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 1xab_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 LRHLA 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 0.000 176.213 176.300 -0.146 0.000 1.140 1 M CA 0.000 55.056 55.300 -0.407 0.000 0.988 1 M CB 0.000 32.234 32.600 -0.610 0.000 1.302 2 K N 6.655 127.070 120.400 0.025 0.000 2.267 2 K HA 0.505 nan 4.320 nan 0.000 0.282 2 K C -1.895 174.829 176.600 0.206 0.000 1.078 2 K CA -0.531 55.826 56.287 0.116 0.000 0.903 2 K CB 1.471 34.044 32.500 0.121 0.000 1.111 2 K HN 0.262 8.915 8.250 0.069 -0.361 0.475 3 V N 6.976 127.019 119.914 0.216 0.000 2.495 3 V HA 0.578 nan 4.120 nan 0.000 0.298 3 V C -1.731 174.525 176.094 0.270 0.000 1.031 3 V CA -1.736 60.710 62.300 0.244 0.000 0.871 3 V CB 3.010 34.956 31.823 0.205 0.000 0.988 3 V HN 0.741 9.055 8.190 0.206 0.000 0.432 4 A N 7.037 130.008 122.820 0.250 0.000 2.276 4 A HA 0.704 nan 4.320 nan 0.000 0.300 4 A C -1.793 175.953 177.584 0.270 0.000 1.235 4 A CA -1.416 50.824 52.037 0.337 0.000 0.867 4 A CB 1.211 20.317 19.000 0.177 0.000 1.137 4 A HN 0.695 8.968 8.150 0.205 0.000 0.527 5 V N 4.444 124.540 119.914 0.303 0.000 2.347 5 V HA 0.500 nan 4.120 nan 0.000 0.280 5 V C -1.344 174.862 176.094 0.187 0.000 1.021 5 V CA -0.643 61.757 62.300 0.165 0.000 0.847 5 V CB 0.971 32.840 31.823 0.076 0.000 0.990 5 V HN 0.773 9.197 8.190 0.390 0.000 0.444 6 L N 7.671 128.962 121.223 0.114 0.000 2.504 6 L HA 0.640 nan 4.340 nan 0.000 0.249 6 L C -1.518 175.432 176.870 0.133 0.000 1.120 6 L CA -3.164 51.746 54.840 0.116 0.000 0.997 6 L CB -0.911 41.092 42.059 -0.094 0.000 1.349 6 L HN 0.861 9.132 8.230 0.068 0.000 0.439 7 P HA -0.100 nan 4.420 nan 0.000 0.218 7 P C 0.163 177.551 177.300 0.147 0.000 1.148 7 P CA 1.086 64.259 63.100 0.121 0.000 0.822 7 P CB 0.446 32.207 31.700 0.101 0.000 0.784 8 G N -0.888 108.019 108.800 0.178 0.000 2.528 8 G HA2 -0.502 nan 3.960 nan 0.000 0.262 8 G HA3 -0.502 nan 3.960 nan 0.000 0.262 8 G C -1.285 173.669 174.900 0.090 0.000 1.200 8 G CA -0.139 45.048 45.100 0.145 0.000 0.951 8 G HN -0.192 8.219 8.290 0.201 0.000 0.566 9 D N 3.061 123.508 120.400 0.077 0.000 2.326 9 D HA 0.316 nan 4.640 nan 0.000 0.251 9 D C 0.638 177.013 176.300 0.125 0.000 1.023 9 D CA -0.261 53.800 54.000 0.102 0.000 0.966 9 D CB 1.956 42.815 40.800 0.099 0.000 1.156 9 D HN 0.290 8.603 8.370 0.081 0.105 0.494 10 G N 0.997 109.880 108.800 0.140 0.000 2.677 10 G HA2 -0.418 nan 3.960 nan 0.000 0.321 10 G HA3 -0.418 nan 3.960 nan 0.000 0.321 10 G C 0.843 175.791 174.900 0.080 0.000 1.181 10 G CA 1.579 