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 3e8e_1_B DATA FIRST_RESID 12 DATA SEQUENCE QESVKEFLAK AKEDFLKKWE NPAQNTAHLD QFERIKTLGT GSFGRVMLVK DATA SEQUENCE HMETGNHYAM KILDKQKVVK LKQIEHTLNE KRILQAVNFP FLVKLEFSFK DATA SEQUENCE DNSNLYMVME YVPGGEMFSH LRRIGRFSEP HARFYAAQIV LTFEYLHSLD DATA SEQUENCE LIYRDLKPEN LLIDQQGYIQ VTDFGFAKRV KGRTWXLCGT PEYLAPEIIL DATA SEQUENCE SKGYNKAVDW WALGVLIYEM AAGYPPFFAD QPIQIYEKIV SGKVRFPSHF DATA SEQUENCE SSDLKDLLRN LLQVDLTKRF GNLKNGVNDI KNHKWFATTD WIAIYQRKVE DATA SEQUENCE APFIPKFKGP GDTSNFDDYE EEEIRVXINE KCGKEFSEF 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 12 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 12 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 13 E N 1.430 121.632 120.200 0.004 0.000 2.204 13 E HA -0.012 4.337 4.350 -0.001 0.000 0.194 13 E C 1.765 178.383 176.600 0.029 0.000 0.989 13 E CA 1.392 57.800 56.400 0.014 0.000 0.824 13 E CB 0.028 29.736 29.700 0.014 0.000 0.756 13 E HN 0.174 nan 8.360 nan 0.000 0.477 14 S N -0.852 114.864 115.700 0.026 0.000 2.395 14 S HA -0.068 4.401 4.470 -0.001 0.000 0.225 14 S C 1.869 176.507 174.600 0.063 0.000 1.027 14 S CA 0.645 58.870 58.200 0.040 0.000 0.965 14 S CB 0.005 63.218 63.200 0.020 0.000 0.812 14 S HN 0.083 nan 8.310 nan 0.000 0.482 15 V N 1.797 121.731 119.914 0.033 0.000 2.307 15 V HA -0.097 4.022 4.120 -0.001 0.000 0.245 15 V C 2.435 178.607 176.094 0.129 0.000 1.045 15 V CA 1.949 64.284 62.300 0.057 0.000 1.024 15 V CB -0.605 31.214 31.823 -0.006 0.000 0.651 15 V HN 0.444 nan 8.190 nan 0.000 0.449 16 K N 0.106 120.547 120.400 0.068 0.000 2.063 16 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 16 K C 2.134 178.774 176.600 0.066 0.000 1.048 16 K CA 1.915 58.235 56.287 0.055 0.000 0.928 16 K CB -0.116 32.398 32.500 0.024 0.000 0.713 16 K HN 0.564 nan 8.250 nan 0.000 0.442 17 E N -0.528 119.718 120.200 0.078 0.000 2.072 17 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 17 E C 1.773 178.433 176.600 0.101 0.000 0.985 17 E CA 1.194 57.639 56.400 0.074 0.000 0.801 17 E CB -0.160 29.584 29.700 0.072 0.000 0.750 17 E HN 0.337 nan 8.360 nan 0.000 0.452 18 F N 1.237 121.193 119.950 0.009 0.000 2.134 18 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 18 F C 1.813 177.645 175.800 0.054 0.000 1.097 18 F CA 1.226 59.241 58.000 0.025 0.000 1.264 18 F CB -0.021 38.971 39.000 -0.014 0.000 1.001 18 F HN -0.090 nan 8.300 nan 0.000 0.479 19 L N -0.158 121.113 121.223 0.079 0.000 2.217 19 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 19 L C 2.711 179.519 176.870 -0.103 0.000 1.107 19 L CA 0.774 55.594 54.840 -0.033 0.000 0.783 19 L CB -1.028 41.078 42.059 0.078 0.000 0.919 19 L HN 0.287 nan 8.230 nan 0.000 0.442 20 A N -0.152 122.632 122.820 -0.059 0.000 1.873 20 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 20 A C 2.348 179.890 177.584 -0.069 0.000 1.186 20 A CA 1.183 53.190 52.037 -0.050 0.000 0.616 20 A CB -0.212 18.778 19.000 -0.018 0.000 0.823 20 A HN 0.128 nan 8.150 nan 0.000 0.442 21 K N -0.064 120.279 120.400 -0.096 0.000 2.057 21 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 21 K C 2.285 178.812 176.600 -0.122 0.000 1.049 21 K CA 1.267 57.496 56.287 -0.096 0.000 0.931 21 K CB -0.700 31.741 32.500 -0.098 0.000 0.714 21 K HN 0.435 nan 8.250 nan 0.000 0.440 22 A N 1.627 124.298 122.820 -0.248 0.000 1.908 22 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 22 A C 2.179 179.739 177.584 -0.040 0.000 1.181 22 A CA 1.867 53.807 52.037 -0.163 0.000 0.627 22 A CB -0.373 18.484 19.000 -0.238 0.000 0.818 22 A HN 0.276 nan 8.150 nan 0.000 0.445 23 K N -0.455 119.898 120.400 -0.079 0.000 2.155 23 K HA -0.132 4.188 4.320 -0.001 0.000 0.203 23 K C 1.916 178.561 176.600 0.074 0.000 1.052 23 K CA 1.347 57.621 56.287 -0.021 0.000 0.948 23 K CB -0.113 32.346 32.500 -0.068 0.000 0.728 23 K HN 0.668 nan 8.250 nan 0.000 0.448 24 E N 0.528 120.748 120.200 0.033 0.000 2.031 24 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 24 E C 1.715 178.355 176.600 0.066 0.000 0.994 24 E CA 1.607 58.033 56.400 0.043 0.000 0.800 24 E CB -0.113 29.598 29.700 0.018 0.000 0.752 24 E HN 0.318 nan 8.360 nan 0.000 0.447 25 D N -0.029 120.414 120.400 0.071 0.000 2.144 25 D HA -0.192 4.447 4.640 -0.001 0.000 0.199 25 D C 1.692 178.069 176.300 0.127 0.000 0.984 25 D CA 0.817 54.868 54.000 0.086 0.000 0.834 25 D CB -0.108 40.744 40.800 0.087 0.000 0.955 25 D HN 0.094 nan 8.370 nan 0.000 0.465 26 F N 0.685 120.652 119.950 0.029 0.000 2.075 26 F HA -0.080 4.447 4.527 -0.001 0.000 0.297 26 F C 1.896 177.746 175.800 0.083 0.000 1.113 26 F CA 1.312 59.338 58.000 0.043 0.000 1.218 26 F CB -0.361 38.611 39.000 -0.048 0.000 0.984 26 F HN -0.019 nan 8.300 nan 0.000 0.472 27 L N 0.192 121.431 121.223 0.027 0.000 2.083 27 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 27 L C 2.497 179.367 176.870 -0.001 0.000 1.083 27 L CA 1.512 56.340 54.840 -0.021 0.000 0.752 27 L CB -0.706 41.403 42.059 0.085 0.000 0.899 27 L HN 0.134 nan 8.230 nan 0.000 0.433 28 K N 0.312 120.718 120.400 0.009 0.000 2.009 28 K HA -0.211 4.109 4.320 -0.001 0.000 0.210 28 K C 2.157 178.749 176.600 -0.014 0.000 1.049 28 K CA 1.592 57.883 56.287 0.007 0.000 0.929 28 K CB -0.089 32.421 32.500 0.017 0.000 0.714 28 K HN 0.253 nan 8.250 nan 0.000 0.440 29 K N -0.091 120.290 120.400 -0.032 0.000 2.097 29 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 29 K C 1.898 178.459 176.600 -0.065 0.000 1.050 29 K CA 1.076 57.337 56.287 -0.042 0.000 0.938 29 K CB -0.167 32.322 32.500 -0.018 0.000 0.718 29 K HN 0.371 nan 8.250 nan 0.000 0.442 30 W N 2.385 123.445 121.300 -0.400 0.000 2.342 30 W HA -0.259 4.400 4.660 -0.001 0.000 0.297 30 W C 1.781 178.176 176.519 -0.208 0.000 1.213 30 W CA 1.842 58.941 57.345 -0.410 0.000 1.251 30 W CB 0.193 29.248 29.460 -0.674 0.000 1.136 30 W HN 0.145 nan 8.180 nan 0.000 0.526 31 E N 0.944 121.124 120.200 -0.034 0.000 2.076 31 E HA -0.133 4.216 4.350 -0.001 0.000 0.190 31 E C -0.173 176.366 176.600 -0.102 0.000 0.979 31 E CA 1.259 57.619 56.400 -0.067 0.000 0.807 31 E CB -0.572 29.128 29.700 -0.000 0.000 0.761 31 E HN 0.140 nan 8.360 nan 0.000 0.454 32 N N 1.756 120.408 118.700 -0.079 0.000 2.800 32 N HA 0.282 5.021 4.740 -0.001 0.000 0.240 32 N C -2.668 172.794 175.510 -0.081 0.000 1.096 32 N CA -1.296 51.710 53.050 -0.073 0.000 0.877 32 N CB 1.656 40.118 38.487 -0.041 0.000 1.138 32 N HN 0.118 nan 8.380 nan 0.000 0.509 33 P HA 0.319 nan 4.420 nan 0.000 0.298 33 P C -0.949 176.299 177.300 -0.087 0.000 1.314 33 P CA -0.564 62.467 63.100 -0.116 0.000 0.854 33 P CB 1.425 33.013 31.700 -0.187 0.000 1.019 34 A N 3.769 126.550 122.820 -0.065 0.000 2.440 34 A HA 0.324 4.643 4.320 -0.001 0.000 0.251 34 A C 0.082 177.637 177.584 -0.048 0.000 1.089 34 A CA -0.041 51.972 52.037 -0.039 0.000 0.779 34 A CB -0.048 18.940 19.000 -0.019 0.000 1.022 34 A HN 0.598 nan 8.150 nan 0.000 0.492 35 Q N 0.614 120.404 119.800 -0.016 0.000 2.413 35 Q HA 0.371 4.710 4.340 -0.001 0.000 0.276 35 Q C -0.498 175.553 176.000 0.084 0.000 1.099 35 Q CA -0.908 54.895 55.803 0.001 0.000 0.814 35 Q CB 1.638 30.374 28.738 -0.004 0.000 1.379 35 Q HN 0.907 nan 8.270 nan 0.000 0.436 36 N N 0.395 119.190 118.700 0.159 0.000 2.667 36 N HA -0.192 4.547 4.740 -0.001 0.000 0.263 36 N C 0.033 175.672 175.510 0.216 0.000 1.038 36 N CA 0.927 54.123 53.050 0.244 0.000 0.749 36 N CB -0.347 38.262 38.487 0.204 0.000 0.892 36 N HN 0.718 nan 8.380 nan 0.000 0.546 37 T N -2.482 112.237 114.554 0.275 0.000 3.107 37 T HA 0.583 4.932 4.350 -0.001 0.000 0.249 37 T C 0.625 175.528 174.700 0.338 0.000 1.096 37 T CA 0.370 62.642 62.100 0.287 0.000 1.012 37 T CB 0.446 69.491 68.868 0.295 0.000 0.977 37 T HN 0.570 nan 8.240 nan 0.000 0.527 38 A N 1.204 124.147 122.820 0.206 0.000 2.493 38 A HA 0.704 5.023 4.320 -0.001 0.000 0.300 38 A C -1.321 175.880 177.584 -0.639 0.000 1.152 38 A CA -1.077 50.861 52.037 -0.165 0.000 0.643 38 A CB 0.949 19.797 19.000 -0.253 0.000 1.316 38 A HN 0.660 nan 8.150 nan 0.000 0.469 39 H N -0.995 117.489 119.070 -0.975 0.000 3.016 39 H HA 0.526 5.081 4.556 -0.001 0.000 0.362 39 H C -0.100 174.730 175.328 -0.829 0.000 1.233 39 H CA -0.414 54.933 56.048 -1.168 0.000 1.124 39 H CB 0.934 30.384 29.762 -0.520 0.000 1.850 39 H HN 0.726 nan 8.280 nan 0.000 0.549 40 L N 1.602 122.531 121.223 -0.489 0.000 2.012 40 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 40 L C 1.721 178.537 176.870 -0.090 0.000 1.073 40 L CA 2.804 57.556 54.840 -0.147 0.000 0.748 40 L CB -1.074 40.913 42.059 -0.121 0.000 0.891 40 L HN 0.887 nan 8.230 nan 0.000 0.431 41 D N -2.051 118.269 120.400 -0.133 0.000 2.392 41 D HA -0.203 4.437 4.640 -0.001 0.000 0.228 41 D C 1.689 177.780 176.300 -0.350 0.000 1.003 41 D CA 0.711 54.625 54.000 -0.143 0.000 0.917 41 D CB -0.454 40.325 40.800 -0.035 0.000 0.890 41 D HN 0.563 nan 8.370 nan 0.000 0.532 42 Q N -0.920 118.462 119.800 -0.696 0.000 2.369 42 Q HA 0.069 4.409 4.340 -0.001 0.000 0.206 42 Q C -0.331 175.013 176.000 -1.093 0.000 0.963 42 Q CA 0.464 55.637 55.803 -1.050 0.000 0.894 42 Q CB 0.098 27.910 28.738 -1.544 0.000 0.965 42 Q HN 0.374 nan 8.270 nan 0.000 0.475 43 F N 0.327 120.052 119.950 -0.374 0.000 2.495 43 F HA 0.295 4.822 4.527 -0.001 0.000 0.327 43 F C 0.118 175.839 175.800 -0.131 0.000 1.103 43 F CA -1.170 56.700 58.000 -0.216 0.000 0.949 43 F CB 1.392 40.328 39.000 -0.106 0.000 1.142 43 F HN -0.193 nan 8.300 nan 0.000 0.457 44 E N 3.615 123.855 120.200 0.066 0.000 2.200 44 E HA 0.309 4.659 4.350 -0.001 0.000 0.283 44 E C -0.672 175.974 176.600 0.076 0.000 1.015 44 E CA -0.700 55.724 56.400 0.040 0.000 0.819 44 E CB 0.769 30.468 29.700 -0.001 0.000 1.081 44 E HN 0.598 nan 8.360 nan 0.000 0.397 45 R N 4.667 125.204 120.500 0.061 0.000 2.254 45 R HA 0.302 4.642 4.340 -0.001 0.000 0.318 45 R C 0.633 176.954 176.300 0.035 0.000 1.031 45 R CA -0.078 56.054 56.100 0.053 0.000 0.905 45 R CB 0.939 31.270 30.300 0.051 0.000 1.050 45 R HN 0.635 nan 8.270 nan 0.000 0.456 46 I N 1.006 121.591 120.570 0.025 0.000 3.132 46 I HA 0.121 4.290 4.170 -0.001 0.000 0.255 46 I C 0.440 176.561 176.117 0.007 0.000 1.118 46 I CA 0.314 61.625 61.300 0.019 0.000 1.463 46 I CB 0.394 38.407 38.000 0.022 0.000 1.356 46 I HN 0.385 nan 8.210 nan 0.000 0.463 47 K N 0.341 120.732 120.400 -0.014 0.000 2.572 47 K HA 0.272 4.592 4.320 -0.001 0.000 0.263 47 K C -1.181 175.401 176.600 -0.031 0.000 0.932 47 K CA -0.450 55.832 56.287 -0.008 0.000 0.838 47 K CB 2.023 34.521 32.500 -0.003 0.000 1.366 47 K HN -0.149 nan 8.250 nan 0.000 0.425 48 T N 4.273 118.825 114.554 -0.002 0.000 2.834 48 T HA 0.165 4.515 4.350 -0.001 0.000 0.298 48 T C 1.152 175.827 174.700 -0.042 0.000 0.966 48 T CA 0.038 62.112 62.100 -0.043 0.000 1.141 48 T CB 0.301 69.159 68.868 -0.017 0.000 0.905 48 T HN 0.451 nan 8.240 nan 0.000 0.535 49 L N 2.320 123.439 121.223 -0.174 0.000 2.590 49 L HA 0.416 4.755 4.340 -0.001 0.000 0.227 49 L C 1.262 177.980 176.870 -0.253 0.000 1.099 49 L CA -0.157 54.557 54.840 -0.209 0.000 0.872 49 L CB 0.184 41.998 42.059 -0.410 0.000 1.088 49 L HN 0.814 nan 8.230 nan 0.000 0.479 50 G N -0.547 107.870 108.800 -0.637 0.000 2.377 50 G HA2 0.419 4.378 3.960 -0.001 0.000 0.297 50 G HA3 0.419 4.378 3.960 -0.001 0.000 0.297 50 G C -1.160 173.328 174.900 -0.687 0.000 1.547 50 G CA -0.076 44.477 45.100 -0.912 0.000 0.833 50 G HN -0.124 nan 8.290 nan 0.000 0.583 51 T N -1.893 112.315 114.554 -0.576 0.000 2.883 51 T HA 0.953 5.302 4.350 -0.001 0.000 0.296 51 T C 0.277 174.842 174.700 -0.225 0.000 1.117 51 T CA 0.079 61.988 62.100 -0.318 0.000 1.006 51 T CB 2.109 70.855 68.868 -0.203 0.000 1.191 51 T HN 2.074 nan 8.240 nan 0.000 0.508 52 G N -0.230 108.421 108.800 -0.248 0.000 2.827 52 G HA2 0.510 4.469 3.960 -0.001 0.000 0.296 52 G HA3 0.510 4.469 3.960 -0.001 0.000 0.296 52 G C 