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 1xjl_1_B DATA FIRST_RESID 21 DATA SEQUENCE PSAYGSVKAY TNFDAERDAL NIETAIKTKG VDEVTIVNIL TNRSNEQRQD DATA SEQUENCE IAFAYQRRTK KELASALKSA LSGHLETVIL GLLKTPAQYD ASELKASMKG DATA SEQUENCE LGTDEDSLIE IICSRTNQEL QEINRVYKEM YKTDLEKDII SDTSGDFRKL DATA SEQUENCE MVALAKGRRA EDGSVIDYEL IDQDARDLYD AGVKRKGTDV PKWISIMTER DATA SEQUENCE SVPHLQKVFD RYKSYSPYDM LESIRKEVKG DLENAFLNLV QCIQNKPLYF DATA SEQUENCE ADRLYDSMKG KGTRDKVLIR IMVSRSEVDM LKIRSEFKRK YGKSLYYYIQ DATA SEQUENCE QDTKGDYQKA LLYLCGGDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.300 177.300 0.000 0.000 1.155 21 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 21 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 22 S N 0.776 116.485 115.700 0.015 0.000 2.531 22 S HA 0.484 4.953 4.470 -0.001 0.000 0.279 22 S C 1.213 175.800 174.600 -0.021 0.000 1.305 22 S CA 0.278 58.500 58.200 0.036 0.000 1.058 22 S CB 0.633 63.881 63.200 0.080 0.000 0.899 22 S HN 0.542 nan 8.310 nan 0.000 0.493 23 A N 4.515 127.270 122.820 -0.109 0.000 2.218 23 A HA 0.222 4.542 4.320 -0.001 0.000 0.209 23 A C 0.726 178.068 177.584 -0.403 0.000 1.168 23 A CA 0.338 52.200 52.037 -0.292 0.000 0.804 23 A CB -0.332 18.406 19.000 -0.436 0.000 0.834 23 A HN 0.925 nan 8.150 nan 0.000 0.482 24 Y N -0.064 120.247 120.300 0.019 0.000 2.493 24 Y HA 0.332 4.881 4.550 -0.001 0.000 0.275 24 Y C 1.648 177.559 175.900 0.018 0.000 1.183 24 Y CA -0.426 57.688 58.100 0.023 0.000 1.258 24 Y CB -0.055 38.424 38.460 0.032 0.000 1.108 24 Y HN 0.281 nan 8.280 nan 0.000 0.521 25 G N 0.074 108.928 108.800 0.090 0.000 2.616 25 G HA2 0.263 4.222 3.960 -0.001 0.000 0.268 25 G HA3 0.263 4.222 3.960 -0.001 0.000 0.268 25 G C 0.872 175.798 174.900 0.043 0.000 1.213 25 G CA 0.174 45.308 45.100 0.058 0.000 0.926 25 G HN 0.289 nan 8.290 nan 0.000 0.523 26 S N -1.953 113.765 115.700 0.031 0.000 2.527 26 S HA 0.159 4.629 4.470 -0.001 0.000 0.227 26 S C 0.566 175.176 174.600 0.017 0.000 1.059 26 S CA 0.009 58.228 58.200 0.032 0.000 0.919 26 S CB 0.252 63.475 63.200 0.038 0.000 0.805 26 S HN 0.324 nan 8.310 nan 0.000 0.500 27 V N 2.853 122.769 119.914 0.003 0.000 2.383 27 V HA 0.503 4.623 4.120 -0.001 0.000 0.275 27 V C -0.283 175.798 176.094 -0.021 0.000 1.036 27 V CA -0.415 61.876 62.300 -0.015 0.000 0.889 27 V CB 1.161 32.967 31.823 -0.028 0.000 0.985 27 V HN 0.329 nan 8.190 nan 0.000 0.459 28 K N 2.597 122.984 120.400 -0.022 0.000 2.400 28 K HA 0.788 5.108 4.320 -0.001 0.000 0.246 28 K C -0.223 176.365 176.600 -0.021 0.000 0.995 28 K CA -0.823 55.452 56.287 -0.021 0.000 0.840 28 K CB 2.221 34.715 32.500 -0.010 0.000 1.293 28 K HN 0.729 nan 8.250 nan 0.000 0.445 29 A N 1.503 124.303 122.820 -0.032 0.000 2.567 29 A HA -0.097 4.223 4.320 -0.001 0.000 0.240 29 A C -0.596 177.013 177.584 0.041 0.000 1.053 29 A CA 0.333 52.342 52.037 -0.047 0.000 0.755 29 A CB -0.476 18.483 19.000 -0.069 0.000 0.978 29 A HN 0.758 nan 8.150 nan 0.000 0.507 30 Y N 3.716 123.945 120.300 -0.118 0.000 2.605 30 Y HA 0.061 4.611 4.550 -0.001 0.000 0.336 30 Y C 1.835 177.743 175.900 0.014 0.000 1.111 30 Y CA 0.509 58.585 58.100 -0.040 0.000 1.422 30 Y CB 0.554 39.013 38.460 -0.003 0.000 1.193 30 Y HN 1.073 nan 8.280 nan 0.000 0.526 31 T N 3.781 118.343 114.554 0.013 0.000 2.364 31 T HA -0.341 4.008 4.350 -0.001 0.000 0.234 31 T C 0.769 175.311 174.700 -0.264 0.000 1.421 31 T CA 1.966 63.990 62.100 -0.127 0.000 1.176 31 T CB -0.491 68.326 68.868 -0.084 0.000 0.859 31 T HN 0.716 nan 8.240 nan 0.000 0.407 32 N N 1.218 119.606 118.700 -0.520 0.000 2.420 32 N HA 0.334 5.074 4.740 -0.001 0.000 0.249 32 N C -1.384 173.842 175.510 -0.472 0.000 1.033 32 N CA -0.279 52.538 53.050 -0.389 0.000 0.944 32 N CB 0.395 38.702 38.487 -0.300 0.000 1.113 32 N HN 0.496 nan 8.380 nan 0.000 0.502 33 F N 2.937 122.703 119.950 -0.306 0.000 2.576 33 F HA 0.431 4.958 4.527 -0.000 0.000 0.313 33 F C -1.280 174.495 175.800 -0.042 0.000 1.078 33 F CA -0.838 57.079 58.000 -0.138 0.000 0.921 33 F CB 1.770 40.749 39.000 -0.034 0.000 1.232 33 F HN 0.226 nan 8.300 nan 0.000 0.459 34 D N 3.990 123.777 120.400 -1.021 0.000 2.763 34 D HA 0.375 5.015 4.640 -0.001 0.000 0.235 34 D C 0.050 175.722 176.300 -1.047 0.000 1.334 34 D CA 0.017 53.471 54.000 -0.910 0.000 0.950 34 D CB 2.286 42.870 40.800 -0.361 0.000 1.433 34 D HN 0.790 nan 8.370 nan 0.000 0.580 35 A N 4.243 126.477 122.820 -0.977 0.000 1.845 35 A HA -0.169 4.150 4.320 -0.001 0.000 0.215 35 A C 1.698 179.224 177.584 -0.097 0.000 1.195 35 A CA 1.406 53.254 52.037 -0.316 0.000 0.616 35 A CB -0.418 18.601 19.000 0.031 0.000 0.832 35 A HN 0.748 nan 8.150 nan 0.000 0.443 36 E N -0.200 119.945 120.200 -0.091 0.000 2.130 36 E HA -0.295 4.055 4.350 -0.001 0.000 0.196 36 E C 2.212 178.791 176.600 -0.035 0.000 0.998 36 E CA 1.676 58.053 56.400 -0.038 0.000 0.806 36 E CB -0.309 29.365 29.700 -0.043 0.000 0.738 36 E HN 0.819 nan 8.360 nan 0.000 0.459 37 R N 1.130 121.591 120.500 -0.065 0.000 2.066 37 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 37 R C 1.746 178.055 176.300 0.015 0.000 1.131 37 R CA 1.568 57.651 56.100 -0.029 0.000 0.955 37 R CB -0.365 29.911 30.300 -0.040 0.000 0.851 37 R HN -0.004 nan 8.270 nan 0.000 0.432 38 D N 1.488 121.906 120.400 0.030 0.000 2.092 38 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 38 D C 2.114 178.484 176.300 0.118 0.000 0.994 38 D CA 1.948 56.005 54.000 0.096 0.000 0.828 38 D CB -0.448 40.454 40.800 0.170 0.000 0.963 38 D HN 0.398 nan 8.370 nan 0.000 0.450 39 A N 1.003 123.903 122.820 0.134 0.000 1.892 39 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 39 A C 2.218 179.904 177.584 0.170 0.000 1.188 39 A CA 1.555 53.725 52.037 0.222 0.000 0.631 39 A CB -0.930 18.173 19.000 0.172 0.000 0.822 39 A HN 0.266 nan 8.150 nan 0.000 0.447 40 L N 0.704 121.963 121.223 0.060 0.000 1.989 40 L HA -0.226 4.113 4.340 -0.001 0.000 0.211 40 L C 1.998 178.901 176.870 0.055 0.000 1.071 40 L CA 2.528 57.381 54.840 0.021 0.000 0.749 40 L CB -0.907 41.150 42.059 -0.003 0.000 0.890 40 L HN 0.418 nan 8.230 nan 0.000 0.431 41 N N 0.006 118.742 118.700 0.060 0.000 2.149 41 N HA -0.203 4.537 4.740 -0.001 0.000 0.188 41 N C 1.858 177.416 175.510 0.079 0.000 1.019 41 N CA 1.868 54.953 53.050 0.059 0.000 0.857 41 N CB -0.291 38.228 38.487 0.053 0.000 0.997 41 N HN 0.350 nan 8.380 nan 0.000 0.426 42 I N 1.757 122.397 120.570 0.116 0.000 2.099 42 I HA -0.220 3.950 4.170 -0.001 0.000 0.239 42 I C 2.481 178.699 176.117 0.168 0.000 1.066 42 I CA 1.118 62.492 61.300 0.123 0.000 1.324 42 I CB -1.342 36.737 38.000 0.132 0.000 1.037 42 I HN 0.269 nan 8.210 nan 0.000 0.401 43 E N 0.642 121.017 120.200 0.290 0.000 2.097 43 E HA -0.243 4.107 4.350 -0.001 0.000 0.196 43 E C 2.035 178.703 176.600 0.113 0.000 1.000 43 E CA 2.408 58.965 56.400 0.262 0.000 0.804 43 E CB 0.099 29.862 29.700 0.104 0.000 0.740 43 E HN 0.480 nan 8.360 nan 0.000 0.454 44 T N 0.609 115.207 114.554 0.074 0.000 2.652 44 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 44 T C 1.923 176.650 174.700 0.044 0.000 1.039 44 T CA 1.589 63.715 62.100 0.043 0.000 1.153 44 T CB -0.399 68.488 68.868 0.032 0.000 0.863 44 T HN 0.354 nan 8.240 nan 0.000 0.428 45 A N 0.659 123.509 122.820 0.050 0.000 2.019 45 A HA 0.056 4.376 4.320 -0.001 0.000 0.219 45 A C 2.284 179.892 177.584 0.040 0.000 1.164 45 A CA 0.944 53.005 52.037 0.040 0.000 0.644 45 A CB -0.738 18.284 19.000 0.037 0.000 0.805 45 A HN 0.543 nan 8.150 nan 0.000 0.449 46 I N -0.954 119.650 120.570 0.057 0.000 2.406 46 I HA -0.148 4.022 4.170 -0.001 0.000 0.249 46 I C 2.068 178.212 176.117 0.045 0.000 1.122 46 I CA 0.895 62.227 61.300 0.054 0.000 1.431 46 I CB -0.113 37.939 38.000 0.086 0.000 1.087 46 I HN 0.143 nan 8.210 nan 0.000 0.424 47 K N 0.419 120.847 120.400 0.047 0.000 2.167 47 K HA 0.055 4.375 4.320 -0.001 0.000 0.203 47 K C 0.875 177.488 176.600 0.022 0.000 1.052 47 K CA 0.437 56.743 56.287 0.032 0.000 0.956 47 K CB -0.652 31.864 32.500 0.026 0.000 0.735 47 K HN 0.241 nan 8.250 nan 0.000 0.451 48 T N 2.674 117.241 114.554 0.022 0.000 2.854 48 T HA -0.055 4.294 4.350 -0.001 0.000 0.336 48 T C 0.361 175.069 174.700 0.014 0.000 1.095 48 T CA 0.335 62.446 62.100 0.017 0.000 1.118 48 T CB 0.397 69.276 68.868 0.018 0.000 1.025 48 T HN 0.054 nan 8.240 nan 0.000 0.549 49 K N 1.577 121.983 120.400 0.011 0.000 2.412 49 K HA 0.302 4.622 4.320 -0.001 0.000 0.284 49 K C 1.392 177.997 176.600 0.008 0.000 1.046 49 K CA 0.602 56.894 56.287 0.008 0.000 0.999 49 K CB 0.193 32.697 32.500 0.007 0.000 0.941 49 K HN 0.947 nan 8.250 nan 0.000 0.474 50 G N 1.344 110.149 108.800 0.007 0.000 2.184 50 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.264 50 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.264 50 G C 0.063 174.967 174.900 0.008 0.000 0.975 50 G CA -0.195 44.908 45.100 0.006 0.000 0.642 50 G HN 0.600 nan 8.290 nan 0.000 0.536 51 V N -0.680 119.240 119.914 0.011 0.000 3.553 51 V HA -0.176 3.944 4.120 -0.001 0.000 0.508 51 V C 0.315 176.419 176.094 0.016 0.000 0.682 51 V CA 0.870 63.179 62.300 0.014 0.000 2.060 51 V CB -0.156 31.673 31.823 0.011 0.000 2.485 51 V HN 0.922 nan 8.190 nan 0.000 0.510 52 D N 2.809 123.221 120.400 0.020 0.000 2.638 52 D HA 0.428 5.067 4.640 -0.001 0.000 0.245 52 D C 1.001 177.316 176.300 0.024 0.000 1.176 52 D CA -0.286 53.727 54.000 0.022 0.000 0.996 52 D CB 0.934 41.748 40.800 0.024 0.000 1.012 52 D HN 0.616 nan 8.370 nan 0.000 0.515 53 E N 0.389 120.603 120.200 0.023 0.000 2.070 53 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 53 E C 2.185 178.807 176.600 0.038 0.000 1.004 53 E CA 1.145 57.562 56.400 0.027 0.000 0.805 53 E CB -0.148 29.569 29.700 0.028 0.000 0.744 53 E HN 0.282 nan 8.360 nan 0.000 0.451 54 V N 0.944 120.882 119.914 0.040 0.000 2.250 54 V HA -0.384 3.735 4.120 -0.001 0.000 0.253 54 V C 2.235 178.360 176.094 0.052 0.000 1.065 54 V CA 2.467 64.799 62.300 0.054 0.000 1.039 54 V CB -1.136 30.715 31.823 0.047 0.000 0.647 54 V HN 0.373 nan 8.190 nan 0.000 0.446 55 T N 0.141 114.716 114.554 0.035 0.000 2.674 55 T HA -0.143 4.206 4.350 -0.001 0.000 0.265 55 T C 1.797 176.506 174.700 0.015 0.000 1.039 55 T CA 2.028 64.142 62.100 0.023 0.000 1.150 55 T CB -0.362 68.520 68.868 0.024 0.000 0.864 55 T HN 0.383 nan 8.240 nan 0.000 0.427 56 I N 0.752 121.334 120.570 0.019 0.000 2.194 56 I HA -0.188 3.982 4.170 -0.001 0.000 0.246 56 I C 2.468 178.587 176.117 0.005 0.000 1.093 56 I CA 1.003 62.309 61.300 0.009 0.000 1.355 56 I CB -0.566 37.438 38.000 0.007 0.000 1.046 56 I HN 0.102 nan 8.210 nan 0.000 0.413 57 V N 1.002 120.934 119.914 0.029 0.000 2.244 57 V HA -0.264 3.856 4.120 -0.001 0.000 0.244 57 V C 2.215 178.310 176.094 0.003 0.000 1.042 57 V CA 1.963 64.295 62.300 0.053 0.000 1.006 57 V CB -0.807 31.089 31.823 0.121 0.000 0.641 57 V HN 0.441 nan 8.190 nan 0.000 0.446 58 N N 0.103 118.800 118.700 -0.004 0.000 2.132 58 N HA -0.185 4.555 4.740 -0.001 0.000 0.191 58 N C 1.678 177.049 175.510 -0.232 0.000 1.015 58 N CA 1.907 54.862 53.050 -0.159 0.000 0.864 58 N CB -0.270 38.172 38.487 -0.075 0.000 1.006 58 N HN 0.482 nan 8.380 nan 0.000 0.430 59 I N 0.634 121.128 120.570 -0.127 0.000 2.188 59 I HA -0.164 4.006 4.170 -0.001 0.000 0.237 59 I C 2.178 178.225 176.117 -0.116 0.000 1.073 59 I CA 0.605 61.835 61.300 -0.117 0.000 1.359 59 I CB -0.390 37.592 38.000 -0.031 0.000 1.083 59 I HN -0.006 nan 8.210 nan 0.000 0.412 60 L N 0.763 121.943 121.223 -0.072 0.000 2.127 60 