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 4pnp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANGYTYEDY QDTAKWLLSH TEQRPQVAVI CGSGLGGLVN KLTQAQTFDY DATA SEQUENCE SEIPNFPEST VPGHAGRLVF GILNGRACVM MQGRFHMYEG YPFWKVTFPV DATA SEQUENCE RVFRLLGVET LVVTNAAGGL NPNFEVGDIM LIRDHINLPG FSGENPLRGP DATA SEQUENCE NEERFGVRFP AMSDAYDRDM RQKAHSTWKQ MGEQRELQEG TYVMLGGPNF DATA SEQUENCE ETVAECRLLR NLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVIMDTE DATA SEQUENCE SQGKANHEEV LEAGKQAAQK LEQFVSLLMA SIPV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.398 176.300 0.164 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 A N 1.647 124.452 122.820 -0.024 0.000 2.281 2 A HA 0.318 4.638 4.320 0.000 0.000 0.271 2 A C 0.001 177.198 177.584 -0.644 0.000 1.196 2 A CA -0.060 51.903 52.037 -0.123 0.000 0.807 2 A CB -0.179 18.753 19.000 -0.114 0.000 1.138 2 A HN 0.823 nan 8.150 nan 0.000 0.506 3 N N -0.215 118.020 118.700 -0.776 0.000 2.223 3 N HA -0.003 4.737 4.740 0.000 0.000 0.271 3 N C 1.054 175.810 175.510 -1.258 0.000 1.315 3 N CA 0.983 53.249 53.050 -1.306 0.000 0.835 3 N CB 0.688 38.956 38.487 -0.366 0.000 1.066 3 N HN 0.641 nan 8.380 nan 0.000 0.486 4 G N 2.947 110.486 108.800 -2.101 0.000 2.744 4 G HA2 -0.053 3.907 3.960 0.000 0.000 0.211 4 G HA3 -0.053 3.907 3.960 0.000 0.000 0.211 4 G C -0.101 174.387 174.900 -0.688 0.000 1.146 4 G CA 0.018 44.401 45.100 -1.195 0.000 0.787 4 G HN 0.563 nan 8.290 nan 0.000 0.534 5 Y N 2.349 122.381 120.300 -0.447 0.000 2.377 5 Y HA 0.358 4.908 4.550 -0.000 0.000 0.330 5 Y C 1.378 177.233 175.900 -0.076 0.000 1.108 5 Y CA -0.785 57.164 58.100 -0.252 0.000 1.308 5 Y CB 0.592 38.816 38.460 -0.393 0.000 1.216 5 Y HN -0.001 nan 8.280 nan 0.000 0.518 6 T N -0.810 113.825 114.554 0.136 0.000 2.847 6 T HA 0.066 4.416 4.350 0.000 0.000 0.279 6 T C 0.875 175.810 174.700 0.392 0.000 0.984 6 T CA -0.494 61.733 62.100 0.211 0.000 0.988 6 T CB 0.528 69.474 68.868 0.130 0.000 1.040 6 T HN 0.656 nan 8.240 nan 0.000 0.528 7 Y N 1.143 121.621 120.300 0.295 0.000 2.165 7 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 7 Y C 2.328 178.404 175.900 0.293 0.000 1.155 7 Y CA 2.036 60.336 58.100 0.333 0.000 1.164 7 Y CB -0.478 38.005 38.460 0.037 0.000 0.978 7 Y HN 0.767 nan 8.280 nan 0.000 0.513 8 E N 0.315 120.655 120.200 0.234 0.000 2.118 8 E HA -0.190 4.160 4.350 0.000 0.000 0.195 8 E C 1.795 178.447 176.600 0.087 0.000 0.992 8 E CA 1.516 57.989 56.400 0.123 0.000 0.804 8 E CB -0.384 29.392 29.700 0.127 0.000 0.741 8 E HN 0.524 nan 8.360 nan 0.000 0.458 9 D N -0.462 119.996 120.400 0.096 0.000 2.123 9 D HA -0.172 4.468 4.640 0.000 0.000 0.196 9 D C 1.781 178.127 176.300 0.077 0.000 0.992 9 D CA 1.097 55.135 54.000 0.063 0.000 0.833 9 D CB -0.387 40.452 40.800 0.065 0.000 0.954 9 D HN 0.308 nan 8.370 nan 0.000 0.455 10 Y N 1.190 121.551 120.300 0.101 0.000 2.181 10 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 10 Y C 2.704 178.542 175.900 -0.104 0.000 1.146 10 Y CA 0.962 59.016 58.100 -0.077 0.000 1.164 10 Y CB -0.506 37.897 38.460 -0.095 0.000 0.982 10 Y HN -0.003 nan 8.280 nan 0.000 0.515 11 Q N 0.108 119.910 119.800 0.004 0.000 2.096 11 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 11 Q C 1.633 177.668 176.000 0.059 0.000 0.982 11 Q CA 1.704 57.485 55.803 -0.036 0.000 0.850 11 Q CB -0.126 28.559 28.738 -0.087 0.000 0.901 11 Q HN 0.483 nan 8.270 nan 0.000 0.422 12 D N -0.573 119.879 120.400 0.085 0.000 2.104 12 D HA -0.131 4.509 4.640 0.000 0.000 0.194 12 D C 1.859 178.259 176.300 0.167 0.000 0.994 12 D CA 1.636 55.708 54.000 0.120 0.000 0.830 12 D CB -0.418 40.444 40.800 0.103 0.000 0.959 12 D HN 0.212 nan 8.370 nan 0.000 0.452 13 T N 0.800 115.454 114.554 0.167 0.000 2.746 13 T HA -0.097 4.253 4.350 0.000 0.000 0.267 13 T C 2.023 176.852 174.700 0.216 0.000 1.039 13 T CA 1.457 63.676 62.100 0.199 0.000 1.142 13 T CB -0.281 68.758 68.868 0.285 0.000 0.866 13 T HN 0.203 nan 8.240 nan 0.000 0.444 14 A N 2.013 124.926 122.820 0.155 0.000 1.877 14 A HA -0.130 4.190 4.320 0.000 0.000 0.216 14 A C 2.316 179.990 177.584 0.150 0.000 1.186 14 A CA 1.261 53.385 52.037 0.145 0.000 0.620 14 A CB -0.311 18.744 19.000 0.092 0.000 0.822 14 A HN 0.225 nan 8.150 nan 0.000 0.443 15 K N -1.435 119.050 120.400 0.143 0.000 2.057 15 K HA -0.191 4.129 4.320 0.000 0.000 0.207 15 K C 1.721 178.417 176.600 0.161 0.000 1.049 15 K CA 1.330 57.691 56.287 0.123 0.000 0.931 15 K CB -0.574 31.994 32.500 0.112 0.000 0.714 15 K HN 0.771 nan 8.250 nan 0.000 0.440 16 W N 1.947 123.273 121.300 0.043 0.000 2.335 16 W HA -0.165 4.495 4.660 -0.000 0.000 0.311 16 W C 1.832 178.375 176.519 0.040 0.000 1.213 16 W CA 1.362 58.742 57.345 0.057 0.000 1.274 16 W CB -0.292 29.148 29.460 -0.033 0.000 1.148 16 W HN -0.060 nan 8.180 nan 0.000 0.498 17 L N 0.022 121.404 121.223 0.265 0.000 2.017 17 L HA -0.258 4.082 4.340 0.000 0.000 0.208 17 L C 2.496 179.300 176.870 -0.110 0.000 1.073 17 L CA 1.296 56.142 54.840 0.011 0.000 0.745 17 L CB -1.048 41.100 42.059 0.149 0.000 0.894 17 L HN 0.056 nan 8.230 nan 0.000 0.432 18 L N -0.412 120.799 121.223 -0.019 0.000 2.131 18 L HA -0.176 4.164 4.340 0.000 0.000 0.210 18 L C 2.563 179.369 176.870 -0.106 0.000 1.092 18 L CA 1.447 56.255 54.840 -0.052 0.000 0.759 18 L CB -0.498 41.562 42.059 0.002 0.000 0.903 18 L HN 0.392 nan 8.230 nan 0.000 0.435 19 S N -2.810 112.815 115.700 -0.126 0.000 2.593 19 S HA -0.045 4.425 4.470 0.000 0.000 0.217 19 S C 1.185 175.527 174.600 -0.430 0.000 0.966 19 S CA 0.090 58.151 58.200 -0.232 0.000 0.914 19 S CB -0.261 62.802 63.200 -0.228 0.000 0.776 19 S HN 0.474 nan 8.310 nan 0.000 0.523 20 H N 0.297 119.134 119.070 -0.387 0.000 2.755 20 H HA 0.435 4.991 4.556 -0.000 0.000 0.273 20 H C 0.173 175.446 175.328 -0.091 0.000 1.055 20 H CA 0.399 56.258 56.048 -0.315 0.000 1.191 20 H CB 1.107 30.517 29.762 -0.586 0.000 1.536 20 H HN 0.383 nan 8.280 nan 0.000 0.529 21 T N -0.232 114.264 114.554 -0.097 0.000 2.923 21 T HA 0.106 4.456 4.350 0.000 0.000 0.311 21 T C 0.429 175.032 174.700 -0.162 0.000 1.183 21 T CA -0.694 61.316 62.100 -0.151 0.000 1.020 21 T CB 1.463 70.095 68.868 -0.392 0.000 1.165 21 T HN 0.327 nan 8.240 nan 0.000 0.482 22 E N 2.988 123.118 120.200 -0.118 0.000 2.385 22 E HA 0.064 4.414 4.350 0.000 0.000 0.194 22 E C 0.128 176.691 176.600 -0.062 0.000 1.013 22 E CA 0.189 56.540 56.400 -0.081 0.000 0.866 22 E CB 0.107 29.773 29.700 -0.057 0.000 0.832 22 E HN 0.720 nan 8.360 nan 0.000 0.500 23 Q N 1.044 120.799 119.800 -0.075 0.000 2.364 23 Q HA 0.194 4.534 4.340 0.000 0.000 0.267 23 Q C -0.180 175.835 176.000 0.024 0.000 0.999 23 Q CA 0.270 56.072 55.803 -0.001 0.000 0.886 23 Q CB 0.728 29.509 28.738 0.071 0.000 1.243 23 Q HN -0.015 nan 8.270 nan 0.000 0.415 24 R N 2.820 123.364 120.500 0.074 0.000 2.629 24 R HA 0.308 4.648 4.340 0.000 0.000 0.275 24 R C -2.481 173.879 176.300 0.101 0.000 1.719 24 R CA -1.633 54.519 56.100 0.087 0.000 1.472 24 R CB 0.699 31.028 30.300 0.048 0.000 1.237 24 R HN 0.569 nan 8.270 nan 0.000 0.589 25 P HA 0.183 nan 4.420 nan 0.000 0.275 25 P C -0.197 177.125 177.300 0.037 0.000 1.228 25 P CA -0.219 62.928 63.100 0.078 0.000 0.786 25 P CB 1.334 33.069 31.700 0.058 0.000 0.927 26 Q N 0.060 119.869 119.800 0.014 0.000 2.217 26 Q HA 0.216 4.556 4.340 0.000 0.000 0.217 26 Q C -0.141 175.851 176.000 -0.013 0.000 0.844 26 Q CA 0.049 55.859 55.803 0.012 0.000 0.957 26 Q CB 0.912 29.663 28.738 0.022 0.000 1.127 26 Q HN 0.261 nan 8.270 nan 0.000 0.503 27 V N 0.570 120.456 119.914 -0.047 0.000 2.656 27 V HA 0.752 4.872 4.120 0.000 0.000 0.307 27 V C -0.725 175.250 176.094 -0.197 0.000 1.051 27 V CA -0.958 61.293 62.300 -0.081 0.000 0.893 27 V CB 1.696 33.495 31.823 -0.040 0.000 0.999 27 V HN 0.103 nan 8.190 nan 0.000 0.426 28 A N 3.674 126.336 122.820 -0.265 0.000 2.365 28 A HA 0.940 5.260 4.320 0.000 0.000 0.318 28 A C -1.098 176.291 177.584 -0.324 0.000 1.091 28 A CA -0.626 51.136 52.037 -0.459 0.000 0.763 28 A CB 1.900 20.469 19.000 -0.720 0.000 1.248 28 A HN 0.745 nan 8.150 nan 0.000 0.442 29 V N 3.156 122.886 119.914 -0.307 0.000 2.577 29 V HA 0.383 4.503 4.120 0.000 0.000 0.303 29 V C -0.626 175.364 176.094 -0.174 0.000 1.042 29 V CA -0.156 62.000 62.300 -0.239 0.000 0.872 29 V CB 1.557 33.261 31.823 -0.198 0.000 0.998 29 V HN 0.753 nan 8.190 nan 0.000 0.423 30 I N 3.886 124.358 120.570 -0.163 0.000 2.312 30 I HA 0.358 4.528 4.170 0.000 0.000 0.290 30 I C -0.260 175.776 176.117 -0.135 0.000 1.008 30 I CA -0.189 61.047 61.300 -0.106 0.000 1.226 30 I CB 1.169 39.108 38.000 -0.101 0.000 1.371 30 I HN 0.526 nan 8.210 nan 0.000 0.468 31 C N 5.757 125.003 119.300 -0.091 0.000 2.325 31 C HA 0.555 5.015 4.460 0.000 0.000 0.347 31 C C 1.311 176.254 174.990 -0.079 0.000 1.263 31 C CA -0.595 58.368 59.018 -0.091 0.000 1.806 31 C CB -0.215 27.483 27.740 -0.070 0.000 2.405 31 C HN 0.956 nan 8.230 nan 0.000 0.537 32 G N 2.330 111.092 108.800 -0.063 0.000 2.494 32 G HA2 0.360 4.320 3.960 0.000 0.000 0.270 32 G HA3 0.360 4.320 3.960 0.000 0.000 0.270 32 G C -0.022 174.805 174.900 -0.121 0.000 1.423 32 G CA -0.289 44.820 45.100 0.015 0.000 1.055 32 G HN 0.717 nan 8.290 nan 0.000 0.536 33 S N -0.571 115.144 115.700 0.026 0.000 2.546 33 S HA 0.376 4.846 4.470 0.000 0.000 0.290 33 S C 1.383 175.963 174.600 -0.033 0.000 1.290 33 S CA 1.007 59.197 58.200 -0.017 0.000 1.069 33 S CB 0.439 63.833 63.200 0.324 0.000 0.846 33 S HN 1.889 nan 8.310 nan 0.000 0.495 34 G N 2.739 111.490 108.800 -0.082 0.000 2.187 34 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 34 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 34 G C 0.331 175.216 174.900 -0.024 0.000 1.000 34 G CA 0.463 45.536 45.100 -0.045 0.000 0.718 34 G HN 0.679 nan 8.290 nan 0.000 0.519 35 L N -0.135 121.061 121.223 -0.045 0.000 2.959 35 L HA 0.335 4.675 4.340 0.000 0.000 0.259 35 L C 2.387 179.239 176.870 -0.029 0.000 1.185 35 L CA 0.390 55.223 54.840 -0.011 0.000 0.998 35 L CB 0.267 42.330 42.059 0.006 0.000 1.337 35 L HN 0.198 nan 8.230 nan 0.000 0.555 36 G N 0.332 109.100 108.800 -0.053 0.000 2.535 36 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 36 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 36 G C 1.441 176.328 174.900 -0.021 0.000 1.122 36 G CA 0.709 45.782 45.100 -0.046 0.000 0.769 36 G HN 0.475 nan 8.290 nan 0.000 0.549 37 G N 0.526 109.322 108.800 -0.008 0.000 2.598 37 G HA2 -0.032 3.928 3.960 0.000 0.000 0.215 37 G HA3 -0.032 3.928 3.960 0.000 0.000 0.215 37 G C 1.542 176.447 174.900 0.009 0.000 1.131 37 G CA 0.500 45.602 45.100 0.002 0.000 0.785 37 G HN 0.377 nan 8.290 nan 0.000 0.539 38 L N 1.877 123.106 121.223 0.011 0.000 2.187 38 L HA -0.073 4.267 4.340 0.000 0.000 0.213 38 L C 2.905 179.777 176.870 0.003 0.000 1.100 38 L CA 1.848 56.698 54.840 0.017 0.000 0.765 38 L CB -0.414 41.655 42.059 0.017 0.000 0.904 38 L HN 0.196 nan 8.230 nan 0.000 0.437 39 V N -2.940 116.970 119.914 -0.008 0.000 2.759 39 V HA -0.170 3.950 4.120 0.000 0.000 0.256 39 V C 2.238 178.330 176.094 -0.003 0.000 1.080 39 V CA 1.698 63.992 62.300 -0.011 0.000 1.101 39 V CB -1.196 30.617 31.823 -0.017 0.000 0.698 39 V HN 0.461 nan 8.190 nan 0.000 0.477 40 N N 1.359 120.059 118.700 0.001 0.000 2.272 40 N HA -0.158 4.582 4.740 0.000 0.000 0.185 40 N C 1.599 177.113 175.510 0.007 0.000 1.014 40 N CA 1.675 54.727 53.050 0.004 0.000 0.870 40 N CB -0.372 38.119 38.487 0.005 0.000 0.975 40 N HN 0.477 nan 8.380 nan 0.000 0.433 41 K N 0.345 120.751 120.400 0.010 0.000 2.459 41 K HA 0.217 4.537 4.320 0.000 0.000 0.193 41 K C 0.197 176.804 176.600 0.011 0.000 1.030 41 K CA -0.078 56.217 56.287 0.012 0.000 1.026 41 K CB 0.040 32.551 32.500 0.019 0.000 0.809 41 K HN 0.151 nan 8.250 nan 0.000 0.504 42 L N 1.885 123.113 121.223 0.008 0.000 2.410 42 L HA 0.098 4.438 4.340 0.000 0.000 0.273 42 L C 0.524 177.402 176.870 0.013 0.000 1.152 42 L CA -0.241 54.605 54.840 0.011 0.000 0.855 42 L CB 0.618 42.683 42.059 0.010 0.000 1.129 42 L HN 0.167 nan 8.230 nan 0.000 0.463 43 T N -0.236 114.327 114.554 0.016 0.000 2.945 43 T HA 0.283 4.633 4.350 0.000 0.000 0.286 43 T C 0.131 174.843 174.700 0.020 0.000 1.025 43 T CA -0.709 61.399 62.100 0.014 0.000 1.039 43 T CB 1.720 70.595 68.868 0.012 0.000 1.068 43 T HN 0.671 nan 8.240 nan 0.000 0.497 44 Q N -0.410 119.398 119.800 0.015 0.000 2.475 44 Q HA -0.195 4.145 4.340 0.000 0.000 0.280 44 Q C -0.061 175.957 176.000 0.030 0.000 1.234 44 Q CA 0.309 56.122 55.803 0.017 0.000 0.873 44 Q CB -1.672 27.078 28.738 0.021 0.000 1.256 44 Q HN 1.159 nan 8.270 nan 0.000 0.475 45 A N 1.157 123.992 122.820 0.025 0.000 2.409 45 A HA 0.403 4.723 4.320 0.000 0.000 0.262 45 A C -0.075 177.519 177.584 0.016 0.000 1.113 45 A CA 0.266 52.325 52.037 0.036 0.000 0.790 45 A CB 0.820 19.832 19.000 0.020 0.000 1.046 45 A HN 0.476 nan 8.150 nan 0.000 0.496 46 Q N 1.798 121.627 119.800 0.048 0.000 2.321 46 Q HA 0.514 4.854 4.340 0.000 0.000 0.270 46 Q C -1.152 174.815 176.000 -0.055 0.000 1.032 46 Q CA -0.402 55.368 55.803 -0.056 0.000 0.784 46 Q CB 1.555 30.242 28.738 -0.085 0.000 1.264 46 Q HN 0.674 nan 8.270 nan 0.000 0.448 47 T N 3.646 118.083 114.554 -0.195 0.000 2.855 47 T HA 0.600 4.950 4.350 0.000 0.000 0.281 47 T C -1.062 173.457 174.700 -0.302 0.000 1.007 47 T CA -0.265 61.758 62.100 -0.128 0.000 1.009 47 T CB 0.468 69.299 68.868 -0.062 0.000 0.983 47 T HN 0.371 nan 8.240 nan 0.000 0.455 48 F N 1.336 121.370 119.950 0.140 0.000 2.518 48 F HA 0.364 4.891 4.527 0.000 0.000 0.323 48 F C 0.209 176.041 175.800 0.053 0.000 1.129 48 F CA -1.197 56.888 58.000 0.142 0.000 0.920 48 F CB 1.482 40.621 39.000 0.231 0.000 1.160 48 F HN 0.389 nan 8.300 nan 0.000 0.440 49 D N 1.761 122.282 120.400 0.201 0.000 2.345 49 D HA 0.035 4.675 4.640 0.000 0.000 0.247 49 D C 0.960 177.358 176.300 0.162 0.000 1.108 49 D CA 0.028 54.078 54.000 0.084 0.000 0.894 49 D CB 0.649 41.493 40.800 0.073 0.000 1.203 49 D HN 0.388 nan 8.370 nan 0.000 0.430 50 Y N 0.924 121.306 120.300 0.136 0.000 2.241 50 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 50 Y C 2.520 178.468 175.900 0.081 0.000 1.166 50 Y CA 1.166 59.361 58.100 0.157 0.000 1.203 50 Y CB -1.099 37.605 38.460 0.406 0.000 0.977 50 Y HN 0.348 nan 8.280 nan 0.000 0.529 51 S N -0.712 115.121 115.700 0.222 0.000 2.474 51 S HA -0.138 4.332 4.470 0.000 0.000 0.235 51 S C 1.587 176.196 174.600 0.014 0.000 0.997 51 S CA 1.097 59.361 58.200 0.107 0.000 0.949 51 S CB -0.324 62.934 63.200 0.095 0.000 0.766 51 S HN 0.575 nan 8.310 nan 0.000 0.517 52 E N 0.853 121.055 120.200 0.003 0.000 2.170 52 E HA 0.174 4.524 4.350 0.000 0.000 0.191 52 E C 0.055 176.373 176.600 -0.469 0.000 0.981 52 E CA 0.253 56.606 56.400 -0.078 0.000 0.830 52 E CB -0.075 29.703 29.700 0.130 0.000 0.775 52 E HN 0.597 nan 8.360 nan 0.000 0.470 53 I N 3.458 123.734 120.570 -0.490 0.000 2.436 53 I HA 0.079 4.249 4.170 0.000 0.000 0.289 53 I C -2.291 173.521 176.117 -0.508 0.000 1.083 53 I CA -2.042 58.771 61.300 -0.811 0.000 1.372 53 I CB 0.153 37.696 38.000 -0.762 0.000 1.408 53 I HN -0.285 nan 8.210 nan 0.000 0.516 54 P HA 0.021 nan 4.420 nan 0.000 0.262 54 P C 0.047 177.277 177.300 -0.117 0.000 1.182 54 P CA 0.472 63.364 63.100 -0.347 0.000 0.761 54 P CB 0.298 31.770 31.700 -0.381 0.000 0.795 55 N N -0.378 118.241 118.700 -0.135 0.000 2.972 55 N HA -0.196 4.544 4.740 0.000 0.000 0.225 55 N C -0.187 175.065 175.510 -0.430 0.000 0.883 55 N CA 0.870 53.752 53.050 -0.280 0.000 1.010 55 N CB -1.770 36.475 38.487 -0.403 0.000 1.052 55 N HN 0.321 nan 8.380 nan 0.000 0.598 56 F N 2.567 122.326 119.950 -0.319 0.000 2.495 56 F HA 0.283 4.810 4.527 0.000 0.000 0.365 56 F C -1.237 174.329 175.800 -0.390 0.000 1.090 56 F CA -1.208 56.626 58.000 -0.277 0.000 1.235 56 F CB 0.398 39.340 39.000 -0.096 0.000 1.119 56 F HN -0.084 nan 8.300 nan 0.000 0.562 57 P HA 0.120 nan 4.420 nan 0.000 0.286 57 P C -1.274 175.729 177.300 -0.495 0.000 1.293 57 P CA -0.556 61.980 63.100 -0.939 0.000 0.770 57 P CB 0.479 30.932 31.700 -2.077 0.000 1.206 58 E N -0.432 119.673 120.200 -0.158 0.000 2.187 58 E HA 0.322 4.672 4.350 0.000 0.000 0.268 58 E C -1.022 175.956 176.600 0.629 0.000 0.896 58 E CA -0.547 56.069 56.400 0.360 0.000 0.766 58 E CB 0.813 30.669 29.700 0.260 0.000 1.142 58 E HN 0.178 nan 8.360 nan 0.000 0.408 59 S N 2.334 118.491 115.700 0.762 0.000 2.455 59 S HA 0.054 4.524 4.470 0.000 0.000 0.278 59 S C 0.894 175.710 174.600 0.361 0.000 1.216 59 S CA -0.061 58.483 58.200 0.574 0.000 1.055 59 S CB 0.840 64.320 63.200 0.466 0.000 0.939 59 S HN 0.687 nan 8.310 nan 0.000 0.494 60 T N -0.270 114.457 114.554 0.288 0.000 3.001 60 T HA 0.181 4.531 4.350 0.000 0.000 0.251 60 T C 0.483 175.266 174.700 0.138 0.000 1.040 60 T CA -0.099 62.106 62.100 0.174 0.000 0.985 60 T CB -0.021 68.909 68.868 0.102 0.000 1.011 60 T HN 0.285 nan 8.240 nan 0.000 0.509 61 V N 3.879 123.873 119.914 0.134 0.000 2.583 61 V HA 0.325 4.445 4.120 0.000 0.000 0.287 61 V C -2.256 173.989 176.094 0.251 0.000 1.051 61 V CA -1.949 60.412 62.300 0.102 0.000 1.010 61 V CB 0.931 32.711 31.823 -0.073 0.000 0.988 61 V HN 0.249 nan 8.190 nan 0.000 0.478 62 P HA 0.248 nan 4.420 nan 0.000 0.264 62 P C 0.829 178.380 177.300 0.417 0.000 1.193 62 P CA 1.239 64.511 63.100 0.285 0.000 0.763 62 P CB 0.625 32.478 31.700 0.256 0.000 0.810 63 G N 1.934 110.894 108.800 0.268 0.000 2.175 63 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 63 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 63 G C -0.146 174.782 174.900 0.046 0.000 0.982 63 G CA -0.300 44.894 45.100 0.155 0.000 0.641 63 G HN 0.650 nan 8.290 nan 0.000 0.527 64 H N -0.145 119.012 119.070 0.146 0.000 2.645 64 H HA 0.648 5.204 4.556 0.000 0.000 0.257 64 H C 1.328 176.707 175.328 0.085 0.000 1.269 64 H CA 0.398 56.524 56.048 0.130 0.000 1.409 64 H CB 1.032 30.911 29.762 0.195 0.000 1.434 64 H HN 0.322 nan 8.280 nan 0.000 0.505 65 A N 2.753 125.624 122.820 0.085 0.000 1.997 65 A HA -0.064 4.256 4.320 0.000 0.000 0.221 65 A C 2.054 179.615 177.584 -0.038 0.000 1.172 65 A CA 1.395 53.445 52.037 0.021 0.000 0.645 65 A CB -0.811 18.173 19.000 -0.026 0.000 0.813 65 A HN 1.063 nan 8.150 nan 0.000 0.454 66 G N -1.353 107.374 108.800 -0.121 0.000 2.248 66 G HA2 -0.217 3.743 3.960 0.000 0.000 0.263 66 G HA3 -0.217 3.743 3.960 0.000 0.000 0.263 66 G C -0.063 174.237 174.900 -1.001 0.000 1.082 66 G CA 0.316 45.150 45.100 -0.444 0.000 0.863 66 G HN 0.790 nan 8.290 nan 0.000 0.495 67 R N -1.281 118.705 120.500 -0.857 0.000 2.686 67 R HA 0.682 5.022 4.340 0.000 0.000 0.283 67 R C -0.930 175.220 176.300 -0.251 0.000 0.978 67 R CA -1.119 54.677 56.100 -0.507 0.000 0.897 67 R CB 1.937 32.129 30.300 -0.180 0.000 1.192 67 R HN 0.171 nan 8.270 nan 0.000 0.457 68 L N 2.788 124.057 121.223 0.076 0.000 2.280 68 L HA 0.418 4.758 4.340 0.000 0.000 0.287 68 L C -1.164 175.815 176.870 0.182 0.000 1.023 68 L CA -0.458 54.534 54.840 0.255 0.000 0.819 68 L CB 1.804 44.075 42.059 0.352 0.000 1.212 68 L HN 0.362 nan 8.230 nan 0.000 0.420 69 V N 5.760 125.689 119.914 0.024 0.000 2.409 69 V HA 0.444 4.564 4.120 0.000 0.000 0.291 69 V C -0.344 175.704 176.094 -0.077 0.000 1.020 69 V CA -0.515 61.806 62.300 0.035 0.000 0.848 69 V CB 1.202 33.028 31.823 0.004 0.000 0.990 69 V HN 0.467 nan 8.190 nan 0.000 0.430 70 F N 2.626 122.630 119.950 0.089 0.000 2.399 70 F HA 0.887 5.414 4.527 -0.000 0.000 0.334 70 F C 0.904 176.719 175.800 0.025 0.000 1.097 70 F CA 0.222 58.264 58.000 0.069 0.000 1.076 70 F CB 2.054 41.130 39.000 0.126 0.000 1.162 70 F HN 0.730 nan 8.300 nan 0.000 0.495 71 G N 2.200 111.103 108.800 0.171 0.000 2.349 71 G HA2 0.402 4.362 3.960 0.000 0.000 0.294 71 G HA3 0.402 4.362 3.960 0.000 0.000 0.294 71 G C -2.199 172.738 174.900 0.061 0.000 1.380 71 G CA -0.941 44.217 45.100 0.096 0.000 0.811 71 G HN 0.292 nan 8.290 nan 0.000 0.519 72 I N 0.658 121.253 120.570 0.041 0.000 2.336 