46.743 45.100 0.108 0.000 0.965 10 G HN 0.271 8.663 8.290 0.170 0.000 0.548 11 I N -1.149 119.460 120.570 0.065 0.000 3.578 11 I HA 0.187 nan 4.170 nan 0.000 0.295 11 I C 1.513 177.681 176.117 0.084 0.000 1.280 11 I CA 0.154 61.484 61.300 0.050 0.000 1.347 11 I CB -0.442 37.555 38.000 -0.004 0.000 1.051 11 I HN 0.127 8.270 8.210 0.064 0.106 0.460 12 G N 2.057 110.922 108.800 0.109 0.000 2.631 12 G HA2 -0.310 nan 3.960 nan 0.000 0.219 12 G HA3 -0.310 nan 3.960 nan 0.000 0.219 12 G C -1.556 173.404 174.900 0.099 0.000 1.214 12 G CA 3.483 48.655 45.100 0.120 0.000 0.785 12 G HN 0.599 8.810 8.290 0.108 0.145 0.596 13 P HA -0.285 nan 4.420 nan 0.000 0.216 13 P C 1.694 179.032 177.300 0.064 0.000 1.157 13 P CA 3.252 66.396 63.100 0.074 0.000 0.880 13 P CB -0.279 31.465 31.700 0.073 0.000 0.791 14 E N -2.923 117.314 120.200 0.063 0.000 2.047 14 E HA -0.293 nan 4.350 nan 0.000 0.191 14 E C 2.556 179.194 176.600 0.064 0.000 0.987 14 E CA 3.224 59.658 56.400 0.056 0.000 0.799 14 E CB -0.169 29.560 29.700 0.048 0.000 0.752 14 E HN 0.053 8.451 8.360 0.065 0.000 0.449 15 V N -5.120 114.842 119.914 0.081 0.000 2.719 15 V HA -0.117 nan 4.120 nan 0.000 0.252 15 V C 1.892 178.035 176.094 0.081 0.000 1.065 15 V CA 3.772 66.131 62.300 0.098 0.000 1.086 15 V CB -1.168 30.748 31.823 0.154 0.000 0.700 15 V HN 0.269 8.511 8.190 0.087 0.000 0.467 16 T N 3.700 118.296 114.554 0.070 0.000 2.777 16 T HA -0.293 nan 4.350 nan 0.000 0.266 16 T C 1.553 176.256 174.700 0.005 0.000 1.040 16 T CA 5.422 67.546 62.100 0.039 0.000 1.141 16 T CB -0.645 68.251 68.868 0.045 0.000 0.868 16 T HN 0.145 8.433 8.240 0.080 0.000 0.444 17 E N 1.344 121.554 120.200 0.016 0.000 2.153 17 E HA -0.315 nan 4.350 nan 0.000 0.194 17 E C 1.500 178.105 176.600 0.008 0.000 0.988 17 E CA 2.576 58.978 56.400 0.003 0.000 0.811 17 E CB -0.568 29.147 29.700 0.026 0.000 0.746 17 E HN -0.251 8.130 8.360 0.035 0.000 0.466 18 A N -1.430 121.410 122.820 0.033 0.000 1.930 18 A HA -0.209 nan 4.320 nan 0.000 0.217 18 A C 1.940 179.540 177.584 0.027 0.000 1.175 18 A CA 2.882 54.945 52.037 0.043 0.000 0.627 18 A CB -0.990 18.059 19.000 0.082 0.000 0.815 18 A HN -0.575 7.495 8.150 0.045 0.107 0.443 19 A N -1.161 121.672 122.820 0.022 0.000 1.898 19 A HA -0.260 nan 4.320 nan 0.000 0.216 19 A C 1.945 179.503 177.584 -0.042 0.000 1.181 19 A CA 2.936 54.975 52.037 0.004 0.000 0.620 19 A CB -0.771 18.235 19.000 0.011 0.000 0.819 19 A HN -0.422 7.747 8.150 0.031 0.000 0.442 20 L N -2.692 118.478 121.223 -0.089 0.000 2.191 20 L HA -0.469 nan 4.340 nan 0.000 0.212 20 L C 