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 1km1_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMAHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SI 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.155 176.094 0.102 0.000 1.182 11 V CA 0.000 62.382 62.300 0.136 0.000 1.235 11 V CB 0.000 31.936 31.823 0.189 0.000 1.184 12 M N 6.543 126.188 119.600 0.076 0.000 2.338 12 M HA 0.202 4.686 4.480 0.008 0.000 0.360 12 M C 1.004 177.350 176.300 0.077 0.000 1.547 12 M CA 1.439 56.778 55.300 0.065 0.000 1.001 12 M CB -0.374 32.257 32.600 0.051 0.000 2.008 12 M HN 0.883 nan 8.290 nan 0.000 0.464 13 N N 3.528 122.271 118.700 0.072 0.000 2.778 13 N HA -0.246 4.499 4.740 0.008 0.000 0.249 13 N C -0.477 175.074 175.510 0.068 0.000 1.069 13 N CA 1.494 54.588 53.050 0.073 0.000 0.831 13 N CB -1.006 37.538 38.487 0.095 0.000 1.142 13 N HN 0.925 nan 8.380 nan 0.000 0.573 14 R N -2.329 118.220 120.500 0.080 0.000 3.758 14 R HA -0.208 4.136 4.340 0.008 0.000 0.299 14 R C -0.422 175.916 176.300 0.064 0.000 1.182 14 R CA 1.054 57.204 56.100 0.083 0.000 0.809 14 R CB -1.648 28.688 30.300 0.061 0.000 1.249 14 R HN 0.320 nan 8.270 nan 0.000 0.497 15 L N 0.712 121.976 121.223 0.069 0.000 2.381 15 L HA 0.589 4.933 4.340 0.008 0.000 0.274 15 L C -0.605 176.299 176.870 0.057 0.000 0.988 15 L CA -0.636 54.236 54.840 0.052 0.000 0.824 15 L CB 1.636 43.724 42.059 0.049 0.000 1.263 15 L HN 0.096 nan 8.230 nan 0.000 0.410 16 I N 5.361 125.956 120.570 0.041 0.000 2.406 16 I HA 0.341 4.516 4.170 0.008 0.000 0.290 16 I C -0.819 175.314 176.117 0.027 0.000 0.999 16 I CA -0.888 60.432 61.300 0.033 0.000 1.124 16 I CB 1.925 39.934 38.000 0.014 0.000 1.289 16 I HN 0.498 nan 8.210 nan 0.000 0.441 17 L N 6.933 128.177 121.223 0.034 0.000 2.290 17 L HA 0.587 4.932 4.340 0.008 0.000 0.284 17 L C 0.173 177.075 176.870 0.054 0.000 1.078 17 L CA 0.123 54.993 54.840 0.051 0.000 0.815 17 L CB 1.074 43.165 42.059 0.053 0.000 1.162 17 L HN 0.686 nan 8.230 nan 0.000 0.435 18 A N 6.183 129.056 122.820 0.088 0.000 2.366 18 A HA 0.484 4.808 4.320 0.008 0.000 0.322 18 A C -0.104 177.566 177.584 0.144 0.000 1.397 18 A CA -0.514 51.577 52.037 0.089 0.000 0.984 18 A CB -0.187 18.875 19.000 0.104 0.000 1.149 18 A HN 0.750 nan 8.150 nan 0.000 0.540 19 M N 3.159 122.775 119.600 0.028 0.000 2.664 19 M HA 0.258 4.743 4.480 0.008 0.000 0.332 19 M C -0.707 175.481 176.300 -0.186 0.000 1.354 19 M CA -0.813 54.446 55.300 -0.069 0.000 1.399 19 M CB -0.392 32.200 32.600 -0.014 0.000 1.224 19 M HN 0.509 nan 8.290 nan 0.000 0.479 20 D N 3.642 123.836 120.400 -0.342 0.000 2.424 20 D HA 0.175 4.819 4.640 0.008 0.000 0.220 20 D C 0.093 176.143 176.300 -0.417 0.000 1.150 20 D CA 0.153 53.989 54.000 -0.273 0.000 0.831 20 D CB 0.183 40.969 40.800 -0.024 0.000 0.981 20 D HN 0.476 nan 8.370 nan 0.000 0.500 21 L N 0.305 121.183 121.223 -0.575 0.000 2.452 21 L HA 0.207 4.551 4.340 0.008 0.000 0.267 21 L C 1.598 178.372 176.870 -0.160 0.000 1.188 21 L CA 0.050 54.675 54.840 -0.358 0.000 0.821 21 L CB 0.798 42.685 42.059 -0.287 0.000 1.102 21 L HN -0.211 nan 8.230 nan 0.000 0.470 22 M N 1.678 121.228 119.600 -0.084 0.000 2.356 22 M HA 0.126 4.611 4.480 0.008 0.000 0.262 22 M C -0.474 175.818 176.300 -0.014 0.000 1.097 22 M CA -0.058 55.218 55.300 -0.040 0.000 0.991 22 M CB -0.116 32.470 32.600 -0.022 0.000 1.450 22 M HN 0.662 nan 8.290 nan 0.000 0.495 23 N N -0.921 117.775 118.700 -0.005 0.000 2.249 23 N HA 0.308 5.053 4.740 0.008 0.000 0.296 23 N C 0.193 175.731 175.510 0.047 0.000 1.051 23 N CA -0.896 52.166 53.050 0.020 0.000 0.815 23 N CB 1.262 39.761 38.487 0.020 0.000 1.487 23 N HN -0.056 nan 8.380 nan 0.000 0.475 24 R N 1.194 121.734 120.500 0.067 0.000 2.103 24 R HA -0.194 4.151 4.340 0.008 0.000 0.242 24 R C 0.259 176.635 176.300 0.127 0.000 1.142 24 R CA 2.083 58.255 56.100 0.120 0.000 0.960 24 R CB -0.276 30.088 30.300 0.107 0.000 0.858 24 R HN 0.706 nan 8.270 nan 0.000 0.439 25 D N 0.379 120.828 120.400 0.082 0.000 2.117 25 D HA -0.146 4.498 4.640 0.008 0.000 0.197 25 D C 1.452 177.796 176.300 0.074 0.000 0.987 25 D CA 1.253 55.296 54.000 0.072 0.000 0.829 25 D CB -0.337 40.492 40.800 0.049 0.000 0.961 25 D HN 0.310 nan 8.370 nan 0.000 0.460 26 D N 0.673 121.111 120.400 0.063 0.000 2.117 26 D HA -0.063 4.582 4.640 0.008 0.000 0.198 26 D C 2.066 178.407 176.300 0.069 0.000 0.982 26 D CA 1.089 55.121 54.000 0.054 0.000 0.828 26 D CB -0.279 40.542 40.800 0.034 0.000 0.967 26 D HN 0.112 nan 8.370 nan 0.000 0.464 27 A N 0.820 123.700 122.820 0.100 0.000 1.902 27 A HA -0.124 4.200 4.320 0.008 0.000 0.217 27 A C 2.399 180.123 177.584 0.234 0.000 1.181 27 A CA 0.926 53.071 52.037 0.181 0.000 0.623 27 A CB -0.774 18.384 19.000 0.263 0.000 0.818 27 A HN 0.195 nan 8.150 nan 0.000 0.443 28 L N -1.197 120.151 121.223 0.208 0.000 2.056 28 L HA -0.164 4.180 4.340 0.008 0.000 0.207 28 L C 2.811 179.741 176.870 0.100 0.000 1.078 28 L CA 1.655 56.577 54.840 0.137 0.000 0.749 28 L CB -0.482 41.651 42.059 0.125 0.000 0.901 28 L HN 0.479 nan 8.230 nan 0.000 0.433 29 R N 0.159 120.704 120.500 0.076 0.000 2.070 29 R HA -0.154 4.191 4.340 0.008 0.000 0.233 29 R C 2.226 178.540 176.300 0.023 0.000 1.137 29 R CA 1.865 57.997 56.100 0.053 0.000 0.945 29 R CB -0.281 30.049 30.300 0.050 0.000 0.845 29 R HN 0.131 nan 8.270 nan 0.000 0.430 30 V N 0.688 120.615 119.914 0.022 0.000 2.295 30 V HA -0.235 3.890 4.120 0.008 0.000 0.246 30 V C 2.313 178.366 176.094 -0.068 0.000 1.049 30 V CA 2.351 64.658 62.300 0.013 0.000 1.024 30 V CB -0.669 31.190 31.823 0.060 0.000 0.648 30 V HN 0.507 nan 8.190 nan 0.000 0.447 31 T N 0.428 114.875 114.554 -0.178 0.000 2.720 31 T HA -0.138 4.217 4.350 0.008 0.000 0.268 31 T C 1.905 176.234 174.700 -0.618 0.000 1.037 31 T CA 1.590 63.402 62.100 -0.481 0.000 1.144 31 T CB -0.672 67.684 68.868 -0.853 0.000 0.864 31 T HN 0.626 nan 8.240 nan 0.000 0.444 32 G N 1.069 109.627 108.800 -0.403 0.000 2.422 32 G HA2 -0.163 3.801 3.960 0.008 0.000 0.218 32 G HA3 -0.163 3.801 3.960 0.008 0.000 0.218 32 G C 1.436 176.321 174.900 -0.026 0.000 1.140 32 G CA 0.486 45.552 45.100 -0.057 0.000 0.775 32 G HN 0.512 nan 8.290 nan 0.000 0.545 33 E N -0.213 119.976 120.200 -0.018 0.000 2.204 33 E HA -0.056 4.299 4.350 0.008 0.000 0.194 33 E C 2.439 179.085 176.600 0.076 0.000 0.989 33 E CA 1.198 57.618 56.400 0.033 0.000 0.824 33 E CB 0.052 29.777 29.700 0.042 0.000 0.756 33 E HN 0.505 nan 8.360 nan 0.000 0.477 34 V N -1.492 118.451 119.914 0.047 0.000 3.578 34 V HA 0.241 4.366 4.120 0.008 0.000 0.290 34 V C 1.723 177.879 176.094 0.104 0.000 1.376 34 V CA -0.077 62.324 62.300 0.167 0.000 1.083 34 V CB 0.417 32.309 31.823 0.114 0.000 0.911 34 V HN -0.041 nan 8.190 nan 0.000 0.433 35 R N 3.185 123.666 120.500 -0.031 0.000 2.159 35 R HA -0.177 4.167 4.340 0.008 0.000 0.237 35 R C 2.046 178.303 176.300 -0.071 0.000 1.131 35 R CA 2.241 58.306 56.100 -0.058 0.000 0.982 35 R CB -0.638 29.637 30.300 -0.042 0.000 0.868 35 R HN 0.854 nan 8.270 nan 0.000 0.453 36 E N -1.638 118.454 120.200 -0.179 0.000 2.418 36 E HA -0.176 4.178 4.350 0.008 0.000 0.197 36 E C 0.768 177.100 176.600 -0.445 0.000 1.026 36 E CA 0.953 57.149 56.400 -0.340 0.000 0.862 36 E CB -0.187 29.217 29.700 -0.494 0.000 0.799 36 E HN 0.540 nan 8.360 nan 0.000 0.518 37 Y N 0.957 121.254 120.300 -0.004 0.000 2.498 37 Y HA 0.300 