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 2y40_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLPGDG IGPEVTEAAL KVLRALDEAE GLGLAYEVFP FGGAAIDAFG DATA SEQUENCE EPFPEPTRKG VEEAEAVLLG SVGGPKWDGL PRKIRPETGL LSLRKSQDLF DATA SEQUENCE ANLRPAKVFP GLERLSPLKE EIARGVDVLI VRELTGGIYF GEPRGMSEAE DATA SEQUENCE AWNTERYSKP EVERVARVAF EAARKRRKHV VSVDKANVLE VGEFWRKTVE DATA SEQUENCE EVGRGYPDVA LEHQYVDAMA MHLVRSPARF DVVVTGNIFG DILSDLASVL DATA SEQUENCE PGSLGLLPSA SLGRGTPVFE PVHGSAPDIA GKGIANPTAA ILSAAMMLEH DATA SEQUENCE AFGLVELARK VEDAVAKALL ETPPPDLGGS AGTEAFTATV LRHLAAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.278 32.600 -0.538 0.000 1.302 2 K N 3.606 124.119 120.400 0.188 0.000 2.240 2 K HA 0.735 5.060 4.320 0.009 0.000 0.271 2 K C -1.594 175.167 176.600 0.270 0.000 1.018 2 K CA -0.529 55.875 56.287 0.196 0.000 0.874 2 K CB 1.365 33.962 32.500 0.162 0.000 1.098 2 K HN 0.475 nan 8.250 nan 0.000 0.458 3 V N 3.024 123.097 119.914 0.264 0.000 2.540 3 V HA 0.548 4.673 4.120 0.009 0.000 0.302 3 V C -0.414 175.860 176.094 0.300 0.000 1.035 3 V CA -1.106 61.358 62.300 0.273 0.000 0.873 3 V CB 1.474 33.433 31.823 0.228 0.000 0.992 3 V HN 0.903 nan 8.190 nan 0.000 0.428 4 A N 4.490 127.462 122.820 0.253 0.000 2.260 4 A HA 0.773 5.099 4.320 0.009 0.000 0.308 4 A C -0.509 177.233 177.584 0.263 0.000 1.254 4 A CA -0.450 51.782 52.037 0.325 0.000 0.874 4 A CB 0.873 19.919 19.000 0.076 0.000 1.153 4 A HN 0.760 nan 8.150 nan 0.000 0.527 5 V N 3.848 123.966 119.914 0.341 0.000 2.347 5 V HA 0.317 4.442 4.120 0.009 0.000 0.280 5 V C -0.750 175.476 176.094 0.221 0.000 1.021 5 V CA -0.355 62.068 62.300 0.205 0.000 0.847 5 V CB 0.856 32.763 31.823 0.139 0.000 0.990 5 V HN 0.664 nan 8.190 nan 0.000 0.444 6 L N 8.751 130.049 121.223 0.124 0.000 2.371 6 L HA 0.438 4.783 4.340 0.009 0.000 0.262 6 L C -1.587 175.353 176.870 0.117 0.000 1.054 6 L CA -1.702 53.207 54.840 0.114 0.000 0.924 6 L CB 1.146 43.152 42.059 -0.088 0.000 1.295 6 L HN 0.346 nan 8.230 nan 0.000 0.441 7 P HA -0.034 nan 4.420 nan 0.000 0.215 7 P C 0.992 178.367 177.300 0.126 0.000 1.153 7 P CA 1.317 64.485 63.100 0.113 0.000 0.853 7 P CB 0.337 32.101 31.700 0.106 0.000 0.788 8 G N -0.426 108.465 108.800 0.152 0.000 2.512 8 G HA2 -0.173 3.793 3.960 0.009 0.000 0.254 8 G HA3 -0.173 3.793 3.960 0.009 0.000 0.254 8 G C -0.877 174.052 174.900 0.049 0.000 1.199 8 G CA 0.097 45.266 45.100 0.115 0.000 0.941 8 G HN 0.208 nan 8.290 nan 0.000 0.569 9 D N 1.024 121.433 120.400 0.016 0.000 2.440 9 D HA 0.557 5.203 4.640 0.009 0.000 0.258 9 D C 1.409 177.782 176.300 0.121 0.000 1.092 9 D CA 1.046 55.077 54.000 0.052 0.000 1.016 9 D CB 0.488 41.271 40.800 -0.028 0.000 1.141 9 D HN 1.734 nan 8.370 nan 0.000 0.552 10 G N 0.887 109.787 108.800 0.167 0.000 2.690 10 G HA2 -0.364 3.601 3.960 0.009 0.000 0.334 10 G HA3 -0.364 3.601 3.960 0.009 0.000 0.334 10 G C 1.143 176.103 174.900 0.099 0.000 1.250 10 G CA 1.094 46.274 45.100 0.134 0.000 0.994 10 G HN 0.719 nan 8.290 nan 0.000 0.549 11 I N 0.014 120.634 120.570 0.084 0.000 3.059 11 I HA 0.348 4.524 4.170 0.009 0.000 0.270 11 I C 2.502 178.679 176.117 0.099 0.000 1.238 11 I CA 1.488 62.827 61.300 0.065 0.000 1.478 11 I CB -0.845 37.159 38.000 0.008 0.000 1.097 11 I HN 0.654 nan 8.210 nan 0.000 0.455 12 G N 3.149 112.026 108.800 0.127 0.000 2.649 12 G HA2 -0.252 3.714 3.960 0.009 0.000 0.220 12 G HA3 -0.252 3.714 3.960 0.009 0.000 0.220 12 G C -0.372 174.590 174.900 0.103 0.000 1.189 12 G CA 1.632 46.811 45.100 0.131 0.000 0.777 12 G HN 0.403 nan 8.290 nan 0.000 0.602 13 P HA 0.009 nan 4.420 nan 0.000 0.218 13 P C 1.529 178.868 177.300 0.066 0.000 1.149 13 P CA 1.310 64.457 63.100 0.079 0.000 0.817 13 P CB 0.019 31.767 31.700 0.080 0.000 0.785 14 E N -0.413 119.826 120.200 0.065 0.000 2.072 14 E HA -0.090 4.266 4.350 0.009 0.000 0.190 14 E C 1.899 178.532 176.600 0.056 0.000 0.982 14 E CA 1.405 57.838 56.400 0.054 0.000 0.803 14 E CB -0.309 29.418 29.700 0.045 0.000 0.755 14 E HN 0.153 nan 8.360 nan 0.000 0.453 15 V N -1.598 118.359 119.914 0.071 0.000 2.788 15 V HA -0.062 4.063 4.120 0.009 0.000 0.251 15 V C 1.987 178.126 176.094 0.074 0.000 1.068 15 V CA 1.450 63.800 62.300 0.083 0.000 1.090 15 V CB -0.400 31.499 31.823 0.127 0.000 0.710 15 V HN 0.068 nan 8.190 nan 0.000 0.467 16 T N 0.760 115.352 114.554 0.064 0.000 2.857 16 T HA -0.110 4.245 4.350 0.009 0.000 0.266 16 T C 1.784 176.486 174.700 0.004 0.000 1.048 16 T CA 1.857 63.978 62.100 0.034 0.000 1.139 16 T CB -0.217 68.674 68.868 0.038 0.000 0.874 16 T HN 0.636 nan 8.240 nan 0.000 0.455 17 E N 2.045 122.257 120.200 0.019 0.000 2.051 17 E HA -0.064 4.291 4.350 0.009 0.000 0.192 17 E C 2.247 178.852 176.600 0.008 0.000 0.991 17 E CA 1.546 57.952 56.400 0.009 0.000 0.799 17 E CB -0.702 29.017 29.700 0.032 0.000 0.748 17 E HN 0.399 nan 8.360 nan 0.000 0.449 18 A N 1.044 123.882 122.820 0.030 0.000 1.892 18 A HA -0.161 4.165 4.320 0.009 0.000 0.218 18 A C 2.519 180.118 177.584 0.026 0.000 1.188 18 A CA 2.752 54.814 52.037 0.042 0.000 0.631 18 A CB -1.304 17.740 19.000 0.073 0.000 0.822 18 A HN 0.433 nan 8.150 nan 0.000 0.447 19 A N -0.491 122.341 122.820 0.019 0.000 1.908 19 A HA -0.066 4.259 4.320 0.009 0.000 0.218 19 A C 2.167 179.723 177.584 -0.047 0.000 1.181 19 A CA 1.574 53.610 52.037 -0.002 0.000 0.627 19 A CB -0.634 18.366 19.000 0.001 0.000 0.818 19 A HN 0.497 nan 8.150 nan 0.000 0.445 20 L N -0.569 120.602 121.223 -0.085 0.000 2.131 20 L HA -0.204 4.142 4.340 0.009 0.000 0.210 20 L C 2.446 179.276 176.870 -0.067 0.000 1.092 20 L CA 1.516 56.268 54.840 -0.147 0.000 0.759 20 L CB -0.409 41.494 42.059 -0.260 0.000 0.903 20 L HN 0.363 nan 8.230 nan 0.000 0.435 21 K N -0.445 119.939 120.400 -0.027 0.000 2.211 21 K HA -0.128 4.198 4.320 0.009 0.000 0.204 21 K C 2.005 178.598 176.600 -0.011 0.000 1.047 21 K CA 1.079 57.362 56.287 -0.005 0.000 0.935 21 K CB -0.176 32.328 32.500 0.008 0.000 0.728 21 K HN 0.191 nan 8.250 nan 0.000 0.452 22 V N 1.679 121.582 119.914 -0.018 0.000 2.346 22 V HA -0.173 3.953 4.120 0.009 0.000 0.244 22 V C 2.228 178.303 176.094 -0.031 0.000 1.037 22 V CA 1.229 63.517 62.300 -0.021 0.000 1.029 22 V CB -0.362 31.452 31.823 -0.015 0.000 0.663 22 V HN 0.222 nan 8.190 nan 0.000 0.454 23 L N -0.344 120.851 121.223 -0.047 0.000 2.081 23 L HA -0.222 4.123 4.340 0.009 0.000 0.212 23 L C 2.769 179.618 176.870 -0.035 0.000 1.080 23 L CA 1.772 56.577 54.840 -0.059 0.000 0.754 23 L CB -0.539 41.465 42.059 -0.092 0.000 0.893 23 L HN 0.261 nan 8.230 nan 0.000 0.433 24 R N -0.601 119.890 120.500 -0.015 0.000 2.115 24 R HA -0.040 4.305 4.340 0.009 0.000 0.226 24 R C 2.433 178.733 176.300 -0.001 0.000 1.100 24 R CA 1.020 57.127 56.100 0.012 0.000 0.980 24 R CB -0.356 29.968 30.300 0.040 0.000 0.875 24 R HN 0.337 nan 8.270 nan 0.000 0.445 25 A N 1.338 124.153 122.820 -0.009 0.000 1.902 25 A HA -0.117 4.208 4.320 0.009 0.000 0.217 25 A C 2.133 179.706 177.584 -0.018 0.000 1.181 25 A CA 1.138 53.168 52.037 -0.013 0.000 0.623 25 A CB -0.434 18.556 19.000 -0.015 0.000 0.818 25 A HN 0.150 nan 8.150 nan 0.000 0.443 26 L N -0.964 120.244 121.223 -0.026 0.000 2.044 26 L HA -0.145 4.200 4.340 0.009 0.000 0.205 26 L C 2.401 179.249 176.870 -0.037 0.000 1.075 26 L CA 1.600 56.420 54.840 -0.033 0.000 0.747 26 L CB -0.721 41.311 42.059 -0.045 0.000 0.903 26 L HN 0.400 nan 8.230 nan 0.000 0.435 27 D N 0.299 120.677 120.400 -0.037 0.000 2.149 27 D HA -0.285 4.361 4.640 0.009 0.000 0.194 27 D C 2.052 178.337 176.300 -0.024 0.000 1.001 27 D CA 1.638 55.616 54.000 -0.035 0.000 0.849 27 D CB 0.178 40.968 40.800 -0.018 0.000 0.939 27 D HN 0.273 nan 8.370 nan 0.000 0.449 28 E N -0.692 119.498 120.200 -0.016 0.000 2.031 28 E HA -0.130 4.225 4.350 0.009 0.000 0.193 28 E C 2.006 178.596 176.600 -0.015 0.000 0.994 28 E CA 1.245 57.637 56.400 -0.013 0.000 0.800 28 E CB -0.297 29.398 29.700 -0.008 0.000 0.752 28 E HN 0.315 nan 8.360 nan 0.000 0.447 29 A N 0.156 122.965 122.820 -0.017 0.000 1.972 29 A HA -0.164 4.161 4.320 0.009 0.000 0.219 29 A C 1.487 179.060 177.584 -0.018 0.000 1.169 29 A CA 1.795 53.822 52.037 -0.017 0.000 0.635 29 A CB -0.185 18.805 19.000 -0.018 0.000 0.810 29 A HN 0.298 nan 8.150 nan 0.000 0.446 30 E N -1.897 118.289 120.200 -0.023 0.000 2.810 30 E HA 0.358 4.714 4.350 0.009 0.000 0.214 30 E C 0.336 176.919 176.600 -0.028 0.000 0.980 30 E CA 0.179 56.564 56.400 -0.025 0.000 1.159 30 E CB 0.652 30.335 29.700 -0.028 0.000 1.047 30 E HN 0.579 nan 8.360 nan 0.000 0.484 31 G N 2.002 110.785 108.800 -0.027 0.000 2.220 31 G HA2 -0.264 3.701 3.960 0.009 0.000 0.248 31 G HA3 -0.264 3.701 3.960 0.009 0.000 0.248 31 G C 0.445 175.321 174.900 -0.041 0.000 0.791 31 G CA 0.278 45.362 45.100 -0.028 0.000 1.197 31 G HN 0.341 nan 8.290 nan 0.000 0.336 32 L N 0.987 122.176 121.223 -0.057 0.000 2.607 32 L HA 0.323 4.669 4.340 0.009 0.000 0.228 32 L C 2.240 179.060 176.870 -0.084 0.000 1.123 32 L CA 0.363 55.149 54.840 -0.090 0.000 0.890 32 L CB -0.030 41.944 42.059 -0.143 0.000 1.103 32 L HN 1.176 nan 8.230 nan 0.000 0.468 33 G N 1.505 110.274 108.800 -0.051 0.000 2.179 33 G HA2 -0.319 3.647 3.960 0.009 0.000 0.257 33 G HA3 -0.319 3.647 3.960 0.009 0.000 0.257 33 G C 0.135 175.013 174.900 -0.036 0.000 1.010 33 G CA 0.250 45.330 45.100 -0.034 0.000 0.736 33 G HN 0.251 nan 8.290 nan 0.000 0.513 34 L N 0.472 121.666 121.223 -0.048 0.000 2.559 34 L HA 0.496 4.841 4.340 0.009 0.000 0.282 34 L C 0.458 177.348 176.870 0.033 0.000 1.232 34 L CA 1.218 56.045 54.840 -0.021 0.000 0.885 34 L CB 0.558 42.616 42.059 -0.003 0.000 1.131 34 L HN 1.291 nan 8.230 nan 0.000 0.498 35 A N 4.807 127.671 122.820 0.073 0.000 2.517 35 A HA 0.700 5.025 4.320 0.009 0.000 0.297 35 A C -1.749 175.925 177.584 0.149 0.000 1.050 35 A CA -0.293 51.771 52.037 0.044 0.000 0.694 35 A CB 1.072 20.080 19.000 0.014 0.000 1.277 35 A HN 1.007 nan 8.150 nan 0.000 0.400 36 Y N -0.734 119.588 120.300 0.037 0.000 2.552 36 Y HA 0.805 5.361 4.550 0.009 0.000 0.337 36 Y C -0.813 175.113 175.900 0.044 0.000 1.094 36 Y CA -0.851 57.290 58.100 0.068 0.000 1.028 36 Y CB 1.068 39.566 38.460 0.064 0.000 1.321 36 Y HN 0.621 nan 8.280 nan 0.000 0.456 37 E N 1.896 122.214 120.200 0.196 0.000 2.263 37 E HA 0.682 5.038 4.350 0.009 0.000 0.264 37 E C -1.370 175.216 176.600 -0.023 0.000 0.923 37 E CA -1.383 54.986 56.400 -0.052 0.000 0.802 37 E CB 3.122 32.662 29.700 -0.267 0.000 1.228 37 E HN 0.549 nan 8.360 nan 0.000 0.417 38 V N 2.527 122.265 119.914 -0.293 0.000 2.483 38 V HA 0.472 4.598 4.120 0.009 0.000 0.295 38 V C -0.788 175.036 176.094 -0.449 0.000 1.035 38 V CA -0.538 61.686 62.300 -0.127 0.000 0.896 38 V CB 0.611 32.436 31.823 0.004 0.000 0.986 38 V HN 0.486 nan 8.190 nan 0.000 0.447 39 F N 3.601 123.607 119.950 0.093 0.000 2.588 39 F HA 0.663 5.196 4.527 0.010 0.000 0.314 39 F C -2.409 173.456 175.800 0.109 0.000 1.069 39 F CA -2.572 55.473 58.000 0.076 0.000 0.931 39 F CB 2.002 41.032 39.000 0.051 0.000 1.260 39 F HN 0.297 nan 8.300 nan 0.000 0.465 40 P HA 0.366 nan 4.420 nan 0.000 0.275 40 P C -1.252 176.241 177.300 0.321 0.000 1.228 40 P CA -0.093 63.152 63.100 0.240 0.000 0.786 40 P CB 0.806 32.638 31.700 0.220 0.000 0.927 41 F N 0.642 120.635 119.950 0.072 0.000 2.725 41 F HA 0.490 5.022 4.527 0.008 0.000 0.309 41 F C 0.433 176.206 175.800 -0.046 0.000 1.132 41 F CA 0.858 58.889 58.000 0.051 0.000 0.957 41 F CB 1.119 40.166 39.000 0.080 0.000 1.286 41 F HN 0.742 nan 8.300 nan 0.000 0.440 42 G N 2.450 110.677 108.800 -0.955 0.000 2.528 42 G HA2 -0.115 3.851 3.960 0.009 0.000 0.262 42 G HA3 -0.115 3.851 3.960 0.009 0.000 0.262 42 G C 0.935 175.425 174.900 -0.683 0.000 1.200 42 G CA 0.219 44.852 45.100 -0.778 0.000 0.951 42 G HN 1.855 nan 8.290 nan 0.000 0.566 43 G N -0.123 108.059 108.800 -1.029 0.000 2.433 43 G HA2 0.217 4.182 3.960 0.009 0.000 0.216 43 G HA3 0.217 4.182 3.960 0.009 0.000 0.216 43 G C 2.264 176.728 174.900 -0.727 0.000 1.186 43 G CA 3.297 47.286 45.100 -1.852 0.000 0.779 43 G HN 2.013 nan 8.290 