2.354 179.182 176.870 -0.069 0.000 1.103 20 L CA 2.879 57.624 54.840 -0.159 0.000 0.769 20 L CB -0.577 41.316 42.059 -0.276 0.000 0.908 20 L HN -0.025 8.157 8.230 -0.080 0.000 0.438 21 K N -0.214 120.169 120.400 -0.028 0.000 2.097 21 K HA -0.295 nan 4.320 nan 0.000 0.205 21 K C 2.485 179.079 176.600 -0.009 0.000 1.050 21 K CA 3.513 59.797 56.287 -0.005 0.000 0.938 21 K CB -0.268 32.235 32.500 0.005 0.000 0.718 21 K HN -0.294 7.820 8.250 -0.023 0.123 0.442 22 V N 0.823 120.729 119.914 -0.013 0.000 2.270 22 V HA -0.350 nan 4.120 nan 0.000 0.245 22 V C 1.918 178.002 176.094 -0.017 0.000 1.043 22 V CA 4.507 66.799 62.300 -0.014 0.000 1.014 22 V CB -0.709 31.108 31.823 -0.009 0.000 0.645 22 V HN -0.545 7.552 8.190 -0.012 0.086 0.447 23 L N -2.026 119.181 121.223 -0.026 0.000 2.012 23 L HA -0.512 nan 4.340 nan 0.000 0.210 23 L C 2.258 179.123 176.870 -0.009 0.000 1.073 23 L CA 3.648 58.471 54.840 -0.028 0.000 0.748 23 L CB -0.670 41.357 42.059 -0.052 0.000 0.891 23 L HN 0.031 8.240 8.230 -0.034 0.000 0.431 24 R N -2.136 118.370 120.500 0.009 0.000 2.120 24 R HA -0.398 nan 4.340 nan 0.000 0.234 24 R C 2.128 178.436 176.300 0.014 0.000 1.123 24 R CA 3.589 59.712 56.100 0.037 0.000 0.975 24 R CB -0.359 29.979 30.300 0.064 0.000 0.866 24 R HN 0.247 8.515 8.270 -0.003 0.000 0.446 25 A N -0.060 122.761 122.820 0.003 0.000 1.930 25 A HA -0.151 nan 4.320 nan 0.000 0.217 25 A C 2.185 179.764 177.584 -0.009 0.000 1.175 25 A CA 2.984 55.019 52.037 -0.004 0.000 0.627 25 A CB -0.786 18.208 19.000 -0.010 0.000 0.815 25 A HN -0.363 7.689 8.150 0.000 0.098 0.443 26 L N -2.598 118.618 121.223 -0.012 0.000 2.156 26 L HA -0.376 nan 4.340 nan 0.000 0.208 26 L C 1.666 178.524 176.870 -0.020 0.000 1.095 26 L CA 2.723 57.553 54.840 -0.017 0.000 0.770 26 L CB -0.404 41.643 42.059 -0.020 0.000 0.914 26 L HN -0.017 8.121 8.230 -0.012 0.085 0.439 27 D N -0.183 120.206 120.400 -0.018 0.000 2.117 27 D HA -0.291 nan 4.640 nan 0.000 0.198 27 D C 2.407 178.697 176.300 -0.016 0.000 0.982 27 D CA 3.831 57.819 54.000 -0.022 0.000 0.828 27 D CB -0.063 40.732 40.800 -0.010 0.000 0.967 27 D HN 0.182 8.438 8.370 -0.012 0.108 0.464 28 E N -0.269 119.925 120.200 -0.009 0.000 2.031 28 E HA -0.262 nan 4.350 nan 0.000 0.193 28 E C 2.291 178.884 176.600 -0.012 0.000 0.994 28 E CA 2.486 58.880 56.400 -0.009 0.000 0.800 28 E CB -0.373 29.324 29.700 -0.005 0.000 0.752 28 E HN -0.218 8.139 8.360 -0.004 0.000 0.447 29 A N -1.946 120.866 122.820 -0.013 0.000 1.972 29 A HA -0.176 nan 4.320 nan 0.000 0.219 29 A C 1.687 179.263 177.584 -0.014 0.000 1.169 