4.854 4.550 0.007 0.000 0.259 37 Y C 1.138 177.040 175.900 0.003 0.000 1.086 37 Y CA -0.531 57.569 58.100 -0.000 0.000 1.287 37 Y CB 0.879 39.337 38.460 -0.004 0.000 1.146 37 Y HN 0.121 nan 8.280 nan 0.000 0.523 38 I N 0.105 120.746 120.570 0.120 0.000 2.722 38 I HA 0.287 4.462 4.170 0.008 0.000 0.295 38 I C -1.065 175.078 176.117 0.043 0.000 1.161 38 I CA -0.647 60.701 61.300 0.080 0.000 1.032 38 I CB 2.522 40.568 38.000 0.077 0.000 1.244 38 I HN 0.162 nan 8.210 nan 0.000 0.421 39 D N 3.219 123.648 120.400 0.048 0.000 2.479 39 D HA 0.175 4.820 4.640 0.008 0.000 0.218 39 D C -0.388 175.946 176.300 0.057 0.000 1.177 39 D CA 0.011 54.039 54.000 0.047 0.000 0.830 39 D CB 0.497 41.322 40.800 0.043 0.000 1.014 39 D HN 0.485 nan 8.370 nan 0.000 0.503 40 T N 0.234 114.821 114.554 0.056 0.000 2.879 40 T HA 0.513 4.868 4.350 0.008 0.000 0.290 40 T C -0.724 174.002 174.700 0.043 0.000 0.993 40 T CA -0.550 61.582 62.100 0.054 0.000 0.975 40 T CB 2.399 71.304 68.868 0.061 0.000 0.981 40 T HN -0.131 nan 8.240 nan 0.000 0.439 41 V N 3.271 123.213 119.914 0.046 0.000 2.604 41 V HA 0.539 4.664 4.120 0.008 0.000 0.305 41 V C -0.050 176.034 176.094 -0.016 0.000 1.043 41 V CA -1.019 61.306 62.300 0.041 0.000 0.888 41 V CB 2.051 33.948 31.823 0.123 0.000 0.995 41 V HN 0.734 nan 8.190 nan 0.000 0.429 42 K N 4.756 125.131 120.400 -0.043 0.000 2.240 42 K HA 0.641 4.966 4.320 0.008 0.000 0.271 42 K C -1.207 175.328 176.600 -0.109 0.000 1.018 42 K CA -0.425 55.801 56.287 -0.102 0.000 0.874 42 K CB 0.841 33.280 32.500 -0.101 0.000 1.098 42 K HN 0.637 nan 8.250 nan 0.000 0.458 43 I N 3.561 124.032 120.570 -0.164 0.000 2.404 43 I HA 0.377 4.551 4.170 0.008 0.000 0.293 43 I C 0.543 176.582 176.117 -0.129 0.000 0.992 43 I CA -0.715 60.481 61.300 -0.173 0.000 1.149 43 I CB 1.977 39.831 38.000 -0.242 0.000 1.315 43 I HN 0.783 nan 8.210 nan 0.000 0.446 44 G N 3.427 112.198 108.800 -0.048 0.000 3.075 44 G HA2 0.315 4.280 3.960 0.008 0.000 0.253 44 G HA3 0.315 4.280 3.960 0.008 0.000 0.253 44 G C 0.098 175.042 174.900 0.073 0.000 1.353 44 G CA -0.258 44.855 45.100 0.021 0.000 1.051 44 G HN 0.584 nan 8.290 nan 0.000 0.553 45 Y N 0.413 120.764 120.300 0.085 0.000 2.293 45 Y HA -0.051 4.503 4.550 0.007 0.000 0.291 45 Y C 0.042 175.909 175.900 -0.055 0.000 1.137 45 Y CA 1.004 59.061 58.100 -0.072 0.000 1.202 45 Y CB -0.522 37.850 38.460 -0.147 0.000 0.990 45 Y HN 0.312 nan 8.280 nan 0.000 0.537 46 P HA -0.225 nan 4.420 nan 0.000 0.216 46 P C 1.570 178.876 177.300 0.010 0.000 1.153 46 P CA 1.322 64.448 63.100 0.043 0.000 0.858 46 P CB 0.021 31.732 31.700 0.018 0.000 0.789 47 L N -1.093 120.122 121.223 -0.012 0.000 2.127 47 L HA -0.034 4.310 4.340 0.008 0.000 0.203 47 L C 2.164 179.025 176.870 -0.015 0.000 1.080 47 L CA 1.592 56.406 54.840 -0.044 0.000 0.768 47 L CB -1.091 40.897 42.059 -0.118 0.000 0.924 47 L HN -0.220 nan 8.230 nan 0.000 0.444 48 V N -0.074 119.856 119.914 0.026 0.000 2.343 48 V HA -0.268 3.856 4.120 0.008 0.000 0.247 48 V C 2.439 178.555 176.094 0.036 0.000 1.051 48 V CA 1.856 64.188 62.300 0.053 0.000 1.036 48 V CB -0.506 31.399 31.823 0.137 0.000 0.654 48 V HN 0.409 nan 8.190 nan 0.000 0.451 49 L N -0.654 120.591 121.223 0.036 0.000 2.478 49 L HA -0.028 4.317 4.340 0.008 0.000 0.223 49 L C 2.232 179.092 176.870 -0.016 0.000 1.140 49 L CA 0.797 55.626 54.840 -0.017 0.000 0.842 49 L CB -0.314 41.711 42.059 -0.057 0.000 0.953 49 L HN 0.291 nan 8.230 nan 0.000 0.452 50 S N -1.033 114.664 115.700 -0.004 0.000 2.475 50 S HA 0.043 4.518 4.470 0.008 0.000 0.224 50 S C 1.488 176.089 174.600 0.001 0.000 1.042 50 S CA 0.399 58.596 58.200 -0.005 0.000 0.935 50 S CB 0.338 63.535 63.200 -0.005 0.000 0.801 50 S HN 0.339 nan 8.310 nan 0.000 0.509 51 E N 0.364 120.566 120.200 0.005 0.000 2.539 51 E HA 0.349 4.703 4.350 0.008 0.000 0.215 51 E C 0.706 177.316 176.600 0.018 0.000 0.965 51 E CA 0.241 56.650 56.400 0.014 0.000 1.019 51 E CB 1.123 30.836 29.700 0.022 0.000 1.059 51 E HN 0.396 nan 8.360 nan 0.000 0.496 52 G N 1.714 110.523 108.800 0.014 0.000 2.663 52 G HA2 -0.202 3.762 3.960 0.008 0.000 0.686 52 G HA3 -0.202 3.762 3.960 0.008 0.000 0.686 52 G C 0.586 175.506 174.900 0.033 0.000 1.246 52 G CA -0.215 44.897 45.100 0.020 0.000 0.795 52 G HN -0.080 nan 8.290 nan 0.000 0.627 53 M N 0.359 119.986 119.600 0.045 0.000 2.358 53 M HA -0.040 4.445 4.480 0.008 0.000 0.264 53 M C 1.847 178.180 176.300 0.055 0.000 1.064 53 M CA 1.635 56.976 55.300 0.069 0.000 1.093 53 M CB -0.892 31.756 32.600 0.079 0.000 1.401 53 M HN 0.620 nan 8.290 nan 0.000 0.440 54 D N 0.326 120.754 120.400 0.046 0.000 2.309 54 D HA -0.108 4.537 4.640 0.008 0.000 0.212 54 D C 1.772 178.109 176.300 0.062 0.000 0.968 54 D CA 0.635 54.664 54.000 0.050 0.000 0.882 54 D CB -0.268 40.558 40.800 0.043 0.000 0.918 54 D HN 0.304 nan 8.370 nan 0.000 0.503 55 I N 0.520 121.120 120.570 0.050 0.000 2.567 55 I HA -0.177 3.998 4.170 0.008 0.000 0.257 55 I C 1.933 178.076 176.117 0.044 0.000 1.184 55 I CA 0.696 62.031 61.300 0.059 0.000 1.451 55 I CB 0.054 38.036 38.000 -0.030 0.000 1.089 55 I HN -0.059 nan 8.210 nan 0.000 0.441 56 I N 0.048 120.628 120.570 0.016 0.000 2.202 56 I HA -0.262 3.913 4.170 0.008 0.000 0.242 56 I C 2.554 178.732 176.117 0.102 0.000 1.091 56 I CA 1.324 62.636 61.300 0.020 0.000 1.368 56 I CB -0.588 37.416 38.000 0.007 0.000 1.058 56 I HN 0.236 nan 8.210 nan 0.000 0.410 57 A N 0.111 122.984 122.820 0.089 0.000 1.969 57 A HA -0.247 4.078 4.320 0.008 0.000 0.218 57 A C 2.280 179.925 177.584 0.102 0.000 1.169 57 A CA 1.780 53.868 52.037 0.085 0.000 0.635 57 A CB -0.598 18.438 19.000 0.060 0.000 0.810 57 A HN 0.512 nan 8.150 nan 0.000 0.445 58 E N -1.221 119.058 120.200 0.132 0.000 2.051 58 E HA -0.191 4.164 4.350 0.008 0.000 0.192 58 E C 1.628 178.314 176.600 0.143 0.000 0.991 58 E CA 1.269 57.740 56.400 0.120 0.000 0.799 58 E CB -0.256 29.536 29.700 0.153 0.000 0.748 58 E HN 0.518 nan 8.360 nan 0.000 0.449 59 F N 1.070 121.043 119.950 0.039 0.000 2.102 59 F HA -0.050 4.481 4.527 0.006 0.000 0.298 59 F C 2.657 178.535 175.800 0.129 0.000 1.105 59 F CA 1.415 59.511 58.000 0.161 0.000 1.239 59 F CB -0.487 38.663 39.000 0.250 0.000 0.991 59 F HN -0.023 nan 8.300 nan 0.000 0.474 60 R N 0.486 121.149 120.500 0.272 0.000 2.091 60 R HA -0.193 4.151 4.340 0.008 0.000 0.238 60 R C 2.106 178.449 176.300 0.071 0.000 1.136 60 R CA 1.826 58.022 56.100 0.160 0.000 0.959 60 R CB -0.068 30.300 30.300 0.113 0.000 0.856 60 R HN 0.233 nan 8.270 nan 0.000 0.437 61 K N -0.637 119.773 120.400 0.016 0.000 2.007 61 K HA -0.107 4.217 4.320 0.008 0.000 0.206 61 K C 2.266 178.784 176.600 -0.136 0.000 1.047 61 K CA 1.152 57.413 56.287 -0.044 0.000 0.937 61 K CB -0.225 32.248 32.500 -0.045 0.000 0.718 61 K HN 0.064 nan 8.250 nan 0.000 0.438 62 R N 0.227 120.554 120.500 -0.288 0.000 2.105 62 R HA -0.097 4.248 4.340 0.008 0.000 0.239 62 R C 1.400 177.308 176.300 -0.654 0.000 1.135 62 R CA 1.633 57.383 56.100 -0.584 0.000 0.967 62 R CB -0.000 29.712 30.300 -0.980 0.000 0.861 62 R HN 0.183 nan 8.270 nan 0.000 0.442 63 F N -1.492 118.408 119.950 -0.083 0.000 2.704 63 F HA 0.335 4.865 4.527 0.006 0.000 0.304 63 F C 1.243 177.027 175.800 -0.027 0.000 1.094 63 F CA 0.077 58.034 58.000 -0.072 0.000 1.275 63 F CB 0.947 39.886 39.000 -0.102 0.000 1.073 63 F HN 0.138 nan 8.300 nan 0.000 0.586 64 G N 1.962 