nan 0.000 0.543 44 A N 1.062 123.654 122.820 -0.380 0.000 1.986 44 A HA 0.132 4.457 4.320 0.009 0.000 0.220 44 A C 2.770 180.400 177.584 0.076 0.000 1.171 44 A CA 2.509 54.536 52.037 -0.016 0.000 0.640 44 A CB -0.692 18.336 19.000 0.046 0.000 0.811 44 A HN 0.847 nan 8.150 nan 0.000 0.451 45 A N -0.250 122.586 122.820 0.026 0.000 1.897 45 A HA 0.012 4.337 4.320 0.009 0.000 0.215 45 A C 2.075 179.784 177.584 0.208 0.000 1.181 45 A CA 1.314 53.465 52.037 0.190 0.000 0.620 45 A CB -0.555 18.487 19.000 0.069 0.000 0.821 45 A HN 0.475 nan 8.150 nan 0.000 0.443 46 I N 0.308 120.890 120.570 0.020 0.000 2.208 46 I HA -0.284 3.891 4.170 0.009 0.000 0.245 46 I C 1.775 177.985 176.117 0.156 0.000 1.097 46 I CA 1.600 62.943 61.300 0.072 0.000 1.363 46 I CB -0.464 37.539 38.000 0.006 0.000 1.051 46 I HN 0.231 nan 8.210 nan 0.000 0.413 47 D N 0.853 121.369 120.400 0.192 0.000 2.144 47 D HA -0.143 4.502 4.640 0.009 0.000 0.199 47 D C 2.074 178.413 176.300 0.064 0.000 0.984 47 D CA 1.653 55.764 54.000 0.184 0.000 0.834 47 D CB -0.103 40.837 40.800 0.233 0.000 0.955 47 D HN 0.415 nan 8.370 nan 0.000 0.465 48 A N -1.604 121.232 122.820 0.027 0.000 2.197 48 A HA 0.205 4.530 4.320 0.009 0.000 0.210 48 A C 1.163 178.371 177.584 -0.626 0.000 1.180 48 A CA 0.103 51.971 52.037 -0.282 0.000 0.846 48 A CB 0.108 18.916 19.000 -0.320 0.000 0.884 48 A HN 0.168 nan 8.150 nan 0.000 0.487 49 F N -2.213 117.762 119.950 0.041 0.000 2.880 49 F HA 0.379 4.911 4.527 0.008 0.000 0.346 49 F C 1.717 177.533 175.800 0.026 0.000 1.054 49 F CA 0.377 58.396 58.000 0.031 0.000 1.151 49 F CB 0.713 39.730 39.000 0.028 0.000 1.066 49 F HN 0.282 nan 8.300 nan 0.000 0.566 50 G N 1.292 110.194 108.800 0.170 0.000 2.179 50 G HA2 -0.250 3.715 3.960 0.009 0.000 0.260 50 G HA3 -0.250 3.715 3.960 0.009 0.000 0.260 50 G C -0.038 174.923 174.900 0.103 0.000 0.977 50 G CA 0.353 45.523 45.100 0.116 0.000 0.641 50 G HN 0.487 nan 8.290 nan 0.000 0.533 51 E N -1.109 119.159 120.200 0.113 0.000 2.352 51 E HA 0.563 4.918 4.350 0.009 0.000 0.280 51 E C -2.407 174.204 176.600 0.019 0.000 0.930 51 E CA -1.746 54.690 56.400 0.060 0.000 0.765 51 E CB 2.280 32.015 29.700 0.058 0.000 1.219 51 E HN 0.029 nan 8.360 nan 0.000 0.434 52 P HA -0.024 nan 4.420 nan 0.000 0.225 52 P C -0.182 177.038 177.300 -0.134 0.000 1.156 52 P CA 0.684 63.652 63.100 -0.220 0.000 0.787 52 P CB 0.100 31.613 31.700 -0.311 0.000 0.802 53 F N 2.570 122.458 119.950 -0.103 0.000 2.931 53 F HA 0.483 5.014 4.527 0.007 0.000 0.375 53 F C -2.847 172.961 175.800 0.014 0.000 1.243 53 F CA -3.641 54.409 58.000 0.084 0.000 1.206 53 F CB 0.960 40.074 39.000 0.190 0.000 1.643 53 F HN -0.228 nan 8.300 nan 0.000 0.593 54 P HA 0.191 nan 4.420 nan 0.000 0.279 54 P C 0.641 177.676 177.300 -0.442 0.000 1.252 54 P CA -0.064 62.849 63.100 -0.311 0.000 0.811 54 P CB 1.338 32.771 31.700 -0.446 0.000 1.035 55 E N 1.483 121.485 120.200 -0.330 0.000 2.136 55 E HA -0.197 4.158 4.350 0.009 0.000 0.208 55 E C -0.800 175.635 176.600 -0.275 0.000 1.035 55 E CA 2.301 58.525 56.400 -0.293 0.000 0.838 55 E CB -2.036 27.565 29.700 -0.164 0.000 0.748 55 E HN 0.497 nan 8.360 nan 0.000 0.459 56 P HA -0.025 nan 4.420 nan 0.000 0.219 56 P C 1.344 178.550 177.300 -0.157 0.000 1.150 56 P CA 1.316 64.351 63.100 -0.108 0.000 0.814 56 P CB -0.068 31.625 31.700 -0.011 0.000 0.787 57 T N -0.616 113.817 114.554 -0.201 0.000 2.777 57 T HA -0.132 4.224 4.350 0.009 0.000 0.266 57 T C 1.907 176.382 174.700 -0.375 0.000 1.040 57 T CA 1.065 63.023 62.100 -0.236 0.000 1.141 57 T CB -0.442 68.455 68.868 0.049 0.000 0.868 57 T HN 0.087 nan 8.240 nan 0.000 0.444 58 R N 1.152 121.306 120.500 -0.575 0.000 2.083 58 R HA -0.099 4.246 4.340 0.009 0.000 0.237 58 R C 2.488 178.618 176.300 -0.283 0.000 1.137 58 R CA 1.658 57.390 56.100 -0.613 0.000 0.951 58 R CB -0.127 29.681 30.300 -0.821 0.000 0.851 58 R HN 0.303 nan 8.270 nan 0.000 0.434 59 K N -0.736 119.495 120.400 -0.281 0.000 2.057 59 K HA -0.082 4.243 4.320 0.009 0.000 0.206 59 K C 1.940 178.386 176.600 -0.256 0.000 1.050 59 K CA 1.612 57.781 56.287 -0.197 0.000 0.935 59 K CB -0.313 32.106 32.500 -0.134 0.000 0.715 59 K HN 0.311 nan 8.250 nan 0.000 0.439 60 G N 0.725 109.219 108.800 -0.509 0.000 2.418 60 G HA2 -0.198 3.767 3.960 0.009 0.000 0.217 60 G HA3 -0.198 3.767 3.960 0.009 0.000 0.217 60 G C 1.489 176.079 174.900 -0.518 0.000 1.158 60 G CA 0.857 45.461 45.100 -0.828 0.000 0.771 60 G HN 0.201 nan 8.290 nan 0.000 0.545 61 V N 0.669 120.326 119.914 -0.429 0.000 2.343 61 V HA -0.136 3.989 4.120 0.009 0.000 0.247 61 V C 2.663 178.690 176.094 -0.113 0.000 1.051 61 V CA 2.204 64.382 62.300 -0.202 0.000 1.036 61 V CB -0.249 31.522 31.823 -0.087 0.000 0.654 61 V HN 0.415 nan 8.190 nan 0.000 0.451 62 E N 0.290 120.427 120.200 -0.104 0.000 2.153 62 E HA -0.201 4.155 4.350 0.009 0.000 0.194 62 E C 2.132 178.706 176.600 -0.043 0.000 0.988 62 E CA 1.428 57.792 56.400 -0.060 0.000 0.811 62 E CB -0.081 29.583 29.700 -0.059 0.000 0.746 62 E HN 0.685 nan 8.360 nan 0.000 0.466 63 E N -0.379 119.791 120.200 -0.050 0.000 2.190 63 E HA 0.148 4.504 4.350 0.009 0.000 0.191 63 E C 0.516 177.130 176.600 0.024 0.000 0.978 63 E CA 0.350 56.746 56.400 -0.008 0.000 0.839 63 E CB 0.153 29.856 29.700 0.005 0.000 0.787 63 E HN 0.210 nan 8.360 nan 0.000 0.473 64 A N 1.338 124.171 122.820 0.023 0.000 2.346 64 A HA 0.027 4.352 4.320 0.009 0.000 0.252 64 A C 0.634 178.261 177.584 0.072 0.000 1.089 64 A CA -0.085 51.999 52.037 0.079 0.000 0.797 64 A CB 0.351 19.410 19.000 0.098 0.000 1.047 64 A HN 0.069 nan 8.150 nan 0.000 0.494 65 E N -0.320 119.955 120.200 0.125 0.000 2.400 65 E HA 0.343 4.699 4.350 0.009 0.000 0.195 65 E C 0.350 176.953 176.600 0.006 0.000 1.012 65 E CA 0.750 57.186 56.400 0.061 0.000 0.875 65 E CB 0.322 30.091 29.700 0.114 0.000 0.859 65 E HN 0.733 nan 8.360 nan 0.000 0.498 66 A N 0.332 123.234 122.820 0.136 0.000 2.587 66 A HA 0.581 4.906 4.320 0.009 0.000 0.293 66 A C -1.332 176.375 177.584 0.205 0.000 1.087 66 A CA -0.605 51.552 52.037 0.200 0.000 0.692 66 A CB 1.810 20.972 19.000 0.270 0.000 1.291 66 A HN -0.029 nan 8.150 nan 0.000 0.407 67 V N 1.678 121.715 119.914 0.205 0.000 2.448 67 V HA 0.467 4.593 4.120 0.009 0.000 0.295 67 V C -0.951 175.258 176.094 0.192 0.000 1.025 67 V CA -0.473 61.896 62.300 0.115 0.000 0.859 67 V CB 1.382 33.175 31.823 -0.049 0.000 0.988 67 V HN 0.787 nan 8.190 nan 0.000 0.431 68 L N 6.531 127.840 121.223 0.144 0.000 2.264 68 L HA 0.681 5.026 4.340 0.009 0.000 0.289 68 L C -0.742 176.159 176.870 0.051 0.000 1.044 68 L CA -0.029 54.884 54.840 0.122 0.000 0.807 68 L CB 1.195 43.296 42.059 0.070 0.000 1.192 68 L HN 0.640 nan 8.230 nan 0.000 0.425 69 L N 4.705 125.946 121.223 0.031 0.000 2.362 69 L HA 0.937 5.282 4.340 0.009 0.000 0.271 69 L C 0.272 177.154 176.870 0.020 0.000 1.002 69 L CA 0.040 54.873 54.840 -0.010 0.000 0.818 69 L CB 1.923 43.929 42.059 -0.088 0.000 1.298 69 L HN 0.620 nan 8.230 nan 0.000 0.420 70 G N 1.374 110.205 108.800 0.051 0.000 2.574 70 G HA2 0.496 4.462 3.960 0.009 0.000 0.248 70 G HA3 0.496 4.462 3.960 0.009 0.000 0.248 70 G C -0.688 174.251 174.900 0.065 0.000 1.422 70 G CA 0.006 45.148 45.100 0.069 0.000 1.051 70 G HN 0.862 nan 8.290 nan 0.000 0.560 71 S N -1.428 114.332 115.700 0.099 0.000 2.646 71 S HA 0.650 5.125 4.470 0.009 0.000 0.276 71 S C -0.136 174.519 174.600 0.091 0.000 1.222 71 S CA -0.228 58.028 58.200 0.094 0.000 1.014 71 S CB 1.493 64.797 63.200 0.173 0.000 0.991 71 S HN 1.434 nan 8.310 nan 0.000 0.533 72 V N -1.909 118.044 119.914 0.065 0.000 2.914 72 V HA 1.024 5.149 4.120 0.009 0.000 0.314 72 V C 0.335 176.424 176.094 -0.007 0.000 1.084 72 V CA 0.063 62.360 62.300 -0.006 0.000 0.963 72 V CB 0.593 32.376 31.823 -0.066 0.000 1.025 72 V HN 2.048 nan 8.190 nan 0.000 0.432 73 G N 0.257 109.024 108.800 -0.056 0.000 2.541 73 G HA2 0.578 4.544 3.960 0.009 0.000 0.686 73 G HA3 0.578 4.544 3.960 0.009 0.000 0.686 73 G C -0.044 175.037 174.900 0.302 0.000 1.286 73 G CA -0.211 44.940 45.100 0.086 0.000 0.894 73 G HN 2.970 nan 8.290 nan 0.000 0.575 74 G N -1.111 107.920 108.800 0.384 0.000 2.350 74 G HA2 0.644 4.610 3.960 0.009 0.000 0.305 74 G HA3 0.644 4.610 3.960 0.009 0.000 0.305 74 G C -1.739 173.287 174.900 0.209 0.000 1.479 74 G CA 0.583 45.877 45.100 0.323 0.000 0.949 74 G HN 0.775 nan 8.290 nan 0.000 0.651 75 P HA -0.211 nan 4.420 nan 0.000 0.219 75 P C 1.839 179.045 177.300 -0.155 0.000 1.161 75 P CA 2.041 65.115 63.100 -0.045 0.000 0.909 75 P CB 0.127 31.787 31.700 -0.068 0.000 0.793 76 K N -1.724 118.433 120.400 -0.404 0.000 2.228 76 K HA -0.179 4.147 4.320 0.009 0.000 0.205 76 K C 1.240 177.467 176.600 -0.622 0.000 1.045 76 K CA 1.480 57.323 56.287 -0.739 0.000 0.931 76 K CB -0.221 31.384 32.500 -1.492 0.000 0.727 76 K HN 0.291 nan 8.250 nan 0.000 0.458 77 W N -0.364 120.934 121.300 -0.004 0.000 2.871 77 W HA 0.113 4.778 4.660 0.008 0.000 0.340 77 W C 0.529 177.041 176.519 -0.011 0.000 1.058 77 W CA -0.467 56.873 57.345 -0.008 0.000 1.633 77 W CB 0.066 29.518 29.460 -0.013 0.000 1.067 77 W HN 0.010 nan 8.180 nan 0.000 0.554 78 D N 0.691 121.184 120.400 0.156 0.000 2.354 78 D HA -0.084 4.562 4.640 0.009 0.000 0.216 78 D C 2.145 178.481 176.300 0.058 0.000 0.970 78 D CA 1.276 55.334 54.000 0.098 0.000 0.905 78 D CB -0.349 40.492 40.800 0.068 0.000 0.903 78 D HN 0.180 nan 8.370 nan 0.000 0.508 79 G N -0.847 107.983 108.800 0.050 0.000 3.192 79 G HA2 0.205 4.171 3.960 0.009 0.000 0.239 79 G HA3 0.205 4.171 3.960 0.009 0.000 0.239 79 G C 0.600 175.522 174.900 0.036 0.000 1.084 79 G CA -0.322 44.796 45.100 0.030 0.000 0.784 79 G HN 0.141 nan 8.290 nan 0.000 0.540 80 L N 1.306 122.564 121.223 0.059 0.000 2.483 80 L HA 0.197 4.543 4.340 0.009 0.000 0.277 80 L C -1.442 175.450 176.870 0.037 0.000 1.248 80 L CA -1.464 53.409 54.840 0.057 0.000 0.825 80 L CB -0.227 41.884 42.059 0.087 0.000 1.096 80 L HN -0.019 nan 8.230 nan 0.000 0.512 81 P HA -0.018 nan 4.420 nan 0.000 0.269 81 P C 0.071 177.384 177.300 0.022 0.000 1.211 81 P CA -0.161 62.953 63.100 0.023 0.000 0.781 81 P CB 0.314 32.028 31.700 0.024 0.000 0.877 82 R N 1.402 121.911 120.500 0.015 0.000 2.115 82 R HA -0.141 4.205 4.340 0.009 0.000 0.230 82 R C 1.660 177.970 176.300 0.017 0.000 1.111 82 R CA 1.175 57.283 56.100 0.012 0.000 0.976 82 R CB -0.588 29.716 30.300 0.007 0.000 0.870 82 R HN 0.145 nan 8.270 nan 0.000 0.445 83 K N 1.818 122.231 120.400 0.021 0.000 2.211 83 K HA -0.060 4.266 4.320 0.009 0.000 0.204 83 K C 1.700 178.317 176.600 0.028 0.000 1.047 83 K CA 1.523 57.826 56.287 0.027 0.000 0.935 83 K CB -0.015 32.502 32.500 0.027 0.000 0.728 83 K HN 0.633 nan 8.250 nan 0.000 0.452 84 I N -2.201 118.384 120.570 0.025 0.000 4.050 84 I HA 0.242 4.418 4.170 0.009 0.000 0.327 84 I C 0.135 176.254 176.117 0.004 0.000 1.473 84 I CA -0.816 60.496 61.300 0.022 0.000 1.124 84 I CB 0.232 38.255 38.000 0.039 0.000 1.129 84 I HN -0.139 nan 8.210 nan 0.000 0.428 85 R N 2.392 122.893 120.500 0.001 0.000 2.641 85 R HA 0.275 4.621 4.340 0.009 0.000 0.269 85 R C -1.745 174.508 176.300 -0.078 0.000 1.074 85 R CA -0.721 55.373 56.100 -0.010 0.000 1.133 85 R CB 0.657 30.959 30.300 0.004 0.000 1.029 85 R HN -0.054 nan 8.270 nan 0.000 0.488 86 P HA -0.132 nan 4.420 nan 0.000 0.216 86 P C 0.527 177.735 177.300 -0.153 0.000 1.153 86 P CA 1.026 63.992 63.100 -0.223 0.000 0.848 86 P CB 0.156 31.745 31.700 -0.185 0.000 0.787 87 E N -0.792 119.367 120.200 -0.069 0.000 2.118 87 E HA -0.136 4.219 4.350 0.009 0.000 0.195 87 E C 1.967 178.551 176.600 -0.027 0.000 0.992 87 E CA 1.452 57.831 56.400 -0.035 0.000 0.804 87 E CB -1.431 28.259 29.700 -0.016 0.000 0.741 87 E HN 0.249 nan 8.360 nan 0.000 0.458 88 T N 0.146 114.684 114.554 -0.028 0.000 2.867 88 T HA -0.053 4.303 4.350 0.009 0.000 0.268 88 T C 1.757 176.453 174.700 -0.006 0.000 1.057 88 T CA 1.187 63.285 62.100 -0.005 0.000 1.136 88 T CB -0.318 68.553 68.868 0.006 0.000 0.874 88 T HN 0.369 nan 8.240 nan 0.000 0.466 89 G N 1.452 110.214 108.800 -0.064 0.000 2.414 89 G HA2 -0.125 3.840 3.960 0.009 0.000 0.215 89 G HA3 -0.125 3.840 3.960 0.009 0.000 0.215 89 G C 1.453 176.354 174.900 0.001 0.000 1.188 89 G CA 0.382 45.438 45.100 -0.072 0.000 0.783 89 G HN 0.338 nan 8.290 nan 0.000 0.537 90 L N 0.019 121.266 121.223 0.041 0.000 2.043 90 L HA 0.006 4.351 4.340 0.009 0.000 0.212 90 L C 2.662 179.516 176.870 -0.027 0.000 1.075 90 L CA 1.357 56.257 54.840 0.101 0.000 0.752 90 L CB -0.707 41.386 42.059 0.056 0.000 0.891 90 L HN 0.209 nan 8.230 nan 0.000 0.432 91 L N -1.761 119.453 121.223 -0.015 0.000 2.217 91 L HA -0.086 4.260 4.340 0.009 0.000 0.211 91 L C 2.389 179.247 176.870 -0.020 0.000 1.107 91 L CA 1.281 56.118 54.840 -0.005 0.000 0.783 91 L CB -0.331 41.746 42.059 0.030 0.000 0.919 91 L HN 0.167 nan 8.230 nan 0.000 0.442 92 S N -0.973 114.715 115.700 -0.021 0.000 2.436 92 S HA -0.068 4.407 4.470 0.009 0.000 0.228 92 S C 1.704 176.223 174.600 -0.135 0.000 1.014 92 S CA 0.863 59.079 58.200 0.026 0.000 0.950 92 S CB -0.222 63.105 63.200 0.212 0.000 0.784 92 S HN 0.352 nan 8.310 nan 0.000 0.504 93 L N 2.473 123.426 121.223 -0.450 0.000 1.994 93 L HA -0.039 4.306 4.340 0.009 0.000 0.208 93 L C 2.230 178.928 176.870 -0.288 0.000 1.071 93 L CA 1.758 56.196 54.840 -0.669 0.000 0.745 93 L CB -0.433 41.168 42.059 -0.764 0.000 0.892 93 L HN 0.118 nan 8.230 nan 0.000 0.431 94 R N -0.454 119.922 120.500 -0.205 0.000 2.081 94 R HA -0.196 4.150 4.340 0.009 0.000 0.235 94 R C 2.388 178.631 176.300 -0.095 0.000 1.131 94 R CA 1.677 57.688 56.100 -0.149 0.000 0.960 94 R CB -0.539 29.691 30.300 -0.116 0.000 0.856 94 R HN 0.352 nan 8.270 nan 0.000 0.436 95 K N 1.077 121.442 120.400 -0.059 0.000 2.097 95 K HA -0.127 4.199 4.320 0.009 0.000 0.206 95 K C 2.136 178.735 176.600 -0.003 0.000 1.049 95 K CA 1.778 58.050 56.287 -0.024 0.000 0.933 95 K CB -0.001 32.498 32.500 -0.001 0.000 0.717 95 K HN 0.212 nan 8.250 nan 0.000 0.442 96 S N -0.113 115.599 115.700 0.021 0.000 2.474 96 S HA -0.058 4.417 4.470 0.009 0.000 0.235 96 S C 1.295 175.904 174.600 0.016 0.000 0.997 96 S CA 0.574 58.809 58.200 0.059 0.000 0.949 96 S CB 0.157 63.464 63.200 0.179 0.000 0.766 96 S HN 0.265 nan 8.310 nan 0.000 0.517 97 Q N 0.771 120.552 119.800 -0.031 0.000 2.159 97 Q HA 0.241 4.586 4.340 0.009 0.000 0.217 97 Q C -0.314 175.648 176.000 -0.063 0.000 0.818 97 Q CA 0.042 55.810 55.803 -0.058 0.000 1.008 97 Q CB -0.162 28.511 28.738 -0.109 0.000 1.148 97 Q HN 0.486 nan 8.270 nan 0.000 0.491 98 D N 1.094 121.476 120.400 -0.031 0.000 2.706 98 D HA -0.195 4.451 4.640 0.009 0.000 0.230 98 D C -0.789 175.489 176.300 -0.036 0.000 1.184 98 D CA 0.445 54.448 54.000 0.006 0.000 0.628 98 D CB -0.920 39.920 40.800 0.066 0.000 1.019 98 D HN 0.320 nan 8.370 nan 0.000 0.415 99 L N 0.754 121.894 121.223 -0.137 0.000 2.433 99 L HA 0.117 4.462 4.340 0.009 0.000 0.275 99 L C 1.708 178.469 176.870 -0.182 0.000 1.128 99 L CA -0.426 54.243 54.840 -0.286 0.000 0.875 99 L CB 0.058 41.953 42.059 -0.273 0.000 1.171 99 L HN 0.092 nan 8.230 nan 0.000 0.463 100 F N 0.699 120.607 119.950 -0.070 0.000 2.724 100 F HA 0.583 5.114 4.527 0.008 0.000 0.306 100 F C 0.717 176.499 175.800 -0.031 0.000 1.100 100 F CA -0.763 57.210 58.000 -0.045 0.000 1.255 100 F CB 0.026 39.007 39.000 -0.031 0.000 1.072 100 F HN 0.280 nan 8.300 nan 0.000 0.589 101 A N 1.636 124.345 122.820 -0.184 0.000 2.331 101 A HA 0.453 4.778 4.320 0.009 0.000 0.320 101 A C -1.002 176.501 177.584 -0.134 0.000 1.138 101 A CA -0.642 51.359 52.037 -0.059 0.000 0.790 101 A CB 0.486 19.454 19.000 -0.053 0.000 1.206 101 A HN 0.386 nan 8.150 nan 0.000 0.470 102 N N 2.925 121.587 118.700 -0.062 0.000 2.446 102 N HA 0.460 5.206 4.740 0.009 0.000 0.265 102 N C -1.748 173.718 175.510 -0.074 0.000 0.975 102 N CA -0.454 52.550 53.050 -0.076 0.000 0.928 102 N CB 0.718 39.194 38.487 -0.019 0.000 1.160 102 N HN 0.432 nan 8.380 nan 0.000 0.495 103 L N 3.648 124.803 121.223 -0.113 0.000 2.282 103 L HA 0.468 4.813 4.340 0.009 0.000 0.288 103 L C 0.135 176.974 176.870 -0.053 0.000 1.033 103 L CA -0.172 54.605 54.840 -0.105 0.000 0.807 103 L CB 1.205 43.141 42.059 -0.205 0.000 1.209 103 L HN 0.446 nan 8.230 nan 0.000 0.423 104 R N 4.407 124.891 120.500 -0.025 0.000 2.625 104 R HA 0.340 4.686 4.340 0.009 0.000 0.286 104 R C -2.605 173.700 176.300 0.008 0.000 1.406 104 R CA -1.448 54.652 56.100 -0.001 0.000 1.052 104 R CB 1.757 32.058 30.300 0.002 0.000 1.203 104 R HN 0.353 nan 8.270 nan 0.000 0.502 105 P HA 0.229 nan 4.420 nan 0.000 0.277 105 P C -1.022 176.285 177.300 0.012 0.000 1.240 105 P CA -0.443 62.671 63.100 0.023 0.000 0.798 105 P CB 1.649 33.378 31.700 0.047 0.000 0.979 106 A N 2.370 125.185 122.820 -0.008 0.000 2.522 106 A HA 0.485 4.810 4.320 0.009 0.000 0.285 106 A C -0.425 177.120 177.584 -0.064 0.000 1.198 106 A CA -0.614 51.412 52.037 -0.018 0.000 0.742 106 A CB 0.629 19.627 19.000 -0.005 0.000 1.176 106 A HN 0.499 nan 8.150 nan 0.000 0.444 107 K N 1.980 122.295 120.400 -0.142 0.000 2.270 107 K HA 0.665 4.991 4.320 0.009 0.000 0.255 107 K C -1.401 174.987 176.600 -0.354 0.000 0.936 107 K CA -0.481 55.627 56.287 -0.298 0.000 0.809 107 K CB 1.908 34.109 32.500 -0.499 0.000 1.131 107 K HN 0.354 nan 8.250 nan 0.000 0.427 108 V N 5.768 125.521 119.914 -0.268 0.000 2.311 108 V HA 0.292 4.418 4.120 0.009 0.000 0.275 108 V C -0.555 175.436 176.094 -0.171 0.000 1.022 108 V CA -0.694 61.521 62.300 -0.141 0.000 0.830 108 V CB 0.106 31.904 31.823 -0.041 0.000 1.012 108 V HN 0.630 nan 8.190 nan 0.000 0.452 109 F N 7.342 127.308 119.950 0.027 0.000 2.572 109 F HA 0.243 4.775 4.527 0.009 0.000 0.370 109 F C -1.429 174.381 175.800 0.016 0.000 1.103 109 F CA -1.974 56.040 58.000 0.023 0.000 1.286 109 F CB 0.127 39.144 39.000 0.028 0.000 1.105 109 F HN 0.321 nan 8.300 nan 0.000 0.583 110 P HA 0.070 nan 4.420 nan 0.000 0.262 110 P C 0.758 178.123 177.300 0.109 0.000 1.182 110 P CA 0.999 64.163 63.100 0.107 0.000 0.761 110 P CB 0.638 32.388 31.700 0.084 0.000 0.795 111 G N 2.679 111.526 108.800 0.078 0.000 2.213 111 G HA2 -0.232 3.733 3.960 0.009 0.000 0.236 111 G HA3 -0.232 3.733 3.960 0.009 0.000 0.236 111 G C 0.467 175.410 174.900 0.071 0.000 0.991 111 G CA 0.011 45.149 45.100 0.064 0.000 0.629 111 G HN 0.498 nan 8.290 nan 0.000 0.517 112 L N 0.422 121.704 121.223 0.100 0.000 2.818 112 L HA 0.337 4.682 4.340 0.009 0.000 0.243 112 L C 1.906 178.824 176.870 0.079 0.000 1.185 112 L CA 0.118 55.018 54.840 0.099 0.000 0.988 112 L CB 0.352 42.503 42.059 0.154 0.000 1.292 112 L HN 0.098 nan 8.230 nan 0.000 0.519 113 E N 1.189 121.425 120.200 0.061 0.000 2.160 113 E HA -0.227 4.128 4.350 0.009 0.000 0.195 113 E C 2.069 178.692 176.600 0.038 0.000 0.991 113 E CA 1.084 57.510 56.400 0.043 0.000 0.810 113 E CB -0.169 29.550 29.700 0.032 0.000 0.742 113 E HN 0.478 nan 8.360 nan 0.000 0.466 114 R N 0.685 121.208 120.500 0.038 0.000 2.249 114 R HA -0.122 4.223 4.340 0.009 0.000 0.230 114 R C 1.689 178.008 176.300 0.032 0.000 1.121 114 R CA 1.181 57.300 56.100 0.032 0.000 0.997 114 R CB -0.533 29.785 30.300 0.030 0.000 0.867 114 R HN 0.221 nan 8.270 nan 0.000 0.465 115 L N 0.750 121.997 121.223 0.040 0.000 2.341 115 L HA 0.070 4.416 4.340 0.009 0.000 0.214 115 L C 1.198 178.089 176.870 0.034 0.000 1.115 115 L CA -0.026 54.837 54.840 0.039 0.000 0.820 115 L CB -0.042 42.047 42.059 0.051 0.000 0.944 115 L HN 0.138 nan 8.230 nan 0.000 0.452 116 S N 0.595 116.315 115.700 0.034 0.000 2.549 116 S HA 0.085 4.560 4.470 0.009 0.000 0.286 116 S C -1.188 173.426 174.600 0.023 0.000 1.314 116 S CA -1.214 57.003 58.200 0.028 0.000 1.062 116 S CB 0.732 63.947 63.200 0.026 0.000 0.865 116 S HN 0.017 nan 8.310 nan 0.000 0.498 117 P HA 0.032 nan 4.420 nan 0.000 0.230 117 P C -0.092 177.218 177.300 0.017 0.000 1.158 117 P CA 0.720 63.831 63.100 0.018 0.000 0.769 117 P CB -0.028 31.682 31.700 0.017 0.000 0.807 118 L N -0.573 120.661 121.223 0.019 0.000 2.387 118 L HA 0.321 4.666 4.340 0.009 0.000 0.266 118 L C 1.005 177.886 176.870 0.017 0.000 1.059 118 L CA -1.250 53.602 54.840 0.018 0.000 0.801 118 L CB 0.640 42.711 42.059 0.021 0.000 1.223 118 L HN -0.289 nan 8.230 nan 0.000 0.456 119 K N 0.678 121.087 120.400 0.016 0.000 2.380 119 K HA -0.010 4.316 4.320 0.009 0.000 0.267 119 K C 0.905 177.514 176.600 0.014 0.000 0.990 119 K CA -0.069 56.226 56.287 0.014 0.000 0.946 119 K CB 0.669 33.177 32.500 0.012 0.000 0.937 119 K HN 0.550 nan 8.250 nan 0.000 0.491 120 E N 1.700 121.908 120.200 0.014 0.000 2.070 120 E HA -0.243 4.113 4.350 0.009 0.000 0.197 120 E C 1.516 178.122 176.600 0.011 0.000 1.004 120 E CA 1.286 57.694 56.400 0.014 0.000 0.805 120 E CB 0.140 29.849 29.700 0.014 0.000 0.744 120 E HN 0.454 nan 8.360 nan 0.000 0.451 121 E N 0.442 120.647 120.200 0.008 0.000 2.114 121 E HA -0.207 4.149 4.350 0.009 0.000 0.199 121 E C 2.134 178.736 176.600 0.003 0.000 1.008 121 E CA 1.032 57.435 56.400 0.004 0.000 0.810 121 E CB -0.238 29.464 29.700 0.003 0.000 0.739 121 E HN 0.412 nan 8.360 nan 0.000 0.456 122 I N 0.288 120.863 120.570 0.008 0.000 2.480 122 I HA -0.126 4.049 4.170 0.009 0.000 0.251 122 I C 2.380 178.505 176.117 0.014 0.000 1.124 122 I CA 0.760 62.067 61.300 0.012 0.000 1.444 122 I CB -0.217 37.795 38.000 0.019 0.000 1.098 122 I HN -0.026 nan 8.210 nan 0.000 0.428 123 A N 0.570 123.399 122.820 0.014 0.000 1.968 123 A HA -0.092 4.234 4.320 0.009 0.000 0.217 123 A C 1.575 179.161 177.584 0.004 0.000 1.169 123 A CA 0.242 52.286 52.037 0.012 0.000 0.638 123 A CB -0.381 18.628 19.000 0.016 0.000 0.812 123 A HN 0.264 nan 8.150 nan 0.000 0.446 124 R N -0.317 120.185 120.500 0.004 0.000 2.486 124 R HA 0.226 4.572 4.340 0.009 0.000 0.303 124 R C 1.206 177.499 176.300 -0.012 0.000 0.958 124 R CA 1.060 57.160 56.100 -0.001 0.000 1.077 124 R CB -0.271 30.030 30.300 0.001 0.000 0.921 124 R HN 0.815 nan 8.270 nan 0.000 0.406 125 G N 2.369 111.157 108.800 -0.020 0.000 2.176 125 G HA2 -0.275 3.690 3.960 0.009 0.000 0.253 125 G HA3 -0.275 3.690 3.960 0.009 0.000 0.253 125 G C 0.123 174.999 174.900 -0.040 0.000 0.979 125 G CA 0.024 45.105 45.100 -0.032 0.000 0.641 125 G HN 0.576 nan 8.290 nan 0.000 0.530 126 V N 1.601 121.495 119.914 -0.033 0.000 2.539 126 V HA 0.375 4.500 4.120 0.009 0.000 0.300 126 V C 0.341 176.399 176.094 -0.060 0.000 1.019 126 V CA 1.424 63.711 62.300 -0.022 0.000 1.160 126 V CB 1.384 33.204 31.823 -0.006 0.000 0.901 126 V HN 0.441 nan 8.190 nan 0.000 0.481 127 D N 4.278 124.659 120.400 -0.033 0.000 2.634 127 D HA 0.202 4.848 4.640 0.009 0.000 0.236 127 D C -1.272 175.031 176.300 0.005 0.000 1.323 127 D CA -0.132 53.837 54.000 -0.052 0.000 0.884 127 D CB 1.521 42.287 40.800 -0.058 0.000 1.496 127 D HN 0.352 nan 8.370 nan 0.000 0.525 128 V N 3.336 123.261 119.914 0.017 0.000 2.604 128 V HA 0.708 4.833 4.120 0.009 0.000 0.305 128 V C -1.436 174.674 176.094 0.027 0.000 1.043 128 V CA -0.764 61.566 62.300 0.051 0.000 0.888 128 V CB 1.921 33.789 31.823 0.075 0.000 0.995 128 V HN 0.365 nan 8.190 nan 0.000 0.429 129 L N 7.662 128.904 121.223 0.033 0.000 2.305 129 L HA 0.647 4.992 4.340 0.009 0.000 0.284 129 L C -0.790 176.079 176.870 -0.001 0.000 1.013 129 L CA -0.180 54.671 54.840 0.019 0.000 0.819 129 L CB 1.441 43.519 42.059 0.032 0.000 1.227 129 L HN 0.541 nan 8.230 nan 0.000 0.417 130 I N 6.679 127.242 120.570 -0.012 0.000 2.304 130 I HA 0.286 4.462 4.170 0.009 0.000 0.291 130 I C -0.239 175.866 176.117 -0.020 0.000 1.018 130 I CA -0.519 60.768 61.300 -0.021 0.000 1.260 130 I CB 1.287 39.275 38.000 -0.019 0.000 1.390 130 I HN 0.255 nan 8.210 nan 0.000 0.475 131 V N 7.685 127.588 119.914 -0.018 0.000 2.328 131 V HA 0.374 4.500 4.120 0.009 0.000 0.278 131 V C 0.490 176.603 176.094 0.031 0.000 1.021 131 V CA -0.746 61.546 62.300 -0.014 0.000 0.838 131 V CB 1.357 33.160 31.823 -0.033 0.000 0.999 131 V HN 0.679 nan 8.190 nan 0.000 0.447 132 R N 4.136 124.660 120.500 0.039 0.000 2.295 132 R HA 0.324 4.670 4.340 0.009 0.000 0.324 132 R C 0.062 176.432 176.300 0.116 0.000 0.968 132 R CA -0.541 