29 A CA 2.193 54.222 52.037 -0.013 0.000 0.635 29 A CB 0.337 19.329 19.000 -0.013 0.000 0.810 29 A HN -0.497 7.646 8.150 -0.012 0.000 0.446 30 E N -4.181 116.008 120.200 -0.018 0.000 2.514 30 E HA 0.112 nan 4.350 nan 0.000 0.215 30 E C -0.146 176.439 176.600 -0.024 0.000 0.946 30 E CA -0.640 55.748 56.400 -0.019 0.000 1.038 30 E CB 1.395 31.083 29.700 -0.020 0.000 1.069 30 E HN -0.017 8.331 8.360 -0.020 0.000 0.503 31 G N -0.097 108.687 108.800 -0.027 0.000 2.417 31 G HA2 -0.352 nan 3.960 nan 0.000 0.291 31 G HA3 -0.352 nan 3.960 nan 0.000 0.291 31 G C -0.047 174.827 174.900 -0.044 0.000 1.094 31 G CA 0.746 45.827 45.100 -0.031 0.000 1.146 31 G HN 0.018 8.185 8.290 -0.025 0.107 0.519 32 L N -0.289 120.898 121.223 -0.059 0.000 2.492 32 L HA 0.043 nan 4.340 nan 0.000 0.223 32 L C 0.902 177.705 176.870 -0.112 0.000 1.132 32 L CA -1.004 53.779 54.840 -0.095 0.000 0.850 32 L CB -0.080 41.907 42.059 -0.121 0.000 0.966 32 L HN -0.329 7.985 8.230 -0.051 -0.114 0.454 33 G N -0.698 108.056 108.800 -0.076 0.000 2.333 33 G HA2 -0.367 nan 3.960 nan 0.000 0.296 33 G HA3 -0.367 nan 3.960 nan 0.000 0.296 33 G C -0.490 174.363 174.900 -0.079 0.000 1.059 33 G CA -0.130 44.929 45.100 -0.068 0.000 1.050 33 G HN -0.527 7.742 8.290 -0.058 -0.014 0.508 34 L N -1.185 120.004 121.223 -0.058 0.000 2.410 34 L HA -0.011 nan 4.340 nan 0.000 0.273 34 L C -0.982 175.893 176.870 0.008 0.000 1.152 34 L CA 0.555 55.380 54.840 -0.025 0.000 0.855 34 L CB 0.507 42.589 42.059 0.040 0.000 1.129 34 L HN -0.481 8.175 8.230 -0.046 -0.454 0.463 35 A N 6.447 129.287 122.820 0.033 0.000 2.427 35 A HA 0.418 nan 4.320 nan 0.000 0.298 35 A C -2.986 174.670 177.584 0.121 0.000 1.036 35 A CA -0.502 51.542 52.037 0.012 0.000 0.701 35 A CB 3.248 22.245 19.000 -0.005 0.000 1.250 35 A HN 0.784 8.951 8.150 0.029 0.000 0.412 36 Y N -2.483 117.824 120.300 0.012 0.000 2.597 36 Y HA 0.914 nan 4.550 nan 0.000 0.340 36 Y C -2.287 173.613 175.900 0.000 0.000 1.097 36 Y CA -1.656 56.465 58.100 0.035 0.000 1.037 36 Y CB 2.873 41.352 38.460 0.032 0.000 1.305 36 Y HN 0.020 8.118 8.280 -0.304 0.000 0.463 37 E N 0.543 120.842 120.200 0.165 0.000 2.292 37 E HA 0.310 nan 4.350 nan 0.000 0.272 37 E C -2.291 174.202 176.600 -0.178 0.000 0.881 37 E CA -1.611 54.722 56.400 -0.110 0.000 0.754 37 E CB 4.125 33.677 29.700 -0.246 0.000 1.201 37 E HN 0.279 8.822 8.360 0.305 0.000 0.425 38 V N 5.265 125.021 119.914 -0.264 0.000 2.432 38 V HA 0.506 nan 4.120 nan 0.000 0.275 38 V C -0.845 175.010 176.094 -0.399 0.000 1.043 38 V CA 0.112 62.316 62.300 -0.160 0.000 0.925 