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 2i1x_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LALALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFXXXXXSMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.572 174.700 -0.214 0.000 1.109 5 T CA 0.000 61.841 62.100 -0.431 0.000 1.349 5 T CB 0.000 68.724 68.868 -0.240 0.000 0.612 6 G N 0.143 108.905 108.800 -0.062 0.000 3.279 6 G HA2 0.331 4.292 3.960 0.001 0.000 0.230 6 G HA3 0.331 4.292 3.960 0.001 0.000 0.230 6 G C 0.239 175.201 174.900 0.104 0.000 1.230 6 G CA -0.368 44.749 45.100 0.028 0.000 0.891 6 G HN 0.669 nan 8.290 nan 0.000 0.518 7 R N 0.206 120.816 120.500 0.183 0.000 2.275 7 R HA 0.246 4.587 4.340 0.001 0.000 0.326 7 R C -1.900 174.610 176.300 0.350 0.000 0.973 7 R CA -1.776 54.468 56.100 0.240 0.000 0.854 7 R CB 1.972 32.417 30.300 0.242 0.000 1.156 7 R HN -0.068 nan 8.270 nan 0.000 0.487 8 P HA -0.260 nan 4.420 nan 0.000 0.217 8 P C 0.926 178.220 177.300 -0.010 0.000 1.148 8 P CA 1.265 64.440 63.100 0.125 0.000 0.834 8 P CB 0.282 32.049 31.700 0.112 0.000 0.783 9 E N -0.068 120.205 120.200 0.123 0.000 2.511 9 E HA -0.149 4.201 4.350 0.001 0.000 0.196 9 E C 1.784 178.384 176.600 0.001 0.000 1.066 9 E CA 0.377 56.861 56.400 0.140 0.000 0.871 9 E CB -1.321 28.526 29.700 0.245 0.000 0.863 9 E HN 0.536 nan 8.360 nan 0.000 0.520 10 W N 1.231 122.510 121.300 -0.035 0.000 2.325 10 W HA -0.225 4.436 4.660 0.001 0.000 0.299 10 W C 1.591 178.031 176.519 -0.131 0.000 1.215 10 W CA 0.725 58.039 57.345 -0.052 0.000 1.244 10 W CB -0.923 28.512 29.460 -0.042 0.000 1.140 10 W HN 0.070 nan 8.180 nan 0.000 0.523 11 I N 1.279 121.061 120.570 -1.314 0.000 2.208 11 I HA -0.193 3.977 4.170 0.001 0.000 0.245 11 I C 2.165 177.832 176.117 -0.751 0.000 1.097 11 I CA 1.539 61.964 61.300 -1.459 0.000 1.363 11 I CB -0.918 35.964 38.000 -1.862 0.000 1.051 11 I HN 0.060 nan 8.210 nan 0.000 0.413 12 W N -0.025 121.145 121.300 -0.217 0.000 2.467 12 W HA -0.016 4.645 4.660 0.001 0.000 0.275 12 W C 2.263 178.798 176.519 0.027 0.000 1.239 12 W CA 0.250 57.548 57.345 -0.078 0.000 1.266 12 W CB -0.595 28.838 29.460 -0.045 0.000 1.112 12 W HN 0.090 nan 8.180 nan 0.000 0.576 13 L N 0.366 121.714 121.223 0.208 0.000 2.072 13 L HA -0.092 4.249 4.340 0.001 0.000 0.205 13 L C 2.764 179.768 176.870 0.224 0.000 1.079 13 L CA 1.193 56.192 54.840 0.265 0.000 0.752 13 L CB -1.281 40.859 42.059 0.136 0.000 0.906 13 L HN -0.004 nan 8.230 nan 0.000 0.436 14 A N 0.093 123.013 122.820 0.168 0.000 1.883 14 A HA -0.220 4.100 4.320 0.001 0.000 0.217 14 A C 2.329 179.972 177.584 0.098 0.000 1.186 14 A CA 1.596 53.731 52.037 0.163 0.000 0.624 14 A CB -0.788 18.360 19.000 0.246 0.000 0.822 14 A HN 0.374 nan 8.150 nan 0.000 0.444 15 L N -0.684 120.569 121.223 0.049 0.000 2.017 15 L HA -0.134 4.207 4.340 0.001 0.000 0.208 15 L C 2.572 179.447 176.870 0.009 0.000 1.073 15 L CA 1.896 56.761 54.840 0.041 0.000 0.745 15 L CB -0.992 41.111 42.059 0.074 0.000 0.894 15 L HN 0.473 nan 8.230 nan 0.000 0.432 16 G N -1.211 107.569 108.800 -0.033 0.000 2.418 16 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 16 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 16 G C 1.445 176.148 174.900 -0.329 0.000 1.158 16 G CA 1.180 46.051 45.100 -0.383 0.000 0.771 16 G HN 0.354 nan 8.290 nan 0.000 0.545 17 T N 1.791 116.315 114.554 -0.049 0.000 2.635 17 T HA -0.117 4.233 4.350 0.001 0.000 0.267 17 T C 2.820 177.639 174.700 0.198 0.000 1.040 17 T CA 1.929 64.104 62.100 0.126 0.000 1.156 17 T CB -0.532 68.423 68.868 0.145 0.000 0.863 17 T HN 0.397 nan 8.240 nan 0.000 0.430 18 A N 1.107 124.001 122.820 0.122 0.000 1.883 18 A HA -0.040 4.280 4.320 0.001 0.000 0.217 18 A C 2.345 179.961 177.584 0.054 0.000 1.186 18 A CA 1.431 53.528 52.037 0.099 0.000 0.624 18 A CB -0.914 18.124 19.000 0.064 0.000 0.822 18 A HN 0.500 nan 8.150 nan 0.000 0.444 19 L N -1.112 120.116 121.223 0.009 0.000 2.141 19 L HA -0.165 4.175 4.340 0.001 0.000 0.209 19 L C 2.748 179.624 176.870 0.010 0.000 1.094 19 L CA 0.836 55.669 54.840 -0.011 0.000 0.763 19 L CB -0.448 41.590 42.059 -0.034 0.000 0.908 19 L HN 0.352 nan 8.230 nan 0.000 0.437 20 M N -0.497 119.123 119.600 0.033 0.000 2.200 20 M HA -0.042 4.439 4.480 0.001 0.000 0.265 20 M C 2.407 178.773 176.300 0.110 0.000 1.066 20 M CA 1.577 56.944 55.300 0.111 0.000 1.127 20 M CB -1.629 31.068 32.600 0.163 0.000 1.379 20 M HN 0.277 nan 8.290 nan 0.000 0.420 21 G N 0.785 109.644 108.800 0.099 0.000 2.459 21 G HA2 -0.190 3.770 3.960 0.001 0.000 0.217 21 G HA3 -0.190 3.770 3.960 0.001 0.000 0.217 21 G C 1.471 176.298 174.900 -0.121 0.000 1.183 21 G CA 0.680 45.672 45.100 -0.181 0.000 0.776 21 G HN 0.303 nan 8.290 nan 0.000 0.552 22 L N 1.551 122.742 121.223 -0.054 0.000 2.083 22 L HA 0.102 4.443 4.340 0.001 0.000 0.209 22 L C 3.086 179.915 176.870 -0.068 0.000 1.083 22 L CA 1.707 56.513 54.840 -0.057 0.000 0.752 22 L CB -1.062 40.967 42.059 -0.051 0.000 0.899 22 L HN 0.264 nan 8.230 nan 0.000 0.433 23 G N -1.937 106.823 108.800 -0.067 0.000 2.408 23 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 23 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 23 G C 1.557 176.409 174.900 -0.080 0.000 1.150 23 G CA 1.214 46.220 45.100 -0.156 0.000 0.776 23 G HN 0.367 nan 8.290 nan 0.000 0.542 24 T N 1.661 116.258 114.554 0.072 0.000 2.652 24 T HA -0.113 4.237 4.350 0.001 0.000 0.267 24 T C 2.432 177.180 174.700 0.079 0.000 1.039 24 T CA 1.241 63.426 62.100 0.141 0.000 1.153 24 T CB -0.320 68.568 68.868 0.033 0.000 0.863 24 T HN 0.172 nan 8.240 nan 0.000 0.428 25 L N -0.370 120.848 121.223 -0.009 0.000 2.042 25 L HA -0.130 4.211 4.340 0.001 0.000 0.210 25 L C 2.395 179.265 176.870 0.000 0.000 1.076 25 L CA 1.619 56.452 54.840 -0.011 0.000 0.749 25 L CB -0.701 41.336 42.059 -0.036 0.000 0.893 25 L HN 0.272 nan 8.230 nan 0.000 0.432 26 Y N 0.381 120.585 120.300 -0.160 0.000 2.097 26 Y HA -0.298 4.252 4.550 0.001 0.000 0.282 26 Y C 2.310 178.140 175.900 -0.118 0.000 1.152 26 Y CA 1.577 59.551 58.100 -0.210 0.000 1.136 26 Y CB -0.402 37.826 38.460 -0.388 0.000 0.975 26 Y HN -0.034 nan 8.280 nan 0.000 0.498 27 F N -0.236 119.745 119.950 0.052 0.000 2.216 27 F HA -0.198 4.329 4.527 0.000 0.000 0.300 27 F C 2.407 178.214 175.800 0.012 0.000 1.085 27 F CA 1.024 59.034 58.000 0.016 0.000 1.326 27 F CB -1.123 37.961 39.000 0.139 0.000 1.027 27 F HN 0.116 nan 8.300 nan 0.000 0.497 28 L N -0.442 120.882 121.223 0.168 0.000 1.970 28 L HA -0.251 4.089 4.340 0.001 0.000 0.212 28 L C 2.429 179.306 176.870 0.013 0.000 1.071 28 L CA 1.374 56.267 54.840 0.087 0.000 0.751 28 L CB -0.619 41.470 42.059 0.051 0.000 0.889 28 L HN -0.024 nan 8.230 nan 0.000 0.432 29 V N -0.392 119.495 119.914 -0.045 0.000 2.287 29 V HA -0.336 3.784 4.120 0.001 0.000 0.248 29 V C 2.420 178.453 176.094 -0.101 0.000 1.053 29 V CA 1.875 64.128 62.300 -0.078 0.000 1.027 29 V CB -0.634 31.132 31.823 -0.095 0.000 0.646 29 V HN 0.415 nan 8.190 nan 0.000 0.447 30 K N 0.196 120.497 120.400 -0.164 0.000 2.147 30 K HA -0.114 4.207 4.320 0.001 0.000 0.205 30 K C 2.103 178.685 176.600 -0.030 0.000 1.049 30 K CA 1.305 57.536 56.287 -0.094 0.000 0.936 30 K CB -0.501 31.921 32.500 -0.130 0.000 0.722 30 K HN 0.577 nan 8.250 nan 0.000 0.446 31 G N 0.641 109.430 108.800 -0.019 0.000 2.598 31 G HA2 -0.091 3.870 3.960 0.001 0.000 0.215 31 G HA3 -0.091 3.870 3.960 0.001 0.000 0.215 31 G C 0.527 175.252 174.900 -0.292 0.000 1.131 31 G CA -0.158 44.731 45.100 -0.351 0.000 0.785 31 G HN 0.148 nan 8.290 nan 0.000 0.539 32 M N 0.846 120.360 119.600 -0.143 0.000 2.327 32 M HA 0.294 4.775 4.480 0.001 0.000 0.353 32 M C 1.506 177.741 176.300 -0.108 0.000 1.539 32 M CA 1.359 56.597 55.300 -0.104 0.000 1.039 32 M CB 0.515 33.077 32.600 -0.063 0.000 1.967 32 M HN 0.288 nan 8.290 nan 0.000 0.459 33 G N 2.149 110.893 108.800 -0.094 0.000 2.232 33 G HA2 -0.198 3.762 3.960 0.001 0.000 0.226 33 G HA3 -0.198 3.762 3.960 0.001 0.000 0.226 33 G C -0.022 174.837 174.900 -0.068 0.000 0.996 33 G CA -0.342 44.719 45.100 -0.065 0.000 0.626 33 G HN 0.572 nan 8.290 nan 0.000 0.509 34 V N 2.537 122.365 119.914 -0.144 0.000 2.493 34 V HA 0.379 4.500 4.120 0.001 0.000 0.292 34 V C 1.586 177.642 176.094 -0.063 0.000 1.016 34 V CA 1.526 63.744 62.300 -0.136 0.000 1.097 34 V CB 1.219 32.800 31.823 -0.404 0.000 0.947 34 V HN 0.987 nan 8.190 nan 0.000 0.479 35 S N 1.674 117.381 115.700 0.012 0.000 2.554 35 S HA 0.074 4.544 4.470 0.001 0.000 0.227 35 S C 0.508 175.126 174.600 0.030 0.000 1.050 35 S CA -0.063 58.145 58.200 0.013 0.000 0.927 35 S CB -0.131 63.082 63.200 0.022 0.000 0.859 35 S HN 0.762 nan 8.310 nan 0.000 0.494 36 D N 4.041 124.486 120.400 0.075 0.000 2.451 36 D HA 0.191 4.831 4.640 0.001 0.000 0.254 36 D C -1.499 174.803 176.300 0.002 0.000 1.204 36 D CA -1.288 52.756 54.000 0.074 0.000 0.896 36 D CB 0.982 41.886 40.800 0.173 0.000 1.136 36 D HN 0.026 nan 8.370 nan 0.000 0.499 37 P HA -0.181 nan 4.420 nan 0.000 0.216 37 P C 0.705 177.987 177.300 -0.031 0.000 1.157 37 P CA 1.087 64.180 63.100 -0.013 0.000 0.880 37 P CB 0.171 31.869 31.700 -0.004 0.000 0.791 38 D N -0.757 119.635 120.400 -0.013 0.000 2.097 38 D HA -0.130 4.511 4.640 0.001 0.000 0.195 38 D C 1.989 178.299 176.300 0.017 0.000 0.989 38 D CA 1.634 55.631 54.000 -0.004 0.000 0.827 38 D CB -0.514 40.331 40.800 0.075 0.000 0.966 38 D HN 0.074 nan 8.370 nan 0.000 0.456 39 A N 1.439 124.213 122.820 -0.075 0.000 1.902 39 A HA -0.220 4.101 4.320 0.001 0.000 0.217 39 A C 2.093 179.749 177.584 0.119 0.000 1.181 39 A CA 1.532 53.483 52.037 -0.143 0.000 0.623 39 A CB -0.442 18.044 19.000 -0.857 0.000 0.818 39 A HN 0.127 nan 8.150 nan 0.000 0.443 40 K N -0.046 120.364 120.400 0.017 0.000 2.113 40 K HA -0.177 4.144 4.320 0.001 0.000 0.208 40 K C 1.981 178.588 176.600 0.012 0.000 1.047 40 K CA 1.806 58.114 56.287 0.035 0.000 0.928 40 K CB -0.146 32.341 32.500 -0.021 0.000 0.716 40 K HN 0.506 nan 8.250 nan 0.000 0.446 41 K N -0.319 120.018 120.400 -0.106 0.000 2.097 41 K HA -0.104 4.216 4.320 0.001 0.000 0.205 41 K C 1.882 178.312 176.600 -0.283 0.000 1.050 41 K CA 1.357 57.494 56.287 -0.249 0.000 0.938 41 K CB -0.127 32.102 32.500 -0.453 0.000 0.718 41 K HN 0.052 nan 8.250 nan 0.000 0.442 42 F N -0.347 119.568 119.950 -0.058 0.000 2.187 42 F HA -0.073 4.455 4.527 0.001 0.000 0.295 42 F C 2.034 177.730 175.800 -0.173 0.000 1.091 42 F CA 0.887 58.807 58.000 -0.134 0.000 1.308 42 F CB -0.667 38.197 39.000 -0.227 0.000 1.030 42 F HN -0.050 nan 8.300 nan 0.000 0.487 43 Y N 0.206 120.537 120.300 0.052 0.000 2.128 43 Y HA -0.250 4.301 4.550 0.001 0.000 0.284 43 Y C 2.595 178.488 175.900 -0.012 0.000 1.154 43 Y CA 1.319 59.421 58.100 0.003 0.000 1.149 43 Y CB -1.102 37.357 38.460 -0.002 0.000 0.976 43 Y HN 0.027 nan 8.280 nan 0.000 0.505 44 A N 0.326 123.224 122.820 0.130 0.000 1.873 44 A HA -0.236 4.085 4.320 0.001 0.000 0.218 44 A C 2.247 179.852 177.584 0.034 0.000 1.193 44 A CA 2.227 54.301 52.037 0.062 0.000 0.629 44 A CB -1.198 17.814 19.000 0.020 0.000 0.826 44 A HN 0.496 nan 8.150 nan 0.000 0.447 45 I N -0.642 119.932 120.570 0.006 0.000 2.179 45 I HA -0.222 3.948 4.170 0.001 0.000 0.242 45 I C 2.530 178.649 176.117 0.003 0.000 1.088 45 I CA 1.824 63.132 61.300 0.014 0.000 1.357 45 I CB -0.521 37.490 38.000 0.017 0.000 1.051 45 I HN 0.265 nan 8.210 nan 0.000 0.409 46 T N -0.359 114.159 114.554 -0.060 0.000 2.915 46 T HA -0.125 4.226 4.350 0.001 0.000 0.269 46 T C 1.812 176.353 174.700 -0.264 0.000 1.071 46 T CA 1.783 63.736 62.100 -0.246 0.000 1.132 46 T CB -0.228 68.345 68.868 -0.492 0.000 0.878 46 T HN 0.387 nan 8.240 nan 0.000 0.479 47 T N 1.754 116.283 114.554 -0.041 0.000 2.976 47 T HA 0.239 4.590 4.350 0.001 0.000 0.257 47 T C 1.958 176.740 174.700 0.136 0.000 1.051 47 T CA 0.280 62.464 62.100 0.139 0.000 1.141 47 T CB -0.212 68.767 68.868 0.185 0.000 0.881 47 T HN 0.206 nan 8.240 nan 0.000 0.461 48 L N 1.060 122.335 121.223 0.087 0.000 2.083 48 L HA -0.098 4.243 4.340 0.001 0.000 0.209 48 L C 2.547 179.484 176.870 0.111 0.000 1.083 48 L CA 0.921 55.813 54.840 0.087 0.000 0.752 48 L CB -0.459 41.635 42.059 0.059 0.000 0.899 48 L HN 0.161 nan 8.230 nan 0.000 0.433 49 V N 0.597 120.576 119.914 0.108 0.000 2.261 49 V HA -0.170 3.951 4.120 0.001 0.000 0.246 49 V C -0.326 175.876 176.094 0.179 0.000 1.047 49 V CA 2.138 64.517 62.300 0.131 0.000 1.015 49 V CB -1.787 30.097 31.823 0.102 0.000 0.642 49 V HN 0.385 nan 8.190 nan 0.000 0.446 50 P HA -0.075 nan 4.420 nan 0.000 0.221 50 P C 1.534 178.986 177.300 0.254 0.000 1.150 50 P CA 1.841 65.095 63.100 0.256 0.000 0.800 50 P CB -0.032 31.864 31.700 0.327 0.000 0.787 51 A N 0.274 123.224 122.820 0.217 0.000 1.877 51 A HA -0.154 4.166 4.320 0.001 0.000 0.216 51 A C 2.290 180.028 177.584 0.256 0.000 1.186 51 A CA 1.458 53.621 52.037 0.210 0.000 0.620 51 A CB -1.586 17.500 19.000 0.143 0.000 0.822 51 A HN 0.118 nan 8.150 nan 0.000 0.443 52 I N -0.138 120.546 120.570 0.189 0.000 2.179 52 I HA -0.267 3.904 4.170 0.001 0.000 0.242 52 I C 2.961 179.192 176.117 0.190 0.000 1.088 52 I CA 1.101 62.498 61.300 0.161 0.000 1.357 52 I CB -0.331 37.749 38.000 0.133 0.000 1.051 52 I HN 0.336 nan 8.210 nan 0.000 0.409 53 A N 0.731 123.692 122.820 0.234 0.000 1.908 53 A HA -0.280 4.041 4.320 0.001 0.000 0.218 53 A C 2.269 180.053 177.584 0.334 0.000 1.181 53 A CA 1.729 53.938 52.037 0.287 0.000 0.627 53 A CB -1.102 18.087 19.000 0.315 0.000 0.818 53 A HN 0.504 nan 8.150 nan 0.000 0.445 54 F N 2.210 122.262 119.950 0.170 0.000 2.091 54 F HA -0.253 4.274 4.527 -0.001 0.000 0.299 54 F C 2.647 178.527 175.800 0.133 0.000 1.103 54 F CA 2.732 60.816 58.000 0.141 0.000 1.228 54 F CB -0.886 38.171 39.000 0.095 0.000 0.984 54 F HN 0.334 nan 8.300 nan 0.000 0.477 55 T N -1.597 112.911 114.554 -0.078 0.000 2.821 55 T HA -0.192 4.159 4.350 0.001 0.000 0.267 55 T C 1.900 176.484 174.700 -0.194 0.000 1.046 55 T CA 1.486 63.435 62.100 -0.252 0.000 1.139 55 T CB -0.436 68.419 68.868 -0.022 0.000 0.871 55 T HN 0.247 nan 8.240 nan 0.000 0.454 56 M N -0.097 119.455 119.600 -0.080 0.000 2.254 56 M HA 0.169 4.650 4.480 0.001 0.000 0.265 56 M C 2.074 178.245 176.300 -0.216 0.000 1.066 56 M CA 0.990 56.198 55.300 -0.154 0.000 1.123 56 M CB -1.278 31.228 32.600 -0.156 0.000 1.388 56 M HN 0.309 nan 8.290 nan 0.000 0.425 57 Y N 0.287 120.486 120.300 -0.168 0.000 2.181 57 Y HA -0.227 4.324 4.550 0.000 0.000 0.288 57 Y C 2.354 178.142 175.900 -0.187 0.000 1.146 57 Y CA 1.225 59.236 58.100 -0.149 0.000 1.164 57 Y CB -0.439 37.985 38.460 -0.061 0.000 0.982 57 Y HN 0.097 nan 8.280 nan 0.000 0.515 58 L N -0.148 120.968 121.223 -0.179 0.000 2.046 58 L HA -0.215 4.125 4.340 0.001 0.000 0.208 58 L C 2.553 179.342 176.870 -0.136 0.000 1.077 58 L CA 2.232 56.941 54.840 -0.218 0.000 0.747 58 L CB -1.023 40.753 42.059 -0.472 0.000 0.896 58 L HN 0.279 nan 8.230 nan 0.000 0.432 59 S N -1.533 114.076 115.700 -0.151 0.000 2.423 59 S HA -0.198 4.272 4.470 0.001 0.000 0.231 59 S C 1.934 176.500 174.600 -0.057 0.000 1.014 59 S CA 1.279 59.435 58.200 -0.073 0.000 0.965 59 S CB -0.538 62.632 63.200 -0.051 0.000 0.785 59 S HN 0.521 nan 8.310 nan 0.000 0.495 60 M N 0.345 119.869 119.600 -0.127 0.000 2.123 60 M HA 0.063 4.544 4.480 0.001 0.000 0.263 60 M C 2.264 178.595 176.300 0.051 0.000 1.069 60 M CA 1.202 56.469 