0.401 175.152 174.900 -0.249 0.000 1.362 52 G CA -0.327 44.603 45.100 -0.284 0.000 0.809 52 G HN 0.649 nan 8.290 nan 0.000 0.522 53 S N -0.730 114.828 115.700 -0.237 0.000 2.428 53 S HA -0.002 4.467 4.470 -0.001 0.000 0.230 53 S C 1.229 175.851 174.600 0.036 0.000 1.014 53 S CA 1.693 59.873 58.200 -0.034 0.000 0.957 53 S CB -0.324 62.958 63.200 0.137 0.000 0.784 53 S HN 0.585 nan 8.310 nan 0.000 0.499 54 F N -0.848 119.092 119.950 -0.017 0.000 2.724 54 F HA 0.733 5.259 4.527 -0.001 0.000 0.310 54 F C 0.607 176.356 175.800 -0.085 0.000 1.107 54 F CA -0.447 57.529 58.000 -0.040 0.000 1.218 54 F CB 0.094 39.080 39.000 -0.023 0.000 1.042 54 F HN 0.103 nan 8.300 nan 0.000 0.540 55 G N 1.146 109.800 108.800 -0.242 0.000 2.356 55 G HA2 0.551 4.510 3.960 -0.001 0.000 0.281 55 G HA3 0.551 4.510 3.960 -0.001 0.000 0.281 55 G C -1.775 172.986 174.900 -0.232 0.000 1.246 55 G CA -0.825 44.155 45.100 -0.200 0.000 0.889 55 G HN 0.442 nan 8.290 nan 0.000 0.486 56 R N -1.896 118.482 120.500 -0.204 0.000 2.734 56 R HA 0.764 5.104 4.340 -0.001 0.000 0.271 56 R C -1.836 174.360 176.300 -0.175 0.000 1.021 56 R CA -0.953 55.026 56.100 -0.201 0.000 0.893 56 R CB 1.861 32.063 30.300 -0.164 0.000 1.244 56 R HN 0.554 nan 8.270 nan 0.000 0.464 57 V N 2.350 122.154 119.914 -0.183 0.000 2.409 57 V HA 0.474 4.594 4.120 -0.001 0.000 0.291 57 V C -0.304 175.708 176.094 -0.137 0.000 1.020 57 V CA -0.522 61.699 62.300 -0.133 0.000 0.848 57 V CB 1.436 33.194 31.823 -0.107 0.000 0.990 57 V HN 0.641 nan 8.190 nan 0.000 0.430 58 M N 4.546 124.090 119.600 -0.093 0.000 2.598 58 M HA 0.556 5.036 4.480 -0.001 0.000 0.317 58 M C -0.831 175.415 176.300 -0.090 0.000 1.179 58 M CA -0.980 54.268 55.300 -0.087 0.000 0.936 58 M CB 2.267 34.840 32.600 -0.046 0.000 1.713 58 M HN 0.472 nan 8.290 nan 0.000 0.460 59 L N 3.301 124.441 121.223 -0.138 0.000 2.367 59 L HA 0.570 4.910 4.340 -0.001 0.000 0.275 59 L C -0.719 176.117 176.870 -0.057 0.000 1.129 59 L CA -0.125 54.596 54.840 -0.197 0.000 0.839 59 L CB 0.806 42.657 42.059 -0.347 0.000 1.133 59 L HN 0.551 nan 8.230 nan 0.000 0.453 60 V N 2.006 121.933 119.914 0.022 0.000 3.078 60 V HA 0.657 4.777 4.120 -0.001 0.000 0.311 60 V C -0.911 175.289 176.094 0.176 0.000 1.138 60 V CA -1.069 61.303 62.300 0.120 0.000 1.007 60 V CB 1.805 33.717 31.823 0.148 0.000 1.045 60 V HN 0.848 nan 8.190 nan 0.000 0.432 61 K N 1.650 122.129 120.400 0.132 0.000 2.413 61 K HA 0.373 4.692 4.320 -0.001 0.000 0.257 61 K C -0.764 175.906 176.600 0.117 0.000 0.946 61 K CA -0.662 55.608 56.287 -0.029 0.000 0.823 61 K CB 0.939 33.328 32.500 -0.185 0.000 1.109 61 K HN 1.075 nan 8.250 nan 0.000 0.427 62 H N 6.521 125.656 119.070 0.108 0.000 3.017 62 H HA 0.026 4.581 4.556 -0.001 0.000 0.276 62 H C 0.853 176.097 175.328 -0.140 0.000 1.062 62 H CA 0.673 56.709 56.048 -0.020 0.000 1.486 62 H CB 0.709 30.570 29.762 0.165 0.000 1.507 62 H HN 0.748 nan 8.280 nan 0.000 0.508 63 M N 3.237 122.631 119.600 -0.343 0.000 2.175 63 M HA -0.145 4.335 4.480 -0.001 0.000 0.264 63 M C 1.976 178.216 176.300 -0.100 0.000 1.063 63 M CA 1.572 56.752 55.300 -0.200 0.000 1.119 63 M CB 0.032 32.483 32.600 -0.247 0.000 1.377 63 M HN 0.658 nan 8.290 nan 0.000 0.415 64 E N -0.541 119.611 120.200 -0.081 0.000 2.015 64 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 64 E C 1.976 178.635 176.600 0.098 0.000 0.991 64 E CA 1.639 58.060 56.400 0.034 0.000 0.802 64 E CB -0.068 29.673 29.700 0.068 0.000 0.759 64 E HN 0.337 nan 8.360 nan 0.000 0.447 65 T N -1.859 112.826 114.554 0.218 0.000 3.043 65 T HA 0.073 4.423 4.350 -0.001 0.000 0.263 65 T C 1.264 175.983 174.700 0.032 0.000 1.094 65 T CA 1.180 63.319 62.100 0.065 0.000 1.127 65 T CB -0.005 68.827 68.868 -0.059 0.000 0.905 65 T HN 0.453 nan 8.240 nan 0.000 0.490 66 G N 1.249 110.071 108.800 0.036 0.000 2.225 66 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 66 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 66 G C 0.037 174.850 174.900 -0.145 0.000 0.988 66 G CA 0.112 45.179 45.100 -0.053 0.000 0.625 66 G HN 0.560 nan 8.290 nan 0.000 0.527 67 N N 1.555 120.196 118.700 -0.099 0.000 2.492 67 N HA 0.350 5.089 4.740 -0.001 0.000 0.260 67 N C 0.202 175.491 175.510 -0.370 0.000 1.215 67 N CA 0.254 53.175 53.050 -0.215 0.000 0.923 67 N CB 0.200 38.524 38.487 -0.270 0.000 1.092 67 N HN 0.410 nan 8.380 nan 0.000 0.448 68 H N 1.435 120.353 119.070 -0.253 0.000 2.481 68 H HA 0.334 4.889 4.556 -0.001 0.000 0.339 68 H C -0.508 174.613 175.328 -0.346 0.000 1.131 68 H CA 0.254 56.189 56.048 -0.187 0.000 1.301 68 H CB 0.751 30.461 29.762 -0.086 0.000 1.476 68 H HN 0.476 nan 8.280 nan 0.000 0.529 69 Y N -0.896 119.553 120.300 0.248 0.000 2.644 69 Y HA 0.456 5.005 4.550 -0.001 0.000 0.338 69 Y C -0.181 175.786 175.900 0.111 0.000 1.119 69 Y CA -1.035 57.206 58.100 0.234 0.000 1.060 69 Y CB 1.363 39.976 38.460 0.254 0.000 1.294 69 Y HN 0.689 nan 8.280 nan 0.000 0.472 70 A N 2.193 125.216 122.820 0.339 0.000 2.306 70 A HA 0.767 5.087 4.320 -0.001 0.000 0.314 70 A C -0.882 176.763 177.584 0.103 0.000 1.164 70 A CA -0.628 51.513 52.037 0.173 0.000 0.822 70 A CB 0.734 19.863 19.000 0.215 0.000 1.130 70 A HN 0.767 nan 8.150 nan 0.000 0.496 71 M N 2.776 122.387 119.600 0.018 0.000 2.197 71 M HA 0.376 4.855 4.480 -0.001 0.000 0.301 71 M C -0.771 175.507 176.300 -0.037 0.000 0.987 71 M CA -0.400 54.881 55.300 -0.032 0.000 0.921 71 M CB 1.217 33.770 32.600 -0.078 0.000 1.569 71 M HN 0.715 nan 8.290 nan 0.000 0.431 72 K N 5.780 126.154 120.400 -0.043 0.000 2.227 72 K HA 0.530 4.850 4.320 -0.001 0.000 0.280 72 K C -1.460 175.049 176.600 -0.152 0.000 1.041 72 K CA -0.291 55.950 56.287 -0.076 0.000 0.905 72 K CB 0.711 33.190 32.500 -0.036 0.000 1.068 72 K HN 0.735 nan 8.250 nan 0.000 0.470 73 I N 6.097 126.546 120.570 -0.201 0.000 2.382 73 I HA 0.225 4.394 4.170 -0.001 0.000 0.286 73 I C -1.140 174.786 176.117 -0.318 0.000 1.002 73 I CA -1.027 60.057 61.300 -0.361 0.000 1.135 73 I CB 1.242 39.087 38.000 -0.258 0.000 1.288 73 I HN 0.372 nan 8.210 nan 0.000 0.448 74 L N 5.722 126.710 121.223 -0.393 0.000 2.305 74 L HA 0.360 4.699 4.340 -0.001 0.000 0.284 74 L C 0.127 176.820 176.870 -0.296 0.000 1.013 74 L CA -0.310 54.394 54.840 -0.225 0.000 0.819 74 L CB 1.194 43.166 42.059 -0.145 0.000 1.227 74 L HN 0.457 nan 8.230 nan 0.000 0.417 75 D N 3.149 123.457 120.400 -0.154 0.000 2.346 75 D HA 0.017 4.657 4.640 -0.001 0.000 0.260 75 D C 0.885 177.080 176.300 -0.175 0.000 1.252 75 D CA 0.199 54.110 54.000 -0.149 0.000 0.895 75 D CB 1.010 41.778 40.800 -0.053 0.000 1.097 75 D HN 0.478 nan 8.370 nan 0.000 0.489 76 K N 2.636 122.857 120.400 -0.298 0.000 2.063 76 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 76 K C 1.891 178.470 176.600 -0.036 0.000 1.048 76 K CA 1.188 57.241 56.287 -0.391 0.000 0.928 76 K CB 0.167 32.361 32.500 -0.510 0.000 0.713 76 K HN 0.555 nan 8.250 nan 0.000 0.442 77 Q N 0.615 120.406 119.800 -0.015 0.000 2.119 77 Q HA -0.130 4.209 4.340 -0.001 0.000 0.201 77 Q C 1.842 177.866 176.000 0.040 0.000 0.972 77 Q CA 1.325 57.149 55.803 0.036 0.000 0.847 77 Q CB 0.051 28.800 28.738 0.019 0.000 0.903 77 Q HN 0.253 nan 8.270 nan 0.000 0.433 78 K N -0.129 120.291 120.400 0.034 0.000 2.155 78 K HA -0.054 4.265 4.320 -0.001 0.000 0.203 78 K C 2.035 178.660 176.600 0.042 0.000 1.052 78 K CA 0.829 57.157 56.287 0.068 0.000 0.948 78 K CB 0.127 32.697 32.500 0.117 0.000 0.728 78 K HN 0.006 nan 8.250 nan 0.000 0.448 79 V N 1.028 120.939 119.914 -0.005 0.000 2.295 79 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 79 V C 2.230 178.301 176.094 -0.038 0.000 1.049 79 V CA 1.484 63.707 62.300 -0.128 0.000 1.024 79 V CB -0.303 31.505 31.823 -0.025 0.000 0.648 79 V HN 0.064 nan 8.190 nan 0.000 0.447 80 V N -0.183 119.775 119.914 0.073 0.000 2.358 80 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 80 V C 2.432 178.519 176.094 -0.011 0.000 1.047 80 V CA 2.237 64.550 62.300 0.021 0.000 1.035 80 V CB -0.673 31.183 31.823 0.054 0.000 0.658 80 V HN 0.525 nan 8.190 nan 0.000 0.452 81 K N -0.047 120.358 120.400 0.009 0.000 2.057 81 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 81 K C 1.826 178.430 176.600 0.008 0.000 1.049 81 K CA 1.472 57.766 56.287 0.012 0.000 0.931 81 K CB -0.137 32.381 32.500 0.030 0.000 0.714 81 K HN 0.409 nan 8.250 nan 0.000 0.440 82 L N 0.853 122.075 121.223 -0.002 0.000 2.591 82 L HA 0.078 4.417 4.340 -0.001 0.000 0.228 82 L C 0.044 176.894 176.870 -0.032 0.000 1.133 82 L CA 0.196 55.041 54.840 0.007 0.000 0.880 82 L CB -0.039 42.048 42.059 0.047 0.000 1.033 82 L HN 0.165 nan 8.230 nan 0.000 0.450 83 K N 0.222 120.584 120.400 -0.063 0.000 3.125 83 K HA -0.193 4.126 4.320 -0.001 0.000 0.268 83 K C 0.163 176.679 176.600 -0.139 0.000 1.078 83 K CA 0.189 56.423 56.287 -0.087 0.000 0.775 83 K CB -1.158 31.308 32.500 -0.057 0.000 1.253 83 K HN 0.328 nan 8.250 nan 0.000 0.486 84 Q N -0.404 119.291 119.800 -0.176 0.000 2.188 84 Q HA 0.229 4.568 4.340 -0.001 0.000 0.212 84 Q C 1.570 177.491 176.000 -0.133 0.000 0.846 84 Q CA 0.020 55.707 55.803 -0.194 0.000 0.989 84 Q CB 0.243 28.725 28.738 -0.428 0.000 1.114 84 Q HN 0.500 nan 8.270 nan 0.000 0.488 85 I N 0.515 121.002 120.570 -0.138 0.000 2.099 85 I HA -0.306 3.864 4.170 -0.001 0.000 0.239 85 I C 2.437 178.518 176.117 -0.061 0.000 1.066 85 I CA 1.491 62.711 61.300 -0.132 0.000 1.324 85 I CB -0.116 37.693 38.000 -0.318 0.000 1.037 85 I HN 0.278 nan 8.210 nan 0.000 0.401 86 E N 0.470 120.604 120.200 -0.110 0.000 2.085 86 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 86 E C 2.133 178.793 176.600 0.100 0.000 0.994 86 E CA 1.628 58.006 56.400 -0.036 0.000 0.801 86 E CB -0.104 29.542 29.700 -0.090 0.000 0.743 86 E HN 0.608 nan 8.360 nan 0.000 0.453 87 H N -0.945 118.175 119.070 0.083 0.000 2.387 87 H HA -0.095 4.460 4.556 -0.001 0.000 0.299 87 H C 2.463 177.864 175.328 0.123 0.000 1.090 87 H CA 1.613 57.730 56.048 0.115 0.000 1.332 87 H CB 0.007 29.839 29.762 0.116 0.000 1.386 87 H HN 0.344 nan 8.280 nan 0.000 0.516 88 T N -0.546 114.151 114.554 0.238 0.000 2.821 88 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 88 T C 2.007 176.916 174.700 0.348 0.000 1.046 88 T CA 0.750 63.010 62.100 0.267 0.000 1.139 88 T CB -0.413 68.596 68.868 0.234 0.000 0.871 88 T HN 0.222 nan 8.240 nan 0.000 0.454 89 L N 1.050 122.453 121.223 0.299 0.000 2.109 89 L HA -0.016 4.324 4.340 -0.001 0.000 0.207 89 L C 2.876 179.859 176.870 0.189 0.000 1.086 89 L CA 1.027 56.016 54.840 0.248 0.000 0.760 89 L CB -0.797 41.359 42.059 0.163 0.000 0.910 89 L HN 0.218 nan 8.230 nan 0.000 0.437 90 N N 0.357 119.195 118.700 0.229 0.000 2.043 90 N HA -0.255 4.485 4.740 -0.001 0.000 0.193 90 N C 1.747 177.439 175.510 0.303 0.000 1.037 90 N CA 1.577 54.797 53.050 0.283 0.000 0.851 90 N CB -0.274 38.399 38.487 0.311 0.000 1.027 90 N HN 0.417 nan 8.380 nan 0.000 0.422 91 E N 1.106 121.477 120.200 0.286 0.000 2.033 91 E HA -0.219 4.131 4.350 -0.001 0.000 0.199 91 E C 1.962 178.695 176.600 0.222 0.000 1.011 91 E CA 1.351 57.928 56.400 0.294 0.000 0.815 91 E CB 0.016 29.870 29.700 0.258 0.000 0.755 91 E HN 0.235 nan 8.360 nan 0.000 0.451 92 K N 0.450 120.945 120.400 0.160 0.000 2.002 92 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 92 K C 2.473 179.070 176.600 -0.004 0.000 1.048 92 K CA 1.458 57.748 56.287 0.006 0.000 0.930 92 K CB -0.182 32.166 32.500 -0.253 0.000 0.714 92 K HN 0.008 nan 8.250 nan 0.000 0.438 93 R N 0.581 121.091 120.500 0.016 0.000 2.091 93 R HA -0.102 4.238 4.340 -0.001 0.000 0.238 93 R C 2.350 178.801 176.300 0.253 0.000 1.136 93 R CA 1.587 57.682 56.100 -0.009 0.000 0.959 93 R CB -0.228 29.981 30.300 -0.152 0.000 0.856 93 R HN 0.248 nan 8.270 nan 0.000 0.437 94 I N 0.556 121.379 120.570 0.422 0.000 2.202 94 I HA -0.300 3.870 4.170 -0.001 0.000 0.242 94 I C 2.233 178.539 176.117 0.314 