55.601 56.100 0.070 0.000 0.837 132 R CB 0.992 31.327 30.300 0.058 0.000 1.133 132 R HN 0.699 nan 8.270 nan 0.000 0.450 133 E N 3.850 124.150 120.200 0.166 0.000 2.415 133 E HA -0.067 4.288 4.350 0.009 0.000 0.262 133 E C -0.299 176.429 176.600 0.214 0.000 1.038 133 E CA 0.229 56.766 56.400 0.228 0.000 0.921 133 E CB 1.166 31.044 29.700 0.297 0.000 0.950 133 E HN 0.629 nan 8.360 nan 0.000 0.438 134 L N 3.285 124.638 121.223 0.216 0.000 3.128 134 L HA 0.083 4.428 4.340 0.009 0.000 0.277 134 L C 1.443 178.405 176.870 0.153 0.000 1.171 134 L CA 0.911 55.867 54.840 0.194 0.000 1.008 134 L CB 0.301 42.436 42.059 0.126 0.000 1.442 134 L HN 0.625 nan 8.230 nan 0.000 0.584 135 T N -3.449 111.139 114.554 0.057 0.000 3.054 135 T HA 0.579 4.934 4.350 0.009 0.000 0.255 135 T C 0.799 175.339 174.700 -0.266 0.000 1.035 135 T CA 0.264 62.210 62.100 -0.256 0.000 0.941 135 T CB 0.365 69.140 68.868 -0.154 0.000 1.026 135 T HN 0.256 nan 8.240 nan 0.000 0.533 136 G N -0.633 108.209 108.800 0.070 0.000 3.222 136 G HA2 0.687 4.652 3.960 0.009 0.000 0.263 136 G HA3 0.687 4.652 3.960 0.009 0.000 0.263 136 G C 0.189 175.035 174.900 -0.089 0.000 1.312 136 G CA -0.344 44.770 45.100 0.022 0.000 0.934 136 G HN 1.005 nan 8.290 nan 0.000 0.577 137 G N -1.265 107.122 108.800 -0.689 0.000 2.660 137 G HA2 -0.103 3.862 3.960 0.009 0.000 0.215 137 G HA3 -0.103 3.862 3.960 0.009 0.000 0.215 137 G C 1.022 175.710 174.900 -0.353 0.000 1.345 137 G CA 0.283 44.928 45.100 -0.759 0.000 0.877 137 G HN 1.385 nan 8.290 nan 0.000 0.549 138 I N -0.656 119.705 120.570 -0.348 0.000 2.208 138 I HA -0.154 4.021 4.170 0.009 0.000 0.245 138 I C 2.662 178.744 176.117 -0.058 0.000 1.097 138 I CA 2.219 63.402 61.300 -0.195 0.000 1.363 138 I CB -0.227 37.658 38.000 -0.192 0.000 1.051 138 I HN 0.588 nan 8.210 nan 0.000 0.413 139 Y N 0.332 120.529 120.300 -0.172 0.000 2.228 139 Y HA -0.254 4.301 4.550 0.008 0.000 0.285 139 Y C 1.898 177.448 175.900 -0.584 0.000 1.178 139 Y CA 1.381 59.256 58.100 -0.375 0.000 1.202 139 Y CB -1.128 37.056 38.460 -0.462 0.000 0.974 139 Y HN 0.267 nan 8.280 nan 0.000 0.527 140 F N -1.600 118.381 119.950 0.052 0.000 2.746 140 F HA 0.408 4.938 4.527 0.005 0.000 0.313 140 F C 1.775 177.556 175.800 -0.032 0.000 1.095 140 F CA -0.479 57.525 58.000 0.006 0.000 1.224 140 F CB -0.432 38.572 39.000 0.007 0.000 1.060 140 F HN -0.176 nan 8.300 nan 0.000 0.584 141 G N 1.485 110.330 108.800 0.075 0.000 2.464 141 G HA2 0.146 4.111 3.960 0.009 0.000 0.231 141 G HA3 0.146 4.111 3.960 0.009 0.000 0.231 141 G C -0.094 174.824 174.900 0.030 0.000 1.267 141 G CA -0.163 44.944 45.100 0.013 0.000 0.863 141 G HN 0.025 nan 8.290 nan 0.000 0.559 142 E N 1.865 122.085 120.200 0.034 0.000 2.191 142 E HA 0.375 4.730 4.350 0.009 0.000 0.274 142 E C -2.085 174.560 176.600 0.074 0.000 0.948 142 E CA -1.514 54.923 56.400 0.061 0.000 0.802 142 E CB 2.295 32.028 29.700 0.054 0.000 1.137 142 E HN 0.307 nan 8.360 nan 0.000 0.397 143 P HA 0.426 nan 4.420 nan 0.000 0.280 143 P C -0.738 176.738 177.300 0.293 0.000 1.272 143 P CA -0.618 62.630 63.100 0.245 0.000 0.819 143 P CB 1.194 33.085 31.700 0.319 0.000 1.122 144 R N -1.212 119.383 120.500 0.159 0.000 2.680 144 R HA 0.864 5.210 4.340 0.009 0.000 0.269 144 R C -0.857 174.952 176.300 -0.818 0.000 1.026 144 R CA -0.940 54.962 56.100 -0.328 0.000 0.889 144 R CB 1.380 31.564 30.300 -0.194 0.000 1.241 144 R HN 0.743 nan 8.270 nan 0.000 0.463 145 G N 1.304 109.257 108.800 -1.413 0.000 2.336 145 G HA2 0.358 4.323 3.960 0.009 0.000 0.300 145 G HA3 0.358 4.323 3.960 0.009 0.000 0.300 145 G C -1.419 172.699 174.900 -1.303 0.000 1.375 145 G CA -0.687 43.615 45.100 -1.330 0.000 0.885 145 G HN 0.786 nan 8.290 nan 0.000 0.599 146 M N -0.209 118.976 119.600 -0.693 0.000 2.378 146 M HA 0.806 5.292 4.480 0.009 0.000 0.289 146 M C 0.094 176.340 176.300 -0.090 0.000 1.136 146 M CA -0.639 54.472 55.300 -0.314 0.000 0.917 146 M CB 2.203 34.691 32.600 -0.187 0.000 1.669 146 M HN 1.139 nan 8.290 nan 0.000 0.461 147 S N 1.177 116.918 115.700 0.068 0.000 2.869 147 S HA 0.498 4.973 4.470 0.009 0.000 0.237 147 S C 0.609 175.238 174.600 0.049 0.000 1.077 147 S CA 0.230 58.488 58.200 0.096 0.000 1.140 147 S CB 1.028 64.330 63.200 0.171 0.000 1.187 147 S HN 0.890 nan 8.310 nan 0.000 0.571 148 E N -0.534 119.696 120.200 0.050 0.000 2.490 148 E HA 0.467 4.822 4.350 0.009 0.000 0.209 148 E C 1.292 177.914 176.600 0.037 0.000 0.971 148 E CA 0.554 56.972 56.400 0.030 0.000 0.988 148 E CB 0.080 29.793 29.700 0.022 0.000 1.029 148 E HN 0.635 nan 8.360 nan 0.000 0.496 149 A N 0.436 123.290 122.820 0.056 0.000 1.993 149 A HA 0.201 4.527 4.320 0.009 0.000 0.207 149 A C 0.470 178.099 177.584 0.075 0.000 1.224 149 A CA 0.648 52.718 52.037 0.055 0.000 0.749 149 A CB 0.053 19.081 19.000 0.047 0.000 0.884 149 A HN 0.299 nan 8.150 nan 0.000 0.467 150 E N -1.633 118.642 120.200 0.125 0.000 2.392 150 E HA 0.687 5.043 4.350 0.009 0.000 0.279 150 E C -1.055 175.700 176.600 0.259 0.000 0.964 150 E CA -0.790 55.715 56.400 0.175 0.000 0.777 150 E CB 1.502 31.306 29.700 0.173 0.000 1.249 150 E HN 0.310 nan 8.360 nan 0.000 0.449 151 A N 1.794 124.743 122.820 0.215 0.000 2.374 151 A HA 0.821 5.146 4.320 0.009 0.000 0.317 151 A C -1.664 176.078 177.584 0.263 0.000 1.094 151 A CA -0.804 51.294 52.037 0.101 0.000 0.765 151 A CB 0.615 19.596 19.000 -0.032 0.000 1.268 151 A HN 0.720 nan 8.150 nan 0.000 0.438 152 W N 0.560 121.851 121.300 -0.015 0.000 3.033 152 W HA 0.790 5.454 4.660 0.007 0.000 0.336 152 W C -1.188 175.319 176.519 -0.020 0.000 1.173 152 W CA -0.749 56.586 57.345 -0.017 0.000 1.185 152 W CB 1.132 30.582 29.460 -0.016 0.000 1.425 152 W HN 0.642 nan 8.180 nan 0.000 0.536 153 N N 0.371 119.158 118.700 0.145 0.000 2.405 153 N HA 0.610 5.356 4.740 0.009 0.000 0.274 153 N C -1.666 173.886 175.510 0.070 0.000 1.170 153 N CA -0.851 52.228 53.050 0.048 0.000 0.848 153 N CB 2.678 41.159 38.487 -0.010 0.000 1.629 153 N HN 0.435 nan 8.380 nan 0.000 0.481 154 T N 0.473 115.048 114.554 0.035 0.000 2.809 154 T HA 0.232 4.588 4.350 0.009 0.000 0.284 154 T C -0.646 174.015 174.700 -0.066 0.000 0.992 154 T CA -0.464 61.640 62.100 0.008 0.000 0.957 154 T CB 1.313 70.199 68.868 0.030 0.000 0.942 154 T HN 0.436 nan 8.240 nan 0.000 0.439 155 E N 3.177 123.324 120.200 -0.087 0.000 1.932 155 E HA 0.222 4.578 4.350 0.009 0.000 0.275 155 E C -0.092 176.412 176.600 -0.159 0.000 1.159 155 E CA -0.337 55.962 56.400 -0.168 0.000 0.905 155 E CB 0.314 29.924 29.700 -0.151 0.000 1.059 155 E HN 0.403 nan 8.360 nan 0.000 0.400 156 R N 4.134 124.484 120.500 -0.250 0.000 2.494 156 R HA 0.403 4.748 4.340 0.009 0.000 0.305 156 R C -1.494 174.596 176.300 -0.350 0.000 0.959 156 R CA -0.702 55.276 56.100 -0.202 0.000 0.864 156 R CB 0.776 30.997 30.300 -0.133 0.000 1.159 156 R HN 0.457 nan 8.270 nan 0.000 0.446 157 Y N 1.103 121.413 120.300 0.018 0.000 2.406 157 Y HA 0.239 4.796 4.550 0.011 0.000 0.340 157 Y C -0.027 175.887 175.900 0.023 0.000 0.975 157 Y CA -0.524 57.632 58.100 0.093 0.000 1.056 157 Y CB 2.444 41.072 38.460 0.281 0.000 1.210 157 Y HN 0.653 nan 8.280 nan 0.000 0.448 158 S N 2.175 118.018 115.700 0.239 0.000 2.654 158 S HA 0.365 4.841 4.470 0.009 0.000 0.283 158 S C 1.092 175.884 174.600 0.320 0.000 1.180 158 S CA -0.861 57.429 58.200 0.151 0.000 1.021 158 S CB 1.924 65.167 63.200 0.071 0.000 1.018 158 S HN 0.821 nan 8.310 nan 0.000 0.532 159 K N 1.208 121.844 120.400 0.393 0.000 2.044 159 K HA -0.067 4.259 4.320 0.009 0.000 0.210 159 K C -0.828 175.799 176.600 0.046 0.000 1.049 159 K CA 1.713 58.170 56.287 0.284 0.000 0.927 159 K CB -1.190 31.459 32.500 0.247 0.000 0.713 159 K HN 0.558 nan 8.250 nan 0.000 0.443 160 P HA -0.147 nan 4.420 nan 0.000 0.218 160 P C 0.527 177.750 177.300 -0.128 0.000 1.149 160 P CA 1.366 64.429 63.100 -0.062 0.000 0.817 160 P CB -0.031 31.638 31.700 -0.052 0.000 0.785 161 E N -0.170 119.993 120.200 -0.062 0.000 2.051 161 E HA -0.097 4.258 4.350 0.009 0.000 0.192 161 E C 2.060 178.545 176.600 -0.191 0.000 0.991 161 E CA 1.169 57.521 56.400 -0.080 0.000 0.799 161 E CB -0.523 29.273 29.700 0.160 0.000 0.748 161 E HN 0.082 nan 8.360 nan 0.000 0.449 162 V N 1.568 121.349 119.914 -0.221 0.000 2.548 162 V HA -0.191 3.935 4.120 0.009 0.000 0.249 162 V C 2.018 177.829 176.094 -0.471 0.000 1.055 162 V CA 1.514 63.483 62.300 -0.552 0.000 1.065 162 V CB -0.465 30.956 31.823 -0.670 0.000 0.681 162 V HN 0.207 nan 8.190 nan 0.000 0.462 163 E N 0.937 120.958 120.200 -0.298 0.000 2.017 163 E HA -0.253 4.103 4.350 0.009 0.000 0.193 163 E C 2.418 178.909 176.600 -0.181 0.000 0.997 163 E CA 1.690 57.962 56.400 -0.214 0.000 0.804 163 E CB -0.284 29.332 29.700 -0.141 0.000 0.757 163 E HN 0.670 nan 8.360 nan 0.000 0.448 164 R N 0.837 121.186 120.500 -0.251 0.000 2.127 164 R HA -0.089 4.256 4.340 0.009 0.000 0.238 164 R C 2.257 178.496 176.300 -0.102 0.000 1.134 164 R CA 1.317 57.253 56.100 -0.273 0.000 0.975 164 R CB -0.786 29.101 30.300 -0.689 0.000 0.865 164 R HN 0.069 nan 8.270 nan 0.000 0.447 165 V N 1.143 120.967 119.914 -0.151 0.000 2.548 165 V HA -0.068 4.058 4.120 0.009 0.000 0.249 165 V C 2.455 178.524 176.094 -0.043 0.000 1.055 165 V CA 1.592 63.913 62.300 0.036 0.000 1.065 165 V CB -0.129 31.707 31.823 0.021 0.000 0.681 165 V HN 0.525 nan 8.190 nan 0.000 0.462 166 A N 0.109 122.843 122.820 -0.143 0.000 1.845 166 A HA -0.250 4.075 4.320 0.009 0.000 0.215 166 A C 2.278 179.862 177.584 0.000 0.000 1.195 166 A CA 2.035 53.995 52.037 -0.129 0.000 0.616 166 A CB -0.710 18.254 19.000 -0.059 0.000 0.832 166 A HN 0.533 nan 8.150 nan 0.000 0.443 167 R N -0.771 119.778 120.500 0.081 0.000 2.113 167 R HA -0.173 4.173 4.340 0.009 0.000 0.244 167 R C 2.052 178.354 176.300 0.004 0.000 1.142 167 R CA 1.774 57.922 56.100 0.081 0.000 0.953 167 R CB -0.771 29.614 30.300 0.141 0.000 0.860 167 R HN 0.410 nan 8.270 nan 0.000 0.438 168 V N 0.661 120.600 119.914 0.041 0.000 2.287 168 V HA -0.274 3.852 4.120 0.009 0.000 0.248 168 V C 2.425 178.478 176.094 -0.068 0.000 1.053 168 V CA 2.021 64.332 62.300 0.018 0.000 1.027 168 V CB -0.739 31.118 31.823 0.057 0.000 0.646 168 V HN 0.469 nan 8.190 nan 0.000 0.447 169 A N -0.715 122.015 122.820 -0.150 0.000 1.933 169 A HA -0.164 4.162 4.320 0.009 0.000 0.218 169 A C 2.011 179.404 177.584 -0.319 0.000 1.175 169 A CA 1.735 53.619 52.037 -0.255 0.000 0.628 169 A CB -0.634 18.139 19.000 -0.377 0.000 0.814 169 A HN 0.468 nan 8.150 nan 0.000 0.444 170 F N 0.428 120.188 119.950 -0.316 0.000 2.084 170 F HA -0.091 4.441 4.527 0.009 0.000 0.296 170 F C 2.551 178.153 175.800 -0.330 0.000 1.111 170 F CA 1.541 59.240 58.000 -0.500 0.000 1.224 170 F CB -0.378 37.883 39.000 -1.232 0.000 0.991 170 F HN 0.191 nan 8.300 nan 0.000 0.471 171 E N 0.318 120.462 120.200 -0.093 0.000 2.085 171 E HA -0.222 4.133 4.350 0.009 0.000 0.194 171 E C 2.427 179.071 176.600 0.074 0.000 0.994 171 E CA 1.282 57.712 56.400 0.049 0.000 0.801 171 E CB -0.746 29.005 29.700 0.084 0.000 0.743 171 E HN 0.370 nan 8.360 nan 0.000 0.453 172 A N 1.565 124.417 122.820 0.054 0.000 1.933 172 A HA -0.059 4.267 4.320 0.009 0.000 0.218 172 A C 2.429 180.062 177.584 0.081 0.000 1.175 172 A CA 1.874 53.978 52.037 0.113 0.000 0.628 172 A CB -0.492 18.553 19.000 0.075 0.000 0.814 172 A HN 0.270 nan 8.150 nan 0.000 0.444 173 A N -0.425 122.414 122.820 0.031 0.000 2.015 173 A HA -0.121 4.205 4.320 0.009 0.000 0.219 173 A C 2.161 179.792 177.584 0.079 0.000 1.163 173 A CA 1.309 53.376 52.037 0.049 0.000 0.646 173 A CB -0.442 18.574 19.000 0.028 0.000 0.806 173 A HN 0.534 nan 8.150 nan 0.000 0.448 174 R N -0.385 120.170 120.500 0.092 0.000 2.152 174 R HA -0.089 4.257 4.340 0.009 0.000 0.232 174 R C 1.340 177.683 176.300 0.073 0.000 1.117 174 R CA 1.517 57.676 56.100 0.099 0.000 0.981 174 R CB -0.126 30.249 30.300 0.124 0.000 0.870 174 R HN 0.489 nan 8.270 nan 0.000 0.451 175 K N -0.886 119.552 120.400 0.064 0.000 2.374 175 K HA 0.096 4.422 4.320 0.009 0.000 0.196 175 K C 1.165 177.787 176.600 