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 1ixf_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR 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 0.000 174.729 174.700 0.049 0.000 1.109 5 T CA 0.000 62.102 62.100 0.003 0.000 1.349 5 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 6 G N 0.819 109.642 108.800 0.039 0.000 2.603 6 G HA2 0.574 4.535 3.960 0.001 0.000 0.324 6 G HA3 0.574 4.535 3.960 0.001 0.000 0.324 6 G C -0.071 174.915 174.900 0.143 0.000 1.178 6 G CA -0.116 45.062 45.100 0.130 0.000 1.023 6 G HN 0.726 nan 8.290 nan 0.000 0.482 7 R N 2.479 123.085 120.500 0.176 0.000 3.643 7 R HA 0.150 4.490 4.340 0.001 0.000 0.069 7 R C -1.140 175.334 176.300 0.290 0.000 0.766 7 R CA 0.533 56.739 56.100 0.177 0.000 2.179 7 R CB -0.113 30.244 30.300 0.094 0.000 1.514 7 R HN 0.373 nan 8.270 nan 0.000 0.455 8 P HA -0.069 nan 4.420 nan 0.000 0.226 8 P C 0.104 177.460 177.300 0.093 0.000 1.153 8 P CA 1.074 64.302 63.100 0.214 0.000 0.777 8 P CB 0.181 31.959 31.700 0.131 0.000 0.794 9 E N 0.289 120.562 120.200 0.122 0.000 2.489 9 E HA -0.088 4.263 4.350 0.001 0.000 0.193 9 E C 1.810 178.359 176.600 -0.084 0.000 1.057 9 E CA -0.089 56.333 56.400 0.038 0.000 0.866 9 E CB -1.239 28.569 29.700 0.180 0.000 0.916 9 E HN 0.488 nan 8.360 nan 0.000 0.500 10 W N 1.151 122.421 121.300 -0.051 0.000 2.331 10 W HA -0.202 4.459 4.660 0.001 0.000 0.291 10 W C 1.389 177.838 176.519 -0.116 0.000 1.214 10 W CA 0.602 57.915 57.345 -0.054 0.000 1.228 10 W CB -0.826 28.608 29.460 -0.043 0.000 1.135 10 W HN 0.084 nan 8.180 nan 0.000 0.537 11 I N 0.420 119.994 120.570 -1.659 0.000 2.353 11 I HA -0.106 4.065 4.170 0.001 0.000 0.248 11 I C 2.229 177.831 176.117 -0.860 0.000 1.119 11 I CA 1.540 61.785 61.300 -1.759 0.000 1.417 11 I CB -0.649 36.175 38.000 -1.959 0.000 1.078 11 I HN -0.033 nan 8.210 nan 0.000 0.421 12 W N -0.054 121.051 121.300 -0.325 0.000 2.436 12 W HA -0.043 4.617 4.660 -0.000 0.000 0.284 12 W C 2.231 178.729 176.519 -0.034 0.000 1.225 12 W CA 0.205 57.464 57.345 -0.144 0.000 1.271 12 W CB -0.297 29.111 29.460 -0.087 0.000 1.114 12 W HN 0.074 nan 8.180 nan 0.000 0.559 13 L N 0.006 121.315 121.223 0.142 0.000 2.072 13 L HA -0.098 4.243 4.340 0.001 0.000 0.205 13 L C 2.703 179.680 176.870 0.178 0.000 1.079 13 L CA 1.146 56.110 54.840 0.206 0.000 0.752 13 L CB -1.210 40.894 42.059 0.076 0.000 0.906 13 L HN -0.030 nan 8.230 nan 0.000 0.436 14 A N 0.041 122.908 122.820 0.079 0.000 1.933 14 A HA -0.202 4.119 4.320 0.001 0.000 0.218 14 A C 2.199 179.818 177.584 0.057 0.000 1.175 14 A CA 1.499 53.594 52.037 0.096 0.000 0.628 14 A CB -0.583 18.498 19.000 0.134 0.000 0.814 14 A HN 0.314 nan 8.150 nan 0.000 0.444 15 L N -0.054 121.176 121.223 0.011 0.000 2.109 15 L HA 0.066 4.407 4.340 0.001 0.000 0.207 15 L C 2.345 179.215 176.870 0.001 0.000 1.086 15 L CA 2.079 56.935 54.840 0.026 0.000 0.760 15 L CB -0.989 41.116 42.059 0.076 0.000 0.910 15 L HN 0.287 nan 8.230 nan 0.000 0.437 16 G N -1.744 107.032 108.800 -0.040 0.000 2.404 16 G HA2 -0.236 3.725 3.960 0.001 0.000 0.215 16 G HA3 -0.236 3.725 3.960 0.001 0.000 0.215 16 G C 1.422 176.149 174.900 -0.288 0.000 1.174 16 G CA 1.127 46.016 45.100 -0.351 0.000 0.780 16 G HN 0.401 nan 8.290 nan 0.000 0.537 17 T N 1.897 116.423 114.554 -0.046 0.000 2.635 17 T HA -0.130 4.221 4.350 0.001 0.000 0.267 17 T C 2.808 177.651 174.700 0.240 0.000 1.040 17 T CA 1.960 64.144 62.100 0.139 0.000 1.156 17 T CB -0.555 68.396 68.868 0.139 0.000 0.863 17 T HN 0.392 nan 8.240 nan 0.000 0.430 18 A N 1.181 124.085 122.820 0.139 0.000 1.883 18 A HA -0.055 4.265 4.320 0.001 0.000 0.217 18 A C 2.368 179.977 177.584 0.042 0.000 1.186 18 A CA 1.481 53.581 52.037 0.105 0.000 0.624 18 A CB -0.959 18.079 19.000 0.064 0.000 0.822 18 A HN 0.494 nan 8.150 nan 0.000 0.444 19 L N -1.195 120.029 121.223 0.001 0.000 2.046 19 L HA -0.208 4.132 4.340 0.001 0.000 0.208 19 L C 2.858 179.711 176.870 -0.029 0.000 1.077 19 L CA 1.135 55.956 54.840 -0.032 0.000 0.747 19 L CB -0.521 41.508 42.059 -0.051 0.000 0.896 19 L HN 0.345 nan 8.230 nan 0.000 0.432 20 M N -0.339 119.261 119.600 -0.001 0.000 2.132 20 M HA -0.084 4.397 4.480 0.001 0.000 0.263 20 M C 2.438 178.753 176.300 0.026 0.000 1.065 20 M CA 1.809 57.142 55.300 0.057 0.000 1.122 20 M CB -1.827 30.853 32.600 0.134 0.000 1.365 20 M HN 0.302 nan 8.290 nan 0.000 0.411 21 G N 0.484 109.292 108.800 0.013 0.000 2.446 21 G HA2 -0.184 3.777 3.960 0.001 0.000 0.217 21 G HA3 -0.184 3.777 3.960 0.001 0.000 0.217 21 G C 1.697 176.466 174.900 -0.218 0.000 1.168 21 G CA 0.695 45.598 45.100 -0.328 0.000 0.771 21 G HN 0.409 nan 8.290 nan 0.000 0.551 22 L N 0.687 121.839 121.223 -0.120 0.000 2.072 22 L HA 0.078 4.419 4.340 0.001 0.000 0.205 22 L C 3.208 180.005 176.870 -0.121 0.000 1.079 22 L CA 0.850 55.627 54.840 -0.104 0.000 0.752 22 L CB -0.714 41.296 42.059 -0.083 0.000 0.906 22 L HN 0.315 nan 8.230 nan 0.000 0.436 23 G N -0.393 108.320 108.800 -0.146 0.000 2.440 23 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 23 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 23 G C 1.559 176.278 174.900 -0.301 0.000 1.154 23 G CA 1.457 46.392 45.100 -0.275 0.000 0.767 23 G HN 0.313 nan 8.290 nan 0.000 0.552 24 T N 1.479 115.977 114.554 -0.094 0.000 2.643 24 T HA -0.048 4.303 4.350 0.001 0.000 0.264 24 T C 2.432 177.129 174.700 -0.005 0.000 1.045 24 T CA 1.064 63.174 62.100 0.016 0.000 1.155 24 T CB -0.341 68.514 68.868 -0.023 0.000 0.863 24 T HN 0.159 nan 8.240 nan 0.000 0.420 25 L N -0.129 121.060 121.223 -0.058 0.000 1.997 25 L HA -0.195 4.146 4.340 0.001 0.000 0.216 25 L C 2.459 179.342 176.870 0.020 0.000 1.074 25 L CA 1.966 56.789 54.840 -0.027 0.000 0.763 25 L CB -0.738 41.294 42.059 -0.045 0.000 0.890 25 L HN 0.277 nan 8.230 nan 0.000 0.434 26 Y N 0.339 120.555 120.300 -0.139 0.000 2.081 26 Y HA -0.318 4.233 4.550 0.001 0.000 0.280 26 Y C 2.342 178.257 175.900 0.024 0.000 1.163 26 Y CA 1.509 59.537 58.100 -0.121 0.000 1.135 26 Y CB -0.583 37.722 38.460 -0.258 0.000 0.970 26 Y HN -0.024 nan 8.280 nan 0.000 0.498 27 F N -0.060 119.805 119.950 -0.142 0.000 2.134 27 F HA -0.217 4.311 4.527 0.001 0.000 0.299 27 F C 2.477 178.238 175.800 -0.065 0.000 1.097 27 F CA 1.127 59.038 58.000 -0.149 0.000 1.264 27 F CB -1.360 37.677 39.000 0.062 0.000 1.001 27 F HN 0.120 nan 8.300 nan 0.000 0.479 28 L N -0.381 120.928 121.223 0.144 0.000 2.012 28 L HA -0.189 4.151 4.340 0.001 0.000 0.210 28 L C 1.132 177.988 176.870 -0.023 0.000 1.073 28 L CA 0.888 55.763 54.840 0.058 0.000 0.748 28 L CB -0.545 41.536 42.059 0.037 0.000 0.891 28 L HN -0.151 nan 8.230 nan 0.000 0.431 29 V N 0.505 120.397 119.914 -0.038 0.000 2.248 29 V HA -0.032 4.089 4.120 0.001 0.000 0.309 29 V C 0.888 176.920 176.094 -0.103 0.000 1.722 29 V CA 0.693 62.962 62.300 -0.052 0.000 1.693 29 V CB -0.529 31.292 31.823 -0.003 0.000 1.470 29 V HN 0.436 nan 8.190 nan 0.000 0.518 30 K N 0.404 120.719 120.400 -0.142 0.000 2.400 30 K HA 0.098 4.419 4.320 0.001 0.000 0.155 30 K C 1.581 177.981 176.600 -0.333 0.000 1.954 30 K CA 0.697 56.895 56.287 -0.149 0.000 1.203 30 K CB 0.090 32.491 32.500 -0.164 0.000 2.000 30 K HN 0.440 nan 8.250 nan 0.000 0.532 31 G N 1.257 109.717 108.800 -0.566 0.000 3.088 31 G HA2 0.086 4.047 3.960 0.001 0.000 0.217 31 G HA3 0.086 4.047 3.960 0.001 0.000 0.217 31 G C 1.098 175.698 174.900 -0.500 0.000 1.159 31 G CA -0.194 44.209 45.100 -1.160 0.000 0.760 31 G HN 0.058 nan 8.290 nan 0.000 0.550 32 M N 0.851 120.289 119.600 -0.269 0.000 2.073 32 M HA -0.045 4.436 4.480 0.001 0.000 0.258 32 M C 2.208 178.440 176.300 -0.113 0.000 1.070 32 M CA 1.682 56.895 55.300 -0.145 0.000 1.103 32 M CB -0.179 32.368 32.600 -0.088 0.000 1.321 32 M HN 0.251 nan 8.290 nan 0.000 0.405 33 G N 0.470 109.209 108.800 -0.101 0.000 3.678 33 G HA2 0.387 4.348 3.960 0.001 0.000 0.287 33 G HA3 0.387 4.348 3.960 0.001 0.000 0.287 33 G