.004 0.000 0.283 13 G HA3 0.379 4.337 3.960 -0.004 0.000 0.283 13 G C 0.555 175.173 174.900 -0.470 0.000 1.178 13 G CA -0.409 44.223 45.100 -0.779 0.000 0.837 13 G HN 0.758 nan 8.290 nan 0.000 0.518 14 L N 2.035 123.240 121.223 -0.030 0.000 2.083 14 L HA -0.027 4.311 4.340 -0.004 0.000 0.209 14 L C 2.408 179.430 176.870 0.252 0.000 1.083 14 L CA 1.939 56.922 54.840 0.238 0.000 0.752 14 L CB -0.761 41.546 42.059 0.413 0.000 0.899 14 L HN 0.863 nan 8.230 nan 0.000 0.433 15 W N -1.002 120.472 121.300 0.291 0.000 2.525 15 W HA -0.024 4.633 4.660 -0.004 0.000 0.259 15 W C 2.200 178.827 176.519 0.181 0.000 1.253 15 W CA 1.129 58.635 57.345 0.267 0.000 1.262 15 W CB -1.698 27.960 29.460 0.329 0.000 1.122 15 W HN 0.268 nan 8.180 nan 0.000 0.607 16 T N 0.103 114.411 114.554 -0.410 0.000 2.668 16 T HA -0.229 4.118 4.350 -0.004 0.000 0.258 16 T C 1.829 176.389 174.700 -0.232 0.000 1.051 16 T CA 2.418 64.285 62.100 -0.388 0.000 1.155 16 T CB -1.161 67.421 68.868 -0.477 0.000 0.864 16 T HN 0.265 nan 8.240 nan 0.000 0.413 17 V N 0.353 120.189 119.914 -0.131 0.000 2.515 17 V HA 0.250 4.368 4.120 -0.004 0.000 0.250 17 V C 2.827 178.884 176.094 -0.061 0.000 1.058 17 V CA 1.496 63.705 62.300 -0.152 0.000 1.064 17 V CB -1.760 29.964 31.823 -0.164 0.000 0.675 17 V HN 0.609 nan 8.190 nan 0.000 0.461 18 G N -1.088 107.763 108.800 0.086 0.000 2.744 18 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.211 18 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.211 18 G C 0.377 175.389 174.900 0.186 0.000 1.143 18 G CA -0.218 44.983 45.100 0.169 0.000 0.788 18 G HN 0.672 nan 8.290 nan 0.000 0.534 19 W N 3.170 124.460 121.300 -0.016 0.000 2.397 19 W HA 0.278 4.936 4.660 -0.004 0.000 0.327 19 W C 1.419 177.905 176.519 -0.056 0.000 1.421 19 W CA 0.247 57.588 57.345 -0.007 0.000 1.288 19 W CB 0.760 30.196 29.460 -0.040 0.000 1.312 19 W HN -0.011 nan 8.180 nan 0.000 0.559 20 T N 2.286 116.541 114.554 -0.499 0.000 3.107 20 T HA 0.259 4.606 4.350 -0.004 0.000 0.249 20 T C 1.329 175.504 174.700 -0.875 0.000 1.096 20 T CA 0.395 62.172 62.100 -0.538 0.000 1.012 20 T CB -0.182 68.554 68.868 -0.219 0.000 0.977 20 T HN 1.400 nan 8.240 nan 0.000 0.527 21 G N 0.863 108.571 108.800 -1.819 0.000 2.163 21 G HA2 0.020 3.978 3.960 -0.004 0.000 0.213 21 G HA3 0.020 3.978 3.960 -0.004 0.000 0.213 21 G C 0.223 174.666 174.900 -0.762 0.000 0.991 21 G CA -0.304 43.760 45.100 -1.728 0.000 0.653 21 G HN 1.134 nan 8.290 nan 0.000 0.518 22 A N 1.001 123.539 122.820 -0.470 0.000 2.438 22 A HA 0.560 4.878 4.320 -0.004 0.000 0.280 22 A C 0.586 178.278 177.584 0.180 0.000 1.160 22 A CA 0.797 52.790 52.037 -0.073 0.000 0.821 22 A CB 0.091 19.066 19.000 -0.042 0.000 1.101 22 A HN 0.820 nan 8.150 nan 0.000 0.515 23 D N 2.548 123.047 120.400 0.166 0.000 2.592 23 D HA 0.486 5.124 4.640 -0.004 0.000 0.259 23 D C -1.977 174.352 176.300 0.048 0.000 1.144 23 D CA -1.619 52.507 54.000 0.211 0.000 1.080 23 D CB 0.079 41.042 40.800 0.272 0.000 1.225 23 D HN 0.185 nan 8.370 nan 0.000 0.619 24 P HA 0.005 nan 4.420 nan 0.000 0.230 24 P C 0.338 177.287 177.300 -0.585 0.000 1.158 24 P CA 0.756 63.651 63.100 -0.342 0.000 0.769 24 P CB -0.024 31.392 31.700 -0.474 0.000 0.807 25 F N -0.149 119.789 119.950 -0.020 0.000 2.661 25 F HA 0.494 5.019 4.527 -0.004 0.000 0.306 25 F C 1.408 177.197 175.800 -0.018 0.000 1.094 25 F CA 0.048 58.034 58.000 -0.024 0.000 1.254 25 F CB 0.676 39.652 39.000 -0.040 0.000 1.040 25 F HN -0.062 nan 8.300 nan 0.000 0.562 26 G N -0.243 108.604 108.800 0.078 0.000 2.547 26 G HA2 0.465 4.423 3.960 -0.004 0.000 0.291 26 G HA3 0.465 4.423 3.960 -0.004 0.000 0.291 26 G C -1.283 173.617 174.900 -0.001 0.000 1.471 26 G CA -0.624 44.500 45.100 0.041 0.000 0.798 26 G HN -0.002 nan 8.290 nan 0.000 0.504 27 V N -0.769 119.132 119.914 -0.022 0.000 3.133 27 V HA 0.774 4.892 4.120 -0.004 0.000 0.305 27 V C 1.205 177.239 176.094 -0.099 0.000 1.084 27 V CA -0.193 62.078 62.300 -0.050 0.000 1.089 27 V CB 0.779 32.578 31.823 -0.040 0.000 1.073 27 V HN 2.066 nan 8.190 nan 0.000 0.477 28 A N 2.167 124.908 122.820 -0.131 0.000 2.555 28 A HA 0.419 4.737 4.320 -0.004 0.000 0.233 28 A C 1.201 178.672 177.584 -0.188 0.000 1.060 28 A CA 0.563 52.468 52.037 -0.219 0.000 0.759 28 A CB -0.116 18.776 19.000 -0.180 0.000 0.995 28 A HN 1.711 nan 8.150 nan 0.000 0.506 29 T N -0.726 113.675 114.554 -0.255 0.000 3.040 29 T HA 0.366 4.713 4.350 -0.004 0.000 0.266 29 T C 0.545 175.147 174.700 -0.165 0.000 1.005 29 T CA -0.100 61.892 62.100 -0.180 0.000 0.906 29 T CB 0.001 68.767 68.868 -0.171 0.000 1.082 29 T HN 0.669 nan 8.240 nan 0.000 0.531 30 R N 0.354 120.738 120.500 -0.193 0.000 2.808 30 R HA 0.716 5.053 4.340 -0.004 0.000 0.272 30 R C -0.420 175.878 176.300 -0.004 0.000 0.995 30 R CA -0.855 55.171 56.100 -0.123 0.000 0.917 30 R CB 1.414 31.501 30.300 -0.356 0.000 1.217 30 R HN 0.229 nan 8.270 nan 0.000 0.471 31 K N 1.214 121.706 120.400 0.154 0.000 2.258 31 K HA 0.108 4.425 4.320 -0.004 0.000 0.264 31 K C 0.029 176.736 176.600 0.178 0.000 1.007 31 K CA -0.144 56.228 56.287 0.141 0.000 0.941 31 K CB -0.046 32.533 32.500 0.132 0.000 0.966 31 K HN 0.666 nan 8.250 nan 0.000 0.480 32 N N -0.575 118.190 118.700 0.109 0.000 2.344 32 N HA 0.274 5.011 4.740 -0.004 0.000 0.236 32 N C -0.346 175.253 175.510 0.148 0.000 1.279 32 N CA -0.054 53.065 53.050 0.116 0.000 0.882 32 N CB 0.354 38.889 38.487 0.080 0.000 1.110 32 N HN 0.584 nan 8.380 nan 0.000 0.436 33 L N 1.437 122.764 121.223 0.174 0.000 2.307 33 L HA 0.347 4.684 4.340 -0.004 0.000 0.284 33 L C -0.535 176.422 176.870 0.145 0.000 1.023 33 L CA -0.621 54.319 54.840 0.167 0.000 0.810 33 L CB 1.111 43.325 42.059 0.258 0.000 1.231 33 L HN 0.503 nan 8.230 nan 0.000 0.423 34 D N 5.460 125.930 120.400 0.116 0.000 2.345 34 D HA 0.191 4.828 4.640 -0.004 0.000 0.247 34 D C -2.040 174.361 176.300 0.170 0.000 1.108 34 D CA -1.786 52.286 54.000 0.120 0.000 0.894 34 D CB 2.103 42.956 40.800 0.089 0.000 1.203 34 D HN 0.399 nan 8.370 nan 0.000 0.430 35 P HA -0.073 nan 4.420 nan 0.000 0.219 35 P C 1.523 178.995 177.300 0.287 0.000 1.150 35 P CA 0.299 63.565 63.100 0.276 0.000 0.814 35 P CB 0.396 32.255 31.700 0.266 0.000 0.787 36 V N 0.157 120.202 119.914 0.220 0.000 2.358 36 V HA -0.231 3.887 4.120 -0.004 0.000 0.246 36 V C 2.447 178.650 176.094 0.181 0.000 1.047 36 V CA 1.859 64.258 62.300 0.164 0.000 1.035 36 V CB -0.994 30.919 31.823 0.150 0.000 0.658 36 V HN 0.192 nan 8.190 nan 0.000 0.452 37 E N -0.042 120.250 120.200 0.153 0.000 2.150 37 E HA -0.192 4.155 4.350 -0.004 0.000 0.193 37 E C 2.197 178.860 176.600 0.105 0.000 0.985 37 E CA 1.180 57.646 56.400 0.111 0.000 0.814 37 E CB -0.140 29.606 29.700 0.077 0.000 0.752 37 E HN 0.587 nan 8.360 nan 0.000 0.466 38 A N 0.304 123.235 122.820 0.185 0.000 1.873 38 A HA -0.107 4.211 4.320 -0.004 0.000 0.215 38 A C 2.358 180.011 177.584 0.115 0.000 1.186 38 A CA 1.250 53.442 52.037 0.257 0.000 0.616 38 A CB -0.544 18.648 19.000 0.320 0.000 0.823 38 A HN 0.203 nan 8.150 nan 0.000 0.442 39 V N -0.377 119.555 119.914 0.030 0.000 2.343 39 V HA -0.279 3.838 4.120 -0.004 0.000 0.247 39 V C 2.345 178.292 176.094 -0.244 0.000 1.051 39 V CA 2.448 64.662 62.300 -0.144 0.000 1.036 39 V CB -1.164 30.455 31.823 -0.340 0.000 0.654 39 V HN 0.713 nan 8.190 nan 0.000 0.451 40 H N -0.106 118.904 119.070 -0.100 0.000 2.293 40 H HA -0.084 4.470 4.556 -0.004 0.000 0.300 40 H C 2.386 177.600 175.328 -0.190 0.000 1.082 40 H CA 1.538 57.508 56.048 -0.130 0.000 1.308 40 H CB -0.060 29.627 29.762 -0.125 0.000 1.375 40 H HN 0.104 nan 8.280 nan 0.000 0.495 41 K N 0.577 120.866 120.400 -0.185 0.000 2.211 41 K HA -0.094 4.224 4.320 -0.004 0.000 0.204 41 K C 2.058 178.452 176.600 -0.344 0.000 1.047 41 K CA 0.879 56.882 56.287 -0.474 0.000 0.935 41 K CB -0.209 31.578 32.500 -1.187 0.000 0.728 41 K HN 0.337 nan 8.250 nan 0.000 0.452 42 L N -0.525 120.597 121.223 -0.170 0.000 2.202 42 L HA -0.002 4.336 4.340 -0.004 0.000 0.205 42 L C 2.418 179.253 176.870 -0.058 0.000 1.083 42 L CA 0.659 55.438 54.840 -0.102 0.000 0.790 42 L CB -0.432 41.611 42.059 -0.027 0.000 0.942 42 L HN 0.007 nan 8.230 nan 0.000 0.452 43 A N -0.053 122.727 122.820 -0.067 0.000 1.908 43 A HA -0.261 4.056 4.320 -0.004 0.000 0.218 43 A C 2.226 179.797 177.584 -0.021 0.000 1.181 43 A CA 1.808 53.820 52.037 -0.042 0.000 0.627 43 A CB -0.480 18.466 19.000 -0.090 0.000 0.818 43 A HN 0.419 nan 8.150 nan 0.000 0.445 44 E N -0.332 119.837 120.200 -0.051 0.000 2.204 44 E HA -0.093 4.255 4.350 -0.004 0.000 0.194 44 E C 1.586 178.167 176.600 -0.032 0.000 0.989 44 E CA 0.696 57.068 56.400 -0.047 0.000 0.824 44 E CB -0.119 29.527 29.700 -0.091 0.000 0.756 44 E HN 0.677 nan 8.360 nan 0.000 0.477 45 L N -1.023 120.178 121.223 -0.036 0.000 2.554 45 L HA 0.139 4.477 4.340 -0.004 0.000 0.226 45 L C 1.405 178.316 176.870 0.069 0.000 1.137 45 L CA 0.587 55.425 54.840 -0.003 0.000 0.863 45 L CB 0.234 42.272 42.059 -0.036 0.000 0.985 45 L HN 0.311 nan 8.230 nan 0.000 0.451 46 G N 0.060 108.914 108.800 0.090 0.000 2.138 46 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.193 46 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.193 46 G C 0.283 175.341 174.900 0.263 0.000 0.998 46 G CA -0.129 45.068 45.100 0.162 0.000 0.668 46 G HN 0.440 nan 8.290 nan 0.000 0.516 47 A N -0.711 122.263 122.820 0.257 0.000 2.351 47 A HA 0.684 5.001 4.320 -0.004 0.000 0.257 47 A C 0.622 178.403 177.584 0.329 0.000 1.087 47 A CA 0.690 52.967 52.037 0.401 0.000 0.798 47 A CB 0.619 19.853 19.000 0.389 0.000 1.033 47 A HN 1.255 nan 8.150 nan 0.000 0.488 48 Y N 1.179 121.623 120.300 0.240 0.000 2.436 48 Y HA 0.419 4.966 4.550 -0.004 0.000 0.288 48 Y C 0.945 176.914 175.900 0.115 0.000 1.112 48 Y CA 0.882 59.072 58.100 0.150 0.000 1.220 48 Y CB 0.143 38.695 38.460 0.154 0.000 1.073 48 Y HN 0.807 nan 8.280 nan 0.000 0.552 49 G N 0.143 109.028 108.800 0.141 0.000 2.660 49 G HA2 0.479 4.436 3.960 -0.004 0.000 0.290 49 G HA3 0.479 4.436 3.960 -0.004 0.000 0.290 49 G C -2.216 172.826 174.900 0.236 0.000 1.432 49 G CA -0.640 44.500 45.100 0.066 0.000 0.807 49 G HN 0.145 nan 8.290 nan 0.000 0.485 50 I N 0.417 121.122 120.570 0.225 0.000 2.730 50 I HA 0.748 4.915 4.170 -0.004 0.000 0.298 50 I C 0.076 176.394 176.117 0.336 0.000 1.089 50 I CA -0.657 60.834 61.300 0.319 0.000 1.041 50 I CB 2.515 40.719 38.000 0.339 0.000 1.235 50 I HN 0.816 nan 8.210 nan 0.000 0.423 51 T N 2.899 117.654 114.554 0.335 0.000 2.926 51 T HA 0.825 5.173 4.350 -0.004 0.000 0.289 51 T C -0.729 174.231 174.700 0.433 0.000 1.054 51 T CA -0.560 61.678 62.100 0.229 0.000 1.015 51 T CB 1.896 70.830 68.868 0.110 0.000 1.167 51 T HN 0.585 nan 8.240 nan 0.000 0.526 52 F N -2.013 118.143 119.950 0.343 0.000 2.741 52 F HA 0.667 5.192 4.527 -0.004 0.000 0.311 52 F C -1.464 174.411 175.800 0.124 0.000 1.149 52 F CA -1.481 56.758 58.000 0.397 0.000 0.930 52 F CB 0.559 39.690 39.000 0.219 0.000 1.312 52 F HN 0.728 nan 8.300 nan 0.000 0.450 53 H N 1.277 120.544 119.070 0.328 0.000 2.473 53 H HA 0.255 4.808 4.556 -0.004 0.000 0.327 53 H C 0.382 175.879 175.328 0.282 0.000 1.105 53 H CA 0.162 56.260 56.048 0.082 0.000 1.280 53 H CB 1.271 31.010 29.762 -0.038 0.000 1.450 53 H HN 0.699 nan 8.280 nan 0.000 0.492 54 D N 2.221 122.809 120.400 0.314 0.000 2.204 54 D HA -0.312 4.326 4.640 -0.004 0.000 0.189 54 D C 0.563 176.990 176.300 0.213 0.000 1.006 54 D CA 1.920 56.089 54.000 0.281 0.000 0.855 54 D CB -0.571 40.335 40.800 0.177 0.000 0.946 54 D HN 0.675 nan 8.370 nan 0.000 0.448 55 N N 0.303 119.103 118.700 0.166 0.000 2.571 55 N HA -0.052 4.686 4.740 -0.004 0.000 0.189 55 N C 0.790 176.390 175.510 0.150 0.000 1.154 55 N CA 0.555 53.691 53.050 0.142 0.000 0.907 55 N CB 0.118 38.698 38.487 0.154 0.000 0.977 55 N HN 0.241 nan 8.380 nan 0.000 0.449 56 D N 0.368 120.903 120.400 0.225 0.000 2.162 56 D HA -0.058 4.580 4.640 -0.004 0.000 0.203 56 D C 1.736 178.104 176.300 0.112 0.000 0.967 56 D CA 0.664 54.822 54.000 0.265 0.000 0.840 56 D CB 0.155 41.240 40.800 0.475 0.000 0.972 56 D HN 0.202 nan 8.370 nan 0.000 0.482 57 L N -0.074 121.149 121.223 -0.001 0.000 2.265 57 L HA 0.186 4.524 4.340 -0.004 0.000 0.195 57 L C 0.091 176.893 176.870 -0.114 0.000 1.083 57 L CA 0.759 55.462 54.840 -0.228 0.000 0.798 57 L CB 0.173 41.798 42.059 -0.724 0.000 0.989 57 L HN -0.225 nan 8.230 nan 0.000 0.472 58 I N 0.994 121.533 120.570 -0.051 0.000 2.321 58 I HA 0.348 4.516 4.170 -0.004 0.000 0.291 58 I C -2.222 173.924 176.117 0.048 0.000 0.998 58 I CA -2.192 59.101 61.300 -0.010 0.000 1.227 58 I CB 0.636 38.629 38.000 -0.013 0.000 1.368 58 I HN 0.010 nan 8.210 nan 0.000 0.466 59 P HA 0.016 nan 4.420 nan 0.000 0.267 59 P C 0.667 178.057 177.300 0.150 0.000 1.200 59 P CA -0.067 63.102 63.100 0.115 0.000 0.772 59 P CB 0.456 32.213 31.700 0.095 0.000 0.855 60 F N 2.141 122.132 119.950 0.068 0.000 2.126 60 F HA -0.233 4.292 4.527 -0.004 0.000 0.299 60 F C 1.586 177.430 175.800 0.074 0.000 1.096 60 F CA 1.868 59.921 58.000 0.088 0.000 1.255 60 F CB -0.056 39.024 39.000 0.134 0.000 0.997 60 F HN 0.261 nan 8.300 nan 0.000 0.479 61 D N 0.608 121.162 120.400 0.257 0.000 2.355 61 D HA 0.117 4.755 4.640 -0.004 0.000 0.218 61 D C 0.862 177.198 176.300 0.060 0.000 1.004 61 D CA 0.680 54.774 54.000 0.156 0.000 0.880 61 D CB -0.430 40.469 40.800 0.165 0.000 0.911 61 D HN 0.239 nan 8.370 nan 0.000 0.528 62 A N 0.981 123.824 122.820 0.039 0.000 2.520 62 A HA 0.260 4.577 4.320 -0.004 0.000 