0.037 0.000 1.023 175 K CA 0.175 56.485 56.287 0.039 0.000 1.103 175 K CB 0.613 33.122 32.500 0.015 0.000 0.848 175 K HN 0.053 nan 8.250 nan 0.000 0.528 176 R N 0.009 120.541 120.500 0.052 0.000 2.051 176 R HA 0.327 4.673 4.340 0.009 0.000 0.121 176 R C 0.877 177.206 176.300 0.049 0.000 1.832 176 R CA -0.373 55.757 56.100 0.050 0.000 1.595 176 R CB 0.253 30.590 30.300 0.062 0.000 1.315 176 R HN -0.171 nan 8.270 nan 0.000 0.472 177 R N 0.710 121.246 120.500 0.059 0.000 2.596 177 R HA 0.236 4.582 4.340 0.009 0.000 0.369 177 R C -0.645 175.706 176.300 0.085 0.000 1.042 177 R CA 0.007 56.142 56.100 0.057 0.000 1.120 177 R CB 0.622 30.945 30.300 0.038 0.000 1.353 177 R HN 0.308 nan 8.270 nan 0.000 0.564 178 K N 1.032 121.489 120.400 0.094 0.000 3.071 178 K HA -0.237 4.089 4.320 0.009 0.000 0.265 178 K C -0.808 175.883 176.600 0.152 0.000 1.060 178 K CA 0.869 57.223 56.287 0.112 0.000 0.767 178 K CB -1.475 31.083 32.500 0.096 0.000 1.241 178 K HN 0.412 nan 8.250 nan 0.000 0.486 179 H N -0.459 118.633 119.070 0.037 0.000 2.782 179 H HA 0.420 4.982 4.556 0.009 0.000 0.347 179 H C -1.355 173.978 175.328 0.010 0.000 1.038 179 H CA -0.612 55.452 56.048 0.027 0.000 1.255 179 H CB 1.493 31.261 29.762 0.010 0.000 1.623 179 H HN -0.040 nan 8.280 nan 0.000 0.525 180 V N 5.617 125.288 119.914 -0.404 0.000 2.604 180 V HA 0.334 4.459 4.120 0.009 0.000 0.305 180 V C -0.283 175.590 176.094 -0.369 0.000 1.043 180 V CA -0.760 61.343 62.300 -0.327 0.000 0.888 180 V CB 2.014 33.558 31.823 -0.464 0.000 0.995 180 V HN 0.504 nan 8.190 nan 0.000 0.429 181 V N 3.342 123.173 119.914 -0.138 0.000 2.444 181 V HA 0.495 4.620 4.120 0.009 0.000 0.294 181 V C 0.007 176.085 176.094 -0.026 0.000 1.022 181 V CA -0.269 62.008 62.300 -0.038 0.000 0.850 181 V CB 2.057 33.966 31.823 0.143 0.000 0.992 181 V HN 0.877 nan 8.190 nan 0.000 0.426 182 S N 4.582 120.302 115.700 0.034 0.000 2.437 182 S HA 0.718 5.193 4.470 0.009 0.000 0.305 182 S C -0.793 173.950 174.600 0.239 0.000 1.109 182 S CA -0.446 57.880 58.200 0.210 0.000 1.099 182 S CB 1.320 64.721 63.200 0.335 0.000 1.004 182 S HN 0.474 nan 8.310 nan 0.000 0.475 183 V N 5.612 125.619 119.914 0.154 0.000 2.448 183 V HA 0.559 4.685 4.120 0.009 0.000 0.295 183 V C -0.489 175.534 176.094 -0.118 0.000 1.025 183 V CA -0.535 61.772 62.300 0.012 0.000 0.859 183 V CB 1.424 33.212 31.823 -0.057 0.000 0.988 183 V HN 1.053 nan 8.190 nan 0.000 0.431 184 D N 3.999 124.385 120.400 -0.024 0.000 3.009 184 D HA 0.539 5.185 4.640 0.009 0.000 0.318 184 D C -0.564 175.798 176.300 0.102 0.000 1.273 184 D CA -0.809 53.186 54.000 -0.008 0.000 1.001 184 D CB 1.278 42.102 40.800 0.041 0.000 1.411 184 D HN 0.200 nan 8.370 nan 0.000 0.577 185 K N -0.987 119.516 120.400 0.172 0.000 3.350 185 K HA 0.633 4.959 4.320 0.009 0.000 0.181 185 K C 0.309 176.948 176.600 0.066 0.000 1.064 185 K CA 0.055 56.393 56.287 0.086 0.000 0.839 185 K CB 0.241 32.768 32.500 0.044 0.000 0.819 185 K HN 0.491 nan 8.250 nan 0.000 0.523 186 A N 0.821 123.747 122.820 0.177 0.000 2.076 186 A HA -0.187 4.138 4.320 0.009 0.000 0.220 186 A C 1.465 179.069 177.584 0.034 0.000 1.160 186 A CA 1.831 53.960 52.037 0.154 0.000 0.653 186 A CB -0.560 18.581 19.000 0.235 0.000 0.801 186 A HN 0.669 nan 8.150 nan 0.000 0.455 187 N N -0.660 117.915 118.700 -0.209 0.000 2.422 187 N HA 0.003 4.749 4.740 0.009 0.000 0.181 187 N C 0.887 176.290 175.510 -0.179 0.000 1.080 187 N CA 1.471 54.364 53.050 -0.261 0.000 0.893 187 N CB -0.000 38.136 38.487 -0.585 0.000 0.973 187 N HN 0.286 nan 8.380 nan 0.000 0.456 188 V N -0.263 119.564 119.914 -0.145 0.000 3.371 188 V HA 0.314 4.439 4.120 0.009 0.000 0.246 188 V C 0.733 176.816 176.094 -0.019 0.000 1.303 188 V CA 0.020 62.274 62.300 -0.077 0.000 1.156 188 V CB 0.538 32.311 31.823 -0.082 0.000 0.929 188 V HN 0.068 nan 8.190 nan 0.000 0.459 189 L N 0.292 121.520 121.223 0.009 0.000 2.331 189 L HA 0.436 4.782 4.340 0.009 0.000 0.275 189 L C 1.252 178.171 176.870 0.082 0.000 1.022 189 L CA -0.392 54.480 54.840 0.052 0.000 0.812 189 L CB 1.976 44.086 42.059 0.085 0.000 1.257 189 L HN 0.037 nan 8.230 nan 0.000 0.435 190 E N 1.304 121.550 120.200 0.078 0.000 2.077 190 E HA -0.164 4.191 4.350 0.009 0.000 0.193 190 E C 1.865 178.567 176.600 0.169 0.000 0.989 190 E CA 1.016 57.476 56.400 0.100 0.000 0.800 190 E CB -0.000 29.735 29.700 0.059 0.000 0.746 190 E HN 0.501 nan 8.360 nan 0.000 0.452 191 V N 0.381 120.394 119.914 0.164 0.000 2.407 191 V HA -0.228 3.897 4.120 0.009 0.000 0.248 191 V C 2.194 178.493 176.094 0.342 0.000 1.055 191 V CA 1.950 64.404 62.300 0.257 0.000 1.049 191 V CB -1.097 30.843 31.823 0.195 0.000 0.662 191 V HN 0.444 nan 8.190 nan 0.000 0.455 192 G N -0.462 108.486 108.800 0.246 0.000 2.433 192 G HA2 -0.239 3.727 3.960 0.009 0.000 0.216 192 G HA3 -0.239 3.727 3.960 0.009 0.000 0.216 192 G C 1.464 176.519 174.900 0.259 0.000 1.186 192 G CA 0.908 46.152 45.100 0.240 0.000 0.779 192 G HN 0.556 nan 8.290 nan 0.000 0.543 193 E N -0.441 119.886 120.200 0.211 0.000 2.051 193 E HA -0.125 4.231 4.350 0.009 0.000 0.192 193 E C 2.151 178.874 176.600 0.205 0.000 0.991 193 E CA 0.822 57.324 56.400 0.171 0.000 0.799 193 E CB -0.261 29.523 29.700 0.141 0.000 0.748 193 E HN 0.407 nan 8.360 nan 0.000 0.449 194 F N 1.276 121.304 119.950 0.131 0.000 2.095 194 F HA -0.253 4.280 4.527 0.010 0.000 0.298 194 F C 2.141 178.025 175.800 0.140 0.000 1.104 194 F CA 1.575 59.647 58.000 0.119 0.000 1.232 194 F CB -0.278 38.802 39.000 0.133 0.000 0.987 194 F HN 0.202 nan 8.300 nan 0.000 0.475 195 W N 1.684 123.033 121.300 0.081 0.000 2.335 195 W HA -0.238 4.427 4.660 0.008 0.000 0.311 195 W C 2.539 178.993 176.519 -0.109 0.000 1.213 195 W CA 2.173 59.495 57.345 -0.039 0.000 1.274 195 W CB -0.827 28.654 29.460 0.036 0.000 1.148 195 W HN 0.090 nan 8.180 nan 0.000 0.498 196 R N 0.938 121.549 120.500 0.185 0.000 2.070 196 R HA -0.221 4.124 4.340 0.009 0.000 0.232 196 R C 2.563 178.787 176.300 -0.128 0.000 1.138 196 R CA 2.363 58.440 56.100 -0.038 0.000 0.936 196 R CB -0.722 29.488 30.300 -0.149 0.000 0.839 196 R HN 0.027 nan 8.270 nan 0.000 0.429 197 K N -0.476 119.847 120.400 -0.129 0.000 2.034 197 K HA -0.172 4.153 4.320 0.009 0.000 0.214 197 K C 1.785 178.244 176.600 -0.234 0.000 1.051 197 K CA 2.403 58.597 56.287 -0.155 0.000 0.931 197 K CB -0.259 32.153 32.500 -0.148 0.000 0.715 197 K HN 0.209 nan 8.250 nan 0.000 0.446 198 T N 0.714 115.019 114.554 -0.415 0.000 2.652 198 T HA -0.134 4.221 4.350 0.009 0.000 0.267 198 T C 1.953 176.478 174.700 -0.292 0.000 1.039 198 T CA 1.590 63.422 62.100 -0.446 0.000 1.153 198 T CB -0.353 68.117 68.868 -0.664 0.000 0.863 198 T HN 0.044 nan 8.240 nan 0.000 0.428 199 V N 1.431 121.157 119.914 -0.313 0.000 2.287 199 V HA -0.228 3.898 4.120 0.009 0.000 0.248 199 V C 2.578 178.711 176.094 0.066 0.000 1.053 199 V CA 2.176 64.396 62.300 -0.134 0.000 1.027 199 V CB -0.647 31.129 31.823 -0.078 0.000 0.646 199 V HN 0.550 nan 8.190 nan 0.000 0.447 200 E N 0.069 120.316 120.200 0.079 0.000 2.058 200 E HA -0.303 4.052 4.350 0.009 0.000 0.194 200 E C 2.237 178.851 176.600 0.024 0.000 0.997 200 E CA 1.793 58.266 56.400 0.121 0.000 0.801 200 E CB -0.193 29.586 29.700 0.133 0.000 0.746 200 E HN 0.702 nan 8.360 nan 0.000 0.450 201 E N -0.405 119.773 120.200 -0.036 0.000 2.097 201 E HA -0.208 4.147 4.350 0.009 0.000 0.196 201 E C 2.001 178.561 176.600 -0.065 0.000 1.000 201 E CA 1.750 58.112 56.400 -0.062 0.000 0.804 201 E CB 0.084 29.725 29.700 -0.097 0.000 0.740 201 E HN 0.209 nan 8.360 nan 0.000 0.454 202 V N 0.434 120.319 119.914 -0.050 0.000 2.427 202 V HA -0.165 3.961 4.120 0.009 0.000 0.248 202 V C 2.420 178.424 176.094 -0.149 0.000 1.051 202 V CA 1.687 63.966 62.300 -0.035 0.000 1.048 202 V CB -1.056 30.796 31.823 0.048 0.000 0.666 202 V HN 0.509 nan 8.190 nan 0.000 0.456 203 G N 0.117 108.795 108.800 -0.204 0.000 2.517 203 G HA2 -0.306 3.659 3.960 0.009 0.000 0.222 203 G HA3 -0.306 3.659 3.960 0.009 0.000 0.222 203 G C 1.702 176.459 174.900 -0.238 0.000 1.109 203 G CA 0.832 45.700 45.100 -0.386 0.000 0.746 203 G HN 0.453 nan 8.290 nan 0.000 0.576 204 R N -0.164 120.244 120.500 -0.153 0.000 2.241 204 R HA 0.015 4.361 4.340 0.009 0.000 0.224 204 R C 2.565 178.746 176.300 -0.199 0.000 1.101 204 R CA 0.815 56.834 56.100 -0.136 0.000 0.995 204 R CB -0.107 30.135 30.300 -0.097 0.000 0.870 204 R HN 0.349 nan 8.270 nan 0.000 0.463 205 G N -1.489 107.135 108.800 -0.294 0.000 2.887 205 G HA2 -0.082 3.884 3.960 0.009 0.000 0.211 205 G HA3 -0.082 3.884 3.960 0.009 0.000 0.211 205 G C -0.004 174.427 174.900 -0.782 0.000 1.152 205 G CA -0.097 44.708 45.100 -0.492 0.000 0.769 205 G HN 0.226 nan 8.290 nan 0.000 0.541 206 Y N 0.945 121.023 120.300 -0.370 0.000 2.635 206 Y HA 0.295 4.851 4.550 0.009 0.000 0.373 206 Y C -1.461 174.313 175.900 -0.209 0.000 1.000 206 Y CA -2.434 55.476 58.100 -0.315 0.000 1.219 206 Y CB 1.523 39.676 38.460 -0.513 0.000 1.294 206 Y HN 0.064 nan 8.280 nan 0.000 0.612 207 P HA -0.144 nan 4.420 nan 0.000 0.230 207 P C 0.689 177.991 177.300 0.003 0.000 1.158 207 P CA 1.336 64.409 63.100 -0.045 0.000 0.769 207 P CB 0.363 32.026 31.700 -0.061 0.000 0.807 208 D N -0.542 119.875 120.400 0.028 0.000 2.355 208 D HA -0.017 4.628 4.640 0.009 0.000 0.218 208 D C 0.361 176.713 176.300 0.086 0.000 1.004 208 D CA 0.185 54.216 54.000 0.052 0.000 0.880 208 D CB -0.232 40.600 40.800 0.054 0.000 0.911 208 D HN 0.034 nan 8.370 nan 0.000 0.528 209 V N 1.615 121.601 119.914 0.119 0.000 2.333 209 V HA 0.444 4.570 4.120 0.009 0.000 0.274 209 V C 0.634 176.796 176.094 0.113 0.000 1.028 209 V CA -1.203 61.190 62.300 0.155 0.000 0.851 209 V CB 0.790 32.788 31.823 0.293 0.000 1.000 209 V HN 0.292 nan 8.190 nan 0.000 0.456 210 A N 5.813 128.684 122.820 0.084 0.000 2.567 210 A HA 0.382 4.708 4.320 0.009 0.000 0.240 210 A C -0.497 177.014 177.584 -0.123 0.000 1.053 210 A CA 0.353 52.419 52.037 0.048 0.000 0.755 210 A CB -0.068 19.057 19.000 0.209 0.000 0.978 210 A HN 0.843 nan 8.150 nan 0.000 0.507 211 L N 1.620 122.774 121.223 -0.114 0.000 2.333 211 L HA 0.844 5.190 4.340 0.009 0.000 0.269 211 L C -0.233 176.469 176.870 -0.280 0.000 1.010 211 L CA -0.235 54.477 54.840 -0.213 0.000 0.818 211 L CB 1.906 43.937 42.059 -0.047 0.000 1.306 211 L HN 0.829 nan 8.230 nan 0.000 0.430 212 E N 1.583 121.556 120.200 -0.378 0.000 2.363 212 E HA 0.326 4.682 4.350 0.009 0.000 0.281 212 E C -1.742 174.648 176.600 -0.350 0.000 0.953 212 E CA -0.704 55.528 56.400 -0.280 0.000 0.778 212 E CB 1.192 30.875 29.700 -0.029 0.000 1.220 212 E HN 0.722 nan 8.360 nan 0.000 0.431 213 H N 2.066 121.143 119.070 0.013 0.000 2.472 213 H HA 0.415 4.977 4.556 0.009 0.000 0.338 213 H C -0.474 174.813 175.328 -0.068 0.000 1.133 213 H CA -0.708 55.339 56.048 -0.002 0.000 1.216 213 H CB 1.699 31.462 29.762 0.002 0.000 1.497 213 H HN 0.347 nan 8.280 nan 0.000 0.500 214 Q N 1.966 121.801 119.800 0.057 0.000 2.331 214 Q HA 0.222 4.568 4.340 0.009 0.000 0.272 214 Q C -0.903 175.051 176.000 -0.077 0.000 1.062 214 Q CA -0.900 54.874 55.803 -0.049 0.000 0.806 214 Q CB 2.323 31.105 28.738 0.074 0.000 1.312 214 Q HN 0.481 nan 8.270 nan 0.000 0.431 215 Y N 0.217 120.541 120.300 0.039 0.000 2.397 215 Y HA 0.000 4.556 4.550 0.009 0.000 0.335 215 Y C 1.700 177.499 175.900 -0.168 0.000 1.213 215 Y CA -0.282 57.779 58.100 -0.064 0.000 1.391 215 Y CB 0.141 38.567 38.460 -0.057 0.000 1.293 215 Y HN 0.479 nan 8.280 nan 0.000 0.557 216 V N 2.305 122.118 119.914 -0.168 0.000 2.324 216 V HA -0.304 3.821 4.120 0.009 0.000 0.250 216 V C 1.696 177.630 176.094 -0.266 0.000 1.060 216 V CA 2.724 64.793 62.300 -0.385 0.000 1.042 216 V CB -0.406 30.819 31.823 -0.996 0.000 0.650 216 V HN 1.023 nan 8.190 nan 0.000 0.450 217 D N 0.412 120.693 120.400 -0.199 0.000 2.178 217 D HA -0.095 4.550 4.640 0.009 0.000 0.202 217 D C 2.002 178.211 176.300 -0.150 0.000 0.974 217 D CA 1.549 55.459 54.000 -0.151 0.000 0.841 217 D CB -0.496 40.236 40.800 -0.114 0.000 0.953 217 D HN 0.540 nan 8.370 nan 0.000 