C -0.342 174.539 174.900 -0.032 0.000 1.280 33 G CA -0.286 44.783 45.100 -0.051 0.000 1.118 33 G HN 0.145 nan 8.290 nan 0.000 0.563 34 V N 1.548 121.423 119.914 -0.065 0.000 2.364 34 V HA 0.208 4.329 4.120 0.001 0.000 0.272 34 V C 1.213 177.335 176.094 0.046 0.000 1.036 34 V CA 0.207 62.514 62.300 0.011 0.000 0.880 34 V CB 1.215 32.994 31.823 -0.074 0.000 0.991 34 V HN 0.445 nan 8.190 nan 0.000 0.460 35 S N 2.090 117.846 115.700 0.093 0.000 2.475 35 S HA 0.016 4.487 4.470 0.001 0.000 0.224 35 S C 0.702 175.366 174.600 0.107 0.000 1.042 35 S CA -0.029 58.217 58.200 0.077 0.000 0.935 35 S CB -0.138 63.098 63.200 0.059 0.000 0.801 35 S HN 0.733 nan 8.310 nan 0.000 0.509 36 D N 4.630 125.140 120.400 0.184 0.000 2.451 36 D HA 0.150 4.791 4.640 0.001 0.000 0.254 36 D C -1.052 175.331 176.300 0.138 0.000 1.204 36 D CA -1.717 52.403 54.000 0.201 0.000 0.896 36 D CB 1.054 42.082 40.800 0.380 0.000 1.136 36 D HN 0.084 nan 8.370 nan 0.000 0.499 37 P HA -0.167 nan 4.420 nan 0.000 0.218 37 P C 0.462 177.785 177.300 0.038 0.000 1.148 37 P CA 1.095 64.227 63.100 0.053 0.000 0.822 37 P CB 0.372 32.092 31.700 0.034 0.000 0.784 38 D N 0.361 120.797 120.400 0.059 0.000 2.084 38 D HA -0.090 4.551 4.640 0.001 0.000 0.196 38 D C 2.331 178.684 176.300 0.089 0.000 0.985 38 D CA 1.736 55.756 54.000 0.033 0.000 0.826 38 D CB -0.937 39.927 40.800 0.106 0.000 0.978 38 D HN 0.050 nan 8.370 nan 0.000 0.456 39 A N 0.893 123.785 122.820 0.121 0.000 1.908 39 A HA -0.282 4.039 4.320 0.001 0.000 0.218 39 A C 1.995 179.713 177.584 0.223 0.000 1.181 39 A CA 1.960 54.041 52.037 0.072 0.000 0.627 39 A CB -0.673 18.193 19.000 -0.223 0.000 0.818 39 A HN 0.172 nan 8.150 nan 0.000 0.445 40 K N -0.006 120.490 120.400 0.161 0.000 2.074 40 K HA -0.251 4.070 4.320 0.001 0.000 0.209 40 K C 1.989 178.652 176.600 0.104 0.000 1.048 40 K CA 1.998 58.367 56.287 0.138 0.000 0.926 40 K CB -0.220 32.322 32.500 0.070 0.000 0.713 40 K HN 0.495 nan 8.250 nan 0.000 0.444 41 K N -0.263 120.139 120.400 0.003 0.000 2.002 41 K HA -0.139 4.182 4.320 0.001 0.000 0.209 41 K C 2.066 178.617 176.600 -0.081 0.000 1.048 41 K CA 1.973 58.199 56.287 -0.101 0.000 0.930 41 K CB -0.312 32.022 32.500 -0.277 0.000 0.714 41 K HN 0.068 nan 8.250 nan 0.000 0.438 42 F N -0.006 119.914 119.950 -0.049 0.000 2.126 42 F HA -0.217 4.311 4.527 0.001 0.000 0.299 42 F C 2.188 177.893 175.800 -0.158 0.000 1.096 42 F CA 1.379 59.302 58.000 -0.128 0.000 1.255 42 F CB -0.758 38.096 39.000 -0.244 0.000 0.997 42 F HN 0.054 nan 8.300 nan 0.000 0.479 43 Y N -0.490 119.855 120.300 0.075 0.000 2.242 43 Y HA -0.177 4.373 4.550 0.001 0.000 0.291 43 Y C 2.480 178.382 175.900 0.004 0.000 1.137 43 Y CA 1.040 59.135 58.100 -0.008 0.000 1.181 43 Y CB -0.824 37.626 38.460 -0.018 0.000 0.989 43 Y HN 0.027 nan 8.280 nan 0.000 0.527 44 A N 0.309 123.227 122.820 0.163 0.000 1.858 44 A HA -0.179 4.141 4.320 0.001 0.000 0.216 44 A C 2.142 179.772 177.584 0.078 0.000 1.190 44 A CA 1.781 53.878 52.037 0.100 0.000 0.617 44 A CB -0.850 18.186 19.000 0.060 0.000 0.827 44 A HN 0.338 nan 8.150 nan 0.000 0.443 45 I N 0.201 120.805 120.570 0.056 0.000 2.113 45 I HA -0.196 3.975 4.170 0.001 0.000 0.238 45 I C 2.559 178.716 176.117 0.066 0.000 1.070 45 I CA 2.220 63.554 61.300 0.058 0.000 1.332 45 I CB -1.994 36.036 38.000 0.051 0.000 1.044 45 I HN 0.271 nan 8.210 nan 0.000 0.402 46 T N 0.469 115.047 114.554 0.041 0.000 2.803 46 T HA -0.142 4.209 4.350 0.001 0.000 0.269 46 T C 1.828 176.525 174.700 -0.004 0.000 1.052 46 T CA 1.834 63.919 62.100 -0.026 0.000 1.136 46 T CB -0.347 68.400 68.868 -0.202 0.000 0.864 46 T HN 0.371 nan 8.240 nan 0.000 0.467 47 T N 1.962 116.556 114.554 0.068 0.000 2.857 47 T HA 0.160 4.510 4.350 0.001 0.000 0.266 47 T C 1.946 176.761 174.700 0.193 0.000 1.048 47 T CA 0.581 62.804 62.100 0.206 0.000 1.139 47 T CB -0.288 68.706 68.868 0.211 0.000 0.874 47 T HN 0.249 nan 8.240 nan 0.000 0.455 48 L N 0.825 122.130 121.223 0.137 0.000 2.141 48 L HA -0.061 4.280 4.340 0.001 0.000 0.209 48 L C 2.563 179.521 176.870 0.145 0.000 1.094 48 L CA 0.539 55.453 54.840 0.125 0.000 0.763 48 L CB -0.544 41.571 42.059 0.092 0.000 0.908 48 L HN 0.137 nan 8.230 nan 0.000 0.437 49 V N 0.852 120.854 119.914 0.146 0.000 2.231 49 V HA -0.210 3.910 4.120 0.001 0.000 0.248 49 V C -0.172 176.040 176.094 0.196 0.000 1.054 49 V CA 2.440 64.832 62.300 0.153 0.000 1.015 49 V CB -1.647 30.244 31.823 0.112 0.000 0.638 49 V HN 0.397 nan 8.190 nan 0.000 0.444 50 P HA -0.070 nan 4.420 nan 0.000 0.220 50 P C 1.573 179.014 177.300 0.235 0.000 1.152 50 P CA 1.878 65.124 63.100 0.243 0.000 0.812 50 P CB -0.031 31.838 31.700 0.282 0.000 0.792 51 A N 0.192 123.138 122.820 0.210 0.000 1.908 51 A HA -0.184 4.136 4.320 0.001 0.000 0.218 51 A C 2.119 179.853 177.584 0.249 0.000 1.181 51 A CA 1.730 53.890 52.037 0.205 0.000 0.627 51 A CB -1.468 17.622 19.000 0.149 0.000 0.818 51 A HN 0.051 nan 8.150 nan 0.000 0.445 52 I N 0.255 120.944 120.570 0.199 0.000 2.202 52 I HA -0.175 3.996 4.170 0.001 0.000 0.242 52 I C 2.913 179.155 176.117 0.208 0.000 1.091 52 I CA 1.011 62.418 61.300 0.178 0.000 1.368 52 I CB -1.188 36.910 38.000 0.163 0.000 1.058 52 I HN 0.302 nan 8.210 nan 0.000 0.410 53 A N 0.112 123.080 122.820 0.246 0.000 1.948 53 A HA -0.288 4.032 4.320 0.001 0.000 0.220 53 A C 2.361 180.149 177.584 0.340 0.000 1.177 53 A CA 1.886 54.105 52.037 0.302 0.000 0.636 53 A CB -1.232 17.954 19.000 0.311 0.000 0.815 53 A HN 0.432 nan 8.150 nan 0.000 0.449 54 F N 1.925 121.968 119.950 0.155 0.000 2.075 54 F HA -0.211 4.317 4.527 0.001 0.000 0.297 54 F C 2.771 178.647 175.800 0.127 0.000 1.113 54 F CA 2.647 60.722 58.000 0.125 0.000 1.218 54 F CB -0.933 38.115 39.000 0.080 0.000 0.984 54 F HN 0.340 nan 8.300 nan 0.000 0.472 55 T N -1.371 113.173 114.554 -0.017 0.000 2.788 55 T HA -0.216 4.135 4.350 0.001 0.000 0.268 55 T C 1.919 176.534 174.700 -0.142 0.000 1.044 55 T CA 1.608 63.613 62.100 -0.159 0.000 1.139 55 T CB -0.427 68.448 68.868 0.012 0.000 0.867 55 T HN 0.244 nan 8.240 nan 0.000 0.454 56 M N -0.303 119.263 119.600 -0.057 0.000 2.236 56 M HA 0.171 4.651 4.480 0.001 0.000 0.266 56 M C 2.081 178.257 176.300 -0.208 0.000 1.070 56 M CA 1.010 56.229 55.300 -0.135 0.000 1.137 56 M CB -1.231 31.284 32.600 -0.141 0.000 1.378 56 M HN 0.313 nan 8.290 nan 0.000 0.426 57 Y N 0.368 120.563 120.300 -0.175 0.000 2.293 57 Y HA -0.204 4.346 4.550 0.001 0.000 0.291 57 Y C 2.301 178.088 175.900 -0.189 0.000 1.137 57 Y CA 1.125 59.128 58.100 -0.163 0.000 1.202 57 Y CB -0.301 38.110 38.460 -0.081 0.000 0.990 57 Y HN 0.109 nan 8.280 nan 0.000 0.537 58 L N -0.355 120.772 121.223 -0.160 0.000 2.141 58 L HA -0.144 4.196 4.340 0.001 0.000 0.209 58 L C 2.458 179.256 176.870 -0.119 0.000 1.094 58 L CA 2.006 56.721 54.840 -0.208 0.000 0.763 58 L CB -0.864 40.927 42.059 -0.448 0.000 0.908 58 L HN 0.227 nan 8.230 nan 0.000 0.437 59 S N -1.471 114.154 115.700 -0.125 0.000 2.428 59 S HA -0.155 4.316 4.470 0.001 0.000 0.230 59 S C 1.872 176.455 174.600 -0.028 0.000 1.014 59 S CA 1.163 59.338 58.200 -0.042 0.000 0.957 59 S CB -0.476 62.709 63.200 -0.027 0.000 0.784 59 S HN 0.511 nan 8.310 nan 0.000 0.499 60 M N 0.195 119.730 119.600 -0.107 0.000 2.193 60 M HA 0.153 4.633 4.480 0.001 0.000 0.265 60 M C 2.230 178.568 176.300 0.064 0.000 1.071 60 M CA 0.887 56.163 55.300 -0.040 0.000 1.140 60 M CB -0.537 31.873 32.600 -0.316 0.000 1.369 60 M HN 0.372 nan 8.290 nan 0.000 0.423 61 L N 1.083 122.323 121.223 0.027 0.000 2.046 61 L HA -0.120 4.221 4.340 0.001 0.000 0.208 61 L C 1.890 178.818 176.870 0.098 0.000 1.077 61 L CA 1.778 56.675 54.840 0.095 0.000 0.747 61 L CB -0.407 41.712 42.059 0.100 0.000 0.896 61 L HN 0.259 nan 8.230 nan 0.000 0.432 62 L N -1.043 120.220 121.223 0.066 0.000 2.599 62 L HA 0.211 4.551 4.340 0.001 0.000 0.230 62 L C 1.709 178.636 176.870 0.095 0.000 1.141 62 L CA 0.607 55.487 54.840 