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 3ezy_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLRIGVIGLG RIGTIHAENL KMIDDAILYA ISDVREDRLR EMKEKLGVEK DATA SEQUENCE AYKDPHELIE DPNVDAVLVC SSTNTHSELV IACAKAKKHV FCEKPLSLNL DATA SEQUENCE ADVDRMIEET KKADVILFTG FNRRFDRNFK KLKEAVENGT IGKPHVLRIT DATA SEQUENCE SRDPAPPPLD YIRVSGGIFL DMTIHDFDMA RYIMGEEVEE VFADGSVLVD DATA SEQUENCE EEIGKAGDVD TAVVVLRFKS GALGVIDNSR RAVYGYDQRI EVFGSKGRIF DATA SEQUENCE ADNVRETTVV LTDEQGDRGS RYLYFFLERY RDSYLEELKT FIKNVKSGEP DATA SEQUENCE PAVSGEDGKM ALLLGYAAKK SLEEKRSVKL EEVI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.581 174.600 -0.031 0.000 1.055 0 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 0 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 1 L N 1.772 122.974 121.223 -0.036 0.000 2.305 1 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 1 L C -0.176 176.679 176.870 -0.025 0.000 1.085 1 L CA 0.072 54.887 54.840 -0.041 0.000 0.813 1 L CB 0.351 42.373 42.059 -0.061 0.000 1.157 1 L HN 0.604 nan 8.230 nan 0.000 0.436 2 R N 6.076 126.554 120.500 -0.037 0.000 2.229 2 R HA 0.522 4.862 4.340 -0.000 0.000 0.328 2 R C -0.831 175.488 176.300 0.031 0.000 1.009 2 R CA -0.582 55.508 56.100 -0.017 0.000 0.864 2 R CB 0.921 31.127 30.300 -0.156 0.000 1.085 2 R HN 0.507 nan 8.270 nan 0.000 0.453 3 I N 1.838 122.458 120.570 0.083 0.000 2.412 3 I HA 0.359 4.529 4.170 -0.000 0.000 0.296 3 I C 0.780 176.977 176.117 0.133 0.000 0.987 3 I CA -0.478 60.878 61.300 0.093 0.000 1.180 3 I CB 1.781 39.816 38.000 0.058 0.000 1.340 3 I HN 0.667 nan 8.210 nan 0.000 0.455 4 G N 4.973 113.846 108.800 0.123 0.000 2.415 4 G HA2 0.569 4.529 3.960 -0.000 0.000 0.327 4 G HA3 0.569 4.529 3.960 -0.000 0.000 0.327 4 G C -0.981 173.958 174.900 0.065 0.000 1.182 4 G CA -0.302 44.874 45.100 0.126 0.000 0.924 4 G HN 0.324 nan 8.290 nan 0.000 0.470 5 V N 3.601 123.546 119.914 0.052 0.000 2.384 5 V HA 0.387 4.507 4.120 -0.000 0.000 0.287 5 V C -0.021 176.093 176.094 0.034 0.000 1.020 5 V CA -0.562 61.752 62.300 0.023 0.000 0.850 5 V CB 1.279 33.111 31.823 0.014 0.000 0.987 5 V HN 0.608 nan 8.190 nan 0.000 0.436 6 I N 4.262 124.846 120.570 0.024 0.000 2.321 6 I HA 0.719 4.889 4.170 -0.000 0.000 0.291 6 I C 0.713 176.851 176.117 0.034 0.000 0.998 6 I CA -0.158 61.158 61.300 0.026 0.000 1.227 6 I CB 1.460 39.464 38.000 0.005 0.000 1.368 6 I HN 0.869 nan 8.210 nan 0.000 0.466 7 G N 6.209 115.031 108.800 0.036 0.000 3.439 7 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 7 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 7 G C -0.764 174.151 174.900 0.025 0.000 1.075 7 G CA -0.932 44.190 45.100 0.038 0.000 0.926 7 G HN 0.590 nan 8.290 nan 0.000 0.485 8 L N 2.991 124.221 121.223 0.012 0.000 3.047 8 L HA 0.464 4.804 4.340 -0.000 0.000 0.242 8 L C 1.573 178.431 176.870 -0.019 0.000 1.315 8 L CA 0.014 54.852 54.840 -0.004 0.000 1.042 8 L CB 0.195 42.250 42.059 -0.006 0.000 1.420 8 L HN 0.745 nan 8.230 nan 0.000 0.517 9 G N -0.387 108.400 108.800 -0.022 0.000 2.494 9 G HA2 0.104 4.064 3.960 -0.000 0.000 0.270 9 G HA3 0.104 4.064 3.960 -0.000 0.000 0.270 9 G C 0.812 175.661 174.900 -0.085 0.000 1.423 9 G CA -0.351 44.720 45.100 -0.048 0.000 1.055 9 G HN 0.337 nan 8.290 nan 0.000 0.536 10 R N -1.178 119.240 120.500 -0.138 0.000 2.083 10 R HA -0.053 4.287 4.340 -0.000 0.000 0.237 10 R C 2.414 178.600 176.300 -0.190 0.000 1.137 10 R CA 1.498 57.478 56.100 -0.199 0.000 0.951 10 R CB -0.337 29.738 30.300 -0.374 0.000 0.851 10 R HN 0.571 nan 8.270 nan 0.000 0.434 11 I N -0.428 120.028 120.570 -0.190 0.000 2.400 11 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 11 I C 2.485 178.449 176.117 -0.256 0.000 1.109 11 I CA 0.965 62.098 61.300 -0.279 0.000 1.425 11 I CB -0.507 37.369 38.000 -0.207 0.000 1.094 11 I HN 0.360 nan 8.210 nan 0.000 0.425 12 G N 0.630 109.392 108.800 -0.063 0.000 2.442 12 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 12 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 12 G C 1.647 176.529 174.900 -0.030 0.000 1.141 12 G CA 1.574 46.685 45.100 0.018 0.000 0.763 12 G HN 0.275 nan 8.290 nan 0.000 0.554 13 T N 1.330 115.844 114.554 -0.067 0.000 2.708 13 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 13 T C 2.379 177.031 174.700 -0.079 0.000 1.037 13 T CA 1.049 63.114 62.100 -0.058 0.000 1.146 13 T CB -0.180 68.656 68.868 -0.054 0.000 0.865 13 T HN 0.269 nan 8.240 nan 0.000 0.435 14 I N 0.607 121.088 120.570 -0.148 0.000 2.118 14 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 14 I C 2.651 178.659 176.117 -0.182 0.000 1.070 14 I CA 1.488 62.677 61.300 -0.185 0.000 1.327 14 I CB -0.460 37.358 38.000 -0.303 0.000 1.034 14 I HN 0.334 nan 8.210 nan 0.000 0.405 15 H N 0.534 119.505 119.070 -0.166 0.000 2.321 15 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 15 H C 2.354 177.614 175.328 -0.114 0.000 1.087 15 H CA 1.664 57.609 56.048 -0.172 0.000 1.319 15 H CB -0.467 29.154 29.762 -0.235 0.000 1.379 15 H HN 0.392 nan 8.280 nan 0.000 0.501 16 A N 1.134 123.976 122.820 0.036 0.000 1.902 16 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 16 A C 2.350 179.933 177.584 -0.002 0.000 1.181 16 A CA 1.780 53.822 52.037 0.008 0.000 0.623 16 A CB -0.390 18.610 19.000 -0.000 0.000 0.818 16 A HN 0.469 nan 8.150 nan 0.000 0.443 17 E N -0.232 119.962 120.200 -0.011 0.000 2.106 17 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 17 E C 1.657 178.254 176.600 -0.005 0.000 0.984 17 E CA 0.976 57.370 56.400 -0.010 0.000 0.806 17 E CB -0.164 29.528 29.700 -0.013 0.000 0.750 17 E HN 0.507 nan 8.360 nan 0.000 0.458 18 N N 0.755 119.454 118.700 -0.003 0.000 2.289 18 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 18 N C 1.706 177.214 175.510 -0.002 0.000 1.016 18 N CA 0.623 53.675 53.050 0.003 0.000 0.872 18 N CB -0.125 38.372 38.487 0.016 0.000 0.973 18 N HN 0.159 nan 8.380 nan 0.000 0.433 19 L N 0.456 121.677 121.223 -0.005 0.000 2.187 19 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 19 L C 1.589 178.455 176.870 -0.006 0.000 1.100 19 L CA 1.046 55.881 54.840 -0.009 0.000 0.765 19 L CB -0.163 41.892 42.059 -0.006 0.000 0.904 19 L HN 0.001 nan 8.230 nan 0.000 0.437 20 K N -0.942 119.456 120.400 -0.003 0.000 2.362 20 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 20 K C 1.609 178.207 176.600 -0.004 0.000 1.046 20 K CA 1.027 57.312 56.287 -0.003 0.000 0.952 20 K CB -0.245 32.253 32.500 -0.003 0.000 0.753 20 K HN 0.148 nan 8.250 nan 0.000 0.466 21 M N -0.189 119.409 119.600 -0.004 0.000 2.495 21 M HA 0.239 4.719 4.480 -0.000 0.000 0.237 21 M C -0.496 175.799 176.300 -0.007 0.000 1.131 21 M CA 0.357 55.655 55.300 -0.003 0.000 1.032 21 M CB 0.500 33.100 32.600 -0.000 0.000 1.513 21 M HN -0.113 nan 8.290 nan 0.000 0.488 22 I N -0.277 120.286 120.570 -0.011 0.000 2.474 22 I HA 0.343 4.513 4.170 -0.000 0.000 0.294 22 I C -0.881 175.226 176.117 -0.017 0.000 1.005 22 I CA -0.957 60.333 61.300 -0.018 0.000 1.113 22 I CB 1.824 39.807 38.000 -0.029 0.000 1.289 22 I HN -0.113 nan 8.210 nan 0.000 0.436 23 D N 2.874 123.263 120.400 -0.018 0.000 2.299 23 D HA 0.314 4.954 4.640 -0.000 0.000 0.243 23 D C -0.660 175.627 176.300 -0.022 0.000 0.982 23 D CA 0.041 54.032 54.000 -0.016 0.000 0.924 23 D CB 1.178 41.971 40.800 -0.011 0.000 1.238 23 D HN 0.494 nan 8.370 nan 0.000 0.484 24 D N -0.481 119.908 120.400 -0.019 0.000 2.751 24 D HA -0.126 4.514 4.640 -0.000 0.000 0.233 24 D C -1.137 175.144 176.300 -0.031 0.000 1.149 24 D CA 1.173 55.159 54.000 -0.023 0.000 0.682 24 D CB -0.678 40.106 40.800 -0.026 0.000 1.068 24 D HN 0.365 nan 8.370 nan 0.000 0.429 25 A N 0.314 123.119 122.820 -0.025 0.000 2.398 25 A HA 0.744 5.064 4.320 -0.000 0.000 0.301 25 A C -0.229 177.354 177.584 -0.002 0.000 1.041 25 A CA -0.899 51.125 52.037 -0.023 0.000 0.711 25 A CB 1.107 20.085 19.000 -0.037 0.000 1.240 25 A HN 0.428 nan 8.150 nan 0.000 0.420 26 I N -0.179 120.401 120.570 0.016 0.000 2.740 26 I HA 0.750 4.920 4.170 -0.000 0.000 0.303 26 I C -0.795 175.360 176.117 0.064 0.000 1.044 26 I CA -1.197 60.126 61.300 0.038 0.000 1.064 26 I CB 1.813 39.846 38.000 0.055 0.000 1.249 26 I HN 0.464 nan 8.210 nan 0.000 0.433 27 L N 4.985 126.241 121.223 0.054 0.000 2.407 27 L HA 0.169 4.509 4.340 -0.000 0.000 0.282 27 L C -0.087 176.842 176.870 0.098 0.000 1.110 27 L CA 0.486 55.363 54.840 0.062 0.000 0.863 27 L CB -0.051 42.021 42.059 0.022 0.000 1.207 27 L HN 0.775 nan 8.230 nan 0.000 0.454 28 Y N 4.985 125.292 120.300 0.012 0.000 2.441 28 Y HA 0.607 5.157 4.550 -0.000 0.000 0.288 28 Y C 0.530 176.445 175.900 0.025 0.000 1.118 28 Y CA 0.422 58.533 58.100 0.018 0.000 1.215 28 Y CB 0.498 38.977 38.460 0.031 0.000 1.118 28 Y HN 0.595 nan 8.280 nan 0.000 0.547 29 A N 0.883 123.736 122.820 0.056 0.000 2.515 29 A HA 0.680 5.000 4.320 -0.000 0.000 0.298 29 A C -1.334 176.281 177.584 0.052 0.000 1.059 29 A CA -0.570 51.467 52.037 0.001 0.000 0.698 29 A CB 0.997 20.148 19.000 0.252 0.000 1.289 29 A HN 0.357 nan 8.150 nan 0.000 0.404 30 I N -1.366 119.213 120.570 0.015 0.000 2.892 30 I HA 0.913 5.083 4.170 -0.000 0.000 0.306 30 I C -0.401 175.761 176.117 0.075 0.000 1.078 30 I CA -0.777 60.544 61.300 0.035 0.000 1.032 30 I CB 2.302 40.297 38.000 -0.008 0.000 1.229 30 I HN 0.560 nan 8.210 nan 0.000 0.435 31 S N 1.774 117.519 115.700 0.076 0.000 2.536 31 S HA 0.651 5.121 4.470 -0.000 0.000 0.271 31 S C -1.715 172.916 174.600 0.052 0.000 1.134 31 S CA -0.299 57.957 58.200 0.092 0.000 0.897 31 S CB 1.715 64.986 63.200 0.118 0.000 1.094 31 S HN 0.957 nan 8.310 nan 0.000 0.473 32 D N 1.187 121.615 120.400 0.046 0.000 2.706 32 D HA 0.327 4.967 4.640 -0.000 0.000 0.225 32 D C 0.677 176.997 176.300 0.034 0.000 1.241 32 D CA -0.485 53.535 54.000 0.033 0.000 0.784 32 D CB 1.587 42.398 40.800 0.018 0.000 1.521 32 D HN 0.418 nan 8.370 nan 0.000 0.461 33 V N 0.149 120.081 119.914 0.031 0.000 3.306 33 V HA 0.336 4.456 4.120 -0.000 0.000 0.264 33 V C 0.721 176.829 176.094 0.022 0.000 1.149 33 V CA 0.471 62.789 62.300 0.031 0.000 1.143 33 V CB -0.623 31.219 31.823 0.032 0.000 0.767 33 V HN 0.324 nan 8.190 nan 0.000 0.476 34 R N 2.127 122.636 120.500 0.016 0.000 2.216 34 R HA 0.254 4.594 4.340 -0.000 0.000 0.332 34 R C 1.513 177.817 176.300 0.006 0.000 1.056 34 R CA 0.312 56.417 56.100 0.009 0.000 0.901 34 R CB 0.940 31.243 30.300 0.005 0.000 1.039 34 R HN 0.684 nan 8.270 nan 0.000 0.456 35 E N 2.932 123.136 120.200 0.005 0.000 2.077 35 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 35 E C 0.150 176.746 176.600 -0.006 0.000 0.989 35 E CA 1.304 57.705 56.400 0.001 0.000 0.800 35 E CB 0.076 29.777 29.700 0.002 0.000 0.746 35 E HN 0.559 nan 8.360 nan 0.000 0.452 36 D N 0.672 121.068 120.400 -0.006 0.000 2.149 36 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 36 D C 2.106 178.399 176.300 -0.012 0.000 0.972 36 D CA 0.815 54.809 54.000 -0.010 0.000 0.835 36 D CB -0.125 40.670 40.800 -0.008 0.000 0.966 36 D HN 0.047 nan 8.370 nan 0.000 0.476 37 R N 1.341 121.834 120.500 -0.010 0.000 2.097 37 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 37 R C 2.266 178.557 176.300 -0.015 0.000 1.135 37 R CA 0.993 57.086 56.100 -0.012 0.000 0.934 37 R CB -1.089 29.206 30.300 -0.008 0.000 0.846 37 R HN 0.104 nan 8.270 nan 0.000 0.431 38 L N 0.911 122.126 121.223 -0.013 0.000 1.990 38 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 38 L C 2.275 179.126 176.870 -0.032 0.000 1.072 38 L CA 2.024 56.852 54.840 -0.020 0.000 0.755 38 L CB -0.624 41.427 42.059 -0.013 0.000 0.889 38 L HN 0.205 nan 8.230 nan 0.000 0.432 39 R N -0.616 119.866 120.500 -0.030 0.000 2.094 39 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 39 R C 2.203 178.483 176.300 -0.033 0.000 1.137 39 R CA 2.093 58.172 56.100 -0.035 0.000 0.943 39 R CB -0.442 29.843 30.300 -0.027 0.000 0.850 39 R HN 0.528 nan 8.270 nan 0.000 0.433 40 E N -0.289 119.895 120.200 -0.027 0.000 2.077 40 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 40 E C 2.047 178.630 176.600 -0.028 0.000 0.989 40 E CA 