55.300 -0.055 0.000 1.133 60 M CB -0.579 31.854 32.600 -0.277 0.000 1.356 60 M HN 0.425 nan 8.290 nan 0.000 0.415 61 L N 1.116 122.352 121.223 0.021 0.000 2.042 61 L HA -0.161 4.179 4.340 0.001 0.000 0.210 61 L C 1.935 178.850 176.870 0.075 0.000 1.076 61 L CA 1.897 56.787 54.840 0.084 0.000 0.749 61 L CB -0.602 41.512 42.059 0.091 0.000 0.893 61 L HN 0.271 nan 8.230 nan 0.000 0.432 62 L N -0.717 120.533 121.223 0.044 0.000 2.552 62 L HA 0.149 4.489 4.340 0.001 0.000 0.227 62 L C 1.724 178.635 176.870 0.069 0.000 1.146 62 L CA 0.660 55.525 54.840 0.042 0.000 0.858 62 L CB -0.807 41.267 42.059 0.025 0.000 0.969 62 L HN 0.630 nan 8.230 nan 0.000 0.451 63 G N -1.024 107.828 108.800 0.087 0.000 2.175 63 G HA2 -0.394 3.567 3.960 0.001 0.000 0.244 63 G HA3 -0.394 3.567 3.960 0.001 0.000 0.244 63 G C 0.627 175.567 174.900 0.067 0.000 0.982 63 G CA 0.411 45.556 45.100 0.075 0.000 0.641 63 G HN 0.339 nan 8.290 nan 0.000 0.527 64 Y N 1.293 121.576 120.300 -0.028 0.000 2.220 64 Y HA 0.268 4.819 4.550 0.003 0.000 0.291 64 Y C 2.400 178.255 175.900 -0.074 0.000 1.129 64 Y CA 2.282 60.379 58.100 -0.005 0.000 1.161 64 Y CB -0.221 38.239 38.460 -0.000 0.000 0.997 64 Y HN 0.243 nan 8.280 nan 0.000 0.522 65 G N 0.567 109.204 108.800 -0.272 0.000 3.374 65 G HA2 0.251 4.211 3.960 0.001 0.000 0.252 65 G HA3 0.251 4.211 3.960 0.001 0.000 0.252 65 G C -0.760 173.613 174.900 -0.879 0.000 1.326 65 G CA -0.041 44.460 45.100 -0.998 0.000 1.133 65 G HN 0.207 nan 8.290 nan 0.000 0.528 66 L N -0.193 120.785 121.223 -0.408 0.000 2.386 66 L HA 0.849 5.190 4.340 0.001 0.000 0.271 66 L C -0.615 176.226 176.870 -0.050 0.000 0.993 66 L CA -0.409 54.234 54.840 -0.328 0.000 0.819 66 L CB 2.691 44.503 42.059 -0.411 0.000 1.294 66 L HN -0.059 nan 8.230 nan 0.000 0.414 67 T N 4.699 119.252 114.554 -0.002 0.000 2.894 67 T HA 0.597 4.948 4.350 0.001 0.000 0.309 67 T C -1.127 173.560 174.700 -0.022 0.000 1.208 67 T CA -0.706 61.420 62.100 0.043 0.000 1.016 67 T CB 0.955 69.907 68.868 0.140 0.000 1.192 67 T HN 0.524 nan 8.240 nan 0.000 0.491 68 M N 3.785 123.367 119.600 -0.030 0.000 2.157 68 M HA 0.440 4.921 4.480 0.001 0.000 0.354 68 M C -0.706 175.589 176.300 -0.009 0.000 1.170 68 M CA -0.665 54.611 55.300 -0.041 0.000 1.060 68 M CB 0.921 33.488 32.600 -0.055 0.000 1.615 68 M HN 0.301 nan 8.290 nan 0.000 0.460 69 V N 6.460 126.383 119.914 0.014 0.000 2.384 69 V HA 0.422 4.543 4.120 0.001 0.000 0.287 69 V C -2.125 173.986 176.094 0.028 0.000 1.020 69 V CA -1.569 60.785 62.300 0.090 0.000 0.850 69 V CB 1.687 33.654 31.823 0.241 0.000 0.987 69 V HN 0.618 nan 8.190 nan 0.000 0.436 70 P HA 0.505 nan 4.420 nan 0.000 0.281 70 P C -1.106 176.275 177.300 0.136 0.000 1.252 70 P CA -0.003 63.085 63.100 -0.019 0.000 0.778 70 P CB 0.660 32.366 31.700 0.010 0.000 0.895 71 F N -2.059 117.901 119.950 0.016 0.000 2.725 71 F HA 0.572 5.100 4.527 0.001 0.000 0.309 71 F C 0.483 176.260 175.800 -0.040 0.000 1.132 71 F CA -0.598 57.422 58.000 0.033 0.000 0.957 71 F CB 0.190 39.261 39.000 0.119 0.000 1.286 71 F HN 0.537 nan 8.300 nan 0.000 0.440 72 G N 0.533 109.423 108.800 0.150 0.000 2.283 72 G HA2 0.231 4.191 3.960 0.001 0.000 0.280 72 G HA3 0.231 4.191 3.960 0.001 0.000 0.280 72 G C 1.154 176.002 174.900 -0.087 0.000 1.029 72 G CA 0.915 45.972 45.100 -0.071 0.000 0.840 72 G HN 2.839 nan 8.290 nan 0.000 0.505 73 G N -1.358 107.414 108.800 -0.046 0.000 2.341 73 G HA2 -0.134 3.826 3.960 0.001 0.000 0.292 73 G HA3 -0.134 3.826 3.960 0.001 0.000 0.292 73 G C 0.063 174.904 174.900 -0.100 0.000 1.021 73 G CA 1.223 46.289 45.100 -0.058 0.000 0.905 73 G HN 1.163 nan 8.290 nan 0.000 0.508 74 E N -0.958 119.144 120.200 -0.164 0.000 2.393 74 E HA 0.398 4.749 4.350 0.001 0.000 0.273 74 E C -0.685 175.765 176.600 -0.251 0.000 0.918 74 E CA -0.940 55.337 56.400 -0.204 0.000 0.773 74 E CB 1.304 30.856 29.700 -0.246 0.000 1.275 74 E HN 0.153 nan 8.360 nan 0.000 0.451 75 Q N 1.964 121.645 119.800 -0.198 0.000 2.430 75 Q HA 0.300 4.640 4.340 0.001 0.000 0.245 75 Q C -0.929 174.945 176.000 -0.210 0.000 1.021 75 Q CA -0.323 55.371 55.803 -0.182 0.000 0.867 75 Q CB 0.787 29.460 28.738 -0.108 0.000 1.210 75 Q HN 0.346 nan 8.270 nan 0.000 0.487 76 N N 4.289 122.809 118.700 -0.300 0.000 2.426 76 N HA 0.306 5.046 4.740 0.001 0.000 0.275 76 N C -2.500 172.936 175.510 -0.122 0.000 1.019 76 N CA -1.444 51.445 53.050 -0.268 0.000 0.941 76 N CB 1.518 39.691 38.487 -0.523 0.000 1.123 76 N HN 0.209 nan 8.380 nan 0.000 0.486 77 P HA 0.237 nan 4.420 nan 0.000 0.281 77 P C -0.534 176.697 177.300 -0.115 0.000 1.286 77 P CA -0.096 62.925 63.100 -0.132 0.000 0.772 77 P CB 0.703 32.321 31.700 -0.136 0.000 0.862 78 I N 5.028 125.532 120.570 -0.110 0.000 2.382 78 I HA 0.185 4.356 4.170 0.001 0.000 0.286 78 I C 0.132 176.194 176.117 -0.092 0.000 1.002 78 I CA -1.107 60.194 61.300 0.002 0.000 1.135 78 I CB 0.884 38.966 38.000 0.138 0.000 1.288 78 I HN 0.293 nan 8.210 nan 0.000 0.448 79 Y N 6.279 126.595 120.300 0.027 0.000 2.573 79 Y HA -0.004 4.546 4.550 0.001 0.000 0.346 79 Y C 1.452 177.297 175.900 -0.092 0.000 1.198 79 Y CA -0.177 57.845 58.100 -0.129 0.000 1.627 79 Y CB 0.079 38.412 38.460 -0.212 0.000 1.457 79 Y HN 0.639 nan 8.280 nan 0.000 0.483 80 W N 0.644 121.991 121.300 0.078 0.000 2.421 80 W HA -0.118 4.542 4.660 -0.000 0.000 0.270 80 W C 1.199 177.752 176.519 0.056 0.000 1.233 80 W CA 0.934 58.370 57.345 0.152 0.000 1.226 80 W CB -0.814 28.673 29.460 0.044 0.000 1.121 80 W HN 0.505 nan 8.180 nan 0.000 0.579 81 A N 2.206 124.608 122.820 -0.698 0.000 2.076 81 A HA -0.201 4.119 4.320 0.001 0.000 0.220 81 A C 2.162 179.431 177.584 -0.524 0.000 1.160 81 A CA 1.698 53.315 52.037 -0.700 0.000 0.653 81 A CB -0.767 17.754 19.000 -0.799 0.000 0.801 81 A HN 0.424 nan 8.150 nan 0.000 0.455 82 R N -1.622 118.428 120.500 -0.751 0.000 2.120 82 R HA -0.167 4.174 4.340 0.001 0.000 0.234 82 R C 1.776 177.162 176.300 -1.523 0.000 1.123 82 R CA 1.746 57.023 56.100 -1.370 0.000 0.975 82 R CB -0.554 28.569 30.300 -1.963 0.000 0.866 82 R HN 0.698 nan 8.270 nan 0.000 0.446 83 Y N 0.693 120.622 120.300 -0.617 0.000 2.314 83 Y HA -0.012 4.538 4.550 0.001 0.000 0.293 83 Y C 2.623 178.446 175.900 -0.128 0.000 1.129 83 Y CA 0.713 58.645 58.100 -0.280 0.000 1.201 83 Y CB -0.479 37.944 38.460 -0.062 0.000 0.999 83 Y HN 0.078 nan 8.280 nan 0.000 0.541 84 A N 0.130 123.005 122.820 0.092 0.000 1.940 84 A HA -0.241 4.080 4.320 0.001 0.000 0.219 84 A C 1.994 179.672 177.584 0.158 0.000 1.176 84 A CA 2.064 54.206 52.037 0.175 0.000 0.631 84 A CB -0.721 18.469 19.000 0.316 0.000 0.814 84 A HN 0.458 nan 8.150 nan 0.000 0.446 85 D N -1.142 119.240 120.400 -0.030 0.000 2.085 85 D HA -0.167 4.473 4.640 0.001 0.000 0.199 85 D C 1.795 178.181 176.300 0.144 0.000 0.981 85 D CA 1.252 55.269 54.000 0.029 0.000 0.834 85 D CB -0.379 40.319 40.800 -0.170 0.000 0.992 85 D HN 0.514 nan 8.370 nan 0.000 0.457 86 W N 0.768 122.013 121.300 -0.092 0.000 2.342 86 W HA -0.072 4.589 4.660 0.002 0.000 0.297 86 W C 2.349 178.782 176.519 -0.143 0.000 1.213 86 W CA 0.076 57.315 57.345 -0.177 0.000 1.251 86 W CB -1.519 27.771 29.460 -0.283 0.000 1.136 86 W HN 0.126 nan 8.180 nan 0.000 0.526 87 L N -0.649 120.603 121.223 0.048 0.000 2.129 87 L HA -0.228 4.113 4.340 0.001 0.000 0.212 87 L C 2.000 178.678 176.870 -0.319 0.000 1.087 87 L CA 2.022 56.737 54.840 -0.208 0.000 0.757 87 L CB -0.749 41.052 42.059 -0.429 0.000 0.896 87 L HN -0.181 nan 8.230 nan 0.000 0.434 88 F N -2.025 117.977 119.950 0.087 0.000 2.500 88 F HA 0.057 4.585 4.527 0.003 0.000 0.285 88 F C 2.474 178.315 175.800 0.068 0.000 1.088 88 F CA 0.919 58.962 58.000 0.072 0.000 1.432 88 