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 3h0u_1_A DATA FIRST_RESID 6 DATA SEQUENCE SLTASYETIK ARLDGTVLSA TFNAPPMNLI GPEVVRDLVA LLEELAHPTA DATA SEQUENCE PRVVIFDSAD ADFFFPHVDM TKVPEYTAEA AKAGGPGDAS LGMLFRKLSQ DATA SEQUENCE LPAVTIAKLR GRARGAGSEF LLACDMRFAS RENAILGQPE VGIGAPPGAG DATA SEQUENCE AIQHLTRLLG RGRALEAVLT SSDFDADLAE RYGWVNRAVP DAELDEFVAG DATA SEQUENCE IAARMSGFPR DALIAAKSAI NAISLPAPAE VRADAALFQQ LVRGEKVQQR DATA SEQUENCE TAELFKQGFQ TRGATELDLG DALGHLKA 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.584 174.600 -0.027 0.000 1.055 6 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 6 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 7 L N 2.487 123.696 121.223 -0.023 0.000 2.601 7 L HA 0.451 4.792 4.340 0.001 0.000 0.277 7 L C 0.451 177.304 176.870 -0.028 0.000 1.219 7 L CA 0.988 55.812 54.840 -0.026 0.000 0.915 7 L CB 0.619 42.666 42.059 -0.020 0.000 1.160 7 L HN 0.446 nan 8.230 nan 0.000 0.494 8 T N 2.386 116.916 114.554 -0.041 0.000 2.942 8 T HA 0.573 4.923 4.350 0.001 0.000 0.327 8 T C -0.813 173.836 174.700 -0.085 0.000 1.360 8 T CA -0.371 61.704 62.100 -0.041 0.000 1.055 8 T CB 1.303 70.152 68.868 -0.031 0.000 1.261 8 T HN 0.635 nan 8.240 nan 0.000 0.485 9 A N 2.389 125.144 122.820 -0.107 0.000 2.425 9 A HA 0.703 5.024 4.320 0.001 0.000 0.249 9 A C 0.414 177.737 177.584 -0.434 0.000 1.084 9 A CA -0.119 51.744 52.037 -0.290 0.000 0.781 9 A CB 0.484 19.288 19.000 -0.326 0.000 1.019 9 A HN 0.734 nan 8.150 nan 0.000 0.490 10 S N -0.016 115.358 115.700 -0.544 0.000 2.638 10 S HA 0.831 5.301 4.470 0.001 0.000 0.302 10 S C -1.375 172.833 174.600 -0.652 0.000 1.096 10 S CA -0.406 57.520 58.200 -0.458 0.000 0.953 10 S CB 0.611 63.703 63.200 -0.180 0.000 1.107 10 S HN 0.524 nan 8.310 nan 0.000 0.503 11 Y N 0.319 120.623 120.300 0.006 0.000 2.634 11 Y HA 0.409 4.960 4.550 0.001 0.000 0.340 11 Y C 1.390 177.302 175.900 0.021 0.000 1.058 11 Y CA -0.857 57.257 58.100 0.022 0.000 1.081 11 Y CB 0.855 39.340 38.460 0.041 0.000 1.295 11 Y HN 0.783 nan 8.280 nan 0.000 0.487 12 E N -0.063 120.260 120.200 0.205 0.000 2.097 12 E HA -0.216 4.134 4.350 0.001 0.000 0.196 12 E C 1.110 177.779 176.600 0.115 0.000 1.000 12 E CA 2.304 58.777 56.400 0.121 0.000 0.804 12 E CB 0.119 29.882 29.700 0.105 0.000 0.740 12 E HN 0.812 nan 8.360 nan 0.000 0.454 13 T N -2.420 112.224 114.554 0.150 0.000 3.044 13 T HA 0.318 4.669 4.350 0.001 0.000 0.260 13 T C 0.572 175.363 174.700 0.151 0.000 1.019 13 T CA -0.413 61.772 62.100 0.141 0.000 0.921 13 T CB 0.155 69.116 68.868 0.154 0.000 1.053 13 T HN 0.001 nan 8.240 nan 0.000 0.533 14 I N 1.536 122.192 120.570 0.144 0.000 2.468 14 I HA 0.432 4.603 4.170 0.001 0.000 0.284 14 I C -0.893 175.264 176.117 0.068 0.000 1.038 14 I CA -1.173 60.151 61.300 0.039 0.000 1.083 14 I CB 2.239 40.260 38.000 0.035 0.000 1.223 14 I HN -0.107 nan 8.210 nan 0.000 0.443 15 K N 5.957 126.343 120.400 -0.024 0.000 2.273 15 K HA 0.666 4.986 4.320 0.001 0.000 0.287 15 K C -0.694 175.879 176.600 -0.046 0.000 1.089 15 K CA -0.076 56.195 56.287 -0.027 0.000 0.909 15 K CB 0.880 33.356 32.500 -0.039 0.000 1.123 15 K HN 0.669 nan 8.250 nan 0.000 0.473 16 A N 5.176 127.979 122.820 -0.028 0.000 2.342 16 A HA 0.830 5.151 4.320 0.001 0.000 0.323 16 A C -1.003 176.550 177.584 -0.052 0.000 1.125 16 A CA -0.922 51.095 52.037 -0.034 0.000 0.785 16 A CB 0.801 19.815 19.000 0.023 0.000 1.221 16 A HN 0.797 nan 8.150 nan 0.000 0.463 17 R N 2.093 122.559 120.500 -0.057 0.000 2.626 17 R HA 0.598 4.938 4.340 0.001 0.000 0.274 17 R C -2.427 173.840 176.300 -0.054 0.000 1.031 17 R CA -0.802 55.266 56.100 -0.054 0.000 0.898 17 R CB 0.938 31.208 30.300 -0.050 0.000 1.222 17 R HN 0.656 nan 8.270 nan 0.000 0.455 18 L N 2.079 123.274 121.223 -0.047 0.000 2.287 18 L HA 0.487 4.828 4.340 0.001 0.000 0.287 18 L C -1.101 175.743 176.870 -0.042 0.000 1.022 18 L CA -0.069 54.743 54.840 -0.045 0.000 0.814 18 L CB 1.331 43.367 42.059 -0.037 0.000 1.217 18 L HN 0.593 nan 8.230 nan 0.000 0.420 19 D N 5.529 125.902 120.400 -0.046 0.000 2.461 19 D HA 0.498 5.138 4.640 0.001 0.000 0.240 19 D C 0.763 177.037 176.300 -0.043 0.000 1.094 19 D CA 0.588 54.562 54.000 -0.042 0.000 0.868 19 D CB 1.560 42.334 40.800 -0.044 0.000 1.062 19 D HN 0.856 nan 8.370 nan 0.000 0.530 20 G N 3.066 111.844 108.800 -0.036 0.000 2.601 20 G HA2 -0.364 3.597 3.960 0.001 0.000 0.306 20 G HA3 -0.364 3.597 3.960 0.001 0.000 0.306 20 G C 0.921 175.800 174.900 -0.034 0.000 1.172 20 G CA 0.724 45.804 45.100 -0.034 0.000 0.966 20 G HN 0.481 nan 8.290 nan 0.000 0.542 21 T N 0.206 114.736 114.554 -0.040 0.000 3.129 21 T HA 0.518 4.869 4.350 0.001 0.000 0.267 21 T C 0.115 174.784 174.700 -0.052 0.000 1.018 21 T CA 0.928 63.005 62.100 -0.039 0.000 0.903 21 T CB -0.181 68.666 68.868 -0.035 0.000 1.067 21 T HN 0.742 nan 8.240 nan 0.000 0.549 22 V N 3.025 122.903 119.914 -0.060 0.000 2.347 22 V HA 0.533 4.654 4.120 0.001 0.000 0.280 22 V C -0.295 175.754 176.094 -0.075 0.000 1.021 22 V CA -1.049 61.207 62.300 -0.073 0.000 0.847 22 V CB 1.259 33.035 31.823 -0.079 0.000 0.990 22 V HN 0.303 nan 8.190 nan 0.000 0.444 23 L N 5.157 126.325 121.223 -0.091 0.000 2.292 23 L HA 0.560 4.901 4.340 0.001 0.000 0.284 23 L C 0.345 177.131 176.870 -0.141 0.000 1.065 23 L CA 0.813 55.591 54.840 -0.104 0.000 0.806 23 L CB 1.647 43.643 42.059 -0.106 0.000 1.175 23 L HN 0.642 nan 8.230 nan 0.000 0.431 24 S N 4.237 119.866 115.700 -0.118 0.000 2.433 24 S HA 0.831 5.302 4.470 0.001 0.000 0.310 24 S C -0.404 174.114 174.600 -0.137 0.000 1.097 24 S CA -0.495 57.630 58.200 -0.125 0.000 1.103 24 S CB 1.328 64.481 63.200 -0.079 0.000 0.992 24 S HN 0.838 nan 8.310 nan 0.000 0.469 25 A N 3.208 125.915 122.820 -0.189 0.000 2.311 25 A HA 0.681 5.002 4.320 0.001 0.000 0.306 25 A C -0.200 177.270 177.584 -0.191 0.000 1.189 25 A CA -0.656 51.272 52.037 -0.182 0.000 0.791 25 A CB 0.687 19.562 19.000 -0.209 0.000 1.172 25 A HN 0.572 nan 8.150 nan 0.000 0.481 26 T N 2.982 117.404 114.554 -0.218 0.000 2.770 26 T HA 0.488 4.839 4.350 0.001 0.000 0.283 26 T C -0.587 173.935 174.700 -0.298 0.000 0.988 26 T CA 0.052 62.020 62.100 -0.221 0.000 0.957 26 T CB -0.032 68.762 68.868 -0.124 0.000 0.930 26 T HN 0.345 nan 8.240 nan 0.000 0.443 27 F N 3.204 123.047 119.950 -0.179 0.000 2.467 27 F HA 0.284 4.812 4.527 0.001 0.000 0.362 27 F C 1.222 176.913 175.800 -0.182 0.000 1.090 27 F CA -0.393 57.494 58.000 -0.189 0.000 1.202 27 F CB 0.362 39.121 39.000 -0.401 0.000 1.113 27 F HN 0.514 nan 8.300 nan 0.000 0.541 28 N N 2.322 121.073 118.700 0.085 0.000 2.653 28 N HA 0.567 5.308 4.740 0.001 0.000 0.261 28 N C -1.540 174.007 175.510 0.061 0.000 1.216 28 N CA -0.189 52.880 53.050 0.033 0.000 0.784 28 N CB 0.618 39.106 38.487 0.002 0.000 1.327 28 N HN 0.665 nan 8.380 nan 0.000 0.539 29 A N 3.714 126.569 122.820 0.059 0.000 3.030 29 A HA 0.436 4.757 4.320 0.001 0.000 0.335 29 A C -2.640 174.955 177.584 0.019 0.000 1.089 29 A CA -1.150 50.920 52.037 0.054 0.000 0.807 29 A CB 0.346 19.395 19.000 0.081 0.000 1.099 29 A HN 0.401 nan 8.150 nan 0.000 0.474 30 P HA 0.158 nan 4.420 nan 0.000 0.270 30 P C -1.504 175.793 177.300 -0.006 0.000 1.223 30 P CA -0.720 62.381 63.100 0.001 0.000 0.785 30 P CB 0.519 32.223 31.700 0.007 0.000 0.923 31 P HA 0.047 nan 4.420 nan 0.000 0.227 31 P C 0.662 177.945 177.300 -0.029 0.000 1.161 31 P CA 1.432 64.523 63.100 -0.016 0.000 0.788 31 P CB 0.179 31.870 31.700 -0.015 0.000 0.822 32 M N -4.229 115.326 119.600 -0.076 0.000 3.340 32 M HA 0.408 4.889 4.480 0.001 0.000 0.471 32 M C -0.697 175.500 176.300 -0.173 0.000 1.550 32 M CA -0.398 54.828 55.300 -0.123 0.000 0.754 32 M CB 0.013 32.461 32.600 -0.253 0.000 1.485 32 M HN -0.362 nan 8.290 nan 0.000 0.530 33 N N 1.592 120.243 118.700 -0.082 0.000 2.741 33 N HA -0.111 4.629 4.740 0.001 0.000 0.250 33 N C -0.775 174.718 175.510 -0.027 0.000 1.115 33 N CA 0.630 53.670 53.050 -0.017 0.000 0.724 33 N CB -1.513 36.959 38.487 -0.026 0.000 1.090 33 N HN 0.653 nan 8.380 nan 0.000 0.558 34 L N 0.434 121.557 121.223 -0.167 0.000 2.514 34 L HA 0.053 4.394 4.340 0.001 0.000 0.280 34 L C 1.106 177.856 176.870 -0.200 0.000 1.223 34 L CA 0.249 54.943 54.840 -0.244 0.000 0.864 34 L CB 0.236 42.146 42.059 -0.249 0.000 1.118 34 L HN 0.148 nan 8.230 nan 0.000 0.494 35 I N 2.911 123.280 120.570 -0.337 0.000 2.372 35 I HA 0.126 4.297 4.170 0.001 0.000 0.298 35 I C 0.942 176.830 176.117 -0.381 0.000 1.137 35 I CA 0.176 61.184 61.300 -0.486 0.000 1.314 35 I CB 0.065 37.635 38.000 -0.718 0.000 1.444 35 I HN 0.653 nan 8.210 nan 0.000 0.541 36 G N 6.803 115.480 108.800 -0.205 0.000 2.938 36 G HA2 0.443 4.404 3.960 0.001 0.000 0.258 36 G HA3 0.443 4.404 3.960 0.001 0.000 0.258 36 G C -1.980 172.926 174.900 0.010 0.000 1.356 36 G CA -0.838 44.233 45.100 -0.047 0.000 1.052 36 G HN 0.274 nan 8.290 nan 0.000 0.550 37 P HA -0.038 nan 4.420 nan 0.000 0.218 37 P C 1.013 178.346 177.300 0.055 0.000 1.149 37 P CA 1.179 64.342 63.100 0.104 0.000 0.817 37 P CB 0.371 32.127 31.700 0.095 0.000 0.785 38 E N -0.115 120.111 120.200 0.043 0.000 2.047 38 E HA -0.096 4.254 4.350 0.001 0.000 0.191 38 E C 2.191 178.817 176.600 0.042 0.000 0.987 38 E CA 0.847 57.275 56.400 0.046 0.000 0.799 38 E CB -1.337 28.393 29.700 0.051 0.000 0.752 38 E HN -0.023 nan 8.360 nan 0.000 0.449 39 V N 0.518 120.446 119.914 0.023 0.000 2.287 39 V HA -0.259 3.861 4.120 0.001 0.000 0.248 39 V C 2.225 178.317 176.094 -0.003 0.000 1.053 39 V CA 1.525 63.840 62.300 0.025 0.000 1.027 39 V CB -0.486 31.299 31.823 -0.064 0.000 0.646 39 V HN 0.142 nan 8.190 nan 0.000 0.447 40 V N 0.025 119.915 119.914 -0.041 0.000 2.295 40 V HA -0.273 3.848 4.120 0.001 0.000 