0.000 1.091 94 I CA 1.097 62.729 61.300 0.554 0.000 1.368 94 I CB -0.186 38.150 38.000 0.561 0.000 1.058 94 I HN 0.225 nan 8.210 nan 0.000 0.410 95 L N 0.580 121.874 121.223 0.118 0.000 2.042 95 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 95 L C 2.726 179.605 176.870 0.015 0.000 1.076 95 L CA 1.684 56.485 54.840 -0.064 0.000 0.749 95 L CB -0.598 41.405 42.059 -0.094 0.000 0.893 95 L HN 0.447 nan 8.230 nan 0.000 0.432 96 Q N -0.738 119.088 119.800 0.043 0.000 2.472 96 Q HA -0.046 4.293 4.340 -0.001 0.000 0.208 96 Q C 1.736 177.778 176.000 0.071 0.000 0.958 96 Q CA 1.035 56.852 55.803 0.023 0.000 0.932 96 Q CB 0.012 28.735 28.738 -0.026 0.000 1.007 96 Q HN 0.434 nan 8.270 nan 0.000 0.508 97 A N 1.194 124.112 122.820 0.164 0.000 2.140 97 A HA 0.256 4.575 4.320 -0.001 0.000 0.209 97 A C 1.103 178.910 177.584 0.373 0.000 1.181 97 A CA 0.324 52.476 52.037 0.192 0.000 0.824 97 A CB 0.211 19.276 19.000 0.108 0.000 0.879 97 A HN 0.285 nan 8.150 nan 0.000 0.480 98 V N -1.615 118.527 119.914 0.380 0.000 2.997 98 V HA 0.716 4.836 4.120 -0.001 0.000 0.311 98 V C -0.539 175.733 176.094 0.297 0.000 1.066 98 V CA -0.757 61.809 62.300 0.443 0.000 1.039 98 V CB 1.362 33.438 31.823 0.422 0.000 1.081 98 V HN 0.334 nan 8.190 nan 0.000 0.467 99 N N 1.106 120.002 118.700 0.327 0.000 2.752 99 N HA 0.501 5.241 4.740 -0.001 0.000 0.268 99 N C -1.860 173.661 175.510 0.020 0.000 1.190 99 N CA -0.277 52.863 53.050 0.151 0.000 0.897 99 N CB 1.230 39.812 38.487 0.158 0.000 1.515 99 N HN 0.839 nan 8.380 nan 0.000 0.567 100 F N 3.840 123.623 119.950 -0.279 0.000 2.665 100 F HA 0.519 5.046 4.527 -0.001 0.000 0.308 100 F C -1.835 173.768 175.800 -0.328 0.000 1.112 100 F CA -1.653 56.099 58.000 -0.413 0.000 0.972 100 F CB 2.018 40.577 39.000 -0.736 0.000 1.295 100 F HN 0.255 nan 8.300 nan 0.000 0.440 101 P HA -0.109 nan 4.420 nan 0.000 0.218 101 P C 0.459 177.356 177.300 -0.673 0.000 1.148 101 P CA 1.573 64.074 63.100 -1.000 0.000 0.822 101 P CB 0.000 30.675 31.700 -1.709 0.000 0.784 102 F N -1.468 118.451 119.950 -0.051 0.000 2.668 102 F HA 0.293 4.820 4.527 -0.001 0.000 0.297 102 F C 0.675 176.559 175.800 0.139 0.000 1.124 102 F CA -0.473 57.572 58.000 0.074 0.000 1.353 102 F CB -0.581 38.495 39.000 0.127 0.000 0.992 102 F HN -0.212 nan 8.300 nan 0.000 0.524 103 L N 0.974 122.332 121.223 0.225 0.000 2.365 103 L HA 0.537 4.877 4.340 -0.001 0.000 0.273 103 L C -0.100 176.852 176.870 0.137 0.000 1.000 103 L CA -1.521 53.455 54.840 0.227 0.000 0.819 103 L CB 2.123 44.316 42.059 0.224 0.000 1.284 103 L HN -0.141 nan 8.230 nan 0.000 0.418 104 V N 0.209 120.216 119.914 0.155 0.000 2.763 104 V HA 0.184 4.303 4.120 -0.001 0.000 0.306 104 V C 0.047 176.172 176.094 0.052 0.000 1.059 104 V CA -0.441 61.931 62.300 0.120 0.000 1.138 104 V CB 0.537 32.455 31.823 0.158 0.000 0.940 104 V HN 0.775 nan 8.190 nan 0.000 0.489 105 K N 3.446 123.880 120.400 0.057 0.000 2.211 105 K HA 0.548 4.867 4.320 -0.001 0.000 0.275 105 K C -0.698 175.912 176.600 0.018 0.000 1.024 105 K CA -0.927 55.373 56.287 0.021 0.000 0.887 105 K CB 1.421 33.936 32.500 0.026 0.000 1.084 105 K HN 0.796 nan 8.250 nan 0.000 0.463 106 L N 4.367 125.576 121.223 -0.024 0.000 2.367 106 L HA 0.111 4.450 4.340 -0.001 0.000 0.275 106 L C 0.593 177.405 176.870 -0.097 0.000 1.129 106 L CA 0.858 55.679 54.840 -0.033 0.000 0.839 106 L CB 0.753 42.790 42.059 -0.037 0.000 1.133 106 L HN 0.786 nan 8.230 nan 0.000 0.453 107 E N 4.273 124.378 120.200 -0.158 0.000 2.228 107 E HA 0.188 4.537 4.350 -0.001 0.000 0.197 107 E C -0.581 175.553 176.600 -0.777 0.000 0.909 107 E CA 0.670 56.785 56.400 -0.473 0.000 0.911 107 E CB 0.410 29.801 29.700 -0.515 0.000 0.887 107 E HN 0.494 nan 8.360 nan 0.000 0.481 108 F N 0.396 120.351 119.950 0.008 0.000 2.613 108 F HA 0.367 4.894 4.527 -0.001 0.000 0.310 108 F C -0.254 175.628 175.800 0.137 0.000 1.085 108 F CA -1.062 57.012 58.000 0.122 0.000 0.945 108 F CB 2.005 41.160 39.000 0.259 0.000 1.298 108 F HN -0.260 nan 8.300 nan 0.000 0.455 109 S N 1.391 117.329 115.700 0.397 0.000 2.549 109 S HA 0.946 5.415 4.470 -0.001 0.000 0.280 109 S C -1.219 173.679 174.600 0.497 0.000 1.109 109 S CA -0.753 57.612 58.200 0.275 0.000 0.905 109 S CB 2.289 65.506 63.200 0.028 0.000 1.081 109 S HN 0.840 nan 8.310 nan 0.000 0.477 110 F N -1.370 118.812 119.950 0.387 0.000 2.926 110 F HA 0.830 5.356 4.527 -0.001 0.000 0.321 110 F C -1.748 174.328 175.800 0.460 0.000 1.168 110 F CA -1.225 56.989 58.000 0.358 0.000 0.890 110 F CB 1.059 40.189 39.000 0.217 0.000 1.357 110 F HN 0.858 nan 8.300 nan 0.000 0.468 111 K N -0.107 120.614 120.400 0.535 0.000 2.551 111 K HA 0.673 4.993 4.320 -0.001 0.000 0.269 111 K C -2.335 174.469 176.600 0.341 0.000 0.949 111 K CA -0.764 55.727 56.287 0.341 0.000 0.849 111 K CB 2.931 35.510 32.500 0.131 0.000 1.411 111 K HN 0.784 nan 8.250 nan 0.000 0.432 112 D N 0.200 120.775 120.400 0.292 0.000 2.784 112 D HA 0.252 4.891 4.640 -0.001 0.000 0.256 112 D C 0.358 176.721 176.300 0.104 0.000 1.129 112 D CA -0.603 53.519 54.000 0.204 0.000 1.102 112 D CB 0.043 40.986 40.800 0.238 0.000 1.330 112 D HN 0.444 nan 8.370 nan 0.000 0.626 113 N N -0.717 118.032 118.700 0.082 0.000 2.137 113 N HA -0.122 4.617 4.740 -0.001 0.000 0.190 113 N C 1.305 176.822 175.510 0.011 0.000 1.017 113 N CA 1.558 54.635 53.050 0.045 0.000 0.859 113 N CB -0.233 38.279 38.487 0.042 0.000 1.002 113 N HN 0.350 nan 8.380 nan 0.000 0.428 114 S N -0.610 115.094 115.700 0.007 0.000 2.527 114 S HA 0.214 4.684 4.470 -0.001 0.000 0.227 114 S C 0.274 174.781 174.600 -0.154 0.000 1.059 114 S CA -0.251 57.921 58.200 -0.047 0.000 0.919 114 S CB 0.569 63.760 63.200 -0.015 0.000 0.805 114 S HN 0.276 nan 8.310 nan 0.000 0.500 115 N N 0.635 119.228 118.700 -0.179 0.000 2.380 115 N HA 0.534 5.273 4.740 -0.001 0.000 0.290 115 N C -1.346 173.819 175.510 -0.574 0.000 1.236 115 N CA -0.463 52.319 53.050 -0.445 0.000 0.780 115 N CB 1.323 39.419 38.487 -0.651 0.000 1.438 115 N HN 0.066 nan 8.380 nan 0.000 0.491 116 L N 0.949 121.691 121.223 -0.801 0.000 2.331 116 L HA 0.536 4.876 4.340 -0.001 0.000 0.275 116 L C -1.069 175.288 176.870 -0.855 0.000 1.022 116 L CA -0.774 53.570 54.840 -0.827 0.000 0.812 116 L CB 0.692 42.078 42.059 -1.123 0.000 1.257 116 L HN 0.405 nan 8.230 nan 0.000 0.435 117 Y N 2.001 122.029 120.300 -0.454 0.000 2.391 117 Y HA 0.612 5.162 4.550 -0.001 0.000 0.341 117 Y C -0.210 175.475 175.900 -0.359 0.000 0.965 117 Y CA -0.658 57.093 58.100 -0.581 0.000 1.067 117 Y CB 2.167 39.819 38.460 -1.347 0.000 1.199 117 Y HN 0.407 nan 8.280 nan 0.000 0.450 118 M N 3.956 123.513 119.600 -0.072 0.000 2.197 118 M HA 0.514 4.994 4.480 -0.001 0.000 0.301 118 M C -1.516 174.778 176.300 -0.009 0.000 0.987 118 M CA -0.789 54.521 55.300 0.016 0.000 0.921 118 M CB 1.934 34.584 32.600 0.084 0.000 1.569 118 M HN 0.322 nan 8.290 nan 0.000 0.431 119 V N 5.420 125.348 119.914 0.023 0.000 2.435 119 V HA 0.654 4.773 4.120 -0.001 0.000 0.290 119 V C 0.017 176.141 176.094 0.049 0.000 1.030 119 V CA -0.483 61.818 62.300 0.000 0.000 0.881 119 V CB 1.582 33.371 31.823 -0.057 0.000 0.983 119 V HN 0.960 nan 8.190 nan 0.000 0.445 120 M N 1.902 121.568 119.600 0.109 0.000 2.755 120 M HA 0.684 5.164 4.480 -0.001 0.000 0.273 120 M C -0.767 175.726 176.300 0.322 0.000 1.278 120 M CA -0.895 54.499 55.300 0.156 0.000 0.819 120 M CB 2.127 34.805 32.600 0.130 0.000 1.694 120 M HN 0.433 nan 8.290 nan 0.000 0.460 121 E N 1.416 121.789 120.200 0.287 0.000 2.529 121 E HA -0.018 4.331 4.350 -0.001 0.000 0.259 121 E C -1.595 175.214 176.600 0.348 0.000 0.966 121 E CA 0.366 56.961 56.400 0.325 0.000 0.937 121 E CB 0.391 30.214 29.700 0.206 0.000 0.923 121 E HN 0.439 nan 8.360 nan 0.000 0.468 122 Y N 3.337 123.772 120.300 0.224 0.000 2.316 122 Y HA 0.238 4.787 4.550 -0.001 0.000 0.331 122 Y C -0.664 175.357 175.900 0.201 0.000 1.083 122 Y CA -0.769 57.444 58.100 0.187 0.000 1.206 122 Y CB 0.710 39.266 38.460 0.158 0.000 1.195 122 Y HN 0.160 nan 8.280 nan 0.000 0.497 123 V N 9.929 129.689 119.914 -0.256 0.000 2.284 123 V HA 0.240 4.359 4.120 -0.001 0.000 0.274 123 V C -1.833 174.083 176.094 -0.296 0.000 1.023 123 V CA -1.318 60.881 62.300 -0.169 0.000 0.808 123 V CB 1.150 33.016 31.823 0.073 0.000 1.035 123 V HN 0.741 nan 8.190 nan 0.000 0.445 124 P HA -0.016 nan 4.420 nan 0.000 0.229 124 P C 1.530 178.911 177.300 0.136 0.000 1.160 124 P CA 0.883 63.876 63.100 -0.178 0.000 0.777 124 P CB 0.384 32.122 31.700 0.064 0.000 0.814 125 G N -0.421 108.429 108.800 0.083 0.000 2.559 125 G HA2 0.232 4.192 3.960 -0.001 0.000 0.216 125 G HA3 0.232 4.192 3.960 -0.001 0.000 0.216 125 G C 0.874 175.825 174.900 0.085 0.000 1.126 125 G CA 0.513 45.685 45.100 0.120 0.000 0.778 125 G HN 0.626 nan 8.290 nan 0.000 0.543 126 G N -0.365 108.279 108.800 -0.261 0.000 2.725 126 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.220 126 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.220 126 G C -0.459 174.304 174.900 -0.228 0.000 1.357 126 G CA -0.351 44.248 45.100 -0.835 0.000 0.866 126 G HN 0.494 nan 8.290 nan 0.000 0.548 127 E N -0.153 119.922 120.200 -0.208 0.000 2.301 127 E HA 0.396 4.746 4.350 -0.001 0.000 0.275 127 E C 1.649 178.341 176.600 0.153 0.000 1.030 127 E CA -0.255 56.178 56.400 0.055 0.000 0.852 127 E CB 1.331 31.105 29.700 0.123 0.000 1.060 127 E HN 0.577 nan 8.360 nan 0.000 0.401 128 M N 3.299 123.018 119.600 0.199 0.000 2.144 128 M HA -0.222 4.257 4.480 -0.001 0.000 0.260 128 M C 1.720 178.143 176.300 0.206 0.000 1.067 128 M CA 1.668 57.109 55.300 0.234 0.000 1.095 128 M CB -0.151 32.495 32.600 0.076 0.000 1.365 128 M HN 0.739 nan 8.290 nan 0.000 0.406 129 F N 0.771 120.741 119.950 0.033 0.000 2.087 129 F HA -0.313 4.213 4.527 -0.001 0.000 0.299 129 F C 2.153 177.928 175.800 -0.041 0.000 1.100 129 F CA 2.477 60.476 58.000 -0.003 0.000 1.226 129 F CB -0.628 38.377 39.000 0.009 0.000 0.983 129 F HN 0.193 nan 8.300 nan 0.000 0.479 130 S N -0.592 115.106 115.700 -0.003 0.000 2.368 130 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 130 S C 1.815 176.253 174.600 -0.270 0.000 1.029 130 S CA 1.161 59.248 58.200 -0.188 0.000 0.988 130 S CB -0.673 62.412 63.200 -0.191 0.000 0.838 130 S HN 0.537 nan 8.310 nan 0.000 0.462 131 H N 0.666 119.731 119.070 -0.009 0.000 2.353 131 H HA 0.019 4.575 4.556 -0.001 0.000 0.300 131 H C 2.215 177.526 175.328 -0.027 0.000 1.090 131 H CA 1.159 57.205 56.048 -0.005 0.000 1.327 131 H CB -0.644 29.128 29.762 0.017 0.000 1.383 131 H HN 0.229 nan 8.280 nan 0.000 0.508 132 L N 1.233 122.449 121.223 -0.012 0.000 2.056 132 L HA -0.093 4.247 4.340 -0.001 0.000 0.207 132 L C 2.366 179.027 176.870 -0.348 0.000 1.078 132 L CA 1.412 56.015 54.840 -0.396 0.000 0.749 132 L CB -0.338 41.351 42.059 -0.617 0.000 0.901 132 L HN -0.057 nan 8.230 nan 0.000 0.433 133 R N -0.360 119.898 120.500 -0.404 0.000 2.096 133 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 133 R C 2.393 178.566 176.300 -0.211 0.000 1.127 133 R CA 1.365 57.240 56.100 -0.376 0.000 0.968 133 R CB -0.675 29.291 30.300 -0.556 0.000 0.861 133 R HN 0.443 nan 8.270 nan 0.000 0.440 134 R N 1.126 121.533 120.500 -0.155 0.000 2.073 134 R HA 0.001 4.341 4.340 -0.001 0.000 0.229 134 R C 2.240 178.514 176.300 -0.043 0.000 1.120 134 R CA 1.190 57.246 56.100 -0.073 0.000 0.967 134 R CB -0.059 30.226 30.300 -0.027 0.000 0.862 134 R HN 0.305 nan 8.270 nan 0.000 0.436 135 I N -3.604 116.943 120.570 -0.038 0.000 3.728 135 I HA 0.327 4.497 4.170 -0.001 0.000 0.307 135 I C 1.077 177.168 176.117 -0.042 0.000 1.276 135 I CA 0.824 62.118 61.300 -0.010 0.000 1.285 135 I CB 0.641 38.669 38.000 0.045 0.000 1.038 135 I HN 0.352 nan 8.210 nan 0.000 0.445 136 G N 2.874 111.616 108.800 -0.097 0.000 4.165 136 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.211 136 