F CB -1.150 37.891 39.000 0.068 0.000 1.131 88 F HN 0.083 nan 8.300 nan 0.000 0.582 89 T N -2.694 112.006 114.554 0.243 0.000 2.896 89 T HA -0.123 4.228 4.350 0.001 0.000 0.263 89 T C 2.020 176.763 174.700 0.073 0.000 1.050 89 T CA 1.566 63.758 62.100 0.153 0.000 1.140 89 T CB -1.145 67.812 68.868 0.148 0.000 0.877 89 T HN 0.309 nan 8.240 nan 0.000 0.457 90 T N 0.792 115.347 114.554 0.003 0.000 2.746 90 T HA 0.012 4.362 4.350 0.001 0.000 0.267 90 T C -0.523 174.268 174.700 0.151 0.000 1.039 90 T CA 0.876 62.956 62.100 -0.033 0.000 1.142 90 T CB -1.731 66.952 68.868 -0.307 0.000 0.866 90 T HN 0.342 nan 8.240 nan 0.000 0.444 91 P HA 0.112 nan 4.420 nan 0.000 0.219 91 P C 1.674 179.048 177.300 0.124 0.000 1.150 91 P CA 0.620 63.799 63.100 0.132 0.000 0.814 91 P CB -0.274 31.487 31.700 0.102 0.000 0.787 92 L N -1.374 119.920 121.223 0.119 0.000 2.056 92 L HA -0.141 4.199 4.340 0.001 0.000 0.207 92 L C 2.550 179.477 176.870 0.095 0.000 1.078 92 L CA 1.235 56.134 54.840 0.099 0.000 0.749 92 L CB -0.948 41.172 42.059 0.101 0.000 0.901 92 L HN -0.081 nan 8.230 nan 0.000 0.433 93 L N -0.640 120.635 121.223 0.087 0.000 2.046 93 L HA -0.253 4.087 4.340 0.001 0.000 0.208 93 L C 2.484 179.410 176.870 0.095 0.000 1.077 93 L CA 1.234 56.090 54.840 0.027 0.000 0.747 93 L CB -0.442 41.570 42.059 -0.077 0.000 0.896 93 L HN 0.254 nan 8.230 nan 0.000 0.432 94 L N -0.755 120.546 121.223 0.130 0.000 2.083 94 L HA -0.261 4.080 4.340 0.001 0.000 0.209 94 L C 2.542 179.480 176.870 0.113 0.000 1.083 94 L CA 1.083 55.987 54.840 0.107 0.000 0.752 94 L CB -0.435 41.699 42.059 0.124 0.000 0.899 94 L HN 0.333 nan 8.230 nan 0.000 0.433 95 L N -0.262 121.020 121.223 0.098 0.000 2.046 95 L HA -0.232 4.109 4.340 0.001 0.000 0.208 95 L C 2.790 179.700 176.870 0.067 0.000 1.077 95 L CA 1.401 56.276 54.840 0.059 0.000 0.747 95 L CB -0.331 41.745 42.059 0.027 0.000 0.896 95 L HN 0.276 nan 8.230 nan 0.000 0.432 96 A N 0.125 123.032 122.820 0.146 0.000 1.883 96 A HA -0.219 4.102 4.320 0.001 0.000 0.217 96 A C 2.116 179.901 177.584 0.337 0.000 1.186 96 A CA 1.608 53.821 52.037 0.294 0.000 0.624 96 A CB -0.732 18.531 19.000 0.439 0.000 0.822 96 A HN 0.471 nan 8.150 nan 0.000 0.444 97 L N -0.827 120.555 121.223 0.266 0.000 2.046 97 L HA -0.201 4.140 4.340 0.001 0.000 0.208 97 L C 3.037 179.878 176.870 -0.048 0.000 1.077 97 L CA 1.200 56.164 54.840 0.206 0.000 0.747 97 L CB -0.672 41.564 42.059 0.294 0.000 0.896 97 L HN 0.423 nan 8.230 nan 0.000 0.432 98 A N 0.125 122.915 122.820 -0.050 0.000 1.929 98 A HA -0.083 4.238 4.320 0.001 0.000 0.216 98 A C 2.280 179.773 177.584 -0.153 0.000 1.176 98 A CA 1.141 53.071 52.037 -0.178 0.000 0.628 98 A CB -0.591 18.396 19.000 -0.023 0.000 0.816 98 A HN 0.345 nan 8.150 nan 0.000 0.444 99 L N -1.002 120.191 121.223 -0.049 0.000 2.093 99 L HA -0.163 4.178 4.340 0.001 0.000 0.208 99 L C 2.462 179.368 176.870 0.060 0.000 1.085 99 L CA 0.524 55.341 54.840 -0.039 0.000 0.755 99 L CB -0.566 41.386 42.059 -0.179 0.000 0.904 99 L HN 0.318 nan 8.230 nan 0.000 0.435 100 L N 0.298 121.609 121.223 0.147 0.000 1.976 100 L HA -0.223 4.117 4.340 0.001 0.000 0.223 100 L C 2.373 179.152 176.870 -0.152 0.000 1.081 100 L CA 2.302 57.169 54.840 0.045 0.000 0.784 100 L CB -0.681 41.371 42.059 -0.011 0.000 0.896 100 L HN 0.265 nan 8.230 nan 0.000 0.438 101 V N -3.358 116.328 119.914 -0.379 0.000 3.646 101 V HA 0.175 4.296 4.120 0.001 0.000 0.277 101 V C 0.800 176.704 176.094 -0.316 0.000 1.274 101 V CA 0.605 62.614 62.300 -0.485 0.000 1.164 101 V CB -0.733 30.507 31.823 -0.971 0.000 0.926 101 V HN 0.631 nan 8.190 nan 0.000 0.442 102 D N 0.626 120.901 120.400 -0.207 0.000 2.723 102 D HA -0.182 4.459 4.640 0.001 0.000 0.236 102 D C 0.384 176.606 176.300 -0.129 0.000 1.138 102 D CA 0.850 54.774 54.000 -0.127 0.000 0.676 102 D CB -1.150 39.598 40.800 -0.086 0.000 1.069 102 D HN 1.181 nan 8.370 nan 0.000 0.430 103 A N 0.873 123.589 122.820 -0.173 0.000 2.520 103 A HA 0.258 4.579 4.320 0.001 0.000 0.235 103 A C 0.569 178.150 177.584 -0.006 0.000 1.065 103 A CA 0.234 52.221 52.037 -0.083 0.000 0.764 103 A CB 0.376 19.351 19.000 -0.041 0.000 1.002 103 A HN 0.317 nan 8.150 nan 0.000 0.502 104 D N 0.938 121.361 120.400 0.038 0.000 2.423 104 D HA 0.038 4.679 4.640 0.001 0.000 0.238 104 D C 1.251 177.577 176.300 0.044 0.000 1.142 104 D CA 0.370 54.392 54.000 0.037 0.000 0.884 104 D CB 0.662 41.490 40.800 0.048 0.000 1.199 104 D HN 0.663 nan 8.370 nan 0.000 0.438 105 Q N 1.067 120.885 119.800 0.031 0.000 2.124 105 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 105 Q C 2.023 178.051 176.000 0.047 0.000 0.977 105 Q CA 1.469 57.292 55.803 0.033 0.000 0.850 105 Q CB -0.115 28.637 28.738 0.022 0.000 0.901 105 Q HN 0.711 nan 8.270 nan 0.000 0.429 106 G N -0.400 108.429 108.800 0.049 0.000 2.440 106 G HA2 -0.270 3.690 3.960 0.001 0.000 0.218 106 G HA3 -0.270 3.690 3.960 0.001 0.000 0.218 106 G C 1.340 176.286 174.900 0.077 0.000 1.154 106 G CA 1.378 46.512 45.100 0.057 0.000 0.767 106 G HN 0.300 nan 8.290 nan 0.000 0.552 107 T N 1.370 115.977 114.554 0.089 0.000 2.777 107 T HA -0.037 4.313 4.350 0.001 0.000 0.266 107 T C 2.395 177.170 174.700 0.125 0.000 1.040 107 T CA 1.001 63.169 62.100 0.114 0.000 1.141 107 T CB -0.148 68.810 68.868 0.150 0.000 0.868 107 T HN 0.282 nan 8.240 nan 0.000 0.444 108 I N 0.819 121.454 120.570 0.109 0.000 2.226 108 I HA -0.142 4.029 4.170 0.001 0.000 0.245 108 I C 2.348 178.520 176.117 0.092 0.000 1.100 108 I CA 0.851 62.210 61.300 0.100 0.000 1.374 108 I CB -0.440 37.600 38.000 0.066 0.000 1.057 108 I HN 0.167 nan 8.210 nan 0.000 0.413 109 L N 1.388 122.657 121.223 0.078 0.000 2.042 109 L HA -0.159 4.181 4.340 0.001 0.000 0.210 109 L C 2.541 179.463 176.870 0.085 0.000 1.076 109 L CA 2.118 56.999 54.840 0.069 0.000 0.749 109 L CB -0.822 41.269 42.059 0.053 0.000 0.893 109 L HN 0.191 nan 8.230 nan 0.000 0.432 110 A N -0.578 122.309 122.820 0.112 0.000 1.902 110 A HA -0.150 4.171 4.320 0.001 0.000 0.217 110 A C 2.261 179.967 177.584 0.203 0.000 1.181 110 A CA 1.952 54.084 52.037 0.158 0.000 0.623 110 A CB -0.833 18.304 19.000 0.228 0.000 0.818 110 A HN 0.504 nan 8.150 nan 0.000 0.443 111 L N -0.593 120.740 121.223 0.183 0.000 2.005 111 L HA -0.159 4.182 4.340 0.001 0.000 0.207 111 L C 2.560 179.518 176.870 0.146 0.000 1.072 111 L CA 1.234 56.180 54.840 0.176 0.000 0.744 111 L CB -0.632 41.512 42.059 0.141 0.000 0.895 111 L HN 0.243 nan 8.230 nan 0.000 0.433 112 V N 0.224 120.207 119.914 0.115 0.000 2.332 112 V HA -0.247 3.874 4.120 0.001 0.000 0.248 112 V C 2.595 178.733 176.094 0.073 0.000 1.055 112 V CA 2.063 64.418 62.300 0.092 0.000 1.038 112 V CB -1.430 30.438 31.823 0.075 0.000 0.651 112 V HN 0.597 nan 8.190 nan 0.000 0.450 113 G N -0.422 108.418 108.800 0.067 0.000 2.421 113 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 113 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 113 G C 1.779 176.697 174.900 0.030 0.000 1.171 113 G CA 1.007 46.129 45.100 0.036 0.000 0.775 113 G HN 0.617 nan 8.290 nan 0.000 0.543 114 A N 0.613 123.469 122.820 0.060 0.000 1.940 114 A HA -0.106 4.214 4.320 0.001 0.000 0.219 114 A C 2.107 179.738 177.584 0.080 0.000 1.176 114 A CA 2.118 54.193 52.037 0.063 0.000 0.631 114 A CB -0.492 18.624 19.000 0.194 0.000 0.814 114 A HN 0.388 nan 8.150 nan 0.000 0.446 115 D N -0.379 120.082 120.400 0.102 0.000 2.097 115 D HA -0.091 4.549 4.640 0.001 0.000 0.197 115 D C 2.110 178.432 176.300 0.038 0.000 0.984 115 D CA 1.549 55.605 54.000 0.094 0.000 0.826 115 D CB -0.392 40.484 40.800 0.127 0.000 0.973 115 D HN 0.339 nan 8.370 nan 0.000 0.460 116 G N 1.064 109.876 108.800 0.020 