0.246 40 V C 2.574 178.675 176.094 0.011 0.000 1.049 40 V CA 2.406 64.693 62.300 -0.021 0.000 1.024 40 V CB -0.834 30.983 31.823 -0.010 0.000 0.648 40 V HN 0.522 nan 8.190 nan 0.000 0.447 41 R N 0.230 120.741 120.500 0.018 0.000 2.096 41 R HA -0.233 4.108 4.340 0.001 0.000 0.240 41 R C 1.998 178.275 176.300 -0.038 0.000 1.139 41 R CA 2.405 58.513 56.100 0.013 0.000 0.952 41 R CB -0.461 29.858 30.300 0.032 0.000 0.854 41 R HN 0.511 nan 8.270 nan 0.000 0.436 42 D N 0.558 120.920 120.400 -0.062 0.000 2.144 42 D HA -0.148 4.493 4.640 0.001 0.000 0.200 42 D C 1.851 177.959 176.300 -0.320 0.000 0.978 42 D CA 0.724 54.567 54.000 -0.262 0.000 0.833 42 D CB -0.219 40.504 40.800 -0.128 0.000 0.961 42 D HN 0.196 nan 8.370 nan 0.000 0.470 43 L N 0.649 121.844 121.223 -0.046 0.000 2.056 43 L HA -0.116 4.224 4.340 0.001 0.000 0.207 43 L C 2.193 179.090 176.870 0.046 0.000 1.078 43 L CA 1.184 56.072 54.840 0.080 0.000 0.749 43 L CB -0.438 41.749 42.059 0.213 0.000 0.901 43 L HN -0.149 nan 8.230 nan 0.000 0.433 44 V N 0.240 120.167 119.914 0.022 0.000 2.282 44 V HA -0.360 3.761 4.120 0.001 0.000 0.249 44 V C 2.813 178.913 176.094 0.010 0.000 1.057 44 V CA 1.872 64.191 62.300 0.031 0.000 1.032 44 V CB -1.453 30.386 31.823 0.027 0.000 0.645 44 V HN 0.625 nan 8.190 nan 0.000 0.447 45 A N -0.355 122.428 122.820 -0.061 0.000 1.902 45 A HA -0.209 4.112 4.320 0.001 0.000 0.217 45 A C 2.170 179.755 177.584 0.002 0.000 1.181 45 A CA 2.162 54.180 52.037 -0.032 0.000 0.623 45 A CB -0.614 18.356 19.000 -0.051 0.000 0.818 45 A HN 0.470 nan 8.150 nan 0.000 0.443 46 L N -0.161 120.973 121.223 -0.148 0.000 2.046 46 L HA -0.106 4.235 4.340 0.001 0.000 0.208 46 L C 2.239 179.190 176.870 0.136 0.000 1.077 46 L CA 1.678 56.552 54.840 0.056 0.000 0.747 46 L CB -0.434 41.654 42.059 0.048 0.000 0.896 46 L HN 0.408 nan 8.230 nan 0.000 0.432 47 L N -0.760 120.538 121.223 0.126 0.000 2.093 47 L HA -0.166 4.175 4.340 0.001 0.000 0.208 47 L C 2.546 179.482 176.870 0.108 0.000 1.085 47 L CA 1.301 56.225 54.840 0.139 0.000 0.755 47 L CB -0.627 41.518 42.059 0.142 0.000 0.904 47 L HN 0.341 nan 8.230 nan 0.000 0.435 48 E N 0.884 121.140 120.200 0.094 0.000 2.077 48 E HA -0.283 4.067 4.350 0.001 0.000 0.193 48 E C 2.042 178.696 176.600 0.090 0.000 0.989 48 E CA 1.560 58.011 56.400 0.084 0.000 0.800 48 E CB -0.060 29.686 29.700 0.077 0.000 0.746 48 E HN 0.385 nan 8.360 nan 0.000 0.452 49 E N -0.159 120.109 120.200 0.114 0.000 2.110 49 E HA -0.171 4.180 4.350 0.001 0.000 0.193 49 E C 1.817 178.470 176.600 0.090 0.000 0.988 49 E CA 1.115 57.581 56.400 0.111 0.000 0.804 49 E CB -0.121 29.672 29.700 0.155 0.000 0.745 49 E HN 0.368 nan 8.360 nan 0.000 0.458 50 L N 0.147 121.429 121.223 0.098 0.000 2.610 50 L HA 0.043 4.384 4.340 0.001 0.000 0.232 50 L C 2.194 179.105 176.870 0.068 0.000 1.149 50 L CA 0.309 55.199 54.840 0.082 0.000 0.872 50 L CB -0.073 42.046 42.059 0.099 0.000 0.992 50 L HN 0.148 nan 8.230 nan 0.000 0.447 51 A N -1.097 121.764 122.820 0.067 0.000 2.167 51 A HA -0.012 4.309 4.320 0.001 0.000 0.214 51 A C 1.304 178.916 177.584 0.046 0.000 1.151 51 A CA 0.645 52.716 52.037 0.055 0.000 0.735 51 A CB -1.161 17.872 19.000 0.055 0.000 0.802 51 A HN 0.516 nan 8.150 nan 0.000 0.467 52 H N -0.321 118.776 119.070 0.045 0.000 2.764 52 H HA 0.372 4.929 4.556 0.001 0.000 0.341 52 H C -1.377 173.969 175.328 0.031 0.000 1.072 52 H CA -1.146 54.924 56.048 0.036 0.000 1.444 52 H CB -0.517 29.266 29.762 0.036 0.000 1.458 52 H HN 0.185 nan 8.280 nan 0.000 0.572 53 P HA -0.028 nan 4.420 nan 0.000 0.222 53 P C 1.511 178.823 177.300 0.021 0.000 1.147 53 P CA 2.225 65.339 63.100 0.024 0.000 0.790 53 P CB 0.186 31.898 31.700 0.021 0.000 0.780 54 T N -2.451 112.114 114.554 0.019 0.000 3.122 54 T HA 0.514 4.865 4.350 0.001 0.000 0.250 54 T C 0.847 175.556 174.700 0.014 0.000 1.067 54 T CA -0.074 62.035 62.100 0.015 0.000 0.966 54 T CB -0.454 68.421 68.868 0.012 0.000 1.002 54 T HN 0.103 nan 8.240 nan 0.000 0.542 55 A N 1.828 124.659 122.820 0.019 0.000 2.366 55 A HA 0.579 4.899 4.320 0.001 0.000 0.250 55 A C -2.261 175.329 177.584 0.009 0.000 1.099 55 A CA -1.109 50.939 52.037 0.018 0.000 0.794 55 A CB -0.179 18.839 19.000 0.030 0.000 1.056 55 A HN 0.263 nan 8.150 nan 0.000 0.499 56 P HA 0.136 nan 4.420 nan 0.000 0.266 56 P C 0.449 177.743 177.300 -0.011 0.000 1.195 56 P CA 0.000 63.092 63.100 -0.014 0.000 0.768 56 P CB 0.412 32.094 31.700 -0.030 0.000 0.838 57 R N 0.877 121.367 120.500 -0.016 0.000 2.120 57 R HA 0.018 4.358 4.340 0.001 0.000 0.234 57 R C 0.094 176.382 176.300 -0.020 0.000 1.123 57 R CA 1.005 57.099 56.100 -0.011 0.000 0.975 57 R CB -0.007 30.282 30.300 -0.018 0.000 0.866 57 R HN 0.317 nan 8.270 nan 0.000 0.446 58 V N 0.398 120.286 119.914 -0.042 0.000 2.888 58 V HA 0.318 4.439 4.120 0.001 0.000 0.309 58 V C -0.811 175.230 176.094 -0.089 0.000 1.114 58 V CA -0.889 61.378 62.300 -0.056 0.000 0.940 58 V CB 2.495 34.276 31.823 -0.070 0.000 1.021 58 V HN -0.267 nan 8.190 nan 0.000 0.426 59 V N 5.047 124.887 119.914 -0.124 0.000 2.531 59 V HA 0.548 4.668 4.120 0.001 0.000 0.301 59 V C -0.451 175.479 176.094 -0.274 0.000 1.034 59 V CA -0.437 61.703 62.300 -0.266 0.000 0.865 59 V CB 1.910 33.474 31.823 -0.433 0.000 0.995 59 V HN 0.712 nan 8.190 nan 0.000 0.424 60 I N 5.004 125.426 120.570 -0.247 0.000 2.312 60 I HA 0.429 4.600 4.170 0.001 0.000 0.290 60 I C -0.818 175.216 176.117 -0.137 0.000 1.008 60 I CA -0.099 61.138 61.300 -0.105 0.000 1.226 60 I CB 0.921 38.906 38.000 -0.025 0.000 1.371 60 I HN 0.394 nan 8.210 nan 0.000 0.468 61 F N 5.479 125.559 119.950 0.216 0.000 2.408 61 F HA 0.395 4.923 4.527 0.001 0.000 0.344 61 F C 0.418 176.429 175.800 0.351 0.000 1.112 61 F CA -0.444 57.745 58.000 0.314 0.000 1.096 61 F CB 0.986 40.380 39.000 0.657 0.000 1.129 61 F HN 0.498 nan 8.300 nan 0.000 0.486 62 D N 0.104 120.699 120.400 0.325 0.000 2.744 62 D HA 0.464 5.105 4.640 0.001 0.000 0.304 62 D C -1.450 174.624 176.300 -0.376 0.000 1.179 62 D CA -0.718 53.331 54.000 0.081 0.000 1.024 62 D CB 1.715 42.562 40.800 0.077 0.000 1.453 62 D HN 0.318 nan 8.370 nan 0.000 0.529 63 S N -1.738 113.672 115.700 -0.484 0.000 2.526 63 S HA 0.616 5.087 4.470 0.001 0.000 0.293 63 S C 0.212 174.671 174.600 -0.235 0.000 1.092 63 S CA -0.102 57.785 58.200 -0.522 0.000 0.980 63 S CB 1.322 64.056 63.200 -0.777 0.000 1.048 63 S HN 0.704 nan 8.310 nan 0.000 0.483 64 A N 2.587 125.307 122.820 -0.167 0.000 2.169 64 A HA 0.176 4.497 4.320 0.001 0.000 0.212 64 A C 0.783 178.325 177.584 -0.069 0.000 1.153 64 A CA 0.265 52.246 52.037 -0.092 0.000 0.756 64 A CB -0.295 18.668 19.000 -0.062 0.000 0.813 64 A HN 0.834 nan 8.150 nan 0.000 0.471 65 D N -0.075 120.276 120.400 -0.080 0.000 2.350 65 D HA 0.394 5.035 4.640 0.001 0.000 0.249 65 D C 1.292 177.579 176.300 -0.021 0.000 1.119 65 D CA 0.503 54.491 54.000 -0.019 0.000 0.886 65 D CB 1.512 42.330 40.800 0.031 0.000 1.195 65 D HN 0.097 nan 8.370 nan 0.000 0.437 66 A N 3.998 126.813 122.820 -0.008 0.000 1.978 66 A HA -0.169 4.152 4.320 0.001 0.000 0.220 66 A C 1.318 178.852 177.584 -0.083 0.000 1.170 66 A CA 1.430 53.446 52.037 -0.035 0.000 0.636 66 A CB 0.116 19.102 19.000 -0.022 0.000 0.810 66 A HN 0.658 nan 8.150 nan 0.000 0.448 67 D N -3.081 117.247 120.400 -0.120 0.000 2.489 67 D HA 0.270 4.911 4.640 0.001 0.000 0.231 67 D C -0.673 175.251 176.300 -0.626 0.000 1.114 67 D CA 0.173 53.943 54.000 -0.384 0.000 0.842 67 D CB 0.465 40.950 40.800 -0.525 0.000 1.133 67 D HN 0.365 nan 8.370 nan 0.000 0.506 68 F N -0.425 119.499 119.950 -0.043 0.000 2.576 68 F HA 0.308 4.836 4.527 0.001 0.000 0.313 68 F C 0.632 176.388 175.800 -0.073 0.000 1.078 68 F CA -1.137 56.841 58.000 -0.036 0.000 0.921 68 F CB 1.787 40.757 39.000 -0.051 0.000 1.232 68 F HN -0.313 nan 8.300 nan 0.000 0.459 69 F N 0.860 120.807 119.950 -0.005 0.000 2.085 69 F HA 0.324 4.851 4.527 0.001 0.000 0.284 69 F C -0.191 175.294 175.800 -0.526 0.000 1.127 69 F CA 0.895 58.736 58.000 -0.264 0.000 1.164 69 F CB 0.316 39.175 39.000 -0.235 0.000 1.035 69 F HN 0.165 nan 8.300 nan 0.000 0.481 70 F N -0.277 119.823 119.950 0.250 0.000 2.547 70 F HA 0.372 4.899 4.527 0.001 0.000 0.316 70 F C -1.923 173.862 175.800 -0.026 0.000 1.121 70 F CA -2.510 55.478 58.000 -0.020 0.000 0.911 70 F CB 0.899 39.819 39.000 -0.134 0.000 1.179 70 F HN -0.214 nan 8.300 nan 0.000 0.443 71 P HA -0.044 nan 4.420 nan 0.000 0.218 71 P C -0.860 176.387 177.300 -0.088 0.000 1.149 71 P CA 1.662 64.614 63.100 -0.247 0.000 0.817 71 P CB -0.006 31.125 31.700 -0.948 0.000 0.785 72 H N -6.758 112.291 119.070 -0.035 0.000 2.856 72 H HA 0.209 4.766 4.556 0.001 0.000 0.245 72 H C -0.862 174.390 175.328 -0.127 0.000 1.392 72 H CA -1.116 54.911 56.048 -0.034 0.000 1.091 72 H CB -0.678 29.099 29.762 0.023 0.000 1.739 72 H HN -0.143 nan 8.280 nan 0.000 0.426 73 V N -1.111 118.868 119.914 0.109 0.000 2.924 73 V HA 0.275 4.395 4.120 0.001 0.000 0.305 73 V C 0.486 176.666 176.094 0.143 0.000 1.073 73 V CA -0.054 62.205 62.300 -0.068 0.000 1.098 73 V CB 1.167 32.908 31.823 -0.136 0.000 1.000 73 V HN 0.847 nan 8.190 nan 0.000 0.484 74 D N 3.368 123.794 120.400 0.043 0.000 2.342 74 D HA 0.153 4.793 4.640 0.001 0.000 0.260 74 D C 0.857 177.357 176.300 0.334 0.000 1.278 74 D CA 0.179 54.277 54.000 0.163 0.000 0.910 74 D CB 0.906 41.771 40.800 0.108 0.000 1.079 74 D HN 0.671 nan 8.370 nan 0.000 0.496 75 M N 2.115 121.949 119.600 0.391 0.000 2.686 75 M HA -0.077 4.404 4.480 0.001 0.000 0.246 75 M C 1.659 178.151 176.300 0.319 0.000 1.096 75 M CA 0.652 56.199 55.300 0.411 0.000 1.076 75 M CB 0.001 32.903 32.600 0.502 0.000 1.504 75 M HN 0.370 nan 8.290 nan 0.000 0.524 76 T N -3.025 