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.211 136 G C 0.430 175.234 174.900 -0.160 0.000 1.469 136 G CA 0.219 45.257 45.100 -0.102 0.000 0.964 136 G HN 0.814 nan 8.290 nan 0.000 0.613 137 R N -0.839 119.575 120.500 -0.143 0.000 2.643 137 R HA 0.685 5.024 4.340 -0.001 0.000 0.269 137 R C -1.059 175.212 176.300 -0.049 0.000 1.037 137 R CA -1.020 54.965 56.100 -0.192 0.000 0.894 137 R CB 0.753 30.987 30.300 -0.110 0.000 1.238 137 R HN 0.231 nan 8.270 nan 0.000 0.459 138 F N 1.211 121.095 119.950 -0.111 0.000 2.382 138 F HA 0.340 4.867 4.527 -0.001 0.000 0.331 138 F C 1.240 177.008 175.800 -0.052 0.000 1.121 138 F CA -0.927 56.990 58.000 -0.139 0.000 1.183 138 F CB 1.311 40.118 39.000 -0.322 0.000 1.207 138 F HN 0.728 nan 8.300 nan 0.000 0.555 139 S N 0.582 116.402 115.700 0.201 0.000 2.600 139 S HA 0.130 4.600 4.470 -0.001 0.000 0.265 139 S C 0.882 175.547 174.600 0.108 0.000 1.325 139 S CA -0.561 57.701 58.200 0.103 0.000 1.002 139 S CB 0.728 63.959 63.200 0.053 0.000 0.921 139 S HN 0.666 nan 8.310 nan 0.000 0.554 140 E N 1.238 121.481 120.200 0.072 0.000 2.077 140 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 140 E C -0.800 175.787 176.600 -0.022 0.000 0.989 140 E CA 1.260 57.728 56.400 0.114 0.000 0.800 140 E CB -1.328 28.466 29.700 0.158 0.000 0.746 140 E HN 0.597 nan 8.360 nan 0.000 0.452 141 P HA -0.178 nan 4.420 nan 0.000 0.216 141 P C 1.081 178.300 177.300 -0.136 0.000 1.150 141 P CA 1.313 64.298 63.100 -0.192 0.000 0.837 141 P CB -0.060 31.532 31.700 -0.180 0.000 0.786 142 H N -0.706 118.241 119.070 -0.205 0.000 2.333 142 H HA -0.021 4.534 4.556 -0.001 0.000 0.302 142 H C 1.924 177.086 175.328 -0.277 0.000 1.075 142 H CA 1.071 56.923 56.048 -0.326 0.000 1.348 142 H CB -0.126 29.438 29.762 -0.329 0.000 1.393 142 H HN -0.027 nan 8.280 nan 0.000 0.509 143 A N 1.331 124.222 122.820 0.117 0.000 1.908 143 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 143 A C 2.373 180.101 177.584 0.240 0.000 1.181 143 A CA 1.696 53.887 52.037 0.257 0.000 0.627 143 A CB -0.723 18.464 19.000 0.312 0.000 0.818 143 A HN 0.495 nan 8.150 nan 0.000 0.445 144 R N -1.698 118.842 120.500 0.066 0.000 2.096 144 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 144 R C 1.941 178.198 176.300 -0.072 0.000 1.127 144 R CA 1.826 57.791 56.100 -0.225 0.000 0.968 144 R CB -0.440 29.317 30.300 -0.904 0.000 0.861 144 R HN 0.520 nan 8.270 nan 0.000 0.440 145 F N 0.357 120.149 119.950 -0.264 0.000 2.171 145 F HA -0.198 4.328 4.527 -0.001 0.000 0.300 145 F C 1.215 176.888 175.800 -0.210 0.000 1.090 145 F CA 1.316 59.123 58.000 -0.322 0.000 1.293 145 F CB -0.186 38.526 39.000 -0.480 0.000 1.013 145 F HN 0.002 nan 8.300 nan 0.000 0.486 146 Y N 0.161 120.405 120.300 -0.093 0.000 2.243 146 Y HA 0.133 4.682 4.550 -0.001 0.000 0.293 146 Y C 2.640 178.496 175.900 -0.074 0.000 1.124 146 Y CA 0.472 58.476 58.100 -0.160 0.000 1.159 146 Y CB -1.616 36.864 38.460 0.033 0.000 1.008 146 Y HN 0.109 nan 8.280 nan 0.000 0.527 147 A N 0.494 123.481 122.820 0.278 0.000 1.917 147 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 147 A C 2.515 180.299 177.584 0.333 0.000 1.182 147 A CA 2.259 54.523 52.037 0.379 0.000 0.633 147 A CB -1.263 18.128 19.000 0.651 0.000 0.819 147 A HN 0.400 nan 8.150 nan 0.000 0.448 148 A N -0.744 122.219 122.820 0.238 0.000 1.883 148 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 148 A C 2.122 179.742 177.584 0.061 0.000 1.186 148 A CA 1.846 53.926 52.037 0.073 0.000 0.624 148 A CB -0.635 18.197 19.000 -0.280 0.000 0.822 148 A HN 0.677 nan 8.150 nan 0.000 0.444 149 Q N -0.798 118.876 119.800 -0.211 0.000 2.119 149 Q HA -0.080 4.260 4.340 -0.001 0.000 0.201 149 Q C 1.948 177.844 176.000 -0.173 0.000 0.972 149 Q CA 1.153 56.690 55.803 -0.444 0.000 0.847 149 Q CB -0.211 27.969 28.738 -0.930 0.000 0.903 149 Q HN 0.601 nan 8.270 nan 0.000 0.433 150 I N 0.050 120.538 120.570 -0.137 0.000 2.315 150 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 150 I C 2.233 178.182 176.117 -0.281 0.000 1.117 150 I CA 0.973 62.102 61.300 -0.286 0.000 1.404 150 I CB -0.962 36.855 38.000 -0.305 0.000 1.071 150 I HN 0.062 nan 8.210 nan 0.000 0.419 151 V N 1.077 121.027 119.914 0.060 0.000 2.343 151 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 151 V C 2.604 178.844 176.094 0.243 0.000 1.051 151 V CA 1.533 63.994 62.300 0.267 0.000 1.036 151 V CB -0.518 31.458 31.823 0.255 0.000 0.654 151 V HN 0.321 nan 8.190 nan 0.000 0.451 152 L N -0.507 120.884 121.223 0.280 0.000 2.056 152 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 152 L C 2.645 179.691 176.870 0.294 0.000 1.078 152 L CA 1.861 56.919 54.840 0.363 0.000 0.749 152 L CB -0.920 41.512 42.059 0.622 0.000 0.901 152 L HN 0.365 nan 8.230 nan 0.000 0.433 153 T N -0.202 114.526 114.554 0.288 0.000 2.708 153 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 153 T C 1.683 176.412 174.700 0.048 0.000 1.037 153 T CA 1.299 63.486 62.100 0.146 0.000 1.146 153 T CB -0.248 68.729 68.868 0.181 0.000 0.865 153 T HN 0.062 nan 8.240 nan 0.000 0.435 154 F N 1.506 121.337 119.950 -0.200 0.000 2.146 154 F HA 0.048 4.574 4.527 -0.001 0.000 0.298 154 F C 2.486 178.006 175.800 -0.467 0.000 1.096 154 F CA 0.286 57.931 58.000 -0.592 0.000 1.275 154 F CB -1.081 37.267 39.000 -1.087 0.000 1.008 154 F HN 0.283 nan 8.300 nan 0.000 0.480 155 E N -0.654 119.606 120.200 0.099 0.000 2.097 155 E HA -0.317 4.032 4.350 -0.001 0.000 0.196 155 E C 2.277 178.886 176.600 0.016 0.000 1.000 155 E CA 1.586 58.058 56.400 0.119 0.000 0.804 155 E CB -0.471 29.303 29.700 0.123 0.000 0.740 155 E HN 0.455 nan 8.360 nan 0.000 0.454 156 Y N 0.936 121.101 120.300 -0.224 0.000 2.133 156 Y HA -0.186 4.364 4.550 -0.001 0.000 0.287 156 Y C 1.981 177.742 175.900 -0.232 0.000 1.134 156 Y CA 1.768 59.654 58.100 -0.357 0.000 1.133 156 Y CB -0.302 37.536 38.460 -1.037 0.000 0.987 156 Y HN 0.011 nan 8.280 nan 0.000 0.502 157 L N -0.720 120.398 121.223 -0.175 0.000 2.017 157 L HA -0.266 4.073 4.340 -0.001 0.000 0.208 157 L C 2.464 179.250 176.870 -0.140 0.000 1.073 157 L CA 1.845 56.583 54.840 -0.170 0.000 0.745 157 L CB -0.878 41.217 42.059 0.060 0.000 0.894 157 L HN 0.383 nan 8.230 nan 0.000 0.432 158 H N -0.864 118.088 119.070 -0.197 0.000 2.423 158 H HA -0.122 4.434 4.556 -0.001 0.000 0.297 158 H C 2.549 177.767 175.328 -0.183 0.000 1.075 158 H CA 1.061 57.005 56.048 -0.172 0.000 1.342 158 H CB 0.169 29.886 29.762 -0.075 0.000 1.395 158 H HN 0.431 nan 8.280 nan 0.000 0.530 159 S N 1.096 116.742 115.700 -0.091 0.000 2.402 159 S HA -0.083 4.386 4.470 -0.001 0.000 0.229 159 S C 1.726 176.159 174.600 -0.279 0.000 1.021 159 S CA 0.689 58.794 58.200 -0.157 0.000 0.974 159 S CB -0.418 62.688 63.200 -0.157 0.000 0.800 159 S HN 0.328 nan 8.310 nan 0.000 0.484 160 L N 1.554 122.504 121.223 -0.455 0.000 2.645 160 L HA 0.215 4.555 4.340 -0.001 0.000 0.234 160 L C -0.186 176.386 176.870 -0.498 0.000 1.165 160 L CA -0.006 54.448 54.840 -0.643 0.000 0.944 160 L CB -0.736 40.618 42.059 -1.175 0.000 1.149 160 L HN 0.169 nan 8.230 nan 0.000 0.446 161 D N 0.607 120.826 120.400 -0.302 0.000 2.837 161 D HA -0.185 4.454 4.640 -0.001 0.000 0.230 161 D C -0.058 176.110 176.300 -0.219 0.000 1.152 161 D CA 0.862 54.725 54.000 -0.227 0.000 0.736 161 D CB -1.173 39.514 40.800 -0.187 0.000 1.084 161 D HN 0.329 nan 8.370 nan 0.000 0.429 162 L N 0.708 121.804 121.223 -0.213 0.000 2.295 162 L HA 0.492 4.832 4.340 -0.001 0.000 0.285 162 L C 0.870 177.708 176.870 -0.054 0.000 1.035 162 L CA -0.707 54.066 54.840 -0.113 0.000 0.806 162 L CB 1.377 43.385 42.059 -0.086 0.000 1.214 162 L HN -0.111 nan 8.230 nan 0.000 0.426 163 I N 1.947 122.480 120.570 -0.062 0.000 2.392 163 I HA 0.121 4.290 4.170 -0.001 0.000 0.295 163 I C 0.191 176.302 176.117 -0.010 0.000 0.985 163 I CA -0.550 60.697 61.300 -0.087 0.000 1.221 163 I CB 1.535 39.469 38.000 -0.111 0.000 1.366 163 I HN 0.585 nan 8.210 nan 0.000 0.467 164 Y N 5.822 126.004 120.300 -0.196 0.000 2.201 164 Y HA 0.022 4.572 4.550 -0.001 0.000 0.292 164 Y C 1.574 177.416 175.900 -0.098 0.000 1.119 164 Y CA 1.007 58.983 58.100 -0.207 0.000 1.127 164 Y CB 0.168 38.529 38.460 -0.164 0.000 1.019 164 Y HN 0.565 nan 8.280 nan 0.000 0.514 165 R N -0.509 119.886 120.500 -0.176 0.000 3.994 165 R HA -0.235 4.105 4.340 -0.001 0.000 0.403 165 R C -0.462 175.709 176.300 -0.215 0.000 1.126 165 R CA 1.164 57.164 56.100 -0.166 0.000 1.143 165 R CB -2.013 28.228 30.300 -0.098 0.000 1.695 165 R HN 0.366 nan 8.270 nan 0.000 0.555 166 D N 0.187 120.300 120.400 -0.477 0.000 2.760 166 D HA 0.146 4.785 4.640 -0.001 0.000 0.314 166 D C -0.758 175.535 176.300 -0.011 0.000 1.464 166 D CA -0.459 53.404 54.000 -0.228 0.000 0.797 166 D CB 0.365 41.086 40.800 -0.131 0.000 1.149 166 D HN 0.022 nan 8.370 nan 0.000 0.455 167 L N 2.349 123.739 121.223 0.279 0.000 2.584 167 L HA 0.153 4.492 4.340 -0.001 0.000 0.272 167 L C 0.028 176.803 176.870 -0.158 0.000 1.195 167 L CA 1.079 56.130 54.840 0.351 0.000 0.920 167 L CB -0.312 42.045 42.059 0.497 0.000 1.173 167 L HN 0.182 nan 8.230 nan 0.000 0.489 168 K N 2.956 123.233 120.400 -0.205 0.000 2.642 168 K HA 0.421 4.740 4.320 -0.001 0.000 0.290 168 K C -2.790 173.757 176.600 -0.089 0.000 1.006 168 K CA -1.450 54.526 56.287 -0.517 0.000 0.869 168 K CB 0.607 32.728 32.500 -0.632 0.000 1.499 168 K HN 0.013 nan 8.250 nan 0.000 0.403 169 P HA -0.174 nan 4.420 nan 0.000 0.218 169 P C 0.409 177.811 177.300 0.170 0.000 1.148 169 P CA 1.377 64.563 63.100 0.143 0.000 0.822 169 P CB 0.150 31.985 31.700 0.224 0.000 0.784 170 E N -0.863 119.409 120.200 0.120 0.000 2.209 170 E HA -0.150 4.199 4.350 -0.001 0.000 0.196 170 E C 1.195 177.840 176.600 0.074 0.000 0.993 170 E CA 0.986 57.402 56.400 0.027 0.000 0.819 170 E CB -0.661 28.951 29.700 -0.146 0.000 0.745 170 E HN 0.242 nan 8.360 nan 0.000 0.477 171 N N -0.292 118.462 118.700 0.091 0.000 2.235 171 N HA 0.124 4.863 4.740 -0.001 0.000 0.209 171 N C -0.764 174.845 175.510 0.165 0.000 1.122 171 N CA 0.182 53.323 53.050 0.152 0.000 0.845 171 N CB 0.567 39.178 38.487 0.207 0.000 1.004 171 N HN 0.095 nan 8.380 nan 0.000 0.499 172 L N 1.564 122.860 121.223 0.122 0.000 2.324 172 L HA 0.449 4.788 4.340 -0.001 0.000 0.274 172 L C -0.423 176.499 176.870 0.087 0.000 1.012 172 L CA -0.440 54.450 54.840 0.084 0.000 0.859 172 L CB 1.307 43.376 42.059 0.017 0.000 1.224 172 L HN -0.227 nan 8.230 nan 0.000 0.429 173 L N 3.777 125.072 121.223 0.119 0.000 2.379 173 L HA 0.505 4.845 4.340 -0.001 0.000 0.269 173 L C -0.208 176.727 176.870 0.110 0.000 1.084 173 L CA -0.843 54.075 54.840 0.131 0.000 0.802 173 L CB 1.544 43.711 42.059 0.180 0.000 1.175 173 L HN 0.362 nan 8.230 nan 0.000 0.448 174 I N 1.672 122.315 120.570 0.121 0.000 2.321 174 I HA 0.189 4.358 4.170 -0.001 0.000 0.291 174 I C -0.044 176.140 176.117 0.112 0.000 0.998 174 I CA -0.653 60.722 61.300 0.125 0.000 1.227 174 I CB 0.899 38.984 38.000 0.141 0.000 1.368 174 I HN 0.589 nan 8.210 nan 0.000 0.466 175 D N 5.203 125.678 120.400 0.126 0.000 2.447 175 D HA 0.066 4.706 4.640 -0.001 0.000 0.265 175 D C 0.636 176.957 176.300 0.034 0.000 1.250 175 D CA -0.297 53.751 54.000 0.081 0.000 1.046 175 D CB 0.682 41.540 40.800 0.098 0.000 1.095 175 D HN 0.468 nan 8.370 nan 0.000 0.555 176 Q N -1.405 118.372 119.800 -0.039 0.000 2.291 176 Q HA -0.155 4.185 4.340 -0.001 0.000 0.206 176 Q C 1.105 177.049 176.000 -0.093 0.000 0.976 176 Q CA 1.170 56.891 55.803 -0.136 0.000 0.875 176 Q CB -0.040 28.509 28.738 -0.316 0.000 0.927 176 Q HN 0.443 nan 8.270 nan 0.000 0.450 177 Q N -1.341 118.465 119.800 0.010 0.000 2.280 177 Q HA 0.166 4.505 4.340 -0.001 0.000 0.201 177 Q C 0.736 176.844 176.000 0.180 0.000 0.890 177 Q CA 0.566 56.420 55.803 0.086 0.000 0.947 177 Q CB 0.937 29.754 28.738 0.132 0.000 1.081 177 Q HN 0.445 nan 8.270 nan 0.000 0.502 178 G N -0.799 108.070 108.800 