110.825 108.800 0.105 0.000 2.356 64 G HA2 -0.313 3.652 3.960 0.008 0.000 0.296 64 G HA3 -0.313 3.652 3.960 0.008 0.000 0.296 64 G C 0.054 175.014 174.900 0.101 0.000 1.022 64 G CA 0.200 45.346 45.100 0.077 0.000 0.961 64 G HN 0.545 nan 8.290 nan 0.000 0.510 65 C N -1.506 117.880 119.300 0.143 0.000 2.486 65 C HA 0.959 5.423 4.460 0.008 0.000 0.348 65 C C 0.604 175.656 174.990 0.105 0.000 1.203 65 C CA -2.135 56.957 59.018 0.124 0.000 1.911 65 C CB 1.873 29.706 27.740 0.154 0.000 2.340 65 C HN 0.512 nan 8.230 nan 0.000 0.511 66 R N 1.292 121.838 120.500 0.076 0.000 2.490 66 R HA 0.565 4.910 4.340 0.008 0.000 0.278 66 R C -0.468 175.867 176.300 0.058 0.000 1.069 66 R CA -0.504 55.630 56.100 0.058 0.000 1.080 66 R CB 0.738 31.063 30.300 0.042 0.000 1.030 66 R HN 0.707 nan 8.270 nan 0.000 0.491 67 I N 4.577 125.171 120.570 0.040 0.000 2.406 67 I HA 0.380 4.554 4.170 0.008 0.000 0.290 67 I C 0.313 176.397 176.117 -0.055 0.000 0.999 67 I CA -0.719 60.583 61.300 0.004 0.000 1.124 67 I CB 1.487 39.493 38.000 0.011 0.000 1.289 67 I HN 0.404 nan 8.210 nan 0.000 0.441 68 I N 4.993 125.491 120.570 -0.120 0.000 2.339 68 I HA 0.414 4.589 4.170 0.008 0.000 0.290 68 I C 0.528 176.466 176.117 -0.299 0.000 0.994 68 I CA -0.616 60.562 61.300 -0.203 0.000 1.191 68 I CB 1.847 39.666 38.000 -0.303 0.000 1.343 68 I HN 0.630 nan 8.210 nan 0.000 0.458 69 A N 4.669 127.232 122.820 -0.428 0.000 2.310 69 A HA 0.200 4.524 4.320 0.008 0.000 0.300 69 A C -0.166 176.969 177.584 -0.747 0.000 1.269 69 A CA -0.334 51.202 52.037 -0.835 0.000 0.909 69 A CB -0.005 18.185 19.000 -1.350 0.000 1.144 69 A HN 0.671 nan 8.150 nan 0.000 0.540 70 D N 3.065 123.175 120.400 -0.482 0.000 2.522 70 D HA 0.217 4.862 4.640 0.008 0.000 0.218 70 D C 0.019 176.273 176.300 -0.076 0.000 1.149 70 D CA -0.051 53.804 54.000 -0.241 0.000 0.981 70 D CB -0.536 40.178 40.800 -0.144 0.000 1.041 70 D HN 0.549 nan 8.370 nan 0.000 0.518 71 F N 1.472 121.203 119.950 -0.365 0.000 2.695 71 F HA 0.079 4.610 4.527 0.007 0.000 0.303 71 F C 1.075 176.829 175.800 -0.076 0.000 1.091 71 F CA -0.853 56.862 58.000 -0.474 0.000 1.300 71 F CB 0.404 39.132 39.000 -0.454 0.000 1.071 71 F HN -0.013 nan 8.300 nan 0.000 0.578 72 K N 1.189 121.640 120.400 0.085 0.000 3.177 72 K HA -0.190 4.135 4.320 0.008 0.000 0.266 72 K C -0.326 176.385 176.600 0.185 0.000 0.937 72 K CA 0.083 56.401 56.287 0.053 0.000 0.702 72 K CB -2.277 30.314 32.500 0.152 0.000 1.365 72 K HN 0.080 nan 8.250 nan 0.000 0.466 73 V N 0.226 120.216 119.914 0.128 0.000 2.584 73 V HA 0.089 4.213 4.120 0.008 0.000 0.303 73 V C 1.251 177.382 176.094 0.062 0.000 1.035 73 V CA 1.141 63.508 62.300 0.112 0.000 1.172 73 V CB 0.857 32.722 31.823 0.070 0.000 0.896 73 V HN 0.535 nan 8.190 nan 0.000 0.486 74 A N 3.815 126.647 122.820 0.020 0.000 3.339 74 A HA 0.431 4.756 4.320 0.008 0.000 0.219 74 A C -0.245 177.279 177.584 -0.100 0.000 0.974 74 A CA -0.437 51.525 52.037 -0.126 0.000 1.050 74 A CB 0.057 18.935 19.000 -0.204 0.000 1.271 74 A HN 0.732 nan 8.150 nan 0.000 0.565 75 D N -0.008 120.359 120.400 -0.056 0.000 2.689 75 D HA 0.545 5.190 4.640 0.008 0.000 0.255 75 D C 0.451 176.731 176.300 -0.033 0.000 1.113 75 D CA -0.347 53.632 54.000 -0.035 0.000 1.115 75 D CB 1.572 42.363 40.800 -0.015 0.000 1.334 75 D HN 0.467 nan 8.370 nan 0.000 0.621 76 I N -1.853 118.706 120.570 -0.018 0.000 3.004 76 I HA 0.231 4.406 4.170 0.008 0.000 0.287 76 I C -1.817 174.295 176.117 -0.008 0.000 1.144 76 I CA -1.371 59.921 61.300 -0.012 0.000 1.353 76 I CB 0.306 38.302 38.000 -0.006 0.000 1.417 76 I HN 0.111 nan 8.210 nan 0.000 0.602 77 P HA -0.176 nan 4.420 nan 0.000 0.215 77 P C 1.151 178.455 177.300 0.006 0.000 1.157 77 P CA 1.685 64.786 63.100 0.003 0.000 0.874 77 P CB 0.112 31.815 31.700 0.005 0.000 0.790 78 E N -1.326 118.877 120.200 0.005 0.000 2.085 78 E HA -0.135 4.220 4.350 0.008 0.000 0.194 78 E C 1.978 178.582 176.600 0.006 0.000 0.994 78 E CA 1.721 58.125 56.400 0.006 0.000 0.801 78 E CB -1.211 28.491 29.700 0.004 0.000 0.743 78 E HN 0.240 nan 8.360 nan 0.000 0.453 79 T N 0.564 115.119 114.554 0.001 0.000 2.896 79 T HA -0.044 4.310 4.350 0.008 0.000 0.263 79 T C 1.461 176.164 174.700 0.005 0.000 1.050 79 T CA 0.947 63.047 62.100 -0.000 0.000 1.140 79 T CB -0.220 68.645 68.868 -0.006 0.000 0.877 79 T HN 0.068 nan 8.240 nan 0.000 0.457 80 N N 1.305 120.008 118.700 0.005 0.000 2.104 80 N HA -0.102 4.643 4.740 0.008 0.000 0.190 80 N C 1.793 177.311 175.510 0.014 0.000 1.024 80 N CA 1.039 54.095 53.050 0.010 0.000 0.853 80 N CB -0.302 38.189 38.487 0.007 0.000 1.008 80 N HN 0.577 nan 8.380 nan 0.000 0.424 81 E N 0.924 121.135 120.200 0.018 0.000 2.085 81 E HA -0.184 4.171 4.350 0.008 0.000 0.194 81 E C 1.452 178.067 176.600 0.025 0.000 0.994 81 E CA 1.197 57.614 56.400 0.029 0.000 0.801 81 E CB 0.104 29.822 29.700 0.030 0.000 0.743 81 E HN 0.306 nan 8.360 nan 0.000 0.453 82 K N 0.145 120.555 120.400 0.017 0.000 2.057 82 K HA -0.114 4.210 4.320 0.008 0.000 0.207 82 K C 2.243 178.848 176.600 0.009 0.000 1.049 82 K CA 1.449 57.745 56.287 0.014 0.000 0.931 82 K CB -0.135 32.371 32.500 0.009 0.000 0.714 82 K HN 0.232 nan 8.250 nan 0.000 0.440 83 I N 0.785 121.360 120.570 0.008 0.000 2.226 83 I HA -0.351 3.823 4.170 0.008 0.000 0.245 83 I C 2.419 178.517 176.117 -0.033 0.000 1.100 83 I CA 0.962 62.274 61.300 0.019 0.000 1.374 83 I CB -0.378 37.652 38.000 0.050 0.000 1.057 83 I HN 0.258 nan 8.210 nan 0.000 0.413 84 C N 0.191 119.441 119.300 -0.083 0.000 2.429 84 C HA -0.148 4.316 4.460 0.008 0.000 0.277 84 C C 2.967 177.801 174.990 -0.259 0.000 1.262 84 C CA 0.789 59.640 59.018 -0.279 0.000 1.733 84 C CB -1.158 26.511 27.740 -0.118 0.000 2.010 84 C HN 0.446 nan 8.230 nan 0.000 0.483 85 R N 0.997 121.485 120.500 -0.019 0.000 2.081 85 R HA -0.125 4.219 4.340 0.008 0.000 0.235 85 R C 2.222 178.546 176.300 0.040 0.000 1.131 85 R CA 1.727 57.870 56.100 0.072 0.000 0.960 85 R CB -0.375 29.969 30.300 0.073 0.000 0.856 85 R HN 0.497 nan 8.270 nan 0.000 0.436 86 A N -0.397 122.429 122.820 0.009 0.000 1.969 86 A HA -0.107 4.217 4.320 0.008 0.000 0.218 86 A C 2.087 179.687 177.584 0.026 0.000 1.169 86 A CA 1.878 53.933 52.037 0.029 0.000 0.635 86 A CB -0.603 18.418 19.000 0.035 0.000 0.810 86 A HN 0.425 nan 8.150 nan 0.000 0.445 87 T N -0.533 113.988 114.554 -0.055 0.000 2.812 87 T HA -0.038 4.317 4.350 0.008 0.000 0.264 87 T C 1.434 176.067 174.700 -0.111 0.000 1.042 87 T CA 1.392 63.425 62.100 -0.111 0.000 1.140 87 T CB -0.367 68.326 68.868 -0.292 0.000 0.870 87 T HN 0.404 nan 8.240 nan 0.000 0.445 88 F N 1.613 121.576 119.950 0.021 0.000 2.259 88 F HA 0.197 4.729 4.527 0.008 0.000 0.298 88 F C 2.244 178.052 175.800 0.013 0.000 1.088 88 F CA 0.135 58.137 58.000 0.003 0.000 1.358 88 F CB -0.531 38.471 39.000 0.003 0.000 1.040 88 F HN 0.076 nan 8.300 nan 0.000 0.505 89 K N 0.761 121.270 120.400 0.181 0.000 2.147 89 K HA -0.105 4.220 4.320 0.008 0.000 0.205 89 K C 1.995 178.650 176.600 0.091 0.000 1.049 89 K CA 1.193 57.549 56.287 0.115 0.000 0.936 89 K CB -0.219 32.331 32.500 0.083 0.000 0.722 89 K HN 0.170 nan 8.250 nan 0.000 0.446 90 A N -0.046 122.826 122.820 0.087 0.000 2.235 90 A HA 0.163 4.488 4.320 0.008 0.000 0.208 90 A C 1.369 178.996 177.584 0.072 0.000 1.172 90 A CA 0.948 53.028 52.037 0.072 0.000 0.786 90 A CB -0.400 18.644 19.000 0.073 0.000 0.804 90 