0.235 62 A C 0.950 178.530 177.584 -0.007 0.000 1.065 62 A CA 0.076 52.123 52.037 0.016 0.000 0.764 62 A CB 0.053 19.061 19.000 0.013 0.000 1.002 62 A HN 0.191 nan 8.150 nan 0.000 0.502 63 T N -0.929 113.625 114.554 -0.000 0.000 2.899 63 T HA 0.550 4.897 4.350 -0.004 0.000 0.284 63 T C 1.288 175.984 174.700 -0.008 0.000 1.004 63 T CA 0.410 62.507 62.100 -0.006 0.000 1.043 63 T CB 1.164 70.033 68.868 0.001 0.000 1.013 63 T HN 1.056 nan 8.240 nan 0.000 0.518 64 E N 1.192 121.385 120.200 -0.012 0.000 2.114 64 E HA -0.107 4.241 4.350 -0.004 0.000 0.199 64 E C 2.372 178.972 176.600 0.001 0.000 1.008 64 E CA 2.111 58.506 56.400 -0.009 0.000 0.810 64 E CB -1.295 28.399 29.700 -0.009 0.000 0.739 64 E HN 1.017 nan 8.360 nan 0.000 0.456 65 A N 0.254 123.076 122.820 0.004 0.000 1.968 65 A HA -0.044 4.273 4.320 -0.004 0.000 0.217 65 A C 2.171 179.762 177.584 0.011 0.000 1.169 65 A CA 1.553 53.595 52.037 0.009 0.000 0.638 65 A CB -0.129 18.877 19.000 0.009 0.000 0.812 65 A HN 0.560 nan 8.150 nan 0.000 0.446 66 E N -0.546 119.660 120.200 0.009 0.000 2.072 66 E HA -0.173 4.175 4.350 -0.004 0.000 0.191 66 E C 2.277 178.882 176.600 0.008 0.000 0.985 66 E CA 1.087 57.494 56.400 0.011 0.000 0.801 66 E CB -0.153 29.554 29.700 0.012 0.000 0.750 66 E HN 0.617 nan 8.360 nan 0.000 0.452 67 R N 1.331 121.833 120.500 0.003 0.000 2.080 67 R HA -0.226 4.112 4.340 -0.004 0.000 0.236 67 R C 2.231 178.535 176.300 0.007 0.000 1.137 67 R CA 2.129 58.228 56.100 -0.001 0.000 0.943 67 R CB -0.181 30.116 30.300 -0.005 0.000 0.846 67 R HN 0.104 nan 8.270 nan 0.000 0.431 68 E N 1.085 121.294 120.200 0.014 0.000 2.085 68 E HA -0.256 4.092 4.350 -0.004 0.000 0.194 68 E C 1.833 178.449 176.600 0.027 0.000 0.994 68 E CA 1.769 58.183 56.400 0.023 0.000 0.801 68 E CB -0.364 29.350 29.700 0.023 0.000 0.743 68 E HN 0.279 nan 8.360 nan 0.000 0.453 69 K N 1.316 121.730 120.400 0.023 0.000 2.057 69 K HA -0.031 4.287 4.320 -0.004 0.000 0.206 69 K C 1.985 178.606 176.600 0.036 0.000 1.050 69 K CA 1.668 57.972 56.287 0.028 0.000 0.935 69 K CB -0.609 31.906 32.500 0.024 0.000 0.715 69 K HN 0.370 nan 8.250 nan 0.000 0.439 70 I N 0.469 121.055 120.570 0.027 0.000 2.142 70 I HA -0.271 3.897 4.170 -0.004 0.000 0.240 70 I C 2.232 178.379 176.117 0.049 0.000 1.078 70 I CA 1.288 62.602 61.300 0.024 0.000 1.343 70 I CB -0.246 37.744 38.000 -0.017 0.000 1.046 70 I HN 0.094 nan 8.210 nan 0.000 0.405 71 L N 0.353 121.598 121.223 0.036 0.000 2.191 71 L HA -0.140 4.197 4.340 -0.004 0.000 0.212 71 L C 2.557 179.500 176.870 0.121 0.000 1.103 71 L CA 1.288 56.176 54.840 0.080 0.000 0.769 71 L CB -0.942 41.149 42.059 0.054 0.000 0.908 71 L HN 0.345 nan 8.230 nan 0.000 0.438 72 G N -0.241 108.610 108.800 0.084 0.000 2.414 72 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.215 72 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.215 72 G C 1.128 176.075 174.900 0.077 0.000 1.188 72 G CA 0.765 45.907 45.100 0.069 0.000 0.783 72 G HN 0.306 nan 8.290 nan 0.000 0.537 73 D N 0.195 120.647 120.400 0.087 0.000 2.144 73 D HA -0.098 4.540 4.640 -0.004 0.000 0.199 73 D C 2.008 178.370 176.300 0.104 0.000 0.984 73 D CA 0.522 54.574 54.000 0.087 0.000 0.834 73 D CB -0.369 40.484 40.800 0.089 0.000 0.955 73 D HN 0.300 nan 8.370 nan 0.000 0.465 74 F N 1.780 121.722 119.950 -0.014 0.000 2.075 74 F HA -0.140 4.385 4.527 -0.004 0.000 0.297 74 F C 1.960 177.746 175.800 -0.024 0.000 1.113 74 F CA 1.387 59.366 58.000 -0.035 0.000 1.218 74 F CB -0.402 38.545 39.000 -0.088 0.000 0.984 74 F HN -0.148 nan 8.300 nan 0.000 0.472 75 N N -0.451 118.313 118.700 0.107 0.000 2.205 75 N HA -0.255 4.483 4.740 -0.004 0.000 0.186 75 N C 1.742 177.218 175.510 -0.057 0.000 1.015 75 N CA 1.114 54.174 53.050 0.017 0.000 0.862 75 N CB -0.206 38.328 38.487 0.079 0.000 0.986 75 N HN 0.289 nan 8.380 nan 0.000 0.429 76 Q N 0.966 120.746 119.800 -0.033 0.000 2.050 76 Q HA -0.013 4.325 4.340 -0.004 0.000 0.202 76 Q C 1.954 177.912 176.000 -0.070 0.000 0.980 76 Q CA 1.860 57.646 55.803 -0.027 0.000 0.840 76 Q CB -0.484 28.259 28.738 0.009 0.000 0.898 76 Q HN 0.365 nan 8.270 nan 0.000 0.424 77 A N 0.266 123.012 122.820 -0.123 0.000 1.908 77 A HA -0.178 4.140 4.320 -0.004 0.000 0.218 77 A C 2.145 179.517 177.584 -0.353 0.000 1.181 77 A CA 1.672 53.572 52.037 -0.229 0.000 0.627 77 A CB -0.905 17.922 19.000 -0.288 0.000 0.818 77 A HN 0.470 nan 8.150 nan 0.000 0.445 78 L N -1.083 119.921 121.223 -0.365 0.000 2.083 78 L HA -0.178 4.160 4.340 -0.004 0.000 0.209 78 L C 2.659 179.421 176.870 -0.181 0.000 1.083 78 L CA 1.302 55.961 54.840 -0.302 0.000 0.752 78 L CB -0.477 41.413 42.059 -0.282 0.000 0.899 78 L HN 0.245 nan 8.230 nan 0.000 0.433 79 K N 0.254 120.576 120.400 -0.130 0.000 2.001 79 K HA -0.152 4.166 4.320 -0.004 0.000 0.208 79 K C 1.723 178.284 176.600 -0.065 0.000 1.048 79 K CA 1.473 57.716 56.287 -0.074 0.000 0.932 79 K CB -0.462 32.013 32.500 -0.042 0.000 0.715 79 K HN 0.228 nan 8.250 nan 0.000 0.437 80 D N -0.197 120.170 120.400 -0.055 0.000 2.228 80 D HA -0.127 4.511 4.640 -0.004 0.000 0.203 80 D C 1.776 178.057 176.300 -0.032 0.000 0.988 80 D CA 1.774 55.771 54.000 -0.005 0.000 0.864 80 D CB -0.085 40.775 40.800 0.101 0.000 0.928 80 D HN 0.463 nan 8.370 nan 0.000 0.469 81 T N -4.981 109.500 114.554 -0.122 0.000 3.018 81 T HA 0.354 4.701 4.350 -0.004 0.000 0.246 81 T C 1.784 176.422 174.700 -0.104 0.000 1.026 81 T CA 0.776 62.794 62.100 -0.136 0.000 1.081 81 T CB 0.706 69.413 68.868 -0.268 0.000 0.970 81 T HN 0.176 nan 8.240 nan 0.000 0.475 82 G N 1.599 110.332 108.800 -0.113 0.000 2.176 82 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.253 82 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.253 82 G C 0.022 174.834 174.900 -0.146 0.000 0.979 82 G CA 0.120 45.160 45.100 -0.100 0.000 0.641 82 G HN 0.648 nan 8.290 nan 0.000 0.530 83 L N 0.654 121.777 121.223 -0.166 0.000 2.483 83 L HA 0.286 4.624 4.340 -0.004 0.000 0.276 83 L C 1.020 177.773 176.870 -0.195 0.000 1.213 83 L CA 0.176 54.903 54.840 -0.188 0.000 0.843 83 L CB 0.340 42.313 42.059 -0.143 0.000 1.107 83 L HN 0.067 nan 8.230 nan 0.000 0.487 84 K N 1.760 121.999 120.400 -0.267 0.000 2.210 84 K HA 0.532 4.849 4.320 -0.004 0.000 0.236 84 K C -0.769 175.809 176.600 -0.036 0.000 1.016 84 K CA -0.722 55.451 56.287 -0.189 0.000 0.913 84 K CB 1.983 34.292 32.500 -0.317 0.000 1.141 84 K HN 0.233 nan 8.250 nan 0.000 0.462 85 V N 3.160 123.098 119.914 0.040 0.000 2.315 85 V HA 0.126 4.244 4.120 -0.004 0.000 0.265 85 V C -1.991 174.144 176.094 0.068 0.000 1.019 85 V CA -1.196 61.181 62.300 0.130 0.000 0.824 85 V CB 0.996 32.981 31.823 0.270 0.000 1.072 85 V HN 0.561 nan 8.190 nan 0.000 0.448 86 P HA 0.002 nan 4.420 nan 0.000 0.221 86 P C 0.389 177.709 177.300 0.032 0.000 1.150 86 P CA 1.048 64.190 63.100 0.071 0.000 0.800 86 P CB 0.408 32.188 31.700 0.135 0.000 0.787 87 M N -0.600 118.979 119.600 -0.035 0.000 2.484 87 M HA 0.390 4.867 4.480 -0.004 0.000 0.289 87 M C -2.082 174.051 176.300 -0.279 0.000 1.206 87 M CA -0.940 54.262 55.300 -0.163 0.000 0.892 87 M CB 2.528 34.941 32.600 -0.312 0.000 1.712 87 M HN -0.416 nan 8.290 nan 0.000 0.462 88 V N 1.872 121.578 119.914 -0.347 0.000 2.876 88 V HA 0.843 4.961 4.120 -0.004 0.000 0.312 88 V C -0.412 175.292 176.094 -0.650 0.000 1.085 88 V CA -0.417 61.565 62.300 -0.530 0.000 0.945 88 V CB 2.230 33.812 31.823 -0.401 0.000 1.017 88 V HN 0.992 nan 8.190 nan 0.000 0.428 89 T N 1.362 115.544 114.554 -0.621 0.000 2.816 89 T HA 0.597 4.944 4.350 -0.004 0.000 0.299 89 T C -0.861 173.643 174.700 -0.327 0.000 1.230 89 T CA -0.237 61.454 62.100 -0.681 0.000 1.007 89 T CB 2.104 70.631 68.868 -0.567 0.000 1.289 89 T HN 0.742 nan 8.240 nan 0.000 0.508 90 T N 3.195 117.626 114.554 -0.204 0.000 2.859 90 T HA 0.437 4.784 4.350 -0.004 0.000 0.281 90 T C -0.137 174.543 174.700 -0.032 0.000 1.005 90 T CA -0.749 61.333 62.100 -0.031 0.000 1.025 90 T CB 0.952 69.821 68.868 0.001 0.000 0.977 90 T HN 0.541 nan 8.240 nan 0.000 0.458 91 N N 2.969 121.571 118.700 -0.163 0.000 2.415 91 N HA 0.138 4.876 4.740 -0.004 0.000 0.250 91 N C -0.353 174.759 175.510 -0.663 0.000 1.127 91 N CA -0.245 52.427 53.050 -0.631 0.000 0.945 91 N CB -0.054 38.017 38.487 -0.693 0.000 1.196 91 N HN 0.570 nan 8.380 nan 0.000 0.499 92 L N 4.416 125.199 121.223 -0.733 0.000 3.094 92 L HA 0.256 4.594 4.340 -0.004 0.000 0.254 92 L C 0.076 176.540 176.870 -0.676 0.000 1.298 92 L CA -0.146 54.024 54.840 -1.117 0.000 1.050 92 L CB -0.385 41.150 42.059 -0.874 0.000 1.420 92 L HN 0.486 nan 8.230 nan 0.000 0.548 93 F N -5.734 114.087 119.950 -0.216 0.000 2.828 93 F HA 0.273 4.797 4.527 -0.004 0.000 0.368 93 F C 1.697 177.564 175.800 0.111 0.000 0.877 93 F CA -0.189 57.789 58.000 -0.036 0.000 1.071 93 F CB -0.237 38.703 39.000 -0.101 0.000 1.006 93 F HN -0.202 nan 8.300 nan 0.000 0.598 94 S N -0.476 115.199 115.700 -0.041 0.000 2.362 94 S HA -0.064 4.404 4.470 -0.004 0.000 0.221 94 S C 0.557 175.189 174.600 0.055 0.000 1.032 94 S CA 0.742 58.986 58.200 0.074 0.000 0.973 94 S CB -0.603 62.562 63.200 -0.059 0.000 0.849 94 S HN 0.554 nan 8.310 nan 0.000 0.465 95 H N 2.221 121.248 119.070 -0.072 0.000 2.815 95 H HA 0.112 4.665 4.556 -0.004 0.000 0.350 95 H C -1.924 173.300 175.328 -0.173 0.000 1.080 95 H CA -1.239 54.653 56.048 -0.259 0.000 1.433 95 H CB 0.865 30.246 29.762 -0.635 0.000 1.432 95 H HN -0.072 nan 8.280 nan 0.000 0.592 96 P HA -0.231 nan 4.420 nan 0.000 0.218 96 P C 1.451 178.738 177.300 -0.023 0.000 1.146 96 P CA 0.901 63.915 63.100 -0.145 0.000 0.820 96 P CB 0.149 31.691 31.700 -0.264 0.000 0.778 97 V N -1.631 118.319 119.914 0.060 0.000 2.626 97 V HA -0.168 3.950 4.120 -0.004 0.000 0.252 97 V C 1.181 177.170 176.094 -0.175 0.000 1.067 97 V CA 1.565 63.778 62.300 -0.146 0.000 1.081 97 V CB -0.979 30.635 31.823 -0.347 0.000 0.686 97 V HN -0.039 nan 8.190 nan 0.000 0.468 98 F N 1.172 121.192 119.950 0.117 0.000 2.664 98 F HA 0.221 4.746 4.527 -0.004 0.000 0.301 98 F C 2.017 177.836 175.800 0.032 0.000 1.126 98 F CA 0.057 58.098 58.000 0.069 0.000 1.373 98 F CB -0.704 38.322 39.000 0.043 0.000 1.042 98 F HN 0.260 nan 8.300 nan 0.000 0.535 99 K N 0.145 120.630 120.400 0.142 0.000 2.211 99 K HA -0.231 4.087 4.320 -0.004 0.000 0.204 99 K C 0.792 177.429 176.600 0.062 0.000 1.047 99 K CA 2.210 58.543 56.287 0.076 0.000 0.935 99 K CB -0.201 32.319 32.500 0.034 0.000 0.728 99 K HN 0.276 nan 8.250 nan 0.000 0.452 100 D N -0.066 120.386 120.400 0.086 0.000 2.431 100 D HA 0.204 4.842 4.640 -0.004 0.000 0.213 100 D C 0.094 176.440 176.300 0.077 0.000 1.130 100 D CA 0.649 54.688 54.000 0.064 0.000 0.834 100 D CB 1.008 41.851 40.800 0.071 0.000 0.985 100 D HN 0.497 nan 8.370 nan 0.000 0.504 101 G N -1.888 106.981 108.800 0.115 0.000 2.371 101 G HA2 0.283 4.240 3.960 -0.004 0.000 0.663 101 G HA3 0.283 4.240 3.960 -0.004 0.000 0.663 101 G C 0.421 175.448 174.900 0.212 0.000 1.311 101 G CA -0.335 44.818 45.100 0.089 0.000 0.985 101 G HN 0.300 nan 8.290 nan 0.000 0.566 102 G N -1.302 107.551 108.800 0.089 0.000 2.529 102 G HA2 0.456 4.414 3.960 -0.004 0.000 0.220 102 G HA3 0.456 4.414 3.960 -0.004 0.000 0.220 102 G C 1.350 176.422 174.900 0.286 0.000 1.976 102 G CA 0.990 46.171 45.100 0.134 0.000 0.789 102 G HN 0.532 nan 8.290 nan 0.000 0.695 103 F N 2.299 122.269 119.950 0.034 0.000 2.250 103 F HA -0.009 4.516 4.527 -0.004 0.000 0.301 103 F C 2.797 178.637 175.800 0.067 0.000 1.077 103 F CA 1.476 59.506 58.000 0.051 0.000 1.348 103 F CB -1.025 37.998 39.000 0.038 0.000 1.040 103 F HN 0.300 nan 8.300 nan 0.000 0.509 104 T N -4.253 110.460 114.554 0.265 0.000 3.174 104 T HA 0.187 4.534 4.350 -0.004 0.000 0.269 104 T C 0.650 175.459 174.700 0.182 0.000 1.017 104 T CA -0.078 62.146 62.100 0.207 0.000 0.899 104 T CB -0.316 68.699 68.868 0.245 0.000 1.077 104 T HN 0.007 nan 8.240 nan 0.000 0.552 105 S N 1.594 117.402 115.700 0.180 0.000 2.552 105 S HA 0.074 4.541 4.470 -0.004 0.000 0.289 105 S C 1.318 175.995 174.600 0.129 0.000 1.304 105 S CA -0.437 57.857 58.200 0.157 0.000 1.063 105 S CB 0.061 63.372 63.200 0.186 0.000 0.848 105 S HN 0.418 nan 8.310 nan 0.000 0.499 106 N N 2.736 121.501 118.700 0.109 0.000 2.289 106 N HA -0.068 4.669 4.740 -0.004 0.000 0.184 106 N C 0.238 175.795 175.510 0.079 0.000 1.016 106 N CA 0.671 53.774 53.050 0.089 0.000 0.872 106 N CB -0.245 38.288 38.487 0.077 0.000 0.973 106 N HN 0.697 nan 8.380 nan 0.000 0.433 107 D N 0.496 120.946 120.400 0.083 0.000 2.317 107 D HA 0.023 4.661 4.640 -0.004 0.000 0.252 107 D C 1.055 177.407 176.300 0.087 0.000 1.174 107 D CA -0.161 53.883 54.000 0.074 0.000 0.866 107 D CB 1.132 41.972 40.800 0.068 0.000 1.127 107 D HN 0.049 nan 8.370 nan 0.000 0.467 108 R N 2.310 122.853 120.500 0.071 0.000 2.120 108 R HA -0.147 4.191 4.340 -0.004 0.000 0.234 108 R C 1.998 178.351 176.300 0.087 0.000 1.123 108 R CA 1.758 57.902 56.100 0.073 0.000 0.975 108 R CB 0.054 30.384 30.300 0.052 0.000 0.866 108 R HN 0.477 nan 8.270 nan 0.000 0.446 109 S N -0.149 115.598 115.700 0.079 0.000 2.428 109 S HA -0.041 4.427 4.470 -0.004 0.000 0.230 109 S C 1.969 176.657 174.600 0.146 0.000 1.014 109 S CA 0.691 58.945 58.200 0.089 0.000 0.957 109 S CB -0.260 62.971 63.200 0.051 0.000 0.784 109 S HN 0.350 nan 8.310 nan 0.000 0.499 110 I N 1.780 122.442 120.570 0.154 0.000 2.252 110 I HA -0.140 4.027 4.170 -0.004 0.000 0.245 110 I C 2.981 179.283 176.117 0.310 0.000 1.102 110 I CA 1.045 62.487 61.300 0.238 0.000 1.385 110 I CB -0.398 