72 I HA 0.518 4.688 4.170 0.000 0.000 0.292 72 I C -0.686 175.442 176.117 0.020 0.000 0.991 72 I CA -0.708 60.610 61.300 0.030 0.000 1.227 72 I CB 1.091 39.107 38.000 0.026 0.000 1.366 72 I HN 0.383 nan 8.210 nan 0.000 0.466 73 L N 7.253 128.485 121.223 0.015 0.000 2.342 73 L HA 0.414 4.754 4.340 0.000 0.000 0.276 73 L C 0.587 177.468 176.870 0.018 0.000 0.997 73 L CA 0.111 54.960 54.840 0.014 0.000 0.838 73 L CB 0.516 42.580 42.059 0.007 0.000 1.224 73 L HN 0.745 nan 8.230 nan 0.000 0.416 74 N N 4.298 123.010 118.700 0.019 0.000 2.714 74 N HA -0.217 4.523 4.740 0.000 0.000 0.253 74 N C 0.948 176.469 175.510 0.019 0.000 1.024 74 N CA 0.684 53.747 53.050 0.020 0.000 0.726 74 N CB -0.482 38.020 38.487 0.025 0.000 0.908 74 N HN 1.302 nan 8.380 nan 0.000 0.542 75 G N -0.189 108.621 108.800 0.017 0.000 2.175 75 G HA2 -0.346 3.614 3.960 0.000 0.000 0.265 75 G HA3 -0.346 3.614 3.960 0.000 0.000 0.265 75 G C 0.076 174.987 174.900 0.018 0.000 0.979 75 G CA 0.951 46.061 45.100 0.016 0.000 0.663 75 G HN 0.689 nan 8.290 nan 0.000 0.533 76 R N 0.579 121.090 120.500 0.019 0.000 2.437 76 R HA 0.729 5.069 4.340 0.000 0.000 0.310 76 R C 0.336 176.648 176.300 0.021 0.000 0.955 76 R CA 0.095 56.207 56.100 0.020 0.000 0.851 76 R CB 0.944 31.256 30.300 0.020 0.000 1.161 76 R HN 0.773 nan 8.270 nan 0.000 0.446 77 A N 3.430 126.266 122.820 0.027 0.000 2.454 77 A HA 0.407 4.727 4.320 0.000 0.000 0.260 77 A C -0.258 177.340 177.584 0.023 0.000 1.106 77 A CA -0.169 51.893 52.037 0.041 0.000 0.780 77 A CB -0.166 18.869 19.000 0.058 0.000 1.044 77 A HN 0.868 nan 8.150 nan 0.000 0.498 78 C N 2.308 121.615 119.300 0.012 0.000 3.171 78 C HA 0.774 5.234 4.460 0.000 0.000 0.308 78 C C -0.954 173.952 174.990 -0.140 0.000 1.334 78 C CA -0.316 58.663 59.018 -0.064 0.000 1.473 78 C CB 1.280 28.973 27.740 -0.079 0.000 1.866 78 C HN 1.250 nan 8.230 nan 0.000 0.465 79 V N 5.634 125.354 119.914 -0.322 0.000 2.487 79 V HA 0.657 4.777 4.120 0.000 0.000 0.298 79 V C -0.679 175.129 176.094 -0.477 0.000 1.028 79 V CA -0.322 61.620 62.300 -0.596 0.000 0.860 79 V CB 1.588 32.847 31.823 -0.940 0.000 0.991 79 V HN 0.962 nan 8.190 nan 0.000 0.427 80 M N 7.034 126.437 119.600 -0.329 0.000 2.383 80 M HA 0.551 5.031 4.480 0.000 0.000 0.325 80 M C -0.616 175.650 176.300 -0.057 0.000 1.092 80 M CA -0.453 54.736 55.300 -0.185 0.000 0.961 80 M CB 2.332 34.862 32.600 -0.117 0.000 1.672 80 M HN 0.459 nan 8.290 nan 0.000 0.438 81 M N 2.693 122.308 119.600 0.025 0.000 2.261 81 M HA 0.181 4.661 4.480 0.000 0.000 0.349 81 M C -0.100 176.257 176.300 0.096 0.000 1.305 81 M CA -0.051 55.365 55.300 0.193 0.000 1.240 81 M CB 0.553 33.277 32.600 0.207 0.000 1.394 81 M HN 0.588 nan 8.290 nan 0.000 0.438 82 Q N 3.455 123.291 119.800 0.060 0.000 2.534 82 Q HA 0.408 4.748 4.340 0.000 0.000 0.223 82 Q C -0.151 175.856 176.000 0.011 0.000 1.239 82 Q CA -0.051 55.746 55.803 -0.010 0.000 0.936 82 Q CB 0.262 28.972 28.738 -0.047 0.000 1.457 82 Q HN 0.931 nan 8.270 nan 0.000 0.547 83 G N 2.460 111.290 108.800 0.050 0.000 2.617 83 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 83 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 83 G C -1.076 173.915 174.900 0.151 0.000 1.214 83 G CA -0.485 44.726 45.100 0.186 0.000 0.796 83 G HN 0.718 nan 8.290 nan 0.000 0.654 84 R N -0.857 119.729 120.500 0.143 0.000 3.045 84 R HA 0.927 5.267 4.340 0.000 0.000 0.245 84 R C -1.018 174.831 176.300 -0.752 0.000 1.333 84 R CA -1.122 54.682 56.100 -0.493 0.000 1.036 84 R CB 0.817 30.905 30.300 -0.353 0.000 1.340 84 R HN 0.543 nan 8.270 nan 0.000 0.488 85 F N -0.654 119.091 119.950 -0.343 0.000 2.538 85 F HA 0.538 5.065 4.527 0.000 0.000 0.325 85 F C -0.295 175.177 175.800 -0.547 0.000 1.066 85 F CA -0.841 56.960 58.000 -0.332 0.000 0.946 85 F CB 1.694 40.441 39.000 -0.422 0.000 1.199 85 F HN 0.472 nan 8.300 nan 0.000 0.473 86 H N 0.920 119.973 119.070 -0.029 0.000 2.768 86 H HA 0.338 4.894 4.556 0.000 0.000 0.371 86 H C 0.819 175.984 175.328 -0.271 0.000 1.151 86 H CA -0.934 54.924 56.048 -0.317 0.000 1.165 86 H CB 1.970 31.080 29.762 -1.086 0.000 1.722 86 H HN 0.744 nan 8.280 nan 0.000 0.543 87 M N 1.544 121.107 119.600 -0.061 0.000 2.149 87 M HA -0.190 4.290 4.480 0.000 0.000 0.261 87 M C 1.152 177.364 176.300 -0.147 0.000 1.064 87 M CA 1.819 57.024 55.300 -0.159 0.000 1.102 87 M CB -0.124 32.343 32.600 -0.222 0.000 1.369 87 M HN 0.833 nan 8.290 nan 0.000 0.408 88 Y N 0.002 120.298 120.300 -0.006 0.000 2.569 88 Y HA 0.009 4.559 4.550 0.000 0.000 0.293 88 Y C 1.380 177.208 175.900 -0.120 0.000 1.144 88 Y CA 1.037 59.089 58.100 -0.082 0.000 1.321 88 Y CB -1.529 36.869 38.460 -0.103 0.000 0.982 88 Y HN 0.416 nan 8.280 nan 0.000 0.558 89 E N 0.310 120.422 120.200 -0.146 0.000 2.427 89 E HA 0.152 4.502 4.350 0.000 0.000 0.196 89 E C 1.555 177.935 176.600 -0.366 0.000 1.028 89 E CA 0.549 56.836 56.400 -0.188 0.000 0.864 89 E CB -0.151 29.407 29.700 -0.237 0.000 0.813 89 E HN 0.739 nan 8.360 nan 0.000 0.514 90 G N 0.558 109.171 108.800 -0.313 0.000 2.168 90 G HA2 -0.226 3.734 3.960 0.000 0.000 0.197 90 G HA3 -0.226 3.734 3.960 0.000 0.000 0.197 90 G C -0.421 174.257 174.900 -0.371 0.000 0.997 90 G CA -0.491 44.413 45.100 -0.327 0.000 0.658 90 G HN 0.123 nan 8.290 nan 0.000 0.513 91 Y N 2.199 122.332 120.300 -0.278 0.000 2.316 91 Y HA 0.490 5.040 4.550 -0.000 0.000 0.331 91 Y C -1.356 174.261 175.900 -0.472 0.000 1.083 91 Y CA -2.503 55.369 58.100 -0.380 0.000 1.206 91 Y CB 1.051 39.309 38.460 -0.338 0.000 1.195 91 Y HN 0.030 nan 8.280 nan 0.000 0.497 92 P HA 0.047 nan 4.420 nan 0.000 0.274 92 P C 0.382 177.400 177.300 -0.470 0.000 1.237 92 P CA -0.181 62.590 63.100 -0.550 0.000 0.793 92 P CB 0.862 32.123 31.700 -0.733 0.000 0.977 93 F N 0.240 120.086 119.950 -0.173 0.000 2.202 93 F HA -0.125 4.402 4.527 -0.000 0.000 0.301 93 F C 2.320 178.100 175.800 -0.033 0.000 1.082 93 F CA 0.894 58.842 58.000 -0.087 0.000 1.313 93 F CB -1.328 37.666 39.000 -0.010 0.000 1.024 93 F HN 0.508 nan 8.300 nan 0.000 0.495 94 W N 0.337 121.736 121.300 0.166 0.000 2.525 94 W HA -0.032 4.628 4.660 0.000 0.000 0.259 94 W C 1.368 178.006 176.519 0.198 0.000 1.253 94 W CA 0.654 58.096 57.345 0.163 0.000 1.262 94 W CB -1.001 28.547 29.460 0.146 0.000 1.122 94 W HN 0.097 nan 8.180 nan 0.000 0.607 95 K N 0.716 120.949 120.400 -0.279 0.000 2.168 95 K HA -0.002 4.318 4.320 0.000 0.000 0.201 95 K C 2.168 178.552 176.600 -0.360 0.000 1.049 95 K CA 0.704 56.775 56.287 -0.361 0.000 0.974 95 K CB -0.123 31.895 32.500 -0.804 0.000 0.792 95 K HN -0.079 nan 8.250 nan 0.000 0.463 96 V N 1.880 121.647 119.914 -0.244 0.000 2.392 96 V HA -0.215 3.905 4.120 0.000 0.000 0.249 96 V C 2.212 178.301 176.094 -0.008 0.000 1.059 96 V CA 2.390 64.645 62.300 -0.075 0.000 1.051 96 V CB -0.650 31.233 31.823 0.100 0.000 0.658 96 V HN 0.525 nan 8.190 nan 0.000 0.455 97 T N -3.486 111.062 114.554 -0.009 0.000 3.086 97 T HA 0.026 4.376 4.350 0.000 0.000 0.250 97 T C 1.511 176.135 174.700 -0.128 0.000 1.074 97 T CA 0.027 62.085 62.100 -0.071 0.000 0.988 97 T CB -0.384 68.453 68.868 -0.052 0.000 0.988 97 T HN 0.311 nan 8.240 nan 0.000 0.530 98 F N 3.814 123.601 119.950 -0.272 0.000 2.087 98 F HA 0.030 4.557 4.527 -0.000 0.000 0.299 98 F C -1.074 174.405 175.800 -0.535 0.000 1.100 98 F CA 0.966 58.727 58.000 -0.397 0.000 1.226 98 F CB -1.154 37.431 39.000 -0.690 0.000 0.983 98 F HN 0.192 nan 8.300 nan 0.000 0.479 99 P HA -0.163 nan 4.420 nan 0.000 0.216 99 P C 2.076 178.548 177.300 -1.379 0.000 1.150 99 P CA 1.847 64.254 63.100 -1.155 0.000 0.837 99 P CB -0.087 31.061 31.700 -0.920 0.000 0.786 100 V N -0.024 119.396 119.914 -0.824 0.000 2.287 100 V HA -0.267 3.853 4.120 0.000 0.000 0.248 100 V C 2.416 178.232 176.094 -0.463 0.000 1.053 100 V CA 1.909 63.907 62.300 -0.504 0.000 1.027 100 V CB -1.012 30.643 31.823 -0.279 0.000 0.646 100 V HN 0.091 nan 8.190 nan 0.000 0.447 101 R N -0.600 119.531 120.500 -0.615 0.000 2.115 101 R HA -0.064 4.276 4.340 0.000 0.000 0.226 101 R C 2.223 178.245 176.300 -0.464 0.000 1.100 101 R CA 1.047 56.708 56.100 -0.732 0.000 0.980 101 R CB -0.412 29.021 30.300 -1.445 0.000 0.875 101 R HN 0.407 nan 8.270 nan 0.000 0.445 102 V N 0.667 120.255 119.914 -0.543 0.000 2.343 102 V HA -0.238 3.882 4.120 0.000 0.000 0.247 102 V C 1.943 178.015 176.094 -0.035 0.000 1.051 102 V CA 1.647 63.757 62.300 -0.317 0.000 1.036 102 V CB -0.511 31.051 31.823 -0.435 0.000 0.654 102 V HN 0.135 nan 8.190 nan 0.000 0.451 103 F N 0.655 120.551 119.950 -0.089 0.000 2.126 103 F HA -0.153 4.374 4.527 0.000 0.000 0.299 103 F C 2.559 178.346 175.800 -0.022 0.000 1.096 103 F CA 1.731 59.710 58.000 -0.034 0.000 1.255 103 F CB -1.132 37.830 39.000 -0.063 0.000 0.997 103 F HN 0.100 nan 8.300 nan 0.000 0.479 104 R N 1.041 121.617 120.500 0.126 0.000 2.091 104 R HA -0.114 4.226 4.340 0.000 0.000 0.238 104 R C 1.942 178.308 176.300 0.111 0.000 1.136 104 R CA 1.411 57.567 56.100 0.093 0.000 0.959 104 R CB -1.065 29.267 30.300 0.053 0.000 0.856 104 R HN 0.350 nan 8.270 nan 0.000 0.437 105 L N 0.262 121.547 121.223 0.104 0.000 2.622 105 L HA -0.004 4.336 4.340 0.000 0.000 0.233 105 L C 1.507 178.436 176.870 0.099 0.000 1.156 105 L CA 0.370 55.265 54.840 0.092 0.000 0.866 105 L CB -0.146 41.942 42.059 0.049 0.000 0.980 105 L HN 0.211 nan 8.230 nan 0.000 0.448 106 L N -0.933 120.370 121.223 0.133 0.000 2.554 106 L HA 0.215 4.555 4.340 0.000 0.000 0.225 106 L C 1.465 178.405 176.870 0.116 0.000 1.104 106 L CA 0.661 55.590 54.840 0.148 0.000 0.866 106 L CB 0.091 42.288 42.059 0.230 0.000 1.047 106 L HN 0.426 nan 8.230 nan 0.000 0.468 107 G N -0.182 108.678 108.800 0.100 0.000 2.184 107 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 107 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 107 G C 0.207 175.146 174.900 0.066 0.000 0.995 107 G CA -0.195 44.950 45.100 0.075 0.000 0.651 107 G HN 0.015 nan 8.290 nan 0.000 0.511 108 V N 0.887 120.847 