0.066 0.000 0.877 62 L CB -0.797 41.288 42.059 0.043 0.000 1.009 62 L HN 0.569 nan 8.230 nan 0.000 0.447 63 G N -0.394 108.474 108.800 0.112 0.000 2.253 63 G HA2 -0.436 3.525 3.960 0.001 0.000 0.251 63 G HA3 -0.436 3.525 3.960 0.001 0.000 0.251 63 G C 0.768 175.729 174.900 0.102 0.000 0.998 63 G CA 0.617 45.778 45.100 0.103 0.000 0.621 63 G HN 0.364 nan 8.290 nan 0.000 0.524 64 Y N 1.592 121.907 120.300 0.025 0.000 2.224 64 Y HA 0.175 4.726 4.550 0.001 0.000 0.289 64 Y C 2.507 178.444 175.900 0.062 0.000 1.146 64 Y CA 2.517 60.661 58.100 0.075 0.000 1.182 64 Y CB -0.333 38.170 38.460 0.073 0.000 0.983 64 Y HN 0.268 nan 8.280 nan 0.000 0.524 65 G N 0.286 109.001 108.800 -0.143 0.000 3.210 65 G HA2 0.091 4.051 3.960 0.001 0.000 0.220 65 G HA3 0.091 4.051 3.960 0.001 0.000 0.220 65 G C -0.089 174.359 174.900 -0.753 0.000 1.200 65 G CA -0.233 44.375 45.100 -0.821 0.000 0.834 65 G HN 0.272 nan 8.290 nan 0.000 0.524 66 L N 0.213 121.258 121.223 -0.297 0.000 2.329 66 L HA 0.694 5.034 4.340 0.001 0.000 0.279 66 L C -0.409 176.433 176.870 -0.046 0.000 1.014 66 L CA -0.439 54.198 54.840 -0.338 0.000 0.814 66 L CB 2.497 44.280 42.059 -0.461 0.000 1.257 66 L HN 0.048 nan 8.230 nan 0.000 0.424 67 T N 4.005 118.571 114.554 0.020 0.000 2.865 67 T HA 0.595 4.946 4.350 0.001 0.000 0.294 67 T C -1.010 173.678 174.700 -0.020 0.000 1.119 67 T CA -0.678 61.460 62.100 0.062 0.000 1.007 67 T CB 1.447 70.407 68.868 0.154 0.000 1.225 67 T HN 0.370 nan 8.240 nan 0.000 0.515 68 M N 3.078 122.662 119.600 -0.026 0.000 2.243 68 M HA 0.544 5.025 4.480 0.001 0.000 0.324 68 M C -1.181 175.107 176.300 -0.021 0.000 1.031 68 M CA -0.781 54.492 55.300 -0.044 0.000 0.949 68 M CB 1.322 33.886 32.600 -0.060 0.000 1.615 68 M HN 0.344 nan 8.290 nan 0.000 0.430 69 V N 5.818 125.724 119.914 -0.013 0.000 2.531 69 V HA 0.523 4.643 4.120 0.001 0.000 0.301 69 V C -2.287 173.778 176.094 -0.048 0.000 1.034 69 V CA -1.423 60.905 62.300 0.047 0.000 0.865 69 V CB 2.194 34.141 31.823 0.206 0.000 0.995 69 V HN 0.614 nan 8.190 nan 0.000 0.424 70 P HA 0.582 nan 4.420 nan 0.000 0.292 70 P C -1.302 176.041 177.300 0.072 0.000 1.287 70 P CA -0.148 62.903 63.100 -0.080 0.000 0.800 70 P CB 1.056 32.738 31.700 -0.031 0.000 0.945 71 F N -0.584 119.375 119.950 0.014 0.000 2.725 71 F HA 0.573 5.100 4.527 0.001 0.000 0.309 71 F C 0.645 176.431 175.800 -0.024 0.000 1.132 71 F CA -0.102 57.924 58.000 0.043 0.000 0.957 71 F CB 0.319 39.397 39.000 0.129 0.000 1.286 71 F HN 0.627 nan 8.300 nan 0.000 0.440 72 G N 0.858 109.798 108.800 0.233 0.000 4.039 72 G HA2 0.258 4.218 3.960 0.001 0.000 0.220 72 G HA3 0.258 4.218 3.960 0.001 0.000 0.220 72 G C 0.900 175.760 174.900 -0.067 0.000 1.391 72 G CA 0.566 45.632 45.100 -0.057 0.000 0.920 72 G HN 2.832 nan 8.290 nan 0.000 0.599 73 G N 0.209 108.952 108.800 -0.095 0.000 3.583 73 G HA2 0.614 4.575 3.960 0.001 0.000 0.233 73 G HA3 0.614 4.575 3.960 0.001 0.000 0.233 73 G C -0.588 174.238 174.900 -0.123 0.000 3.737 73 G CA 1.002 46.050 45.100 -0.086 0.000 0.625 73 G HN 1.774 nan 8.290 nan 0.000 0.309 74 E N -0.684 119.413 120.200 -0.173 0.000 2.421 74 E HA 0.365 4.715 4.350 0.001 0.000 0.278 74 E C -1.670 174.768 176.600 -0.269 0.000 1.141 74 E CA -1.140 55.139 56.400 -0.203 0.000 0.880 74 E CB 0.558 30.123 29.700 -0.224 0.000 1.381 74 E HN -0.024 nan 8.360 nan 0.000 0.436 75 Q N 1.370 121.035 119.800 -0.226 0.000 2.372 75 Q HA 0.394 4.735 4.340 0.001 0.000 0.259 75 Q C -1.027 174.819 176.000 -0.257 0.000 0.993 75 Q CA -0.428 55.245 55.803 -0.216 0.000 0.854 75 Q CB 1.295 29.955 28.738 -0.130 0.000 1.231 75 Q HN 0.374 nan 8.270 nan 0.000 0.462 76 N N 3.900 122.389 118.700 -0.352 0.000 2.399 76 N HA 0.384 5.124 4.740 0.001 0.000 0.295 76 N C -2.518 172.917 175.510 -0.125 0.000 1.048 76 N CA -1.491 51.383 53.050 -0.293 0.000 0.886 76 N CB 2.012 40.168 38.487 -0.551 0.000 1.185 76 N HN 0.205 nan 8.380 nan 0.000 0.487 77 P HA 0.243 nan 4.420 nan 0.000 0.279 77 P C -0.668 176.578 177.300 -0.089 0.000 1.318 77 P CA -0.122 62.909 63.100 -0.116 0.000 0.819 77 P CB 0.452 32.085 31.700 -0.113 0.000 0.927 78 I N 5.118 125.640 120.570 -0.081 0.000 2.359 78 I HA 0.191 4.362 4.170 0.001 0.000 0.284 78 I C 0.173 176.263 176.117 -0.044 0.000 1.018 78 I CA -1.251 60.066 61.300 0.028 0.000 1.173 78 I CB 0.221 38.309 38.000 0.146 0.000 1.326 78 I HN 0.274 nan 8.210 nan 0.000 0.462 79 Y N 6.283 126.595 120.300 0.020 0.000 2.620 79 Y HA 0.010 4.560 4.550 0.001 0.000 0.352 79 Y C 1.367 177.187 175.900 -0.135 0.000 1.140 79 Y CA -0.114 57.890 58.100 -0.160 0.000 1.529 79 Y CB 0.236 38.561 38.460 -0.225 0.000 1.321 79 Y HN 0.629 nan 8.280 nan 0.000 0.501 80 W N 0.910 122.271 121.300 0.102 0.000 2.678 80 W HA 0.066 4.727 4.660 0.001 0.000 0.256 80 W C 1.176 177.747 176.519 0.086 0.000 1.280 80 W CA 0.760 58.218 57.345 0.188 0.000 1.345 80 W CB -0.851 28.646 29.460 0.062 0.000 1.118 80 W HN 0.543 nan 8.180 nan 0.000 0.629 81 A N 2.371 124.661 122.820 -0.884 0.000 1.986 81 A HA -0.233 4.087 4.320 0.001 0.000 0.220 81 A C 2.187 179.428 177.584 -0.572 0.000 1.171 81 A CA 1.974 53.513 52.037 -0.829 0.000 0.640 81 A CB -0.829 17.671 19.000 -0.833 0.000 0.811 81 A HN 0.363 nan 8.150 nan 0.000 0.451 82 R N -1.628 118.382 120.500 -0.816 0.000 2.103 82 R HA -0.209 4.132 4.340 0.001 0.000 0.242 82 R C 1.978 177.350 176.300 -1.548 0.000 1.142 82 R CA 1.987 57.198 56.100 -1.482 0.000 0.960 82 R CB -0.615 28.470 30.300 -2.025 0.000 0.858 82 R HN 0.729 nan 8.270 nan 0.000 0.439 83 Y N 0.442 120.397 120.300 -0.575 0.000 2.200 83 Y HA -0.110 4.441 4.550 0.001 0.000 0.290 83 Y C 2.646 178.496 175.900 -0.084 0.000 1.137 83 Y CA 0.843 58.808 58.100 -0.225 0.000 1.163 83 Y CB -0.548 37.888 38.460 -0.041 0.000 0.988 83 Y HN 0.102 nan 8.280 nan 0.000 0.518 84 A N 0.251 123.145 122.820 0.124 0.000 1.883 84 A HA -0.270 4.051 4.320 0.001 0.000 0.217 84 A C 2.060 179.751 177.584 0.178 0.000 1.186 84 A CA 2.098 54.263 52.037 0.214 0.000 0.624 84 A CB -0.933 18.267 19.000 0.333 0.000 0.822 84 A HN 0.476 nan 8.150 nan 0.000 0.444 85 D N -0.894 119.506 120.400 0.001 0.000 2.095 85 D HA -0.209 4.431 4.640 0.001 0.000 0.192 85 D C 1.826 178.246 176.300 0.200 0.000 0.990 85 D CA 1.670 55.705 54.000 0.057 0.000 0.836 85 D CB -0.433 40.264 40.800 -0.172 0.000 0.979 85 D HN 0.557 nan 8.370 nan 0.000 0.447 86 W N 0.681 121.943 121.300 -0.064 0.000 2.350 86 W HA -0.104 4.557 4.660 0.001 0.000 0.289 86 W C 2.343 178.785 176.519 -0.128 0.000 1.215 86 W CA -0.022 57.240 57.345 -0.138 0.000 1.236 86 W CB -1.575 27.739 29.460 -0.243 0.000 1.130 86 W HN 0.138 nan 8.180 nan 0.000 0.541 87 L N -0.186 121.073 121.223 0.059 0.000 2.013 87 L HA -0.228 4.112 4.340 0.001 0.000 0.212 87 L C 2.082 178.752 176.870 -0.334 0.000 1.073 87 L CA 2.137 56.844 54.840 -0.221 0.000 0.753 87 L CB -1.090 40.685 42.059 -0.473 0.000 0.890 87 L HN -0.138 nan 8.230 nan 0.000 0.432 88 F N -2.531 117.478 119.950 0.098 0.000 2.582 88 F HA 0.078 4.606 4.527 0.001 0.000 0.290 88 F C 2.389 178.235 175.800 0.078 0.000 1.115 88 F CA 0.833 58.883 58.000 0.082 0.000 1.445 88 F CB -1.069 37.979 39.000 0.080 0.000 1.126 88 F HN -0.122 nan 8.300 nan 0.000 0.574 89 T N -0.366 114.344 114.554 0.261 0.000 2.812 89 T HA -0.137 4.214 4.350 0.001 0.000 0.264 89 T C 2.224 176.962 174.700 0.063 0.000 1.042 89 T CA 2.167 64.370 62.100 0.172 0.000 1.140 89 T CB -0.366 68.627 68.868 0.209 0.000 0.870 89 T HN 0.407 nan 8.240 nan 0.000 0.445 90 T N 0.157 114.706 114.554 -0.008 0.000 2.857 90 T HA 0.001 4.352 4.350 0.001 0.000 0.266 90 T C -0.793 173.971 174.700 0.106 0.000 1.048 90 T CA 0.621 62.675 62.100 -0.077 0.000 1.139 90 T CB -1.491 67.181 68.868 -0.327 0.000 0.874 90 T HN 0.312 nan 8.240 nan 0.000 0.455 91 P HA 0.132 nan 4.420 nan 0.000 0.217 91 P C 1.668 179.038 177.300 0.116 0.000 1.151 91 P CA 0.600 63.768 63.100 0.114 0.000 0.828 91 P CB -0.219 31.535 31.700 