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 1w85_1_C DATA FIRST_RESID 4 DATA SEQUENCE TFQFPFAEQL EKVAEQFPTF QILNEEGEVV NEEAMPELSD EQLKELMRRM DATA SEQUENCE VYTRILDQRS ISLNRQGRLG FYAPTAGQEA SQIASHFALE KEDFILPGYR DATA SEQUENCE DVPQIIWHGL PLYQAFLFSR GHFHGNQIPE GVNVLPPQII IGAQYIQAAG DATA SEQUENCE VALGLKMRGK KAVAITYTGD GGTSQGDFYE GINFAGAFKA PAIFVVQNNR DATA SEQUENCE FAISTPVEKQ TVAKTLAQKA VAAGIPGIQV DGMDPLAVYA AVKAARERAI DATA SEQUENCE NGEGPTLIET LCFRYGPHTM SGDDPTRYRS KELENEWAKK DPLVRFRKFL DATA SEQUENCE EAKGLWSEEE ENNVIEQAKE EIKEAIKKAD ETPKQKVTDL ISIMFEELPF DATA SEQUENCE NLKEQYEIYK EKESK 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.740 174.700 0.067 0.000 1.109 4 T CA 0.000 62.139 62.100 0.065 0.000 1.349 4 T CB 0.000 68.907 68.868 0.065 0.000 0.612 5 F N 3.084 123.004 119.950 -0.050 0.000 2.529 5 F HA 0.524 5.086 4.527 0.057 0.000 0.365 5 F C 0.201 175.922 175.800 -0.131 0.000 1.102 5 F CA 0.112 58.043 58.000 -0.115 0.000 1.271 5 F CB 0.871 39.771 39.000 -0.167 0.000 1.120 5 F HN 0.480 nan 8.300 nan 0.000 0.579 6 Q N 6.772 125.898 119.800 -1.123 0.000 2.333 6 Q HA 0.244 4.629 4.340 0.074 0.000 0.268 6 Q C -0.994 174.216 176.000 -1.317 0.000 1.007 6 Q CA -0.667 54.607 55.803 -0.882 0.000 0.810 6 Q CB 1.664 30.124 28.738 -0.463 0.000 1.264 6 Q HN 0.605 nan 8.270 nan 0.000 0.452 7 F N 3.895 123.243 119.950 -1.003 0.000 2.506 7 F HA 0.102 4.650 4.527 0.035 0.000 0.351 7 F C -1.122 174.217 175.800 -0.769 0.000 1.136 7 F CA -1.235 56.234 58.000 -0.884 0.000 1.298 7 F CB 0.354 38.672 39.000 -1.137 0.000 1.145 7 F HN 0.306 nan 8.300 nan 0.000 0.593 8 P HA 0.052 nan 4.420 nan 0.000 0.220 8 P C 0.504 177.825 177.300 0.035 0.000 1.806 8 P CA 0.177 63.206 63.100 -0.119 0.000 0.976 8 P CB -0.431 31.244 31.700 -0.041 0.000 1.952 9 F N 1.317 121.301 119.950 0.057 0.000 2.186 9 F HA -0.094 4.468 4.527 0.057 0.000 0.299 9 F C 2.525 178.339 175.800 0.024 0.000 1.090 9 F CA 0.969 58.992 58.000 0.039 0.000 1.307 9 F CB -1.573 37.441 39.000 0.023 0.000 1.019 9 F HN 0.186 nan 8.300 nan 0.000 0.489 10 A N -0.172 122.765 122.820 0.194 0.000 1.873 10 A HA -0.223 4.142 4.320 0.074 0.000 0.215 10 A C 2.234 179.871 177.584 0.089 0.000 1.186 10 A CA 1.651 53.756 52.037 0.113 0.000 0.616 10 A CB -0.945 18.099 19.000 0.072 0.000 0.823 10 A HN 0.424 nan 8.150 nan 0.000 0.442 11 E N -0.341 119.904 120.200 0.075 0.000 2.085 11 E HA -0.318 4.076 4.350 0.074 0.000 0.194 11 E C 2.163 178.813 176.600 0.083 0.000 0.994 11 E CA 1.583 58.021 56.400 0.064 0.000 0.801 11 E CB -0.257 29.469 29.700 0.045 0.000 0.743 11 E HN 0.747 nan 8.360 nan 0.000 0.453 12 Q N -0.217 119.652 119.800 0.115 0.000 2.030 12 Q HA -0.210 4.175 4.340 0.074 0.000 0.204 12 Q C 2.247 178.307 176.000 0.101 0.000 0.986 12 Q CA 1.583 57.460 55.803 0.122 0.000 0.843 12 Q CB -0.052 28.790 28.738 0.173 0.000 0.904 12 Q HN 0.310 nan 8.270 nan 0.000 0.420 13 L N 1.130 122.409 121.223 0.094 0.000 2.042 13 L HA -0.176 4.209 4.340 0.074 0.000 0.210 13 L C 2.190 179.105 176.870 0.075 0.000 1.076 13 L CA 1.826 56.708 54.840 0.071 0.000 0.749 13 L CB -0.954 41.137 42.059 0.053 0.000 0.893 13 L HN 0.296 nan 8.230 nan 0.000 0.432 14 E N -0.866 119.377 120.200 0.072 0.000 2.051 14 E HA -0.209 4.185 4.350 0.074 0.000 0.192 14 E C 2.173 178.816 176.600 0.072 0.000 0.991 14 E CA 1.085 57.524 56.400 0.066 0.000 0.799 14 E CB 0.115 29.848 29.700 0.055 0.000 0.748 14 E HN 0.305 nan 8.360 nan 0.000 0.449 15 K N 0.149 120.592 120.400 0.072 0.000 2.103 15 K HA -0.074 4.291 4.320 0.074 0.000 0.204 15 K C 2.181 178.832 176.600 0.084 0.000 1.052 15 K CA 0.677 57.003 56.287 0.065 0.000 0.945 15 K CB -0.135 32.400 32.500 0.058 0.000 0.722 15 K HN 0.079 nan 8.250 nan 0.000 0.443 16 V N 1.560 121.542 119.914 0.114 0.000 2.270 16 V HA -0.213 3.951 4.120 0.074 0.000 0.245 16 V C 2.465 178.725 176.094 0.277 0.000 1.043 16 V CA 2.041 64.449 62.300 0.179 0.000 1.014 16 V CB -0.759 31.167 31.823 0.173 0.000 0.645 16 V HN 0.282 nan 8.190 nan 0.000 0.447 17 A N -0.477 122.475 122.820 0.220 0.000 2.019 17 A HA -0.260 4.105 4.320 0.074 0.000 0.219 17 A C 2.246 179.975 177.584 0.243 0.000 1.164 17 A CA 1.761 53.953 52.037 0.259 0.000 0.644 17 A CB -0.581 18.501 19.000 0.136 0.000 0.805 17 A HN 0.651 nan 8.150 nan 0.000 0.449 18 E N -0.484 119.800 120.200 0.141 0.000 2.331 18 E HA -0.221 4.174 4.350 0.074 0.000 0.199 18 E C 1.306 177.912 176.600 0.009 0.000 1.008 18 E CA 0.919 57.364 56.400 0.076 0.000 0.843 18 E CB -0.042 29.688 29.700 0.049 0.000 0.761 18 E HN 0.542 nan 8.360 nan 0.000 0.507 19 Q N -0.732 119.036 119.800 -0.053 0.000 2.444 19 Q HA -0.003 4.381 4.340 0.074 0.000 0.206 19 Q C -0.330 175.259 176.000 -0.686 0.000 0.948 19 Q CA 0.523 56.099 55.803 -0.379 0.000 0.946 19 Q CB 0.275 28.690 28.738 -0.538 0.000 1.027 19 Q HN 0.252 nan 8.270 nan 0.000 0.513 20 F N 1.471 121.446 119.950 0.041 0.000 2.542 20 F HA 0.321 4.889 4.527 0.068 0.000 0.323 20 F C -1.995 173.842 175.800 0.061 0.000 1.411 20 F CA -2.223 55.807 58.000 0.049 0.000 1.124 20 F CB 0.949 39.978 39.000 0.049 0.000 1.331 20 F HN -0.131 nan 8.300 nan 0.000 0.560 21 P HA 0.182 nan 4.420 nan 0.000 0.276 21 P C -0.138 177.261 177.300 0.166 0.000 1.244 21 P CA -0.284 62.896 63.100 0.134 0.000 0.801 21 P CB 1.059 32.814 31.700 0.091 0.000 1.006 22 T N 2.367 117.010 114.554 0.148 0.000 2.799 22 T HA 0.135 4.530 4.350 0.074 0.000 0.296 22 T C -0.032 174.780 174.700 0.187 0.000 0.947 22 T CA 0.251 62.448 62.100 0.162 0.000 1.141 22 T CB -0.656 68.282 68.868 0.116 0.000 0.891 22 T HN 0.201 nan 8.240 nan 0.000 0.533 23 F N 4.158 124.146 119.950 0.064 0.000 2.467 23 F HA 0.379 4.951 4.527 0.075 0.000 0.362 23 F C 0.306 176.132 175.800 0.044 0.000 1.090 23 F CA -0.553 57.477 58.000 0.049 0.000 1.202 23 F CB 0.509 39.540 39.000 0.052 0.000 1.113 23 F HN 0.476 nan 8.300 nan 0.000 0.541 24 Q N 5.954 125.420 119.800 -0.557 0.000 2.345 24 Q HA 0.444 4.828 4.340 0.074 0.000 0.275 24 Q C -0.745 174.905 176.000 -0.583 0.000 1.063 24 Q CA -0.551 54.976 55.803 -0.461 0.000 0.819 24 Q CB 2.018 30.639 28.738 -0.195 0.000 1.356 24 Q HN 0.884 nan 8.270 nan 0.000 0.418 25 I N 1.866 122.172 120.570 -0.442 0.000 3.812 25 I HA 0.184 4.398 4.170 0.074 0.000 0.292 25 I C -0.097 175.892 176.117 -0.213 0.000 1.206 25 I CA 0.085 61.194 61.300 -0.319 0.000 1.370 25 I CB 0.841 38.676 38.000 -0.275 0.000 1.328 25 I HN 0.394 nan 8.210 nan 0.000 0.453 26 L N 2.820 123.925 121.223 -0.197 0.000 2.305 26 L HA 0.312 4.697 4.340 0.074 0.000 0.284 26 L C -0.555 176.256 176.870 -0.099 0.000 1.013 26 L CA -0.763 53.984 54.840 -0.155 0.000 0.819 26 L CB 1.263 43.215 42.059 -0.179 0.000 1.227 26 L HN 0.275 nan 8.230 nan 0.000 0.417 27 N N 1.829 120.487 118.700 -0.070 0.000 2.327 27 N HA 0.031 4.815 4.740 0.074 0.000 0.257 27 N C 0.517 176.007 175.510 -0.033 0.000 1.281 27 N CA -0.402 52.616 53.050 -0.052 0.000 0.942 27 N CB 0.405 38.865 38.487 -0.045 0.000 1.199 27 N HN 0.502 nan 8.380 nan 0.000 0.532 28 E N -0.950 119.228 120.200 -0.036 0.000 2.267 28 E HA -0.184 4.211 4.350 0.074 0.000 0.197 28 E C 0.246 176.843 176.600 -0.005 0.000 0.998 28 E CA 1.210 57.594 56.400 -0.025 0.000 0.830 28 E CB -0.098 29.572 29.700 -0.050 0.000 0.751 28 E HN 0.617 nan 8.360 nan 0.000 0.491 29 E N -0.744 119.454 120.200 -0.004 0.000 2.474 29 E HA 0.117 4.511 4.350 0.074 0.000 0.195 29 E C 0.849 177.468 176.600 0.031 0.000 1.039 29 E CA 0.446 56.853 56.400 0.010 0.000 0.881 29 E CB 0.834 30.536 29.700 0.004 0.000 0.970 29 E HN 0.305 nan 8.360 nan 0.000 0.486 30 G N 1.422 110.242 108.800 0.033 0.000 2.143 30 G HA2 -0.334 3.670 3.960 0.074 0.000 0.248 30 G HA3 -0.334 3.670 3.960 0.074 0.000 0.248 30 G C -0.331 174.626 174.900 0.094 0.000 0.991 30 G CA 0.190 45.331 45.100 0.069 0.000 0.689 30 G HN 0.354 nan 8.290 nan 0.000 0.522 31 E N -0.032 120.195 120.200 0.045 0.000 2.313 31 E HA 0.432 4.826 4.350 0.074 0.000 0.276 31 E C 0.377 176.985 176.600 0.014 0.000 1.031 31 E CA -0.795 55.633 56.400 0.047 0.000 0.857 31 E CB 1.936 31.649 29.700 0.021 0.000 1.040 31 E HN 0.108 nan 8.360 nan 0.000 0.408 32 V N 3.502 123.439 119.914 0.039 0.000 2.421 32 V HA -0.043 4.121 4.120 0.074 0.000 0.271 32 V C 1.076 177.160 176.094 -0.018 0.000 1.031 32 V CA 0.003 62.297 62.300 -0.009 0.000 1.032 32 V CB 0.458 32.307 31.823 0.042 0.000 1.009 32 V HN 0.684 nan 8.190 nan 0.000 0.477 33 V N 0.950 120.833 119.914 -0.052 0.000 3.483 33 V HA 0.440 4.604 4.120 0.074 0.000 0.301 33 V C 0.644 176.711 176.094 -0.046 0.000 1.389 33 V CA 0.214 62.488 62.300 -0.043 0.000 1.101 33 V CB -0.103 31.688 31.823 -0.053 0.000 0.971 33 V HN 0.758 nan 8.190 nan 0.000 0.434 34 N N 0.747 119.414 118.700 -0.054 0.000 2.722 34 N HA 0.314 5.099 4.740 0.074 0.000 0.242 34 N C 0.836 176.346 175.510 0.000 0.000 1.398 34 N CA 0.745 53.775 53.050 -0.032 0.000 0.755 34 N CB 1.650 40.087 38.487 -0.083 0.000 1.268 34 N HN 0.405 nan 8.380 nan 0.000 0.522 35 E N 0.614 120.825 120.200 0.019 0.000 2.150 35 E HA -0.139 4.256 4.350 0.074 0.000 0.193 35 E C 1.538 178.170 176.600 0.053 0.000 0.985 35 E CA 1.779 58.201 56.400 0.037 0.000 0.814 35 E CB -0.945 28.778 29.700 0.038 0.000 0.752 35 E HN 0.732 nan 8.360 nan 0.000 0.466 36 E N -0.077 120.156 120.200 0.057 0.000 2.265 36 E HA 0.290 4.685 4.350 0.074 0.000 0.196 36 E C 2.166 178.822 176.600 0.094 0.000 0.996 36 E CA 1.443 57.884 56.400 0.068 0.000 0.832 36 E CB -0.506 29.232 29.700 0.064 0.000 0.756 36 E HN 0.895 nan 8.360 nan 0.000 0.491 37 A N -0.757 122.135 122.820 0.120 0.000 2.267 37 A HA 0.505 4.869 4.320 0.074 0.000 0.213 37 A C 1.343 179.031 177.584 0.173 0.000 1.192 37 A CA 0.449 52.601 52.037 0.192 0.000 0.851 37 A CB -0.189 19.016 19.000 0.341 0.000 0.881 37 A HN 0.464 nan 8.150 nan 0.000 0.494 38 M N 2.658 122.325 119.600 0.111 0.000 2.336 38 M HA 0.137 4.662 4.480 0.074 0.000 0.371 38 M C -2.220 174.160 176.300 0.133 0.000 1.542 38 M CA -1.880 53.480 55.300 0.099 0.000 0.959 38 M CB -0.160 32.490 32.600 0.083 0.000 2.033 38 M HN 0.064 nan 8.290 nan 0.000 0.472 39 P HA 0.102 nan 4.420 nan 0.000 0.271 39 P C -1.158 176.227 177.300 0.142 0.000 1.218 39 P CA -0.203 63.021 63.100 0.206 0.000 0.780 39 P CB 0.451 32.344 31.700 0.322 0.000 0.901 40 E N 2.770 123.056 120.200 0.144 0.000 1.944 40 E HA 0.217 4.611 4.350 0.074 0.000 0.272 40 E C -1.162 175.492 176.600 0.091 0.000 1.195 40 E CA 0.243 56.706 56.400 0.106 0.000 0.926 40 E CB -1.136 28.619 29.700 0.093 0.000 1.051 40 E HN 0.321 nan 8.360 nan 0.000 0.404 41 L N 3.349 124.614 121.223 0.071 0.000 2.385 41 L HA 0.407 4.792 4.340 0.074 0.000 0.273 41 L C 0.242 177.157 176.870 0.076 0.000 0.990 41 L CA -1.134 53.742 54.840 0.060 0.000 0.821 41 L CB 2.038 44.107 42.059 0.017 0.000 1.279 41 L HN 0.492 nan 8.230 nan 0.000 0.412 42 S N -0.191 115.554 115.700 0.076 0.000 2.589 42 S HA 0.062 4.576 4.470 0.074 0.000 0.265 42 S C 0.541 175.184 174.600 0.072 0.000 1.342 42 S CA -0.496 57.744 58.200 0.067 0.000 1.005 42 S CB 0.954 64.192 63.200 0.064 0.000 0.909 42 S HN 0.619 nan 8.310 nan 0.000 0.555 43 D N 0.810 121.241 120.400 0.051 0.000 2.123 43 D HA -0.102 4.582 4.640 0.074 0.000 0.196 43 D C 1.772 178.113 176.300 0.069 0.000 0.992 43 D CA 1.657 55.683 54.000 0.042 0.000 0.833 43 D CB -0.383 40.431 40.800 0.022 0.000 0.954 43 D HN 0.792 nan 8.370 nan 0.000 0.455 44 E N 0.774 121.021 120.200 0.078 0.000 2.106 44 E HA -0.136 4.258 4.350 0.074 0.000 0.192 44 E C 1.965 178.645 176.600 0.133 0.000 0.984 44 E CA 1.037 57.496 56.400 0.099 0.000 0.806 44 E CB -0.077 29.675 29.700 0.088 0.000 0.750 44 E HN 0.318 nan 8.360 nan 0.000 0.458 45 Q N -0.283 119.611 119.800 0.156 0.000 2.084 45 Q HA -0.114 4.270 4.340 0.074 0.000 0.202 45 Q C 2.356 178.442 176.000 0.144 0.000 0.978 45 Q CA 1.458 57.420 55.803 0.267 0.000 0.844 45 Q CB -0.156 28.758 28.738 0.293 0.000 0.898 45 Q HN 0.327 nan 8.270 nan 0.000 0.426 46 L N 0.704 121.998 121.223 0.119 0.000 2.012 46 L HA -0.252 4.132 4.340 0.074 0.000 0.210 46 L C 2.370 179.309 176.870 0.114 0.000 1.073 46 L CA 1.400 56.325 54.840 0.142 0.000 0.748 46 L CB -0.445 41.695 42.059 0.135 0.000 0.891 46 L HN 0.164 nan 8.230 nan 0.000 0.431 47 K N -0.305 120.157 120.400 0.102 0.000 2.057 47 K HA -0.236 4.128 4.320 0.074 0.000 0.207 47 K C 2.083 178.741 176.600 0.096 0.000 1.049 47 K CA 1.530 57.912 56.287 0.157 0.000 0.931 47 K CB -0.130 32.516 32.500 0.243 0.000 0.714 47 K HN 0.125 nan 8.250 nan 0.000 0.440 48 E N 1.519 121.748 120.200 0.049 0.000 2.077 48 E HA -0.187 4.207 4.350 0.074 0.000 0.193 48 E C 1.834 178.267 176.600 -0.278 0.000 0.989 48 E CA 0.839 57.229 56.400 -0.018 0.000 0.800 48 E CB -0.254 29.510 29.700 0.107 0.000 0.746 48 E HN 0.097 nan 8.360 nan 0.000 0.452 49 L N 0.030 120.927 121.223 -0.544 0.000 