119.914 0.077 0.000 2.655 108 V HA 0.297 4.417 4.120 0.000 0.000 0.300 108 V C 1.276 177.396 176.094 0.043 0.000 1.044 108 V CA 1.319 63.646 62.300 0.045 0.000 1.095 108 V CB 1.370 33.212 31.823 0.032 0.000 0.952 108 V HN 0.504 nan 8.190 nan 0.000 0.485 109 E N 1.312 121.529 120.200 0.028 0.000 2.453 109 E HA 0.142 4.492 4.350 0.000 0.000 0.211 109 E C 0.003 176.622 176.600 0.031 0.000 0.897 109 E CA 0.177 56.595 56.400 0.030 0.000 1.063 109 E CB 0.959 30.677 29.700 0.030 0.000 1.080 109 E HN 0.714 nan 8.360 nan 0.000 0.512 110 T N 1.439 116.010 114.554 0.028 0.000 2.861 110 T HA 0.504 4.854 4.350 0.000 0.000 0.287 110 T C -1.286 173.404 174.700 -0.017 0.000 1.003 110 T CA -0.581 61.549 62.100 0.049 0.000 0.977 110 T CB 2.071 71.012 68.868 0.121 0.000 0.996 110 T HN -0.084 nan 8.240 nan 0.000 0.448 111 L N 3.786 124.980 121.223 -0.049 0.000 2.356 111 L HA 0.745 5.085 4.340 0.000 0.000 0.277 111 L C -1.284 175.387 176.870 -0.332 0.000 0.996 111 L CA -0.589 54.164 54.840 -0.146 0.000 0.822 111 L CB 1.554 43.563 42.059 -0.084 0.000 1.256 111 L HN 0.468 nan 8.230 nan 0.000 0.413 112 V N 5.710 125.347 119.914 -0.461 0.000 2.370 112 V HA 0.598 4.718 4.120 0.000 0.000 0.283 112 V C -0.249 175.548 176.094 -0.494 0.000 1.023 112 V CA -0.633 61.219 62.300 -0.747 0.000 0.857 112 V CB 1.590 32.950 31.823 -0.772 0.000 0.985 112 V HN 0.620 nan 8.190 nan 0.000 0.443 113 V N 2.142 121.768 119.914 -0.481 0.000 2.513 113 V HA 1.001 5.121 4.120 0.000 0.000 0.299 113 V C -0.049 175.728 176.094 -0.528 0.000 1.035 113 V CA -0.270 61.803 62.300 -0.380 0.000 0.889 113 V CB 1.645 33.318 31.823 -0.249 0.000 0.988 113 V HN 0.952 nan 8.190 nan 0.000 0.440 114 T N 1.230 115.508 114.554 -0.460 0.000 2.906 114 T HA 0.740 5.090 4.350 0.000 0.000 0.295 114 T C -0.827 173.731 174.700 -0.237 0.000 1.061 114 T CA -0.534 61.255 62.100 -0.519 0.000 1.000 114 T CB 2.059 70.609 68.868 -0.531 0.000 1.103 114 T HN 1.336 nan 8.240 nan 0.000 0.486 115 N N -0.169 118.453 118.700 -0.130 0.000 3.046 115 N HA 0.520 5.260 4.740 0.000 0.000 0.243 115 N C -1.477 174.098 175.510 0.109 0.000 1.452 115 N CA -1.313 51.746 53.050 0.016 0.000 0.882 115 N CB 1.621 40.109 38.487 0.003 0.000 1.425 115 N HN 0.950 nan 8.380 nan 0.000 0.517 116 A N 0.008 122.936 122.820 0.180 0.000 2.306 116 A HA 0.856 5.176 4.320 0.000 0.000 0.314 116 A C -0.472 177.264 177.584 0.253 0.000 1.164 116 A CA -0.207 51.945 52.037 0.192 0.000 0.822 116 A CB 0.797 19.910 19.000 0.188 0.000 1.130 116 A HN 0.975 nan 8.150 nan 0.000 0.496 117 A N 1.138 124.097 122.820 0.232 0.000 2.572 117 A HA 0.788 5.108 4.320 0.000 0.000 0.295 117 A C 0.066 177.767 177.584 0.195 0.000 1.072 117 A CA -0.071 52.125 52.037 0.266 0.000 0.691 117 A CB 1.200 20.416 19.000 0.362 0.000 1.291 117 A HN 1.848 nan 8.150 nan 0.000 0.404 118 G N 0.069 108.972 108.800 0.172 0.000 2.353 118 G HA2 0.524 4.484 3.960 0.000 0.000 0.284 118 G HA3 0.524 4.484 3.960 0.000 0.000 0.284 118 G C 0.356 175.341 174.900 0.142 0.000 1.172 118 G CA 0.224 45.398 45.100 0.123 0.000 0.854 118 G HN 1.254 nan 8.290 nan 0.000 0.485 119 G N 0.826 109.719 108.800 0.155 0.000 2.355 119 G HA2 0.401 4.361 3.960 0.000 0.000 0.276 119 G HA3 0.401 4.361 3.960 0.000 0.000 0.276 119 G C 0.744 175.683 174.900 0.065 0.000 1.198 119 G CA -0.511 44.716 45.100 0.212 0.000 0.876 119 G HN 0.538 nan 8.290 nan 0.000 0.478 120 L N 2.102 123.317 121.223 -0.014 0.000 2.388 120 L HA 0.160 4.500 4.340 0.000 0.000 0.209 120 L C 1.313 178.068 176.870 -0.191 0.000 1.061 120 L CA -0.227 54.566 54.840 -0.079 0.000 0.834 120 L CB -0.063 41.959 42.059 -0.062 0.000 1.029 120 L HN 0.429 nan 8.230 nan 0.000 0.473 121 N N 2.004 120.447 118.700 -0.429 0.000 2.452 121 N HA 0.006 4.746 4.740 0.000 0.000 0.266 121 N C -1.680 173.580 175.510 -0.417 0.000 1.209 121 N CA -1.321 51.372 53.050 -0.596 0.000 0.929 121 N CB 1.372 39.080 38.487 -1.299 0.000 1.063 121 N HN -0.030 nan 8.380 nan 0.000 0.472 122 P HA -0.115 nan 4.420 nan 0.000 0.221 122 P C 0.356 177.629 177.300 -0.044 0.000 1.145 122 P CA 1.027 64.069 63.100 -0.097 0.000 0.795 122 P CB 0.431 32.091 31.700 -0.067 0.000 0.775 123 N N -0.893 117.767 118.700 -0.067 0.000 2.512 123 N HA -0.015 4.725 4.740 0.000 0.000 0.183 123 N C 0.584 176.250 175.510 0.261 0.000 1.073 123 N CA 0.563 53.653 53.050 0.067 0.000 0.911 123 N CB -0.325 38.204 38.487 0.071 0.000 0.964 123 N HN 0.133 nan 8.380 nan 0.000 0.447 124 F N 1.678 121.633 119.950 0.008 0.000 2.410 124 F HA 0.283 4.810 4.527 -0.000 0.000 0.334 124 F C 1.093 176.898 175.800 0.009 0.000 1.134 124 F CA -0.567 57.438 58.000 0.009 0.000 1.227 124 F CB 0.466 39.474 39.000 0.013 0.000 1.194 124 F HN -0.196 nan 8.300 nan 0.000 0.571 125 E N 0.320 120.631 120.200 0.185 0.000 2.369 125 E HA 0.360 4.710 4.350 0.000 0.000 0.270 125 E C -1.097 175.544 176.600 0.067 0.000 0.909 125 E CA -0.958 55.502 56.400 0.101 0.000 0.775 125 E CB 2.569 32.308 29.700 0.066 0.000 1.270 125 E HN 0.139 nan 8.360 nan 0.000 0.445 126 V N 1.077 121.021 119.914 0.050 0.000 2.599 126 V HA 0.309 4.429 4.120 0.000 0.000 0.300 126 V C 1.407 177.515 176.094 0.022 0.000 1.034 126 V CA 1.727 64.048 62.300 0.035 0.000 1.115 126 V CB 0.375 32.213 31.823 0.024 0.000 0.934 126 V HN 1.017 nan 8.190 nan 0.000 0.485 127 G N 3.475 112.285 108.800 0.017 0.000 2.195 127 G HA2 -0.175 3.785 3.960 0.000 0.000 0.224 127 G HA3 -0.175 3.785 3.960 0.000 0.000 0.224 127 G C 0.003 174.899 174.900 -0.005 0.000 0.990 127 G CA -0.014 45.094 45.100 0.014 0.000 0.639 127 G HN 0.647 nan 8.290 nan 0.000 0.514 128 D N 0.404 120.777 120.400 -0.044 0.000 2.362 128 D HA 0.483 5.123 4.640 0.000 0.000 0.242 128 D C 0.764 176.954 176.300 -0.182 0.000 1.132 128 D CA 0.271 54.189 54.000 -0.138 0.000 0.907 128 D CB 0.709 41.359 40.800 -0.250 0.000 1.195 128 D HN 0.311 nan 8.370 nan 0.000 0.429 129 I N 2.487 122.884 120.570 -0.289 0.000 2.362 129 I HA 0.231 4.401 4.170 0.000 0.000 0.289 129 I C 0.032 175.899 176.117 -0.416 0.000 0.994 129 I CA -0.458 60.650 61.300 -0.319 0.000 1.158 129 I CB 1.513 39.240 38.000 -0.455 0.000 1.315 129 I HN 0.110 nan 8.210 nan 0.000 0.451 130 M N 7.589 127.032 119.600 -0.263 0.000 2.114 130 M HA 0.345 4.825 4.480 0.000 0.000 0.332 130 M C -1.248 175.022 176.300 -0.049 0.000 1.014 130 M CA -1.050 54.100 55.300 -0.250 0.000 0.956 130 M CB 1.503 33.952 32.600 -0.252 0.000 1.551 130 M HN 0.433 nan 8.290 nan 0.000 0.427 131 L N 7.020 128.194 121.223 -0.083 0.000 2.462 131 L HA 0.303 4.643 4.340 0.000 0.000 0.272 131 L C -0.836 176.038 176.870 0.006 0.000 1.166 131 L CA 0.527 55.379 54.840 0.020 0.000 0.880 131 L CB 0.223 42.237 42.059 -0.075 0.000 1.142 131 L HN 0.625 nan 8.230 nan 0.000 0.473 132 I N 6.453 127.004 120.570 -0.032 0.000 2.421 132 I HA 0.137 4.307 4.170 0.000 0.000 0.291 132 I C 1.317 177.202 176.117 -0.387 0.000 1.089 132 I CA 0.125 61.277 61.300 -0.247 0.000 1.354 132 I CB 0.318 38.045 38.000 -0.455 0.000 1.413 132 I HN 0.755 nan 8.210 nan 0.000 0.513 133 R N 3.418 123.780 120.500 -0.230 0.000 2.189 133 R HA 0.083 4.423 4.340 0.000 0.000 0.203 133 R C 0.007 176.222 176.300 -0.143 0.000 1.012 133 R CA 0.729 56.762 56.100 -0.111 0.000 1.015 133 R CB 0.441 30.748 30.300 0.013 0.000 0.938 133 R HN 0.702 nan 8.270 nan 0.000 0.472 134 D N -1.236 119.022 120.400 -0.236 0.000 2.671 134 D HA 0.140 4.780 4.640 0.000 0.000 0.273 134 D C -1.645 174.660 176.300 0.008 0.000 1.264 134 D CA -0.518 53.445 54.000 -0.063 0.000 0.788 134 D CB 1.246 42.060 40.800 0.025 0.000 1.324 134 D HN 0.309 nan 8.370 nan 0.000 0.424 135 H N -0.831 118.344 119.070 0.174 0.000 2.949 135 H HA 0.715 5.271 4.556 -0.000 0.000 0.356 135 H C -0.927 174.467 175.328 0.109 0.000 1.212 135 H CA -1.026 55.127 56.048 0.174 0.000 1.136 135 H CB 1.528 31.459 29.762 0.282 0.000 1.869 135 H HN 0.253 nan 8.280 nan 0.000 0.556 136 I N 2.240 123.000 120.570 0.316 0.000 2.439 136 I HA 0.080 4.250 4.170 0.000 0.000 0.285 136 I C -0.545 175.534 176.117 -0.065 0.000 1.021 136 I CA -0.677 60.694 61.300 0.117 0.000 1.091 136 I CB 1.641 39.672 38.000 0.053 0.000 1.242 136 I HN 0.500 nan 8.210 nan 0.000 0.439 137 N N 7.091 125.662 118.700 -0.214 0.000 2.767 137 N HA 0.307 5.047 4.740 0.000 0.000 0.238 137 N C 0.711 175.864 175.510 -0.595 0.000 1.083 137 N CA -0.154 52.686 53.050 -0.350 0.000 0.964 137 N CB 0.650 38.967 38.487 -0.283 0.000 1.252 137 N HN 0.605 nan 8.380 nan 0.000 0.512 138 L N 3.172 124.148 121.223 -0.412 0.000 2.017 138 L HA -0.040 4.300 4.340 0.000 0.000 0.208 138 L C -0.605 176.195 176.870 -0.117 0.000 1.073 138 L CA 1.237 55.886 54.840 -0.318 0.000 0.745 138 L CB -1.265 40.750 42.059 -0.074 0.000 0.894 138 L HN 0.391 nan 8.230 nan 0.000 0.432 139 P HA -0.136 nan 4.420 nan 0.000 0.218 139 P C 1.569 178.938 177.300 0.114 0.000 1.148 139 P CA 1.647 64.818 63.100 0.119 0.000 0.822 139 P CB -0.180 31.693 31.700 0.288 0.000 0.784 140 G N -1.217 107.583 108.800 0.001 0.000 2.432 140 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 140 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 140 G C 1.138 176.146 174.900 0.180 0.000 1.135 140 G CA 0.302 45.428 45.100 0.043 0.000 0.767 140 G HN 0.118 nan 8.290 nan 0.000 0.550 141 F N 2.312 122.311 119.950 0.082 0.000 2.202 141 F HA -0.085 4.442 4.527 0.000 0.000 0.301 141 F C 2.989 178.830 175.800 0.068 0.000 1.082 141 F CA 1.002 59.044 58.000 0.071 0.000 1.313 141 F CB -0.716 38.322 39.000 0.062 0.000 1.024 141 F HN 0.282 nan 8.300 nan 0.000 0.495 142 S N -1.378 114.477 115.700 0.258 0.000 2.593 142 S HA 0.386 4.856 4.470 0.000 0.000 0.217 142 S C 1.793 176.477 174.600 0.139 0.000 0.966 142 S CA 0.477 58.778 58.200 0.167 0.000 0.914 142 S CB 0.084 63.365 63.200 0.135 0.000 0.776 142 S HN 0.560 nan 8.310 nan 0.000 0.523 143 G N 0.866 109.759 108.800 0.156 0.000 2.195 143 G HA2 -0.191 3.769 3.960 0.000 0.000 0.224 143 G HA3 -0.191 3.769 3.960 0.000 0.000 0.224 143 G C -0.195 174.793 174.900 0.148 