111.692 114.554 0.272 0.000 3.107 76 T HA 0.111 4.461 4.350 0.001 0.000 0.249 76 T C 1.050 175.811 174.700 0.100 0.000 1.096 76 T CA 0.109 62.292 62.100 0.139 0.000 1.012 76 T CB 0.077 68.994 68.868 0.081 0.000 0.977 76 T HN 0.314 nan 8.240 nan 0.000 0.527 77 K N 0.835 121.323 120.400 0.147 0.000 2.826 77 K HA 0.363 4.683 4.320 0.001 0.000 0.206 77 K C 0.869 177.468 176.600 -0.002 0.000 1.116 77 K CA -0.130 56.219 56.287 0.104 0.000 1.045 77 K CB 1.110 33.703 32.500 0.153 0.000 0.758 77 K HN 0.063 nan 8.250 nan 0.000 0.465 78 V N 1.456 121.303 119.914 -0.111 0.000 2.295 78 V HA -0.171 3.949 4.120 0.001 0.000 0.246 78 V C -0.949 174.772 176.094 -0.622 0.000 1.049 78 V CA 1.754 63.721 62.300 -0.556 0.000 1.024 78 V CB -0.924 30.786 31.823 -0.189 0.000 0.648 78 V HN 0.216 nan 8.190 nan 0.000 0.447 79 P HA -0.114 nan 4.420 nan 0.000 0.216 79 P C 1.491 178.677 177.300 -0.190 0.000 1.153 79 P CA 1.279 64.254 63.100 -0.208 0.000 0.848 79 P CB 0.033 31.667 31.700 -0.111 0.000 0.787 80 E N -1.064 119.053 120.200 -0.139 0.000 2.047 80 E HA -0.209 4.141 4.350 0.001 0.000 0.191 80 E C 2.065 178.658 176.600 -0.012 0.000 0.987 80 E CA 1.325 57.694 56.400 -0.051 0.000 0.799 80 E CB -1.146 28.556 29.700 0.002 0.000 0.752 80 E HN 0.481 nan 8.360 nan 0.000 0.449 81 Y N -0.045 120.250 120.300 -0.008 0.000 2.314 81 Y HA 0.021 4.571 4.550 0.001 0.000 0.293 81 Y C 2.022 177.899 175.900 -0.037 0.000 1.129 81 Y CA 1.192 59.276 58.100 -0.027 0.000 1.201 81 Y CB -1.071 37.364 38.460 -0.040 0.000 0.999 81 Y HN -0.175 nan 8.280 nan 0.000 0.541 82 T N 1.047 115.461 114.554 -0.232 0.000 2.821 82 T HA -0.114 4.237 4.350 0.001 0.000 0.267 82 T C 2.249 176.926 174.700 -0.039 0.000 1.046 82 T CA 1.630 63.663 62.100 -0.112 0.000 1.139 82 T CB -0.660 68.081 68.868 -0.212 0.000 0.871 82 T HN 0.576 nan 8.240 nan 0.000 0.454 83 A N 1.723 124.514 122.820 -0.049 0.000 1.933 83 A HA -0.123 4.198 4.320 0.001 0.000 0.218 83 A C 2.308 179.896 177.584 0.007 0.000 1.175 83 A CA 1.204 53.229 52.037 -0.019 0.000 0.628 83 A CB -0.333 18.653 19.000 -0.022 0.000 0.814 83 A HN 0.340 nan 8.150 nan 0.000 0.444 84 E N -0.019 120.198 120.200 0.028 0.000 2.072 84 E HA -0.120 4.231 4.350 0.001 0.000 0.191 84 E C 2.321 178.941 176.600 0.033 0.000 0.985 84 E CA 1.196 57.619 56.400 0.038 0.000 0.801 84 E CB -0.558 29.176 29.700 0.056 0.000 0.750 84 E HN 0.588 nan 8.360 nan 0.000 0.452 85 A N 1.549 124.391 122.820 0.037 0.000 1.969 85 A HA -0.037 4.284 4.320 0.001 0.000 0.218 85 A C 2.418 180.005 177.584 0.006 0.000 1.169 85 A CA 1.694 53.740 52.037 0.015 0.000 0.635 85 A CB -0.464 18.537 19.000 0.000 0.000 0.810 85 A HN 0.252 nan 8.150 nan 0.000 0.445 86 A N 0.139 122.962 122.820 0.005 0.000 1.978 86 A HA -0.173 4.148 4.320 0.001 0.000 0.220 86 A C 1.981 179.571 177.584 0.010 0.000 1.170 86 A CA 1.700 53.738 52.037 0.002 0.000 0.636 86 A CB -0.434 18.564 19.000 -0.002 0.000 0.810 86 A HN 0.559 nan 8.150 nan 0.000 0.448 87 K N -0.287 120.123 120.400 0.016 0.000 2.442 87 K HA 0.029 4.349 4.320 0.001 0.000 0.198 87 K C 1.814 178.430 176.600 0.026 0.000 1.042 87 K CA 0.727 57.026 56.287 0.021 0.000 0.958 87 K CB -0.197 32.318 32.500 0.025 0.000 0.766 87 K HN 0.474 nan 8.250 nan 0.000 0.474 88 A N 1.176 124.012 122.820 0.027 0.000 2.123 88 A HA 0.142 4.463 4.320 0.001 0.000 0.214 88 A C 1.112 178.715 177.584 0.031 0.000 1.152 88 A CA 0.890 52.948 52.037 0.035 0.000 0.728 88 A CB 0.134 19.160 19.000 0.042 0.000 0.814 88 A HN 0.334 nan 8.150 nan 0.000 0.464 89 G N -2.146 106.667 108.800 0.022 0.000 3.222 89 G HA2 0.530 4.491 3.960 0.001 0.000 0.263 89 G HA3 0.530 4.491 3.960 0.001 0.000 0.263 89 G C 0.115 175.024 174.900 0.015 0.000 1.312 89 G CA -0.058 45.054 45.100 0.019 0.000 0.934 89 G HN 0.577 nan 8.290 nan 0.000 0.577 90 G N -1.104 107.704 108.800 0.012 0.000 2.702 90 G HA2 0.650 4.610 3.960 0.001 0.000 0.254 90 G HA3 0.650 4.610 3.960 0.001 0.000 0.254 90 G C -2.718 172.185 174.900 0.006 0.000 1.380 90 G CA -1.216 43.890 45.100 0.010 0.000 1.042 90 G HN 0.486 nan 8.290 nan 0.000 0.557 91 P HA 0.248 nan 4.420 nan 0.000 0.264 91 P C 0.736 178.037 177.300 0.001 0.000 1.193 91 P CA 1.460 64.562 63.100 0.002 0.000 0.763 91 P CB 0.930 32.631 31.700 0.002 0.000 0.810 92 G N 2.683 111.482 108.800 -0.001 0.000 2.179 92 G HA2 -0.208 3.753 3.960 0.001 0.000 0.260 92 G HA3 -0.208 3.753 3.960 0.001 0.000 0.260 92 G C 0.379 175.277 174.900 -0.003 0.000 0.977 92 G CA -0.066 45.033 45.100 -0.002 0.000 0.641 92 G HN 0.517 nan 8.290 nan 0.000 0.533 93 D N 0.482 120.880 120.400 -0.002 0.000 2.388 93 D HA 0.452 5.093 4.640 0.001 0.000 0.221 93 D C 1.349 177.643 176.300 -0.010 0.000 1.133 93 D CA 0.593 54.590 54.000 -0.005 0.000 0.831 93 D CB 0.351 41.152 40.800 0.001 0.000 0.962 93 D HN 0.682 nan 8.370 nan 0.000 0.502 94 A N 1.359 124.173 122.820 -0.010 0.000 3.026 94 A HA 0.425 4.746 4.320 0.001 0.000 0.272 94 A C 0.307 177.879 177.584 -0.019 0.000 1.782 94 A CA -0.147 51.882 52.037 -0.014 0.000 1.451 94 A CB -0.695 18.297 19.000 -0.015 0.000 1.081 94 A HN 0.086 nan 8.150 nan 0.000 0.611 95 S N 0.313 115.994 115.700 -0.032 0.000 2.543 95 S HA 0.445 4.916 4.470 0.001 0.000 0.274 95 S C 0.363 174.889 174.600 -0.123 0.000 1.149 95 S CA -0.722 57.448 58.200 -0.050 0.000 0.866 95 S CB 0.457 63.632 63.200 -0.043 0.000 1.111 95 S HN 0.242 nan 8.310 nan 0.000 0.457 96 L N 1.748 122.857 121.223 -0.191 0.000 2.079 96 L HA -0.012 4.329 4.340 0.001 0.000 0.210 96 L C 2.707 179.210 176.870 -0.611 0.000 1.081 96 L CA 1.966 56.497 54.840 -0.516 0.000 0.752 96 L CB -1.057 40.607 42.059 -0.657 0.000 0.896 96 L HN 1.046 nan 8.230 nan 0.000 0.433 97 G N -0.365 108.246 108.800 -0.316 0.000 2.476 97 G HA2 -0.297 3.664 3.960 0.001 0.000 0.218 97 G HA3 -0.297 3.664 3.960 0.001 0.000 0.218 97 G C 1.548 176.409 174.900 -0.064 0.000 1.164 97 G CA 0.604 45.614 45.100 -0.150 0.000 0.768 97 G HN 0.122 nan 8.290 nan 0.000 0.560 98 M N -0.201 119.359 119.600 -0.067 0.000 2.254 98 M HA 0.119 4.600 4.480 0.001 0.000 0.265 98 M C 2.443 178.745 176.300 0.005 0.000 1.066 98 M CA 0.596 55.886 55.300 -0.016 0.000 1.123 98 M CB -0.901 31.690 32.600 -0.015 0.000 1.388 98 M HN 0.286 nan 8.290 nan 0.000 0.425 99 L N 0.157 121.352 121.223 -0.047 0.000 2.046 99 L HA -0.139 4.202 4.340 0.001 0.000 0.208 99 L C 1.961 178.943 176.870 0.186 0.000 1.077 99 L CA 1.886 56.737 54.840 0.019 0.000 0.747 99 L CB -0.842 41.179 42.059 -0.064 0.000 0.896 99 L HN 0.076 nan 8.230 nan 0.000 0.432 100 F N -0.007 119.945 119.950 0.003 0.000 2.293 100 F HA -0.044 4.484 4.527 0.001 0.000 0.300 100 F C 2.717 178.513 175.800 -0.006 0.000 1.086 100 F CA 1.095 59.083 58.000 -0.021 0.000 1.375 100 F CB -1.088 37.891 39.000 -0.035 0.000 1.045 100 F HN 0.207 nan 8.300 nan 0.000 0.516 101 R N 0.967 121.582 120.500 0.191 0.000 2.081 101 R HA -0.173 4.168 4.340 0.001 0.000 0.235 101 R C 2.305 178.662 176.300 0.094 0.000 1.131 101 R CA 1.533 57.704 56.100 0.119 0.000 0.960 101 R CB -0.225 30.118 30.300 0.072 0.000 0.856 101 R HN 0.167 nan 8.270 nan 0.000 0.436 102 K N 0.387 120.845 120.400 0.096 0.000 2.057 102 K HA -0.177 4.144 4.320 0.001 0.000 0.207 102 K C 2.117 178.773 176.600 0.093 0.000 1.049 102 K CA 1.398 57.737 56.287 0.086 0.000 0.931 102 K CB -0.193 32.359 32.500 0.086 0.000 0.714 102 K HN 0.155 nan 8.250 nan 0.000 0.440 103 L N 1.044 122.332 121.223 0.109 0.000 2.012 103 L HA -0.182 4.158 4.340 0.001 0.000 0.210 103 L C 1.958 178.845 176.870 0.029 0.000 1.073 103 L CA 1.984 56.867 54.840 0.070 0.000 0.748 103 L CB -0.803 41.252 42.059 -0.008 0.000 0.891 103 L HN 0.073 nan 8.230 nan 0.000 0.431 104 S N -0.696 115.014 115.700 0.017 0.000 2.383 104 S HA -0.212 4.258 4.470 0.001 0.000 0.229 104 S C 1.737 176.359 174.600 0.037 0.000 1.030 104 S CA 1.552 59.761 58.200 0.015 0.000 1.002 104 S CB -0.342 62.893 63.200 0.059 0.000 0.829 104 S HN 0.637 nan 8.310 nan 0.000 0.467 105 Q N 0.199 120.029 119.800 0.049 0.000 2.360 105 Q HA 0.259 4.599 4.340 0.001 0.000 0.202 105 Q C -0.153 175.876 176.000 0.050 0.000 0.915 105 Q CA -0.173 55.658 55.803 0.046 0.000 0.943 105 Q CB -0.017 28.747 28.738 0.044 0.000 1.064 105 Q HN 0.473 nan 8.270 nan 0.000 0.511 106 L N 2.082 123.340 121.223 0.059 0.000 2.506 106 L HA -0.049 4.292 4.340 0.001 0.000 0.281 106 L C -1.337 175.565 176.870 0.054 0.000 1.228 106 L CA -0.943 53.937 54.840 0.066 0.000 0.850 106 L CB 0.240 42.351 42.059 0.088 0.000 1.110 106 L HN -0.005 nan 8.230 nan 0.000 0.496 107 P HA -0.065 nan 4.420 nan 0.000 0.221 107 P C 0.015 177.341 177.300 0.042 0.000 1.150 107 P CA 0.612 63.738 63.100 0.043 0.000 0.800 107 P CB 0.155 31.878 31.700 0.040 0.000 0.787 108 A N 0.162 123.008 122.820 0.044 0.000 2.425 108 A HA 0.270 4.591 4.320 0.001 0.000 0.249 108 A C 0.104 177.711 177.584 0.038 0.000 1.084 108 A CA -0.199 51.858 52.037 0.034 0.000 0.781 108 A CB -0.005 19.012 19.000 0.029 0.000 1.019 108 A HN -0.056 nan 8.150 nan 0.000 0.490 109 V N 2.819 122.749 119.914 0.026 0.000 2.488 109 V HA 0.377 4.498 4.120 0.001 0.000 0.277 109 V C 0.860 176.974 176.094 0.032 0.000 1.046 109 V CA 0.303 62.623 62.300 0.033 0.000 0.986 109 V CB 0.812 32.653 31.823 0.030 0.000 0.989 109 V HN 1.018 nan 8.190 nan 0.000 0.475 110 T N 3.640 118.231 114.554 0.062 0.000 2.771 110 T HA 0.774 5.125 4.350 0.001 0.000 0.281 110 T C -0.699 174.074 174.700 0.122 0.000 0.982 110 T CA -0.533 61.633 62.100 0.111 0.000 0.978 110 T CB 1.066 70.074 68.868 0.234 0.000 0.930 110 T HN 0.344 nan 8.240 nan 0.000 0.447 111 I N 2.619 123.281 120.570 0.153 0.000 2.389 111 I HA 0.565 4.736 4.170 0.001 0.000 0.288 111 I C 0.285 176.574 176.117 0.287 0.000 0.999 111 I CA -1.232 60.184 61.300 0.193 