0.478 218 A N 0.278 123.024 122.820 -0.123 0.000 1.930 218 A HA 0.026 4.352 4.320 0.009 0.000 0.215 218 A C 2.225 179.464 177.584 -0.574 0.000 1.176 218 A CA 1.428 53.296 52.037 -0.283 0.000 0.632 218 A CB -0.521 18.430 19.000 -0.081 0.000 0.819 218 A HN 0.169 nan 8.150 nan 0.000 0.445 219 M N 0.492 119.952 119.600 -0.235 0.000 2.080 219 M HA -0.088 4.398 4.480 0.009 0.000 0.260 219 M C 2.187 178.368 176.300 -0.197 0.000 1.068 219 M CA 1.748 56.957 55.300 -0.152 0.000 1.109 219 M CB -0.687 31.826 32.600 -0.145 0.000 1.342 219 M HN 0.390 nan 8.290 nan 0.000 0.405 220 A N -0.226 122.482 122.820 -0.186 0.000 1.940 220 A HA -0.233 4.092 4.320 0.009 0.000 0.219 220 A C 2.132 179.638 177.584 -0.130 0.000 1.176 220 A CA 2.303 54.257 52.037 -0.138 0.000 0.631 220 A CB -0.816 18.112 19.000 -0.120 0.000 0.814 220 A HN 0.661 nan 8.150 nan 0.000 0.446 221 M N -1.232 118.248 119.600 -0.200 0.000 2.229 221 M HA -0.088 4.398 4.480 0.009 0.000 0.264 221 M C 1.957 178.213 176.300 -0.073 0.000 1.063 221 M CA 1.176 56.383 55.300 -0.154 0.000 1.114 221 M CB -0.645 31.845 32.600 -0.183 0.000 1.387 221 M HN 0.452 nan 8.290 nan 0.000 0.420 222 H N 0.619 119.720 119.070 0.051 0.000 2.389 222 H HA 0.020 4.582 4.556 0.009 0.000 0.299 222 H C 2.161 177.588 175.328 0.165 0.000 1.081 222 H CA 1.217 57.358 56.048 0.155 0.000 1.345 222 H CB -0.625 29.338 29.762 0.336 0.000 1.393 222 H HN 0.388 nan 8.280 nan 0.000 0.520 223 L N 0.418 121.712 121.223 0.118 0.000 2.362 223 L HA -0.099 4.246 4.340 0.009 0.000 0.219 223 L C 2.257 179.172 176.870 0.076 0.000 1.134 223 L CA 0.320 55.201 54.840 0.068 0.000 0.807 223 L CB -0.029 42.004 42.059 -0.044 0.000 0.927 223 L HN 0.071 nan 8.230 nan 0.000 0.447 224 V N -0.891 119.060 119.914 0.062 0.000 2.575 224 V HA -0.067 4.058 4.120 0.009 0.000 0.242 224 V C 2.366 178.499 176.094 0.065 0.000 1.045 224 V CA 1.117 63.445 62.300 0.048 0.000 1.065 224 V CB -0.221 31.616 31.823 0.022 0.000 0.717 224 V HN 0.352 nan 8.190 nan 0.000 0.467 225 R N 0.898 121.453 120.500 0.090 0.000 2.127 225 R HA 0.070 4.415 4.340 0.009 0.000 0.217 225 R C 0.916 177.270 176.300 0.089 0.000 1.074 225 R CA 1.252 57.403 56.100 0.086 0.000 0.991 225 R CB 0.129 30.486 30.300 0.097 0.000 0.895 225 R HN 0.590 nan 8.270 nan 0.000 0.450 226 S N -1.024 114.759 115.700 0.139 0.000 2.612 226 S HA 0.217 4.692 4.470 0.009 0.000 0.203 226 S C -2.281 172.418 174.600 0.166 0.000 0.965 226 S CA -0.966 57.288 58.200 0.089 0.000 1.157 226 S CB 1.164 64.369 63.200 0.010 0.000 1.526 226 S HN -0.091 nan 8.310 nan 0.000 0.423 227 P HA 0.041 nan 4.420 nan 0.000 0.225 227 P C 1.497 178.927 177.300 0.216 0.000 1.148 227 P CA 1.136 64.418 63.100 0.304 0.000 0.779 227 P CB -0.124 31.673 31.700 0.161 0.000 0.780 228 A N 1.184 124.040 122.820 0.061 0.000 2.172 228 A HA -0.147 4.178 4.320 0.009 0.000 0.216 228 A C 2.128 179.652 177.584 -0.101 0.000 1.154 228 A CA 0.866 52.897 52.037 -0.010 0.000 0.701 228 A CB -1.078 17.903 19.000 -0.031 0.000 0.789 228 A HN 0.330 nan 8.150 nan 0.000 0.465 229 R N -1.976 118.370 120.500 -0.256 0.000 2.334 229 R HA 0.327 4.673 4.340 0.009 0.000 0.220 229 R C -0.890 175.031 176.300 -0.631 0.000 0.917 229 R CA -0.235 55.577 56.100 -0.479 0.000 1.073 229 R CB -0.238 29.708 30.300 -0.590 0.000 1.056 229 R HN 0.258 nan 8.270 nan 0.000 0.506 230 F N -0.041 119.868 119.950 -0.068 0.000 2.492 230 F HA 0.329 4.862 4.527 0.010 0.000 0.327 230 F C 0.777 176.576 175.800 -0.001 0.000 1.079 230 F CA -1.223 56.765 58.000 -0.021 0.000 0.967 230 F CB 1.753 40.763 39.000 0.017 0.000 1.169 230 F HN -0.153 nan 8.300 nan 0.000 0.472 231 D N 0.495 121.049 120.400 0.256 0.000 2.928 231 D HA 0.173 4.818 4.640 0.009 0.000 0.265 231 D C -0.416 175.966 176.300 0.137 0.000 1.542 231 D CA 0.794 54.889 54.000 0.159 0.000 1.133 231 D CB 0.247 41.138 40.800 0.152 0.000 1.057 231 D HN 0.101 nan 8.370 nan 0.000 0.331 232 V N 0.998 120.983 119.914 0.117 0.000 2.612 232 V HA 0.584 4.709 4.120 0.009 0.000 0.301 232 V C -0.190 175.916 176.094 0.020 0.000 1.046 232 V CA -0.718 61.604 62.300 0.036 0.000 0.946 232 V CB 2.013 33.821 31.823 -0.026 0.000 1.003 232 V HN 0.122 nan 8.190 nan 0.000 0.459 233 V N 3.754 123.654 119.914 -0.024 0.000 2.686 233 V HA 0.553 4.678 4.120 0.009 0.000 0.306 233 V C -0.775 175.294 176.094 -0.042 0.000 1.065 233 V CA -0.575 61.698 62.300 -0.045 0.000 0.894 233 V CB 2.168 33.938 31.823 -0.087 0.000 1.004 233 V HN 0.609 nan 8.190 nan 0.000 0.424 234 V N 4.521 124.425 119.914 -0.017 0.000 2.656 234 V HA 0.929 5.055 4.120 0.009 0.000 0.307 234 V C -0.388 175.819 176.094 0.188 0.000 1.051 234 V CA 0.375 62.708 62.300 0.056 0.000 0.893 234 V CB 2.234 34.049 31.823 -0.013 0.000 0.999 234 V HN 1.085 nan 8.190 nan 0.000 0.426 235 T N 3.258 117.926 114.554 0.189 0.000 2.693 235 T HA 0.624 4.979 4.350 0.009 0.000 0.304 235 T C 0.012 174.615 174.700 -0.160 0.000 1.471 235 T CA 0.176 62.255 62.100 -0.034 0.000 0.993 235 T CB 1.297 70.119 68.868 -0.077 0.000 1.554 235 T HN 1.181 nan 8.240 nan 0.000 0.496 236 G N 1.040 109.457 108.800 -0.638 0.000 2.621 236 G HA2 0.251 4.216 3.960 0.009 0.000 0.271 236 G HA3 0.251 4.216 3.960 0.009 0.000 0.271 236 G C 0.976 175.821 174.900 -0.092 0.000 1.236 236 G CA -0.172 44.729 45.100 -0.333 0.000 0.958 236 G HN 0.685 nan 8.290 nan 0.000 0.512 237 N N -0.621 118.100 118.700 0.035 0.000 2.018 237 N HA -0.162 4.584 4.740 0.009 0.000 0.196 237 N C 2.228 177.559 175.510 -0.299 0.000 1.043 237 N CA 1.609 54.605 53.050 -0.091 0.000 0.856 237 N CB -0.276 38.138 38.487 -0.122 0.000 1.042 237 N HN 0.519 nan 8.380 nan 0.000 0.423 238 I N -0.202 120.036 120.570 -0.554 0.000 2.163 238 I HA -0.234 3.942 4.170 0.009 0.000 0.240 238 I C 1.605 177.708 176.117 -0.024 0.000 1.081 238 I CA 1.064 62.105 61.300 -0.431 0.000 1.353 238 I CB -0.169 37.543 38.000 -0.481 0.000 1.054 238 I HN -0.057 nan 8.210 nan 0.000 0.407 239 F N 1.343 121.206 119.950 -0.145 0.000 2.126 239 F HA -0.090 4.443 4.527 0.011 0.000 0.299 239 F C 2.587 178.331 175.800 -0.093 0.000 1.096 239 F CA 0.978 58.905 58.000 -0.122 0.000 1.255 239 F CB -2.025 36.868 39.000 -0.178 0.000 0.997 239 F HN 0.125 nan 8.300 nan 0.000 0.479 240 G N -0.390 108.466 108.800 0.093 0.000 2.446 240 G HA2 -0.313 3.653 3.960 0.009 0.000 0.217 240 G HA3 -0.313 3.653 3.960 0.009 0.000 0.217 240 G C 1.534 176.471 174.900 0.063 0.000 1.168 240 G CA 1.175 46.308 45.100 0.054 0.000 0.771 240 G HN 0.307 nan 8.290 nan 0.000 0.551 241 D N 0.789 121.240 120.400 0.085 0.000 2.116 241 D HA -0.124 4.522 4.640 0.009 0.000 0.193 241 D C 2.571 178.924 176.300 0.089 0.000 0.998 241 D CA 0.917 54.986 54.000 0.115 0.000 0.836 241 D CB -0.305 40.617 40.800 0.203 0.000 0.951 241 D HN 0.395 nan 8.370 nan 0.000 0.449 242 I N -0.013 120.614 120.570 0.095 0.000 2.202 242 I HA -0.232 3.944 4.170 0.009 0.000 0.242 242 I C 2.518 178.652 176.117 0.027 0.000 1.091 242 I CA 0.613 61.952 61.300 0.065 0.000 1.368 242 I CB -0.184 37.859 38.000 0.072 0.000 1.058 242 I HN 0.043 nan 8.210 nan 0.000 0.410 243 L N 0.259 121.493 121.223 0.017 0.000 2.109 243 L HA -0.142 4.204 4.340 0.009 0.000 0.207 243 L C 2.780 179.639 176.870 -0.018 0.000 1.086 243 L CA 1.443 56.269 54.840 -0.023 0.000 0.760 243 L CB -0.720 41.305 42.059 -0.056 0.000 0.910 243 L HN 0.328 nan 8.230 nan 0.000 0.437 244 S N -0.950 114.752 115.700 0.003 0.000 2.368 244 S HA -0.153 4.322 4.470 0.009 0.000 0.224 244 S C 1.537 176.144 174.600 0.012 0.000 1.029 244 S CA 1.024 59.227 58.200 0.006 0.000 0.988 244 S CB -0.389 62.820 63.200 0.015 0.000 0.838 244 S HN 0.345 nan 8.310 nan 0.000 0.462 245 D N 1.595 122.008 120.400 0.021 0.000 2.117 245 D HA -0.015 4.630 4.640 0.009 0.000 0.197 245 D C 1.904 178.212 176.300 0.013 0.000 0.987 245 D CA 0.726 54.739 54.000 0.022 0.000 0.829 245 D CB -0.507 40.311 40.800 0.030 0.000 0.961 245 D HN 0.316 nan 8.370 nan 0.000 0.460 246 L N 1.154 122.380 121.223 0.004 0.000 2.017 246 L HA -0.093 4.252 4.340 0.009 0.000 0.208 246 L C 2.134 179.001 176.870 -0.004 0.000 1.073 246 L CA 1.925 56.763 54.840 -0.004 0.000 0.745 246 L CB -0.958 41.090 42.059 -0.019 0.000 0.894 246 L HN -0.024 nan 8.230 nan 0.000 0.432 247 A N -0.703 122.111 122.820 -0.010 0.000 1.908 247 A HA -0.256 4.070 4.320 0.009 0.000 0.218 247 A C 2.520 180.107 177.584 0.005 0.000 1.181 247 A CA 2.351 54.384 52.037 -0.007 0.000 0.627 247 A CB -1.329 17.662 19.000 -0.015 0.000 0.818 247 A HN 0.711 nan 8.150 nan 0.000 0.445 248 S N 0.286 115.992 115.700 0.010 0.000 2.392 248 S HA -0.210 4.265 4.470 0.009 0.000 0.232 248 S C 1.756 176.370 174.600 0.022 0.000 1.041 248 S CA 2.120 60.331 58.200 0.019 0.000 1.026 248 S CB -1.375 61.839 63.200 0.022 0.000 0.845 248 S HN 1.255 nan 8.310 nan 0.000 0.465 249 V N -0.530 119.395 119.914 0.018 0.000 3.306 249 V HA 0.276 4.402 4.120 0.009 0.000 0.264 249 V C 2.123 178.230 176.094 0.020 0.000 1.149 249 V CA 0.745 63.057 62.300 0.020 0.000 1.143 249 V CB -1.056 30.777 31.823 0.017 0.000 0.767 249 V HN 0.499 nan 8.190 nan 0.000 0.476 250 L N 0.344 121.577 121.223 0.018 0.000 2.079 250 L HA -0.028 4.318 4.340 0.009 0.000 0.210 250 L C -0.014 176.868 176.870 0.020 0.000 1.081 250 L CA 1.795 56.645 54.840 0.018 0.000 0.752 250 L CB -1.686 40.383 42.059 0.016 0.000 0.896 250 L HN 0.410 nan 8.230 nan 0.000 0.433 251 P HA 0.057 nan 4.420 nan 0.000 0.235 251 P C 0.969 178.296 177.300 0.045 0.000 1.177 251 P CA 1.278 64.398 63.100 0.032 0.000 0.785 251 P CB 0.406 32.127 31.700 0.034 0.000 0.885 252 G N -1.393 107.431 108.800 0.039 0.000 2.194 252 G HA2 -0.207 3.759 3.960 0.009 0.000 0.236 252 G HA3 -0.207 3.759 3.960 0.009 0.000 0.236 252 G C 0.330 175.254 174.900 0.040 0.000 0.987 252 G CA 0.149 45.272 45.100 0.037 0.000 0.635 252 G HN 0.508 nan 8.290 nan 0.000 0.520 253 S N 0.091 115.821 115.700 0.051 0.000 2.524 253 S HA 0.555 5.031 4.470 0.009 0.000 0.227 253 S C 1.200 175.836 174.600 0.060 0.000 1.304 253 S CA -0.416 57.814 58.200 0.049 0.000 1.185 253 S CB 0.356 63.584 63.200 0.047 0.000 1.104 253 S HN 0.316 nan 8.310 nan 0.000 0.475 254 L N 4.027 125.282 121.223 0.054 0.000 2.191 254 L HA 0.120 4.465 4.340 0.009 0.000 0.212 254 L C 2.592 179.517 176.870 0.091 0.000 1.103 254 L CA 2.135 57.013 54.840 0.064 0.000 0.769 254 L CB -0.831 41.261 42.059 0.055 0.000 0.908 254 L HN 0.759 nan 8.230 nan 0.000 0.438 255 G N -1.143 107.708 108.800 0.084 0.000 2.559 255 G HA2 -0.102 3.864 3.960 0.009 0.000 0.216 255 G HA3 -0.102 3.864 3.960 0.009 0.000 0.216 255 G C 1.441 176.430 174.900 0.148 0.000 1.126 255 G CA 0.185 45.358 45.100 0.121 0.000 0.778 255 G HN 0.375 nan 8.290 nan 0.000 0.543 256 L N -0.095 121.193 121.223 0.109 0.000 2.558 256 L HA 0.315 4.660 4.340 0.009 0.000 0.225 256 L C 0.535 177.490 176.870 0.142 0.000 1.128 256 L CA -0.143 54.769 54.840 0.120 0.000 0.868 256 L CB -0.150 41.995 42.059 0.143 0.000 1.006 256 L HN 0.090 nan 8.230 nan 0.000 0.454 257 L N 2.510 123.804 121.223 0.118 0.000 2.331 257 L HA 0.281 4.627 4.340 0.009 0.000 0.278 257 L C -2.003 174.906 176.870 0.065 0.000 1.106 257 L CA -1.542 53.355 54.840 0.095 0.000 0.824 257 L CB 0.543 42.642 42.059 0.067 0.000 1.142 257 L HN -0.170 nan 8.230 nan 0.000 0.443 258 P HA 0.360 nan 4.420 nan 0.000 0.301 258 P C -1.032 176.299 177.300 0.052 0.000 1.309 258 P CA -0.621 62.519 63.100 0.066 0.000 0.782 258 P CB 2.054 33.820 31.700 0.109 0.000 1.282 259 S N -1.894 113.839 115.700 0.055 0.000 2.547 259 S HA 0.699 5.174 4.470 0.009 0.000 0.270 259 S C -1.906 172.711 174.600 0.028 0.000 1.150 259 S CA -0.517 57.696 58.200 0.022 0.000 0.850 259 S CB 0.707 63.894 63.200 -0.021 0.000 1.118 259 S HN 0.709 nan 8.310 nan 0.000 0.461 260 A N 1.974 124.760 122.820 -0.057 0.000 2.515 260 A HA 0.842 5.167 4.320 0.009 0.000 0.298 260 A C -1.027 176.369 177.584 -0.312 0.000 1.059 260 A CA -0.607 51.298 52.037 -0.221 0.000 0.698 260 A CB 1.957 20.918 19.000 -0.065 0.000 1.289 260 A HN 0.729 nan 8.150 nan 0.000 0.404 261 S N 0.823 116.245 115.700 -0.464 0.000 2.552 261 S HA 