0.000 0.990 143 G CA -0.174 45.007 45.100 0.136 0.000 0.639 143 G HN 0.466 nan 8.290 nan 0.000 0.514 144 E N 1.532 121.836 120.200 0.173 0.000 1.985 144 E HA 0.217 4.568 4.350 0.000 0.000 0.268 144 E C -0.208 176.615 176.600 0.371 0.000 1.219 144 E CA 0.106 56.649 56.400 0.238 0.000 0.942 144 E CB 0.322 30.156 29.700 0.224 0.000 1.045 144 E HN 0.426 nan 8.360 nan 0.000 0.413 145 N N 3.564 122.452 118.700 0.315 0.000 2.287 145 N HA 0.184 4.924 4.740 0.000 0.000 0.289 145 N C -2.192 173.457 175.510 0.231 0.000 1.066 145 N CA -1.721 51.457 53.050 0.213 0.000 0.841 145 N CB 2.285 40.834 38.487 0.104 0.000 1.599 145 N HN -0.035 nan 8.380 nan 0.000 0.476 146 P HA -0.036 nan 4.420 nan 0.000 0.225 146 P C 1.047 178.402 177.300 0.091 0.000 1.148 146 P CA 0.827 64.041 63.100 0.189 0.000 0.779 146 P CB 0.608 32.348 31.700 0.067 0.000 0.780 147 L N -1.299 119.919 121.223 -0.007 0.000 2.592 147 L HA 0.165 4.505 4.340 0.000 0.000 0.227 147 L C 1.665 178.506 176.870 -0.049 0.000 1.127 147 L CA -0.365 54.410 54.840 -0.108 0.000 0.884 147 L CB -0.379 41.554 42.059 -0.211 0.000 1.065 147 L HN -0.095 nan 8.230 nan 0.000 0.457 148 R N 1.250 121.768 120.500 0.030 0.000 2.570 148 R HA 0.351 4.691 4.340 0.000 0.000 0.277 148 R C 0.336 176.638 176.300 0.004 0.000 1.039 148 R CA 1.021 57.142 56.100 0.035 0.000 1.065 148 R CB 0.284 30.636 30.300 0.086 0.000 0.964 148 R HN 0.225 nan 8.270 nan 0.000 0.428 149 G N 3.857 112.648 108.800 -0.016 0.000 2.422 149 G HA2 -0.157 3.803 3.960 0.000 0.000 0.607 149 G HA3 -0.157 3.803 3.960 0.000 0.000 0.607 149 G C -2.667 172.207 174.900 -0.044 0.000 1.270 149 G CA -1.043 44.036 45.100 -0.035 0.000 0.992 149 G HN 0.561 nan 8.290 nan 0.000 0.499 150 P HA 0.278 nan 4.420 nan 0.000 0.265 150 P C -0.109 177.177 177.300 -0.023 0.000 1.193 150 P CA -0.024 63.057 63.100 -0.033 0.000 0.765 150 P CB 0.438 32.124 31.700 -0.024 0.000 0.823 151 N N 2.121 120.802 118.700 -0.031 0.000 2.488 151 N HA 0.105 4.845 4.740 0.000 0.000 0.274 151 N C -0.444 175.101 175.510 0.059 0.000 1.111 151 N CA -0.325 52.725 53.050 0.000 0.000 0.974 151 N CB 0.460 38.927 38.487 -0.033 0.000 1.089 151 N HN 0.177 nan 8.380 nan 0.000 0.465 152 E N 2.352 122.644 120.200 0.153 0.000 2.001 152 E HA 0.092 4.442 4.350 0.000 0.000 0.279 152 E C 0.023 176.699 176.600 0.127 0.000 1.045 152 E CA -0.144 56.348 56.400 0.154 0.000 0.833 152 E CB 0.322 30.222 29.700 0.332 0.000 1.077 152 E HN 0.481 nan 8.360 nan 0.000 0.397 153 E N 3.715 123.914 120.200 -0.001 0.000 2.409 153 E HA -0.112 4.238 4.350 0.000 0.000 0.198 153 E C 0.699 177.227 176.600 -0.120 0.000 1.024 153 E CA 0.327 56.703 56.400 -0.041 0.000 0.861 153 E CB 0.175 29.840 29.700 -0.058 0.000 0.788 153 E HN 0.334 nan 8.360 nan 0.000 0.521 154 R N -0.520 119.833 120.500 -0.245 0.000 2.299 154 R HA 0.085 4.425 4.340 0.000 0.000 0.197 154 R C 1.321 177.430 176.300 -0.318 0.000 0.971 154 R CA 0.312 56.163 56.100 -0.414 0.000 1.030 154 R CB -0.451 29.295 30.300 -0.924 0.000 0.932 154 R HN 0.174 nan 8.270 nan 0.000 0.477 155 F N -1.373 118.552 119.950 -0.041 0.000 2.490 155 F HA 0.494 5.021 4.527 0.000 0.000 0.280 155 F C 1.374 176.994 175.800 -0.300 0.000 1.030 155 F CA 0.631 58.594 58.000 -0.063 0.000 1.367 155 F CB 0.074 39.102 39.000 0.047 0.000 1.131 155 F HN 0.091 nan 8.300 nan 0.000 0.632 156 G N -0.659 107.989 108.800 -0.254 0.000 2.428 156 G HA2 0.448 4.408 3.960 0.000 0.000 0.304 156 G HA3 0.448 4.408 3.960 0.000 0.000 0.304 156 G C -1.503 173.241 174.900 -0.260 0.000 1.303 156 G CA -0.176 44.572 45.100 -0.587 0.000 0.825 156 G HN 0.168 nan 8.290 nan 0.000 0.484 157 V N -1.237 118.584 119.914 -0.155 0.000 3.083 157 V HA 0.661 4.781 4.120 0.000 0.000 0.306 157 V C 1.819 177.984 176.094 0.119 0.000 1.077 157 V CA 0.335 62.651 62.300 0.027 0.000 1.073 157 V CB 1.378 33.226 31.823 0.041 0.000 1.081 157 V HN 0.978 nan 8.190 nan 0.000 0.474 158 R N 1.582 122.059 120.500 -0.039 0.000 2.081 158 R HA 0.082 4.422 4.340 0.000 0.000 0.235 158 R C 0.430 176.419 176.300 -0.518 0.000 1.131 158 R CA 1.690 57.584 56.100 -0.343 0.000 0.960 158 R CB -0.387 29.559 30.300 -0.590 0.000 0.856 158 R HN 0.724 nan 8.270 nan 0.000 0.436 159 F N 2.650 122.655 119.950 0.091 0.000 2.449 159 F HA 0.413 4.940 4.527 -0.000 0.000 0.344 159 F C -1.955 173.895 175.800 0.083 0.000 1.180 159 F CA -2.718 55.329 58.000 0.077 0.000 1.209 159 F CB 0.928 39.961 39.000 0.055 0.000 1.440 159 F HN 0.016 nan 8.300 nan 0.000 0.526 160 P HA 0.326 nan 4.420 nan 0.000 0.275 160 P C -0.444 176.939 177.300 0.139 0.000 1.227 160 P CA -0.198 63.004 63.100 0.170 0.000 0.781 160 P CB 1.510 33.329 31.700 0.199 0.000 0.906 161 A N 2.815 125.694 122.820 0.098 0.000 2.340 161 A HA 0.397 4.717 4.320 0.000 0.000 0.268 161 A C 0.733 178.347 177.584 0.051 0.000 1.100 161 A CA -0.295 51.786 52.037 0.074 0.000 0.803 161 A CB 0.377 19.409 19.000 0.054 0.000 1.043 161 A HN 0.574 nan 8.150 nan 0.000 0.488 162 M N 1.548 121.173 119.600 0.041 0.000 2.279 162 M HA 0.063 4.543 4.480 0.000 0.000 0.299 162 M C 1.832 178.114 176.300 -0.029 0.000 0.970 162 M CA 1.036 56.338 55.300 0.003 0.000 1.065 162 M CB -0.101 32.522 32.600 0.039 0.000 1.669 162 M HN 0.841 nan 8.290 nan 0.000 0.582 163 S N 0.255 115.958 115.700 0.005 0.000 2.440 163 S HA -0.119 4.351 4.470 0.000 0.000 0.238 163 S C 1.129 175.740 174.600 0.018 0.000 1.010 163 S CA 1.502 59.710 58.200 0.012 0.000 0.972 163 S CB -0.653 62.564 63.200 0.028 0.000 0.774 163 S HN 0.634 nan 8.310 nan 0.000 0.501 164 D N 0.543 120.948 120.400 0.008 0.000 2.501 164 D HA 0.487 5.127 4.640 0.000 0.000 0.226 164 D C 1.371 177.659 176.300 -0.020 0.000 1.198 164 D CA 0.321 54.331 54.000 0.016 0.000 0.830 164 D CB 0.040 40.850 40.800 0.016 0.000 1.014 164 D HN 0.345 nan 8.370 nan 0.000 0.496 165 A N 0.277 123.047 122.820 -0.083 0.000 1.903 165 A HA -0.200 4.120 4.320 0.000 0.000 0.219 165 A C 0.388 177.738 177.584 -0.390 0.000 1.191 165 A CA 0.934 52.804 52.037 -0.278 0.000 0.638 165 A CB -0.965 17.759 19.000 -0.460 0.000 0.823 165 A HN 0.355 nan 8.150 nan 0.000 0.451 166 Y N 0.541 120.857 120.300 0.027 0.000 2.425 166 Y HA 0.379 4.929 4.550 0.000 0.000 0.347 166 Y C 0.108 176.048 175.900 0.066 0.000 0.976 166 Y CA -1.307 56.833 58.100 0.067 0.000 1.190 166 Y CB 0.039 38.543 38.460 0.073 0.000 1.136 166 Y HN 0.298 nan 8.280 nan 0.000 0.517 167 D N 2.848 123.338 120.400 0.150 0.000 2.570 167 D HA -0.099 4.541 4.640 0.000 0.000 0.243 167 D C 1.487 177.834 176.300 0.079 0.000 1.171 167 D CA 0.524 54.578 54.000 0.089 0.000 0.879 167 D CB 0.716 41.553 40.800 0.062 0.000 1.143 167 D HN 0.596 nan 8.370 nan 0.000 0.511 168 R N 2.968 123.504 120.500 0.061 0.000 2.081 168 R HA -0.168 4.172 4.340 0.000 0.000 0.235 168 R C 0.914 177.230 176.300 0.027 0.000 1.131 168 R CA 1.586 57.718 56.100 0.055 0.000 0.960 168 R CB 0.066 30.393 30.300 0.045 0.000 0.856 168 R HN 0.567 nan 8.270 nan 0.000 0.436 169 D N 0.195 120.595 120.400 -0.001 0.000 2.117 169 D HA -0.186 4.454 4.640 0.000 0.000 0.197 169 D C 1.907 178.163 176.300 -0.073 0.000 0.987 169 D CA 1.193 55.178 54.000 -0.026 0.000 0.829 169 D CB -0.114 40.666 40.800 -0.033 0.000 0.961 169 D HN 0.215 nan 8.370 nan 0.000 0.460 170 M N 0.444 119.956 119.600 -0.147 0.000 2.159 170 M HA -0.105 4.375 4.480 0.000 0.000 0.263 170 M C 2.164 178.332 176.300 -0.219 0.000 1.063 170 M CA 1.077 56.170 55.300 -0.344 0.000 1.110 170 M CB -0.875 31.286 32.600 -0.731 0.000 1.374 170 M HN 0.109 nan 8.290 nan 0.000 0.411 171 R N 0.188 120.659 120.500 -0.049 0.000 2.115 171 R HA -0.126 4.214 4.340 0.000 0.000 0.230 171 R C 1.890 178.274 176.300 0.140 0.000 1.111 171 R CA 1.450 57.584 56.100 0.056 0.000 0.976 171 R CB -0.488 29.890 30.300 0.130 0.000 0.870 171 R HN 0.430 nan 8.270 nan 0.000 0.445 172 Q N 0.785 120.649 119.800 0.107 0.000 2.046 172 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 172 Q C 2.009 178.078 176.000 0.116 0.000 0.975 172 Q CA 1.921 57.803 55.803 0.132 0.000 0.836 172 Q CB -0.002 28.774 28.738 0.062 0.000 0.896 172 Q HN 0.393 nan 8.270 nan 0.000 0.428 173 K N 0.494 120.913 120.400 0.032 0.000 2.097 173 K HA -0.124 4.196 4.320 0.000 0.000 0.206 173 K C 2.088 178.727 176.600 0.064 0.000 1.049 173 K CA 1.102 57.400 56.287 0.018 0.000 0.933 173 K CB -0.183 32.277 32.500 -0.067 0.000 0.717 173 K HN 0.155 nan 8.250 nan 0.000 0.442 174 A N 0.913 123.752 122.820 0.032 0.000 1.883 174 A HA -0.222 4.098 4.320 0.000 0.000 0.217 174 A C 1.742 179.480 177.584 0.257 0.000 1.186 174 A CA 1.687 53.790 52.037 0.111 0.000 0.624 174 A CB -0.806 18.202 19.000 0.015 0.000 0.822 174 A HN 0.339 nan 8.150 nan 0.000 0.444 175 H N -0.669 118.514 119.070 0.187 0.000 2.353 175 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 175 H C 2.611 178.057 175.328 0.196 0.000 1.090 175 H CA 1.688 57.833 56.048 0.160 0.000 1.327 175 H CB 0.072 29.878 29.762 0.073 0.000 1.383 175 H HN 0.478 nan 8.280 nan 0.000 0.508 176 S N -0.468 115.390 115.700 0.264 0.000 2.356 176 S HA -0.173 4.297 4.470 0.000 0.000 0.223 176 S C 2.183 176.899 174.600 0.194 0.000 1.032 176 S CA 1.672 59.982 58.200 0.184 0.000 1.005 176 S CB -0.318 62.954 63.200 0.120 0.000 0.867 176 S HN 0.482 nan 8.310 nan 0.000 0.449 177 T N 1.259 115.959 114.554 0.244 0.000 2.720 177 T HA -0.147 4.203 4.350 0.000 0.000 0.268 177 T C 1.327 176.199 174.700 0.287 0.000 1.037 177 T CA 1.029 63.295 62.100 0.277 0.000 1.144 177 T CB -0.327 68.763 68.868 0.369 0.000 0.864 177 T HN 0.572 nan 8.240 nan 0.000 0.444 178 W N 2.266 123.620 121.300 0.091 0.000 2.338 178 W HA -0.147 4.513 4.660 0.000 0.000 0.304 178 W C 1.895 178.357 176.519 -0.094 0.000 1.212 178 W CA 1.266 58.500 57.345 -0.184 0.000 1.264 178 W CB -0.153 29.134 29.460 -0.289 0.000 1.142 178 W HN 0.291 nan 8.180 nan 0.000 0.512 179 K N 0.062 120.551 120.400 0.149 0.000 2.097 179 K HA -0.211 4.109 4.320 0.000 0.000 0.206 179 K C 2.055 178.634 176.600 -0.036 0.000 1.049 179 K CA 