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 2j0s_1_A DATA FIRST_RESID 21 DATA SEQUENCE EDMTKVEFET SEEVDVTPTF DTMGLREDLL RGIYAYGFEK PSAIQQRAIK DATA SEQUENCE QIIKGRDVIA QSQSGTGKTA TFSISVLQCL DIQVRETQAL ILAPTRELAV DATA SEQUENCE QIQKGLLALG DYMNVQCHAC IGGTNVGEDI RKLDYGQHVV AGTPGRVFDM DATA SEQUENCE IRRRSLRTRA IKMLVLDEAD EMLNKGFKEQ IYDVYRYLPP ATQVVLISAT DATA SEQUENCE LPHEILEMTN KFMTDPIRIL VKRDELTLEG IKQFFVAVER EEWKFDTLCD DATA SEQUENCE LYDTLTITQA VIFCNTKRKV DWLTEKMREA NFTVSSMHGD MPQKERESIM DATA SEQUENCE KEFRSGASRV LISTDVWARG LDVPQVSLII NYDLPNNREL YIHRIGRSGR DATA SEQUENCE YGRKGVAINF VKNDDIRILR DIEQYYSTQI DEMPMNVADL I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.610 176.600 0.017 0.000 1.382 21 E CA 0.000 56.415 56.400 0.025 0.000 0.976 21 E CB 0.000 29.717 29.700 0.029 0.000 0.812 22 D N 1.185 121.589 120.400 0.008 0.000 3.003 22 D HA 0.026 4.666 4.640 -0.000 0.000 0.223 22 D C 1.165 177.472 176.300 0.012 0.000 1.204 22 D CA 1.587 55.587 54.000 0.001 0.000 0.828 22 D CB -1.378 39.417 40.800 -0.008 0.000 0.918 22 D HN 1.374 nan 8.370 nan 0.000 0.401 23 M N -1.921 117.697 119.600 0.030 0.000 3.144 23 M HA -0.163 4.317 4.480 -0.000 0.000 0.248 23 M C 2.101 178.535 176.300 0.223 0.000 0.481 23 M CA 1.938 57.284 55.300 0.077 0.000 0.949 23 M CB -1.810 30.834 32.600 0.075 0.000 3.354 23 M HN 1.270 nan 8.290 nan 0.000 0.324 24 T N -1.356 113.304 114.554 0.177 0.000 3.072 24 T HA 0.066 4.416 4.350 -0.000 0.000 0.266 24 T C 1.300 176.030 174.700 0.051 0.000 1.127 24 T CA 1.309 63.522 62.100 0.189 0.000 1.107 24 T CB -0.001 68.911 68.868 0.073 0.000 0.910 24 T HN 0.489 nan 8.240 nan 0.000 0.513 25 K N 0.499 120.928 120.400 0.049 0.000 2.402 25 K HA 0.316 4.636 4.320 -0.000 0.000 0.204 25 K C -0.151 176.447 176.600 -0.002 0.000 1.056 25 K CA -0.195 56.073 56.287 -0.031 0.000 1.069 25 K CB 1.076 33.556 32.500 -0.035 0.000 0.888 25 K HN 0.203 nan 8.250 nan 0.000 0.546 26 V N 3.045 122.973 119.914 0.024 0.000 2.599 26 V HA -0.067 4.052 4.120 -0.000 0.000 0.300 26 V C 0.609 176.605 176.094 -0.163 0.000 1.034 26 V CA 0.549 62.731 62.300 -0.197 0.000 1.115 26 V CB 0.535 32.026 31.823 -0.553 0.000 0.934 26 V HN 0.182 nan 8.190 nan 0.000 0.485 27 E N 4.612 124.697 120.200 -0.192 0.000 1.941 27 E HA 0.203 4.552 4.350 -0.000 0.000 0.275 27 E C -0.803 175.694 176.600 -0.172 0.000 1.113 27 E CA -0.170 56.174 56.400 -0.093 0.000 0.878 27 E CB 0.345 30.018 29.700 -0.046 0.000 1.070 27 E HN 0.467 nan 8.360 nan 0.000 0.399 28 F N 2.449 122.426 119.950 0.044 0.000 2.484 28 F HA 0.088 4.615 4.527 -0.000 0.000 0.360 28 F C 1.247 177.053 175.800 0.010 0.000 1.101 28 F CA 0.334 58.333 58.000 -0.003 0.000 1.251 28 F CB 0.596 39.565 39.000 -0.051 0.000 1.132 28 F HN 0.220 nan 8.300 nan 0.000 0.570 29 E N 0.472 120.781 120.200 0.181 0.000 2.433 29 E HA 0.282 4.632 4.350 -0.000 0.000 0.273 29 E C -0.748 175.906 176.600 0.089 0.000 0.950 29 E CA -0.904 55.559 56.400 0.105 0.000 0.796 29 E CB 1.648 31.382 29.700 0.057 0.000 1.330 29 E HN 0.339 nan 8.360 nan 0.000 0.455 30 T N 1.329 115.918 114.554 0.059 0.000 2.940 30 T HA 0.122 4.472 4.350 -0.000 0.000 0.309 30 T C 0.317 175.040 174.700 0.038 0.000 1.056 30 T CA 0.201 62.328 62.100 0.044 0.000 1.137 30 T CB 0.300 69.187 68.868 0.031 0.000 0.976 30 T HN 0.233 nan 8.240 nan 0.000 0.547 31 S N 2.811 118.532 115.700 0.035 0.000 2.572 31 S HA 0.026 4.496 4.470 -0.000 0.000 0.279 31 S C 1.553 176.166 174.600 0.022 0.000 1.341 31 S CA -0.729 57.489 58.200 0.030 0.000 1.043 31 S CB 0.635 63.851 63.200 0.027 0.000 0.887 31 S HN 0.655 nan 8.310 nan 0.000 0.516 32 E N 1.834 122.045 120.200 0.018 0.000 2.150 32 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 32 E C 1.637 178.245 176.600 0.013 0.000 0.985 32 E CA 0.781 57.190 56.400 0.014 0.000 0.814 32 E CB -0.026 29.681 29.700 0.011 0.000 0.752 32 E HN 0.789 nan 8.360 nan 0.000 0.466 33 E N 1.090 121.298 120.200 0.014 0.000 2.489 33 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 33 E C 0.483 177.092 176.600 0.014 0.000 1.057 33 E CA 0.016 56.423 56.400 0.013 0.000 0.866 33 E CB 0.045 29.753 29.700 0.014 0.000 0.916 33 E HN -0.102 nan 8.360 nan 0.000 0.500 34 V N 3.683 123.606 119.914 0.015 0.000 2.637 34 V HA 0.065 4.185 4.120 -0.000 0.000 0.296 34 V C 0.181 176.282 176.094 0.012 0.000 1.046 34 V CA 0.226 62.535 62.300 0.016 0.000 1.066 34 V CB 0.906 32.739 31.823 0.018 0.000 0.968 34 V HN 0.373 nan 8.190 nan 0.000 0.483 35 D N 3.522 123.928 120.400 0.011 0.000 2.592 35 D HA 0.447 5.087 4.640 -0.000 0.000 0.263 35 D C -0.987 175.315 176.300 0.002 0.000 1.132 35 D CA -0.707 53.297 54.000 0.006 0.000 0.996 35 D CB 1.988 42.791 40.800 0.006 0.000 1.442 35 D HN 0.189 nan 8.370 nan 0.000 0.486 36 V N 0.382 120.295 119.914 -0.003 0.000 2.350 36 V HA 0.409 4.529 4.120 -0.000 0.000 0.276 36 V C -0.011 176.074 176.094 -0.014 0.000 1.028 36 V CA -0.348 61.945 62.300 -0.012 0.000 0.860 36 V CB 1.101 32.914 31.823 -0.016 0.000 0.990 36 V HN 0.616 nan 8.190 nan 0.000 0.453 37 T N 8.741 123.283 114.554 -0.020 0.000 2.801 37 T HA 0.285 4.635 4.350 -0.000 0.000 0.306 37 T C -1.504 173.162 174.700 -0.057 0.000 1.020 37 T CA -1.052 61.034 62.100 -0.024 0.000 0.948 37 T CB 1.698 70.561 68.868 -0.008 0.000 0.962 37 T HN 0.539 nan 8.240 nan 0.000 0.465 38 P HA -0.002 nan 4.420 nan 0.000 0.225 38 P C 0.541 177.774 177.300 -0.111 0.000 1.156 38 P CA 0.673 63.731 63.100 -0.070 0.000 0.787 38 P CB 0.113 31.791 31.700 -0.036 0.000 0.802 39 T N -5.060 109.437 114.554 -0.095 0.000 2.906 39 T HA 0.416 4.766 4.350 -0.000 0.000 0.295 39 T C 0.541 175.190 174.700 -0.084 0.000 1.061 39 T CA -0.649 61.393 62.100 -0.096 0.000 1.000 39 T CB 0.731 69.624 68.868 0.040 0.000 1.103 39 T HN -0.302 nan 8.240 nan 0.000 0.486 40 F N 1.126 121.113 119.950 0.061 0.000 2.161 40 F HA 0.012 4.539 4.527 -0.000 0.000 0.300 40 F C 1.870 177.684 175.800 0.022 0.000 1.089 40 F CA 1.344 59.344 58.000 0.001 0.000 1.282 40 F CB -0.837 38.084 39.000 -0.132 0.000 1.010 40 F HN 0.617 nan 8.300 nan 0.000 0.485 41 D N -1.123 119.425 120.400 0.248 0.000 2.219 41 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 41 D C 2.036 178.402 176.300 0.111 0.000 0.970 41 D CA 1.675 55.784 54.000 0.181 0.000 0.851 41 D CB -0.488 40.426 40.800 0.191 0.000 0.943 41 D HN 0.286 nan 8.370 nan 0.000 0.488 42 T N -2.247 112.360 114.554 0.088 0.000 3.188 42 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 42 T C 1.309 176.041 174.700 0.052 0.000 1.077 42 T CA -0.093 62.041 62.100 0.057 0.000 0.967 42 T CB -0.154 68.737 68.868 0.038 0.000 1.006 42 T HN 0.044 nan 8.240 nan 0.000 0.552 43 M N 1.105 120.748 119.600 0.071 0.000 2.495 43 M HA 0.307 4.786 4.480 -0.000 0.000 0.237 43 M C 1.516 177.850 176.300 0.057 0.000 1.131 43 M CA 0.230 55.570 55.300 0.067 0.000 1.032 43 M CB 0.118 32.778 32.600 0.100 0.000 1.513 43 M HN 0.507 nan 8.290 nan 0.000 0.488 44 G N 1.956 110.787 108.800 0.052 0.000 2.295 44 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.287 44 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.287 44 G C -0.500 174.421 174.900 0.036 0.000 1.055 44 G CA -0.331 44.793 45.100 0.040 0.000 0.922 44 G HN 0.260 nan 8.290 nan 0.000 0.503 45 L N 0.224 121.472 121.223 0.041 0.000 2.350 45 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 45 L C 1.466 178.341 176.870 0.009 0.000 1.099 45 L CA -0.897 53.956 54.840 0.022 0.000 0.808 45 L CB 1.044 43.114 42.059 0.017 0.000 1.149 45 L HN 0.563 nan 8.230 nan 0.000 0.442 46 R N 1.714 122.212 120.500 -0.004 0.000 2.623 46 R HA 0.054 4.394 4.340 -0.000 0.000 0.271 46 R C 0.792 177.082 176.300 -0.017 0.000 1.043 46 R CA 0.180 56.275 56.100 -0.009 0.000 1.083 46 R CB 0.145 30.436 30.300 -0.014 0.000 0.974 46 R HN 0.783 nan 8.270 nan 0.000 0.436 47 E N 1.722 121.914 120.200 -0.014 0.000 2.153 47 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 47 E C 0.393 176.965 176.600 -0.047 0.000 0.988 47 E CA 1.499 57.887 56.400 -0.021 0.000 0.811 47 E CB -0.187 29.503 29.700 -0.017 0.000 0.746 47 E HN 0.821 nan 8.360 nan 0.000 0.466 48 D N 1.336 121.713 120.400 -0.038 0.000 2.149 48 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 48 D C 2.025 178.310 176.300 -0.025 0.000 0.972 48 D CA 0.511 54.495 54.000 -0.028 0.000 0.835 48 D CB -0.387 40.425 40.800 0.020 0.000 0.966 48 D HN 0.223 nan 8.370 nan 0.000 0.476 49 L N 0.203 121.398 121.223 -0.047 0.000 2.044 49 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 49 L C 2.119 178.905 176.870 -0.140 0.000 1.075 49 L CA 1.060 55.850 54.840 -0.082 0.000 0.747 49 L CB -0.900 41.110 42.059 -0.082 0.000 0.903 49 L HN -0.023 nan 8.230 nan 0.000 0.435 50 L N 0.092 121.240 121.223 -0.126 0.000 2.012 50 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 50 L C 2.828 179.614 176.870 -0.141 0.000 1.073 50 L CA 2.150 56.889 54.840 -0.168 0.000 0.748 50 L CB -0.735 41.299 42.059 -0.042 0.000 0.891 50 L HN 0.393 nan 8.230 nan 0.000 0.431 51 R N -1.007 119.432 120.500 -0.102 0.000 2.120 51 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 51 R C 2.146 178.380 176.300 -0.110 0.000 1.123 51 R CA 1.409 57.417 56.100 -0.152 0.000 0.975 51 R CB -0.696 29.354 30.300 -0.417 0.000 0.866 51 R HN 0.469 nan 8.270 nan 0.000 0.446 52 G N 0.736 109.520 108.800 -0.027 0.000 2.402 52 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 52 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 52 G C 1.442 176.267 174.900 -0.125 0.000 1.162 52 G CA 0.841 45.989 45.100 0.080 0.000 0.777 52 G HN 0.277 nan 8.290 nan 0.000 0.539 53 I N -0.470 119.917 120.570 -0.305 0.000 2.127 53 I HA -0.226 3.944 4.170 -0.000 0.000 0.241 53 I C 2.484 178.384 176.117 -0.361 0.000 1.075 53 I CA 1.176 62.152 61.300 -0.540 0.000 1.334 53 I CB -0.264 37.223 38.000 -0.854 0.000 1.040 53 I HN 0.102 nan 8.210 nan 0.000 0.405 54 Y N 0.561 120.780 120.300 -0.136 0.000 2.242 54 Y HA -0.112 4.437 4.550 -0.000 0.000 0.291 54 Y C 2.587 178.477 175.900 -0.017 0.000 1.137 54 Y CA 0.865 58.942 58.100 -0.037 0.000 1.181 54 Y CB -0.977 37.475 38.460 -0.014 0.000 0.989 54 Y HN 0.111 nan 8.280 nan 0.000 0.527 55 A N -1.182 121.724 122.820 0.143 0.000 1.969 55 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 55 A C 1.989 179.630 177.584 0.095 0.000 1.169 55 A CA 1.253 53.370 52.037 0.134 0.000 0.635 55 A CB -1.203 17.938 19.000 0.235 0.000 0.810 55 A HN 0.530 nan 8.150 nan 0.000 0.445 56 Y N -0.086 120.130 120.300 -0.140 0.000 2.352 56 Y HA 0.144 4.693 4.550 -0.000 0.000 0.292 56 Y C 1.789 177.576 175.900 -0.189 0.000 1.136 56 Y CA 1.280 59.228 58.100 -0.254 0.000 1.227 56 Y CB -0.036 38.091 38.460 -0.554 0.000 0.991 56 Y HN 0.458 nan 8.280 nan 0.000 0.545 57 G N -2.291 106.476 108.800 -0.055 0.000 2.229 57 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.189 57 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.189 57 G C -0.029 175.017 174.900 0.243 0.000 1.000 57 G CA -0.244 44.874 45.100 0.030 0.000 0.663 57 G HN 0.061 nan 8.290 nan 0.000 0.493 58 F N 1.468 121.457 119.950 0.064 0.000 2.563 58 F HA 0.509 5.036 4.527 -0.000 0.000 0.363 58 F C 1.449 177.426 175.800 0.295 0.000 1.123 58 F CA 0.022 58.092 58.000 0.116 0.000 1.307 58 F CB 0.849 39.886 39.000 0.061 0.000 1.115 58 F HN 0.214 nan 8.300 nan 0.000 0.592 59 E N 0.235 120.743 120.200 0.514 0.000 2.367 59 E HA 0.105 4.455 4.350 -0.000 0.000 0.204 59 E C 0.109 177.008 176.600 0.498 0.000 0.840 59 E CA 0.128 56.821 56.400 0.488 0.000 1.051 59 E CB 0.821 30.681 29.700 0.268 0.000 1.051 59 E HN 0.398 nan 8.360 nan 0.000 0.509 60 K N 1.199 121.804 120.400 0.341 0.000 2.523 60 K HA 0.296 4.616 4.320 -0.000 0.000 0.257 60 K C -2.911 173.570 176.600 -0.198 0.000 0.932 60 K CA -2.330 53.979 56.287 0.038 0.000 0.812 60 K CB 1.896 34.426 32.500 0.050 0.000 1.326 60 K HN -0.185 nan 8.250 nan 0.000 0.433 61 P HA 0.012 nan 4.420 nan 0.000 0.276 61 P C -0.262 176.935 177.300 -0.172 0.000 1.230 61 P CA -0.151 62.606 63.100 -0.573 0.000 0.776 61 P CB 1.069 32.325 31.700 -0.741 0.000 0.888 62 S N 1.979 117.663 115.700 -0.027 0.000 2.596 62 S HA 0.243 4.713 4.470 -0.000 0.000 0.260 62 S C 1.620 176.194 174.600 -0.044 0.000 1.336 62 S CA 0.074 58.273 58.200 -0.001 0.000 0.993 62 S CB 0.136 63.378 63.200 0.070 0.000 0.923 62 S HN 0.522 nan 8.310 nan 0.000 0.567 63 A N 0.913 123.702 122.820 -0.052 0.000 1.908 63 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 63 A C 2.077 179.648 177.584 -0.022 0.000 1.181 63 A CA 1.634 53.645 52.037 -0.043 0.000 0.627 63 A CB -1.068 17.905 19.000 -0.044 0.000 0.818 63 A HN 0.904 nan 8.150 nan 0.000 0.445 64 I N 0.010 120.576 120.570 -0.008 0.000 2.286 64 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 64 I C 2.362 178.495 176.117 0.026 0.000 1.115 64 I CA 1.761 63.070 61.300 0.014 0.000 1.392 64 I CB -0.530 37.487 38.000 0.028 0.000 1.065 64 I HN 0.449 nan 8.210 nan 0.000 0.418 65 Q N -0.395 119.420 119.800 0.026 0.000 2.124 65 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 65 Q C 2.181 178.187 176.000 0.010 0.000 0.977 65 Q CA 1.628 57.459 55.803 0.046 0.000 0.850 65 Q CB -0.220 28.563 28.738 0.074 0.000 0.901 65 Q HN 0.621 nan 8.270 nan 0.000 0.429 66 Q N -0.204 119.574 119.800 -0.036 0.000 2.364 66 Q HA -0.116 4.224 4.340 -0.000 0.000 0.209 66 Q C 1.603 177.595 176.000 -0.013 0.000 0.977 66 Q CA 0.960 56.733 55.803 -0.050 0.000 0.885 66 Q CB 0.184 28.884 28.738 -0.064 0.000 0.941 66 Q HN 0.257 nan 8.270 nan 0.000 0.464 67 R N -1.433 119.070 120.500 0.004 0.000 2.225 67 R HA 0.220 4.559 4.340 -0.000 0.000 0.194 67 R C 1.809 178.127 176.300 0.030 0.000 0.949 67 R CA 0.721 56.830 56.100 0.015 0.000 1.088 67 R CB 0.224 30.532 30.300 0.013 0.000 1.106 67 R HN 0.052 nan 8.270 nan 0.000 0.566 68 A N 0.889 123.734 122.820 0.043 0.000 1.997 68 A HA 0.121 4.441 4.320 -0.000 0.000 0.212 68 A C 1.976 179.601 177.584 0.069 0.000 1.178 68 A CA 0.362 52.434 52.037 0.058 0.000 0.698 68 A CB -0.132 18.910 19.000 0.071 0.000 0.842 68 A HN 0.066 nan 8.150 nan 0.000 0.458 69 I N 0.100 120.715 120.570 0.075 0.000 2.142 69 I HA -0.282 3.887 