1.152 57.537 56.400 -0.025 0.000 0.800 40 E CB 0.066 29.754 29.700 -0.020 0.000 0.746 40 E HN 0.218 nan 8.360 nan 0.000 0.452 41 M N 0.515 120.097 119.600 -0.029 0.000 2.254 41 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 41 M C 2.157 178.434 176.300 -0.039 0.000 1.066 41 M CA 1.155 56.437 55.300 -0.030 0.000 1.123 41 M CB -0.592 31.992 32.600 -0.026 0.000 1.388 41 M HN -0.004 nan 8.290 nan 0.000 0.425 42 K N 0.643 121.014 120.400 -0.048 0.000 2.026 42 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 42 K C 1.922 178.488 176.600 -0.056 0.000 1.048 42 K CA 1.528 57.776 56.287 -0.065 0.000 0.929 42 K CB 0.003 32.453 32.500 -0.082 0.000 0.713 42 K HN 0.335 nan 8.250 nan 0.000 0.439 43 E N 0.481 120.653 120.200 -0.046 0.000 2.072 43 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 43 E C 2.033 178.614 176.600 -0.033 0.000 0.982 43 E CA 0.864 57.240 56.400 -0.039 0.000 0.803 43 E CB 0.135 29.814 29.700 -0.034 0.000 0.755 43 E HN 0.193 nan 8.360 nan 0.000 0.453 44 K N 0.431 120.814 120.400 -0.029 0.000 2.032 44 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 44 K C 1.839 178.424 176.600 -0.025 0.000 1.048 44 K CA 1.121 57.394 56.287 -0.025 0.000 0.927 44 K CB 0.023 32.510 32.500 -0.022 0.000 0.712 44 K HN 0.176 nan 8.250 nan 0.000 0.441 45 L N -0.106 121.100 121.223 -0.029 0.000 2.607 45 L HA 0.197 4.537 4.340 -0.000 0.000 0.228 45 L C 0.699 177.550 176.870 -0.031 0.000 1.123 45 L CA 0.210 55.034 54.840 -0.027 0.000 0.890 45 L CB 0.302 42.346 42.059 -0.025 0.000 1.103 45 L HN 0.449 nan 8.230 nan 0.000 0.468 46 G N 1.550 110.327 108.800 -0.038 0.000 2.338 46 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.296 46 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.296 46 G C -0.005 174.861 174.900 -0.057 0.000 1.040 46 G CA 0.078 45.153 45.100 -0.042 0.000 1.004 46 G HN 0.127 nan 8.290 nan 0.000 0.509 47 V N -0.267 119.601 119.914 -0.078 0.000 2.546 47 V HA 0.297 4.417 4.120 -0.000 0.000 0.284 47 V C 1.616 177.606 176.094 -0.174 0.000 1.050 47 V CA 0.132 62.365 62.300 -0.113 0.000 0.981 47 V CB 1.571 33.326 31.823 -0.113 0.000 0.990 47 V HN 0.515 nan 8.190 nan 0.000 0.474 48 E N 2.158 122.211 120.200 -0.245 0.000 2.038 48 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 48 E C 0.377 176.740 176.600 -0.395 0.000 1.000 48 E CA 1.393 57.597 56.400 -0.327 0.000 0.803 48 E CB 0.166 29.578 29.700 -0.480 0.000 0.750 48 E HN 0.457 nan 8.360 nan 0.000 0.448 49 K N -0.601 119.481 120.400 -0.530 0.000 2.378 49 K HA 0.641 4.961 4.320 -0.000 0.000 0.252 49 K C -1.260 175.040 176.600 -0.501 0.000 0.931 49 K CA -0.628 55.319 56.287 -0.567 0.000 0.794 49 K CB 2.222 34.328 32.500 -0.655 0.000 1.181 49 K HN 0.016 nan 8.250 nan 0.000 0.425 50 A N 3.068 125.566 122.820 -0.537 0.000 2.343 50 A HA 0.697 5.017 4.320 -0.000 0.000 0.308 50 A C -1.656 175.682 177.584 -0.409 0.000 1.092 50 A CA -0.642 51.190 52.037 -0.342 0.000 0.751 50 A CB 0.616 19.502 19.000 -0.190 0.000 1.203 50 A HN 0.579 nan 8.150 nan 0.000 0.452 51 Y N 1.577 121.866 120.300 -0.019 0.000 2.350 51 Y HA 0.360 4.910 4.550 -0.000 0.000 0.338 51 Y C 1.194 177.096 175.900 0.003 0.000 0.961 51 Y CA -0.755 57.344 58.100 -0.002 0.000 1.100 51 Y CB 2.368 40.834 38.460 0.010 0.000 1.179 51 Y HN 0.800 nan 8.280 nan 0.000 0.454 52 K N 0.430 120.928 120.400 0.163 0.000 2.097 52 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 52 K C -0.010 176.654 176.600 0.107 0.000 1.050 52 K CA 1.234 57.583 56.287 0.103 0.000 0.938 52 K CB 0.185 32.729 32.500 0.074 0.000 0.718 52 K HN 0.494 nan 8.250 nan 0.000 0.442 53 D N 0.319 120.796 120.400 0.128 0.000 2.317 53 D HA 0.071 4.711 4.640 -0.000 0.000 0.234 53 D C -1.902 174.434 176.300 0.060 0.000 1.112 53 D CA -2.649 51.410 54.000 0.098 0.000 0.840 53 D CB 1.558 42.415 40.800 0.095 0.000 1.078 53 D HN -0.143 nan 8.370 nan 0.000 0.486 54 P HA -0.139 nan 4.420 nan 0.000 0.223 54 P C 1.089 178.285 177.300 -0.173 0.000 1.151 54 P CA 0.918 63.974 63.100 -0.074 0.000 0.787 54 P CB 0.246 31.870 31.700 -0.127 0.000 0.788 55 H N 0.305 119.342 119.070 -0.055 0.000 2.389 55 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 55 H C 1.978 177.218 175.328 -0.147 0.000 1.081 55 H CA 1.136 57.139 56.048 -0.075 0.000 1.345 55 H CB -0.221 29.514 29.762 -0.045 0.000 1.393 55 H HN 0.307 nan 8.280 nan 0.000 0.520 56 E N 0.633 120.769 120.200 -0.107 0.000 2.085 56 E HA -0.151 4.198 4.350 -0.000 0.000 0.194 56 E C 2.351 178.508 176.600 -0.738 0.000 0.994 56 E CA 0.565 56.740 56.400 -0.375 0.000 0.801 56 E CB -0.061 29.400 29.700 -0.398 0.000 0.743 56 E HN 0.280 nan 8.360 nan 0.000 0.453 57 L N 0.743 121.567 121.223 -0.664 0.000 1.994 57 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 57 L C 2.267 179.030 176.870 -0.178 0.000 1.071 57 L CA 1.273 55.853 54.840 -0.434 0.000 0.745 57 L CB -0.149 41.884 42.059 -0.043 0.000 0.892 57 L HN 0.120 nan 8.230 nan 0.000 0.431 58 I N -0.113 120.376 120.570 -0.135 0.000 2.264 58 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 58 I C 2.117 178.202 176.117 -0.053 0.000 1.111 58 I CA 1.543 62.801 61.300 -0.070 0.000 1.382 58 I CB -0.246 37.710 38.000 -0.072 0.000 1.060 58 I HN 0.356 nan 8.210 nan 0.000 0.418 59 E N -0.173 119.982 120.200 -0.075 0.000 2.435 59 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 59 E C 0.555 177.127 176.600 -0.047 0.000 1.029 59 E CA -0.077 56.293 56.400 -0.049 0.000 0.865 59 E CB 0.027 29.704 29.700 -0.037 0.000 0.833 59 E HN 0.280 nan 8.360 nan 0.000 0.510 60 D N 1.660 122.020 120.400 -0.067 0.000 2.472 60 D HA -0.056 4.584 4.640 -0.000 0.000 0.248 60 D C -1.447 174.863 176.300 0.016 0.000 1.174 60 D CA -1.323 52.688 54.000 0.018 0.000 0.883 60 D CB 1.073 41.951 40.800 0.129 0.000 1.149 60 D HN -0.007 nan 8.370 nan 0.000 0.488 61 P HA -0.065 nan 4.420 nan 0.000 0.233 61 P C 0.638 177.895 177.300 -0.071 0.000 1.167 61 P CA 0.392 63.478 63.100 -0.024 0.000 0.770 61 P CB 0.486 32.179 31.700 -0.013 0.000 0.837 62 N N -0.217 118.411 118.700 -0.119 0.000 2.446 62 N HA -0.002 4.737 4.740 -0.000 0.000 0.179 62 N C 0.406 175.705 175.510 -0.351 0.000 1.054 62 N CA 0.364 53.218 53.050 -0.326 0.000 0.905 62 N CB -0.102 37.977 38.487 -0.679 0.000 0.973 62 N HN 0.054 nan 8.380 nan 0.000 0.448 63 V N 2.812 122.627 119.914 -0.165 0.000 2.439 63 V HA 0.019 4.139 4.120 -0.000 0.000 0.271 63 V C 0.869 176.942 176.094 -0.035 0.000 1.040 63 V CA 0.077 62.343 62.300 -0.055 0.000 1.002 63 V CB 1.143 33.005 31.823 0.065 0.000 1.000 63 V HN 0.090 nan 8.190 nan 0.000 0.477 64 D N 3.444 123.831 120.400 -0.022 0.000 2.277 64 D HA 0.273 4.913 4.640 -0.000 0.000 0.209 64 D C 0.649 176.991 176.300 0.070 0.000 0.970 64 D CA 0.984 54.988 54.000 0.007 0.000 0.874 64 D CB 0.921 41.721 40.800 -0.001 0.000 0.982 64 D HN 0.646 nan 8.370 nan 0.000 0.504 65 A N 0.131 123.011 122.820 0.101 0.000 2.594 65 A HA 0.576 4.896 4.320 -0.000 0.000 0.295 65 A C -1.325 176.369 177.584 0.184 0.000 1.071 65 A CA -0.544 51.614 52.037 0.202 0.000 0.685 65 A CB 1.816 20.957 19.000 0.235 0.000 1.285 65 A HN -0.108 nan 8.150 nan 0.000 0.405 66 V N 1.639 121.672 119.914 0.198 0.000 2.656 66 V HA 0.481 4.601 4.120 -0.000 0.000 0.307 66 V C -0.651 175.466 176.094 0.039 0.000 1.051 66 V CA -0.424 61.934 62.300 0.096 0.000 0.893 66 V CB 1.748 33.603 31.823 0.054 0.000 0.999 66 V HN 0.733 nan 8.190 nan 0.000 0.426 67 L N 4.528 125.738 121.223 -0.022 0.000 2.264 67 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 67 L C -0.442 176.417 176.870 -0.018 0.000 1.039 67 L CA -0.686 54.115 54.840 -0.065 0.000 0.829 67 L CB 1.466 43.393 42.059 -0.221 0.000 1.211 67 L HN 0.357 nan 8.230 nan 0.000 0.427 68 V N 2.923 122.814 119.914 -0.038 0.000 2.372 68 V HA 0.053 4.173 4.120 -0.000 0.000 0.261 68 V C 0.428 176.465 176.094 -0.094 0.000 1.055 68 V CA -0.016 62.230 62.300 -0.090 0.000 0.930 68 V CB 0.810 32.525 31.823 -0.179 0.000 1.031 68 V HN 0.953 nan 8.190 nan 0.000 0.479 69 C N 3.475 122.786 119.300 0.018 0.000 2.994 69 C HA 0.317 4.777 4.460 -0.000 0.000 0.250 69 C C 1.278 176.351 174.990 0.139 0.000 1.814 69 C CA -0.580 58.493 59.018 0.092 0.000 1.730 69 C CB -1.293 26.516 27.740 0.114 0.000 3.258 69 C HN 0.870 nan 8.230 nan 0.000 0.472 70 S N 0.675 116.482 115.700 0.179 0.000 2.719 70 S HA 0.621 5.091 4.470 -0.000 0.000 0.285 70 S C 0.258 174.970 174.600 0.187 0.000 1.137 70 S CA -0.174 58.117 58.200 0.153 0.000 1.012 70 S CB 0.469 63.739 63.200 0.115 0.000 1.134 70 S HN 0.650 nan 8.310 nan 0.000 0.544 71 S N -0.114 115.626 115.700 0.067 0.000 2.563 71 S HA 0.079 4.549 4.470 -0.000 0.000 0.284 71 S C 1.071 175.506 174.600 -0.275 0.000 1.331 71 S CA -0.033 58.150 58.200 -0.029 0.000 1.047 71 S CB -0.245 62.947 63.200 -0.013 0.000 0.859 71 S HN 0.697 nan 8.310 nan 0.000 0.514 72 T N 2.541 116.835 114.554 -0.433 0.000 2.759 72 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 72 T C 1.762 176.180 174.700 -0.469 0.000 1.042 72 T CA 1.916 63.538 62.100 -0.798 0.000 1.140 72 T CB -0.801 67.856 68.868 -0.351 0.000 0.864 72 T HN 0.935 nan 8.240 nan 0.000 0.455 73 N N 1.869 120.436 118.700 -0.222 0.000 2.520 73 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 73 N C 1.451 176.926 175.510 -0.057 0.000 1.068 73 N CA 1.423 54.409 53.050 -0.107 0.000 0.911 73 N CB -0.928 37.521 38.487 -0.064 0.000 0.961 73 N HN 0.564 nan 8.380 nan 0.000 0.446 74 T N -4.709 109.810 114.554 -0.057 0.000 3.086 74 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 74 T C 1.280 176.050 174.700 0.117 0.000 1.074 74 T CA -0.075 62.047 62.100 0.037 0.000 0.988 74 T CB -0.614 68.287 68.868 0.055 0.000 0.988 74 T HN 0.297 nan 8.240 nan 0.000 0.530 75 H N 0.772 119.840 119.070 -0.004 0.000 2.326 75 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 75 H C 2.686 178.005 175.328 -0.015 0.000 1.081 75 H CA 1.035 57.072 56.048 -0.018 0.000 1.334 75 H CB 0.057 29.801 29.762 -0.029 0.000 1.385 75 H HN 0.381 nan 8.280 nan 0.000 0.504 76 S N 0.262 116.041 115.700 0.132 0.000 2.353 76 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 76 S C 2.123 176.761 174.600 0.063 0.000 1.035 76 S CA 1.664 59.909 58.200 0.075 0.000 1.025 76 S CB -0.205 63.028 63.200 0.055 0.000 0.902 76 S HN 0.504 nan 8.310 nan 0.000 0.440 77 E N 0.277 120.519 120.200 0.070 0.000 2.058 77 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 77 E C 2.157 178.803 176.600 0.077 0.000 0.997 77 E CA 1.491 57.942 56.400 0.085 0.000 0.801 77 E CB -0.281 29.485 29.700 0.111 0.000 0.746 77 E HN 0.561 nan 8.360 nan 0.000 0.450 78 L N 0.315 121.555 121.223 0.029 0.000 2.056 78 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 78 L C 2.628 179.483 176.870 -0.025 0.000 1.078 78 L CA 0.690 55.500 54.840 -0.050 0.000 0.749 78 L CB -0.323 41.695 42.059 -0.067 0.000 0.901 78 L HN 0.096 nan 8.230 nan 0.000 0.433 79 V N 0.151 120.062 119.914 -0.004 0.000 2.427 79 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 79 V C 2.295 178.398 176.094 0.014 0.000 1.051 79 V CA 1.648 63.943 62.300 -0.007 0.000 1.048 79 V CB -0.216 31.597 31.823 -0.018 0.000 0.666 79 V HN 0.314 nan 8.190 nan 0.000 0.456 80 I N 0.392 120.979 120.570 0.028 0.000 2.315 80 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 80 I C 2.652 178.794 176.117 0.042 0.000 1.117 80 I CA 1.324 62.644 61.300 0.034 0.000 1.404 80 I CB -0.582 37.441 38.000 0.039 0.000 1.071 80 I HN 0.281 nan 8.210 nan 0.000 0.419 81 A N 0.165 123.022 122.820 0.062 0.000 1.908 81 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 81 A C 2.457 180.063 177.584 0.036 0.000 1.181 81 A CA 1.963 54.049 52.037 0.083 0.000 0.627 81 A CB -1.252 17.840 19.000 0.154 0.000 0.818 81 A HN 0.551 nan 8.150 nan 0.000 0.445 82 C N -1.011 118.295 119.300 0.010 0.000 2.413 82 C HA 0.031 4.491 4.460 -0.000 0.000 0.276 82 C C 3.303 178.295 174.990 0.002 0.000 1.248 82 C CA 0.758 59.778 59.018 0.004 0.000 1.742 82 C CB -1.445 26.302 27.740 0.011 0.000 2.017 82 C HN 0.711 nan 8.230 nan 0.000 0.481 83 A N 0.682 123.508 122.820 0.011 0.000 