0.646 5.122 4.470 0.009 0.000 0.314 261 S C -1.021 173.298 174.600 -0.469 0.000 1.099 261 S CA -0.346 57.626 58.200 -0.381 0.000 1.070 261 S CB 0.783 63.799 63.200 -0.308 0.000 0.998 261 S HN 0.508 nan 8.310 nan 0.000 0.474 262 L N 2.630 123.590 121.223 -0.438 0.000 2.334 262 L HA 0.958 5.303 4.340 0.009 0.000 0.273 262 L C 0.802 177.218 176.870 -0.758 0.000 1.013 262 L CA 0.339 54.891 54.840 -0.480 0.000 0.816 262 L CB 1.517 43.353 42.059 -0.370 0.000 1.278 262 L HN 0.877 nan 8.230 nan 0.000 0.431 263 G N 1.322 109.718 108.800 -0.673 0.000 2.565 263 G HA2 0.125 4.090 3.960 0.009 0.000 0.142 263 G HA3 0.125 4.090 3.960 0.009 0.000 0.142 263 G C 0.226 174.962 174.900 -0.274 0.000 1.181 263 G CA -0.239 44.325 45.100 -0.892 0.000 1.066 263 G HN 0.392 nan 8.290 nan 0.000 0.530 264 R N 0.199 120.652 120.500 -0.079 0.000 2.073 264 R HA 0.154 4.499 4.340 0.009 0.000 0.229 264 R C 1.516 177.798 176.300 -0.029 0.000 1.120 264 R CA 1.852 57.965 56.100 0.023 0.000 0.967 264 R CB -0.642 29.702 30.300 0.073 0.000 0.862 264 R HN 0.545 nan 8.270 nan 0.000 0.436 265 G N -0.719 108.042 108.800 -0.065 0.000 3.019 265 G HA2 0.133 4.099 3.960 0.009 0.000 0.152 265 G HA3 0.133 4.099 3.960 0.009 0.000 0.152 265 G C -0.881 173.963 174.900 -0.094 0.000 1.320 265 G CA -0.392 44.671 45.100 -0.062 0.000 1.013 265 G HN 0.174 nan 8.290 nan 0.000 0.593 266 T N 3.451 117.951 114.554 -0.091 0.000 2.761 266 T HA 0.340 4.695 4.350 0.009 0.000 0.287 266 T C -2.153 172.447 174.700 -0.166 0.000 0.931 266 T CA -0.548 61.493 62.100 -0.098 0.000 1.164 266 T CB 1.023 69.849 68.868 -0.071 0.000 0.876 266 T HN 0.254 nan 8.240 nan 0.000 0.534 267 P HA 0.243 nan 4.420 nan 0.000 0.269 267 P C -0.766 176.221 177.300 -0.522 0.000 1.215 267 P CA -0.338 62.529 63.100 -0.389 0.000 0.780 267 P CB 0.646 32.157 31.700 -0.316 0.000 0.898 268 V N 2.487 121.930 119.914 -0.785 0.000 2.656 268 V HA 0.480 4.605 4.120 0.009 0.000 0.307 268 V C -0.360 175.191 176.094 -0.905 0.000 1.051 268 V CA -0.375 61.561 62.300 -0.606 0.000 0.893 268 V CB 1.370 32.958 31.823 -0.392 0.000 0.999 268 V HN 0.340 nan 8.190 nan 0.000 0.426 269 F N 2.443 122.350 119.950 -0.072 0.000 2.540 269 F HA 0.789 5.322 4.527 0.010 0.000 0.317 269 F C 0.170 175.940 175.800 -0.051 0.000 1.104 269 F CA -0.494 57.481 58.000 -0.043 0.000 0.913 269 F CB 2.029 41.029 39.000 -0.000 0.000 1.170 269 F HN 0.678 nan 8.300 nan 0.000 0.450 270 E N 1.635 121.883 120.200 0.080 0.000 2.401 270 E HA 0.525 4.880 4.350 0.009 0.000 0.280 270 E C -3.359 173.216 176.600 -0.043 0.000 1.039 270 E CA -2.592 53.810 56.400 0.004 0.000 0.814 270 E CB 2.299 31.970 29.700 -0.048 0.000 1.275 270 E HN 0.091 nan 8.360 nan 0.000 0.448 271 P HA 0.032 nan 4.420 nan 0.000 0.274 271 P C 0.529 177.668 177.300 -0.269 0.000 1.231 271 P CA -0.430 62.500 63.100 -0.282 0.000 0.790 271 P CB 0.957 32.218 31.700 -0.732 0.000 0.951 272 V N 0.811 120.612 119.914 -0.188 0.000 2.488 272 V HA -0.129 3.997 4.120 0.009 0.000 0.246 272 V C 1.070 177.118 176.094 -0.076 0.000 1.046 272 V CA 1.350 63.596 62.300 -0.090 0.000 1.053 272 V CB -1.792 30.022 31.823 -0.015 0.000 0.679 272 V HN 0.733 nan 8.190 nan 0.000 0.458 273 H N 0.386 119.475 119.070 0.031 0.000 3.044 273 H HA 0.358 4.920 4.556 0.009 0.000 0.356 273 H C 0.669 176.015 175.328 0.030 0.000 1.134 273 H CA 0.103 56.167 56.048 0.027 0.000 1.387 273 H CB -0.261 29.514 29.762 0.022 0.000 1.325 273 H HN 0.171 nan 8.280 nan 0.000 0.609 274 G N -0.465 108.491 108.800 0.260 0.000 2.588 274 G HA2 0.253 4.219 3.960 0.009 0.000 0.278 274 G HA3 0.253 4.219 3.960 0.009 0.000 0.278 274 G C 0.777 175.818 174.900 0.235 0.000 1.307 274 G CA -0.300 44.911 45.100 0.185 0.000 1.016 274 G HN 0.926 nan 8.290 nan 0.000 0.503 275 S N -1.459 114.335 115.700 0.156 0.000 2.558 275 S HA 0.329 4.805 4.470 0.009 0.000 0.217 275 S C 1.513 176.166 174.600 0.088 0.000 0.975 275 S CA 1.026 59.312 58.200 0.142 0.000 0.912 275 S CB -0.232 63.053 63.200 0.141 0.000 0.776 275 S HN 2.145 nan 8.310 nan 0.000 0.526 276 A N 2.692 125.548 122.820 0.060 0.000 2.261 276 A HA -0.098 4.228 4.320 0.009 0.000 0.282 276 A C -0.599 177.006 177.584 0.035 0.000 1.403 276 A CA 0.624 52.675 52.037 0.023 0.000 0.753 276 A CB -1.695 17.285 19.000 -0.034 0.000 1.125 276 A HN 0.576 nan 8.150 nan 0.000 0.358 277 P HA -0.120 nan 4.420 nan 0.000 0.226 277 P C 0.949 178.268 177.300 0.032 0.000 1.146 277 P CA 1.323 64.461 63.100 0.062 0.000 0.773 277 P CB 0.148 31.891 31.700 0.072 0.000 0.772 278 D N 1.223 121.634 120.400 0.018 0.000 2.087 278 D HA -0.159 4.487 4.640 0.009 0.000 0.192 278 D C 1.545 177.846 176.300 0.002 0.000 0.993 278 D CA 1.289 55.292 54.000 0.006 0.000 0.828 278 D CB -0.470 40.329 40.800 -0.001 0.000 0.968 278 D HN 0.277 nan 8.370 nan 0.000 0.448 279 I N -2.055 118.513 120.570 -0.003 0.000 3.891 279 I HA 0.466 4.642 4.170 0.009 0.000 0.331 279 I C 0.173 176.291 176.117 0.001 0.000 1.406 279 I CA -0.635 60.661 61.300 -0.007 0.000 1.139 279 I CB 0.013 38.000 38.000 -0.022 0.000 1.056 279 I HN -0.115 nan 8.210 nan 0.000 0.399 280 A N 1.971 124.800 122.820 0.015 0.000 2.505 280 A HA 0.448 4.774 4.320 0.009 0.000 0.271 280 A C 1.433 179.034 177.584 0.028 0.000 1.112 280 A CA 0.647 52.702 52.037 0.029 0.000 0.781 280 A CB -0.902 18.128 19.000 0.050 0.000 1.059 280 A HN 1.148 nan 8.150 nan 0.000 0.508 281 G N 2.351 111.167 108.800 0.027 0.000 2.212 281 G HA2 -0.234 3.732 3.960 0.009 0.000 0.255 281 G HA3 -0.234 3.732 3.960 0.009 0.000 0.255 281 G C 0.466 175.378 174.900 0.019 0.000 1.062 281 G CA 0.705 45.821 45.100 0.027 0.000 0.815 281 G HN 0.817 nan 8.290 nan 0.000 0.497 282 K N -0.659 119.749 120.400 0.013 0.000 2.373 282 K HA 0.453 4.778 4.320 0.009 0.000 0.200 282 K C 1.820 178.425 176.600 0.009 0.000 1.054 282 K CA 0.586 56.878 56.287 0.009 0.000 1.065 282 K CB 0.517 33.019 32.500 0.004 0.000 0.886 282 K HN 1.348 nan 8.250 nan 0.000 0.546 283 G N 2.087 110.894 108.800 0.011 0.000 2.160 283 G HA2 -0.237 3.728 3.960 0.009 0.000 0.244 283 G HA3 -0.237 3.728 3.960 0.009 0.000 0.244 283 G C 0.554 175.459 174.900 0.008 0.000 1.022 283 G CA 0.650 45.759 45.100 0.014 0.000 0.741 283 G HN 0.448 nan 8.290 nan 0.000 0.508 284 I N -3.401 117.166 120.570 -0.005 0.000 4.312 284 I HA 0.702 4.878 4.170 0.009 0.000 0.324 284 I C 1.357 177.447 176.117 -0.046 0.000 1.298 284 I CA 0.308 61.596 61.300 -0.020 0.000 1.231 284 I CB 0.087 38.074 38.000 -0.020 0.000 1.152 284 I HN 0.496 nan 8.210 nan 0.000 0.421 285 A N 3.376 126.167 122.820 -0.049 0.000 2.580 285 A HA -0.084 4.241 4.320 0.009 0.000 0.244 285 A C 0.244 177.768 177.584 -0.100 0.000 1.045 285 A CA 0.398 52.384 52.037 -0.084 0.000 0.761 285 A CB -0.445 18.514 19.000 -0.068 0.000 0.962 285 A HN 0.584 nan 8.150 nan 0.000 0.512 286 N N 3.583 122.189 118.700 -0.157 0.000 2.427 286 N HA 0.134 4.879 4.740 0.009 0.000 0.269 286 N C -1.587 173.844 175.510 -0.132 0.000 1.235 286 N CA -1.790 51.128 53.050 -0.219 0.000 0.934 286 N CB 0.892 39.226 38.487 -0.255 0.000 1.121 286 N HN 0.371 nan 8.380 nan 0.000 0.480 287 P HA 0.065 nan 4.420 nan 0.000 0.257 287 P C 0.845 178.192 177.300 0.078 0.000 1.281 287 P CA 0.183 63.312 63.100 0.048 0.000 0.826 287 P CB 0.282 32.046 31.700 0.107 0.000 1.237 288 T N 0.999 115.542 114.554 -0.019 0.000 2.597 288 T HA -0.232 4.124 4.350 0.009 0.000 0.267 288 T C 1.976 176.738 174.700 0.105 0.000 1.053 288 T CA 2.412 64.546 62.100 0.057 0.000 1.165 288 T CB -0.849 67.991 68.868 -0.046 0.000 0.863 288 T HN 0.148 nan 8.240 nan 0.000 0.427 289 A N 1.210 124.105 122.820 0.125 0.000 1.940 289 A HA 0.083 4.409 4.320 0.009 0.000 0.219 289 A C 2.617 180.252 177.584 0.085 0.000 1.176 289 A CA 2.066 54.173 52.037 0.117 0.000 0.631 289 A CB -1.074 17.997 19.000 0.118 0.000 0.814 289 A HN 0.553 nan 8.150 nan 0.000 0.446 290 A N -0.186 122.697 122.820 0.106 0.000 1.898 290 A HA -0.026 4.299 4.320 0.009 0.000 0.216 290 A C 2.099 179.726 177.584 0.072 0.000 1.181 290 A CA 1.440 53.526 52.037 0.081 0.000 0.620 290 A CB -0.563 18.495 19.000 0.096 0.000 0.819 290 A HN 0.490 nan 8.150 nan 0.000 0.442 291 I N -0.208 120.414 120.570 0.087 0.000 2.226 291 I HA -0.245 3.930 4.170 0.009 0.000 0.245 291 I C 2.207 178.366 176.117 0.070 0.000 1.100 291 I CA 1.087 62.432 61.300 0.074 0.000 1.374 291 I CB -0.305 37.754 38.000 0.099 0.000 1.057 291 I HN 0.258 nan 8.210 nan 0.000 0.413 292 L N -0.364 120.917 121.223 0.096 0.000 2.201 292 L HA -0.141 4.205 4.340 0.009 0.000 0.212 292 L C 2.564 179.492 176.870 0.097 0.000 1.105 292 L CA 0.788 55.695 54.840 0.111 0.000 0.775 292 L CB -0.528 41.627 42.059 0.160 0.000 0.913 292 L HN 0.169 nan 8.230 nan 0.000 0.440 293 S N 0.056 115.810 115.700 0.090 0.000 2.371 293 S HA -0.107 4.369 4.470 0.009 0.000 0.224 293 S C 2.289 176.911 174.600 0.036 0.000 1.029 293 S CA 1.082 59.347 58.200 0.109 0.000 0.978 293 S CB -0.200 63.070 63.200 0.117 0.000 0.833 293 S HN 0.486 nan 8.310 nan 0.000 0.466 294 A N 1.839 124.664 122.820 0.007 0.000 1.892 294 A HA -0.061 4.264 4.320 0.009 0.000 0.218 294 A C 2.362 179.900 177.584 -0.076 0.000 1.188 294 A CA 1.975 53.983 52.037 -0.050 0.000 0.631 294 A CB -1.224 17.758 19.000 -0.031 0.000 0.822 294 A HN 0.533 nan 8.150 nan 0.000 0.447 295 A N -0.744 122.062 122.820 -0.023 0.000 1.908 295 A HA -0.148 4.177 4.320 0.009 0.000 0.218 295 A C 2.264 179.815 177.584 -0.055 0.000 1.181 295 A CA 1.897 53.920 52.037 -0.024 0.000 0.627 295 A CB -0.555 18.458 19.000 0.023 0.000 0.818 295 A HN 0.558 nan 8.150 nan 0.000 0.445 296 M N -1.470 118.121 119.600 -0.016 0.000 2.213 296 M HA -0.112 4.374 4.480 0.009 0.000 0.263 296 M C 2.431 178.583 176.300 -0.246 0.000 1.062 296 M CA 1.820 57.149 55.300 0.049 0.000 1.105 296 M CB -0.361 32.418 32.600 0.300 0.000 1.385 296 M HN 0.630 nan 8.290 nan 0.000 0.417 297 M N 0.699 119.887 119.600 -0.687 0.000 2.117 297 M HA -0.210 4.275 4.480 0.009 0.000 0.262 297 M C 1.936 178.047 176.300 -0.314 0.000 1.065 297 M CA 1.724 56.302 55.300 -1.203 0.000 1.114 297 M CB -0.084 32.012 32.600 -0.839 0.000 1.361 297 M HN 0.249 nan 8.290 nan 0.000 0.408 298 L N -0.129 121.024 121.223 -0.117 0.000 2.083 298 L HA -0.233 4.113 4.340 0.009 0.000 0.209 298 L C 2.481 179.347 176.870 -0.007 0.000 1.083 298 L CA 1.812 56.672 54.840 0.035 0.000 0.752 298 L CB -0.707 41.332 42.059 -0.033 0.000 0.899 298 L HN 0.474 nan 8.230 nan 0.000 0.433 299 E N -0.974 119.135 120.200 -0.152 0.000 2.076 299 E HA -0.164 4.192 4.350 0.009 0.000 0.190 299 E C 1.995 178.371 176.600 -0.373 0.000 0.979 299 E CA 0.758 56.989 56.400 -0.282 0.000 0.807 299 E CB 0.180 29.628 29.700 -0.420 0.000 0.761 299 E HN 0.556 nan 8.360 nan 0.000 0.454 300 H N -1.215 117.857 119.070 0.004 0.000 2.595 300 H HA 0.262 4.824 4.556 0.010 0.000 0.265 300 H C 1.537 176.876 175.328 0.017 0.000 0.953 300 H CA 0.796 56.882 56.048 0.064 0.000 1.197 300 H CB 0.714 30.587 29.762 0.185 0.000 1.438 300 H HN 0.250 nan 8.280 nan 0.000 0.531 301 A N 0.423 123.219 122.820 -0.040 0.000 1.924 301 A HA 0.076 4.401 4.320 0.009 0.000 0.211 301 A C 1.255 178.489 177.584 -0.584 0.000 1.198 301 A CA 0.561 52.382 52.037 -0.359 0.000 0.657 301 A CB -0.273 18.313 19.000 -0.689 0.000 0.852 301 A HN 0.158 nan 8.150 nan 0.000 0.454 302 F N -1.024 118.909 119.950 -0.028 0.000 2.682 302 F HA 0.398 4.931 4.527 0.010 0.000 0.308 302 F C 1.750 177.534 175.800 -0.026 0.000 1.093 302 F CA 0.257 58.243 58.000 -0.024 0.000 1.244 302 F CB 0.416 39.391 39.000 -0.043 0.000 1.052 302 F HN 0.340 nan 8.300 nan 0.000 0.573 303 G N 1.120 109.968 108.800 0.080 0.000 2.168 303 G HA2 -0.326 3.640 3.960 0.009 0.000 0.263 303 G HA3 -0.326 3.640 3.960 0.009 0.000 0.263 303 G C 0.436 175.358 174.900 0.036 0.000 0.977 303 G CA 0.103 45.227 45.100 0.041 0.000 0.659 303 G HN 0.335 nan 8.290 nan 0.000 0.533 304 L N 1.644 122.899 121.223 0.054 0.000 2.437 304 L HA 0.197 4.543 4.340 0.009 0.000 0.243 304 L C 2.162 179.025 176.870 -0.012 0.000 1.346 304 L CA -0.643 54.211 54.840 0.023 0.000 1.233 304 L CB 0.100 42.173 