37.711 38.000 0.181 0.000 1.064 110 I HN 0.273 nan 8.210 nan 0.000 0.414 111 R N 0.939 121.578 120.500 0.231 0.000 2.094 111 R HA -0.182 4.155 4.340 -0.004 0.000 0.239 111 R C 2.455 178.874 176.300 0.199 0.000 1.137 111 R CA 1.488 57.721 56.100 0.222 0.000 0.943 111 R CB -0.512 29.878 30.300 0.151 0.000 0.850 111 R HN 0.376 nan 8.270 nan 0.000 0.433 112 R N -0.219 120.379 120.500 0.164 0.000 2.091 112 R HA -0.163 4.174 4.340 -0.004 0.000 0.238 112 R C 2.215 178.640 176.300 0.209 0.000 1.136 112 R CA 1.655 57.838 56.100 0.138 0.000 0.959 112 R CB -0.468 29.901 30.300 0.115 0.000 0.856 112 R HN 0.182 nan 8.270 nan 0.000 0.437 113 F N 1.321 121.348 119.950 0.129 0.000 2.113 113 F HA -0.070 4.454 4.527 -0.004 0.000 0.297 113 F C 2.267 178.226 175.800 0.265 0.000 1.103 113 F CA 1.177 59.271 58.000 0.156 0.000 1.248 113 F CB -0.519 38.549 39.000 0.113 0.000 0.999 113 F HN -0.025 nan 8.300 nan 0.000 0.475 114 A N 0.153 123.121 122.820 0.246 0.000 1.933 114 A HA -0.163 4.155 4.320 -0.004 0.000 0.218 114 A C 2.117 179.810 177.584 0.182 0.000 1.175 114 A CA 1.733 53.890 52.037 0.200 0.000 0.628 114 A CB -1.233 17.963 19.000 0.327 0.000 0.814 114 A HN 0.490 nan 8.150 nan 0.000 0.444 115 L N -0.689 120.667 121.223 0.222 0.000 2.156 115 L HA 0.078 4.415 4.340 -0.004 0.000 0.208 115 L C 2.518 179.400 176.870 0.020 0.000 1.095 115 L CA 1.892 56.816 54.840 0.141 0.000 0.770 115 L CB -0.478 41.541 42.059 -0.067 0.000 0.914 115 L HN 0.302 nan 8.230 nan 0.000 0.439 116 A N -0.882 121.936 122.820 -0.004 0.000 1.970 116 A HA -0.156 4.161 4.320 -0.004 0.000 0.216 116 A C 2.379 179.973 177.584 0.017 0.000 1.170 116 A CA 1.359 53.391 52.037 -0.009 0.000 0.645 116 A CB -0.447 18.609 19.000 0.094 0.000 0.816 116 A HN 0.439 nan 8.150 nan 0.000 0.447 117 K N -0.243 120.085 120.400 -0.119 0.000 2.097 117 K HA -0.078 4.239 4.320 -0.004 0.000 0.206 117 K C 1.728 178.339 176.600 0.018 0.000 1.049 117 K CA 1.493 57.705 56.287 -0.125 0.000 0.933 117 K CB -0.190 32.130 32.500 -0.301 0.000 0.717 117 K HN 0.222 nan 8.250 nan 0.000 0.442 118 V N 1.402 121.348 119.914 0.054 0.000 2.307 118 V HA -0.229 3.888 4.120 -0.004 0.000 0.245 118 V C 2.205 178.298 176.094 -0.002 0.000 1.045 118 V CA 1.506 63.893 62.300 0.145 0.000 1.024 118 V CB -0.302 31.700 31.823 0.297 0.000 0.651 118 V HN 0.305 nan 8.190 nan 0.000 0.449 119 L N -0.779 120.362 121.223 -0.136 0.000 2.012 119 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 119 L C 2.499 179.177 176.870 -0.320 0.000 1.073 119 L CA 2.058 56.669 54.840 -0.381 0.000 0.748 119 L CB -0.873 40.807 42.059 -0.631 0.000 0.891 119 L HN 0.401 nan 8.230 nan 0.000 0.431 120 H N -1.043 117.974 119.070 -0.089 0.000 2.352 120 H HA -0.178 4.376 4.556 -0.004 0.000 0.299 120 H C 2.148 177.491 175.328 0.025 0.000 1.097 120 H CA 1.751 57.787 56.048 -0.019 0.000 1.311 120 H CB -0.011 29.739 29.762 -0.020 0.000 1.377 120 H HN 0.256 nan 8.280 nan 0.000 0.504 121 N N 0.228 119.013 118.700 0.142 0.000 2.309 121 N HA -0.077 4.661 4.740 -0.004 0.000 0.182 121 N C 1.540 177.128 175.510 0.130 0.000 1.018 121 N CA 0.632 53.805 53.050 0.206 0.000 0.876 121 N CB -0.037 38.646 38.487 0.326 0.000 0.972 121 N HN 0.327 nan 8.380 nan 0.000 0.434 122 I N 0.165 120.645 120.570 -0.149 0.000 2.315 122 I HA -0.219 3.949 4.170 -0.004 0.000 0.248 122 I C 1.316 177.307 176.117 -0.210 0.000 1.117 122 I CA 0.931 62.019 61.300 -0.353 0.000 1.404 122 I CB -0.207 37.592 38.000 -0.335 0.000 1.071 122 I HN 0.110 nan 8.210 nan 0.000 0.419 123 D N 0.779 121.159 120.400 -0.035 0.000 2.097 123 D HA -0.185 4.453 4.640 -0.004 0.000 0.195 123 D C 2.002 178.263 176.300 -0.066 0.000 0.989 123 D CA 1.146 55.121 54.000 -0.042 0.000 0.827 123 D CB -0.392 40.508 40.800 0.167 0.000 0.966 123 D HN 0.167 nan 8.370 nan 0.000 0.456 124 L N 0.761 122.007 121.223 0.040 0.000 2.131 124 L HA -0.047 4.290 4.340 -0.004 0.000 0.210 124 L C 2.036 178.943 176.870 0.061 0.000 1.092 124 L CA 1.577 56.468 54.840 0.085 0.000 0.759 124 L CB -0.707 41.448 42.059 0.160 0.000 0.903 124 L HN -0.027 nan 8.230 nan 0.000 0.435 125 A N -0.280 122.558 122.820 0.030 0.000 1.858 125 A HA -0.117 4.200 4.320 -0.004 0.000 0.216 125 A C 2.490 180.023 177.584 -0.085 0.000 1.190 125 A CA 1.980 54.033 52.037 0.027 0.000 0.617 125 A CB -1.291 17.814 19.000 0.175 0.000 0.827 125 A HN 0.574 nan 8.150 nan 0.000 0.443 126 A N -0.379 122.258 122.820 -0.305 0.000 1.865 126 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 126 A C 2.054 179.541 177.584 -0.162 0.000 1.191 126 A CA 1.976 53.763 52.037 -0.417 0.000 0.623 126 A CB -0.735 17.508 19.000 -1.261 0.000 0.826 126 A HN 0.676 nan 8.150 nan 0.000 0.444 127 E N -0.988 119.144 120.200 -0.114 0.000 2.171 127 E HA -0.203 4.144 4.350 -0.004 0.000 0.197 127 E C 1.783 178.411 176.600 0.047 0.000 0.997 127 E CA 1.404 57.804 56.400 -0.000 0.000 0.810 127 E CB -0.132 29.587 29.700 0.031 0.000 0.738 127 E HN 0.555 nan 8.360 nan 0.000 0.467 128 M N -1.282 118.359 119.600 0.068 0.000 2.506 128 M HA 0.087 4.564 4.480 -0.004 0.000 0.260 128 M C 1.574 177.921 176.300 0.079 0.000 1.104 128 M CA 1.197 56.571 55.300 0.123 0.000 1.112 128 M CB 0.561 33.288 32.600 0.212 0.000 1.401 128 M HN 0.367 nan 8.290 nan 0.000 0.473 129 G N 0.782 109.605 108.800 0.039 0.000 2.157 129 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.239 129 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.239 129 G C 0.299 175.214 174.900 0.025 0.000 0.982 129 G CA 0.141 45.257 45.100 0.028 0.000 0.650 129 G HN 0.734 nan 8.290 nan 0.000 0.527 130 A N -0.445 122.390 122.820 0.025 0.000 2.462 130 A HA 0.678 4.995 4.320 -0.004 0.000 0.243 130 A C 1.161 178.762 177.584 0.028 0.000 1.076 130 A CA 1.750 53.800 52.037 0.022 0.000 0.773 130 A CB 0.329 19.333 19.000 0.006 0.000 1.010 130 A HN 1.623 nan 8.150 nan 0.000 0.493 131 E N 0.965 121.185 120.200 0.034 0.000 2.340 131 E HA 0.268 4.616 4.350 -0.004 0.000 0.198 131 E C 0.573 177.210 176.600 0.061 0.000 0.961 131 E CA 1.219 57.639 56.400 0.033 0.000 0.905 131 E CB 0.059 29.767 29.700 0.014 0.000 0.884 131 E HN 0.683 nan 8.360 nan 0.000 0.491 132 T N -0.113 114.485 114.554 0.073 0.000 2.841 132 T HA 0.596 4.944 4.350 -0.004 0.000 0.283 132 T C -1.603 173.142 174.700 0.074 0.000 1.000 132 T CA -0.475 61.684 62.100 0.099 0.000 0.977 132 T CB 0.996 69.905 68.868 0.068 0.000 0.979 132 T HN 0.257 nan 8.240 nan 0.000 0.446 133 F N 3.791 123.733 119.950 -0.012 0.000 2.403 133 F HA 0.616 5.141 4.527 -0.004 0.000 0.355 133 F C -0.580 175.206 175.800 -0.023 0.000 1.119 133 F CA -0.743 57.236 58.000 -0.034 0.000 1.007 133 F CB 0.776 39.786 39.000 0.017 0.000 1.194 133 F HN 0.273 nan 8.300 nan 0.000 0.443 134 V N 7.014 126.628 119.914 -0.500 0.000 2.539 134 V HA 0.389 4.507 4.120 -0.004 0.000 0.292 134 V C 0.018 175.917 176.094 -0.324 0.000 1.045 134 V CA -0.561 61.553 62.300 -0.309 0.000 0.945 134 V CB 1.738 33.380 31.823 -0.303 0.000 0.993 134 V HN 0.709 nan 8.190 nan 0.000 0.464 135 M N 4.486 124.041 119.600 -0.074 0.000 2.134 135 M HA 0.326 4.803 4.480 -0.004 0.000 0.310 135 M C -1.563 174.792 176.300 0.091 0.000 0.966 135 M CA -0.162 55.132 55.300 -0.010 0.000 0.922 135 M CB 1.905 34.540 32.600 0.059 0.000 1.537 135 M HN 0.792 nan 8.290 nan 0.000 0.424 136 W N 3.721 124.947 121.300 -0.124 0.000 2.336 136 W HA 0.625 5.282 4.660 -0.004 0.000 0.315 136 W C 0.006 176.442 176.519 -0.138 0.000 1.016 136 W CA -0.966 56.315 57.345 -0.107 0.000 1.318 136 W CB 1.295 30.689 29.460 -0.110 0.000 1.247 136 W HN 0.726 nan 8.180 nan 0.000 0.414 137 G N 3.724 112.219 108.800 -0.508 0.000 3.316 137 G HA2 0.277 4.234 3.960 -0.004 0.000 0.255 137 G HA3 0.277 4.234 3.960 -0.004 0.000 0.255 137 G C 0.953 175.267 174.900 -0.976 0.000 0.880 137 G CA 0.074 44.820 45.100 -0.590 0.000 1.956 137 G HN 0.846 nan 8.290 nan 0.000 0.634 138 G N 1.015 108.804 108.800 -1.685 0.000 2.448 138 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.219 138 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.219 138 G C 1.683 176.056 174.900 -0.878 0.000 1.127 138 G CA 0.094 43.980 45.100 -2.024 0.000 0.766 138 G HN 0.455 nan 8.290 nan 0.000 0.552 139 R N 0.315 120.481 120.500 -0.558 0.000 2.397 139 R HA 0.109 4.447 4.340 -0.004 0.000 0.241 139 R C -0.281 175.855 176.300 -0.272 0.000 0.914 139 R CA -0.034 55.886 56.100 -0.299 0.000 1.071 139 R CB 0.419 30.649 30.300 -0.117 0.000 1.116 139 R HN 0.271 nan 8.270 nan 0.000 0.524 140 E N 1.748 121.754 120.200 -0.324 0.000 2.029 140 E HA 0.345 4.693 4.350 -0.004 0.000 0.276 140 E C 0.676 176.934 176.600 -0.571 0.000 1.163 140 E CA 0.061 56.324 56.400 -0.227 0.000 0.909 140 E CB 0.657 30.297 29.700 -0.100 0.000 1.046 140 E HN 0.369 nan 8.360 nan 0.000 0.406 141 G N 1.204 109.570 108.800 -0.722 0.000 2.455 141 G HA2 0.360 4.318 3.960 -0.004 0.000 0.223 141 G HA3 0.360 4.318 3.960 -0.004 0.000 0.223 141 G C -0.967 173.589 174.900 -0.574 0.000 1.226 141 G CA 0.004 44.363 45.100 -1.236 0.000 0.948 141 G HN 0.689 nan 8.290 nan 0.000 0.478 142 S N -1.727 113.720 115.700 -0.423 0.000 2.611 142 S HA 0.683 5.151 4.470 -0.004 0.000 0.268 142 S C -0.350 174.069 174.600 -0.302 0.000 1.156 142 S CA 0.005 58.060 58.200 -0.242 0.000 0.817 142 S CB 2.106 65.241 63.200 -0.109 0.000 1.122 142 S HN 0.528 nan 8.310 nan 0.000 0.466 143 E N -0.644 119.291 120.200 -0.442 0.000 2.413 143 E HA 0.344 4.691 4.350 -0.004 0.000 0.203 143 E C -1.047 175.057 176.600 -0.828 0.000 0.957 143 E CA 0.601 56.564 56.400 -0.728 0.000 0.950 143 E CB 0.161 29.236 29.700 -1.042 0.000 0.957 143 E HN 0.615 nan 8.360 nan 0.000 0.497 144 Y N -0.121 120.166 120.300 -0.021 0.000 2.425 144 Y HA 0.331 4.879 4.550 -0.004 0.000 0.344 144 Y C 0.694 176.599 175.900 0.008 0.000 0.969 144 Y CA -1.351 56.746 58.100 -0.005 0.000 1.052 144 Y CB 1.327 39.787 38.460 -0.000 0.000 1.215 144 Y HN -0.260 nan 8.280 nan 0.000 0.451 145 D N 2.087 122.580 120.400 0.155 0.000 2.178 145 D HA -0.091 4.547 4.640 -0.004 0.000 0.201 145 D C 1.968 178.335 176.300 0.111 0.000 0.980 145 D CA 1.594 55.657 54.000 0.105 0.000 0.842 145 D CB -0.141 40.707 40.800 0.080 0.000 0.948 145 D HN 0.946 nan 8.370 nan 0.000 0.472 146 G N -0.320 108.552 108.800 0.120 0.000 2.920 146 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.208 146 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.208 146 G C 1.533 176.492 174.900 0.099 0.000 1.159 146 G CA 0.024 45.178 45.100 0.091 0.000 0.784 146 G HN 0.127 nan 8.290 nan 0.000 0.535 147 S N -0.048 115.734 115.700 0.136 0.000 2.481 147 S HA 0.110 4.578 4.470 -0.004 0.000 0.231 147 S C 0.890 175.560 174.600 0.117 0.000 0.996 147 S CA 0.733 59.014 58.200 0.134 0.000 0.942 147 S CB 0.141 63.440 63.200 0.165 0.000 0.768 147 S HN 0.186 nan 8.310 nan 0.000 0.520 148 K N 1.236 121.710 120.400 0.123 0.000 2.477 148 K HA 0.265 4.583 4.320 -0.004 0.000 0.255 148 K C -1.476 175.173 176.600 0.081 0.000 0.952 148 K CA -0.652 55.709 56.287 0.123 0.000 0.826 148 K CB 1.423 34.055 32.500 0.220 0.000 1.331 148 K HN -0.079 nan 8.250 nan 0.000 0.437 149 D N 2.993 123.423 120.400 0.050 0.000 2.380 149 D HA 0.134 4.771 4.640 -0.004 0.000 0.230 149 D C 1.016 177.305 176.300 -0.017 0.000 1.154 149 D CA -0.189 53.824 54.000 0.021 0.000 0.859 149 D CB 0.730 41.538 40.800 0.013 0.000 1.045 149 D HN 0.411 nan 8.370 nan 0.000 0.495 150 L N 3.399 124.611 121.223 -0.017 0.000 2.079 150 L HA -0.177 4.161 4.340 -0.004 0.000 0.210 150 L C 2.470 179.264 176.870 -0.125 0.000 1.081 150 L CA 1.362 56.149 54.840 -0.088 0.000 0.752 150 L CB -0.335 41.713 42.059 -0.018 0.000 0.896 150 L HN 0.461 nan 8.230 nan 0.000 0.433 151 A N 0.009 122.790 122.820 -0.064 0.000 1.898 151 A HA -0.101 4.216 4.320 -0.004 0.000 0.216 151 A C 2.548 180.097 177.584 -0.059 0.000 1.181 151 A CA 1.543 53.551 52.037 -0.049 0.000 0.620 151 A CB -0.661 18.327 19.000 -0.021 0.000 0.819 151 A HN 0.373 nan 8.150 nan 0.000 0.442 152 A N -0.095 122.694 122.820 -0.051 0.000 1.933 152 A HA 0.179 4.497 4.320 -0.004 0.000 0.218 152 A C 2.466 180.012 177.584 -0.062 0.000 1.175 152 A CA 1.944 53.959 52.037 -0.036 0.000 0.628 152 A CB -0.946 18.046 19.000 -0.013 0.000 0.814 152 A HN 1.043 nan 8.150 nan 0.000 0.444 153 A N -0.106 122.627 122.820 -0.146 0.000 1.940 153 A HA -0.075 4.242 4.320 -0.004 0.000 0.219 153 A C 2.148 179.599 177.584 -0.223 0.000 1.176 153 A CA 1.582 53.473 52.037 -0.244 0.000 0.631 153 A CB -0.575 18.096 19.000 -0.548 0.000 0.814 153 A HN 0.495 nan 8.150 nan 0.000 0.446 154 L N -0.746 120.358 121.223 -0.197 0.000 2.072 154 L HA -0.143 4.195 4.340 -0.004 0.000 0.205 154 L C 2.083 179.024 176.870 0.118 0.000 1.079 154 L CA 1.249 56.081 54.840 -0.014 0.000 0.752 154 L CB -0.720 41.348 42.059 0.015 0.000 0.906 154 L HN 0.254 nan 8.230 nan 0.000 0.436 155 D N 0.022 120.446 120.400 0.040 0.000 2.123 155 D HA -0.145 4.492 4.640 -0.004 0.000 0.196 155 D C 2.394 178.722 176.300 0.046 0.000 0.992 155 D CA 0.981 55.004 54.000 0.038 0.000 0.833 155 D CB -0.143 40.662 40.800 0.007 0.000 0.954 155 D HN 0.134 nan 8.370 nan 0.000 0.455 156 R N -0.034 120.488 120.500 0.036 0.000 2.092 156 R HA -0.033 4.304 4.340 -0.004 0.000 0.231 156 R C 2.207 178.558 176.300 0.084 0.000 1.119 156 R CA 0.483 56.609 56.100 0.043 0.000 0.970 156 R CB -0.744 29.587 30.300 0.052 0.000 0.864 156 R HN 0.272 nan 8.270 nan 0.000 0.440 157 M N 0.776 120.463 119.600 0.144 0.000 2.059 157 M HA -0.134 4.344 4.480 -0.004 0.000 0.259 157 M C 2.361 178.909 176.300 0.413 0.000 