A HN 0.605 nan 8.150 nan 0.000 0.479 91 G N -2.372 106.484 108.800 0.095 0.000 2.179 91 G HA2 0.138 4.103 3.960 0.008 0.000 0.220 91 G HA3 0.138 4.103 3.960 0.008 0.000 0.220 91 G C 0.405 175.362 174.900 0.094 0.000 0.990 91 G CA 0.129 45.281 45.100 0.088 0.000 0.646 91 G HN 1.540 nan 8.290 nan 0.000 0.517 92 A N 0.292 123.176 122.820 0.107 0.000 2.462 92 A HA 0.525 4.849 4.320 0.008 0.000 0.243 92 A C 1.172 178.864 177.584 0.181 0.000 1.076 92 A CA 0.838 52.926 52.037 0.085 0.000 0.773 92 A CB 0.291 19.270 19.000 -0.035 0.000 1.010 92 A HN 0.238 nan 8.150 nan 0.000 0.493 93 D N 0.546 121.007 120.400 0.101 0.000 2.249 93 D HA 0.261 4.905 4.640 0.008 0.000 0.205 93 D C 0.681 177.059 176.300 0.130 0.000 0.962 93 D CA 1.699 55.746 54.000 0.077 0.000 0.860 93 D CB 0.299 41.127 40.800 0.047 0.000 0.955 93 D HN 0.707 nan 8.370 nan 0.000 0.505 94 A N 0.162 123.104 122.820 0.203 0.000 2.609 94 A HA 0.660 4.984 4.320 0.008 0.000 0.291 94 A C -1.612 176.083 177.584 0.185 0.000 1.096 94 A CA -0.595 51.622 52.037 0.301 0.000 0.684 94 A CB 1.827 21.038 19.000 0.353 0.000 1.282 94 A HN 0.070 nan 8.150 nan 0.000 0.412 95 I N 0.699 121.391 120.570 0.204 0.000 2.647 95 I HA 0.582 4.757 4.170 0.008 0.000 0.295 95 I C -1.396 174.737 176.117 0.027 0.000 1.078 95 I CA -1.136 60.128 61.300 -0.060 0.000 1.048 95 I CB 1.583 39.456 38.000 -0.211 0.000 1.239 95 I HN 0.616 nan 8.210 nan 0.000 0.421 96 I N 7.581 128.104 120.570 -0.078 0.000 2.331 96 I HA 0.350 4.524 4.170 0.008 0.000 0.292 96 I C -0.412 175.689 176.117 -0.027 0.000 0.998 96 I CA -0.679 60.610 61.300 -0.018 0.000 1.267 96 I CB 1.506 39.450 38.000 -0.093 0.000 1.386 96 I HN 0.310 nan 8.210 nan 0.000 0.476 97 V N 3.312 123.224 119.914 -0.005 0.000 2.680 97 V HA 0.499 4.624 4.120 0.008 0.000 0.309 97 V C -0.187 175.890 176.094 -0.029 0.000 1.052 97 V CA -0.734 61.560 62.300 -0.009 0.000 0.908 97 V CB 1.677 33.508 31.823 0.013 0.000 1.001 97 V HN 0.562 nan 8.190 nan 0.000 0.431 98 H N 2.912 121.954 119.070 -0.047 0.000 2.629 98 H HA 0.391 4.952 4.556 0.008 0.000 0.357 98 H C 1.122 176.382 175.328 -0.113 0.000 1.121 98 H CA 0.970 56.966 56.048 -0.086 0.000 1.406 98 H CB 2.091 31.655 29.762 -0.331 0.000 1.456 98 H HN 1.029 nan 8.280 nan 0.000 0.579 99 G N 2.792 111.690 108.800 0.163 0.000 2.887 99 G HA2 -0.139 3.826 3.960 0.008 0.000 0.211 99 G HA3 -0.139 3.826 3.960 0.008 0.000 0.211 99 G C 1.350 176.322 174.900 0.121 0.000 1.152 99 G CA -0.089 45.078 45.100 0.111 0.000 0.769 99 G HN 0.607 nan 8.290 nan 0.000 0.541 100 F N 2.005 122.032 119.950 0.128 0.000 2.269 100 F HA 0.126 4.657 4.527 0.007 0.000 0.301 100 F C -0.473 175.343 175.800 0.026 0.000 1.082 100 F CA 0.161 58.195 58.000 0.057 0.000 1.360 100 F CB -1.556 37.452 39.000 0.014 0.000 1.041 100 F HN 0.012 nan 8.300 nan 0.000 0.512 101 P HA 0.243 nan 4.420 nan 0.000 0.242 101 P C 0.370 177.669 177.300 -0.001 0.000 1.197 101 P CA 1.210 64.257 63.100 -0.089 0.000 0.765 101 P CB -0.123 31.427 31.700 -0.249 0.000 0.936 102 G N -1.212 107.603 108.800 0.024 0.000 2.555 102 G HA2 0.068 4.033 3.960 0.008 0.000 0.686 102 G HA3 0.068 4.033 3.960 0.008 0.000 0.686 102 G C 0.704 175.618 174.900 0.024 0.000 1.275 102 G CA -0.480 44.641 45.100 0.036 0.000 0.871 102 G HN 0.074 nan 8.290 nan 0.000 0.603 103 A N -0.259 122.579 122.820 0.031 0.000 1.930 103 A HA 0.084 4.409 4.320 0.008 0.000 0.217 103 A C 2.154 179.748 177.584 0.018 0.000 1.175 103 A CA 2.574 54.627 52.037 0.027 0.000 0.627 103 A CB -0.564 18.454 19.000 0.030 0.000 0.815 103 A HN 1.378 nan 8.150 nan 0.000 0.443 104 D N -0.136 120.272 120.400 0.015 0.000 2.144 104 D HA -0.094 4.551 4.640 0.008 0.000 0.200 104 D C 1.808 178.112 176.300 0.007 0.000 0.978 104 D CA 1.619 55.626 54.000 0.011 0.000 0.833 104 D CB -0.908 39.898 40.800 0.010 0.000 0.961 104 D HN 0.297 nan 8.370 nan 0.000 0.470 105 S N -0.246 115.454 115.700 0.000 0.000 2.383 105 S HA -0.059 4.415 4.470 0.008 0.000 0.227 105 S C 2.220 176.818 174.600 -0.002 0.000 1.026 105 S CA 0.783 58.977 58.200 -0.009 0.000 0.981 105 S CB -0.201 62.980 63.200 -0.032 0.000 0.818 105 S HN 0.191 nan 8.310 nan 0.000 0.472 106 V N 1.928 121.843 119.914 0.001 0.000 2.379 106 V HA -0.091 4.034 4.120 0.008 0.000 0.245 106 V C 2.476 178.577 176.094 0.012 0.000 1.044 106 V CA 1.659 63.963 62.300 0.006 0.000 1.036 106 V CB -0.580 31.249 31.823 0.010 0.000 0.664 106 V HN 0.280 nan 8.190 nan 0.000 0.453 107 R N 1.451 121.959 120.500 0.013 0.000 2.096 107 R HA -0.088 4.256 4.340 0.008 0.000 0.235 107 R C 2.089 178.401 176.300 0.021 0.000 1.127 107 R CA 1.872 57.981 56.100 0.015 0.000 0.968 107 R CB -0.964 29.344 30.300 0.014 0.000 0.861 107 R HN 0.432 nan 8.270 nan 0.000 0.440 108 A N -0.357 122.475 122.820 0.021 0.000 1.933 108 A HA -0.170 4.155 4.320 0.008 0.000 0.218 108 A C 2.490 180.100 177.584 0.043 0.000 1.175 108 A CA 1.656 53.709 52.037 0.027 0.000 0.628 108 A CB -1.023 17.989 19.000 0.020 0.000 0.814 108 A HN 0.552 nan 8.150 nan 0.000 0.444 109 C N -0.894 118.432 119.300 0.044 0.000 2.446 109 C HA 0.018 4.483 4.460 0.008 0.000 0.277 109 C C 2.601 177.651 174.990 0.099 0.000 1.275 109 C CA 0.823 59.886 59.018 0.075 0.000 1.727 109 C CB -1.510 26.265 27.740 0.058 0.000 2.010 109 C HN 0.624 nan 8.230 nan 0.000 0.486 110 L N 1.386 122.642 121.223 0.055 0.000 2.083 110 L HA -0.158 4.187 4.340 0.008 0.000 0.209 110 L C 2.353 179.244 176.870 0.035 0.000 1.083 110 L CA 1.331 56.191 54.840 0.035 0.000 0.752 110 L CB -0.735 41.328 42.059 0.007 0.000 0.899 110 L HN 0.412 nan 8.230 nan 0.000 0.433 111 N N -0.289 118.434 118.700 0.038 0.000 2.120 111 N HA -0.136 4.608 4.740 0.008 0.000 0.188 111 N C 1.871 177.410 175.510 0.048 0.000 1.024 111 N CA 1.230 54.299 53.050 0.032 0.000 0.852 111 N CB -0.413 38.092 38.487 0.029 0.000 1.003 111 N HN 0.127 nan 8.380 nan 0.000 0.424 112 V N 1.436 121.406 119.914 0.092 0.000 2.427 112 V HA -0.113 4.011 4.120 0.008 0.000 0.248 112 V C 2.392 178.565 176.094 0.131 0.000 1.051 112 V CA 1.586 63.970 62.300 0.141 0.000 1.048 112 V CB -0.921 31.029 31.823 0.212 0.000 0.666 112 V HN 0.269 nan 8.190 nan 0.000 0.456 113 A N -0.268 122.630 122.820 0.130 0.000 1.933 113 A HA -0.275 4.050 4.320 0.008 0.000 0.218 113 A C 2.279 179.772 177.584 -0.151 0.000 1.175 113 A CA 2.016 53.986 52.037 -0.113 0.000 0.628 113 A CB -0.461 18.521 19.000 -0.030 0.000 0.814 113 A HN 0.634 nan 8.150 nan 0.000 0.444 114 E N -0.310 119.854 120.200 -0.061 0.000 2.072 114 E HA -0.240 4.114 4.350 0.008 0.000 0.191 114 E C 2.022 178.587 176.600 -0.059 0.000 0.985 114 E CA 1.280 57.644 56.400 -0.061 0.000 0.801 114 E CB -0.179 29.503 29.700 -0.030 0.000 0.750 114 E HN 0.754 nan 8.360 nan 0.000 0.452 115 E N -0.272 119.908 120.200 -0.033 0.000 2.153 115 E HA -0.170 4.184 4.350 0.008 0.000 0.194 115 E C 1.631 178.205 176.600 -0.043 0.000 0.988 115 E CA 1.139 57.526 56.400 -0.021 0.000 0.811 115 E CB 0.063 29.770 29.700 0.012 0.000 0.746 115 E HN 0.346 nan 8.360 nan 0.000 0.466 116 M N -0.941 118.606 119.600 -0.088 0.000 2.371 116 M HA 0.219 4.704 4.480 0.008 0.000 0.246 116 M C 0.857 177.036 176.300 -0.202 0.000 1.103 116 M CA 0.516 55.740 55.300 -0.128 0.000 1.010 116 M CB 1.367 33.899 32.600 -0.113 0.000 1.457 116 M HN 0.230 nan 8.290 nan 0.000 0.486 117 G N 2.192 110.874 108.800 -0.197 0.000 2.246 117 G HA2 -0.205 3.759 3.960 0.008 0.000 