0.000 2.442 116 G HA2 -0.206 3.755 3.960 0.001 0.000 0.219 116 G HA3 -0.206 3.755 3.960 0.001 0.000 0.219 116 G C 1.994 176.883 174.900 -0.018 0.000 1.141 116 G CA 0.488 45.579 45.100 -0.015 0.000 0.763 116 G HN 0.343 nan 8.290 nan 0.000 0.554 117 I N 0.238 120.804 120.570 -0.008 0.000 2.226 117 I HA -0.185 3.986 4.170 0.001 0.000 0.245 117 I C 2.771 178.882 176.117 -0.011 0.000 1.100 117 I CA 1.303 62.595 61.300 -0.013 0.000 1.374 117 I CB -0.217 37.773 38.000 -0.015 0.000 1.057 117 I HN 0.248 nan 8.210 nan 0.000 0.413 118 M N 0.837 120.436 119.600 -0.002 0.000 2.082 118 M HA -0.266 4.215 4.480 0.001 0.000 0.258 118 M C 2.212 178.505 176.300 -0.012 0.000 1.071 118 M CA 2.155 57.445 55.300 -0.016 0.000 1.103 118 M CB -0.021 32.579 32.600 0.000 0.000 1.307 118 M HN 0.081 nan 8.290 nan 0.000 0.409 119 I N 0.228 120.807 120.570 0.014 0.000 2.353 119 I HA -0.097 4.074 4.170 0.001 0.000 0.248 119 I C 2.696 178.834 176.117 0.034 0.000 1.119 119 I CA 1.492 62.848 61.300 0.094 0.000 1.417 119 I CB -2.392 35.681 38.000 0.121 0.000 1.078 119 I HN 0.455 nan 8.210 nan 0.000 0.421 120 G N 1.036 109.813 108.800 -0.037 0.000 2.422 120 G HA2 -0.254 3.706 3.960 0.001 0.000 0.218 120 G HA3 -0.254 3.706 3.960 0.001 0.000 0.218 120 G C 1.690 176.481 174.900 -0.182 0.000 1.146 120 G CA 1.590 46.624 45.100 -0.110 0.000 0.769 120 G HN 0.482 nan 8.290 nan 0.000 0.547 121 T N -1.146 113.336 114.554 -0.119 0.000 2.904 121 T HA 0.095 4.445 4.350 0.001 0.000 0.267 121 T C 2.458 177.063 174.700 -0.158 0.000 1.059 121 T CA 1.381 63.407 62.100 -0.123 0.000 1.137 121 T CB -0.488 68.459 68.868 0.132 0.000 0.879 121 T HN 0.216 nan 8.240 nan 0.000 0.467 122 G N 1.645 110.369 108.800 -0.127 0.000 2.422 122 G HA2 -0.094 3.867 3.960 0.001 0.000 0.218 122 G HA3 -0.094 3.867 3.960 0.001 0.000 0.218 122 G C 1.447 176.166 174.900 -0.302 0.000 1.146 122 G CA 0.950 45.960 45.100 -0.149 0.000 0.769 122 G HN 0.482 nan 8.290 nan 0.000 0.547 123 L N 0.775 121.680 121.223 -0.530 0.000 2.027 123 L HA 0.023 4.364 4.340 0.001 0.000 0.206 123 L C 2.852 179.424 176.870 -0.496 0.000 1.074 123 L CA 1.469 55.802 54.840 -0.846 0.000 0.745 123 L CB -0.546 41.166 42.059 -0.579 0.000 0.898 123 L HN 0.061 nan 8.230 nan 0.000 0.433 124 V N 0.364 119.981 119.914 -0.495 0.000 2.343 124 V HA -0.212 3.909 4.120 0.001 0.000 0.247 124 V C 2.634 178.422 176.094 -0.510 0.000 1.051 124 V CA 1.810 63.738 62.300 -0.619 0.000 1.036 124 V CB -1.610 29.553 31.823 -1.100 0.000 0.654 124 V HN 0.654 nan 8.190 nan 0.000 0.451 125 G N -0.483 108.115 108.800 -0.337 0.000 2.432 125 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 125 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 125 G C 1.738 176.750 174.900 0.187 0.000 1.135 125 G CA 0.983 46.120 45.100 0.062 0.000 0.767 125 G HN 0.613 nan 8.290 nan 0.000 0.550 126 A N 0.311 123.240 122.820 0.182 0.000 1.972 126 A HA 0.175 4.495 4.320 0.001 0.000 0.219 126 A C 2.222 179.856 177.584 0.084 0.000 1.169 126 A CA 1.019 53.204 52.037 0.246 0.000 0.635 126 A CB -0.222 18.874 19.000 0.159 0.000 0.810 126 A HN 0.369 nan 8.150 nan 0.000 0.446 127 L N -0.481 120.729 121.223 -0.022 0.000 2.607 127 L HA 0.080 4.421 4.340 0.001 0.000 0.228 127 L C 0.232 177.104 176.870 0.003 0.000 1.123 127 L CA -0.217 54.616 54.840 -0.012 0.000 0.890 127 L CB -0.104 41.900 42.059 -0.092 0.000 1.103 127 L HN 0.083 nan 8.230 nan 0.000 0.468 128 T N 0.683 115.230 114.554 -0.010 0.000 2.888 128 T HA 0.036 4.386 4.350 0.001 0.000 0.301 128 T C 1.181 175.927 174.700 0.076 0.000 1.001 128 T CA 0.158 62.286 62.100 0.047 0.000 1.147 128 T CB 1.044 69.988 68.868 0.126 0.000 0.931 128 T HN 0.182 nan 8.240 nan 0.000 0.541 129 K N 1.697 122.177 120.400 0.134 0.000 2.400 129 K HA 0.119 4.440 4.320 0.001 0.000 0.194 129 K C 0.217 176.926 176.600 0.182 0.000 1.033 129 K CA 0.227 56.627 56.287 0.189 0.000 1.021 129 K CB 0.484 33.077 32.500 0.154 0.000 0.808 129 K HN 0.317 nan 8.250 nan 0.000 0.505 130 V N 2.330 122.334 119.914 0.150 0.000 2.348 130 V HA -0.015 4.105 4.120 0.001 0.000 0.270 130 V C 0.704 176.821 176.094 0.038 0.000 1.037 130 V CA -0.393 61.949 62.300 0.071 0.000 0.872 130 V CB 0.453 32.245 31.823 -0.052 0.000 1.002 130 V HN 0.195 nan 8.190 nan 0.000 0.464 131 Y N 4.718 124.991 120.300 -0.045 0.000 2.030 131 Y HA -0.346 4.205 4.550 0.001 0.000 0.272 131 Y C 2.570 178.489 175.900 0.031 0.000 1.185 131 Y CA 2.546 60.617 58.100 -0.049 0.000 1.120 131 Y CB -0.239 38.283 38.460 0.104 0.000 0.955 131 Y HN 0.659 nan 8.280 nan 0.000 0.495 132 S N -0.905 114.808 115.700 0.022 0.000 2.382 132 S HA -0.223 4.247 4.470 0.001 0.000 0.228 132 S C 1.737 176.416 174.600 0.131 0.000 1.027 132 S CA 1.423 59.664 58.200 0.068 0.000 0.991 132 S CB -0.854 62.331 63.200 -0.024 0.000 0.823 132 S HN 0.499 nan 8.310 nan 0.000 0.469 133 Y N 2.250 122.583 120.300 0.055 0.000 2.421 133 Y HA 0.059 4.610 4.550 0.001 0.000 0.292 133 Y C 2.333 178.265 175.900 0.053 0.000 1.136 133 Y CA -0.164 57.956 58.100 0.034 0.000 1.255 133 Y CB -0.737 37.779 38.460 0.093 0.000 0.991 133 Y HN 0.220 nan 8.280 nan 0.000 0.552 134 R N -0.864 119.660 120.500 0.039 0.000 2.105 134 R HA -0.186 4.154 4.340 0.001 0.000 0.239 134 R C 1.817 178.077 176.300 -0.067 0.000 1.135 134 R CA 1.881 57.934 56.100 -0.077 0.000 0.967 134 R CB -0.734 29.250 30.300 -0.527 0.000 0.861 134 R HN 0.263 nan 8.270 nan 0.000 0.442 135 F N -0.033 119.989 119.950 0.120 0.000 2.407 135 F HA -0.076 4.452 4.527 0.001 0.000 0.299 135 F C 2.275 178.185 175.800 0.183 0.000 1.097 135 F CA 0.484 58.569 58.000 0.142 0.000 1.422 135 F CB -0.456 38.525 39.000 -0.033 0.000 1.067 135 F HN -0.227 nan 8.300 nan 0.000 0.539 136 V N -1.151 118.879 119.914 0.194 0.000 2.343 136 V HA -0.297 3.824 4.120 0.001 0.000 0.247 136 V C 2.032 178.062 176.094 -0.106 0.000 1.051 136 V CA 1.669 63.950 62.300 -0.031 0.000 1.036 136 V CB -0.855 30.816 31.823 -0.254 0.000 0.654 136 V HN 0.410 nan 8.190 nan 0.000 0.451 137 W N -1.250 120.086 121.300 0.060 0.000 2.381 137 W HA -0.158 4.503 4.660 0.002 0.000 0.301 137 W C 2.459 178.938 176.519 -0.068 0.000 1.205 137 W CA 0.951 58.280 57.345 -0.027 0.000 1.285 137 W CB -0.601 28.828 29.460 -0.052 0.000 1.133 137 W HN 0.319 nan 8.180 nan 0.000 0.521 138 W N 1.356 122.630 121.300 -0.043 0.000 2.318 138 W HA -0.335 4.325 4.660 0.001 0.000 0.313 138 W C 2.395 178.871 176.519 -0.072 0.000 1.221 138 W CA 3.258 60.467 57.345 -0.226 0.000 1.266 138 W CB -0.669 28.661 29.460 -0.217 0.000 1.150 138 W HN -0.122 nan 8.180 nan 0.000 0.496 139 A N 0.042 122.975 122.820 0.188 0.000 1.902 139 A HA -0.174 4.146 4.320 0.001 0.000 0.217 139 A C 1.930 179.421 177.584 -0.155 0.000 1.181 139 A CA 2.036 54.057 52.037 -0.027 0.000 0.623 139 A CB -0.988 18.105 19.000 0.156 0.000 0.818 139 A HN 0.389 nan 8.150 nan 0.000 0.443 140 I N -0.800 119.718 120.570 -0.087 0.000 2.252 140 I HA -0.192 3.978 4.170 0.001 0.000 0.245 140 I C 2.789 178.848 176.117 -0.098 0.000 1.102 140 I CA 1.389 62.642 61.300 -0.077 0.000 1.385 140 I CB -0.231 37.751 38.000 -0.031 0.000 1.064 140 I HN 0.363 nan 8.210 nan 0.000 0.414 141 S N 0.098 115.722 115.700 -0.127 0.000 2.359 141 S HA -0.234 4.236 4.470 0.001 0.000 0.224 141 S C 2.166 176.618 174.600 -0.247 0.000 1.035 141 S CA 2.417 60.511 58.200 -0.175 0.000 1.018 141 S CB -0.427 62.634 63.200 -0.232 0.000 0.876 141 S HN 0.461 nan 8.310 nan 0.000 0.448 142 T N 2.061 116.348 114.554 -0.446 0.000 2.720 142 T HA -0.045 4.306 4.350 0.001 0.000 0.268 142 T C 2.049 176.628 174.700 -0.202 0.000 1.037 142 T CA 1.401 63.241 62.100 -0.433 0.000 1.144 142 T CB -0.757 67.643 68.868 -0.779 0.000 0.864 142 T HN 0.549 nan 