0.000 1.129 111 I CB 1.690 39.819 38.000 0.215 0.000 1.288 111 I HN 0.876 nan 8.210 nan 0.000 0.444 112 A N 6.419 129.372 122.820 0.222 0.000 2.260 112 A HA 0.437 4.758 4.320 0.001 0.000 0.308 112 A C -0.210 177.524 177.584 0.249 0.000 1.254 112 A CA -0.491 51.701 52.037 0.258 0.000 0.874 112 A CB 0.439 19.454 19.000 0.025 0.000 1.153 112 A HN 0.727 nan 8.150 nan 0.000 0.527 113 K N 3.340 123.959 120.400 0.365 0.000 2.334 113 K HA 0.480 4.801 4.320 0.001 0.000 0.265 113 K C -1.425 175.383 176.600 0.347 0.000 1.039 113 K CA -0.524 55.961 56.287 0.330 0.000 0.920 113 K CB 0.593 33.268 32.500 0.292 0.000 1.160 113 K HN 0.573 nan 8.250 nan 0.000 0.451 114 L N 4.628 125.981 121.223 0.217 0.000 2.282 114 L HA 0.416 4.757 4.340 0.001 0.000 0.288 114 L C 0.139 177.089 176.870 0.133 0.000 1.033 114 L CA 0.248 55.198 54.840 0.183 0.000 0.807 114 L CB 1.126 43.184 42.059 -0.002 0.000 1.209 114 L HN 0.721 nan 8.230 nan 0.000 0.423 115 R N 3.092 123.678 120.500 0.143 0.000 2.549 115 R HA 0.422 4.762 4.340 0.001 0.000 0.344 115 R C 0.032 176.336 176.300 0.007 0.000 0.979 115 R CA 0.299 56.433 56.100 0.057 0.000 1.140 115 R CB 1.266 31.594 30.300 0.047 0.000 1.377 115 R HN 0.899 nan 8.270 nan 0.000 0.541 116 G N 0.126 108.933 108.800 0.013 0.000 2.772 116 G HA2 0.338 4.299 3.960 0.001 0.000 0.284 116 G HA3 0.338 4.299 3.960 0.001 0.000 0.284 116 G C -1.330 173.536 174.900 -0.058 0.000 1.217 116 G CA -0.822 44.238 45.100 -0.066 0.000 0.831 116 G HN -0.003 nan 8.290 nan 0.000 0.523 117 R N -0.061 120.374 120.500 -0.109 0.000 2.308 117 R HA 0.634 4.975 4.340 0.001 0.000 0.305 117 R C -0.372 176.023 176.300 0.158 0.000 1.053 117 R CA 0.075 56.171 56.100 -0.006 0.000 0.957 117 R CB 1.539 31.812 30.300 -0.044 0.000 1.022 117 R HN 0.614 nan 8.270 nan 0.000 0.461 118 A N 4.028 126.904 122.820 0.095 0.000 2.375 118 A HA 0.518 4.838 4.320 0.001 0.000 0.291 118 A C -0.603 177.050 177.584 0.115 0.000 1.160 118 A CA -0.834 51.274 52.037 0.118 0.000 0.747 118 A CB 0.834 19.820 19.000 -0.024 0.000 1.170 118 A HN 0.717 nan 8.150 nan 0.000 0.458 119 R N 1.328 121.943 120.500 0.192 0.000 2.854 119 R HA 0.770 5.110 4.340 0.001 0.000 0.271 119 R C 0.818 177.251 176.300 0.221 0.000 0.994 119 R CA -0.099 56.125 56.100 0.207 0.000 0.945 119 R CB 1.910 32.351 30.300 0.235 0.000 1.194 119 R HN 1.632 nan 8.270 nan 0.000 0.476 120 G N 0.990 109.919 108.800 0.215 0.000 2.591 120 G HA2 -0.435 3.526 3.960 0.001 0.000 0.298 120 G HA3 -0.435 3.526 3.960 0.001 0.000 0.298 120 G C 0.825 175.810 174.900 0.143 0.000 1.195 120 G CA 0.523 45.730 45.100 0.177 0.000 0.989 120 G HN 0.724 nan 8.290 nan 0.000 0.551 121 A N 0.107 122.986 122.820 0.098 0.000 2.070 121 A HA 0.279 4.600 4.320 0.001 0.000 0.220 121 A C 2.827 180.506 177.584 0.158 0.000 1.159 121 A CA 2.439 54.548 52.037 0.121 0.000 0.656 121 A CB -1.035 17.959 19.000 -0.011 0.000 0.800 121 A HN 2.143 nan 8.150 nan 0.000 0.453 122 G N -0.736 108.148 108.800 0.140 0.000 2.404 122 G HA2 -0.194 3.767 3.960 0.001 0.000 0.215 122 G HA3 -0.194 3.767 3.960 0.001 0.000 0.215 122 G C 1.924 176.928 174.900 0.173 0.000 1.174 122 G CA 1.385 46.636 45.100 0.251 0.000 0.780 122 G HN 0.585 nan 8.290 nan 0.000 0.537 123 S N 0.352 116.143 115.700 0.152 0.000 2.368 123 S HA -0.103 4.367 4.470 0.001 0.000 0.225 123 S C 2.226 176.886 174.600 0.098 0.000 1.030 123 S CA 1.830 60.123 58.200 0.155 0.000 0.999 123 S CB -0.320 63.069 63.200 0.315 0.000 0.844 123 S HN 0.565 nan 8.310 nan 0.000 0.459 124 E N -0.235 120.026 120.200 0.102 0.000 2.110 124 E HA -0.125 4.225 4.350 0.001 0.000 0.193 124 E C 1.714 178.163 176.600 -0.252 0.000 0.988 124 E CA 1.327 57.757 56.400 0.050 0.000 0.804 124 E CB -0.308 29.530 29.700 0.230 0.000 0.745 124 E HN 0.701 nan 8.360 nan 0.000 0.458 125 F N 1.523 121.123 119.950 -0.584 0.000 2.095 125 F HA -0.219 4.309 4.527 0.001 0.000 0.298 125 F C 1.866 177.306 175.800 -0.601 0.000 1.104 125 F CA 1.421 58.801 58.000 -1.034 0.000 1.232 125 F CB -0.102 38.462 39.000 -0.728 0.000 0.987 125 F HN -0.088 nan 8.300 nan 0.000 0.475 126 L N -0.132 120.911 121.223 -0.300 0.000 2.046 126 L HA -0.230 4.110 4.340 0.001 0.000 0.208 126 L C 2.479 179.129 176.870 -0.368 0.000 1.077 126 L CA 1.140 55.779 54.840 -0.335 0.000 0.747 126 L CB -0.874 41.035 42.059 -0.249 0.000 0.896 126 L HN 0.237 nan 8.230 nan 0.000 0.432 127 L N -0.217 120.809 121.223 -0.328 0.000 2.191 127 L HA -0.169 4.172 4.340 0.001 0.000 0.212 127 L C 2.742 179.159 176.870 -0.755 0.000 1.103 127 L CA 0.961 55.536 54.840 -0.441 0.000 0.769 127 L CB -0.586 41.252 42.059 -0.367 0.000 0.908 127 L HN 0.247 nan 8.230 nan 0.000 0.438 128 A N -1.308 121.102 122.820 -0.683 0.000 2.067 128 A HA -0.039 4.282 4.320 0.001 0.000 0.217 128 A C 1.349 178.673 177.584 -0.433 0.000 1.156 128 A CA 0.117 51.822 52.037 -0.554 0.000 0.683 128 A CB -0.604 18.130 19.000 -0.442 0.000 0.808 128 A HN 0.422 nan 8.150 nan 0.000 0.455 129 C N 0.373 119.376 119.300 -0.496 0.000 2.705 129 C HA 0.151 4.611 4.460 0.001 0.000 0.382 129 C C 1.475 176.355 174.990 -0.183 0.000 1.322 129 C CA -0.217 58.622 59.018 -0.297 0.000 2.290 129 C CB 0.103 27.690 27.740 -0.254 0.000 2.650 129 C HN 0.602 nan 8.230 nan 0.000 0.695 130 D N 0.381 120.732 120.400 -0.082 0.000 2.194 130 D HA 0.014 4.655 4.640 0.001 0.000 0.204 130 D C 0.505 176.759 176.300 -0.078 0.000 0.964 130 D CA 1.254 55.222 54.000 -0.053 0.000 0.846 130 D CB 0.051 40.852 40.800 0.001 0.000 0.962 130 D HN 0.672 nan 8.370 nan 0.000 0.490 131 M N -1.338 118.199 119.600 -0.105 0.000 2.470 131 M HA 0.562 5.043 4.480 0.001 0.000 0.285 131 M C -1.382 174.703 176.300 -0.359 0.000 1.213 131 M CA -0.820 54.337 55.300 -0.238 0.000 0.901 131 M CB 3.080 35.572 32.600 -0.180 0.000 1.718 131 M HN -0.434 nan 8.290 nan 0.000 0.469 132 R N 1.569 121.720 120.500 -0.582 0.000 2.513 132 R HA 0.754 5.094 4.340 0.001 0.000 0.301 132 R C -2.023 173.856 176.300 -0.702 0.000 0.968 132 R CA -0.271 55.557 56.100 -0.453 0.000 0.872 132 R CB 2.058 32.214 30.300 -0.239 0.000 1.177 132 R HN 0.587 nan 8.270 nan 0.000 0.444 133 F N 1.319 121.318 119.950 0.082 0.000 2.529 133 F HA 0.671 5.199 4.527 0.001 0.000 0.320 133 F C 0.045 175.868 175.800 0.037 0.000 1.118 133 F CA -0.902 57.147 58.000 0.081 0.000 0.915 133 F CB 2.233 41.349 39.000 0.192 0.000 1.161 133 F HN 0.494 nan 8.300 nan 0.000 0.445 134 A N 1.494 124.400 122.820 0.144 0.000 2.355 134 A HA 0.621 4.942 4.320 0.001 0.000 0.317 134 A C -0.301 177.301 177.584 0.028 0.000 1.094 134 A CA -0.829 51.239 52.037 0.051 0.000 0.764 134 A CB 1.360 20.346 19.000 -0.024 0.000 1.230 134 A HN 0.656 nan 8.150 nan 0.000 0.448 135 S N 1.133 116.846 115.700 0.021 0.000 2.515 135 S HA 0.035 4.505 4.470 0.001 0.000 0.285 135 S C 1.436 176.021 174.600 -0.025 0.000 1.265 135 S CA 0.040 58.238 58.200 -0.003 0.000 1.079 135 S CB -0.011 63.189 63.200 0.000 0.000 0.877 135 S HN 0.786 nan 8.310 nan 0.000 0.493 136 R N 3.526 124.006 120.500 -0.032 0.000 2.091 136 R HA -0.154 4.187 4.340 0.001 0.000 0.238 136 R C 1.576 177.853 176.300 -0.038 0.000 1.136 136 R CA 2.339 58.417 56.100 -0.037 0.000 0.959 136 R CB -0.167 30.110 30.300 -0.038 0.000 0.856 136 R HN 0.728 nan 8.270 nan 0.000 0.437 137 E N -0.466 119.713 120.200 -0.036 0.000 2.158 137 E HA -0.046 4.305 4.350 0.001 0.000 0.191 137 E C 1.044 177.617 176.600 -0.045 0.000 0.982 137 E CA 1.105 57.483 56.400 -0.038 0.000 0.823 137 E CB 0.228 29.909 29.700 -0.033 0.000 0.766 137 E HN 0.404 nan 8.360 nan 0.000 0.468 138 N N -0.723 117.950 118.700 -0.046 0.000 2.239 138 N HA 0.177 4.918 4.740 0.001 0.000 0.208 138 N C -0.312 175.158 175.510 -0.066 0.000 1.200 138 N CA 0.237 53.253 53.050 -0.058 0.000 0.895 138 N CB 0.747 39.203 38.487 -0.051 0.000 1.085 138 N HN 0.007 nan 8.380 nan 0.000 0.500 139 A N 1.407 124.192 122.820 -0.058 0.000 2.401 139 A HA 0.600 4.921 4.320 0.001 0.000 0.259 139 A C -0.045 177.478 177.584 -0.100 0.000 1.103 139 A CA 0.094 52.089 52.037 -0.070 0.000 0.789 139 A CB 0.074 19.037 19.000 -0.063 0.000 1.035 139 A HN 0.144 nan 8.150 nan 0.000 0.491 140 I N 2.415 122.917 120.570 -0.115 0.000 2.569 140 I HA 0.363 4.533 4.170 0.001 0.000 0.290 140 I C -0.880 175.129 176.117 -0.180 0.000 1.088 140 I CA -0.260 60.962 61.300 -0.129 0.000 1.047 140 I CB 1.955 39.901 38.000 -0.089 0.000 1.237 140 I HN 0.502 nan 8.210 nan 0.000 0.421 141 L N 4.759 125.799 121.223 -0.306 0.000 2.362 141 L HA 0.942 5.283 4.340 0.001 0.000 0.271 141 L C -0.001 176.665 176.870 -0.339 0.000 1.002 141 L CA -0.394 54.141 54.840 -0.509 0.000 0.818 141 L CB 2.238 43.526 42.059 -1.285 0.000 1.298 141 L HN 0.753 nan 8.230 nan 0.000 0.420 142 G N 0.938 109.698 108.800 -0.067 0.000 2.673 142 G HA2 0.493 4.453 3.960 0.001 0.000 0.292 142 G HA3 0.493 4.453 3.960 0.001 0.000 0.292 142 G C -1.879 173.232 174.900 0.352 0.000 1.450 142 G CA -0.404 44.830 45.100 0.224 0.000 0.837 142 G HN 0.244 nan 8.290 nan 0.000 0.505 143 Q N 1.216 121.246 119.800 0.383 0.000 2.571 143 Q HA 0.271 4.612 4.340 0.001 0.000 0.243 143 Q C -2.027 174.093 176.000 0.199 0.000 1.055 143 Q CA -1.854 54.108 55.803 0.265 0.000 0.815 143 Q CB 2.591 31.451 28.738 0.203 0.000 1.151 143 Q HN 0.440 nan 8.270 nan 0.000 0.519 144 P HA -0.058 nan 4.420 nan 0.000 0.242 144 P C 0.336 177.702 177.300 0.110 0.000 1.197 144 P CA 0.526 63.705 63.100 0.133 0.000 0.765 144 P CB 0.706 32.484 31.700 0.131 0.000 0.936 145 E N 0.207 120.490 120.200 0.139 0.000 2.058 145 E HA -0.127 4.224 4.350 0.001 0.000 0.194 145 E C 2.115 178.782 176.600 0.113 0.000 0.997 145 E CA 1.183 57.681 56.400 0.163 0.000 0.801 145 E CB -1.214 28.624 29.700 0.229 0.000 0.746 145 E HN 0.023 nan 8.360 nan 0.000 0.450 