4.170 -0.000 0.000 0.240 69 I C 2.552 178.711 176.117 0.070 0.000 1.078 69 I CA 1.854 63.206 61.300 0.087 0.000 1.343 69 I CB -0.208 37.859 38.000 0.112 0.000 1.046 69 I HN 0.361 nan 8.210 nan 0.000 0.405 70 K N 0.548 120.983 120.400 0.058 0.000 2.103 70 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 70 K C 2.135 178.761 176.600 0.042 0.000 1.048 70 K CA 1.504 57.819 56.287 0.047 0.000 0.930 70 K CB 0.038 32.560 32.500 0.037 0.000 0.716 70 K HN 0.309 nan 8.250 nan 0.000 0.444 71 Q N 0.375 120.201 119.800 0.043 0.000 2.137 71 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 71 Q C 2.258 178.284 176.000 0.045 0.000 0.960 71 Q CA 1.051 56.878 55.803 0.040 0.000 0.847 71 Q CB -0.097 28.664 28.738 0.038 0.000 0.915 71 Q HN 0.437 nan 8.270 nan 0.000 0.448 72 I N 1.281 121.885 120.570 0.056 0.000 2.252 72 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 72 I C 2.329 178.478 176.117 0.053 0.000 1.102 72 I CA 0.967 62.303 61.300 0.061 0.000 1.385 72 I CB -0.421 37.629 38.000 0.084 0.000 1.064 72 I HN 0.165 nan 8.210 nan 0.000 0.414 73 I N -0.152 120.449 120.570 0.052 0.000 2.830 73 I HA -0.163 4.007 4.170 -0.000 0.000 0.263 73 I C 2.154 178.292 176.117 0.036 0.000 1.230 73 I CA 1.128 62.454 61.300 0.044 0.000 1.480 73 I CB -0.533 37.493 38.000 0.042 0.000 1.095 73 I HN 0.243 nan 8.210 nan 0.000 0.455 74 K N 1.881 122.302 120.400 0.035 0.000 2.404 74 K HA 0.267 4.587 4.320 -0.000 0.000 0.194 74 K C 1.289 177.906 176.600 0.028 0.000 1.023 74 K CA 0.722 57.026 56.287 0.029 0.000 1.094 74 K CB 0.165 32.682 32.500 0.027 0.000 0.841 74 K HN 0.428 nan 8.250 nan 0.000 0.523 75 G N 1.658 110.477 108.800 0.032 0.000 2.141 75 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 75 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 75 G C -0.251 174.668 174.900 0.031 0.000 0.982 75 G CA -0.289 44.830 45.100 0.031 0.000 0.662 75 G HN 0.222 nan 8.290 nan 0.000 0.527 76 R N 0.934 121.453 120.500 0.031 0.000 2.590 76 R HA 0.280 4.620 4.340 -0.000 0.000 0.274 76 R C 0.012 176.332 176.300 0.033 0.000 1.061 76 R CA -0.434 55.684 56.100 0.029 0.000 1.081 76 R CB 0.137 30.453 30.300 0.027 0.000 0.984 76 R HN 0.257 nan 8.270 nan 0.000 0.448 77 D N 0.953 121.372 120.400 0.031 0.000 2.455 77 D HA 0.106 4.746 4.640 -0.000 0.000 0.241 77 D C -0.396 175.918 176.300 0.023 0.000 1.138 77 D CA 0.360 54.380 54.000 0.032 0.000 0.877 77 D CB 0.748 41.563 40.800 0.025 0.000 1.187 77 D HN 0.006 nan 8.370 nan 0.000 0.451 78 V N 3.781 123.711 119.914 0.027 0.000 2.623 78 V HA 0.383 4.503 4.120 -0.000 0.000 0.304 78 V C -0.015 176.091 176.094 0.020 0.000 1.054 78 V CA -0.727 61.589 62.300 0.026 0.000 0.882 78 V CB 1.788 33.637 31.823 0.043 0.000 1.002 78 V HN 0.351 nan 8.190 nan 0.000 0.424 79 I N 4.213 124.785 120.570 0.005 0.000 2.382 79 I HA 0.781 4.951 4.170 -0.000 0.000 0.285 79 I C 0.173 176.296 176.117 0.010 0.000 1.007 79 I CA -0.357 60.940 61.300 -0.006 0.000 1.142 79 I CB 1.667 39.635 38.000 -0.054 0.000 1.289 79 I HN 0.698 nan 8.210 nan 0.000 0.453 80 A N 6.277 129.116 122.820 0.032 0.000 2.371 80 A HA 0.749 5.069 4.320 -0.000 0.000 0.311 80 A C -0.956 176.660 177.584 0.053 0.000 1.068 80 A CA -0.516 51.549 52.037 0.046 0.000 0.744 80 A CB 1.880 20.921 19.000 0.069 0.000 1.239 80 A HN 0.686 nan 8.150 nan 0.000 0.435 81 Q N 0.844 120.670 119.800 0.044 0.000 2.394 81 Q HA 0.737 5.077 4.340 -0.000 0.000 0.273 81 Q C -1.067 174.954 176.000 0.036 0.000 1.089 81 Q CA -0.421 55.409 55.803 0.045 0.000 0.812 81 Q CB 2.042 30.802 28.738 0.037 0.000 1.353 81 Q HN 0.880 nan 8.270 nan 0.000 0.438 82 S N 1.357 117.076 115.700 0.032 0.000 2.587 82 S HA 0.319 4.788 4.470 -0.000 0.000 0.269 82 S C -1.696 172.899 174.600 -0.008 0.000 1.154 82 S CA -0.658 57.549 58.200 0.011 0.000 0.824 82 S CB 1.578 64.787 63.200 0.016 0.000 1.118 82 S HN 0.660 nan 8.310 nan 0.000 0.462 83 Q N 1.453 121.234 119.800 -0.033 0.000 2.428 83 Q HA 0.322 4.661 4.340 -0.000 0.000 0.276 83 Q C 0.122 176.091 176.000 -0.051 0.000 1.059 83 Q CA 0.448 56.215 55.803 -0.060 0.000 0.923 83 Q CB 0.248 28.942 28.738 -0.072 0.000 1.283 83 Q HN 0.586 nan 8.270 nan 0.000 0.447 84 S N 1.089 116.744 115.700 -0.076 0.000 2.573 84 S HA 0.244 4.714 4.470 -0.000 0.000 0.297 84 S C 1.072 175.670 174.600 -0.003 0.000 1.280 84 S CA 0.720 58.897 58.200 -0.040 0.000 1.061 84 S CB -0.185 62.978 63.200 -0.062 0.000 0.812 84 S HN 0.942 nan 8.310 nan 0.000 0.500 85 G N 2.239 111.064 108.800 0.042 0.000 2.160 85 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.251 85 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.251 85 G C 0.531 175.498 174.900 0.111 0.000 1.008 85 G CA 0.581 45.729 45.100 0.081 0.000 0.724 85 G HN 0.987 nan 8.290 nan 0.000 0.514 86 T N -3.116 111.481 114.554 0.070 0.000 3.069 86 T HA 0.487 4.837 4.350 -0.000 0.000 0.252 86 T C 1.889 176.675 174.700 0.144 0.000 1.053 86 T CA 1.179 63.307 62.100 0.047 0.000 0.964 86 T CB 0.826 69.668 68.868 -0.043 0.000 1.005 86 T HN 2.088 nan 8.240 nan 0.000 0.532 87 G N 1.736 110.604 108.800 0.113 0.000 2.135 87 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.183 87 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.183 87 G C 0.667 175.576 174.900 0.015 0.000 1.004 87 G CA 0.123 45.250 45.100 0.045 0.000 0.677 87 G HN 0.471 nan 8.290 nan 0.000 0.512 88 K N -0.418 120.001 120.400 0.031 0.000 2.063 88 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 88 K C 2.539 179.099 176.600 -0.066 0.000 1.048 88 K CA 1.910 58.225 56.287 0.048 0.000 0.928 88 K CB -0.210 32.353 32.500 0.106 0.000 0.713 88 K HN 0.336 nan 8.250 nan 0.000 0.442 89 T N 0.828 115.281 114.554 -0.168 0.000 2.857 89 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 89 T C 1.959 176.194 174.700 -0.776 0.000 1.048 89 T CA 1.117 62.850 62.100 -0.611 0.000 1.139 89 T CB -0.161 68.568 68.868 -0.232 0.000 0.874 89 T HN 0.310 nan 8.240 nan 0.000 0.455 90 A N 1.394 124.041 122.820 -0.288 0.000 1.902 90 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 90 A C 2.513 180.021 177.584 -0.127 0.000 1.181 90 A CA 2.109 54.074 52.037 -0.119 0.000 0.623 90 A CB -1.342 17.750 19.000 0.153 0.000 0.818 90 A HN 0.449 nan 8.150 nan 0.000 0.443 91 T N 0.500 114.997 114.554 -0.095 0.000 2.607 91 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 91 T C 1.573 176.292 174.700 0.031 0.000 1.049 91 T CA 2.179 64.287 62.100 0.013 0.000 1.162 91 T CB -0.614 68.292 68.868 0.064 0.000 0.863 91 T HN 0.788 nan 8.240 nan 0.000 0.424 92 F N 1.422 121.403 119.950 0.052 0.000 2.325 92 F HA 0.212 4.739 4.527 -0.000 0.000 0.299 92 F C 2.345 178.157 175.800 0.019 0.000 1.090 92 F CA 0.326 58.347 58.000 0.034 0.000 1.392 92 F CB -1.171 37.846 39.000 0.029 0.000 1.053 92 F HN -0.014 nan 8.300 nan 0.000 0.521 93 S N 1.660 117.232 115.700 -0.212 0.000 2.356 93 S HA -0.100 4.370 4.470 -0.000 0.000 0.223 93 S C 2.131 176.704 174.600 -0.045 0.000 1.032 93 S CA 1.673 59.810 58.200 -0.105 0.000 1.005 93 S CB -0.606 62.425 63.200 -0.281 0.000 0.867 93 S HN 0.444 nan 8.310 nan 0.000 0.449 94 I N 0.911 121.442 120.570 -0.065 0.000 2.163 94 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 94 I C 2.659 178.778 176.117 0.003 0.000 1.085 94 I CA 1.147 62.417 61.300 -0.051 0.000 1.347 94 I CB -0.358 37.626 38.000 -0.027 0.000 1.044 94 I HN 0.275 nan 8.210 nan 0.000 0.408 95 S N 0.070 115.801 115.700 0.053 0.000 2.383 95 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 95 S C 2.062 176.703 174.600 0.068 0.000 1.026 95 S CA 1.041 59.285 58.200 0.072 0.000 0.981 95 S CB -0.142 63.123 63.200 0.107 0.000 0.818 95 S HN 0.220 nan 8.310 nan 0.000 0.472 96 V N 2.008 121.977 119.914 0.091 0.000 2.307 96 V HA -0.131 3.988 4.120 -0.000 0.000 0.245 96 V C 2.321 178.436 176.094 0.034 0.000 1.045 96 V CA 1.767 64.114 62.300 0.078 0.000 1.024 96 V CB -0.609 31.285 31.823 0.119 0.000 0.651 96 V HN 0.475 nan 8.190 nan 0.000 0.449 97 L N -0.347 120.882 121.223 0.009 0.000 2.079 97 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 97 L C 2.630 179.483 176.870 -0.029 0.000 1.081 97 L CA 1.656 56.479 54.840 -0.028 0.000 0.752 97 L CB -0.630 41.395 42.059 -0.058 0.000 0.896 97 L HN 0.365 nan 8.230 nan 0.000 0.433 98 Q N -0.192 119.600 119.800 -0.013 0.000 2.181 98 Q HA -0.195 4.145 4.340 -0.000 0.000 0.205 98 Q C 2.019 178.018 176.000 -0.002 0.000 0.980 98 Q CA 1.890 57.688 55.803 -0.007 0.000 0.862 98 Q CB -0.384 28.360 28.738 0.009 0.000 0.905 98 Q HN 0.537 nan 8.270 nan 0.000 0.429 99 C N -0.129 119.175 119.300 0.007 0.000 2.697 99 C HA 0.324 4.784 4.460 -0.000 0.000 0.267 99 C C 0.535 175.528 174.990 0.005 0.000 1.278 99 C CA -0.699 58.326 59.018 0.012 0.000 1.708 99 C CB -1.008 26.747 27.740 0.025 0.000 1.860 99 C HN 0.351 nan 8.230 nan 0.000 0.589 100 L N 1.958 123.174 121.223 -0.012 0.000 2.367 100 L HA 0.190 4.529 4.340 -0.000 0.000 0.275 100 L C 0.152 177.003 176.870 -0.031 0.000 1.129 100 L CA 0.344 55.168 54.840 -0.025 0.000 0.839 100 L CB 0.297 42.304 42.059 -0.086 0.000 1.133 100 L HN 0.172 nan 8.230 nan 0.000 0.453 101 D N 3.922 124.323 120.400 0.002 0.000 2.411 101 D HA 0.096 4.736 4.640 -0.000 0.000 0.225 101 D C 1.041 177.349 176.300 0.012 0.000 1.156 101 D CA -0.362 53.643 54.000 0.008 0.000 0.874 101 D CB 0.996 41.813 40.800 0.028 0.000 1.034 101 D HN 0.305 nan 8.370 nan 0.000 0.502 102 I N 2.889 123.419 120.570 -0.066 0.000 2.493 102 I HA -0.204 3.965 4.170 -0.000 0.000 0.254 102 I C 1.951 178.134 176.117 0.111 0.000 1.160 102 I CA 0.836 62.053 61.300 -0.140 0.000 1.445 102 I CB -0.536 37.358 38.000 -0.176 0.000 1.086 102 I HN 0.433 nan 8.210 nan 0.000 0.433 103 Q N 0.316 120.155 119.800 0.065 0.000 2.291 103 Q HA -0.080 4.260 4.340 -0.000 0.000 0.206 103 Q C 0.771 176.815 176.000 0.073 0.000 0.976 103 Q CA 0.491 56.332 55.803 0.064 0.000 0.875 103 Q CB -0.061 28.695 28.738 0.030 0.000 0.927 103 Q HN 0.458 nan 8.270 nan 0.000 0.450 104 V N -1.773 118.201 119.914 0.100 0.000 2.328 104 V HA 0.690 4.810 4.120 -0.000 0.000 0.278 104 V C -0.148 175.972 176.094 0.042 0.000 1.021 104 V CA -0.367 61.964 62.300 0.053 0.000 0.838 104 V CB 1.087 32.928 31.823 0.031 0.000 0.999 104 V HN 0.059 nan 8.190 nan 0.000 0.447 105 R N 3.882 124.328 120.500 -0.090 0.000 4.609 105 R HA 0.512 4.852 4.340 -0.000 0.000 0.235 105 R C 0.255 176.394 176.300 -0.267 0.000 1.836 105 R CA 0.450 56.357 56.100 -0.321 0.000 1.564 105 R CB -0.987 29.128 30.300 -0.307 0.000 1.382 105 R HN 0.995 nan 8.270 nan 0.000 0.776 106 E N -1.183 118.922 120.200 -0.159 0.000 2.410 106 E HA 0.443 4.793 4.350 -0.000 0.000 0.269 106 E C -1.027 175.548 176.600 -0.042 0.000 0.937 106 E CA -1.013 55.327 56.400 -0.100 0.000 0.793 106 E CB 1.313 30.976 29.700 -0.062 0.000 1.314 106 E HN -0.003 nan 8.360 nan 0.000 0.447 107 T N 1.796 116.337 114.554 -0.021 0.000 2.779 107 T HA 0.045 4.395 4.350 -0.000 0.000 0.296 107 T C 0.403 175.121 174.700 0.029 0.000 0.938 107 T CA -0.076 62.033 62.100 0.015 0.000 1.119 107 T CB 0.356 69.233 68.868 0.015 0.000 0.891 107 T HN 0.527 nan 8.240 nan 0.000 0.526 108 Q N 1.492 121.324 119.800 0.054 0.000 2.157 108 Q HA 0.519 4.859 4.340 -0.000 0.000 0.235 108 Q C 0.120 176.146 176.000 0.043 0.000 0.803 108 Q CA -0.491 55.340 55.803 0.047 0.000 0.967 108 Q CB 0.924 29.698 28.738 0.059 0.000 1.150 108 Q HN 0.544 nan 8.270 nan 0.000 0.482 109 A N 1.504 124.353 122.820 0.049 0.000 2.398 109 A HA 0.639 4.959 4.320 -0.000 0.000 0.301 109 A C -1.795 175.808 177.584 0.031 0.000 1.041 109 A CA -0.623 51.437 52.037 0.038 0.000 0.711 109 A CB 1.765 20.794 19.000 0.049 0.000 1.240 109 A HN 0.202 nan 8.150 nan 0.000 0.420 110 L N 3.304 124.533 121.223 0.010 0.000 2.325 110 L HA 0.739 5.079 4.340 -0.000 0.000 0.281 110 L C -1.163 175.686 176.870 -0.035 0.000 1.004 110 L CA -0.360 54.479 54.840 -0.000 0.000 0.823 110 L CB 0.915 42.975 42.059 0.003 0.000 1.236 110 L HN 0.573 nan 8.230 nan 0.000 0.415 111 I N 6.294 126.839 120.570 -0.042 0.000 2.389 111 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 111 I C -0.747 175.314 176.117 -0.094 0.000 0.999 111 I CA -0.435 60.803 61.300 -0.103 0.000 1.129 111 I CB 1.392 39.355 38.000 -0.061 0.000 1.288 111 I HN 0.430 nan 8.210 nan 0.000 0.444 112 L N 6.063 127.205 121.223 -0.135 0.000 2.325 112 L HA 0.895 5.235 4.340 -0.000 0.000 0.278 112 L C -0.025 176.740 176.870 -0.176 0.000 1.023 112 L CA -0.538 54.221 54.840 -0.136 0.000 0.811 112 L CB 1.781 43.758 42.059 -0.138 0.000 1.249 112 L HN 0.682 nan 8.230 nan 0.000 0.431 113 A N 3.378 126.094 122.820 -0.174 0.000 2.498 113 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 113 A C -2.324 175.099 177.584 -0.267 0.000 1.075 113 A CA -1.246 50.680 52.037 -0.186 0.000 0.714 113 A CB 1.647 20.591 19.000 -0.093 0.000 1.299 113 A HN 0.514 nan 8.150 nan 0.000 0.407 114 P HA 0.017 nan 4.420 nan 0.000 0.229 114 P C 0.532 177.829 177.300 -0.005 0.000 1.160 114 P CA 1.525 64.424 63.100 -0.335 0.000 0.777 114 P CB 0.012 31.592 31.700 -0.199 0.000 0.814 115 T N -4.668 109.869 114.554 -0.027 0.000 2.896 115 T HA 0.445 4.795 4.350 -0.000 0.000 0.297 115 T C 0.944 175.637 174.700 -0.011 0.000 1.108 115 T CA -0.916 61.194 62.100 0.017 0.000 1.004 115 T CB 2.203 71.071 68.868 -0.000 0.000 1.159 115 T HN -0.221 nan 8.240 nan 0.000 0.499 116 R N 0.339 120.842 120.500 0.006 0.000 2.075 116 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 116 R C 1.896 178.182 176.300 -0.024 0.000 1.126 116 R CA 1.506 57.602 56.100 -0.006 0.000 0.963 116 R CB -0.257 30.048 30.300 0.009 0.000 0.858 116 R HN 0.672 nan 8.270 nan 0.000 0.435 117 E N 0.700 120.880 120.200 -0.034 0.000 2.110 117 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 117 E C 1.677 178.234 176.600 -0.072 0.000 0.988 117 E CA 0.702 57.070 56.400 -0.053 0.000 0.804 117 E CB -0.136 29.509 29.700 -0.092 0.000 0.745 117 E HN 0.085 nan 8.360 nan 0.000 0.458 118 L N 0.339 121.512 121.223 -0.083 0.000 2.027 118 L HA -0.003 4.336 4.340 -0.000 0.000 0.206 118 L C 2.031 178.883 176.870 -0.031 0.000 1.074 118 L CA 2.014 56.812 54.840 -0.070 0.000 0.745 118 