8.240 nan 0.000 0.444 143 A N 1.325 124.048 122.820 -0.162 0.000 1.933 143 A HA 0.138 4.458 4.320 0.001 0.000 0.218 143 A C 2.619 180.200 177.584 -0.005 0.000 1.175 143 A CA 1.810 53.807 52.037 -0.066 0.000 0.628 143 A CB -0.988 17.974 19.000 -0.063 0.000 0.814 143 A HN 0.520 nan 8.150 nan 0.000 0.444 144 A N -0.758 122.049 122.820 -0.023 0.000 1.930 144 A HA -0.078 4.243 4.320 0.001 0.000 0.217 144 A C 2.241 179.892 177.584 0.112 0.000 1.175 144 A CA 1.697 53.759 52.037 0.042 0.000 0.627 144 A CB -0.502 18.503 19.000 0.008 0.000 0.815 144 A HN 0.599 nan 8.150 nan 0.000 0.443 145 M N -0.350 119.280 119.600 0.050 0.000 2.117 145 M HA -0.111 4.370 4.480 0.001 0.000 0.262 145 M C 1.847 178.216 176.300 0.115 0.000 1.065 145 M CA 1.627 56.985 55.300 0.096 0.000 1.114 145 M CB -0.321 32.314 32.600 0.058 0.000 1.361 145 M HN 0.424 nan 8.290 nan 0.000 0.408 146 L N -0.932 120.346 121.223 0.092 0.000 2.083 146 L HA -0.241 4.100 4.340 0.001 0.000 0.209 146 L C 2.532 179.503 176.870 0.168 0.000 1.083 146 L CA 1.423 56.334 54.840 0.119 0.000 0.752 146 L CB -1.184 40.924 42.059 0.081 0.000 0.899 146 L HN 0.340 nan 8.230 nan 0.000 0.433 147 Y N 1.056 121.393 120.300 0.061 0.000 2.081 147 Y HA -0.310 4.240 4.550 0.001 0.000 0.280 147 Y C 2.387 178.369 175.900 0.136 0.000 1.163 147 Y CA 1.752 59.904 58.100 0.086 0.000 1.135 147 Y CB -0.255 38.225 38.460 0.033 0.000 0.970 147 Y HN 0.000 nan 8.280 nan 0.000 0.498 148 I N -0.286 120.342 120.570 0.097 0.000 2.179 148 I HA -0.354 3.816 4.170 0.001 0.000 0.242 148 I C 2.383 178.436 176.117 -0.107 0.000 1.088 148 I CA 1.448 62.733 61.300 -0.026 0.000 1.357 148 I CB -0.542 37.505 38.000 0.077 0.000 1.051 148 I HN 0.245 nan 8.210 nan 0.000 0.409 149 L N -0.568 120.641 121.223 -0.024 0.000 2.079 149 L HA -0.269 4.072 4.340 0.001 0.000 0.210 149 L C 2.715 179.626 176.870 0.069 0.000 1.081 149 L CA 1.578 56.404 54.840 -0.025 0.000 0.752 149 L CB -0.964 41.151 42.059 0.093 0.000 0.896 149 L HN 0.295 nan 8.230 nan 0.000 0.433 150 Y N 0.726 121.021 120.300 -0.007 0.000 2.097 150 Y HA -0.245 4.305 4.550 0.001 0.000 0.282 150 Y C 2.465 178.324 175.900 -0.068 0.000 1.152 150 Y CA 1.797 59.935 58.100 0.063 0.000 1.136 150 Y CB -0.368 38.083 38.460 -0.016 0.000 0.975 150 Y HN -0.181 nan 8.280 nan 0.000 0.498 151 V N 0.643 120.359 119.914 -0.330 0.000 2.427 151 V HA -0.312 3.809 4.120 0.001 0.000 0.248 151 V C 2.465 178.116 176.094 -0.739 0.000 1.051 151 V CA 1.885 63.847 62.300 -0.563 0.000 1.048 151 V CB -0.734 30.768 31.823 -0.535 0.000 0.666 151 V HN 0.467 nan 8.190 nan 0.000 0.456 152 L N -1.613 119.325 121.223 -0.474 0.000 2.046 152 L HA -0.176 4.164 4.340 0.001 0.000 0.208 152 L C 2.407 179.124 176.870 -0.255 0.000 1.077 152 L CA 1.708 56.367 54.840 -0.301 0.000 0.747 152 L CB -0.593 41.327 42.059 -0.231 0.000 0.896 152 L HN 0.261 nan 8.230 nan 0.000 0.432 153 F N -1.066 118.664 119.950 -0.366 0.000 2.187 153 F HA -0.077 4.451 4.527 0.001 0.000 0.295 153 F C 1.865 177.187 175.800 -0.796 0.000 1.091 153 F CA 1.266 58.919 58.000 -0.579 0.000 1.308 153 F CB -0.202 38.321 39.000 -0.794 0.000 1.030 153 F HN -0.097 nan 8.300 nan 0.000 0.487 154 F N -1.620 118.120 119.950 -0.349 0.000 2.682 154 F HA 0.330 4.857 4.527 0.001 0.000 0.308 154 F C 2.080 177.627 175.800 -0.422 0.000 1.093 154 F CA 0.145 57.890 58.000 -0.425 0.000 1.244 154 F CB -0.354 38.196 39.000 -0.750 0.000 1.052 154 F HN -0.114 nan 8.300 nan 0.000 0.573 155 G N -0.736 107.795 108.800 -0.448 0.000 2.887 155 G HA2 0.133 4.094 3.960 0.001 0.000 0.211 155 G HA3 0.133 4.094 3.960 0.001 0.000 0.211 155 G C 0.210 174.951 174.900 -0.264 0.000 1.152 155 G CA 0.376 45.210 45.100 -0.444 0.000 0.769 155 G HN 0.026 nan 8.290 nan 0.000 0.541 163 M N 1.576 121.161 119.600 -0.026 0.000 2.288 163 M HA 0.565 5.045 4.480 0.001 0.000 0.334 163 M C -0.114 176.172 176.300 -0.024 0.000 1.150 163 M CA -0.175 55.103 55.300 -0.037 0.000 1.118 163 M CB 0.420 32.979 32.600 -0.069 0.000 1.501 163 M HN 0.075 nan 8.290 nan 0.000 0.462 164 R N 2.262 122.749 120.500 -0.022 0.000 2.585 164 R HA 0.156 4.497 4.340 0.001 0.000 0.275 164 R C -1.865 174.427 176.300 -0.013 0.000 1.018 164 R CA -1.250 54.842 56.100 -0.013 0.000 1.072 164 R CB -0.391 29.904 30.300 -0.009 0.000 0.953 164 R HN 0.496 nan 8.270 nan 0.000 0.419 165 P HA -0.233 nan 4.420 nan 0.000 0.218 165 P C 0.350 177.645 177.300 -0.009 0.000 1.146 165 P CA 1.512 64.609 63.100 -0.005 0.000 0.813 165 P CB 0.156 31.853 31.700 -0.004 0.000 0.778 166 E N -0.326 119.866 120.200 -0.014 0.000 2.072 166 E HA -0.087 4.263 4.350 0.001 0.000 0.191 166 E C 2.071 178.653 176.600 -0.030 0.000 0.985 166 E CA 0.854 57.242 56.400 -0.022 0.000 0.801 166 E CB -1.091 28.598 29.700 -0.019 0.000 0.750 166 E HN 0.042 nan 8.360 nan 0.000 0.452 167 V N 1.995 121.892 119.914 -0.029 0.000 2.237 167 V HA -0.307 3.814 4.120 0.001 0.000 0.245 167 V C 2.535 178.629 176.094 0.001 0.000 1.046 167 V CA 2.027 64.304 62.300 -0.039 0.000 1.007 167 V CB -0.960 30.830 31.823 -0.055 0.000 0.638 167 V HN 0.420 nan 8.190 nan 0.000 0.445 168 A N -0.668 122.159 122.820 0.011 0.000 1.883 168 A HA -0.280 4.041 4.320 0.001 0.000 0.217 168 A C 2.559 180.189 177.584 0.077 0.000 1.186 168 A CA 2.500 54.579 52.037 0.070 0.000 0.624 168 A CB -1.027 18.000 19.000 0.045 0.000 0.822 168 A HN 0.467 nan 8.150 nan 0.000 0.444 169 S N -1.008 114.704 115.700 0.020 0.000 2.365 169 S HA -0.170 4.301 4.470 0.001 0.000 0.225 169 S C 2.060 176.641 174.600 -0.032 0.000 1.039 169 S CA 2.327 60.522 58.200 -0.008 0.000 1.033 169 S CB -0.594 62.594 63.200 -0.019 0.000 0.887 169 S HN 0.691 nan 8.310 nan 0.000 0.447 170 T N 1.171 115.702 114.554 -0.038 0.000 2.821 170 T HA -0.018 4.333 4.350 0.001 0.000 0.267 170 T C 1.372 176.028 174.700 -0.074 0.000 1.046 170 T CA 1.183 63.233 62.100 -0.084 0.000 1.139 170 T CB -0.457 68.339 68.868 -0.119 0.000 0.871 170 T HN 0.494 nan 8.240 nan 0.000 0.454 171 F N 2.389 122.252 119.950 -0.145 0.000 2.102 171 F HA -0.014 4.513 4.527 0.001 0.000 0.298 171 F C 2.124 177.848 175.800 -0.126 0.000 1.105 171 F CA 1.155 59.068 58.000 -0.146 0.000 1.239 171 F CB -0.306 38.609 39.000 -0.142 0.000 0.991 171 F HN -0.059 nan 8.300 nan 0.000 0.474 172 K N -0.017 120.233 120.400 -0.249 0.000 2.044 172 K HA -0.187 4.134 4.320 0.001 0.000 0.210 172 K C 2.012 178.422 176.600 -0.318 0.000 1.049 172 K CA 1.978 58.077 56.287 -0.315 0.000 0.927 172 K CB -0.700 31.738 32.500 -0.102 0.000 0.713 172 K HN 0.220 nan 8.250 nan 0.000 0.443 173 V N 1.921 121.701 119.914 -0.223 0.000 2.237 173 V HA -0.263 3.857 4.120 0.001 0.000 0.245 173 V C 2.328 178.279 176.094 -0.238 0.000 1.046 173 V CA 1.719 63.906 62.300 -0.188 0.000 1.007 173 V CB -0.507 31.228 31.823 -0.147 0.000 0.638 173 V HN 0.293 nan 8.190 nan 0.000 0.445 174 L N -0.239 120.805 121.223 -0.298 0.000 2.079 174 L HA -0.211 4.129 4.340 0.001 0.000 0.210 174 L C 2.785 179.482 176.870 -0.287 0.000 1.081 174 L CA 1.993 56.646 54.840 -0.312 0.000 0.752 174 L CB -0.611 41.214 42.059 -0.391 0.000 0.896 174 L HN 0.332 nan 8.230 nan 0.000 0.433 175 R N 0.237 120.391 120.500 -0.578 0.000 2.115 175 R HA -0.143 4.198 4.340 0.001 0.000 0.230 175 R C 1.921 177.929 176.300 -0.487 0.000 1.111 175 R CA 1.393 57.075 56.100 -0.697 0.000 0.976 175 R CB -0.055 29.507 30.300 -1.231 0.000 0.870 175 R HN 0.402 nan 8.270 nan 0.000 0.445 176 N N 0.226 118.727 118.700 -0.332 0.000 2.270 176 N HA -0.103 4.637 4.740 0.001 0.000 0.181 176 N C 1.753 177.206 175.510 -0.095 0.000 1.016 176 N CA 0.994 53.944 53.050 -0.167 0.000 0.870 176 N CB -0.165 38.267 38.487 -0.091 0.000 0.979 176 N HN 0.041 nan 8.380 nan 0.000 0.431 177 V N 