146 V N 0.563 120.534 119.914 0.095 0.000 2.343 146 V HA -0.200 3.921 4.120 0.001 0.000 0.247 146 V C 2.245 178.362 176.094 0.038 0.000 1.051 146 V CA 2.000 64.338 62.300 0.064 0.000 1.036 146 V CB -1.050 30.810 31.823 0.062 0.000 0.654 146 V HN 0.469 nan 8.190 nan 0.000 0.451 147 G N -0.276 108.547 108.800 0.038 0.000 2.422 147 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 147 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 147 G C 1.555 176.444 174.900 -0.018 0.000 1.146 147 G CA 1.009 46.115 45.100 0.010 0.000 0.769 147 G HN 0.506 nan 8.290 nan 0.000 0.547 148 I N 0.082 120.639 120.570 -0.022 0.000 2.286 148 I HA 0.143 4.314 4.170 0.001 0.000 0.245 148 I C 2.011 178.100 176.117 -0.047 0.000 1.104 148 I CA 1.267 62.529 61.300 -0.063 0.000 1.397 148 I CB 0.110 38.063 38.000 -0.079 0.000 1.072 148 I HN 0.361 nan 8.210 nan 0.000 0.417 149 G N 0.388 109.177 108.800 -0.019 0.000 2.665 149 G HA2 0.267 4.228 3.960 0.001 0.000 0.220 149 G HA3 0.267 4.228 3.960 0.001 0.000 0.220 149 G C -0.231 174.654 174.900 -0.025 0.000 1.002 149 G CA -0.164 44.922 45.100 -0.024 0.000 0.893 149 G HN 0.521 nan 8.290 nan 0.000 0.586 150 A N 0.146 122.974 122.820 0.012 0.000 2.539 150 A HA 0.984 5.305 4.320 0.001 0.000 0.296 150 A C -3.000 174.664 177.584 0.134 0.000 1.073 150 A CA -1.512 50.544 52.037 0.032 0.000 0.700 150 A CB 2.379 21.332 19.000 -0.079 0.000 1.296 150 A HN 0.090 nan 8.150 nan 0.000 0.405 151 P HA 0.329 nan 4.420 nan 0.000 0.271 151 P C -2.733 174.703 177.300 0.227 0.000 1.218 151 P CA -1.211 61.974 63.100 0.142 0.000 0.780 151 P CB -0.314 31.444 31.700 0.096 0.000 0.901 152 P HA 0.021 nan 4.420 nan 0.000 0.264 152 P C 1.033 178.331 177.300 -0.003 0.000 1.183 152 P CA 0.698 63.835 63.100 0.062 0.000 0.763 152 P CB -0.022 31.694 31.700 0.026 0.000 0.807 153 G N 1.816 110.469 108.800 -0.245 0.000 3.159 153 G HA2 0.272 4.232 3.960 0.001 0.000 0.232 153 G HA3 0.272 4.232 3.960 0.001 0.000 0.232 153 G C 0.721 175.497 174.900 -0.207 0.000 1.116 153 G CA 0.365 45.324 45.100 -0.234 0.000 0.767 153 G HN 0.569 nan 8.290 nan 0.000 0.547 154 A N -0.557 122.160 122.820 -0.172 0.000 2.606 154 A HA 0.605 4.926 4.320 0.001 0.000 0.290 154 A C 1.363 179.005 177.584 0.097 0.000 1.174 154 A CA 0.882 52.869 52.037 -0.084 0.000 0.958 154 A CB 0.033 18.939 19.000 -0.156 0.000 1.194 154 A HN 1.273 nan 8.150 nan 0.000 0.526 155 G N -1.746 107.093 108.800 0.065 0.000 2.367 155 G HA2 0.063 4.024 3.960 0.001 0.000 0.181 155 G HA3 0.063 4.024 3.960 0.001 0.000 0.181 155 G C 1.273 176.240 174.900 0.112 0.000 1.000 155 G CA 0.673 45.846 45.100 0.120 0.000 0.693 155 G HN 1.216 nan 8.290 nan 0.000 0.480 156 A N 1.002 123.856 122.820 0.057 0.000 1.940 156 A HA 0.137 4.457 4.320 0.001 0.000 0.219 156 A C 2.324 179.866 177.584 -0.070 0.000 1.176 156 A CA 1.903 53.931 52.037 -0.015 0.000 0.631 156 A CB -0.372 18.610 19.000 -0.032 0.000 0.814 156 A HN 0.506 nan 8.150 nan 0.000 0.446 157 I N -0.139 120.398 120.570 -0.054 0.000 2.163 157 I HA -0.234 3.936 4.170 0.001 0.000 0.243 157 I C 2.615 178.674 176.117 -0.097 0.000 1.085 157 I CA 1.420 62.678 61.300 -0.070 0.000 1.347 157 I CB -1.325 36.650 38.000 -0.042 0.000 1.044 157 I HN 0.414 nan 8.210 nan 0.000 0.408 158 Q N -0.255 119.474 119.800 -0.118 0.000 2.049 158 Q HA -0.151 4.190 4.340 0.001 0.000 0.198 158 Q C 2.254 178.116 176.000 -0.230 0.000 0.971 158 Q CA 1.363 57.050 55.803 -0.193 0.000 0.833 158 Q CB -0.493 28.083 28.738 -0.271 0.000 0.896 158 Q HN 0.614 nan 8.270 nan 0.000 0.434 159 H N 0.296 119.299 119.070 -0.111 0.000 2.333 159 H HA 0.067 4.624 4.556 0.001 0.000 0.302 159 H C 2.332 177.543 175.328 -0.194 0.000 1.075 159 H CA 0.797 56.763 56.048 -0.136 0.000 1.348 159 H CB 0.011 29.689 29.762 -0.139 0.000 1.393 159 H HN 0.134 nan 8.280 nan 0.000 0.509 160 L N 0.283 121.421 121.223 -0.143 0.000 2.093 160 L HA -0.133 4.207 4.340 0.001 0.000 0.208 160 L C 2.525 179.273 176.870 -0.202 0.000 1.085 160 L CA 1.188 55.852 54.840 -0.293 0.000 0.755 160 L CB -0.528 41.251 42.059 -0.466 0.000 0.904 160 L HN 0.218 nan 8.230 nan 0.000 0.435 161 T N -0.641 113.824 114.554 -0.149 0.000 2.746 161 T HA -0.172 4.179 4.350 0.001 0.000 0.267 161 T C 2.048 176.688 174.700 -0.101 0.000 1.039 161 T CA 1.249 63.279 62.100 -0.117 0.000 1.142 161 T CB -0.119 68.692 68.868 -0.095 0.000 0.866 161 T HN 0.307 nan 8.240 nan 0.000 0.444 162 R N 0.289 120.733 120.500 -0.093 0.000 2.073 162 R HA 0.150 4.490 4.340 0.001 0.000 0.229 162 R C 2.451 178.713 176.300 -0.064 0.000 1.120 162 R CA 0.898 56.955 56.100 -0.071 0.000 0.967 162 R CB -0.377 29.886 30.300 -0.062 0.000 0.862 162 R HN 0.333 nan 8.270 nan 0.000 0.436 163 L N -0.055 121.124 121.223 -0.073 0.000 2.072 163 L HA -0.123 4.218 4.340 0.001 0.000 0.205 163 L C 1.754 178.577 176.870 -0.078 0.000 1.079 163 L CA 0.798 55.599 54.840 -0.066 0.000 0.752 163 L CB -0.149 41.864 42.059 -0.077 0.000 0.906 163 L HN 0.122 nan 8.230 nan 0.000 0.436 164 L N -0.881 120.270 121.223 -0.120 0.000 2.416 164 L HA 0.309 4.650 4.340 0.001 0.000 0.216 164 L C 1.035 177.821 176.870 -0.139 0.000 1.098 164 L CA 0.704 55.463 54.840 -0.135 0.000 0.840 164 L CB -0.639 41.316 42.059 -0.173 0.000 0.981 164 L HN 0.291 nan 8.230 nan 0.000 0.462 165 G N -0.517 108.215 108.800 -0.112 0.000 2.758 165 G HA2 -0.289 3.671 3.960 0.001 0.000 0.686 165 G HA3 -0.289 3.671 3.960 0.001 0.000 0.686 165 G C 0.629 175.471 174.900 -0.097 0.000 1.389 165 G CA 0.146 45.188 45.100 -0.097 0.000 0.845 165 G HN 0.238 nan 8.290 nan 0.000 0.572 166 R N 0.219 120.674 120.500 -0.074 0.000 2.083 166 R HA -0.084 4.257 4.340 0.001 0.000 0.237 166 R C 2.849 179.115 176.300 -0.056 0.000 1.137 166 R CA 2.980 59.044 56.100 -0.060 0.000 0.951 166 R CB -0.897 29.376 30.300 -0.045 0.000 0.851 166 R HN 1.039 nan 8.270 nan 0.000 0.434 167 G N 0.203 108.967 108.800 -0.060 0.000 2.404 167 G HA2 -0.234 3.727 3.960 0.001 0.000 0.215 167 G HA3 -0.234 3.727 3.960 0.001 0.000 0.215 167 G C 1.430 176.305 174.900 -0.041 0.000 1.174 167 G CA 0.592 45.666 45.100 -0.044 0.000 0.780 167 G HN 0.318 nan 8.290 nan 0.000 0.537 168 R N 0.422 120.852 120.500 -0.116 0.000 2.115 168 R HA 0.154 4.495 4.340 0.001 0.000 0.226 168 R C 2.952 179.240 176.300 -0.020 0.000 1.100 168 R CA 0.886 56.908 56.100 -0.131 0.000 0.980 168 R CB -0.237 29.742 30.300 -0.535 0.000 0.875 168 R HN 0.349 nan 8.270 nan 0.000 0.445 169 A N 1.253 124.023 122.820 -0.084 0.000 1.898 169 A HA -0.099 4.221 4.320 0.001 0.000 0.216 169 A C 2.130 179.688 177.584 -0.043 0.000 1.181 169 A CA 0.995 52.969 52.037 -0.106 0.000 0.620 169 A CB -0.455 18.466 19.000 -0.130 0.000 0.819 169 A HN 0.155 nan 8.150 nan 0.000 0.442 170 L N -0.655 120.560 121.223 -0.013 0.000 2.042 170 L HA -0.239 4.102 4.340 0.001 0.000 0.210 170 L C 2.682 179.593 176.870 0.068 0.000 1.076 170 L CA 1.951 56.802 54.840 0.018 0.000 0.749 170 L CB -0.494 41.573 42.059 0.014 0.000 0.893 170 L HN 0.608 nan 8.230 nan 0.000 0.432 171 E N 0.294 120.563 120.200 0.114 0.000 2.038 171 E HA -0.281 4.070 4.350 0.001 0.000 0.195 171 E C 2.206 178.972 176.600 0.276 0.000 1.000 171 E CA 1.408 57.932 56.400 0.206 0.000 0.803 171 E CB -0.041 29.842 29.700 0.305 0.000 0.750 171 E HN 0.458 nan 8.360 nan 0.000 0.448 172 A N 0.463 123.449 122.820 0.277 0.000 1.877 172 A HA -0.141 4.180 4.320 0.001 0.000 0.216 172 A C 2.406 180.097 177.584 0.177 0.000 1.186 172 A CA 1.667 53.864 52.037 0.266 0.000 0.620 172 A CB -0.640 18.276 19.000 -0.141 0.000 0.822 172 A HN 0.247 nan 8.150 nan 0.000 0.443 173 V N -0.118 119.831 119.914 0.059 0.000 2.407 173 V HA -0.151 3.970 4.120 0.001 0.000 0.245 173 V C 2.480 178.623 176.094 0.082 0.000 1.041 173 V CA 1.677 64.006 62.300 0.049 0.000 1.040 173 V CB -0.620 31.198 31.823 -0.008 0.000 0.671 173 V HN 0.537 nan 8.190 nan 0.000 0.455 174 L N 0.502 121.773 121.223 0.080 0.000 2.179 174 L HA -0.076 4.264 4.340 0.001 0.000 0.208 174 L C 2.667 179.587 176.870 0.082 0.000 1.096 174 L CA 1.769 56.651 54.840 0.070 0.000 0.779 174 L CB -0.920 41.172 42.059 0.055 0.000 0.922 174 L HN 0.551 nan 8.230 nan 0.000 0.443 175 T N -5.016 109.607 114.554 0.115 0.000 3.043 175 T HA -0.017 4.334 4.350 0.001 0.000 0.263 175 T C 1.229 175.995 174.700 0.109 0.000 1.094 175 T CA 0.612 62.775 62.100 0.104 0.000 1.127 175 T CB 0.052 68.990 68.868 0.117 0.000 0.905 175 T HN 0.205 nan 8.240 nan 0.000 0.490 176 S N 0.681 116.474 115.700 0.154 0.000 3.445 176 S HA -0.167 4.303 4.470 0.001 0.000 0.319 176 S C 0.464 175.168 174.600 0.174 0.000 1.209 176 S CA 0.546 58.844 58.200 0.164 0.000 0.934 176 S CB -2.054 61.207 63.200 0.103 0.000 0.999 176 S HN 0.770 nan 8.310 nan 0.000 0.582 177 S N 1.713 117.538 115.700 0.208 0.000 2.592 177 S HA 0.289 4.759 4.470 0.001 0.000 0.271 177 S C 0.254 174.972 174.600 0.197 0.000 1.326 177 S CA -0.649 57.617 58.200 0.110 0.000 1.024 177 S CB 0.511 63.693 63.200 -0.030 0.000 0.921 177 S HN 0.299 nan 8.310 nan 0.000 0.527 178 D N 0.980 121.408 120.400 0.048 0.000 2.302 178 D HA 0.339 4.979 4.640 0.001 0.000 0.248 178 D C -0.842 175.409 176.300 -0.081 0.000 1.094 178 D CA 0.352 54.386 54.000 0.057 0.000 0.897 178 D CB 0.449 41.247 40.800 -0.004 0.000 1.200 178 D HN 0.294 nan 8.370 nan 0.000 0.429 179 F N 1.342 121.173 119.950 -0.199 0.000 2.467 179 F HA 0.135 4.662 4.527 0.001 0.000 0.336 179 F C 0.729 176.377 175.800 -0.254 0.000 1.123 179 F CA -1.202 56.653 58.000 -0.241 0.000 0.964 179 F CB 1.432 40.235 39.000 -0.327 0.000 1.136 179 F HN 0.161 nan 8.300 nan 0.000 0.447 180 D N 2.043 122.400 120.400 -0.071 0.000 2.398 180 D HA 0.270 4.911 4.640 0.001 0.000 0.247 180 D C 1.015 177.275 176.300 -0.067 0.000 1.227 180 D CA -0.309 