0.090 0.000 0.788 92 L N -1.646 119.643 121.223 0.111 0.000 2.046 92 L HA -0.176 4.164 4.340 0.001 0.000 0.208 92 L C 2.196 179.109 176.870 0.072 0.000 1.077 92 L CA 1.103 56.001 54.840 0.096 0.000 0.747 92 L CB -1.008 41.111 42.059 0.100 0.000 0.896 92 L HN -0.018 nan 8.230 nan 0.000 0.432 93 L N -0.759 120.480 121.223 0.027 0.000 1.989 93 L HA -0.232 4.108 4.340 0.001 0.000 0.211 93 L C 2.416 179.319 176.870 0.055 0.000 1.071 93 L CA 1.649 56.431 54.840 -0.096 0.000 0.749 93 L CB -1.017 40.927 42.059 -0.191 0.000 0.890 93 L HN 0.127 nan 8.230 nan 0.000 0.431 94 L N -1.334 119.961 121.223 0.120 0.000 2.081 94 L HA -0.222 4.118 4.340 0.001 0.000 0.212 94 L C 2.386 179.372 176.870 0.193 0.000 1.080 94 L CA 1.302 56.219 54.840 0.128 0.000 0.754 94 L CB -1.021 41.108 42.059 0.115 0.000 0.893 94 L HN 0.201 nan 8.230 nan 0.000 0.433 95 L N -0.758 120.558 121.223 0.155 0.000 2.046 95 L HA -0.212 4.128 4.340 0.001 0.000 0.208 95 L C 2.195 179.161 176.870 0.161 0.000 1.077 95 L CA 1.645 56.566 54.840 0.135 0.000 0.747 95 L CB -0.824 41.286 42.059 0.085 0.000 0.896 95 L HN 0.272 nan 8.230 nan 0.000 0.432 96 D N -0.866 119.665 120.400 0.218 0.000 2.092 96 D HA -0.194 4.447 4.640 0.001 0.000 0.193 96 D C 2.198 178.761 176.300 0.438 0.000 0.994 96 D CA 1.193 55.410 54.000 0.361 0.000 0.828 96 D CB -0.075 41.012 40.800 0.478 0.000 0.963 96 D HN 0.143 nan 8.370 nan 0.000 0.450 97 L N 0.809 122.308 121.223 0.460 0.000 2.046 97 L HA -0.098 4.242 4.340 0.001 0.000 0.208 97 L C 2.405 179.537 176.870 0.438 0.000 1.077 97 L CA 1.346 56.521 54.840 0.558 0.000 0.747 97 L CB -1.276 41.157 42.059 0.624 0.000 0.896 97 L HN -0.048 nan 8.230 nan 0.000 0.432 98 A N -0.844 122.214 122.820 0.397 0.000 1.873 98 A HA -0.143 4.177 4.320 0.001 0.000 0.215 98 A C 2.308 179.841 177.584 -0.086 0.000 1.186 98 A CA 1.457 53.534 52.037 0.067 0.000 0.616 98 A CB -0.647 18.464 19.000 0.185 0.000 0.823 98 A HN 0.376 nan 8.150 nan 0.000 0.442 99 L N -1.148 120.079 121.223 0.006 0.000 2.017 99 L HA -0.163 4.177 4.340 0.001 0.000 0.208 99 L C 2.541 179.451 176.870 0.066 0.000 1.073 99 L CA 1.138 55.935 54.840 -0.073 0.000 0.745 99 L CB -0.687 41.180 42.059 -0.320 0.000 0.894 99 L HN 0.406 nan 8.230 nan 0.000 0.432 100 L N -0.485 120.911 121.223 0.289 0.000 2.129 100 L HA -0.178 4.163 4.340 0.001 0.000 0.212 100 L C 2.093 178.951 176.870 -0.020 0.000 1.087 100 L CA 1.593 56.598 54.840 0.275 0.000 0.757 100 L CB -0.286 41.925 42.059 0.254 0.000 0.896 100 L HN -0.001 nan 8.230 nan 0.000 0.434 101 V N -1.049 118.731 119.914 -0.223 0.000 3.660 101 V HA 0.116 4.236 4.120 0.001 0.000 0.276 101 V C 0.329 176.195 176.094 -0.380 0.000 1.317 101 V CA 0.726 62.753 62.300 -0.455 0.000 1.097 101 V CB -0.424 30.851 31.823 -0.915 0.000 0.863 101 V HN 0.787 nan 8.190 nan 0.000 0.438 102 D N 0.549 120.784 120.400 -0.275 0.000 2.718 102 D HA -0.155 4.486 4.640 0.001 0.000 0.242 102 D C 0.148 176.291 176.300 -0.261 0.000 1.123 102 D CA 0.729 54.603 54.000 -0.209 0.000 0.690 102 D CB -0.943 39.770 40.800 -0.146 0.000 1.059 102 D HN 0.681 nan 8.370 nan 0.000 0.429 103 A N 1.216 123.828 122.820 -0.347 0.000 2.425 103 A HA 0.366 4.687 4.320 0.001 0.000 0.242 103 A C 0.478 177.984 177.584 -0.130 0.000 1.077 103 A CA -0.080 51.764 52.037 -0.322 0.000 0.781 103 A CB 0.452 19.204 19.000 -0.414 0.000 1.020 103 A HN 0.356 nan 8.150 nan 0.000 0.494 104 D N 1.020 121.377 120.400 -0.071 0.000 2.414 104 D HA 0.064 4.705 4.640 0.001 0.000 0.242 104 D C 1.241 177.547 176.300 0.010 0.000 1.129 104 D CA 0.216 54.203 54.000 -0.022 0.000 0.885 104 D CB 0.830 41.630 40.800 0.002 0.000 1.198 104 D HN 0.604 nan 8.370 nan 0.000 0.437 105 Q N 1.548 121.353 119.800 0.008 0.000 2.152 105 Q HA -0.168 4.173 4.340 0.001 0.000 0.206 105 Q C 2.024 178.051 176.000 0.044 0.000 0.985 105 Q CA 1.525 57.341 55.803 0.023 0.000 0.863 105 Q CB -0.172 28.575 28.738 0.014 0.000 0.904 105 Q HN 0.682 nan 8.270 nan 0.000 0.422 106 G N 0.383 109.209 108.800 0.043 0.000 2.476 106 G HA2 -0.359 3.602 3.960 0.001 0.000 0.218 106 G HA3 -0.359 3.602 3.960 0.001 0.000 0.218 106 G C 1.437 176.389 174.900 0.086 0.000 1.164 106 G CA 1.529 46.663 45.100 0.056 0.000 0.768 106 G HN 0.426 nan 8.290 nan 0.000 0.560 107 T N 0.146 114.764 114.554 0.106 0.000 2.857 107 T HA 0.012 4.362 4.350 0.001 0.000 0.266 107 T C 2.484 177.290 174.700 0.177 0.000 1.048 107 T CA 1.070 63.267 62.100 0.161 0.000 1.139 107 T CB -0.240 68.749 68.868 0.202 0.000 0.874 107 T HN 0.254 nan 8.240 nan 0.000 0.455 108 I N 0.740 121.400 120.570 0.150 0.000 2.226 108 I HA -0.093 4.077 4.170 0.001 0.000 0.245 108 I C 2.323 178.509 176.117 0.116 0.000 1.100 108 I CA 0.922 62.310 61.300 0.148 0.000 1.374 108 I CB -0.357 37.704 38.000 0.102 0.000 1.057 108 I HN 0.283 nan 8.210 nan 0.000 0.413 109 L N 0.972 122.250 121.223 0.092 0.000 2.056 109 L HA -0.111 4.230 4.340 0.001 0.000 0.207 109 L C 2.541 179.460 176.870 0.082 0.000 1.078 109 L CA 2.069 56.953 54.840 0.074 0.000 0.749 109 L CB -0.803 41.289 42.059 0.056 0.000 0.901 109 L HN 0.183 nan 8.230 nan 0.000 0.433 110 A N -0.490 122.394 122.820 0.106 0.000 1.902 110 A HA -0.151 4.170 4.320 0.001 0.000 0.217 110 A C 2.161 179.841 177.584 0.160 0.000 1.181 110 A CA 1.813 53.924 52.037 0.124 0.000 0.623 110 A CB -0.770 18.342 19.000 0.186 0.000 0.818 110 A HN 0.425 nan 8.150 nan 0.000 0.443 111 L N -0.324 121.003 121.223 0.174 0.000 1.994 111 L HA -0.142 4.199 4.340 0.001 0.000 0.208 111 L C 2.701 179.643 176.870 0.120 0.000 1.071 111 L CA 1.626 56.558 54.840 0.153 0.000 0.745 111 L CB -1.474 40.644 42.059 0.099 0.000 0.892 111 L HN 0.261 nan 8.230 nan 0.000 0.431 112 V N 0.413 120.389 119.914 0.103 0.000 2.332 112 V HA -0.246 3.875 4.120 0.001 0.000 0.248 112 V C 2.695 178.824 176.094 0.059 0.000 1.055 112 V CA 1.934 64.282 62.300 0.081 0.000 1.038 112 V CB -1.318 30.550 31.823 0.074 0.000 0.651 112 V HN 0.580 nan 8.190 nan 0.000 0.450 113 G N -0.505 108.326 108.800 0.053 0.000 2.433 113 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 113 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 113 G C 1.803 176.714 174.900 0.018 0.000 1.186 113 G CA 1.119 46.234 45.100 0.025 0.000 0.779 113 G HN 0.620 nan 8.290 nan 0.000 0.543 114 A N 0.761 123.603 122.820 0.037 0.000 1.883 114 A HA -0.153 4.167 4.320 0.001 0.000 0.217 114 A C 2.141 179.756 177.584 0.052 0.000 1.186 114 A CA 2.230 54.289 52.037 0.038 0.000 0.624 114 A CB -0.673 18.409 19.000 0.137 0.000 0.822 114 A HN 0.376 nan 8.150 nan 0.000 0.444 115 D N -0.530 119.917 120.400 0.078 0.000 2.117 115 D HA -0.103 4.538 4.640 0.001 0.000 0.197 115 D C 2.080 178.390 176.300 0.017 0.000 0.987 115 D CA 1.577 55.618 54.000 0.069 0.000 0.829 115 D CB -0.418 40.445 40.800 0.104 0.000 0.961 115 D HN 0.359 nan 8.370 nan 0.000 0.460 116 G N 0.908 109.711 108.800 0.004 0.000 2.418 116 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 116 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 116 G C 1.993 176.878 174.900 -0.025 0.000 1.158 116 G CA 0.494 45.578 45.100 -0.028 0.000 0.771 116 G HN 0.340 nan 8.290 nan 0.000 0.545 117 I N 0.374 120.935 120.570 -0.015 0.000 2.226 117 I HA -0.172 3.998 4.170 0.001 0.000 0.245 117 I C 2.777 178.886 176.117 -0.013 0.000 1.100 117 I CA 1.216 62.507 61.300 -0.016 0.000 1.374 117 I CB -0.143 37.848 38.000 -0.015 0.000 1.057 117 I HN 0.233 nan 8.210 nan 0.000 0.413 118 M N 0.558 120.152 119.600 -0.010 0.000 2.108 118 M HA -0.234 4.246 4.480 0.001 0.000 0.261 118 M C 2.139 178.436 176.300 -0.006 0.000 1.066 118 M CA 1.969 57.256 55.300 -0.022 0.000 1.107 118 M CB 0.071 32.660 32.600 -0.018 0.000 1.356 118 M HN 0.106 nan 8.290 nan 0.000 0.406 119 I N 0.028 120.610 120.570 0.020 0.000 2.277 119 I HA -0.057 4.113 4.170 0.001 0.000 0.243 119 I C 2.706 178.863 176.117 0.067 0.000 1.094 119 I CA 1.424 62.789 61.300 0.108 0.000 1.393 119 I CB -2.245 35.820 