1.072 157 M CA 1.711 57.170 55.300 0.265 0.000 1.117 157 M CB -0.294 32.346 32.600 0.067 0.000 1.320 157 M HN -0.043 nan 8.290 nan 0.000 0.408 158 R N -0.104 120.685 120.500 0.481 0.000 2.112 158 R HA -0.271 4.067 4.340 -0.004 0.000 0.242 158 R C 2.229 178.576 176.300 0.078 0.000 1.137 158 R CA 2.462 58.709 56.100 0.245 0.000 0.944 158 R CB -0.622 29.689 30.300 0.019 0.000 0.857 158 R HN 0.664 nan 8.270 nan 0.000 0.435 159 E N -1.163 119.048 120.200 0.018 0.000 2.070 159 E HA -0.183 4.165 4.350 -0.004 0.000 0.197 159 E C 1.825 178.324 176.600 -0.169 0.000 1.004 159 E CA 1.604 57.966 56.400 -0.063 0.000 0.805 159 E CB -0.370 29.290 29.700 -0.068 0.000 0.744 159 E HN 0.579 nan 8.360 nan 0.000 0.451 160 G N 0.160 108.754 108.800 -0.344 0.000 2.404 160 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.215 160 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.215 160 G C 1.653 176.277 174.900 -0.460 0.000 1.174 160 G CA 0.928 45.473 45.100 -0.925 0.000 0.780 160 G HN 0.244 nan 8.290 nan 0.000 0.537 161 V N 1.116 121.029 119.914 -0.002 0.000 2.358 161 V HA -0.113 4.004 4.120 -0.004 0.000 0.246 161 V C 2.465 178.643 176.094 0.139 0.000 1.047 161 V CA 2.004 64.443 62.300 0.231 0.000 1.035 161 V CB -0.330 31.729 31.823 0.394 0.000 0.658 161 V HN 0.238 nan 8.190 nan 0.000 0.452 162 D N -0.240 120.210 120.400 0.083 0.000 2.224 162 D HA -0.098 4.539 4.640 -0.004 0.000 0.205 162 D C 2.271 178.660 176.300 0.149 0.000 0.965 162 D CA 1.474 55.552 54.000 0.129 0.000 0.852 162 D CB -0.021 40.792 40.800 0.022 0.000 0.947 162 D HN 0.399 nan 8.370 nan 0.000 0.494 163 T N 0.394 114.966 114.554 0.030 0.000 2.777 163 T HA -0.064 4.283 4.350 -0.004 0.000 0.266 163 T C 2.015 176.737 174.700 0.037 0.000 1.040 163 T CA 1.293 63.399 62.100 0.010 0.000 1.141 163 T CB -0.153 68.665 68.868 -0.084 0.000 0.868 163 T HN 0.151 nan 8.240 nan 0.000 0.444 164 A N 1.624 124.462 122.820 0.030 0.000 1.877 164 A HA 0.110 4.428 4.320 -0.004 0.000 0.216 164 A C 2.635 180.278 177.584 0.098 0.000 1.186 164 A CA 1.949 54.026 52.037 0.067 0.000 0.620 164 A CB -1.208 17.855 19.000 0.106 0.000 0.822 164 A HN 0.501 nan 8.150 nan 0.000 0.443 165 A N -0.442 122.438 122.820 0.101 0.000 1.851 165 A HA 0.080 4.398 4.320 -0.004 0.000 0.216 165 A C 2.518 180.018 177.584 -0.140 0.000 1.195 165 A CA 2.146 54.209 52.037 0.042 0.000 0.622 165 A CB -1.633 17.452 19.000 0.142 0.000 0.831 165 A HN 0.875 nan 8.150 nan 0.000 0.444 166 G N -1.864 106.797 108.800 -0.232 0.000 2.469 166 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.220 166 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.220 166 G C 1.548 176.368 174.900 -0.134 0.000 1.136 166 G CA 1.451 46.343 45.100 -0.348 0.000 0.759 166 G HN 0.612 nan 8.290 nan 0.000 0.562 167 Y N 1.139 121.358 120.300 -0.134 0.000 2.145 167 Y HA -0.090 4.457 4.550 -0.004 0.000 0.286 167 Y C 2.614 178.435 175.900 -0.131 0.000 1.145 167 Y CA 1.413 59.444 58.100 -0.115 0.000 1.148 167 Y CB -0.219 38.189 38.460 -0.086 0.000 0.981 167 Y HN 0.199 nan 8.280 nan 0.000 0.507 168 I N 0.253 120.760 120.570 -0.105 0.000 2.127 168 I HA -0.387 3.781 4.170 -0.004 0.000 0.241 168 I C 2.366 178.336 176.117 -0.245 0.000 1.075 168 I CA 1.942 63.170 61.300 -0.121 0.000 1.334 168 I CB -0.419 37.592 38.000 0.018 0.000 1.040 168 I HN 0.193 nan 8.210 nan 0.000 0.405 169 K N 0.399 120.667 120.400 -0.220 0.000 2.063 169 K HA -0.219 4.099 4.320 -0.004 0.000 0.208 169 K C 1.748 178.197 176.600 -0.253 0.000 1.048 169 K CA 1.800 57.958 56.287 -0.216 0.000 0.928 169 K CB -0.296 32.066 32.500 -0.230 0.000 0.713 169 K HN 0.270 nan 8.250 nan 0.000 0.442 170 D N 0.709 120.935 120.400 -0.290 0.000 2.123 170 D HA -0.131 4.507 4.640 -0.004 0.000 0.196 170 D C 1.612 177.674 176.300 -0.397 0.000 0.992 170 D CA 1.190 55.013 54.000 -0.295 0.000 0.833 170 D CB 0.066 40.708 40.800 -0.263 0.000 0.954 170 D HN 0.078 nan 8.370 nan 0.000 0.455 171 K N -0.567 119.458 120.400 -0.626 0.000 2.400 171 K HA 0.148 4.466 4.320 -0.004 0.000 0.194 171 K C 1.111 177.304 176.600 -0.680 0.000 1.033 171 K CA 0.600 56.386 56.287 -0.834 0.000 1.021 171 K CB 0.544 32.056 32.500 -1.645 0.000 0.808 171 K HN 0.165 nan 8.250 nan 0.000 0.505 172 G N 2.219 110.747 108.800 -0.454 0.000 2.273 172 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.280 172 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.280 172 G C -0.407 174.405 174.900 -0.146 0.000 1.047 172 G CA 0.046 44.999 45.100 -0.246 0.000 0.869 172 G HN 0.134 nan 8.290 nan 0.000 0.502 173 Y N 0.149 120.377 120.300 -0.120 0.000 2.336 173 Y HA 0.363 4.911 4.550 -0.003 0.000 0.331 173 Y C 1.013 176.877 175.900 -0.060 0.000 1.211 173 Y CA -1.121 56.929 58.100 -0.083 0.000 1.346 173 Y CB 0.679 39.080 38.460 -0.099 0.000 1.271 173 Y HN 0.419 nan 8.280 nan 0.000 0.538 174 N N 2.639 121.416 118.700 0.128 0.000 2.918 174 N HA 0.445 5.182 4.740 -0.004 0.000 0.247 174 N C -1.293 174.247 175.510 0.051 0.000 1.117 174 N CA -0.123 52.960 53.050 0.054 0.000 1.005 174 N CB 0.269 38.771 38.487 0.024 0.000 1.297 174 N HN 0.493 nan 8.380 nan 0.000 0.513 175 L N 0.452 121.714 121.223 0.065 0.000 2.424 175 L HA 0.574 4.911 4.340 -0.004 0.000 0.258 175 L C -0.264 176.664 176.870 0.096 0.000 0.995 175 L CA -0.921 53.965 54.840 0.077 0.000 0.821 175 L CB 2.607 44.722 42.059 0.093 0.000 1.383 175 L HN 0.324 nan 8.230 nan 0.000 0.410 176 R N 1.693 122.274 120.500 0.136 0.000 2.803 176 R HA 0.686 5.024 4.340 -0.004 0.000 0.276 176 R C -1.172 175.344 176.300 0.360 0.000 0.978 176 R CA -0.841 55.408 56.100 0.248 0.000 0.939 176 R CB 2.545 32.938 30.300 0.154 0.000 1.179 176 R HN 0.428 nan 8.270 nan 0.000 0.472 177 I N 1.461 122.274 120.570 0.405 0.000 2.353 177 I HA 0.414 4.582 4.170 -0.004 0.000 0.293 177 I C -0.161 176.122 176.117 0.277 0.000 0.992 177 I CA -0.531 60.980 61.300 0.351 0.000 1.268 177 I CB 1.810 39.993 38.000 0.306 0.000 1.387 177 I HN 0.593 nan 8.210 nan 0.000 0.478 178 A N 7.798 130.744 122.820 0.209 0.000 2.319 178 A HA 0.736 5.053 4.320 -0.004 0.000 0.310 178 A C -0.686 176.946 177.584 0.080 0.000 1.152 178 A CA -0.554 51.542 52.037 0.099 0.000 0.783 178 A CB 0.789 19.885 19.000 0.160 0.000 1.184 178 A HN 0.671 nan 8.150 nan 0.000 0.474 179 L N 1.698 122.964 121.223 0.073 0.000 2.312 179 L HA 0.460 4.797 4.340 -0.004 0.000 0.281 179 L C 0.511 177.452 176.870 0.119 0.000 1.070 179 L CA -0.264 54.638 54.840 0.104 0.000 0.805 179 L CB 1.342 43.475 42.059 0.122 0.000 1.174 179 L HN 0.827 nan 8.230 nan 0.000 0.434 180 E N 4.739 125.038 120.200 0.166 0.000 2.102 180 E HA 0.361 4.709 4.350 -0.004 0.000 0.263 180 E C -2.473 174.315 176.600 0.313 0.000 0.894 180 E CA -1.949 54.590 56.400 0.232 0.000 0.746 180 E CB 1.524 31.361 29.700 0.229 0.000 1.129 180 E HN 0.288 nan 8.360 nan 0.000 0.416 181 P HA 0.169 nan 4.420 nan 0.000 0.275 181 P C -1.320 176.138 177.300 0.262 0.000 1.228 181 P CA -0.246 62.978 63.100 0.207 0.000 0.786 181 P CB 0.693 32.499 31.700 0.177 0.000 0.927 182 K N 2.899 123.366 120.400 0.112 0.000 2.561 182 K HA 0.266 4.584 4.320 -0.004 0.000 0.254 182 K C -2.475 174.077 176.600 -0.080 0.000 0.942 182 K CA -1.668 54.590 56.287 -0.048 0.000 0.818 182 K CB 2.097 34.515 32.500 -0.136 0.000 1.306 182 K HN 0.103 nan 8.250 nan 0.000 0.435 183 P HA -0.057 nan 4.420 nan 0.000 0.220 183 P C -0.567 176.656 177.300 -0.129 0.000 1.154 183 P CA 0.823 63.864 63.100 -0.099 0.000 0.830 183 P CB 0.131 31.798 31.700 -0.055 0.000 0.803 184 N N -1.246 117.381 118.700 -0.122 0.000 3.277 184 N HA 0.095 4.832 4.740 -0.004 0.000 0.278 184 N C -1.227 174.222 175.510 -0.102 0.000 1.544 184 N CA -0.571 52.404 53.050 -0.125 0.000 0.869 184 N CB 1.265 39.693 38.487 -0.099 0.000 1.584 184 N HN -0.121 nan 8.380 nan 0.000 0.564 185 E N 0.019 120.166 120.200 -0.087 0.000 6.993 185 E HA -0.105 4.243 4.350 -0.004 0.000 0.276 185 E C -2.001 174.593 176.600 -0.010 0.000 1.113 185 E CA -0.180 56.195 56.400 -0.042 0.000 1.400 185 E CB 0.154 29.853 29.700 -0.002 0.000 0.936 185 E HN 0.548 nan 8.360 nan 0.000 0.285 186 P HA -0.029 nan 4.420 nan 0.000 0.231 186 P C 0.159 177.387 177.300 -0.119 0.000 1.168 186 P CA 0.619 63.677 63.100 -0.070 0.000 0.779 186 P CB 0.255 31.927 31.700 -0.047 0.000 0.844 187 R N -0.192 120.201 120.500 -0.178 0.000 2.560 187 R HA 0.369 4.706 4.340 -0.004 0.000 0.270 187 R C 1.929 178.110 176.300 -0.199 0.000 1.074 187 R CA 0.009 55.980 56.100 -0.215 0.000 1.140 187 R CB -0.914 29.208 30.300 -0.297 0.000 1.073 187 R HN -0.000 nan 8.270 nan 0.000 0.527 188 G N 0.362 109.032 108.800 -0.218 0.000 2.422 188 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.218 188 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.218 188 G C -0.148 174.642 174.900 -0.184 0.000 1.140 188 G CA 0.677 45.665 45.100 -0.187 0.000 0.775 188 G HN 0.466 nan 8.290 nan 0.000 0.545 189 D N -0.396 119.861 120.400 -0.238 0.000 2.736 189 D HA 0.387 5.025 4.640 -0.004 0.000 0.243 189 D C -0.640 175.423 176.300 -0.395 0.000 1.304 189 D CA -0.341 53.506 54.000 -0.254 0.000 0.934 189 D CB 2.173 42.849 40.800 -0.207 0.000 1.382 189 D HN 0.024 nan 8.370 nan 0.000 0.571 190 I N 1.563 121.921 120.570 -0.353 0.000 2.566 190 I HA 0.329 4.497 4.170 -0.004 0.000 0.303 190 I C 0.076 175.956 176.117 -0.395 0.000 0.983 190 I CA -0.744 60.290 61.300 -0.443 0.000 1.235 190 I CB 0.856 38.656 38.000 -0.333 0.000 1.386 190 I HN 0.108 nan 8.210 nan 0.000 0.494 191 F N 4.421 124.256 119.950 -0.192 0.000 2.382 191 F HA 0.368 4.893 4.527 -0.004 0.000 0.331 191 F C 0.633 176.309 175.800 -0.206 0.000 1.121 191 F CA -0.842 57.045 58.000 -0.188 0.000 1.183 191 F CB 0.226 39.120 39.000 -0.176 0.000 1.207 191 F HN 0.241 nan 8.300 nan 0.000 0.555 192 L N 1.651 122.879 121.223 0.008 0.000 3.550 192 L HA -0.187 4.151 4.340 -0.004 0.000 0.523 192 L C -1.844 174.993 176.870 -0.056 0.000 1.312 192 L CA -0.419 54.416 54.840 -0.009 0.000 0.864 192 L CB -1.370 40.657 42.059 -0.053 0.000 1.592 192 L HN 0.463 nan 8.230 nan 0.000 0.859 193 P HA -0.082 nan 4.420 nan 0.000 0.223 193 P C 0.809 178.100 177.300 -0.015 0.000 1.151 193 P CA 1.869 64.876 63.100 -0.156 0.000 0.787 193 P CB 0.262 31.805 31.700 -0.262 0.000 0.788 194 T N -5.254 109.370 114.554 0.117 0.000 2.804 194 T HA 0.360 4.708 4.350 -0.004 0.000 0.290 194 T C 1.115 175.958 174.700 0.239 0.000 1.099 194 T CA -0.649 61.582 62.100 0.218 0.000 1.011 194 T CB 1.142 70.165 68.868 0.259 0.000 1.291 194 T HN -0.285 nan 8.240 nan 0.000 0.523 195 V N 1.257 121.289 119.914 0.197 0.000 2.287 195 V HA -0.022 4.095 4.120 -0.004 0.000 0.248 195 V C 2.945 179.121 176.094 0.137 0.000 1.053 195 V CA 2.715 65.107 62.300 0.153 0.000 1.027 195 V CB -1.539 30.357 31.823 0.122 0.000 0.646 195 V HN 1.091 nan 8.190 nan 0.000 0.447 196 G N -0.842 108.026 108.800 0.114 0.000 2.491 196 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.218 196 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.218 196 G C 1.278 176.177 174.900 -0.001 0.000 1.180 196 G CA 1.466 46.578 45.100 0.019 0.000 0.774 196 G HN 0.646 nan 8.290 nan 0.000 0.562 197 H N 0.250 119.372 119.070 0.086 0.000 2.352 197 H HA 0.024 4.578 4.556 -0.004 0.000 0.299 197 H C 2.812 178.211 175.328 0.119 0.000 1.097 197 H CA 1.284 57.388 56.048 0.093 0.000 1.311 197 H CB -0.580 29.224 29.762 0.071 0.000 1.377 197 H HN 0.375 nan 8.280 nan 0.000 0.504 198 G N 0.551 109.489 108.800 0.230 0.000 2.433 198 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.216 198 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.216 198 G C 1.683 176.699 174.900 0.192 0.000 1.186 198 G CA 0.957 46.171 45.100 0.191 0.000 0.779 198 G HN 0.284 nan 8.290 nan 0.000 0.543 199 L N 0.767 122.068 121.223 0.131 0.000 2.012 199 L HA -0.118 4.220 4.340 -0.004 0.000 0.210 199 L C 3.462 180.389 176.870 0.096 0.000 1.073 199 L CA 1.199 56.094 54.840 0.092 0.000 0.748 199 L CB -0.468 41.638 42.059 0.078 0.000 0.891 199 L HN 0.322 nan 8.230 nan 0.000 0.431 200 A N -0.070 122.811 122.820 0.102 0.000 1.865 200 A HA -0.299 4.019 4.320 -0.004 0.000 0.217 200 A C 2.197 179.852 177.584 0.118 0.000 1.191 200 A CA 1.842 53.930 52.037 0.086 0.000 0.623 200 A CB -1.032 18.003 19.000 0.057 0.000 0.826 200 A HN 0.417 nan 8.150 nan 0.000 0.444 201 F N 0.795 120.767 119.950 0.036 0.000 2.091 201 F HA -0.237 4.288 4.527 -0.003 0.000 0.299 201 F C 1.945 177.761 175.800 0.025 0.000 1.103 201 F CA 1.972 59.995 58.000 0.038 0.000 1.228 201 F CB -0.301 38.736 39.000 0.061 0.000 0.984 201 F HN 0.207 nan 8.300 nan 0.000 0.477 202 I N 0.356 120.955 120.570 0.048 0.000 2.248 202 I HA -0.279 3.889 4.170 -0.004 0.000 0.248 202 I C 1.955 177.990 176.117 -0.137 0.000 1.107 202 I CA 1.270 62.524 61.300 -0.078 0.000 1.373 202 I CB -0.547 37.458 38.000 0.009 0.000 1.055 202 I HN 0.139 nan 8.210 nan 0.000 0.418 203 E N 0.464 120.612 120.200 -0.087 0.000 2.472 203 E HA -0.153 4.194 4.350 -0.004 0.000 0.200 203 E C 1.703 178.231 176.600 -0.121 0.000 1.046 203 E CA 0.691 57.042 56.400 -0.081 0.000 0.871 203 E CB -0.106 29.570 29.700 -0.039 0.000 0.806 203 E HN 0.553 nan 8.360 nan 0.000 0.533 204 Q N -0.419 119.261 119.800 -0.200 0.000 2.282 204 Q HA 0.210 4.548 4.340 -0.004 0.000 0.206 204 Q C 0.791 176.631 176.000 -0.268 0.000 0.878 204 Q CA -0.045 55.630 55.803 -0.214 0.000 0.944 204 Q CB 0.747 29.355 28.738 -0.216 0.000 1.100 204 Q HN 0.270 nan 8.270 nan 0.000 0.509 205 L N 0.834 121.874 121.223 -0.305 0.000 2.439 205 L HA 0.138 4.476 4.340 -0.004 0.000 0.261 