L CB -1.009 41.005 42.059 -0.075 0.000 0.898 118 L HN 0.104 nan 8.230 nan 0.000 0.433 119 A N -1.024 121.777 122.820 -0.032 0.000 1.908 119 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 119 A C 2.280 179.851 177.584 -0.023 0.000 1.181 119 A CA 2.187 54.209 52.037 -0.024 0.000 0.627 119 A CB -1.178 17.797 19.000 -0.042 0.000 0.818 119 A HN 0.313 nan 8.150 nan 0.000 0.445 120 V N -0.030 119.866 119.914 -0.030 0.000 2.343 120 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 120 V C 2.718 178.805 176.094 -0.011 0.000 1.051 120 V CA 2.317 64.602 62.300 -0.025 0.000 1.036 120 V CB -0.791 31.020 31.823 -0.020 0.000 0.654 120 V HN 0.784 nan 8.190 nan 0.000 0.451 121 Q N -0.290 119.504 119.800 -0.010 0.000 2.084 121 Q HA -0.195 4.144 4.340 -0.000 0.000 0.202 121 Q C 2.247 178.249 176.000 0.004 0.000 0.978 121 Q CA 1.929 57.731 55.803 -0.001 0.000 0.844 121 Q CB -0.163 28.567 28.738 -0.013 0.000 0.898 121 Q HN 0.646 nan 8.270 nan 0.000 0.426 122 I N 0.676 121.255 120.570 0.015 0.000 2.163 122 I HA -0.342 3.827 4.170 -0.000 0.000 0.243 122 I C 2.782 178.908 176.117 0.014 0.000 1.085 122 I CA 1.536 62.858 61.300 0.036 0.000 1.347 122 I CB -0.497 37.573 38.000 0.117 0.000 1.044 122 I HN 0.413 nan 8.210 nan 0.000 0.408 123 Q N 1.436 121.241 119.800 0.009 0.000 2.061 123 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 123 Q C 2.191 178.182 176.000 -0.016 0.000 0.984 123 Q CA 1.816 57.619 55.803 0.000 0.000 0.846 123 Q CB 0.010 28.743 28.738 -0.009 0.000 0.902 123 Q HN 0.474 nan 8.270 nan 0.000 0.421 124 K N -0.782 119.610 120.400 -0.013 0.000 2.097 124 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 124 K C 2.047 178.618 176.600 -0.048 0.000 1.049 124 K CA 1.069 57.348 56.287 -0.013 0.000 0.933 124 K CB -0.284 32.224 32.500 0.013 0.000 0.717 124 K HN 0.350 nan 8.250 nan 0.000 0.442 125 G N 1.445 110.204 108.800 -0.068 0.000 2.402 125 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 125 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 125 G C 1.512 176.248 174.900 -0.273 0.000 1.162 125 G CA 0.437 45.425 45.100 -0.185 0.000 0.777 125 G HN 0.082 nan 8.290 nan 0.000 0.539 126 L N -0.072 121.057 121.223 -0.156 0.000 2.012 126 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 126 L C 2.908 179.696 176.870 -0.136 0.000 1.073 126 L CA 0.780 55.541 54.840 -0.131 0.000 0.748 126 L CB -0.344 41.689 42.059 -0.043 0.000 0.891 126 L HN 0.186 nan 8.230 nan 0.000 0.431 127 L N -0.919 120.244 121.223 -0.101 0.000 2.141 127 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 127 L C 2.768 179.559 176.870 -0.131 0.000 1.094 127 L CA 1.000 55.788 54.840 -0.087 0.000 0.763 127 L CB -0.678 41.352 42.059 -0.048 0.000 0.908 127 L HN 0.248 nan 8.230 nan 0.000 0.437 128 A N 0.114 122.828 122.820 -0.176 0.000 1.872 128 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 128 A C 2.197 179.591 177.584 -0.316 0.000 1.187 128 A CA 1.080 52.998 52.037 -0.199 0.000 0.614 128 A CB -0.560 18.356 19.000 -0.141 0.000 0.826 128 A HN 0.328 nan 8.150 nan 0.000 0.442 129 L N -0.731 120.198 121.223 -0.489 0.000 2.156 129 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 129 L C 2.191 178.925 176.870 -0.228 0.000 1.095 129 L CA 0.872 55.440 54.840 -0.453 0.000 0.770 129 L CB -0.292 41.452 42.059 -0.526 0.000 0.914 129 L HN 0.474 nan 8.230 nan 0.000 0.439 130 G N -1.636 107.057 108.800 -0.178 0.000 3.518 130 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.273 130 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.273 130 G C 0.783 175.627 174.900 -0.094 0.000 1.199 130 G CA -0.177 44.860 45.100 -0.106 0.000 0.899 130 G HN 0.109 nan 8.290 nan 0.000 0.533 131 D N 0.439 120.757 120.400 -0.136 0.000 2.178 131 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 131 D C 1.028 177.123 176.300 -0.343 0.000 0.980 131 D CA 0.792 54.634 54.000 -0.262 0.000 0.842 131 D CB 0.114 40.679 40.800 -0.391 0.000 0.948 131 D HN 0.457 nan 8.370 nan 0.000 0.472 132 Y N -1.004 119.262 120.300 -0.058 0.000 2.457 132 Y HA 0.296 4.846 4.550 -0.000 0.000 0.263 132 Y C 1.809 177.681 175.900 -0.045 0.000 1.164 132 Y CA 0.042 58.117 58.100 -0.043 0.000 1.274 132 Y CB 0.175 38.611 38.460 -0.040 0.000 1.097 132 Y HN -0.071 nan 8.280 nan 0.000 0.523 133 M N -0.785 118.838 119.600 0.038 0.000 2.337 133 M HA 0.125 4.605 4.480 -0.000 0.000 0.256 133 M C -0.172 176.109 176.300 -0.032 0.000 1.075 133 M CA 0.128 55.424 55.300 -0.007 0.000 1.024 133 M CB 0.390 32.961 32.600 -0.047 0.000 1.429 133 M HN 0.024 nan 8.290 nan 0.000 0.497 134 N N 1.248 119.935 118.700 -0.022 0.000 2.708 134 N HA -0.121 4.619 4.740 -0.000 0.000 0.255 134 N C -0.938 174.585 175.510 0.022 0.000 1.046 134 N CA 0.281 53.334 53.050 0.005 0.000 0.715 134 N CB -1.320 37.182 38.487 0.026 0.000 0.895 134 N HN 0.246 nan 8.380 nan 0.000 0.545 135 V N 0.529 120.447 119.914 0.006 0.000 2.547 135 V HA 0.387 4.507 4.120 -0.000 0.000 0.299 135 V C -0.298 175.911 176.094 0.191 0.000 1.040 135 V CA -0.572 61.749 62.300 0.035 0.000 0.913 135 V CB 1.782 33.564 31.823 -0.069 0.000 0.992 135 V HN 0.176 nan 8.190 nan 0.000 0.449 136 Q N 5.061 125.118 119.800 0.427 0.000 2.368 136 Q HA 0.367 4.706 4.340 -0.000 0.000 0.256 136 Q C -0.718 175.397 176.000 0.192 0.000 0.980 136 Q CA -0.038 55.909 55.803 0.240 0.000 0.887 136 Q CB 1.200 30.039 28.738 0.169 0.000 1.221 136 Q HN 0.771 nan 8.270 nan 0.000 0.458 137 C N 3.789 123.168 119.300 0.133 0.000 2.369 137 C HA 0.574 5.034 4.460 -0.000 0.000 0.322 137 C C -0.751 174.330 174.990 0.151 0.000 1.258 137 C CA -0.368 58.722 59.018 0.121 0.000 1.487 137 C CB 0.344 28.128 27.740 0.072 0.000 2.165 137 C HN 0.880 nan 8.230 nan 0.000 0.483 138 H N 3.275 122.363 119.070 0.029 0.000 2.495 138 H HA 0.674 5.230 4.556 -0.000 0.000 0.348 138 H C -0.260 175.077 175.328 0.015 0.000 1.113 138 H CA 0.139 56.197 56.048 0.016 0.000 1.195 138 H CB 1.830 31.601 29.762 0.014 0.000 1.521 138 H HN 0.884 nan 8.280 nan 0.000 0.509 139 A N 3.836 126.362 122.820 -0.489 0.000 2.279 139 A HA 0.340 4.660 4.320 -0.000 0.000 0.306 139 A C -0.341 176.856 177.584 -0.645 0.000 1.300 139 A CA -0.486 51.300 52.037 -0.417 0.000 0.925 139 A CB -0.471 18.397 19.000 -0.221 0.000 1.152 139 A HN 0.773 nan 8.150 nan 0.000 0.544 140 C N 6.079 125.169 119.300 -0.350 0.000 2.125 140 C HA 0.638 5.098 4.460 -0.000 0.000 0.355 140 C C -0.013 174.922 174.990 -0.091 0.000 1.047 140 C CA -0.540 58.364 59.018 -0.191 0.000 1.501 140 C CB -2.643 25.060 27.740 -0.062 0.000 1.783 140 C HN 0.666 nan 8.230 nan 0.000 0.455 141 I N 2.088 122.610 120.570 -0.080 0.000 2.785 141 I HA 0.852 5.021 4.170 -0.000 0.000 0.302 141 I C 0.580 176.692 176.117 -0.007 0.000 1.069 141 I CA -0.612 60.668 61.300 -0.034 0.000 1.045 141 I CB 1.452 39.428 38.000 -0.039 0.000 1.236 141 I HN 0.472 nan 8.210 nan 0.000 0.429 142 G N 1.510 110.318 108.800 0.014 0.000 2.651 142 G HA2 0.431 4.391 3.960 -0.000 0.000 0.260 142 G HA3 0.431 4.391 3.960 -0.000 0.000 0.260 142 G C 0.871 175.782 174.900 0.018 0.000 1.216 142 G CA -0.175 44.938 45.100 0.022 0.000 0.913 142 G HN 1.826 nan 8.290 nan 0.000 0.535 143 G N -1.593 107.219 108.800 0.020 0.000 2.184 143 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.264 143 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.264 143 G C 0.608 175.516 174.900 0.014 0.000 0.975 143 G CA 1.612 46.722 45.100 0.017 0.000 0.642 143 G HN 1.787 nan 8.290 nan 0.000 0.536 144 T N -2.299 112.263 114.554 0.014 0.000 2.949 144 T HA 0.576 4.926 4.350 -0.000 0.000 0.287 144 T C 0.128 174.839 174.700 0.019 0.000 1.034 144 T CA -0.262 61.848 62.100 0.016 0.000 1.018 144 T CB 1.748 70.626 68.868 0.017 0.000 1.135 144 T HN 0.279 nan 8.240 nan 0.000 0.532 145 N N 0.828 119.541 118.700 0.021 0.000 2.434 145 N HA -0.001 4.739 4.740 -0.000 0.000 0.268 145 N C 1.177 176.701 175.510 0.023 0.000 1.256 145 N CA -0.130 52.931 53.050 0.018 0.000 0.914 145 N CB 0.748 39.244 38.487 0.015 0.000 1.088 145 N HN 0.460 nan 8.380 nan 0.000 0.478 146 V N 4.671 124.595 119.914 0.016 0.000 2.270 146 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 146 V C 2.430 178.531 176.094 0.012 0.000 1.043 146 V CA 2.217 64.526 62.300 0.014 0.000 1.014 146 V CB -1.008 30.817 31.823 0.003 0.000 0.645 146 V HN 0.876 nan 8.190 nan 0.000 0.447 147 G N 0.789 109.591 108.800 0.003 0.000 2.513 147 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 147 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 147 G C 1.393 176.291 174.900 -0.004 0.000 1.160 147 G CA 1.251 46.349 45.100 -0.003 0.000 0.767 147 G HN 0.745 nan 8.290 nan 0.000 0.571 148 E N -0.147 120.054 120.200 0.003 0.000 2.481 148 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 148 E C 1.553 178.154 176.600 0.001 0.000 1.047 148 E CA 0.751 57.148 56.400 -0.006 0.000 0.867 148 E CB -0.027 29.670 29.700 -0.004 0.000 0.858 148 E HN 0.281 nan 8.360 nan 0.000 0.513 149 D N 0.985 121.411 120.400 0.043 0.000 2.097 149 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 149 D C 1.751 178.057 176.300 0.009 0.000 0.984 149 D CA 1.101 55.168 54.000 0.112 0.000 0.826 149 D CB 0.013 40.899 40.800 0.143 0.000 0.973 149 D HN 0.284 nan 8.370 nan 0.000 0.460 150 I N 0.080 120.648 120.570 -0.003 0.000 2.226 150 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 150 I C 2.866 178.957 176.117 -0.044 0.000 1.100 150 I CA 1.352 62.638 61.300 -0.024 0.000 1.374 150 I CB -0.376 37.612 38.000 -0.021 0.000 1.057 150 I HN 0.019 nan 8.210 nan 0.000 0.413 151 R N 1.052 121.523 120.500 -0.048 0.000 2.127 151 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 151 R C 2.054 178.309 176.300 -0.075 0.000 1.134 151 R CA 1.817 57.888 56.100 -0.048 0.000 0.975 151 R CB -1.018 29.253 30.300 -0.048 0.000 0.865 151 R HN 0.242 nan 8.270 nan 0.000 0.447 152 K N -0.193 120.104 120.400 -0.173 0.000 2.062 152 K HA 0.106 4.425 4.320 -0.000 0.000 0.205 152 K C 2.014 178.499 176.600 -0.192 0.000 1.051 152 K CA 0.893 57.001 56.287 -0.299 0.000 0.941 152 K CB -0.171 31.862 32.500 -0.779 0.000 0.719 152 K HN 0.248 nan 8.250 nan 0.000 0.440 153 L N 1.270 122.397 121.223 -0.160 0.000 2.027 153 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 153 L C 1.421 178.270 176.870 -0.034 0.000 1.074 153 L CA 1.796 56.597 54.840 -0.066 0.000 0.745 153 L CB -0.913 41.130 42.059 -0.027 0.000 0.898 153 L HN 0.183 nan 8.230 nan 0.000 0.433 154 D N -1.567 118.818 120.400 -0.025 0.000 2.123 154 D HA -0.285 4.355 4.640 -0.000 0.000 0.196 154 D C 2.102 178.400 176.300 -0.003 0.000 0.992 154 D CA 1.260 55.249 54.000 -0.017 0.000 0.833 154 D CB -0.326 40.468 40.800 -0.011 0.000 0.954 154 D HN 0.393 nan 8.370 nan 0.000 0.455 155 Y N 0.841 121.083 120.300 -0.096 0.000 2.333 155 Y HA 0.018 4.568 4.550 -0.000 0.000 0.290 155 Y C 0.855 176.693 175.900 -0.104 0.000 1.144 155 Y CA 1.494 59.538 58.100 -0.093 0.000 1.228 155 Y CB 0.176 38.576 38.460 -0.099 0.000 0.985 155 Y HN 0.056 nan 8.280 nan 0.000 0.542 156 G N 1.115 109.867 108.800 -0.079 0.000 3.367 156 G HA2 0.045 4.005 3.960 -0.000 0.000 0.686 156 G HA3 0.045 4.005 3.960 -0.000 0.000 0.686 156 G C -1.566 173.265 174.900 -0.115 0.000 1.146 156 G CA -0.474 44.518 45.100 -0.178 0.000 0.913 156 G HN 0.352 nan 8.290 nan 0.000 0.554 157 Q N 0.302 120.024 119.800 -0.129 0.000 2.263 157 Q HA 0.626 4.966 4.340 -0.000 0.000 0.266 157 Q C 0.892 176.836 176.000 -0.095 0.000 1.002 157 Q CA -0.659 55.099 55.803 -0.075 0.000 0.790 157 Q CB 1.176 29.929 28.738 0.025 0.000 1.272 157 Q HN 0.723 nan 8.270 nan 0.000 0.435 158 H N 0.497 119.593 119.070 0.042 0.000 2.357 158 H HA 0.108 4.664 4.556 -0.000 0.000 0.301 158 H C 0.046 175.393 175.328 0.032 0.000 1.082 158 H CA 1.186 57.251 56.048 0.028 0.000 1.342 158 H CB 0.604 30.380 29.762 0.024 0.000 1.389 158 H HN 0.217 nan 8.280 nan 0.000 0.511 159 V N 1.188 121.205 119.914 0.171 0.000 2.604 159 V HA 0.298 4.418 4.120 -0.000 0.000 0.305 159 V C -0.570 175.583 176.094 0.099 0.000 1.043 159 V CA -0.916 61.452 62.300 0.112 0.000 0.888 159 V CB 2.576 34.459 31.823 0.100 0.000 0.995 159 V HN -0.088 nan 8.190 nan 0.000 0.429 160 V N 3.365 123.323 119.914 0.074 0.000 2.417 160 V HA 0.819 4.939 4.120 -0.000 0.000 0.291 160 V C 0.286 176.397 176.094 0.028 0.000 1.024 160 V CA -0.388 61.950 62.300 0.063 0.000 0.861 160 V CB 1.659 33.518 31.823 0.061 0.000 0.985 160 V HN 1.042 nan 8.190 nan 0.000 0.436 161 A N 3.724 126.547 122.820 0.005 0.000 2.318 161 A HA 0.996 5.316 4.320 -0.000 0.000 0.317 161 A C 0.180 177.735 177.584 -0.047 0.000 1.159 161 A CA 0.155 52.186 52.037 -0.009 0.000 0.799 161 A CB 1.463 20.471 19.000 0.014 0.000 1.194 161 A HN 1.227 nan 8.150 nan 0.000 0.479 162 G N 0.147 108.920 108.800 -0.045 0.000 2.554 162 G HA2 0.660 4.619 3.960 -0.000 0.000 0.306 162 G HA3 0.660 4.619 3.960 -0.000 0.000 0.306 162 G C -0.620 174.252 174.900 -0.048 0.000 1.320 162 G CA 0.187 45.256 45.100 -0.051 0.000 0.800 162 G HN 1.183 nan 8.290 nan 0.000 0.481 163 T N -0.849 113.689 114.554 -0.027 0.000 2.895 163 T HA 0.590 4.940 4.350 -0.000 0.000 0.283 163 T C -2.071 172.645 174.700 0.027 0.000 1.014 163 T CA -1.633 60.460 62.100 -0.012 0.000 1.037 163 T CB 2.450 71.334 68.868 0.026 0.000 1.006 163 T HN 0.128 nan 8.240 nan 0.000 0.468 164 P HA 0.027 nan 4.420 nan 0.000 0.220 164 P C 1.735 179.119 177.300 0.141 0.000 1.148 164 P CA 0.827 63.977 63.100 0.083 0.000 0.803 164 P CB -0.216 31.551 31.700 0.112 0.000 0.782 165 G N 0.270 109.159 108.800 0.148 0.000 2.414 165 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 165 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 165 G C 1.847 176.828 174.900 0.135 0.000 1.188 165 G CA 0.632 45.823 45.100 0.152 0.000 0.783 165 G HN 0.163 nan 8.290 nan 0.000 0.537 166 R N 0.298 120.850 120.500 0.087 0.000 2.092 166 R HA 0.068 4.408 4.340 -0.000 0.000 0.231 166 R C 2.524 178.854 176.300 0.049 0.000 1.119 166 R CA 1.289 57.421 56.100 0.053 0.000 0.970 166 R CB -0.956 29.362 30.300 0.030 0.000 0.864 166 R HN 0.212 nan 8.270 nan 0.000 0.440 167 V N 0.580 120.534 119.914 0.066 0.000 2.295 