1.902 83 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 83 A C 2.140 179.723 177.584 -0.002 0.000 1.181 83 A CA 1.526 53.566 52.037 0.005 0.000 0.623 83 A CB -0.342 18.668 19.000 0.016 0.000 0.818 83 A HN 0.551 nan 8.150 nan 0.000 0.443 84 K N -0.022 120.383 120.400 0.008 0.000 2.211 84 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 84 K C 1.806 178.405 176.600 -0.001 0.000 1.050 84 K CA 1.217 57.508 56.287 0.007 0.000 0.945 84 K CB -0.573 31.938 32.500 0.017 0.000 0.732 84 K HN 0.459 nan 8.250 nan 0.000 0.451 85 A N 0.848 123.666 122.820 -0.003 0.000 2.251 85 A HA 0.055 4.375 4.320 -0.000 0.000 0.209 85 A C 0.421 177.984 177.584 -0.036 0.000 1.187 85 A CA 0.158 52.187 52.037 -0.014 0.000 0.823 85 A CB -0.036 18.959 19.000 -0.008 0.000 0.846 85 A HN 0.189 nan 8.150 nan 0.000 0.486 86 K N -0.757 119.614 120.400 -0.047 0.000 3.167 86 K HA -0.109 4.211 4.320 -0.000 0.000 0.272 86 K C -1.038 175.475 176.600 -0.145 0.000 1.137 86 K CA 0.669 56.904 56.287 -0.087 0.000 0.800 86 K CB -1.367 31.089 32.500 -0.073 0.000 1.253 86 K HN 0.401 nan 8.250 nan 0.000 0.497 87 K N 1.131 121.463 120.400 -0.113 0.000 2.244 87 K HA 0.309 4.628 4.320 -0.000 0.000 0.260 87 K C -0.251 176.306 176.600 -0.070 0.000 0.951 87 K CA -0.677 55.547 56.287 -0.106 0.000 0.826 87 K CB 0.983 33.472 32.500 -0.017 0.000 1.108 87 K HN 0.172 nan 8.250 nan 0.000 0.433 88 H N 0.801 119.923 119.070 0.087 0.000 2.928 88 H HA 0.070 4.626 4.556 -0.000 0.000 0.338 88 H C -0.198 175.297 175.328 0.279 0.000 1.047 88 H CA 0.154 56.298 56.048 0.161 0.000 1.435 88 H CB 0.943 30.766 29.762 0.102 0.000 1.428 88 H HN 0.155 nan 8.280 nan 0.000 0.590 89 V N 6.132 126.307 119.914 0.435 0.000 2.638 89 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 89 V C -1.324 174.846 176.094 0.125 0.000 1.052 89 V CA -0.885 61.562 62.300 0.246 0.000 0.885 89 V CB 1.577 33.457 31.823 0.095 0.000 0.999 89 V HN 0.584 nan 8.190 nan 0.000 0.424 90 F N 7.362 127.062 119.950 -0.416 0.000 2.436 90 F HA 0.737 5.264 4.527 -0.000 0.000 0.340 90 F C -0.322 175.240 175.800 -0.396 0.000 1.113 90 F CA -0.358 57.234 58.000 -0.681 0.000 1.022 90 F CB 1.248 39.323 39.000 -1.542 0.000 1.128 90 F HN 0.713 nan 8.300 nan 0.000 0.466 91 C N 7.565 126.374 119.300 -0.819 0.000 2.369 91 C HA 0.443 4.903 4.460 -0.000 0.000 0.322 91 C C -0.106 174.373 174.990 -0.851 0.000 1.258 91 C CA -0.584 58.026 59.018 -0.679 0.000 1.487 91 C CB 0.246 27.697 27.740 -0.483 0.000 2.165 91 C HN 0.865 nan 8.230 nan 0.000 0.483 92 E N 3.313 123.189 120.200 -0.541 0.000 2.436 92 E HA 0.024 4.374 4.350 -0.000 0.000 0.262 92 E C 0.106 176.588 176.600 -0.197 0.000 1.063 92 E CA 0.306 56.568 56.400 -0.230 0.000 0.944 92 E CB 0.581 30.321 29.700 0.066 0.000 0.950 92 E HN 0.655 nan 8.360 nan 0.000 0.444 93 K N 3.869 124.212 120.400 -0.094 0.000 2.485 93 K HA 0.082 4.402 4.320 -0.000 0.000 0.277 93 K C -2.338 174.335 176.600 0.122 0.000 0.990 93 K CA -0.856 55.387 56.287 -0.074 0.000 0.994 93 K CB 0.160 32.667 32.500 0.012 0.000 0.906 93 K HN 0.215 nan 8.250 nan 0.000 0.488 94 P HA 0.138 nan 4.420 nan 0.000 0.287 94 P C 1.167 178.533 177.300 0.110 0.000 1.270 94 P CA -0.602 62.519 63.100 0.035 0.000 0.844 94 P CB 1.045 32.778 31.700 0.055 0.000 1.068 95 L N 0.072 121.296 121.223 0.001 0.000 1.978 95 L HA -0.147 4.193 4.340 -0.000 0.000 0.218 95 L C 1.447 178.408 176.870 0.152 0.000 1.075 95 L CA 2.078 56.940 54.840 0.038 0.000 0.767 95 L CB -0.553 41.488 42.059 -0.030 0.000 0.890 95 L HN 0.554 nan 8.230 nan 0.000 0.434 96 S N -2.968 112.783 115.700 0.085 0.000 2.587 96 S HA 0.366 4.836 4.470 -0.000 0.000 0.269 96 S C -0.100 174.533 174.600 0.056 0.000 1.154 96 S CA -0.780 57.456 58.200 0.060 0.000 0.824 96 S CB 1.115 64.350 63.200 0.058 0.000 1.118 96 S HN 0.125 nan 8.310 nan 0.000 0.462 97 L N 1.987 123.236 121.223 0.043 0.000 2.592 97 L HA 0.355 4.695 4.340 -0.000 0.000 0.227 97 L C 0.874 177.851 176.870 0.178 0.000 1.127 97 L CA 0.119 55.006 54.840 0.078 0.000 0.884 97 L CB -0.133 41.947 42.059 0.036 0.000 1.065 97 L HN 0.492 nan 8.230 nan 0.000 0.457 98 N N 0.947 119.720 118.700 0.121 0.000 2.476 98 N HA 0.075 4.815 4.740 -0.000 0.000 0.257 98 N C 0.676 176.235 175.510 0.083 0.000 0.970 98 N CA -0.290 52.820 53.050 0.101 0.000 0.938 98 N CB 2.103 40.619 38.487 0.049 0.000 1.144 98 N HN -0.007 nan 8.380 nan 0.000 0.500 99 L N 5.437 126.705 121.223 0.075 0.000 2.079 99 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 99 L C 2.081 178.963 176.870 0.020 0.000 1.081 99 L CA 2.117 56.987 54.840 0.049 0.000 0.752 99 L CB -0.486 41.570 42.059 -0.004 0.000 0.896 99 L HN 0.705 nan 8.230 nan 0.000 0.433 100 A N -1.032 121.789 122.820 0.002 0.000 1.898 100 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 100 A C 1.999 179.591 177.584 0.012 0.000 1.181 100 A CA 1.600 53.636 52.037 -0.000 0.000 0.620 100 A CB -0.765 18.229 19.000 -0.010 0.000 0.819 100 A HN 0.495 nan 8.150 nan 0.000 0.442 101 D N -0.070 120.342 120.400 0.020 0.000 2.133 101 D HA -0.130 4.509 4.640 -0.000 0.000 0.195 101 D C 2.034 178.352 176.300 0.029 0.000 0.997 101 D CA 1.536 55.552 54.000 0.026 0.000 0.840 101 D CB -0.417 40.402 40.800 0.032 0.000 0.947 101 D HN 0.219 nan 8.370 nan 0.000 0.452 102 V N 1.421 121.356 119.914 0.035 0.000 2.407 102 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 102 V C 1.918 178.026 176.094 0.024 0.000 1.055 102 V CA 1.589 63.908 62.300 0.032 0.000 1.049 102 V CB -0.340 31.508 31.823 0.043 0.000 0.662 102 V HN 0.083 nan 8.190 nan 0.000 0.455 103 D N -0.072 120.340 120.400 0.021 0.000 2.117 103 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 103 D C 2.435 178.744 176.300 0.015 0.000 0.987 103 D CA 1.115 55.124 54.000 0.015 0.000 0.829 103 D CB -0.193 40.612 40.800 0.009 0.000 0.961 103 D HN 0.407 nan 8.370 nan 0.000 0.460 104 R N -0.069 120.440 120.500 0.015 0.000 2.075 104 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 104 R C 2.497 178.808 176.300 0.019 0.000 1.126 104 R CA 0.778 56.888 56.100 0.016 0.000 0.963 104 R CB -0.266 30.044 30.300 0.016 0.000 0.858 104 R HN 0.237 nan 8.270 nan 0.000 0.435 105 M N 0.398 120.010 119.600 0.020 0.000 2.065 105 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 105 M C 2.311 178.623 176.300 0.019 0.000 1.069 105 M CA 1.830 57.142 55.300 0.019 0.000 1.110 105 M CB -0.408 32.201 32.600 0.015 0.000 1.328 105 M HN 0.090 nan 8.290 nan 0.000 0.405 106 I N -0.301 120.280 120.570 0.018 0.000 2.179 106 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 106 I C 2.402 178.533 176.117 0.023 0.000 1.088 106 I CA 1.395 62.707 61.300 0.021 0.000 1.357 106 I CB -0.387 37.625 38.000 0.019 0.000 1.051 106 I HN 0.295 nan 8.210 nan 0.000 0.409 107 E N 0.808 121.020 120.200 0.019 0.000 2.049 107 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 107 E C 2.153 178.764 176.600 0.019 0.000 1.007 107 E CA 1.559 57.970 56.400 0.018 0.000 0.809 107 E CB 0.065 29.774 29.700 0.014 0.000 0.749 107 E HN 0.356 nan 8.360 nan 0.000 0.450 108 E N -0.531 119.681 120.200 0.020 0.000 2.072 108 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 108 E C 2.337 178.951 176.600 0.023 0.000 0.985 108 E CA 1.763 58.175 56.400 0.019 0.000 0.801 108 E CB -0.564 29.148 29.700 0.020 0.000 0.750 108 E HN 0.511 nan 8.360 nan 0.000 0.452 109 T N -0.027 114.544 114.554 0.030 0.000 2.777 109 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 109 T C 1.970 176.696 174.700 0.043 0.000 1.040 109 T CA 1.414 63.538 62.100 0.041 0.000 1.141 109 T CB -0.086 68.816 68.868 0.056 0.000 0.868 109 T HN 0.056 nan 8.240 nan 0.000 0.444 110 K N 1.173 121.597 120.400 0.039 0.000 2.057 110 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 110 K C 2.494 179.112 176.600 0.030 0.000 1.049 110 K CA 1.350 57.660 56.287 0.038 0.000 0.931 110 K CB -0.160 32.360 32.500 0.032 0.000 0.714 110 K HN 0.258 nan 8.250 nan 0.000 0.440 111 K N 0.340 120.754 120.400 0.023 0.000 2.020 111 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 111 K C 1.761 178.370 176.600 0.015 0.000 1.050 111 K CA 1.707 58.004 56.287 0.017 0.000 0.929 111 K CB -0.300 32.208 32.500 0.014 0.000 0.714 111 K HN 0.270 nan 8.250 nan 0.000 0.443 112 A N 0.358 123.186 122.820 0.014 0.000 2.216 112 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 112 A C 0.359 177.947 177.584 0.006 0.000 1.160 112 A CA 1.301 53.340 52.037 0.004 0.000 0.725 112 A CB -0.413 18.584 19.000 -0.005 0.000 0.784 112 A HN 0.626 nan 8.150 nan 0.000 0.472 113 D N -1.657 118.758 120.400 0.026 0.000 2.746 113 D HA -0.132 4.508 4.640 -0.000 0.000 0.236 113 D C -0.073 176.268 176.300 0.069 0.000 1.129 113 D CA 1.006 55.033 54.000 0.046 0.000 0.691 113 D CB -1.805 39.017 40.800 0.036 0.000 1.077 113 D HN 0.921 nan 8.370 nan 0.000 0.432 114 V N -2.245 117.714 119.914 0.075 0.000 2.919 114 V HA 0.649 4.769 4.120 -0.000 0.000 0.316 114 V C 1.090 177.344 176.094 0.267 0.000 1.077 114 V CA -1.232 61.154 62.300 0.144 0.000 0.977 114 V CB 1.809 33.614 31.823 -0.029 0.000 1.039 114 V HN 0.127 nan 8.190 nan 0.000 0.441 115 I N 2.834 123.692 120.570 0.480 0.000 2.710 115 I HA 0.137 4.307 4.170 -0.000 0.000 0.286 115 I C -0.269 176.035 176.117 0.310 0.000 1.181 115 I CA 0.244 61.741 61.300 0.330 0.000 1.430 115 I CB 0.995 39.168 38.000 0.288 0.000 1.367 115 I HN 0.523 nan 8.210 nan 0.000 0.577 116 L N 8.776 130.132 121.223 0.222 0.000 2.316 116 L HA 0.453 4.793 4.340 -0.000 0.000 0.280 116 L C -1.312 175.659 176.870 0.169 0.000 1.006 116 L CA -0.047 54.889 54.840 0.161 0.000 0.836 116 L CB 0.868 42.969 42.059 0.070 0.000 1.221 116 L HN 0.359 nan 8.230 nan 0.000 0.418 117 F N 3.665 123.629 119.950 0.022 0.000 2.444 117 F HA 0.576 5.103 4.527 -0.000 0.000 0.342 117 F C 0.141 175.741 175.800 -0.334 0.000 1.121 117 F CA -0.309 57.685 58.000 -0.009 0.000 0.997 117 F CB 1.425 40.547 39.000 0.204 0.000 1.130 117 F HN 0.481 nan 8.300 nan 0.000 0.454 118 T N 4.328 118.758 114.554 -0.207 0.000 2.806 118 T HA 0.277 4.627 4.350 -0.000 0.000 0.290 118 T C 0.611 175.105 174.700 -0.343 0.000 0.966 118 T CA -0.322 61.541 62.100 -0.395 0.000 1.060 118 T CB 1.283 69.887 68.868 -0.441 0.000 0.927 118 T HN 0.814 nan 8.240 nan 0.000 0.485 119 G N 2.471 110.912 108.800 -0.597 0.000 3.316 119 G HA2 0.282 4.242 3.960 -0.000 0.000 0.255 119 G HA3 0.282 4.242 3.960 -0.000 0.000 0.255 119 G C -0.240 174.704 174.900 0.072 0.000 0.880 119 G CA -0.363 44.603 45.100 -0.222 0.000 1.956 119 G HN 0.601 nan 8.290 nan 0.000 0.634 120 F N 2.213 122.326 119.950 0.271 0.000 2.567 120 F HA 0.110 4.637 4.527 0.000 0.000 0.352 120 F C 1.791 177.800 175.800 0.348 0.000 1.229 120 F CA -1.853 56.307 58.000 0.267 0.000 1.228 120 F CB 0.139 39.212 39.000 0.122 0.000 1.568 120 F HN 0.446 nan 8.300 nan 0.000 0.634 121 N N 2.323 121.323 118.700 0.499 0.000 2.289 121 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 121 N C 1.414 177.085 175.510 0.268 0.000 1.016 121 N CA 0.976 54.245 53.050 0.365 0.000 0.872 121 N CB -0.198 38.211 38.487 -0.131 0.000 0.973 121 N HN 0.463 nan 8.380 nan 0.000 0.433 122 R N 0.544 121.153 120.500 0.181 0.000 2.237 122 R HA 0.111 4.451 4.340 -0.000 0.000 0.219 122 R C 2.000 178.402 176.300 0.170 0.000 1.080 122 R CA 0.434 56.653 56.100 0.197 0.000 0.995 122 R CB -0.190 30.241 30.300 0.217 0.000 0.875 122 R HN 0.331 nan 8.270 nan 0.000 0.462 123 R N -0.071 120.392 120.500 -0.061 0.000 2.241 123 R HA -0.088 4.252 4.340 -0.000 0.000 0.224 123 R C 0.678 176.700 176.300 -0.463 0.000 1.101 123 R CA 1.011 56.800 56.100 -0.519 0.000 0.995 123 R CB -0.006 29.576 30.300 -1.197 0.000 0.870 123 R HN 0.227 nan 8.270 nan 0.000 0.463 124 F N 0.083 120.085 119.950 0.086 0.000 2.653 124 F HA 0.130 4.657 4.527 -0.000 0.000 0.304 124 F C 0.700 176.518 175.800 0.030 0.000 1.092 124 F CA -0.861 57.190 58.000 0.085 0.000 1.279 124 F CB 0.190 39.250 39.000 0.100 0.000 1.044 124 F HN -0.137 nan 8.300 nan 0.000 0.564 125 D N 2.573 123.038 120.400 0.108 0.000 2.487 125 D HA -0.059 4.581 4.640 -0.000 0.000 0.243 125 