205 L C 1.790 178.530 176.870 -0.215 0.000 1.153 205 L CA -0.098 54.577 54.840 -0.275 0.000 0.808 205 L CB 0.691 42.605 42.059 -0.241 0.000 1.126 205 L HN 0.103 nan 8.230 nan 0.000 0.460 206 E N 0.235 120.271 120.200 -0.274 0.000 2.112 206 E HA -0.127 4.220 4.350 -0.004 0.000 0.190 206 E C 0.634 176.968 176.600 -0.443 0.000 0.979 206 E CA 0.754 56.916 56.400 -0.397 0.000 0.814 206 E CB 0.324 29.692 29.700 -0.554 0.000 0.762 206 E HN 0.563 nan 8.360 nan 0.000 0.460 207 H N -0.753 118.298 119.070 -0.031 0.000 2.503 207 H HA 0.211 4.764 4.556 -0.005 0.000 0.296 207 H C 1.270 176.605 175.328 0.011 0.000 1.097 207 H CA 0.429 56.476 56.048 -0.003 0.000 1.055 207 H CB 0.494 30.265 29.762 0.015 0.000 1.580 207 H HN 0.267 nan 8.280 nan 0.000 0.546 208 G N 1.353 110.184 108.800 0.051 0.000 2.475 208 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.220 208 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.220 208 G C 1.560 176.512 174.900 0.086 0.000 1.125 208 G CA 1.007 46.127 45.100 0.034 0.000 0.755 208 G HN 0.531 nan 8.290 nan 0.000 0.565 209 D N 1.445 121.906 120.400 0.102 0.000 2.190 209 D HA -0.205 4.433 4.640 -0.004 0.000 0.200 209 D C 2.218 178.635 176.300 0.195 0.000 0.992 209 D CA 1.400 55.474 54.000 0.123 0.000 0.854 209 D CB -0.410 40.445 40.800 0.091 0.000 0.936 209 D HN 0.628 nan 8.370 nan 0.000 0.462 210 I N -1.837 118.855 120.570 0.203 0.000 3.941 210 I HA 0.260 4.428 4.170 -0.004 0.000 0.335 210 I C -0.575 175.771 176.117 0.382 0.000 1.402 210 I CA -0.650 60.812 61.300 0.271 0.000 1.112 210 I CB 0.738 38.832 38.000 0.156 0.000 1.043 210 I HN -0.298 nan 8.210 nan 0.000 0.395 211 V N 1.796 121.865 119.914 0.258 0.000 2.448 211 V HA 0.891 5.008 4.120 -0.004 0.000 0.295 211 V C 0.590 176.506 176.094 -0.297 0.000 1.025 211 V CA -0.164 62.191 62.300 0.091 0.000 0.859 211 V CB 0.839 32.721 31.823 0.099 0.000 0.988 211 V HN 0.427 nan 8.190 nan 0.000 0.431 212 G N 3.525 111.809 108.800 -0.859 0.000 3.058 212 G HA2 0.788 4.746 3.960 -0.004 0.000 0.282 212 G HA3 0.788 4.746 3.960 -0.004 0.000 0.282 212 G C -1.443 173.105 174.900 -0.587 0.000 1.248 212 G CA -0.740 43.593 45.100 -1.279 0.000 0.822 212 G HN 0.521 nan 8.290 nan 0.000 0.579 213 L N -0.453 120.558 121.223 -0.353 0.000 2.301 213 L HA 0.540 4.878 4.340 -0.004 0.000 0.264 213 L C -0.878 176.023 176.870 0.052 0.000 1.016 213 L CA -0.940 53.860 54.840 -0.066 0.000 0.821 213 L CB 2.414 44.473 42.059 -0.000 0.000 1.346 213 L HN 0.578 nan 8.230 nan 0.000 0.429 214 N N 1.269 120.028 118.700 0.099 0.000 2.790 214 N HA 0.352 5.089 4.740 -0.004 0.000 0.256 214 N C -2.753 172.845 175.510 0.147 0.000 1.409 214 N CA -1.396 51.744 53.050 0.150 0.000 0.799 214 N CB 1.212 39.779 38.487 0.135 0.000 1.170 214 N HN 0.109 nan 8.380 nan 0.000 0.507 215 P HA 0.108 nan 4.420 nan 0.000 0.269 215 P C -1.023 176.413 177.300 0.226 0.000 1.215 215 P CA 0.105 63.344 63.100 0.232 0.000 0.780 215 P CB 0.669 32.505 31.700 0.227 0.000 0.898 216 E N 0.357 120.644 120.200 0.145 0.000 2.263 216 E HA 0.213 4.560 4.350 -0.004 0.000 0.268 216 E C 0.303 176.627 176.600 -0.460 0.000 0.884 216 E CA -0.450 55.824 56.400 -0.211 0.000 0.766 216 E CB 0.887 30.212 29.700 -0.625 0.000 1.196 216 E HN 0.246 nan 8.360 nan 0.000 0.416 217 T N 2.817 116.789 114.554 -0.969 0.000 2.536 217 T HA -0.246 4.102 4.350 -0.004 0.000 0.263 217 T C 1.634 176.012 174.700 -0.536 0.000 1.115 217 T CA 1.913 63.236 62.100 -1.295 0.000 1.180 217 T CB -0.674 67.753 68.868 -0.736 0.000 0.864 217 T HN 0.752 nan 8.240 nan 0.000 0.419 218 G N 0.837 109.447 108.800 -0.316 0.000 2.505 218 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.220 218 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.220 218 G C 1.207 176.118 174.900 0.019 0.000 1.145 218 G CA 1.395 46.417 45.100 -0.131 0.000 0.761 218 G HN 0.703 nan 8.290 nan 0.000 0.571 219 H N 0.111 119.119 119.070 -0.103 0.000 2.256 219 H HA -0.039 4.514 4.556 -0.004 0.000 0.299 219 H C 2.694 178.031 175.328 0.015 0.000 1.071 219 H CA 0.930 56.962 56.048 -0.027 0.000 1.280 219 H CB 0.132 29.902 29.762 0.014 0.000 1.370 219 H HN 0.225 nan 8.280 nan 0.000 0.490 220 E N 1.141 121.456 120.200 0.192 0.000 2.153 220 E HA -0.165 4.183 4.350 -0.004 0.000 0.194 220 E C 2.122 178.788 176.600 0.111 0.000 0.988 220 E CA 0.897 57.409 56.400 0.185 0.000 0.811 220 E CB -0.250 29.639 29.700 0.314 0.000 0.746 220 E HN 0.630 nan 8.360 nan 0.000 0.466 221 Q N -0.148 119.687 119.800 0.059 0.000 2.224 221 Q HA 0.006 4.343 4.340 -0.004 0.000 0.203 221 Q C 2.067 178.072 176.000 0.008 0.000 0.970 221 Q CA 0.876 56.690 55.803 0.019 0.000 0.865 221 Q CB -0.202 28.524 28.738 -0.021 0.000 0.922 221 Q HN 0.283 nan 8.270 nan 0.000 0.445 222 M N -0.363 119.245 119.600 0.014 0.000 2.539 222 M HA -0.082 4.395 4.480 -0.004 0.000 0.261 222 M C 1.450 177.752 176.300 0.004 0.000 1.069 222 M CA 0.877 56.175 55.300 -0.004 0.000 1.081 222 M CB 0.197 32.792 32.600 -0.009 0.000 1.412 222 M HN 0.144 nan 8.290 nan 0.000 0.482 223 A N -0.634 122.200 122.820 0.022 0.000 2.465 223 A HA 0.517 4.834 4.320 -0.004 0.000 0.255 223 A C 1.460 179.057 177.584 0.022 0.000 1.274 223 A CA 0.360 52.410 52.037 0.023 0.000 0.920 223 A CB -0.381 18.645 19.000 0.043 0.000 1.033 223 A HN 0.551 nan 8.150 nan 0.000 0.516 224 G N -0.222 108.587 108.800 0.015 0.000 2.179 224 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.257 224 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.257 224 G C 0.159 175.062 174.900 0.005 0.000 1.010 224 G CA 0.618 45.721 45.100 0.005 0.000 0.736 224 G HN 0.484 nan 8.290 nan 0.000 0.513 225 L N -0.280 120.959 121.223 0.028 0.000 2.456 225 L HA 0.341 4.678 4.340 -0.004 0.000 0.257 225 L C 0.865 177.748 176.870 0.021 0.000 1.162 225 L CA -0.919 53.937 54.840 0.027 0.000 0.808 225 L CB 0.543 42.644 42.059 0.070 0.000 1.136 225 L HN 0.149 nan 8.230 nan 0.000 0.466 226 N N 0.852 119.524 118.700 -0.046 0.000 2.415 226 N HA -0.005 4.733 4.740 -0.004 0.000 0.246 226 N C 0.494 176.030 175.510 0.042 0.000 1.078 226 N CA -0.047 52.941 53.050 -0.104 0.000 0.942 226 N CB 0.627 38.826 38.487 -0.481 0.000 1.140 226 N HN 0.515 nan 8.380 nan 0.000 0.501 227 F N 3.628 123.569 119.950 -0.016 0.000 2.161 227 F HA -0.144 4.380 4.527 -0.004 0.000 0.300 227 F C 1.903 177.742 175.800 0.065 0.000 1.089 227 F CA 1.475 59.497 58.000 0.036 0.000 1.282 227 F CB -0.212 38.817 39.000 0.048 0.000 1.010 227 F HN 0.426 nan 8.300 nan 0.000 0.485 228 T N -1.145 113.415 114.554 0.010 0.000 2.821 228 T HA -0.183 4.165 4.350 -0.004 0.000 0.267 228 T C 1.713 176.448 174.700 0.058 0.000 1.046 228 T CA 1.792 63.887 62.100 -0.008 0.000 1.139 228 T CB -0.652 68.288 68.868 0.119 0.000 0.871 228 T HN 0.508 nan 8.240 nan 0.000 0.454 229 H N 0.090 119.118 119.070 -0.070 0.000 2.423 229 H HA 0.043 4.597 4.556 -0.004 0.000 0.297 229 H C 2.674 177.959 175.328 -0.072 0.000 1.075 229 H CA 0.521 56.531 56.048 -0.063 0.000 1.342 229 H CB -0.117 29.607 29.762 -0.063 0.000 1.395 229 H HN 0.411 nan 8.280 nan 0.000 0.530 230 G N 1.700 110.513 108.800 0.022 0.000 2.394 230 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.214 230 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.214 230 G C 1.793 176.632 174.900 -0.101 0.000 1.176 230 G CA 0.879 45.962 45.100 -0.028 0.000 0.786 230 G HN 0.486 nan 8.290 nan 0.000 0.533 231 I N -0.732 119.652 120.570 -0.311 0.000 2.361 231 I HA 0.067 4.235 4.170 -0.004 0.000 0.251 231 I C 2.814 178.907 176.117 -0.040 0.000 1.133 231 I CA 1.335 62.473 61.300 -0.270 0.000 1.413 231 I CB -0.481 37.209 38.000 -0.518 0.000 1.073 231 I HN 0.143 nan 8.210 nan 0.000 0.424 232 A N 1.069 123.906 122.820 0.030 0.000 1.892 232 A HA -0.312 4.005 4.320 -0.004 0.000 0.218 232 A C 2.481 180.191 177.584 0.209 0.000 1.188 232 A CA 2.316 54.490 52.037 0.228 0.000 0.631 232 A CB -0.937 18.190 19.000 0.211 0.000 0.822 232 A HN 0.690 nan 8.150 nan 0.000 0.447 233 Q N -0.908 118.963 119.800 0.118 0.000 2.167 233 Q HA -0.064 4.274 4.340 -0.004 0.000 0.202 233 Q C 2.186 178.336 176.000 0.250 0.000 0.970 233 Q CA 1.254 57.160 55.803 0.171 0.000 0.855 233 Q CB -0.303 28.487 28.738 0.086 0.000 0.911 233 Q HN 0.641 nan 8.270 nan 0.000 0.438 234 A N 0.801 123.712 122.820 0.152 0.000 1.877 234 A HA -0.163 4.155 4.320 -0.004 0.000 0.216 234 A C 2.006 179.691 177.584 0.168 0.000 1.186 234 A CA 0.945 53.059 52.037 0.128 0.000 0.620 234 A CB -0.710 18.330 19.000 0.067 0.000 0.822 234 A HN 0.475 nan 8.150 nan 0.000 0.443 235 L N -2.155 119.193 121.223 0.209 0.000 2.005 235 L HA -0.190 4.147 4.340 -0.004 0.000 0.207 235 L C 2.508 179.528 176.870 0.250 0.000 1.072 235 L CA 2.004 56.999 54.840 0.259 0.000 0.744 235 L CB -0.476 41.788 42.059 0.342 0.000 0.895 235 L HN 0.774 nan 8.230 nan 0.000 0.433 236 W N 0.815 122.148 121.300 0.054 0.000 2.305 236 W HA -0.325 4.333 4.660 -0.003 0.000 0.308 236 W C 2.182 178.699 176.519 -0.003 0.000 1.226 236 W CA 2.220 59.539 57.345 -0.042 0.000 1.253 236 W CB -0.204 29.192 29.460 -0.106 0.000 1.146 236 W HN 0.180 nan 8.180 nan 0.000 0.507 237 A N -0.126 122.693 122.820 -0.002 0.000 2.208 237 A HA 0.027 4.345 4.320 -0.004 0.000 0.209 237 A C 0.794 178.338 177.584 -0.067 0.000 1.161 237 A CA 1.086 53.030 52.037 -0.155 0.000 0.782 237 A CB -0.407 18.596 19.000 0.006 0.000 0.816 237 A HN 0.348 nan 8.150 nan 0.000 0.477 238 E N -0.964 119.250 120.200 0.024 0.000 2.340 238 E HA -0.164 4.184 4.350 -0.004 0.000 0.240 238 E C -0.329 176.390 176.600 0.198 0.000 1.154 238 E CA 0.734 57.196 56.400 0.103 0.000 0.717 238 E CB -1.343 28.379 29.700 0.036 0.000 1.250 238 E HN 0.557 nan 8.360 nan 0.000 0.386 239 K N -0.085 120.419 120.400 0.173 0.000 2.483 239 K HA 0.158 4.475 4.320 -0.004 0.000 0.206 239 K C 0.515 177.190 176.600 0.125 0.000 1.086 239 K CA -0.391 55.951 56.287 0.091 0.000 1.052 239 K CB 0.455 32.931 32.500 -0.040 0.000 0.904 239 K HN 0.078 nan 8.250 nan 0.000 0.557 240 L N 2.306 123.689 121.223 0.266 0.000 2.395 240 L HA 0.205 4.543 4.340 -0.004 0.000 0.268 240 L C 0.234 177.420 176.870 0.528 0.000 1.223 240 L CA 0.159 55.157 54.840 0.264 0.000 1.093 240 L CB -0.449 41.702 42.059 0.154 0.000 1.349 240 L HN -0.103 nan 8.230 nan 0.000 0.427 241 F N 2.273 122.352 119.950 0.215 0.000 2.569 241 F HA 0.190 4.714 4.527 -0.005 0.000 0.295 241 F C 1.257 177.283 175.800 0.376 0.000 1.115 241 F CA 0.109 58.265 58.000 0.260 0.000 1.450 241 F CB -0.534 38.578 39.000 0.187 0.000 1.107 241 F HN 0.558 nan 8.300 nan 0.000 0.563 242 H N -1.688 117.589 119.070 0.345 0.000 2.902 242 H HA 0.508 5.061 4.556 -0.004 0.000 0.297 242 H C -1.531 173.824 175.328 0.046 0.000 1.406 242 H CA -0.817 55.374 56.048 0.238 0.000 1.134 242 H CB 1.771 31.631 29.762 0.164 0.000 1.833 242 H HN -0.046 nan 8.280 nan 0.000 0.527 243 I N 1.570 122.077 120.570 -0.104 0.000 2.841 243 I HA 0.203 4.370 4.170 -0.004 0.000 0.298 243 I C -1.626 174.486 176.117 -0.008 0.000 1.304 243 I CA -0.578 60.680 61.300 -0.069 0.000 1.019 243 I CB 2.274 40.084 38.000 -0.316 0.000 1.282 243 I HN 0.449 nan 8.210 nan 0.000 0.432 244 D N 7.056 127.482 120.400 0.043 0.000 2.408 244 D HA 0.560 5.198 4.640 -0.004 0.000 0.243 244 D C -1.015 175.193 176.300 -0.154 0.000 1.075 244 D CA 0.072 54.074 54.000 0.002 0.000 0.832 244 D CB 2.238 43.075 40.800 0.063 0.000 1.162 244 D HN 0.302 nan 8.370 nan 0.000 0.515 245 L N 3.348 124.417 121.223 -0.257 0.000 2.322 245 L HA 0.555 4.893 4.340 -0.004 0.000 0.281 245 L C 0.053 176.930 176.870 0.011 0.000 1.014 245 L CA -0.664 54.026 54.840 -0.250 0.000 0.815 245 L CB 1.073 42.730 42.059 -0.670 0.000 1.247 245 L HN 0.443 nan 8.230 nan 0.000 0.421 246 N N 1.565 120.346 118.700 0.136 0.000 3.427 246 N HA 0.520 5.258 4.740 -0.004 0.000 0.313 246 N C -1.032 174.540 175.510 0.104 0.000 1.491 246 N CA -0.600 52.535 53.050 0.142 0.000 0.870 246 N CB 1.076 39.589 38.487 0.043 0.000 1.763 246 N HN 0.477 nan 8.380 nan 0.000 0.502 247 G N -1.256 107.554 108.800 0.018 0.000 2.542 247 G HA2 0.554 4.512 3.960 -0.004 0.000 0.311 247 G HA3 0.554 4.512 3.960 -0.004 0.000 0.311 247 G C -1.719 173.145 174.900 -0.060 0.000 1.298 247 G CA -0.290 44.793 45.100 -0.029 0.000 0.973 247 G HN 0.614 nan 8.290 nan 0.000 0.487 248 Q N 0.409 120.162 119.800 -0.079 0.000 2.285 248 Q HA 0.503 4.840 4.340 -0.004 0.000 0.269 248 Q C -0.560 175.387 176.000 -0.089 0.000 1.030 248 Q CA -0.539 55.201 55.803 -0.105 0.000 0.788 248 Q CB 1.531 30.203 28.738 -0.110 0.000 1.266 248 Q HN 0.508 nan 8.270 nan 0.000 0.438 249 R N 2.728 123.167 120.500 -0.101 0.000 3.050 249 R HA 0.664 5.002 4.340 -0.004 0.000 0.275 249 R C -0.444 175.808 176.300 -0.080 0.000 1.373 249 R CA 0.101 56.157 56.100 -0.074 0.000 1.612 249 R CB 0.748 31.014 30.300 -0.056 0.000 1.218 249 R HN 0.929 nan 8.270 nan 0.000 0.621 250 G N 1.304 110.062 108.800 -0.071 0.000 2.603 250 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.686 250 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.686 250 G C -0.491 174.365 174.900 -0.073 0.000 1.286 250 G CA -1.144 43.919 45.100 -0.061 0.000 0.871 250 G HN 0.337 nan 8.290 nan 0.000 0.568 251 I N 2.033 122.575 120.570 -0.047 0.000 2.406 251 I HA 0.421 4.588 4.170 -0.004 0.000 0.293 251 I C 0.824 176.918 176.117 -0.037 0.000 1.101 251 I CA 0.449 61.727 61.300 -0.037 0.000 1.334 251 I CB 0.164 38.154 38.000 -0.017 0.000 1.421 251 I HN 0.814 nan 8.210 nan 0.000 0.513 252 K N 5.102 125.465 120.400 -0.061 0.000 2.719 252 K HA 0.286 4.604 4.320 -0.004 0.000 0.281 252 K