1.621 57.934 56.287 0.045 0.000 0.933 179 K CB -0.501 32.058 32.500 0.098 0.000 0.717 179 K HN 0.273 nan 8.250 nan 0.000 0.442 180 Q N 0.255 120.052 119.800 -0.005 0.000 2.170 180 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 180 Q C 1.935 177.884 176.000 -0.086 0.000 0.976 180 Q CA 1.169 56.958 55.803 -0.023 0.000 0.858 180 Q CB -0.082 28.666 28.738 0.017 0.000 0.907 180 Q HN 0.365 nan 8.270 nan 0.000 0.433 181 M N -0.715 118.787 119.600 -0.164 0.000 2.549 181 M HA -0.004 4.476 4.480 0.000 0.000 0.260 181 M C 0.943 177.064 176.300 -0.299 0.000 1.076 181 M CA 0.871 56.012 55.300 -0.264 0.000 1.090 181 M CB 0.061 32.386 32.600 -0.458 0.000 1.418 181 M HN 0.394 nan 8.290 nan 0.000 0.486 182 G N 1.608 110.248 108.800 -0.267 0.000 2.273 182 G HA2 -0.200 3.760 3.960 0.000 0.000 0.280 182 G HA3 -0.200 3.760 3.960 0.000 0.000 0.280 182 G C -0.345 174.381 174.900 -0.291 0.000 1.047 182 G CA -0.110 44.859 45.100 -0.218 0.000 0.869 182 G HN 0.414 nan 8.290 nan 0.000 0.502 183 E N -0.340 119.562 120.200 -0.497 0.000 2.338 183 E HA 0.209 4.559 4.350 0.000 0.000 0.272 183 E C 1.572 178.031 176.600 -0.235 0.000 1.029 183 E CA -0.230 55.850 56.400 -0.533 0.000 0.872 183 E CB 0.657 29.642 29.700 -1.192 0.000 1.015 183 E HN 0.663 nan 8.360 nan 0.000 0.417 184 Q N 1.478 121.198 119.800 -0.133 0.000 1.990 184 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 184 Q C 0.718 176.742 176.000 0.041 0.000 0.980 184 Q CA 1.037 56.817 55.803 -0.038 0.000 0.832 184 Q CB -0.088 28.631 28.738 -0.032 0.000 0.897 184 Q HN 0.157 nan 8.270 nan 0.000 0.427 185 R N 2.262 122.812 120.500 0.084 0.000 2.442 185 R HA -0.006 4.334 4.340 0.000 0.000 0.291 185 R C -0.568 175.918 176.300 0.309 0.000 1.069 185 R CA 0.164 56.353 56.100 0.149 0.000 1.022 185 R CB 0.456 30.832 30.300 0.127 0.000 0.976 185 R HN 0.024 nan 8.270 nan 0.000 0.443 186 E N 2.956 123.273 120.200 0.195 0.000 2.415 186 E HA -0.044 4.306 4.350 0.000 0.000 0.262 186 E C -0.399 176.142 176.600 -0.099 0.000 1.038 186 E CA -0.374 56.127 56.400 0.170 0.000 0.921 186 E CB 0.511 30.255 29.700 0.073 0.000 0.950 186 E HN 0.380 nan 8.360 nan 0.000 0.438 187 L N 4.256 125.155 121.223 -0.539 0.000 2.433 187 L HA -0.016 4.324 4.340 0.000 0.000 0.275 187 L C 0.212 176.790 176.870 -0.486 0.000 1.128 187 L CA 0.252 54.392 54.840 -1.166 0.000 0.875 187 L CB 0.232 41.372 42.059 -1.531 0.000 1.171 187 L HN 0.248 nan 8.230 nan 0.000 0.463 188 Q N 4.025 123.543 119.800 -0.470 0.000 2.471 188 Q HA 0.347 4.687 4.340 0.000 0.000 0.223 188 Q C -0.460 175.430 176.000 -0.183 0.000 1.045 188 Q CA -0.039 55.584 55.803 -0.300 0.000 0.956 188 Q CB 0.902 29.270 28.738 -0.616 0.000 1.249 188 Q HN 0.762 nan 8.270 nan 0.000 0.549 189 E N -1.719 118.477 120.200 -0.006 0.000 2.375 189 E HA 0.610 4.960 4.350 0.000 0.000 0.280 189 E C -1.175 175.531 176.600 0.178 0.000 0.972 189 E CA -0.324 56.119 56.400 0.071 0.000 0.782 189 E CB 1.542 31.322 29.700 0.134 0.000 1.229 189 E HN 0.687 nan 8.360 nan 0.000 0.439 190 G N 0.788 109.672 108.800 0.140 0.000 2.336 190 G HA2 0.243 4.203 3.960 0.000 0.000 0.286 190 G HA3 0.243 4.203 3.960 0.000 0.000 0.286 190 G C -1.305 173.655 174.900 0.100 0.000 1.269 190 G CA -0.482 44.713 45.100 0.158 0.000 0.873 190 G HN 0.406 nan 8.290 nan 0.000 0.494 191 T N 0.523 115.143 114.554 0.110 0.000 2.799 191 T HA 0.510 4.860 4.350 0.000 0.000 0.286 191 T C -1.145 173.652 174.700 0.162 0.000 0.973 191 T CA 0.070 62.231 62.100 0.101 0.000 1.035 191 T CB 1.272 70.188 68.868 0.081 0.000 0.932 191 T HN 0.536 nan 8.240 nan 0.000 0.469 192 Y N 3.647 123.974 120.300 0.045 0.000 2.328 192 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 192 Y C -0.491 175.458 175.900 0.082 0.000 1.008 192 Y CA -0.886 57.254 58.100 0.068 0.000 1.129 192 Y CB 0.898 39.384 38.460 0.044 0.000 1.185 192 Y HN 0.454 nan 8.280 nan 0.000 0.476 193 V N 8.890 128.578 119.914 -0.377 0.000 2.435 193 V HA 0.437 4.557 4.120 0.000 0.000 0.290 193 V C -0.705 175.091 176.094 -0.496 0.000 1.030 193 V CA -0.747 61.386 62.300 -0.279 0.000 0.881 193 V CB 1.307 33.047 31.823 -0.139 0.000 0.983 193 V HN 0.915 nan 8.190 nan 0.000 0.445 194 M N 7.484 126.941 119.600 -0.239 0.000 2.336 194 M HA 0.590 5.070 4.480 0.000 0.000 0.342 194 M C -1.647 174.622 176.300 -0.051 0.000 1.128 194 M CA -0.538 54.690 55.300 -0.121 0.000 1.016 194 M CB 1.455 34.083 32.600 0.047 0.000 1.665 194 M HN 0.704 nan 8.290 nan 0.000 0.445 195 L N 2.547 123.776 121.223 0.010 0.000 2.303 195 L HA 0.796 5.136 4.340 0.000 0.000 0.256 195 L C 0.780 177.715 176.870 0.110 0.000 1.034 195 L CA -0.640 54.227 54.840 0.046 0.000 0.832 195 L CB 0.034 42.107 42.059 0.023 0.000 1.403 195 L HN 0.698 nan 8.230 nan 0.000 0.419 196 G N -0.810 108.053 108.800 0.105 0.000 2.404 196 G HA2 0.386 4.346 3.960 0.000 0.000 0.215 196 G HA3 0.386 4.346 3.960 0.000 0.000 0.215 196 G C 0.751 175.743 174.900 0.153 0.000 1.174 196 G CA 0.866 46.045 45.100 0.132 0.000 0.780 196 G HN 1.446 nan 8.290 nan 0.000 0.537 197 G N 0.134 108.962 108.800 0.046 0.000 2.642 197 G HA2 -0.134 3.826 3.960 0.000 0.000 0.231 197 G HA3 -0.134 3.826 3.960 0.000 0.000 0.231 197 G C -1.028 173.811 174.900 -0.101 0.000 1.338 197 G CA 0.222 45.273 45.100 -0.081 0.000 0.883 197 G HN 0.428 nan 8.290 nan 0.000 0.570 198 P HA 0.082 nan 4.420 nan 0.000 0.245 198 P C 0.581 177.510 177.300 -0.618 0.000 1.206 198 P CA 0.588 63.301 63.100 -0.645 0.000 0.781 198 P CB -0.255 31.003 31.700 -0.737 0.000 0.994 199 N N 0.624 119.093 118.700 -0.384 0.000 2.444 199 N HA 0.004 4.744 4.740 0.000 0.000 0.255 199 N C -0.526 174.768 175.510 -0.360 0.000 1.255 199 N CA -0.155 52.694 53.050 -0.335 0.000 0.933 199 N CB 0.484 38.884 38.487 -0.144 0.000 1.143 199 N HN -0.187 nan 8.380 nan 0.000 0.453 200 F N 0.213 120.130 119.950 -0.056 0.000 2.380 200 F HA 0.201 4.729 4.527 0.000 0.000 0.325 200 F C 0.928 176.716 175.800 -0.019 0.000 1.136 200 F CA -0.520 57.461 58.000 -0.030 0.000 1.171 200 F CB 0.405 39.395 39.000 -0.016 0.000 1.230 200 F HN 0.410 nan 8.300 nan 0.000 0.554 201 E N -0.112 120.216 120.200 0.214 0.000 2.404 201 E HA 0.213 4.563 4.350 0.000 0.000 0.261 201 E C 0.177 176.827 176.600 0.083 0.000 1.074 201 E CA -0.214 56.251 56.400 0.108 0.000 0.917 201 E CB 0.136 29.887 29.700 0.086 0.000 0.965 201 E HN 0.587 nan 8.360 nan 0.000 0.433 202 T N -1.949 112.636 114.554 0.053 0.000 2.847 202 T HA 0.174 4.524 4.350 0.000 0.000 0.279 202 T C 1.205 175.922 174.700 0.030 0.000 0.984 202 T CA -0.812 61.311 62.100 0.038 0.000 0.988 202 T CB 0.759 69.644 68.868 0.027 0.000 1.040 202 T HN 0.123 nan 8.240 nan 0.000 0.528 203 V N 1.401 121.327 119.914 0.021 0.000 2.343 203 V HA -0.100 4.020 4.120 0.000 0.000 0.247 203 V C 3.110 179.211 176.094 0.013 0.000 1.051 203 V CA 2.276 64.584 62.300 0.014 0.000 1.036 203 V CB -1.638 30.191 31.823 0.009 0.000 0.654 203 V HN 1.073 nan 8.190 nan 0.000 0.451 204 A N -0.351 122.477 122.820 0.014 0.000 1.902 204 A HA -0.265 4.055 4.320 0.000 0.000 0.217 204 A C 2.165 179.759 177.584 0.016 0.000 1.181 204 A CA 2.020 54.065 52.037 0.013 0.000 0.623 204 A CB -0.490 18.518 19.000 0.013 0.000 0.818 204 A HN 0.629 nan 8.150 nan 0.000 0.443 205 E N -0.900 119.312 120.200 0.020 0.000 2.077 205 E HA -0.178 4.172 4.350 0.000 0.000 0.193 205 E C 2.091 178.703 176.600 0.020 0.000 0.989 205 E CA 1.277 57.691 56.400 0.023 0.000 0.800 205 E CB -0.374 29.343 29.700 0.028 0.000 0.746 205 E HN 0.684 nan 8.360 nan 0.000 0.452 206 C N 0.569 119.881 119.300 0.019 0.000 2.432 206 C HA -0.111 4.349 4.460 0.000 0.000 0.277 206 C C 2.557 177.549 174.990 0.004 0.000 1.249 206 C CA 0.631 59.656 59.018 0.013 0.000 1.725 206 C CB -0.879 26.868 27.740 0.012 0.000 2.028 206 C HN 0.402 nan 8.230 nan 0.000 0.477 207 R N 0.405 120.907 120.500 0.004 0.000 2.091 207 R HA -0.152 4.188 4.340 0.000 0.000 0.238 207 R C 2.236 178.538 176.300 0.003 0.000 1.136 207 R CA 1.399 57.499 56.100 -0.000 0.000 0.959 207 R CB -0.625 29.676 30.300 0.002 0.000 0.856 207 R HN 0.579 nan 8.270 nan 0.000 0.437 208 L N 1.036 122.265 121.223 0.010 0.000 2.017 208 L HA -0.197 4.143 4.340 0.000 0.000 0.208 208 L C 2.117 178.999 176.870 0.019 0.000 1.073 208 L CA 1.484 56.334 54.840 0.017 0.000 0.745 208 L CB -0.193 41.880 42.059 0.024 0.000 0.894 208 L HN 0.200 nan 8.230 nan 0.000 0.432 209 L N -0.338 120.895 121.223 0.015 0.000 2.046 209 L HA -0.228 4.112 4.340 0.000 0.000 0.208 209 L C 2.831 179.702 176.870 0.001 0.000 1.077 209 L CA 1.214 56.060 54.840 0.011 0.000 0.747 209 L CB -0.555 41.505 42.059 0.001 0.000 0.896 209 L HN 0.301 nan 8.230 nan 0.000 0.432 210 R N 0.713 121.207 120.500 -0.010 0.000 2.075 210 R HA -0.118 4.222 4.340 0.000 0.000 0.232 210 R C 1.981 178.272 176.300 -0.014 0.000 1.126 210 R CA 1.485 57.570 56.100 -0.025 0.000 0.963 210 R CB -0.566 29.712 30.300 -0.037 0.000 0.858 210 R HN 0.295 nan 8.270 nan 0.000 0.435 211 N N 0.374 119.072 118.700 -0.004 0.000 2.364 211 N HA -0.108 4.632 4.740 0.000 0.000 0.183 211 N C 1.332 176.852 175.510 0.016 0.000 1.022 211 N CA 1.015 54.067 53.050 0.003 0.000 0.883 211 N CB -0.017 38.474 38.487 0.007 0.000 0.965 211 N HN 0.308 nan 8.380 nan 0.000 0.438 212 L N -0.427 120.811 121.223 0.026 0.000 2.552 212 L HA 0.056 4.396 4.340 0.000 0.000 0.227 212 L C 1.166 178.063 176.870 0.045 0.000 1.146 212 L CA 0.423 55.291 54.840 0.047 0.000 0.858 212 L CB -0.283 41.818 42.059 0.070 0.000 0.969 212 L HN 0.212 nan 8.230 nan 0.000 0.451 213 G N -0.125 108.689 108.800 0.023 0.000 2.134 213 G HA2 -0.190 3.770 3.960 0.000 0.000 0.209 213 G HA3 -0.190 3.770 3.960 0.000 0.000 0.209 213 G C 0.227 175.137 174.900 0.017 0.000 0.993 213 G CA -0.087 45.024 45.100 0.019 0.000 0.669 213 G HN 0.455 nan 8.290 nan 0.000 0.519 214 A N -0.218 122.606 122.820 0.007 0.000 2.327 214 A HA 0.680 5.000 4.320 0.000 0.000 0.283 214 A C 0.917 178.487 177.584 -0.025 0.000 1.127 214 A CA 0.361 52.399 52.037 0.002 0.000 0.810 214 