2.012 49 L HA -0.127 4.258 4.340 0.074 0.000 0.210 49 L C 2.361 178.937 176.870 -0.489 0.000 1.073 49 L CA 2.360 56.703 54.840 -0.827 0.000 0.748 49 L CB -0.907 40.543 42.059 -1.015 0.000 0.891 49 L HN 0.348 nan 8.230 nan 0.000 0.431 50 M N -0.537 118.920 119.600 -0.238 0.000 2.108 50 M HA -0.193 4.332 4.480 0.074 0.000 0.261 50 M C 2.344 178.498 176.300 -0.244 0.000 1.066 50 M CA 1.719 56.849 55.300 -0.283 0.000 1.107 50 M CB -0.417 31.830 32.600 -0.587 0.000 1.356 50 M HN 0.178 nan 8.290 nan 0.000 0.406 51 R N -0.672 119.780 120.500 -0.080 0.000 2.091 51 R HA -0.139 4.246 4.340 0.074 0.000 0.238 51 R C 2.325 178.678 176.300 0.089 0.000 1.136 51 R CA 1.870 58.068 56.100 0.163 0.000 0.959 51 R CB -0.488 29.954 30.300 0.236 0.000 0.856 51 R HN 0.478 nan 8.270 nan 0.000 0.437 52 R N 0.125 120.511 120.500 -0.190 0.000 2.092 52 R HA -0.011 4.373 4.340 0.074 0.000 0.231 52 R C 2.362 178.609 176.300 -0.087 0.000 1.119 52 R CA 1.297 57.146 56.100 -0.418 0.000 0.970 52 R CB -0.186 29.447 30.300 -1.112 0.000 0.864 52 R HN 0.226 nan 8.270 nan 0.000 0.440 53 M N 0.100 119.618 119.600 -0.135 0.000 2.132 53 M HA -0.145 4.379 4.480 0.074 0.000 0.263 53 M C 2.280 178.641 176.300 0.103 0.000 1.065 53 M CA 1.371 56.651 55.300 -0.034 0.000 1.122 53 M CB -0.116 32.400 32.600 -0.140 0.000 1.365 53 M HN -0.010 nan 8.290 nan 0.000 0.411 54 V N -0.693 119.296 119.914 0.125 0.000 2.295 54 V HA -0.290 3.875 4.120 0.074 0.000 0.246 54 V C 2.134 178.390 176.094 0.270 0.000 1.049 54 V CA 1.863 64.283 62.300 0.199 0.000 1.024 54 V CB -0.884 31.089 31.823 0.251 0.000 0.648 54 V HN 0.392 nan 8.190 nan 0.000 0.447 55 Y N 1.662 122.089 120.300 0.211 0.000 2.114 55 Y HA -0.302 4.292 4.550 0.074 0.000 0.282 55 Y C 2.670 178.720 175.900 0.251 0.000 1.165 55 Y CA 2.358 60.616 58.100 0.264 0.000 1.148 55 Y CB -0.770 37.938 38.460 0.414 0.000 0.972 55 Y HN 0.249 nan 8.280 nan 0.000 0.504 56 T N 0.072 114.970 114.554 0.574 0.000 2.867 56 T HA -0.162 4.233 4.350 0.074 0.000 0.268 56 T C 1.849 176.711 174.700 0.271 0.000 1.057 56 T CA 1.461 63.824 62.100 0.438 0.000 1.136 56 T CB -0.248 68.865 68.868 0.407 0.000 0.874 56 T HN 0.170 nan 8.240 nan 0.000 0.466 57 R N 1.303 121.937 120.500 0.223 0.000 2.081 57 R HA 0.006 4.390 4.340 0.074 0.000 0.235 57 R C 2.083 178.469 176.300 0.144 0.000 1.131 57 R CA 1.279 57.486 56.100 0.179 0.000 0.960 57 R CB -0.777 29.622 30.300 0.166 0.000 0.856 57 R HN 0.257 nan 8.270 nan 0.000 0.436 58 I N 0.791 121.430 120.570 0.113 0.000 2.226 58 I HA -0.204 4.011 4.170 0.074 0.000 0.245 58 I C 2.161 178.304 176.117 0.043 0.000 1.100 58 I CA 0.894 62.222 61.300 0.047 0.000 1.374 58 I CB -1.300 36.682 38.000 -0.030 0.000 1.057 58 I HN 0.264 nan 8.210 nan 0.000 0.413 59 L N 1.440 122.709 121.223 0.076 0.000 2.043 59 L HA -0.266 4.119 4.340 0.074 0.000 0.212 59 L C 2.107 179.044 176.870 0.113 0.000 1.075 59 L CA 2.218 57.124 54.840 0.110 0.000 0.752 59 L CB -0.894 41.282 42.059 0.194 0.000 0.891 59 L HN 0.248 nan 8.230 nan 0.000 0.432 60 D N -1.376 119.122 120.400 0.164 0.000 2.092 60 D HA -0.252 4.433 4.640 0.074 0.000 0.193 60 D C 2.125 178.488 176.300 0.106 0.000 0.994 60 D CA 1.706 55.831 54.000 0.208 0.000 0.828 60 D CB -0.075 40.867 40.800 0.236 0.000 0.963 60 D HN 0.559 nan 8.370 nan 0.000 0.450 61 Q N -0.731 119.120 119.800 0.085 0.000 2.096 61 Q HA -0.139 4.245 4.340 0.074 0.000 0.204 61 Q C 2.296 178.289 176.000 -0.012 0.000 0.982 61 Q CA 1.000 56.831 55.803 0.046 0.000 0.850 61 Q CB 0.024 28.791 28.738 0.047 0.000 0.901 61 Q HN 0.189 nan 8.270 nan 0.000 0.422 62 R N 0.022 120.505 120.500 -0.028 0.000 2.090 62 R HA 0.020 4.405 4.340 0.074 0.000 0.228 62 R C 2.300 178.500 176.300 -0.166 0.000 1.110 62 R CA 0.922 56.980 56.100 -0.071 0.000 0.973 62 R CB -0.696 29.582 30.300 -0.036 0.000 0.869 62 R HN 0.149 nan 8.270 nan 0.000 0.440 63 S N 1.215 116.774 115.700 -0.235 0.000 2.382 63 S HA -0.033 4.481 4.470 0.074 0.000 0.228 63 S C 2.071 176.371 174.600 -0.501 0.000 1.027 63 S CA 0.910 58.790 58.200 -0.534 0.000 0.991 63 S CB -0.151 62.422 63.200 -1.046 0.000 0.823 63 S HN 0.204 nan 8.310 nan 0.000 0.469 64 I N 0.787 121.192 120.570 -0.275 0.000 2.252 64 I HA -0.156 4.059 4.170 0.074 0.000 0.245 64 I C 2.661 178.718 176.117 -0.099 0.000 1.102 64 I CA 1.053 62.295 61.300 -0.096 0.000 1.385 64 I CB -0.347 37.673 38.000 0.033 0.000 1.064 64 I HN 0.296 nan 8.210 nan 0.000 0.414 65 S N 1.028 116.666 115.700 -0.103 0.000 2.356 65 S HA -0.132 4.382 4.470 0.074 0.000 0.223 65 S C 2.094 176.621 174.600 -0.121 0.000 1.032 65 S CA 1.243 59.390 58.200 -0.089 0.000 1.005 65 S CB -0.314 62.843 63.200 -0.072 0.000 0.867 65 S HN 0.306 nan 8.310 nan 0.000 0.449 66 L N 2.228 123.341 121.223 -0.183 0.000 2.012 66 L HA -0.149 4.235 4.340 0.074 0.000 0.210 66 L C 2.796 179.552 176.870 -0.190 0.000 1.073 66 L CA 1.732 56.441 54.840 -0.220 0.000 0.748 66 L CB -0.848 40.994 42.059 -0.360 0.000 0.891 66 L HN 0.505 nan 8.230 nan 0.000 0.431 67 N N 0.924 119.505 118.700 -0.198 0.000 2.069 67 N HA -0.240 4.544 4.740 0.074 0.000 0.191 67 N C 1.970 177.432 175.510 -0.081 0.000 1.031 67 N CA 1.648 54.622 53.050 -0.127 0.000 0.852 67 N CB -0.012 38.417 38.487 -0.096 0.000 1.018 67 N HN 0.310 nan 8.380 nan 0.000 0.423 68 R N 0.118 120.574 120.500 -0.072 0.000 2.189 68 R HA -0.001 4.384 4.340 0.074 0.000 0.223 68 R C 2.010 178.281 176.300 -0.050 0.000 1.092 68 R CA 0.964 57.035 56.100 -0.048 0.000 0.989 68 R CB -0.011 30.266 30.300 -0.038 0.000 0.876 68 R HN 0.497 nan 8.270 nan 0.000 0.457 69 Q N -0.837 118.924 119.800 -0.066 0.000 2.425 69 Q HA 0.082 4.466 4.340 0.074 0.000 0.204 69 Q C 0.807 176.772 176.000 -0.058 0.000 0.933 69 Q CA 0.607 56.374 55.803 -0.060 0.000 0.939 69 Q CB 0.912 29.607 28.738 -0.072 0.000 1.044 69 Q HN 0.544 nan 8.270 nan 0.000 0.513 70 G N 1.130 109.892 108.800 -0.064 0.000 2.157 70 G HA2 -0.263 3.742 3.960 0.074 0.000 0.239 70 G HA3 -0.263 3.742 3.960 0.074 0.000 0.239 70 G C 0.841 175.702 174.900 -0.065 0.000 0.982 70 G CA 0.133 45.201 45.100 -0.053 0.000 0.650 70 G HN 0.208 nan 8.290 nan 0.000 0.527 71 R N -0.805 119.636 120.500 -0.098 0.000 2.246 71 R HA 0.355 4.740 4.340 0.074 0.000 0.199 71 R C 1.041 177.248 176.300 -0.156 0.000 0.984 71 R CA 0.449 56.477 56.100 -0.121 0.000 1.015 71 R CB 0.210 30.418 30.300 -0.153 0.000 0.930 71 R HN 0.449 nan 8.270 nan 0.000 0.475 72 L N -1.498 119.627 121.223 -0.164 0.000 2.301 72 L HA 0.477 4.862 4.340 0.074 0.000 0.264 72 L C 0.830 177.659 176.870 -0.068 0.000 1.016 72 L CA -0.748 54.002 54.840 -0.149 0.000 0.821 72 L CB 2.027 43.938 42.059 -0.247 0.000 1.346 72 L HN -0.005 nan 8.230 nan 0.000 0.429 73 G N -0.095 108.694 108.800 -0.019 0.000 3.441 73 G HA2 0.145 4.149 3.960 0.074 0.000 0.195 73 G HA3 0.145 4.149 3.960 0.074 0.000 0.195 73 G C -0.644 174.296 174.900 0.067 0.000 1.633 73 G CA -0.332 44.779 45.100 0.018 0.000 0.895 73 G HN 0.366 nan 8.290 nan 0.000 0.654 74 F N 1.089 121.000 119.950 -0.065 0.000 2.612 74 F HA 0.381 4.953 4.527 0.074 0.000 0.389 74 F C -0.829 175.031 175.800 0.100 0.000 1.055 74 F CA -0.234 57.739 58.000 -0.046 0.000 1.232 74 F CB 0.159 39.067 39.000 -0.153 0.000 1.044 74 F HN 0.271 nan 8.300 nan 0.000 0.560 75 Y N 5.428 125.237 120.300 -0.819 0.000 2.358 75 Y HA 0.571 5.166 4.550 0.075 0.000 0.324 75 Y C -1.434 174.055 175.900 -0.685 0.000 1.123 75 Y CA -1.355 56.402 58.100 -0.571 0.000 1.067 75 Y CB 1.074 39.398 38.460 -0.226 0.000 1.230 75 Y HN 0.786 nan 8.280 nan 0.000 0.429 76 A N 8.474 130.557 122.820 -1.227 0.000 2.322 76 A HA 0.668 5.032 4.320 0.074 0.000 0.327 76 A C -2.829 174.164 177.584 -0.986 0.000 1.394 76 A CA -1.858 49.658 52.037 -0.867 0.000 0.921 76 A CB -0.047 18.747 19.000 -0.344 0.000 1.153 76 A HN 0.524 nan 8.150 nan 0.000 0.523 77 P HA 0.049 nan 4.420 nan 0.000 0.267 77 P C 0.989 178.172 177.300 -0.196 0.000 1.201 77 P CA 0.659 63.528 63.100 -0.386 0.000 0.775 77 P CB 0.717 32.366 31.700 -0.085 0.000 0.854 78 T N -2.169 112.366 114.554 -0.033 0.000 2.986 78 T HA 0.365 4.759 4.350 0.074 0.000 0.264 78 T C 0.707 175.422 174.700 0.024 0.000 0.964 78 T CA -0.121 61.972 62.100 -0.012 0.000 0.895 78 T CB -0.167 68.722 68.868 0.035 0.000 1.163 78 T HN 0.408 nan 8.240 nan 0.000 0.517 79 A N 0.832 123.704 122.820 0.086 0.000 2.546 79 A HA 0.545 4.909 4.320 0.074 0.000 0.243 79 A C 1.714 179.259 177.584 -0.065 0.000 1.063 79 A CA 0.581 52.702 52.037 0.139 0.000 0.757 79 A CB -1.040 18.135 19.000 0.291 0.000 0.991 79 A HN 1.566 nan 8.150 nan 0.000 0.503 80 G N 1.355 110.078 108.800 -0.129 0.000 2.254 80 G HA2 -0.237 3.767 3.960 0.074 0.000 0.225 80 G HA3 -0.237 3.767 3.960 0.074 0.000 0.225 80 G C 0.581 175.388 174.900 -0.155 0.000 1.003 80 G CA 0.509 45.324 45.100 -0.475 0.000 0.622 80 G HN 0.782 nan 8.290 nan 0.000 0.507 81 Q N -0.020 119.732 119.800 -0.080 0.000 2.188 81 Q HA 0.338 4.722 4.340 0.074 0.000 0.212 81 Q C 1.593 177.594 176.000 0.001 0.000 0.846 81 Q CA 0.155 55.938 55.803 -0.032 0.000 0.989 81 Q CB 0.428 29.136 28.738 -0.050 0.000 1.114 81 Q HN 0.585 nan 8.270 nan 0.000 0.488 82 E N 1.410 121.619 120.200 0.015 0.000 2.077 82 E HA -0.180 4.215 4.350 0.074 0.000 0.193 82 E C 1.929 178.515 176.600 -0.024 0.000 0.989 82 E CA 1.436 57.845 56.400 0.015 0.000 0.800 82 E CB -0.061 29.659 29.700 0.032 0.000 0.746 82 E HN 0.408 nan 8.360 nan 0.000 0.452 83 A N 0.342 123.145 122.820 -0.028 0.000 1.877 83 A HA -0.230 4.135 4.320 0.074 0.000 0.216 83 A C 2.312 179.902 177.584 0.010 0.000 1.186 83 A CA 1.878 53.884 52.037 -0.052 0.000 0.620 83 A CB -0.948 18.028 19.000 -0.040 0.000 0.822 83 A HN 0.253 nan 8.150 nan 0.000 0.443 84 S N -0.768 114.959 115.700 0.045 0.000 2.359 84 S HA -0.243 4.271 4.470 0.074 0.000 0.224 84 S C 2.197 176.865 174.600 0.112 0.000 1.035 84 S CA 1.940 60.195 58.200 0.092 0.000 1.018 84 S CB -0.339 62.911 63.200 0.083 0.000 0.876 84 S HN 0.696 nan 8.310 nan 0.000 0.448 85 Q N -0.543 119.279 119.800 0.038 0.000 2.123 85 Q HA 0.084 4.469 4.340 0.074 0.000 0.196 85 Q C 2.042 178.073 176.000 0.052 0.000 0.958 85 Q CA 0.902 56.691 55.803 -0.024 0.000 0.841 85 Q CB -0.040 28.647 28.738 -0.085 0.000 0.915 85 Q HN 0.491 nan 8.270 nan 0.000 0.455 86 I N 0.215 120.804 120.570 0.032 0.000 2.494 86 I HA -0.008 4.207 4.170 0.074 0.000 0.250 86 I C 2.170 178.316 176.117 0.047 0.000 1.112 86 I CA 0.773 62.071 61.300 -0.003 0.000 1.438 86 I CB -1.225 36.694 38.000 -0.135 0.000 1.111 86 I HN 0.035 nan 8.210 nan 0.000 0.431 87 A N 1.156 123.987 122.820 0.018 0.000 2.016 87 A HA -0.113 4.252 4.320 0.074 0.000 0.217 87 A C 2.502 180.234 177.584 0.247 0.000 1.162 87 A CA 1.646 53.740 52.037 0.094 0.000 0.662 87 A CB -0.561 18.433 19.000 -0.011 0.000 0.812 87 A HN 0.519 nan 8.150 nan 0.000 0.450 88 S N -0.459 115.363 115.700 0.203 0.000 2.355 88 S HA -0.270 4.245 4.470 0.074 0.000 0.222 88 S C 2.011 176.735 174.600 0.207 0.000 1.031 88 S CA 1.339 59.658 58.200 0.197 0.000 0.993 88 S CB -1.057 62.306 63.200 0.272 0.000 0.859 88 S HN 0.740 nan 8.310 nan 0.000 0.453 89 H N 0.308 119.492 119.070 0.190 0.000 2.387 89 H HA -0.109 4.491 4.556 0.074 0.000 0.299 89 H C 1.878 177.320 175.328 0.189 0.000 1.099 89 H CA 1.669 57.814 56.048 0.161 0.000 1.315 89 H CB -0.539 29.315 29.762 0.155 0.000 1.380 89 H HN 0.477 nan 8.280 nan 0.000 0.513 90 F N 1.464 121.436 119.950 0.036 0.000 2.250 90 F HA -0.105 4.466 4.527 0.074 0.000 0.301 90 F C 2.526 178.386 175.800 0.101 0.000 1.077 90 F CA 1.202 59.228 58.000 0.044 0.000 1.348 90 F CB -0.458 38.612 39.000 0.116 0.000 1.040 90 F HN 0.265 nan 8.300 nan 0.000 0.509 91 A N -0.312 122.546 122.820 0.062 0.000 2.208 91 A HA 0.176 4.540 4.320 0.074 0.000 0.209 91 A C 1.042 178.498 177.584 -0.213 0.000 1.161 91 A CA 0.053 51.966 52.037 -0.207 0.000 0.782 91 A CB -0.669 18.033 19.000 -0.496 0.000 0.816 91 A HN 0.245 nan 8.150 nan 0.000 0.477 92 L N 0.135 121.221 121.223 -0.229 0.000 2.439 92 L HA 0.340 4.724 4.340 0.074 0.000 0.259 92 L C 0.208 176.989 176.870 -0.148 0.000 1.129 92 L CA -0.750 53.976 54.840 -0.191 0.000 0.803 92 L CB 0.440 42.370 42.059 -0.214 0.000 1.161 92 L HN 0.175 nan 8.230 nan 0.000 0.462 93 E N 0.275 120.441 120.200 -0.056 0.000 2.243 93 E HA 0.166 4.560 4.350 0.074 0.000 0.260 93 E C 0.188 176.827 176.600 0.065 0.000 0.985 93 E CA -0.616 55.770 56.400 -0.023 0.000 0.858 93 E CB 1.632 31.314 29.700 -0.031 0.000 1.210 93 E HN 0.383 nan 8.360 nan 0.000 0.411 94 K N 1.085 121.480 120.400 -0.009 0.000 2.103 94 K HA -0.184 4.181 4.320 0.074 0.000 0.207 94 K C 1.488 178.083 176.600 -0.008 0.000 1.048 94 K CA 1.864 58.098 56.287 -0.088 0.000 0.930 94 K CB 0.124 32.562 32.500 -0.104 0.000 0.716 94 K HN 0.498 nan 8.250 nan 0.000 0.444 95 E N 0.207 120.425 120.200 0.030 0.000 2.418 