D C 1.575 177.812 176.300 -0.105 0.000 1.154 125 D CA 0.079 54.022 54.000 -0.095 0.000 0.876 125 D CB 0.889 41.488 40.800 -0.334 0.000 1.161 125 D HN 0.414 nan 8.370 nan 0.000 0.478 126 R N 3.895 124.326 120.500 -0.115 0.000 2.127 126 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 126 R C 0.984 177.222 176.300 -0.104 0.000 1.134 126 R CA 0.901 56.959 56.100 -0.070 0.000 0.975 126 R CB -0.311 29.951 30.300 -0.063 0.000 0.865 126 R HN 0.372 nan 8.270 nan 0.000 0.447 127 N N 0.627 119.183 118.700 -0.239 0.000 2.135 127 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 127 N C 1.681 177.169 175.510 -0.038 0.000 1.027 127 N CA 1.237 54.160 53.050 -0.212 0.000 0.849 127 N CB -0.341 37.926 38.487 -0.365 0.000 1.002 127 N HN 0.163 nan 8.380 nan 0.000 0.425 128 F N 1.866 121.795 119.950 -0.035 0.000 2.134 128 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 128 F C 2.444 178.265 175.800 0.035 0.000 1.097 128 F CA 0.519 58.518 58.000 -0.002 0.000 1.264 128 F CB -0.951 38.065 39.000 0.027 0.000 1.001 128 F HN 0.029 nan 8.300 nan 0.000 0.479 129 K N 0.868 121.408 120.400 0.234 0.000 2.032 129 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 129 K C 2.230 178.873 176.600 0.071 0.000 1.048 129 K CA 1.843 58.229 56.287 0.165 0.000 0.927 129 K CB -0.136 32.441 32.500 0.128 0.000 0.712 129 K HN 0.064 nan 8.250 nan 0.000 0.441 130 K N 0.890 121.318 120.400 0.046 0.000 2.097 130 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 130 K C 2.034 178.637 176.600 0.006 0.000 1.049 130 K CA 1.286 57.582 56.287 0.016 0.000 0.933 130 K CB -0.249 32.251 32.500 0.000 0.000 0.717 130 K HN 0.278 nan 8.250 nan 0.000 0.442 131 L N 0.628 121.866 121.223 0.025 0.000 2.027 131 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 131 L C 2.475 179.319 176.870 -0.042 0.000 1.074 131 L CA 1.515 56.360 54.840 0.009 0.000 0.745 131 L CB -0.435 41.651 42.059 0.046 0.000 0.898 131 L HN 0.180 nan 8.230 nan 0.000 0.433 132 K N 0.411 120.767 120.400 -0.073 0.000 2.032 132 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 132 K C 1.818 178.310 176.600 -0.180 0.000 1.048 132 K CA 2.247 58.401 56.287 -0.222 0.000 0.927 132 K CB -0.185 32.021 32.500 -0.490 0.000 0.712 132 K HN 0.531 nan 8.250 nan 0.000 0.441 133 E N -0.086 120.049 120.200 -0.108 0.000 2.051 133 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 133 E C 2.032 178.594 176.600 -0.063 0.000 0.991 133 E CA 1.202 57.558 56.400 -0.073 0.000 0.799 133 E CB -0.179 29.502 29.700 -0.032 0.000 0.748 133 E HN 0.431 nan 8.360 nan 0.000 0.449 134 A N 0.906 123.696 122.820 -0.050 0.000 1.908 134 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 134 A C 2.512 180.059 177.584 -0.062 0.000 1.181 134 A CA 1.431 53.441 52.037 -0.044 0.000 0.627 134 A CB -0.812 18.171 19.000 -0.028 0.000 0.818 134 A HN 0.135 nan 8.150 nan 0.000 0.445 135 V N -0.009 119.858 119.914 -0.080 0.000 2.295 135 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 135 V C 2.561 178.594 176.094 -0.101 0.000 1.049 135 V CA 2.436 64.677 62.300 -0.097 0.000 1.024 135 V CB -0.723 31.029 31.823 -0.118 0.000 0.648 135 V HN 0.824 nan 8.190 nan 0.000 0.447 136 E N 0.405 120.540 120.200 -0.108 0.000 2.077 136 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 136 E C 1.866 178.423 176.600 -0.071 0.000 0.989 136 E CA 1.495 57.836 56.400 -0.098 0.000 0.800 136 E CB -0.140 29.495 29.700 -0.107 0.000 0.746 136 E HN 0.571 nan 8.360 nan 0.000 0.452 137 N N -0.274 118.389 118.700 -0.062 0.000 2.585 137 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 137 N C 1.053 176.534 175.510 -0.050 0.000 1.102 137 N CA 1.252 54.274 53.050 -0.048 0.000 0.920 137 N CB 0.323 38.787 38.487 -0.039 0.000 0.963 137 N HN 0.433 nan 8.380 nan 0.000 0.447 138 G N -1.165 107.598 108.800 -0.062 0.000 2.175 138 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.244 138 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.244 138 G C 1.130 175.988 174.900 -0.070 0.000 0.982 138 G CA 0.699 45.759 45.100 -0.066 0.000 0.641 138 G HN 0.327 nan 8.290 nan 0.000 0.527 139 T N 0.861 115.377 114.554 -0.064 0.000 2.803 139 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 139 T C 2.075 176.731 174.700 -0.074 0.000 1.052 139 T CA 1.840 63.906 62.100 -0.057 0.000 1.136 139 T CB -0.190 68.653 68.868 -0.042 0.000 0.864 139 T HN 1.087 nan 8.240 nan 0.000 0.467 140 I N -1.272 119.239 120.570 -0.099 0.000 3.941 140 I HA 0.602 4.772 4.170 -0.000 0.000 0.335 140 I C 1.069 177.064 176.117 -0.203 0.000 1.402 140 I CA -0.677 60.538 61.300 -0.142 0.000 1.112 140 I CB -0.670 37.247 38.000 -0.138 0.000 1.043 140 I HN 0.198 nan 8.210 nan 0.000 0.395 141 G N 1.637 110.341 108.800 -0.159 0.000 2.539 141 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 141 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 141 G C -0.214 174.579 174.900 -0.179 0.000 1.233 141 G CA 0.052 45.051 45.100 -0.170 0.000 0.936 141 G HN 0.676 nan 8.290 nan 0.000 0.571 142 K N 1.825 122.112 120.400 -0.189 0.000 2.339 142 K HA 0.475 4.795 4.320 -0.000 0.000 0.286 142 K C -2.254 174.218 176.600 -0.214 0.000 1.050 142 K CA -1.186 55.018 56.287 -0.138 0.000 0.956 142 K CB 0.675 33.160 32.500 -0.025 0.000 0.990 142 K HN 0.219 nan 8.250 nan 0.000 0.475 143 P HA 0.053 nan 4.420 nan 0.000 0.271 143 P C -0.695 176.644 177.300 0.065 0.000 1.216 143 P CA 0.096 63.115 63.100 -0.135 0.000 0.771 143 P CB 0.753 32.362 31.700 -0.152 0.000 0.864 144 H N 0.209 119.223 119.070 -0.093 0.000 2.426 144 H HA 0.250 4.806 4.556 -0.000 0.000 0.286 144 H C -0.093 175.312 175.328 0.128 0.000 0.990 144 H CA -0.027 56.035 56.048 0.024 0.000 1.237 144 H CB 0.869 30.663 29.762 0.053 0.000 1.466 144 H HN 0.099 nan 8.280 nan 0.000 0.525 145 V N 2.191 122.306 119.914 0.335 0.000 2.686 145 V HA 0.178 4.298 4.120 -0.000 0.000 0.306 145 V C -1.178 175.035 176.094 0.199 0.000 1.065 145 V CA -0.761 61.703 62.300 0.274 0.000 0.894 145 V CB 2.773 34.777 31.823 0.302 0.000 1.004 145 V HN 0.070 nan 8.190 nan 0.000 0.424 146 L N 5.184 126.509 121.223 0.170 0.000 2.317 146 L HA 0.745 5.085 4.340 -0.000 0.000 0.281 146 L C -0.292 176.665 176.870 0.145 0.000 1.024 146 L CA -0.009 54.913 54.840 0.138 0.000 0.810 146 L CB 1.264 43.416 42.059 0.155 0.000 1.240 146 L HN 0.713 nan 8.230 nan 0.000 0.427 147 R N 6.162 126.732 120.500 0.117 0.000 2.513 147 R HA 0.598 4.938 4.340 -0.000 0.000 0.301 147 R C -1.927 174.421 176.300 0.079 0.000 0.968 147 R CA -0.530 55.631 56.100 0.103 0.000 0.872 147 R CB 1.160 31.522 30.300 0.103 0.000 1.177 147 R HN 0.810 nan 8.270 nan 0.000 0.444 148 I N 2.777 123.381 120.570 0.057 0.000 2.498 148 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 148 I C -0.409 175.728 176.117 0.033 0.000 1.032 148 I CA -0.718 60.592 61.300 0.016 0.000 1.073 148 I CB 2.658 40.636 38.000 -0.036 0.000 1.251 148 I HN 0.450 nan 8.210 nan 0.000 0.426 149 T N 3.796 118.380 114.554 0.050 0.000 2.792 149 T HA 0.469 4.819 4.350 -0.000 0.000 0.280 149 T C -0.487 174.251 174.700 0.063 0.000 0.990 149 T CA -0.566 61.576 62.100 0.071 0.000 0.960 149 T CB 1.361 70.301 68.868 0.120 0.000 0.939 149 T HN 0.484 nan 8.240 nan 0.000 0.439 150 S N 3.505 119.234 115.700 0.049 0.000 2.779 150 S HA 0.484 4.954 4.470 -0.000 0.000 0.293 150 S C -0.479 174.153 174.600 0.054 0.000 1.150 150 S CA -0.934 57.303 58.200 0.062 0.000 1.057 150 S CB 0.942 64.166 63.200 0.040 0.000 1.021 150 S HN 0.546 nan 8.310 nan 0.000 0.485 151 R N 1.607 122.141 120.500 0.057 0.000 2.621 151 R HA 0.576 4.916 4.340 -0.000 0.000 0.292 151 R C -1.484 174.783 176.300 -0.055 0.000 0.969 151 R CA -1.001 55.089 56.100 -0.016 0.000 0.887 151 R CB 1.351 31.614 30.300 -0.062 0.000 1.180 151 R HN 0.368 nan 8.270 nan 0.000 0.450 152 D N 2.579 122.907 120.400 -0.121 0.000 2.229 152 D HA 0.192 4.832 4.640 -0.000 0.000 0.249 152 D C -1.500 174.524 176.300 -0.460 0.000 1.027 152 D CA -2.077 51.760 54.000 -0.272 0.000 0.923 152 D CB 1.563 42.293 40.800 -0.116 0.000 1.174 152 D HN 0.165 nan 8.370 nan 0.000 0.443 153 P HA 0.020 nan 4.420 nan 0.000 0.221 153 P C -0.377 176.680 177.300 -0.404 0.000 1.150 153 P CA 0.855 63.533 63.100 -0.703 0.000 0.800 153 P CB 0.561 31.537 31.700 -1.207 0.000 0.787 154 A N -1.029 121.606 122.820 -0.309 0.000 2.572 154 A HA 0.663 4.983 4.320 -0.000 0.000 0.295 154 A C -2.996 174.525 177.584 -0.105 0.000 1.072 154 A CA -1.679 50.259 52.037 -0.164 0.000 0.691 154 A CB 0.668 19.597 19.000 -0.119 0.000 1.291 154 A HN -0.200 nan 8.150 nan 0.000 0.404 155 P HA 0.414 nan 4.420 nan 0.000 0.272 155 P C -2.383 174.905 177.300 -0.019 0.000 1.230 155 P CA -0.780 62.303 63.100 -0.028 0.000 0.788 155 P CB -0.315 31.376 31.700 -0.016 0.000 0.949 156 P HA 0.278 nan 4.420 nan 0.000 0.275 156 P C -2.445 174.873 177.300 0.030 0.000 1.266 156 P CA -1.469 61.612 63.100 -0.030 0.000 0.793 156 P CB -1.261 30.396 31.700 -0.072 0.000 1.074 157 P HA 0.082 nan 4.420 nan 0.000 0.274 157 P C 1.090 178.449 177.300 0.098 0.000 1.231 157 P CA -0.385 62.747 63.100 0.054 0.000 0.790 157 P CB 0.449 32.172 31.700 0.039 0.000 0.951 158 L N 1.920 123.179 121.223 0.061 0.000 2.010 158 L HA -0.251 4.089 4.340 -0.000 0.000 0.219 158 L C 1.868 178.773 176.870 0.058 0.000 1.077 158 L CA 2.052 56.923 54.840 0.051 0.000 0.773 158 L CB -1.544 40.532 42.059 0.028 0.000 0.892 158 L HN 0.380 nan 8.230 nan 0.000 0.436 159 D N -2.002 118.435 120.400 0.061 0.000 2.133 159 D HA -0.295 4.345 4.640 -0.000 0.000 0.192 159 D C 2.108 178.446 176.300 0.064 0.000 1.001 159 D CA 1.719 55.751 54.000 0.053 0.000 0.844 159 D CB -0.335 40.502 40.800 0.062 0.000 0.944 159 D HN 0.498 nan 8.370 nan 0.000 0.447 160 Y N 0.856 121.151 120.300 -0.008 0.000 2.220 160 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 160 Y C 2.189 178.084 175.900 -0.009 0.000 1.129 160 Y CA 1.080 59.175 58.100 -0.009 0.000 1.161 160 Y CB -0.215 38.241 38.460 -0.007 0.000 0.997 160 Y HN -0.071 nan 8.280 nan 0.000 0.522 161 I N 0.327 120.935 120.570 0.064 0.000 2.208 161 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 161 I C 2.336 178.391 176.117 -0.105 0.000 1.097 161 I CA 1.581 62.871 61.300 -0.016 0.000 1.363 161 I CB -0.464 37.563 38.000 0.045 0.000 1.051 161 I HN 0.243 nan 8.210 nan 0.000 0.413 162 R N 0.424 120.881 120.500 -0.072 0.000 2.127 162 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 162 R C 1.747 177.982 176.300 -0.108 0.000 1.134 162 R CA 1.672 57.730 56.100 -0.070 0.000 0.975 162 R CB -0.376 29.900 30.300 -0.040 0.000 0.865 162 R HN 0.434 nan 8.270 nan 0.000 0.447 163 V N -1.683 118.123 119.914 -0.181 0.000 3.376 163 V HA 0.150 4.270 4.120 -0.000 0.000 0.313 163 V C 1.408 177.337 176.094 -0.274 0.000 1.393 163 V CA 0.516 62.701 62.300 -0.191 0.000 1.125 163 V CB 0.656 32.383 31.823 -0.160 0.000 1.037 163 V HN 0.161 nan 8.190 nan 0.000 0.440 164 S N -0.297 115.207 115.700 -0.327 0.000 2.524 164 S HA 0.403 4.873 4.470 -0.000 0.000 0.216 164 S C 1.826 176.322 174.600 -0.173 0.000 0.987 164 S CA 0.840 58.819 58.200 -0.369 0.000 0.909 164 S CB 0.318 63.275 63.200 -0.406 0.000 0.781 164 S HN 1.699 nan 8.310 nan 0.000 0.521 165 G N 0.596 109.326 108.800 -0.118 0.000 2.176 165 G HA2 0.215 4.175 3.960 -0.000 0.000 0.253 165 G HA3 0.215 4.175 3.960 -0.000 0.000 0.253 165 G C 0.988 175.858 174.900 -0.050 0.000 0.979 165 G CA 0.100 45.161 45.100 -0.065 0.000 0.641 165 G HN 1.919 nan 8.290 nan 0.000 0.530 166 G N -1.237 107.521 108.800 -0.070 0.000 2.757 166 G HA2 0.038 3.998 3.960 -0.000 0.000 0.638 166 G HA3 0.038 3.998 3.960 -0.000 0.000 0.638 166 G C 0.774 175.600 174.900 -0.124 0.000 1.344 166 G CA 0.034 45.085 45.100 -0.082 0.000 0.855 166 G HN 1.244 nan 8.290 nan 0.000 0.537 167 I N -0.375 120.035 120.570 -0.268 0.000 2.361 167 I HA -0.055 4.114 4.170 -0.000 0.000 0.251 167 I C 2.392 178.319 176.117 -0.316 0.000 1.133 167 I CA 1.814 62.909 61.300 -0.342 0.000 1.413 167 I CB -0.183 37.514 38.000 -0.506 0.000 1.073 167 I HN 0.454 nan 8.210 nan 0.000 0.424 168 F N -0.299 119.655 119.950 0.006 