1.080 120.947 119.914 -0.079 0.000 2.343 177 V HA -0.201 3.919 4.120 0.001 0.000 0.247 177 V C 2.155 178.287 176.094 0.063 0.000 1.051 177 V CA 1.729 64.046 62.300 0.028 0.000 1.036 177 V CB -0.821 31.053 31.823 0.086 0.000 0.654 177 V HN 0.340 nan 8.190 nan 0.000 0.451 178 T N -0.151 114.375 114.554 -0.046 0.000 2.701 178 T HA -0.162 4.188 4.350 0.001 0.000 0.263 178 T C 1.974 176.536 174.700 -0.230 0.000 1.040 178 T CA 1.703 63.655 62.100 -0.246 0.000 1.147 178 T CB -0.277 68.260 68.868 -0.552 0.000 0.865 178 T HN 0.254 nan 8.240 nan 0.000 0.426 179 V N 1.314 121.089 119.914 -0.231 0.000 2.282 179 V HA -0.177 3.944 4.120 0.001 0.000 0.249 179 V C 2.644 178.784 176.094 0.077 0.000 1.057 179 V CA 1.521 63.771 62.300 -0.082 0.000 1.032 179 V CB -0.731 31.057 31.823 -0.058 0.000 0.645 179 V HN 0.307 nan 8.190 nan 0.000 0.447 180 V N -0.556 119.404 119.914 0.077 0.000 2.270 180 V HA -0.210 3.911 4.120 0.001 0.000 0.245 180 V C 2.225 178.418 176.094 0.165 0.000 1.043 180 V CA 2.002 64.369 62.300 0.111 0.000 1.014 180 V CB -0.444 31.426 31.823 0.079 0.000 0.645 180 V HN 0.424 nan 8.190 nan 0.000 0.447 181 L N -1.859 119.498 121.223 0.224 0.000 2.072 181 L HA -0.131 4.210 4.340 0.001 0.000 0.205 181 L C 2.450 179.605 176.870 0.476 0.000 1.079 181 L CA 1.515 56.534 54.840 0.298 0.000 0.752 181 L CB -0.564 41.703 42.059 0.346 0.000 0.906 181 L HN 0.379 nan 8.230 nan 0.000 0.436 182 W N 0.107 121.512 121.300 0.174 0.000 2.388 182 W HA -0.100 4.561 4.660 0.001 0.000 0.294 182 W C 2.834 179.480 176.519 0.213 0.000 1.212 182 W CA 0.814 58.284 57.345 0.208 0.000 1.271 182 W CB -1.236 28.223 29.460 -0.003 0.000 1.126 182 W HN 0.012 nan 8.180 nan 0.000 0.535 183 S N 0.217 116.135 115.700 0.363 0.000 2.440 183 S HA -0.138 4.333 4.470 0.001 0.000 0.238 183 S C 1.971 176.706 174.600 0.226 0.000 1.010 183 S CA 1.277 59.626 58.200 0.247 0.000 0.972 183 S CB -0.603 62.708 63.200 0.184 0.000 0.774 183 S HN 0.262 nan 8.310 nan 0.000 0.501 184 A N 0.052 122.992 122.820 0.200 0.000 2.016 184 A HA 0.059 4.380 4.320 0.001 0.000 0.217 184 A C 1.694 179.341 177.584 0.105 0.000 1.162 184 A CA 0.668 52.760 52.037 0.093 0.000 0.662 184 A CB -0.650 18.333 19.000 -0.028 0.000 0.812 184 A HN 0.504 nan 8.150 nan 0.000 0.450 185 Y N 0.823 121.211 120.300 0.147 0.000 2.097 185 Y HA -0.146 4.404 4.550 0.001 0.000 0.282 185 Y C -0.017 176.098 175.900 0.358 0.000 1.152 185 Y CA 2.302 60.551 58.100 0.248 0.000 1.136 185 Y CB -1.280 37.173 38.460 -0.012 0.000 0.975 185 Y HN 0.321 nan 8.280 nan 0.000 0.498 186 P HA -0.141 nan 4.420 nan 0.000 0.218 186 P C 1.673 179.403 177.300 0.717 0.000 1.148 186 P CA 1.685 65.104 63.100 0.532 0.000 0.822 186 P CB -0.082 31.758 31.700 0.233 0.000 0.784 187 V N 0.090 120.276 119.914 0.452 0.000 2.358 187 V HA -0.172 3.949 4.120 0.001 0.000 0.246 187 V C 2.818 179.072 176.094 0.266 0.000 1.047 187 V CA 1.561 64.065 62.300 0.340 0.000 1.035 187 V CB -1.269 30.674 31.823 0.200 0.000 0.658 187 V HN -0.061 nan 8.190 nan 0.000 0.452 188 V N -1.082 118.939 119.914 0.178 0.000 2.287 188 V HA -0.311 3.809 4.120 0.001 0.000 0.248 188 V C 2.038 178.267 176.094 0.224 0.000 1.053 188 V CA 2.469 64.767 62.300 -0.002 0.000 1.027 188 V CB -0.780 30.746 31.823 -0.495 0.000 0.646 188 V HN 0.756 nan 8.190 nan 0.000 0.447 189 W N 0.112 121.619 121.300 0.345 0.000 2.335 189 W HA -0.243 4.418 4.660 0.001 0.000 0.311 189 W C 2.274 178.961 176.519 0.280 0.000 1.213 189 W CA 1.841 59.465 57.345 0.466 0.000 1.274 189 W CB -0.222 29.628 29.460 0.650 0.000 1.148 189 W HN 0.194 nan 8.180 nan 0.000 0.498 190 L N 1.403 123.023 121.223 0.662 0.000 2.017 190 L HA -0.191 4.149 4.340 0.001 0.000 0.208 190 L C 2.358 179.326 176.870 0.163 0.000 1.073 190 L CA 2.461 57.471 54.840 0.283 0.000 0.745 190 L CB -1.042 41.023 42.059 0.011 0.000 0.894 190 L HN 0.309 nan 8.230 nan 0.000 0.432 191 I N -3.490 117.163 120.570 0.137 0.000 2.876 191 I HA 0.231 4.402 4.170 0.001 0.000 0.264 191 I C 1.400 177.552 176.117 0.058 0.000 1.204 191 I CA 0.467 61.812 61.300 0.074 0.000 1.485 191 I CB -1.222 36.804 38.000 0.043 0.000 1.103 191 I HN 0.177 nan 8.210 nan 0.000 0.446 192 G N 1.399 110.231 108.800 0.053 0.000 2.516 192 G HA2 0.161 4.122 3.960 0.001 0.000 0.276 192 G HA3 0.161 4.122 3.960 0.001 0.000 0.276 192 G C 1.001 175.908 174.900 0.011 0.000 1.390 192 G CA 0.329 45.443 45.100 0.024 0.000 1.050 192 G HN 0.380 nan 8.290 nan 0.000 0.519 193 S N -1.489 114.226 115.700 0.025 0.000 2.481 193 S HA -0.040 4.431 4.470 0.001 0.000 0.231 193 S C 1.665 176.280 174.600 0.025 0.000 0.996 193 S CA 1.420 59.653 58.200 0.054 0.000 0.942 193 S CB 0.000 63.248 63.200 0.079 0.000 0.768 193 S HN 0.533 nan 8.310 nan 0.000 0.520 194 E N 1.399 121.454 120.200 -0.242 0.000 2.358 194 E HA 0.237 4.588 4.350 0.001 0.000 0.195 194 E C 1.468 177.558 176.600 -0.849 0.000 1.010 194 E CA 0.791 56.816 56.400 -0.624 0.000 0.856 194 E CB -0.151 28.719 29.700 -1.383 0.000 0.795 194 E HN 0.666 nan 8.360 nan 0.000 0.504 195 G N -0.646 107.862 108.800 -0.486 0.000 3.110 195 G HA2 0.353 4.314 3.960 0.001 0.000 0.207 195 G HA3 0.353 4.314 3.960 0.001 0.000 0.207 195 G C 0.997 176.086 174.900 0.315 0.000 1.841 195 G CA 0.129 45.143 45.100 -0.144 0.000 0.751 195 G HN 0.169 nan 8.290 nan 0.000 0.771 196 A N -0.614 122.413 122.820 0.346 0.000 2.168 196 A HA 0.403 4.724 4.320 0.001 0.000 0.215 196 A C 1.961 179.691 177.584 0.244 0.000 1.152 196 A CA 1.659 53.903 52.037 0.345 0.000 0.716 196 A CB -0.867 18.229 19.000 0.160 0.000 0.794 196 A HN 2.223 nan 8.150 nan 0.000 0.465 197 G N -0.832 108.073 108.800 0.175 0.000 2.246 197 G HA2 -0.270 3.691 3.960 0.001 0.000 0.273 197 G HA3 -0.270 3.691 3.960 0.001 0.000 0.273 197 G C 0.546 175.492 174.900 0.076 0.000 1.055 197 G CA 0.576 45.747 45.100 0.118 0.000 0.851 197 G HN 0.491 nan 8.290 nan 0.000 0.500 198 I N -1.152 119.457 120.570 0.064 0.000 2.876 198 I HA 0.118 4.288 4.170 0.001 0.000 0.264 198 I C 0.986 177.118 176.117 0.024 0.000 1.204 198 I CA 0.621 61.945 61.300 0.040 0.000 1.485 198 I CB 0.352 38.372 38.000 0.034 0.000 1.103 198 I HN 0.122 nan 8.210 nan 0.000 0.446 199 V N 2.155 122.083 119.914 0.023 0.000 2.448 199 V HA 0.351 4.472 4.120 0.001 0.000 0.295 199 V C -2.252 173.853 176.094 0.019 0.000 1.025 199 V CA -1.698 60.606 62.300 0.008 0.000 0.859 199 V CB 1.646 33.460 31.823 -0.015 0.000 0.988 199 V HN -0.047 nan 8.190 nan 0.000 0.431 200 P HA 0.145 nan 4.420 nan 0.000 0.272 200 P C 0.682 178.016 177.300 0.057 0.000 1.230 200 P CA -0.433 62.692 63.100 0.041 0.000 0.788 200 P CB 0.721 32.448 31.700 0.044 0.000 0.949 201 L N 2.828 124.102 121.223 0.085 0.000 2.127 201 L HA -0.212 4.129 4.340 0.001 0.000 0.211 201 L C 1.623 178.579 176.870 0.142 0.000 1.089 201 L CA 2.160 57.076 54.840 0.127 0.000 0.757 201 L CB -1.542 40.614 42.059 0.162 0.000 0.899 201 L HN 0.486 nan 8.230 nan 0.000 0.434 202 N N -1.488 117.298 118.700 0.143 0.000 2.270 202 N HA -0.164 4.576 4.740 0.001 0.000 0.181 202 N C 1.598 177.177 175.510 0.115 0.000 1.016 202 N CA 1.226 54.403 53.050 0.210 0.000 0.870 202 N CB -0.293 38.344 38.487 0.250 0.000 0.979 202 N HN 0.241 nan 8.380 nan 0.000 0.431 203 I N 1.415 121.999 120.570 0.025 0.000 2.353 203 I HA -0.139 4.031 4.170 0.001 0.000 0.248 203 I C 2.510 178.535 176.117 -0.152 0.000 1.119 203 I CA 1.041 62.281 61.300 -0.100 0.000 1.417 203 I CB -1.370 36.586 38.000 -0.072 0.000 1.078 203 I HN 0.461 nan 8.210 nan 0.000 0.421 204 E N 1.006 121.162 120.200 -0.073 0.000 2.077 204 E HA -0.210 4.140 4.350 0.001 0.000 0.193 204 E C 1.963 178.531 176.600 -0.053 0.000 0.989 204 E CA 2.112 58.448 56.400 -0.108 0.000 0.800 204 E CB 