167 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 167 V C 2.041 178.191 176.094 0.094 0.000 1.049 167 V CA 1.984 64.322 62.300 0.063 0.000 1.024 167 V CB -0.709 31.148 31.823 0.058 0.000 0.648 167 V HN 0.297 nan 8.190 nan 0.000 0.447 168 F N 1.506 121.437 119.950 -0.032 0.000 2.216 168 F HA -0.146 4.381 4.527 0.000 0.000 0.300 168 F C 2.116 177.869 175.800 -0.079 0.000 1.085 168 F CA 1.789 59.755 58.000 -0.058 0.000 1.326 168 F CB -0.485 38.503 39.000 -0.020 0.000 1.027 168 F HN 0.291 nan 8.300 nan 0.000 0.497 169 D N -0.217 120.129 120.400 -0.089 0.000 2.097 169 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 169 D C 2.052 178.232 176.300 -0.200 0.000 0.989 169 D CA 1.557 55.450 54.000 -0.177 0.000 0.827 169 D CB -0.039 40.728 40.800 -0.055 0.000 0.966 169 D HN 0.136 nan 8.370 nan 0.000 0.456 170 M N -0.158 119.369 119.600 -0.122 0.000 2.319 170 M HA 0.034 4.514 4.480 -0.000 0.000 0.265 170 M C 2.294 178.499 176.300 -0.159 0.000 1.068 170 M CA 0.543 55.781 55.300 -0.103 0.000 1.118 170 M CB -0.611 31.969 32.600 -0.033 0.000 1.395 170 M HN 0.180 nan 8.290 nan 0.000 0.435 171 I N -0.394 120.043 120.570 -0.221 0.000 2.202 171 I HA -0.269 3.900 4.170 -0.000 0.000 0.242 171 I C 2.594 178.425 176.117 -0.477 0.000 1.091 171 I CA 1.079 62.185 61.300 -0.323 0.000 1.368 171 I CB -0.372 37.431 38.000 -0.328 0.000 1.058 171 I HN 0.238 nan 8.210 nan 0.000 0.410 172 R N 0.866 120.991 120.500 -0.625 0.000 2.139 172 R HA -0.178 4.161 4.340 -0.000 0.000 0.243 172 R C 1.960 178.068 176.300 -0.319 0.000 1.145 172 R CA 1.490 57.244 56.100 -0.575 0.000 0.976 172 R CB -0.197 29.710 30.300 -0.654 0.000 0.866 172 R HN 0.451 nan 8.270 nan 0.000 0.449 173 R N -0.113 120.240 120.500 -0.244 0.000 2.427 173 R HA 0.195 4.535 4.340 -0.000 0.000 0.262 173 R C -0.131 176.096 176.300 -0.121 0.000 0.943 173 R CA -0.147 55.862 56.100 -0.153 0.000 1.081 173 R CB 0.234 30.463 30.300 -0.118 0.000 1.166 173 R HN -0.011 nan 8.270 nan 0.000 0.534 174 R N -0.490 119.924 120.500 -0.142 0.000 3.770 174 R HA -0.182 4.158 4.340 -0.000 0.000 0.305 174 R C 0.483 176.738 176.300 -0.076 0.000 1.184 174 R CA 0.725 56.764 56.100 -0.103 0.000 0.823 174 R CB -2.218 28.037 30.300 -0.076 0.000 1.285 174 R HN 0.303 nan 8.270 nan 0.000 0.499 175 S N 0.089 115.743 115.700 -0.077 0.000 2.404 175 S HA 0.095 4.565 4.470 -0.000 0.000 0.223 175 S C 0.648 175.222 174.600 -0.043 0.000 1.040 175 S CA 0.252 58.420 58.200 -0.053 0.000 0.957 175 S CB 0.197 63.370 63.200 -0.044 0.000 0.826 175 S HN 0.273 nan 8.310 nan 0.000 0.491 176 L N 5.102 126.295 121.223 -0.049 0.000 2.283 176 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 176 L C -0.144 176.697 176.870 -0.048 0.000 1.073 176 L CA -0.181 54.639 54.840 -0.034 0.000 0.822 176 L CB 0.354 42.401 42.059 -0.020 0.000 1.186 176 L HN 0.125 nan 8.230 nan 0.000 0.436 177 R N 1.908 122.388 120.500 -0.033 0.000 2.778 177 R HA 0.585 4.925 4.340 -0.000 0.000 0.277 177 R C -0.017 176.276 176.300 -0.012 0.000 0.977 177 R CA -0.015 56.069 56.100 -0.026 0.000 0.950 177 R CB 0.869 31.154 30.300 -0.025 0.000 1.165 177 R HN 0.643 nan 8.270 nan 0.000 0.474 178 T N -2.702 111.852 114.554 0.000 0.000 3.043 178 T HA 0.056 4.406 4.350 -0.000 0.000 0.272 178 T C 1.407 176.109 174.700 0.004 0.000 0.990 178 T CA -0.314 61.790 62.100 0.007 0.000 0.897 178 T CB 0.008 68.891 68.868 0.024 0.000 1.111 178 T HN 0.713 nan 8.240 nan 0.000 0.529 179 R N 1.906 122.407 120.500 0.002 0.000 2.159 179 R HA 0.182 4.522 4.340 -0.000 0.000 0.237 179 R C 2.098 178.397 176.300 -0.002 0.000 1.131 179 R CA 1.472 57.572 56.100 -0.001 0.000 0.982 179 R CB -0.741 29.558 30.300 -0.002 0.000 0.868 179 R HN 0.344 nan 8.270 nan 0.000 0.453 180 A N 1.245 124.065 122.820 -0.000 0.000 2.275 180 A HA 0.275 4.594 4.320 -0.000 0.000 0.212 180 A C 0.734 178.323 177.584 0.010 0.000 1.201 180 A CA -0.364 51.675 52.037 0.005 0.000 0.843 180 A CB -0.046 18.958 19.000 0.006 0.000 0.873 180 A HN 0.234 nan 8.150 nan 0.000 0.492 181 I N 0.679 121.252 120.570 0.005 0.000 2.505 181 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 181 I C 0.835 176.954 176.117 0.002 0.000 1.104 181 I CA 0.239 61.543 61.300 0.006 0.000 1.387 181 I CB 1.001 39.001 38.000 -0.000 0.000 1.404 181 I HN 0.274 nan 8.210 nan 0.000 0.528 182 K N 5.467 125.873 120.400 0.011 0.000 2.367 182 K HA 0.315 4.635 4.320 -0.000 0.000 0.195 182 K C 0.204 176.814 176.600 0.016 0.000 1.060 182 K CA 0.369 56.663 56.287 0.012 0.000 1.022 182 K CB 0.746 33.258 32.500 0.019 0.000 0.894 182 K HN 0.522 nan 8.250 nan 0.000 0.540 183 M N 1.837 121.447 119.600 0.016 0.000 2.224 183 M HA 0.282 4.762 4.480 -0.000 0.000 0.281 183 M C -2.063 174.241 176.300 0.007 0.000 1.025 183 M CA -1.081 54.230 55.300 0.018 0.000 0.954 183 M CB 1.768 34.383 32.600 0.024 0.000 1.639 183 M HN -0.044 nan 8.290 nan 0.000 0.461 184 L N 6.520 127.750 121.223 0.011 0.000 2.272 184 L HA 0.675 5.015 4.340 -0.000 0.000 0.289 184 L C -1.531 175.313 176.870 -0.043 0.000 1.032 184 L CA -0.306 54.533 54.840 -0.002 0.000 0.810 184 L CB 1.544 43.630 42.059 0.045 0.000 1.205 184 L HN 0.495 nan 8.230 nan 0.000 0.422 185 V N 6.603 126.442 119.914 -0.124 0.000 2.417 185 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 185 V C -0.034 175.896 176.094 -0.274 0.000 1.024 185 V CA -0.592 61.550 62.300 -0.265 0.000 0.861 185 V CB 1.515 33.020 31.823 -0.529 0.000 0.985 185 V HN 0.569 nan 8.190 nan 0.000 0.436 186 L N 3.999 125.082 121.223 -0.234 0.000 2.283 186 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 186 L C -0.270 176.464 176.870 -0.227 0.000 1.033 186 L CA -0.368 54.347 54.840 -0.208 0.000 0.848 186 L CB 1.169 43.146 42.059 -0.136 0.000 1.226 186 L HN 0.569 nan 8.230 nan 0.000 0.429 187 D N 3.751 124.000 120.400 -0.251 0.000 2.304 187 D HA 0.078 4.717 4.640 -0.000 0.000 0.247 187 D C 0.372 176.627 176.300 -0.076 0.000 1.089 187 D CA 0.260 54.195 54.000 -0.109 0.000 0.910 187 D CB 0.879 41.699 40.800 0.032 0.000 1.199 187 D HN 0.400 nan 8.370 nan 0.000 0.426 188 E N 1.351 121.543 120.200 -0.013 0.000 2.320 188 E HA -0.235 4.115 4.350 -0.000 0.000 0.234 188 E C 0.678 177.235 176.600 -0.071 0.000 1.183 188 E CA 0.756 57.126 56.400 -0.051 0.000 0.713 188 E CB -1.974 27.657 29.700 -0.115 0.000 1.226 188 E HN 0.513 nan 8.360 nan 0.000 0.382 189 A N 1.042 123.840 122.820 -0.036 0.000 1.972 189 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 189 A C 1.954 179.528 177.584 -0.016 0.000 1.169 189 A CA 1.894 53.906 52.037 -0.041 0.000 0.635 189 A CB -0.205 18.789 19.000 -0.011 0.000 0.810 189 A HN 0.488 nan 8.150 nan 0.000 0.446 190 D N 0.224 120.632 120.400 0.014 0.000 2.117 190 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 190 D C 1.657 177.976 176.300 0.033 0.000 0.987 190 D CA 1.638 55.659 54.000 0.035 0.000 0.829 190 D CB -0.652 40.189 40.800 0.069 0.000 0.961 190 D HN 0.535 nan 8.370 nan 0.000 0.460 191 E N 0.231 120.436 120.200 0.008 0.000 2.077 191 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 191 E C 2.155 178.807 176.600 0.087 0.000 0.989 191 E CA 1.083 57.512 56.400 0.049 0.000 0.800 191 E CB -0.232 29.465 29.700 -0.006 0.000 0.746 191 E HN 0.097 nan 8.360 nan 0.000 0.452 192 M N -0.121 119.434 119.600 -0.075 0.000 2.460 192 M HA -0.004 4.476 4.480 -0.000 0.000 0.263 192 M C 1.409 177.706 176.300 -0.006 0.000 1.071 192 M CA 1.031 56.233 55.300 -0.164 0.000 1.096 192 M CB -0.360 32.085 32.600 -0.258 0.000 1.408 192 M HN 0.199 nan 8.290 nan 0.000 0.463 193 L N -0.802 120.429 121.223 0.014 0.000 2.728 193 L HA 0.147 4.487 4.340 -0.000 0.000 0.238 193 L C 0.423 177.320 176.870 0.045 0.000 1.143 193 L CA -0.376 54.469 54.840 0.010 0.000 0.937 193 L CB -0.188 41.877 42.059 0.010 0.000 1.225 193 L HN 0.127 nan 8.230 nan 0.000 0.507 194 N N 0.788 119.540 118.700 0.086 0.000 2.408 194 N HA 0.125 4.865 4.740 -0.000 0.000 0.260 194 N C 1.395 176.936 175.510 0.051 0.000 1.242 194 N CA 0.527 53.618 53.050 0.067 0.000 0.959 194 N CB 0.811 39.343 38.487 0.074 0.000 1.201 194 N HN -0.054 nan 8.380 nan 0.000 0.511 195 K N 0.466 120.876 120.400 0.016 0.000 2.113 195 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 195 K C 1.911 178.487 176.600 -0.040 0.000 1.047 195 K CA 2.057 58.338 56.287 -0.010 0.000 0.928 195 K CB -1.541 30.948 32.500 -0.017 0.000 0.716 195 K HN 0.684 nan 8.250 nan 0.000 0.446 196 G N -1.054 107.699 108.800 -0.078 0.000 2.442 196 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 196 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 196 G C 1.453 176.182 174.900 -0.284 0.000 1.141 196 G CA 1.103 46.070 45.100 -0.221 0.000 0.763 196 G HN 0.489 nan 8.290 nan 0.000 0.554 197 F N -0.254 119.676 119.950 -0.033 0.000 2.653 197 F HA 0.372 4.899 4.527 -0.000 0.000 0.288 197 F C 2.235 177.998 175.800 -0.061 0.000 1.121 197 F CA -0.144 57.830 58.000 -0.044 0.000 1.384 197 F CB 0.150 39.123 39.000 -0.046 0.000 1.115 197 F HN -0.046 nan 8.300 nan 0.000 0.599 198 K N 0.593 121.059 120.400 0.110 0.000 2.044 198 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 198 K C 1.693 178.296 176.600 0.006 0.000 1.049 198 K CA 1.713 58.010 56.287 0.016 0.000 0.927 198 K CB -0.002 32.487 32.500 -0.020 0.000 0.713 198 K HN 0.083 nan 8.250 nan 0.000 0.443 199 E N 0.545 120.753 120.200 0.014 0.000 2.274 199 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 199 E C 1.986 178.579 176.600 -0.012 0.000 0.996 199 E CA 0.901 57.315 56.400 0.023 0.000 0.840 199 E CB 0.055 29.760 29.700 0.009 0.000 0.772 199 E HN 0.463 nan 8.360 nan 0.000 0.491 200 Q N -0.153 119.644 119.800 -0.004 0.000 2.123 200 Q HA -0.074 4.266 4.340 -0.000 0.000 0.199 200 Q C 1.988 177.946 176.000 -0.069 0.000 0.966 200 Q CA 0.698 56.476 55.803 -0.042 0.000 0.845 200 Q CB -0.004 28.794 28.738 0.100 0.000 0.907 200 Q HN 0.171 nan 8.270 nan 0.000 0.439 201 I N -0.328 120.235 120.570 -0.012 0.000 2.315 201 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 201 I C 2.065 178.172 176.117 -0.018 0.000 1.117 201 I CA 1.209 62.483 61.300 -0.044 0.000 1.404 201 I CB -0.624 37.317 38.000 -0.099 0.000 1.071 201 I HN 0.188 nan 8.210 nan 0.000 0.419 202 Y N 1.611 121.820 120.300 -0.152 0.000 2.242 202 Y HA -0.225 4.325 4.550 -0.000 0.000 0.291 202 Y C 2.200 178.061 175.900 -0.065 0.000 1.137 202 Y CA 1.387 59.414 58.100 -0.121 0.000 1.181 202 Y CB -0.450 37.921 38.460 -0.148 0.000 0.989 202 Y HN 0.216 nan 8.280 nan 0.000 0.527 203 D N -0.606 119.620 120.400 -0.290 0.000 2.158 203 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 203 D C 2.337 178.440 176.300 -0.327 0.000 0.995 203 D CA 1.627 55.297 54.000 -0.550 0.000 0.846 203 D CB -0.214 39.901 40.800 -1.142 0.000 0.941 203 D HN 0.319 nan 8.370 nan 0.000 0.456 204 V N 0.114 119.932 119.914 -0.160 0.000 2.302 204 V HA -0.215 3.905 4.120 -0.000 0.000 0.243 204 V C 2.124 178.291 176.094 0.122 0.000 1.036 204 V CA 1.067 63.423 62.300 0.095 0.000 1.020 204 V CB -0.672 31.192 31.823 0.068 0.000 0.657 204 V HN 0.136 nan 8.190 nan 0.000 0.453 205 Y N 2.453 122.708 120.300 -0.076 0.000 2.069 205 Y HA -0.384 4.166 4.550 -0.000 0.000 0.278 205 Y C 2.730 178.574 175.900 -0.093 0.000 1.175 205 Y CA 2.573 60.637 58.100 -0.061 0.000 1.134 205 Y CB -0.258 38.188 38.460 -0.023 0.000 0.965 205 Y HN 0.289 nan 8.280 nan 0.000 0.498 206 R N -1.695 118.736 120.500 -0.115 0.000 2.193 206 R HA -0.187 4.153 4.340 -0.000 0.000 0.229 206 R C 1.184 177.318 176.300 -0.276 0.000 1.110 206 R CA 1.801 57.747 56.100 -0.256 0.000 0.988 206 R CB -1.014 28.995 30.300 -0.485 0.000 0.871 206 R HN 0.431 nan 8.270 nan 0.000 0.458 207 Y N 0.962 121.209 120.300 -0.088 0.000 2.461 207 Y HA 0.276 4.826 4.550 0.000 0.000 0.277 207 Y C 0.542 176.395 175.900 -0.078 0.000 1.182 207 Y CA -0.276 57.796 58.100 -0.046 0.000 1.276 207 Y CB 0.365 38.839 38.460 0.023 0.000 1.087 207 Y HN -0.059 nan 8.280 nan 0.000 0.519 208 L N 0.809 122.003 121.223 -0.049 0.000 2.375 208 L HA 0.403 4.743 4.340 -0.000 0.000 0.268 208 L C -2.128 174.667 176.870 -0.124 0.000 1.058 208 L CA -2.283 52.499 54.840 -0.096 0.000 0.803 208 L CB 0.846 42.791 42.059 -0.189 0.000 1.212 208 L HN -0.114 nan 8.230 nan 0.000 0.451 209 P HA 0.192 nan 4.420 nan 0.000 0.272 209 P C -2.547 174.699 177.300 -0.090 0.000 1.230 209 P CA -1.100 61.960 63.100 -0.067 0.000 0.788 209 P CB -0.250 31.428 31.700 -0.037 0.000 0.949 210 P HA 0.138 nan 4.420 nan 0.000 0.269 210 P C -0.080 177.204 177.300 -0.026 0.000 1.209 210 P CA 0.446 63.519 63.100 -0.045 0.000 0.776 210 P CB 0.057 31.745 31.700 -0.019 0.000 0.876 211 A N 0.928 123.743 122.820 -0.008 0.000 2.872 211 A HA -0.167 4.153 4.320 -0.000 0.000 0.273 211 A C 0.610 178.198 177.584 0.007 0.000 1.442 211 A CA 1.004 53.048 52.037 0.012 0.000 0.801 211 A CB -2.853 16.155 19.000 0.014 0.000 1.031 211 A HN 0.504 nan 8.150 nan 0.000 0.582 212 T N 1.028 115.572 114.554 -0.017 0.000 2.916 212 T HA 0.320 4.670 4.350 -0.000 0.000 0.303 212 T C 0.317 175.041 174.700 0.040 0.000 1.025 212 T CA 0.687 62.781 62.100 -0.011 0.000 1.142 212 T CB 0.841 69.669 68.868 -0.066 0.000 0.947 212 T HN 0.658 nan 8.240 nan 0.000 0.544 213 Q N 2.920 122.745 119.800 0.042 0.000 2.288 213 Q HA 0.349 4.688 4.340 -0.000 0.000 0.258 213 Q C -1.179 174.867 176.000 0.076 0.000 0.957 213 Q CA -0.498 55.340 55.803 0.058 0.000 0.919 213 Q CB 0.584 29.348 28.738 0.043 0.000 1.185 213 Q HN 0.436 nan 8.270 nan 0.000 0.408 214 V N 4.757 124.737 119.914 0.109 0.000 2.435 214 V HA 0.412 4.532 4.120 -0.000 0.000 0.290 214 V C -0.423 175.722 176.094 0.084 0.000 1.030 214 V CA -0.689 61.692 62.300 0.134 0.000 0.881 214 V CB 1.683 33.663 31.823 0.261 0.000 0.983 214 V HN 0.610 nan 8.190 nan 0.000 0.445 215 V N 6.435 126.375 119.914 0.043 0.000 2.483 215 V HA 0.477 4.597 4.120 -0.000 0.000 0.297 215 V C -0.359 175.726 176.094 -0.015 0.000 1.027 215 V CA -0.430 61.878 62.300 0.013 0.000 0.855 215 V CB 1.750 33.567 31.823 -0.010 0.000 0.995 215 V HN 0.644 nan 8.190 nan 0.000 0.424 216 L N 5.937 127.168 121.223 0.015 0.000 2.307 216 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 