0.000 2.456 168 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 168 F C 1.799 177.643 175.800 0.074 0.000 1.104 168 F CA 0.634 58.669 58.000 0.058 0.000 1.435 168 F CB -0.453 38.605 39.000 0.096 0.000 1.078 168 F HN 0.036 nan 8.300 nan 0.000 0.546 169 L N -0.937 120.353 121.223 0.112 0.000 2.463 169 L HA 0.063 4.403 4.340 -0.000 0.000 0.219 169 L C 1.616 178.508 176.870 0.037 0.000 1.088 169 L CA 1.138 55.993 54.840 0.025 0.000 0.849 169 L CB -0.508 41.486 42.059 -0.109 0.000 1.012 169 L HN -0.020 nan 8.230 nan 0.000 0.468 170 D N -1.857 118.564 120.400 0.036 0.000 2.380 170 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 170 D C 2.031 178.403 176.300 0.119 0.000 1.021 170 D CA 0.563 54.611 54.000 0.080 0.000 0.884 170 D CB 0.600 41.454 40.800 0.089 0.000 1.001 170 D HN 0.132 nan 8.370 nan 0.000 0.506 171 M N -1.338 118.308 119.600 0.077 0.000 3.049 171 M HA 0.078 4.557 4.480 -0.000 0.000 0.234 171 M C 1.252 177.588 176.300 0.061 0.000 1.632 171 M CA 0.688 56.052 55.300 0.108 0.000 1.259 171 M CB 0.328 32.954 32.600 0.044 0.000 1.199 171 M HN -0.184 nan 8.290 nan 0.000 0.580 172 T N 1.906 116.437 114.554 -0.039 0.000 2.929 172 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 172 T C 1.702 176.232 174.700 -0.283 0.000 1.085 172 T CA 1.405 63.360 62.100 -0.242 0.000 1.125 172 T CB -0.637 68.038 68.868 -0.322 0.000 0.874 172 T HN 0.497 nan 8.240 nan 0.000 0.494 173 I N 0.867 121.441 120.570 0.008 0.000 2.181 173 I HA -0.395 3.775 4.170 -0.000 0.000 0.247 173 I C 2.237 178.287 176.117 -0.111 0.000 1.081 173 I CA 1.899 63.258 61.300 0.099 0.000 1.340 173 I CB -0.137 37.916 38.000 0.088 0.000 1.036 173 I HN 0.360 nan 8.210 nan 0.000 0.417 174 H N 0.595 119.641 119.070 -0.040 0.000 2.357 174 H HA -0.158 4.398 4.556 -0.000 0.000 0.301 174 H C 1.894 177.088 175.328 -0.222 0.000 1.082 174 H CA 1.810 57.771 56.048 -0.146 0.000 1.342 174 H CB -0.064 29.695 29.762 -0.005 0.000 1.389 174 H HN 0.442 nan 8.280 nan 0.000 0.511 175 D N 0.250 120.593 120.400 -0.096 0.000 2.144 175 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 175 D C 1.681 177.897 176.300 -0.141 0.000 0.978 175 D CA 0.861 54.757 54.000 -0.174 0.000 0.833 175 D CB -0.255 40.398 40.800 -0.245 0.000 0.961 175 D HN 0.293 nan 8.370 nan 0.000 0.470 176 F N 1.379 121.289 119.950 -0.067 0.000 2.134 176 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 176 F C 2.258 177.982 175.800 -0.126 0.000 1.097 176 F CA 0.788 58.741 58.000 -0.078 0.000 1.264 176 F CB -0.865 38.087 39.000 -0.080 0.000 1.001 176 F HN -0.076 nan 8.300 nan 0.000 0.479 177 D N -0.384 119.950 120.400 -0.111 0.000 2.117 177 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 177 D C 2.200 178.435 176.300 -0.109 0.000 0.987 177 D CA 1.069 54.893 54.000 -0.293 0.000 0.829 177 D CB -0.103 40.074 40.800 -1.038 0.000 0.961 177 D HN 0.040 nan 8.370 nan 0.000 0.460 178 M N 0.504 120.044 119.600 -0.100 0.000 2.117 178 M HA -0.004 4.476 4.480 -0.000 0.000 0.262 178 M C 1.941 178.293 176.300 0.087 0.000 1.065 178 M CA 1.692 56.991 55.300 -0.001 0.000 1.114 178 M CB -0.767 31.771 32.600 -0.103 0.000 1.361 178 M HN 0.113 nan 8.290 nan 0.000 0.408 179 A N 0.146 123.028 122.820 0.104 0.000 1.892 179 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 179 A C 2.292 180.031 177.584 0.258 0.000 1.188 179 A CA 2.224 54.394 52.037 0.222 0.000 0.631 179 A CB -0.705 18.491 19.000 0.327 0.000 0.822 179 A HN 0.604 nan 8.150 nan 0.000 0.447 180 R N -2.410 118.230 120.500 0.233 0.000 2.075 180 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 180 R C 2.235 178.632 176.300 0.163 0.000 1.126 180 R CA 1.629 57.856 56.100 0.212 0.000 0.963 180 R CB -0.557 29.834 30.300 0.152 0.000 0.858 180 R HN 0.688 nan 8.270 nan 0.000 0.435 181 Y N 1.536 121.837 120.300 0.002 0.000 2.181 181 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 181 Y C 1.972 177.849 175.900 -0.038 0.000 1.146 181 Y CA 1.249 59.332 58.100 -0.028 0.000 1.164 181 Y CB -0.058 38.368 38.460 -0.056 0.000 0.982 181 Y HN -0.092 nan 8.280 nan 0.000 0.515 182 I N -0.340 120.179 120.570 -0.086 0.000 2.286 182 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 182 I C 1.991 177.991 176.117 -0.195 0.000 1.104 182 I CA 1.259 62.431 61.300 -0.213 0.000 1.397 182 I CB -0.989 36.947 38.000 -0.107 0.000 1.072 182 I HN 0.321 nan 8.210 nan 0.000 0.417 183 M N -0.134 119.369 119.600 -0.160 0.000 2.514 183 M HA 0.167 4.647 4.480 -0.000 0.000 0.258 183 M C 1.555 177.744 176.300 -0.185 0.000 1.119 183 M CA 0.767 55.907 55.300 -0.266 0.000 1.111 183 M CB -0.940 31.296 32.600 -0.606 0.000 1.390 183 M HN 0.420 nan 8.290 nan 0.000 0.475 184 G N 2.530 111.271 108.800 -0.098 0.000 2.160 184 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 184 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 184 G C -0.045 174.847 174.900 -0.014 0.000 1.008 184 G CA 0.919 45.984 45.100 -0.057 0.000 0.724 184 G HN 0.603 nan 8.290 nan 0.000 0.514 185 E N -1.526 118.690 120.200 0.027 0.000 2.454 185 E HA 0.674 5.024 4.350 -0.000 0.000 0.279 185 E C -1.037 175.691 176.600 0.214 0.000 1.029 185 E CA -1.306 55.150 56.400 0.092 0.000 0.831 185 E CB 0.958 30.701 29.700 0.072 0.000 1.405 185 E HN -0.015 nan 8.360 nan 0.000 0.463 186 E N 0.582 120.895 120.200 0.188 0.000 2.319 186 E HA 0.299 4.649 4.350 -0.000 0.000 0.268 186 E C -0.289 176.417 176.600 0.178 0.000 1.050 186 E CA -0.683 55.814 56.400 0.161 0.000 0.878 186 E CB 1.835 31.580 29.700 0.074 0.000 1.066 186 E HN 0.327 nan 8.360 nan 0.000 0.406 187 V N 2.987 122.900 119.914 -0.002 0.000 2.583 187 V HA 0.021 4.141 4.120 -0.000 0.000 0.287 187 V C 1.342 177.357 176.094 -0.132 0.000 1.051 187 V CA 0.045 62.204 62.300 -0.235 0.000 1.010 187 V CB 0.876 32.483 31.823 -0.360 0.000 0.988 187 V HN 0.623 nan 8.190 nan 0.000 0.478 188 E N 2.556 122.682 120.200 -0.124 0.000 2.372 188 E HA 0.199 4.549 4.350 -0.000 0.000 0.201 188 E C 0.309 176.859 176.600 -0.083 0.000 0.938 188 E CA 0.144 56.501 56.400 -0.072 0.000 0.944 188 E CB 1.477 31.159 29.700 -0.030 0.000 0.937 188 E HN 0.794 nan 8.360 nan 0.000 0.495 189 E N 0.375 120.511 120.200 -0.107 0.000 2.366 189 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 189 E C -1.770 174.775 176.600 -0.091 0.000 0.923 189 E CA -0.525 55.827 56.400 -0.080 0.000 0.761 189 E CB 2.645 32.320 29.700 -0.042 0.000 1.231 189 E HN -0.208 nan 8.360 nan 0.000 0.443 190 V N 3.366 123.242 119.914 -0.063 0.000 2.841 190 V HA 0.563 4.683 4.120 -0.000 0.000 0.310 190 V C -1.262 174.857 176.094 0.042 0.000 1.090 190 V CA -0.797 61.477 62.300 -0.043 0.000 0.930 190 V CB 1.817 33.563 31.823 -0.129 0.000 1.014 190 V HN 0.653 nan 8.190 nan 0.000 0.425 191 F N 3.318 123.228 119.950 -0.067 0.000 2.540 191 F HA 0.884 5.411 4.527 -0.000 0.000 0.317 191 F C -0.167 175.599 175.800 -0.057 0.000 1.104 191 F CA -0.415 57.550 58.000 -0.059 0.000 0.913 191 F CB 1.679 40.661 39.000 -0.030 0.000 1.170 191 F HN 0.649 nan 8.300 nan 0.000 0.450 192 A N 4.468 126.659 122.820 -1.049 0.000 2.414 192 A HA 0.662 4.982 4.320 -0.000 0.000 0.306 192 A C -1.856 175.269 177.584 -0.765 0.000 1.054 192 A CA -0.505 51.121 52.037 -0.686 0.000 0.724 192 A CB 1.610 20.185 19.000 -0.708 0.000 1.267 192 A HN 0.709 nan 8.150 nan 0.000 0.418 193 D N -0.291 119.963 120.400 -0.243 0.000 2.523 193 D HA 0.782 5.422 4.640 -0.000 0.000 0.236 193 D C -0.253 176.123 176.300 0.127 0.000 1.094 193 D CA 0.391 54.360 54.000 -0.052 0.000 0.942 193 D CB 2.393 43.223 40.800 0.050 0.000 1.447 193 D HN 0.989 nan 8.370 nan 0.000 0.479 194 G N -0.196 108.670 108.800 0.109 0.000 2.698 194 G HA2 0.568 4.528 3.960 -0.000 0.000 0.293 194 G HA3 0.568 4.528 3.960 -0.000 0.000 0.293 194 G C -1.426 173.499 174.900 0.043 0.000 1.437 194 G CA -0.393 44.755 45.100 0.080 0.000 0.852 194 G HN 0.353 nan 8.290 nan 0.000 0.499 195 S N -1.556 114.154 115.700 0.017 0.000 2.651 195 S HA 0.686 5.156 4.470 -0.000 0.000 0.279 195 S C -0.930 173.667 174.600 -0.005 0.000 1.148 195 S CA -0.569 57.638 58.200 0.013 0.000 0.837 195 S CB 2.077 65.289 63.200 0.021 0.000 1.138 195 S HN 0.703 nan 8.310 nan 0.000 0.478 196 V N 2.703 122.616 119.914 -0.002 0.000 2.294 196 V HA 0.382 4.502 4.120 -0.000 0.000 0.272 196 V C -0.142 175.950 176.094 -0.004 0.000 1.027 196 V CA -0.092 62.203 62.300 -0.008 0.000 0.823 196 V CB 0.270 32.090 31.823 -0.006 0.000 1.030 196 V HN 0.769 nan 8.190 nan 0.000 0.457 197 L N 3.508 124.727 121.223 -0.007 0.000 3.039 197 L HA 0.216 4.556 4.340 -0.000 0.000 0.269 197 L C 1.344 178.210 176.870 -0.007 0.000 1.169 197 L CA 0.233 55.071 54.840 -0.003 0.000 0.986 197 L CB 0.809 42.868 42.059 0.001 0.000 1.377 197 L HN 0.486 nan 8.230 nan 0.000 0.575 198 V N -1.647 118.259 119.914 -0.013 0.000 2.599 198 V HA 0.154 4.274 4.120 -0.000 0.000 0.237 198 V C -0.064 176.022 176.094 -0.013 0.000 1.081 198 V CA 0.656 62.947 62.300 -0.016 0.000 1.107 198 V CB 0.344 32.151 31.823 -0.026 0.000 0.808 198 V HN 0.223 nan 8.190 nan 0.000 0.486 199 D N -0.240 120.152 120.400 -0.012 0.000 2.575 199 D HA 0.167 4.807 4.640 -0.000 0.000 0.250 199 D C 1.046 177.343 176.300 -0.006 0.000 1.279 199 D CA -0.240 53.755 54.000 -0.008 0.000 0.925 199 D CB 1.616 42.412 40.800 -0.008 0.000 1.261 199 D HN 0.499 nan 8.370 nan 0.000 0.567 200 E N 2.717 122.915 120.200 -0.003 0.000 2.219 200 E HA -0.263 4.087 4.350 -0.000 0.000 0.198 200 E C 0.592 177.191 176.600 -0.002 0.000 0.998 200 E CA 1.019 57.418 56.400 -0.002 0.000 0.818 200 E CB 0.116 29.817 29.700 0.000 0.000 0.741 200 E HN 0.385 nan 8.360 nan 0.000 0.477 201 E N 0.906 121.105 120.200 -0.001 0.000 2.110 201 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 201 E C 2.205 178.804 176.600 -0.002 0.000 0.988 201 E CA 0.944 57.344 56.400 0.000 0.000 0.804 201 E CB -0.224 29.478 29.700 0.003 0.000 0.745 201 E HN 0.505 nan 8.360 nan 0.000 0.458 202 I N 0.678 121.245 120.570 -0.005 0.000 2.226 202 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 202 I C 2.474 178.584 176.117 -0.013 0.000 1.100 202 I CA 1.380 62.674 61.300 -0.010 0.000 1.374 202 I CB -0.485 37.505 38.000 -0.016 0.000 1.057 202 I HN 0.108 nan 8.210 nan 0.000 0.413 203 G N 0.668 109.462 108.800 -0.010 0.000 2.402 203 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 203 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 203 G C 1.728 176.626 174.900 -0.003 0.000 1.162 203 G CA 0.525 45.621 45.100 -0.007 0.000 0.777 203 G HN 0.303 nan 8.290 nan 0.000 0.539 204 K N 0.548 120.947 120.400 -0.002 0.000 2.148 204 K HA 0.126 4.446 4.320 -0.000 0.000 0.204 204 K C 2.526 179.126 176.600 -0.001 0.000 1.050 204 K CA 0.832 57.118 56.287 -0.000 0.000 0.942 204 K CB -0.093 32.407 32.500 0.001 0.000 0.724 204 K HN 0.261 nan 8.250 nan 0.000 0.446 205 A N 0.325 123.142 122.820 -0.004 0.000 2.235 205 A HA 0.170 4.490 4.320 -0.000 0.000 0.208 205 A C 1.342 178.921 177.584 -0.008 0.000 1.172 205 A CA 0.808 52.841 52.037 -0.007 0.000 0.786 205 A CB -0.561 18.434 19.000 -0.009 0.000 0.804 205 A HN 0.414 nan 8.150 nan 0.000 0.479 206 G N -0.846 107.951 108.800 -0.005 0.000 2.143 206 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 206 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 206 G C -0.013 174.883 174.900 -0.005 0.000 0.981 206 G CA 0.470 45.570 45.100 -0.001 0.000 0.665 206 G HN 0.654 nan 8.290 nan 0.000 0.528 207 D N -0.704 119.684 120.400 -0.019 0.000 2.506 207 D HA 0.748 5.388 4.640 -0.000 0.000 0.254 207 D C 0.617 176.886 176.300 -0.052 0.000 1.089 207 D CA 0.302 54.276 54.000 -0.043 0.000 1.050 207 D CB 1.998 42.766 40.800 -0.055 0.000 1.221 207 D HN 0.831 nan 8.370 nan 0.000 0.589 208 V N -1.199 118.657 119.914 -0.097 0.000 3.046 208 V HA 0.646 4.766 4.120 -0.000 0.000 0.316 208 V C -0.240 175.788 176.094 -0.109 0.000 1.104 208 V CA -0.599 61.647 62.300 -0.090 0.000 1.006 208 V CB 1.874 33.640 31.823 -0.095 0.000 1.058 208 V HN 0.632 nan 8.190 nan 0.000 0.440 209 D N -0.876 119.477 120.400 -0.078 0.000 2.469 209 D HA 0.248 4.888 4.640 -0.000 0.000 