0.115 0.000 2.159 178 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.256 178 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.256 178 G C -0.290 174.774 174.900 0.274 0.000 0.977 178 G CA -0.078 45.091 45.100 0.116 0.000 0.652 178 G HN 0.317 nan 8.290 nan 0.000 0.531 179 Y N -0.004 120.441 120.300 0.243 0.000 2.326 179 Y HA 0.621 5.170 4.550 -0.001 0.000 0.324 179 Y C 1.294 177.296 175.900 0.169 0.000 1.291 179 Y CA -1.110 57.133 58.100 0.239 0.000 1.348 179 Y CB 0.621 39.216 38.460 0.226 0.000 1.294 179 Y HN 0.027 nan 8.280 nan 0.000 0.525 180 I N 2.535 123.242 120.570 0.230 0.000 2.519 180 I HA 0.089 4.258 4.170 -0.001 0.000 0.287 180 I C -0.368 175.893 176.117 0.240 0.000 1.047 180 I CA -0.387 60.988 61.300 0.124 0.000 1.381 180 I CB 0.867 38.848 38.000 -0.032 0.000 1.417 180 I HN 0.473 nan 8.210 nan 0.000 0.540 181 Q N 5.499 125.410 119.800 0.185 0.000 2.347 181 Q HA 0.340 4.679 4.340 -0.001 0.000 0.265 181 Q C -0.857 175.256 176.000 0.189 0.000 1.024 181 Q CA -0.637 55.289 55.803 0.204 0.000 0.731 181 Q CB 2.471 31.314 28.738 0.177 0.000 1.245 181 Q HN 0.333 nan 8.270 nan 0.000 0.472 182 V N 2.316 122.355 119.914 0.208 0.000 2.555 182 V HA 0.309 4.428 4.120 -0.001 0.000 0.286 182 V C 0.738 177.026 176.094 0.322 0.000 1.044 182 V CA 0.261 62.681 62.300 0.200 0.000 1.026 182 V CB 1.208 33.087 31.823 0.093 0.000 0.981 182 V HN 0.703 nan 8.190 nan 0.000 0.480 183 T N 1.973 116.733 114.554 0.343 0.000 2.724 183 T HA 0.424 4.774 4.350 -0.001 0.000 0.274 183 T C -0.532 174.452 174.700 0.474 0.000 0.984 183 T CA -0.201 62.131 62.100 0.386 0.000 1.024 183 T CB 1.209 70.239 68.868 0.270 0.000 1.320 183 T HN 0.904 nan 8.240 nan 0.000 0.555 184 D N 0.322 120.949 120.400 0.378 0.000 3.508 184 D HA -0.162 4.478 4.640 -0.001 0.000 0.232 184 D C -0.468 176.042 176.300 0.349 0.000 1.131 184 D CA 0.419 54.585 54.000 0.277 0.000 1.040 184 D CB -1.170 39.709 40.800 0.132 0.000 0.879 184 D HN 0.402 nan 8.370 nan 0.000 0.407 185 F N 0.835 120.886 119.950 0.168 0.000 2.676 185 F HA 0.328 4.855 4.527 -0.000 0.000 0.300 185 F C 2.234 178.044 175.800 0.017 0.000 1.160 185 F CA 0.345 58.449 58.000 0.173 0.000 1.401 185 F CB 0.118 39.261 39.000 0.239 0.000 1.037 185 F HN 0.385 nan 8.300 nan 0.000 0.522 186 G N -0.008 108.776 108.800 -0.027 0.000 2.469 186 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.219 186 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.219 186 G C 1.171 175.828 174.900 -0.407 0.000 1.150 186 G CA 0.850 45.795 45.100 -0.257 0.000 0.763 186 G HN 0.319 nan 8.290 nan 0.000 0.561 187 F N 1.481 121.339 119.950 -0.154 0.000 2.641 187 F HA 0.625 5.152 4.527 -0.000 0.000 0.302 187 F C 1.416 177.085 175.800 -0.219 0.000 1.098 187 F CA -1.087 56.717 58.000 -0.326 0.000 1.318 187 F CB -0.180 38.615 39.000 -0.343 0.000 1.035 187 F HN 0.180 nan 8.300 nan 0.000 0.551 188 A N 1.308 124.133 122.820 0.009 0.000 2.407 188 A HA 0.496 4.815 4.320 -0.001 0.000 0.248 188 A C 0.250 177.936 177.584 0.169 0.000 1.082 188 A CA -0.104 51.970 52.037 0.062 0.000 0.785 188 A CB 0.387 19.472 19.000 0.142 0.000 1.020 188 A HN 0.303 nan 8.150 nan 0.000 0.489 189 K N 1.110 121.595 120.400 0.142 0.000 2.543 189 K HA 0.355 4.674 4.320 -0.001 0.000 0.255 189 K C -0.870 175.790 176.600 0.099 0.000 0.934 189 K CA -0.636 55.748 56.287 0.161 0.000 0.810 189 K CB 1.597 34.180 32.500 0.138 0.000 1.315 189 K HN 0.778 nan 8.250 nan 0.000 0.433 190 R N 2.991 123.567 120.500 0.127 0.000 2.248 190 R HA 0.318 4.657 4.340 -0.001 0.000 0.328 190 R C -1.347 174.963 176.300 0.017 0.000 1.067 190 R CA -0.187 55.922 56.100 0.015 0.000 0.924 190 R CB 0.652 30.928 30.300 -0.039 0.000 1.013 190 R HN 0.251 nan 8.270 nan 0.000 0.454 191 V N 5.773 125.657 119.914 -0.050 0.000 2.462 191 V HA 0.237 4.357 4.120 -0.001 0.000 0.288 191 V C -0.761 175.281 176.094 -0.086 0.000 1.020 191 V CA -0.869 61.396 62.300 -0.059 0.000 0.857 191 V CB 1.716 33.477 31.823 -0.102 0.000 1.013 191 V HN 0.739 nan 8.190 nan 0.000 0.431 192 K N 3.826 124.193 120.400 -0.055 0.000 2.264 192 K HA 0.697 5.017 4.320 -0.001 0.000 0.277 192 K C 0.785 177.353 176.600 -0.052 0.000 1.067 192 K CA 0.557 56.810 56.287 -0.057 0.000 0.900 192 K CB 1.399 33.880 32.500 -0.032 0.000 1.124 192 K HN 1.041 nan 8.250 nan 0.000 0.469 193 G N 2.745 111.499 108.800 -0.077 0.000 2.513 193 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.227 193 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.227 193 G C -0.823 173.986 174.900 -0.152 0.000 1.176 193 G CA -0.801 44.250 45.100 -0.082 0.000 0.967 193 G HN 0.550 nan 8.290 nan 0.000 0.587 194 R N -0.179 120.211 120.500 -0.185 0.000 2.536 194 R HA 0.730 5.069 4.340 -0.001 0.000 0.279 194 R C -0.128 175.899 176.300 -0.456 0.000 1.001 194 R CA 0.079 55.921 56.100 -0.430 0.000 1.027 194 R CB 1.713 31.629 30.300 -0.640 0.000 1.096 194 R HN 0.642 nan 8.270 nan 0.000 0.502 195 T N -0.053 114.036 114.554 -0.774 0.000 2.865 195 T HA 0.517 4.866 4.350 -0.001 0.000 0.294 195 T C -1.375 172.750 174.700 -0.957 0.000 1.119 195 T CA -0.583 61.169 62.100 -0.580 0.000 1.007 195 T CB 0.977 69.591 68.868 -0.422 0.000 1.225 195 T HN 0.401 nan 8.240 nan 0.000 0.515 199 C N 1.504 120.683 119.300 -0.202 0.000 3.288 199 C HA 1.094 5.553 4.460 -0.001 0.000 0.318 199 C C 0.439 175.103 174.990 -0.544 0.000 1.356 199 C CA -0.040 58.689 59.018 -0.482 0.000 1.359 199 C CB 1.130 28.427 27.740 -0.739 0.000 1.688 199 C HN 2.306 nan 8.230 nan 0.000 0.467 200 G N 0.730 109.105 108.800 -0.709 0.000 2.316 200 G HA2 0.434 4.393 3.960 -0.001 0.000 0.349 200 G HA3 0.434 4.393 3.960 -0.001 0.000 0.349 200 G C -0.972 173.863 174.900 -0.109 0.000 1.274 200 G CA -0.095 44.794 45.100 -0.352 0.000 1.018 200 G HN 1.287 nan 8.290 nan 0.000 0.486 201 T N 2.624 117.210 114.554 0.052 0.000 2.797 201 T HA 0.594 4.943 4.350 -0.001 0.000 0.279 201 T C -1.391 173.454 174.700 0.243 0.000 0.991 201 T CA -0.721 61.471 62.100 0.154 0.000 0.979 201 T CB 2.250 71.221 68.868 0.172 0.000 0.943 201 T HN 0.279 nan 8.240 nan 0.000 0.444 202 P HA -0.170 nan 4.420 nan 0.000 0.216 202 P C 1.221 178.720 177.300 0.333 0.000 1.167 202 P CA 1.274 64.585 63.100 0.353 0.000 0.914 202 P CB 0.242 32.065 31.700 0.204 0.000 0.793 203 E N -2.417 117.967 120.200 0.308 0.000 2.267 203 E HA -0.178 4.172 4.350 -0.001 0.000 0.197 203 E C 1.404 178.116 176.600 0.187 0.000 0.998 203 E CA 1.083 57.642 56.400 0.265 0.000 0.830 203 E CB -0.651 29.206 29.700 0.261 0.000 0.751 203 E HN 0.458 nan 8.360 nan 0.000 0.491 204 Y N -0.501 119.961 120.300 0.271 0.000 2.458 204 Y HA 0.228 4.778 4.550 -0.000 0.000 0.256 204 Y C 0.224 176.293 175.900 0.281 0.000 1.159 204 Y CA -0.268 58.011 58.100 0.300 0.000 1.261 204 Y CB 0.431 39.029 38.460 0.230 0.000 1.119 204 Y HN -0.109 nan 8.280 nan 0.000 0.524 205 L N 1.155 122.533 121.223 0.258 0.000 2.410 205 L HA 0.265 4.604 4.340 -0.001 0.000 0.273 205 L C 0.749 177.488 176.870 -0.218 0.000 1.144 205 L CA -0.608 54.231 54.840 -0.002 0.000 0.863 205 L CB 0.343 42.348 42.059 -0.090 0.000 1.140 205 L HN 0.098 nan 8.230 nan 0.000 0.463 206 A N 6.202 128.718 122.820 -0.507 0.000 2.406 206 A HA 0.299 4.618 4.320 -0.001 0.000 0.243 206 A C -1.516 175.522 177.584 -0.909 0.000 1.082 206 A CA -1.053 50.266 52.037 -1.197 0.000 0.786 206 A CB -0.017 18.483 19.000 -0.833 0.000 1.029 206 A HN 0.610 nan 8.150 nan 0.000 0.495 207 P HA -0.126 nan 4.420 nan 0.000 0.218 207 P C 0.773 177.808 177.300 -0.442 0.000 1.149 207 P CA 1.446 64.168 63.100 -0.630 0.000 0.817 207 P CB 0.115 31.465 31.700 -0.582 0.000 0.785 208 E N -0.309 119.637 120.200 -0.423 0.000 2.097 208 E HA -0.172 4.178 4.350 -0.001 0.000 0.196 208 E C 1.997 178.420 176.600 -0.296 0.000 1.000 208 E CA 1.107 57.337 56.400 -0.283 0.000 0.804 208 E CB -1.058 28.514 29.700 -0.213 0.000 0.740 208 E HN 0.287 nan 8.360 nan 0.000 0.454 209 I N 0.345 120.618 120.570 -0.495 0.000 2.142 209 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 209 I C 2.230 178.144 176.117 -0.337 0.000 1.078 209 I CA 1.045 62.028 61.300 -0.528 0.000 1.343 209 I CB -0.330 37.233 38.000 -0.728 0.000 1.046 209 I HN 0.065 nan 8.210 nan 0.000 0.405 210 I N 0.695 121.033 120.570 -0.387 0.000 2.264 210 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 210 I C 2.027 177.997 176.117 -0.246 0.000 1.111 210 I CA 1.558 62.629 61.300 -0.381 0.000 1.382 210 I CB -0.224 37.533 38.000 -0.404 0.000 1.060 210 I HN 0.213 nan 8.210 nan 0.000 0.418 211 L N 0.092 121.197 121.223 -0.197 0.000 2.627 211 L HA 0.083 4.423 4.340 -0.001 0.000 0.233 211 L C 0.913 177.750 176.870 -0.055 0.000 1.144 211 L CA 0.001 54.770 54.840 -0.119 0.000 0.892 211 L CB -0.323 41.667 42.059 -0.116 0.000 1.039 211 L HN 0.195 nan 8.230 nan 0.000 0.442 212 S N -0.200 115.477 115.700 -0.039 0.000 3.521 212 S HA -0.257 4.212 4.470 -0.001 0.000 0.328 212 S C 1.299 175.984 174.600 0.141 0.000 1.165 212 S CA 1.527 59.764 58.200 0.062 0.000 0.941 212 S CB -1.374 61.856 63.200 0.050 0.000 0.951 212 S HN 0.785 nan 8.310 nan 0.000 0.539 213 K N 1.090 121.531 120.400 0.068 0.000 2.352 213 K HA 0.475 4.795 4.320 -0.001 0.000 0.194 213 K C 0.907 177.522 176.600 0.026 0.000 1.038 213 K CA 0.348 56.687 56.287 0.087 0.000 1.023 213 K CB 0.267 32.774 32.500 0.011 0.000 0.840 213 K HN 0.989 nan 8.250 nan 0.000 0.519 214 G N 1.070 109.677 108.800 -0.322 0.000 2.906 214 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.686 214 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.686 214 G C -1.064 173.532 174.900 -0.507 0.000 1.170 214 G CA -0.509 43.956 45.100 -1.059 0.000 0.775 214 G HN 0.441 nan 8.290 nan 0.000 0.630 215 Y N -0.017 119.899 120.300 -0.640 0.000 2.705 215 Y HA 0.855 5.405 4.550 -0.001 0.000 0.332 215 Y C -0.297 175.405 175.900 -0.331 0.000 1.221 215 Y CA -0.845 57.026 58.100 -0.382 0.000 1.059 215 Y CB 0.933 39.209 38.460 -0.307 0.000 1.298 215 Y HN 1.178 nan 8.280 nan 0.000 0.459 216 N N -0.669 118.018 118.700 -0.022 0.000 3.439 216 N HA 0.230 4.969 4.740 -0.001 0.000 0.343 216 N C -0.164 175.304 175.510 -0.069 0.000 1.597 216 N CA -0.577 52.404 53.050 -0.116 0.000 0.733 216 N CB 0.448 38.854 38.487 -0.135 0.000 1.973 216 N HN 0.760 nan 8.380 nan 0.000 0.646 217 K N -1.384 118.888 120.400 -0.213 0.000 2.360 217 K HA 0.100 4.419 4.320 -0.001 0.000 0.201 217 K C 1.436 177.889 176.600 -0.245 0.000 1.046 217 K CA 1.196 57.223 56.287 -0.435 0.000 0.945 217 K CB -0.443 31.498 32.500 -0.931 0.000 0.750 217 K HN 0.451 nan 8.250 nan 0.000 0.464 218 A N 2.134 124.956 122.820 0.003 0.000 2.076 218 A HA -0.127 4.192 4.320 -0.001 0.000 0.220 218 A C 2.420 180.119 177.584 0.193 0.000 1.160 218 A CA 1.620 53.788 52.037 0.218 0.000 0.653 218 A CB -0.858 18.258 19.000 0.193 0.000 0.801 218 A HN 0.337 nan 8.150 nan 0.000 0.455 219 V N -2.159 117.786 119.914 0.051 0.000 2.594 219 V HA -0.218 3.901 4.120 -0.001 0.000 0.253 219 V C 1.678 177.833 176.094 0.102 0.000 1.069 219 V CA 2.426 64.739 62.300 0.021 0.000 1.082 219 V CB -0.773 30.952 31.823 -0.164 0.000 0.680 219 V HN 0.386 nan 8.190 nan 0.000 0.469 220 D N -0.181 120.183 120.400 -0.060 0.000 2.149 220 D HA -0.096 4.543 4.640 -0.001 0.000 0.201 220 D C 1.821 178.167 176.300 0.077 0.000 0.972 220 D CA 1.661 55.531 54.000 -0.218 0.000 0.835 220 D CB -0.305 39.933 40.800 -0.938 0.000 0.966 220 D HN 0.731 nan 8.370 nan 0.000 0.476 221 W N 0.526 122.010 121.300 0.307 0.000 2.388 221 W HA -0.087 4.572 4.660 -0.001 0.000 0.294 221 W C 2.393 179.125 176.519 0.355 0.000 1.212 221 W CA -0.210 57.353 57.345 0.362 0.000 1.271 221 W CB -0.415 29.228 29.460 0.305 0.000 1.126 221 W HN 0.059 nan 8.180 nan 0.000 0.535 222 W N 1.584 123.112 121.300 0.378 0.000 2.333 222 W HA -0.292 4.367 4.660 -0.002 0.000 0.316 222 W C 2.096 178.779 176.519 0.275 0.000 1.215 222 W CA 2.688 60.192 57.345 0.264 0.000 1.278 222 