216 L C -0.897 175.983 176.870 0.017 0.000 1.023 216 L CA -0.567 54.277 54.840 0.007 0.000 0.810 216 L CB 1.845 43.928 42.059 0.041 0.000 1.231 216 L HN 0.461 nan 8.230 nan 0.000 0.423 217 I N 2.075 122.655 120.570 0.016 0.000 2.569 217 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 217 I C -0.397 175.774 176.117 0.089 0.000 1.088 217 I CA 0.277 61.628 61.300 0.086 0.000 1.047 217 I CB 2.226 40.348 38.000 0.205 0.000 1.237 217 I HN 0.583 nan 8.210 nan 0.000 0.421 218 S N 3.179 118.942 115.700 0.105 0.000 2.567 218 S HA 0.707 5.177 4.470 -0.000 0.000 0.270 218 S C 0.474 175.160 174.600 0.143 0.000 1.152 218 S CA 0.164 58.449 58.200 0.141 0.000 0.835 218 S CB 1.409 64.686 63.200 0.129 0.000 1.115 218 S HN 0.690 nan 8.310 nan 0.000 0.459 219 A N 1.447 124.381 122.820 0.190 0.000 2.014 219 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 219 A C 1.057 178.666 177.584 0.042 0.000 1.163 219 A CA 1.707 53.771 52.037 0.045 0.000 0.652 219 A CB -0.788 18.127 19.000 -0.143 0.000 0.808 219 A HN 1.245 nan 8.150 nan 0.000 0.449 220 T N -2.231 112.420 114.554 0.162 0.000 2.824 220 T HA 0.674 5.024 4.350 -0.000 0.000 0.282 220 T C -0.789 174.004 174.700 0.155 0.000 0.993 220 T CA -0.556 61.653 62.100 0.182 0.000 0.967 220 T CB 1.345 70.381 68.868 0.281 0.000 0.960 220 T HN 0.100 nan 8.240 nan 0.000 0.441 221 L N 3.504 124.799 121.223 0.119 0.000 2.481 221 L HA 0.373 4.713 4.340 -0.000 0.000 0.255 221 L C -2.568 174.347 176.870 0.076 0.000 1.192 221 L CA -1.932 52.948 54.840 0.067 0.000 0.924 221 L CB 1.567 43.634 42.059 0.012 0.000 1.179 221 L HN 0.459 nan 8.230 nan 0.000 0.491 222 P HA -0.053 nan 4.420 nan 0.000 0.269 222 P C 0.679 178.044 177.300 0.108 0.000 1.217 222 P CA -0.049 63.132 63.100 0.135 0.000 0.783 222 P CB 0.624 32.398 31.700 0.123 0.000 0.898 223 H N 2.727 121.841 119.070 0.074 0.000 2.353 223 H HA -0.159 4.396 4.556 -0.000 0.000 0.300 223 H C 1.480 176.842 175.328 0.058 0.000 1.090 223 H CA 2.242 58.343 56.048 0.088 0.000 1.327 223 H CB 0.140 29.997 29.762 0.160 0.000 1.383 223 H HN 0.606 nan 8.280 nan 0.000 0.508 224 E N 0.151 120.480 120.200 0.215 0.000 2.265 224 E HA -0.115 4.234 4.350 -0.000 0.000 0.196 224 E C 2.029 178.652 176.600 0.039 0.000 0.996 224 E CA 0.748 57.231 56.400 0.138 0.000 0.832 224 E CB -0.088 29.683 29.700 0.118 0.000 0.756 224 E HN 0.357 nan 8.360 nan 0.000 0.491 225 I N 1.485 122.058 120.570 0.005 0.000 2.286 225 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 225 I C 2.526 178.560 176.117 -0.138 0.000 1.104 225 I CA 0.913 62.197 61.300 -0.028 0.000 1.397 225 I CB -0.840 37.158 38.000 -0.004 0.000 1.072 225 I HN 0.230 nan 8.210 nan 0.000 0.417 226 L N 0.357 121.398 121.223 -0.303 0.000 2.191 226 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 226 L C 2.316 178.853 176.870 -0.553 0.000 1.103 226 L CA 1.104 55.550 54.840 -0.656 0.000 0.769 226 L CB -0.561 40.720 42.059 -1.297 0.000 0.908 226 L HN 0.284 nan 8.230 nan 0.000 0.438 227 E N 0.376 120.426 120.200 -0.250 0.000 2.268 227 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 227 E C 2.114 178.698 176.600 -0.027 0.000 0.995 227 E CA 1.291 57.691 56.400 -0.000 0.000 0.836 227 E CB -0.034 29.722 29.700 0.093 0.000 0.763 227 E HN 0.633 nan 8.360 nan 0.000 0.491 228 M N -0.705 118.856 119.600 -0.065 0.000 2.465 228 M HA 0.118 4.598 4.480 -0.000 0.000 0.249 228 M C 1.971 178.171 176.300 -0.168 0.000 1.130 228 M CA 0.948 56.224 55.300 -0.039 0.000 1.067 228 M CB -0.197 32.429 32.600 0.045 0.000 1.394 228 M HN -0.120 nan 8.290 nan 0.000 0.483 229 T N -0.251 114.109 114.554 -0.323 0.000 2.881 229 T HA -0.163 4.186 4.350 -0.000 0.000 0.270 229 T C 1.645 175.920 174.700 -0.708 0.000 1.068 229 T CA 1.585 63.234 62.100 -0.752 0.000 1.131 229 T CB -1.166 67.390 68.868 -0.520 0.000 0.871 229 T HN 0.693 nan 8.240 nan 0.000 0.479 230 N N 1.462 119.957 118.700 -0.341 0.000 2.513 230 N HA -0.160 4.580 4.740 -0.000 0.000 0.187 230 N C 1.423 176.812 175.510 -0.202 0.000 1.056 230 N CA 0.758 53.679 53.050 -0.215 0.000 0.907 230 N CB -0.198 38.232 38.487 -0.095 0.000 0.954 230 N HN 0.324 nan 8.380 nan 0.000 0.445 231 K N 0.334 120.586 120.400 -0.247 0.000 2.314 231 K HA 0.023 4.343 4.320 -0.000 0.000 0.198 231 K C 0.767 177.360 176.600 -0.012 0.000 1.045 231 K CA 0.448 56.683 56.287 -0.087 0.000 0.988 231 K CB -0.048 32.453 32.500 0.000 0.000 0.783 231 K HN 0.530 nan 8.250 nan 0.000 0.484 232 F N -2.008 117.880 119.950 -0.104 0.000 2.859 232 F HA 0.481 5.008 4.527 0.000 0.000 0.324 232 F C -0.129 175.678 175.800 0.012 0.000 1.158 232 F CA -0.871 57.065 58.000 -0.106 0.000 1.147 232 F CB 0.040 38.819 39.000 -0.368 0.000 1.137 232 F HN -0.314 nan 8.300 nan 0.000 0.516 233 M N 1.756 121.194 119.600 -0.269 0.000 2.457 233 M HA 0.453 4.932 4.480 -0.000 0.000 0.300 233 M C -0.721 175.532 176.300 -0.078 0.000 1.141 233 M CA -0.750 54.467 55.300 -0.138 0.000 0.901 233 M CB 2.730 35.172 32.600 -0.263 0.000 1.687 233 M HN 0.170 nan 8.290 nan 0.000 0.449 234 T N -1.994 112.551 114.554 -0.014 0.000 2.770 234 T HA 0.335 4.685 4.350 -0.000 0.000 0.283 234 T C -0.104 174.591 174.700 -0.008 0.000 0.988 234 T CA -0.520 61.577 62.100 -0.006 0.000 0.957 234 T CB 0.896 69.776 68.868 0.021 0.000 0.930 234 T HN 0.807 nan 8.240 nan 0.000 0.443 235 D N 3.543 123.936 120.400 -0.013 0.000 2.810 235 D HA -0.105 4.535 4.640 -0.000 0.000 0.224 235 D C -2.063 174.236 176.300 -0.002 0.000 1.222 235 D CA 0.248 54.245 54.000 -0.004 0.000 0.698 235 D CB -0.202 40.600 40.800 0.004 0.000 0.961 235 D HN 0.563 nan 8.370 nan 0.000 0.403 236 P HA 0.202 nan 4.420 nan 0.000 0.277 236 P C 0.231 177.532 177.300 0.003 0.000 1.240 236 P CA -0.693 62.399 63.100 -0.012 0.000 0.798 236 P CB 0.775 32.449 31.700 -0.044 0.000 0.979 237 I N 3.090 123.666 120.570 0.009 0.000 2.441 237 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 237 I C 1.170 177.295 176.117 0.013 0.000 1.049 237 I CA -0.200 61.109 61.300 0.016 0.000 1.381 237 I CB 0.296 38.309 38.000 0.022 0.000 1.409 237 I HN 0.305 nan 8.210 nan 0.000 0.523 238 R N 6.894 127.406 120.500 0.019 0.000 2.445 238 R HA 0.697 5.037 4.340 -0.000 0.000 0.308 238 R C -0.970 175.344 176.300 0.024 0.000 0.961 238 R CA -0.747 55.362 56.100 0.015 0.000 0.862 238 R CB 2.083 32.396 30.300 0.021 0.000 1.144 238 R HN 0.457 nan 8.270 nan 0.000 0.447 239 I N 4.661 125.244 120.570 0.022 0.000 2.448 239 I HA 0.346 4.516 4.170 -0.000 0.000 0.281 239 I C -0.694 175.437 176.117 0.025 0.000 1.027 239 I CA -0.348 60.968 61.300 0.026 0.000 1.111 239 I CB 1.191 39.208 38.000 0.028 0.000 1.236 239 I HN 0.324 nan 8.210 nan 0.000 0.452 240 L N 6.210 127.450 121.223 0.028 0.000 2.354 240 L HA 0.721 5.061 4.340 -0.000 0.000 0.264 240 L C -0.830 176.058 176.870 0.031 0.000 1.008 240 L CA -1.199 53.659 54.840 0.030 0.000 0.819 240 L CB 2.641 44.726 42.059 0.043 0.000 1.339 240 L HN 0.156 nan 8.230 nan 0.000 0.420 241 V N 1.420 121.354 119.914 0.033 0.000 2.444 241 V HA 0.300 4.420 4.120 -0.000 0.000 0.294 241 V C -0.033 176.083 176.094 0.036 0.000 1.022 241 V CA -1.033 61.283 62.300 0.027 0.000 0.850 241 V CB 1.644 33.477 31.823 0.017 0.000 0.992 241 V HN 0.634 nan 8.190 nan 0.000 0.426 242 K N 3.328 123.744 120.400 0.026 0.000 2.485 242 K HA 0.051 4.371 4.320 -0.000 0.000 0.277 242 K C 1.473 178.081 176.600 0.014 0.000 0.990 242 K CA -0.065 56.232 56.287 0.017 0.000 0.994 242 K CB 0.767 33.269 32.500 0.003 0.000 0.906 242 K HN 0.744 nan 8.250 nan 0.000 0.488 243 R N 1.677 122.164 120.500 -0.022 0.000 2.127 243 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 243 R C 0.876 177.208 176.300 0.054 0.000 1.134 243 R CA 1.939 58.038 56.100 -0.002 0.000 0.975 243 R CB -0.376 29.706 30.300 -0.363 0.000 0.865 243 R HN 0.673 nan 8.270 nan 0.000 0.447 244 D N 0.933 121.315 120.400 -0.030 0.000 2.363 244 D HA -0.112 4.528 4.640 -0.000 0.000 0.226 244 D C 0.441 176.750 176.300 0.014 0.000 1.020 244 D CA 0.617 54.616 54.000 -0.002 0.000 0.892 244 D CB 0.009 40.788 40.800 -0.035 0.000 0.900 244 D HN 0.607 nan 8.370 nan 0.000 0.531 245 E N -0.707 119.501 120.200 0.014 0.000 2.603 245 E HA 0.116 4.466 4.350 -0.000 0.000 0.211 245 E C 1.076 177.672 176.600 -0.007 0.000 0.995 245 E CA -0.276 56.124 56.400 0.001 0.000 0.990 245 E CB 0.511 30.209 29.700 -0.004 0.000 1.036 245 E HN 0.052 nan 8.360 nan 0.000 0.475 246 L N 1.453 122.678 121.223 0.004 0.000 2.249 246 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 246 L C 1.108 177.914 176.870 -0.107 0.000 1.090 246 L CA 1.264 56.080 54.840 -0.039 0.000 0.802 246 L CB 0.012 42.065 42.059 -0.011 0.000 0.947 246 L HN 0.001 nan 8.230 nan 0.000 0.453 247 T N -0.931 113.558 114.554 -0.109 0.000 2.913 247 T HA 0.329 4.679 4.350 -0.000 0.000 0.297 247 T C 0.179 174.830 174.700 -0.082 0.000 1.029 247 T CA -0.614 61.411 62.100 -0.124 0.000 1.104 247 T CB 0.451 69.264 68.868 -0.090 0.000 0.964 247 T HN 0.105 nan 8.240 nan 0.000 0.532 248 L N 2.978 124.148 121.223 -0.088 0.000 2.319 248 L HA 0.238 4.578 4.340 -0.000 0.000 0.280 248 L C 1.812 178.647 176.870 -0.058 0.000 1.099 248 L CA -0.443 54.353 54.840 -0.073 0.000 0.828 248 L CB 0.455 42.469 42.059 -0.075 0.000 1.150 248 L HN 0.853 nan 8.230 nan 0.000 0.442 249 E N 2.807 122.977 120.200 -0.050 0.000 2.118 249 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 249 E C 1.842 178.420 176.600 -0.035 0.000 0.992 249 E CA 1.335 57.712 56.400 -0.039 0.000 0.804 249 E CB 0.035 29.714 29.700 -0.035 0.000 0.741 249 E HN 0.982 nan 8.360 nan 0.000 0.458 250 G N 0.466 109.242 108.800 -0.039 0.000 2.744 250 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.211 250 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.211 250 G C 0.648 175.534 174.900 -0.023 0.000 1.143 250 G CA -0.091 44.993 45.100 -0.027 0.000 0.788 250 G HN 0.054 nan 8.290 nan 0.000 0.534 251 I N 1.690 122.237 120.570 -0.039 0.000 2.328 251 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 251 I C -0.436 175.632 176.117 -0.082 0.000 1.012 251 I CA -0.888 60.385 61.300 -0.045 0.000 1.195 251 I CB 1.505 39.472 38.000 -0.054 0.000 1.350 251 I HN -0.218 nan 8.210 nan 0.000 0.464 252 K N 6.477 126.820 120.400 -0.096 0.000 2.249 252 K HA 0.384 4.704 4.320 -0.000 0.000 0.280 252 K C -0.481 175.836 176.600 -0.472 0.000 1.033 252 K CA -0.308 55.825 56.287 -0.257 0.000 0.946 252 K CB 1.151 33.566 32.500 -0.141 0.000 1.005 252 K HN 0.557 nan 8.250 nan 0.000 0.469 253 Q N 2.092 121.489 119.800 -0.671 0.000 2.353 253 Q HA 0.565 4.905 4.340 -0.000 0.000 0.268 253 Q C -0.938 174.580 176.000 -0.804 0.000 1.045 253 Q CA -0.603 54.895 55.803 -0.507 0.000 0.811 253 Q CB 1.471 30.155 28.738 -0.090 0.000 1.305 253 Q HN 0.316 nan 8.270 nan 0.000 0.447 254 F N 1.035 121.067 119.950 0.137 0.000 2.650 254 F HA 0.672 5.199 4.527 -0.000 0.000 0.320 254 F C -0.617 175.311 175.800 0.213 0.000 1.091 254 F CA -1.260 56.791 58.000 0.085 0.000 0.962 254 F CB 1.231 40.241 39.000 0.016 0.000 1.363 254 F HN 0.507 nan 8.300 nan 0.000 0.482 255 F N -1.062 119.093 119.950 0.341 0.000 2.593 255 F HA 0.914 5.441 4.527 -0.000 0.000 0.320 255 F C -1.652 174.297 175.800 0.248 0.000 1.060 255 F CA -1.605 56.560 58.000 0.275 0.000 0.940 255 F CB 1.080 40.196 39.000 0.194 0.000 1.268 255 F HN 0.169 nan 8.300 nan 0.000 0.475 256 V N 2.343 122.554 119.914 0.495 0.000 2.409 256 V HA 0.741 4.861 4.120 -0.000 0.000 0.291 256 V C -0.040 176.267 176.094 0.354 0.000 1.020 256 V CA -0.872 61.611 62.300 0.306 0.000 0.848 256 V CB 1.042 32.930 31.823 0.110 0.000 0.990 256 V HN 1.156 nan 8.190 nan 0.000 0.430 257 A N 5.230 128.268 122.820 0.362 0.000 2.309 257 A HA 0.743 5.063 4.320 -0.000 0.000 0.290 257 A C -0.071 177.617 177.584 0.174 0.000 1.206 257 A CA -0.359 51.834 52.037 0.261 0.000 0.850 257 A CB 0.658 19.827 19.000 0.282 0.000 1.118 257 A HN 1.243 nan 8.150 nan 0.000 0.523 258 V N 0.730 120.712 119.914 0.113 0.000 2.850 258 V HA 0.536 4.656 4.120 -0.000 0.000 0.315 258 V C 0.758 176.818 176.094 -0.057 0.000 1.064 258 V CA -0.329 62.052 62.300 0.136 0.000 0.979 258 V CB 1.628 33.509 31.823 0.095 0.000 1.039 258 V HN 0.980 nan 8.190 nan 0.000 0.452 259 E N 0.873 120.861 120.200 -0.354 0.000 2.276 259 E HA 0.208 4.558 4.350 -0.000 0.000 0.193 259 E C 0.524 176.709 176.600 -0.692 0.000 0.983 259 E CA 0.092 56.132 56.400 -0.600 0.000 0.861 259 E CB 0.457 29.618 29.700 -0.898 0.000 0.817 259 E HN 0.673 nan 8.360 nan 0.000 0.485 260 R N -0.030 119.903 120.500 -0.944 0.000 2.725 260 R HA 0.078 4.418 4.340 -0.000 0.000 0.277 260 R C 0.168 176.278 176.300 -0.317 0.000 0.987 260 R CA -0.352 55.364 56.100 -0.641 0.000 0.901 260 R CB 1.500 31.300 30.300 -0.834 0.000 1.207 260 R HN -0.068 nan 8.270 nan 0.000 0.463 261 E N 2.226 122.340 120.200 -0.143 0.000 2.097 261 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 261 E C 1.346 178.016 176.600 0.117 0.000 1.000 261 E CA 2.235 58.632 56.400 -0.006 0.000 0.804 261 E CB 0.215 29.919 29.700 0.007 0.000 0.740 261 E HN 0.615 nan 8.360 nan 0.000 0.454 262 E N -0.617 119.665 120.200 0.136 0.000 2.265 262 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 262 E C 1.482 178.354 176.600 0.452 0.000 0.996 262 E CA 0.924 57.508 56.400 0.307 0.000 0.832 262 E CB -0.748 29.114 29.700 0.271 0.000 0.756 262 E HN 0.417 nan 8.360 nan 0.000 0.491 263 W N 2.105 123.453 121.300 0.080 0.000 2.595 263 W HA 0.107 4.767 4.660 -0.000 0.000 0.257 263 W C 1.946 178.430 176.519 -0.059 0.000 1.267 263 W CA 0.130 57.488 57.345 0.021 0.000 1.300 263 W CB -0.245 29.197 29.460 -0.030 0.000 1.120 263 W HN 0.104 nan 8.180 nan 0.000 0.618 264 K N -0.688 119.797 120.400 0.142 0.000 2.147 264 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 264 K C 1.943 178.633 176.600 0.151 0.000 1.049 264 K CA 1.442 57.638 56.287 -0.152 0.000 0.936 264 K CB -0.730 31.566 32.500 -0.339 0.000 0.722 264 K HN 0.062 nan 8.250 nan 0.000 0.446 265 F N 2.607 122.709 119.950 0.253 0.000 2.146 265 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 265 F C 1.319 177.178 175.800 0.097 0.000 