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 60 L C 2.650 179.466 176.870 -0.091 0.000 1.089 60 L CA 1.951 56.752 54.840 -0.064 0.000 0.757 60 L CB -1.063 40.970 42.059 -0.044 0.000 0.899 60 L HN 0.483 nan 8.230 nan 0.000 0.434 61 T N -4.769 109.717 114.554 -0.112 0.000 3.118 61 T HA -0.081 4.269 4.350 -0.001 0.000 0.260 61 T C 1.274 175.859 174.700 -0.192 0.000 1.139 61 T CA 0.476 62.510 62.100 -0.111 0.000 1.085 61 T CB -0.185 68.660 68.868 -0.037 0.000 0.934 61 T HN 0.236 nan 8.240 nan 0.000 0.518 62 N N 1.096 119.644 118.700 -0.254 0.000 2.401 62 N HA 0.161 4.901 4.740 -0.001 0.000 0.264 62 N C -0.802 174.577 175.510 -0.219 0.000 1.238 62 N CA -0.204 52.677 53.050 -0.282 0.000 0.889 62 N CB 0.418 38.645 38.487 -0.433 0.000 1.196 62 N HN 0.233 nan 8.380 nan 0.000 0.511 63 R N 0.547 120.958 120.500 -0.148 0.000 2.686 63 R HA 0.252 4.592 4.340 -0.001 0.000 0.283 63 R C 0.162 176.388 176.300 -0.124 0.000 0.978 63 R CA -0.494 55.531 56.100 -0.125 0.000 0.897 63 R CB 1.674 31.908 30.300 -0.110 0.000 1.192 63 R HN 0.120 nan 8.270 nan 0.000 0.457 64 S N 0.698 116.311 115.700 -0.144 0.000 2.589 64 S HA -0.016 4.454 4.470 -0.001 0.000 0.265 64 S C 1.106 175.637 174.600 -0.115 0.000 1.342 64 S CA -0.275 57.856 58.200 -0.116 0.000 1.005 64 S CB 0.827 63.956 63.200 -0.119 0.000 0.909 64 S HN 0.700 nan 8.310 nan 0.000 0.555 65 N N 0.728 119.379 118.700 -0.082 0.000 2.166 65 N HA -0.199 4.541 4.740 -0.001 0.000 0.186 65 N C 1.539 177.011 175.510 -0.063 0.000 1.019 65 N CA 1.746 54.756 53.050 -0.066 0.000 0.856 65 N CB -0.361 38.098 38.487 -0.046 0.000 0.993 65 N HN 0.821 nan 8.380 nan 0.000 0.426 66 E N 1.028 121.185 120.200 -0.072 0.000 2.150 66 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 66 E C 1.924 178.472 176.600 -0.087 0.000 0.985 66 E CA 1.242 57.604 56.400 -0.063 0.000 0.814 66 E CB -0.147 29.517 29.700 -0.059 0.000 0.752 66 E HN 0.457 nan 8.360 nan 0.000 0.466 67 Q N -0.301 119.386 119.800 -0.189 0.000 2.167 67 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 67 Q C 2.208 178.153 176.000 -0.092 0.000 0.970 67 Q CA 1.047 56.646 55.803 -0.340 0.000 0.855 67 Q CB -0.058 28.209 28.738 -0.786 0.000 0.911 67 Q HN 0.231 nan 8.270 nan 0.000 0.438 68 R N 0.287 120.749 120.500 -0.063 0.000 2.115 68 R HA -0.110 4.230 4.340 -0.001 0.000 0.230 68 R C 2.204 178.534 176.300 0.050 0.000 1.111 68 R CA 0.830 56.933 56.100 0.005 0.000 0.976 68 R CB -0.056 30.227 30.300 -0.029 0.000 0.870 68 R HN 0.277 nan 8.270 nan 0.000 0.445 69 Q N 0.936 120.759 119.800 0.038 0.000 2.050 69 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 69 Q C 1.641 177.726 176.000 0.142 0.000 0.980 69 Q CA 1.427 57.272 55.803 0.069 0.000 0.840 69 Q CB -0.346 28.413 28.738 0.035 0.000 0.898 69 Q HN 0.348 nan 8.270 nan 0.000 0.424 70 D N 0.481 120.975 120.400 0.156 0.000 2.149 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 70 D C 2.059 178.548 176.300 0.314 0.000 0.990 70 D CA 0.773 54.923 54.000 0.250 0.000 0.839 70 D CB -0.188 40.803 40.800 0.318 0.000 0.948 70 D HN 0.272 nan 8.370 nan 0.000 0.460 71 I N 1.040 121.783 120.570 0.289 0.000 2.315 71 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 71 I C 2.439 178.684 176.117 0.214 0.000 1.117 71 I CA 0.831 62.284 61.300 0.254 0.000 1.404 71 I CB -0.167 37.966 38.000 0.222 0.000 1.071 71 I HN -0.078 nan 8.210 nan 0.000 0.419 72 A N 0.400 123.326 122.820 0.176 0.000 1.968 72 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 72 A C 2.175 179.877 177.584 0.196 0.000 1.169 72 A CA 1.099 53.221 52.037 0.141 0.000 0.638 72 A CB -0.753 18.302 19.000 0.091 0.000 0.812 72 A HN 0.445 nan 8.150 nan 0.000 0.446 73 F N 0.810 120.817 119.950 0.094 0.000 2.163 73 F HA 0.059 4.586 4.527 -0.001 0.000 0.297 73 F C 2.430 178.282 175.800 0.086 0.000 1.094 73 F CA 1.060 59.108 58.000 0.080 0.000 1.290 73 F CB -0.279 38.760 39.000 0.065 0.000 1.017 73 F HN 0.231 nan 8.300 nan 0.000 0.483 74 A N -0.731 122.188 122.820 0.164 0.000 1.897 74 A HA -0.217 4.102 4.320 -0.001 0.000 0.215 74 A C 2.070 179.660 177.584 0.009 0.000 1.181 74 A CA 1.404 53.474 52.037 0.055 0.000 0.620 74 A CB -1.677 17.402 19.000 0.131 0.000 0.821 74 A HN 0.588 nan 8.150 nan 0.000 0.443 75 Y N 0.161 120.445 120.300 -0.027 0.000 2.315 75 Y HA -0.211 4.338 4.550 -0.001 0.000 0.288 75 Y C 2.473 178.330 175.900 -0.073 0.000 1.154 75 Y CA 2.182 60.262 58.100 -0.033 0.000 1.229 75 Y CB -0.005 38.453 38.460 -0.003 0.000 0.980 75 Y HN 0.390 nan 8.280 nan 0.000 0.540 76 Q N 0.133 119.967 119.800 0.055 0.000 2.331 76 Q HA -0.084 4.256 4.340 -0.001 0.000 0.203 76 Q C 1.839 177.732 176.000 -0.178 0.000 0.944 76 Q CA 0.716 56.493 55.803 -0.043 0.000 0.892 76 Q CB 0.048 28.748 28.738 -0.063 0.000 0.983 76 Q HN 0.413 nan 8.270 nan 0.000 0.482 77 R N 0.132 120.480 120.500 -0.253 0.000 2.153 77 R HA -0.027 4.313 4.340 -0.001 0.000 0.218 77 R C 2.195 178.390 176.300 -0.175 0.000 1.072 77 R CA 0.769 56.723 56.100 -0.245 0.000 0.990 77 R CB -0.246 29.891 30.300 -0.272 0.000 0.889 77 R HN 0.259 nan 8.270 nan 0.000 0.452 78 R N 0.562 120.945 120.500 -0.195 0.000 2.057 78 R HA -0.057 4.283 4.340 -0.001 0.000 0.224 78 R C 1.740 177.907 176.300 -0.221 0.000 1.136 78 R CA 1.857 57.837 56.100 -0.201 0.000 0.968 78 R CB -0.115 30.041 30.300 -0.239 0.000 0.863 78 R HN 0.199 nan 8.270 nan 0.000 0.433 79 T N -2.205 112.165 114.554 -0.307 0.000 3.060 79 T HA 0.219 4.569 4.350 -0.001 0.000 0.249 79 T C 0.505 175.127 174.700 -0.129 0.000 1.079 79 T CA 0.119 62.069 62.100 -0.249 0.000 1.013 79 T CB 0.252 68.888 68.868 -0.387 0.000 0.975 79 T HN 0.176 nan 8.240 nan 0.000 0.518 80 K N 0.084 120.417 120.400 -0.113 0.000 3.349 80 K HA -0.128 4.192 4.320 -0.001 0.000 0.310 80 K C -0.432 176.155 176.600 -0.022 0.000 1.267 80 K CA 1.033 57.280 56.287 -0.067 0.000 0.920 80 K CB -1.663 30.802 32.500 -0.058 0.000 1.240 80 K HN 0.580 nan 8.250 nan 0.000 0.453 81 K N 0.839 121.248 120.400 0.015 0.000 2.371 81 K HA 0.242 4.562 4.320 -0.001 0.000 0.251 81 K C -0.575 176.126 176.600 0.168 0.000 0.934 81 K CA -1.008 55.328 56.287 0.083 0.000 0.798 81 K CB 1.549 34.112 32.500 0.105 0.000 1.204 81 K HN -0.073 nan 8.250 nan 0.000 0.427 82 E N 2.910 123.172 120.200 0.102 0.000 2.366 82 E HA -0.070 4.280 4.350 -0.001 0.000 0.266 82 E C 0.933 177.551 176.600 0.030 0.000 1.015 82 E CA 0.018 56.464 56.400 0.077 0.000 0.906 82 E CB 0.725 30.445 29.700 0.033 0.000 0.979 82 E HN 0.455 nan 8.360 nan 0.000 0.443 83 L N 4.845 126.034 121.223 -0.057 0.000 2.013 83 L HA -0.284 4.056 4.340 -0.001 0.000 0.212 83 L C 1.972 178.697 176.870 -0.242 0.000 1.073 83 L CA 2.680 57.280 54.840 -0.399 0.000 0.753 83 L CB -0.921 40.908 42.059 -0.383 0.000 0.890 83 L HN 0.652 nan 8.230 nan 0.000 0.432 84 A N -0.717 122.032 122.820 -0.117 0.000 1.859 84 A HA -0.318 4.002 4.320 -0.001 0.000 0.217 84 A C 2.508 180.057 177.584 -0.058 0.000 1.198 84 A CA 3.117 55.110 52.037 -0.074 0.000 0.629 84 A CB -1.474 17.506 19.000 -0.033 0.000 0.830 84 A HN 0.716 nan 8.150 nan 0.000 0.446 85 S N 0.092 115.772 115.700 -0.034 0.000 2.382 85 S HA 0.030 4.499 4.470 -0.001 0.000 0.228 85 S C 2.083 176.671 174.600 -0.019 0.000 1.027 85 S CA 1.542 59.733 58.200 -0.016 0.000 0.991 85 S CB -0.789 62.412 63.200 0.002 0.000 0.823 85 S HN 1.008 nan 8.310 nan 0.000 0.469 86 A N 2.506 125.307 122.820 -0.033 0.000 1.835 86 A HA 0.095 4.415 4.320 -0.001 0.000 0.215 86 A C 2.372 179.929 177.584 -0.046 0.000 1.199 86 A CA 1.607 53.633 52.037 -0.019 0.000 0.615 86 A CB -1.167 17.819 19.000 -0.024 0.000 0.838 86 A HN 0.524 nan 8.150 nan 0.000 0.444 87 L N -0.483 120.678 121.223 -0.102 0.000 2.129 87 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 87 L C 2.650 179.494 176.870 -0.042 0.000 1.087 87 L CA 1.912 56.705 54.840 -0.078 0.000 0.757 87 L CB -0.397 41.599 42.059 -0.105 0.000 0.896 87 L HN 0.510 nan 8.230 nan 0.000 0.434 88 K N -0.357 120.021 120.400 -0.037 0.000 2.147 88 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 88 K C 2.118 178.708 176.600 -0.016 0.000 1.049 88 K CA 1.560 57.834 56.287 -0.021 0.000 0.936 88 K CB 0.113 32.604 32.500 -0.014 0.000 0.722 88 K HN 0.216 nan 8.250 nan 0.000 0.446 89 S N 0.256 115.949 115.700 -0.012 0.000 2.362 89 S HA -0.019 4.451 4.470 -0.001 0.000 0.221 89 S C 1.952 176.549 174.600 -0.006 0.000 1.032 89 S CA 0.902 59.098 58.200 -0.006 0.000 0.973 89 S CB 0.003 63.205 63.200 0.003 0.000 0.849 89 S HN 0.488 nan 8.310 nan 0.000 0.465 90 A N 0.789 123.606 122.820 -0.005 0.000 2.066 90 A HA 0.235 4.554 4.320 -0.001 0.000 0.218 90 A C 0.940 178.520 177.584 -0.008 0.000 1.157 90 A CA 0.730 52.766 52.037 -0.002 0.000 0.670 90 A CB -0.307 18.695 19.000 0.003 0.000 0.804 90 A HN 0.379 nan 8.150 nan 0.000 0.453 91 L N -1.074 120.140 121.223 -0.014 0.000 2.335 91 L HA 0.642 4.982 4.340 -0.001 0.000 0.268 91 L C 0.377 177.231 176.870 -0.027 0.000 1.016 91 L CA -0.270 54.560 54.840 -0.017 0.000 0.805 91 L CB 1.833 43.884 42.059 -0.014 0.000 1.311 91 L HN 0.323 nan 8.230 nan 0.000 0.456 92 S N -1.325 114.352 115.700 -0.039 0.000 2.636 92 S HA 0.767 5.236 4.470 -0.001 0.000 0.266 92 S C -0.269 174.270 174.600 -0.102 0.000 1.147 92 S CA -0.199 57.963 58.200 -0.062 0.000 0.815 92 S CB 1.038 64.201 63.200 -0.062 0.000 1.119 92 S HN 1.426 nan 8.310 nan 0.000 0.470 93 G N 1.138 109.845 108.800 -0.155 0.000 2.575 93 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.267 93 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.267 93 G C 0.431 175.151 174.900 -0.301 0.000 1.264 93 G CA 0.688 45.612 45.100 -0.293 0.000 0.935 93 G HN 1.122 nan 8.290 nan 0.000 0.568 94 H N -0.478 118.383 119.070 -0.347 0.000 2.389 94 H HA -0.010 4.545 4.556 -0.001 0.000 0.299 94 H C 2.734 177.866 175.328 -0.327 0.000 1.081 94 H CA 1.714 57.426 56.048 -0.561 0.000 1.345 94 H CB -0.422 28.451 29.762 -1.481 0.000 1.393 94 H HN 0.404 nan 8.280 nan 0.000 0.520 95 L N 1.496 122.667 121.223 -0.086 0.000 2.012 95 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 95 L C 2.439 179.337 176.870 0.047 0.000 1.073 95 L CA 2.022 56.913 54.840 0.085 0.000 0.748 95 L CB -0.661 41.441 42.059 0.072 0.000 0.891 95 L HN 0.249 nan 8.230 nan 0.000 0.431 96 E N -1.241 118.956 120.200 -0.005 0.000 2.070 96 E HA -0.260 4.090 4.350 -0.001 0.000 0.197 96 E C 1.887 178.497 176.600 0.017 0.000 1.004 96 E CA 2.130 58.528 56.400 -0.003 0.000 0.805 96 E CB -0.196 29.490 29.700 -0.024 0.000 0.744 96 E HN 0.627 nan 8.360 nan 0.000 0.451 97 T N 0.692 115.263 114.554 0.028 0.000 2.665 97 T HA -0.179 4.171 4.350 -0.001 0.000 0.268 97 T C 1.971 176.715 174.700 0.073 0.000 1.035 97 T CA 1.660 63.798 62.100 0.064 0.000 1.151 97 T CB -0.415 68.507 68.868 0.090 0.000 0.862 97 T HN 0.049 nan 8.240 nan 0.000 0.438 98 V N 1.873 121.846 119.914 0.097 0.000 2.255 98 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 98 V C 2.555 178.654 176.094 0.008 0.000 1.051 98 V CA 1.448 63.799 62.300 0.085 0.000 1.018 98 V CB -0.688 31.229 31.823 0.156 0.000 0.641 98 V HN 0.410 nan 8.190 nan 0.000 0.445 99 I N -0.246 120.333 120.570 0.015 0.000 2.142 99 I HA -0.227 3.943 4.170 -0.001 0.000 0.240 99 I C 2.430 178.520 176.117 -0.045 0.000 1.078 99 I CA 1.800 63.089 61.300 -0.019 0.000 1.343 99 I CB -1.240 36.753 38.000 -0.010 0.000 1.046 99 I HN 0.274 nan 8.210 nan 0.000 0.405 100 L N 0.473 121.681 121.223 -0.026 0.000 2.261 100 L HA -0.159 4.180 4.340 -0.001 0.000 0.216 100 L C 2.515 179.354 176.870 -0.050 0.000 1.114 100 L CA 