38.000 0.109 0.000 1.078 119 I HN 0.383 nan 8.210 nan 0.000 0.417 120 G N 0.559 109.349 108.800 -0.016 0.000 2.491 120 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 120 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 120 G C 1.717 176.524 174.900 -0.154 0.000 1.180 120 G CA 1.615 46.666 45.100 -0.083 0.000 0.774 120 G HN 0.284 nan 8.290 nan 0.000 0.562 121 T N 0.642 115.129 114.554 -0.111 0.000 2.759 121 T HA -0.046 4.304 4.350 0.001 0.000 0.269 121 T C 2.418 177.026 174.700 -0.153 0.000 1.042 121 T CA 1.684 63.713 62.100 -0.120 0.000 1.140 121 T CB -0.461 68.439 68.868 0.052 0.000 0.864 121 T HN 0.377 nan 8.240 nan 0.000 0.455 122 G N 0.805 109.547 108.800 -0.097 0.000 2.421 122 G HA2 -0.080 3.880 3.960 0.001 0.000 0.217 122 G HA3 -0.080 3.880 3.960 0.001 0.000 0.217 122 G C 1.486 176.220 174.900 -0.276 0.000 1.143 122 G CA 0.597 45.641 45.100 -0.093 0.000 0.784 122 G HN 0.440 nan 8.290 nan 0.000 0.541 123 L N 0.940 121.891 121.223 -0.453 0.000 2.027 123 L HA 0.041 4.381 4.340 0.001 0.000 0.206 123 L C 2.878 179.429 176.870 -0.531 0.000 1.074 123 L CA 1.420 55.750 54.840 -0.850 0.000 0.745 123 L CB -0.717 41.052 42.059 -0.484 0.000 0.898 123 L HN 0.061 nan 8.230 nan 0.000 0.433 124 V N 0.607 120.230 119.914 -0.485 0.000 2.252 124 V HA -0.309 3.811 4.120 0.001 0.000 0.249 124 V C 2.666 178.451 176.094 -0.515 0.000 1.056 124 V CA 2.088 64.025 62.300 -0.605 0.000 1.022 124 V CB -1.831 29.359 31.823 -1.054 0.000 0.641 124 V HN 0.656 nan 8.190 nan 0.000 0.445 125 G N -0.525 108.028 108.800 -0.412 0.000 2.476 125 G HA2 -0.282 3.679 3.960 0.001 0.000 0.218 125 G HA3 -0.282 3.679 3.960 0.001 0.000 0.218 125 G C 1.740 176.712 174.900 0.120 0.000 1.164 125 G CA 1.227 46.314 45.100 -0.022 0.000 0.768 125 G HN 0.677 nan 8.290 nan 0.000 0.560 126 A N 0.106 123.014 122.820 0.147 0.000 2.019 126 A HA 0.163 4.484 4.320 0.001 0.000 0.219 126 A C 2.232 179.839 177.584 0.038 0.000 1.164 126 A CA 1.158 53.302 52.037 0.178 0.000 0.644 126 A CB -0.219 18.857 19.000 0.126 0.000 0.805 126 A HN 0.390 nan 8.150 nan 0.000 0.449 127 L N -0.533 120.655 121.223 -0.058 0.000 2.640 127 L HA 0.087 4.428 4.340 0.001 0.000 0.230 127 L C 0.225 177.094 176.870 -0.002 0.000 1.123 127 L CA -0.248 54.574 54.840 -0.030 0.000 0.900 127 L CB -0.170 41.827 42.059 -0.104 0.000 1.146 127 L HN 0.094 nan 8.230 nan 0.000 0.484 128 T N 0.338 114.887 114.554 -0.009 0.000 2.919 128 T HA 0.062 4.413 4.350 0.001 0.000 0.302 128 T C 1.196 175.964 174.700 0.113 0.000 1.031 128 T CA 0.041 62.178 62.100 0.061 0.000 1.127 128 T CB 1.493 70.446 68.868 0.142 0.000 0.952 128 T HN 0.171 nan 8.240 nan 0.000 0.540 129 K N 1.261 121.750 120.400 0.150 0.000 2.262 129 K HA 0.100 4.421 4.320 0.001 0.000 0.200 129 K C 0.359 177.064 176.600 0.176 0.000 1.049 129 K CA 0.372 56.771 56.287 0.187 0.000 0.979 129 K CB 0.401 32.982 32.500 0.135 0.000 0.773 129 K HN 0.308 nan 8.250 nan 0.000 0.474 130 V N 2.988 122.965 119.914 0.106 0.000 2.338 130 V HA -0.042 4.079 4.120 0.001 0.000 0.255 130 V C 0.778 176.866 176.094 -0.011 0.000 1.082 130 V CA -0.176 62.093 62.300 -0.052 0.000 0.951 130 V CB -0.280 31.262 31.823 -0.469 0.000 1.102 130 V HN 0.230 nan 8.190 nan 0.000 0.489 131 Y N 4.251 124.529 120.300 -0.037 0.000 2.108 131 Y HA -0.386 4.164 4.550 0.001 0.000 0.274 131 Y C 2.657 178.571 175.900 0.023 0.000 1.229 131 Y CA 2.559 60.633 58.100 -0.043 0.000 1.129 131 Y CB -0.158 38.367 38.460 0.108 0.000 0.946 131 Y HN 0.599 nan 8.280 nan 0.000 0.509 132 S N -1.210 114.529 115.700 0.064 0.000 2.368 132 S HA -0.206 4.265 4.470 0.001 0.000 0.225 132 S C 1.887 176.618 174.600 0.218 0.000 1.030 132 S CA 1.446 59.722 58.200 0.127 0.000 0.999 132 S CB -0.626 62.619 63.200 0.075 0.000 0.844 132 S HN 0.578 nan 8.310 nan 0.000 0.459 133 Y N 1.925 122.261 120.300 0.059 0.000 2.224 133 Y HA 0.017 4.567 4.550 0.001 0.000 0.289 133 Y C 2.425 178.363 175.900 0.062 0.000 1.146 133 Y CA 0.742 58.869 58.100 0.046 0.000 1.182 133 Y CB -1.033 37.500 38.460 0.121 0.000 0.983 133 Y HN 0.291 nan 8.280 nan 0.000 0.524 134 R N -0.869 119.699 120.500 0.114 0.000 2.154 134 R HA -0.214 4.126 4.340 0.001 0.000 0.248 134 R C 1.863 178.136 176.300 -0.045 0.000 1.155 134 R CA 1.931 58.027 56.100 -0.008 0.000 0.979 134 R CB -0.728 29.304 30.300 -0.447 0.000 0.869 134 R HN 0.256 nan 8.270 nan 0.000 0.452 135 F N -0.549 119.499 119.950 0.163 0.000 2.456 135 F HA -0.038 4.490 4.527 0.001 0.000 0.298 135 F C 2.177 178.100 175.800 0.206 0.000 1.104 135 F CA 0.359 58.469 58.000 0.183 0.000 1.435 135 F CB -0.293 38.710 39.000 0.006 0.000 1.078 135 F HN -0.220 nan 8.300 nan 0.000 0.546 136 V N -1.156 118.869 119.914 0.185 0.000 2.283 136 V HA -0.279 3.841 4.120 0.001 0.000 0.243 136 V C 2.031 178.067 176.094 -0.097 0.000 1.039 136 V CA 1.638 63.913 62.300 -0.041 0.000 1.016 136 V CB -0.837 30.795 31.823 -0.319 0.000 0.650 136 V HN 0.388 nan 8.190 nan 0.000 0.449 137 W N -1.033 120.301 121.300 0.057 0.000 2.342 137 W HA -0.221 4.440 4.660 0.001 0.000 0.297 137 W C 2.460 178.941 176.519 -0.063 0.000 1.213 137 W CA 1.227 58.557 57.345 -0.025 0.000 1.251 137 W CB -0.580 28.849 29.460 -0.051 0.000 1.136 137 W HN 0.387 nan 8.180 nan 0.000 0.526 138 W N 1.201 122.490 121.300 -0.018 0.000 2.358 138 W HA -0.228 4.433 4.660 0.002 0.000 0.303 138 W C 2.350 178.839 176.519 -0.049 0.000 1.208 138 W CA 2.884 60.117 57.345 -0.185 0.000 1.274 138 W CB -0.637 28.748 29.460 -0.124 0.000 1.138 138 W HN -0.133 nan 8.180 nan 0.000 0.515 139 A N 0.501 123.430 122.820 0.182 0.000 1.877 139 A HA -0.181 4.140 4.320 0.001 0.000 0.216 139 A C 1.943 179.420 177.584 -0.179 0.000 1.186 139 A CA 1.990 54.008 52.037 -0.032 0.000 0.620 139 A CB -0.957 18.134 19.000 0.151 0.000 0.822 139 A HN 0.299 nan 8.150 nan 0.000 0.443 140 I N -0.137 120.372 120.570 -0.101 0.000 2.179 140 I HA -0.175 3.996 4.170 0.001 0.000 0.242 140 I C 2.767 178.813 176.117 -0.118 0.000 1.088 140 I CA 1.920 63.167 61.300 -0.088 0.000 1.357 140 I CB -1.513 36.471 38.000 -0.027 0.000 1.051 140 I HN 0.423 nan 8.210 nan 0.000 0.409 141 S N 0.387 116.000 115.700 -0.145 0.000 2.370 141 S HA -0.195 4.276 4.470 0.001 0.000 0.226 141 S C 2.058 176.497 174.600 -0.269 0.000 1.033 141 S CA 2.365 60.452 58.200 -0.189 0.000 1.011 141 S CB -0.275 62.783 63.200 -0.238 0.000 0.852 141 S HN 0.512 nan 8.310 nan 0.000 0.457 142 T N 1.836 116.107 114.554 -0.471 0.000 2.821 142 T HA 0.102 4.452 4.350 0.001 0.000 0.267 142 T C 2.085 176.643 174.700 -0.237 0.000 1.046 142 T CA 1.130 62.953 62.100 -0.462 0.000 1.139 142 T CB -0.649 67.713 68.868 -0.843 0.000 0.871 142 T HN 0.532 nan 8.240 nan 0.000 0.454 143 A N 1.619 124.322 122.820 -0.196 0.000 1.902 143 A HA 0.119 4.440 4.320 0.001 0.000 0.217 143 A C 2.654 180.222 177.584 -0.026 0.000 1.181 143 A CA 1.843 53.825 52.037 -0.091 0.000 0.623 143 A CB -1.134 17.816 19.000 -0.083 0.000 0.818 143 A HN 0.506 nan 8.150 nan 0.000 0.443 144 A N -0.559 122.238 122.820 -0.038 0.000 1.877 144 A HA -0.168 4.153 4.320 0.001 0.000 0.216 144 A C 2.310 179.945 177.584 0.084 0.000 1.186 144 A CA 1.989 54.039 52.037 0.021 0.000 0.620 144 A CB -0.598 18.396 19.000 -0.010 0.000 0.822 144 A HN 0.617 nan 8.150 nan 0.000 0.443 145 M N -0.398 119.218 119.600 0.026 0.000 2.080 145 M HA -0.147 4.334 4.480 0.001 0.000 0.260 145 M C 2.005 178.351 176.300 0.076 0.000 1.068 145 M CA 1.790 57.133 55.300 0.071 0.000 1.109 145 M CB -0.375 32.244 32.600 0.032 0.000 1.342 145 M HN 0.433 nan 8.290 nan 0.000 0.405 146 L N -0.770 120.482 121.223 0.047 0.000 2.042 146 L HA -0.270 4.071 4.340 0.001 0.000 0.210 146 L C 2.575 179.507 176.870 0.104 0.000 1.076 146 L CA 1.721 56.597 54.840 0.060 0.000 0.749 146 L CB -1.077 41.007 42.059 0.042 0.000 0.893 146 L HN 0.390 nan 8.230 nan 0.000 0.432 147 Y N 0.628 120.938 120.300 0.017 0.000 2.207 147 Y HA -0.253 4.298 4.550 0.001 0.000 0.287 147 Y C 2.322 178.262 