53.643 54.000 -0.079 0.000 0.980 180 D CB 0.699 41.450 40.800 -0.081 0.000 1.106 180 D HN 0.501 nan 8.370 nan 0.000 0.493 181 A N 0.280 123.058 122.820 -0.070 0.000 1.902 181 A HA -0.195 4.125 4.320 0.001 0.000 0.217 181 A C 1.728 179.297 177.584 -0.026 0.000 1.181 181 A CA 1.674 53.675 52.037 -0.061 0.000 0.623 181 A CB -0.705 18.265 19.000 -0.051 0.000 0.818 181 A HN 0.613 nan 8.150 nan 0.000 0.443 182 D N -0.528 119.860 120.400 -0.020 0.000 2.117 182 D HA -0.117 4.524 4.640 0.001 0.000 0.197 182 D C 1.833 178.148 176.300 0.026 0.000 0.987 182 D CA 1.228 55.229 54.000 0.001 0.000 0.829 182 D CB -0.315 40.480 40.800 -0.008 0.000 0.961 182 D HN 0.344 nan 8.370 nan 0.000 0.460 183 L N 0.844 122.073 121.223 0.011 0.000 2.109 183 L HA 0.039 4.380 4.340 0.001 0.000 0.207 183 L C 2.135 179.068 176.870 0.104 0.000 1.086 183 L CA 1.331 56.183 54.840 0.020 0.000 0.760 183 L CB -0.697 41.320 42.059 -0.070 0.000 0.910 183 L HN -0.064 nan 8.230 nan 0.000 0.437 184 A N -0.771 122.109 122.820 0.100 0.000 1.908 184 A HA -0.284 4.037 4.320 0.001 0.000 0.218 184 A C 2.330 180.009 177.584 0.159 0.000 1.181 184 A CA 1.937 54.033 52.037 0.099 0.000 0.627 184 A CB -0.703 18.223 19.000 -0.123 0.000 0.818 184 A HN 0.612 nan 8.150 nan 0.000 0.445 185 E N -0.319 119.942 120.200 0.102 0.000 2.047 185 E HA -0.217 4.134 4.350 0.001 0.000 0.191 185 E C 2.254 178.946 176.600 0.154 0.000 0.987 185 E CA 1.085 57.550 56.400 0.108 0.000 0.799 185 E CB -0.123 29.617 29.700 0.068 0.000 0.752 185 E HN 0.602 nan 8.360 nan 0.000 0.449 186 R N -0.811 119.797 120.500 0.179 0.000 2.105 186 R HA -0.162 4.178 4.340 0.001 0.000 0.239 186 R C 2.132 178.639 176.300 0.346 0.000 1.135 186 R CA 1.560 57.799 56.100 0.232 0.000 0.967 186 R CB -0.260 30.185 30.300 0.242 0.000 0.861 186 R HN 0.290 nan 8.270 nan 0.000 0.442 187 Y N -0.865 119.511 120.300 0.127 0.000 2.475 187 Y HA 0.127 4.677 4.550 0.001 0.000 0.289 187 Y C 1.753 177.694 175.900 0.070 0.000 1.121 187 Y CA 0.858 59.025 58.100 0.113 0.000 1.257 187 Y CB 0.242 38.799 38.460 0.162 0.000 1.026 187 Y HN 0.325 nan 8.280 nan 0.000 0.555 188 G N -1.912 107.023 108.800 0.225 0.000 2.159 188 G HA2 -0.257 3.703 3.960 0.001 0.000 0.227 188 G HA3 -0.257 3.703 3.960 0.001 0.000 0.227 188 G C 1.035 176.021 174.900 0.143 0.000 0.986 188 G CA 0.301 45.477 45.100 0.127 0.000 0.651 188 G HN 0.412 nan 8.290 nan 0.000 0.523 189 W N 1.033 122.319 121.300 -0.023 0.000 2.402 189 W HA 0.313 4.973 4.660 0.001 0.000 0.286 189 W C 1.194 177.651 176.519 -0.103 0.000 1.221 189 W CA 2.021 59.315 57.345 -0.084 0.000 1.257 189 W CB -0.128 29.252 29.460 -0.134 0.000 1.120 189 W HN 0.714 nan 8.180 nan 0.000 0.551 190 V N -1.442 118.573 119.914 0.168 0.000 2.960 190 V HA 0.445 4.565 4.120 0.001 0.000 0.315 190 V C 0.812 176.899 176.094 -0.012 0.000 1.087 190 V CA -0.725 61.582 62.300 0.012 0.000 0.982 190 V CB 1.513 33.312 31.823 -0.040 0.000 1.039 190 V HN -0.159 nan 8.190 nan 0.000 0.437 191 N N 1.007 119.633 118.700 -0.124 0.000 2.080 191 N HA 0.076 4.816 4.740 0.001 0.000 0.189 191 N C 0.587 176.147 175.510 0.084 0.000 1.036 191 N CA 1.476 54.490 53.050 -0.060 0.000 0.846 191 N CB -0.194 38.152 38.487 -0.236 0.000 1.015 191 N HN 0.715 nan 8.380 nan 0.000 0.423 192 R N -1.175 119.406 120.500 0.135 0.000 2.643 192 R HA 0.606 4.947 4.340 0.001 0.000 0.269 192 R C -1.708 174.650 176.300 0.097 0.000 1.037 192 R CA -0.678 55.513 56.100 0.151 0.000 0.894 192 R CB 2.021 32.438 30.300 0.196 0.000 1.238 192 R HN 0.096 nan 8.270 nan 0.000 0.459 193 A N 2.273 125.105 122.820 0.021 0.000 2.290 193 A HA 0.640 4.960 4.320 0.001 0.000 0.310 193 A C -0.694 176.840 177.584 -0.082 0.000 1.202 193 A CA -0.419 51.608 52.037 -0.016 0.000 0.837 193 A CB 1.027 20.017 19.000 -0.017 0.000 1.139 193 A HN 0.316 nan 8.150 nan 0.000 0.509 194 V N 4.155 124.006 119.914 -0.104 0.000 2.656 194 V HA 0.384 4.505 4.120 0.001 0.000 0.307 194 V C -2.486 173.546 176.094 -0.103 0.000 1.051 194 V CA -1.876 60.312 62.300 -0.186 0.000 0.893 194 V CB 1.981 33.612 31.823 -0.320 0.000 0.999 194 V HN 0.782 nan 8.190 nan 0.000 0.426 195 P HA 0.025 nan 4.420 nan 0.000 0.265 195 P C 0.477 177.754 177.300 -0.039 0.000 1.187 195 P CA 0.359 63.426 63.100 -0.055 0.000 0.766 195 P CB 0.631 32.302 31.700 -0.048 0.000 0.820 196 D N 3.244 123.629 120.400 -0.025 0.000 2.149 196 D HA -0.210 4.431 4.640 0.001 0.000 0.198 196 D C 1.787 178.083 176.300 -0.005 0.000 0.990 196 D CA 1.786 55.778 54.000 -0.012 0.000 0.839 196 D CB -0.189 40.603 40.800 -0.014 0.000 0.948 196 D HN 0.370 nan 8.370 nan 0.000 0.460 197 A N -0.227 122.587 122.820 -0.010 0.000 2.121 197 A HA -0.093 4.228 4.320 0.001 0.000 0.218 197 A C 1.792 179.377 177.584 0.002 0.000 1.154 197 A CA 1.140 53.174 52.037 -0.005 0.000 0.679 197 A CB -0.266 18.730 19.000 -0.008 0.000 0.795 197 A HN 0.331 nan 8.150 nan 0.000 0.458 198 E N -1.287 118.913 120.200 -0.001 0.000 2.473 198 E HA 0.100 4.451 4.350 0.001 0.000 0.204 198 E C 1.536 178.163 176.600 0.045 0.000 0.994 198 E CA -0.143 56.265 56.400 0.014 0.000 0.945 198 E CB 0.092 29.787 29.700 -0.010 0.000 0.990 198 E HN 0.452 nan 8.360 nan 0.000 0.493 199 L N 1.674 122.917 121.223 0.033 0.000 2.017 199 L HA -0.170 4.171 4.340 0.001 0.000 0.208 199 L C 1.428 178.368 176.870 0.117 0.000 1.073 199 L CA 1.944 56.827 54.840 0.072 0.000 0.745 199 L CB -0.169 41.926 42.059 0.059 0.000 0.894 199 L HN -0.046 nan 8.230 nan 0.000 0.432 200 D N 0.125 120.569 120.400 0.073 0.000 2.097 200 D HA -0.171 4.470 4.640 0.001 0.000 0.195 200 D C 2.290 178.615 176.300 0.043 0.000 0.989 200 D CA 1.700 55.733 54.000 0.057 0.000 0.827 200 D CB -0.231 40.588 40.800 0.031 0.000 0.966 200 D HN 0.620 nan 8.370 nan 0.000 0.456 201 E N 0.455 120.681 120.200 0.043 0.000 2.106 201 E HA -0.163 4.188 4.350 0.001 0.000 0.192 201 E C 1.862 178.470 176.600 0.014 0.000 0.984 201 E CA 0.859 57.271 56.400 0.020 0.000 0.806 201 E CB -1.190 28.524 29.700 0.024 0.000 0.750 201 E HN 0.351 nan 8.360 nan 0.000 0.458 202 F N 0.927 120.820 119.950 -0.094 0.000 2.069 202 F HA -0.158 4.369 4.527 0.001 0.000 0.298 202 F C 2.463 178.141 175.800 -0.203 0.000 1.113 202 F CA 2.032 59.939 58.000 -0.156 0.000 1.214 202 F CB -0.393 38.496 39.000 -0.186 0.000 0.978 202 F HN 0.094 nan 8.300 nan 0.000 0.474 203 V N 0.550 120.415 119.914 -0.081 0.000 2.343 203 V HA -0.295 3.826 4.120 0.001 0.000 0.247 203 V C 2.728 178.723 176.094 -0.164 0.000 1.051 203 V CA 1.729 63.942 62.300 -0.145 0.000 1.036 203 V CB -1.545 30.328 31.823 0.084 0.000 0.654 203 V HN 0.513 nan 8.190 nan 0.000 0.451 204 A N 0.484 123.239 122.820 -0.108 0.000 1.933 204 A HA -0.111 4.209 4.320 0.001 0.000 0.218 204 A C 2.411 179.900 177.584 -0.159 0.000 1.175 204 A CA 1.982 53.955 52.037 -0.105 0.000 0.628 204 A CB -1.161 17.798 19.000 -0.067 0.000 0.814 204 A HN 0.530 nan 8.150 nan 0.000 0.444 205 G N 0.046 108.718 108.800 -0.213 0.000 2.421 205 G HA2 -0.147 3.813 3.960 0.001 0.000 0.216 205 G HA3 -0.147 3.813 3.960 0.001 0.000 0.216 205 G C 1.433 176.162 174.900 -0.286 0.000 1.171 205 G CA 1.051 46.009 45.100 -0.237 0.000 0.775 205 G HN 0.360 nan 8.290 nan 0.000 0.543 206 I N 1.926 122.256 120.570 -0.401 0.000 2.163 206 I HA -0.200 3.970 4.170 0.001 0.000 0.243 206 I C 3.285 179.266 176.117 -0.227 0.000 1.085 206 I CA 1.489 62.581 61.300 -0.347 0.000 1.347 206 I CB -1.298 36.452 38.000 -0.417 0.000 1.044 206 I HN 0.274 nan 8.210 nan 0.000 0.408 207 A N 0.806 123.515 122.820 -0.186 0.000 1.902 207 A HA -0.107 4.214 4.320 0.001 0.000 0.217 207 A C 2.571 180.043 177.584 -0.187 0.000 1.181 207 A CA 1.971 53.919 52.037 -0.149 0.000 0.623 207 A CB -0.753 18.183 19.000 -0.107 0.000 0.818 207 A HN 0.439 nan 8.150 nan 0.000 0.443 208 A N -0.202 122.506 122.820 -0.186 0.000 1.933 208 A HA -0.158 4.163 4.320 0.001 0.000 0.218 208 A C 2.222 179.649 177.584 -0.262 0.000 1.175 208 A CA 1.379 53.306 52.037 -0.184 0.000 0.628 208 A CB -0.467 18.446 19.000 -0.144 0.000 0.814 208 A HN 0.465 nan 8.150 nan 0.000 0.444 209 R N -0.558 119.756 120.500 -0.309 0.000 2.103 209 R HA -0.169 4.172 4.340 0.001 0.000 0.234 209 R C 2.127 177.829 176.300 -0.996 0.000 1.132 209 R CA 2.016 57.828 56.100 -0.479 0.000 0.925 209 R CB -0.859 29.230 30.300 -0.352 0.000 0.842 209 R HN 0.617 nan 8.270 nan 0.000 0.430 210 M N 1.038 120.180 119.600 -0.762 0.000 2.394 210 M HA -0.083 4.398 4.480 0.001 0.000 0.264 210 M C 2.355 178.359 176.300 -0.495 0.000 1.073 210 M CA 1.404 56.230 55.300 -0.791 0.000 1.111 210 M CB -0.337 32.085 32.600 -0.296 0.000 1.401 210 M HN 0.206 nan 8.290 nan 0.000 0.448 211 S N 0.305 115.794 115.700 -0.352 0.000 2.400 211 S HA -0.119 4.352 4.470 0.001 0.000 0.232 211 S C 1.802 176.326 174.600 -0.126 0.000 1.025 211 S CA 1.438 59.526 58.200 -0.186 0.000 0.993 211 S CB -0.958 62.153 63.200 -0.148 0.000 0.808 211 S HN 0.562 nan 8.310 nan 0.000 0.478 212 G N -0.295 108.411 108.800 -0.158 0.000 3.088 212 G HA2 0.367 4.328 3.960 0.001 0.000 0.217 212 G HA3 0.367 4.328 3.960 0.001 0.000 0.217 212 G C -0.090 174.938 174.900 0.212 0.000 1.159 212 G CA -0.498 44.609 45.100 0.012 0.000 0.760 212 G HN 0.355 nan 8.290 nan 0.000 0.550 213 F N 0.867 120.810 119.950 -0.010 0.000 2.371 213 F HA 0.430 4.958 4.527 0.001 0.000 0.329 213 F C -1.978 173.820 175.800 -0.004 0.000 1.107 213 F CA -3.865 54.131 58.000 -0.007 0.000 1.137 213 F CB 0.887 39.884 39.000 -0.006 0.000 1.214 213 F HN -0.177 nan 8.300 nan 0.000 0.536 214 P HA 0.127 nan 4.420 nan 0.000 0.264 214 P C 0.661 178.013 177.300 0.087 0.000 1.193 214 P CA 0.214 63.367 63.100 0.087 0.000 0.763 214 P CB 0.538 32.260 31.700 0.036 0.000 0.810 215 R N 2.515 123.054 120.500 0.064 0.000 2.091 215 