1.096 265 F CA 1.555 59.713 58.000 0.263 0.000 1.275 265 F CB -0.135 39.000 39.000 0.224 0.000 1.008 265 F HN -0.014 nan 8.300 nan 0.000 0.480 266 D N -0.393 120.052 120.400 0.075 0.000 2.116 266 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 266 D C 2.294 178.501 176.300 -0.155 0.000 0.998 266 D CA 2.223 56.178 54.000 -0.075 0.000 0.836 266 D CB -0.907 39.860 40.800 -0.054 0.000 0.951 266 D HN 0.251 nan 8.370 nan 0.000 0.449 267 T N 0.709 115.167 114.554 -0.160 0.000 2.746 267 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 267 T C 1.872 176.538 174.700 -0.056 0.000 1.039 267 T CA 0.596 62.575 62.100 -0.202 0.000 1.142 267 T CB -0.392 68.163 68.868 -0.522 0.000 0.866 267 T HN 0.032 nan 8.240 nan 0.000 0.444 268 L N 0.854 122.099 121.223 0.035 0.000 2.046 268 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 268 L C 2.431 179.208 176.870 -0.155 0.000 1.077 268 L CA 1.598 56.526 54.840 0.146 0.000 0.747 268 L CB -0.816 41.392 42.059 0.249 0.000 0.896 268 L HN 0.310 nan 8.230 nan 0.000 0.432 269 C N -0.284 118.756 119.300 -0.434 0.000 2.440 269 C HA -0.087 4.373 4.460 -0.000 0.000 0.278 269 C C 2.264 177.136 174.990 -0.197 0.000 1.295 269 C CA 0.575 59.209 59.018 -0.641 0.000 1.738 269 C CB -1.102 26.208 27.740 -0.718 0.000 1.987 269 C HN 0.570 nan 8.230 nan 0.000 0.492 270 D N 1.009 121.348 120.400 -0.103 0.000 2.178 270 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 270 D C 1.938 178.257 176.300 0.031 0.000 0.974 270 D CA 0.985 54.976 54.000 -0.015 0.000 0.841 270 D CB -0.365 40.413 40.800 -0.036 0.000 0.953 270 D HN 0.445 nan 8.370 nan 0.000 0.478 271 L N -0.452 120.794 121.223 0.039 0.000 2.395 271 L HA -0.077 4.263 4.340 -0.000 0.000 0.218 271 L C 2.122 179.038 176.870 0.077 0.000 1.130 271 L CA 0.201 55.082 54.840 0.068 0.000 0.826 271 L CB -0.287 41.840 42.059 0.114 0.000 0.941 271 L HN 0.023 nan 8.230 nan 0.000 0.451 272 Y N 1.505 121.772 120.300 -0.056 0.000 2.114 272 Y HA -0.370 4.180 4.550 -0.000 0.000 0.282 272 Y C 2.179 178.108 175.900 0.048 0.000 1.165 272 Y CA 2.053 60.136 58.100 -0.028 0.000 1.148 272 Y CB -0.084 38.342 38.460 -0.058 0.000 0.972 272 Y HN 0.208 nan 8.280 nan 0.000 0.504 273 D N -1.118 119.409 120.400 0.212 0.000 2.182 273 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 273 D C 2.262 178.561 176.300 -0.002 0.000 0.986 273 D CA 1.991 56.059 54.000 0.113 0.000 0.847 273 D CB -0.339 40.536 40.800 0.126 0.000 0.942 273 D HN 0.574 nan 8.370 nan 0.000 0.467 274 T N -2.409 112.139 114.554 -0.009 0.000 3.057 274 T HA 0.078 4.428 4.350 -0.000 0.000 0.254 274 T C 2.127 176.790 174.700 -0.062 0.000 1.094 274 T CA 0.007 62.093 62.100 -0.025 0.000 1.088 274 T CB -0.277 68.591 68.868 -0.001 0.000 0.934 274 T HN 0.096 nan 8.240 nan 0.000 0.497 275 L N 2.073 123.227 121.223 -0.116 0.000 2.131 275 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 275 L C 3.031 179.782 176.870 -0.197 0.000 1.092 275 L CA 1.718 56.462 54.840 -0.161 0.000 0.759 275 L CB -1.028 40.890 42.059 -0.235 0.000 0.903 275 L HN 0.517 nan 8.230 nan 0.000 0.435 276 T N -2.927 111.472 114.554 -0.258 0.000 3.100 276 T HA 0.096 4.446 4.350 -0.000 0.000 0.253 276 T C 1.627 176.261 174.700 -0.109 0.000 1.118 276 T CA 0.073 62.039 62.100 -0.222 0.000 1.058 276 T CB -0.362 68.343 68.868 -0.273 0.000 0.953 276 T HN 0.389 nan 8.240 nan 0.000 0.515 277 I N 1.592 122.115 120.570 -0.079 0.000 2.439 277 I HA 0.045 4.215 4.170 -0.000 0.000 0.251 277 I C 2.014 178.104 176.117 -0.044 0.000 1.139 277 I CA 0.938 62.210 61.300 -0.046 0.000 1.438 277 I CB -1.156 36.827 38.000 -0.028 0.000 1.085 277 I HN 0.380 nan 8.210 nan 0.000 0.427 278 T N -1.665 112.859 114.554 -0.051 0.000 1.654 278 T HA 0.432 4.782 4.350 -0.000 0.000 0.183 278 T C 0.209 174.863 174.700 -0.078 0.000 0.710 278 T CA -0.551 61.515 62.100 -0.056 0.000 1.182 278 T CB 0.551 69.395 68.868 -0.040 0.000 3.311 278 T HN 0.213 nan 8.240 nan 0.000 0.424 279 Q N -0.214 119.541 119.800 -0.076 0.000 2.496 279 Q HA 0.763 5.103 4.340 -0.000 0.000 0.286 279 Q C -1.509 174.493 176.000 0.003 0.000 1.103 279 Q CA -1.404 54.356 55.803 -0.071 0.000 0.813 279 Q CB 2.490 31.092 28.738 -0.226 0.000 1.444 279 Q HN 0.962 nan 8.270 nan 0.000 0.443 280 A N 0.544 123.410 122.820 0.077 0.000 2.549 280 A HA 0.713 5.033 4.320 -0.000 0.000 0.297 280 A C -1.443 176.122 177.584 -0.031 0.000 1.061 280 A CA -0.513 51.541 52.037 0.029 0.000 0.690 280 A CB 1.592 20.568 19.000 -0.040 0.000 1.287 280 A HN 0.336 nan 8.150 nan 0.000 0.402 281 V N 1.997 121.826 119.914 -0.142 0.000 2.495 281 V HA 0.544 4.663 4.120 -0.000 0.000 0.298 281 V C -0.559 175.312 176.094 -0.371 0.000 1.031 281 V CA -0.255 61.792 62.300 -0.422 0.000 0.871 281 V CB 1.404 32.879 31.823 -0.579 0.000 0.988 281 V HN 0.695 nan 8.190 nan 0.000 0.432 282 I N 4.513 124.818 120.570 -0.442 0.000 2.389 282 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 282 I C -0.969 174.946 176.117 -0.338 0.000 0.999 282 I CA -0.150 60.992 61.300 -0.263 0.000 1.129 282 I CB 1.463 39.364 38.000 -0.166 0.000 1.288 282 I HN 0.393 nan 8.210 nan 0.000 0.444 283 F N 4.763 124.709 119.950 -0.007 0.000 2.436 283 F HA 0.525 5.052 4.527 -0.000 0.000 0.340 283 F C 0.207 176.062 175.800 0.091 0.000 1.113 283 F CA -0.353 57.670 58.000 0.039 0.000 1.022 283 F CB 1.336 40.373 39.000 0.061 0.000 1.128 283 F HN 0.380 nan 8.300 nan 0.000 0.466 284 C N 2.001 121.464 119.300 0.271 0.000 2.719 284 C HA 0.352 4.811 4.460 -0.000 0.000 0.327 284 C C 1.133 176.244 174.990 0.203 0.000 1.238 284 C CA -0.787 58.367 59.018 0.228 0.000 1.727 284 C CB 1.942 29.768 27.740 0.144 0.000 2.256 284 C HN 0.799 nan 8.230 nan 0.000 0.489 285 N N 0.251 119.047 118.700 0.160 0.000 2.299 285 N HA 0.065 4.805 4.740 -0.000 0.000 0.187 285 N C 0.326 175.880 175.510 0.074 0.000 1.099 285 N CA 0.411 53.530 53.050 0.115 0.000 0.867 285 N CB 0.229 38.774 38.487 0.097 0.000 0.974 285 N HN 0.930 nan 8.380 nan 0.000 0.477 286 T N -3.463 111.126 114.554 0.057 0.000 2.906 286 T HA 0.413 4.763 4.350 -0.000 0.000 0.295 286 T C 0.773 175.453 174.700 -0.033 0.000 1.075 286 T CA -0.772 61.333 62.100 0.008 0.000 1.005 286 T CB 2.422 71.281 68.868 -0.015 0.000 1.136 286 T HN -0.226 nan 8.240 nan 0.000 0.498 287 K N 0.196 120.522 120.400 -0.124 0.000 2.057 287 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 287 K C 2.449 178.873 176.600 -0.294 0.000 1.050 287 K CA 0.758 56.822 56.287 -0.373 0.000 0.935 287 K CB -0.110 32.019 32.500 -0.618 0.000 0.715 287 K HN 0.524 nan 8.250 nan 0.000 0.439 288 R N 1.829 122.240 120.500 -0.149 0.000 2.103 288 R HA -0.200 4.139 4.340 -0.000 0.000 0.242 288 R C 2.166 178.488 176.300 0.037 0.000 1.142 288 R CA 1.865 57.934 56.100 -0.052 0.000 0.960 288 R CB -0.052 30.219 30.300 -0.048 0.000 0.858 288 R HN 0.052 nan 8.270 nan 0.000 0.439 289 K N -0.135 120.287 120.400 0.036 0.000 2.155 289 K HA -0.055 4.264 4.320 -0.000 0.000 0.203 289 K C 1.916 178.647 176.600 0.218 0.000 1.052 289 K CA 0.974 57.350 56.287 0.148 0.000 0.948 289 K CB 0.148 32.705 32.500 0.095 0.000 0.728 289 K HN 0.034 nan 8.250 nan 0.000 0.448 290 V N 1.962 121.930 119.914 0.089 0.000 2.287 290 V HA -0.274 3.845 4.120 -0.000 0.000 0.248 290 V C 1.674 177.820 176.094 0.087 0.000 1.053 290 V CA 2.127 64.466 62.300 0.064 0.000 1.027 290 V CB -0.451 31.406 31.823 0.057 0.000 0.646 290 V HN 0.398 nan 8.190 nan 0.000 0.447 291 D N -1.311 119.151 120.400 0.104 0.000 2.097 291 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 291 D C 1.717 178.092 176.300 0.125 0.000 0.989 291 D CA 1.587 55.660 54.000 0.122 0.000 0.827 291 D CB -0.321 40.554 40.800 0.125 0.000 0.966 291 D HN 0.690 nan 8.370 nan 0.000 0.456 292 W N 1.248 122.534 121.300 -0.024 0.000 2.358 292 W HA -0.146 4.514 4.660 -0.001 0.000 0.303 292 W C 1.985 178.480 176.519 -0.040 0.000 1.208 292 W CA 0.791 58.117 57.345 -0.031 0.000 1.274 292 W CB -0.428 29.013 29.460 -0.032 0.000 1.138 292 W HN -0.027 nan 8.180 nan 0.000 0.515 293 L N 0.840 121.995 121.223 -0.114 0.000 2.109 293 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 293 L C 2.313 179.017 176.870 -0.276 0.000 1.086 293 L CA 2.662 57.236 54.840 -0.444 0.000 0.760 293 L CB -1.258 40.664 42.059 -0.229 0.000 0.910 293 L HN -0.039 nan 8.230 nan 0.000 0.437 294 T N -0.676 113.797 114.554 -0.135 0.000 2.674 294 T HA -0.218 4.131 4.350 -0.000 0.000 0.265 294 T C 1.714 176.363 174.700 -0.085 0.000 1.039 294 T CA 1.653 63.706 62.100 -0.079 0.000 1.150 294 T CB -0.195 68.655 68.868 -0.029 0.000 0.864 294 T HN 0.356 nan 8.240 nan 0.000 0.427 295 E N 1.403 121.535 120.200 -0.113 0.000 2.051 295 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 295 E C 2.189 178.689 176.600 -0.167 0.000 0.991 295 E CA 1.430 57.763 56.400 -0.112 0.000 0.799 295 E CB -0.209 29.435 29.700 -0.093 0.000 0.748 295 E HN 0.324 nan 8.360 nan 0.000 0.449 296 K N -0.640 119.546 120.400 -0.355 0.000 2.074 296 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 296 K C 2.074 178.658 176.600 -0.027 0.000 1.048 296 K CA 1.732 57.772 56.287 -0.411 0.000 0.926 296 K CB -0.121 31.795 32.500 -0.974 0.000 0.713 296 K HN 0.236 nan 8.250 nan 0.000 0.444 297 M N 0.161 119.811 119.600 0.084 0.000 2.132 297 M HA -0.135 4.344 4.480 -0.000 0.000 0.263 297 M C 2.034 178.454 176.300 0.199 0.000 1.065 297 M CA 1.532 56.967 55.300 0.224 0.000 1.122 297 M CB -0.762 31.882 32.600 0.072 0.000 1.365 297 M HN 0.134 nan 8.290 nan 0.000 0.411 298 R N 0.095 120.641 120.500 0.076 0.000 2.081 298 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 298 R C 2.031 178.344 176.300 0.021 0.000 1.131 298 R CA 1.279 57.404 56.100 0.040 0.000 0.960 298 R CB -0.317 29.989 30.300 0.010 0.000 0.856 298 R HN 0.509 nan 8.270 nan 0.000 0.436 299 E N 0.362 120.568 120.200 0.010 0.000 2.209 299 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 299 E C 1.393 178.011 176.600 0.029 0.000 0.993 299 E CA 1.111 57.511 56.400 -0.001 0.000 0.819 299 E CB -0.008 29.672 29.700 -0.034 0.000 0.745 299 E HN 0.336 nan 8.360 nan 0.000 0.477 300 A N 0.973 123.863 122.820 0.116 0.000 2.302 300 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 300 A C 0.158 177.685 177.584 -0.095 0.000 1.243 300 A CA -0.150 51.975 52.037 0.148 0.000 0.856 300 A CB -0.053 19.225 19.000 0.463 0.000 0.893 300 A HN 0.198 nan 8.150 nan 0.000 0.491 301 N N -1.344 117.278 118.700 -0.130 0.000 2.758 301 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 301 N C -1.174 174.011 175.510 -0.541 0.000 1.076 301 N CA 0.974 53.855 53.050 -0.281 0.000 0.696 301 N CB -1.548 36.761 38.487 -0.297 0.000 0.979 301 N HN 0.457 nan 8.380 nan 0.000 0.550 302 F N 0.166 119.988 119.950 -0.213 0.000 2.443 302 F HA 0.290 4.817 4.527 -0.000 0.000 0.335 302 F C 1.109 176.815 175.800 -0.156 0.000 1.104 302 F CA -0.395 57.369 58.000 -0.394 0.000 1.013 302 F CB 1.469 40.120 39.000 -0.581 0.000 1.136 302 F HN -0.267 nan 8.300 nan 0.000 0.470 303 T N 4.287 118.924 114.554 0.139 0.000 2.723 303 T HA 0.526 4.876 4.350 -0.000 0.000 0.297 303 T C -0.385 174.470 174.700 0.258 0.000 0.925 303 T CA -0.383 61.829 62.100 0.187 0.000 1.030 303 T CB 0.110 69.086 68.868 0.181 0.000 0.905 303 T HN 0.480 nan 8.240 nan 0.000 0.502 304 V N 1.134 121.137 119.914 0.149 0.000 3.078 304 V HA 0.983 5.102 4.120 -0.000 0.000 0.311 304 V C -0.297 175.816 176.094 0.031 0.000 1.138 304 V CA -1.155 61.206 62.300 0.102 0.000 1.007 304 V CB 2.205 34.073 31.823 0.075 0.000 1.045 304 V HN 0.788 nan 8.190 nan 0.000 0.432 305 S N 1.327 117.011 115.700 -0.027 0.000 2.638 305 S HA 0.967 5.437 4.470 -0.000 0.000 0.302 305 S C -0.242 174.279 174.600 -0.133 0.000 1.096 305 S CA -0.022 58.141 58.200 -0.062 0.000 0.953 305 S CB 1.676 64.846 63.200 -0.049 0.000 1.107 305 S HN 2.338 nan 8.310 nan 0.000 0.503 306 S N 0.488 116.121 115.700 -0.112 0.000 2.588 306 S HA 0.822 5.292 4.470 -0.000 0.000 0.275 306 S C -0.850 173.692 174.600 -0.098 0.000 1.130 306 S CA -0.848 57.282 58.200 -0.116 0.000 0.855 306 S CB 1.546 64.724 63.200 -0.037 0.000 1.116 306 S HN 1.389 nan 8.310 nan 0.000 0.472 307 M N 2.455 122.013 119.600 -0.070 0.000 2.414 307 M HA 0.577 5.057 4.480 -0.000 0.000 0.287 307 M C -1.855 174.490 176.300 0.075 0.000 1.181 307 M CA -0.251 55.022 55.300 -0.045 0.000 0.933 307 M CB 1.933 34.530 32.600 -0.004 0.000 1.732 307 M HN 1.172 nan 8.290 nan 0.000 0.486 308 H N 1.032 120.138 119.070 0.060 0.000 2.902 308 H HA 0.436 4.992 4.556 -0.000 0.000 0.297 308 H C -0.245 175.127 175.328 0.074 0.000 1.406 308 H CA -0.369 55.727 56.048 0.079 0.000 1.134 308 H CB 1.231 31.032 29.762 0.065 0.000 1.833 308 H HN 0.784 nan 8.280 nan 0.000 0.527 309 G N -0.373 108.587 108.800 0.266 0.000 2.484 309 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 309 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 309 G C 0.434 175.421 174.900 0.144 0.000 1.130 309 G CA 0.643 45.838 45.100 0.159 0.000 0.784 309 G HN 0.547 nan 8.290 nan 0.000 0.543 310 D N 0.344 120.916 120.400 0.288 0.000 2.363 310 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 310 D C 1.327 177.660 176.300 0.054 0.000 0.994 310 D CA 0.194 54.311 54.000 0.194 0.000 0.890 310 D CB 0.009 40.979 40.800 0.284 0.000 0.906 310 D HN 0.293 nan 8.370 nan 0.000 0.530 311 M N 1.531 121.054 119.600 -0.129 0.000 2.233 311 M HA 0.229 4.709 4.480 -0.000 0.000 0.350 311 M C -2.046 174.221 176.300 -0.055 0.000 1.176 311 M CA -1.646 53.565 55.300 -0.148 0.000 1.150 311 M CB 0.613 33.046 32.600 -0.278 0.000 1.530 311 M HN -0.259 nan 8.290 nan 0.000 0.459 312 P HA -0.045 nan 4.420 nan 0.000 0.269 312 P C -0.049 177.246 177.300 -0.008 0.000 1.217 312 P CA -0.101 62.995 63.100 -0.008 0.000 0.783 312 P CB 0.552 32.251 31.700 -0.002 0.000 0.898 313 Q N 1.793 121.595 119.800 0.003 0.000 2.119 313 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 313 Q C 2.322 178.328 176.000 0.009 0.000 0.972 313 Q CA 2.345 58.153 55.803 0.008 0.000 0.847 313 Q CB -0.694 28.052 28.738 0.012 0.000 0.903 313 Q HN 0.577 nan 8.270 nan 0.000 0.433 314 K N 1.241 121.646 120.400 0.008 0.000 