0.273 117 G HA3 -0.205 3.759 3.960 0.008 0.000 0.273 117 G C -0.104 174.638 174.900 -0.263 0.000 1.055 117 G CA 0.003 44.993 45.100 -0.183 0.000 0.851 117 G HN 0.346 nan 8.290 nan 0.000 0.500 118 R N -0.684 119.562 120.500 -0.422 0.000 3.029 118 R HA 0.773 5.118 4.340 0.008 0.000 0.239 118 R C -0.123 175.980 176.300 -0.327 0.000 1.351 118 R CA -0.788 54.994 56.100 -0.530 0.000 1.052 118 R CB 0.723 30.212 30.300 -1.351 0.000 1.354 118 R HN 0.313 nan 8.270 nan 0.000 0.499 119 E N 0.450 120.544 120.200 -0.176 0.000 2.277 119 E HA 0.448 4.803 4.350 0.008 0.000 0.266 119 E C -0.859 175.819 176.600 0.131 0.000 0.901 119 E CA -0.971 55.407 56.400 -0.036 0.000 0.782 119 E CB 2.740 32.430 29.700 -0.016 0.000 1.228 119 E HN 0.090 nan 8.360 nan 0.000 0.424 120 V N 2.451 122.394 119.914 0.049 0.000 2.459 120 V HA 0.381 4.505 4.120 0.008 0.000 0.295 120 V C -0.858 175.214 176.094 -0.038 0.000 1.029 120 V CA -0.627 61.730 62.300 0.095 0.000 0.874 120 V CB 0.832 32.678 31.823 0.039 0.000 0.985 120 V HN 0.475 nan 8.190 nan 0.000 0.438 121 F N 4.651 124.575 119.950 -0.044 0.000 2.427 121 F HA 0.569 5.101 4.527 0.009 0.000 0.346 121 F C -0.111 175.621 175.800 -0.112 0.000 1.120 121 F CA -0.639 57.314 58.000 -0.078 0.000 1.033 121 F CB 1.728 40.715 39.000 -0.021 0.000 1.126 121 F HN 0.295 nan 8.300 nan 0.000 0.462 122 L N 5.688 126.855 121.223 -0.093 0.000 2.264 122 L HA 0.482 4.826 4.340 0.008 0.000 0.289 122 L C -0.998 175.923 176.870 0.084 0.000 1.044 122 L CA -0.643 54.168 54.840 -0.048 0.000 0.807 122 L CB 0.769 42.730 42.059 -0.162 0.000 1.192 122 L HN 0.514 nan 8.230 nan 0.000 0.425 123 L N 5.077 126.344 121.223 0.073 0.000 2.315 123 L HA 0.356 4.700 4.340 0.008 0.000 0.283 123 L C 1.144 178.118 176.870 0.174 0.000 1.089 123 L CA 0.891 55.783 54.840 0.087 0.000 0.833 123 L CB 0.898 42.910 42.059 -0.079 0.000 1.170 123 L HN 0.923 nan 8.230 nan 0.000 0.442 124 T N 0.911 115.584 114.554 0.198 0.000 3.004 124 T HA 0.201 4.556 4.350 0.008 0.000 0.243 124 T C 0.506 175.316 174.700 0.183 0.000 1.020 124 T CA 0.198 62.420 62.100 0.202 0.000 1.145 124 T CB -0.008 68.970 68.868 0.183 0.000 0.876 124 T HN 0.578 nan 8.240 nan 0.000 0.449 125 E N -0.177 120.114 120.200 0.151 0.000 2.331 125 E HA 0.547 4.902 4.350 0.008 0.000 0.275 125 E C -1.360 175.323 176.600 0.138 0.000 0.895 125 E CA -0.764 55.713 56.400 0.128 0.000 0.753 125 E CB 2.059 31.799 29.700 0.066 0.000 1.216 125 E HN 0.273 nan 8.360 nan 0.000 0.434 126 M N 2.095 121.793 119.600 0.164 0.000 2.471 126 M HA 0.434 4.918 4.480 0.008 0.000 0.309 126 M C 0.673 177.058 176.300 0.141 0.000 1.186 126 M CA -0.249 55.178 55.300 0.213 0.000 1.008 126 M CB 1.557 34.400 32.600 0.405 0.000 1.551 126 M HN 0.751 nan 8.290 nan 0.000 0.477 127 A N -0.249 122.683 122.820 0.187 0.000 2.132 127 A HA 0.028 4.353 4.320 0.008 0.000 0.213 127 A C 0.691 178.337 177.584 0.103 0.000 1.154 127 A CA 0.357 52.462 52.037 0.113 0.000 0.753 127 A CB -0.589 18.470 19.000 0.098 0.000 0.826 127 A HN 0.847 nan 8.150 nan 0.000 0.469 128 H N -1.633 117.458 119.070 0.034 0.000 2.603 128 H HA 0.322 4.883 4.556 0.008 0.000 0.370 128 H C -2.237 173.098 175.328 0.013 0.000 1.225 128 H CA -1.852 54.211 56.048 0.025 0.000 1.410 128 H CB -0.287 29.496 29.762 0.036 0.000 1.495 128 H HN -0.104 nan 8.280 nan 0.000 0.602 129 P HA -0.106 nan 4.420 nan 0.000 0.216 129 P C 1.735 178.888 177.300 -0.245 0.000 1.153 129 P CA 2.363 65.383 63.100 -0.134 0.000 0.858 129 P CB -0.405 31.274 31.700 -0.035 0.000 0.789 130 G N -0.123 108.525 108.800 -0.253 0.000 2.501 130 G HA2 -0.230 3.735 3.960 0.008 0.000 0.220 130 G HA3 -0.230 3.735 3.960 0.008 0.000 0.220 130 G C 1.563 176.261 174.900 -0.337 0.000 1.114 130 G CA 0.726 45.711 45.100 -0.192 0.000 0.757 130 G HN 0.347 nan 8.290 nan 0.000 0.559 131 A N 0.824 123.224 122.820 -0.699 0.000 2.070 131 A HA -0.008 4.316 4.320 0.008 0.000 0.220 131 A C 2.087 179.547 177.584 -0.206 0.000 1.159 131 A CA 1.574 53.390 52.037 -0.368 0.000 0.656 131 A CB -0.247 18.551 19.000 -0.338 0.000 0.800 131 A HN 0.501 nan 8.150 nan 0.000 0.453 132 E N -0.638 119.427 120.200 -0.225 0.000 2.347 132 E HA -0.097 4.257 4.350 0.008 0.000 0.196 132 E C 1.832 178.288 176.600 -0.239 0.000 1.008 132 E CA 0.808 57.099 56.400 -0.182 0.000 0.852 132 E CB -0.235 29.371 29.700 -0.158 0.000 0.783 132 E HN 0.703 nan 8.360 nan 0.000 0.505 133 M N -0.626 118.768 119.600 -0.344 0.000 2.099 133 M HA -0.091 4.393 4.480 0.008 0.000 0.262 133 M C 1.223 176.995 176.300 -0.881 0.000 1.067 133 M CA 1.848 56.744 55.300 -0.674 0.000 1.124 133 M CB 0.028 32.103 32.600 -0.876 0.000 1.353 133 M HN 0.120 nan 8.290 nan 0.000 0.410 134 F N -2.121 117.779 119.950 -0.084 0.000 2.671 134 F HA 0.242 4.774 4.527 0.007 0.000 0.303 134 F C 1.813 177.562 175.800 -0.084 0.000 0.935 134 F CA -0.330 57.614 58.000 -0.092 0.000 1.136 134 F CB 0.010 38.927 39.000 -0.139 0.000 0.929 134 F HN -0.131 nan 8.300 nan 0.000 0.659 135 I N 0.645 121.266 120.570 0.085 0.000 2.202 135 I HA -0.275 3.900 4.170 0.008 0.000 0.242 135 I C 2.567 178.717 176.117 0.055 0.000 1.091 135 I CA 1.532 62.874 61.300 0.070 0.000 1.368 135 I CB -0.389 37.666 38.000 0.093 0.000 1.058 135 I HN 0.236 nan 8.210 nan 0.000 0.410 136 Q N 1.002 120.805 119.800 0.006 0.000 2.112 136 Q HA -0.212 4.133 4.340 0.008 0.000 0.206 136 Q C 2.160 178.163 176.000 0.005 0.000 0.987 136 Q CA 2.031 57.831 55.803 -0.006 0.000 0.858 136 Q CB -0.337 28.374 28.738 -0.046 0.000 0.905 136 Q HN 0.577 nan 8.270 nan 0.000 0.420 137 G N -0.751 108.052 108.800 0.005 0.000 2.509 137 G HA2 -0.063 3.901 3.960 0.008 0.000 0.218 137 G HA3 -0.063 3.901 3.960 0.008 0.000 0.218 137 G C 1.086 176.007 174.900 0.036 0.000 1.124 137 G CA 0.663 45.772 45.100 0.014 0.000 0.776 137 G HN 0.452 nan 8.290 nan 0.000 0.547 138 A N 0.002 122.857 122.820 0.057 0.000 2.288 138 A HA 0.701 5.025 4.320 0.008 0.000 0.216 138 A C 2.459 180.092 177.584 0.081 0.000 1.199 138 A CA 1.191 53.272 52.037 0.074 0.000 0.891 138 A CB -0.099 18.960 19.000 0.098 0.000 0.923 138 A HN 0.460 nan 8.150 nan 0.000 0.500 139 A N 1.033 123.896 122.820 0.073 0.000 1.892 139 A HA -0.244 4.080 4.320 0.008 0.000 0.218 139 A C 1.691 179.309 177.584 0.057 0.000 1.188 139 A CA 2.131 54.214 52.037 0.077 0.000 0.631 139 A CB -0.565 18.469 19.000 0.056 0.000 0.822 139 A HN 0.412 nan 8.150 nan 0.000 0.447 140 D N -0.892 119.527 120.400 0.031 0.000 2.117 140 D HA -0.147 4.498 4.640 0.008 0.000 0.197 140 D C 1.901 178.220 176.300 0.030 0.000 0.987 140 D CA 1.515 55.524 54.000 0.015 0.000 0.829 140 D CB -0.382 40.419 40.800 0.001 0.000 0.961 140 D HN 0.735 nan 8.370 nan 0.000 0.460 141 E N 0.043 120.269 120.200 0.043 0.000 2.106 141 E HA -0.103 4.252 4.350 0.008 0.000 0.192 141 E C 2.236 178.880 176.600 0.073 0.000 0.984 141 E CA 0.398 56.828 56.400 0.051 0.000 0.806 141 E CB -0.007 29.724 29.700 0.052 0.000 0.750 141 E HN 0.237 nan 8.360 nan 0.000 0.458 142 I N 0.691 121.318 120.570 0.095 0.000 2.252 142 I HA -0.242 3.932 4.170 0.008 0.000 0.245 142 I C 2.487 178.688 176.117 0.140 0.000 1.102 142 I CA 0.935 62.310 61.300 0.126 0.000 1.385 142 I CB -0.246 37.851 38.000 0.161 0.000 1.064 142 I HN 0.167 nan 8.210 nan 0.000 0.414 143 A N 0.698 123.587 122.820 0.115 0.000 1.902 143 A HA -0.246 4.079 4.320 0.008 0.000 0.217 143 A C 2.342 179.979 177.584 0.088 0.000 1.181 143 A CA 