R HA -0.171 4.170 4.340 0.001 0.000 0.238 215 R C 1.586 177.914 176.300 0.047 0.000 1.136 215 R CA 2.020 58.153 56.100 0.054 0.000 0.959 215 R CB -0.530 29.793 30.300 0.038 0.000 0.856 215 R HN 0.626 nan 8.270 nan 0.000 0.437 216 D N 0.495 120.917 120.400 0.036 0.000 2.178 216 D HA -0.122 4.519 4.640 0.001 0.000 0.202 216 D C 1.662 177.979 176.300 0.027 0.000 0.974 216 D CA 1.381 55.398 54.000 0.027 0.000 0.841 216 D CB -0.324 40.487 40.800 0.019 0.000 0.953 216 D HN 0.202 nan 8.370 nan 0.000 0.478 217 A N 0.757 123.594 122.820 0.028 0.000 1.898 217 A HA -0.009 4.311 4.320 0.001 0.000 0.216 217 A C 2.497 180.105 177.584 0.040 0.000 1.181 217 A CA 1.070 53.119 52.037 0.020 0.000 0.620 217 A CB -0.909 18.090 19.000 -0.003 0.000 0.819 217 A HN 0.266 nan 8.150 nan 0.000 0.442 218 L N -0.614 120.650 121.223 0.069 0.000 2.012 218 L HA -0.205 4.136 4.340 0.001 0.000 0.210 218 L C 2.513 179.417 176.870 0.057 0.000 1.073 218 L CA 1.510 56.400 54.840 0.083 0.000 0.748 218 L CB -0.502 41.617 42.059 0.100 0.000 0.891 218 L HN 0.374 nan 8.230 nan 0.000 0.431 219 I N -0.490 120.108 120.570 0.047 0.000 2.252 219 I HA -0.265 3.906 4.170 0.001 0.000 0.245 219 I C 2.775 178.911 176.117 0.032 0.000 1.102 219 I CA 1.098 62.421 61.300 0.038 0.000 1.385 219 I CB -0.429 37.592 38.000 0.034 0.000 1.064 219 I HN 0.201 nan 8.210 nan 0.000 0.414 220 A N 0.731 123.567 122.820 0.027 0.000 1.877 220 A HA -0.182 4.138 4.320 0.001 0.000 0.216 220 A C 2.527 180.124 177.584 0.021 0.000 1.186 220 A CA 1.984 54.034 52.037 0.021 0.000 0.620 220 A CB -0.906 18.103 19.000 0.015 0.000 0.822 220 A HN 0.426 nan 8.150 nan 0.000 0.443 221 A N -0.282 122.553 122.820 0.025 0.000 1.898 221 A HA -0.143 4.177 4.320 0.001 0.000 0.216 221 A C 2.144 179.746 177.584 0.029 0.000 1.181 221 A CA 1.999 54.051 52.037 0.025 0.000 0.620 221 A CB -0.470 18.547 19.000 0.030 0.000 0.819 221 A HN 0.572 nan 8.150 nan 0.000 0.442 222 K N -0.084 120.337 120.400 0.035 0.000 2.057 222 K HA -0.125 4.196 4.320 0.001 0.000 0.207 222 K C 2.151 178.768 176.600 0.029 0.000 1.049 222 K CA 1.727 58.035 56.287 0.034 0.000 0.931 222 K CB -0.219 32.304 32.500 0.039 0.000 0.714 222 K HN 0.405 nan 8.250 nan 0.000 0.440 223 S N 0.534 116.250 115.700 0.027 0.000 2.382 223 S HA -0.134 4.336 4.470 0.001 0.000 0.228 223 S C 2.019 176.630 174.600 0.018 0.000 1.027 223 S CA 1.183 59.397 58.200 0.023 0.000 0.991 223 S CB -0.253 62.960 63.200 0.022 0.000 0.823 223 S HN 0.539 nan 8.310 nan 0.000 0.469 224 A N 1.250 124.080 122.820 0.017 0.000 1.930 224 A HA 0.039 4.360 4.320 0.001 0.000 0.217 224 A C 2.056 179.648 177.584 0.013 0.000 1.175 224 A CA 0.947 52.992 52.037 0.013 0.000 0.627 224 A CB -0.606 18.401 19.000 0.011 0.000 0.815 224 A HN 0.473 nan 8.150 nan 0.000 0.443 225 I N 0.016 120.596 120.570 0.017 0.000 2.202 225 I HA -0.248 3.923 4.170 0.001 0.000 0.242 225 I C 2.139 178.265 176.117 0.016 0.000 1.091 225 I CA 1.126 62.435 61.300 0.017 0.000 1.368 225 I CB -0.447 37.566 38.000 0.022 0.000 1.058 225 I HN 0.264 nan 8.210 nan 0.000 0.410 226 N N 1.184 119.896 118.700 0.020 0.000 2.149 226 N HA -0.160 4.581 4.740 0.001 0.000 0.188 226 N C 1.879 177.396 175.510 0.011 0.000 1.019 226 N CA 1.646 54.709 53.050 0.021 0.000 0.857 226 N CB -0.388 38.115 38.487 0.026 0.000 0.997 226 N HN 0.371 nan 8.380 nan 0.000 0.426 227 A N 0.713 123.539 122.820 0.009 0.000 1.978 227 A HA -0.076 4.244 4.320 0.001 0.000 0.220 227 A C 2.277 179.859 177.584 -0.003 0.000 1.170 227 A CA 0.954 52.993 52.037 0.003 0.000 0.636 227 A CB -0.550 18.452 19.000 0.004 0.000 0.810 227 A HN 0.262 nan 8.150 nan 0.000 0.448 228 I N -0.020 120.549 120.570 -0.002 0.000 2.406 228 I HA -0.142 4.029 4.170 0.001 0.000 0.249 228 I C 2.303 178.412 176.117 -0.013 0.000 1.122 228 I CA 1.525 62.822 61.300 -0.006 0.000 1.431 228 I CB 0.034 38.033 38.000 -0.002 0.000 1.087 228 I HN 0.467 nan 8.210 nan 0.000 0.424 229 S N -0.679 115.015 115.700 -0.009 0.000 2.540 229 S HA 0.345 4.815 4.470 0.001 0.000 0.222 229 S C 0.465 175.046 174.600 -0.032 0.000 1.008 229 S CA -0.479 57.713 58.200 -0.014 0.000 0.939 229 S CB -0.100 63.103 63.200 0.006 0.000 0.865 229 S HN 0.107 nan 8.310 nan 0.000 0.499 230 L N 3.013 124.217 121.223 -0.032 0.000 2.343 230 L HA 0.549 4.890 4.340 0.001 0.000 0.275 230 L C -2.091 174.728 176.870 -0.085 0.000 1.056 230 L CA -2.449 52.352 54.840 -0.066 0.000 0.804 230 L CB 0.923 42.969 42.059 -0.020 0.000 1.203 230 L HN 0.078 nan 8.230 nan 0.000 0.440 231 P HA 0.147 nan 4.420 nan 0.000 0.273 231 P C -0.832 176.433 177.300 -0.058 0.000 1.250 231 P CA -0.489 62.553 63.100 -0.096 0.000 0.793 231 P CB 0.707 32.332 31.700 -0.125 0.000 1.011 232 A N 1.868 124.661 122.820 -0.044 0.000 2.386 232 A HA 0.312 4.633 4.320 0.001 0.000 0.248 232 A C -1.329 176.240 177.584 -0.026 0.000 1.082 232 A CA -1.047 50.973 52.037 -0.028 0.000 0.789 232 A CB -1.021 17.965 19.000 -0.023 0.000 1.025 232 A HN 0.365 nan 8.150 nan 0.000 0.490 233 P HA -0.189 nan 4.420 nan 0.000 0.216 233 P C 1.594 178.886 177.300 -0.013 0.000 1.150 233 P CA 2.290 65.383 63.100 -0.011 0.000 0.843 233 P CB 0.077 31.775 31.700 -0.004 0.000 0.787 234 A N -0.042 122.771 122.820 -0.013 0.000 1.940 234 A HA -0.254 4.067 4.320 0.001 0.000 0.219 234 A C 2.114 179.690 177.584 -0.015 0.000 1.176 234 A CA 1.868 53.898 52.037 -0.011 0.000 0.631 234 A CB -1.238 17.756 19.000 -0.011 0.000 0.814 234 A HN 0.205 nan 8.150 nan 0.000 0.446 235 E N -0.501 119.686 120.200 -0.022 0.000 2.106 235 E HA -0.088 4.263 4.350 0.001 0.000 0.192 235 E C 1.918 178.501 176.600 -0.028 0.000 0.984 235 E CA 1.141 57.524 56.400 -0.028 0.000 0.806 235 E CB -0.219 29.456 29.700 -0.041 0.000 0.750 235 E HN 0.401 nan 8.360 nan 0.000 0.458 236 V N 1.113 121.010 119.914 -0.029 0.000 2.358 236 V HA -0.246 3.874 4.120 0.001 0.000 0.246 236 V C 2.168 178.254 176.094 -0.015 0.000 1.047 236 V CA 1.778 64.063 62.300 -0.025 0.000 1.035 236 V CB -0.429 31.382 31.823 -0.019 0.000 0.658 236 V HN 0.183 nan 8.190 nan 0.000 0.452 237 R N 0.177 120.671 120.500 -0.010 0.000 2.092 237 R HA -0.059 4.282 4.340 0.001 0.000 0.231 237 R C 2.440 178.743 176.300 0.004 0.000 1.119 237 R CA 1.360 57.458 56.100 -0.004 0.000 0.970 237 R CB -0.553 29.745 30.300 -0.003 0.000 0.864 237 R HN 0.531 nan 8.270 nan 0.000 0.440 238 A N 1.450 124.271 122.820 0.001 0.000 1.898 238 A HA -0.186 4.135 4.320 0.001 0.000 0.216 238 A C 1.490 179.085 177.584 0.018 0.000 1.181 238 A CA 1.718 53.759 52.037 0.007 0.000 0.620 238 A CB -0.352 18.647 19.000 -0.001 0.000 0.819 238 A HN 0.134 nan 8.150 nan 0.000 0.442 239 D N 0.141 120.548 120.400 0.012 0.000 2.104 239 D HA -0.079 4.562 4.640 0.001 0.000 0.194 239 D C 2.246 178.581 176.300 0.059 0.000 0.994 239 D CA 1.672 55.687 54.000 0.025 0.000 0.830 239 D CB -0.425 40.375 40.800 0.000 0.000 0.959 239 D HN 0.411 nan 8.370 nan 0.000 0.452 240 A N 0.825 123.669 122.820 0.041 0.000 1.902 240 A HA -0.046 4.275 4.320 0.001 0.000 0.217 240 A C 2.296 179.952 177.584 0.120 0.000 1.181 240 A CA 2.302 54.381 52.037 0.070 0.000 0.623 240 A CB -0.823 18.190 19.000 0.021 0.000 0.818 240 A HN 0.236 nan 8.150 nan 0.000 0.443 241 A N -0.431 122.431 122.820 0.070 0.000 1.865 241 A HA -0.085 4.235 4.320 0.001 0.000 0.217 241 A C 2.144 179.766 177.584 0.063 0.000 1.191 241 A CA 1.848 53.918 52.037 0.054 0.000 0.623 241 A CB -0.718 18.298 19.000 0.027 0.000 0.826 241 A HN 0.692 nan 8.150 nan 0.000 0.444 242 L N -1.444 119.821 121.223 0.069 0.000 2.046 242 L HA -0.102 4.238 4.340 0.001 0.000 0.208 242 L C 2.213 179.132 176.870 0.083 0.000 1.077 242 L CA 2.305 57.181 54.840 0.060 0.000 0.747 242 L CB -0.871 41.222 42.059 0.057 0.000 0.896 242 L HN 0.462 nan 8.230 nan 0.000 0.432 243 F N 0.352 120.303 119.950 0.002 0.000 2.102 243 F HA -0.236 4.291 4.527 0.001 0.000 0.298 243 F C 2.566 178.371 175.800 0.009 0.000 1.105 243 F CA 2.579 60.586 58.000 0.010 0.000 1.239 243 F CB -0.797 38.215 39.000 0.020 0.000 0.991 243 F HN 0.245 nan 8.300 nan 0.000 0.474 244 Q N 0.939 120.798 119.800 0.098 0.000 2.226 244 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 244 Q C 2.029 177.955 176.000 -0.124 0.000 0.975 244 Q CA 1.830 57.624 55.803 -0.016 0.000 0.866 244 Q CB -1.227 27.562 28.738 0.084 0.000 0.915 244 Q HN 0.843 nan 8.270 nan 0.000 0.440 245 Q N -0.911 118.834 119.800 -0.092 0.000 2.123 245 Q HA 0.094 4.435 4.340 0.001 0.000 0.196 245 Q C 2.130 178.052 176.000 -0.129 0.000 0.958 245 Q CA 1.090 56.840 55.803 -0.088 0.000 0.841 245 Q CB -0.109 28.601 28.738 -0.047 0.000 0.915 245 Q HN 0.547 nan 8.270 nan 0.000 0.455 246 L N 1.685 122.806 121.223 -0.169 0.000 2.217 246 L HA -0.059 4.282 4.340 0.001 0.000 0.211 246 L C 2.439 179.168 176.870 -0.235 0.000 1.107 246 L CA 0.836 55.574 54.840 -0.170 0.000 0.783 246 L CB -0.348 41.630 42.059 -0.134 0.000 0.919 246 L HN 0.320 nan 8.230 nan 0.000 0.442 247 V N -2.786 116.889 119.914 -0.397 0.000 3.186 247 V HA -0.169 3.952 4.120 0.001 0.000 0.270 247 V C 1.900 177.883 176.094 -0.184 0.000 1.149 247 V CA 1.255 63.338 62.300 -0.362 0.000 1.160 247 V CB -0.824 30.672 31.823 -0.544 0.000 0.758 247 V HN 0.429 nan 8.190 nan 0.000 0.516 248 R N 0.725 121.135 120.500 -0.150 0.000 2.365 248 R HA 0.365 4.706 4.340 0.001 0.000 0.223 248 R C 1.353 177.610 176.300 -0.072 0.000 0.899 248 R CA 0.377 56.422 56.100 -0.091 0.000 1.059 248 R CB 0.566 30.819 30.300 -0.079 0.000 1.086 248 R HN 0.574 nan 8.270 nan 0.000 0.522 249 G N 0.462 109.215 108.800 -0.079 0.000 2.606 249 G HA2 0.191 4.152 3.960 0.001 0.000 0.252 249 G HA3 0.191 4.152 3.960 0.001 0.000 0.252 249 G C 0.993 175.864 174.900 -0.049 0.000 1.206 249 G CA 0.269 45.333 45.100 -0.059 0.000 