0.097 29.798 29.700 0.002 0.000 0.746 204 E HN 0.396 nan 8.360 nan 0.000 0.452 205 T N 1.801 116.390 114.554 0.059 0.000 2.746 205 T HA -0.161 4.190 4.350 0.001 0.000 0.267 205 T C 1.805 176.523 174.700 0.029 0.000 1.039 205 T CA 1.132 63.308 62.100 0.126 0.000 1.142 205 T CB -0.337 68.610 68.868 0.132 0.000 0.866 205 T HN 0.165 nan 8.240 nan 0.000 0.444 206 L N 1.294 122.355 121.223 -0.269 0.000 2.013 206 L HA -0.055 4.285 4.340 0.001 0.000 0.212 206 L C 2.120 178.779 176.870 -0.351 0.000 1.073 206 L CA 1.697 56.149 54.840 -0.647 0.000 0.753 206 L CB -0.861 40.474 42.059 -1.207 0.000 0.890 206 L HN 0.251 nan 8.230 nan 0.000 0.432 207 L N -1.890 119.151 121.223 -0.304 0.000 2.046 207 L HA -0.203 4.137 4.340 0.001 0.000 0.208 207 L C 2.465 179.220 176.870 -0.192 0.000 1.077 207 L CA 1.141 55.807 54.840 -0.289 0.000 0.747 207 L CB -0.756 41.073 42.059 -0.383 0.000 0.896 207 L HN 0.188 nan 8.230 nan 0.000 0.432 208 F N -0.593 119.333 119.950 -0.040 0.000 2.171 208 F HA -0.242 4.286 4.527 0.001 0.000 0.300 208 F C 2.589 178.478 175.800 0.147 0.000 1.090 208 F CA 1.219 59.256 58.000 0.061 0.000 1.293 208 F CB -0.558 38.553 39.000 0.186 0.000 1.013 208 F HN 0.046 nan 8.300 nan 0.000 0.486 209 M N -0.265 119.529 119.600 0.323 0.000 2.086 209 M HA -0.181 4.299 4.480 0.001 0.000 0.261 209 M C 2.123 178.493 176.300 0.115 0.000 1.067 209 M CA 1.613 57.069 55.300 0.261 0.000 1.116 209 M CB -0.454 32.268 32.600 0.204 0.000 1.348 209 M HN 0.014 nan 8.290 nan 0.000 0.407 210 V N 1.038 120.965 119.914 0.023 0.000 2.407 210 V HA -0.289 3.832 4.120 0.001 0.000 0.248 210 V C 2.450 178.563 176.094 0.031 0.000 1.055 210 V CA 1.471 63.767 62.300 -0.007 0.000 1.049 210 V CB -0.745 31.031 31.823 -0.077 0.000 0.662 210 V HN 0.485 nan 8.190 nan 0.000 0.455 211 L N -0.490 120.749 121.223 0.026 0.000 2.056 211 L HA -0.132 4.209 4.340 0.001 0.000 0.207 211 L C 2.412 179.405 176.870 0.205 0.000 1.078 211 L CA 1.465 56.321 54.840 0.026 0.000 0.749 211 L CB -0.729 41.152 42.059 -0.296 0.000 0.901 211 L HN 0.291 nan 8.230 nan 0.000 0.433 212 D N -0.084 120.498 120.400 0.305 0.000 2.092 212 D HA -0.163 4.477 4.640 0.001 0.000 0.193 212 D C 2.330 178.761 176.300 0.219 0.000 0.994 212 D CA 1.348 55.555 54.000 0.345 0.000 0.828 212 D CB -0.291 40.790 40.800 0.469 0.000 0.963 212 D HN 0.074 nan 8.370 nan 0.000 0.450 213 V N 1.154 121.153 119.914 0.142 0.000 2.343 213 V HA -0.228 3.893 4.120 0.001 0.000 0.247 213 V C 2.458 178.638 176.094 0.143 0.000 1.051 213 V CA 1.926 64.291 62.300 0.107 0.000 1.036 213 V CB -0.605 31.246 31.823 0.046 0.000 0.654 213 V HN 0.148 nan 8.190 nan 0.000 0.451 214 S N 0.905 116.688 115.700 0.138 0.000 2.368 214 S HA -0.085 4.386 4.470 0.001 0.000 0.224 214 S C 2.185 176.920 174.600 0.225 0.000 1.029 214 S CA 1.207 59.501 58.200 0.156 0.000 0.988 214 S CB -0.527 62.746 63.200 0.122 0.000 0.838 214 S HN 0.629 nan 8.310 nan 0.000 0.462 215 A N 1.600 124.559 122.820 0.233 0.000 2.015 215 A HA -0.031 4.290 4.320 0.001 0.000 0.219 215 A C 2.052 179.760 177.584 0.207 0.000 1.163 215 A CA 1.165 53.351 52.037 0.249 0.000 0.646 215 A CB -0.185 18.945 19.000 0.215 0.000 0.806 215 A HN 0.469 nan 8.150 nan 0.000 0.448 216 K N -1.201 119.329 120.400 0.216 0.000 2.214 216 K HA 0.155 4.476 4.320 0.001 0.000 0.210 216 K C 1.861 178.647 176.600 0.309 0.000 1.036 216 K CA 0.835 57.254 56.287 0.220 0.000 0.958 216 K CB -0.288 32.334 32.500 0.203 0.000 0.973 216 K HN 0.169 nan 8.250 nan 0.000 0.466 217 V N 1.466 121.566 119.914 0.309 0.000 2.270 217 V HA -0.158 3.962 4.120 0.001 0.000 0.245 217 V C 2.401 178.704 176.094 0.349 0.000 1.043 217 V CA 2.345 64.879 62.300 0.390 0.000 1.014 217 V CB -1.064 30.892 31.823 0.222 0.000 0.645 217 V HN 0.561 nan 8.190 nan 0.000 0.447 218 G N -0.881 108.064 108.800 0.241 0.000 2.418 218 G HA2 -0.320 3.641 3.960 0.001 0.000 0.217 218 G HA3 -0.320 3.641 3.960 0.001 0.000 0.217 218 G C 1.590 176.617 174.900 0.212 0.000 1.158 218 G CA 1.013 46.228 45.100 0.191 0.000 0.771 218 G HN 0.453 nan 8.290 nan 0.000 0.545 219 F N 2.314 122.331 119.950 0.110 0.000 2.091 219 F HA -0.056 4.471 4.527 0.001 0.000 0.299 219 F C 2.572 178.395 175.800 0.039 0.000 1.103 219 F CA 1.961 60.006 58.000 0.075 0.000 1.228 219 F CB -0.377 38.685 39.000 0.103 0.000 0.984 219 F HN 0.120 nan 8.300 nan 0.000 0.477 220 G N 0.182 109.140 108.800 0.263 0.000 2.403 220 G HA2 -0.151 3.809 3.960 0.001 0.000 0.216 220 G HA3 -0.151 3.809 3.960 0.001 0.000 0.216 220 G C 1.745 176.680 174.900 0.059 0.000 1.154 220 G CA 0.829 45.925 45.100 -0.006 0.000 0.784 220 G HN 0.421 nan 8.290 nan 0.000 0.538 221 L N -0.054 121.337 121.223 0.280 0.000 2.017 221 L HA -0.073 4.268 4.340 0.001 0.000 0.208 221 L C 2.811 179.718 176.870 0.062 0.000 1.073 221 L CA 0.862 55.851 54.840 0.248 0.000 0.745 221 L CB -0.420 41.757 42.059 0.197 0.000 0.894 221 L HN 0.162 nan 8.230 nan 0.000 0.432 222 I N -0.558 119.996 120.570 -0.026 0.000 2.208 222 I HA -0.318 3.852 4.170 0.001 0.000 0.245 222 I C 2.415 178.419 176.117 -0.187 0.000 1.097 222 I CA 1.151 62.383 61.300 -0.114 0.000 1.363 222 I CB -0.361 37.532 38.000 -0.179 0.000 1.051 222 I HN 0.190 nan 8.210 nan 0.000 0.413 223 L N 0.440 121.491 121.223 -0.287 0.000 2.017 223 L HA -0.153 4.188 4.340 0.001 0.000 0.208 223 L C 2.069 178.778 176.870 -0.269 0.000 1.073 223 L CA 1.904 56.537 54.840 -0.345 0.000 0.745 223 L CB -0.533 41.293 42.059 -0.389 0.000 0.894 223 L HN 0.161 nan 8.230 nan 0.000 0.432 224 L N -0.528 120.580 121.223 -0.192 0.000 2.622 224 L HA -0.031 4.310 4.340 0.001 0.000 0.233 224 L C 1.998 178.858 176.870 -0.016 0.000 1.156 224 L CA -0.006 54.735 54.840 -0.165 0.000 0.866 224 L CB -0.524 41.468 42.059 -0.112 0.000 0.980 224 L HN 0.275 nan 8.230 nan 0.000 0.448 225 R N -0.635 119.851 120.500 -0.025 0.000 2.189 225 R HA 0.120 4.461 4.340 0.001 0.000 0.203 225 R C 1.142 177.441 176.300 -0.002 0.000 1.012 225 R CA 0.119 56.228 56.100 0.015 0.000 1.015 225 R CB -0.216 30.087 30.300 0.005 0.000 0.938 225 R HN 0.130 nan 8.270 nan 0.000 0.472 226 S N 0.479 116.148 115.700 -0.052 0.000 2.584 226 S HA 0.174 4.644 4.470 0.001 0.000 0.273 226 S C 0.937 175.545 174.600 0.013 0.000 1.311 226 S CA -0.499 57.670 58.200 -0.051 0.000 1.034 226 S CB 1.583 64.713 63.200 -0.115 0.000 0.939 226 S HN -0.024 nan 8.310 nan 0.000 0.513 227 R N 2.863 123.376 120.500 0.022 0.000 2.323 227 R HA 0.300 4.641 4.340 0.001 0.000 0.198 227 R C 1.899 178.253 176.300 0.091 0.000 0.988 227 R CA 0.973 57.122 56.100 0.081 0.000 1.041 227 R CB -0.963 29.336 30.300 -0.001 0.000 0.926 227 R HN 0.750 nan 8.270 nan 0.000 0.476 228 A N 0.519 123.332 122.820 -0.013 0.000 2.067 228 A HA -0.090 4.231 4.320 0.001 0.000 0.219 228 A C 1.817 179.334 177.584 -0.112 0.000 1.158 228 A CA 1.230 53.230 52.037 -0.062 0.000 0.661 228 A CB -0.642 18.286 19.000 -0.120 0.000 0.801 228 A HN 0.499 nan 8.150 nan 0.000 0.452 229 I N -5.038 115.418 120.570 -0.189 0.000 3.111 229 I HA 0.231 4.402 4.170 0.001 0.000 0.272 229 I C 0.215 176.311 176.117 -0.035 0.000 1.268 229 I CA 0.170 61.246 61.300 -0.373 0.000 1.467 229 I CB -0.179 37.457 38.000 -0.606 0.000 1.087 229 I HN 0.057 nan 8.210 nan 0.000 0.467 230 F N 1.415 121.385 119.950 0.033 0.000 2.432 230 F HA 0.726 5.253 4.527 0.001 0.000 0.329 230 F C 1.197 177.032 175.800 0.059 0.000 1.076 230 F CA -0.591 57.456 58.000 0.078 0.000 1.018 230 F CB 1.316 40.351 39.000 0.058 0.000 1.201 230 F HN -0.098 nan 8.300 nan 0.000 0.489 231 G N 0.000 108.948 108.800 0.247 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 231 G CA 0.000 45.188 45.100 0.147 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925