1.254 56.080 54.840 -0.024 0.000 0.777 100 L CB -0.999 41.065 42.059 0.008 0.000 0.910 100 L HN 0.334 nan 8.230 nan 0.000 0.440 101 G N -0.209 108.530 108.800 -0.101 0.000 2.396 101 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.214 101 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.214 101 G C 1.551 176.178 174.900 -0.455 0.000 1.166 101 G CA 0.026 44.928 45.100 -0.329 0.000 0.793 101 G HN 0.232 nan 8.290 nan 0.000 0.533 102 L N 0.191 121.253 121.223 -0.269 0.000 2.456 102 L HA 0.129 4.469 4.340 -0.001 0.000 0.224 102 L C 2.524 179.307 176.870 -0.144 0.000 1.148 102 L CA 0.162 54.877 54.840 -0.208 0.000 0.825 102 L CB -0.150 41.834 42.059 -0.126 0.000 0.937 102 L HN 0.196 nan 8.230 nan 0.000 0.450 103 L N -0.932 120.221 121.223 -0.117 0.000 2.270 103 L HA -0.010 4.330 4.340 -0.001 0.000 0.210 103 L C 1.097 177.940 176.870 -0.046 0.000 1.104 103 L CA 0.468 55.268 54.840 -0.068 0.000 0.804 103 L CB -0.116 41.911 42.059 -0.054 0.000 0.937 103 L HN 0.127 nan 8.230 nan 0.000 0.450 104 K N 0.500 120.869 120.400 -0.051 0.000 2.168 104 K HA 0.161 4.481 4.320 -0.001 0.000 0.258 104 K C 0.512 177.118 176.600 0.011 0.000 1.010 104 K CA -0.198 56.094 56.287 0.008 0.000 0.929 104 K CB 0.728 33.275 32.500 0.079 0.000 0.998 104 K HN 0.043 nan 8.250 nan 0.000 0.479 105 T N -1.242 113.338 114.554 0.044 0.000 2.726 105 T HA 0.085 4.434 4.350 -0.001 0.000 0.294 105 T C -1.895 172.862 174.700 0.095 0.000 1.013 105 T CA -1.484 60.644 62.100 0.045 0.000 0.996 105 T CB 0.588 69.481 68.868 0.043 0.000 1.016 105 T HN 0.232 nan 8.240 nan 0.000 0.529 106 P HA -0.021 nan 4.420 nan 0.000 0.215 106 P C 1.649 179.044 177.300 0.159 0.000 1.153 106 P CA 1.582 64.765 63.100 0.138 0.000 0.853 106 P CB -0.316 31.437 31.700 0.090 0.000 0.788 107 A N -0.596 122.293 122.820 0.116 0.000 1.897 107 A HA -0.230 4.090 4.320 -0.001 0.000 0.215 107 A C 2.249 179.916 177.584 0.138 0.000 1.181 107 A CA 1.467 53.572 52.037 0.113 0.000 0.620 107 A CB -1.295 17.756 19.000 0.086 0.000 0.821 107 A HN 0.155 nan 8.150 nan 0.000 0.443 108 Q N -1.760 118.117 119.800 0.129 0.000 2.050 108 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 108 Q C 1.992 178.116 176.000 0.206 0.000 0.980 108 Q CA 1.932 57.813 55.803 0.130 0.000 0.840 108 Q CB -0.379 28.414 28.738 0.092 0.000 0.898 108 Q HN 0.853 nan 8.270 nan 0.000 0.424 109 Y N 1.515 121.856 120.300 0.067 0.000 2.070 109 Y HA -0.311 4.239 4.550 -0.001 0.000 0.280 109 Y C 1.774 177.734 175.900 0.100 0.000 1.148 109 Y CA 1.345 59.489 58.100 0.073 0.000 1.125 109 Y CB 0.095 38.587 38.460 0.053 0.000 0.975 109 Y HN 0.132 nan 8.280 nan 0.000 0.492 110 D N 0.250 120.672 120.400 0.036 0.000 2.149 110 D HA -0.202 4.437 4.640 -0.001 0.000 0.198 110 D C 2.145 178.481 176.300 0.060 0.000 0.990 110 D CA 1.335 55.307 54.000 -0.047 0.000 0.839 110 D CB -0.495 40.328 40.800 0.040 0.000 0.948 110 D HN 0.517 nan 8.370 nan 0.000 0.460 111 A N 0.704 123.630 122.820 0.177 0.000 1.873 111 A HA -0.160 4.160 4.320 -0.001 0.000 0.215 111 A C 2.327 180.110 177.584 0.331 0.000 1.186 111 A CA 2.345 54.600 52.037 0.364 0.000 0.616 111 A CB -0.745 18.472 19.000 0.362 0.000 0.823 111 A HN 0.327 nan 8.150 nan 0.000 0.442 112 S N -0.367 115.477 115.700 0.239 0.000 2.423 112 S HA -0.141 4.328 4.470 -0.001 0.000 0.231 112 S C 1.579 176.224 174.600 0.074 0.000 1.014 112 S CA 1.321 59.648 58.200 0.212 0.000 0.965 112 S CB -0.316 63.012 63.200 0.215 0.000 0.785 112 S HN 0.542 nan 8.310 nan 0.000 0.495 113 E N 1.559 121.747 120.200 -0.020 0.000 2.107 113 E HA 0.090 4.439 4.350 -0.001 0.000 0.191 113 E C 2.140 178.730 176.600 -0.017 0.000 0.982 113 E CA 0.709 57.058 56.400 -0.085 0.000 0.809 113 E CB -0.415 29.126 29.700 -0.265 0.000 0.756 113 E HN 0.548 nan 8.360 nan 0.000 0.459 114 L N 0.812 122.055 121.223 0.035 0.000 2.093 114 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 114 L C 2.583 179.491 176.870 0.064 0.000 1.085 114 L CA 0.884 55.749 54.840 0.041 0.000 0.755 114 L CB -0.300 41.776 42.059 0.028 0.000 0.904 114 L HN -0.022 nan 8.230 nan 0.000 0.435 115 K N 0.512 120.972 120.400 0.099 0.000 2.097 115 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 115 K C 2.081 178.631 176.600 -0.084 0.000 1.050 115 K CA 1.444 57.678 56.287 -0.087 0.000 0.938 115 K CB -0.137 31.993 32.500 -0.616 0.000 0.718 115 K HN 0.255 nan 8.250 nan 0.000 0.442 116 A N 0.912 123.707 122.820 -0.041 0.000 1.930 116 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 116 A C 2.139 179.719 177.584 -0.006 0.000 1.175 116 A CA 2.199 54.225 52.037 -0.017 0.000 0.627 116 A CB -0.613 18.390 19.000 0.006 0.000 0.815 116 A HN 0.477 nan 8.150 nan 0.000 0.443 117 S N -1.036 114.664 115.700 -0.000 0.000 2.474 117 S HA -0.016 4.453 4.470 -0.001 0.000 0.235 117 S C 1.659 176.266 174.600 0.012 0.000 0.997 117 S CA 1.486 59.693 58.200 0.011 0.000 0.949 117 S CB -0.367 62.844 63.200 0.018 0.000 0.766 117 S HN 0.517 nan 8.310 nan 0.000 0.517 118 M N -0.223 119.377 119.600 -0.001 0.000 2.367 118 M HA 0.341 4.820 4.480 -0.001 0.000 0.256 118 M C 0.352 176.648 176.300 -0.007 0.000 1.091 118 M CA -0.181 55.118 55.300 -0.001 0.000 1.049 118 M CB 0.247 32.841 32.600 -0.010 0.000 1.406 118 M HN 0.017 nan 8.290 nan 0.000 0.498 119 K N 2.163 122.553 120.400 -0.017 0.000 2.484 119 K HA 0.310 4.630 4.320 -0.001 0.000 0.280 119 K C 0.463 177.061 176.600 -0.004 0.000 1.013 119 K CA 1.328 57.605 56.287 -0.017 0.000 1.029 119 K CB -0.247 32.240 32.500 -0.022 0.000 0.902 119 K HN 0.367 nan 8.250 nan 0.000 0.481 120 G N 2.366 111.166 108.800 -0.001 0.000 2.741 120 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.222 120 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.222 120 G C -1.121 173.783 174.900 0.006 0.000 1.364 120 G CA -0.578 44.524 45.100 0.003 0.000 0.866 120 G HN 0.515 nan 8.290 nan 0.000 0.555 121 L N 1.905 123.133 121.223 0.007 0.000 2.499 121 L HA 0.482 4.822 4.340 -0.001 0.000 0.273 121 L C 1.638 178.514 176.870 0.011 0.000 1.195 121 L CA 2.179 57.024 54.840 0.009 0.000 0.882 121 L CB -0.508 41.556 42.059 0.007 0.000 1.133 121 L HN 2.598 nan 8.230 nan 0.000 0.483 122 G N 3.658 112.467 108.800 0.014 0.000 2.757 122 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.638 122 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.638 122 G C -0.508 174.407 174.900 0.025 0.000 1.344 122 G CA -0.521 44.590 45.100 0.018 0.000 0.855 122 G HN 0.691 nan 8.290 nan 0.000 0.537 123 T N 0.057 114.631 114.554 0.033 0.000 2.952 123 T HA 0.497 4.846 4.350 -0.001 0.000 0.305 123 T C -0.866 173.860 174.700 0.043 0.000 1.064 123 T CA -0.189 61.939 62.100 0.047 0.000 1.008 123 T CB 1.953 70.874 68.868 0.087 0.000 1.078 123 T HN 0.761 nan 8.240 nan 0.000 0.459 124 D N 2.035 122.461 120.400 0.043 0.000 2.619 124 D HA 0.188 4.827 4.640 -0.001 0.000 0.224 124 D C 1.086 177.422 176.300 0.059 0.000 1.133 124 D CA -0.335 53.688 54.000 0.039 0.000 1.017 124 D CB 0.317 41.136 40.800 0.032 0.000 1.077 124 D HN 0.424 nan 8.370 nan 0.000 0.503 125 E N 0.705 120.942 120.200 0.062 0.000 2.095 125 E HA -0.269 4.081 4.350 -0.001 0.000 0.212 125 E C 1.286 177.938 176.600 0.088 0.000 1.044 125 E CA 1.766 58.217 56.400 0.085 0.000 0.857 125 E CB -0.101 29.562 29.700 -0.062 0.000 0.764 125 E HN 0.440 nan 8.360 nan 0.000 0.462 126 D N -0.630 119.797 120.400 0.045 0.000 2.177 126 D HA -0.183 4.456 4.640 -0.001 0.000 0.189 126 D C 1.976 178.323 176.300 0.079 0.000 1.002 126 D CA 1.976 56.008 54.000 0.054 0.000 0.845 126 D CB -0.256 40.567 40.800 0.037 0.000 0.960 126 D HN 0.063 nan 8.370 nan 0.000 0.447 127 S N -0.739 115.002 115.700 0.068 0.000 2.402 127 S HA -0.106 4.364 4.470 -0.001 0.000 0.229 127 S C 1.746 176.386 174.600 0.066 0.000 1.021 127 S CA 0.376 58.615 58.200 0.066 0.000 0.974 127 S CB -0.238 62.988 63.200 0.043 0.000 0.800 127 S HN 0.235 nan 8.310 nan 0.000 0.484 128 L N 2.011 123.279 121.223 0.075 0.000 2.017 128 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 128 L C 1.895 178.808 176.870 0.071 0.000 1.073 128 L CA 1.565 56.441 54.840 0.060 0.000 0.745 128 L CB -0.531 41.577 42.059 0.082 0.000 0.894 128 L HN 0.265 nan 8.230 nan 0.000 0.432 129 I N -0.431 120.219 120.570 0.134 0.000 2.179 129 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 129 I C 2.544 178.713 176.117 0.086 0.000 1.088 129 I CA 1.753 63.130 61.300 0.128 0.000 1.357 129 I CB -0.487 37.610 38.000 0.161 0.000 1.051 129 I HN 0.461 nan 8.210 nan 0.000 0.409 130 E N 1.655 121.930 120.200 0.125 0.000 2.049 130 E HA -0.258 4.091 4.350 -0.001 0.000 0.198 130 E C 2.296 178.982 176.600 0.144 0.000 1.007 130 E CA 1.860 58.368 56.400 0.179 0.000 0.809 130 E CB -0.080 29.748 29.700 0.214 0.000 0.749 130 E HN 0.455 nan 8.360 nan 0.000 0.450 131 I N 0.951 121.585 120.570 0.107 0.000 2.113 131 I HA -0.273 3.897 4.170 -0.001 0.000 0.238 131 I C 2.471 178.610 176.117 0.038 0.000 1.070 131 I CA 0.705 62.055 61.300 0.083 0.000 1.332 131 I CB -0.369 37.653 38.000 0.036 0.000 1.044 131 I HN 0.244 nan 8.210 nan 0.000 0.402 132 I N 0.648 121.216 120.570 -0.004 0.000 2.335 132 I HA -0.293 3.877 4.170 -0.001 0.000 0.251 132 I C 2.554 178.639 176.117 -0.053 0.000 1.129 132 I CA 1.507 62.782 61.300 -0.042 0.000 1.402 132 I CB -1.312 36.639 38.000 -0.082 0.000 1.069 132 I HN 0.418 nan 8.210 nan 0.000 0.424 133 C N 0.379 119.643 119.300 -0.060 0.000 2.495 133 C HA -0.004 4.455 4.460 -0.001 0.000 0.275 133 C C 2.921 177.819 174.990 -0.154 0.000 1.392 133 C CA 1.023 59.969 59.018 -0.120 0.000 1.766 133 C CB -0.843 26.798 27.740 -0.166 0.000 1.933 133 C HN 0.654 nan 8.230 nan 0.000 0.519 134 S N -0.580 115.067 115.700 -0.088 0.000 2.497 134 S HA 0.165 4.634 4.470 -0.001 0.000 0.221 134 S C 0.683 175.324 174.600 0.068 0.000 1.037 134 S CA -0.061 58.120 58.200 -0.032 0.000 0.920 134 S CB -0.043 63.223 63.200 0.110 0.000 0.800 134 S HN 0.386 nan 8.310 nan 0.000 0.505 135 R N 3.426 123.964 120.500 0.064 0.000 2.643 135 R HA 0.328 4.667 4.340 -0.001 0.000 0.270 135 R C 0.695 177.013 176.300 0.030 0.000 1.061 135 R CA 0.355 56.492 56.100 0.062 0.000 1.107 135 R CB -0.071 30.259 30.300 0.050 0.000 0.999 135 R HN 0.611 nan 8.270 nan 0.000 0.460 136 T N -1.262 113.313 114.554 0.036 0.000 2.881 136 T HA 0.158 4.507 4.350 -0.001 0.000 0.278 136 T C 1.274 175.981 174.700 0.012 0.000 0.982 136 T CA -0.795 61.317 62.100 0.020 0.000 0.989 136 T CB 0.862 69.746 68.868 0.027 0.000 1.058 136 T HN 0.294 nan 8.240 nan 0.000 0.529 137 N N 0.360 119.062 118.700 0.004 0.000 2.037 137 N HA -0.192 4.547 4.740 -0.001 0.000 0.196 137 N C 1.886 177.401 175.510 0.007 0.000 1.034 137 N CA 1.917 54.967 53.050 -0.000 0.000 0.861 137 N CB -0.627 37.857 38.487 -0.004 0.000 1.039 137 N HN 0.858 nan 8.380 nan 0.000 0.427 138 Q N 0.803 120.611 119.800 0.012 0.000 2.084 138 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 138 Q C 1.447 177.461 176.000 0.023 0.000 0.978 138 Q CA 1.433 57.246 55.803 0.017 0.000 0.844 138 Q CB 0.014 28.763 28.738 0.019 0.000 0.898 138 Q HN 0.475 nan 8.270 nan 0.000 0.426 139 E N 0.259 120.476 120.200 0.029 0.000 2.106 139 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 139 E C 2.151 178.772 176.600 0.035 0.000 0.984 139 E CA 0.981 57.404 56.400 0.038 0.000 0.806 139 E CB -0.029 29.700 29.700 0.048 0.000 0.750 139 E HN 0.386 nan 8.360 nan 0.000 0.458 140 L N 1.029 122.265 121.223 0.022 0.000 2.093 140 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 140 L C 2.608 179.486 176.870 0.014 