W CB -1.000 28.553 29.460 0.155 0.000 1.154 222 W HN -0.082 nan 8.180 nan 0.000 0.486 223 A N 0.910 124.068 122.820 0.563 0.000 1.978 223 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 223 A C 1.983 179.846 177.584 0.464 0.000 1.170 223 A CA 1.847 54.207 52.037 0.540 0.000 0.636 223 A CB -1.156 18.187 19.000 0.572 0.000 0.810 223 A HN 0.375 nan 8.150 nan 0.000 0.448 224 L N 0.103 121.610 121.223 0.473 0.000 2.083 224 L HA -0.035 4.305 4.340 -0.001 0.000 0.209 224 L C 2.348 179.384 176.870 0.277 0.000 1.083 224 L CA 2.262 57.357 54.840 0.425 0.000 0.752 224 L CB -1.051 41.347 42.059 0.566 0.000 0.899 224 L HN 0.289 nan 8.230 nan 0.000 0.433 225 G N -1.169 107.730 108.800 0.164 0.000 2.418 225 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 225 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 225 G C 1.524 176.401 174.900 -0.037 0.000 1.158 225 G CA 1.031 46.134 45.100 0.004 0.000 0.771 225 G HN 0.328 nan 8.290 nan 0.000 0.545 226 V N 0.837 120.676 119.914 -0.125 0.000 2.287 226 V HA -0.172 3.948 4.120 -0.001 0.000 0.248 226 V C 2.693 178.806 176.094 0.032 0.000 1.053 226 V CA 1.762 63.940 62.300 -0.204 0.000 1.027 226 V CB -0.575 30.970 31.823 -0.463 0.000 0.646 226 V HN 0.361 nan 8.190 nan 0.000 0.447 227 L N -0.114 121.285 121.223 0.293 0.000 2.017 227 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 227 L C 2.205 179.220 176.870 0.242 0.000 1.073 227 L CA 1.914 56.992 54.840 0.396 0.000 0.745 227 L CB -0.439 41.863 42.059 0.405 0.000 0.894 227 L HN 0.212 nan 8.230 nan 0.000 0.432 228 I N -1.687 118.989 120.570 0.178 0.000 2.163 228 I HA -0.349 3.821 4.170 -0.001 0.000 0.243 228 I C 2.379 178.504 176.117 0.012 0.000 1.085 228 I CA 1.710 63.052 61.300 0.070 0.000 1.347 228 I CB -0.563 37.395 38.000 -0.071 0.000 1.044 228 I HN 0.339 nan 8.210 nan 0.000 0.408 229 Y N 1.636 121.897 120.300 -0.064 0.000 2.081 229 Y HA -0.353 4.196 4.550 -0.001 0.000 0.280 229 Y C 2.655 178.568 175.900 0.022 0.000 1.163 229 Y CA 2.304 60.417 58.100 0.021 0.000 1.135 229 Y CB -0.390 38.072 38.460 0.005 0.000 0.970 229 Y HN 0.196 nan 8.280 nan 0.000 0.498 230 E N -0.497 119.882 120.200 0.299 0.000 2.110 230 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 230 E C 2.226 178.820 176.600 -0.010 0.000 0.988 230 E CA 1.442 57.939 56.400 0.162 0.000 0.804 230 E CB -0.223 29.593 29.700 0.192 0.000 0.745 230 E HN 0.552 nan 8.360 nan 0.000 0.458 231 M N 0.048 119.651 119.600 0.005 0.000 2.108 231 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 231 M C 2.362 178.590 176.300 -0.119 0.000 1.066 231 M CA 1.749 56.987 55.300 -0.103 0.000 1.107 231 M CB -0.123 32.570 32.600 0.155 0.000 1.356 231 M HN 0.231 nan 8.290 nan 0.000 0.406 232 A N -0.701 122.077 122.820 -0.070 0.000 2.030 232 A HA 0.255 4.575 4.320 -0.001 0.000 0.215 232 A C 2.171 179.824 177.584 0.116 0.000 1.164 232 A CA 1.238 53.230 52.037 -0.075 0.000 0.697 232 A CB -0.424 18.312 19.000 -0.440 0.000 0.827 232 A HN 0.467 nan 8.150 nan 0.000 0.457 233 A N -2.119 120.716 122.820 0.025 0.000 1.956 233 A HA 0.430 4.750 4.320 -0.001 0.000 0.212 233 A C 1.933 179.318 177.584 -0.333 0.000 1.188 233 A CA 1.454 53.380 52.037 -0.185 0.000 0.675 233 A CB -0.430 18.117 19.000 -0.755 0.000 0.845 233 A HN 1.700 nan 8.150 nan 0.000 0.455 234 G N -2.483 106.157 108.800 -0.266 0.000 2.232 234 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.226 234 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.226 234 G C 0.120 174.983 174.900 -0.063 0.000 0.996 234 G CA 0.475 45.467 45.100 -0.180 0.000 0.626 234 G HN 1.446 nan 8.290 nan 0.000 0.509 235 Y N -0.805 119.539 120.300 0.074 0.000 2.609 235 Y HA 0.866 5.415 4.550 -0.001 0.000 0.342 235 Y C -2.846 173.198 175.900 0.240 0.000 1.058 235 Y CA -2.987 55.160 58.100 0.078 0.000 1.055 235 Y CB 0.927 39.395 38.460 0.012 0.000 1.292 235 Y HN 0.089 nan 8.280 nan 0.000 0.476 236 P HA 0.238 nan 4.420 nan 0.000 0.278 236 P C -2.339 174.915 177.300 -0.078 0.000 1.258 236 P CA -1.984 61.207 63.100 0.151 0.000 0.811 236 P CB 1.648 33.399 31.700 0.086 0.000 1.063 237 P HA -0.004 nan 4.420 nan 0.000 0.223 237 P C -0.308 176.229 177.300 -1.272 0.000 1.151 237 P CA 1.304 63.424 63.100 -1.632 0.000 0.787 237 P CB -0.004 30.350 31.700 -2.242 0.000 0.788 238 F N 1.036 120.849 119.950 -0.229 0.000 2.577 238 F HA 0.454 4.980 4.527 -0.001 0.000 0.344 238 F C -0.082 175.700 175.800 -0.029 0.000 1.145 238 F CA -1.367 56.526 58.000 -0.179 0.000 0.996 238 F CB 1.084 40.029 39.000 -0.091 0.000 1.248 238 F HN -0.222 nan 8.300 nan 0.000 0.447 239 F N 0.992 120.973 119.950 0.052 0.000 2.626 239 F HA 1.016 5.544 4.527 0.001 0.000 0.311 239 F C -0.905 174.889 175.800 -0.010 0.000 1.088 239 F CA -1.683 56.331 58.000 0.022 0.000 0.949 239 F CB 1.433 40.442 39.000 0.016 0.000 1.322 239 F HN 0.631 nan 8.300 nan 0.000 0.461 240 A N 1.214 124.195 122.820 0.269 0.000 2.511 240 A HA 0.505 4.825 4.320 -0.001 0.000 0.293 240 A C -0.487 177.169 177.584 0.119 0.000 1.098 240 A CA -0.484 51.634 52.037 0.135 0.000 0.643 240 A CB 0.432 19.432 19.000 -0.001 0.000 1.302 240 A HN 0.670 nan 8.150 nan 0.000 0.446 241 D N 0.414 120.852 120.400 0.064 0.000 2.117 241 D HA -0.011 4.628 4.640 -0.001 0.000 0.197 241 D C 0.220 176.528 176.300 0.014 0.000 0.987 241 D CA 1.580 55.604 54.000 0.040 0.000 0.829 241 D CB 0.186 41.000 40.800 0.023 0.000 0.961 241 D HN 0.410 nan 8.370 nan 0.000 0.460 242 Q N -0.957 118.834 119.800 -0.015 0.000 2.377 242 Q HA 0.255 4.595 4.340 -0.001 0.000 0.271 242 Q C -1.938 173.988 176.000 -0.124 0.000 1.077 242 Q CA -1.835 53.940 55.803 -0.046 0.000 0.820 242 Q CB 2.188 30.904 28.738 -0.037 0.000 1.347 242 Q HN -0.132 nan 8.270 nan 0.000 0.444 243 P HA -0.130 nan 4.420 nan 0.000 0.217 243 P C 1.169 177.995 177.300 -0.790 0.000 1.148 243 P CA 1.309 64.128 63.100 -0.469 0.000 0.828 243 P CB 0.223 31.727 31.700 -0.326 0.000 0.783 244 I N -0.790 119.566 120.570 -0.357 0.000 2.163 244 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 244 I C 2.379 178.397 176.117 -0.164 0.000 1.085 244 I CA 1.678 62.876 61.300 -0.170 0.000 1.347 244 I CB -0.795 37.192 38.000 -0.021 0.000 1.044 244 I HN -0.001 nan 8.210 nan 0.000 0.408 245 Q N 0.508 120.219 119.800 -0.148 0.000 2.167 245 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 245 Q C 2.314 178.242 176.000 -0.119 0.000 0.970 245 Q CA 1.295 57.038 55.803 -0.100 0.000 0.855 245 Q CB -0.066 28.631 28.738 -0.069 0.000 0.911 245 Q HN 0.567 nan 8.270 nan 0.000 0.438 246 I N -0.341 120.105 120.570 -0.206 0.000 2.226 246 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 246 I C 1.564 177.624 176.117 -0.095 0.000 1.100 246 I CA 1.114 62.323 61.300 -0.152 0.000 1.374 246 I CB -0.319 37.572 38.000 -0.182 0.000 1.057 246 I HN 0.218 nan 8.210 nan 0.000 0.413 247 Y N 1.289 121.560 120.300 -0.048 0.000 2.293 247 Y HA -0.140 4.409 4.550 -0.002 0.000 0.291 247 Y C 2.468 178.291 175.900 -0.129 0.000 1.137 247 Y CA 0.482 58.522 58.100 -0.101 0.000 1.202 247 Y CB -1.006 37.405 38.460 -0.082 0.000 0.990 247 Y HN 0.253 nan 8.280 nan 0.000 0.537 248 E N 0.434 120.654 120.200 0.034 0.000 2.077 248 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 248 E C 2.018 178.578 176.600 -0.067 0.000 0.989 248 E CA 1.270 57.659 56.400 -0.020 0.000 0.800 248 E CB -0.151 29.536 29.700 -0.021 0.000 0.746 248 E HN 0.452 nan 8.360 nan 0.000 0.452 249 K N 0.656 121.011 120.400 -0.076 0.000 2.026 249 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 249 K C 2.217 178.624 176.600 -0.322 0.000 1.048 249 K CA 1.115 57.349 56.287 -0.088 0.000 0.929 249 K CB -0.206 32.306 32.500 0.021 0.000 0.713 249 K HN 0.090 nan 8.250 nan 0.000 0.439 250 I N 1.130 121.398 120.570 -0.504 0.000 2.118 250 I HA -0.285 3.885 4.170 -0.001 0.000 0.241 250 I C 2.260 178.106 176.117 -0.451 0.000 1.070 250 I CA 1.466 62.282 61.300 -0.808 0.000 1.327 250 I CB -0.410 37.342 38.000 -0.412 0.000 1.034 250 I HN 0.063 nan 8.210 nan 0.000 0.405 251 V N -1.910 117.841 119.914 -0.271 0.000 3.461 251 V HA -0.053 4.067 4.120 -0.001 0.000 0.267 251 V C 2.343 178.365 176.094 -0.119 0.000 1.186 251 V CA 1.218 63.401 62.300 -0.196 0.000 1.154 251 V CB -0.616 31.113 31.823 -0.157 0.000 0.802 251 V HN 0.508 nan 8.190 nan 0.000 0.474 252 S N 0.996 116.632 115.700 -0.106 0.000 2.423 252 S HA 0.140 4.609 4.470 -0.001 0.000 0.231 252 S C 1.921 176.514 174.600 -0.012 0.000 1.014 252 S CA 1.202 59.372 58.200 -0.049 0.000 0.965 252 S CB -0.702 62.476 63.200 -0.037 0.000 0.785 252 S HN 1.963 nan 8.310 nan 0.000 0.495 253 G N 0.988 109.796 108.800 0.013 0.000 2.147 253 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 253 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 253 G C -0.250 174.697 174.900 0.078 0.000 1.005 253 G CA 0.291 45.434 45.100 0.072 0.000 0.713 253 G HN 0.661 nan 8.290 nan 0.000 0.515 254 K N -0.098 120.354 120.400 0.086 0.000 2.413 254 K HA 0.671 4.991 4.320 -0.001 0.000 0.257 254 K C -0.591 176.055 176.600 0.076 0.000 0.946 254 K CA -0.846 55.472 56.287 0.052 0.000 0.823 254 K CB 3.093 35.601 32.500 0.015 0.000 1.109 254 K HN 0.086 nan 8.250 nan 0.000 0.427 255 V N 2.837 122.700 119.914 -0.084 0.000 2.789 255 V HA 0.472 4.592 4.120 -0.001 0.000 0.311 255 V C -0.467 175.316 176.094 -0.519 0.000 1.073 255 V CA -1.051 61.041 62.300 -0.347 0.000 0.921 255 V CB 2.102 33.618 31.823 -0.512 0.000 1.009 255 V HN 0.700 nan 8.190 nan 0.000 0.426 256 R N 2.442 122.623 120.500 -0.532 0.000 2.589 256 R HA 0.713 5.053 4.340 -0.001 0.000 0.293 256 R C -1.636 174.330 176.300 -0.557 0.000 0.963 256 R CA -0.471 55.353 56.100 -0.461 0.000 0.905 256 R CB 1.993 32.157 30.300 -0.228 0.000 1.144 256 R HN 0.534 nan 8.270 nan 0.000 0.459 257 F N 1.756 121.613 119.950 -0.156 0.000 2.450 257 F HA 0.407 4.934 4.527 -0.001 0.000 0.332 257 F C -1.660 173.776 175.800 -0.606 0.000 1.093 257 F CA -2.790 54.931 58.000 -0.465 0.000 1.003 257 F CB 0.774 39.555 39.000 -0.366 0.000 1.151 257 F HN 0.261 nan 8.300 nan 0.000 0.474 258 P HA 0.037 nan 4.420 nan 0.000 0.267 258 P C 0.653 177.644 177.300 -0.515 0.000 1.200 258 P CA 0.068 62.760 63.100 -0.680 0.000 0.772 258 P CB 0.637 31.712 31.700 -1.040 0.000 0.855 259 S N 1.470 117.035 115.700 -0.224 0.000 2.419 259 S HA -0.248 4.222 4.470 -0.001 0.000 0.235 259 S C 1.495 176.078 174.600 -0.029 0.000 1.019 259 S CA 1.533 59.683 58.200 -0.083 0.000 0.982 259 S CB -1.327 61.870 63.200 -0.004 0.000 0.789 259 S HN 0.727 nan 8.310 nan 0.000 0.490 260 H N -0.961 118.132 119.070 0.038 0.000 2.551 260 H HA 0.378 4.934 4.556 -0.000 0.000 0.266 260 H C -0.049 175.400 175.328 0.201 0.000 0.977 260 H CA -0.497 55.609 56.048 0.097 0.000 1.163 260 H CB -0.637 29.176 29.762 0.086 0.000 1.381 260 H HN 0.274 nan 8.280 nan 0.000 0.581 261 F N 2.934 122.671 119.950 -0.355 0.000 2.538 261 F HA 0.112 4.638 4.527 -0.001 0.000 0.371 261 F C 1.041 176.755 175.800 -0.144 0.000 1.087 261 F CA -0.747 57.097 58.000 -0.260 0.000 1.250 261 F CB 0.368 39.139 39.000 -0.381 0.000 1.110 261 F HN 0.303 nan 8.300 nan 0.000 0.570 262 S N 1.557 117.273 115.700 0.028 0.000 2.579 262 S HA 0.070 4.539 4.470 -0.001 0.000 0.275 262 S C 1.209 175.785 174.600 -0.039 0.000 1.345 262 S CA -0.277 57.934 58.200 0.019 0.000 1.031 262 S CB 0.917 64.156 63.200 0.065 0.000 0.892 262 S HN 0.572 nan 8.310 nan 0.000 0.529 263 S N 1.708 117.396 115.700 -0.019 0.000 2.374 263 S HA -0.154 4.316 4.470 -0.001 0.000 0.227 263 S C 1.336 175.904 174.600 -0.052 0.000 1.037 263 S CA 1.688 59.862 58.200 -0.044 0.000 1.024 263 S CB -0.669 62.524 63.200 -0.013 0.000 0.861 263 S HN 0.831 nan 8.310 nan 0.000 0.456 264 D N 1.000 121.413 120.400 0.022 0.000 2.144 264 D HA -0.037 4.603 4.640 -0.001 0.000 0.200 264 D C 1.896 178.185 176.300 -0.019 0.000 0.978 264 D CA 0.480 54.553 54.000 0.121 0.000 0.833 264 D CB -0.453 40.497 40.800 