2.103 314 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 314 K C 1.651 178.257 176.600 0.010 0.000 1.048 314 K CA 1.763 58.056 56.287 0.010 0.000 0.930 314 K CB -0.596 31.909 32.500 0.008 0.000 0.716 314 K HN 0.465 nan 8.250 nan 0.000 0.444 315 E N -0.264 119.937 120.200 0.001 0.000 2.072 315 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 315 E C 2.384 178.985 176.600 0.001 0.000 0.982 315 E CA 0.507 56.904 56.400 -0.004 0.000 0.803 315 E CB 0.036 29.722 29.700 -0.023 0.000 0.755 315 E HN 0.585 nan 8.360 nan 0.000 0.453 316 R N 0.529 121.030 120.500 0.000 0.000 2.091 316 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 316 R C 2.385 178.715 176.300 0.051 0.000 1.136 316 R CA 2.032 58.145 56.100 0.022 0.000 0.959 316 R CB -0.274 30.039 30.300 0.022 0.000 0.856 316 R HN 0.380 nan 8.270 nan 0.000 0.437 317 E N 0.050 120.274 120.200 0.041 0.000 2.152 317 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 317 E C 1.893 178.528 176.600 0.058 0.000 0.983 317 E CA 1.190 57.620 56.400 0.051 0.000 0.818 317 E CB -0.181 29.540 29.700 0.035 0.000 0.758 317 E HN 0.104 nan 8.360 nan 0.000 0.467 318 S N 0.718 116.445 115.700 0.044 0.000 2.368 318 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 318 S C 2.000 176.637 174.600 0.062 0.000 1.030 318 S CA 0.914 59.142 58.200 0.045 0.000 0.999 318 S CB -0.184 63.034 63.200 0.029 0.000 0.844 318 S HN 0.210 nan 8.310 nan 0.000 0.459 319 I N 1.806 122.412 120.570 0.060 0.000 2.226 319 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 319 I C 2.463 178.665 176.117 0.142 0.000 1.100 319 I CA 1.203 62.545 61.300 0.069 0.000 1.374 319 I CB -1.260 36.756 38.000 0.026 0.000 1.057 319 I HN 0.393 nan 8.210 nan 0.000 0.413 320 M N 0.479 120.181 119.600 0.169 0.000 2.080 320 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 320 M C 2.214 178.644 176.300 0.217 0.000 1.068 320 M CA 1.603 57.052 55.300 0.248 0.000 1.109 320 M CB -1.065 31.653 32.600 0.196 0.000 1.342 320 M HN 0.214 nan 8.290 nan 0.000 0.405 321 K N -0.021 120.463 120.400 0.139 0.000 2.032 321 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 321 K C 1.930 178.594 176.600 0.106 0.000 1.048 321 K CA 1.463 57.812 56.287 0.104 0.000 0.927 321 K CB -0.193 32.348 32.500 0.069 0.000 0.712 321 K HN 0.454 nan 8.250 nan 0.000 0.441 322 E N -0.201 120.068 120.200 0.114 0.000 2.077 322 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 322 E C 1.903 178.593 176.600 0.149 0.000 0.989 322 E CA 1.078 57.543 56.400 0.108 0.000 0.800 322 E CB -0.137 29.623 29.700 0.101 0.000 0.746 322 E HN 0.191 nan 8.360 nan 0.000 0.452 323 F N 1.659 121.629 119.950 0.033 0.000 2.113 323 F HA -0.081 4.446 4.527 -0.000 0.000 0.297 323 F C 2.275 178.109 175.800 0.057 0.000 1.103 323 F CA 1.305 59.320 58.000 0.025 0.000 1.248 323 F CB -0.010 38.999 39.000 0.015 0.000 0.999 323 F HN -0.197 nan 8.300 nan 0.000 0.475 324 R N -0.197 120.372 120.500 0.115 0.000 2.091 324 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 324 R C 2.316 178.589 176.300 -0.045 0.000 1.136 324 R CA 1.771 57.888 56.100 0.028 0.000 0.959 324 R CB -0.771 29.586 30.300 0.095 0.000 0.856 324 R HN 0.418 nan 8.270 nan 0.000 0.437 325 S N -1.056 114.632 115.700 -0.019 0.000 2.527 325 S HA 0.075 4.545 4.470 -0.000 0.000 0.222 325 S C 1.416 175.979 174.600 -0.061 0.000 0.985 325 S CA 0.488 58.670 58.200 -0.030 0.000 0.921 325 S CB 0.573 63.772 63.200 -0.001 0.000 0.772 325 S HN 0.528 nan 8.310 nan 0.000 0.529 326 G N 0.739 109.474 108.800 -0.108 0.000 2.143 326 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.248 326 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.248 326 G C 0.898 175.767 174.900 -0.051 0.000 0.991 326 G CA 0.226 45.251 45.100 -0.125 0.000 0.689 326 G HN 1.096 nan 8.290 nan 0.000 0.522 327 A N -0.472 122.340 122.820 -0.013 0.000 1.898 327 A HA 0.497 4.817 4.320 -0.000 0.000 0.216 327 A C 1.718 179.325 177.584 0.039 0.000 1.181 327 A CA 2.172 54.218 52.037 0.015 0.000 0.620 327 A CB -0.129 18.887 19.000 0.026 0.000 0.819 327 A HN 1.591 nan 8.150 nan 0.000 0.442 328 S N -2.059 113.685 115.700 0.073 0.000 2.525 328 S HA 0.579 5.049 4.470 -0.000 0.000 0.290 328 S C 0.558 175.252 174.600 0.158 0.000 1.152 328 S CA -0.543 57.738 58.200 0.135 0.000 1.072 328 S CB 1.459 64.775 63.200 0.194 0.000 1.027 328 S HN 0.437 nan 8.310 nan 0.000 0.500 329 R N 2.696 123.291 120.500 0.158 0.000 2.412 329 R HA 0.430 4.770 4.340 -0.000 0.000 0.212 329 R C -1.041 175.375 176.300 0.193 0.000 0.878 329 R CA 0.324 56.477 56.100 0.089 0.000 1.022 329 R CB 0.674 30.977 30.300 0.005 0.000 1.265 329 R HN 0.496 nan 8.270 nan 0.000 0.620 330 V N 2.342 122.352 119.914 0.160 0.000 2.447 330 V HA 0.373 4.493 4.120 -0.000 0.000 0.292 330 V C -1.355 174.661 176.094 -0.129 0.000 1.021 330 V CA -0.870 61.451 62.300 0.034 0.000 0.850 330 V CB 1.581 33.407 31.823 0.004 0.000 1.005 330 V HN 0.063 nan 8.190 nan 0.000 0.426 331 L N 6.822 127.791 121.223 -0.422 0.000 2.296 331 L HA 0.672 5.012 4.340 -0.000 0.000 0.286 331 L C -0.508 176.021 176.870 -0.567 0.000 1.023 331 L CA 0.132 54.532 54.840 -0.732 0.000 0.812 331 L CB 1.246 42.331 42.059 -1.623 0.000 1.223 331 L HN 0.542 nan 8.230 nan 0.000 0.421 332 I N 4.440 124.774 120.570 -0.393 0.000 2.331 332 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 332 I C 0.230 176.172 176.117 -0.291 0.000 0.998 332 I CA 0.015 61.131 61.300 -0.306 0.000 1.267 332 I CB 1.479 39.374 38.000 -0.176 0.000 1.386 332 I HN 0.669 nan 8.210 nan 0.000 0.476 333 S N 3.066 118.588 115.700 -0.297 0.000 2.656 333 S HA 0.616 5.086 4.470 -0.000 0.000 0.273 333 S C -0.302 174.324 174.600 0.043 0.000 1.168 333 S CA -0.552 57.562 58.200 -0.145 0.000 0.817 333 S CB 1.706 64.755 63.200 -0.252 0.000 1.146 333 S HN 0.726 nan 8.310 nan 0.000 0.475 334 T N -0.318 114.354 114.554 0.197 0.000 2.852 334 T HA 0.411 4.761 4.350 -0.000 0.000 0.281 334 T C 0.338 175.314 174.700 0.460 0.000 0.993 334 T CA -0.352 61.922 62.100 0.290 0.000 0.933 334 T CB -0.051 68.944 68.868 0.211 0.000 1.187 334 T HN 0.489 nan 8.240 nan 0.000 0.559 335 D N -0.131 120.476 120.400 0.344 0.000 2.384 335 D HA -0.062 4.578 4.640 -0.000 0.000 0.222 335 D C 1.938 178.388 176.300 0.250 0.000 0.976 335 D CA 0.285 54.444 54.000 0.265 0.000 0.915 335 D CB -0.273 40.598 40.800 0.118 0.000 0.896 335 D HN 0.328 nan 8.370 nan 0.000 0.523 336 V N -0.764 119.306 119.914 0.259 0.000 2.660 336 V HA -0.211 3.909 4.120 -0.000 0.000 0.257 336 V C 1.229 177.459 176.094 0.227 0.000 1.088 336 V CA 1.351 63.779 62.300 0.214 0.000 1.106 336 V CB -0.275 31.674 31.823 0.209 0.000 0.686 336 V HN 0.329 nan 8.190 nan 0.000 0.481 337 W N -1.423 120.009 121.300 0.221 0.000 3.239 337 W HA 0.462 5.122 4.660 -0.001 0.000 0.348 337 W C 1.876 178.624 176.519 0.381 0.000 1.183 337 W CA 0.361 57.845 57.345 0.232 0.000 1.819 337 W CB 0.145 29.661 29.460 0.094 0.000 1.091 337 W HN 0.210 nan 8.180 nan 0.000 0.629 338 A N 0.128 123.207 122.820 0.432 0.000 1.970 338 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 338 A C 1.182 178.850 177.584 0.140 0.000 1.170 338 A CA 0.765 52.931 52.037 0.214 0.000 0.645 338 A CB -0.071 18.914 19.000 -0.026 0.000 0.816 338 A HN 0.102 nan 8.150 nan 0.000 0.447 339 R N -2.265 118.259 120.500 0.041 0.000 2.494 339 R HA 0.476 4.816 4.340 -0.000 0.000 0.305 339 R C 0.942 177.217 176.300 -0.041 0.000 0.959 339 R CA 0.230 56.317 56.100 -0.021 0.000 0.864 339 R CB 1.412 31.614 30.300 -0.163 0.000 1.159 339 R HN 0.479 nan 8.270 nan 0.000 0.446 340 G N 2.289 111.101 108.800 0.020 0.000 2.458 340 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.237 340 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.237 340 G C 0.231 175.092 174.900 -0.064 0.000 1.113 340 G CA -0.174 44.923 45.100 -0.005 0.000 0.655 340 G HN 0.425 nan 8.290 nan 0.000 0.513 341 L N 1.394 122.493 121.223 -0.208 0.000 2.490 341 L HA 0.436 4.776 4.340 -0.000 0.000 0.274 341 L C 0.042 176.832 176.870 -0.134 0.000 1.201 341 L CA 0.198 54.825 54.840 -0.354 0.000 0.869 341 L CB 0.736 42.179 42.059 -1.026 0.000 1.123 341 L HN 0.313 nan 8.230 nan 0.000 0.484 342 D N 2.793 123.179 120.400 -0.023 0.000 2.454 342 D HA 0.393 5.033 4.640 -0.000 0.000 0.247 342 D C -1.082 175.305 176.300 0.144 0.000 1.129 342 D CA -0.270 53.782 54.000 0.086 0.000 0.877 342 D CB 1.284 42.127 40.800 0.071 0.000 1.082 342 D HN 0.104 nan 8.370 nan 0.000 0.537 343 V N 6.735 126.783 119.914 0.224 0.000 2.327 343 V HA 0.275 4.395 4.120 -0.000 0.000 0.272 343 V C -1.586 174.565 176.094 0.095 0.000 1.019 343 V CA -1.285 61.113 62.300 0.163 0.000 0.814 343 V CB 1.375 33.328 31.823 0.217 0.000 1.040 343 V HN 0.492 nan 8.190 nan 0.000 0.440 344 P HA -0.143 nan 4.420 nan 0.000 0.222 344 P C 1.400 178.712 177.300 0.019 0.000 1.142 344 P CA 0.944 64.074 63.100 0.050 0.000 0.788 344 P CB 0.256 31.978 31.700 0.037 0.000 0.767 345 Q N -0.940 118.845 119.800 -0.026 0.000 2.472 345 Q HA 0.036 4.376 4.340 -0.000 0.000 0.208 345 Q C 0.332 176.300 176.000 -0.054 0.000 0.958 345 Q CA 0.305 56.074 55.803 -0.057 0.000 0.932 345 Q CB -0.414 28.258 28.738 -0.111 0.000 1.007 345 Q HN 0.172 nan 8.270 nan 0.000 0.508 346 V N 2.514 122.420 119.914 -0.013 0.000 2.421 346 V HA -0.006 4.113 4.120 -0.000 0.000 0.271 346 V C 1.223 177.347 176.094 0.051 0.000 1.031 346 V CA 0.789 63.114 62.300 0.041 0.000 1.032 346 V CB 0.788 32.703 31.823 0.154 0.000 1.009 346 V HN 0.275 nan 8.190 nan 0.000 0.477 347 S N 4.803 120.523 115.700 0.032 0.000 2.603 347 S HA 0.355 4.825 4.470 -0.000 0.000 0.232 347 S C -0.326 174.299 174.600 0.043 0.000 1.016 347 S CA -0.222 57.999 58.200 0.035 0.000 0.976 347 S CB 0.308 63.520 63.200 0.020 0.000 0.921 347 S HN 0.461 nan 8.310 nan 0.000 0.516 348 L N 1.954 123.203 121.223 0.044 0.000 2.464 348 L HA 0.685 5.025 4.340 -0.000 0.000 0.266 348 L C -1.858 175.040 176.870 0.045 0.000 0.965 348 L CA -0.665 54.202 54.840 0.045 0.000 0.833 348 L CB 1.874 43.949 42.059 0.027 0.000 1.296 348 L HN 0.136 nan 8.230 nan 0.000 0.405 349 I N 5.742 126.346 120.570 0.057 0.000 2.545 349 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 349 I C -0.744 175.399 176.117 0.044 0.000 1.040 349 I CA -0.529 60.815 61.300 0.072 0.000 1.068 349 I CB 2.092 40.167 38.000 0.126 0.000 1.251 349 I HN 0.421 nan 8.210 nan 0.000 0.424 350 I N 4.532 125.110 120.570 0.013 0.000 2.410 350 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 350 I C -0.113 176.000 176.117 -0.006 0.000 1.009 350 I CA -0.544 60.693 61.300 -0.104 0.000 1.111 350 I CB 1.393 39.257 38.000 -0.226 0.000 1.262 350 I HN 0.502 nan 8.210 nan 0.000 0.443 351 N N 5.257 123.946 118.700 -0.020 0.000 2.555 351 N HA 0.109 4.848 4.740 -0.000 0.000 0.244 351 N C 0.781 176.289 175.510 -0.003 0.000 1.114 351 N CA -0.262 52.841 53.050 0.089 0.000 0.963 351 N CB 0.632 39.199 38.487 0.133 0.000 1.276 351 N HN 0.503 nan 8.380 nan 0.000 0.510 352 Y N 1.317 121.575 120.300 -0.069 0.000 2.314 352 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 352 Y C -0.017 175.994 175.900 0.185 0.000 1.129 352 Y CA 0.918 59.022 58.100 0.007 0.000 1.201 352 Y CB 0.464 38.984 38.460 0.101 0.000 0.999 352 Y HN 0.378 nan 8.280 nan 0.000 0.541 353 D N -0.131 120.465 120.400 0.327 0.000 2.340 353 D HA 0.301 4.941 4.640 -0.000 0.000 0.240 353 D C -0.902 175.504 176.300 0.177 0.000 1.001 353 D CA -0.447 53.691 54.000 0.231 0.000 0.888 353 D CB 1.980 42.916 40.800 0.227 0.000 1.310 353 D HN 0.015 nan 8.370 nan 0.000 0.474 354 L N 2.451 123.757 121.223 0.138 0.000 2.397 354 L HA 0.254 4.594 4.340 -0.000 0.000 0.271 354 L C -1.862 175.074 176.870 0.109 0.000 1.148 354 L CA -1.444 53.473 54.840 0.128 0.000 0.825 354 L CB 0.568 42.682 42.059 0.092 0.000 1.117 354 L HN 0.103 nan 8.230 nan 0.000 0.456 355 P HA 0.023 nan 4.420 nan 0.000 0.269 355 P C -0.548 176.793 177.300 0.068 0.000 1.215 355 P CA -0.053 63.095 63.100 0.080 0.000 0.780 355 P CB 0.583 32.336 31.700 0.087 0.000 0.898 356 N N 0.511 119.241 118.700 0.050 0.000 2.521 356 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 356 N C 0.316 175.842 175.510 0.027 0.000 1.146 356 N CA 0.123 53.193 53.050 0.034 0.000 0.893 356 N CB -0.196 38.307 38.487 0.027 0.000 0.975 356 N HN 0.574 nan 8.380 nan 0.000 0.451 357 N N -1.685 117.042 118.700 0.045 0.000 2.934 357 N HA 0.233 4.973 4.740 -0.000 0.000 0.253 357 N C -0.207 175.356 175.510 0.088 0.000 1.466 357 N CA -0.867 52.206 53.050 0.038 0.000 0.858 357 N CB 0.941 39.449 38.487 0.035 0.000 1.459 357 N HN -0.300 nan 8.380 nan 0.000 0.532 358 R N -0.612 119.927 120.500 0.065 0.000 2.148 358 R HA 0.025 4.365 4.340 -0.000 0.000 0.223 358 R C 0.553 177.061 176.300 0.345 0.000 1.088 358 R CA 1.157 57.357 56.100 0.166 0.000 0.985 358 R CB -0.181 30.087 30.300 -0.054 0.000 0.880 358 R HN 0.616 nan 8.270 nan 0.000 0.451 359 E N 1.090 121.449 120.200 0.265 0.000 2.028 359 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 359 E C 1.919 178.714 176.600 0.325 0.000 0.988 359 E CA 0.906 57.493 56.400 0.312 0.000 0.799 359 E CB -0.218 29.644 29.700 0.269 0.000 0.755 359 E HN 0.181 nan 8.360 nan 0.000 0.447 360 L N -0.048 121.313 121.223 0.230 0.000 2.129 360 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 360 L C 2.292 179.217 176.870 0.091 0.000 1.087 360 L CA 1.259 56.187 54.840 0.147 0.000 0.757 360 L CB -0.420 41.675 42.059 0.059 0.000 0.896 360 L HN 0.246 nan 8.230 nan 0.000 0.434 361 Y N 0.527 120.852 120.300 0.041 0.000 2.145 361 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 361 Y C 2.493 178.361 175.900 -0.053 0.000 1.145 361 Y CA 1.521 59.623 58.100 0.003 0.000 1.148 361 Y CB 0.008 38.510 38.460 0.070 0.000 0.981 361 Y HN -0.025 nan 8.280 nan 0.000 0.507 362 I N -0.156 120.380 120.570 -0.057 0.000 2.179 362 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 362 I C 2.412 178.347 176.117 -0.303 0.000 1.088 362 I CA 1.774 62.909 61.300 -0.275 0.000 1.357 362 I CB -1.369 36.427 38.000 -0.339 0.000 1.051 362 I HN 0.416 nan 8.210 nan 0.000 0.409 363 H N 0.722 119.729 119.070 -0.106 0.000 2.299 