1.806 53.906 52.037 0.105 0.000 0.623 143 A CB -0.537 18.453 19.000 -0.017 0.000 0.818 143 A HN 0.299 nan 8.150 nan 0.000 0.443 144 R N -0.576 119.957 120.500 0.055 0.000 2.096 144 R HA -0.064 4.280 4.340 0.008 0.000 0.235 144 R C 2.182 178.525 176.300 0.072 0.000 1.127 144 R CA 1.823 57.950 56.100 0.046 0.000 0.968 144 R CB -0.449 29.869 30.300 0.031 0.000 0.861 144 R HN 0.610 nan 8.270 nan 0.000 0.440 145 M N -0.619 119.032 119.600 0.085 0.000 2.117 145 M HA -0.069 4.415 4.480 0.008 0.000 0.262 145 M C 1.916 178.277 176.300 0.102 0.000 1.065 145 M CA 2.271 57.620 55.300 0.082 0.000 1.114 145 M CB -0.442 32.207 32.600 0.081 0.000 1.361 145 M HN 0.321 nan 8.290 nan 0.000 0.408 146 G N -0.153 108.742 108.800 0.159 0.000 2.446 146 G HA2 -0.191 3.773 3.960 0.008 0.000 0.217 146 G HA3 -0.191 3.773 3.960 0.008 0.000 0.217 146 G C 1.335 176.356 174.900 0.202 0.000 1.168 146 G CA 1.120 46.337 45.100 0.197 0.000 0.771 146 G HN 0.406 nan 8.290 nan 0.000 0.551 147 V N 1.443 121.485 119.914 0.213 0.000 2.332 147 V HA -0.164 3.961 4.120 0.008 0.000 0.248 147 V C 2.526 178.674 176.094 0.090 0.000 1.055 147 V CA 2.201 64.591 62.300 0.151 0.000 1.038 147 V CB -0.399 31.472 31.823 0.079 0.000 0.651 147 V HN 0.293 nan 8.190 nan 0.000 0.450 148 D N -0.075 120.369 120.400 0.072 0.000 2.219 148 D HA -0.075 4.569 4.640 0.008 0.000 0.205 148 D C 1.905 178.230 176.300 0.042 0.000 0.970 148 D CA 1.045 55.075 54.000 0.049 0.000 0.851 148 D CB -0.077 40.749 40.800 0.043 0.000 0.943 148 D HN 0.370 nan 8.370 nan 0.000 0.488 149 L N -0.786 120.465 121.223 0.046 0.000 2.558 149 L HA 0.177 4.522 4.340 0.008 0.000 0.225 149 L C 1.452 178.334 176.870 0.019 0.000 1.128 149 L CA 0.423 55.280 54.840 0.029 0.000 0.868 149 L CB 0.066 42.140 42.059 0.024 0.000 1.006 149 L HN 0.112 nan 8.230 nan 0.000 0.454 150 G N 0.070 108.889 108.800 0.032 0.000 2.141 150 G HA2 -0.236 3.729 3.960 0.008 0.000 0.231 150 G HA3 -0.236 3.729 3.960 0.008 0.000 0.231 150 G C 0.236 175.134 174.900 -0.002 0.000 0.984 150 G CA -0.057 45.055 45.100 0.020 0.000 0.660 150 G HN 0.067 nan 8.290 nan 0.000 0.525 151 V N 0.990 120.895 119.914 -0.014 0.000 2.655 151 V HA 0.298 4.422 4.120 0.008 0.000 0.300 151 V C 1.233 177.268 176.094 -0.098 0.000 1.044 151 V CA 0.653 62.867 62.300 -0.143 0.000 1.095 151 V CB 1.448 33.092 31.823 -0.298 0.000 0.952 151 V HN 0.252 nan 8.190 nan 0.000 0.485 152 K N 2.509 122.804 120.400 -0.174 0.000 2.402 152 K HA 0.298 4.622 4.320 0.008 0.000 0.204 152 K C -0.116 176.437 176.600 -0.078 0.000 1.056 152 K CA 0.008 56.279 56.287 -0.026 0.000 1.069 152 K CB 0.447 32.925 32.500 -0.036 0.000 0.888 152 K HN 0.577 nan 8.250 nan 0.000 0.546 153 N N 0.572 119.006 118.700 -0.444 0.000 2.296 153 N HA 0.316 5.060 4.740 0.008 0.000 0.294 153 N C -1.186 173.958 175.510 -0.611 0.000 1.033 153 N CA -0.352 52.361 53.050 -0.562 0.000 0.839 153 N CB 1.558 39.222 38.487 -1.372 0.000 1.395 153 N HN -0.135 nan 8.380 nan 0.000 0.479 154 Y N -0.469 119.819 120.300 -0.020 0.000 2.581 154 Y HA 0.549 5.103 4.550 0.008 0.000 0.345 154 Y C -0.151 175.866 175.900 0.196 0.000 1.036 154 Y CA -0.907 57.252 58.100 0.099 0.000 1.042 154 Y CB 1.768 40.254 38.460 0.044 0.000 1.289 154 Y HN 0.078 nan 8.280 nan 0.000 0.471 155 V N 1.244 121.347 119.914 0.315 0.000 2.588 155 V HA 0.927 5.052 4.120 0.008 0.000 0.304 155 V C -0.109 176.075 176.094 0.151 0.000 1.042 155 V CA -0.598 61.819 62.300 0.197 0.000 0.877 155 V CB 1.478 33.382 31.823 0.134 0.000 0.996 155 V HN 0.935 nan 8.190 nan 0.000 0.425 156 G N 3.868 112.728 108.800 0.100 0.000 2.672 156 G HA2 0.768 4.733 3.960 0.008 0.000 0.292 156 G HA3 0.768 4.733 3.960 0.008 0.000 0.292 156 G C -3.277 171.655 174.900 0.053 0.000 1.375 156 G CA -1.553 43.590 45.100 0.072 0.000 0.890 156 G HN 0.493 nan 8.290 nan 0.000 0.476 157 P HA 0.148 nan 4.420 nan 0.000 0.282 157 P C 0.725 178.041 177.300 0.028 0.000 1.274 157 P CA 0.017 63.139 63.100 0.038 0.000 0.770 157 P CB 2.002 33.723 31.700 0.034 0.000 0.867 158 S N 3.163 118.884 115.700 0.035 0.000 2.423 158 S HA -0.108 4.366 4.470 0.008 0.000 0.231 158 S C 1.678 176.297 174.600 0.031 0.000 1.014 158 S CA 2.002 60.225 58.200 0.038 0.000 0.965 158 S CB -0.993 62.226 63.200 0.033 0.000 0.785 158 S HN 0.628 nan 8.310 nan 0.000 0.495 159 T N -0.565 114.003 114.554 0.023 0.000 3.051 159 T HA 0.113 4.468 4.350 0.008 0.000 0.269 159 T C 0.813 175.514 174.700 0.001 0.000 1.127 159 T CA 0.351 62.459 62.100 0.013 0.000 1.107 159 T CB -0.273 68.603 68.868 0.013 0.000 0.898 159 T HN 0.351 nan 8.240 nan 0.000 0.517 160 R N 1.115 121.611 120.500 -0.007 0.000 2.547 160 R HA 0.281 4.626 4.340 0.008 0.000 0.280 160 R C -2.577 173.693 176.300 -0.050 0.000 1.630 160 R CA -1.728 54.355 56.100 -0.028 0.000 1.470 160 R CB 1.429 31.704 30.300 -0.040 0.000 1.178 160 R HN 0.158 nan 8.270 nan 0.000 0.591 161 P HA -0.232 nan 4.420 nan 0.000 0.219 161 P C 1.275 178.416 177.300 -0.265 0.000 1.146 161 P CA 1.031 64.096 63.100 -0.058 0.000 0.808 161 P CB 0.338 32.107 31.700 0.115 0.000 0.779 162 E N 0.060 120.159 120.200 -0.169 0.000 2.150 162 E HA -0.175 4.179 4.350 0.008 0.000 0.193 162 E C 1.674 178.137 176.600 -0.229 0.000 0.985 162 E CA 1.153 57.433 56.400 -0.200 0.000 0.814 162 E CB -0.602 29.037 29.700 -0.102 0.000 0.752 162 E HN 0.158 nan 8.360 nan 0.000 0.466 163 R N 0.251 120.647 120.500 -0.173 0.000 2.093 163 R HA 0.061 4.406 4.340 0.008 0.000 0.224 163 R C 2.452 178.639 176.300 -0.189 0.000 1.101 163 R CA 0.464 56.478 56.100 -0.143 0.000 0.979 163 R CB -0.934 29.316 30.300 -0.085 0.000 0.877 163 R HN 0.225 nan 8.270 nan 0.000 0.441 164 L N 0.953 122.033 121.223 -0.238 0.000 2.083 164 L HA -0.088 4.256 4.340 0.008 0.000 0.209 164 L C 2.421 179.023 176.870 -0.448 0.000 1.083 164 L CA 1.667 56.357 54.840 -0.249 0.000 0.752 164 L CB -0.749 41.212 42.059 -0.165 0.000 0.899 164 L HN 0.096 nan 8.230 nan 0.000 0.433 165 S N -0.881 114.306 115.700 -0.854 0.000 2.356 165 S HA -0.251 4.224 4.470 0.008 0.000 0.223 165 S C 2.285 176.684 174.600 -0.335 0.000 1.032 165 S CA 1.377 59.039 58.200 -0.897 0.000 1.005 165 S CB -0.300 62.322 63.200 -0.964 0.000 0.867 165 S HN 0.455 nan 8.310 nan 0.000 0.449 166 R N 0.961 121.307 120.500 -0.258 0.000 2.096 166 R HA 0.016 4.361 4.340 0.008 0.000 0.235 166 R C 2.165 178.390 176.300 -0.126 0.000 1.127 166 R CA 1.717 57.729 56.100 -0.147 0.000 0.968 166 R CB -1.233 28.997 30.300 -0.118 0.000 0.861 166 R HN 0.499 nan 8.270 nan 0.000 0.440 167 L N 0.464 121.604 121.223 -0.139 0.000 2.056 167 L HA -0.016 4.329 4.340 0.008 0.000 0.207 167 L C 2.283 179.065 176.870 -0.147 0.000 1.078 167 L CA 2.013 56.776 54.840 -0.129 0.000 0.749 167 L CB -0.715 41.282 42.059 -0.103 0.000 0.901 167 L HN 0.158 nan 8.230 nan 0.000 0.433 168 R N 0.356 120.788 120.500 -0.113 0.000 2.105 168 R HA -0.219 4.126 4.340 0.008 0.000 0.239 168 R C 2.251 178.515 176.300 -0.060 0.000 1.135 168 R CA 2.034 58.098 56.100 -0.060 0.000 0.967 168 R CB -0.721 29.610 30.300 0.052 0.000 0.861 168 R HN 0.674 nan 8.270 nan 0.000 0.442 169 E N -0.280 119.884 120.200 -0.061 0.000 2.077 169 E HA -0.175 4.179 4.350 0.008 0.000 0.193 169 E C 1.846 178.410 176.600 -0.060 0.000 0.989 169 E CA 1.692 58.065 56.400 -0.045 0.000 0.800 169 E CB -0.128 29.545 29.700 -0.045 0.000 0.746 169 E HN 0.485 nan 8.360 nan 0.000 0.452 170 I N 1.343 121.860 