95 E HA -0.076 4.318 4.350 0.074 0.000 0.197 95 E C -0.340 176.327 176.600 0.111 0.000 1.026 95 E CA 0.282 56.714 56.400 0.054 0.000 0.862 95 E CB -0.041 29.676 29.700 0.028 0.000 0.799 95 E HN 0.204 nan 8.360 nan 0.000 0.518 96 D N 0.874 121.357 120.400 0.139 0.000 2.372 96 D HA 0.112 4.797 4.640 0.074 0.000 0.243 96 D C -1.102 175.311 176.300 0.189 0.000 1.121 96 D CA -0.036 54.037 54.000 0.122 0.000 0.898 96 D CB 0.672 41.491 40.800 0.032 0.000 1.202 96 D HN 0.012 nan 8.370 nan 0.000 0.428 97 F N 1.734 121.680 119.950 -0.006 0.000 2.427 97 F HA 0.398 4.970 4.527 0.074 0.000 0.346 97 F C -0.262 175.498 175.800 -0.066 0.000 1.120 97 F CA -0.810 57.187 58.000 -0.004 0.000 1.033 97 F CB 0.607 39.593 39.000 -0.023 0.000 1.126 97 F HN 0.144 nan 8.300 nan 0.000 0.462 98 I N 7.089 127.558 120.570 -0.168 0.000 2.359 98 I HA 0.263 4.478 4.170 0.074 0.000 0.294 98 I C -1.100 175.052 176.117 0.058 0.000 0.987 98 I CA -0.879 60.388 61.300 -0.055 0.000 1.225 98 I CB 1.526 39.444 38.000 -0.136 0.000 1.366 98 I HN 0.379 nan 8.210 nan 0.000 0.466 99 L N 8.492 129.806 121.223 0.152 0.000 2.387 99 L HA 0.429 4.813 4.340 0.074 0.000 0.259 99 L C -2.416 174.555 176.870 0.168 0.000 1.050 99 L CA -1.368 53.575 54.840 0.172 0.000 0.922 99 L CB 0.483 42.647 42.059 0.174 0.000 1.280 99 L HN 0.308 nan 8.230 nan 0.000 0.449 100 P HA 0.254 nan 4.420 nan 0.000 0.274 100 P C 0.369 177.705 177.300 0.060 0.000 1.237 100 P CA -0.246 62.904 63.100 0.084 0.000 0.793 100 P CB 0.944 32.612 31.700 -0.052 0.000 0.977 101 G N 0.260 109.069 108.800 0.014 0.000 2.543 101 G HA2 0.218 4.222 3.960 0.074 0.000 0.290 101 G HA3 0.218 4.222 3.960 0.074 0.000 0.290 101 G C 0.139 174.971 174.900 -0.113 0.000 1.310 101 G CA -0.478 44.568 45.100 -0.090 0.000 1.025 101 G HN 0.558 nan 8.290 nan 0.000 0.502 102 Y N -1.811 118.567 120.300 0.130 0.000 2.497 102 Y HA 0.138 4.732 4.550 0.074 0.000 0.292 102 Y C 2.305 178.339 175.900 0.224 0.000 1.137 102 Y CA 0.849 59.096 58.100 0.245 0.000 1.285 102 Y CB -0.146 38.526 38.460 0.352 0.000 0.991 102 Y HN 0.360 nan 8.280 nan 0.000 0.556 103 R N 0.587 121.014 120.500 -0.123 0.000 2.334 103 R HA 0.039 4.423 4.340 0.074 0.000 0.216 103 R C -0.083 176.146 176.300 -0.120 0.000 0.905 103 R CA 0.244 56.299 56.100 -0.076 0.000 1.064 103 R CB 0.156 30.361 30.300 -0.159 0.000 1.046 103 R HN 0.309 nan 8.270 nan 0.000 0.508 104 D N 0.987 121.295 120.400 -0.154 0.000 2.706 104 D HA 0.017 4.701 4.640 0.074 0.000 0.236 104 D C 1.197 177.389 176.300 -0.180 0.000 1.231 104 D CA 0.060 53.922 54.000 -0.230 0.000 0.828 104 D CB 1.071 41.680 40.800 -0.319 0.000 1.015 104 D HN 0.016 nan 8.370 nan 0.000 0.484 105 V N 1.386 121.239 119.914 -0.101 0.000 2.295 105 V HA -0.178 3.986 4.120 0.074 0.000 0.246 105 V C -0.523 175.504 176.094 -0.111 0.000 1.049 105 V CA 1.575 63.819 62.300 -0.094 0.000 1.024 105 V CB -1.226 30.618 31.823 0.036 0.000 0.648 105 V HN 0.205 nan 8.190 nan 0.000 0.447 106 P HA -0.187 nan 4.420 nan 0.000 0.216 106 P C 1.668 178.952 177.300 -0.026 0.000 1.150 106 P CA 1.346 64.427 63.100 -0.032 0.000 0.843 106 P CB -0.049 31.713 31.700 0.104 0.000 0.787 107 Q N -0.473 119.274 119.800 -0.089 0.000 2.096 107 Q HA -0.158 4.226 4.340 0.074 0.000 0.204 107 Q C 2.161 178.068 176.000 -0.154 0.000 0.982 107 Q CA 1.557 57.285 55.803 -0.125 0.000 0.850 107 Q CB -1.038 27.576 28.738 -0.206 0.000 0.901 107 Q HN 0.418 nan 8.270 nan 0.000 0.422 108 I N -3.210 117.270 120.570 -0.149 0.000 2.716 108 I HA -0.028 4.187 4.170 0.074 0.000 0.259 108 I C 1.809 177.830 176.117 -0.160 0.000 1.172 108 I CA 0.652 61.880 61.300 -0.120 0.000 1.478 108 I CB -0.238 37.670 38.000 -0.153 0.000 1.104 108 I HN 0.050 nan 8.210 nan 0.000 0.439 109 I N 0.754 121.167 120.570 -0.261 0.000 2.127 109 I HA -0.251 3.963 4.170 0.074 0.000 0.241 109 I C 2.262 178.127 176.117 -0.420 0.000 1.075 109 I CA 2.140 63.201 61.300 -0.400 0.000 1.334 109 I CB -0.437 37.227 38.000 -0.560 0.000 1.040 109 I HN 0.306 nan 8.210 nan 0.000 0.405 110 W N -0.421 120.716 121.300 -0.272 0.000 2.392 110 W HA -0.190 4.514 4.660 0.074 0.000 0.279 110 W C 2.410 178.817 176.519 -0.187 0.000 1.225 110 W CA 0.594 57.751 57.345 -0.315 0.000 1.233 110 W CB -0.381 28.767 29.460 -0.520 0.000 1.122 110 W HN 0.194 nan 8.180 nan 0.000 0.561 111 H N -1.058 117.953 119.070 -0.098 0.000 2.548 111 H HA 0.178 4.778 4.556 0.074 0.000 0.268 111 H C 1.713 177.050 175.328 0.016 0.000 0.975 111 H CA 1.274 57.392 56.048 0.117 0.000 1.195 111 H CB 0.105 29.930 29.762 0.105 0.000 1.397 111 H HN 0.062 nan 8.280 nan 0.000 0.572 112 G N -0.486 108.294 108.800 -0.033 0.000 2.370 112 G HA2 -0.185 3.819 3.960 0.074 0.000 0.174 112 G HA3 -0.185 3.819 3.960 0.074 0.000 0.174 112 G C -0.399 174.429 174.900 -0.120 0.000 1.002 112 G CA -0.101 44.945 45.100 -0.089 0.000 0.730 112 G HN 0.275 nan 8.290 nan 0.000 0.497 113 L N 3.005 124.139 121.223 -0.150 0.000 2.433 113 L HA 0.555 4.940 4.340 0.074 0.000 0.275 113 L C -1.816 174.915 176.870 -0.232 0.000 1.128 113 L CA -1.700 53.023 54.840 -0.194 0.000 0.875 113 L CB 0.149 42.080 42.059 -0.215 0.000 1.171 113 L HN -0.096 nan 8.230 nan 0.000 0.463 114 P HA -0.097 nan 4.420 nan 0.000 0.265 114 P C 0.587 177.718 177.300 -0.281 0.000 1.187 114 P CA -0.137 62.859 63.100 -0.173 0.000 0.766 114 P CB 0.539 32.213 31.700 -0.042 0.000 0.820 115 L N 4.867 125.934 121.223 -0.260 0.000 2.043 115 L HA -0.216 4.168 4.340 0.074 0.000 0.212 115 L C 2.113 178.672 176.870 -0.518 0.000 1.075 115 L CA 1.968 56.547 54.840 -0.436 0.000 0.752 115 L CB -1.712 40.112 42.059 -0.391 0.000 0.891 115 L HN 0.507 nan 8.230 nan 0.000 0.432 116 Y N -1.255 118.849 120.300 -0.326 0.000 2.421 116 Y HA -0.125 4.470 4.550 0.074 0.000 0.292 116 Y C 2.203 178.037 175.900 -0.111 0.000 1.136 116 Y CA 1.344 59.342 58.100 -0.169 0.000 1.255 116 Y CB -1.024 37.406 38.460 -0.050 0.000 0.991 116 Y HN 0.348 nan 8.280 nan 0.000 0.552 117 Q N 0.549 119.832 119.800 -0.862 0.000 2.187 117 Q HA 0.023 4.407 4.340 0.074 0.000 0.199 117 Q C 2.582 178.412 176.000 -0.282 0.000 0.957 117 Q CA 0.892 56.261 55.803 -0.723 0.000 0.857 117 Q CB -0.176 28.092 28.738 -0.783 0.000 0.929 117 Q HN 0.661 nan 8.270 nan 0.000 0.453 118 A N 0.547 123.210 122.820 -0.261 0.000 1.933 118 A HA -0.178 4.187 4.320 0.074 0.000 0.218 118 A C 1.646 179.349 177.584 0.199 0.000 1.175 118 A CA 1.177 53.172 52.037 -0.070 0.000 0.628 118 A CB -0.565 18.313 19.000 -0.204 0.000 0.814 118 A HN 0.276 nan 8.150 nan 0.000 0.444 119 F N -0.191 119.769 119.950 0.016 0.000 2.186 119 F HA 0.002 4.574 4.527 0.074 0.000 0.299 119 F C 2.078 177.899 175.800 0.035 0.000 1.090 119 F CA 0.366 58.387 58.000 0.034 0.000 1.307 119 F CB -0.977 38.033 39.000 0.017 0.000 1.019 119 F HN 0.097 nan 8.300 nan 0.000 0.489 120 L N -1.522 119.808 121.223 0.179 0.000 2.141 120 L HA -0.223 4.161 4.340 0.074 0.000 0.209 120 L C 2.458 179.411 176.870 0.138 0.000 1.094 120 L CA 0.886 55.779 54.840 0.089 0.000 0.763 120 L CB -0.739 41.279 42.059 -0.069 0.000 0.908 120 L HN 0.065 nan 8.230 nan 0.000 0.437 121 F N 0.247 120.221 119.950 0.040 0.000 2.134 121 F HA -0.280 4.291 4.527 0.074 0.000 0.299 121 F C 2.787 178.675 175.800 0.147 0.000 1.097 121 F CA 1.751 59.797 58.000 0.076 0.000 1.264 121 F CB -0.401 38.635 39.000 0.059 0.000 1.001 121 F HN 0.019 nan 8.300 nan 0.000 0.479 122 S N 0.403 116.140 115.700 0.061 0.000 2.356 122 S HA -0.212 4.302 4.470 0.074 0.000 0.223 122 S C 2.235 176.808 174.600 -0.044 0.000 1.032 122 S CA 1.552 59.756 58.200 0.005 0.000 1.005 122 S CB -0.406 62.911 63.200 0.194 0.000 0.867 122 S HN 0.542 nan 8.310 nan 0.000 0.449 123 R N 0.311 120.817 120.500 0.010 0.000 2.115 123 R HA 0.112 4.497 4.340 0.074 0.000 0.230 123 R C 1.180 177.479 176.300 -0.002 0.000 1.111 123 R CA 0.712 56.819 56.100 0.012 0.000 0.976 123 R CB -0.477 29.852 30.300 0.048 0.000 0.870 123 R HN 0.570 nan 8.270 nan 0.000 0.445 124 G N 1.209 109.999 108.800 -0.016 0.000 3.043 124 G HA2 -0.185 3.820 3.960 0.074 0.000 0.239 124 G HA3 -0.185 3.820 3.960 0.074 0.000 0.239 124 G C -1.154 173.792 174.900 0.077 0.000 1.042 124 G CA -0.501 44.588 45.100 -0.018 0.000 1.189 124 G HN 0.400 nan 8.290 nan 0.000 0.578 125 H N 1.365 120.438 119.070 0.004 0.000 2.966 125 H HA 0.414 5.015 4.556 0.074 0.000 0.347 125 H C 1.279 176.607 175.328 -0.000 0.000 1.048 125 H CA -0.574 55.472 56.048 -0.004 0.000 1.295 125 H CB 0.877 30.611 29.762 -0.047 0.000 1.744 125 H HN 0.480 nan 8.280 nan 0.000 0.513 126 F N 3.376 123.437 119.950 0.186 0.000 2.202 126 F HA -0.146 4.425 4.527 0.074 0.000 0.301 126 F C 1.951 177.930 175.800 0.300 0.000 1.082 126 F CA 1.745 59.856 58.000 0.185 0.000 1.313 126 F CB -0.652 38.395 39.000 0.078 0.000 1.024 126 F HN 0.562 nan 8.300 nan 0.000 0.495 127 H N 0.658 119.514 119.070 -0.357 0.000 2.457 127 H HA 0.087 4.688 4.556 0.074 0.000 0.294 127 H C 2.373 177.625 175.328 -0.127 0.000 1.064 127 H CA 1.063 56.936 56.048 -0.291 0.000 1.330 127 H CB -0.778 28.700 29.762 -0.473 0.000 1.395 127 H HN 0.365 nan 8.280 nan 0.000 0.541 128 G N -0.299 108.395 108.800 -0.177 0.000 2.470 128 G HA2 -0.258 3.747 3.960 0.074 0.000 0.220 128 G HA3 -0.258 3.747 3.960 0.074 0.000 0.220 128 G C 1.279 176.107 174.900 -0.119 0.000 1.121 128 G CA 0.823 45.800 45.100 -0.204 0.000 0.766 128 G HN 0.388 nan 8.290 nan 0.000 0.553 129 N N 0.039 118.740 118.700 0.002 0.000 2.280 129 N HA 0.076 4.861 4.740 0.074 0.000 0.192 129 N C 0.731 176.248 175.510 0.013 0.000 1.109 129 N CA 0.030 53.099 53.050 0.031 0.000 0.855 129 N CB 0.417 38.980 38.487 0.127 0.000 0.974 129 N HN 0.371 nan 8.380 nan 0.000 0.482 130 Q N 1.281 121.070 119.800 -0.018 0.000 3.026 130 Q HA 0.148 4.533 4.340 0.074 0.000 0.258 130 Q C -0.234 175.737 176.000 -0.049 0.000 1.388 130 Q CA -0.261 55.564 55.803 0.037 0.000 1.000 130 Q CB 0.275 29.120 28.738 0.178 0.000 1.634 130 Q HN 0.119 nan 8.270 nan 0.000 0.571 131 I N 2.704 123.244 120.570 -0.050 0.000 2.906 131 I HA -0.054 4.161 4.170 0.074 0.000 0.302 131 I C -1.804 174.289 176.117 -0.040 0.000 1.220 131 I CA -1.639 59.617 61.300 -0.073 0.000 1.441 131 I CB -0.688 37.272 38.000 -0.067 0.000 1.336 131 I HN 0.207 nan 8.210 nan 0.000 0.565 132 P HA 0.040 nan 4.420 nan 0.000 0.266 132 P C -0.137 177.156 177.300 -0.011 0.000 1.195 132 P CA -0.092 62.996 63.100 -0.019 0.000 0.768 132 P CB 0.416 32.098 31.700 -0.031 0.000 0.838 133 E N 1.273 121.480 120.200 0.011 0.000 2.442 133 E HA 0.167 4.562 4.350 0.074 0.000 0.262 133 E C 1.308 177.908 176.600 0.000 0.000 1.004 133 E CA 0.868 57.276 56.400 0.014 0.000 0.928 133 E CB -0.125 29.590 29.700 0.025 0.000 0.937 133 E HN 0.786 nan 8.360 nan 0.000 0.446 134 G N 1.769 110.571 108.800 0.004 0.000 2.189 134 G HA2 -0.299 3.705 3.960 0.074 0.000 0.267 134 G HA3 -0.299 3.705 3.960 0.074 0.000 0.267 134 G C 0.277 175.151 174.900 -0.042 0.000 0.975 134 G CA 0.236 45.331 45.100 -0.007 0.000 0.644 134 G HN 0.411 nan 8.290 nan 0.000 0.537 135 V N 1.890 121.768 119.914 -0.061 0.000 2.385 135 V HA 0.320 4.484 4.120 0.074 0.000 0.269 135 V C 0.113 176.126 176.094 -0.134 0.000 1.043 135 V CA -0.771 61.465 62.300 -0.107 0.000 0.906 135 V CB 1.405 33.166 31.823 -0.103 0.000 0.995 135 V HN 0.310 nan 8.190 nan 0.000 0.467 136 N N 4.899 123.510 118.700 -0.149 0.000 3.188 136 N HA 0.287 5.071 4.740 0.074 0.000 0.279 136 N C -0.455 174.606 175.510 -0.748 0.000 1.213 136 N CA 0.135 52.963 53.050 -0.370 0.000 1.138 136 N CB 1.193 39.618 38.487 -0.103 0.000 1.417 136 N HN 0.625 nan 8.380 nan 0.000 0.526 137 V N -1.483 118.012 119.914 -0.698 0.000 3.114 137 V HA 0.616 4.780 4.120 0.074 0.000 0.308 137 V C -0.486 175.370 176.094 -0.396 0.000 1.168 137 V CA -1.065 60.863 62.300 -0.620 0.000 1.015 137 V CB 2.136 33.814 31.823 -0.243 0.000 1.050 137 V HN 0.073 nan 8.190 nan 0.000 0.433 138 L N 2.359 123.482 121.223 -0.166 0.000 2.352 138 L HA 0.642 5.026 4.340 0.074 0.000 0.269 138 L C -2.210 174.621 176.870 -0.065 0.000 1.034 138 L CA -1.966 52.882 54.840 0.012 0.000 0.806 138 L CB 2.284 44.438 42.059 0.158 0.000 1.244 138 L HN 0.523 nan 8.230 nan 0.000 0.447 139 P HA 0.104 nan 4.420 nan 0.000 0.270 139 P C -2.547 174.647 177.300 -0.176 0.000 1.223 139 P CA -1.009 61.993 63.100 -0.162 0.000 0.785 139 P CB -0.333 31.326 31.700 -0.068 0.000 0.923 140 P HA 0.028 nan 4.420 nan 0.000 0.264 140 P C -0.560 176.752 177.300 0.021 0.000 1.193 140 P CA 0.304 63.275 63.100 -0.214 0.000 0.763 140 P CB 0.147 31.595 31.700 -0.420 0.000 0.810 141 Q N 3.131 122.980 119.800 0.082 0.000 2.294 141 Q HA 0.214 4.598 4.340 0.074 0.000 0.257 141 Q C 0.279 176.408 176.000 0.215 0.000 0.955 141 Q CA 0.086 55.967 55.803 0.130 0.000 0.936 141 Q CB 0.461 29.270 28.738 0.118 0.000 1.188 141 Q HN 0.305 nan 8.270 nan 