0.250 0.000 0.961 264 D HN 0.222 nan 8.370 nan 0.000 0.470 265 L N 1.371 122.430 121.223 -0.273 0.000 2.017 265 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 265 L C 1.906 178.374 176.870 -0.670 0.000 1.073 265 L CA 1.826 56.163 54.840 -0.838 0.000 0.745 265 L CB -0.483 41.031 42.059 -0.908 0.000 0.894 265 L HN -0.176 nan 8.230 nan 0.000 0.432 266 K N -0.502 119.569 120.400 -0.549 0.000 2.063 266 K HA -0.236 4.084 4.320 -0.001 0.000 0.208 266 K C 1.903 178.162 176.600 -0.568 0.000 1.048 266 K CA 1.864 57.654 56.287 -0.829 0.000 0.928 266 K CB -0.297 31.771 32.500 -0.719 0.000 0.713 266 K HN 0.499 nan 8.250 nan 0.000 0.442 267 D N 0.261 120.489 120.400 -0.288 0.000 2.097 267 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 267 D C 1.819 177.992 176.300 -0.212 0.000 0.989 267 D CA 0.744 54.666 54.000 -0.130 0.000 0.827 267 D CB 0.048 40.887 40.800 0.065 0.000 0.966 267 D HN -0.003 nan 8.370 nan 0.000 0.456 268 L N 0.480 121.471 121.223 -0.387 0.000 1.990 268 L HA -0.158 4.181 4.340 -0.001 0.000 0.213 268 L C 2.082 178.700 176.870 -0.420 0.000 1.072 268 L CA 1.709 56.132 54.840 -0.694 0.000 0.755 268 L CB -0.740 40.834 42.059 -0.809 0.000 0.889 268 L HN 0.242 nan 8.230 nan 0.000 0.432 269 L N -1.035 119.969 121.223 -0.366 0.000 2.083 269 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 269 L C 2.770 179.617 176.870 -0.039 0.000 1.083 269 L CA 1.269 56.014 54.840 -0.158 0.000 0.752 269 L CB -0.575 41.473 42.059 -0.018 0.000 0.899 269 L HN 0.276 nan 8.230 nan 0.000 0.433 270 R N -0.062 120.413 120.500 -0.042 0.000 2.096 270 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 270 R C 2.063 178.321 176.300 -0.070 0.000 1.127 270 R CA 1.231 57.355 56.100 0.040 0.000 0.968 270 R CB -0.244 30.079 30.300 0.038 0.000 0.861 270 R HN 0.486 nan 8.270 nan 0.000 0.440 271 N N 0.422 118.974 118.700 -0.246 0.000 2.250 271 N HA -0.072 4.668 4.740 -0.001 0.000 0.181 271 N C 1.851 177.269 175.510 -0.154 0.000 1.017 271 N CA 0.890 53.705 53.050 -0.393 0.000 0.866 271 N CB 0.083 37.849 38.487 -1.201 0.000 0.985 271 N HN 0.197 nan 8.380 nan 0.000 0.429 272 L N 0.661 121.828 121.223 -0.093 0.000 2.109 272 L HA 0.011 4.350 4.340 -0.001 0.000 0.207 272 L C 1.246 178.130 176.870 0.023 0.000 1.086 272 L CA 0.676 55.553 54.840 0.062 0.000 0.760 272 L CB -0.132 41.964 42.059 0.062 0.000 0.910 272 L HN 0.026 nan 8.230 nan 0.000 0.437 273 L N 0.378 121.531 121.223 -0.116 0.000 2.968 273 L HA 0.135 4.475 4.340 -0.001 0.000 0.235 273 L C 0.117 177.052 176.870 0.109 0.000 1.323 273 L CA -0.360 54.263 54.840 -0.361 0.000 1.159 273 L CB -0.209 41.600 42.059 -0.416 0.000 1.523 273 L HN 0.131 nan 8.230 nan 0.000 0.468 274 Q N -0.075 119.893 119.800 0.280 0.000 2.295 274 Q HA 0.111 4.451 4.340 -0.001 0.000 0.259 274 Q C 0.824 177.085 176.000 0.434 0.000 0.976 274 Q CA 0.160 56.139 55.803 0.294 0.000 0.923 274 Q CB 1.754 30.607 28.738 0.192 0.000 1.185 274 Q HN 0.123 nan 8.270 nan 0.000 0.410 275 V N 2.736 122.851 119.914 0.335 0.000 2.490 275 V HA -0.136 3.984 4.120 -0.001 0.000 0.250 275 V C 0.529 176.646 176.094 0.038 0.000 1.061 275 V CA 1.662 64.053 62.300 0.152 0.000 1.064 275 V CB -0.207 31.652 31.823 0.060 0.000 0.670 275 V HN 0.763 nan 8.190 nan 0.000 0.461 276 D N 0.334 120.779 120.400 0.076 0.000 2.325 276 D HA 0.125 4.764 4.640 -0.001 0.000 0.251 276 D C 1.093 177.441 176.300 0.080 0.000 1.196 276 D CA -0.344 53.685 54.000 0.048 0.000 0.866 276 D CB 1.421 42.250 40.800 0.048 0.000 1.101 276 D HN 0.214 nan 8.370 nan 0.000 0.476 277 L N 2.678 123.933 121.223 0.053 0.000 2.191 277 L HA -0.048 4.292 4.340 -0.001 0.000 0.212 277 L C 1.911 178.837 176.870 0.093 0.000 1.103 277 L CA 1.884 56.775 54.840 0.085 0.000 0.769 277 L CB -1.515 40.570 42.059 0.043 0.000 0.908 277 L HN 0.397 nan 8.230 nan 0.000 0.438 278 T N -3.268 111.326 114.554 0.067 0.000 3.007 278 T HA -0.066 4.284 4.350 -0.001 0.000 0.270 278 T C 1.542 176.293 174.700 0.084 0.000 1.107 278 T CA 1.296 63.434 62.100 0.063 0.000 1.118 278 T CB -0.335 68.559 68.868 0.043 0.000 0.889 278 T HN 0.460 nan 8.240 nan 0.000 0.506 279 K N 0.168 120.629 120.400 0.103 0.000 2.399 279 K HA 0.308 4.628 4.320 -0.001 0.000 0.204 279 K C 0.591 177.292 176.600 0.168 0.000 1.023 279 K CA -0.328 56.032 56.287 0.121 0.000 1.127 279 K CB 0.573 33.132 32.500 0.098 0.000 0.856 279 K HN 0.230 nan 8.250 nan 0.000 0.514 280 R N 0.784 121.399 120.500 0.193 0.000 2.312 280 R HA 0.194 4.534 4.340 -0.001 0.000 0.311 280 R C -0.769 175.711 176.300 0.301 0.000 1.004 280 R CA -0.621 55.628 56.100 0.249 0.000 0.902 280 R CB 0.443 30.912 30.300 0.283 0.000 1.073 280 R HN -0.160 nan 8.270 nan 0.000 0.457 281 F N 2.503 122.474 119.950 0.035 0.000 2.602 281 F HA 0.136 4.663 4.527 -0.000 0.000 0.367 281 F C 1.678 177.342 175.800 -0.227 0.000 1.126 281 F CA 1.666 59.623 58.000 -0.071 0.000 1.321 281 F CB 1.006 39.969 39.000 -0.062 0.000 1.094 281 F HN 0.906 nan 8.300 nan 0.000 0.594 282 G N 2.843 111.395 108.800 -0.414 0.000 2.258 282 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.233 282 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.233 282 G C 0.888 175.621 174.900 -0.279 0.000 1.006 282 G CA 0.435 44.984 45.100 -0.917 0.000 0.620 282 G HN 0.657 nan 8.290 nan 0.000 0.511 283 N N -0.111 118.565 118.700 -0.040 0.000 2.170 283 N HA 0.393 5.133 4.740 -0.001 0.000 0.222 283 N C 0.983 176.511 175.510 0.030 0.000 1.218 283 N CA -0.115 52.978 53.050 0.072 0.000 0.889 283 N CB 0.139 38.719 38.487 0.155 0.000 1.083 283 N HN 0.495 nan 8.380 nan 0.000 0.520 284 L N -0.392 120.819 121.223 -0.020 0.000 2.543 284 L HA 0.189 4.529 4.340 -0.001 0.000 0.231 284 L C 1.888 178.731 176.870 -0.046 0.000 1.194 284 L CA -0.539 54.290 54.840 -0.019 0.000 0.823 284 L CB 0.096 42.138 42.059 -0.029 0.000 1.374 284 L HN -0.101 nan 8.230 nan 0.000 0.507 285 K N 0.390 120.767 120.400 -0.038 0.000 2.074 285 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 285 K C 1.274 177.833 176.600 -0.067 0.000 1.048 285 K CA 2.361 58.624 56.287 -0.040 0.000 0.926 285 K CB -0.727 31.756 32.500 -0.029 0.000 0.713 285 K HN 0.709 nan 8.250 nan 0.000 0.444 286 N N -0.970 117.665 118.700 -0.108 0.000 2.398 286 N HA 0.203 4.943 4.740 -0.001 0.000 0.188 286 N C 0.968 176.373 175.510 -0.175 0.000 1.122 286 N CA 0.247 53.215 53.050 -0.136 0.000 0.866 286 N CB 0.490 38.881 38.487 -0.161 0.000 0.970 286 N HN 0.587 nan 8.380 nan 0.000 0.462 287 G N 0.791 109.486 108.800 -0.176 0.000 2.574 287 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.286 287 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.286 287 G C 0.827 175.527 174.900 -0.334 0.000 1.212 287 G CA 0.191 45.182 45.100 -0.182 0.000 0.979 287 G HN 0.168 nan 8.290 nan 0.000 0.557 288 V N 1.738 121.474 119.914 -0.298 0.000 2.720 288 V HA -0.112 4.007 4.120 -0.001 0.000 0.256 288 V C 2.417 178.256 176.094 -0.424 0.000 1.082 288 V CA 2.938 64.975 62.300 -0.438 0.000 1.101 288 V CB -0.847 30.845 31.823 -0.218 0.000 0.693 288 V HN 0.622 nan 8.190 nan 0.000 0.479 289 N N -0.178 118.323 118.700 -0.331 0.000 2.289 289 N HA -0.166 4.573 4.740 -0.001 0.000 0.184 289 N C 1.267 176.591 175.510 -0.308 0.000 1.016 289 N CA 1.227 54.096 53.050 -0.302 0.000 0.872 289 N CB -0.108 38.251 38.487 -0.214 0.000 0.973 289 N HN 0.525 nan 8.380 nan 0.000 0.433 290 D N 1.088 121.227 120.400 -0.434 0.000 2.144 290 D HA -0.086 4.554 4.640 -0.001 0.000 0.199 290 D C 1.899 177.939 176.300 -0.433 0.000 0.984 290 D CA 0.819 54.439 54.000 -0.633 0.000 0.834 290 D CB -0.020 40.018 40.800 -1.270 0.000 0.955 290 D HN 0.341 nan 8.370 nan 0.000 0.465 291 I N 0.619 120.974 120.570 -0.359 0.000 2.277 291 I HA -0.161 4.008 4.170 -0.001 0.000 0.243 291 I C 2.292 178.398 176.117 -0.017 0.000 1.094 291 I CA 0.790 62.058 61.300 -0.053 0.000 1.393 291 I CB -0.046 37.820 38.000 -0.224 0.000 1.078 291 I HN -0.148 nan 8.210 nan 0.000 0.417 292 K N 0.748 120.968 120.400 -0.300 0.000 2.097 292 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 292 K C 1.192 177.857 176.600 0.107 0.000 1.049 292 K CA 1.175 57.239 56.287 -0.370 0.000 0.933 292 K CB -0.218 31.752 32.500 -0.885 0.000 0.717 292 K HN 0.270 nan 8.250 nan 0.000 0.442 293 N N 0.299 119.038 118.700 0.066 0.000 2.322 293 N HA -0.063 4.676 4.740 -0.001 0.000 0.194 293 N C 0.072 175.733 175.510 0.252 0.000 1.126 293 N CA 0.240 53.376 53.050 0.143 0.000 0.845 293 N CB -0.079 38.426 38.487 0.030 0.000 0.976 293 N HN 0.238 nan 8.380 nan 0.000 0.475 294 H N 1.512 120.769 119.070 0.313 0.000 2.690 294 H HA 0.088 4.644 4.556 -0.001 0.000 0.365 294 H C 0.822 176.359 175.328 0.347 0.000 1.142 294 H CA 0.540 56.813 56.048 0.375 0.000 1.417 294 H CB 1.194 31.270 29.762 0.524 0.000 1.446 294 H HN -0.063 nan 8.280 nan 0.000 0.599 295 K N 2.719 123.089 120.400 -0.049 0.000 2.113 295 K HA -0.231 4.089 4.320 -0.001 0.000 0.208 295 K C 1.940 178.690 176.600 0.251 0.000 1.047 295 K CA 1.810 58.139 56.287 0.069 0.000 0.928 295 K CB -0.135 32.327 32.500 -0.064 0.000 0.716 295 K HN 0.598 nan 8.250 nan 0.000 0.446 296 W N 0.395 121.859 121.300 0.273 0.000 2.392 296 W HA -0.121 4.539 4.660 0.000 0.000 0.279 296 W C 0.883 177.306 176.519 -0.160 0.000 1.225 296 W CA 1.185 58.528 57.345 -0.003 0.000 1.233 296 W CB -0.029 29.348 29.460 -0.139 0.000 1.122 296 W HN -0.060 nan 8.180 nan 0.000 0.561 297 F N -0.120 119.981 119.950 0.252 0.000 2.660 297 F HA 0.280 4.806 4.527 -0.001 0.000 0.302 297 F C 2.065 177.888 175.800 0.038 0.000 1.103 297 F CA 0.457 58.507 58.000 0.084 0.000 1.340 297 F CB -0.924 38.319 39.000 0.404 0.000 1.048 297 F HN -0.079 nan 8.300 nan 0.000 0.551 298 A N 0.003 122.913 122.820 0.150 0.000 1.978 298 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 298 A C 2.285 179.882 177.584 0.021 0.000 1.170 298 A CA 2.300 54.398 52.037 0.102 0.000 0.636 298 A CB -1.140 17.893 19.000 0.056 0.000 0.810 298 A HN 0.375 nan 8.150 nan 0.000 0.448 299 T N -3.537 110.975 114.554 -0.071 0.000 3.129 299 T HA 0.120 4.469 4.350 -0.001 0.000 0.251 299 T C 0.589 175.200 174.700 -0.147 0.000 1.117 299 T CA 0.677 62.712 62.100 -0.108 0.000 1.034 299 T CB -0.534 68.242 68.868 -0.153 0.000 0.968 299 T HN 0.195 nan 8.240 nan 0.000 0.526 300 T N 3.597 118.036 114.554 -0.191 0.000 2.814 300 T HA 0.195 4.544 4.350 -0.001 0.000 0.297 300 T C -0.384 174.082 174.700 -0.390 0.000 0.956 300 T CA -0.347 61.519 62.100 -0.389 0.000 1.123 300 T CB 0.833 69.287 68.868 -0.690 0.000 0.902 300 T HN 0.209 nan 8.240 nan 0.000 0.528 301 D N 2.436 122.673 120.400 -0.271 0.000 2.468 301 D HA 0.133 4.773 4.640 -0.001 0.000 0.218 301 D C 0.299 176.547 176.300 -0.087 0.000 1.155 301 D CA -0.718 53.216 54.000 -0.110 0.000 0.924 301 D CB 0.256 41.036 40.800 -0.033 0.000 1.029 301 D HN 0.598 nan 8.370 nan 0.000 0.515 302 W N 2.786 124.119 121.300 0.055 0.000 2.358 302 W HA -0.142 4.517 4.660 -0.001 0.000 0.303 302 W C 1.919 178.491 176.519 0.089 0.000 1.208 302 W CA -0.068 57.313 57.345 0.060 0.000 1.274 302 W CB -0.165 29.309 29.460 0.023 0.000 1.138 302 W HN 0.414 nan 8.180 nan 0.000 0.515 303 I N 0.525 121.259 120.570 0.273 0.000 2.202 303 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 303 I C 2.554 178.787 176.117 0.192 0.000 1.091 303 I CA 1.650 63.069 61.300 0.199 0.000 1.368 303 I CB -1.558 36.515 38.000 0.121 0.000 1.058 303 I HN -0.035 nan 8.210 nan 0.000 0.410 304 A N 0.358 123.259 122.820 0.134 0.000 1.940 304 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 304 A C 2.397 180.069 177.584 0.147 0.000 1.176 304 A CA 1.604 53.703 52.037 0.105 0.000 0.631 304 A CB -0.895 18.145 19.000 0.067 0.000 0.814 304 A HN 0.401 nan 8.150 nan 0.000 0.446 305 I N -2.066 118.608 120.570 0.174 0.000 2.179 305 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 305 I C 2.479 178.820 176.117 0.375 0.000 1.088 305 I CA 1.878 63.327 