120.570 -0.089 0.000 2.286 170 I HA -0.208 3.966 4.170 0.008 0.000 0.245 170 I C 2.514 178.553 176.117 -0.129 0.000 1.104 170 I CA 0.900 62.143 61.300 -0.095 0.000 1.397 170 I CB -0.244 37.695 38.000 -0.101 0.000 1.072 170 I HN 0.296 nan 8.210 nan 0.000 0.417 171 I N -1.165 119.275 120.570 -0.216 0.000 3.251 171 I HA 0.338 4.512 4.170 0.008 0.000 0.277 171 I C 1.053 177.100 176.117 -0.117 0.000 1.268 171 I CA 0.351 61.486 61.300 -0.276 0.000 1.449 171 I CB -0.776 36.829 38.000 -0.659 0.000 1.083 171 I HN 0.229 nan 8.210 nan 0.000 0.464 172 G N 1.708 110.465 108.800 -0.072 0.000 2.781 172 G HA2 -0.204 3.761 3.960 0.008 0.000 0.683 172 G HA3 -0.204 3.761 3.960 0.008 0.000 0.683 172 G C 0.031 174.932 174.900 0.003 0.000 1.390 172 G CA -0.039 45.049 45.100 -0.020 0.000 0.850 172 G HN 0.284 nan 8.290 nan 0.000 0.557 173 Q N -0.255 119.558 119.800 0.022 0.000 2.378 173 Q HA -0.002 4.342 4.340 0.008 0.000 0.205 173 Q C 1.820 177.854 176.000 0.056 0.000 0.954 173 Q CA 1.610 57.436 55.803 0.038 0.000 0.901 173 Q CB 0.030 28.789 28.738 0.035 0.000 0.981 173 Q HN 0.698 nan 8.270 nan 0.000 0.483 174 D N 0.392 120.825 120.400 0.053 0.000 2.277 174 D HA 0.010 4.655 4.640 0.008 0.000 0.208 174 D C 0.301 176.662 176.300 0.102 0.000 0.962 174 D CA 0.269 54.309 54.000 0.068 0.000 0.865 174 D CB 0.302 41.132 40.800 0.049 0.000 0.939 174 D HN -0.019 nan 8.370 nan 0.000 0.510 175 S N 0.276 116.043 115.700 0.112 0.000 2.593 175 S HA 0.187 4.662 4.470 0.008 0.000 0.269 175 S C -0.193 174.551 174.600 0.239 0.000 1.334 175 S CA -0.519 57.792 58.200 0.184 0.000 1.015 175 S CB 0.809 64.125 63.200 0.194 0.000 0.912 175 S HN 0.056 nan 8.310 nan 0.000 0.541 176 F N 2.685 122.693 119.950 0.095 0.000 2.415 176 F HA 0.626 5.157 4.527 0.007 0.000 0.348 176 F C -0.737 175.167 175.800 0.174 0.000 1.119 176 F CA -1.159 56.898 58.000 0.095 0.000 1.069 176 F CB 0.785 39.806 39.000 0.035 0.000 1.124 176 F HN 0.322 nan 8.300 nan 0.000 0.472 177 L N 8.731 129.772 121.223 -0.303 0.000 2.381 177 L HA 0.634 4.979 4.340 0.008 0.000 0.274 177 L C -1.137 175.556 176.870 -0.293 0.000 0.988 177 L CA -0.702 54.059 54.840 -0.132 0.000 0.824 177 L CB 1.392 43.435 42.059 -0.026 0.000 1.263 177 L HN 0.578 nan 8.230 nan 0.000 0.410 178 I N 0.956 121.468 120.570 -0.096 0.000 2.693 178 I HA 0.842 5.017 4.170 0.008 0.000 0.303 178 I C -0.678 175.432 176.117 -0.012 0.000 1.025 178 I CA -0.576 60.664 61.300 -0.100 0.000 1.086 178 I CB 2.201 40.164 38.000 -0.062 0.000 1.268 178 I HN 0.629 nan 8.210 nan 0.000 0.440 179 S N 5.427 121.118 115.700 -0.016 0.000 2.677 179 S HA 0.652 5.126 4.470 0.008 0.000 0.283 179 S C -2.859 171.748 174.600 0.011 0.000 1.159 179 S CA -1.039 57.168 58.200 0.012 0.000 1.001 179 S CB 1.845 65.060 63.200 0.025 0.000 1.032 179 S HN 0.664 nan 8.310 nan 0.000 0.487 180 P HA 0.604 nan 4.420 nan 0.000 0.286 180 P C 0.479 177.797 177.300 0.029 0.000 1.292 180 P CA 0.055 63.166 63.100 0.018 0.000 0.842 180 P CB 1.210 32.922 31.700 0.019 0.000 1.207 181 G N -1.424 107.391 108.800 0.025 0.000 2.148 181 G HA2 -0.141 3.824 3.960 0.008 0.000 0.203 181 G HA3 -0.141 3.824 3.960 0.008 0.000 0.203 181 G C -0.307 174.602 174.900 0.014 0.000 0.993 181 G CA -0.237 44.880 45.100 0.028 0.000 0.661 181 G HN 0.475 nan 8.290 nan 0.000 0.518 182 V N 0.765 120.682 119.914 0.005 0.000 2.461 182 V HA 0.678 4.803 4.120 0.008 0.000 0.275 182 V C 1.529 177.612 176.094 -0.020 0.000 1.047 182 V CA 1.233 63.531 62.300 -0.004 0.000 0.955 182 V CB 0.544 32.364 31.823 -0.004 0.000 0.988 182 V HN 1.959 nan 8.190 nan 0.000 0.471 183 G N 4.955 113.742 108.800 -0.021 0.000 3.226 183 G HA2 -0.202 3.763 3.960 0.008 0.000 0.270 183 G HA3 -0.202 3.763 3.960 0.008 0.000 0.270 183 G C 1.159 176.038 174.900 -0.035 0.000 1.592 183 G CA 0.335 45.413 45.100 -0.036 0.000 1.055 183 G HN 1.322 nan 8.290 nan 0.000 0.582 184 A N -0.095 122.695 122.820 -0.051 0.000 1.917 184 A HA -0.072 4.252 4.320 0.008 0.000 0.219 184 A C 2.221 179.793 177.584 -0.020 0.000 1.182 184 A CA 2.666 54.676 52.037 -0.046 0.000 0.633 184 A CB -0.609 18.350 19.000 -0.068 0.000 0.819 184 A HN 0.790 nan 8.150 nan 0.000 0.448 185 Q N -2.151 117.644 119.800 -0.008 0.000 2.444 185 Q HA 0.271 4.616 4.340 0.008 0.000 0.206 185 Q C 1.238 177.243 176.000 0.009 0.000 0.948 185 Q CA 0.454 56.263 55.803 0.011 0.000 0.946 185 Q CB 0.193 28.948 28.738 0.029 0.000 1.027 185 Q HN 0.911 nan 8.270 nan 0.000 0.513 186 G N 0.014 108.814 108.800 -0.000 0.000 2.253 186 G HA2 -0.202 3.763 3.960 0.008 0.000 0.209 186 G HA3 -0.202 3.763 3.960 0.008 0.000 0.209 186 G C 0.418 175.320 174.900 0.003 0.000 0.997 186 G CA -0.501 44.599 45.100 0.000 0.000 0.640 186 G HN 0.511 nan 8.290 nan 0.000 0.496 187 G N 0.120 108.924 108.800 0.007 0.000 2.544 187 G HA2 0.439 4.404 3.960 0.008 0.000 0.242 187 G HA3 0.439 4.404 3.960 0.008 0.000 0.242 187 G C -0.511 174.394 174.900 0.007 0.000 1.247 187 G CA 0.724 45.831 45.100 0.012 0.000 0.840 187 G HN 0.431 nan 8.290 nan 0.000 0.578 188 D N 1.320 121.729 120.400 0.014 0.000 2.193 188 D HA 0.418 5.063 4.640 0.008 0.000 0.244 188 D C -1.387 174.918 176.300 0.008 0.000 1.064 188 D CA -1.813 52.192 54.000 0.008 0.000 0.845 188 D CB 2.238 43.045 40.800 0.011 0.000 1.148 188 D HN 0.022 nan 8.370 nan 0.000 0.464 189 P HA -0.053 nan 4.420 nan 0.000 0.213 189 P C 1.321 178.617 177.300 -0.006 0.000 1.170 189 P CA 1.266 64.363 63.100 -0.004 0.000 0.898 189 P CB 0.099 31.792 31.700 -0.012 0.000 0.787 190 G N 0.009 108.802 108.800 -0.012 0.000 2.446 190 G HA2 -0.250 3.715 3.960 0.008 0.000 0.217 190 G HA3 -0.250 3.715 3.960 0.008 0.000 0.217 190 G C 1.546 176.427 174.900 -0.032 0.000 1.168 190 G CA 0.697 45.783 45.100 -0.023 0.000 0.771 190 G HN 0.195 nan 8.290 nan 0.000 0.551 191 E N 0.369 120.563 120.200 -0.009 0.000 2.110 191 E HA -0.091 4.264 4.350 0.008 0.000 0.193 191 E C 2.797 179.421 176.600 0.040 0.000 0.988 191 E CA 1.378 57.783 56.400 0.008 0.000 0.804 191 E CB -0.696 29.035 29.700 0.052 0.000 0.745 191 E HN 0.353 nan 8.360 nan 0.000 0.458 192 T N 1.700 116.289 114.554 0.058 0.000 2.788 192 T HA -0.065 4.290 4.350 0.008 0.000 0.268 192 T C 1.939 176.673 174.700 0.056 0.000 1.044 192 T CA 0.639 62.800 62.100 0.101 0.000 1.139 192 T CB -0.136 68.769 68.868 0.062 0.000 0.867 192 T HN 0.107 nan 8.240 nan 0.000 0.454 193 L N 0.567 121.781 121.223 -0.015 0.000 2.622 193 L HA 0.090 4.435 4.340 0.008 0.000 0.233 193 L C 2.503 179.289 176.870 -0.140 0.000 1.156 193 L CA 0.503 55.313 54.840 -0.050 0.000 0.866 193 L CB -0.348 41.689 42.059 -0.037 0.000 0.980 193 L HN 0.157 nan 8.230 nan 0.000 0.448 194 R N -0.807 119.523 120.500 -0.282 0.000 2.189 194 R HA -0.040 4.304 4.340 0.008 0.000 0.218 194 R C 1.379 177.220 176.300 -0.766 0.000 1.074 194 R CA 1.265 57.011 56.100 -0.592 0.000 0.991 194 R CB 0.065 29.807 30.300 -0.930 0.000 0.883 194 R HN 0.316 nan 8.270 nan 0.000 0.457 195 F N -0.974 118.965 119.950 -0.018 0.000 2.640 195 F HA 0.363 4.894 4.527 0.007 0.000 0.285 195 F C 0.936 176.714 175.800 -0.036 0.000 1.031 195 F CA -0.595 57.391 58.000 -0.024 0.000 1.240 195 F CB 0.128 39.113 39.000 -0.025 0.000 1.011 195 F HN -0.154 nan 8.300 nan 0.000 0.656 196 A N 0.540 123.430 122.820 0.118 0.000 2.302 196 A HA 0.267 4.592 4.320 0.008 0.000 0.285 196 A C 0.643 178.200 177.584 -0.046 0.000 1.105 196 A CA -0.351 51.695 52.037 0.016 