C -0.848 175.723 176.600 -0.049 0.000 0.991 252 K CA -1.084 55.188 56.287 -0.025 0.000 0.760 252 K CB 0.414 32.890 32.500 -0.040 0.000 1.438 252 K HN 0.220 nan 8.250 nan 0.000 0.350 253 Y N 0.411 120.715 120.300 0.006 0.000 2.546 253 Y HA 0.167 4.715 4.550 -0.004 0.000 0.351 253 Y C 0.125 176.020 175.900 -0.008 0.000 1.266 253 Y CA -0.423 57.679 58.100 0.003 0.000 1.487 253 Y CB -0.010 38.465 38.460 0.026 0.000 1.365 253 Y HN 0.574 nan 8.280 nan 0.000 0.642 254 D N 1.545 121.958 120.400 0.021 0.000 2.363 254 D HA 0.020 4.658 4.640 -0.004 0.000 0.263 254 D C 0.298 176.540 176.300 -0.097 0.000 1.258 254 D CA 0.333 54.297 54.000 -0.060 0.000 0.907 254 D CB 0.823 41.624 40.800 0.002 0.000 1.107 254 D HN 0.713 nan 8.370 nan 0.000 0.495 255 Q N 1.940 121.581 119.800 -0.265 0.000 2.204 255 Q HA -0.024 4.314 4.340 -0.004 0.000 0.198 255 Q C -0.086 175.849 176.000 -0.108 0.000 0.946 255 Q CA 0.258 55.932 55.803 -0.214 0.000 0.859 255 Q CB 0.361 28.932 28.738 -0.278 0.000 0.946 255 Q HN 0.544 nan 8.270 nan 0.000 0.474 256 D N 0.762 121.099 120.400 -0.106 0.000 2.708 256 D HA -0.163 4.474 4.640 -0.004 0.000 0.236 256 D C -0.563 175.737 176.300 -0.001 0.000 1.146 256 D CA 0.682 54.636 54.000 -0.078 0.000 0.662 256 D CB -1.332 39.366 40.800 -0.170 0.000 1.059 256 D HN 0.242 nan 8.370 nan 0.000 0.428 257 L N -0.829 120.398 121.223 0.006 0.000 2.475 257 L HA 0.251 4.588 4.340 -0.004 0.000 0.250 257 L C 1.509 178.395 176.870 0.026 0.000 1.224 257 L CA -0.742 54.122 54.840 0.040 0.000 0.821 257 L CB 0.266 42.343 42.059 0.030 0.000 1.141 257 L HN -0.205 nan 8.230 nan 0.000 0.494 258 V N 0.345 120.167 119.914 -0.153 0.000 3.096 258 V HA -0.101 4.017 4.120 -0.004 0.000 0.306 258 V C 0.168 176.121 176.094 -0.236 0.000 1.088 258 V CA -0.119 61.932 62.300 -0.415 0.000 1.129 258 V CB 0.648 31.941 31.823 -0.885 0.000 1.014 258 V HN 0.381 nan 8.190 nan 0.000 0.486 259 F N 2.981 122.746 119.950 -0.309 0.000 2.578 259 F HA 0.477 5.002 4.527 -0.004 0.000 0.376 259 F C 1.191 176.952 175.800 -0.066 0.000 1.085 259 F CA 0.874 58.814 58.000 -0.100 0.000 1.260 259 F CB 0.198 39.240 39.000 0.070 0.000 1.095 259 F HN 0.759 nan 8.300 nan 0.000 0.573 260 G N 4.367 112.850 108.800 -0.529 0.000 2.213 260 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.236 260 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.236 260 G C 0.916 175.799 174.900 -0.027 0.000 0.991 260 G CA 0.308 45.188 45.100 -0.365 0.000 0.629 260 G HN 0.830 nan 8.290 nan 0.000 0.517 261 H N 0.780 119.751 119.070 -0.164 0.000 2.539 261 H HA 0.352 4.906 4.556 -0.004 0.000 0.267 261 H C 2.003 177.276 175.328 -0.092 0.000 0.982 261 H CA 0.078 56.063 56.048 -0.105 0.000 1.146 261 H CB 0.577 30.297 29.762 -0.069 0.000 1.382 261 H HN 0.503 nan 8.280 nan 0.000 0.577 262 G N 0.297 109.098 108.800 0.002 0.000 3.365 262 G HA2 -0.084 3.873 3.960 -0.004 0.000 0.185 262 G HA3 -0.084 3.873 3.960 -0.004 0.000 0.185 262 G C -0.333 174.535 174.900 -0.054 0.000 1.565 262 G CA -0.322 44.756 45.100 -0.037 0.000 0.984 262 G HN 0.140 nan 8.290 nan 0.000 0.604 263 D N 0.738 121.105 120.400 -0.055 0.000 2.416 263 D HA 0.103 4.741 4.640 -0.004 0.000 0.240 263 D C 1.419 177.690 176.300 -0.048 0.000 1.250 263 D CA -0.466 53.511 54.000 -0.039 0.000 0.967 263 D CB 0.904 41.694 40.800 -0.017 0.000 1.059 263 D HN 0.035 nan 8.370 nan 0.000 0.512 264 L N 3.788 124.974 121.223 -0.062 0.000 2.017 264 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 264 L C 2.108 178.965 176.870 -0.022 0.000 1.073 264 L CA 1.823 56.615 54.840 -0.081 0.000 0.745 264 L CB -0.771 41.228 42.059 -0.101 0.000 0.894 264 L HN 0.362 nan 8.230 nan 0.000 0.432 265 T N -1.777 112.790 114.554 0.022 0.000 2.788 265 T HA -0.175 4.173 4.350 -0.004 0.000 0.268 265 T C 2.098 176.982 174.700 0.308 0.000 1.044 265 T CA 1.498 63.680 62.100 0.136 0.000 1.139 265 T CB -0.334 68.606 68.868 0.119 0.000 0.867 265 T HN 0.378 nan 8.240 nan 0.000 0.454 266 S N 0.705 116.526 115.700 0.201 0.000 2.368 266 S HA -0.011 4.457 4.470 -0.004 0.000 0.224 266 S C 2.433 177.179 174.600 0.243 0.000 1.029 266 S CA 1.095 59.435 58.200 0.233 0.000 0.988 266 S CB -0.517 62.771 63.200 0.147 0.000 0.838 266 S HN 0.533 nan 8.310 nan 0.000 0.462 267 A N 0.743 123.629 122.820 0.109 0.000 1.908 267 A HA -0.074 4.243 4.320 -0.004 0.000 0.218 267 A C 1.941 179.589 177.584 0.106 0.000 1.181 267 A CA 1.771 53.809 52.037 0.001 0.000 0.627 267 A CB -1.103 17.619 19.000 -0.464 0.000 0.818 267 A HN 0.654 nan 8.150 nan 0.000 0.445 268 F N -0.342 119.556 119.950 -0.087 0.000 2.069 268 F HA -0.175 4.349 4.527 -0.004 0.000 0.298 268 F C 1.851 177.549 175.800 -0.169 0.000 1.113 268 F CA 1.832 59.720 58.000 -0.186 0.000 1.214 268 F CB -0.498 38.316 39.000 -0.311 0.000 0.978 268 F HN 0.201 nan 8.300 nan 0.000 0.474 269 F N 0.220 120.160 119.950 -0.017 0.000 2.365 269 F HA -0.118 4.406 4.527 -0.004 0.000 0.300 269 F C 2.449 178.205 175.800 -0.074 0.000 1.090 269 F CA 1.562 59.496 58.000 -0.109 0.000 1.408 269 F CB -1.178 37.841 39.000 0.032 0.000 1.060 269 F HN -0.079 nan 8.300 nan 0.000 0.534 270 T N -0.526 114.137 114.554 0.182 0.000 2.701 270 T HA -0.120 4.227 4.350 -0.004 0.000 0.263 270 T C 2.293 177.030 174.700 0.062 0.000 1.040 270 T CA 1.466 63.676 62.100 0.184 0.000 1.147 270 T CB -0.552 68.563 68.868 0.412 0.000 0.865 270 T HN -0.004 nan 8.240 nan 0.000 0.426 271 V N 1.981 121.900 119.914 0.009 0.000 2.343 271 V HA -0.211 3.907 4.120 -0.004 0.000 0.247 271 V C 2.352 178.323 176.094 -0.205 0.000 1.051 271 V CA 2.195 64.387 62.300 -0.180 0.000 1.036 271 V CB -0.745 30.879 31.823 -0.332 0.000 0.654 271 V HN 0.558 nan 8.190 nan 0.000 0.451 272 D N 0.129 120.351 120.400 -0.297 0.000 2.104 272 D HA -0.216 4.422 4.640 -0.004 0.000 0.194 272 D C 1.972 178.174 176.300 -0.163 0.000 0.994 272 D CA 1.661 55.503 54.000 -0.264 0.000 0.830 272 D CB -0.185 40.388 40.800 -0.378 0.000 0.959 272 D HN 0.315 nan 8.370 nan 0.000 0.452 273 L N 0.189 121.329 121.223 -0.140 0.000 2.141 273 L HA 0.037 4.375 4.340 -0.004 0.000 0.209 273 L C 1.815 178.581 176.870 -0.174 0.000 1.094 273 L CA 1.464 56.160 54.840 -0.240 0.000 0.763 273 L CB -0.834 41.057 42.059 -0.280 0.000 0.908 273 L HN 0.259 nan 8.230 nan 0.000 0.437 274 L N -0.852 120.334 121.223 -0.062 0.000 2.095 274 L HA -0.030 4.307 4.340 -0.004 0.000 0.204 274 L C 2.641 179.549 176.870 0.064 0.000 1.080 274 L CA 0.689 55.561 54.840 0.054 0.000 0.759 274 L CB -0.628 41.520 42.059 0.148 0.000 0.914 274 L HN 0.202 nan 8.230 nan 0.000 0.439 275 E N 0.390 120.605 120.200 0.024 0.000 2.033 275 E HA -0.084 4.263 4.350 -0.004 0.000 0.189 275 E C 1.798 178.384 176.600 -0.024 0.000 0.979 275 E CA 1.033 57.443 56.400 0.017 0.000 0.802 275 E CB -0.228 29.476 29.700 0.006 0.000 0.763 275 E HN 0.463 nan 8.360 nan 0.000 0.449 276 N N -0.244 118.418 118.700 -0.064 0.000 2.388 276 N HA 0.085 4.823 4.740 -0.004 0.000 0.176 276 N C 1.197 176.658 175.510 -0.083 0.000 1.062 276 N CA 0.922 53.934 53.050 -0.064 0.000 0.895 276 N CB 1.070 39.514 38.487 -0.072 0.000 1.018 276 N HN 0.190 nan 8.380 nan 0.000 0.456 277 G N 0.936 109.633 108.800 -0.171 0.000 2.512 277 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.240 277 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.240 277 G C -0.918 173.737 174.900 -0.407 0.000 1.246 277 G CA -0.457 44.476 45.100 -0.278 0.000 0.919 277 G HN 0.133 nan 8.290 nan 0.000 0.577 278 F N 1.582 121.566 119.950 0.056 0.000 2.450 278 F HA 0.565 5.090 4.527 -0.004 0.000 0.332 278 F C -0.786 175.054 175.800 0.067 0.000 1.093 278 F CA -1.468 56.565 58.000 0.055 0.000 1.003 278 F CB 1.820 40.855 39.000 0.059 0.000 1.151 278 F HN 0.185 nan 8.300 nan 0.000 0.474 279 P HA -0.175 nan 4.420 nan 0.000 0.216 279 P C 0.605 178.087 177.300 0.303 0.000 1.150 279 P CA 1.456 64.692 63.100 0.227 0.000 0.843 279 P CB 0.222 31.993 31.700 0.117 0.000 0.787 280 N N -1.037 117.824 118.700 0.268 0.000 2.270 280 N HA 0.172 4.910 4.740 -0.004 0.000 0.198 280 N C 0.703 176.314 175.510 0.168 0.000 1.117 280 N CA 0.801 53.987 53.050 0.226 0.000 0.845 280 N CB 0.337 38.936 38.487 0.187 0.000 0.980 280 N HN 0.110 nan 8.380 nan 0.000 0.486 281 G N -0.367 108.553 108.800 0.199 0.000 2.728 281 G HA2 0.190 4.148 3.960 -0.004 0.000 0.686 281 G HA3 0.190 4.148 3.960 -0.004 0.000 0.686 281 G C -0.031 174.973 174.900 0.173 0.000 1.337 281 G CA -0.478 44.723 45.100 0.169 0.000 0.861 281 G HN 0.611 nan 8.290 nan 0.000 0.597 282 G N 1.657 110.571 108.800 0.190 0.000 2.368 282 G HA2 0.792 4.750 3.960 -0.004 0.000 0.269 282 G HA3 0.792 4.750 3.960 -0.004 0.000 0.269 282 G C -2.746 172.291 174.900 0.229 0.000 1.291 282 G CA 0.412 45.607 45.100 0.158 0.000 0.903 282 G HN 1.305 nan 8.290 nan 0.000 0.483 283 P HA 0.425 nan 4.420 nan 0.000 0.271 283 P C -0.941 176.546 177.300 0.311 0.000 1.233 283 P CA 0.100 63.348 63.100 0.247 0.000 0.789 283 P CB 0.677 32.500 31.700 0.204 0.000 0.951 284 K N 0.162 120.682 120.400 0.199 0.000 2.502 284 K HA 0.262 4.580 4.320 -0.004 0.000 0.257 284 K C -1.291 175.404 176.600 0.158 0.000 0.938 284 K CA -0.706 55.670 56.287 0.149 0.000 0.819 284 K CB 2.163 34.709 32.500 0.077 0.000 1.333 284 K HN 0.444 nan 8.250 nan 0.000 0.434 285 Y N 1.563 121.885 120.300 0.036 0.000 2.367 285 Y HA 0.124 4.671 4.550 -0.004 0.000 0.342 285 Y C 0.613 176.514 175.900 0.001 0.000 0.979 285 Y CA -0.004 58.114 58.100 0.030 0.000 1.161 285 Y CB 0.844 39.317 38.460 0.022 0.000 1.155 285 Y HN 0.628 nan 8.280 nan 0.000 0.503 286 T N 2.026 116.224 114.554 -0.593 0.000 3.266 286 T HA 0.449 4.796 4.350 -0.004 0.000 0.278 286 T C 0.666 174.960 174.700 -0.676 0.000 1.010 286 T CA -0.033 61.764 62.100 -0.505 0.000 0.909 286 T CB -0.499 68.230 68.868 -0.232 0.000 1.122 286 T HN 0.746 nan 8.240 nan 0.000 0.536 287 G N 2.368 110.368 108.800 -1.333 0.000 2.535 287 G HA2 0.616 4.573 3.960 -0.004 0.000 0.282 287 G HA3 0.616 4.573 3.960 -0.004 0.000 0.282 287 G C -2.617 172.062 174.900 -0.369 0.000 1.350 287 G CA -1.599 43.065 45.100 -0.727 0.000 1.039 287 G HN 0.283 nan 8.290 nan 0.000 0.509 288 P HA 0.347 nan 4.420 nan 0.000 0.274 288 P C -0.888 176.347 177.300 -0.108 0.000 1.237 288 P CA -0.499 62.526 63.100 -0.125 0.000 0.793 288 P CB 0.874 32.526 31.700 -0.080 0.000 0.977 289 R N 0.832 121.207 120.500 -0.208 0.000 2.346 289 R HA 0.270 4.608 4.340 -0.004 0.000 0.309 289 R C 0.211 176.155 176.300 -0.593 0.000 1.119 289 R CA -0.223 55.636 56.100 -0.402 0.000 1.112 289 R CB -0.512 29.497 30.300 -0.486 0.000 1.132 289 R HN 0.536 nan 8.270 nan 0.000 0.538 290 H N 3.258 121.927 119.070 -0.668 0.000 2.527 290 H HA 0.248 4.802 4.556 -0.004 0.000 0.321 290 H C -0.901 173.983 175.328 -0.741 0.000 1.087 290 H CA -0.537 55.185 56.048 -0.543 0.000 1.337 290 H CB 0.680 30.323 29.762 -0.197 0.000 1.440 290 H HN 0.274 nan 8.280 nan 0.000 0.490 291 F N 3.456 122.898 119.950 -0.845 0.000 2.361 291 F HA 0.110 4.635 4.527 -0.004 0.000 0.364 291 F C 0.317 175.724 175.800 -0.655 0.000 1.117 291 F CA -0.847 56.722 58.000 -0.718 0.000 1.071 291 F CB 1.135 39.613 39.000 -0.870 0.000 1.188 291 F HN 0.514 nan 8.300 nan 0.000 0.464 292 D N 4.437 124.711 120.400 -0.210 0.000 2.479 292 D HA 0.192 4.830 4.640 -0.004 0.000 0.247 292 D C -1.107 175.234 176.300 0.069 0.000 1.119 292 D CA -0.124 53.840 54.000 -0.060 0.000 0.922 292 D CB 0.014 40.867 40.800 0.088 0.000 1.014 292 D HN 0.359 nan 8.370 nan 0.000 0.510 293 Y N -0.265 119.960 120.300 -0.125 0.000 2.669 293 Y HA 0.696 5.243 4.550 -0.004 0.000 0.335 293 Y C -1.486 174.340 175.900 -0.123 0.000 1.116 293 Y CA -1.340 56.691 58.100 -0.114 0.000 1.081 293 Y CB 1.187 39.590 38.460 -0.095 0.000 1.297 293 Y HN -0.131 nan 8.280 nan 0.000 0.484 294 K N 2.210 122.248 120.400 -0.604 0.000 2.471 294 K HA 0.438 4.755 4.320 -0.004 0.000 0.252 294 K C -3.071 173.335 176.600 -0.323 0.000 0.938 294 K CA -2.029 53.875 56.287 -0.638 0.000 0.796 294 K CB 2.204 34.222 32.500 -0.803 0.000 1.161 294 K HN 0.382 nan 8.250 nan 0.000 0.425 295 P HA 0.067 nan 4.420 nan 0.000 0.276 295 P C -0.749 176.676 177.300 0.209 0.000 1.264 295 P CA -0.262 62.859 63.100 0.034 0.000 0.769 295 P CB 0.785 32.442 31.700 -0.072 0.000 0.840 296 S N 3.187 118.998 115.700 0.185 0.000 2.642 296 S HA -0.112 4.356 4.470 -0.004 0.000 0.308 296 S C 1.681 176.369 174.600 0.145 0.000 1.255 296 S CA -0.089 58.237 58.200 0.211 0.000 1.057 296 S CB 0.126 63.408 63.200 0.136 0.000 0.785 296 S HN 0.529 nan 8.310 nan 0.000 0.500 297 R N 2.019 122.626 120.500 0.178 0.000 2.285 297 R HA -0.096 4.242 4.340 -0.004 0.000 0.213 297 R C 1.625 177.899 176.300 -0.044 0.000 1.068 297 R CA 1.671 57.750 56.100 -0.035 0.000 1.004 297 R CB -0.985 29.268 30.300 -0.078 0.000 0.873 297 R HN 0.725 nan 8.270 nan 0.000 0.467 298 T N -2.455 112.104 114.554 0.008 0.000 3.035 298 T HA -0.011 4.337 4.350 -0.004 0.000 0.268 298 T C -0.029 174.658 174.700 -0.022 0.000 1.109 298 T CA 0.403 62.501 62.100 -0.003 0.000 1.119 298 T CB -0.080 68.801 68.868 0.022 0.000 0.900 298 T HN 0.145 nan 8.240 nan 0.000 0.503 299 D N 0.865 121.243 120.400 -0.036 0.000 2.181 299 D HA 0.625 5.262 4.640 -0.004 0.000 0.248 299 D C 0.631 176.860 176.300 -0.118 0.000 1.020 299 D CA -0.267 53.702 54.000 -0.053 0.000 0.891 299 D CB 1.387 42.167 40.800 -0.034 0.000 1.187 299 D HN 0.315 nan 8.370 nan 0.000 0.443 300 G N -0.189 108.557 108.800 -0.091 0.000 2.525 300 G HA2 0.056 4.014 3.960 -0.004 0.000 0.287 300 G HA3 0.056 4.014 3.960 -0.004 0.000 0.287 300 G