0.000 0.420 142 I N 4.202 124.878 120.570 0.176 0.000 2.716 142 I HA 0.121 4.336 4.170 0.074 0.000 0.259 142 I C -0.076 176.134 176.117 0.154 0.000 1.172 142 I CA 0.331 61.725 61.300 0.157 0.000 1.478 142 I CB 0.377 38.371 38.000 -0.010 0.000 1.104 142 I HN 0.639 nan 8.210 nan 0.000 0.439 143 I N 2.676 123.318 120.570 0.119 0.000 2.322 143 I HA 0.133 4.347 4.170 0.074 0.000 0.292 143 I C 0.237 176.425 176.117 0.118 0.000 1.060 143 I CA -0.502 60.855 61.300 0.094 0.000 1.309 143 I CB -0.105 37.930 38.000 0.058 0.000 1.415 143 I HN -0.055 nan 8.210 nan 0.000 0.492 144 I N 6.284 126.930 120.570 0.127 0.000 2.662 144 I HA 0.168 4.382 4.170 0.074 0.000 0.285 144 I C 1.399 177.552 176.117 0.059 0.000 1.161 144 I CA 0.771 62.139 61.300 0.114 0.000 1.415 144 I CB 0.169 38.238 38.000 0.116 0.000 1.385 144 I HN 0.906 nan 8.210 nan 0.000 0.552 145 G N 4.370 113.201 108.800 0.052 0.000 2.254 145 G HA2 -0.312 3.693 3.960 0.074 0.000 0.225 145 G HA3 -0.312 3.693 3.960 0.074 0.000 0.225 145 G C 1.123 176.095 174.900 0.119 0.000 1.003 145 G CA 0.354 45.482 45.100 0.047 0.000 0.622 145 G HN 0.757 nan 8.290 nan 0.000 0.507 146 A N 1.004 123.885 122.820 0.103 0.000 1.940 146 A HA -0.057 4.308 4.320 0.074 0.000 0.219 146 A C 2.304 179.968 177.584 0.133 0.000 1.176 146 A CA 2.591 54.684 52.037 0.093 0.000 0.631 146 A CB -0.482 18.560 19.000 0.070 0.000 0.814 146 A HN 1.091 nan 8.150 nan 0.000 0.446 147 Q N -1.597 118.313 119.800 0.183 0.000 2.226 147 Q HA -0.222 4.162 4.340 0.074 0.000 0.204 147 Q C 1.677 177.855 176.000 0.297 0.000 0.975 147 Q CA 1.761 57.693 55.803 0.216 0.000 0.866 147 Q CB -0.629 28.248 28.738 0.232 0.000 0.915 147 Q HN 0.648 nan 8.270 nan 0.000 0.440 148 Y N 1.986 122.364 120.300 0.131 0.000 2.184 148 Y HA -0.050 4.544 4.550 0.073 0.000 0.290 148 Y C 2.495 178.477 175.900 0.137 0.000 1.129 148 Y CA 1.061 59.284 58.100 0.205 0.000 1.144 148 Y CB -0.346 38.206 38.460 0.152 0.000 0.995 148 Y HN 0.239 nan 8.280 nan 0.000 0.513 149 I N -2.118 118.551 120.570 0.166 0.000 2.439 149 I HA -0.206 4.008 4.170 0.074 0.000 0.251 149 I C 1.918 178.023 176.117 -0.021 0.000 1.139 149 I CA 1.308 62.606 61.300 -0.004 0.000 1.438 149 I CB -0.714 37.217 38.000 -0.115 0.000 1.085 149 I HN 0.117 nan 8.210 nan 0.000 0.427 150 Q N 1.708 121.516 119.800 0.013 0.000 2.119 150 Q HA -0.081 4.304 4.340 0.074 0.000 0.201 150 Q C 2.600 178.565 176.000 -0.058 0.000 0.972 150 Q CA 1.624 57.412 55.803 -0.026 0.000 0.847 150 Q CB -0.264 28.474 28.738 0.002 0.000 0.903 150 Q HN 0.702 nan 8.270 nan 0.000 0.433 151 A N 1.238 124.039 122.820 -0.032 0.000 1.940 151 A HA -0.169 4.195 4.320 0.074 0.000 0.219 151 A C 2.309 179.819 177.584 -0.124 0.000 1.176 151 A CA 1.608 53.572 52.037 -0.122 0.000 0.631 151 A CB -0.796 18.064 19.000 -0.234 0.000 0.814 151 A HN 0.406 nan 8.150 nan 0.000 0.446 152 A N -0.497 122.323 122.820 0.001 0.000 1.908 152 A HA 0.063 4.427 4.320 0.074 0.000 0.218 152 A C 2.404 179.968 177.584 -0.033 0.000 1.181 152 A CA 2.049 54.121 52.037 0.058 0.000 0.627 152 A CB -1.359 17.744 19.000 0.172 0.000 0.818 152 A HN 0.752 nan 8.150 nan 0.000 0.445 153 G N -0.887 107.867 108.800 -0.077 0.000 2.408 153 G HA2 -0.028 3.976 3.960 0.074 0.000 0.217 153 G HA3 -0.028 3.976 3.960 0.074 0.000 0.217 153 G C 1.482 176.276 174.900 -0.177 0.000 1.150 153 G CA 1.108 46.130 45.100 -0.129 0.000 0.776 153 G HN 0.315 nan 8.290 nan 0.000 0.542 154 V N 1.573 121.358 119.914 -0.215 0.000 2.307 154 V HA -0.120 4.044 4.120 0.074 0.000 0.245 154 V C 3.328 179.290 176.094 -0.220 0.000 1.045 154 V CA 1.990 64.108 62.300 -0.304 0.000 1.024 154 V CB -0.872 30.674 31.823 -0.462 0.000 0.651 154 V HN 0.459 nan 8.190 nan 0.000 0.449 155 A N -0.043 122.670 122.820 -0.178 0.000 1.883 155 A HA -0.233 4.131 4.320 0.074 0.000 0.217 155 A C 2.184 179.702 177.584 -0.111 0.000 1.186 155 A CA 2.247 54.203 52.037 -0.136 0.000 0.624 155 A CB -0.694 18.227 19.000 -0.131 0.000 0.822 155 A HN 0.443 nan 8.150 nan 0.000 0.444 156 L N 0.202 121.351 121.223 -0.123 0.000 2.042 156 L HA -0.071 4.314 4.340 0.074 0.000 0.210 156 L C 2.402 179.188 176.870 -0.140 0.000 1.076 156 L CA 2.421 57.172 54.840 -0.149 0.000 0.749 156 L CB -1.189 40.709 42.059 -0.269 0.000 0.893 156 L HN 0.318 nan 8.230 nan 0.000 0.432 157 G N -0.636 108.075 108.800 -0.148 0.000 2.418 157 G HA2 -0.240 3.765 3.960 0.074 0.000 0.217 157 G HA3 -0.240 3.765 3.960 0.074 0.000 0.217 157 G C 1.635 176.477 174.900 -0.097 0.000 1.158 157 G CA 1.039 46.062 45.100 -0.127 0.000 0.771 157 G HN 0.438 nan 8.290 nan 0.000 0.545 158 L N 0.156 121.321 121.223 -0.097 0.000 2.012 158 L HA -0.106 4.278 4.340 0.074 0.000 0.210 158 L C 2.834 179.673 176.870 -0.052 0.000 1.073 158 L CA 1.782 56.583 54.840 -0.065 0.000 0.748 158 L CB -0.359 41.663 42.059 -0.061 0.000 0.891 158 L HN 0.211 nan 8.230 nan 0.000 0.431 159 K N 0.110 120.476 120.400 -0.056 0.000 2.074 159 K HA -0.227 4.138 4.320 0.074 0.000 0.209 159 K C 2.156 178.734 176.600 -0.037 0.000 1.048 159 K CA 1.734 57.997 56.287 -0.040 0.000 0.926 159 K CB -0.094 32.386 32.500 -0.034 0.000 0.713 159 K HN 0.224 nan 8.250 nan 0.000 0.444 160 M N 0.025 119.594 119.600 -0.051 0.000 2.296 160 M HA -0.103 4.421 4.480 0.074 0.000 0.265 160 M C 1.667 177.946 176.300 -0.035 0.000 1.064 160 M CA 1.319 56.592 55.300 -0.045 0.000 1.109 160 M CB 0.067 32.630 32.600 -0.062 0.000 1.396 160 M HN 0.046 nan 8.290 nan 0.000 0.430 161 R N 0.048 120.526 120.500 -0.036 0.000 2.317 161 R HA 0.157 4.541 4.340 0.074 0.000 0.208 161 R C 0.983 177.271 176.300 -0.020 0.000 0.914 161 R CA 0.622 56.706 56.100 -0.026 0.000 1.060 161 R CB 0.061 30.345 30.300 -0.026 0.000 1.015 161 R HN 0.549 nan 8.270 nan 0.000 0.498 162 G N 2.358 111.145 108.800 -0.021 0.000 2.198 162 G HA2 -0.327 3.677 3.960 0.074 0.000 0.260 162 G HA3 -0.327 3.677 3.960 0.074 0.000 0.260 162 G C -0.133 174.758 174.900 -0.016 0.000 1.025 162 G CA 0.288 45.378 45.100 -0.017 0.000 0.769 162 G HN 0.272 nan 8.290 nan 0.000 0.507 163 K N -0.397 119.992 120.400 -0.017 0.000 2.270 163 K HA 0.352 4.716 4.320 0.074 0.000 0.276 163 K C 0.347 176.937 176.600 -0.017 0.000 1.023 163 K CA -0.349 55.930 56.287 -0.013 0.000 0.955 163 K CB 0.555 33.049 32.500 -0.009 0.000 0.975 163 K HN -0.042 nan 8.250 nan 0.000 0.471 164 K N 2.134 122.525 120.400 -0.015 0.000 2.518 164 K HA 0.241 4.605 4.320 0.074 0.000 0.244 164 K C -0.876 175.712 176.600 -0.021 0.000 1.232 164 K CA -0.112 56.164 56.287 -0.020 0.000 1.189 164 K CB 0.655 33.144 32.500 -0.019 0.000 1.737 164 K HN 0.601 nan 8.250 nan 0.000 0.333 165 A N -0.136 122.671 122.820 -0.022 0.000 2.569 165 A HA 0.775 5.140 4.320 0.074 0.000 0.290 165 A C -1.028 176.535 177.584 -0.035 0.000 1.136 165 A CA -0.765 51.262 52.037 -0.018 0.000 0.710 165 A CB 1.265 20.270 19.000 0.009 0.000 1.303 165 A HN 0.216 nan 8.150 nan 0.000 0.413 166 V N -2.306 117.583 119.914 -0.041 0.000 2.960 166 V HA 0.956 5.120 4.120 0.074 0.000 0.315 166 V C 0.090 176.144 176.094 -0.067 0.000 1.087 166 V CA -0.417 61.835 62.300 -0.080 0.000 0.982 166 V CB 1.371 33.124 31.823 -0.118 0.000 1.039 166 V HN 2.032 nan 8.190 nan 0.000 0.437 167 A N 3.761 126.505 122.820 -0.127 0.000 2.290 167 A HA 0.831 5.196 4.320 0.074 0.000 0.310 167 A C -0.541 176.895 177.584 -0.247 0.000 1.202 167 A CA -0.533 51.430 52.037 -0.122 0.000 0.837 167 A CB 0.540 19.437 19.000 -0.171 0.000 1.139 167 A HN 1.306 nan 8.150 nan 0.000 0.509 168 I N 1.985 122.437 120.570 -0.198 0.000 2.474 168 I HA 0.667 4.882 4.170 0.074 0.000 0.294 168 I C -0.237 175.706 176.117 -0.291 0.000 1.005 168 I CA -0.011 61.091 61.300 -0.329 0.000 1.113 168 I CB 2.147 39.971 38.000 -0.293 0.000 1.289 168 I HN 0.646 nan 8.210 nan 0.000 0.436 169 T N 5.032 119.324 114.554 -0.435 0.000 2.903 169 T HA 0.613 5.007 4.350 0.074 0.000 0.299 169 T C -1.721 172.851 174.700 -0.214 0.000 1.093 169 T CA -0.255 61.726 62.100 -0.198 0.000 1.002 169 T CB 0.964 69.743 68.868 -0.147 0.000 1.127 169 T HN 0.402 nan 8.240 nan 0.000 0.488 170 Y N 0.959 121.360 120.300 0.170 0.000 2.425 170 Y HA 0.699 5.294 4.550 0.075 0.000 0.344 170 Y C 0.668 176.708 175.900 0.233 0.000 0.969 170 Y CA -0.675 57.546 58.100 0.201 0.000 1.052 170 Y CB 2.539 41.041 38.460 0.070 0.000 1.215 170 Y HN 0.687 nan 8.280 nan 0.000 0.451 171 T N 0.403 115.170 114.554 0.355 0.000 2.778 171 T HA 0.771 5.166 4.350 0.074 0.000 0.293 171 T C -0.165 174.556 174.700 0.035 0.000 1.144 171 T CA -0.304 61.855 62.100 0.099 0.000 1.010 171 T CB 1.400 70.215 68.868 -0.089 0.000 1.325 171 T HN 0.880 nan 8.240 nan 0.000 0.515 172 G N -0.176 108.591 108.800 -0.056 0.000 2.753 172 G HA2 0.394 4.398 3.960 0.074 0.000 0.285 172 G HA3 0.394 4.398 3.960 0.074 0.000 0.285 172 G C 0.678 175.501 174.900 -0.127 0.000 1.344 172 G CA 0.005 45.067 45.100 -0.063 0.000 1.050 172 G HN 0.797 nan 8.290 nan 0.000 0.532 173 D N -0.392 119.933 120.400 -0.124 0.000 2.117 173 D HA -0.119 4.565 4.640 0.074 0.000 0.197 173 D C 2.251 178.428 176.300 -0.205 0.000 0.987 173 D CA 1.371 55.267 54.000 -0.172 0.000 0.829 173 D CB -0.744 39.962 40.800 -0.156 0.000 0.961 173 D HN 0.478 nan 8.370 nan 0.000 0.460 174 G N 1.244 109.952 108.800 -0.153 0.000 2.446 174 G HA2 -0.236 3.769 3.960 0.074 0.000 0.217 174 G HA3 -0.236 3.769 3.960 0.074 0.000 0.217 174 G C 1.823 176.617 174.900 -0.176 0.000 1.168 174 G CA 1.237 46.252 45.100 -0.142 0.000 0.771 174 G HN 0.457 nan 8.290 nan 0.000 0.551 175 G N 0.513 109.204 108.800 -0.180 0.000 2.462 175 G HA2 -0.198 3.807 3.960 0.074 0.000 0.220 175 G HA3 -0.198 3.807 3.960 0.074 0.000 0.220 175 G C 1.928 176.565 174.900 -0.439 0.000 1.121 175 G CA 2.084 47.047 45.100 -0.228 0.000 0.758 175 G HN 0.654 nan 8.290 nan 0.000 0.559 176 T N -1.930 112.220 114.554 -0.674 0.000 3.025 176 T HA 0.004 4.398 4.350 0.074 0.000 0.270 176 T C 2.231 176.534 174.700 -0.661 0.000 1.126 176 T CA 1.527 62.857 62.100 -1.284 0.000 1.105 176 T CB -0.140 68.085 68.868 -1.072 0.000 0.884 176 T HN 0.123 nan 8.240 nan 0.000 0.522 177 S N 0.771 116.269 115.700 -0.336 0.000 2.558 177 S HA 0.137 4.651 4.470 0.074 0.000 0.217 177 S C 0.837 175.392 174.600 -0.075 0.000 0.975 177 S CA -0.085 58.012 58.200 -0.171 0.000 0.912 177 S CB -0.078 63.038 63.200 -0.140 0.000 0.776 177 S HN 0.532 nan 8.310 nan 0.000 0.526 178 Q N 0.557 120.325 119.800 -0.054 0.000 2.288 178 Q HA 0.240 4.625 4.340 0.074 0.000 0.254 178 Q C 1.474 177.546 176.000 0.122 0.000 0.932 178 Q CA 0.003 55.821 55.803 0.026 0.000 0.902 178 Q CB 1.103 29.853 28.738 0.021 0.000 1.203 178 Q HN 0.351 nan 8.270 nan 0.000 0.415 179 G N 3.036 111.895 108.800 0.099 0.000 2.469 179 G HA2 -0.285 3.720 3.960 0.074 0.000 0.220 179 G HA3 -0.285 3.720 3.960 0.074 0.000 0.220 179 G C 0.758 175.752 174.900 0.157 0.000 1.136 179 G CA 0.699 45.886 45.100 0.146 0.000 0.759 179 G HN 0.551 nan 8.290 nan 0.000 0.562 180 D N -0.406 120.056 120.400 0.103 0.000 2.219 180 D HA -0.061 4.623 4.640 0.074 0.000 0.205 180 D C 1.867 178.228 176.300 0.103 0.000 0.970 180 D CA 0.219 54.261 54.000 0.069 0.000 0.851 180 D CB -0.274 40.560 40.800 0.055 0.000 0.943 180 D HN 0.352 nan 8.370 nan 0.000 0.488 181 F N 0.632 120.561 119.950 -0.034 0.000 2.069 181 F HA -0.295 4.276 4.527 0.072 0.000 0.298 181 F C 2.283 178.107 175.800 0.040 0.000 1.113 181 F CA 1.292 59.231 58.000 -0.101 0.000 1.214 181 F CB -0.549 38.313 39.000 -0.230 0.000 0.978 181 F HN -0.034 nan 8.300 nan 0.000 0.474 182 Y N 1.367 121.641 120.300 -0.044 0.000 2.200 182 Y HA -0.118 4.475 4.550 0.072 0.000 0.290 182 Y C 2.280 178.101 175.900 -0.132 0.000 1.137 182 Y CA 2.116 60.128 58.100 -0.147 0.000 1.163 182 Y CB -0.796 37.687 38.460 0.039 0.000 0.988 182 Y HN 0.268 nan 8.280 nan 0.000 0.518 183 E N -0.379 119.662 120.200 -0.265 0.000 2.106 183 E HA -0.136 4.258 4.350 0.074 0.000 0.192 183 E C 2.385 178.849 176.600 -0.228 0.000 0.984 183 E CA 0.851 57.075 56.400 -0.292 0.000 0.806 183 E CB -0.458 29.145 29.700 -0.162 0.000 0.750 183 E HN 0.655 nan 8.360 nan 0.000 0.458 184 G N 2.235 110.918 108.800 -0.196 0.000 2.433 184 G HA2 -0.257 3.747 3.960 0.074 0.000 0.216 184 G HA3 -0.257 3.747 3.960 0.074 0.000 0.216 184 G C 1.746 176.468 174.900 -0.296 0.000 1.186 184 G CA 1.086 46.117 45.100 -0.115 0.000 0.779 184 G HN 0.356 nan 8.290 nan 0.000 0.543 185 I N -0.864 119.282 120.570 -0.707 0.000 2.315 185 I HA -0.029 4.186 4.170 0.074 0.000 0.248 185 I C 2.276 178.152 176.117 -0.401 0.000 1.117 185 I CA 1.922 62.675 61.300 -0.911 0.000 1.404 185 I CB -0.411 36.979 38.000 -1.018 0.000 1.071 185 I HN 0.068 nan 8.210 nan 0.000 0.419 186 N N 1.166 119.630 118.700 -0.394 0.000 2.142 186 N HA -0.156 4.629 4.740 0.074 0.000 0.186 186 N C 1.662 177.125 175.510 -0.079 0.000 1.023 186 N CA 1.605 54.486 