A CB 0.584 19.576 19.000 -0.014 0.000 1.066 214 A HN 0.146 nan 8.150 nan 0.000 0.492 215 D N 0.440 120.846 120.400 0.009 0.000 2.379 215 D HA 0.319 4.959 4.640 0.000 0.000 0.218 215 D C 0.543 176.892 176.300 0.082 0.000 1.006 215 D CA 1.394 55.376 54.000 -0.029 0.000 0.893 215 D CB 0.619 41.476 40.800 0.095 0.000 1.019 215 D HN 0.675 nan 8.370 nan 0.000 0.503 216 A N 0.506 123.409 122.820 0.139 0.000 2.539 216 A HA 0.572 4.892 4.320 0.000 0.000 0.296 216 A C -1.441 176.111 177.584 -0.054 0.000 1.073 216 A CA -0.559 51.574 52.037 0.160 0.000 0.700 216 A CB 2.437 21.636 19.000 0.332 0.000 1.296 216 A HN -0.066 nan 8.150 nan 0.000 0.405 217 V N 0.792 120.667 119.914 -0.065 0.000 2.656 217 V HA 0.934 5.054 4.120 0.000 0.000 0.307 217 V C 0.155 176.181 176.094 -0.113 0.000 1.051 217 V CA 0.724 62.900 62.300 -0.206 0.000 0.893 217 V CB 1.761 33.541 31.823 -0.071 0.000 0.999 217 V HN 1.913 nan 8.190 nan 0.000 0.426 218 G N 4.486 113.143 108.800 -0.239 0.000 2.663 218 G HA2 0.511 4.471 3.960 0.000 0.000 0.299 218 G HA3 0.511 4.471 3.960 0.000 0.000 0.299 218 G C -0.832 174.173 174.900 0.174 0.000 1.372 218 G CA -0.648 44.535 45.100 0.139 0.000 0.781 218 G HN 0.684 nan 8.290 nan 0.000 0.491 219 M N 1.363 121.158 119.600 0.324 0.000 2.778 219 M HA 0.357 4.837 4.480 0.000 0.000 0.359 219 M C 0.425 176.964 176.300 0.398 0.000 1.216 219 M CA -0.325 55.178 55.300 0.339 0.000 0.935 219 M CB 0.717 33.560 32.600 0.405 0.000 1.330 219 M HN 0.606 nan 8.290 nan 0.000 0.516 220 S N -2.664 113.268 115.700 0.387 0.000 3.003 220 S HA 0.650 5.120 4.470 0.000 0.000 0.313 220 S C 0.528 175.203 174.600 0.125 0.000 1.230 220 S CA 0.264 58.606 58.200 0.238 0.000 0.977 220 S CB 1.529 64.864 63.200 0.224 0.000 1.340 220 S HN 0.249 nan 8.310 nan 0.000 0.608 221 T N 0.287 114.816 114.554 -0.041 0.000 12.940 221 T HA -0.285 4.065 4.350 0.000 0.000 0.419 221 T C 1.426 176.036 174.700 -0.151 0.000 1.444 221 T CA 1.875 63.889 62.100 -0.144 0.000 2.373 221 T CB -2.314 66.364 68.868 -0.316 0.000 2.821 221 T HN 1.127 nan 8.240 nan 0.000 0.696 222 V N 3.821 123.653 119.914 -0.136 0.000 2.277 222 V HA -0.218 3.902 4.120 0.000 0.000 0.253 222 V C 0.218 176.103 176.094 -0.348 0.000 1.067 222 V CA 2.833 64.953 62.300 -0.300 0.000 1.047 222 V CB -1.702 29.868 31.823 -0.421 0.000 0.649 222 V HN 0.574 nan 8.190 nan 0.000 0.447 223 P HA -0.165 nan 4.420 nan 0.000 0.217 223 P C 1.405 178.541 177.300 -0.274 0.000 1.150 223 P CA 1.547 64.349 63.100 -0.497 0.000 0.832 223 P CB 0.052 31.249 31.700 -0.839 0.000 0.787 224 E N -0.153 119.918 120.200 -0.215 0.000 2.072 224 E HA -0.086 4.264 4.350 0.000 0.000 0.191 224 E C 2.182 178.696 176.600 -0.145 0.000 0.985 224 E CA 0.889 57.190 56.400 -0.165 0.000 0.801 224 E CB -0.640 28.969 29.700 -0.152 0.000 0.750 224 E HN 0.026 nan 8.360 nan 0.000 0.452 225 V N 1.302 121.134 119.914 -0.136 0.000 2.343 225 V HA -0.254 3.866 4.120 0.000 0.000 0.247 225 V C 2.209 178.247 176.094 -0.094 0.000 1.051 225 V CA 1.513 63.741 62.300 -0.121 0.000 1.036 225 V CB -0.394 31.381 31.823 -0.080 0.000 0.654 225 V HN 0.269 nan 8.190 nan 0.000 0.451 226 I N -0.393 120.130 120.570 -0.078 0.000 2.226 226 I HA -0.210 3.960 4.170 0.000 0.000 0.245 226 I C 2.363 178.453 176.117 -0.046 0.000 1.100 226 I CA 1.282 62.557 61.300 -0.042 0.000 1.374 226 I CB -0.334 37.623 38.000 -0.072 0.000 1.057 226 I HN 0.142 nan 8.210 nan 0.000 0.413 227 V N 0.836 120.695 119.914 -0.093 0.000 2.427 227 V HA -0.259 3.861 4.120 0.000 0.000 0.248 227 V C 2.654 178.701 176.094 -0.078 0.000 1.051 227 V CA 1.841 64.082 62.300 -0.099 0.000 1.048 227 V CB -0.879 30.849 31.823 -0.158 0.000 0.666 227 V HN 0.480 nan 8.190 nan 0.000 0.456 228 A N 0.054 122.818 122.820 -0.093 0.000 1.858 228 A HA -0.201 4.119 4.320 0.000 0.000 0.216 228 A C 2.337 179.892 177.584 -0.050 0.000 1.190 228 A CA 1.531 53.520 52.037 -0.080 0.000 0.617 228 A CB -0.473 18.475 19.000 -0.086 0.000 0.827 228 A HN 0.384 nan 8.150 nan 0.000 0.443 229 R N -0.703 119.770 120.500 -0.044 0.000 2.096 229 R HA -0.133 4.207 4.340 0.000 0.000 0.235 229 R C 2.123 178.431 176.300 0.014 0.000 1.127 229 R CA 1.519 57.603 56.100 -0.027 0.000 0.968 229 R CB -1.233 29.043 30.300 -0.040 0.000 0.861 229 R HN 0.866 nan 8.270 nan 0.000 0.440 230 H N 0.478 119.516 119.070 -0.053 0.000 2.387 230 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 230 H C 1.359 176.679 175.328 -0.014 0.000 1.090 230 H CA 1.876 57.905 56.048 -0.033 0.000 1.332 230 H CB 0.220 29.952 29.762 -0.051 0.000 1.386 230 H HN 0.331 nan 8.280 nan 0.000 0.516 231 C N -0.514 118.743 119.300 -0.073 0.000 2.625 231 C HA 0.554 5.014 4.460 0.000 0.000 0.285 231 C C 1.658 176.626 174.990 -0.037 0.000 1.279 231 C CA 0.256 59.233 59.018 -0.069 0.000 1.698 231 C CB -0.674 27.052 27.740 -0.023 0.000 1.821 231 C HN 0.747 nan 8.230 nan 0.000 0.600 232 G N 0.938 109.710 108.800 -0.047 0.000 2.141 232 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 232 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 232 G C -0.161 174.733 174.900 -0.011 0.000 0.982 232 G CA 0.201 45.285 45.100 -0.026 0.000 0.662 232 G HN 0.663 nan 8.290 nan 0.000 0.527 233 L N 0.413 121.627 121.223 -0.014 0.000 2.397 233 L HA 0.391 4.731 4.340 0.000 0.000 0.271 233 L C 1.367 178.235 176.870 -0.003 0.000 1.148 233 L CA -0.766 54.072 54.840 -0.004 0.000 0.825 233 L CB 0.855 42.908 42.059 -0.009 0.000 1.117 233 L HN 0.286 nan 8.230 nan 0.000 0.456 234 R N 2.282 122.796 120.500 0.023 0.000 2.389 234 R HA 0.465 4.805 4.340 0.000 0.000 0.295 234 R C -1.319 175.027 176.300 0.076 0.000 1.075 234 R CA -0.333 55.798 56.100 0.051 0.000 1.005 234 R CB 0.835 31.180 30.300 0.076 0.000 0.987 234 R HN 0.439 nan 8.270 nan 0.000 0.452 235 V N 6.018 125.976 119.914 0.073 0.000 2.735 235 V HA 0.635 4.755 4.120 0.000 0.000 0.310 235 V C -0.900 175.340 176.094 0.244 0.000 1.061 235 V CA -0.664 61.666 62.300 0.050 0.000 0.913 235 V CB 1.589 33.330 31.823 -0.138 0.000 1.005 235 V HN 0.797 nan 8.190 nan 0.000 0.428 236 F N 1.098 121.062 119.950 0.023 0.000 2.703 236 F HA 0.994 5.521 4.527 -0.000 0.000 0.308 236 F C -0.251 175.585 175.800 0.061 0.000 1.126 236 F CA -0.290 57.782 58.000 0.120 0.000 0.959 236 F CB 1.480 40.526 39.000 0.077 0.000 1.297 236 F HN 0.884 nan 8.300 nan 0.000 0.441 237 G N 0.787 109.667 108.800 0.134 0.000 2.488 237 G HA2 0.693 4.653 3.960 0.000 0.000 0.301 237 G HA3 0.693 4.653 3.960 0.000 0.000 0.301 237 G C -2.249 172.642 174.900 -0.015 0.000 1.339 237 G CA -0.372 44.614 45.100 -0.189 0.000 0.803 237 G HN 1.443 nan 8.290 nan 0.000 0.482 238 F N -1.701 118.206 119.950 -0.071 0.000 2.693 238 F HA 0.856 5.383 4.527 0.000 0.000 0.309 238 F C -0.539 175.218 175.800 -0.070 0.000 1.129 238 F CA -1.468 56.495 58.000 -0.063 0.000 0.948 238 F CB 1.397 40.389 39.000 -0.012 0.000 1.315 238 F HN 0.447 nan 8.300 nan 0.000 0.447 239 S N 1.794 117.626 115.700 0.221 0.000 2.472 239 S HA 0.641 5.111 4.470 0.000 0.000 0.303 239 S C -1.196 173.524 174.600 0.199 0.000 1.099 239 S CA -0.578 57.724 58.200 0.170 0.000 1.077 239 S CB 1.589 64.904 63.200 0.191 0.000 1.031 239 S HN 0.777 nan 8.310 nan 0.000 0.487 240 L N 4.806 126.145 121.223 0.192 0.000 2.260 240 L HA 0.456 4.796 4.340 0.000 0.000 0.289 240 L C -0.728 176.203 176.870 0.102 0.000 1.057 240 L CA -0.294 54.628 54.840 0.137 0.000 0.811 240 L CB 0.053 42.201 42.059 0.149 0.000 1.184 240 L HN 0.475 nan 8.230 nan 0.000 0.429 241 I N 5.691 126.291 120.570 0.049 0.000 2.471 241 I HA 0.038 4.208 4.170 0.000 0.000 0.294 241 I C 1.460 177.616 176.117 0.065 0.000 1.123 241 I CA 0.358 61.700 61.300 0.070 0.000 1.336 241 I CB -0.207 37.817 38.000 0.039 0.000 1.430 241 I HN 0.801 nan 8.210 nan 0.000 0.533 242 T N 2.444 117.045 114.554 0.078 0.000 3.065 242 T HA 0.112 4.462 4.350 0.000 0.000 0.252 242 T C 0.441 175.156 174.700 0.025 0.000 1.099 242 T CA -0.121 62.009 62.100 0.050 0.000 1.063 242 T CB -0.319 68.583 68.868 0.056 0.000 0.948 242 T HN 0.702 nan 8.240 nan 0.000 0.506 243 N N -1.220 117.500 118.700 0.034 0.000 2.935 243 N HA 0.454 5.194 4.740 0.000 0.000 0.248 243 N C -1.980 173.546 175.510 0.028 0.000 1.276 243 N CA -1.202 51.850 53.050 0.004 0.000 0.906 243 N CB 1.152 39.605 38.487 -0.057 0.000 1.564 243 N HN -0.202 nan 8.380 nan 0.000 0.500 244 K N 1.037 121.446 120.400 0.015 0.000 2.234 244 K HA 0.395 4.715 4.320 0.000 0.000 0.277 244 K C -1.061 175.537 176.600 -0.002 0.000 1.038 244 K CA -0.612 55.691 56.287 0.026 0.000 0.888 244 K CB 1.200 33.715 32.500 0.025 0.000 1.091 244 K HN 0.494 nan 8.250 nan 0.000 0.467 245 V N 5.323 125.240 119.914 0.004 0.000 2.637 245 V HA 0.078 4.198 4.120 0.000 0.000 0.296 245 V C 0.686 176.774 176.094 -0.010 0.000 1.046 245 V CA -0.652 61.643 62.300 -0.009 0.000 1.066 245 V CB 0.375 32.204 31.823 0.010 0.000 0.968 245 V HN 0.577 nan 8.190 nan 0.000 0.483 246 I N 5.522 126.082 120.570 -0.016 0.000 2.671 246 I HA -0.010 4.160 4.170 0.000 0.000 0.285 246 I C 0.787 176.901 176.117 -0.004 0.000 1.148 246 I CA 0.499 61.792 61.300 -0.011 0.000 1.386 246 I CB -0.251 37.742 38.000 -0.011 0.000 1.406 246 I HN 0.742 nan 8.210 nan 0.000 0.540 247 M N 4.189 123.785 119.600 -0.006 0.000 2.428 247 M HA 0.184 4.664 4.480 0.000 0.000 0.239 247 M C -0.538 175.760 176.300 -0.004 0.000 1.121 247 M CA 0.573 55.870 55.300 -0.005 0.000 1.019 247 M CB -0.069 32.524 32.600 -0.011 0.000 1.485 247 M HN 0.375 nan 8.290 nan 0.000 0.484 248 D N -0.410 119.988 120.400 -0.003 0.000 2.787 248 D HA 0.273 4.913 4.640 0.000 0.000 0.246 248 D C -0.682 175.618 176.300 -0.000 0.000 1.150 248 D CA -0.100 53.899 54.000 -0.002 0.000 0.864 248 D CB 1.488 42.287 40.800 -0.003 0.000 1.481 248 D HN -0.100 nan 8.370 nan 0.000 0.509 249 T N 1.771 116.325 114.554 0.001 0.000 2.822 249 T HA 0.043 4.393 4.350 0.000 0.000 0.288 249 T C 0.661 175.362 174.700 0.002 0.000 0.991 249 T CA 0.434 62.536 62.100 0.003 0.000 1.176 249 T CB 0.185 69.055 68.868 