C 0.243 175.041 174.900 -0.169 0.000 1.350 300 G CA -0.169 44.865 45.100 -0.109 0.000 1.039 300 G HN 0.477 nan 8.290 nan 0.000 0.513 301 Y N -0.355 119.922 120.300 -0.039 0.000 2.315 301 Y HA -0.102 4.445 4.550 -0.004 0.000 0.288 301 Y C 2.673 178.562 175.900 -0.020 0.000 1.154 301 Y CA 1.702 59.761 58.100 -0.069 0.000 1.229 301 Y CB 0.179 38.669 38.460 0.051 0.000 0.980 301 Y HN 0.339 nan 8.280 nan 0.000 0.540 302 D N -1.179 119.331 120.400 0.184 0.000 2.144 302 D HA -0.117 4.521 4.640 -0.004 0.000 0.200 302 D C 2.364 178.726 176.300 0.103 0.000 0.978 302 D CA 1.406 55.517 54.000 0.185 0.000 0.833 302 D CB -0.577 40.306 40.800 0.137 0.000 0.961 302 D HN 0.426 nan 8.370 nan 0.000 0.470 303 G N 0.461 109.273 108.800 0.019 0.000 2.464 303 G HA2 -0.100 3.858 3.960 -0.004 0.000 0.217 303 G HA3 -0.100 3.858 3.960 -0.004 0.000 0.217 303 G C 1.838 176.696 174.900 -0.069 0.000 1.138 303 G CA 0.299 45.394 45.100 -0.007 0.000 0.793 303 G HN 0.191 nan 8.290 nan 0.000 0.539 304 V N -0.030 119.752 119.914 -0.219 0.000 2.270 304 V HA -0.162 3.955 4.120 -0.004 0.000 0.245 304 V C 2.434 178.326 176.094 -0.335 0.000 1.043 304 V CA 1.830 63.877 62.300 -0.421 0.000 1.014 304 V CB -0.777 30.585 31.823 -0.769 0.000 0.645 304 V HN 0.633 nan 8.190 nan 0.000 0.447 305 W N 0.027 121.381 121.300 0.090 0.000 2.402 305 W HA -0.064 4.593 4.660 -0.004 0.000 0.286 305 W C 2.238 178.764 176.519 0.013 0.000 1.221 305 W CA 0.590 57.957 57.345 0.037 0.000 1.257 305 W CB -0.573 28.912 29.460 0.042 0.000 1.120 305 W HN 0.221 nan 8.180 nan 0.000 0.551 306 D N 0.360 120.861 120.400 0.169 0.000 2.104 306 D HA -0.216 4.422 4.640 -0.004 0.000 0.194 306 D C 2.357 178.684 176.300 0.046 0.000 0.994 306 D CA 2.303 56.361 54.000 0.098 0.000 0.830 306 D CB -0.845 40.002 40.800 0.078 0.000 0.959 306 D HN 0.139 nan 8.370 nan 0.000 0.452 307 S N 0.388 116.110 115.700 0.038 0.000 2.368 307 S HA -0.116 4.352 4.470 -0.004 0.000 0.225 307 S C 2.160 176.701 174.600 -0.100 0.000 1.030 307 S CA 1.468 59.669 58.200 0.002 0.000 0.999 307 S CB -0.364 62.923 63.200 0.146 0.000 0.844 307 S HN 0.229 nan 8.310 nan 0.000 0.459 308 A N 1.921 124.746 122.820 0.008 0.000 1.898 308 A HA 0.016 4.334 4.320 -0.004 0.000 0.216 308 A C 2.264 179.798 177.584 -0.084 0.000 1.181 308 A CA 1.626 53.632 52.037 -0.052 0.000 0.620 308 A CB -0.686 18.235 19.000 -0.131 0.000 0.819 308 A HN 0.569 nan 8.150 nan 0.000 0.442 309 K N -0.214 120.164 120.400 -0.036 0.000 2.009 309 K HA -0.089 4.228 4.320 -0.004 0.000 0.210 309 K C 2.294 178.839 176.600 -0.092 0.000 1.049 309 K CA 1.388 57.659 56.287 -0.026 0.000 0.929 309 K CB -0.411 32.103 32.500 0.023 0.000 0.714 309 K HN 0.423 nan 8.250 nan 0.000 0.440 310 A N 1.775 124.531 122.820 -0.108 0.000 1.917 310 A HA -0.269 4.049 4.320 -0.004 0.000 0.219 310 A C 1.860 179.278 177.584 -0.275 0.000 1.182 310 A CA 1.991 53.948 52.037 -0.135 0.000 0.633 310 A CB -0.722 18.213 19.000 -0.107 0.000 0.819 310 A HN 0.319 nan 8.150 nan 0.000 0.448 311 N N -0.639 117.760 118.700 -0.502 0.000 2.104 311 N HA -0.147 4.591 4.740 -0.004 0.000 0.190 311 N C 1.854 176.863 175.510 -0.836 0.000 1.024 311 N CA 1.831 54.358 53.050 -0.871 0.000 0.853 311 N CB -0.321 37.200 38.487 -1.610 0.000 1.008 311 N HN 0.563 nan 8.380 nan 0.000 0.424 312 M N 0.449 119.638 119.600 -0.684 0.000 2.132 312 M HA -0.073 4.405 4.480 -0.004 0.000 0.263 312 M C 2.230 178.402 176.300 -0.213 0.000 1.065 312 M CA 1.004 55.920 55.300 -0.639 0.000 1.122 312 M CB -0.076 32.312 32.600 -0.355 0.000 1.365 312 M HN 0.026 nan 8.290 nan 0.000 0.411 313 S N 0.369 116.013 115.700 -0.093 0.000 2.353 313 S HA -0.144 4.323 4.470 -0.004 0.000 0.222 313 S C 1.871 176.509 174.600 0.064 0.000 1.035 313 S CA 1.239 59.450 58.200 0.017 0.000 1.025 313 S CB -0.223 62.982 63.200 0.008 0.000 0.902 313 S HN 0.365 nan 8.310 nan 0.000 0.440 314 M N 0.211 119.835 119.600 0.040 0.000 2.082 314 M HA -0.147 4.331 4.480 -0.004 0.000 0.258 314 M C 2.030 178.446 176.300 0.194 0.000 1.069 314 M CA 1.653 56.997 55.300 0.075 0.000 1.102 314 M CB -1.375 31.239 32.600 0.024 0.000 1.336 314 M HN 0.402 nan 8.290 nan 0.000 0.404 315 Y N 0.802 121.224 120.300 0.204 0.000 2.181 315 Y HA -0.190 4.357 4.550 -0.004 0.000 0.288 315 Y C 2.212 178.279 175.900 0.280 0.000 1.146 315 Y CA 1.672 59.992 58.100 0.366 0.000 1.164 315 Y CB -0.369 38.304 38.460 0.356 0.000 0.982 315 Y HN 0.124 nan 8.280 nan 0.000 0.515 316 L N -0.924 120.560 121.223 0.436 0.000 2.093 316 L HA -0.220 4.118 4.340 -0.004 0.000 0.208 316 L C 2.370 179.355 176.870 0.192 0.000 1.085 316 L CA 0.962 56.007 54.840 0.342 0.000 0.755 316 L CB -0.598 41.655 42.059 0.323 0.000 0.904 316 L HN 0.265 nan 8.230 nan 0.000 0.435 317 L N -0.482 120.826 121.223 0.142 0.000 1.994 317 L HA -0.235 4.102 4.340 -0.004 0.000 0.208 317 L C 2.514 179.440 176.870 0.094 0.000 1.071 317 L CA 1.308 56.205 54.840 0.096 0.000 0.745 317 L CB -0.519 41.577 42.059 0.062 0.000 0.892 317 L HN 0.240 nan 8.230 nan 0.000 0.431 318 L N -0.226 121.051 121.223 0.089 0.000 2.131 318 L HA -0.232 4.105 4.340 -0.004 0.000 0.210 318 L C 2.728 179.641 176.870 0.072 0.000 1.092 318 L CA 1.188 56.101 54.840 0.122 0.000 0.759 318 L CB -0.534 41.574 42.059 0.081 0.000 0.903 318 L HN 0.281 nan 8.230 nan 0.000 0.435 319 K N 0.762 121.175 120.400 0.022 0.000 2.026 319 K HA -0.224 4.094 4.320 -0.004 0.000 0.208 319 K C 1.966 178.601 176.600 0.058 0.000 1.048 319 K CA 1.987 58.280 56.287 0.010 0.000 0.929 319 K CB 0.019 32.575 32.500 0.094 0.000 0.713 319 K HN 0.516 nan 8.250 nan 0.000 0.439 320 E N 0.167 120.422 120.200 0.092 0.000 2.072 320 E HA -0.194 4.154 4.350 -0.004 0.000 0.191 320 E C 2.116 178.788 176.600 0.119 0.000 0.985 320 E CA 0.883 57.339 56.400 0.094 0.000 0.801 320 E CB -0.254 29.500 29.700 0.091 0.000 0.750 320 E HN 0.251 nan 8.360 nan 0.000 0.452 321 R N 0.867 121.461 120.500 0.155 0.000 2.096 321 R HA -0.033 4.304 4.340 -0.004 0.000 0.235 321 R C 2.433 178.928 176.300 0.324 0.000 1.127 321 R CA 1.249 57.493 56.100 0.240 0.000 0.968 321 R CB -0.361 30.073 30.300 0.222 0.000 0.861 321 R HN 0.244 nan 8.270 nan 0.000 0.440 322 A N 0.842 123.785 122.820 0.204 0.000 1.968 322 A HA -0.044 4.273 4.320 -0.004 0.000 0.217 322 A C 2.064 179.684 177.584 0.060 0.000 1.169 322 A CA 0.913 52.951 52.037 0.001 0.000 0.638 322 A CB -0.260 18.524 19.000 -0.360 0.000 0.812 322 A HN 0.142 nan 8.150 nan 0.000 0.446 323 L N -0.960 120.291 121.223 0.048 0.000 2.049 323 L HA -0.064 4.273 4.340 -0.004 0.000 0.203 323 L C 3.089 179.974 176.870 0.024 0.000 1.074 323 L CA 0.915 55.767 54.840 0.020 0.000 0.749 323 L CB -0.701 41.372 42.059 0.023 0.000 0.907 323 L HN 0.363 nan 8.230 nan 0.000 0.439 324 A N 0.363 123.223 122.820 0.067 0.000 1.892 324 A HA -0.309 4.009 4.320 -0.004 0.000 0.218 324 A C 2.221 179.743 177.584 -0.104 0.000 1.188 324 A CA 2.042 54.118 52.037 0.065 0.000 0.631 324 A CB -0.992 18.114 19.000 0.176 0.000 0.822 324 A HN 0.432 nan 8.150 nan 0.000 0.447 325 F N 0.655 120.360 119.950 -0.407 0.000 2.095 325 F HA -0.180 4.345 4.527 -0.004 0.000 0.298 325 F C 2.257 177.870 175.800 -0.311 0.000 1.104 325 F CA 2.007 59.583 58.000 -0.707 0.000 1.232 325 F CB -0.239 38.617 39.000 -0.239 0.000 0.987 325 F HN 0.073 nan 8.300 nan 0.000 0.475 326 R N 0.577 120.844 120.500 -0.389 0.000 2.153 326 R HA 0.123 4.461 4.340 -0.004 0.000 0.218 326 R C 2.343 178.510 176.300 -0.221 0.000 1.072 326 R CA 0.999 56.836 56.100 -0.440 0.000 0.990 326 R CB -1.569 28.568 30.300 -0.272 0.000 0.889 326 R HN 0.423 nan 8.270 nan 0.000 0.452 327 A N 1.242 123.982 122.820 -0.134 0.000 1.969 327 A HA -0.113 4.205 4.320 -0.004 0.000 0.218 327 A C 0.717 178.278 177.584 -0.037 0.000 1.169 327 A CA 0.497 52.500 52.037 -0.057 0.000 0.635 327 A CB -0.387 18.602 19.000 -0.018 0.000 0.810 327 A HN 0.186 nan 8.150 nan 0.000 0.445 328 D N 0.306 120.675 120.400 -0.051 0.000 2.412 328 D HA 0.068 4.705 4.640 -0.004 0.000 0.257 328 D C -1.226 175.096 176.300 0.037 0.000 1.217 328 D CA -1.789 52.234 54.000 0.040 0.000 0.897 328 D CB 0.935 41.825 40.800 0.150 0.000 1.132 328 D HN 0.136 nan 8.370 nan 0.000 0.493 329 P HA -0.153 nan 4.420 nan 0.000 0.220 329 P C 0.882 178.223 177.300 0.069 0.000 1.148 329 P CA 1.016 64.145 63.100 0.049 0.000 0.803 329 P CB 0.394 32.119 31.700 0.041 0.000 0.782 330 E N -0.283 119.972 120.200 0.092 0.000 2.072 330 E HA -0.078 4.270 4.350 -0.004 0.000 0.191 330 E C 2.118 178.790 176.600 0.120 0.000 0.985 330 E CA 0.864 57.327 56.400 0.106 0.000 0.801 330 E CB -0.331 29.442 29.700 0.122 0.000 0.750 330 E HN 0.067 nan 8.360 nan 0.000 0.452 331 V N 1.548 121.536 119.914 0.124 0.000 2.307 331 V HA -0.274 3.844 4.120 -0.004 0.000 0.245 331 V C 2.240 178.372 176.094 0.062 0.000 1.045 331 V CA 1.757 64.114 62.300 0.094 0.000 1.024 331 V CB -0.476 31.348 31.823 0.002 0.000 0.651 331 V HN 0.264 nan 8.190 nan 0.000 0.449 332 Q N -0.234 119.602 119.800 0.061 0.000 2.124 332 Q HA -0.281 4.056 4.340 -0.004 0.000 0.202 332 Q C 2.283 178.396 176.000 0.188 0.000 0.977 332 Q CA 1.989 57.879 55.803 0.145 0.000 0.850 332 Q CB -0.193 28.610 28.738 0.109 0.000 0.901 332 Q HN 0.756 nan 8.270 nan 0.000 0.429 333 E N 0.694 120.972 120.200 0.129 0.000 2.047 333 E HA -0.177 4.171 4.350 -0.004 0.000 0.191 333 E C 2.028 178.699 176.600 0.118 0.000 0.987 333 E CA 0.865 57.337 56.400 0.120 0.000 0.799 333 E CB -0.103 29.645 29.700 0.081 0.000 0.752 333 E HN 0.318 nan 8.360 nan 0.000 0.449 334 A N 1.213 124.098 122.820 0.109 0.000 1.903 334 A HA -0.270 4.048 4.320 -0.004 0.000 0.219 334 A C 2.246 179.886 177.584 0.093 0.000 1.191 334 A CA 2.326 54.425 52.037 0.103 0.000 0.638 334 A CB -0.731 18.348 19.000 0.133 0.000 0.823 334 A HN 0.369 nan 8.150 nan 0.000 0.451 335 M N -1.080 118.567 119.600 0.077 0.000 2.159 335 M HA -0.161 4.316 4.480 -0.004 0.000 0.263 335 M C 2.261 178.525 176.300 -0.060 0.000 1.063 335 M CA 1.868 57.140 55.300 -0.046 0.000 1.110 335 M CB -0.333 32.114 32.600 -0.253 0.000 1.374 335 M HN 0.386 nan 8.290 nan 0.000 0.411 336 K N 0.063 120.564 120.400 0.168 0.000 2.026 336 K HA -0.122 4.195 4.320 -0.004 0.000 0.208 336 K C 1.882 178.560 176.600 0.131 0.000 1.048 336 K CA 1.819 58.279 56.287 0.289 0.000 0.929 336 K CB -0.111 32.565 32.500 0.292 0.000 0.713 336 K HN 0.283 nan 8.250 nan 0.000 0.439 337 T N 0.540 115.140 114.554 0.076 0.000 2.746 337 T HA -0.090 4.258 4.350 -0.004 0.000 0.267 337 T C 1.899 176.583 174.700 -0.027 0.000 1.039 337 T CA 1.625 63.733 62.100 0.014 0.000 1.142 337 T CB -0.170 68.698 68.868 -0.001 0.000 0.866 337 T HN 0.167 nan 8.240 nan 0.000 0.444 338 S N -0.075 115.616 115.700 -0.015 0.000 2.515 338 S HA 0.237 4.704 4.470 -0.004 0.000 0.231 338 S C 1.801 176.458 174.600 0.094 0.000 0.987 338 S CA 0.724 58.890 58.200 -0.057 0.000 0.936 338 S CB -0.318 62.903 63.200 0.035 0.000 0.766 338 S HN 0.812 nan 8.310 nan 0.000 0.528 339 G N 0.457 109.310 108.800 0.089 0.000 2.141 339 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.242 339 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.242 339 G C 0.780 175.723 174.900 0.071 0.000 0.982 339 G CA 0.273 45.452 45.100 0.131 0.000 0.662 339 G HN 0.375 nan 8.290 nan 0.000 0.527 340 V N -0.221 119.652 119.914 -0.068 0.000 2.324 340 V HA -0.203 3.915 4.120 -0.004 0.000 0.250 340 V C 2.477 178.431 176.094 -0.234 0.000 1.060 340 V CA 2.760 64.928 62.300 -0.221 0.000 1.042 340 V CB -0.702 30.881 31.823 -0.399 0.000 0.650 340 V HN 0.417 nan 8.190 nan 0.000 0.450 341 F N 0.208 120.207 119.950 0.082 0.000 2.149 341 F HA -0.016 4.509 4.527 -0.004 0.000 0.294 341 F C 2.463 178.298 175.800 0.057 0.000 1.095 341 F CA 1.259 59.295 58.000 0.059 0.000 1.276 341 F CB -0.921 38.106 39.000 0.046 0.000 1.023 341 F HN 0.113 nan 8.300 nan 0.000 0.480 342 E N 0.550 120.879 120.200 0.215 0.000 2.147 342 E HA -0.279 4.069 4.350 -0.004 0.000 0.199 342 E C 2.151 178.816 176.600 0.109 0.000 1.005 342 E CA 1.165 57.653 56.400 0.147 0.000 0.810 342 E CB -0.326 29.457 29.700 0.137 0.000 0.736 342 E HN 0.301 nan 8.360 nan 0.000 0.460 343 L N -0.032 121.246 121.223 0.090 0.000 2.265 343 L HA -0.042 4.295 4.340 -0.004 0.000 0.215 343 L C 1.993 178.888 176.870 0.042 0.000 1.117 343 L CA 1.915 56.786 54.840 0.052 0.000 0.782 343 L CB -0.454 41.617 42.059 0.021 0.000 0.914 343 L HN 0.164 nan 8.230 nan 0.000 0.441 344 G N -1.272 107.571 108.800 0.072 0.000 2.650 344 G HA2 -0.087 3.870 3.960 -0.004 0.000 0.214 344 G HA3 -0.087 3.870 3.960 -0.004 0.000 0.214 344 G C 0.448 175.384 174.900 0.060 0.000 1.136 344 G CA -0.167 44.975 45.100 0.070 0.000 0.789 344 G HN 0.462 nan 8.290 nan 0.000 0.536 345 E N 1.379 121.615 120.200 0.061 0.000 2.259 345 E HA 0.315 4.663 4.350 -0.004 0.000 0.281 345 E C 0.432 177.052 176.600 0.034 0.000 1.027 345 E CA -0.349 56.080 56.400 0.050 0.000 0.838 345 E CB 0.949 30.683 29.700 0.056 0.000 1.066 345 E HN 0.208 nan 8.360 nan 0.000 0.401 346 T N 0.279 114.850 114.554 0.027 0.000 2.903 346 T HA 0.006 4.353 4.350 -0.004 0.000 0.314 346 T C 1.074 175.783 174.700 0.014 0.000 1.078 346 T CA -0.366 61.745 62.100 0.018 0.000 1.114 346 T CB 1.151 70.028 68.868 0.016 0.000 0.987 346 T HN 0.309 nan 8.240 nan 0.000 0.548 347 T N 1.667 116.224 114.554 0.005 0.000 2.896 347 T HA 0.160 4.507 4.350 -0.004 0.000 0.263 347 T C 0.796 175.493 174.700 -0.005 0.000 1.050 347 T CA 0.625 62.724 62.100 -0.002 0.000 1.140 347 T CB -0.289 68.571 68.868 -0.014 0.000 0.877 347 T HN 0.435 nan 8.240 nan 0.000 0.457 