0.213 209 D C 0.323 176.582 176.300 -0.069 0.000 1.135 209 D CA 0.101 54.058 54.000 -0.072 0.000 0.834 209 D CB 0.589 41.362 40.800 -0.045 0.000 1.009 209 D HN 0.634 nan 8.370 nan 0.000 0.507 210 T N 0.088 114.603 114.554 -0.065 0.000 2.971 210 T HA 0.777 5.127 4.350 -0.000 0.000 0.304 210 T C -1.114 173.566 174.700 -0.032 0.000 1.038 210 T CA -0.631 61.447 62.100 -0.038 0.000 1.007 210 T CB 1.856 70.718 68.868 -0.010 0.000 1.055 210 T HN 0.277 nan 8.240 nan 0.000 0.451 211 A N 2.205 125.017 122.820 -0.013 0.000 2.606 211 A HA 0.905 5.225 4.320 -0.000 0.000 0.293 211 A C -1.560 176.080 177.584 0.095 0.000 1.082 211 A CA -0.705 51.362 52.037 0.050 0.000 0.685 211 A CB 1.587 20.594 19.000 0.011 0.000 1.284 211 A HN 0.658 nan 8.150 nan 0.000 0.408 212 V N 0.520 120.520 119.914 0.144 0.000 2.656 212 V HA 0.681 4.801 4.120 -0.000 0.000 0.307 212 V C -0.881 175.305 176.094 0.154 0.000 1.051 212 V CA -0.496 61.886 62.300 0.136 0.000 0.893 212 V CB 1.890 33.794 31.823 0.136 0.000 0.999 212 V HN 0.812 nan 8.190 nan 0.000 0.426 213 V N 4.742 124.737 119.914 0.135 0.000 2.623 213 V HA 0.483 4.603 4.120 -0.000 0.000 0.304 213 V C -0.465 175.714 176.094 0.141 0.000 1.054 213 V CA -0.609 61.762 62.300 0.119 0.000 0.882 213 V CB 2.167 34.066 31.823 0.127 0.000 1.002 213 V HN 0.598 nan 8.190 nan 0.000 0.424 214 V N 6.310 126.331 119.914 0.178 0.000 2.481 214 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 214 V C -0.206 175.939 176.094 0.084 0.000 1.042 214 V CA -0.473 61.917 62.300 0.150 0.000 0.928 214 V CB 1.635 33.566 31.823 0.180 0.000 0.986 214 V HN 0.635 nan 8.190 nan 0.000 0.462 215 L N 5.089 126.324 121.223 0.020 0.000 2.341 215 L HA 0.666 5.006 4.340 -0.000 0.000 0.278 215 L C -0.076 176.692 176.870 -0.169 0.000 1.005 215 L CA -0.611 54.135 54.840 -0.158 0.000 0.818 215 L CB 1.806 43.651 42.059 -0.357 0.000 1.259 215 L HN 0.602 nan 8.230 nan 0.000 0.418 216 R N 2.612 122.995 120.500 -0.195 0.000 2.265 216 R HA 0.534 4.874 4.340 -0.000 0.000 0.328 216 R C -1.265 174.931 176.300 -0.174 0.000 0.969 216 R CA -0.436 55.610 56.100 -0.090 0.000 0.832 216 R CB 0.826 31.113 30.300 -0.021 0.000 1.139 216 R HN 0.352 nan 8.270 nan 0.000 0.457 217 F N 2.784 122.751 119.950 0.030 0.000 2.370 217 F HA 0.211 4.738 4.527 -0.000 0.000 0.319 217 F C 1.904 177.713 175.800 0.014 0.000 1.129 217 F CA -0.378 57.636 58.000 0.023 0.000 1.109 217 F CB 0.967 39.984 39.000 0.029 0.000 1.262 217 F HN 0.542 nan 8.300 nan 0.000 0.534 218 K N 0.488 121.023 120.400 0.224 0.000 2.089 218 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 218 K C 1.909 178.569 176.600 0.101 0.000 1.048 218 K CA 2.093 58.452 56.287 0.120 0.000 0.926 218 K CB -0.270 32.290 32.500 0.100 0.000 0.714 218 K HN 0.724 nan 8.250 nan 0.000 0.448 219 S N -1.344 114.425 115.700 0.115 0.000 2.555 219 S HA 0.066 4.536 4.470 -0.000 0.000 0.230 219 S C 1.413 176.050 174.600 0.062 0.000 0.978 219 S CA 0.797 59.037 58.200 0.067 0.000 0.934 219 S CB 0.039 63.264 63.200 0.041 0.000 0.766 219 S HN 0.640 nan 8.310 nan 0.000 0.533 220 G N 0.764 109.622 108.800 0.097 0.000 2.217 220 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.246 220 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.246 220 G C 0.369 175.331 174.900 0.102 0.000 0.990 220 G CA -0.026 45.119 45.100 0.075 0.000 0.627 220 G HN 1.377 nan 8.290 nan 0.000 0.522 221 A N 0.088 122.989 122.820 0.134 0.000 2.555 221 A HA 0.571 4.891 4.320 -0.000 0.000 0.233 221 A C 0.520 178.305 177.584 0.335 0.000 1.060 221 A CA 0.777 52.911 52.037 0.162 0.000 0.759 221 A CB 0.173 19.189 19.000 0.027 0.000 0.995 221 A HN 1.079 nan 8.150 nan 0.000 0.506 222 L N 0.978 122.377 121.223 0.293 0.000 2.333 222 L HA 0.783 5.123 4.340 -0.000 0.000 0.269 222 L C 0.624 177.715 176.870 0.369 0.000 1.010 222 L CA -0.459 54.564 54.840 0.305 0.000 0.818 222 L CB 2.406 44.566 42.059 0.168 0.000 1.306 222 L HN 0.858 nan 8.230 nan 0.000 0.430 223 G N 0.366 109.371 108.800 0.341 0.000 2.660 223 G HA2 0.696 4.656 3.960 -0.000 0.000 0.294 223 G HA3 0.696 4.656 3.960 -0.000 0.000 0.294 223 G C -1.877 173.131 174.900 0.180 0.000 1.369 223 G CA -0.453 44.833 45.100 0.309 0.000 0.912 223 G HN 0.286 nan 8.290 nan 0.000 0.479 224 V N 1.243 121.246 119.914 0.149 0.000 2.569 224 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 224 V C -0.479 175.670 176.094 0.091 0.000 1.044 224 V CA -0.481 61.888 62.300 0.114 0.000 0.874 224 V CB 1.461 33.344 31.823 0.099 0.000 1.002 224 V HN 0.658 nan 8.190 nan 0.000 0.424 225 I N 5.147 125.759 120.570 0.070 0.000 2.412 225 I HA 0.535 4.705 4.170 -0.000 0.000 0.296 225 I C -0.664 175.477 176.117 0.040 0.000 0.987 225 I CA -0.327 60.988 61.300 0.026 0.000 1.180 225 I CB 1.895 39.863 38.000 -0.053 0.000 1.340 225 I HN 0.750 nan 8.210 nan 0.000 0.455 226 D N 4.822 125.244 120.400 0.037 0.000 2.619 226 D HA 0.397 5.037 4.640 -0.000 0.000 0.241 226 D C -1.333 174.981 176.300 0.024 0.000 1.087 226 D CA -0.654 53.372 54.000 0.043 0.000 0.851 226 D CB 1.995 42.830 40.800 0.058 0.000 1.474 226 D HN 0.488 nan 8.370 nan 0.000 0.478 227 N N -0.078 118.629 118.700 0.012 0.000 2.240 227 N HA 0.473 5.213 4.740 -0.000 0.000 0.302 227 N C -1.554 173.946 175.510 -0.017 0.000 1.106 227 N CA -0.703 52.341 53.050 -0.010 0.000 0.778 227 N CB 2.352 40.812 38.487 -0.046 0.000 1.431 227 N HN 0.381 nan 8.380 nan 0.000 0.479 228 S N 0.294 115.980 115.700 -0.023 0.000 2.541 228 S HA 0.364 4.834 4.470 -0.000 0.000 0.280 228 S C 0.171 174.736 174.600 -0.057 0.000 1.112 228 S CA -0.669 57.507 58.200 -0.040 0.000 0.925 228 S CB 1.133 64.311 63.200 -0.037 0.000 1.067 228 S HN 0.491 nan 8.310 nan 0.000 0.479 229 R N 1.907 122.370 120.500 -0.061 0.000 2.299 229 R HA 0.192 4.532 4.340 -0.000 0.000 0.197 229 R C 0.439 176.680 176.300 -0.099 0.000 0.971 229 R CA 0.300 56.361 56.100 -0.064 0.000 1.030 229 R CB -0.132 30.139 30.300 -0.047 0.000 0.932 229 R HN 0.497 nan 8.270 nan 0.000 0.477 230 R N 0.454 120.887 120.500 -0.112 0.000 2.713 230 R HA 0.310 4.650 4.340 -0.000 0.000 0.282 230 R C -1.772 174.417 176.300 -0.186 0.000 1.472 230 R CA -0.113 55.898 56.100 -0.148 0.000 1.060 230 R CB 1.435 31.676 30.300 -0.099 0.000 1.237 230 R HN -0.026 nan 8.270 nan 0.000 0.484 231 A N 3.488 126.121 122.820 -0.311 0.000 2.249 231 A HA 0.307 4.627 4.320 -0.000 0.000 0.314 231 A C 1.175 178.469 177.584 -0.482 0.000 1.290 231 A CA -0.613 51.139 52.037 -0.474 0.000 0.893 231 A CB 0.998 19.515 19.000 -0.804 0.000 1.165 231 A HN 0.615 nan 8.150 nan 0.000 0.530 232 V N 0.999 120.760 119.914 -0.254 0.000 2.970 232 V HA -0.167 3.953 4.120 -0.000 0.000 0.260 232 V C 1.362 177.448 176.094 -0.014 0.000 1.100 232 V CA 1.910 64.158 62.300 -0.085 0.000 1.122 232 V CB -1.803 30.026 31.823 0.009 0.000 0.721 232 V HN 0.962 nan 8.190 nan 0.000 0.483 233 Y N 0.855 121.111 120.300 -0.073 0.000 2.490 233 Y HA 0.666 5.216 4.550 0.000 0.000 0.281 233 Y C 1.072 176.949 175.900 -0.039 0.000 1.174 233 Y CA -0.238 57.790 58.100 -0.120 0.000 1.295 233 Y CB -0.735 37.520 38.460 -0.342 0.000 1.062 233 Y HN 0.518 nan 8.280 nan 0.000 0.522 234 G N -0.331 108.295 108.800 -0.290 0.000 2.409 234 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.421 234 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.421 234 G C -1.219 173.426 174.900 -0.426 0.000 1.259 234 G CA -1.025 43.857 45.100 -0.363 0.000 1.011 234 G HN 0.218 nan 8.290 nan 0.000 0.497 235 Y N 1.013 121.186 120.300 -0.212 0.000 2.702 235 Y HA 0.399 4.949 4.550 -0.000 0.000 0.336 235 Y C 0.851 176.774 175.900 0.038 0.000 1.235 235 Y CA 1.337 59.356 58.100 -0.135 0.000 1.492 235 Y CB 0.749 39.115 38.460 -0.157 0.000 1.308 235 Y HN 0.486 nan 8.280 nan 0.000 0.589 236 D N 3.482 123.995 120.400 0.189 0.000 2.421 236 D HA 0.221 4.861 4.640 -0.000 0.000 0.254 236 D C -1.428 175.006 176.300 0.224 0.000 1.238 236 D CA -0.585 53.589 54.000 0.290 0.000 0.919 236 D CB 0.584 41.571 40.800 0.312 0.000 1.152 236 D HN 0.608 nan 8.370 nan 0.000 0.552 237 Q N 3.153 123.089 119.800 0.228 0.000 2.490 237 Q HA 0.421 4.760 4.340 -0.000 0.000 0.255 237 Q C -0.397 175.745 176.000 0.237 0.000 0.997 237 Q CA -0.520 55.413 55.803 0.216 0.000 0.709 237 Q CB 2.187 31.092 28.738 0.279 0.000 1.255 237 Q HN 0.154 nan 8.270 nan 0.000 0.486 238 R N 1.749 122.344 120.500 0.157 0.000 2.732 238 R HA 0.693 5.033 4.340 -0.000 0.000 0.278 238 R C -0.630 175.698 176.300 0.046 0.000 0.976 238 R CA -0.654 55.527 56.100 0.135 0.000 0.963 238 R CB 1.812 32.261 30.300 0.247 0.000 1.150 238 R HN 0.424 nan 8.270 nan 0.000 0.478 239 I N 0.815 121.393 120.570 0.014 0.000 2.533 239 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 239 I C -0.608 175.581 176.117 0.119 0.000 1.056 239 I CA -0.532 60.763 61.300 -0.009 0.000 1.057 239 I CB 2.279 40.188 38.000 -0.151 0.000 1.240 239 I HN 0.566 nan 8.210 nan 0.000 0.423 240 E N 5.776 126.071 120.200 0.158 0.000 2.293 240 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 240 E C -1.945 174.736 176.600 0.135 0.000 0.879 240 E CA -0.634 55.892 56.400 0.210 0.000 0.756 240 E CB 2.731 32.586 29.700 0.258 0.000 1.208 240 E HN 0.351 nan 8.360 nan 0.000 0.428 241 V N 4.783 124.772 119.914 0.125 0.000 2.487 241 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 241 V C -0.806 175.375 176.094 0.145 0.000 1.028 241 V CA -0.816 61.539 62.300 0.093 0.000 0.860 241 V CB 1.167 32.993 31.823 0.005 0.000 0.991 241 V HN 0.616 nan 8.190 nan 0.000 0.427 242 F N 3.793 123.742 119.950 -0.002 0.000 2.458 242 F HA 0.919 5.446 4.527 -0.000 0.000 0.336 242 F C 0.348 176.103 175.800 -0.074 0.000 1.114 242 F CA -0.078 57.910 58.000 -0.020 0.000 0.987 242 F CB 1.678 40.685 39.000 0.013 0.000 1.130 242 F HN 0.643 nan 8.300 nan 0.000 0.458 243 G N 1.768 109.988 108.800 -0.966 0.000 2.921 243 G HA2 0.325 4.285 3.960 -0.000 0.000 0.291 243 G HA3 0.325 4.285 3.960 -0.000 0.000 0.291 243 G C -0.075 174.107 174.900 -1.196 0.000 1.370 243 G CA -0.248 44.237 45.100 -1.025 0.000 0.847 243 G HN 0.835 nan 8.290 nan 0.000 0.532 244 S N -1.126 113.978 115.700 -0.992 0.000 2.469 244 S HA -0.013 4.457 4.470 -0.000 0.000 0.238 244 S C 1.295 175.683 174.600 -0.352 0.000 0.998 244 S CA 1.327 59.158 58.200 -0.614 0.000 0.957 244 S CB -0.073 62.924 63.200 -0.340 0.000 0.764 244 S HN 0.477 nan 8.310 nan 0.000 0.514 245 K N 0.634 120.839 120.400 -0.326 0.000 2.447 245 K HA 0.468 4.788 4.320 -0.000 0.000 0.205 245 K C 0.643 177.149 176.600 -0.155 0.000 1.059 245 K CA 0.177 56.350 56.287 -0.189 0.000 1.065 245 K CB 1.279 33.697 32.500 -0.137 0.000 0.885 245 K HN 0.456 nan 8.250 nan 0.000 0.545 246 G N 1.148 109.818 108.800 -0.216 0.000 2.350 246 G HA2 0.067 4.027 3.960 -0.000 0.000 0.276 246 G HA3 0.067 4.027 3.960 -0.000 0.000 0.276 246 G C -1.922 172.944 174.900 -0.056 0.000 1.313 246 G CA -0.959 44.086 45.100 -0.090 0.000 0.903 246 G HN 0.047 nan 8.290 nan 0.000 0.490 247 R N -0.719 119.814 120.500 0.055 0.000 2.744 247 R HA 0.803 5.143 4.340 -0.000 0.000 0.279 247 R C -1.624 174.736 176.300 0.100 0.000 0.977 247 R CA -0.844 55.333 56.100 0.129 0.000 0.906 247 R CB 1.932 32.359 30.300 0.211 0.000 1.197 247 R HN 0.772 nan 8.270 nan 0.000 0.463 248 I N 3.537 124.179 120.570 0.121 0.000 2.686 248 I HA 0.557 4.726 4.170 -0.000 0.000 0.295 248 I C -1.844 174.412 176.117 0.231 0.000 1.114 248 I CA -0.914 60.466 61.300 0.133 0.000 1.038 248 I CB 1.963 40.001 38.000 0.063 0.000 1.238 248 I HN 0.697 nan 8.210 nan 0.000 0.420 249 F N 6.992 126.967 119.950 0.042 0.000 2.591 249 F HA 0.832 5.359 4.527 0.000 0.000 0.309 249 F C -1.469 174.372 175.800 0.067 0.000 1.098 249 F CA -0.500 57.533 58.000 0.055 0.000 0.937 249 F CB 1.742 40.772 39.000 0.049 0.000 1.250 249 F HN 0.446 nan 8.300 nan 0.000 0.447 250 A N 4.431 126.891 122.820 -0.600 0.000 2.304 250 A HA 0.558 4.877 4.320 -0.000 0.000 0.314 250 A C -1.284 175.735 177.584 -0.942 0.000 1.187 250 A CA -0.543 51.165 52.037 -0.549 0.000 0.810 250 A CB 0.848 19.827 19.000 -0.036 0.000 1.183 250 A HN 0.772 nan 8.150 nan 