175.900 0.066 0.000 1.156 147 Y CA 1.561 59.679 58.100 0.030 0.000 1.182 147 Y CB -0.116 38.337 38.460 -0.012 0.000 0.979 147 Y HN 0.041 nan 8.280 nan 0.000 0.521 148 I N -0.502 120.098 120.570 0.050 0.000 2.353 148 I HA -0.290 3.881 4.170 0.001 0.000 0.248 148 I C 2.102 178.102 176.117 -0.195 0.000 1.119 148 I CA 1.023 62.279 61.300 -0.073 0.000 1.417 148 I CB -0.305 37.711 38.000 0.027 0.000 1.078 148 I HN 0.208 nan 8.210 nan 0.000 0.421 149 L N -0.813 120.335 121.223 -0.126 0.000 2.156 149 L HA -0.206 4.135 4.340 0.001 0.000 0.208 149 L C 2.620 179.418 176.870 -0.119 0.000 1.095 149 L CA 1.181 55.916 54.840 -0.174 0.000 0.770 149 L CB -0.791 41.193 42.059 -0.126 0.000 0.914 149 L HN 0.237 nan 8.230 nan 0.000 0.439 150 Y N 0.847 121.060 120.300 -0.146 0.000 2.097 150 Y HA -0.270 4.281 4.550 0.001 0.000 0.282 150 Y C 2.478 178.360 175.900 -0.029 0.000 1.152 150 Y CA 1.952 60.050 58.100 -0.004 0.000 1.136 150 Y CB -0.249 38.195 38.460 -0.027 0.000 0.975 150 Y HN -0.173 nan 8.280 nan 0.000 0.498 151 V N 0.615 120.492 119.914 -0.061 0.000 2.343 151 V HA -0.340 3.780 4.120 0.001 0.000 0.247 151 V C 2.446 178.383 176.094 -0.262 0.000 1.051 151 V CA 2.063 64.280 62.300 -0.139 0.000 1.036 151 V CB -0.874 30.797 31.823 -0.254 0.000 0.654 151 V HN 0.456 nan 8.190 nan 0.000 0.451 152 L N -1.427 119.543 121.223 -0.421 0.000 1.989 152 L HA -0.202 4.139 4.340 0.001 0.000 0.211 152 L C 2.397 179.201 176.870 -0.110 0.000 1.071 152 L CA 1.991 56.554 54.840 -0.460 0.000 0.749 152 L CB -0.665 41.136 42.059 -0.430 0.000 0.890 152 L HN 0.297 nan 8.230 nan 0.000 0.431 153 F N -0.054 119.672 119.950 -0.373 0.000 2.084 153 F HA -0.206 4.322 4.527 0.001 0.000 0.296 153 F C 2.125 177.596 175.800 -0.549 0.000 1.111 153 F CA 1.681 59.362 58.000 -0.531 0.000 1.224 153 F CB -0.148 38.315 39.000 -0.894 0.000 0.991 153 F HN -0.139 nan 8.300 nan 0.000 0.471 154 F N -0.617 119.265 119.950 -0.112 0.000 2.374 154 F HA 0.222 4.750 4.527 0.001 0.000 0.291 154 F C 2.485 178.217 175.800 -0.113 0.000 1.084 154 F CA 0.859 58.741 58.000 -0.196 0.000 1.413 154 F CB -1.375 37.367 39.000 -0.430 0.000 1.099 154 F HN -0.030 nan 8.300 nan 0.000 0.534 155 G N -0.356 108.502 108.800 0.097 0.000 2.425 155 G HA2 -0.159 3.801 3.960 0.001 0.000 0.213 155 G HA3 -0.159 3.801 3.960 0.001 0.000 0.213 155 G C 1.548 176.571 174.900 0.206 0.000 1.201 155 G CA 0.340 45.536 45.100 0.159 0.000 0.799 155 G HN 0.116 nan 8.290 nan 0.000 0.534 156 F N 2.004 121.898 119.950 -0.094 0.000 2.126 156 F HA -0.049 4.479 4.527 0.001 0.000 0.299 156 F C 3.113 178.696 175.800 -0.362 0.000 1.096 156 F CA 1.434 59.288 58.000 -0.242 0.000 1.255 156 F CB -1.081 37.809 39.000 -0.184 0.000 0.997 156 F HN 0.058 nan 8.300 nan 0.000 0.479 157 T N -1.142 113.467 114.554 0.091 0.000 2.699 157 T HA -0.259 4.092 4.350 0.001 0.000 0.268 157 T C 2.349 177.008 174.700 -0.069 0.000 1.036 157 T CA 1.768 63.902 62.100 0.057 0.000 1.147 157 T CB -0.645 68.186 68.868 -0.063 0.000 0.862 157 T HN 0.290 nan 8.240 nan 0.000 0.446 158 S N 0.533 116.202 115.700 -0.052 0.000 2.370 158 S HA -0.168 4.302 4.470 0.001 0.000 0.226 158 S C 2.073 176.610 174.600 -0.104 0.000 1.033 158 S CA 1.673 59.842 58.200 -0.053 0.000 1.011 158 S CB -0.242 62.949 63.200 -0.014 0.000 0.852 158 S HN 0.311 nan 8.310 nan 0.000 0.457 159 K N 1.172 121.473 120.400 -0.165 0.000 2.097 159 K HA 0.168 4.488 4.320 0.001 0.000 0.206 159 K C 2.005 178.442 176.600 -0.270 0.000 1.049 159 K CA 1.299 57.444 56.287 -0.237 0.000 0.933 159 K CB -0.712 31.568 32.500 -0.366 0.000 0.717 159 K HN 0.401 nan 8.250 nan 0.000 0.442 160 A N 0.103 122.719 122.820 -0.342 0.000 2.066 160 A HA -0.077 4.244 4.320 0.001 0.000 0.218 160 A C 1.781 179.287 177.584 -0.130 0.000 1.157 160 A CA 1.390 53.252 52.037 -0.291 0.000 0.670 160 A CB -0.363 18.427 19.000 -0.350 0.000 0.804 160 A HN 0.275 nan 8.150 nan 0.000 0.453 161 E N 0.345 120.485 120.200 -0.100 0.000 2.338 161 E HA -0.086 4.265 4.350 0.001 0.000 0.197 161 E C 2.081 178.646 176.600 -0.058 0.000 1.007 161 E CA 1.137 57.502 56.400 -0.059 0.000 0.849 161 E CB -0.189 29.483 29.700 -0.047 0.000 0.774 161 E HN 0.748 nan 8.360 nan 0.000 0.506 162 S N -1.124 114.530 115.700 -0.076 0.000 2.548 162 S HA 0.133 4.604 4.470 0.001 0.000 0.215 162 S C 0.885 175.450 174.600 -0.058 0.000 0.976 162 S CA -0.208 57.954 58.200 -0.063 0.000 0.908 162 S CB 0.109 63.267 63.200 -0.070 0.000 0.781 162 S HN -0.043 nan 8.310 nan 0.000 0.519 163 M N 2.640 122.201 119.600 -0.066 0.000 2.369 163 M HA 0.385 4.866 4.480 0.001 0.000 0.291 163 M C 0.662 176.943 176.300 -0.031 0.000 1.178 163 M CA -0.481 54.789 55.300 -0.050 0.000 0.996 163 M CB 0.416 32.979 32.600 -0.061 0.000 1.472 163 M HN 0.325 nan 8.290 nan 0.000 0.496 164 R N 1.182 121.671 120.500 -0.019 0.000 2.694 164 R HA 0.203 4.544 4.340 0.001 0.000 0.268 164 R C -1.925 174.369 176.300 -0.011 0.000 1.061 164 R CA -1.128 54.965 56.100 -0.012 0.000 1.133 164 R CB -0.462 29.836 30.300 -0.003 0.000 1.020 164 R HN 0.323 nan 8.270 nan 0.000 0.475 165 P HA -0.282 nan 4.420 nan 0.000 0.219 165 P C 0.606 177.900 177.300 -0.010 0.000 1.158 165 P CA 1.752 64.846 63.100 -0.010 0.000 0.895 165 P CB 0.045 31.739 31.700 -0.010 0.000 0.792 166 E N -0.587 119.608 120.200 -0.009 0.000 2.085 166 E HA -0.126 4.225 4.350 0.001 0.000 0.194 166 E C 2.141 178.729 176.600 -0.020 0.000 0.994 166 E CA 1.258 57.650 56.400 -0.013 0.000 0.801 166 E CB -0.467 29.231 29.700 -0.003 0.000 0.743 166 E HN 0.090 nan 8.360 nan 0.000 0.453 167 V N 1.156 121.061 119.914 -0.015 0.000 2.307 167 V HA -0.241 3.880 4.120 0.001 0.000 0.245 167 V C 2.311 178.419 176.094 0.023 0.000 1.045 167 V CA 1.746 64.037 62.300 -0.014 0.000 1.024 167 V CB -0.738 31.074 31.823 -0.018 0.000 0.651 167 V HN 0.320 nan 8.190 nan 0.000 0.449 168 A N 1.036 123.867 122.820 0.017 0.000 1.883 168 A HA -0.243 4.078 4.320 0.001 0.000 0.217 168 A C 2.565 180.187 177.584 0.063 0.000 1.186 168 A CA 2.645 54.712 52.037 0.051 0.000 0.624 168 A CB -0.886 18.121 19.000 0.013 0.000 0.822 168 A HN 0.685 nan 8.150 nan 0.000 0.444 169 S N -0.785 114.920 115.700 0.008 0.000 2.356 169 S HA -0.158 4.312 4.470 0.001 0.000 0.223 169 S C 1.885 176.453 174.600 -0.052 0.000 1.032 169 S CA 1.921 60.107 58.200 -0.024 0.000 1.005 169 S CB -1.338 61.843 63.200 -0.031 0.000 0.867 169 S HN 0.513 nan 8.310 nan 0.000 0.449 170 T N 2.002 116.525 114.554 -0.052 0.000 2.708 170 T HA -0.030 4.320 4.350 0.001 0.000 0.266 170 T C 1.347 175.975 174.700 -0.119 0.000 1.037 170 T CA 1.435 63.472 62.100 -0.106 0.000 1.146 170 T CB -0.691 68.100 68.868 -0.128 0.000 0.865 170 T HN 0.438 nan 8.240 nan 0.000 0.435 171 F N 2.649 122.517 119.950 -0.136 0.000 2.126 171 F HA -0.134 4.394 4.527 0.001 0.000 0.299 171 F C 2.051 177.783 175.800 -0.113 0.000 1.096 171 F CA 1.214 59.146 58.000 -0.113 0.000 1.255 171 F CB -0.235 38.719 39.000 -0.076 0.000 0.997 171 F HN -0.106 nan 8.300 nan 0.000 0.479 172 K N 0.271 120.496 120.400 -0.291 0.000 2.057 172 K HA -0.095 4.226 4.320 0.001 0.000 0.207 172 K C 2.257 178.653 176.600 -0.339 0.000 1.049 172 K CA 1.522 57.603 56.287 -0.344 0.000 0.931 172 K CB -1.036 31.375 32.500 -0.148 0.000 0.714 172 K HN 0.292 nan 8.250 nan 0.000 0.440 173 V N 1.874 121.631 119.914 -0.262 0.000 2.307 173 V HA -0.193 3.927 4.120 0.001 0.000 0.245 173 V C 2.472 178.401 176.094 -0.276 0.000 1.045 173 V CA 1.322 63.490 62.300 -0.220 0.000 1.024 173 V CB -0.466 31.253 31.823 -0.173 0.000 0.651 173 V HN 0.167 nan 8.190 nan 0.000 0.449 174 L N -0.324 120.671 121.223 -0.380 0.000 2.046 174 L HA -0.191 4.149 4.340 0.001 0.000 0.208 174 L C 2.756 179.417 176.870 -0.348 0.000 1.077 174 L CA 1.844 56.430 54.840 -0.423 0.000 0.747 174 L CB -0.679 41.047 42.059 -0.554 0.000 0.896 174 L HN 0.259 nan 8.230 nan 0.000 0.432 175 R N 0.488 120.627 120.500 -0.602 0.000 2.096 175 R HA -0.192 4.148 4.340 0.001 0.000 