0.000 1.085 140 L CA 0.799 55.646 54.840 0.011 0.000 0.755 140 L CB -0.225 41.830 42.059 -0.007 0.000 0.904 140 L HN 0.115 nan 8.230 nan 0.000 0.435 141 Q N -0.248 119.561 119.800 0.014 0.000 2.096 141 Q HA -0.275 4.065 4.340 -0.001 0.000 0.204 141 Q C 2.074 178.091 176.000 0.029 0.000 0.982 141 Q CA 1.687 57.499 55.803 0.016 0.000 0.850 141 Q CB -0.201 28.545 28.738 0.013 0.000 0.901 141 Q HN 0.422 nan 8.270 nan 0.000 0.422 142 E N 0.629 120.850 120.200 0.034 0.000 2.152 142 E HA -0.056 4.294 4.350 -0.001 0.000 0.192 142 E C 1.885 178.524 176.600 0.064 0.000 0.983 142 E CA 0.596 57.022 56.400 0.044 0.000 0.818 142 E CB -0.171 29.554 29.700 0.042 0.000 0.758 142 E HN 0.340 nan 8.360 nan 0.000 0.467 143 I N 0.649 121.260 120.570 0.068 0.000 2.202 143 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 143 I C 1.991 178.186 176.117 0.129 0.000 1.091 143 I CA 0.811 62.172 61.300 0.102 0.000 1.368 143 I CB -0.346 37.700 38.000 0.076 0.000 1.058 143 I HN 0.155 nan 8.210 nan 0.000 0.410 144 N N 0.677 119.421 118.700 0.074 0.000 2.149 144 N HA -0.202 4.538 4.740 -0.001 0.000 0.188 144 N C 1.949 177.529 175.510 0.117 0.000 1.019 144 N CA 1.169 54.264 53.050 0.074 0.000 0.857 144 N CB -0.294 38.207 38.487 0.024 0.000 0.997 144 N HN 0.355 nan 8.380 nan 0.000 0.426 145 R N 0.852 121.405 120.500 0.087 0.000 2.062 145 R HA -0.029 4.311 4.340 -0.001 0.000 0.231 145 R C 2.087 178.438 176.300 0.085 0.000 1.136 145 R CA 1.014 57.157 56.100 0.073 0.000 0.948 145 R CB -0.265 30.064 30.300 0.048 0.000 0.845 145 R HN -0.021 nan 8.270 nan 0.000 0.430 146 V N 0.275 120.244 119.914 0.091 0.000 2.490 146 V HA -0.250 3.870 4.120 -0.001 0.000 0.250 146 V C 1.942 178.088 176.094 0.086 0.000 1.061 146 V CA 1.614 63.955 62.300 0.068 0.000 1.064 146 V CB -0.655 31.211 31.823 0.072 0.000 0.670 146 V HN 0.387 nan 8.190 nan 0.000 0.461 147 Y N 1.304 121.651 120.300 0.078 0.000 2.224 147 Y HA -0.254 4.295 4.550 -0.001 0.000 0.289 147 Y C 2.527 178.523 175.900 0.160 0.000 1.146 147 Y CA 2.245 60.452 58.100 0.178 0.000 1.182 147 Y CB -0.025 38.531 38.460 0.160 0.000 0.983 147 Y HN 0.171 nan 8.280 nan 0.000 0.524 148 K N 0.779 121.330 120.400 0.251 0.000 2.025 148 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 148 K C 1.796 178.415 176.600 0.032 0.000 1.049 148 K CA 2.156 58.536 56.287 0.156 0.000 0.933 148 K CB -0.319 32.255 32.500 0.123 0.000 0.714 148 K HN 0.467 nan 8.250 nan 0.000 0.438 149 E N -0.135 120.061 120.200 -0.007 0.000 2.077 149 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 149 E C 2.156 178.662 176.600 -0.156 0.000 0.989 149 E CA 1.583 57.949 56.400 -0.057 0.000 0.800 149 E CB -0.197 29.476 29.700 -0.044 0.000 0.746 149 E HN 0.316 nan 8.360 nan 0.000 0.452 150 M N -0.344 119.083 119.600 -0.288 0.000 2.099 150 M HA -0.136 4.343 4.480 -0.001 0.000 0.262 150 M C 1.021 176.851 176.300 -0.784 0.000 1.067 150 M CA 1.568 56.498 55.300 -0.616 0.000 1.124 150 M CB 0.042 32.069 32.600 -0.954 0.000 1.353 150 M HN 0.133 nan 8.290 nan 0.000 0.410 151 Y N -0.909 119.265 120.300 -0.210 0.000 2.636 151 Y HA 0.244 4.794 4.550 -0.001 0.000 0.260 151 Y C 0.050 175.902 175.900 -0.080 0.000 1.177 151 Y CA -0.738 57.251 58.100 -0.185 0.000 1.209 151 Y CB 0.132 38.384 38.460 -0.347 0.000 1.166 151 Y HN -0.002 nan 8.280 nan 0.000 0.531 152 K N 1.009 121.418 120.400 0.015 0.000 3.177 152 K HA -0.223 4.097 4.320 -0.001 0.000 0.266 152 K C -0.198 176.451 176.600 0.082 0.000 0.937 152 K CA 1.275 57.586 56.287 0.039 0.000 0.702 152 K CB -1.503 31.012 32.500 0.024 0.000 1.365 152 K HN 0.439 nan 8.250 nan 0.000 0.466 153 T N -1.340 113.292 114.554 0.131 0.000 2.770 153 T HA 0.317 4.666 4.350 -0.001 0.000 0.323 153 T C -1.770 173.074 174.700 0.239 0.000 1.683 153 T CA -0.989 61.204 62.100 0.155 0.000 1.024 153 T CB 1.041 70.002 68.868 0.155 0.000 1.557 153 T HN 0.063 nan 8.240 nan 0.000 0.494 154 D N 2.203 122.708 120.400 0.175 0.000 2.255 154 D HA 0.358 4.998 4.640 -0.001 0.000 0.249 154 D C 1.380 177.729 176.300 0.081 0.000 1.078 154 D CA -0.630 53.460 54.000 0.150 0.000 0.896 154 D CB 1.263 42.099 40.800 0.060 0.000 1.194 154 D HN 0.316 nan 8.370 nan 0.000 0.429 155 L N 1.986 123.149 121.223 -0.100 0.000 2.043 155 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 155 L C 1.826 178.523 176.870 -0.289 0.000 1.075 155 L CA 1.943 56.441 54.840 -0.570 0.000 0.752 155 L CB -0.443 41.219 42.059 -0.661 0.000 0.891 155 L HN 0.620 nan 8.230 nan 0.000 0.432 156 E N -0.419 119.684 120.200 -0.162 0.000 2.023 156 E HA -0.292 4.058 4.350 -0.001 0.000 0.196 156 E C 2.189 178.734 176.600 -0.092 0.000 1.003 156 E CA 1.804 58.133 56.400 -0.119 0.000 0.809 156 E CB -0.116 29.537 29.700 -0.077 0.000 0.755 156 E HN 0.510 nan 8.360 nan 0.000 0.449 157 K N 0.197 120.567 120.400 -0.050 0.000 2.152 157 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 157 K C 1.920 178.504 176.600 -0.026 0.000 1.048 157 K CA 1.363 57.636 56.287 -0.024 0.000 0.933 157 K CB -0.070 32.434 32.500 0.007 0.000 0.721 157 K HN 0.171 nan 8.250 nan 0.000 0.447 158 D N 0.852 121.232 120.400 -0.033 0.000 2.123 158 D HA -0.051 4.589 4.640 -0.001 0.000 0.200 158 D C 1.825 178.083 176.300 -0.070 0.000 0.976 158 D CA 0.789 54.773 54.000 -0.027 0.000 0.831 158 D CB 0.022 40.822 40.800 -0.000 0.000 0.974 158 D HN 0.106 nan 8.370 nan 0.000 0.469 159 I N 0.615 121.111 120.570 -0.123 0.000 2.142 159 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 159 I C 2.352 178.402 176.117 -0.111 0.000 1.078 159 I CA 0.712 61.928 61.300 -0.140 0.000 1.343 159 I CB -0.160 37.727 38.000 -0.189 0.000 1.046 159 I HN -0.006 nan 8.210 nan 0.000 0.405 160 I N -0.095 120.419 120.570 -0.093 0.000 2.335 160 I HA -0.315 3.855 4.170 -0.001 0.000 0.251 160 I C 2.639 178.731 176.117 -0.042 0.000 1.129 160 I CA 1.187 62.446 61.300 -0.069 0.000 1.402 160 I CB -0.348 37.621 38.000 -0.052 0.000 1.069 160 I HN 0.188 nan 8.210 nan 0.000 0.424 161 S N -0.022 115.658 115.700 -0.033 0.000 2.414 161 S HA -0.153 4.316 4.470 -0.001 0.000 0.227 161 S C 1.414 176.010 174.600 -0.007 0.000 1.022 161 S CA 1.330 59.522 58.200 -0.015 0.000 0.958 161 S CB -0.077 63.119 63.200 -0.007 0.000 0.797 161 S HN 0.392 nan 8.310 nan 0.000 0.493 162 D N 0.187 120.579 120.400 -0.013 0.000 2.379 162 D HA 0.151 4.790 4.640 -0.001 0.000 0.208 162 D C 0.620 176.940 176.300 0.033 0.000 1.065 162 D CA 0.351 54.356 54.000 0.009 0.000 0.848 162 D CB 0.717 41.521 40.800 0.006 0.000 0.949 162 D HN 0.488 nan 8.370 nan 0.000 0.509 163 T N -2.496 112.063 114.554 0.009 0.000 2.926 163 T HA 0.759 5.108 4.350 -0.001 0.000 0.289 163 T C -0.152 174.570 174.700 0.037 0.000 1.054 163 T CA -0.663 61.466 62.100 0.049 0.000 1.015 163 T CB 2.128 70.945 68.868 -0.084 0.000 1.167 163 T HN -0.055 nan 8.240 nan 0.000 0.526 164 S N -0.712 115.040 115.700 0.088 0.000 2.656 164 S HA 0.852 5.322 4.470 -0.001 0.000 0.273 164 S C 0.676 175.324 174.600 0.081 0.000 1.168 164 S CA -0.122 58.113 58.200 0.058 0.000 0.817 164 S CB 0.902 64.132 63.200 0.050 0.000 1.146 164 S HN 2.431 nan 8.310 nan 0.000 0.475 165 G N 1.497 110.329 108.800 0.052 0.000 2.566 165 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.280 165 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.280 165 G C 0.112 175.051 174.900 0.065 0.000 1.225 165 G CA 0.871 46.006 45.100 0.058 0.000 0.966 165 G HN 0.800 nan 8.290 nan 0.000 0.560 166 D N -0.564 119.892 120.400 0.092 0.000 2.183 166 D HA 0.061 4.700 4.640 -0.001 0.000 0.203 166 D C 2.100 178.478 176.300 0.130 0.000 0.969 166 D CA 1.403 55.465 54.000 0.103 0.000 0.842 166 D CB -0.208 40.670 40.800 0.129 0.000 0.957 166 D HN 0.267 nan 8.370 nan 0.000 0.484 167 F N 2.150 122.095 119.950 -0.008 0.000 2.095 167 F HA -0.141 4.386 4.527 -0.001 0.000 0.298 167 F C 2.277 178.046 175.800 -0.052 0.000 1.104 167 F CA 1.406 59.383 58.000 -0.037 0.000 1.232 167 F CB -0.295 38.692 39.000 -0.022 0.000 0.987 167 F HN -0.191 nan 8.300 nan 0.000 0.475 168 R N 0.699 121.128 120.500 -0.118 0.000 2.096 168 R HA -0.217 4.122 4.340 -0.001 0.000 0.240 168 R C 2.286 178.470 176.300 -0.192 0.000 1.139 168 R CA 2.098 58.064 56.100 -0.224 0.000 0.952 168 R CB -0.336 29.911 30.300 -0.088 0.000 0.854 168 R HN 0.288 nan 8.270 nan 0.000 0.436 169 K N 0.239 120.581 120.400 -0.098 0.000 2.032 169 K HA -0.180 4.140 4.320 -0.001 0.000 0.209 169 K C 2.085 178.618 176.600 -0.113 0.000 1.048 169 K CA 1.472 57.714 56.287 -0.076 0.000 0.927 169 K CB -0.313 32.176 32.500 -0.019 0.000 0.712 169 K HN 0.108 nan 8.250 nan 0.000 0.441 170 L N 0.911 122.050 121.223 -0.140 0.000 2.046 170 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 170 L C 1.970 178.696 176.870 -0.240 0.000 1.077 170 L CA 1.779 56.502 54.840 -0.195 0.000 0.747 170 L CB -0.390 41.507 42.059 -0.271 0.000 0.896 170 L HN 0.202 nan 8.230 nan 0.000 0.432 171 M N -1.557 117.832 119.600 -0.351 0.000 2.229 171 M HA -0.099 4.381 4.480 -0.001 0.000 0.264 171 M C 2.261 178.413 176.300 -0.246 0.000 1.063 171 M CA 1.115 56.197 55.300 -0.364 0.000 1.114 171 M CB -1.045 31.198 32.600 -0.595 0.000 1.387 171 M HN 0.150 nan 8.290 nan 0.000 0.420 172 V N 0.413 120.200 119.914 -0.211 0.000 2.358 172 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 172 V C 2.693 178.718 176.094 -0.115 0.000 1.047 172 V CA 1.663 63.873 62.300 -0.150 0.000 1.035 172 V CB -1.190 30.561 31.823 -0.120 0.000 0.658 172 V HN 0.451 nan 8.190 nan 0.000 0.452 173 A N -0.060 122.696 122.820 -0.107 0.000 1.858 173 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 173 A C 2.208 179.746 177.584 -0.078 0.000 1.190 173 A CA 1.858 53.849 52.037 -0.077 0.000 0.617 173 A CB -0.604 18.359 19.000 -0.062 0.000 0.827 173 A HN 0.476 nan 8.150 nan 0.000 0.443 174 L N -0.749 120.415 121.223 -0.100 0.000 2.046 174 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 174 L C 3.042 179.862 176.870 -0.082 0.000 1.077 174 L CA 1.094 55.881 54.840 -0.089 0.000 0.747 174 L CB -0.544 41.450 42.059 -0.109 0.000 0.896 174 L HN 0.449 nan 8.230 nan 0.000 0.432 175 A N -0.401 122.358 122.820 -0.102 0.000 2.070 175 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 175 A C 2.252 179.791 177.584 -0.074 0.000 1.159 175 A CA 1.197 53.175 52.037 -0.098 0.000 0.656 175 A CB -0.271 18.650 19.000 -0.132 0.000 0.800 175 A HN 0.249 nan 8.150 nan 0.000 0.453 176 K N -1.033 119.327 120.400 -0.066 0.000 2.103 176 K HA -0.092 4.228 4.320 -0.001 0.000 0.207 176 K C 1.320 177.899 176.600 -0.036 0.000 1.048 176 K CA 0.910 57.169 56.287 -0.048 0.000 0.930 176 K CB -0.769 31.706 32.500 -0.042 0.000 0.716 176 K HN 0.923 nan 8.250 nan 0.000 0.444 177 G N 1.965 110.743 108.800 -0.036 0.000 2.272 177 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.280 177 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.280 177 G C 0.280 175.168 174.900 -0.020 0.000 1.067 177 G CA 0.494 45.579 45.100 -0.025 0.000 0.902 177 G HN 0.381 nan 8.290 nan 0.000 0.500 178 R N -0.711 119.775 120.500 -0.023 0.000 2.546 178 R HA 0.189 4.528 4.340 -0.001 0.000 0.320 178 R C 1.282 177.569 176.300 -0.021 0.000 1.021 178 R CA -0.576 55.512 56.100 -0.020 0.000 1.088 178 R CB 0.590 30.878 30.300 -0.020 0.000 1.278 178 R HN 0.431 nan 8.270 nan 0.000 0.557 179 R N 1.657 122.143 120.500 -0.022 0.000 2.638 179 R HA 0.079 4.418 4.340 -0.001 0.000 0.268 179 R C -0.154 176.130 176.300 -0.027 0.000 1.006 179 R CA 0.175 56.261 56.100 -0.024 0.000 1.088 179 R CB 0.478 30.764 30.300 -0.023 0.000 0.950 179 R HN 