53.050 -0.283 0.000 0.852 186 N CB -0.342 37.840 38.487 -0.508 0.000 0.998 186 N HN 0.302 nan 8.380 nan 0.000 0.424 187 F N 0.827 120.676 119.950 -0.169 0.000 2.126 187 F HA -0.025 4.547 4.527 0.074 0.000 0.299 187 F C 2.351 178.231 175.800 0.134 0.000 1.096 187 F CA 1.221 59.236 58.000 0.026 0.000 1.255 187 F CB -0.880 38.168 39.000 0.079 0.000 0.997 187 F HN 0.110 nan 8.300 nan 0.000 0.479 188 A N -0.126 122.848 122.820 0.256 0.000 1.902 188 A HA -0.042 4.322 4.320 0.074 0.000 0.217 188 A C 2.575 180.242 177.584 0.138 0.000 1.181 188 A CA 1.711 53.892 52.037 0.240 0.000 0.623 188 A CB -1.582 17.644 19.000 0.378 0.000 0.818 188 A HN 0.405 nan 8.150 nan 0.000 0.443 189 G N -0.448 108.377 108.800 0.042 0.000 2.421 189 G HA2 0.002 4.007 3.960 0.074 0.000 0.216 189 G HA3 0.002 4.007 3.960 0.074 0.000 0.216 189 G C 1.754 176.616 174.900 -0.063 0.000 1.171 189 G CA 1.435 46.527 45.100 -0.013 0.000 0.775 189 G HN 0.799 nan 8.290 nan 0.000 0.543 190 A N 0.167 122.899 122.820 -0.147 0.000 1.933 190 A HA 0.146 4.510 4.320 0.074 0.000 0.218 190 A C 1.892 179.239 177.584 -0.395 0.000 1.175 190 A CA 1.113 52.950 52.037 -0.333 0.000 0.628 190 A CB -0.420 18.247 19.000 -0.555 0.000 0.814 190 A HN 0.317 nan 8.150 nan 0.000 0.444 191 F N -1.065 118.830 119.950 -0.091 0.000 2.732 191 F HA 0.266 4.839 4.527 0.078 0.000 0.303 191 F C 0.933 176.708 175.800 -0.041 0.000 1.110 191 F CA 0.252 58.214 58.000 -0.064 0.000 1.355 191 F CB -0.164 38.809 39.000 -0.046 0.000 1.081 191 F HN 0.164 nan 8.300 nan 0.000 0.565 192 K N 0.868 121.319 120.400 0.085 0.000 3.156 192 K HA -0.211 4.154 4.320 0.074 0.000 0.266 192 K C -0.194 176.445 176.600 0.065 0.000 0.966 192 K CA 0.225 56.543 56.287 0.052 0.000 0.719 192 K CB -1.046 31.468 32.500 0.023 0.000 1.333 192 K HN 0.299 nan 8.250 nan 0.000 0.468 193 A N 1.581 124.453 122.820 0.087 0.000 2.304 193 A HA 0.507 4.871 4.320 0.074 0.000 0.301 193 A C -2.221 175.360 177.584 -0.004 0.000 1.132 193 A CA -1.315 50.749 52.037 0.045 0.000 0.819 193 A CB 0.512 19.546 19.000 0.058 0.000 1.094 193 A HN 0.200 nan 8.150 nan 0.000 0.492 194 P HA 0.298 nan 4.420 nan 0.000 0.237 194 P C -0.567 176.646 177.300 -0.145 0.000 1.788 194 P CA 0.502 63.556 63.100 -0.077 0.000 1.061 194 P CB 0.012 31.672 31.700 -0.067 0.000 1.967 195 A N 3.744 126.446 122.820 -0.196 0.000 2.342 195 A HA 0.687 5.051 4.320 0.074 0.000 0.323 195 A C -0.266 177.024 177.584 -0.489 0.000 1.125 195 A CA -0.897 50.878 52.037 -0.437 0.000 0.785 195 A CB 0.969 19.592 19.000 -0.630 0.000 1.221 195 A HN 0.322 nan 8.150 nan 0.000 0.463 196 I N 2.261 122.492 120.570 -0.566 0.000 2.355 196 I HA 0.325 4.539 4.170 0.074 0.000 0.288 196 I C -1.275 174.453 176.117 -0.648 0.000 0.999 196 I CA -0.164 60.869 61.300 -0.444 0.000 1.163 196 I CB 1.021 38.843 38.000 -0.295 0.000 1.316 196 I HN 0.518 nan 8.210 nan 0.000 0.454 197 F N 5.932 125.720 119.950 -0.270 0.000 2.404 197 F HA 0.472 5.045 4.527 0.076 0.000 0.354 197 F C 0.114 175.850 175.800 -0.106 0.000 1.122 197 F CA -0.806 57.000 58.000 -0.324 0.000 1.080 197 F CB 1.363 40.136 39.000 -0.377 0.000 1.131 197 F HN 0.039 nan 8.300 nan 0.000 0.471 198 V N 4.518 124.463 119.914 0.052 0.000 2.459 198 V HA 0.469 4.633 4.120 0.074 0.000 0.295 198 V C -0.455 175.810 176.094 0.285 0.000 1.029 198 V CA -0.869 61.477 62.300 0.077 0.000 0.874 198 V CB 1.888 33.601 31.823 -0.184 0.000 0.985 198 V HN 0.462 nan 8.190 nan 0.000 0.438 199 V N 5.153 125.222 119.914 0.259 0.000 2.357 199 V HA 0.347 4.511 4.120 0.074 0.000 0.284 199 V C -0.086 176.088 176.094 0.134 0.000 1.018 199 V CA -0.538 61.883 62.300 0.201 0.000 0.841 199 V CB 1.478 33.393 31.823 0.153 0.000 0.991 199 V HN 0.933 nan 8.190 nan 0.000 0.437 200 Q N 3.624 123.493 119.800 0.115 0.000 2.406 200 Q HA 0.268 4.653 4.340 0.074 0.000 0.242 200 Q C -0.096 175.909 176.000 0.008 0.000 1.036 200 Q CA -0.331 55.519 55.803 0.079 0.000 0.904 200 Q CB 0.698 29.485 28.738 0.082 0.000 1.244 200 Q HN 0.611 nan 8.270 nan 0.000 0.478 201 N N 2.953 121.653 118.700 0.000 0.000 2.555 201 N HA -0.008 4.776 4.740 0.074 0.000 0.244 201 N C -0.234 175.215 175.510 -0.101 0.000 1.114 201 N CA -0.294 52.723 53.050 -0.055 0.000 0.963 201 N CB 0.357 38.821 38.487 -0.038 0.000 1.276 201 N HN 0.468 nan 8.380 nan 0.000 0.510 202 N N 2.863 121.476 118.700 -0.145 0.000 2.276 202 N HA 0.101 4.885 4.740 0.074 0.000 0.212 202 N C 0.031 175.341 175.510 -0.335 0.000 1.127 202 N CA -0.183 52.722 53.050 -0.241 0.000 0.834 202 N CB 0.231 38.587 38.487 -0.218 0.000 1.014 202 N HN 0.373 nan 8.380 nan 0.000 0.491 203 R N -2.109 118.199 120.500 -0.320 0.000 3.426 203 R HA -0.145 4.239 4.340 0.074 0.000 0.478 203 R C -1.129 174.669 176.300 -0.838 0.000 0.673 203 R CA 0.900 56.678 56.100 -0.537 0.000 1.455 203 R CB -2.272 27.672 30.300 -0.595 0.000 2.122 203 R HN 0.389 nan 8.270 nan 0.000 0.418 204 F N -0.136 119.696 119.950 -0.197 0.000 2.581 204 F HA 0.634 5.206 4.527 0.075 0.000 0.311 204 F C 0.029 175.725 175.800 -0.173 0.000 1.113 204 F CA -0.557 57.343 58.000 -0.166 0.000 0.935 204 F CB 1.923 40.850 39.000 -0.121 0.000 1.232 204 F HN 0.024 nan 8.300 nan 0.000 0.445 205 A N 4.918 127.718 122.820 -0.034 0.000 2.444 205 A HA 0.749 5.114 4.320 0.074 0.000 0.332 205 A C 0.777 178.215 177.584 -0.244 0.000 1.430 205 A CA -0.300 51.672 52.037 -0.109 0.000 0.975 205 A CB -0.635 18.295 19.000 -0.117 0.000 1.147 205 A HN 0.864 nan 8.150 nan 0.000 0.524 206 I N 0.482 120.821 120.570 -0.385 0.000 4.902 206 I HA -0.450 3.765 4.170 0.074 0.000 0.038 206 I C 2.014 177.727 176.117 -0.673 0.000 0.635 206 I CA 2.089 63.026 61.300 -0.604 0.000 0.240 206 I CB -1.428 36.184 38.000 -0.647 0.000 0.337 206 I HN 0.779 nan 8.210 nan 0.000 0.150 207 S N -0.195 115.034 115.700 -0.785 0.000 2.523 207 S HA 0.176 4.691 4.470 0.074 0.000 0.217 207 S C 0.471 174.758 174.600 -0.521 0.000 0.996 207 S CA 0.296 57.675 58.200 -1.369 0.000 0.921 207 S CB 0.205 62.890 63.200 -0.859 0.000 0.829 207 S HN 0.543 nan 8.310 nan 0.000 0.495 208 T N 5.253 119.664 114.554 -0.238 0.000 2.728 208 T HA 0.453 4.848 4.350 0.074 0.000 0.296 208 T C -2.848 171.845 174.700 -0.012 0.000 0.940 208 T CA -1.280 60.771 62.100 -0.081 0.000 1.013 208 T CB 1.175 69.972 68.868 -0.117 0.000 0.912 208 T HN 0.179 nan 8.240 nan 0.000 0.484 209 P HA 0.045 nan 4.420 nan 0.000 0.268 209 P C 1.190 178.353 177.300 -0.230 0.000 1.205 209 P CA -0.307 62.654 63.100 -0.231 0.000 0.771 209 P CB 0.595 32.228 31.700 -0.112 0.000 0.858 210 V N 3.194 122.916 119.914 -0.320 0.000 2.568 210 V HA -0.235 3.930 4.120 0.074 0.000 0.253 210 V C 1.746 177.747 176.094 -0.154 0.000 1.072 210 V CA 2.028 64.195 62.300 -0.221 0.000 1.084 210 V CB -0.963 30.724 31.823 -0.226 0.000 0.676 210 V HN 0.588 nan 8.190 nan 0.000 0.469 211 E N -0.239 119.880 120.200 -0.136 0.000 2.409 211 E HA -0.213 4.182 4.350 0.074 0.000 0.198 211 E C 1.753 178.306 176.600 -0.077 0.000 1.024 211 E CA 0.819 57.166 56.400 -0.088 0.000 0.861 211 E CB -0.320 29.343 29.700 -0.060 0.000 0.788 211 E HN 0.602 nan 8.360 nan 0.000 0.521 212 K N 0.112 120.461 120.400 -0.086 0.000 2.393 212 K HA 0.079 4.443 4.320 0.074 0.000 0.193 212 K C 1.859 178.408 176.600 -0.084 0.000 1.026 212 K CA 0.016 56.260 56.287 -0.072 0.000 1.064 212 K CB 0.366 32.830 32.500 -0.061 0.000 0.833 212 K HN -0.012 nan 8.250 nan 0.000 0.521 213 Q N -0.161 119.576 119.800 -0.104 0.000 2.187 213 Q HA 0.001 4.385 4.340 0.074 0.000 0.199 213 Q C 0.783 176.718 176.000 -0.109 0.000 0.957 213 Q CA 0.936 56.670 55.803 -0.116 0.000 0.857 213 Q CB 0.634 29.285 28.738 -0.145 0.000 0.929 213 Q HN 0.122 nan 8.270 nan 0.000 0.453 214 T N -1.658 112.836 114.554 -0.101 0.000 2.907 214 T HA 0.251 4.646 4.350 0.074 0.000 0.344 214 T C -0.017 174.635 174.700 -0.080 0.000 1.675 214 T CA -0.130 61.913 62.100 -0.095 0.000 1.076 214 T CB 1.078 69.878 68.868 -0.114 0.000 1.483 214 T HN -0.122 nan 8.240 nan 0.000 0.487 215 V N 1.227 121.098 119.914 -0.072 0.000 3.647 215 V HA 0.709 4.873 4.120 0.074 0.000 0.279 215 V C 1.271 177.331 176.094 -0.056 0.000 1.314 215 V CA 0.520 62.785 62.300 -0.058 0.000 1.125 215 V CB -0.897 30.895 31.823 -0.053 0.000 0.907 215 V HN 1.075 nan 8.190 nan 0.000 0.434 216 A N 1.341 124.119 122.820 -0.069 0.000 2.584 216 A HA 0.111 4.476 4.320 0.074 0.000 0.239 216 A C 1.596 179.147 177.584 -0.056 0.000 1.043 216 A CA 0.571 52.566 52.037 -0.069 0.000 0.756 216 A CB 0.136 19.082 19.000 -0.090 0.000 0.963 216 A HN 0.419 nan 8.150 nan 0.000 0.511 217 K N 0.915 121.292 120.400 -0.037 0.000 2.097 217 K HA -0.084 4.281 4.320 0.074 0.000 0.205 217 K C 0.827 177.417 176.600 -0.016 0.000 1.050 217 K CA 1.815 58.095 56.287 -0.013 0.000 0.938 217 K CB -0.124 32.386 32.500 0.016 0.000 0.718 217 K HN 0.948 nan 8.250 nan 0.000 0.442 218 T N -3.180 111.346 114.554 -0.048 0.000 2.924 218 T HA 0.376 4.771 4.350 0.074 0.000 0.291 218 T C 1.192 175.828 174.700 -0.107 0.000 1.045 218 T CA -0.906 61.159 62.100 -0.058 0.000 1.015 218 T CB 1.536 70.372 68.868 -0.053 0.000 1.103 218 T HN -0.009 nan 8.240 nan 0.000 0.496 219 L N 1.062 122.236 121.223 -0.081 0.000 2.307 219 L HA 0.210 4.594 4.340 0.074 0.000 0.211 219 L C 3.126 179.948 176.870 -0.081 0.000 1.099 219 L CA 0.804 55.591 54.840 -0.089 0.000 0.816 219 L CB -0.841 41.169 42.059 -0.081 0.000 0.952 219 L HN 0.935 nan 8.230 nan 0.000 0.455 220 A N 1.047 123.813 122.820 -0.090 0.000 1.948 220 A HA -0.279 4.085 4.320 0.074 0.000 0.220 220 A C 2.260 179.561 177.584 -0.471 0.000 1.177 220 A CA 2.040 54.007 52.037 -0.117 0.000 0.636 220 A CB -0.623 18.404 19.000 0.046 0.000 0.815 220 A HN 0.654 nan 8.150 nan 0.000 0.449 221 Q N -0.326 118.951 119.800 -0.872 0.000 2.364 221 Q HA -0.130 4.254 4.340 0.074 0.000 0.207 221 Q C 1.484 177.250 176.000 -0.389 0.000 0.970 221 Q CA 1.458 56.566 55.803 -1.159 0.000 0.888 221 Q CB -0.382 27.831 28.738 -0.876 0.000 0.951 221 Q HN 0.654 nan 8.270 nan 0.000 0.469 222 K N 0.860 121.158 120.400 -0.170 0.000 2.211 222 K HA -0.095 4.269 4.320 0.074 0.000 0.204 222 K C 2.152 178.781 176.600 0.048 0.000 1.047 222 K CA 0.989 57.289 56.287 0.023 0.000 0.935 222 K CB -0.248 32.379 32.500 0.211 0.000 0.728 222 K HN 0.356 nan 8.250 nan 0.000 0.452 223 A N 1.210 124.036 122.820 0.010 0.000 1.997 223 A HA -0.187 4.177 4.320 0.074 0.000 0.221 223 A C 2.319 179.937 177.584 0.057 0.000 1.172 223 A CA 1.684 53.739 52.037 0.030 0.000 0.645 223 A CB -0.777 18.276 19.000 0.089 0.000 0.813 223 A HN 0.104 nan 8.150 nan 0.000 0.454 224 V N -0.432 119.522 119.914 0.066 0.000 2.490 224 V HA -0.263 3.901 4.120 0.074 0.000 0.250 224 V C 2.965 179.105 176.094 0.076 0.000 1.061 224 V CA 1.847 64.208 62.300 0.101 0.000 1.064 224 V CB -1.155 30.740 31.823 0.119 0.000 0.670 224 V HN 0.645 nan 8.190 nan 0.000 0.461 225 A N -0.280 122.588 122.820 0.080 0.000 2.015 225 A HA 0.040 4.405 4.320 0.074 0.000 0.219 225 A C 2.181 179.863 177.584 0.164 0.000 1.163 225 A CA 1.722 53.837 52.037 0.129 0.000 0.646 225 A CB -0.389 18.706 19.000 0.158 0.000 0.806 225 A HN 0.593 nan 8.150 nan 0.000 0.448 226 A N -1.983 120.887 122.820 0.082 0.000 2.308 226 A HA 0.445 4.809 4.320 0.074 0.000 0.217 226 A C 1.687 179.266 177.584 -0.008 0.000 1.216 226 A CA 1.039 53.072 52.037 -0.007 0.000 0.864 226 A CB -0.724 18.204 19.000 -0.119 0.000 0.902 226 A HN 1.792 nan 8.150 nan 0.000 0.499 227 G N 0.184 109.000 108.800 0.025 0.000 2.179 227 G HA2 -0.260 3.744 3.960 0.074 0.000 0.257 227 G HA3 -0.260 3.744 3.960 0.074 0.000 0.257 227 G C 0.240 175.153 174.900 0.023 0.000 1.010 227 G CA 0.652 45.766 45.100 0.024 0.000 0.736 227 G HN 1.395 nan 8.290 nan 0.000 0.513 228 I N -2.663 117.924 120.570 0.028 0.000 2.822 228 I HA 0.834 5.048 4.170 0.074 0.000 0.312 228 I C -2.274 173.890 176.117 0.078 0.000 1.011 228 I CA -3.279 58.043 61.300 0.037 0.000 1.105 228 I CB 1.685 39.699 38.000 0.023 0.000 1.291 228 I HN -0.133 nan 8.210 nan 0.000 0.474 229 P HA 0.312 nan 4.420 nan 0.000 0.271 229 P C -0.506 176.890 177.300 0.161 0.000 1.218 229 P CA -0.068 63.094 63.100 0.103 0.000 0.780 229 P CB 0.829 32.555 31.700 0.042 0.000 0.901 230 G N 1.492 110.470 108.800 0.297 0.000 2.542 230 G HA2 0.722 4.726 3.960 0.074 0.000 0.311 230 G HA3 0.722 4.726 3.960 0.074 0.000 0.311 230 G C -1.391 173.721 174.900 0.353 0.000 1.298 230 G CA -0.660 44.639 45.100 0.331 0.000 0.973 230 G HN 0.376 nan 8.290 nan 0.000 0.487 231 I N 0.579 121.287 120.570 0.230 0.000 2.498 231 I HA 0.360 4.575 4.170 0.074 0.000 0.290 231 I C -0.236 176.000 176.117 0.198 0.000 1.032 231 I CA -0.680 60.729 61.300 0.181 0.000 1.073 231 I CB 2.517 40.544 38.000 0.044 0.000 1.251 231 I HN 0.384 nan 8.210 nan 0.000 0.426 232 Q N 5.946 125.885 119.800 0.231 0.000 2.271 232 Q HA 0.687 5.071 