0.861 249 G HN 0.251 nan 8.290 nan 0.000 0.561 250 E N 0.280 120.457 120.200 -0.038 0.000 2.077 250 E HA -0.139 4.212 4.350 0.001 0.000 0.193 250 E C 2.241 178.823 176.600 -0.031 0.000 0.989 250 E CA 1.630 58.012 56.400 -0.030 0.000 0.800 250 E CB -0.422 29.264 29.700 -0.024 0.000 0.746 250 E HN 0.456 nan 8.360 nan 0.000 0.452 251 K N 0.051 120.431 120.400 -0.034 0.000 2.057 251 K HA -0.040 4.280 4.320 0.001 0.000 0.207 251 K C 2.323 178.896 176.600 -0.044 0.000 1.049 251 K CA 1.280 57.546 56.287 -0.034 0.000 0.931 251 K CB -0.637 31.844 32.500 -0.031 0.000 0.714 251 K HN 0.350 nan 8.250 nan 0.000 0.440 252 V N 2.033 121.914 119.914 -0.055 0.000 2.343 252 V HA -0.221 3.900 4.120 0.001 0.000 0.247 252 V C 2.518 178.582 176.094 -0.051 0.000 1.051 252 V CA 1.557 63.817 62.300 -0.067 0.000 1.036 252 V CB -0.359 31.406 31.823 -0.096 0.000 0.654 252 V HN 0.296 nan 8.190 nan 0.000 0.451 253 Q N -0.073 119.704 119.800 -0.038 0.000 2.084 253 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 253 Q C 2.519 178.513 176.000 -0.009 0.000 0.978 253 Q CA 2.501 58.294 55.803 -0.017 0.000 0.844 253 Q CB -0.815 27.911 28.738 -0.019 0.000 0.898 253 Q HN 0.838 nan 8.270 nan 0.000 0.426 254 Q N 1.177 120.966 119.800 -0.018 0.000 2.079 254 Q HA -0.134 4.207 4.340 0.001 0.000 0.200 254 Q C 2.046 178.033 176.000 -0.021 0.000 0.974 254 Q CA 1.752 57.547 55.803 -0.013 0.000 0.840 254 Q CB -0.608 28.120 28.738 -0.015 0.000 0.898 254 Q HN 0.441 nan 8.270 nan 0.000 0.430 255 R N -0.305 120.169 120.500 -0.044 0.000 2.090 255 R HA -0.021 4.319 4.340 0.001 0.000 0.228 255 R C 2.653 178.876 176.300 -0.128 0.000 1.110 255 R CA 1.643 57.697 56.100 -0.077 0.000 0.973 255 R CB -0.251 29.998 30.300 -0.085 0.000 0.869 255 R HN 0.539 nan 8.270 nan 0.000 0.440 256 T N 0.966 115.453 114.554 -0.112 0.000 2.746 256 T HA -0.142 4.208 4.350 0.001 0.000 0.267 256 T C 1.976 176.718 174.700 0.069 0.000 1.039 256 T CA 1.437 63.461 62.100 -0.127 0.000 1.142 256 T CB -0.243 68.635 68.868 0.017 0.000 0.866 256 T HN 0.367 nan 8.240 nan 0.000 0.444 257 A N 1.337 124.221 122.820 0.107 0.000 1.902 257 A HA -0.164 4.157 4.320 0.001 0.000 0.217 257 A C 2.206 179.860 177.584 0.117 0.000 1.181 257 A CA 2.020 54.147 52.037 0.150 0.000 0.623 257 A CB -0.667 18.373 19.000 0.067 0.000 0.818 257 A HN 0.620 nan 8.150 nan 0.000 0.443 258 E N -0.201 120.018 120.200 0.033 0.000 2.077 258 E HA -0.176 4.175 4.350 0.001 0.000 0.193 258 E C 1.938 178.537 176.600 -0.002 0.000 0.989 258 E CA 1.182 57.590 56.400 0.015 0.000 0.800 258 E CB -0.230 29.462 29.700 -0.013 0.000 0.746 258 E HN 0.627 nan 8.360 nan 0.000 0.452 259 L N -0.179 120.977 121.223 -0.111 0.000 2.042 259 L HA -0.183 4.158 4.340 0.001 0.000 0.210 259 L C 2.372 179.209 176.870 -0.055 0.000 1.076 259 L CA 1.073 55.783 54.840 -0.217 0.000 0.749 259 L CB -0.428 41.204 42.059 -0.712 0.000 0.893 259 L HN 0.194 nan 8.230 nan 0.000 0.432 260 F N 0.736 120.715 119.950 0.048 0.000 2.161 260 F HA -0.272 4.256 4.527 0.001 0.000 0.300 260 F C 2.854 178.716 175.800 0.104 0.000 1.089 260 F CA 1.971 60.065 58.000 0.157 0.000 1.282 260 F CB -0.887 38.195 39.000 0.137 0.000 1.010 260 F HN 0.011 nan 8.300 nan 0.000 0.485 261 K N 0.616 121.154 120.400 0.231 0.000 2.152 261 K HA -0.204 4.116 4.320 0.001 0.000 0.206 261 K C 1.641 178.312 176.600 0.117 0.000 1.048 261 K CA 1.808 58.182 56.287 0.145 0.000 0.933 261 K CB -1.360 31.197 32.500 0.095 0.000 0.721 261 K HN 0.681 nan 8.250 nan 0.000 0.447 262 Q N -2.302 117.562 119.800 0.106 0.000 2.319 262 Q HA 0.352 4.693 4.340 0.001 0.000 0.202 262 Q C 1.013 177.076 176.000 0.106 0.000 0.896 262 Q CA 0.394 56.250 55.803 0.089 0.000 0.942 262 Q CB 0.459 29.238 28.738 0.068 0.000 1.083 262 Q HN 0.552 nan 8.270 nan 0.000 0.510 263 G N 0.757 109.639 108.800 0.137 0.000 2.148 263 G HA2 -0.255 3.705 3.960 0.001 0.000 0.157 263 G HA3 -0.255 3.705 3.960 0.001 0.000 0.157 263 G C -0.349 174.630 174.900 0.133 0.000 1.012 263 G CA -0.374 44.807 45.100 0.135 0.000 0.677 263 G HN 0.356 nan 8.290 nan 0.000 0.506 264 F N 1.990 121.878 119.950 -0.104 0.000 2.629 264 F HA 0.339 4.867 4.527 0.001 0.000 0.369 264 F C 1.748 177.410 175.800 -0.230 0.000 1.125 264 F CA 1.877 59.719 58.000 -0.263 0.000 1.330 264 F CB 0.364 38.995 39.000 -0.616 0.000 1.071 264 F HN 0.485 nan 8.300 nan 0.000 0.595 265 Q N 1.217 120.690 119.800 -0.546 0.000 2.494 265 Q HA -0.234 4.107 4.340 0.001 0.000 0.266 265 Q C -0.096 175.836 176.000 -0.114 0.000 1.053 265 Q CA 0.987 56.581 55.803 -0.348 0.000 1.029 265 Q CB -2.294 26.335 28.738 -0.181 0.000 1.423 265 Q HN 0.832 nan 8.270 nan 0.000 0.516 266 T N -3.425 111.083 114.554 -0.077 0.000 2.901 266 T HA 0.552 4.902 4.350 0.001 0.000 0.293 266 T C -0.360 174.338 174.700 -0.003 0.000 1.084 266 T CA -1.178 60.913 62.100 -0.016 0.000 1.008 266 T CB 2.222 71.117 68.868 0.045 0.000 1.170 266 T HN 0.261 nan 8.240 nan 0.000 0.509 267 R N 0.960 121.483 120.500 0.038 0.000 2.891 267 R HA 0.533 4.874 4.340 0.001 0.000 0.248 267 R C 0.242 176.607 176.300 0.107 0.000 1.439 267 R CA -0.048 56.121 56.100 0.114 0.000 1.288 267 R CB -0.769 29.608 30.300 0.128 0.000 1.212 267 R HN 0.896 nan 8.270 nan 0.000 0.605 268 G N -0.004 108.865 108.800 0.115 0.000 2.975 268 G HA2 0.412 4.373 3.960 0.001 0.000 0.291 268 G HA3 0.412 4.373 3.960 0.001 0.000 0.291 268 G C 0.136 175.101 174.900 0.108 0.000 1.334 268 G CA 0.006 45.163 45.100 0.096 0.000 0.843 268 G HN 0.367 nan 8.290 nan 0.000 0.548 269 A N -0.926 121.947 122.820 0.088 0.000 1.933 269 A HA 0.054 4.375 4.320 0.001 0.000 0.218 269 A C 2.377 180.026 177.584 0.109 0.000 1.175 269 A CA 2.804 54.892 52.037 0.085 0.000 0.628 269 A CB -1.091 17.950 19.000 0.069 0.000 0.814 269 A HN 0.593 nan 8.150 nan 0.000 0.444 270 T N -0.063 114.563 114.554 0.120 0.000 2.684 270 T HA -0.123 4.228 4.350 0.001 0.000 0.267 270 T C 1.810 176.621 174.700 0.184 0.000 1.036 270 T CA 1.572 63.759 62.100 0.144 0.000 1.148 270 T CB -0.189 68.773 68.868 0.157 0.000 0.863 270 T HN 0.500 nan 8.240 nan 0.000 0.436 271 E N 0.774 121.089 120.200 0.192 0.000 2.158 271 E HA 0.095 4.446 4.350 0.001 0.000 0.191 271 E C 2.351 179.167 176.600 0.360 0.000 0.982 271 E CA 0.432 56.983 56.400 0.252 0.000 0.823 271 E CB -0.260 29.523 29.700 0.138 0.000 0.766 271 E HN 0.458 nan 8.360 nan 0.000 0.468 272 L N 0.802 122.182 121.223 0.261 0.000 2.131 272 L HA -0.124 4.216 4.340 0.001 0.000 0.210 272 L C 0.734 177.649 176.870 0.076 0.000 1.092 272 L CA 1.020 55.929 54.840 0.116 0.000 0.759 272 L CB 0.049 42.130 42.059 0.037 0.000 0.903 272 L HN -0.104 nan 8.230 nan 0.000 0.435 273 D N -0.601 119.858 120.400 0.098 0.000 2.861 273 D HA 0.118 4.759 4.640 0.001 0.000 0.357 273 D C 1.028 177.380 176.300 0.087 0.000 1.250 273 D CA -0.131 53.911 54.000 0.069 0.000 0.802 273 D CB 1.341 42.169 40.800 0.047 0.000 1.141 273 D HN -0.013 nan 8.370 nan 0.000 0.489 274 L N 1.071 122.371 121.223 0.128 0.000 2.083 274 L HA 0.006 4.347 4.340 0.001 0.000 0.209 274 L C 2.175 179.092 176.870 0.078 0.000 1.083 274 L CA 1.986 56.908 54.840 0.137 0.000 0.752 274 L CB -0.561 41.624 42.059 0.211 0.000 0.899 274 L HN 0.254 nan 8.230 nan 0.000 0.433 275 G N -0.950 107.890 108.800 0.066 0.000 2.476 275 G HA2 -0.316 3.644 3.960 0.001 0.000 0.218 275 G HA3 -0.316 3.644 3.960 0.001 0.000 0.218 275 G C 1.298 176.174 174.900 -0.040 0.000 1.164 275 G CA 0.988 46.106 45.100 0.030 0.000 0.768 275 G HN 0.423 nan 8.290 nan 0.000 0.560 276 D N 0.928 121.295 120.400 -0.054 0.000 2.117 276 D HA -0.023 4.618 4.640 0.001 0.000 0.197 276 D C 2.862 179.017 176.300 -0.240 0.000 0.987 276 D CA 1.215 55.128 54.000 -0.146 0.000 0.829 276 D CB -0.591 40.186 40.800 -0.038 0.000 0.961 276 D HN 0.296 nan 8.370 nan 0.000 0.460 277 A N 0.856 123.643 122.820 -0.055 0.000 1.917 277 A HA -0.173 4.148 4.320 0.001 0.000 0.219 277 A C 2.405 179.953 177.584 -0.060 0.000 1.182 277 A CA 1.117 53.157 52.037 0.004 0.000 0.633 277 A CB -0.859 18.175 19.000 0.057 0.000 0.819 277 A HN 0.233 nan 8.150 nan 0.000 0.448 278 L N -0.855 120.322 121.223 -0.076 0.000 2.083 278 L HA -0.117 4.223 4.340 0.001 0.000 0.209 278 L C 2.773 179.584 176.870 -0.098 0.000 1.083 278 L CA 1.022 55.819 54.840 -0.071 0.000 0.752 278 L CB -0.779 41.256 42.059 -0.041 0.000 0.899 278 L HN 0.492 nan 8.230 nan 0.000 0.433 279 G N -1.305 107.376 108.800 -0.197 0.000 2.470 279 G HA2 -0.222 3.739 3.960 0.001 0.000 0.220 279 G HA3 -0.222 3.739 3.960 0.001 0.000 0.220 279 G C 1.103 175.917 174.900 -0.143 0.000 1.121 279 G CA 0.526 45.502 45.100 -0.206 0.000 0.766 279 G HN 0.539 nan 8.290 nan 0.000 0.553 280 H N -0.841 118.230 119.070 0.002 0.000 2.553 280 H HA 0.327 4.884 4.556 0.001 0.000 0.265 280 H C 0.574 175.900 175.328 -0.004 0.000 0.964 280 H CA -0.752 55.296 56.048 0.000 0.000 1.156 280 H CB 0.384 30.148 29.762 0.003 0.000 1.411 280 H HN 0.158 nan 8.280 nan 0.000 0.558 281 L N 2.486 123.751 121.223 0.070 0.000 2.455 281 L HA 0.033 4.373 4.340 0.001 0.000 0.272 281 L C 0.170 177.057 176.870 0.028 0.000 1.174 281 L CA -0.088 54.770 54.840 0.032 0.000 0.869 281 L CB 0.409 42.462 42.059 -0.010 0.000 1.130 281 L HN 0.092 nan 8.230 nan 0.000 0.474 282 K N 3.097 123.511 120.400 0.024 0.000 2.205 282 K HA 0.468 4.788 4.320 0.001 0.000 0.279 282 K C 0.147 176.751 176.600 0.007 0.000 1.027 282 K CA -0.302 55.996 56.287 0.018 0.000 0.932 282 K CB 1.560 34.071 32.500 0.017 0.000 1.032 282 K HN 0.653 nan 8.250 nan 0.000 0.466 283 A N 0.000 122.824 122.820 0.006 0.000 2.254 283 A HA 0.000 4.321 4.320 0.001 0.000 0.244 283 A CA 0.000 52.038 52.037 0.001 0.000 0.836 283 A CB 0.000 19.001 19.000 0.002 0.000 0.831 283 A HN 0.000 nan 8.150 nan 0.000 0.486