0.113 nan 8.270 nan 0.000 0.419 180 A N 3.997 126.797 122.820 -0.034 0.000 2.520 180 A HA 0.014 4.334 4.320 -0.001 0.000 0.235 180 A C -0.223 177.337 177.584 -0.039 0.000 1.065 180 A CA 0.031 52.043 52.037 -0.043 0.000 0.764 180 A CB 0.246 19.207 19.000 -0.065 0.000 1.002 180 A HN 0.733 nan 8.150 nan 0.000 0.502 181 E N 1.037 121.215 120.200 -0.037 0.000 2.331 181 E HA 0.151 4.501 4.350 -0.001 0.000 0.272 181 E C -0.470 176.107 176.600 -0.039 0.000 1.036 181 E CA -0.333 56.048 56.400 -0.030 0.000 0.864 181 E CB 0.922 30.608 29.700 -0.023 0.000 1.035 181 E HN 0.697 nan 8.360 nan 0.000 0.408 182 D N 0.940 121.321 120.400 -0.031 0.000 2.455 182 D HA 0.151 4.791 4.640 -0.001 0.000 0.241 182 D C 0.003 176.280 176.300 -0.038 0.000 1.138 182 D CA 0.300 54.278 54.000 -0.035 0.000 0.877 182 D CB 0.613 41.399 40.800 -0.024 0.000 1.187 182 D HN 0.417 nan 8.370 nan 0.000 0.451 183 G N 0.990 109.759 108.800 -0.051 0.000 2.437 183 G HA2 0.335 4.294 3.960 -0.001 0.000 0.319 183 G HA3 0.335 4.294 3.960 -0.001 0.000 0.319 183 G C 0.946 175.820 174.900 -0.042 0.000 1.158 183 G CA -0.117 44.953 45.100 -0.049 0.000 0.899 183 G HN 0.530 nan 8.290 nan 0.000 0.502 184 S N -0.587 115.093 115.700 -0.034 0.000 2.474 184 S HA -0.039 4.431 4.470 -0.001 0.000 0.235 184 S C 0.978 175.557 174.600 -0.037 0.000 0.997 184 S CA 0.498 58.682 58.200 -0.027 0.000 0.949 184 S CB -0.063 63.127 63.200 -0.017 0.000 0.766 184 S HN 0.620 nan 8.310 nan 0.000 0.517 185 V N 2.047 121.931 119.914 -0.051 0.000 2.472 185 V HA 0.501 4.621 4.120 -0.001 0.000 0.290 185 V C -0.626 175.397 176.094 -0.118 0.000 1.037 185 V CA -1.270 60.989 62.300 -0.068 0.000 0.908 185 V CB 1.198 32.988 31.823 -0.055 0.000 0.985 185 V HN 0.426 nan 8.190 nan 0.000 0.454 186 I N 5.867 126.321 120.570 -0.194 0.000 2.325 186 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 186 I C -0.118 175.741 176.117 -0.430 0.000 1.019 186 I CA -0.160 60.923 61.300 -0.361 0.000 1.302 186 I CB 1.129 38.758 38.000 -0.619 0.000 1.401 186 I HN 0.564 nan 8.210 nan 0.000 0.485 187 D N 6.539 126.790 120.400 -0.249 0.000 2.639 187 D HA 0.088 4.728 4.640 -0.001 0.000 0.233 187 D C 0.900 177.173 176.300 -0.044 0.000 1.161 187 D CA -0.316 53.611 54.000 -0.121 0.000 1.003 187 D CB 0.212 40.971 40.800 -0.068 0.000 1.034 187 D HN 0.325 nan 8.370 nan 0.000 0.514 188 Y N 0.837 121.177 120.300 0.066 0.000 2.181 188 Y HA -0.230 4.319 4.550 -0.001 0.000 0.284 188 Y C 2.306 178.247 175.900 0.068 0.000 1.179 188 Y CA 1.464 59.599 58.100 0.059 0.000 1.179 188 Y CB -0.247 38.236 38.460 0.039 0.000 0.973 188 Y HN 0.400 nan 8.280 nan 0.000 0.519 189 E N -0.190 120.136 120.200 0.210 0.000 2.072 189 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 189 E C 2.067 178.745 176.600 0.129 0.000 0.985 189 E CA 0.882 57.370 56.400 0.147 0.000 0.801 189 E CB -0.258 29.507 29.700 0.108 0.000 0.750 189 E HN 0.335 nan 8.360 nan 0.000 0.452 190 L N 1.047 122.346 121.223 0.127 0.000 2.093 190 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 190 L C 1.971 178.967 176.870 0.209 0.000 1.085 190 L CA 1.383 56.311 54.840 0.146 0.000 0.755 190 L CB -0.336 41.784 42.059 0.101 0.000 0.904 190 L HN 0.244 nan 8.230 nan 0.000 0.435 191 I N -0.383 120.315 120.570 0.213 0.000 2.179 191 I HA -0.317 3.853 4.170 -0.001 0.000 0.242 191 I C 2.227 178.392 176.117 0.080 0.000 1.088 191 I CA 1.833 63.162 61.300 0.049 0.000 1.357 191 I CB -0.406 37.594 38.000 0.000 0.000 1.051 191 I HN 0.348 nan 8.210 nan 0.000 0.409 192 D N 0.273 120.755 120.400 0.137 0.000 2.097 192 D HA -0.274 4.365 4.640 -0.001 0.000 0.195 192 D C 2.130 178.493 176.300 0.104 0.000 0.989 192 D CA 1.421 55.523 54.000 0.171 0.000 0.827 192 D CB 0.029 40.945 40.800 0.192 0.000 0.966 192 D HN 0.105 nan 8.370 nan 0.000 0.456 193 Q N 0.489 120.342 119.800 0.088 0.000 2.030 193 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 193 Q C 1.527 177.554 176.000 0.045 0.000 0.986 193 Q CA 1.988 57.823 55.803 0.052 0.000 0.843 193 Q CB -0.523 28.255 28.738 0.065 0.000 0.904 193 Q HN 0.317 nan 8.270 nan 0.000 0.420 194 D N -0.503 119.943 120.400 0.076 0.000 2.182 194 D HA -0.147 4.493 4.640 -0.001 0.000 0.201 194 D C 1.538 177.883 176.300 0.075 0.000 0.986 194 D CA 1.352 55.399 54.000 0.078 0.000 0.847 194 D CB -0.340 40.513 40.800 0.087 0.000 0.942 194 D HN 0.398 nan 8.370 nan 0.000 0.467 195 A N 1.131 123.999 122.820 0.079 0.000 1.845 195 A HA -0.190 4.130 4.320 -0.001 0.000 0.215 195 A C 2.194 179.817 177.584 0.065 0.000 1.195 195 A CA 1.362 53.497 52.037 0.162 0.000 0.616 195 A CB -0.482 18.654 19.000 0.225 0.000 0.832 195 A HN 0.112 nan 8.150 nan 0.000 0.443 196 R N -0.321 120.022 120.500 -0.261 0.000 2.096 196 R HA -0.168 4.172 4.340 -0.001 0.000 0.240 196 R C 1.719 178.020 176.300 0.003 0.000 1.139 196 R CA 1.656 57.520 56.100 -0.393 0.000 0.952 196 R CB -0.636 29.397 30.300 -0.445 0.000 0.854 196 R HN 0.497 nan 8.270 nan 0.000 0.436 197 D N 0.718 121.144 120.400 0.044 0.000 2.149 197 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 197 D C 1.950 178.378 176.300 0.213 0.000 0.990 197 D CA 0.997 55.062 54.000 0.110 0.000 0.839 197 D CB -0.171 40.687 40.800 0.097 0.000 0.948 197 D HN 0.199 nan 8.370 nan 0.000 0.460 198 L N -0.546 120.822 121.223 0.242 0.000 2.093 198 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 198 L C 2.340 179.561 176.870 0.584 0.000 1.085 198 L CA 0.797 55.817 54.840 0.300 0.000 0.755 198 L CB -0.327 41.681 42.059 -0.085 0.000 0.904 198 L HN 0.079 nan 8.230 nan 0.000 0.435 199 Y N 1.142 121.722 120.300 0.467 0.000 2.184 199 Y HA -0.239 4.311 4.550 -0.001 0.000 0.290 199 Y C 2.225 178.271 175.900 0.245 0.000 1.129 199 Y CA 1.547 59.903 58.100 0.426 0.000 1.144 199 Y CB -0.237 38.327 38.460 0.175 0.000 0.995 199 Y HN 0.191 nan 8.280 nan 0.000 0.513 200 D N 0.233 120.691 120.400 0.097 0.000 2.178 200 D HA -0.121 4.519 4.640 -0.001 0.000 0.201 200 D C 1.989 178.260 176.300 -0.048 0.000 0.980 200 D CA 1.444 55.408 54.000 -0.059 0.000 0.842 200 D CB -0.469 40.341 40.800 0.018 0.000 0.948 200 D HN 0.458 nan 8.370 nan 0.000 0.472 201 A N -0.398 122.458 122.820 0.060 0.000 2.238 201 A HA 0.416 4.735 4.320 -0.001 0.000 0.208 201 A C 1.598 179.042 177.584 -0.233 0.000 1.177 201 A CA 1.227 53.230 52.037 -0.057 0.000 0.804 201 A CB 0.107 19.110 19.000 0.004 0.000 0.823 201 A HN 0.304 nan 8.150 nan 0.000 0.482 202 G N -1.478 107.281 108.800 -0.067 0.000 2.573 202 G HA2 0.253 4.213 3.960 -0.001 0.000 0.178 202 G HA3 0.253 4.213 3.960 -0.001 0.000 0.178 202 G C 0.996 175.865 174.900 -0.052 0.000 1.706 202 G CA 0.631 45.653 45.100 -0.131 0.000 0.760 202 G HN 0.046 nan 8.290 nan 0.000 0.778 203 V N 1.823 121.807 119.914 0.116 0.000 2.380 203 V HA -0.191 3.928 4.120 -0.001 0.000 0.251 203 V C 2.698 178.735 176.094 -0.095 0.000 1.063 203 V CA 2.592 64.957 62.300 0.108 0.000 1.055 203 V CB -0.421 31.624 31.823 0.371 0.000 0.657 203 V HN 0.493 nan 8.190 nan 0.000 0.455 204 K N 0.646 120.781 120.400 -0.442 0.000 2.211 204 K HA -0.128 4.191 4.320 -0.001 0.000 0.203 204 K C 1.004 177.464 176.600 -0.233 0.000 1.050 204 K CA 0.680 56.639 56.287 -0.547 0.000 0.945 204 K CB 0.181 32.090 32.500 -0.986 0.000 0.732 204 K HN 0.666 nan 8.250 nan 0.000 0.451 205 R N -0.112 120.280 120.500 -0.179 0.000 2.888 205 R HA 0.348 4.687 4.340 -0.001 0.000 0.266 205 R C -1.107 175.134 176.300 -0.099 0.000 1.020 205 R CA -1.068 54.960 56.100 -0.119 0.000 0.963 205 R CB 1.011 31.240 30.300 -0.119 0.000 1.197 205 R HN -0.246 nan 8.270 nan 0.000 0.481 206 K N 1.099 121.453 120.400 -0.077 0.000 2.350 206 K HA 0.320 4.640 4.320 -0.001 0.000 0.279 206 K C 0.332 176.877 176.600 -0.092 0.000 1.027 206 K CA 0.989 57.234 56.287 -0.071 0.000 0.969 206 K CB 0.896 33.365 32.500 -0.052 0.000 0.954 206 K HN 0.884 nan 8.250 nan 0.000 0.474 207 G N 1.662 110.400 108.800 -0.103 0.000 2.681 207 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.220 207 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.220 207 G C -0.834 173.950 174.900 -0.193 0.000 1.353 207 G CA -0.670 44.354 45.100 -0.127 0.000 0.872 207 G HN 0.550 nan 8.290 nan 0.000 0.557 208 T N -0.163 114.251 114.554 -0.234 0.000 2.956 208 T HA 0.506 4.856 4.350 -0.001 0.000 0.312 208 T C -1.207 173.296 174.700 -0.327 0.000 1.151 208 T CA -0.078 61.794 62.100 -0.379 0.000 1.024 208 T CB 2.052 70.595 68.868 -0.540 0.000 1.140 208 T HN 0.780 nan 8.240 nan 0.000 0.473 209 D N 2.453 122.624 120.400 -0.380 0.000 2.638 209 D HA 0.256 4.896 4.640 -0.001 0.000 0.245 209 D C 1.316 177.457 176.300 -0.265 0.000 1.176 209 D CA -0.529 53.329 54.000 -0.237 0.000 0.996 209 D CB 0.027 40.736 40.800 -0.151 0.000 1.012 209 D HN 0.219 nan 8.370 nan 0.000 0.515 210 V N 3.400 123.178 119.914 -0.227 0.000 2.380 210 V HA -0.183 3.937 4.120 -0.001 0.000 0.251 210 V C -0.676 175.494 176.094 0.127 0.000 1.063 210 V CA 1.661 63.921 62.300 -0.067 0.000 1.055 210 V CB -1.060 30.782 31.823 0.031 0.000 0.657 210 V HN 0.448 nan 8.190 nan 0.000 0.455 211 P HA -0.149 nan 4.420 nan 0.000 0.217 211 P C 1.664 179.051 177.300 0.144 0.000 1.150 211 P CA 1.243 64.406 63.100 0.104 0.000 0.832 211 P CB 0.013 31.745 31.700 0.052 0.000 0.787 212 K N -1.154 119.325 120.400 0.131 0.000 2.025 212 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 212 K C 1.768 178.559 176.600 0.318 0.000 1.049 212 K CA 1.469 57.864 56.287 0.179 0.000 0.933 212 K CB -1.200 31.388 32.500 0.148 0.000 0.714 212 K HN 0.013 nan 8.250 nan 0.000 0.438 213 W N 1.054 122.396 121.300 0.071 0.000 2.338 213 W HA -0.047 4.613 4.660 -0.001 0.000 0.304 213 W C 1.962 178.637 176.519 0.261 0.000 1.212 213 W CA 0.995 58.398 57.345 0.096 0.000 1.264 213 W CB -0.652 28.770 29.460 -0.063 0.000 1.142 213 W HN 0.064 nan 8.180 nan 0.000 0.512 214 I N -0.868 120.018 120.570 0.526 0.000 2.142 214 I HA -0.348 3.822 4.170 -0.001 0.000 0.240 214 I C 2.688 178.921 176.117 0.194 0.000 1.078 214 I CA 1.689 63.191 61.300 0.337 0.000 1.343 214 I CB -1.130 37.000 38.000 0.217 0.000 1.046 214 I HN -0.131 nan 8.210 nan 0.000 0.405 215 S N 1.314 117.114 115.700 0.166 0.000 2.369 215 S HA -0.237 4.233 4.470 -0.001 0.000 0.225 215 S C 2.051 176.711 174.600 0.099 0.000 1.043 215 S CA 1.858 60.122 58.200 0.107 0.000 1.074 215 S CB -0.405 62.854 63.200 0.099 0.000 0.962 215 S HN 0.321 nan 8.310 nan 0.000 0.433 216 I N 0.769 121.414 120.570 0.126 0.000 2.202 216 I HA -0.169 4.001 4.170 -0.001 0.000 0.242 216 I C 2.479 178.647 176.117 0.085 0.000 1.091 216 I CA 1.404 62.763 61.300 0.099 0.000 1.368 216 I CB -0.318 37.743 38.000 0.102 0.000 1.058 216 I HN 0.368 nan 8.210 nan 0.000 0.410 217 M N -0.016 119.660 119.600 0.126 0.000 2.557 217 M HA -0.088 4.391 4.480 -0.001 0.000 0.259 217 M C 1.980 178.319 176.300 0.066 0.000 1.086 217 M CA 1.505 56.880 55.300 0.124 0.000 1.096 217 M CB -0.375 32.363 32.600 0.231 0.000 1.424 217 M HN 0.436 nan 8.290 nan 0.000 0.488 218 T N -3.828 110.756 114.554 0.050 0.000 3.000 218 T HA 0.140 4.490 4.350 -0.001 0.000 0.248 218 T C 1.403 176.104 174.700 0.001 0.000 1.034 218 T CA 0.117 62.223 62.100 0.010 0.000 1.060 218 T CB 0.099 68.964 68.868 -0.004 0.000 0.983 218 T HN 0.336 nan 8.240 nan 0.000 0.482 219 E N 0.546 120.753 120.200 0.012 0.000 2.216 219 E HA 0.173 4.523 4.350 -0.001 0.000 0.192 219 E C 0.587 177.179 176.600 -0.015 0.000 0.973 219 E CA -0.061 56.337 56.400 -0.002 0.000 0.851 219 E CB 0.345 30.047 29.700 0.003 0.000 0.804 219 E HN 0.200 nan 8.360 nan 0.000 0.477 