363 H HA -0.046 4.510 4.556 -0.000 0.000 0.302 363 H C 2.461 177.726 175.328 -0.104 0.000 1.078 363 H CA 1.216 57.219 56.048 -0.075 0.000 1.323 363 H CB -0.086 29.653 29.762 -0.039 0.000 1.381 363 H HN 0.299 nan 8.280 nan 0.000 0.498 364 R N 0.666 121.093 120.500 -0.122 0.000 2.097 364 R HA -0.136 4.203 4.340 -0.000 0.000 0.236 364 R C 2.668 178.929 176.300 -0.065 0.000 1.135 364 R CA 1.930 57.864 56.100 -0.277 0.000 0.934 364 R CB -0.540 29.362 30.300 -0.662 0.000 0.846 364 R HN 0.402 nan 8.270 nan 0.000 0.431 365 I N -2.170 118.256 120.570 -0.240 0.000 2.454 365 I HA -0.017 4.153 4.170 -0.000 0.000 0.254 365 I C 1.895 177.973 176.117 -0.064 0.000 1.156 365 I CA 1.806 62.995 61.300 -0.184 0.000 1.433 365 I CB -0.567 37.203 38.000 -0.383 0.000 1.082 365 I HN 0.058 nan 8.210 nan 0.000 0.432 366 G N 0.867 109.630 108.800 -0.061 0.000 2.848 366 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.208 366 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.208 366 G C 1.484 176.437 174.900 0.089 0.000 1.152 366 G CA -0.182 44.912 45.100 -0.010 0.000 0.789 366 G HN 0.179 nan 8.290 nan 0.000 0.531 367 R N 1.079 121.684 120.500 0.175 0.000 2.148 367 R HA 0.003 4.343 4.340 -0.000 0.000 0.227 367 R C 1.920 178.356 176.300 0.226 0.000 1.103 367 R CA 0.736 57.010 56.100 0.290 0.000 0.983 367 R CB -0.723 29.871 30.300 0.491 0.000 0.874 367 R HN 0.514 nan 8.270 nan 0.000 0.451 368 S N -1.756 114.033 115.700 0.148 0.000 2.713 368 S HA 0.494 4.964 4.470 -0.000 0.000 0.277 368 S C 0.902 175.541 174.600 0.066 0.000 1.168 368 S CA -0.015 58.246 58.200 0.101 0.000 0.994 368 S CB 1.621 64.866 63.200 0.075 0.000 1.054 368 S HN 0.392 nan 8.310 nan 0.000 0.555 369 G N 0.992 109.822 108.800 0.049 0.000 2.273 369 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.280 369 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.280 369 G C -0.062 174.861 174.900 0.038 0.000 1.047 369 G CA -0.135 44.982 45.100 0.028 0.000 0.869 369 G HN 0.687 nan 8.290 nan 0.000 0.502 370 R N -0.873 119.669 120.500 0.071 0.000 2.489 370 R HA 0.232 4.572 4.340 -0.000 0.000 0.287 370 R C 0.761 177.147 176.300 0.144 0.000 1.053 370 R CA -0.735 55.427 56.100 0.104 0.000 1.036 370 R CB -0.292 30.078 30.300 0.117 0.000 0.966 370 R HN 0.646 nan 8.270 nan 0.000 0.432 371 Y N 1.032 121.329 120.300 -0.006 0.000 3.001 371 Y HA -0.338 4.212 4.550 -0.000 0.000 0.207 371 Y C 1.129 177.018 175.900 -0.019 0.000 1.231 371 Y CA 1.831 59.917 58.100 -0.024 0.000 1.024 371 Y CB -1.228 37.213 38.460 -0.033 0.000 1.267 371 Y HN 1.063 nan 8.280 nan 0.000 0.501 372 G N 0.507 109.231 108.800 -0.127 0.000 2.176 372 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.253 372 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.253 372 G C 0.594 175.473 174.900 -0.035 0.000 0.979 372 G CA 0.048 45.075 45.100 -0.122 0.000 0.641 372 G HN 0.603 nan 8.290 nan 0.000 0.530 373 R N 0.601 121.106 120.500 0.009 0.000 2.694 373 R HA 0.370 4.710 4.340 -0.000 0.000 0.268 373 R C 0.609 176.915 176.300 0.010 0.000 1.061 373 R CA -0.019 56.094 56.100 0.021 0.000 1.133 373 R CB 0.384 30.708 30.300 0.040 0.000 1.020 373 R HN 0.238 nan 8.270 nan 0.000 0.475 374 K N 0.832 121.240 120.400 0.014 0.000 2.368 374 K HA 0.180 4.500 4.320 -0.000 0.000 0.282 374 K C 0.180 176.794 176.600 0.025 0.000 1.035 374 K CA -0.017 56.281 56.287 0.017 0.000 0.973 374 K CB 1.185 33.699 32.500 0.022 0.000 0.957 374 K HN 0.695 nan 8.250 nan 0.000 0.474 375 G N 0.735 109.550 108.800 0.024 0.000 2.798 375 G HA2 0.627 4.587 3.960 -0.000 0.000 0.286 375 G HA3 0.627 4.587 3.960 -0.000 0.000 0.286 375 G C -1.487 173.440 174.900 0.045 0.000 1.389 375 G CA -0.535 44.585 45.100 0.034 0.000 0.894 375 G HN 0.356 nan 8.290 nan 0.000 0.488 376 V N -0.130 119.821 119.914 0.062 0.000 2.668 376 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 376 V C -0.198 175.947 176.094 0.084 0.000 1.071 376 V CA -0.627 61.735 62.300 0.103 0.000 0.894 376 V CB 1.481 33.418 31.823 0.190 0.000 1.008 376 V HN 1.309 nan 8.190 nan 0.000 0.425 377 A N 6.156 129.008 122.820 0.054 0.000 2.318 377 A HA 0.942 5.262 4.320 -0.000 0.000 0.317 377 A C -0.930 176.739 177.584 0.140 0.000 1.159 377 A CA -0.467 51.606 52.037 0.058 0.000 0.799 377 A CB 0.866 19.852 19.000 -0.023 0.000 1.194 377 A HN 0.762 nan 8.150 nan 0.000 0.479 378 I N 2.963 123.629 120.570 0.159 0.000 2.418 378 I HA 0.280 4.449 4.170 -0.000 0.000 0.287 378 I C -0.705 175.500 176.117 0.147 0.000 1.008 378 I CA -0.661 60.780 61.300 0.236 0.000 1.104 378 I CB 1.922 40.082 38.000 0.267 0.000 1.264 378 I HN 0.578 nan 8.210 nan 0.000 0.438 379 N N 6.153 125.024 118.700 0.285 0.000 2.419 379 N HA 0.401 5.141 4.740 -0.000 0.000 0.277 379 N C -1.147 174.632 175.510 0.448 0.000 1.006 379 N CA -0.479 52.735 53.050 0.273 0.000 0.923 379 N CB 1.729 40.413 38.487 0.329 0.000 1.140 379 N HN 0.242 nan 8.380 nan 0.000 0.488 380 F N 1.588 121.626 119.950 0.147 0.000 2.411 380 F HA 0.290 4.817 4.527 -0.000 0.000 0.350 380 F C 0.739 176.574 175.800 0.059 0.000 1.114 380 F CA -1.307 56.740 58.000 0.078 0.000 1.135 380 F CB 0.639 39.598 39.000 -0.070 0.000 1.120 380 F HN 0.065 nan 8.300 nan 0.000 0.495 381 V N 1.084 121.142 119.914 0.239 0.000 2.638 381 V HA 0.593 4.713 4.120 -0.000 0.000 0.306 381 V C -0.774 175.348 176.094 0.047 0.000 1.052 381 V CA -1.215 61.144 62.300 0.099 0.000 0.885 381 V CB 1.793 33.621 31.823 0.008 0.000 0.999 381 V HN 0.707 nan 8.190 nan 0.000 0.424 382 K N 4.189 124.593 120.400 0.006 0.000 2.183 382 K HA 0.480 4.800 4.320 -0.000 0.000 0.274 382 K C 0.832 177.403 176.600 -0.048 0.000 1.009 382 K CA -0.157 56.109 56.287 -0.035 0.000 0.888 382 K CB 0.777 33.243 32.500 -0.057 0.000 1.078 382 K HN 0.970 nan 8.250 nan 0.000 0.459 383 N N 2.478 121.145 118.700 -0.056 0.000 1.320 383 N HA -0.319 4.421 4.740 -0.000 0.000 0.139 383 N C 0.192 175.666 175.510 -0.060 0.000 0.550 383 N CA 2.315 55.331 53.050 -0.057 0.000 1.036 383 N CB -1.036 37.411 38.487 -0.066 0.000 1.344 383 N HN 0.774 nan 8.380 nan 0.000 0.468 384 D N 0.681 121.048 120.400 -0.056 0.000 2.347 384 D HA 0.010 4.650 4.640 -0.000 0.000 0.215 384 D C 0.686 176.948 176.300 -0.063 0.000 0.976 384 D CA 0.472 54.438 54.000 -0.057 0.000 0.884 384 D CB -0.471 40.301 40.800 -0.047 0.000 0.915 384 D HN 0.384 nan 8.370 nan 0.000 0.526 385 D N 0.359 120.724 120.400 -0.059 0.000 2.309 385 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 385 D C 1.949 178.193 176.300 -0.093 0.000 0.968 385 D CA 0.081 54.047 54.000 -0.057 0.000 0.882 385 D CB -0.078 40.706 40.800 -0.028 0.000 0.918 385 D HN 0.201 nan 8.370 nan 0.000 0.503 386 I N 1.286 121.773 120.570 -0.138 0.000 2.194 386 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 386 I C 1.954 177.962 176.117 -0.182 0.000 1.093 386 I CA 1.442 62.599 61.300 -0.238 0.000 1.355 386 I CB -0.044 37.777 38.000 -0.299 0.000 1.046 386 I HN -0.137 nan 8.210 nan 0.000 0.413 387 R N 0.041 120.468 120.500 -0.122 0.000 2.091 387 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 387 R C 2.334 178.580 176.300 -0.089 0.000 1.136 387 R CA 2.029 58.073 56.100 -0.093 0.000 0.959 387 R CB -0.565 29.692 30.300 -0.070 0.000 0.856 387 R HN 0.392 nan 8.270 nan 0.000 0.437 388 I N 0.299 120.817 120.570 -0.086 0.000 2.226 388 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 388 I C 2.190 178.243 176.117 -0.106 0.000 1.100 388 I CA 0.905 62.155 61.300 -0.083 0.000 1.374 388 I CB -0.160 37.803 38.000 -0.062 0.000 1.057 388 I HN 0.136 nan 8.210 nan 0.000 0.413 389 L N 0.399 121.549 121.223 -0.122 0.000 2.109 389 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 389 L C 2.538 179.327 176.870 -0.136 0.000 1.086 389 L CA 1.643 56.392 54.840 -0.151 0.000 0.760 389 L CB -0.594 41.378 42.059 -0.144 0.000 0.910 389 L HN 0.059 nan 8.230 nan 0.000 0.437 390 R N -0.046 120.384 120.500 -0.116 0.000 2.092 390 R HA -0.105 4.234 4.340 -0.000 0.000 0.231 390 R C 1.856 178.124 176.300 -0.054 0.000 1.119 390 R CA 1.270 57.327 56.100 -0.072 0.000 0.970 390 R CB -0.982 29.276 30.300 -0.069 0.000 0.864 390 R HN 0.423 nan 8.270 nan 0.000 0.440 391 D N 0.822 121.179 120.400 -0.071 0.000 2.104 391 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 391 D C 2.040 178.301 176.300 -0.065 0.000 0.994 391 D CA 1.004 54.963 54.000 -0.068 0.000 0.830 391 D CB -0.295 40.451 40.800 -0.091 0.000 0.959 391 D HN 0.174 nan 8.370 nan 0.000 0.452 392 I N 0.939 121.450 120.570 -0.097 0.000 2.208 392 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 392 I C 2.475 178.617 176.117 0.042 0.000 1.097 392 I CA 1.229 62.487 61.300 -0.070 0.000 1.363 392 I CB -0.197 37.653 38.000 -0.249 0.000 1.051 392 I HN 0.058 nan 8.210 nan 0.000 0.413 393 E N 0.653 120.851 120.200 -0.004 0.000 2.077 393 E HA -0.316 4.034 4.350 -0.000 0.000 0.193 393 E C 2.225 178.869 176.600 0.074 0.000 0.989 393 E CA 1.459 57.891 56.400 0.053 0.000 0.800 393 E CB -0.087 29.634 29.700 0.034 0.000 0.746 393 E HN 0.504 nan 8.360 nan 0.000 0.452 394 Q N -0.670 119.155 119.800 0.042 0.000 2.079 394 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 394 Q C 2.059 178.078 176.000 0.032 0.000 0.974 394 Q CA 1.428 57.251 55.803 0.034 0.000 0.840 394 Q CB -0.246 28.504 28.738 0.020 0.000 0.898 394 Q HN 0.395 nan 8.270 nan 0.000 0.430 395 Y N -0.132 120.079 120.300 -0.147 0.000 2.165 395 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 395 Y C 1.039 176.766 175.900 -0.289 0.000 1.155 395 Y CA 1.742 59.674 58.100 -0.279 0.000 1.164 395 Y CB -0.194 37.984 38.460 -0.470 0.000 0.978 395 Y HN 0.200 nan 8.280 nan 0.000 0.513 396 Y N -0.180 120.116 120.300 -0.007 0.000 2.466 396 Y HA 0.231 4.781 4.550 -0.000 0.000 0.272 396 Y C 1.309 177.177 175.900 -0.054 0.000 1.169 396 Y CA 0.078 58.135 58.100 -0.071 0.000 1.285 396 Y CB -0.398 38.086 38.460 0.040 0.000 1.078 396 Y HN -0.085 nan 8.280 nan 0.000 0.523 397 S N 0.523 116.262 115.700 0.066 0.000 3.559 397 S HA -0.207 4.263 4.470 -0.000 0.000 0.369 397 S C 0.516 175.156 174.600 0.067 0.000 0.987 397 S CA 1.202 59.429 58.200 0.045 0.000 1.187 397 S CB -1.222 61.985 63.200 0.012 0.000 0.914 397 S HN 0.588 nan 8.310 nan 0.000 0.480 398 T N 0.200 114.810 114.554 0.094 0.000 2.841 398 T HA 0.609 4.959 4.350 -0.000 0.000 0.276 398 T C -1.037 173.699 174.700 0.060 0.000 1.003 398 T CA -0.548 61.598 62.100 0.076 0.000 0.995 398 T CB 1.122 70.051 68.868 0.100 0.000 1.260 398 T HN 0.306 nan 8.240 nan 0.000 0.581 399 Q N 1.189 121.015 119.800 0.043 0.000 2.321 399 Q HA 0.557 4.897 4.340 -0.000 0.000 0.270 399 Q C -1.191 174.830 176.000 0.034 0.000 1.032 399 Q CA -0.489 55.341 55.803 0.044 0.000 0.784 399 Q CB 2.129 30.887 28.738 0.033 0.000 1.264 399 Q HN 0.560 nan 8.270 nan 0.000 0.448 400 I N 2.002 122.627 120.570 0.092 0.000 2.542 400 I HA 0.355 4.525 4.170 -0.000 0.000 0.278 400 I C -0.734 175.556 176.117 0.289 0.000 1.069 400 I CA -0.376 61.009 61.300 0.142 0.000 1.100 400 I CB 1.131 39.245 38.000 0.189 0.000 1.204 400 I HN 0.458 nan 8.210 nan 0.000 0.470 401 D N 3.550 124.058 120.400 0.181 0.000 2.666 401 D HA 0.350 4.989 4.640 -0.000 0.000 0.252 401 D C -0.295 175.799 176.300 -0.344 0.000 1.143 401 D CA -0.671 53.380 54.000 0.086 0.000 1.096 401 D CB 1.215 42.081 40.800 0.111 0.000 1.260 401 D HN 0.312 nan 8.370 nan 0.000 0.633 402 E N 0.637 120.510 120.200 -0.546 0.000 2.414 402 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 402 E C 0.026 176.467 176.600 -0.265 0.000 1.000 402 E CA 0.197 56.205 56.400 -0.652 0.000 0.914 402 E CB 0.456 29.937 29.700 -0.365 0.000 0.948 402 E HN 0.211 nan 8.360 nan 0.000 0.444 403 M N 5.626 125.067 119.600 -0.265 0.000 2.260 403 M HA 0.072 4.552 4.480 -0.000 0.000 0.348 403 M C -1.993 174.077 176.300 -0.384 0.000 1.342 403 M CA -1.063 53.996 55.300 -0.402 0.000 1.040 403 M CB 0.496 32.969 32.600 -0.212 0.000 1.810 403 M HN 0.340 nan 8.290 nan 0.000 0.453 404 P HA 0.163 nan 4.420 nan 0.000 0.278 404 P C 0.039 177.206 177.300 -0.222 0.000 1.266 404 P CA -0.366 62.556 63.100 -0.296 0.000 0.807 404 P CB 0.744 32.269 31.700 -0.292 0.000 1.094 405 M N 0.335 119.851 119.600 -0.140 0.000 2.080 405 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 405 M C 1.265 177.504 176.300 -0.100 0.000 1.068 405 M CA 1.696 56.935 55.300 -0.102 0.000 1.109 405 M CB -0.836 31.722 32.600 -0.070 0.000 1.342 405 M HN 0.411 nan 8.290 nan 0.000 0.405 406 N N 1.503 120.143 118.700 -0.100 0.000 3.254 406 N HA 0.052 4.792 4.740 -0.000 0.000 0.308 406 N C 0.534 175.984 175.510 -0.100 0.000 1.281 406 N CA 0.019 53.021 53.050 -0.080 0.000 1.212 406 N CB 0.235 38.688 38.487 -0.057 0.000 1.478 406 N HN 0.187 nan 8.380 nan 0.000 0.548 407 V N 0.028 119.872 119.914 -0.116 0.000 2.591 407 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 407 V C 2.703 178.768 176.094 -0.048 0.000 1.053 407 V CA 1.173 63.398 62.300 -0.126 0.000 1.068 407 V CB -0.987 30.759 31.823 -0.128 0.000 0.689 407 V HN 0.525 nan 8.190 nan 0.000 0.462 408 A N -0.055 122.745 122.820 -0.033 0.000 1.670 408 A HA -0.515 3.805 4.320 -0.000 0.000 0.312 408 A C 1.900 179.485 177.584 0.001 0.000 3.495 408 A CA 3.296 55.325 52.037 -0.012 0.000 0.917 408 A CB -0.828 18.166 19.000 -0.011 0.000 0.783 408 A HN 0.652 nan 8.150 nan 0.000 0.530 409 D N -5.783 114.623 120.400 0.009 0.000 1.422 409 D HA -0.031 4.609 4.640 -0.000 0.000 0.858 409 D C 1.305 177.619 176.300 0.022 0.000 0.332 409 D CA 1.075 55.079 54.000 0.006 0.000 1.358 409 D CB -0.995 39.799 40.800 -0.009 0.000 1.120 409 D HN 0.916 nan 8.370 nan 0.000 0.376 410 L N 1.918 123.166 121.223 0.042 0.000 2.416 410 L HA 0.637 4.977 4.340 -0.000 0.000 0.216 410 L C 2.313 179.222 176.870 0.065 0.000 1.098 410 L CA 1.374 56.255 54.840 0.070 0.000 0.840 410 L CB -1.759 40.379 42.059 0.132 0.000 0.981 410 L HN 0.303 nan 8.230 nan 0.000 0.462 411 I N 0.000 120.604 120.570 0.057 0.000 2.984 411 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 411 I CA 0.000 61.328 61.300 0.047 0.000 1.566 411 I CB 0.000 38.020 38.000 0.034 0.000 1.214 411 I HN 0.000 nan 8.210 nan 0.000 0.494