348 L N 2.113 123.333 121.223 -0.004 0.000 2.379 348 L HA 0.363 4.700 4.340 -0.004 0.000 0.269 348 L C 0.337 177.209 176.870 0.003 0.000 1.084 348 L CA -0.957 53.880 54.840 -0.005 0.000 0.802 348 L CB 0.663 42.717 42.059 -0.007 0.000 1.175 348 L HN 0.143 nan 8.230 nan 0.000 0.448 349 N N 0.993 119.695 118.700 0.003 0.000 2.483 349 N HA 0.298 5.036 4.740 -0.004 0.000 0.269 349 N C -0.205 175.308 175.510 0.005 0.000 1.209 349 N CA -0.506 52.548 53.050 0.007 0.000 0.969 349 N CB 1.071 39.563 38.487 0.009 0.000 1.173 349 N HN 0.671 nan 8.380 nan 0.000 0.475 350 A N 0.174 122.998 122.820 0.007 0.000 2.584 350 A HA 0.335 4.652 4.320 -0.004 0.000 0.239 350 A C 1.380 178.966 177.584 0.004 0.000 1.043 350 A CA 0.695 52.735 52.037 0.005 0.000 0.756 350 A CB -0.978 18.026 19.000 0.006 0.000 0.963 350 A HN 0.968 nan 8.150 nan 0.000 0.511 351 G N 1.423 110.224 108.800 0.002 0.000 2.203 351 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.263 351 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.263 351 G C 0.113 175.013 174.900 0.000 0.000 1.012 351 G CA 0.767 45.867 45.100 0.001 0.000 0.749 351 G HN 1.166 nan 8.290 nan 0.000 0.512 352 E N 0.393 120.593 120.200 -0.000 0.000 2.266 352 E HA 0.603 4.950 4.350 -0.004 0.000 0.277 352 E C 0.728 177.324 176.600 -0.005 0.000 1.018 352 E CA -0.028 56.371 56.400 -0.002 0.000 0.840 352 E CB 0.759 30.458 29.700 -0.002 0.000 1.082 352 E HN 0.466 nan 8.360 nan 0.000 0.395 353 S N 2.478 118.174 115.700 -0.007 0.000 2.681 353 S HA 0.541 5.009 4.470 -0.004 0.000 0.299 353 S C 0.988 175.578 174.600 -0.017 0.000 1.113 353 S CA -0.183 58.010 58.200 -0.011 0.000 1.013 353 S CB 1.668 64.862 63.200 -0.009 0.000 1.076 353 S HN 0.648 nan 8.310 nan 0.000 0.534 354 A N 1.967 124.774 122.820 -0.022 0.000 1.903 354 A HA 0.004 4.321 4.320 -0.004 0.000 0.219 354 A C 2.388 179.952 177.584 -0.033 0.000 1.191 354 A CA 2.385 54.402 52.037 -0.033 0.000 0.638 354 A CB -1.784 17.195 19.000 -0.034 0.000 0.823 354 A HN 1.491 nan 8.150 nan 0.000 0.451 355 A N -0.191 122.614 122.820 -0.024 0.000 1.902 355 A HA -0.184 4.133 4.320 -0.004 0.000 0.217 355 A C 1.756 179.333 177.584 -0.012 0.000 1.181 355 A CA 1.913 53.939 52.037 -0.019 0.000 0.623 355 A CB -0.673 18.320 19.000 -0.013 0.000 0.818 355 A HN 0.506 nan 8.150 nan 0.000 0.443 356 D N -0.199 120.196 120.400 -0.009 0.000 2.106 356 D HA -0.194 4.444 4.640 -0.004 0.000 0.191 356 D C 1.864 178.163 176.300 -0.001 0.000 0.997 356 D CA 1.645 55.644 54.000 -0.002 0.000 0.834 356 D CB -0.666 40.133 40.800 -0.001 0.000 0.956 356 D HN 0.392 nan 8.370 nan 0.000 0.448 357 L N 0.411 121.627 121.223 -0.012 0.000 2.042 357 L HA -0.171 4.167 4.340 -0.004 0.000 0.210 357 L C 2.325 179.185 176.870 -0.018 0.000 1.076 357 L CA 1.591 56.420 54.840 -0.017 0.000 0.749 357 L CB -0.399 41.638 42.059 -0.037 0.000 0.893 357 L HN 0.002 nan 8.230 nan 0.000 0.432 358 M N -0.791 118.786 119.600 -0.037 0.000 2.108 358 M HA -0.236 4.241 4.480 -0.004 0.000 0.261 358 M C 1.940 178.255 176.300 0.025 0.000 1.066 358 M CA 2.205 57.473 55.300 -0.054 0.000 1.107 358 M CB -0.991 31.566 32.600 -0.072 0.000 1.356 358 M HN 0.472 nan 8.290 nan 0.000 0.406 359 N N 0.826 119.541 118.700 0.025 0.000 2.521 359 N HA -0.091 4.646 4.740 -0.004 0.000 0.188 359 N C -0.484 175.056 175.510 0.050 0.000 1.146 359 N CA 0.145 53.219 53.050 0.041 0.000 0.893 359 N CB 0.141 38.641 38.487 0.021 0.000 0.975 359 N HN 0.188 nan 8.380 nan 0.000 0.451 360 D N -0.091 120.343 120.400 0.056 0.000 2.428 360 D HA 0.150 4.788 4.640 -0.004 0.000 0.221 360 D C 0.626 176.980 176.300 0.090 0.000 1.123 360 D CA -0.291 53.745 54.000 0.059 0.000 0.869 360 D CB 1.275 42.100 40.800 0.042 0.000 1.032 360 D HN -0.195 nan 8.370 nan 0.000 0.506 361 S N 2.570 118.321 115.700 0.084 0.000 2.420 361 S HA -0.185 4.283 4.470 -0.004 0.000 0.237 361 S C 1.798 176.461 174.600 0.105 0.000 1.023 361 S CA 1.336 59.590 58.200 0.090 0.000 0.991 361 S CB -0.093 63.143 63.200 0.060 0.000 0.792 361 S HN 0.675 nan 8.310 nan 0.000 0.488 362 A N -0.364 122.520 122.820 0.107 0.000 2.119 362 A HA 0.149 4.466 4.320 -0.004 0.000 0.216 362 A C 2.144 179.844 177.584 0.194 0.000 1.152 362 A CA 1.119 53.243 52.037 0.145 0.000 0.708 362 A CB -0.225 18.841 19.000 0.111 0.000 0.805 362 A HN 0.437 nan 8.150 nan 0.000 0.460 363 S N -2.414 113.356 115.700 0.116 0.000 2.503 363 S HA 0.295 4.763 4.470 -0.004 0.000 0.215 363 S C 0.851 175.476 174.600 0.042 0.000 1.003 363 S CA 0.553 58.751 58.200 -0.003 0.000 0.910 363 S CB -0.047 63.140 63.200 -0.021 0.000 0.790 363 S HN 0.647 nan 8.310 nan 0.000 0.514 364 F N 0.701 120.650 119.950 -0.003 0.000 1.855 364 F HA 0.486 5.010 4.527 -0.004 0.000 0.228 364 F C 1.926 177.791 175.800 0.107 0.000 1.236 364 F CA 0.463 58.479 58.000 0.026 0.000 1.308 364 F CB -0.714 38.278 39.000 -0.014 0.000 1.877 364 F HN -0.022 nan 8.300 nan 0.000 0.272 365 A N 0.546 123.322 122.820 -0.073 0.000 1.869 365 A HA -0.076 4.242 4.320 -0.004 0.000 0.218 365 A C 1.948 179.477 177.584 -0.093 0.000 1.203 365 A CA 2.097 54.041 52.037 -0.153 0.000 0.638 365 A CB -1.771 17.230 19.000 0.002 0.000 0.831 365 A HN 0.691 nan 8.150 nan 0.000 0.450 366 G N -2.117 106.690 108.800 0.012 0.000 3.814 366 G HA2 0.413 4.370 3.960 -0.004 0.000 0.293 366 G HA3 0.413 4.370 3.960 -0.004 0.000 0.293 366 G C -0.208 174.736 174.900 0.074 0.000 1.243 366 G CA -0.393 44.719 45.100 0.020 0.000 1.053 366 G HN 0.262 nan 8.290 nan 0.000 0.562 367 F N 1.416 121.322 119.950 -0.072 0.000 2.410 367 F HA 0.385 4.909 4.527 -0.004 0.000 0.348 367 F C -0.139 175.636 175.800 -0.042 0.000 1.106 367 F CA -1.843 56.135 58.000 -0.035 0.000 1.163 367 F CB 1.515 40.510 39.000 -0.007 0.000 1.129 367 F HN 0.011 nan 8.300 nan 0.000 0.516 368 D N 5.281 125.253 120.400 -0.713 0.000 2.453 368 D HA 0.248 4.886 4.640 -0.004 0.000 0.223 368 D C 0.810 176.690 176.300 -0.700 0.000 1.183 368 D CA 0.248 53.938 54.000 -0.518 0.000 0.933 368 D CB 1.023 41.619 40.800 -0.340 0.000 1.038 368 D HN 0.695 nan 8.370 nan 0.000 0.513 369 A N 4.400 126.986 122.820 -0.390 0.000 1.969 369 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 369 A C 1.869 179.397 177.584 -0.093 0.000 1.169 369 A CA 0.923 52.882 52.037 -0.132 0.000 0.635 369 A CB -0.111 18.966 19.000 0.128 0.000 0.810 369 A HN 0.531 nan 8.150 nan 0.000 0.445 370 E N 0.372 120.511 120.200 -0.103 0.000 2.106 370 E HA -0.102 4.245 4.350 -0.004 0.000 0.192 370 E C 2.284 178.832 176.600 -0.086 0.000 0.984 370 E CA 1.144 57.505 56.400 -0.065 0.000 0.806 370 E CB -0.707 28.960 29.700 -0.056 0.000 0.750 370 E HN 0.574 nan 8.360 nan 0.000 0.458 371 A N 2.150 124.883 122.820 -0.145 0.000 1.858 371 A HA -0.066 4.252 4.320 -0.004 0.000 0.216 371 A C 2.536 180.047 177.584 -0.121 0.000 1.190 371 A CA 2.211 54.165 52.037 -0.138 0.000 0.617 371 A CB -0.821 18.074 19.000 -0.174 0.000 0.827 371 A HN 0.279 nan 8.150 nan 0.000 0.443 372 A N -0.064 122.661 122.820 -0.159 0.000 1.917 372 A HA 0.063 4.381 4.320 -0.004 0.000 0.219 372 A C 2.429 180.013 177.584 -0.001 0.000 1.182 372 A CA 2.288 54.291 52.037 -0.057 0.000 0.633 372 A CB -1.081 17.934 19.000 0.024 0.000 0.819 372 A HN 1.251 nan 8.150 nan 0.000 0.448 373 A N -0.518 122.310 122.820 0.013 0.000 2.186 373 A HA -0.124 4.193 4.320 -0.004 0.000 0.219 373 A C 1.715 179.307 177.584 0.014 0.000 1.159 373 A CA 1.585 53.650 52.037 0.047 0.000 0.680 373 A CB -0.469 18.558 19.000 0.045 0.000 0.787 373 A HN 0.683 nan 8.150 nan 0.000 0.467 374 E N -0.633 119.546 120.200 -0.035 0.000 2.371 374 E HA -0.011 4.337 4.350 -0.004 0.000 0.194 374 E C 1.020 177.562 176.600 -0.097 0.000 1.012 374 E CA -0.311 56.058 56.400 -0.051 0.000 0.860 374 E CB -0.024 29.642 29.700 -0.057 0.000 0.811 374 E HN 0.549 nan 8.360 nan 0.000 0.502 375 R N 2.289 122.688 120.500 -0.168 0.000 2.494 375 R HA -0.074 4.264 4.340 -0.004 0.000 0.291 375 R C -0.294 175.802 176.300 -0.340 0.000 0.953 375 R CA 0.095 55.993 56.100 -0.336 0.000 1.098 375 R CB 0.126 30.060 30.300 -0.610 0.000 0.911 375 R HN -0.085 nan 8.270 nan 0.000 0.407 376 N N 4.846 123.381 118.700 -0.275 0.000 2.439 376 N HA 0.007 4.745 4.740 -0.004 0.000 0.243 376 N C -0.178 175.161 175.510 -0.284 0.000 1.088 376 N CA -0.078 52.864 53.050 -0.181 0.000 0.940 376 N CB 0.179 38.605 38.487 -0.103 0.000 1.180 376 N HN 0.533 nan 8.380 nan 0.000 0.505 377 F N 3.097 122.882 119.950 -0.275 0.000 2.502 377 F HA 0.121 4.646 4.527 -0.004 0.000 0.298 377 F C 1.808 177.223 175.800 -0.641 0.000 1.111 377 F CA 0.761 58.389 58.000 -0.619 0.000 1.445 377 F CB -0.354 38.016 39.000 -1.051 0.000 1.081 377 F HN 0.650 nan 8.300 nan 0.000 0.558 378 A N -0.458 122.265 122.820 -0.162 0.000 2.640 378 A HA -0.275 4.043 4.320 -0.004 0.000 0.300 378 A C 1.044 178.649 177.584 0.034 0.000 1.499 378 A CA 0.692 52.701 52.037 -0.046 0.000 0.759 378 A CB -2.475 16.500 19.000 -0.043 0.000 1.048 378 A HN 0.349 nan 8.150 nan 0.000 0.450 379 F N -0.868 119.154 119.950 0.120 0.000 2.293 379 F HA 0.052 4.576 4.527 -0.004 0.000 0.297 379 F C 2.161 178.007 175.800 0.075 0.000 1.089 379 F CA 1.107 59.160 58.000 0.087 0.000 1.377 379 F CB -0.427 38.608 39.000 0.057 0.000 1.051 379 F HN 0.495 nan 8.300 nan 0.000 0.511 380 I N -0.266 120.450 120.570 0.244 0.000 2.133 380 I HA -0.286 3.881 4.170 -0.004 0.000 0.238 380 I C 2.656 178.857 176.117 0.141 0.000 1.074 380 I CA 1.414 62.808 61.300 0.156 0.000 1.342 380 I CB -0.580 37.485 38.000 0.109 0.000 1.053 380 I HN -0.040 nan 8.210 nan 0.000 0.404 381 R N 1.053 121.628 120.500 0.124 0.000 2.096 381 R HA -0.244 4.094 4.340 -0.004 0.000 0.240 381 R C 2.387 178.781 176.300 0.156 0.000 1.139 381 R CA 1.804 57.972 56.100 0.114 0.000 0.952 381 R CB -0.438 29.915 30.300 0.089 0.000 0.854 381 R HN 0.236 nan 8.270 nan 0.000 0.436 382 L N 1.395 122.735 121.223 0.194 0.000 2.079 382 L HA -0.190 4.147 4.340 -0.004 0.000 0.210 382 L C 1.749 178.783 176.870 0.274 0.000 1.081 382 L CA 2.107 57.098 54.840 0.251 0.000 0.752 382 L CB -0.790 41.439 42.059 0.283 0.000 0.896 382 L HN 0.268 nan 8.230 nan 0.000 0.433 383 N N -1.247 117.585 118.700 0.220 0.000 2.106 383 N HA -0.232 4.505 4.740 -0.004 0.000 0.188 383 N C 1.910 177.508 175.510 0.146 0.000 1.029 383 N CA 1.132 54.296 53.050 0.190 0.000 0.848 383 N CB -0.182 38.384 38.487 0.132 0.000 1.007 383 N HN 0.356 nan 8.380 nan 0.000 0.423 384 Q N 0.422 120.290 119.800 0.114 0.000 2.152 384 Q HA -0.052 4.286 4.340 -0.004 0.000 0.206 384 Q C 1.841 177.886 176.000 0.076 0.000 0.985 384 Q CA 1.440 57.286 55.803 0.071 0.000 0.863 384 Q CB -0.400 28.374 28.738 0.061 0.000 0.904 384 Q HN 0.509 nan 8.270 nan 0.000 0.422 385 L N -0.782 120.531 121.223 0.149 0.000 2.072 385 L HA -0.083 4.255 4.340 -0.004 0.000 0.205 385 L C 2.338 179.335 176.870 0.212 0.000 1.079 385 L CA 0.981 55.952 54.840 0.218 0.000 0.752 385 L CB -0.688 41.565 42.059 0.324 0.000 0.906 385 L HN 0.251 nan 8.230 nan 0.000 0.436 386 A N 0.430 123.326 122.820 0.127 0.000 1.902 386 A HA -0.164 4.153 4.320 -0.004 0.000 0.217 386 A C 2.212 179.573 177.584 -0.372 0.000 1.181 386 A CA 1.503 53.325 52.037 -0.358 0.000 0.623 386 A CB -0.644 18.188 19.000 -0.281 0.000 0.818 386 A HN 0.353 nan 8.150 nan 0.000 0.443 387 I N -0.468 119.994 120.570 -0.180 0.000 2.142 387 I HA -0.263 3.905 4.170 -0.004 0.000 0.240 387 I C 2.448 178.429 176.117 -0.227 0.000 1.078 387 I CA 1.648 62.808 61.300 -0.233 0.000 1.343 387 I CB -0.684 37.241 38.000 -0.125 0.000 1.046 387 I HN 0.394 nan 8.210 nan 0.000 0.405 388 E N 0.119 120.232 120.200 -0.144 0.000 2.130 388 E HA -0.267 4.080 4.350 -0.004 0.000 0.196 388 E C 2.188 178.656 176.600 -0.220 0.000 0.998 388 E CA 1.285 57.589 56.400 -0.161 0.000 0.806 388 E CB -0.228 29.397 29.700 -0.126 0.000 0.738 388 E HN 0.564 nan 8.360 nan 0.000 0.459 389 H N -0.005 118.969 119.070 -0.160 0.000 2.357 389 H HA -0.100 4.453 4.556 -0.004 0.000 0.301 389 H C 2.284 177.448 175.328 -0.274 0.000 1.082 389 H CA 1.098 57.067 56.048 -0.132 0.000 1.342 389 H CB -0.085 29.665 29.762 -0.019 0.000 1.389 389 H HN 0.127 nan 8.280 nan 0.000 0.511 390 L N 1.092 122.041 121.223 -0.457 0.000 2.046 390 L HA -0.114 4.224 4.340 -0.004 0.000 0.208 390 L C 1.992 178.666 176.870 -0.327 0.000 1.077 390 L CA 1.340 55.786 54.840 -0.657 0.000 0.747 390 L CB -0.737 40.668 42.059 -1.090 0.000 0.896 390 L HN 0.156 nan 8.230 nan 0.000 0.432 391 L N 0.040 121.113 121.223 -0.249 0.000 2.622 391 L HA 0.117 4.455 4.340 -0.004 0.000 0.233 391 L C 1.333 178.133 176.870 -0.117 0.000 1.156 391 L CA 0.601 55.343 54.840 -0.164 0.000 0.866 391 L CB -1.369 40.603 42.059 -0.145 0.000 0.980 391 L HN 0.614 nan 8.230 nan 0.000 0.448 392 G N 0.095 108.831 108.800 -0.108 0.000 2.273 392 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.280 392 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.280 392 G C 0.936 175.793 174.900 -0.071 0.000 1.047 392 G CA 0.692 45.757 45.100 -0.059 0.000 0.869 392 G HN 0.395 nan 8.290 nan 0.000 0.502 393 S N -1.264 114.371 115.700 -0.109 0.000 2.456 393 S HA 0.241 4.709 4.470 -0.004 0.000 0.224 393 S C 1.714 176.231 174.600 -0.139 0.000 1.035 393 S CA 0.652 58.785 58.200 -0.112 0.000 0.940 393 S CB 0.090 63.215 63.200 -0.124 0.000 0.799 393 S HN 0.598 nan 8.310 nan 0.000 0.508 394 R N 0.000 120.358 120.500 -0.236 0.000 2.786 394 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.934 56.100 -0.277 0.000 0.921 394 R CB 0.000 29.867 30.300 -0.722 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535