0.240 175 R C 2.053 178.194 176.300 -0.265 0.000 1.139 175 R CA 1.995 57.752 56.100 -0.570 0.000 0.952 175 R CB -0.192 29.562 30.300 -0.909 0.000 0.854 175 R HN 0.455 nan 8.270 nan 0.000 0.436 176 N N -0.025 118.551 118.700 -0.206 0.000 2.270 176 N HA -0.107 4.634 4.740 0.001 0.000 0.181 176 N C 1.808 177.283 175.510 -0.059 0.000 1.016 176 N CA 1.058 54.059 53.050 -0.082 0.000 0.870 176 N CB -0.130 38.320 38.487 -0.062 0.000 0.979 176 N HN 0.092 nan 8.380 nan 0.000 0.431 177 V N 1.226 121.102 119.914 -0.063 0.000 2.379 177 V HA -0.174 3.946 4.120 0.001 0.000 0.245 177 V C 2.757 178.891 176.094 0.065 0.000 1.044 177 V CA 2.156 64.466 62.300 0.017 0.000 1.036 177 V CB -0.930 30.916 31.823 0.038 0.000 0.664 177 V HN 0.503 nan 8.190 nan 0.000 0.453 178 T N -1.822 112.737 114.554 0.009 0.000 2.857 178 T HA -0.117 4.233 4.350 0.001 0.000 0.266 178 T C 1.859 176.425 174.700 -0.224 0.000 1.048 178 T CA 1.640 63.681 62.100 -0.099 0.000 1.139 178 T CB -0.299 68.341 68.868 -0.379 0.000 0.874 178 T HN 0.180 nan 8.240 nan 0.000 0.455 179 V N 1.536 121.326 119.914 -0.206 0.000 2.287 179 V HA -0.139 3.982 4.120 0.001 0.000 0.248 179 V C 2.966 179.043 176.094 -0.029 0.000 1.053 179 V CA 1.790 63.995 62.300 -0.159 0.000 1.027 179 V CB -0.714 31.020 31.823 -0.148 0.000 0.646 179 V HN 0.439 nan 8.190 nan 0.000 0.447 180 V N -0.445 119.472 119.914 0.004 0.000 2.307 180 V HA -0.219 3.902 4.120 0.001 0.000 0.245 180 V C 2.275 178.449 176.094 0.134 0.000 1.045 180 V CA 1.864 64.193 62.300 0.048 0.000 1.024 180 V CB -0.520 31.323 31.823 0.033 0.000 0.651 180 V HN 0.416 nan 8.190 nan 0.000 0.449 181 L N -1.713 119.628 121.223 0.198 0.000 2.017 181 L HA -0.181 4.160 4.340 0.001 0.000 0.208 181 L C 2.523 179.665 176.870 0.453 0.000 1.073 181 L CA 1.864 56.890 54.840 0.311 0.000 0.745 181 L CB -0.635 41.638 42.059 0.357 0.000 0.894 181 L HN 0.386 nan 8.230 nan 0.000 0.432 182 W N 0.627 121.957 121.300 0.051 0.000 2.342 182 W HA -0.202 4.459 4.660 0.001 0.000 0.297 182 W C 3.014 179.579 176.519 0.076 0.000 1.213 182 W CA 1.482 58.795 57.345 -0.053 0.000 1.251 182 W CB -1.167 28.195 29.460 -0.164 0.000 1.136 182 W HN 0.255 nan 8.180 nan 0.000 0.526 183 S N -0.668 115.212 115.700 0.299 0.000 2.515 183 S HA 0.104 4.574 4.470 0.001 0.000 0.231 183 S C 1.801 176.532 174.600 0.220 0.000 0.987 183 S CA 0.804 59.128 58.200 0.205 0.000 0.936 183 S CB -0.598 62.673 63.200 0.119 0.000 0.766 183 S HN 0.141 nan 8.310 nan 0.000 0.528 184 A N 0.389 123.363 122.820 0.257 0.000 2.021 184 A HA 0.227 4.548 4.320 0.001 0.000 0.216 184 A C 1.740 179.435 177.584 0.184 0.000 1.163 184 A CA 0.371 52.509 52.037 0.168 0.000 0.676 184 A CB -0.726 18.326 19.000 0.087 0.000 0.818 184 A HN 0.480 nan 8.150 nan 0.000 0.453 185 Y N 0.926 121.300 120.300 0.125 0.000 2.114 185 Y HA -0.115 4.436 4.550 0.002 0.000 0.284 185 Y C -0.032 176.081 175.900 0.355 0.000 1.143 185 Y CA 1.910 60.149 58.100 0.231 0.000 1.135 185 Y CB -1.470 36.993 38.460 0.005 0.000 0.980 185 Y HN 0.321 nan 8.280 nan 0.000 0.499 186 P HA -0.121 nan 4.420 nan 0.000 0.220 186 P C 1.682 179.410 177.300 0.714 0.000 1.148 186 P CA 1.588 65.011 63.100 0.539 0.000 0.803 186 P CB 0.017 31.867 31.700 0.251 0.000 0.782 187 V N 0.160 120.345 119.914 0.451 0.000 2.323 187 V HA -0.159 3.961 4.120 0.001 0.000 0.244 187 V C 2.858 179.098 176.094 0.244 0.000 1.041 187 V CA 1.449 63.945 62.300 0.326 0.000 1.025 187 V CB -1.165 30.774 31.823 0.194 0.000 0.656 187 V HN -0.071 nan 8.190 nan 0.000 0.451 188 V N -1.028 118.974 119.914 0.147 0.000 2.287 188 V HA -0.330 3.790 4.120 0.001 0.000 0.248 188 V C 2.039 178.234 176.094 0.168 0.000 1.053 188 V CA 2.615 64.887 62.300 -0.046 0.000 1.027 188 V CB -0.734 30.789 31.823 -0.500 0.000 0.646 188 V HN 0.771 nan 8.190 nan 0.000 0.447 189 W N 0.072 121.541 121.300 0.280 0.000 2.335 189 W HA -0.267 4.394 4.660 0.001 0.000 0.311 189 W C 2.298 178.975 176.519 0.262 0.000 1.213 189 W CA 2.021 59.621 57.345 0.425 0.000 1.274 189 W CB -0.320 29.495 29.460 0.591 0.000 1.148 189 W HN 0.204 nan 8.180 nan 0.000 0.498 190 L N 1.337 122.957 121.223 0.662 0.000 2.042 190 L HA -0.163 4.178 4.340 0.001 0.000 0.210 190 L C 2.186 179.141 176.870 0.141 0.000 1.076 190 L CA 2.359 57.381 54.840 0.303 0.000 0.749 190 L CB -0.870 41.165 42.059 -0.040 0.000 0.893 190 L HN 0.315 nan 8.230 nan 0.000 0.432 191 I N -3.439 117.196 120.570 0.110 0.000 3.793 191 I HA 0.369 4.539 4.170 0.001 0.000 0.315 191 I C 1.096 177.231 176.117 0.030 0.000 1.275 191 I CA 0.103 61.434 61.300 0.051 0.000 1.214 191 I CB -0.766 37.251 38.000 0.027 0.000 1.018 191 I HN 0.111 nan 8.210 nan 0.000 0.439 192 G N 1.125 109.933 108.800 0.013 0.000 2.583 192 G HA2 0.259 4.220 3.960 0.001 0.000 0.280 192 G HA3 0.259 4.220 3.960 0.001 0.000 0.280 192 G C 0.876 175.768 174.900 -0.014 0.000 1.376 192 G CA 0.199 45.295 45.100 -0.006 0.000 1.043 192 G HN 0.290 nan 8.290 nan 0.000 0.538 193 S N -1.134 114.577 115.700 0.019 0.000 2.469 193 S HA -0.088 4.382 4.470 0.001 0.000 0.238 193 S C 1.600 176.225 174.600 0.041 0.000 0.998 193 S CA 1.763 60.001 58.200 0.064 0.000 0.957 193 S CB -0.132 63.125 63.200 0.095 0.000 0.764 193 S HN 0.548 nan 8.310 nan 0.000 0.514 194 E N 1.409 121.461 120.200 -0.247 0.000 2.299 194 E HA 0.282 4.633 4.350 0.001 0.000 0.193 194 E C 1.462 177.529 176.600 -0.889 0.000 0.998 194 E CA 0.747 56.773 56.400 -0.624 0.000 0.851 194 E CB -0.252 28.663 29.700 -1.308 0.000 0.795 194 E HN 0.639 nan 8.360 nan 0.000 0.492 195 G N 0.157 108.599 108.800 -0.595 0.000 3.341 195 G HA2 0.531 4.492 3.960 0.001 0.000 0.177 195 G HA3 0.531 4.492 3.960 0.001 0.000 0.177 195 G C -0.703 174.331 174.900 0.223 0.000 1.236 195 G CA -0.254 44.685 45.100 -0.268 0.000 0.888 195 G HN 0.176 nan 8.290 nan 0.000 0.644 196 A N 0.412 123.436 122.820 0.340 0.000 2.444 196 A HA 0.493 4.814 4.320 0.001 0.000 0.287 196 A C 1.204 178.890 177.584 0.170 0.000 1.195 196 A CA 0.449 52.665 52.037 0.298 0.000 0.858 196 A CB -0.415 18.670 19.000 0.141 0.000 1.117 196 A HN 1.364 nan 8.150 nan 0.000 0.521 197 G N 2.731 111.637 108.800 0.177 0.000 3.100 197 G HA2 0.165 4.125 3.960 0.001 0.000 0.246 197 G HA3 0.165 4.125 3.960 0.001 0.000 0.246 197 G C 0.764 175.702 174.900 0.064 0.000 0.898 197 G CA 0.157 45.320 45.100 0.105 0.000 1.934 197 G HN 0.785 nan 8.290 nan 0.000 0.600 198 I N -0.492 120.109 120.570 0.052 0.000 2.202 198 I HA -0.070 4.101 4.170 0.001 0.000 0.242 198 I C 0.890 177.019 176.117 0.020 0.000 1.091 198 I CA 0.634 61.952 61.300 0.030 0.000 1.368 198 I CB -0.167 37.845 38.000 0.020 0.000 1.058 198 I HN -0.014 nan 8.210 nan 0.000 0.410 199 V N 3.262 123.185 119.914 0.015 0.000 2.439 199 V HA 0.252 4.372 4.120 0.001 0.000 0.282 199 V C -1.957 174.148 176.094 0.018 0.000 1.039 199 V CA -1.669 60.633 62.300 0.004 0.000 0.913 199 V CB 0.885 32.694 31.823 -0.023 0.000 0.983 199 V HN 0.083 nan 8.190 nan 0.000 0.460 200 P HA 0.029 nan 4.420 nan 0.000 0.269 200 P C 0.754 178.091 177.300 0.062 0.000 1.215 200 P CA -0.330 62.798 63.100 0.046 0.000 0.780 200 P CB 1.106 32.835 31.700 0.049 0.000 0.898 201 L N 2.528 123.805 121.223 0.089 0.000 2.189 201 L HA -0.186 4.154 4.340 0.001 0.000 0.214 201 L C 2.120 179.079 176.870 0.150 0.000 1.097 201 L CA 1.759 56.678 54.840 0.132 0.000 0.764 201 L CB -1.440 40.716 42.059 0.161 0.000 0.900 201 L HN 0.478 nan 8.230 nan 0.000 0.436 202 N N -0.084 118.701 118.700 0.140 0.000 2.039 202 N HA -0.214 4.527 4.740 0.001 0.000 0.193 202 N C 1.781 177.400 175.510 0.182 0.000 1.044 202 N CA 2.169 55.333 53.050 0.190 0.000 0.847 202 N CB -0.045 38.540 38.487 0.163 0.000 1.030 202 N HN 0.333 nan 8.380 nan 0.000 0.422 203 I N 1.909 122.526 120.570 0.078 0.000 2.315 203 I HA -0.108 4.063 4.170 0.001 0.000 0.248 203 I C 2.534 178.588 176.117 -0.106 0.000 1.117 203 I CA 0.812 62.093 61.300 -0.032 0.000 1.404 203 I CB -0.991 36.987 38.000 -0.037 