0.000 0.487 251 D N 1.248 121.122 120.400 -0.876 0.000 2.388 251 D HA 0.211 4.851 4.640 -0.000 0.000 0.254 251 D C 0.106 176.264 176.300 -0.236 0.000 1.111 251 D CA -0.282 53.405 54.000 -0.521 0.000 0.993 251 D CB 0.734 41.427 40.800 -0.178 0.000 1.118 251 D HN 0.513 nan 8.370 nan 0.000 0.502 252 N N -0.179 118.433 118.700 -0.146 0.000 2.381 252 N HA 0.045 4.785 4.740 -0.000 0.000 0.241 252 N C -0.532 174.817 175.510 -0.269 0.000 1.279 252 N CA -0.014 52.916 53.050 -0.200 0.000 0.896 252 N CB 0.601 38.934 38.487 -0.256 0.000 1.118 252 N HN 0.117 nan 8.380 nan 0.000 0.438 253 V N 2.179 121.945 119.914 -0.245 0.000 2.567 253 V HA 0.305 4.425 4.120 -0.000 0.000 0.289 253 V C 0.598 176.575 176.094 -0.193 0.000 1.049 253 V CA -0.594 61.584 62.300 -0.202 0.000 0.969 253 V CB 1.206 32.922 31.823 -0.179 0.000 0.995 253 V HN 0.512 nan 8.190 nan 0.000 0.471 254 R N 2.368 122.782 120.500 -0.143 0.000 2.758 254 R HA 0.366 4.706 4.340 -0.000 0.000 0.265 254 R C 1.085 177.381 176.300 -0.006 0.000 1.016 254 R CA -0.748 55.312 56.100 -0.068 0.000 1.040 254 R CB 0.824 31.097 30.300 -0.044 0.000 1.152 254 R HN 0.834 nan 8.270 nan 0.000 0.503 255 E N 0.329 120.558 120.200 0.048 0.000 2.153 255 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 255 E C -0.350 176.268 176.600 0.030 0.000 0.988 255 E CA 1.165 57.597 56.400 0.053 0.000 0.811 255 E CB 0.435 30.186 29.700 0.084 0.000 0.746 255 E HN 0.420 nan 8.360 nan 0.000 0.466 256 T N -1.956 112.613 114.554 0.026 0.000 2.816 256 T HA 0.116 4.466 4.350 -0.000 0.000 0.299 256 T C 0.135 174.841 174.700 0.011 0.000 1.230 256 T CA -0.114 61.997 62.100 0.018 0.000 1.007 256 T CB 1.709 70.593 68.868 0.027 0.000 1.289 256 T HN 0.080 nan 8.240 nan 0.000 0.508 257 T N -0.694 113.864 114.554 0.007 0.000 3.188 257 T HA 0.300 4.650 4.350 -0.000 0.000 0.250 257 T C 0.524 175.230 174.700 0.011 0.000 1.077 257 T CA -0.169 61.934 62.100 0.005 0.000 0.967 257 T CB -0.421 68.447 68.868 0.001 0.000 1.006 257 T HN 0.264 nan 8.240 nan 0.000 0.552 258 V N 1.724 121.648 119.914 0.016 0.000 2.649 258 V HA 0.480 4.600 4.120 -0.000 0.000 0.292 258 V C 0.016 176.123 176.094 0.022 0.000 1.055 258 V CA -0.687 61.624 62.300 0.018 0.000 1.023 258 V CB 1.468 33.302 31.823 0.019 0.000 0.992 258 V HN 0.307 nan 8.190 nan 0.000 0.480 259 V N 5.626 125.552 119.914 0.019 0.000 2.525 259 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 259 V C -0.597 175.507 176.094 0.017 0.000 1.034 259 V CA -0.535 61.777 62.300 0.020 0.000 0.863 259 V CB 1.691 33.525 31.823 0.018 0.000 0.999 259 V HN 0.688 nan 8.190 nan 0.000 0.423 260 L N 4.825 126.059 121.223 0.017 0.000 2.307 260 L HA 0.819 5.159 4.340 -0.000 0.000 0.284 260 L C 0.040 176.917 176.870 0.012 0.000 1.023 260 L CA 0.680 55.528 54.840 0.014 0.000 0.810 260 L CB 1.990 44.057 42.059 0.014 0.000 1.231 260 L HN 0.714 nan 8.230 nan 0.000 0.423 261 T N 4.118 118.678 114.554 0.009 0.000 2.809 261 T HA 0.616 4.966 4.350 -0.000 0.000 0.284 261 T C -0.969 173.734 174.700 0.006 0.000 0.992 261 T CA -0.498 61.606 62.100 0.007 0.000 0.957 261 T CB 1.186 70.058 68.868 0.007 0.000 0.942 261 T HN 0.792 nan 8.240 nan 0.000 0.439 262 D N 1.354 121.757 120.400 0.005 0.000 2.846 262 D HA 0.349 4.989 4.640 -0.000 0.000 0.273 262 D C 0.889 177.191 176.300 0.002 0.000 1.145 262 D CA -0.737 53.265 54.000 0.003 0.000 1.091 262 D CB 0.262 41.065 40.800 0.003 0.000 1.364 262 D HN 0.189 nan 8.370 nan 0.000 0.613 263 E N -0.741 119.460 120.200 0.002 0.000 2.171 263 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 263 E C 1.682 178.282 176.600 0.000 0.000 0.997 263 E CA 1.600 58.000 56.400 0.001 0.000 0.810 263 E CB -0.129 29.571 29.700 0.000 0.000 0.738 263 E HN 0.428 nan 8.360 nan 0.000 0.467 264 Q N -1.001 118.799 119.800 0.000 0.000 2.425 264 Q HA 0.212 4.552 4.340 -0.000 0.000 0.204 264 Q C 0.540 176.540 176.000 -0.001 0.000 0.933 264 Q CA 0.355 56.157 55.803 -0.001 0.000 0.939 264 Q CB 0.873 29.610 28.738 -0.002 0.000 1.044 264 Q HN 0.253 nan 8.270 nan 0.000 0.513 265 G N 0.585 109.386 108.800 0.001 0.000 2.318 265 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.367 265 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.367 265 G C -1.729 173.174 174.900 0.005 0.000 1.260 265 G CA -0.983 44.119 45.100 0.002 0.000 1.055 265 G HN 0.057 nan 8.290 nan 0.000 0.484 266 D N 1.160 121.564 120.400 0.006 0.000 2.389 266 D HA 0.519 5.159 4.640 -0.000 0.000 0.247 266 D C 0.631 176.939 176.300 0.013 0.000 1.128 266 D CA 0.432 54.438 54.000 0.011 0.000 0.884 266 D CB 0.728 41.536 40.800 0.012 0.000 1.194 266 D HN 0.496 nan 8.370 nan 0.000 0.441 267 R N 1.234 121.744 120.500 0.017 0.000 2.476 267 R HA 0.562 4.902 4.340 -0.000 0.000 0.305 267 R C 0.363 176.683 176.300 0.034 0.000 0.965 267 R CA -0.828 55.286 56.100 0.023 0.000 0.867 267 R CB 1.994 32.305 30.300 0.019 0.000 1.176 267 R HN 0.384 nan 8.270 nan 0.000 0.447 268 G N 0.859 109.689 108.800 0.049 0.000 2.547 268 G HA2 0.247 4.207 3.960 -0.000 0.000 0.291 268 G HA3 0.247 4.207 3.960 -0.000 0.000 0.291 268 G C 0.044 174.991 174.900 0.078 0.000 1.211 268 G CA -0.514 44.623 45.100 0.062 0.000 0.950 268 G HN 0.553 nan 8.290 nan 0.000 0.504 269 S N -1.034 114.714 115.700 0.080 0.000 2.614 269 S HA 0.328 4.798 4.470 -0.000 0.000 0.265 269 S C 0.717 175.411 174.600 0.157 0.000 1.303 269 S CA -0.596 57.659 58.200 0.091 0.000 1.000 269 S CB 0.677 63.917 63.200 0.068 0.000 0.935 269 S HN 0.942 nan 8.310 nan 0.000 0.551 270 R N 0.282 120.874 120.500 0.153 0.000 2.756 270 R HA 0.138 4.477 4.340 -0.000 0.000 0.264 270 R C -0.908 175.596 176.300 0.341 0.000 1.026 270 R CA -0.326 55.907 56.100 0.222 0.000 1.121 270 R CB -0.140 30.243 30.300 0.137 0.000 0.999 270 R HN 0.626 nan 8.270 nan 0.000 0.449 271 Y N 1.446 121.824 120.300 0.130 0.000 2.357 271 Y HA 0.116 4.666 4.550 -0.000 0.000 0.340 271 Y C 0.956 176.947 175.900 0.150 0.000 1.260 271 Y CA -1.013 57.172 58.100 0.143 0.000 1.425 271 Y CB 0.301 38.888 38.460 0.211 0.000 1.326 271 Y HN 0.395 nan 8.280 nan 0.000 0.580 272 L N 2.256 123.624 121.223 0.241 0.000 2.525 272 L HA -0.138 4.202 4.340 -0.000 0.000 0.278 272 L C 0.387 177.446 176.870 0.314 0.000 1.218 272 L CA 0.757 55.724 54.840 0.211 0.000 0.878 272 L CB 0.001 42.095 42.059 0.059 0.000 1.127 272 L HN 0.829 nan 8.230 nan 0.000 0.492 273 Y N 2.171 122.527 120.300 0.094 0.000 2.640 273 Y HA 0.279 4.829 4.550 -0.000 0.000 0.274 273 Y C 0.344 176.106 175.900 -0.230 0.000 1.164 273 Y CA -0.480 57.516 58.100 -0.174 0.000 1.189 273 Y CB 0.626 38.813 38.460 -0.455 0.000 1.333 273 Y HN 0.310 nan 8.280 nan 0.000 0.494 274 F N -0.127 120.074 119.950 0.419 0.000 2.378 274 F HA 0.211 4.738 4.527 -0.000 0.000 0.325 274 F C 0.956 176.983 175.800 0.378 0.000 1.097 274 F CA -0.646 57.578 58.000 0.373 0.000 1.079 274 F CB 0.462 39.639 39.000 0.296 0.000 1.240 274 F HN -0.030 nan 8.300 nan 0.000 0.519 275 F N 1.017 121.235 119.950 0.448 0.000 2.102 275 F HA -0.192 4.335 4.527 0.000 0.000 0.298 275 F C 2.028 177.991 175.800 0.271 0.000 1.105 275 F CA 1.563 59.786 58.000 0.372 0.000 1.239 275 F CB -0.163 39.050 39.000 0.355 0.000 0.991 275 F HN 0.379 nan 8.300 nan 0.000 0.474 276 L N 1.035 122.539 121.223 0.468 0.000 2.027 276 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 276 L C 2.489 179.436 176.870 0.129 0.000 1.074 276 L CA 2.311 57.328 54.840 0.295 0.000 0.745 276 L CB -1.126 41.084 42.059 0.250 0.000 0.898 276 L HN 0.434 nan 8.230 nan 0.000 0.433 277 E N -0.887 119.398 120.200 0.143 0.000 2.150 277 E HA -0.307 4.043 4.350 -0.000 0.000 0.193 277 E C 2.220 178.778 176.600 -0.070 0.000 0.985 277 E CA 1.079 57.521 56.400 0.069 0.000 0.814 277 E CB -0.422 29.368 29.700 0.150 0.000 0.752 277 E HN 0.371 nan 8.360 nan 0.000 0.466 278 R N 0.375 120.751 120.500 -0.207 0.000 2.066 278 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 278 R C 1.258 177.191 176.300 -0.611 0.000 1.131 278 R CA 1.773 57.519 56.100 -0.591 0.000 0.955 278 R CB -0.501 29.046 30.300 -1.255 0.000 0.851 278 R HN 0.407 nan 8.270 nan 0.000 0.432 279 Y N -1.217 118.846 120.300 -0.395 0.000 2.442 279 Y HA 0.227 4.777 4.550 -0.000 0.000 0.250 279 Y C 1.900 177.680 175.900 -0.200 0.000 1.113 279 Y CA -0.094 57.740 58.100 -0.443 0.000 1.273 279 Y CB 0.313 38.349 38.460 -0.707 0.000 1.138 279 Y HN 0.016 nan 8.280 nan 0.000 0.522 280 R N 1.394 121.942 120.500 0.080 0.000 2.091 280 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 280 R C 1.147 177.502 176.300 0.091 0.000 1.136 280 R CA 2.436 58.623 56.100 0.145 0.000 0.959 280 R CB -0.483 29.873 30.300 0.094 0.000 0.856 280 R HN 0.129 nan 8.270 nan 0.000 0.437 281 D N -0.374 120.035 120.400 0.016 0.000 2.117 281 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 281 D C 1.968 178.277 176.300 0.015 0.000 0.987 281 D CA 1.878 55.881 54.000 0.006 0.000 0.829 281 D CB -0.351 40.431 40.800 -0.030 0.000 0.961 281 D HN 0.453 nan 8.370 nan 0.000 0.460 282 S N -0.419 115.265 115.700 -0.028 0.000 2.383 282 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 282 S C 2.080 176.674 174.600 -0.009 0.000 1.026 282 S CA 0.611 58.803 58.200 -0.013 0.000 0.981 282 S CB -0.753 62.396 63.200 -0.085 0.000 0.818 282 S HN 0.200 nan 8.310 nan 0.000 0.472 283 Y N 1.530 121.859 120.300 0.047 0.000 2.200 283 Y HA 0.104 4.654 4.550 0.000 0.000 0.290 283 Y C 2.404 178.295 175.900 -0.015 0.000 1.137 283 Y CA 0.607 58.718 58.100 0.018 0.000 1.163 283 Y CB -0.872 37.532 38.460 -0.093 0.000 0.988 283 Y HN 0.307 nan 8.280 nan 0.000 0.518 284 L N 0.460 121.764 121.223 0.134 0.000 2.012 284 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 284 L C 2.260 179.123 176.870 -0.010 0.000 1.073 284 L CA 2.189 57.060 54.840 0.052 0.000 0.748 284 L CB -0.721 41.361 42.059 0.039 0.000 0.891 284 L HN 0.176 nan 8.230 nan 0.000 0.431 285 E N -0.305 119.893 120.200 -0.004 0.000 2.106 285 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 285 E C 2.150 178.583 176.600 -0.279 0.000 0.984 285 E CA 1.423 57.803 56.400 -0.034 0.000 0.806 285 E CB -0.242 29.517 29.700 0.098 0.000 0.750 285 E HN 0.657 nan 8.360 nan 0.000 0.458 286 E N -0.412 119.524 120.200 -0.439 0.000 2.058 286 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 286 E C 1.970 178.205 176.600 -0.607 0.000 0.997 286 E CA 1.291 57.116 56.400 -0.957 0.000 0.801 286 E CB -0.169 29.323 29.700 -0.347 0.000 0.746 286 E HN 0.326 nan 8.360 nan 0.000 0.450 287 L N 1.438 122.438 121.223 -0.371 0.000 2.072 287 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 287 L C 1.954 178.684 176.870 -0.233 0.000 1.079 287 L CA 1.790 56.401 54.840 -0.382 0.000 0.752 287 L CB -0.325 41.574 42.059 -0.268 0.000 0.906 287 L HN -0.020 nan 8.230 nan 0.000 0.436 288 K N -1.126 119.174 120.400 -0.167 0.000 2.103 288 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 288 K C 1.831 178.370 176.600 -0.102 0.000 1.048 288 K CA 1.874 58.097 56.287 -0.107 0.000 0.930 288 K CB -0.421 32.043 32.500 -0.060 0.000 0.716 288 K HN 0.420 nan 8.250 nan 0.000 0.444 289 T N 1.099 115.572 114.554 -0.135 0.000 2.770 289 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 289 T C 1.448 176.161 174.700 0.021 0.000 1.039 289 T CA 0.958 63.052 62.100 -0.010 0.000 1.142 289 T CB -0.352 68.555 68.868 0.066 0.000 0.868 289 T HN 0.184 nan 8.240 nan 0.000 0.435 290 F N 1.998 121.735 119.950 -0.355 0.000 2.091 290 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 290 F C 1.925 177.602 175.800 -0.205 0.000 1.103 290 F CA 0.974 58.715 58.000 -0.432 0.000 1.228 290 F CB -0.642 37.854 39.000 -0.839 0.000 0.984 290 F HN 0.094 nan 8.300 nan 0.000 0.477 291 I N 0.245 120.608 120.570 -0.346 0.000 2.179 291 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 291 I C 2.594 178.553 176.117 -0.263 0.000 1.088 291 I CA 1.713 62.799 61.300 -0.356 0.000 1.357 291 I CB -0.628 37.263 38.000 -0.183 0.000 1.051 291 I HN 0.128 nan 8.210 nan 0.000 0.409 292 K N 1.395 121.703 120.400 -0.152 0.000 2.044 292 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 