61.300 0.248 0.000 1.357 305 I CB -0.477 37.584 38.000 0.101 0.000 1.051 305 I HN 0.582 nan 8.210 nan 0.000 0.409 306 Y N 1.854 122.293 120.300 0.231 0.000 2.207 306 Y HA -0.287 4.263 4.550 -0.001 0.000 0.287 306 Y C 2.422 178.260 175.900 -0.103 0.000 1.156 306 Y CA 1.675 59.841 58.100 0.111 0.000 1.182 306 Y CB -0.149 38.299 38.460 -0.020 0.000 0.979 306 Y HN 0.209 nan 8.280 nan 0.000 0.521 307 Q N 0.171 119.894 119.800 -0.128 0.000 2.444 307 Q HA 0.057 4.396 4.340 -0.001 0.000 0.206 307 Q C 0.025 175.872 176.000 -0.255 0.000 0.948 307 Q CA 0.435 56.087 55.803 -0.253 0.000 0.946 307 Q CB 0.198 28.907 28.738 -0.048 0.000 1.027 307 Q HN 0.448 nan 8.270 nan 0.000 0.513 308 R N -0.135 120.242 120.500 -0.204 0.000 3.531 308 R HA -0.191 4.149 4.340 -0.001 0.000 0.280 308 R C 0.076 176.321 176.300 -0.092 0.000 1.130 308 R CA 0.657 56.540 56.100 -0.361 0.000 0.757 308 R CB -1.500 28.357 30.300 -0.739 0.000 1.218 308 R HN 0.161 nan 8.270 nan 0.000 0.454 309 K N 0.039 120.464 120.400 0.041 0.000 2.358 309 K HA 0.156 4.475 4.320 -0.001 0.000 0.197 309 K C 0.121 176.784 176.600 0.105 0.000 1.025 309 K CA 0.113 56.429 56.287 0.049 0.000 1.104 309 K CB 1.019 33.529 32.500 0.017 0.000 0.855 309 K HN -0.039 nan 8.250 nan 0.000 0.531 310 V N 2.300 122.351 119.914 0.228 0.000 2.465 310 V HA 0.100 4.219 4.120 -0.001 0.000 0.279 310 V C 0.300 176.478 176.094 0.139 0.000 1.045 310 V CA -0.776 61.631 62.300 0.178 0.000 0.938 310 V CB 1.270 33.236 31.823 0.238 0.000 0.986 310 V HN 0.168 nan 8.190 nan 0.000 0.467 311 E N 2.882 123.052 120.200 -0.049 0.000 2.366 311 E HA 0.358 4.707 4.350 -0.001 0.000 0.266 311 E C 0.264 176.592 176.600 -0.454 0.000 1.015 311 E CA -0.184 56.121 56.400 -0.158 0.000 0.906 311 E CB 1.013 30.613 29.700 -0.166 0.000 0.979 311 E HN 0.857 nan 8.360 nan 0.000 0.443 312 A N 5.582 128.091 122.820 -0.517 0.000 2.425 312 A HA 0.143 4.462 4.320 -0.001 0.000 0.249 312 A C -1.255 175.849 177.584 -0.801 0.000 1.084 312 A CA -1.084 50.349 52.037 -1.007 0.000 0.781 312 A CB 0.080 18.751 19.000 -0.549 0.000 1.019 312 A HN 0.512 nan 8.150 nan 0.000 0.490 313 P HA 0.016 nan 4.420 nan 0.000 0.229 313 P C -0.228 176.751 177.300 -0.536 0.000 1.160 313 P CA 1.025 63.679 63.100 -0.744 0.000 0.777 313 P CB 0.012 31.139 31.700 -0.956 0.000 0.814 314 F N 0.301 119.870 119.950 -0.635 0.000 2.630 314 F HA 0.477 5.004 4.527 -0.000 0.000 0.325 314 F C -1.605 174.050 175.800 -0.241 0.000 1.184 314 F CA -1.263 56.500 58.000 -0.395 0.000 1.011 314 F CB 1.155 39.934 39.000 -0.369 0.000 1.268 314 F HN -0.426 nan 8.300 nan 0.000 0.480 315 I N 7.943 128.013 120.570 -0.833 0.000 2.362 315 I HA 0.457 4.627 4.170 -0.001 0.000 0.289 315 I C -2.123 173.412 176.117 -0.970 0.000 0.994 315 I CA -2.078 58.815 61.300 -0.678 0.000 1.158 315 I CB 1.224 39.012 38.000 -0.354 0.000 1.315 315 I HN 0.421 nan 8.210 nan 0.000 0.451 316 P HA 0.143 nan 4.420 nan 0.000 0.272 316 P C -0.786 176.417 177.300 -0.162 0.000 1.240 316 P CA -0.611 62.203 63.100 -0.478 0.000 0.791 316 P CB 0.436 32.062 31.700 -0.124 0.000 0.978 317 K N 1.313 121.706 120.400 -0.011 0.000 2.412 317 K HA 0.167 4.487 4.320 -0.001 0.000 0.281 317 K C -0.493 176.198 176.600 0.151 0.000 1.027 317 K CA 0.312 56.635 56.287 0.059 0.000 0.989 317 K CB -0.163 32.381 32.500 0.074 0.000 0.935 317 K HN 0.505 nan 8.250 nan 0.000 0.475 318 F N 3.113 123.056 119.950 -0.011 0.000 2.382 318 F HA 0.204 4.731 4.527 -0.001 0.000 0.361 318 F C 0.425 176.238 175.800 0.021 0.000 1.109 318 F CA -0.517 57.489 58.000 0.010 0.000 1.031 318 F CB 0.780 39.777 39.000 -0.006 0.000 1.234 318 F HN 0.368 nan 8.300 nan 0.000 0.445 319 K N 4.962 125.103 120.400 -0.432 0.000 2.576 319 K HA 0.494 4.814 4.320 -0.001 0.000 0.209 319 K C 0.268 176.531 176.600 -0.561 0.000 1.049 319 K CA 0.081 56.151 56.287 -0.362 0.000 1.140 319 K CB 0.449 32.854 32.500 -0.158 0.000 0.871 319 K HN 0.882 nan 8.250 nan 0.000 0.479 320 G N 2.600 110.632 108.800 -1.280 0.000 2.525 320 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.685 320 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.685 320 G C -3.195 171.330 174.900 -0.625 0.000 1.290 320 G CA -1.277 43.287 45.100 -0.893 0.000 0.915 320 G HN -0.027 nan 8.290 nan 0.000 0.548 321 P HA 0.464 nan 4.420 nan 0.000 0.281 321 P C 1.005 178.129 177.300 -0.294 0.000 1.252 321 P CA 1.439 64.545 63.100 0.011 0.000 0.778 321 P CB 1.041 32.850 31.700 0.181 0.000 0.895 322 G N 2.429 110.932 108.800 -0.495 0.000 2.213 322 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.236 322 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.236 322 G C 0.119 174.892 174.900 -0.211 0.000 0.991 322 G CA 0.202 44.880 45.100 -0.704 0.000 0.629 322 G HN 0.699 nan 8.290 nan 0.000 0.517 323 D N 1.069 121.421 120.400 -0.079 0.000 2.455 323 D HA 0.454 5.094 4.640 -0.001 0.000 0.241 323 D C 1.396 177.810 176.300 0.190 0.000 1.138 323 D CA 1.282 55.288 54.000 0.011 0.000 0.877 323 D CB 0.705 41.463 40.800 -0.070 0.000 1.187 323 D HN 0.470 nan 8.370 nan 0.000 0.451 324 T N -0.549 114.122 114.554 0.195 0.000 3.380 324 T HA 0.141 4.490 4.350 -0.001 0.000 0.289 324 T C 1.102 176.009 174.700 0.344 0.000 1.012 324 T CA 0.070 62.383 62.100 0.354 0.000 0.944 324 T CB -0.436 68.557 68.868 0.209 0.000 1.172 324 T HN 0.246 nan 8.240 nan 0.000 0.502 325 S N 1.216 117.056 115.700 0.233 0.000 2.489 325 S HA 0.016 4.485 4.470 -0.001 0.000 0.228 325 S C 1.512 176.205 174.600 0.155 0.000 0.995 325 S CA 0.012 58.310 58.200 0.164 0.000 0.934 325 S CB -0.437 62.824 63.200 0.102 0.000 0.771 325 S HN 0.463 nan 8.310 nan 0.000 0.522 326 N N 0.608 119.413 118.700 0.174 0.000 2.398 326 N HA 0.279 5.019 4.740 -0.001 0.000 0.188 326 N C -0.890 174.509 175.510 -0.185 0.000 1.122 326 N CA 0.268 53.320 53.050 0.004 0.000 0.866 326 N CB -0.023 38.459 38.487 -0.009 0.000 0.970 326 N HN 0.411 nan 8.380 nan 0.000 0.462 327 F N 0.549 120.580 119.950 0.134 0.000 2.492 327 F HA 0.289 4.815 4.527 -0.001 0.000 0.327 327 F C 0.668 176.545 175.800 0.129 0.000 1.079 327 F CA -1.171 56.925 58.000 0.161 0.000 0.967 327 F CB 1.132 40.264 39.000 0.221 0.000 1.169 327 F HN -0.253 nan 8.300 nan 0.000 0.472 328 D N 0.885 121.467 120.400 0.303 0.000 2.360 328 D HA 0.122 4.761 4.640 -0.001 0.000 0.242 328 D C -0.644 175.679 176.300 0.038 0.000 1.184 328 D CA 0.053 54.100 54.000 0.078 0.000 0.930 328 D CB 0.533 41.277 40.800 -0.093 0.000 1.161 328 D HN 0.314 nan 8.370 nan 0.000 0.447 329 D N 0.134 120.467 120.400 -0.112 0.000 2.210 329 D HA 0.261 4.900 4.640 -0.001 0.000 0.249 329 D C -0.465 175.671 176.300 -0.274 0.000 1.062 329 D CA 0.016 53.983 54.000 -0.055 0.000 0.891 329 D CB 0.694 41.487 40.800 -0.012 0.000 1.186 329 D HN 0.240 nan 8.370 nan 0.000 0.432 330 Y N -0.099 120.226 120.300 0.042 0.000 2.499 330 Y HA 0.171 4.721 4.550 -0.001 0.000 0.347 330 Y C 0.671 176.582 175.900 0.018 0.000 0.987 330 Y CA -1.065 57.051 58.100 0.027 0.000 1.044 330 Y CB 1.392 39.864 38.460 0.019 0.000 1.245 330 Y HN 0.244 nan 8.280 nan 0.000 0.461 331 E N 2.622 122.917 120.200 0.158 0.000 2.415 331 E HA 0.020 4.370 4.350 -0.001 0.000 0.260 331 E C -0.687 175.968 176.600 0.091 0.000 1.016 331 E CA -0.306 56.151 56.400 0.094 0.000 0.924 331 E CB 0.538 30.279 29.700 0.069 0.000 0.961 331 E HN 0.435 nan 8.360 nan 0.000 0.459 332 E N 3.392 123.632 120.200 0.066 0.000 2.349 332 E HA 0.217 4.567 4.350 -0.001 0.000 0.265 332 E C -0.613 176.007 176.600 0.034 0.000 1.064 332 E CA -0.137 56.292 56.400 0.049 0.000 0.886 332 E CB 1.466 31.191 29.700 0.042 0.000 1.036 332 E HN 0.462 nan 8.360 nan 0.000 0.413 333 E N 0.911 121.126 120.200 0.024 0.000 2.321 333 E HA 0.140 4.490 4.350 -0.001 0.000 0.281 333 E C -1.289 175.320 176.600 0.016 0.000 0.910 333 E CA -0.474 55.937 56.400 0.018 0.000 0.770 333 E CB 1.071 30.778 29.700 0.012 0.000 1.225 333 E HN 0.134 nan 8.360 nan 0.000 0.417 334 E N 3.052 123.263 120.200 0.018 0.000 2.414 334 E HA 0.076 4.426 4.350 -0.001 0.000 0.263 334 E C 0.095 176.709 176.600 0.023 0.000 1.000 334 E CA 0.052 56.465 56.400 0.022 0.000 0.914 334 E CB 0.547 30.260 29.700 0.022 0.000 0.948 334 E HN 0.384 nan 8.360 nan 0.000 0.444 335 I N 4.214 124.805 120.570 0.035 0.000 2.291 335 I HA 0.085 4.255 4.170 -0.001 0.000 0.292 335 I C 0.890 177.041 176.117 0.056 0.000 1.064 335 I CA -0.123 61.205 61.300 0.047 0.000 1.269 335 I CB -0.103 37.947 38.000 0.083 0.000 1.418 335 I HN 0.287 nan 8.210 nan 0.000 0.485 336 R N 5.944 126.469 120.500 0.041 0.000 2.393 336 R HA 0.793 5.132 4.340 -0.001 0.000 0.310 336 R C -1.102 175.228 176.300 0.050 0.000 0.968 336 R CA -0.615 55.510 56.100 0.042 0.000 0.867 336 R CB 1.548 31.864 30.300 0.027 0.000 1.124 336 R HN 0.219 nan 8.270 nan 0.000 0.450 340 N N 2.846 121.557 118.700 0.019 0.000 2.443 340 N HA 0.256 4.995 4.740 -0.001 0.000 0.295 340 N C -0.451 175.073 175.510 0.024 0.000 1.076 340 N CA -0.400 52.662 53.050 0.020 0.000 0.919 340 N CB 1.927 40.425 38.487 0.017 0.000 1.176 340 N HN 0.188 nan 8.380 nan 0.000 0.487 341 E N 1.606 121.822 120.200 0.027 0.000 2.324 341 E HA 0.030 4.380 4.350 -0.001 0.000 0.271 341 E C -0.888 175.733 176.600 0.034 0.000 1.028 341 E CA -0.095 56.325 56.400 0.033 0.000 0.890 341 E CB 0.481 30.204 29.700 0.040 0.000 1.004 341 E HN 0.149 nan 8.360 nan 0.000 0.431 342 K N 2.552 122.971 120.400 0.032 0.000 2.156 342 K HA 0.233 4.553 4.320 -0.001 0.000 0.271 342 K C -0.463 176.186 176.600 0.081 0.000 0.995 342 K CA -0.325 55.986 56.287 0.040 0.000 0.890 342 K CB 1.077 33.587 32.500 0.018 0.000 1.073 342 K HN 0.658 nan 8.250 nan 0.000 0.454 343 C N 2.290 121.652 119.300 0.104 0.000 4.235 343 C HA -0.144 4.316 4.460 -0.001 0.000 0.301 343 C C 1.858 176.971 174.990 0.205 0.000 1.409 343 C CA 0.505 59.626 59.018 0.171 0.000 2.024 343 C CB -2.429 25.512 27.740 0.334 0.000 1.286 343 C HN 1.097 nan 8.230 nan 0.000 0.746 344 G N 1.714 110.587 108.800 0.122 0.000 2.476 344 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 344 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 344 G C 1.414 176.373 174.900 0.098 0.000 1.164 344 G CA 1.241 46.410 45.100 0.113 0.000 0.768 344 G HN 0.877 nan 8.290 nan 0.000 0.560 345 K N 0.353 120.782 120.400 0.047 0.000 2.097 345 K HA 0.060 4.380 4.320 -0.001 0.000 0.205 345 K C 2.102 178.675 176.600 -0.045 0.000 1.050 345 K CA 1.555 57.846 56.287 0.007 0.000 0.938 345 K CB -0.249 32.245 32.500 -0.010 0.000 0.718 345 K HN 0.239 nan 8.250 nan 0.000 0.442 346 E N 0.228 120.361 120.200 -0.112 0.000 2.204 346 E HA -0.090 4.259 4.350 -0.001 0.000 0.195 346 E C 0.515 176.777 176.600 -0.563 0.000 0.990 346 E CA 1.125 57.303 56.400 -0.370 0.000 0.821 346 E CB -0.038 29.336 29.700 -0.543 0.000 0.750 346 E HN 0.401 nan 8.360 nan 0.000 0.477 347 F N -0.654 119.300 119.950 0.006 0.000 2.735 347 F HA 0.188 4.714 4.527 -0.001 0.000 0.304 347 F C 1.720 177.574 175.800 0.090 0.000 1.119 347 F CA -0.139 57.883 58.000 0.036 0.000 1.280 347 F CB 0.209 39.184 39.000 -0.042 0.000 0.994 347 F HN -0.060 nan 8.300 nan 0.000 0.520 348 S N 0.338 116.128 115.700 0.151 0.000 2.383 348 S HA -0.276 4.193 4.470 -0.001 0.000 0.229 348 S C 1.760 176.436 174.600 0.127 0.000 1.030 348 S CA 1.698 59.972 58.200 0.123 0.000 1.002 348 S CB -0.554 62.681 63.200 0.059 0.000 0.829 348 S HN 0.685 nan 8.310 nan 0.000 0.467 349 E N -0.397 119.871 120.200 0.113 0.000 2.481 349 E HA 0.122 4.471 4.350 -0.001 0.000 0.195 349 E C 0.596 177.269 176.600 0.122 0.000 1.047 349 E CA -0.436 56.010 56.400 0.078 0.000 0.867 349 E CB -0.257 29.455 29.700 0.021 0.000 0.858 349 E HN 0.570 nan 8.360 nan 0.000 0.513 350 F N 0.000 120.004 119.950 0.090 0.000 2.286 350 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 350 F CA 0.000 58.063 58.000 0.105 0.000 1.383 350 F CB 0.000 39.104 39.000 0.173 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574