220 R N 1.694 122.195 120.500 0.001 0.000 2.615 220 R HA 0.159 4.498 4.340 -0.001 0.000 0.270 220 R C 0.441 176.735 176.300 -0.009 0.000 1.081 220 R CA -0.114 55.985 56.100 -0.000 0.000 1.154 220 R CB 0.714 31.101 30.300 0.145 0.000 1.063 220 R HN 0.092 nan 8.270 nan 0.000 0.519 221 S N -0.433 115.253 115.700 -0.023 0.000 2.593 221 S HA 0.058 4.528 4.470 -0.001 0.000 0.269 221 S C 1.563 176.154 174.600 -0.015 0.000 1.334 221 S CA -0.861 57.327 58.200 -0.021 0.000 1.015 221 S CB 0.912 64.094 63.200 -0.030 0.000 0.912 221 S HN 0.289 nan 8.310 nan 0.000 0.541 222 V N 2.639 122.531 119.914 -0.036 0.000 2.255 222 V HA -0.099 4.020 4.120 -0.001 0.000 0.247 222 V C -0.560 175.487 176.094 -0.077 0.000 1.051 222 V CA 1.977 64.239 62.300 -0.063 0.000 1.018 222 V CB -2.096 29.702 31.823 -0.041 0.000 0.641 222 V HN 0.728 nan 8.190 nan 0.000 0.445 223 P HA -0.222 nan 4.420 nan 0.000 0.216 223 P C 1.624 178.889 177.300 -0.060 0.000 1.157 223 P CA 2.042 65.116 63.100 -0.043 0.000 0.880 223 P CB -0.106 31.580 31.700 -0.022 0.000 0.791 224 H N -0.460 118.528 119.070 -0.137 0.000 2.290 224 H HA -0.084 4.472 4.556 -0.001 0.000 0.298 224 H C 1.839 177.031 175.328 -0.226 0.000 1.087 224 H CA 1.584 57.538 56.048 -0.156 0.000 1.291 224 H CB -1.061 28.619 29.762 -0.136 0.000 1.369 224 H HN -0.049 nan 8.280 nan 0.000 0.492 225 L N 0.142 121.159 121.223 -0.342 0.000 2.079 225 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 225 L C 2.653 179.017 176.870 -0.844 0.000 1.081 225 L CA 1.495 55.916 54.840 -0.697 0.000 0.752 225 L CB -0.498 41.170 42.059 -0.650 0.000 0.896 225 L HN 0.486 nan 8.230 nan 0.000 0.433 226 Q N 0.040 119.571 119.800 -0.447 0.000 2.096 226 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 226 Q C 2.188 178.080 176.000 -0.181 0.000 0.982 226 Q CA 1.562 57.216 55.803 -0.248 0.000 0.850 226 Q CB -0.079 28.595 28.738 -0.107 0.000 0.901 226 Q HN 0.511 nan 8.270 nan 0.000 0.422 227 K N -0.071 120.203 120.400 -0.210 0.000 2.155 227 K HA -0.054 4.266 4.320 -0.001 0.000 0.203 227 K C 2.109 178.625 176.600 -0.140 0.000 1.052 227 K CA 0.887 57.095 56.287 -0.131 0.000 0.948 227 K CB 0.067 32.494 32.500 -0.122 0.000 0.728 227 K HN 0.011 nan 8.250 nan 0.000 0.448 228 V N 1.298 121.020 119.914 -0.320 0.000 2.295 228 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 228 V C 1.983 178.120 176.094 0.070 0.000 1.049 228 V CA 1.776 63.944 62.300 -0.219 0.000 1.024 228 V CB -0.593 30.983 31.823 -0.411 0.000 0.648 228 V HN 0.267 nan 8.190 nan 0.000 0.447 229 F N -0.265 119.649 119.950 -0.061 0.000 2.269 229 F HA -0.196 4.331 4.527 -0.001 0.000 0.301 229 F C 2.507 178.352 175.800 0.075 0.000 1.082 229 F CA 1.160 59.151 58.000 -0.016 0.000 1.360 229 F CB -0.136 38.823 39.000 -0.069 0.000 1.041 229 F HN 0.264 nan 8.300 nan 0.000 0.512 230 D N 0.306 120.833 120.400 0.212 0.000 2.137 230 D HA -0.131 4.508 4.640 -0.001 0.000 0.202 230 D C 2.265 178.643 176.300 0.129 0.000 0.970 230 D CA 0.676 54.759 54.000 0.139 0.000 0.837 230 D CB -0.007 40.838 40.800 0.076 0.000 0.981 230 D HN 0.055 nan 8.370 nan 0.000 0.475 231 R N 0.143 120.725 120.500 0.137 0.000 2.096 231 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 231 R C 2.157 178.588 176.300 0.219 0.000 1.127 231 R CA 1.134 57.321 56.100 0.144 0.000 0.968 231 R CB -1.332 29.066 30.300 0.165 0.000 0.861 231 R HN 0.233 nan 8.270 nan 0.000 0.440 232 Y N 1.363 121.752 120.300 0.149 0.000 2.193 232 Y HA -0.237 4.312 4.550 -0.001 0.000 0.285 232 Y C 1.290 177.246 175.900 0.093 0.000 1.166 232 Y CA 2.118 60.315 58.100 0.161 0.000 1.181 232 Y CB -0.040 38.504 38.460 0.141 0.000 0.976 232 Y HN 0.082 nan 8.280 nan 0.000 0.520 233 K N -0.884 119.536 120.400 0.033 0.000 2.442 233 K HA -0.118 4.202 4.320 -0.001 0.000 0.198 233 K C 2.332 178.819 176.600 -0.189 0.000 1.042 233 K CA 1.009 57.236 56.287 -0.101 0.000 0.958 233 K CB -0.167 32.328 32.500 -0.008 0.000 0.766 233 K HN 0.195 nan 8.250 nan 0.000 0.474 234 S N -0.434 115.158 115.700 -0.180 0.000 2.470 234 S HA -0.017 4.452 4.470 -0.001 0.000 0.225 234 S C 1.351 175.668 174.600 -0.473 0.000 1.006 234 S CA 0.486 58.507 58.200 -0.298 0.000 0.934 234 S CB 0.061 63.074 63.200 -0.312 0.000 0.778 234 S HN 0.342 nan 8.310 nan 0.000 0.517 235 Y N 0.650 120.689 120.300 -0.435 0.000 2.524 235 Y HA 0.417 4.967 4.550 -0.001 0.000 0.270 235 Y C 1.296 176.558 175.900 -1.064 0.000 1.094 235 Y CA 0.200 57.889 58.100 -0.684 0.000 1.276 235 Y CB 0.322 38.377 38.460 -0.675 0.000 1.130 235 Y HN 0.202 nan 8.280 nan 0.000 0.536 236 S N -0.025 115.230 115.700 -0.741 0.000 2.501 236 S HA 0.307 4.777 4.470 -0.001 0.000 0.301 236 S C -2.122 172.263 174.600 -0.359 0.000 1.096 236 S CA -1.745 56.133 58.200 -0.536 0.000 1.063 236 S CB 1.333 64.185 63.200 -0.580 0.000 1.042 236 S HN -0.130 nan 8.310 nan 0.000 0.494 237 P HA 0.095 nan 4.420 nan 0.000 0.223 237 P C -0.909 176.038 177.300 -0.588 0.000 1.151 237 P CA 0.973 63.746 63.100 -0.545 0.000 0.787 237 P CB -0.038 31.178 31.700 -0.806 0.000 0.788 238 Y N -0.173 120.131 120.300 0.007 0.000 2.446 238 Y HA 0.339 4.888 4.550 -0.001 0.000 0.338 238 Y C 0.917 176.873 175.900 0.092 0.000 1.055 238 Y CA -1.735 56.395 58.100 0.050 0.000 1.101 238 Y CB 0.539 39.052 38.460 0.089 0.000 1.221 238 Y HN -0.164 nan 8.280 nan 0.000 0.460 239 D N 0.484 121.024 120.400 0.234 0.000 2.393 239 D HA 0.022 4.662 4.640 -0.001 0.000 0.246 239 D C 1.138 177.574 176.300 0.225 0.000 1.275 239 D CA -0.418 53.712 54.000 0.217 0.000 0.979 239 D CB 0.588 41.448 40.800 0.100 0.000 1.101 239 D HN 0.529 nan 8.370 nan 0.000 0.505 240 M N -0.270 119.340 119.600 0.016 0.000 2.073 240 M HA -0.085 4.394 4.480 -0.001 0.000 0.258 240 M C 1.792 177.909 176.300 -0.305 0.000 1.070 240 M CA 1.608 56.666 55.300 -0.404 0.000 1.103 240 M CB -0.816 31.202 32.600 -0.971 0.000 1.321 240 M HN 0.557 nan 8.290 nan 0.000 0.405 241 L N -0.743 120.349 121.223 -0.218 0.000 1.990 241 L HA -0.260 4.080 4.340 -0.001 0.000 0.213 241 L C 2.461 179.297 176.870 -0.056 0.000 1.072 241 L CA 1.897 56.660 54.840 -0.130 0.000 0.755 241 L CB -0.916 41.099 42.059 -0.074 0.000 0.889 241 L HN 0.339 nan 8.230 nan 0.000 0.432 242 E N 0.201 120.400 120.200 -0.002 0.000 2.051 242 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 242 E C 2.183 178.783 176.600 0.001 0.000 0.991 242 E CA 1.890 58.301 56.400 0.018 0.000 0.799 242 E CB -0.172 29.587 29.700 0.100 0.000 0.748 242 E HN 0.263 nan 8.360 nan 0.000 0.449 243 S N -0.037 115.716 115.700 0.088 0.000 2.387 243 S HA -0.160 4.309 4.470 -0.001 0.000 0.230 243 S C 1.971 176.651 174.600 0.134 0.000 1.035 243 S CA 1.329 59.620 58.200 0.152 0.000 1.014 243 S CB -0.373 63.017 63.200 0.318 0.000 0.836 243 S HN 0.299 nan 8.310 nan 0.000 0.466 244 I N 1.039 121.625 120.570 0.028 0.000 2.163 244 I HA -0.181 3.988 4.170 -0.001 0.000 0.240 244 I C 2.668 178.821 176.117 0.060 0.000 1.081 244 I CA 1.182 62.524 61.300 0.070 0.000 1.353 244 I CB -0.309 37.658 38.000 -0.055 0.000 1.054 244 I HN 0.165 nan 8.210 nan 0.000 0.407 245 R N 0.748 121.255 120.500 0.012 0.000 2.139 245 R HA -0.213 4.127 4.340 -0.001 0.000 0.243 245 R C 2.211 178.494 176.300 -0.027 0.000 1.145 245 R CA 1.448 57.546 56.100 -0.004 0.000 0.976 245 R CB -0.224 30.064 30.300 -0.019 0.000 0.866 245 R HN 0.387 nan 8.270 nan 0.000 0.449 246 K N -0.266 120.103 120.400 -0.052 0.000 2.186 246 K HA -0.050 4.270 4.320 -0.001 0.000 0.202 246 K C 1.813 178.379 176.600 -0.057 0.000 1.052 246 K CA 0.700 56.933 56.287 -0.089 0.000 0.965 246 K CB 0.272 32.660 32.500 -0.187 0.000 0.746 246 K HN 0.082 nan 8.250 nan 0.000 0.457 247 E N 0.273 120.460 120.200 -0.021 0.000 2.190 247 E HA -0.027 4.322 4.350 -0.001 0.000 0.191 247 E C 1.091 177.627 176.600 -0.107 0.000 0.978 247 E CA 0.600 56.946 56.400 -0.090 0.000 0.839 247 E CB 0.432 30.030 29.700 -0.169 0.000 0.787 247 E HN 0.128 nan 8.360 nan 0.000 0.473 248 V N -1.031 118.861 119.914 -0.036 0.000 3.184 248 V HA 0.698 4.818 4.120 -0.001 0.000 0.308 248 V C -0.429 175.674 176.094 0.014 0.000 1.243 248 V CA -1.032 61.262 62.300 -0.009 0.000 1.058 248 V CB 2.101 33.958 31.823 0.057 0.000 1.183 248 V HN 0.131 nan 8.190 nan 0.000 0.471 249 K N -1.202 119.213 120.400 0.026 0.000 2.617 249 K HA 0.767 5.087 4.320 -0.001 0.000 0.293 249 K C 0.114 176.713 176.600 -0.001 0.000 1.034 249 K CA -0.268 56.024 56.287 0.009 0.000 0.884 249 K CB 1.088 33.582 32.500 -0.010 0.000 1.541 249 K HN 2.287 nan 8.250 nan 0.000 0.409 250 G N 1.024 109.807 108.800 -0.029 0.000 2.598 250 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.244 250 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.244 250 G C 0.072 174.892 174.900 -0.133 0.000 1.302 250 G CA 0.500 45.556 45.100 -0.073 0.000 0.903 250 G HN 0.762 nan 8.290 nan 0.000 0.575 251 D N -0.381 119.855 120.400 -0.273 0.000 2.133 251 D HA -0.108 4.532 4.640 -0.001 0.000 0.195 251 D C 2.585 178.640 176.300 -0.409 0.000 0.997 251 D CA 1.577 55.230 54.000 -0.577 0.000 0.840 251 D CB -0.181 39.874 40.800 -1.241 0.000 0.947 251 D HN 0.349 nan 8.370 nan 0.000 0.452 252 L N 1.457 122.592 121.223 -0.148 0.000 1.971 252 L HA -0.235 4.105 4.340 -0.001 0.000 0.215 252 L C 2.315 179.322 176.870 0.228 0.000 1.072 252 L CA 2.098 57.018 54.840 0.133 0.000 0.758 252 L CB -0.764 41.421 42.059 0.210 0.000 0.889 252 L HN 0.034 nan 8.230 nan 0.000 0.433 253 E N -0.734 119.568 120.200 0.170 0.000 2.070 253 E HA -0.317 4.033 4.350 -0.001 0.000 0.197 253 E C 2.139 178.828 176.600 0.148 0.000 1.004 253 E CA 1.806 58.321 56.400 0.192 0.000 0.805 253 E CB -0.470 29.284 29.700 0.091 0.000 0.744 253 E HN 0.714 nan 8.360 nan 0.000 0.451 254 N N -0.431 118.297 118.700 0.046 0.000 2.061 254 N HA -0.256 4.484 4.740 -0.001 0.000 0.193 254 N C 1.892 177.444 175.510 0.071 0.000 1.030 254 N CA 1.255 54.322 53.050 0.027 0.000 0.856 254 N CB -0.188 38.266 38.487 -0.055 0.000 1.023 254 N HN 0.289 nan 8.380 nan 0.000 0.424 255 A N 0.562 123.428 122.820 0.077 0.000 1.865 255 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 255 A C 1.970 179.571 177.584 0.029 0.000 1.191 255 A CA 1.246 53.330 52.037 0.079 0.000 0.623 255 A CB -1.177 17.905 19.000 0.136 0.000 0.826 255 A HN 0.394 nan 8.150 nan 0.000 0.444 256 F N -0.001 119.992 119.950 0.072 0.000 2.095 256 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 256 F C 2.244 178.023 175.800 -0.035 0.000 1.104 256 F CA 1.425 59.439 58.000 0.023 0.000 1.232 256 F CB -0.298 38.736 39.000 0.057 0.000 0.987 256 F HN 0.115 nan 8.300 nan 0.000 0.475 257 L N -0.301 121.033 121.223 0.185 0.000 2.042 257 L HA -0.281 4.058 4.340 -0.001 0.000 0.210 257 L C 2.229 179.134 176.870 0.059 0.000 1.076 257 L CA 1.425 56.315 54.840 0.083 0.000 0.749 257 L CB -0.728 41.377 42.059 0.077 0.000 0.893 257 L HN 0.256 nan 8.230 nan 0.000 0.432 258 N N -0.031 118.708 118.700 0.064 0.000 2.106 258 N HA -0.191 4.549 4.740 -0.001 0.000 0.188 258 N C 1.866 177.262 175.510 -0.190 0.000 1.029 258 N CA 1.169 54.228 53.050 0.015 0.000 0.848 258 N CB -0.099 38.420 38.487 0.052 0.000 1.007 258 N HN 0.154 nan 8.380 nan 0.000 0.423 259 L N 1.622 122.778 121.223 -0.112 0.000 2.012 259 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 259 L C 2.156 178.993 176.870 -0.056 0.000 1.073 259 L CA 1.371 56.143 54.840 -0.114 0.000 0.748 259 L CB -0.637 41.389 42.059 -0.056 0.000 0.891 259 L HN -0.107 nan 8.230 nan 0.000 0.431 260 V N -0.416 119.493 119.914 -0.008 0.000 2.407 260 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 