4.340 0.074 0.000 0.258 232 Q C -1.267 174.869 176.000 0.227 0.000 0.936 232 Q CA -0.696 55.229 55.803 0.203 0.000 0.909 232 Q CB 2.218 31.074 28.738 0.197 0.000 1.253 232 Q HN 0.650 nan 8.270 nan 0.000 0.440 233 V N 0.579 120.622 119.914 0.214 0.000 2.876 233 V HA 0.391 4.556 4.120 0.074 0.000 0.312 233 V C -0.535 175.666 176.094 0.179 0.000 1.085 233 V CA -1.156 61.293 62.300 0.247 0.000 0.945 233 V CB 1.878 33.873 31.823 0.287 0.000 1.017 233 V HN 0.801 nan 8.190 nan 0.000 0.428 234 D N 3.053 123.533 120.400 0.135 0.000 2.356 234 D HA 0.185 4.869 4.640 0.074 0.000 0.272 234 D C 1.326 177.696 176.300 0.118 0.000 1.337 234 D CA 1.041 55.105 54.000 0.106 0.000 0.970 234 D CB 1.036 41.855 40.800 0.032 0.000 1.092 234 D HN 0.956 nan 8.370 nan 0.000 0.516 235 G N 3.542 112.435 108.800 0.155 0.000 2.776 235 G HA2 -0.114 3.890 3.960 0.074 0.000 0.209 235 G HA3 -0.114 3.890 3.960 0.074 0.000 0.209 235 G C 1.082 176.059 174.900 0.128 0.000 1.145 235 G CA 0.042 45.226 45.100 0.140 0.000 0.791 235 G HN 0.445 nan 8.290 nan 0.000 0.530 236 M N 0.630 120.312 119.600 0.137 0.000 2.383 236 M HA 0.233 4.757 4.480 0.074 0.000 0.247 236 M C -0.436 175.893 176.300 0.049 0.000 1.117 236 M CA -0.223 55.147 55.300 0.117 0.000 0.995 236 M CB 0.358 33.058 32.600 0.167 0.000 1.480 236 M HN 0.038 nan 8.290 nan 0.000 0.485 237 D N 1.193 121.607 120.400 0.023 0.000 2.461 237 D HA 0.321 5.006 4.640 0.074 0.000 0.240 237 D C -2.130 174.138 176.300 -0.053 0.000 1.094 237 D CA -1.906 52.079 54.000 -0.025 0.000 0.868 237 D CB 2.219 42.992 40.800 -0.046 0.000 1.062 237 D HN -0.103 nan 8.370 nan 0.000 0.530 238 P HA -0.078 nan 4.420 nan 0.000 0.216 238 P C 1.652 178.879 177.300 -0.122 0.000 1.150 238 P CA 0.810 63.762 63.100 -0.246 0.000 0.837 238 P CB 0.421 31.697 31.700 -0.707 0.000 0.786 239 L N -1.377 119.788 121.223 -0.098 0.000 2.109 239 L HA -0.074 4.310 4.340 0.074 0.000 0.207 239 L C 2.481 179.415 176.870 0.107 0.000 1.086 239 L CA 1.349 56.187 54.840 -0.003 0.000 0.760 239 L CB -1.136 40.869 42.059 -0.090 0.000 0.910 239 L HN -0.049 nan 8.230 nan 0.000 0.437 240 A N -0.009 122.830 122.820 0.032 0.000 1.877 240 A HA -0.140 4.224 4.320 0.074 0.000 0.216 240 A C 2.332 180.088 177.584 0.287 0.000 1.186 240 A CA 1.697 53.795 52.037 0.103 0.000 0.620 240 A CB -0.805 18.139 19.000 -0.093 0.000 0.822 240 A HN 0.164 nan 8.150 nan 0.000 0.443 241 V N -1.274 118.749 119.914 0.180 0.000 2.255 241 V HA -0.314 3.850 4.120 0.074 0.000 0.247 241 V C 2.353 178.553 176.094 0.176 0.000 1.051 241 V CA 2.248 64.650 62.300 0.171 0.000 1.018 241 V CB -1.156 30.741 31.823 0.123 0.000 0.641 241 V HN 0.702 nan 8.190 nan 0.000 0.445 242 Y N 1.434 121.782 120.300 0.080 0.000 2.081 242 Y HA -0.328 4.266 4.550 0.075 0.000 0.280 242 Y C 2.416 178.376 175.900 0.101 0.000 1.163 242 Y CA 2.137 60.292 58.100 0.092 0.000 1.135 242 Y CB -0.599 37.917 38.460 0.095 0.000 0.970 242 Y HN 0.152 nan 8.280 nan 0.000 0.498 243 A N 0.328 123.318 122.820 0.285 0.000 1.933 243 A HA -0.119 4.246 4.320 0.074 0.000 0.218 243 A C 2.388 179.985 177.584 0.022 0.000 1.175 243 A CA 1.861 54.018 52.037 0.200 0.000 0.628 243 A CB -1.489 17.745 19.000 0.390 0.000 0.814 243 A HN 0.655 nan 8.150 nan 0.000 0.444 244 A N -0.571 122.285 122.820 0.061 0.000 1.873 244 A HA 0.010 4.374 4.320 0.074 0.000 0.215 244 A C 2.223 179.751 177.584 -0.093 0.000 1.186 244 A CA 1.804 53.807 52.037 -0.055 0.000 0.616 244 A CB -0.918 18.102 19.000 0.033 0.000 0.823 244 A HN 0.396 nan 8.150 nan 0.000 0.442 245 V N 0.090 119.942 119.914 -0.103 0.000 2.358 245 V HA -0.206 3.958 4.120 0.074 0.000 0.246 245 V C 2.532 178.495 176.094 -0.217 0.000 1.047 245 V CA 2.335 64.546 62.300 -0.149 0.000 1.035 245 V CB -0.638 31.105 31.823 -0.134 0.000 0.658 245 V HN 0.571 nan 8.190 nan 0.000 0.452 246 K N 1.132 121.331 120.400 -0.334 0.000 2.032 246 K HA -0.142 4.223 4.320 0.074 0.000 0.209 246 K C 2.101 178.595 176.600 -0.176 0.000 1.048 246 K CA 1.825 57.918 56.287 -0.324 0.000 0.927 246 K CB -0.774 31.449 32.500 -0.461 0.000 0.712 246 K HN 0.405 nan 8.250 nan 0.000 0.441 247 A N 0.330 123.065 122.820 -0.143 0.000 1.902 247 A HA -0.062 4.303 4.320 0.074 0.000 0.217 247 A C 2.355 179.878 177.584 -0.100 0.000 1.181 247 A CA 2.044 54.016 52.037 -0.108 0.000 0.623 247 A CB -1.059 17.869 19.000 -0.121 0.000 0.818 247 A HN 0.411 nan 8.150 nan 0.000 0.443 248 A N -0.458 122.297 122.820 -0.108 0.000 1.902 248 A HA -0.181 4.183 4.320 0.074 0.000 0.217 248 A C 2.263 179.788 177.584 -0.099 0.000 1.181 248 A CA 1.745 53.727 52.037 -0.093 0.000 0.623 248 A CB -0.498 18.446 19.000 -0.093 0.000 0.818 248 A HN 0.546 nan 8.150 nan 0.000 0.443 249 R N -0.402 120.027 120.500 -0.119 0.000 2.073 249 R HA -0.172 4.213 4.340 0.074 0.000 0.234 249 R C 2.278 178.526 176.300 -0.086 0.000 1.134 249 R CA 1.730 57.763 56.100 -0.112 0.000 0.952 249 R CB -0.294 29.927 30.300 -0.132 0.000 0.850 249 R HN 0.751 nan 8.270 nan 0.000 0.433 250 E N 0.395 120.546 120.200 -0.081 0.000 2.058 250 E HA -0.286 4.109 4.350 0.074 0.000 0.194 250 E C 2.131 178.701 176.600 -0.051 0.000 0.997 250 E CA 1.422 57.786 56.400 -0.059 0.000 0.801 250 E CB -0.094 29.574 29.700 -0.053 0.000 0.746 250 E HN 0.241 nan 8.360 nan 0.000 0.450 251 R N 0.147 120.615 120.500 -0.053 0.000 2.096 251 R HA -0.200 4.184 4.340 0.074 0.000 0.240 251 R C 2.273 178.548 176.300 -0.041 0.000 1.139 251 R CA 1.664 57.738 56.100 -0.043 0.000 0.952 251 R CB -0.404 29.871 30.300 -0.042 0.000 0.854 251 R HN 0.232 nan 8.270 nan 0.000 0.436 252 A N 1.445 124.234 122.820 -0.051 0.000 1.858 252 A HA -0.158 4.207 4.320 0.074 0.000 0.216 252 A C 2.191 179.748 177.584 -0.045 0.000 1.190 252 A CA 1.803 53.809 52.037 -0.052 0.000 0.617 252 A CB -0.711 18.243 19.000 -0.077 0.000 0.827 252 A HN 0.602 nan 8.150 nan 0.000 0.443 253 I N -3.653 116.889 120.570 -0.047 0.000 2.928 253 I HA 0.001 4.215 4.170 0.074 0.000 0.266 253 I C 0.905 177.004 176.117 -0.030 0.000 1.234 253 I CA 1.196 62.472 61.300 -0.039 0.000 1.483 253 I CB -0.273 37.703 38.000 -0.041 0.000 1.097 253 I HN 0.073 nan 8.210 nan 0.000 0.455 254 N N 1.680 120.363 118.700 -0.029 0.000 2.314 254 N HA 0.147 4.931 4.740 0.074 0.000 0.200 254 N C 1.191 176.689 175.510 -0.019 0.000 1.135 254 N CA 0.900 53.936 53.050 -0.022 0.000 0.835 254 N CB 0.942 39.416 38.487 -0.022 0.000 0.989 254 N HN 0.658 nan 8.380 nan 0.000 0.478 255 G N 1.211 110.000 108.800 -0.020 0.000 2.131 255 G HA2 -0.247 3.758 3.960 0.074 0.000 0.223 255 G HA3 -0.247 3.758 3.960 0.074 0.000 0.223 255 G C 0.499 175.392 174.900 -0.011 0.000 0.990 255 G CA -0.117 44.975 45.100 -0.014 0.000 0.671 255 G HN 0.420 nan 8.290 nan 0.000 0.521 256 E N 0.018 120.210 120.200 -0.015 0.000 2.474 256 E HA 0.427 4.821 4.350 0.074 0.000 0.195 256 E C 1.521 178.117 176.600 -0.007 0.000 1.039 256 E CA 0.374 56.767 56.400 -0.012 0.000 0.881 256 E CB 0.427 30.117 29.700 -0.017 0.000 0.970 256 E HN 1.500 nan 8.360 nan 0.000 0.486 257 G N 2.341 111.139 108.800 -0.005 0.000 2.698 257 G HA2 -0.195 3.810 3.960 0.074 0.000 0.225 257 G HA3 -0.195 3.810 3.960 0.074 0.000 0.225 257 G C -2.832 172.073 174.900 0.009 0.000 1.345 257 G CA -0.782 44.324 45.100 0.009 0.000 0.871 257 G HN -0.012 nan 8.290 nan 0.000 0.540 258 P HA 0.584 nan 4.420 nan 0.000 0.278 258 P C -0.459 176.885 177.300 0.073 0.000 1.266 258 P CA -0.024 63.116 63.100 0.067 0.000 0.807 258 P CB 1.508 33.341 31.700 0.223 0.000 1.094 259 T N 0.445 115.051 114.554 0.088 0.000 2.909 259 T HA 0.448 4.843 4.350 0.074 0.000 0.299 259 T C -0.819 173.977 174.700 0.159 0.000 1.073 259 T CA -0.361 61.790 62.100 0.086 0.000 0.999 259 T CB 1.130 70.010 68.868 0.021 0.000 1.098 259 T HN 0.244 nan 8.240 nan 0.000 0.477 260 L N 3.225 124.537 121.223 0.149 0.000 2.307 260 L HA 0.732 5.116 4.340 0.074 0.000 0.284 260 L C -1.365 175.594 176.870 0.148 0.000 1.023 260 L CA -0.478 54.470 54.840 0.179 0.000 0.810 260 L CB 0.600 42.749 42.059 0.151 0.000 1.231 260 L HN 0.637 nan 8.230 nan 0.000 0.423 261 I N 4.600 125.260 120.570 0.149 0.000 2.447 261 I HA 0.383 4.597 4.170 0.074 0.000 0.287 261 I C -0.625 175.578 176.117 0.144 0.000 1.023 261 I CA -0.509 60.864 61.300 0.122 0.000 1.083 261 I CB 1.913 39.956 38.000 0.073 0.000 1.245 261 I HN 0.611 nan 8.210 nan 0.000 0.434 262 E N 5.761 126.044 120.200 0.138 0.000 2.133 262 E HA 0.392 4.787 4.350 0.074 0.000 0.274 262 E C -0.852 175.825 176.600 0.129 0.000 0.930 262 E CA -0.515 55.960 56.400 0.125 0.000 0.770 262 E CB 1.440 31.196 29.700 0.094 0.000 1.104 262 E HN 0.639 nan 8.360 nan 0.000 0.403 263 T N 2.205 116.833 114.554 0.124 0.000 2.829 263 T HA 0.426 4.820 4.350 0.074 0.000 0.282 263 T C 0.151 174.924 174.700 0.121 0.000 0.990 263 T CA -0.866 61.313 62.100 0.132 0.000 1.028 263 T CB 0.683 69.632 68.868 0.134 0.000 0.951 263 T HN 0.396 nan 8.240 nan 0.000 0.460 264 L N 4.294 125.611 121.223 0.156 0.000 2.288 264 L HA 0.453 4.837 4.340 0.074 0.000 0.283 264 L C 0.721 177.742 176.870 0.251 0.000 1.072 264 L CA -0.889 54.068 54.840 0.195 0.000 0.862 264 L CB -0.362 41.858 42.059 0.268 0.000 1.245 264 L HN 0.975 nan 8.230 nan 0.000 0.432 265 C N 0.958 120.326 119.300 0.114 0.000 3.459 265 C HA 0.785 5.289 4.460 0.074 0.000 0.358 265 C C -0.603 174.325 174.990 -0.104 0.000 2.992 265 C CA -1.117 57.969 59.018 0.114 0.000 1.568 265 C CB 1.824 29.603 27.740 0.065 0.000 3.388 265 C HN 0.578 nan 8.230 nan 0.000 0.515 266 F N 0.748 120.519 119.950 -0.298 0.000 2.672 266 F HA 0.577 5.148 4.527 0.074 0.000 0.311 266 F C -0.903 174.685 175.800 -0.353 0.000 1.113 266 F CA -0.554 57.189 58.000 -0.428 0.000 0.996 266 F CB 1.332 40.042 39.000 -0.484 0.000 1.286 266 F HN 0.869 nan 8.300 nan 0.000 0.441 267 R N 3.933 124.084 120.500 -0.580 0.000 2.265 267 R HA 0.410 4.795 4.340 0.074 0.000 0.328 267 R C -0.726 175.468 176.300 -0.178 0.000 0.969 267 R CA -0.532 55.368 56.100 -0.333 0.000 0.832 267 R CB 0.631 30.799 30.300 -0.219 0.000 1.139 267 R HN 0.609 nan 8.270 nan 0.000 0.457 268 Y N 1.960 122.345 120.300 0.142 0.000 2.352 268 Y HA 0.061 4.655 4.550 0.074 0.000 0.292 268 Y C 1.634 177.583 175.900 0.081 0.000 1.136 268 Y CA 0.949 59.171 58.100 0.204 0.000 1.227 268 Y CB -0.362 38.215 38.460 0.196 0.000 0.991 268 Y HN 0.839 nan 8.280 nan 0.000 0.545 269 G N 0.001 108.901 108.800 0.166 0.000 2.557 269 G HA2 0.429 4.433 3.960 0.074 0.000 0.302 269 G HA3 0.429 4.433 3.960 0.074 0.000 0.302 269 G C -2.475 172.435 174.900 0.016 0.000 1.311 269 G CA -1.395 43.756 45.100 0.086 0.000 1.030 269 G HN -0.148 nan 8.290 nan 0.000 0.509 270 P HA 0.049 nan 4.420 nan 0.000 0.273 270 P C 0.237 177.554 177.300 0.029 0.000 1.250 270 P CA -0.085 63.030 63.100 0.025 0.000 0.793 270 P CB 0.963 32.677 31.700 0.024 0.000 1.011 271 H N 0.384 119.450 119.070 -0.006 0.000 2.289 271 H HA -0.103 4.498 4.556 0.074 0.000 0.296 271 H C 0.698 175.979 175.328 -0.079 0.000 1.091 271 H CA 2.513 58.546 56.048 -0.025 0.000 1.274 271 H CB -0.333 29.420 29.762 -0.016 0.000 1.364 271 H HN 0.587 nan 8.280 nan 0.000 0.490 272 T N -4.407 109.974 114.554 -0.289 0.000 2.754 272 T HA 0.291 4.686 4.350 0.074 0.000 0.296 272 T C 0.542 175.140 174.700 -0.170 0.000 1.205 272 T CA -0.697 61.168 62.100 -0.391 0.000 1.009 272 T CB 1.008 69.571 68.868 -0.508 0.000 1.368 272 T HN 0.070 nan 8.240 nan 0.000 0.509 273 M N 0.866 120.371 119.600 -0.159 0.000 2.563 273 M HA 0.245 4.769 4.480 0.074 0.000 0.231 273 M C 1.323 177.607 176.300 -0.027 0.000 1.136 273 M CA 0.188 55.458 55.300 -0.051 0.000 1.026 273 M CB -0.907 31.687 32.600 -0.009 0.000 1.597 273 M HN 0.667 nan 8.290 nan 0.000 0.495 274 S N -0.027 115.658 115.700 -0.025 0.000 2.634 274 S HA 0.413 4.927 4.470 0.074 0.000 0.221 274 S C 1.485 176.098 174.600 0.022 0.000 0.952 274 S CA 0.546 58.752 58.200 0.010 0.000 0.930 274 S CB 0.191 63.413 63.200 0.037 0.000 0.780 274 S HN 0.699 nan 8.310 nan 0.000 0.498 275 G N 1.349 110.163 108.800 0.023 0.000 2.672 275 G HA2 -0.149 3.855 3.960 0.074 0.000 0.197 275 G HA3 -0.149 3.855 3.960 0.074 0.000 0.197 275 G C -0.309 174.618 174.900 0.045 0.000 0.995 275 G CA -0.529 44.588 45.100 0.029 0.000 0.754 275 G HN 0.453 nan 8.290 nan 0.000 0.505 276 D N 1.216 121.657 120.400 0.067 0.000 2.506 276 D HA 0.406 5.091 4.640 0.074 0.000 0.234 276 D C -0.482 175.870 176.300 0.086 0.000 1.143 276 D CA 0.737 54.802 54.000 0.109 0.000 0.871 276 D CB 0.756 41.655 40.800 0.164 0.000 1.190 276 D HN 0.114 nan 8.370 nan 0.000 0.459 277 D N 3.143 123.608 120.400 0.108 0.000 2.336 277 D HA 0.275 4.959 4.640 0.074 0.000 0.248 277 D C -2.245 173.988 176.300 -0.111 0.000 1.326 277 D CA -1.955 52.053 54.000 0.013 0.000 0.973 277 D CB 1.671 42.476 40.800 0.008 0.000 1.255 277 D HN 0.080 nan 8.370 nan 0.000 0.558 278 P HA -0.113 nan 4.420 nan 0.000 0.222 278 P C 1.252 178.113 177.300 -0.732 0.000 1.142 278 P CA 1.255 63.818 63.100 -0.896 0.000 0.788 278 P CB 0.121 31.507 31.700 -0.523 0.000 0.767 279 T N -3.789 110.560 114.554 -0.341 0.000 3.072 279 T HA -0.032 4.362 4.350 0.074 0.000 0.266 279 T C 1.688 176.290 174.700 -0.163 0.000 1.127 279 T CA 0.597 62.571 62.100 -0.209 0.000 1.107 279 T CB -0.499 68.305 68.868 -0.107 0.000 0.910 279 T HN 0.140 nan 8.240 nan 0.000 0.513 280 R N -0.040 120.365 120.500 -0.159 0.000 2.240 280 R HA 0.113 4.497 4.340 0.074 0.000 0.203 280 R C 1.129 177.472 176.300 0.071 0.000 1.011 280 R CA 1.074 57.173 56.100 -0.001 0.000 1.007 280 R CB -0.058 30.305 30.300 0.104 0.000 0.911 280 R HN 0.830 nan 8.270 nan 0.000 0.468 281 Y N -1.456 118.810 120.300 -0.057 0.000 2.729 281 Y HA 0.364 4.958 4.550 0.074 0.000 0.266 281 Y C -0.214 175.667 175.900 -0.031 0.000 1.064 281 Y CA -1.121 56.957 58.100 -0.035 0.000 1.251 281 Y CB 0.266 38.697 38.460 -0.050 0.000 1.379 281 Y HN -0.220 nan 8.280 nan 0.000 0.569 282 R N 0.653 120.976 120.500 -0.295 0.000 2.739 282 R HA 0.730 5.115 4.340 0.074 0.000 0.271 282 R C -0.954 175.304 176.300 -0.069 0.000 1.010 282 R CA -0.386 55.647 56.100 -0.111 0.000 0.897 282 R CB 1.472 31.604 30.300 -0.281 0.000 1.236 282 R HN 0.131 nan 8.270 nan 0.000 0.466 283 S N 0.594 116.326 115.700 0.053 0.000 2.652 283 S HA 0.258 4.772 4.470 0.074 0.000 0.270 283 S C 0.541 175.175 174.600 0.056 0.000 1.243 283 S CA -0.959 57.269 58.200 0.047 0.000 0.999 283 S CB 1.511 64.757 63.200 0.075 0.000 0.973 283 S HN 0.675 nan 8.310 nan 0.000 0.544 284 K N 1.127 121.548 120.400 0.035 0.000 2.148 284 K HA -0.065 4.300 4.320 0.074 0.000 0.204 284 K C 1.749 178.382 176.600 0.056 0.000 1.050 284 K CA 1.336 57.646 56.287 0.038 0.000 0.942 284 K CB -0.395 32.114 32.500 0.016 0.000 0.724 284 K HN 0.715 nan 8.250 nan 0.000 0.446 285 E N 1.183 121.419 120.200 0.059 0.000 2.072 285 E HA -0.159 4.235 4.350 0.074 0.000 0.191 285 E C 1.889 178.542 176.600 0.088 0.000 0.985 285 E CA 0.560 56.994 56.400 0.057 0.000 0.801 285 E CB -0.251 29.480 29.700 0.051 0.000 0.750 285 E HN 0.054 nan 8.360 nan 0.000 0.452 286 L N 1.389 122.700 121.223 0.146 0.000 2.017 286 L HA -0.206 4.178 4.340 0.074 0.000 0.208 286 L C 1.812 178.802 176.870 0.200 0.000 1.073 286 L CA 1.880 56.862 54.840 0.238 0.000 0.745 286 L CB -0.225 42.045 42.059 0.352 0.000 0.894 286 L HN 0.082 nan 8.230 nan 0.000 0.432 287 E N -0.622 119.691 120.200 0.189 0.000 2.077 287 E HA -0.209 4.186 4.350 0.074 0.000 0.193 287 E C 1.880 178.522 176.600 0.071 0.000 0.989 287 E CA 1.284 57.793 56.400 0.181 0.000 0.800 287 E CB -0.234 29.593 29.700 0.213 0.000 0.746 287 E HN 0.551 nan 8.360 nan 0.000 0.452 288 N N 1.130 119.854 118.700 0.040 0.000 2.120 288 N HA -0.204 4.580 4.740 0.074 0.000 0.188 288 N C 1.715 177.209 175.510 -0.027 0.000 1.024 288 N CA 1.082 54.127 53.050 -0.007 0.000 0.852 288 N CB -0.349 38.134 38.487 -0.007 0.000 1.003 288 N HN 0.333 nan 8.380 nan 0.000 0.424 289 E N -0.315 119.871 120.200 -0.024 0.000 2.085 289 E HA -0.190 4.204 4.350 0.074 0.000 0.194 289 E C 1.238 177.704 176.600 -0.222 0.000 0.994 289 E CA 1.150 57.481 56.400 -0.114 0.000 0.801 289 E CB -0.191 29.450 29.700 -0.098 0.000 0.743 289 E HN 0.419 nan 8.360 nan 0.000 0.453 290 W N 0.126 121.268 121.300 -0.264 0.000 2.658 290 W HA 0.270 4.974 4.660 0.073 0.000 0.263 290 W C 2.415 178.949 176.519 0.025 0.000 1.274 290 W CA 0.601 57.780 57.345 -0.277 0.000 1.343 290 W CB -0.014 28.854 29.460 -0.986 0.000 1.106 290 W HN 0.190 nan 8.180 nan 0.000 0.615 291 A N 0.629 123.524 122.820 0.124 0.000 1.978 291 A HA -0.235 4.130 4.320 0.074 0.000 0.220 291 A C 1.795 179.380 177.584 0.001 0.000 1.170 291 A CA 1.759 53.758 52.037 -0.064 0.000 0.636 291 A CB -0.483 18.406 19.000 -0.186 0.000 0.810 291 A HN 0.280 nan 8.150 nan 0.000 0.448 292 K N -0.419 119.970 120.400 -0.017 0.000 2.366 292 K HA 0.024 4.389 4.320 0.074 0.000 0.198 292 K C 1.413 178.007 176.600 -0.010 0.000 1.044 292 K CA 0.942 57.212 56.287 -0.028 0.000 0.973 292 K CB 0.055 32.516 32.500 -0.065 0.000 0.767 292 K HN 0.413 nan 8.250 nan 0.000 0.475 293 K N 0.949 121.356 120.400 0.012 0.000 2.404 293 K HA -0.003 4.361 4.320 0.074 0.000 0.194 293 K C -0.163 176.522 176.600 0.141 0.000 1.023 293 K CA -0.129 56.171 56.287 0.022 0.000 1.094 293 K CB 0.195 32.646 32.500 -0.081 0.000 0.841 293 K HN 0.070 nan 8.250 nan 0.000 0.523 294 D N 2.431 122.959 120.400 0.214 0.000 2.923 294 D HA -0.092 4.592 4.640 0.074 0.000 0.220 294 D C -1.394 175.006 176.300 0.167 0.000 1.099 294 D CA -1.007 53.154 54.000 0.267 0.000 0.807 294 D CB 1.004 41.939 40.800 0.225 0.000 1.155 294 D HN 0.026 nan 8.370 nan 0.000 0.524 295 P HA -0.153 nan 4.420 nan 0.000 0.218 295 P C 1.890 179.243 177.300 0.088 0.000 1.148 295 P CA 0.844 63.994 63.100 0.084 0.000 0.822 295 P CB 0.219 31.941 31.700 0.036 0.000 0.784 296 L N -1.016 120.267 121.223 0.101 0.000 2.093 296 L HA -0.112 4.272 4.340 0.074 0.000 0.208 296 L C 2.685 179.614 176.870 0.099 0.000 1.085 296 L CA 1.065 55.960 54.840 0.092 0.000 0.755 296 L CB -0.977 41.142 42.059 0.099 0.000 0.904 296 L HN -0.149 nan 8.230 nan 0.000 0.435 297 V N 0.791 120.765 119.914 0.099 0.000 2.261 297 V HA -0.299 3.865 4.120 0.074 0.000 0.246 297 V C 2.710 178.852 176.094 0.080 0.000 1.047 297 V CA 2.389 64.737 62.300 0.081 0.000 1.015 297 V CB -0.759 31.104 31.823 0.067 0.000 0.642 297 V HN 0.597 nan 8.190 nan 0.000 0.446 298 R N -0.556 119.998 120.500 0.091 0.000 2.090 298 R HA -0.142 4.243 4.340 0.074 0.000 0.228 298 R C 2.261 178.645 176.300 0.139 0.000 1.110 298 R CA 1.880 58.035 56.100 0.091 0.000 0.973 298 R CB -0.771 29.569 30.300 0.067 0.000 0.869 298 R HN 0.401 nan 8.270 nan 0.000 0.440 299 F N 2.155 122.095 119.950 -0.017 0.000 2.259 299 F HA 0.074 4.646 4.527 0.074 0.000 0.298 299 F C 2.696 178.480 175.800 -0.026 0.000 1.088 299 F CA 0.957 58.946 58.000 -0.018 0.000 1.358 299 F CB -0.147 38.787 39.000 -0.110 0.000 1.040 299 F HN -0.089 nan 8.300 nan 0.000 0.505 300 R N 0.560 121.047 120.500 -0.022 0.000 2.073 300 R HA -0.175 4.209 4.340 0.074 0.000 0.234 300 R C 2.200 178.476 176.300 -0.039 0.000 1.134 300 R CA 1.825 57.863 56.100 -0.103 0.000 0.952 300 R CB -0.165 30.144 30.300 0.015 0.000 0.850 300 R HN 0.214 nan 8.270 nan 0.000 0.433 301 K N -0.440 119.969 120.400 0.015 0.000 2.057 301 K HA -0.177 4.187 4.320 0.074 0.000 0.207 301 K C 1.937 178.539 176.600 0.003 0.000 1.049 301 K CA 1.563 57.864 56.287 0.023 0.000 0.931 301 K CB -0.340 32.186 32.500 0.043 0.000 0.714 301 K HN 0.144 nan 8.250 nan 0.000 0.440 302 F N 1.990 121.840 119.950 -0.166 0.000 2.095 302 F HA -0.174 4.398 4.527 0.075 0.000 0.298 302 F C 1.699 177.338 175.800 -0.268 0.000 1.104 302 F CA 1.382 59.249 58.000 -0.222 0.000 1.232 302 F CB -0.191 38.630 39.000 -0.298 0.000 0.987 302 F HN -0.110 nan 8.300 nan 0.000 0.475 303 L N -0.156 120.785 121.223 -0.471 0.000 2.072 303 L HA -0.154 4.230 4.340 0.074 0.000 0.205 303 L C 2.397 179.129 176.870 -0.231 0.000 1.079 303 L CA 1.562 56.116 54.840 -0.478 0.000 0.752 303 L CB -0.879 40.947 42.059 -0.387 0.000 0.906 303 L HN 0.153 nan 8.230 nan 0.000 0.436 304 E N 0.512 120.656 120.200 -0.094 0.000 2.058 304 E HA -0.238 4.157 4.350 0.074 0.000 0.194 304 E C 2.235 178.786 176.600 -0.082 0.000 0.997 304 E CA 1.330 57.717 56.400 -0.022 0.000 0.801 304 E CB -0.200 29.517 29.700 0.030 0.000 0.746 304 E HN 0.480 nan 8.360 nan 0.000 0.450 305 A N 0.937 123.683 122.820 -0.124 0.000 2.070 305 A HA -0.172 4.193 4.320 0.074 0.000 0.220 305 A C 1.757 179.241 177.584 -0.167 0.000 1.159 305 A CA 1.234 53.197 52.037 -0.122 0.000 0.656 305 A CB -0.136 18.799 19.000 -0.107 0.000 0.800 305 A HN 0.029 nan 8.150 nan 0.000 0.453 306 K N -1.560 118.686 120.400 -0.257 0.000 2.374 306 K HA 0.267 4.631 4.320 0.074 0.000 0.196 306 K C 0.891 177.401 176.600 -0.149 0.000 1.023 306 K CA 0.460 56.600 56.287 -0.245 0.000 1.103 306 K CB 0.147 32.407 32.500 -0.400 0.000 0.848 306 K HN 0.578 nan 8.250 nan 0.000 0.528 307 G N 1.454 110.189 108.800 -0.109 0.000 2.176 307 G HA2 -0.247 3.758 3.960 0.074 0.000 0.252 307 G HA3 -0.247 3.758 3.960 0.074 0.000 0.252 307 G C 0.330 175.209 174.900 -0.035 0.000 1.024 307 G CA -0.002 45.063 45.100 -0.059 0.000 0.755 307 G HN 0.297 nan 8.290 nan 0.000 0.507 308 L N -1.368 119.841 121.223 -0.023 0.000 2.808 308 L HA 0.441 4.826 4.340 0.074 0.000 0.246 308 L C 0.642 177.635 176.870 0.206 0.000 1.153 308 L CA -0.439 54.422 54.840 0.035 0.000 0.956 308 L CB 0.368 42.408 42.059 -0.032 0.000 1.270 308 L HN 0.424 nan 8.230 nan 0.000 0.528 309 W N 0.575 121.823 121.300 -0.087 0.000 3.372 309 W HA 0.460 5.165 4.660 0.075 0.000 0.315 309 W C -1.091 175.404 176.519 -0.039 0.000 1.223 309 W CA -0.508 56.804 57.345 -0.054 0.000 1.202 309 W CB 2.274 31.696 29.460 -0.063 0.000 1.367 309 W HN -0.099 nan 8.180 nan 0.000 0.531 310 S N 0.925 116.267 115.700 -0.597 0.000 2.618 310 S HA 0.258 4.772 4.470 0.074 0.000 0.277 310 S C 0.557 174.856 174.600 -0.501 0.000 1.138 310 S CA -0.486 57.486 58.200 -0.379 0.000 0.844 310 S CB 1.995 65.042 63.200 -0.255 0.000 1.127 310 S HN 0.661 nan 8.310 nan 0.000 0.474 311 E N 0.205 120.271 120.200 -0.224 0.000 2.153 311 E HA -0.132 4.262 4.350 0.074 0.000 0.194 311 E C 1.793 178.283 176.600 -0.183 0.000 0.988 311 E CA 1.446 57.759 56.400 -0.144 0.000 0.811 311 E CB -0.836 28.833 29.700 -0.053 0.000 0.746 311 E HN 0.828 nan 8.360 nan 0.000 0.466 312 E N 2.227 122.309 120.200 -0.197 0.000 2.051 312 E HA -0.233 4.161 4.350 0.074 0.000 0.192 312 E C 1.805 178.266 176.600 -0.232 0.000 0.991 312 E CA 1.490 57.790 56.400 -0.168 0.000 0.799 312 E CB -0.856 28.763 29.700 -0.134 0.000 0.748 312 E HN 0.603 nan 8.360 nan 0.000 0.449 313 E N -0.388 119.570 120.200 -0.402 0.000 2.085 313 E HA -0.193 4.202 4.350 0.074 0.000 0.194 313 E C 2.277 178.586 176.600 -0.485 0.000 0.994 313 E CA 1.326 57.413 56.400 -0.521 0.000 0.801 313 E CB -0.065 29.119 29.700 -0.861 0.000 0.743 313 E HN 0.713 nan 8.360 nan 0.000 0.453 314 E N 0.509 120.395 120.200 -0.523 0.000 2.072 314 E HA -0.189 4.206 4.350 0.074 0.000 0.191 314 E C 1.741 178.370 176.600 0.048 0.000 0.985 314 E CA 1.139 57.536 56.400 -0.006 0.000 0.801 314 E CB 0.147 29.981 29.700 0.223 0.000 0.750 314 E HN 0.143 nan 8.360 nan 0.000 0.452 315 N N 0.971 119.657 118.700 -0.023 0.000 2.223 315 N HA -0.128 4.656 4.740 0.074 0.000 0.185 315 N C 1.396 176.909 175.510 0.004 0.000 1.016 315 N CA 0.932 53.983 53.050 0.001 0.000 0.863 315 N CB -0.463 38.013 38.487 -0.018 0.000 0.983 315 N HN 0.207 nan 8.380 nan 0.000 0.429 316 N N 0.729 119.417 118.700 -0.020 0.000 2.084 316 N HA -0.083 4.701 4.740 0.074 0.000 0.190 316 N C 1.898 177.441 175.510 0.057 0.000 1.030 316 N CA 0.623 53.676 53.050 0.004 0.000 0.849 316 N CB -0.638 37.838 38.487 -0.019 0.000 1.012 316 N HN 0.037 nan 8.380 nan 0.000 0.423 317 V N 1.638 121.612 119.914 0.099 0.000 2.295 317 V HA -0.179 3.986 4.120 0.074 0.000 0.246 317 V C 2.270 178.436 176.094 0.119 0.000 1.049 317 V CA 1.221 63.633 62.300 0.185 0.000 1.024 317 V CB -0.478 31.529 31.823 0.306 0.000 0.648 317 V HN 0.216 nan 8.190 nan 0.000 0.447 318 I N -0.306 120.317 120.570 0.089 0.000 2.163 318 I HA -0.220 3.995 4.170 0.074 0.000 0.243 318 I C 2.674 178.786 176.117 -0.009 0.000 1.085 318 I CA 1.433 62.753 61.300 0.033 0.000 1.347 318 I CB -0.373 37.657 38.000 0.049 0.000 1.044 318 I HN 0.278 nan 8.210 nan 0.000 0.408 319 E N 0.289 120.495 120.200 0.009 0.000 2.106 319 E HA -0.253 4.142 4.350 0.074 0.000 0.192 319 E C 1.982 178.581 176.600 -0.002 0.000 0.984 319 E CA 0.956 57.356 56.400 0.000 0.000 0.806 319 E CB -0.330 29.375 29.700 0.007 0.000 0.750 319 E HN 0.519 nan 8.360 nan 0.000 0.458 320 Q N 0.146 119.959 119.800 0.023 0.000 2.061 320 Q HA -0.174 4.211 4.340 0.074 0.000 0.204 320 Q C 2.015 177.999 176.000 -0.027 0.000 0.984 320 Q CA 1.803 57.637 55.803 0.051 0.000 0.846 320 Q CB -0.091 28.731 28.738 0.139 0.000 0.902 320 Q HN 0.225 nan 8.270 nan 0.000 0.421 321 A N 1.104 123.798 122.820 -0.211 0.000 1.877 321 A HA -0.217 4.147 4.320 0.074 0.000 0.216 321 A C 1.977 179.395 177.584 -0.276 0.000 1.186 321 A CA 1.783 53.449 52.037 -0.618 0.000 0.620 321 A CB -0.439 18.016 19.000 -0.907 0.000 0.822 321 A HN 0.360 nan 8.150 nan 0.000 0.443 322 K N -0.630 119.682 120.400 -0.146 0.000 2.063 322 K HA -0.169 4.195 4.320 0.074 0.000 0.208 322 K C 2.134 178.716 176.600 -0.030 0.000 1.048 322 K CA 1.333 57.579 56.287 -0.068 0.000 0.928 322 K CB -0.138 32.338 32.500 -0.041 0.000 0.713 322 K HN 0.515 nan 8.250 nan 0.000 0.442 323 E N 1.495 121.684 120.200 -0.018 0.000 2.072 323 E HA -0.196 4.199 4.350 0.074 0.000 0.191 323 E C 