292 K C 1.751 178.291 176.600 -0.100 0.000 1.049 292 K CA 2.257 58.490 56.287 -0.089 0.000 0.927 292 K CB -0.203 32.285 32.500 -0.019 0.000 0.713 292 K HN 0.421 nan 8.250 nan 0.000 0.443 293 N N -0.171 118.473 118.700 -0.094 0.000 2.084 293 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 293 N C 1.814 177.197 175.510 -0.212 0.000 1.030 293 N CA 1.294 54.301 53.050 -0.070 0.000 0.849 293 N CB -0.040 38.481 38.487 0.057 0.000 1.012 293 N HN -0.054 nan 8.380 nan 0.000 0.423 294 V N 1.727 121.398 119.914 -0.405 0.000 2.255 294 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 294 V C 2.077 177.985 176.094 -0.310 0.000 1.051 294 V CA 1.715 63.701 62.300 -0.524 0.000 1.018 294 V CB -0.445 30.972 31.823 -0.677 0.000 0.641 294 V HN 0.284 nan 8.190 nan 0.000 0.445 295 K N 0.035 120.299 120.400 -0.226 0.000 2.152 295 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 295 K C 2.002 178.545 176.600 -0.095 0.000 1.048 295 K CA 1.748 57.955 56.287 -0.133 0.000 0.933 295 K CB -0.210 32.227 32.500 -0.106 0.000 0.721 295 K HN 0.411 nan 8.250 nan 0.000 0.447 296 S N -0.729 114.915 115.700 -0.094 0.000 2.556 296 S HA 0.130 4.600 4.470 -0.000 0.000 0.216 296 S C 0.871 175.442 174.600 -0.048 0.000 0.970 296 S CA 0.348 58.516 58.200 -0.054 0.000 0.912 296 S CB 1.077 64.256 63.200 -0.034 0.000 0.790 296 S HN 0.543 nan 8.310 nan 0.000 0.504 297 G N 2.306 111.058 108.800 -0.080 0.000 2.198 297 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 297 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 297 G C -0.313 174.568 174.900 -0.031 0.000 1.025 297 G CA 0.075 45.140 45.100 -0.059 0.000 0.769 297 G HN 0.547 nan 8.290 nan 0.000 0.507 298 E N 0.348 120.529 120.200 -0.032 0.000 2.283 298 E HA 0.450 4.800 4.350 -0.000 0.000 0.267 298 E C -2.139 174.476 176.600 0.025 0.000 1.045 298 E CA -2.087 54.319 56.400 0.009 0.000 0.884 298 E CB 0.772 30.489 29.700 0.028 0.000 1.106 298 E HN 0.147 nan 8.360 nan 0.000 0.408 299 P HA -0.016 nan 4.420 nan 0.000 0.267 299 P C -2.437 174.918 177.300 0.092 0.000 1.201 299 P CA -0.682 62.455 63.100 0.061 0.000 0.775 299 P CB -0.268 31.462 31.700 0.051 0.000 0.854 300 P HA 0.039 nan 4.420 nan 0.000 0.271 300 P C 0.182 177.485 177.300 0.004 0.000 1.218 300 P CA 0.000 63.192 63.100 0.153 0.000 0.780 300 P CB 0.680 32.450 31.700 0.116 0.000 0.901 301 A N 3.148 125.998 122.820 0.050 0.000 1.933 301 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 301 A C 0.904 178.392 177.584 -0.160 0.000 1.175 301 A CA 1.421 53.494 52.037 0.059 0.000 0.628 301 A CB -0.555 18.685 19.000 0.400 0.000 0.814 301 A HN 0.447 nan 8.150 nan 0.000 0.444 302 V N 0.934 120.468 119.914 -0.634 0.000 2.407 302 V HA 0.475 4.595 4.120 -0.000 0.000 0.291 302 V C 0.135 175.949 176.094 -0.466 0.000 1.018 302 V CA -0.195 61.827 62.300 -0.464 0.000 0.842 302 V CB 1.271 32.864 31.823 -0.383 0.000 0.996 302 V HN 0.524 nan 8.190 nan 0.000 0.426 303 S N 3.439 119.029 115.700 -0.182 0.000 2.758 303 S HA 0.638 5.108 4.470 -0.000 0.000 0.292 303 S C 1.351 175.912 174.600 -0.065 0.000 1.131 303 S CA 0.082 58.220 58.200 -0.104 0.000 0.997 303 S CB 1.577 64.758 63.200 -0.032 0.000 1.111 303 S HN 0.871 nan 8.310 nan 0.000 0.552 304 G N 0.094 108.876 108.800 -0.029 0.000 2.408 304 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.217 304 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.217 304 G C 1.005 175.908 174.900 0.005 0.000 1.150 304 G CA 0.652 45.739 45.100 -0.022 0.000 0.776 304 G HN 0.747 nan 8.290 nan 0.000 0.542 305 E N 1.013 121.224 120.200 0.018 0.000 2.118 305 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 305 E C 2.148 178.783 176.600 0.058 0.000 0.992 305 E CA 1.190 57.610 56.400 0.033 0.000 0.804 305 E CB -0.087 29.631 29.700 0.030 0.000 0.741 305 E HN 0.320 nan 8.360 nan 0.000 0.458 306 D N -0.286 120.157 120.400 0.072 0.000 2.104 306 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 306 D C 2.049 178.502 176.300 0.256 0.000 0.994 306 D CA 1.493 55.581 54.000 0.147 0.000 0.830 306 D CB -0.637 40.263 40.800 0.166 0.000 0.959 306 D HN 0.328 nan 8.370 nan 0.000 0.452 307 G N 1.074 109.982 108.800 0.180 0.000 2.446 307 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 307 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 307 G C 1.594 176.577 174.900 0.139 0.000 1.168 307 G CA 1.112 46.297 45.100 0.141 0.000 0.771 307 G HN 0.275 nan 8.290 nan 0.000 0.551 308 K N -0.583 119.868 120.400 0.085 0.000 2.026 308 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 308 K C 2.655 179.295 176.600 0.066 0.000 1.048 308 K CA 1.353 57.681 56.287 0.070 0.000 0.929 308 K CB -0.177 32.351 32.500 0.046 0.000 0.713 308 K HN 0.146 nan 8.250 nan 0.000 0.439 309 M N 0.425 120.062 119.600 0.062 0.000 2.117 309 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 309 M C 2.416 178.713 176.300 -0.005 0.000 1.065 309 M CA 1.647 56.961 55.300 0.023 0.000 1.114 309 M CB -1.172 31.446 32.600 0.029 0.000 1.361 309 M HN 0.278 nan 8.290 nan 0.000 0.408 310 A N 0.229 123.086 122.820 0.063 0.000 1.902 310 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 310 A C 2.243 179.843 177.584 0.026 0.000 1.181 310 A CA 1.467 53.543 52.037 0.065 0.000 0.623 310 A CB -0.914 18.186 19.000 0.167 0.000 0.818 310 A HN 0.425 nan 8.150 nan 0.000 0.443 311 L N -0.351 120.912 121.223 0.067 0.000 2.046 311 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 311 L C 2.257 179.131 176.870 0.007 0.000 1.077 311 L CA 1.625 56.484 54.840 0.033 0.000 0.747 311 L CB -0.516 41.602 42.059 0.098 0.000 0.896 311 L HN 0.391 nan 8.230 nan 0.000 0.432 312 L N -1.279 119.954 121.223 0.017 0.000 2.046 312 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 312 L C 2.495 179.276 176.870 -0.148 0.000 1.077 312 L CA 1.258 56.104 54.840 0.009 0.000 0.747 312 L CB -0.517 41.532 42.059 -0.016 0.000 0.896 312 L HN 0.294 nan 8.230 nan 0.000 0.432 313 L N -0.717 120.294 121.223 -0.353 0.000 2.083 313 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 313 L C 2.642 179.001 176.870 -0.851 0.000 1.083 313 L CA 1.290 55.677 54.840 -0.755 0.000 0.752 313 L CB -1.055 40.276 42.059 -1.214 0.000 0.899 313 L HN 0.320 nan 8.230 nan 0.000 0.433 314 G N -1.073 107.401 108.800 -0.543 0.000 2.421 314 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 314 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 314 G C 1.316 176.094 174.900 -0.202 0.000 1.171 314 G CA 0.581 45.580 45.100 -0.169 0.000 0.775 314 G HN 0.225 nan 8.290 nan 0.000 0.543 315 Y N 1.366 121.611 120.300 -0.092 0.000 2.181 315 Y HA 0.037 4.587 4.550 -0.000 0.000 0.288 315 Y C 3.138 178.960 175.900 -0.130 0.000 1.146 315 Y CA 0.560 58.614 58.100 -0.077 0.000 1.164 315 Y CB -0.619 37.805 38.460 -0.061 0.000 0.982 315 Y HN 0.267 nan 8.280 nan 0.000 0.515 316 A N -0.053 122.737 122.820 -0.049 0.000 1.908 316 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 316 A C 2.487 179.948 177.584 -0.204 0.000 1.181 316 A CA 2.019 53.980 52.037 -0.125 0.000 0.627 316 A CB -1.270 17.626 19.000 -0.175 0.000 0.818 316 A HN 0.396 nan 8.150 nan 0.000 0.445 317 A N -0.372 122.257 122.820 -0.318 0.000 1.902 317 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 317 A C 2.115 179.332 177.584 -0.611 0.000 1.181 317 A CA 1.858 53.560 52.037 -0.557 0.000 0.623 317 A CB -0.420 18.129 19.000 -0.751 0.000 0.818 317 A HN 0.555 nan 8.150 nan 0.000 0.443 318 K N -0.406 119.814 120.400 -0.299 0.000 2.057 318 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 318 K C 2.240 178.813 176.600 -0.044 0.000 1.049 318 K CA 1.589 57.849 56.287 -0.043 0.000 0.931 318 K CB -0.142 32.432 32.500 0.124 0.000 0.714 318 K HN 0.487 nan 8.250 nan 0.000 0.440 319 K N 0.750 121.123 120.400 -0.045 0.000 2.057 319 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 319 K C 2.325 178.876 176.600 -0.082 0.000 1.049 319 K CA 1.575 57.839 56.287 -0.038 0.000 0.931 319 K CB -0.142 32.343 32.500 -0.024 0.000 0.714 319 K HN 0.005 nan 8.250 nan 0.000 0.440 320 S N 0.915 116.524 115.700 -0.152 0.000 2.370 320 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 320 S C 1.962 176.419 174.600 -0.238 0.000 1.033 320 S CA 1.348 59.431 58.200 -0.195 0.000 1.011 320 S CB -0.342 62.682 63.200 -0.294 0.000 0.852 320 S HN 0.387 nan 8.310 nan 0.000 0.457 321 L N 2.342 123.415 121.223 -0.251 0.000 2.017 321 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 321 L C 2.341 179.176 176.870 -0.058 0.000 1.073 321 L CA 2.785 57.530 54.840 -0.159 0.000 0.745 321 L CB -1.172 40.886 42.059 -0.002 0.000 0.894 321 L HN 0.651 nan 8.230 nan 0.000 0.432 322 E N -1.013 119.171 120.200 -0.026 0.000 2.107 322 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 322 E C 1.753 178.354 176.600 0.002 0.000 0.982 322 E CA 1.651 58.052 56.400 0.002 0.000 0.809 322 E CB -0.541 29.168 29.700 0.014 0.000 0.756 322 E HN 0.653 nan 8.360 nan 0.000 0.459 323 E N 0.464 120.659 120.200 -0.008 0.000 2.479 323 E HA 0.029 4.378 4.350 -0.000 0.000 0.193 323 E C -0.409 176.215 176.600 0.040 0.000 1.049 323 E CA -0.079 56.329 56.400 0.012 0.000 0.870 323 E CB 0.306 30.011 29.700 0.009 0.000 0.944 323 E HN 0.088 nan 8.360 nan 0.000 0.492 324 K N 0.810 121.233 120.400 0.039 0.000 3.148 324 K HA -0.232 4.088 4.320 -0.000 0.000 0.267 324 K C -0.219 176.535 176.600 0.256 0.000 0.996 324 K CA 0.977 57.346 56.287 0.137 0.000 0.737 324 K CB -2.010 30.568 32.500 0.131 0.000 1.308 324 K HN 0.441 nan 8.250 nan 0.000 0.470 325 R N -2.642 118.002 120.500 0.239 0.000 2.734 325 R HA 0.452 4.792 4.340 -0.000 0.000 0.271 325 R C -0.829 175.639 176.300 0.281 0.000 1.021 325 R CA -0.816 55.431 56.100 0.246 0.000 0.893 325 R CB 1.196 31.560 30.300 0.106 0.000 1.244 325 R HN -0.040 nan 8.270 nan 0.000 0.464 326 S N 0.559 116.398 115.700 0.232 0.000 2.549 326 S HA 0.309 4.779 4.470 -0.000 0.000 0.279 326 S C -0.428 174.210 174.600 0.063 0.000 1.321 326 S CA -0.382 57.920 58.200 0.170 0.000 1.054 326 S CB 0.567 63.822 63.200 0.091 0.000 0.899 326 S HN 0.339 nan 8.310 nan 0.000 0.497 327 V N 6.729 126.654 119.914 0.019 0.000 2.444 327 V HA 0.373 4.493 4.120 -0.000 0.000 0.294 327 V C -0.095 175.975 176.094 -0.040 0.000 1.022 327 V CA -0.894 61.393 62.300 -0.021 0.000 0.850 327 V CB 1.778 33.570 31.823 -0.051 0.000 0.992 327 V HN 0.835 nan 8.190 nan 0.000 0.426 328 K N 3.336 123.715 120.400 -0.035 0.000 2.298 328 K HA 0.244 4.564 4.320 -0.000 0.000 0.280 328 K C 0.707 177.274 176.600 -0.055 0.000 1.032 328 K CA -0.509 55.753 56.287 -0.043 0.000 0.958 328 K CB 1.142 33.624 32.500 -0.030 0.000 0.978 328 K HN 0.391 nan 8.250 nan 0.000 0.472 329 L N 3.070 124.252 121.223 -0.067 0.000 2.081 329 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 329 L C 2.036 178.876 176.870 -0.050 0.000 1.080 329 L CA 1.787 56.584 54.840 -0.071 0.000 0.754 329 L CB -0.400 41.612 42.059 -0.078 0.000 0.893 329 L HN 0.705 nan 8.230 nan 0.000 0.433 330 E N -0.260 119.917 120.200 -0.039 0.000 2.147 330 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 330 E C 1.773 178.353 176.600 -0.032 0.000 1.005 330 E CA 1.691 58.072 56.400 -0.031 0.000 0.810 330 E CB -0.332 29.354 29.700 -0.024 0.000 0.736 330 E HN 0.685 nan 8.360 nan 0.000 0.460 331 E N 0.455 120.634 120.200 -0.034 0.000 2.472 331 E HA -0.070 4.280 4.350 -0.000 0.000 0.200 331 E C 1.733 178.309 176.600 -0.041 0.000 1.046 331 E CA 0.369 56.748 56.400 -0.034 0.000 0.871 331 E CB 0.215 29.896 29.700 -0.031 0.000 0.806 331 E HN 0.036 nan 8.360 nan 0.000 0.533 332 V N 0.412 120.300 119.914 -0.044 0.000 3.612 332 V HA 0.157 4.277 4.120 -0.000 0.000 0.268 332 V C 0.739 176.802 176.094 -0.051 0.000 1.365 332 V CA -0.090 62.179 62.300 -0.050 0.000 1.044 332 V CB 0.317 32.120 31.823 -0.034 0.000 0.820 332 V HN 0.082 nan 8.190 nan 0.000 0.444 333 I N 0.000 120.546 120.570 -0.041 0.000 2.984 333 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 333 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 333 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494