0.000 1.071 203 I HN 0.308 nan 8.210 nan 0.000 0.419 204 E N 0.576 120.744 120.200 -0.054 0.000 2.058 204 E HA -0.236 4.114 4.350 0.001 0.000 0.194 204 E C 1.997 178.549 176.600 -0.081 0.000 0.997 204 E CA 2.108 58.439 56.400 -0.115 0.000 0.801 204 E CB -0.013 29.683 29.700 -0.006 0.000 0.746 204 E HN 0.457 nan 8.360 nan 0.000 0.450 205 T N 2.288 116.884 114.554 0.071 0.000 2.881 205 T HA -0.132 4.218 4.350 0.001 0.000 0.270 205 T C 1.673 176.387 174.700 0.023 0.000 1.068 205 T CA 0.749 62.930 62.100 0.135 0.000 1.131 205 T CB -0.106 68.853 68.868 0.151 0.000 0.871 205 T HN 0.178 nan 8.240 nan 0.000 0.479 206 L N 0.799 121.875 121.223 -0.245 0.000 2.109 206 L HA 0.073 4.414 4.340 0.001 0.000 0.207 206 L C 2.083 178.714 176.870 -0.400 0.000 1.086 206 L CA 1.513 55.943 54.840 -0.684 0.000 0.760 206 L CB -0.800 40.531 42.059 -1.214 0.000 0.910 206 L HN 0.322 nan 8.230 nan 0.000 0.437 207 L N -1.038 119.991 121.223 -0.324 0.000 2.017 207 L HA -0.236 4.105 4.340 0.001 0.000 0.208 207 L C 2.609 179.330 176.870 -0.248 0.000 1.073 207 L CA 1.162 55.809 54.840 -0.321 0.000 0.745 207 L CB -0.769 41.044 42.059 -0.409 0.000 0.894 207 L HN 0.110 nan 8.230 nan 0.000 0.432 208 F N -0.546 119.333 119.950 -0.119 0.000 2.126 208 F HA -0.267 4.261 4.527 0.002 0.000 0.299 208 F C 2.626 178.453 175.800 0.045 0.000 1.096 208 F CA 1.309 59.265 58.000 -0.073 0.000 1.255 208 F CB -0.587 38.445 39.000 0.053 0.000 0.997 208 F HN 0.050 nan 8.300 nan 0.000 0.479 209 M N -0.216 119.530 119.600 0.242 0.000 2.080 209 M HA -0.198 4.282 4.480 0.001 0.000 0.260 209 M C 2.071 178.414 176.300 0.071 0.000 1.068 209 M CA 1.715 57.132 55.300 0.195 0.000 1.109 209 M CB -0.390 32.281 32.600 0.118 0.000 1.342 209 M HN 0.032 nan 8.290 nan 0.000 0.405 210 V N 0.742 120.644 119.914 -0.020 0.000 2.427 210 V HA -0.262 3.858 4.120 0.001 0.000 0.248 210 V C 2.425 178.539 176.094 0.033 0.000 1.051 210 V CA 1.060 63.341 62.300 -0.033 0.000 1.048 210 V CB -0.790 30.972 31.823 -0.102 0.000 0.666 210 V HN 0.376 nan 8.190 nan 0.000 0.456 211 L N 0.162 121.408 121.223 0.038 0.000 2.005 211 L HA -0.126 4.214 4.340 0.001 0.000 0.207 211 L C 2.261 179.293 176.870 0.270 0.000 1.072 211 L CA 1.917 56.822 54.840 0.109 0.000 0.744 211 L CB -1.292 40.677 42.059 -0.151 0.000 0.895 211 L HN 0.321 nan 8.230 nan 0.000 0.433 212 D N -0.798 119.798 120.400 0.326 0.000 2.092 212 D HA -0.160 4.480 4.640 0.001 0.000 0.193 212 D C 2.347 178.774 176.300 0.213 0.000 0.994 212 D CA 1.341 55.550 54.000 0.348 0.000 0.828 212 D CB -0.351 40.726 40.800 0.461 0.000 0.963 212 D HN 0.132 nan 8.370 nan 0.000 0.450 213 V N 0.796 120.791 119.914 0.134 0.000 2.490 213 V HA -0.195 3.926 4.120 0.001 0.000 0.250 213 V C 2.454 178.624 176.094 0.127 0.000 1.061 213 V CA 1.617 63.970 62.300 0.088 0.000 1.064 213 V CB -0.410 31.426 31.823 0.022 0.000 0.670 213 V HN 0.130 nan 8.190 nan 0.000 0.461 214 S N 0.394 116.175 115.700 0.136 0.000 2.357 214 S HA -0.055 4.416 4.470 0.001 0.000 0.221 214 S C 2.168 176.897 174.600 0.215 0.000 1.031 214 S CA 1.222 59.513 58.200 0.152 0.000 0.982 214 S CB -0.405 62.872 63.200 0.128 0.000 0.853 214 S HN 0.633 nan 8.310 nan 0.000 0.458 215 A N 1.069 124.026 122.820 0.229 0.000 2.121 215 A HA -0.024 4.296 4.320 0.001 0.000 0.218 215 A C 1.876 179.576 177.584 0.193 0.000 1.154 215 A CA 1.193 53.374 52.037 0.241 0.000 0.679 215 A CB -0.121 18.984 19.000 0.174 0.000 0.795 215 A HN 0.459 nan 8.150 nan 0.000 0.458 216 K N -1.587 118.937 120.400 0.207 0.000 2.324 216 K HA 0.191 4.512 4.320 0.001 0.000 0.222 216 K C 1.719 178.528 176.600 0.348 0.000 1.107 216 K CA 0.671 57.085 56.287 0.212 0.000 0.873 216 K CB -0.253 32.361 32.500 0.190 0.000 1.270 216 K HN 0.078 nan 8.250 nan 0.000 0.456 217 V N 1.826 121.932 119.914 0.320 0.000 2.255 217 V HA -0.221 3.900 4.120 0.001 0.000 0.247 217 V C 2.342 178.666 176.094 0.383 0.000 1.051 217 V CA 2.403 64.932 62.300 0.381 0.000 1.018 217 V CB -1.262 30.660 31.823 0.165 0.000 0.641 217 V HN 0.603 nan 8.190 nan 0.000 0.445 218 G N -0.651 108.308 108.800 0.264 0.000 2.514 218 G HA2 -0.343 3.618 3.960 0.001 0.000 0.217 218 G HA3 -0.343 3.618 3.960 0.001 0.000 0.217 218 G C 1.538 176.582 174.900 0.240 0.000 1.198 218 G CA 1.229 46.457 45.100 0.213 0.000 0.780 218 G HN 0.451 nan 8.290 nan 0.000 0.565 219 F N 2.418 122.438 119.950 0.117 0.000 2.043 219 F HA -0.081 4.446 4.527 0.001 0.000 0.297 219 F C 2.667 178.489 175.800 0.037 0.000 1.121 219 F CA 2.111 60.154 58.000 0.070 0.000 1.199 219 F CB -0.752 38.304 39.000 0.094 0.000 0.968 219 F HN 0.137 nan 8.300 nan 0.000 0.478 220 G N 0.772 109.838 108.800 0.442 0.000 2.529 220 G HA2 -0.295 3.666 3.960 0.001 0.000 0.219 220 G HA3 -0.295 3.666 3.960 0.001 0.000 0.219 220 G C 1.842 176.749 174.900 0.013 0.000 1.177 220 G CA 1.343 46.481 45.100 0.064 0.000 0.773 220 G HN 0.469 nan 8.290 nan 0.000 0.573 221 L N 0.232 121.663 121.223 0.347 0.000 2.013 221 L HA -0.148 4.193 4.340 0.001 0.000 0.212 221 L C 2.888 179.808 176.870 0.084 0.000 1.073 221 L CA 0.779 55.810 54.840 0.318 0.000 0.753 221 L CB -0.390 41.838 42.059 0.282 0.000 0.890 221 L HN 0.153 nan 8.230 nan 0.000 0.432 222 I N -0.631 119.932 120.570 -0.010 0.000 2.226 222 I HA -0.279 3.891 4.170 0.001 0.000 0.245 222 I C 2.466 178.464 176.117 -0.198 0.000 1.100 222 I CA 1.485 62.718 61.300 -0.111 0.000 1.374 222 I CB -0.953 36.939 38.000 -0.179 0.000 1.057 222 I HN 0.270 nan 8.210 nan 0.000 0.413 223 L N 0.947 121.993 121.223 -0.294 0.000 2.007 223 L HA -0.088 4.253 4.340 0.001 0.000 0.205 223 L C 2.258 178.910 176.870 -0.363 0.000 1.073 223 L CA 1.747 56.361 54.840 -0.375 0.000 0.744 223 L CB -0.742 41.065 42.059 -0.420 0.000 0.898 223 L HN 0.086 nan 8.230 nan 0.000 0.435 224 L N -0.401 120.603 121.223 -0.364 0.000 2.549 224 L HA -0.097 4.243 4.340 0.001 0.000 0.230 224 L C 1.784 178.556 176.870 -0.164 0.000 1.162 224 L CA 0.662 55.247 54.840 -0.425 0.000 0.834 224 L CB -0.483 41.246 42.059 -0.549 0.000 0.947 224 L HN 0.303 nan 8.230 nan 0.000 0.452 225 R N -0.680 119.781 120.500 -0.064 0.000 2.468 225 R HA 0.128 4.468 4.340 0.001 0.000 0.280 225 R C 0.559 176.863 176.300 0.006 0.000 0.963 225 R CA -0.067 56.054 56.100 0.035 0.000 1.083 225 R CB 0.498 30.854 30.300 0.093 0.000 1.200 225 R HN 0.276 nan 8.270 nan 0.000 0.541 226 S N -0.725 114.939 115.700 -0.061 0.000 2.739 226 S HA 0.419 4.890 4.470 0.001 0.000 0.306 226 S C 0.711 175.313 174.600 0.003 0.000 1.115 226 S CA -0.991 57.182 58.200 -0.046 0.000 0.985 226 S CB 2.143 65.276 63.200 -0.111 0.000 1.133 226 S HN -0.058 nan 8.310 nan 0.000 0.541 227 R N -0.101 120.433 120.500 0.058 0.000 2.334 227 R HA 0.357 4.698 4.340 0.001 0.000 0.216 227 R C 1.849 178.221 176.300 0.121 0.000 0.905 227 R CA 0.560 56.789 56.100 0.215 0.000 1.064 227 R CB -1.158 29.241 30.300 0.165 0.000 1.046 227 R HN 0.800 nan 8.270 nan 0.000 0.508 228 A N 1.677 124.457 122.820 -0.067 0.000 1.902 228 A HA -0.175 4.146 4.320 0.001 0.000 0.217 228 A C 1.916 179.338 177.584 -0.270 0.000 1.181 228 A CA 1.473 53.422 52.037 -0.145 0.000 0.623 228 A CB -0.474 18.399 19.000 -0.211 0.000 0.818 228 A HN 0.328 nan 8.150 nan 0.000 0.443 229 I N -3.463 116.775 120.570 -0.553 0.000 3.102 229 I HA 0.022 4.192 4.170 0.001 0.000 0.278 229 I C 0.216 176.127 176.117 -0.344 0.000 1.316 229 I CA 0.520 61.324 61.300 -0.827 0.000 1.425 229 I CB -0.892 36.524 38.000 -0.974 0.000 1.073 229 I HN 0.068 nan 8.210 nan 0.000 0.503 230 F N 1.085 121.037 119.950 0.003 0.000 2.408 230 F HA 0.742 5.269 4.527 0.001 0.000 0.325 230 F C 1.447 177.288 175.800 0.068 0.000 1.082 230 F CA -0.592 57.448 58.000 0.067 0.000 1.032 230 F CB 0.379 39.400 39.000 0.036 0.000 1.259 230 F HN -0.056 nan 8.300 nan 0.000 0.503 231 G N 0.000 108.978 108.800 0.296 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 45.200 45.100 0.167 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925