260 V C 2.591 178.684 176.094 -0.001 0.000 1.055 260 V CA 1.974 64.277 62.300 0.004 0.000 1.049 260 V CB -0.533 31.166 31.823 -0.207 0.000 0.662 260 V HN 0.585 nan 8.190 nan 0.000 0.455 261 Q N -1.387 118.388 119.800 -0.042 0.000 2.084 261 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 261 Q C 2.400 178.352 176.000 -0.080 0.000 0.978 261 Q CA 2.081 57.881 55.803 -0.004 0.000 0.844 261 Q CB -0.399 28.421 28.738 0.136 0.000 0.898 261 Q HN 0.626 nan 8.270 nan 0.000 0.426 262 C N 0.113 119.236 119.300 -0.294 0.000 2.419 262 C HA -0.108 4.351 4.460 -0.001 0.000 0.281 262 C C 2.440 177.368 174.990 -0.103 0.000 1.336 262 C CA 0.480 59.308 59.018 -0.317 0.000 1.770 262 C CB -0.802 26.657 27.740 -0.468 0.000 1.929 262 C HN 0.456 nan 8.230 nan 0.000 0.509 263 I N 0.104 120.655 120.570 -0.031 0.000 2.235 263 I HA -0.181 3.988 4.170 -0.001 0.000 0.241 263 I C 2.630 178.774 176.117 0.044 0.000 1.085 263 I CA 1.309 62.622 61.300 0.022 0.000 1.378 263 I CB -0.569 37.489 38.000 0.097 0.000 1.076 263 I HN 0.386 nan 8.210 nan 0.000 0.415 264 Q N 0.241 120.097 119.800 0.094 0.000 2.084 264 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 264 Q C 0.458 176.488 176.000 0.050 0.000 0.978 264 Q CA 0.969 56.826 55.803 0.089 0.000 0.844 264 Q CB -0.001 28.800 28.738 0.104 0.000 0.898 264 Q HN 0.293 nan 8.270 nan 0.000 0.426 265 N N -0.551 118.178 118.700 0.047 0.000 3.049 265 N HA 0.058 4.798 4.740 -0.001 0.000 0.241 265 N C -0.644 174.918 175.510 0.087 0.000 1.323 265 N CA -0.025 53.058 53.050 0.054 0.000 0.824 265 N CB 0.893 39.411 38.487 0.051 0.000 1.557 265 N HN -0.053 nan 8.380 nan 0.000 0.612 266 K N 2.405 122.858 120.400 0.089 0.000 2.057 266 K HA 0.069 4.388 4.320 -0.001 0.000 0.206 266 K C -1.076 175.702 176.600 0.297 0.000 1.050 266 K CA 1.249 57.629 56.287 0.155 0.000 0.935 266 K CB -0.133 32.465 32.500 0.164 0.000 0.715 266 K HN 0.307 nan 8.250 nan 0.000 0.439 267 P HA -0.178 nan 4.420 nan 0.000 0.215 267 P C 1.176 178.627 177.300 0.251 0.000 1.153 267 P CA 0.907 64.163 63.100 0.260 0.000 0.853 267 P CB 0.072 31.851 31.700 0.131 0.000 0.788 268 L N -1.545 119.781 121.223 0.172 0.000 2.083 268 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 268 L C 2.365 179.319 176.870 0.140 0.000 1.083 268 L CA 1.690 56.610 54.840 0.133 0.000 0.752 268 L CB -1.565 40.539 42.059 0.076 0.000 0.899 268 L HN -0.067 nan 8.230 nan 0.000 0.433 269 Y N -0.468 119.836 120.300 0.007 0.000 2.081 269 Y HA -0.324 4.226 4.550 -0.001 0.000 0.280 269 Y C 2.111 177.959 175.900 -0.087 0.000 1.163 269 Y CA 2.113 60.151 58.100 -0.104 0.000 1.135 269 Y CB -0.726 37.570 38.460 -0.273 0.000 0.970 269 Y HN 0.204 nan 8.280 nan 0.000 0.498 270 F N -0.009 119.936 119.950 -0.009 0.000 2.293 270 F HA -0.032 4.495 4.527 -0.001 0.000 0.300 270 F C 2.557 178.360 175.800 0.005 0.000 1.086 270 F CA 1.030 58.979 58.000 -0.084 0.000 1.375 270 F CB -1.052 37.997 39.000 0.082 0.000 1.045 270 F HN 0.193 nan 8.300 nan 0.000 0.516 271 A N -0.265 122.725 122.820 0.283 0.000 1.930 271 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 271 A C 1.979 179.761 177.584 0.331 0.000 1.175 271 A CA 1.841 54.118 52.037 0.401 0.000 0.627 271 A CB -0.614 18.634 19.000 0.412 0.000 0.815 271 A HN 0.220 nan 8.150 nan 0.000 0.443 272 D N -0.484 120.012 120.400 0.160 0.000 2.149 272 D HA -0.081 4.559 4.640 -0.001 0.000 0.201 272 D C 2.152 178.487 176.300 0.059 0.000 0.972 272 D CA 0.685 54.761 54.000 0.126 0.000 0.835 272 D CB -0.272 40.555 40.800 0.046 0.000 0.966 272 D HN 0.243 nan 8.370 nan 0.000 0.476 273 R N 0.445 120.894 120.500 -0.085 0.000 2.096 273 R HA -0.021 4.318 4.340 -0.001 0.000 0.235 273 R C 2.549 178.866 176.300 0.028 0.000 1.127 273 R CA 0.335 56.378 56.100 -0.095 0.000 0.968 273 R CB -0.790 29.378 30.300 -0.220 0.000 0.861 273 R HN 0.297 nan 8.270 nan 0.000 0.440 274 L N -0.564 120.722 121.223 0.104 0.000 2.056 274 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 274 L C 2.471 179.412 176.870 0.118 0.000 1.078 274 L CA 1.236 56.142 54.840 0.110 0.000 0.749 274 L CB -0.557 41.579 42.059 0.128 0.000 0.901 274 L HN 0.099 nan 8.230 nan 0.000 0.433 275 Y N 1.157 121.462 120.300 0.009 0.000 2.145 275 Y HA -0.288 4.262 4.550 -0.001 0.000 0.286 275 Y C 2.285 178.104 175.900 -0.134 0.000 1.145 275 Y CA 1.771 59.730 58.100 -0.235 0.000 1.148 275 Y CB -0.219 37.789 38.460 -0.752 0.000 0.981 275 Y HN 0.214 nan 8.280 nan 0.000 0.507 276 D N -0.655 119.719 120.400 -0.044 0.000 2.178 276 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 276 D C 2.392 178.626 176.300 -0.110 0.000 0.980 276 D CA 1.640 55.587 54.000 -0.089 0.000 0.842 276 D CB -0.531 40.270 40.800 0.001 0.000 0.948 276 D HN 0.492 nan 8.370 nan 0.000 0.472 277 S N -0.917 114.741 115.700 -0.070 0.000 2.515 277 S HA -0.043 4.426 4.470 -0.001 0.000 0.231 277 S C 1.716 176.274 174.600 -0.070 0.000 0.987 277 S CA 0.629 58.798 58.200 -0.051 0.000 0.936 277 S CB -0.051 63.137 63.200 -0.020 0.000 0.766 277 S HN 0.220 nan 8.310 nan 0.000 0.528 278 M N 0.359 119.892 119.600 -0.112 0.000 2.260 278 M HA 0.240 4.719 4.480 -0.001 0.000 0.295 278 M C 1.828 178.054 176.300 -0.124 0.000 1.042 278 M CA 0.183 55.435 55.300 -0.079 0.000 1.116 278 M CB 0.314 32.919 32.600 0.008 0.000 1.796 278 M HN 0.336 nan 8.290 nan 0.000 0.617 279 K N 1.299 121.506 120.400 -0.322 0.000 2.059 279 K HA -0.070 4.250 4.320 -0.001 0.000 0.212 279 K C 1.143 177.649 176.600 -0.157 0.000 1.050 279 K CA 1.714 57.765 56.287 -0.392 0.000 0.927 279 K CB -0.594 31.430 32.500 -0.793 0.000 0.714 279 K HN 0.273 nan 8.250 nan 0.000 0.447 280 G N 0.952 109.682 108.800 -0.116 0.000 2.695 280 G HA2 0.138 4.098 3.960 -0.001 0.000 0.213 280 G HA3 0.138 4.098 3.960 -0.001 0.000 0.213 280 G C -1.272 173.603 174.900 -0.042 0.000 1.406 280 G CA -0.803 44.263 45.100 -0.058 0.000 1.049 280 G HN 0.233 nan 8.290 nan 0.000 0.573 281 K N 0.444 120.828 120.400 -0.026 0.000 2.489 281 K HA 0.370 4.690 4.320 -0.001 0.000 0.278 281 K C 1.035 177.623 176.600 -0.019 0.000 1.000 281 K CA 0.860 57.136 56.287 -0.019 0.000 1.012 281 K CB -0.368 32.126 32.500 -0.011 0.000 0.903 281 K HN 1.151 nan 8.250 nan 0.000 0.485 282 G N 2.594 111.385 108.800 -0.015 0.000 2.578 282 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.275 282 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.275 282 G C -0.802 174.087 174.900 -0.018 0.000 1.271 282 G CA 0.111 45.206 45.100 -0.008 0.000 0.941 282 G HN 0.691 nan 8.290 nan 0.000 0.564 283 T N 0.066 114.612 114.554 -0.014 0.000 2.993 283 T HA 0.553 4.902 4.350 -0.001 0.000 0.312 283 T C 0.036 174.717 174.700 -0.031 0.000 1.115 283 T CA -0.715 61.368 62.100 -0.028 0.000 1.027 283 T CB 1.738 70.589 68.868 -0.028 0.000 1.116 283 T HN 0.661 nan 8.240 nan 0.000 0.464 284 R N 2.187 122.669 120.500 -0.030 0.000 4.138 284 R HA 0.151 4.491 4.340 -0.001 0.000 0.206 284 R C 0.659 176.944 176.300 -0.026 0.000 1.667 284 R CA -0.266 55.822 56.100 -0.020 0.000 1.481 284 R CB -0.150 30.143 30.300 -0.012 0.000 1.388 284 R HN 0.605 nan 8.270 nan 0.000 0.776 285 D N 1.503 121.862 120.400 -0.067 0.000 2.172 285 D HA -0.275 4.364 4.640 -0.001 0.000 0.196 285 D C 1.583 177.873 176.300 -0.017 0.000 0.999 285 D CA 1.492 55.428 54.000 -0.107 0.000 0.856 285 D CB 0.269 40.809 40.800 -0.434 0.000 0.934 285 D HN 0.375 nan 8.370 nan 0.000 0.453 286 K N 1.014 121.419 120.400 0.009 0.000 2.063 286 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 286 K C 2.110 178.744 176.600 0.057 0.000 1.048 286 K CA 1.117 57.432 56.287 0.045 0.000 0.928 286 K CB 0.061 32.586 32.500 0.042 0.000 0.713 286 K HN -0.049 nan 8.250 nan 0.000 0.442 287 V N 1.257 121.197 119.914 0.044 0.000 2.283 287 V HA -0.207 3.913 4.120 -0.001 0.000 0.243 287 V C 2.269 178.400 176.094 0.061 0.000 1.039 287 V CA 1.419 63.753 62.300 0.056 0.000 1.016 287 V CB -0.558 31.290 31.823 0.041 0.000 0.650 287 V HN 0.353 nan 8.190 nan 0.000 0.449 288 L N 0.301 121.545 121.223 0.035 0.000 1.990 288 L HA -0.209 4.131 4.340 -0.001 0.000 0.213 288 L C 2.224 179.117 176.870 0.038 0.000 1.072 288 L CA 2.062 56.914 54.840 0.019 0.000 0.755 288 L CB -0.595 41.455 42.059 -0.014 0.000 0.889 288 L HN 0.229 nan 8.230 nan 0.000 0.432 289 I N -0.841 119.774 120.570 0.075 0.000 2.127 289 I HA -0.339 3.831 4.170 -0.001 0.000 0.241 289 I C 2.744 178.950 176.117 0.148 0.000 1.075 289 I CA 1.700 63.069 61.300 0.113 0.000 1.334 289 I CB -0.451 37.646 38.000 0.163 0.000 1.040 289 I HN 0.328 nan 8.210 nan 0.000 0.405 290 R N 1.240 121.850 120.500 0.184 0.000 2.117 290 R HA -0.195 4.145 4.340 -0.001 0.000 0.243 290 R C 2.259 178.671 176.300 0.187 0.000 1.143 290 R CA 1.681 57.931 56.100 0.251 0.000 0.968 290 R CB -0.200 30.176 30.300 0.127 0.000 0.863 290 R HN 0.351 nan 8.270 nan 0.000 0.444 291 I N 0.051 120.682 120.570 0.101 0.000 2.193 291 I HA -0.258 3.911 4.170 -0.001 0.000 0.240 291 I C 2.145 178.240 176.117 -0.037 0.000 1.084 291 I CA 0.790 62.093 61.300 0.005 0.000 1.365 291 I CB -0.212 37.812 38.000 0.039 0.000 1.064 291 I HN 0.207 nan 8.210 nan 0.000 0.410 292 M N 0.155 119.749 119.600 -0.010 0.000 2.202 292 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 292 M C 2.273 178.558 176.300 -0.024 0.000 1.063 292 M CA 1.535 56.815 55.300 -0.034 0.000 1.097 292 M CB -1.213 31.360 32.600 -0.045 0.000 1.382 292 M HN 0.113 nan 8.290 nan 0.000 0.413 293 V N -0.044 119.877 119.914 0.012 0.000 2.283 293 V HA -0.169 3.951 4.120 -0.001 0.000 0.239 293 V C 2.460 178.557 176.094 0.005 0.000 1.035 293 V CA 1.823 64.106 62.300 -0.028 0.000 1.018 293 V CB -0.940 30.813 31.823 -0.118 0.000 0.658 293 V HN 0.569 nan 8.190 nan 0.000 0.459 294 S N 0.633 116.414 115.700 0.134 0.000 2.419 294 S HA -0.176 4.294 4.470 -0.001 0.000 0.233 294 S C 1.798 176.386 174.600 -0.020 0.000 1.016 294 S CA 1.030 59.305 58.200 0.126 0.000 0.974 294 S CB -0.292 63.015 63.200 0.179 0.000 0.786 294 S HN 0.471 nan 8.310 nan 0.000 0.492 295 R N 1.418 121.853 120.500 -0.108 0.000 2.362 295 R HA 0.297 4.637 4.340 -0.001 0.000 0.227 295 R C 2.284 178.539 176.300 -0.075 0.000 0.905 295 R CA 0.766 56.769 56.100 -0.161 0.000 1.067 295 R CB -1.002 29.084 30.300 -0.357 0.000 1.078 295 R HN 0.727 nan 8.270 nan 0.000 0.516 296 S N 0.678 116.349 115.700 -0.048 0.000 2.383 296 S HA -0.114 4.356 4.470 -0.001 0.000 0.229 296 S C 1.354 175.949 174.600 -0.009 0.000 1.030 296 S CA 1.012 59.197 58.200 -0.025 0.000 1.002 296 S CB -0.033 63.150 63.200 -0.028 0.000 0.829 296 S HN 0.320 nan 8.310 nan 0.000 0.467 297 E N -0.042 120.152 120.200 -0.009 0.000 2.496 297 E HA 0.348 4.698 4.350 -0.001 0.000 0.200 297 E C 0.244 176.857 176.600 0.021 0.000 1.016 297 E CA -0.188 56.213 56.400 0.002 0.000 0.962 297 E CB 0.692 30.387 29.700 -0.008 0.000 1.071 297 E HN 0.398 nan 8.360 nan 0.000 0.457 298 V N 0.554 120.485 119.914 0.027 0.000 3.671 298 V HA 0.006 4.126 4.120 -0.001 0.000 0.202 298 V C 0.350 176.504 176.094 0.100 0.000 1.188 298 V CA 0.588 62.920 62.300 0.053 0.000 1.325 298 V CB 0.528 32.366 31.823 0.026 0.000 1.470 298 V HN 0.253 nan 8.190 nan 0.000 0.520 299 D N -1.223 119.218 120.400 0.069 0.000 2.673 299 D HA 0.126 4.766 4.640 -0.001 0.000 0.278 299 D C 1.191 177.542 176.300 0.085 0.000 1.393 299 D CA -0.300 53.763 54.000 0.105 0.000 0.805 299 D CB 0.308 41.151 40.800 0.072 0.000 1.110 299 D HN 0.232 nan 8.370 nan 0.000 0.476 300 M N 0.558 120.192 119.600 0.058 0.000 2.195 300 M HA -0.052 4.428 4.480 -0.001 0.000 