1.662 178.277 176.600 0.024 0.000 0.985 323 E CA 1.333 57.737 56.400 0.008 0.000 0.801 323 E CB 0.193 29.903 29.700 0.016 0.000 0.750 323 E HN 0.334 nan 8.360 nan 0.000 0.452 324 E N 0.054 120.271 120.200 0.028 0.000 2.107 324 E HA -0.102 4.293 4.350 0.074 0.000 0.191 324 E C 2.276 178.917 176.600 0.069 0.000 0.982 324 E CA 0.682 57.118 56.400 0.061 0.000 0.809 324 E CB -0.002 29.775 29.700 0.128 0.000 0.756 324 E HN 0.279 nan 8.360 nan 0.000 0.459 325 I N 1.183 121.791 120.570 0.064 0.000 2.226 325 I HA -0.283 3.931 4.170 0.074 0.000 0.245 325 I C 2.475 178.709 176.117 0.196 0.000 1.100 325 I CA 1.118 62.524 61.300 0.177 0.000 1.374 325 I CB -0.096 37.991 38.000 0.145 0.000 1.057 325 I HN -0.012 nan 8.210 nan 0.000 0.413 326 K N 0.891 121.344 120.400 0.089 0.000 2.057 326 K HA -0.234 4.131 4.320 0.074 0.000 0.207 326 K C 2.132 178.772 176.600 0.067 0.000 1.049 326 K CA 1.471 57.794 56.287 0.059 0.000 0.931 326 K CB -0.046 32.468 32.500 0.023 0.000 0.714 326 K HN 0.017 nan 8.250 nan 0.000 0.440 327 E N 0.375 120.611 120.200 0.061 0.000 2.110 327 E HA -0.106 4.288 4.350 0.074 0.000 0.193 327 E C 1.845 178.488 176.600 0.071 0.000 0.988 327 E CA 1.313 57.739 56.400 0.043 0.000 0.804 327 E CB -0.381 29.332 29.700 0.022 0.000 0.745 327 E HN 0.442 nan 8.360 nan 0.000 0.458 328 A N 0.517 123.419 122.820 0.137 0.000 1.898 328 A HA -0.146 4.218 4.320 0.074 0.000 0.216 328 A C 2.304 180.104 177.584 0.359 0.000 1.181 328 A CA 1.297 53.459 52.037 0.208 0.000 0.620 328 A CB -0.572 18.481 19.000 0.088 0.000 0.819 328 A HN 0.284 nan 8.150 nan 0.000 0.442 329 I N -0.242 120.554 120.570 0.376 0.000 2.315 329 I HA -0.184 4.030 4.170 0.074 0.000 0.248 329 I C 2.247 178.426 176.117 0.103 0.000 1.117 329 I CA 1.855 63.277 61.300 0.204 0.000 1.404 329 I CB -0.227 37.760 38.000 -0.022 0.000 1.071 329 I HN 0.383 nan 8.210 nan 0.000 0.419 330 K N 0.437 120.881 120.400 0.073 0.000 2.002 330 K HA -0.276 4.088 4.320 0.074 0.000 0.209 330 K C 2.339 178.949 176.600 0.015 0.000 1.048 330 K CA 1.841 58.144 56.287 0.028 0.000 0.930 330 K CB -0.212 32.294 32.500 0.009 0.000 0.714 330 K HN 0.186 nan 8.250 nan 0.000 0.438 331 K N -0.057 120.344 120.400 0.002 0.000 2.097 331 K HA -0.136 4.228 4.320 0.074 0.000 0.206 331 K C 1.955 178.569 176.600 0.024 0.000 1.049 331 K CA 1.204 57.435 56.287 -0.093 0.000 0.933 331 K CB -0.176 32.137 32.500 -0.312 0.000 0.717 331 K HN 0.270 nan 8.250 nan 0.000 0.442 332 A N 1.606 124.534 122.820 0.180 0.000 1.883 332 A HA -0.229 4.135 4.320 0.074 0.000 0.217 332 A C 1.695 179.323 177.584 0.073 0.000 1.186 332 A CA 2.171 54.324 52.037 0.193 0.000 0.624 332 A CB -0.683 18.453 19.000 0.227 0.000 0.822 332 A HN 0.362 nan 8.150 nan 0.000 0.444 333 D N -0.393 120.038 120.400 0.050 0.000 2.178 333 D HA -0.108 4.576 4.640 0.074 0.000 0.201 333 D C 1.723 178.030 176.300 0.012 0.000 0.980 333 D CA 1.284 55.298 54.000 0.023 0.000 0.842 333 D CB -0.300 40.507 40.800 0.012 0.000 0.948 333 D HN 0.679 nan 8.370 nan 0.000 0.472 334 E N -0.207 119.993 120.200 -0.000 0.000 2.481 334 E HA 0.012 4.407 4.350 0.074 0.000 0.195 334 E C 0.100 176.688 176.600 -0.020 0.000 1.047 334 E CA 0.140 56.531 56.400 -0.016 0.000 0.867 334 E CB 0.259 29.936 29.700 -0.038 0.000 0.858 334 E HN 0.070 nan 8.360 nan 0.000 0.513 335 T N 3.571 118.112 114.554 -0.021 0.000 2.853 335 T HA 0.095 4.489 4.350 0.074 0.000 0.298 335 T C -2.250 172.449 174.700 -0.002 0.000 0.978 335 T CA -1.100 60.966 62.100 -0.057 0.000 1.152 335 T CB 0.592 69.359 68.868 -0.167 0.000 0.914 335 T HN -0.046 nan 8.240 nan 0.000 0.539 336 P HA 0.131 nan 4.420 nan 0.000 0.268 336 P C 0.072 177.485 177.300 0.188 0.000 1.205 336 P CA -0.302 62.848 63.100 0.084 0.000 0.771 336 P CB 0.456 32.199 31.700 0.071 0.000 0.858 337 K N 2.227 122.712 120.400 0.142 0.000 2.469 337 K HA -0.010 4.354 4.320 0.074 0.000 0.274 337 K C 0.383 177.051 176.600 0.113 0.000 0.983 337 K CA 0.249 56.617 56.287 0.135 0.000 0.974 337 K CB 0.146 32.692 32.500 0.077 0.000 0.913 337 K HN 0.475 nan 8.250 nan 0.000 0.493 338 Q N 2.064 121.874 119.800 0.016 0.000 2.352 338 Q HA 0.095 4.479 4.340 0.074 0.000 0.260 338 Q C -0.628 175.395 176.000 0.038 0.000 0.976 338 Q CA 0.323 56.147 55.803 0.035 0.000 0.881 338 Q CB 0.872 29.571 28.738 -0.065 0.000 1.235 338 Q HN 0.264 nan 8.270 nan 0.000 0.419 339 K N 0.870 121.298 120.400 0.047 0.000 2.156 339 K HA 0.244 4.608 4.320 0.074 0.000 0.250 339 K C 0.559 177.119 176.600 -0.067 0.000 0.955 339 K CA -0.628 55.657 56.287 -0.003 0.000 0.855 339 K CB 1.583 34.085 32.500 0.003 0.000 1.101 339 K HN 0.269 nan 8.250 nan 0.000 0.434 340 V N 1.220 121.063 119.914 -0.118 0.000 2.392 340 V HA -0.279 3.885 4.120 0.074 0.000 0.249 340 V C 2.292 178.241 176.094 -0.242 0.000 1.059 340 V CA 2.560 64.704 62.300 -0.260 0.000 1.051 340 V CB -0.940 30.549 31.823 -0.557 0.000 0.658 340 V HN 1.070 nan 8.190 nan 0.000 0.455 341 T N -2.218 112.211 114.554 -0.209 0.000 2.759 341 T HA -0.243 4.152 4.350 0.074 0.000 0.269 341 T C 1.528 176.189 174.700 -0.065 0.000 1.042 341 T CA 1.608 63.556 62.100 -0.255 0.000 1.140 341 T CB -0.487 68.108 68.868 -0.455 0.000 0.864 341 T HN 0.455 nan 8.240 nan 0.000 0.455 342 D N 1.860 122.210 120.400 -0.085 0.000 2.104 342 D HA -0.042 4.643 4.640 0.074 0.000 0.194 342 D C 2.205 178.342 176.300 -0.272 0.000 0.994 342 D CA 1.061 54.964 54.000 -0.162 0.000 0.830 342 D CB -0.433 40.268 40.800 -0.164 0.000 0.959 342 D HN 0.391 nan 8.370 nan 0.000 0.452 343 L N 0.439 121.525 121.223 -0.228 0.000 2.083 343 L HA -0.106 4.278 4.340 0.074 0.000 0.209 343 L C 2.611 179.401 176.870 -0.135 0.000 1.083 343 L CA 0.602 55.315 54.840 -0.211 0.000 0.752 343 L CB -0.361 41.604 42.059 -0.157 0.000 0.899 343 L HN -0.003 nan 8.230 nan 0.000 0.433 344 I N -0.625 119.899 120.570 -0.077 0.000 2.226 344 I HA -0.275 3.939 4.170 0.074 0.000 0.245 344 I C 2.596 178.752 176.117 0.066 0.000 1.100 344 I CA 1.201 62.518 61.300 0.028 0.000 1.374 344 I CB -0.258 37.811 38.000 0.114 0.000 1.057 344 I HN 0.145 nan 8.210 nan 0.000 0.413 345 S N 0.897 116.635 115.700 0.063 0.000 2.423 345 S HA -0.061 4.453 4.470 0.074 0.000 0.231 345 S C 1.788 176.372 174.600 -0.027 0.000 1.014 345 S CA 1.143 59.364 58.200 0.035 0.000 0.965 345 S CB -0.301 62.927 63.200 0.046 0.000 0.785 345 S HN 0.552 nan 8.310 nan 0.000 0.495 346 I N -2.580 117.931 120.570 -0.099 0.000 3.812 346 I HA 0.172 4.387 4.170 0.074 0.000 0.320 346 I C 1.575 177.628 176.117 -0.106 0.000 1.276 346 I CA 0.173 61.406 61.300 -0.113 0.000 1.164 346 I CB -0.191 37.688 38.000 -0.202 0.000 1.009 346 I HN 0.116 nan 8.210 nan 0.000 0.431 347 M N 1.267 120.817 119.600 -0.083 0.000 2.156 347 M HA 0.199 4.724 4.480 0.074 0.000 0.264 347 M C 0.113 176.149 176.300 -0.440 0.000 1.067 347 M CA 1.368 56.547 55.300 -0.200 0.000 1.131 347 M CB -0.515 32.060 32.600 -0.042 0.000 1.368 347 M HN 0.238 nan 8.290 nan 0.000 0.416 348 F N -1.409 118.529 119.950 -0.021 0.000 2.631 348 F HA 0.199 4.770 4.527 0.074 0.000 0.308 348 F C 1.275 177.063 175.800 -0.020 0.000 1.097 348 F CA -0.984 57.008 58.000 -0.015 0.000 0.952 348 F CB 1.133 40.126 39.000 -0.011 0.000 1.307 348 F HN -0.030 nan 8.300 nan 0.000 0.450 349 E N 1.203 121.520 120.200 0.195 0.000 2.038 349 E HA -0.120 4.274 4.350 0.074 0.000 0.195 349 E C 0.406 177.056 176.600 0.082 0.000 1.000 349 E CA 1.758 58.220 56.400 0.104 0.000 0.803 349 E CB 0.190 29.938 29.700 0.080 0.000 0.750 349 E HN 0.679 nan 8.360 nan 0.000 0.448 350 E N 0.484 120.738 120.200 0.089 0.000 2.176 350 E HA 0.434 4.829 4.350 0.074 0.000 0.267 350 E C -0.725 175.858 176.600 -0.029 0.000 0.893 350 E CA -0.494 55.915 56.400 0.014 0.000 0.761 350 E CB 0.928 30.620 29.700 -0.013 0.000 1.133 350 E HN 0.240 nan 8.360 nan 0.000 0.409 351 L N 3.855 125.049 121.223 -0.048 0.000 2.410 351 L HA 0.329 4.714 4.340 0.074 0.000 0.273 351 L C -1.686 175.072 176.870 -0.187 0.000 1.152 351 L CA -1.548 53.235 54.840 -0.094 0.000 0.855 351 L CB 0.841 42.865 42.059 -0.058 0.000 1.129 351 L HN 0.548 nan 8.230 nan 0.000 0.463 352 P HA -0.034 nan 4.420 nan 0.000 0.274 352 P C 0.622 177.892 177.300 -0.051 0.000 1.246 352 P CA -0.376 62.586 63.100 -0.229 0.000 0.795 352 P CB 0.679 32.149 31.700 -0.384 0.000 1.006 353 F N 2.314 122.203 119.950 -0.103 0.000 2.087 353 F HA -0.321 4.251 4.527 0.074 0.000 0.299 353 F C 2.103 177.890 175.800 -0.021 0.000 1.100 353 F CA 2.566 60.535 58.000 -0.052 0.000 1.226 353 F CB -0.588 38.387 39.000 -0.041 0.000 0.983 353 F HN 0.342 nan 8.300 nan 0.000 0.479 354 N N 0.919 119.690 118.700 0.119 0.000 2.166 354 N HA -0.230 4.554 4.740 0.074 0.000 0.186 354 N C 1.881 177.377 175.510 -0.025 0.000 1.019 354 N CA 2.142 55.224 53.050 0.052 0.000 0.856 354 N CB -1.123 37.430 38.487 0.110 0.000 0.993 354 N HN 0.458 nan 8.380 nan 0.000 0.426 355 L N 0.259 121.477 121.223 -0.009 0.000 2.179 355 L HA 0.046 4.430 4.340 0.074 0.000 0.208 355 L C 2.564 179.443 176.870 0.014 0.000 1.096 355 L CA 0.680 55.540 54.840 0.034 0.000 0.779 355 L CB -0.202 41.906 42.059 0.082 0.000 0.922 355 L HN 0.121 nan 8.230 nan 0.000 0.443 356 K N 0.221 120.566 120.400 -0.091 0.000 2.009 356 K HA -0.227 4.138 4.320 0.074 0.000 0.210 356 K C 1.899 178.426 176.600 -0.122 0.000 1.049 356 K CA 1.602 57.810 56.287 -0.131 0.000 0.929 356 K CB -0.166 32.200 32.500 -0.223 0.000 0.714 356 K HN 0.392 nan 8.250 nan 0.000 0.440 357 E N 0.939 120.975 120.200 -0.273 0.000 2.038 357 E HA -0.239 4.155 4.350 0.074 0.000 0.195 357 E C 2.225 178.806 176.600 -0.031 0.000 1.000 357 E CA 1.404 57.677 56.400 -0.211 0.000 0.803 357 E CB -0.069 29.462 29.700 -0.281 0.000 0.750 357 E HN 0.347 nan 8.360 nan 0.000 0.448 358 Q N -0.452 119.365 119.800 0.029 0.000 2.167 358 Q HA -0.182 4.202 4.340 0.074 0.000 0.202 358 Q C 1.880 178.003 176.000 0.205 0.000 0.970 358 Q CA 1.096 56.984 55.803 0.141 0.000 0.855 358 Q CB -0.182 28.648 28.738 0.154 0.000 0.911 358 Q HN 0.347 nan 8.270 nan 0.000 0.438 359 Y N 1.787 122.113 120.300 0.044 0.000 2.128 359 Y HA -0.267 4.327 4.550 0.074 0.000 0.284 359 Y C 2.109 178.040 175.900 0.052 0.000 1.154 359 Y CA 1.570 59.698 58.100 0.047 0.000 1.149 359 Y CB 0.188 38.647 38.460 -0.001 0.000 0.976 359 Y HN 0.026 nan 8.280 nan 0.000 0.505 360 E N 0.383 120.711 120.200 0.213 0.000 2.077 360 E HA -0.211 4.183 4.350 0.074 0.000 0.193 360 E C 2.380 178.979 176.600 -0.001 0.000 0.989 360 E CA 1.624 58.090 56.400 0.110 0.000 0.800 360 E CB -0.505 29.233 29.700 0.064 0.000 0.746 360 E HN 0.608 nan 8.360 nan 0.000 0.452 361 I N -0.020 120.538 120.570 -0.021 0.000 2.163 361 I HA -0.306 3.909 4.170 0.074 0.000 0.243 361 I C 2.209 178.196 176.117 -0.218 0.000 1.085 361 I CA 1.367 62.593 61.300 -0.124 0.000 1.347 361 I CB -0.304 37.606 38.000 -0.151 0.000 1.044 361 I HN 0.086 nan 8.210 nan 0.000 0.408 362 Y N 0.514 120.735 120.300 -0.132 0.000 2.337 362 Y HA -0.165 4.430 4.550 0.074 0.000 0.293 362 Y C 2.534 178.314 175.900 -0.199 0.000 1.123 362 Y CA 1.172 59.176 58.100 -0.159 0.000 1.201 362 Y CB -0.255 38.098 38.460 -0.178 0.000 1.011 362 Y HN 0.054 nan 8.280 nan 0.000 0.545 363 K N 0.686 120.991 120.400 -0.157 0.000 2.074 363 K HA -0.298 4.066 4.320 0.074 0.000 0.209 363 K C 2.003 178.560 176.600 -0.071 0.000 1.048 363 K CA 2.061 58.255 56.287 -0.155 0.000 0.926 363 K CB -0.067 32.353 32.500 -0.134 0.000 0.713 363 K HN 0.178 nan 8.250 nan 0.000 0.444 364 E N 0.914 121.072 120.200 -0.070 0.000 2.047 364 E HA -0.158 4.236 4.350 0.074 0.000 0.191 364 E C 1.811 178.370 176.600 -0.069 0.000 0.987 364 E CA 1.494 57.858 56.400 -0.060 0.000 0.799 364 E CB 0.011 29.672 29.700 -0.065 0.000 0.752 364 E HN 0.235 nan 8.360 nan 0.000 0.449 365 K N 0.009 120.346 120.400 -0.107 0.000 2.103 365 K HA -0.198 4.167 4.320 0.074 0.000 0.207 365 K C 1.731 178.306 176.600 -0.042 0.000 1.048 365 K CA 1.743 57.970 56.287 -0.099 0.000 0.930 365 K CB -0.022 32.374 32.500 -0.174 0.000 0.716 365 K HN 0.167 nan 8.250 nan 0.000 0.444 366 E N -0.612 119.572 120.200 -0.027 0.000 2.385 366 E HA -0.060 4.335 4.350 0.074 0.000 0.194 366 E C 1.676 178.271 176.600 -0.010 0.000 1.013 366 E CA 0.715 57.110 56.400 -0.008 0.000 0.866 366 E CB 0.360 30.054 29.700 -0.009 0.000 0.832 366 E HN 0.331 nan 8.360 nan 0.000 0.500 367 S N 0.303 115.993 115.700 -0.016 0.000 2.453 367 S HA 0.029 4.543 4.470 0.074 0.000 0.231 367 S C 1.132 175.727 174.600 -0.008 0.000 1.005 367 S CA 0.589 58.784 58.200 -0.009 0.000 0.949 367 S CB -0.606 62.589 63.200 -0.010 0.000 0.774 367 S HN 0.281 nan 8.310 nan 0.000 0.510 368 K N 0.000 120.392 120.400 -0.013 0.000 2.780 368 K HA 0.000 4.364 4.320 0.074 0.000 0.191 368 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 368 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543