0.000 0.816 196 A CB 0.242 19.246 19.000 0.007 0.000 1.067 196 A HN 0.239 nan 8.150 nan 0.000 0.489 197 D N 0.205 120.520 120.400 -0.143 0.000 2.234 197 D HA 0.234 4.879 4.640 0.008 0.000 0.205 197 D C 0.622 176.878 176.300 -0.073 0.000 0.962 197 D CA 1.713 55.645 54.000 -0.112 0.000 0.855 197 D CB 0.305 40.974 40.800 -0.219 0.000 0.951 197 D HN 0.666 nan 8.370 nan 0.000 0.500 198 A N 0.582 123.317 122.820 -0.141 0.000 2.594 198 A HA 0.593 4.917 4.320 0.008 0.000 0.295 198 A C -0.841 176.721 177.584 -0.038 0.000 1.071 198 A CA -0.809 51.205 52.037 -0.039 0.000 0.685 198 A CB 1.276 20.294 19.000 0.031 0.000 1.285 198 A HN 0.100 nan 8.150 nan 0.000 0.405 199 I N -0.846 119.722 120.570 -0.004 0.000 2.525 199 I HA 0.748 4.923 4.170 0.008 0.000 0.301 199 I C -0.843 175.275 176.117 0.001 0.000 0.992 199 I CA -0.882 60.416 61.300 -0.003 0.000 1.162 199 I CB 1.586 39.588 38.000 0.003 0.000 1.332 199 I HN 0.468 nan 8.210 nan 0.000 0.458 200 I N 5.103 125.671 120.570 -0.003 0.000 2.354 200 I HA 0.467 4.641 4.170 0.008 0.000 0.292 200 I C -0.699 175.419 176.117 0.002 0.000 0.989 200 I CA -0.826 60.473 61.300 -0.003 0.000 1.188 200 I CB 1.922 39.913 38.000 -0.014 0.000 1.342 200 I HN 0.340 nan 8.210 nan 0.000 0.457 201 V N 5.527 125.445 119.914 0.007 0.000 2.577 201 V HA 0.548 4.673 4.120 0.008 0.000 0.303 201 V C 0.474 176.576 176.094 0.013 0.000 1.042 201 V CA -0.316 61.980 62.300 -0.005 0.000 0.872 201 V CB 1.382 33.193 31.823 -0.020 0.000 0.998 201 V HN 0.962 nan 8.190 nan 0.000 0.423 202 G N 3.150 111.940 108.800 -0.017 0.000 2.529 202 G HA2 0.117 4.082 3.960 0.008 0.000 0.220 202 G HA3 0.117 4.082 3.960 0.008 0.000 0.220 202 G C 1.091 175.700 174.900 -0.484 0.000 1.976 202 G CA -0.125 44.977 45.100 0.003 0.000 0.789 202 G HN 0.545 nan 8.290 nan 0.000 0.695 203 R N 0.569 120.622 120.500 -0.745 0.000 2.117 203 R HA -0.081 4.264 4.340 0.008 0.000 0.243 203 R C 2.848 178.860 176.300 -0.481 0.000 1.143 203 R CA 1.649 57.198 56.100 -0.918 0.000 0.968 203 R CB -0.418 29.592 30.300 -0.484 0.000 0.863 203 R HN 0.297 nan 8.270 nan 0.000 0.444 204 S N 0.326 115.863 115.700 -0.272 0.000 2.419 204 S HA -0.098 4.377 4.470 0.008 0.000 0.235 204 S C 1.799 176.313 174.600 -0.143 0.000 1.019 204 S CA 1.061 59.163 58.200 -0.163 0.000 0.982 204 S CB -0.064 63.071 63.200 -0.108 0.000 0.789 204 S HN 0.252 nan 8.310 nan 0.000 0.490 205 I N -0.199 120.280 120.570 -0.153 0.000 2.685 205 I HA -0.022 4.153 4.170 0.008 0.000 0.251 205 I C 2.111 178.216 176.117 -0.021 0.000 1.102 205 I CA 0.557 61.813 61.300 -0.072 0.000 1.442 205 I CB -0.325 37.662 38.000 -0.021 0.000 1.194 205 I HN 0.367 nan 8.210 nan 0.000 0.448 206 Y N 0.839 121.136 120.300 -0.006 0.000 2.509 206 Y HA 0.126 4.680 4.550 0.006 0.000 0.293 206 Y C 1.653 177.556 175.900 0.006 0.000 1.133 206 Y CA 0.773 58.875 58.100 0.003 0.000 1.283 206 Y CB -0.879 37.588 38.460 0.012 0.000 1.001 206 Y HN 0.051 nan 8.280 nan 0.000 0.555 207 L N 0.532 121.727 121.223 -0.046 0.000 2.640 207 L HA 0.460 4.805 4.340 0.008 0.000 0.230 207 L C 1.300 178.166 176.870 -0.005 0.000 1.123 207 L CA -0.166 54.681 54.840 0.012 0.000 0.900 207 L CB -0.289 41.725 42.059 -0.075 0.000 1.146 207 L HN 0.263 nan 8.230 nan 0.000 0.484 208 A N -0.006 122.801 122.820 -0.021 0.000 2.425 208 A HA 0.029 4.354 4.320 0.008 0.000 0.242 208 A C 0.763 178.350 177.584 0.004 0.000 1.077 208 A CA -0.216 51.809 52.037 -0.019 0.000 0.781 208 A CB 0.273 19.254 19.000 -0.032 0.000 1.020 208 A HN 0.132 nan 8.150 nan 0.000 0.494 209 D N -0.015 120.386 120.400 0.000 0.000 2.219 209 D HA -0.064 4.581 4.640 0.008 0.000 0.205 209 D C 0.098 176.404 176.300 0.011 0.000 0.970 209 D CA 1.447 55.452 54.000 0.008 0.000 0.851 209 D CB 0.126 40.928 40.800 0.004 0.000 0.943 209 D HN 0.495 nan 8.370 nan 0.000 0.488 210 N N -0.557 118.144 118.700 0.002 0.000 2.648 210 N HA 0.148 4.893 4.740 0.008 0.000 0.261 210 N C -2.290 173.216 175.510 -0.007 0.000 1.138 210 N CA -1.703 51.349 53.050 0.004 0.000 0.804 210 N CB 1.833 40.319 38.487 -0.001 0.000 1.237 210 N HN -0.273 nan 8.380 nan 0.000 0.532 211 P HA -0.089 nan 4.420 nan 0.000 0.216 211 P C 1.013 178.296 177.300 -0.029 0.000 1.150 211 P CA 1.333 64.433 63.100 0.000 0.000 0.843 211 P CB 0.384 32.105 31.700 0.036 0.000 0.787 212 A N -0.090 122.732 122.820 0.002 0.000 1.902 212 A HA -0.114 4.211 4.320 0.008 0.000 0.217 212 A C 2.320 179.802 177.584 -0.170 0.000 1.181 212 A CA 2.087 54.126 52.037 0.004 0.000 0.623 212 A CB -1.588 17.506 19.000 0.156 0.000 0.818 212 A HN 0.198 nan 8.150 nan 0.000 0.443 213 A N -0.239 122.527 122.820 -0.091 0.000 1.930 213 A HA 0.201 4.526 4.320 0.008 0.000 0.217 213 A C 2.477 179.971 177.584 -0.150 0.000 1.175 213 A CA 1.949 53.921 52.037 -0.109 0.000 0.627 213 A CB -0.916 18.055 19.000 -0.049 0.000 0.815 213 A HN 1.004 nan 8.150 nan 0.000 0.443 214 A N -0.077 122.668 122.820 -0.126 0.000 1.898 214 A HA 0.183 4.508 4.320 0.008 0.000 0.216 214 A C 2.507 179.989 177.584 -0.170 0.000 1.181 214 A CA 2.023 53.989 52.037 -0.119 0.000 0.620 214 A CB -1.005 17.944 19.000 -0.086 0.000 0.819 214 A HN 1.008 nan 8.150 nan 0.000 0.442 215 A N -0.110 122.568 122.820 -0.237 0.000 1.902 215 A HA 0.171 4.496 4.320 0.008 0.000 0.217 215 A C 2.513 179.827 177.584 -0.450 0.000 1.181 215 A CA 2.085 53.941 52.037 -0.300 0.000 0.623 215 A CB -1.051 17.764 19.000 -0.307 0.000 0.818 215 A HN 1.066 nan 8.150 nan 0.000 0.443 216 A N -0.474 121.926 122.820 -0.701 0.000 1.933 216 A HA 0.099 4.423 4.320 0.008 0.000 0.218 216 A C 2.395 179.841 177.584 -0.229 0.000 1.175 216 A CA 1.981 53.674 52.037 -0.573 0.000 0.628 216 A CB -1.357 17.360 19.000 -0.471 0.000 0.814 216 A HN 0.727 nan 8.150 nan 0.000 0.444 217 G N -0.081 108.611 108.800 -0.181 0.000 2.418 217 G HA2 -0.167 3.797 3.960 0.008 0.000 0.217 217 G HA3 -0.167 3.797 3.960 0.008 0.000 0.217 217 G C 1.528 176.379 174.900 -0.083 0.000 1.158 217 G CA 1.066 46.105 45.100 -0.102 0.000 0.771 217 G HN 0.472 nan 8.290 nan 0.000 0.545 218 I N 0.582 121.093 120.570 -0.097 0.000 2.179 218 I HA -0.156 4.018 4.170 0.008 0.000 0.242 218 I C 2.642 178.731 176.117 -0.047 0.000 1.088 218 I CA 0.902 62.163 61.300 -0.065 0.000 1.357 218 I CB -0.163 37.797 38.000 -0.065 0.000 1.051 218 I HN 0.149 nan 8.210 nan 0.000 0.409 219 I N 0.220 120.757 120.570 -0.056 0.000 2.286 219 I HA -0.239 3.935 4.170 0.008 0.000 0.248 219 I C 2.402 178.515 176.117 -0.006 0.000 1.115 219 I CA 1.117 62.409 61.300 -0.013 0.000 1.392 219 I CB -0.377 37.635 38.000 0.019 0.000 1.065 219 I HN 0.232 nan 8.210 nan 0.000 0.418 220 E N 0.551 120.739 120.200 -0.020 0.000 2.208 220 E HA -0.130 4.225 4.350 0.008 0.000 0.193 220 E C 2.298 178.891 176.600 -0.013 0.000 0.988 220 E CA 1.410 57.804 56.400 -0.010 0.000 0.828 220 E CB -0.182 29.509 29.700 -0.015 0.000 0.763 220 E HN 0.505 nan 8.360 nan 0.000 0.478 221 S N 0.450 116.138 115.700 -0.020 0.000 2.515 221 S HA -0.011 4.464 4.470 0.008 0.000 0.231 221 S C 1.302 175.893 174.600 -0.015 0.000 0.987 221 S CA 0.041 58.230 58.200 -0.019 0.000 0.936 221 S CB -0.620 62.566 63.200 -0.023 0.000 0.766 221 S HN 0.307 nan 8.310 nan 0.000 0.528 222 I N 0.000 120.563 120.570 -0.011 0.000 2.984 222 I HA 0.000 4.175 4.170 0.008 0.000 0.288 222 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 222 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494