0.260 300 M C 1.278 177.629 176.300 0.085 0.000 1.066 300 M CA 1.615 56.942 55.300 0.045 0.000 1.089 300 M CB -0.381 32.234 32.600 0.025 0.000 1.377 300 M HN 0.209 nan 8.290 nan 0.000 0.411 301 L N -1.072 120.226 121.223 0.126 0.000 2.093 301 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 301 L C 2.261 179.216 176.870 0.141 0.000 1.085 301 L CA 1.225 56.153 54.840 0.146 0.000 0.755 301 L CB -0.648 41.529 42.059 0.196 0.000 0.904 301 L HN 0.293 nan 8.230 nan 0.000 0.435 302 K N 0.155 120.628 120.400 0.121 0.000 2.116 302 K HA -0.045 4.275 4.320 -0.001 0.000 0.203 302 K C 2.072 178.734 176.600 0.103 0.000 1.052 302 K CA 0.953 57.279 56.287 0.065 0.000 0.952 302 K CB -0.025 32.450 32.500 -0.041 0.000 0.729 302 K HN 0.194 nan 8.250 nan 0.000 0.446 303 I N 1.062 121.706 120.570 0.124 0.000 2.127 303 I HA -0.330 3.840 4.170 -0.001 0.000 0.241 303 I C 2.399 178.632 176.117 0.193 0.000 1.075 303 I CA 1.452 62.854 61.300 0.170 0.000 1.334 303 I CB -0.257 37.831 38.000 0.146 0.000 1.040 303 I HN 0.137 nan 8.210 nan 0.000 0.405 304 R N 0.177 120.762 120.500 0.142 0.000 2.091 304 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 304 R C 2.577 178.994 176.300 0.196 0.000 1.136 304 R CA 1.765 57.954 56.100 0.149 0.000 0.959 304 R CB -0.505 29.855 30.300 0.100 0.000 0.856 304 R HN 0.351 nan 8.270 nan 0.000 0.437 305 S N 0.747 116.537 115.700 0.149 0.000 2.353 305 S HA -0.183 4.286 4.470 -0.001 0.000 0.222 305 S C 1.824 176.499 174.600 0.125 0.000 1.035 305 S CA 1.300 59.573 58.200 0.122 0.000 1.025 305 S CB -0.079 63.177 63.200 0.093 0.000 0.902 305 S HN 0.234 nan 8.310 nan 0.000 0.440 306 E N 0.060 120.339 120.200 0.130 0.000 2.110 306 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 306 E C 1.754 178.425 176.600 0.119 0.000 0.988 306 E CA 0.836 57.294 56.400 0.097 0.000 0.804 306 E CB -0.529 29.233 29.700 0.103 0.000 0.745 306 E HN 0.717 nan 8.360 nan 0.000 0.458 307 F N 2.044 122.049 119.950 0.091 0.000 2.075 307 F HA -0.230 4.297 4.527 -0.001 0.000 0.297 307 F C 2.482 178.369 175.800 0.145 0.000 1.113 307 F CA 1.706 59.808 58.000 0.170 0.000 1.218 307 F CB 0.061 39.156 39.000 0.158 0.000 0.984 307 F HN -0.099 nan 8.300 nan 0.000 0.472 308 K N 0.771 121.401 120.400 0.383 0.000 2.057 308 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 308 K C 2.306 178.948 176.600 0.069 0.000 1.049 308 K CA 1.541 57.978 56.287 0.249 0.000 0.931 308 K CB -0.478 32.139 32.500 0.196 0.000 0.714 308 K HN 0.198 nan 8.250 nan 0.000 0.440 309 R N 0.382 120.893 120.500 0.018 0.000 2.073 309 R HA -0.138 4.202 4.340 -0.001 0.000 0.234 309 R C 2.250 178.449 176.300 -0.168 0.000 1.134 309 R CA 2.020 58.087 56.100 -0.055 0.000 0.952 309 R CB -0.207 30.064 30.300 -0.048 0.000 0.850 309 R HN 0.201 nan 8.270 nan 0.000 0.433 310 K N -0.775 119.440 120.400 -0.308 0.000 2.062 310 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 310 K C 1.446 177.555 176.600 -0.818 0.000 1.051 310 K CA 1.377 57.293 56.287 -0.618 0.000 0.941 310 K CB -0.002 31.957 32.500 -0.901 0.000 0.719 310 K HN 0.238 nan 8.250 nan 0.000 0.440 311 Y N -0.963 119.089 120.300 -0.414 0.000 2.500 311 Y HA 0.192 4.742 4.550 -0.001 0.000 0.270 311 Y C 1.592 177.416 175.900 -0.128 0.000 1.134 311 Y CA 0.343 58.206 58.100 -0.395 0.000 1.293 311 Y CB 1.041 39.050 38.460 -0.751 0.000 1.063 311 Y HN 0.412 nan 8.280 nan 0.000 0.534 312 G N -0.012 108.789 108.800 0.002 0.000 2.383 312 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.229 312 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.229 312 G C 0.475 175.427 174.900 0.087 0.000 1.089 312 G CA 0.058 45.180 45.100 0.036 0.000 0.640 312 G HN 0.269 nan 8.290 nan 0.000 0.510 313 K N 0.967 121.487 120.400 0.200 0.000 2.258 313 K HA 0.629 4.949 4.320 -0.001 0.000 0.236 313 K C 0.579 177.450 176.600 0.452 0.000 1.008 313 K CA 0.030 56.435 56.287 0.197 0.000 0.869 313 K CB 1.747 34.224 32.500 -0.039 0.000 1.171 313 K HN 0.497 nan 8.250 nan 0.000 0.447 314 S N 0.434 116.368 115.700 0.390 0.000 2.593 314 S HA 0.027 4.496 4.470 -0.001 0.000 0.269 314 S C 1.134 175.997 174.600 0.437 0.000 1.334 314 S CA -0.612 57.833 58.200 0.408 0.000 1.015 314 S CB 0.668 64.031 63.200 0.271 0.000 0.912 314 S HN 0.643 nan 8.310 nan 0.000 0.541 315 L N 1.836 123.070 121.223 0.020 0.000 2.017 315 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 315 L C 2.136 178.970 176.870 -0.060 0.000 1.073 315 L CA 1.912 56.389 54.840 -0.605 0.000 0.745 315 L CB -1.432 40.180 42.059 -0.744 0.000 0.894 315 L HN 0.902 nan 8.230 nan 0.000 0.432 316 Y N -0.746 119.525 120.300 -0.050 0.000 2.062 316 Y HA -0.462 4.088 4.550 -0.001 0.000 0.273 316 Y C 2.594 178.531 175.900 0.061 0.000 1.206 316 Y CA 2.636 60.733 58.100 -0.005 0.000 1.125 316 Y CB -0.857 37.620 38.460 0.027 0.000 0.951 316 Y HN 0.451 nan 8.280 nan 0.000 0.501 317 Y N -0.720 119.763 120.300 0.304 0.000 2.151 317 Y HA -0.373 4.176 4.550 -0.001 0.000 0.284 317 Y C 1.984 177.915 175.900 0.051 0.000 1.166 317 Y CA 2.172 60.391 58.100 0.199 0.000 1.163 317 Y CB -0.924 37.674 38.460 0.230 0.000 0.974 317 Y HN 0.270 nan 8.280 nan 0.000 0.511 318 Y N -0.302 120.052 120.300 0.090 0.000 2.263 318 Y HA -0.179 4.371 4.550 -0.001 0.000 0.292 318 Y C 2.385 178.172 175.900 -0.188 0.000 1.130 318 Y CA 1.617 59.697 58.100 -0.033 0.000 1.179 318 Y CB -0.457 38.078 38.460 0.125 0.000 0.998 318 Y HN 0.119 nan 8.280 nan 0.000 0.532 319 I N -0.392 120.121 120.570 -0.094 0.000 2.226 319 I HA -0.356 3.814 4.170 -0.001 0.000 0.245 319 I C 2.308 178.246 176.117 -0.298 0.000 1.100 319 I CA 1.380 62.543 61.300 -0.230 0.000 1.374 319 I CB -0.491 37.320 38.000 -0.314 0.000 1.057 319 I HN 0.298 nan 8.210 nan 0.000 0.413 320 Q N 0.314 119.905 119.800 -0.349 0.000 2.061 320 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 320 Q C 2.303 178.127 176.000 -0.294 0.000 0.984 320 Q CA 1.424 57.027 55.803 -0.334 0.000 0.846 320 Q CB -0.119 28.438 28.738 -0.303 0.000 0.902 320 Q HN 0.515 nan 8.270 nan 0.000 0.421 321 Q N 0.225 119.802 119.800 -0.372 0.000 2.224 321 Q HA -0.122 4.218 4.340 -0.001 0.000 0.203 321 Q C 0.942 176.817 176.000 -0.208 0.000 0.970 321 Q CA 1.230 56.834 55.803 -0.331 0.000 0.865 321 Q CB -0.011 28.435 28.738 -0.487 0.000 0.922 321 Q HN 0.379 nan 8.270 nan 0.000 0.445 322 D N 0.005 120.299 120.400 -0.177 0.000 2.355 322 D HA -0.012 4.628 4.640 -0.001 0.000 0.206 322 D C 0.377 176.632 176.300 -0.075 0.000 1.010 322 D CA 0.710 54.645 54.000 -0.107 0.000 0.875 322 D CB 0.566 41.319 40.800 -0.080 0.000 0.966 322 D HN 0.267 nan 8.370 nan 0.000 0.512 323 T N -2.590 111.891 114.554 -0.121 0.000 2.926 323 T HA 0.712 5.062 4.350 -0.001 0.000 0.289 323 T C -0.293 174.362 174.700 -0.074 0.000 1.054 323 T CA -0.884 61.172 62.100 -0.073 0.000 1.015 323 T CB 2.807 71.503 68.868 -0.286 0.000 1.167 323 T HN -0.346 nan 8.240 nan 0.000 0.526 324 K N -0.775 119.635 120.400 0.016 0.000 2.466 324 K HA 0.738 5.058 4.320 -0.001 0.000 0.277 324 K C 0.506 177.131 176.600 0.043 0.000 1.039 324 K CA 0.030 56.313 56.287 -0.005 0.000 0.904 324 K CB 1.254 33.758 32.500 0.007 0.000 1.506 324 K HN 1.316 nan 8.250 nan 0.000 0.441 325 G N 1.219 110.026 108.800 0.011 0.000 2.601 325 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.252 325 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.252 325 G C 0.291 175.204 174.900 0.022 0.000 1.294 325 G CA 0.593 45.709 45.100 0.028 0.000 0.912 325 G HN 0.573 nan 8.290 nan 0.000 0.574 326 D N -1.019 119.412 120.400 0.051 0.000 2.178 326 D HA -0.057 4.583 4.640 -0.001 0.000 0.202 326 D C 1.889 178.240 176.300 0.085 0.000 0.974 326 D CA 1.866 55.897 54.000 0.051 0.000 0.841 326 D CB -0.194 40.642 40.800 0.061 0.000 0.953 326 D HN 0.432 nan 8.370 nan 0.000 0.478 327 Y N 1.966 122.257 120.300 -0.015 0.000 2.070 327 Y HA -0.263 4.287 4.550 -0.001 0.000 0.280 327 Y C 2.409 178.277 175.900 -0.054 0.000 1.148 327 Y CA 1.948 60.044 58.100 -0.008 0.000 1.125 327 Y CB -0.694 37.786 38.460 0.033 0.000 0.975 327 Y HN -0.048 nan 8.280 nan 0.000 0.492 328 Q N 0.257 119.931 119.800 -0.209 0.000 2.014 328 Q HA -0.251 4.089 4.340 -0.001 0.000 0.207 328 Q C 2.152 177.956 176.000 -0.326 0.000 0.993 328 Q CA 2.335 57.923 55.803 -0.358 0.000 0.850 328 Q CB -0.112 28.481 28.738 -0.241 0.000 0.916 328 Q HN 0.307 nan 8.270 nan 0.000 0.417 329 K N 0.301 120.558 120.400 -0.239 0.000 2.089 329 K HA -0.209 4.111 4.320 -0.001 0.000 0.210 329 K C 1.996 178.422 176.600 -0.290 0.000 1.048 329 K CA 1.469 57.568 56.287 -0.313 0.000 0.926 329 K CB -0.909 31.477 32.500 -0.190 0.000 0.714 329 K HN 0.390 nan 8.250 nan 0.000 0.448 330 A N 1.581 124.341 122.820 -0.101 0.000 1.858 330 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 330 A C 2.441 179.992 177.584 -0.055 0.000 1.190 330 A CA 1.461 53.509 52.037 0.018 0.000 0.617 330 A CB -0.724 18.307 19.000 0.051 0.000 0.827 330 A HN 0.209 nan 8.150 nan 0.000 0.443 331 L N -0.622 120.480 121.223 -0.202 0.000 2.046 331 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 331 L C 2.539 179.282 176.870 -0.212 0.000 1.077 331 L CA 1.101 55.802 54.840 -0.232 0.000 0.747 331 L CB -0.642 41.183 42.059 -0.391 0.000 0.896 331 L HN 0.376 nan 8.230 nan 0.000 0.432 332 L N -1.749 119.287 121.223 -0.312 0.000 2.191 332 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 332 L C 2.457 179.272 176.870 -0.092 0.000 1.103 332 L CA 1.370 56.008 54.840 -0.336 0.000 0.769 332 L CB -0.541 41.186 42.059 -0.552 0.000 0.908 332 L HN 0.241 nan 8.230 nan 0.000 0.438 333 Y N -0.141 120.126 120.300 -0.054 0.000 2.184 333 Y HA -0.178 4.372 4.550 -0.001 0.000 0.290 333 Y C 2.510 178.395 175.900 -0.024 0.000 1.129 333 Y CA 0.518 58.606 58.100 -0.020 0.000 1.144 333 Y CB -0.005 38.432 38.460 -0.038 0.000 0.995 333 Y HN 0.045 nan 8.280 nan 0.000 0.513 334 L N -1.218 120.077 121.223 0.120 0.000 2.131 334 L HA -0.289 4.050 4.340 -0.001 0.000 0.210 334 L C 2.661 179.549 176.870 0.031 0.000 1.092 334 L CA 0.786 55.652 54.840 0.043 0.000 0.759 334 L CB -0.725 41.332 42.059 -0.003 0.000 0.903 334 L HN 0.434 nan 8.230 nan 0.000 0.435 335 C N 0.036 119.351 119.300 0.025 0.000 2.436 335 C HA -0.030 4.430 4.460 -0.001 0.000 0.277 335 C C 2.237 177.278 174.990 0.085 0.000 1.241 335 C CA 1.223 60.263 59.018 0.035 0.000 1.721 335 C CB -0.806 26.956 27.740 0.036 0.000 2.043 335 C HN 0.826 nan 8.230 nan 0.000 0.472 336 G N -1.364 107.515 108.800 0.132 0.000 2.278 336 G HA2 0.280 4.240 3.960 -0.001 0.000 0.210 336 G HA3 0.280 4.240 3.960 -0.001 0.000 0.210 336 G C 0.913 175.885 174.900 0.121 0.000 1.000 336 G CA 0.747 45.919 45.100 0.121 0.000 0.635 336 G HN 1.914 nan 8.290 nan 0.000 0.495 337 G N -0.700 108.188 108.800 0.146 0.000 2.295 337 G HA2 0.444 4.404 3.960 -0.001 0.000 0.155 337 G HA3 0.444 4.404 3.960 -0.001 0.000 0.155 337 G C 0.019 174.864 174.900 -0.091 0.000 1.307 337 G CA 1.248 46.347 45.100 -0.000 0.000 1.140 337 G HN 1.502 nan 8.290 nan 0.000 0.470 338 D N 0.197 120.520 120.400 -0.129 0.000 3.028 338 D HA -0.130 4.510 4.640 -0.001 0.000 0.207 338 D C 0.571 176.735 176.300 -0.227 0.000 1.100 338 D CA 1.982 55.928 54.000 -0.090 0.000 0.995 338 D CB -1.480 39.335 40.800 0.025 0.000 1.108 338 D HN 0.781 nan 8.370 nan 0.000 0.421 339 D N 0.000 120.022 120.400 -0.630 0.000 6.856 339 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 339 D CA 0.000 53.358 54.000 -1.071 0.000 0.868 339 D CB 0.000 40.362 40.800 -0.730 0.000 0.688 339 D HN 0.000 nan 8.370 nan 0.000 0.683