42.059 0.023 0.000 1.436 304 L HN 0.086 nan 8.230 nan 0.000 0.416 305 V N 0.749 120.650 119.914 -0.021 0.000 2.233 305 V HA -0.286 3.839 4.120 0.009 0.000 0.247 305 V C 2.185 178.268 176.094 -0.019 0.000 1.050 305 V CA 2.016 64.295 62.300 -0.035 0.000 1.010 305 V CB -0.327 31.481 31.823 -0.025 0.000 0.637 305 V HN 0.666 nan 8.190 nan 0.000 0.444 306 E N 0.401 120.597 120.200 -0.007 0.000 2.136 306 E HA -0.284 4.072 4.350 0.009 0.000 0.202 306 E C 1.884 178.481 176.600 -0.005 0.000 1.019 306 E CA 1.504 57.902 56.400 -0.002 0.000 0.819 306 E CB -0.650 29.050 29.700 -0.000 0.000 0.739 306 E HN 0.409 nan 8.360 nan 0.000 0.458 307 L N 0.120 121.336 121.223 -0.011 0.000 2.072 307 L HA 0.017 4.362 4.340 0.009 0.000 0.205 307 L C 2.174 179.035 176.870 -0.015 0.000 1.079 307 L CA 1.774 56.604 54.840 -0.016 0.000 0.752 307 L CB -0.886 41.157 42.059 -0.026 0.000 0.906 307 L HN 0.173 nan 8.230 nan 0.000 0.436 308 A N -0.741 122.067 122.820 -0.020 0.000 1.908 308 A HA -0.203 4.123 4.320 0.009 0.000 0.218 308 A C 2.294 179.882 177.584 0.006 0.000 1.181 308 A CA 1.392 53.418 52.037 -0.018 0.000 0.627 308 A CB -0.461 18.514 19.000 -0.043 0.000 0.818 308 A HN 0.342 nan 8.150 nan 0.000 0.445 309 R N 0.066 120.571 120.500 0.008 0.000 2.120 309 R HA -0.061 4.284 4.340 0.009 0.000 0.234 309 R C 1.876 178.193 176.300 0.028 0.000 1.123 309 R CA 1.335 57.451 56.100 0.025 0.000 0.975 309 R CB -0.473 29.840 30.300 0.020 0.000 0.866 309 R HN 0.592 nan 8.270 nan 0.000 0.446 310 K N 0.336 120.744 120.400 0.014 0.000 2.062 310 K HA -0.027 4.299 4.320 0.009 0.000 0.205 310 K C 2.165 178.770 176.600 0.009 0.000 1.051 310 K CA 0.991 57.284 56.287 0.011 0.000 0.941 310 K CB -0.084 32.418 32.500 0.003 0.000 0.719 310 K HN -0.057 nan 8.250 nan 0.000 0.440 311 V N 2.036 121.955 119.914 0.007 0.000 2.233 311 V HA -0.278 3.847 4.120 0.009 0.000 0.247 311 V C 2.038 178.143 176.094 0.019 0.000 1.050 311 V CA 1.904 64.208 62.300 0.006 0.000 1.010 311 V CB -0.563 31.264 31.823 0.007 0.000 0.637 311 V HN 0.356 nan 8.190 nan 0.000 0.444 312 E N -0.094 120.140 120.200 0.057 0.000 2.070 312 E HA -0.307 4.049 4.350 0.009 0.000 0.197 312 E C 2.048 178.701 176.600 0.088 0.000 1.004 312 E CA 1.696 58.168 56.400 0.120 0.000 0.805 312 E CB -0.280 29.530 29.700 0.184 0.000 0.744 312 E HN 0.601 nan 8.360 nan 0.000 0.451 313 D N 0.042 120.477 120.400 0.057 0.000 2.117 313 D HA -0.097 4.549 4.640 0.009 0.000 0.198 313 D C 1.879 178.140 176.300 -0.065 0.000 0.982 313 D CA 1.336 55.350 54.000 0.023 0.000 0.828 313 D CB -0.105 40.709 40.800 0.024 0.000 0.967 313 D HN 0.158 nan 8.370 nan 0.000 0.464 314 A N -0.060 122.723 122.820 -0.061 0.000 1.902 314 A HA -0.134 4.192 4.320 0.009 0.000 0.217 314 A C 2.562 180.024 177.584 -0.203 0.000 1.181 314 A CA 1.648 53.622 52.037 -0.104 0.000 0.623 314 A CB -0.862 18.113 19.000 -0.041 0.000 0.818 314 A HN 0.197 nan 8.150 nan 0.000 0.443 315 V N -0.116 119.700 119.914 -0.163 0.000 2.343 315 V HA -0.266 3.860 4.120 0.009 0.000 0.247 315 V C 3.067 178.959 176.094 -0.336 0.000 1.051 315 V CA 1.951 64.128 62.300 -0.205 0.000 1.036 315 V CB -1.299 30.450 31.823 -0.123 0.000 0.654 315 V HN 0.638 nan 8.190 nan 0.000 0.451 316 A N 0.058 122.645 122.820 -0.389 0.000 1.873 316 A HA -0.304 4.022 4.320 0.009 0.000 0.218 316 A C 2.258 179.678 177.584 -0.273 0.000 1.193 316 A CA 2.380 54.163 52.037 -0.424 0.000 0.629 316 A CB -0.539 18.414 19.000 -0.077 0.000 0.826 316 A HN 0.554 nan 8.150 nan 0.000 0.447 317 K N -0.268 119.947 120.400 -0.309 0.000 2.147 317 K HA -0.014 4.312 4.320 0.009 0.000 0.205 317 K C 2.195 178.580 176.600 -0.358 0.000 1.049 317 K CA 1.068 57.110 56.287 -0.408 0.000 0.936 317 K CB -0.331 31.682 32.500 -0.811 0.000 0.722 317 K HN 0.467 nan 8.250 nan 0.000 0.446 318 A N 1.185 123.782 122.820 -0.373 0.000 1.933 318 A HA -0.131 4.194 4.320 0.009 0.000 0.218 318 A C 2.071 179.624 177.584 -0.052 0.000 1.175 318 A CA 1.245 53.062 52.037 -0.367 0.000 0.628 318 A CB -0.578 17.922 19.000 -0.835 0.000 0.814 318 A HN 0.167 nan 8.150 nan 0.000 0.444 319 L N -1.182 120.056 121.223 0.024 0.000 2.093 319 L HA -0.163 4.183 4.340 0.009 0.000 0.208 319 L C 2.356 179.262 176.870 0.059 0.000 1.085 319 L CA 0.694 55.607 54.840 0.121 0.000 0.755 319 L CB -0.471 41.574 42.059 -0.023 0.000 0.904 319 L HN 0.302 nan 8.230 nan 0.000 0.435 320 L N -0.470 120.752 121.223 -0.000 0.000 2.068 320 L HA -0.140 4.206 4.340 0.009 0.000 0.204 320 L C 2.549 179.432 176.870 0.021 0.000 1.076 320 L CA 1.627 56.474 54.840 0.013 0.000 0.753 320 L CB -0.747 41.310 42.059 -0.003 0.000 0.910 320 L HN 0.248 nan 8.230 nan 0.000 0.439 321 E N -0.216 119.985 120.200 0.002 0.000 2.076 321 E HA -0.116 4.240 4.350 0.009 0.000 0.190 321 E C 0.268 176.894 176.600 0.044 0.000 0.979 321 E CA 1.347 57.762 56.400 0.025 0.000 0.807 321 E CB 0.231 29.955 29.700 0.039 0.000 0.761 321 E HN 0.415 nan 8.360 nan 0.000 0.454 322 T N 0.457 115.047 114.554 0.061 0.000 3.418 322 T HA 0.389 4.744 4.350 0.009 0.000 0.315 322 T C -2.766 172.068 174.700 0.223 0.000 1.447 322 T CA -1.987 60.176 62.100 0.105 0.000 1.641 322 T CB 1.194 70.109 68.868 0.078 0.000 0.904 322 T HN -0.064 nan 8.240 nan 0.000 0.640 323 P HA 0.272 nan 4.420 nan 0.000 0.268 323 P C -2.484 174.855 177.300 0.065 0.000 1.205 323 P CA -1.133 62.042 63.100 0.126 0.000 0.771 323 P CB 0.215 31.950 31.700 0.059 0.000 0.858 324 P HA 0.188 nan 4.420 nan 0.000 0.275 324 P C -2.083 175.178 177.300 -0.065 0.000 1.266 324 P CA -1.778 61.254 63.100 -0.114 0.000 0.793 324 P CB -0.623 30.894 31.700 -0.304 0.000 1.074 325 P HA -0.150 nan 4.420 nan 0.000 0.218 325 P C 0.835 178.111 177.300 -0.040 0.000 1.149 325 P CA 1.491 64.570 63.100 -0.035 0.000 0.817 325 P CB -0.314 31.368 31.700 -0.030 0.000 0.785 326 D N -0.939 119.425 120.400 -0.061 0.000 2.310 326 D HA -0.105 4.541 4.640 0.009 0.000 0.212 326 D C 1.231 177.509 176.300 -0.036 0.000 0.965 326 D CA 0.855 54.826 54.000 -0.050 0.000 0.879 326 D CB -0.968 39.795 40.800 -0.061 0.000 0.921 326 D HN 0.167 nan 8.370 nan 0.000 0.510 327 L N -0.607 120.591 121.223 -0.042 0.000 2.653 327 L HA 0.414 4.760 4.340 0.009 0.000 0.231 327 L C 1.704 178.573 176.870 -0.003 0.000 1.153 327 L CA 0.511 55.340 54.840 -0.018 0.000 0.933 327 L CB 0.227 42.275 42.059 -0.019 0.000 1.175 327 L HN 0.318 nan 8.230 nan 0.000 0.473 328 G N -1.727 107.069 108.800 -0.006 0.000 2.175 328 G HA2 -0.221 3.744 3.960 0.009 0.000 0.244 328 G HA3 -0.221 3.744 3.960 0.009 0.000 0.244 328 G C 0.717 175.620 174.900 0.006 0.000 0.982 328 G CA -0.058 45.043 45.100 0.002 0.000 0.641 328 G HN 0.606 nan 8.290 nan 0.000 0.527 329 G N -0.464 108.340 108.800 0.005 0.000 2.531 329 G HA2 0.649 4.614 3.960 0.009 0.000 0.253 329 G HA3 0.649 4.614 3.960 0.009 0.000 0.253 329 G C 1.027 175.935 174.900 0.013 0.000 1.439 329 G CA 0.930 46.040 45.100 0.017 0.000 1.056 329 G HN 1.443 nan 8.290 nan 0.000 0.555 330 S N -2.440 113.274 115.700 0.024 0.000 2.820 330 S HA 0.439 4.914 4.470 0.009 0.000 0.265 330 S C 0.780 175.399 174.600 0.032 0.000 1.043 330 S CA 0.625 58.837 58.200 0.020 0.000 1.245 330 S CB 0.329 63.541 63.200 0.019 0.000 1.187 330 S HN 1.144 nan 8.310 nan 0.000 0.673 331 A N 2.251 125.103 122.820 0.054 0.000 2.655 331 A HA 0.629 4.955 4.320 0.009 0.000 0.297 331 A C 1.055 178.685 177.584 0.076 0.000 1.461 331 A CA 0.106 52.196 52.037 0.088 0.000 1.146 331 A CB -1.013 18.087 19.000 0.166 0.000 1.108 331 A HN 0.665 nan 8.150 nan 0.000 0.550 332 G N 1.854 110.686 108.800 0.053 0.000 2.750 332 G HA2 0.252 4.217 3.960 0.009 0.000 0.250 332 G HA3 0.252 4.217 3.960 0.009 0.000 0.250 332 G C 1.069 176.009 174.900 0.066 0.000 1.230 332 G CA 0.402 45.525 45.100 0.038 0.000 0.883 332 G HN 0.600 nan 8.290 nan 0.000 0.573 333 T N -0.397 114.184 114.554 0.045 0.000 2.565 333 T HA -0.244 4.111 4.350 0.009 0.000 0.265 333 T C 2.029 176.794 174.700 0.107 0.000 1.082 333 T CA 1.889 64.029 62.100 0.067 0.000 1.173 333 T CB -0.402 68.490 68.868 0.040 0.000 0.864 333 T HN 0.707 nan 8.240 nan 0.000 0.425 334 E N 0.869 121.113 120.200 0.074 0.000 2.085 334 E HA -0.184 4.172 4.350 0.009 0.000 0.194 334 E C 2.427 179.070 176.600 0.071 0.000 0.994 334 E CA 1.176 57.615 56.400 0.065 0.000 0.801 334 E CB -0.254 29.472 29.700 0.043 0.000 0.743 334 E HN 0.497 nan 8.360 nan 0.000 0.453 335 A N 0.159 123.027 122.820 0.080 0.000 2.019 335 A HA -0.158 4.167 4.320 0.009 0.000 0.219 335 A C 1.891 179.532 177.584 0.095 0.000 1.164 335 A CA 1.114 53.195 52.037 0.073 0.000 0.644 335 A CB -0.636 18.407 19.000 0.071 0.000 0.805 335 A HN 0.483 nan 8.150 nan 0.000 0.449 336 F N 0.905 120.857 119.950 0.002 0.000 2.179 336 F HA -0.048 4.485 4.527 0.009 0.000 0.292 336 F C 2.461 178.262 175.800 0.001 0.000 1.089 336 F CA 2.030 60.029 58.000 -0.001 0.000 1.295 336 F CB -0.467 38.528 39.000 -0.008 0.000 1.041 336 F HN 0.187 nan 8.300 nan 0.000 0.487 337 T N 0.710 115.342 114.554 0.129 0.000 2.720 337 T HA -0.203 4.153 4.350 0.009 0.000 0.268 337 T C 2.187 176.858 174.700 -0.048 0.000 1.037 337 T CA 1.377 63.498 62.100 0.036 0.000 1.144 337 T CB -0.861 68.055 68.868 0.079 0.000 0.864 337 T HN 0.351 nan 8.240 nan 0.000 0.444 338 A N 1.329 124.133 122.820 -0.027 0.000 1.933 338 A HA -0.106 4.220 4.320 0.009 0.000 0.218 338 A C 2.569 180.104 177.584 -0.083 0.000 1.175 338 A CA 1.930 53.942 52.037 -0.041 0.000 0.628 338 A CB -1.227 17.761 19.000 -0.019 0.000 0.814 338 A HN 0.463 nan 8.150 nan 0.000 0.444 339 T N -0.187 114.286 114.554 -0.134 0.000 2.708 339 T HA -0.133 4.222 4.350 0.009 0.000 0.266 339 T C 1.897 176.522 174.700 -0.125 0.000 1.037 339 T CA 1.632 63.649 62.100 -0.139 0.000 1.146 339 T CB -0.471 68.278 68.868 -0.198 0.000 0.865 339 T HN 0.169 nan 8.240 nan 0.000 0.435 340 V N 1.789 121.548 119.914 -0.258 0.000 2.287 340 V HA -0.175 3.950 4.120 0.009 0.000 0.248 340 V C 2.505 178.560 176.094 -0.064 0.000 1.053 340 V CA 1.621 63.813 62.300 -0.180 0.000 1.027 340 V CB -0.782 30.918 31.823 -0.205 0.000 0.646 340 V HN 0.459 nan 8.190 nan 0.000 0.447 341 L N -0.509 120.676 121.223 -0.064 0.000 2.046 341 L HA -0.193 4.153 4.340 0.009 0.000 0.208 341 L C 2.712 179.555 176.870 -0.045 0.000 1.077 341 L CA 1.932 56.747 54.840 -0.041 0.000 0.747 341 L CB -0.679 41.358 42.059 -0.037 0.000 0.896 341 L HN 0.244 nan 8.230 nan 0.000 0.432 342 R N -1.041 119.420 120.500 -0.066 0.000 2.148 342 R HA -0.146 4.199 4.340 0.009 0.000 0.227 342 R C 2.331 178.533 176.300 -0.163 0.000 1.103 342 R CA 1.007 57.040 56.100 -0.112 0.000 0.983 342 R CB -0.064 30.155 30.300 -0.134 0.000 0.874 342 R HN 0.448 nan 8.270 nan 0.000 0.451 343 H N -0.707 118.313 119.070 -0.084 0.000 2.448 343 H HA -0.036 4.526 4.556 0.009 0.000 0.292 343 H C 1.498 176.793 175.328 -0.056 0.000 1.035 343 H CA 0.776 56.780 56.048 -0.073 0.000 1.349 343 H CB 0.394 30.100 29.762 -0.093 0.000 1.425 343 H HN 0.121 nan 8.280 nan 0.000 0.539 344 L N 1.000 122.252 121.223 0.048 0.000 2.551 344 L HA 0.049 4.394 4.340 0.009 0.000 0.228 344 L C 2.268 179.134 176.870 -0.007 0.000 1.153 344 L CA 0.658 55.507 54.840 0.014 0.000 0.851 344 L CB -0.702 41.355 42.059 -0.003 0.000 0.959 344 L HN 0.106 nan 8.230 nan 0.000 0.451 345 A N -0.741 122.063 122.820 -0.027 0.000 2.066 345 A HA 0.053 4.378 4.320 0.009 0.000 0.218 345 A C 2.066 179.631 177.584 -0.033 0.000 1.157 345 A CA 0.934 52.947 52.037 -0.040 0.000 0.670 345 A CB -0.567 18.394 19.000 -0.065 0.000 0.804 345 A HN 0.342 nan 8.150 nan 0.000 0.453 346 A N -0.065 122.741 122.820 -0.024 0.000 2.223 346 A HA 0.538 4.864 4.320 0.009 0.000 0.222 346 A C 1.199 178.782 177.584 -0.001 0.000 1.317 346 A CA 0.571 52.602 52.037 -0.009 0.000 0.985 346 A CB -1.434 17.572 19.000 0.010 0.000 0.858 346 A HN 0.872 nan 8.150 nan 0.000 0.496 347 A N 0.000 122.816 122.820 -0.006 0.000 2.254 347 A HA 0.000 4.325 4.320 0.009 0.000 0.244 347 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 347 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 347 A HN 0.000 nan 8.150 nan 0.000 0.486