0.003 0.000 0.951 249 T HN 0.453 nan 8.240 nan 0.000 0.526 250 E N 1.336 121.537 120.200 0.002 0.000 3.070 250 E HA -0.165 4.185 4.350 0.000 0.000 0.285 250 E C 0.066 176.666 176.600 -0.001 0.000 0.972 250 E CA 0.645 57.046 56.400 0.001 0.000 0.915 250 E CB -1.794 27.907 29.700 0.002 0.000 1.466 250 E HN 0.643 nan 8.360 nan 0.000 0.432 251 S N 1.918 117.617 115.700 -0.002 0.000 3.900 251 S HA 0.019 4.489 4.470 0.000 0.000 0.248 251 S C -0.007 174.590 174.600 -0.005 0.000 1.310 251 S CA -0.262 57.936 58.200 -0.003 0.000 0.915 251 S CB 0.353 63.550 63.200 -0.004 0.000 1.588 251 S HN 0.171 nan 8.310 nan 0.000 0.472 252 Q N 1.244 121.041 119.800 -0.004 0.000 2.335 252 Q HA -0.194 4.146 4.340 0.000 0.000 0.364 252 Q C 0.490 176.484 176.000 -0.009 0.000 1.230 252 Q CA 1.142 56.942 55.803 -0.005 0.000 1.189 252 Q CB -1.491 27.244 28.738 -0.004 0.000 1.358 252 Q HN 0.939 nan 8.270 nan 0.000 0.302 253 G N 0.218 109.011 108.800 -0.011 0.000 2.355 253 G HA2 0.522 4.482 3.960 0.000 0.000 0.296 253 G HA3 0.522 4.482 3.960 0.000 0.000 0.296 253 G C -1.680 173.205 174.900 -0.025 0.000 1.507 253 G CA -0.589 44.499 45.100 -0.020 0.000 0.823 253 G HN 0.232 nan 8.290 nan 0.000 0.569 254 K N -0.994 119.381 120.400 -0.042 0.000 2.583 254 K HA 0.791 5.111 4.320 0.000 0.000 0.260 254 K C -0.234 176.294 176.600 -0.121 0.000 0.931 254 K CA -0.069 56.185 56.287 -0.055 0.000 0.849 254 K CB 1.105 33.595 32.500 -0.016 0.000 1.347 254 K HN 1.626 nan 8.250 nan 0.000 0.425 255 A N 2.140 124.820 122.820 -0.234 0.000 2.406 255 A HA 0.534 4.854 4.320 0.000 0.000 0.243 255 A C -0.412 176.873 177.584 -0.497 0.000 1.082 255 A CA 0.371 52.100 52.037 -0.514 0.000 0.786 255 A CB -0.419 17.988 19.000 -0.989 0.000 1.029 255 A HN 1.015 nan 8.150 nan 0.000 0.495 256 N N -1.820 116.611 118.700 -0.448 0.000 2.446 256 N HA 0.287 5.027 4.740 0.000 0.000 0.272 256 N C -0.271 175.284 175.510 0.075 0.000 1.127 256 N CA -0.625 52.389 53.050 -0.061 0.000 0.896 256 N CB 0.818 39.309 38.487 0.008 0.000 1.658 256 N HN 0.537 nan 8.380 nan 0.000 0.483 257 H N 0.251 119.450 119.070 0.214 0.000 2.489 257 H HA 0.006 4.562 4.556 0.000 0.000 0.293 257 H C 0.754 176.145 175.328 0.104 0.000 1.066 257 H CA 1.872 58.043 56.048 0.205 0.000 1.305 257 H CB 0.403 30.275 29.762 0.184 0.000 1.386 257 H HN 0.694 nan 8.280 nan 0.000 0.551 258 E N 0.325 120.569 120.200 0.074 0.000 2.028 258 E HA -0.180 4.170 4.350 0.000 0.000 0.191 258 E C 2.271 178.845 176.600 -0.043 0.000 0.988 258 E CA 1.543 57.942 56.400 -0.001 0.000 0.799 258 E CB -0.283 29.434 29.700 0.030 0.000 0.755 258 E HN 0.871 nan 8.360 nan 0.000 0.447 259 E N 0.476 120.655 120.200 -0.036 0.000 2.153 259 E HA -0.150 4.200 4.350 0.000 0.000 0.194 259 E C 1.956 178.525 176.600 -0.052 0.000 0.988 259 E CA 1.324 57.698 56.400 -0.044 0.000 0.811 259 E CB -0.318 29.349 29.700 -0.055 0.000 0.746 259 E HN 0.050 nan 8.360 nan 0.000 0.466 260 V N 1.719 121.594 119.914 -0.065 0.000 2.261 260 V HA -0.273 3.847 4.120 0.000 0.000 0.246 260 V C 2.530 178.570 176.094 -0.090 0.000 1.047 260 V CA 1.878 64.146 62.300 -0.053 0.000 1.015 260 V CB -0.532 31.289 31.823 -0.002 0.000 0.642 260 V HN 0.305 nan 8.190 nan 0.000 0.446 261 L N -0.431 120.679 121.223 -0.188 0.000 2.046 261 L HA -0.192 4.148 4.340 0.000 0.000 0.208 261 L C 2.561 179.391 176.870 -0.067 0.000 1.077 261 L CA 1.708 56.458 54.840 -0.150 0.000 0.747 261 L CB -0.736 41.207 42.059 -0.193 0.000 0.896 261 L HN 0.379 nan 8.230 nan 0.000 0.432 262 E N 0.307 120.475 120.200 -0.054 0.000 2.118 262 E HA -0.224 4.126 4.350 0.000 0.000 0.195 262 E C 2.303 178.893 176.600 -0.016 0.000 0.992 262 E CA 1.172 57.556 56.400 -0.027 0.000 0.804 262 E CB -0.191 29.496 29.700 -0.022 0.000 0.741 262 E HN 0.515 nan 8.360 nan 0.000 0.458 263 A N 1.094 123.905 122.820 -0.016 0.000 1.930 263 A HA -0.060 4.260 4.320 0.000 0.000 0.217 263 A C 2.440 180.030 177.584 0.010 0.000 1.175 263 A CA 1.436 53.473 52.037 -0.000 0.000 0.627 263 A CB -1.011 17.992 19.000 0.005 0.000 0.815 263 A HN 0.358 nan 8.150 nan 0.000 0.443 264 G N -0.510 108.294 108.800 0.006 0.000 2.479 264 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 264 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 264 G C 1.557 176.468 174.900 0.017 0.000 1.115 264 G CA 1.370 46.481 45.100 0.018 0.000 0.757 264 G HN 0.462 nan 8.290 nan 0.000 0.560 265 K N -0.074 120.330 120.400 0.007 0.000 2.076 265 K HA 0.098 4.418 4.320 0.000 0.000 0.204 265 K C 2.431 179.037 176.600 0.010 0.000 1.051 265 K CA 0.851 57.142 56.287 0.007 0.000 0.949 265 K CB -0.425 32.076 32.500 0.001 0.000 0.726 265 K HN 0.409 nan 8.250 nan 0.000 0.443 266 Q N -0.181 119.624 119.800 0.009 0.000 2.079 266 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 266 Q C 1.204 177.213 176.000 0.014 0.000 0.974 266 Q CA 1.560 57.368 55.803 0.008 0.000 0.840 266 Q CB -0.013 28.728 28.738 0.006 0.000 0.898 266 Q HN 0.275 nan 8.270 nan 0.000 0.430 267 A N -0.363 122.472 122.820 0.024 0.000 2.307 267 A HA 0.370 4.690 4.320 0.000 0.000 0.218 267 A C 1.732 179.347 177.584 0.052 0.000 1.228 267 A CA 0.697 52.757 52.037 0.037 0.000 0.857 267 A CB -0.206 18.822 19.000 0.046 0.000 0.897 267 A HN 0.482 nan 8.150 nan 0.000 0.495 268 A N 0.248 123.094 122.820 0.042 0.000 1.835 268 A HA -0.232 4.088 4.320 0.000 0.000 0.215 268 A C 2.034 179.650 177.584 0.052 0.000 1.199 268 A CA 1.680 53.747 52.037 0.049 0.000 0.615 268 A CB -0.693 18.326 19.000 0.031 0.000 0.838 268 A HN 0.572 nan 8.150 nan 0.000 0.444 269 Q N -0.499 119.320 119.800 0.032 0.000 2.112 269 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 269 Q C 2.186 178.204 176.000 0.030 0.000 0.987 269 Q CA 1.647 57.465 55.803 0.024 0.000 0.858 269 Q CB -0.250 28.491 28.738 0.005 0.000 0.905 269 Q HN 0.511 nan 8.270 nan 0.000 0.420 270 K N 0.588 121.003 120.400 0.025 0.000 1.977 270 K HA -0.196 4.124 4.320 0.000 0.000 0.218 270 K C 2.125 178.780 176.600 0.091 0.000 1.051 270 K CA 1.711 58.009 56.287 0.018 0.000 0.953 270 K CB -0.428 32.088 32.500 0.027 0.000 0.727 270 K HN 0.212 nan 8.250 nan 0.000 0.445 271 L N 0.046 121.349 121.223 0.133 0.000 2.275 271 L HA -0.010 4.330 4.340 0.000 0.000 0.215 271 L C 1.888 178.901 176.870 0.238 0.000 1.119 271 L CA 1.476 56.440 54.840 0.207 0.000 0.790 271 L CB -0.738 41.446 42.059 0.208 0.000 0.919 271 L HN -0.001 nan 8.230 nan 0.000 0.443 272 E N 0.584 120.880 120.200 0.159 0.000 2.047 272 E HA -0.166 4.184 4.350 0.000 0.000 0.191 272 E C 2.324 178.998 176.600 0.123 0.000 0.987 272 E CA 1.361 57.837 56.400 0.125 0.000 0.799 272 E CB -0.278 29.468 29.700 0.077 0.000 0.752 272 E HN 0.678 nan 8.360 nan 0.000 0.449 273 Q N -0.831 119.037 119.800 0.114 0.000 2.050 273 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 273 Q C 1.963 178.075 176.000 0.188 0.000 0.980 273 Q CA 1.162 57.026 55.803 0.103 0.000 0.840 273 Q CB -0.287 28.480 28.738 0.048 0.000 0.898 273 Q HN 0.239 nan 8.270 nan 0.000 0.424 274 F N 1.152 121.119 119.950 0.030 0.000 2.065 274 F HA -0.231 4.296 4.527 0.000 0.000 0.298 274 F C 2.054 177.920 175.800 0.111 0.000 1.112 274 F CA 1.049 59.087 58.000 0.062 0.000 1.212 274 F CB -0.604 38.430 39.000 0.057 0.000 0.975 274 F HN -0.176 nan 8.300 nan 0.000 0.476 275 V N -0.987 119.003 119.914 0.126 0.000 2.343 275 V HA -0.269 3.851 4.120 0.000 0.000 0.247 275 V C 2.686 178.811 176.094 0.052 0.000 1.051 275 V CA 1.897 64.235 62.300 0.063 0.000 1.036 275 V CB -1.085 30.827 31.823 0.148 0.000 0.654 275 V HN 0.457 nan 8.190 nan 0.000 0.451 276 S N -0.295 115.449 115.700 0.072 0.000 2.370 276 S HA -0.152 4.318 4.470 0.000 0.000 0.226 276 S C 1.922 176.553 174.600 0.052 0.000 1.033 276 S CA 1.701 59.934 58.200 0.055 0.000 1.011 276 S CB -0.313 62.919 63.200 0.054 0.000 0.852 276 S HN 0.521 nan 8.310 nan 0.000 0.457 277 L N 0.900 122.166 121.223 0.071 0.000 2.093 277 L HA -0.043 4.297 4.340 0.000 0.000 0.208 277 L C 2.356 179.253 176.870 0.045 0.000 1.085 277 L CA 0.937 55.820 54.840 0.072 0.000 0.755 277 L CB -0.556 41.578 42.059 0.125 0.000 0.904 277 L HN 0.327 nan 8.230 nan 0.000 0.435 278 L N -0.931 120.297 121.223 0.008 0.000 2.265 278 L HA -0.219 4.121 4.340 0.000 0.000 0.215 278 L C 2.695 179.586 176.870 0.035 0.000 1.117 278 L CA 0.581 55.412 54.840 -0.016 0.000 0.782 278 L CB -0.378 41.651 42.059 -0.050 0.000 0.914 278 L HN 0.341 nan 8.230 nan 0.000 0.441 279 M N -0.391 119.237 119.600 0.048 0.000 2.108 279 M HA -0.202 4.278 4.480 0.000 0.000 0.261 279 M C 2.582 178.902 176.300 0.032 0.000 1.066 279 M CA 2.024 57.354 55.300 0.049 0.000 1.107 279 M CB -1.400 31.221 32.600 0.036 0.000 1.356 279 M HN 0.302 nan 8.290 nan 0.000 0.406 280 A N -0.715 122.119 122.820 0.024 0.000 1.972 280 A HA -0.090 4.230 4.320 0.000 0.000 0.219 280 A C 2.456 180.043 177.584 0.005 0.000 1.169 280 A CA 1.985 54.032 52.037 0.017 0.000 0.635 280 A CB -0.659 18.353 19.000 0.020 0.000 0.810 280 A HN 0.508 nan 8.150 nan 0.000 0.446 281 S N -0.504 115.192 115.700 -0.007 0.000 2.470 281 S HA 0.164 4.634 4.470 0.000 0.000 0.225 281 S C 0.706 175.272 174.600 -0.056 0.000 1.006 281 S CA -0.105 58.074 58.200 -0.036 0.000 0.934 281 S CB -0.322 62.841 63.200 -0.062 0.000 0.778 281 S HN 0.506 nan 8.310 nan 0.000 0.517 282 I N 4.550 125.100 120.570 -0.033 0.000 2.662 282 I HA 0.057 4.227 4.170 0.000 0.000 0.285 282 I C -1.801 174.314 176.117 -0.004 0.000 1.161 282 I CA -1.554 59.737 61.300 -0.015 0.000 1.415 282 I CB 0.235 38.279 38.000 0.073 0.000 1.385 282 I HN 0.087 nan 8.210 nan 0.000 0.552 283 P HA 0.313 nan 4.420 nan 0.000 0.274 283 P C -0.138 177.168 177.300 0.010 0.000 1.260 283 P CA 0.002 63.100 63.100 -0.003 0.000 0.793 283 P CB 1.086 32.781 31.700 -0.009 0.000 1.048 284 V N 0.000 119.919 119.914 0.009 0.000 2.409 284 V HA 0.000 4.120 4.120 0.000 0.000 0.244 284 V CA 0.000 62.307 62.300 0.012 0.000 1.235 284 V CB 0.000 31.833 31.823 0.017 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556