38 V CB 0.358 32.184 31.823 0.005 0.000 0.985 38 V HN 0.330 8.377 8.190 -0.238 0.000 0.466 39 F N 7.398 127.410 119.950 0.104 0.000 2.563 39 F HA 0.477 nan 4.527 nan 0.000 0.316 39 F C -2.226 173.660 175.800 0.143 0.000 1.076 39 F CA -3.113 54.946 58.000 0.098 0.000 0.921 39 F CB 2.717 41.761 39.000 0.073 0.000 1.209 39 F HN 0.634 9.072 8.300 0.230 0.000 0.462 40 P HA 0.034 nan 4.420 nan 0.000 0.276 40 P C -2.420 175.113 177.300 0.387 0.000 1.243 40 P CA -0.150 63.150 63.100 0.334 0.000 0.768 40 P CB 0.514 32.468 31.700 0.423 0.000 0.856 41 F N 3.419 123.443 119.950 0.123 0.000 2.631 41 F HA 0.131 nan 4.527 nan 0.000 0.308 41 F C -0.473 175.312 175.800 -0.025 0.000 1.097 41 F CA -0.761 57.280 58.000 0.069 0.000 0.952 41 F CB 3.719 42.754 39.000 0.057 0.000 1.307 41 F HN -0.316 8.166 8.300 0.303 0.000 0.450 42 G N 5.103 113.485 108.800 -0.697 0.000 2.525 42 G HA2 -0.440 nan 3.960 nan 0.000 0.248 42 G HA3 -0.440 nan 3.960 nan 0.000 0.248 42 G C -0.500 174.018 174.900 -0.637 0.000 1.238 42 G CA 0.041 44.747 45.100 -0.656 0.000 0.926 42 G HN 0.536 8.106 8.290 -1.045 0.093 0.574 43 G N 1.215 109.438 108.800 -0.963 0.000 2.418 43 G HA2 -0.394 nan 3.960 nan 0.000 0.217 43 G HA3 -0.394 nan 3.960 nan 0.000 0.217 43 G C 0.675 175.034 174.900 -0.901 0.000 1.158 43 G CA 1.820 45.776 45.100 -1.908 0.000 0.771 43 G HN -0.007 8.212 8.290 -0.802 -0.410 0.545 44 A N 1.224 123.799 122.820 -0.409 0.000 1.892 44 A HA -0.295 nan 4.320 nan 0.000 0.218 44 A C 1.764 179.332 177.584 -0.027 0.000 1.188 44 A CA 3.178 55.167 52.037 -0.079 0.000 0.631 44 A CB -0.694 18.316 19.000 0.016 0.000 0.822 44 A HN -0.192 7.929 8.150 -0.409 -0.217 0.447 45 A N -1.786 121.033 122.820 -0.003 0.000 1.898 45 A HA -0.279 nan 4.320 nan 0.000 0.216 45 A C 2.174 179.807 177.584 0.083 0.000 1.181 45 A CA 2.646 54.798 52.037 0.191 0.000 0.620 45 A CB -0.650 18.464 19.000 0.190 0.000 0.819 45 A HN -0.678 7.424 8.150 -0.079 0.000 0.442 46 I N -0.791 119.711 120.570 -0.113 0.000 2.127 46 I HA -0.675 nan 4.170 nan 0.000 0.241 46 I C 2.458 178.573 176.117 -0.002 0.000 1.075 46 I CA 4.343 65.594 61.300 -0.081 0.000 1.334 46 I CB -0.376 37.492 38.000 -0.221 0.000 1.040 46 I HN 0.358 8.407 8.210 -0.269 0.000 0.405 47 D N -0.018 120.394 120.400 0.019 0.000 2.149 47 D HA -0.243 nan 4.640 nan 0.000 0.198 47 D C 1.352 177.616 176.300 -0.060 0.000 0.990 47 D CA 2.843 56.886 54.000 0.071 0.000 0.839 47 D CB -0.472 40.425 40.800 0.161 0.000 0.948 47 D HN 0.275 8.614 8.370 -0.050 0.000 0.460 48 A N -2.593 120.119 122.820 -0.180 0.000 1.997 48 A HA -0.002 nan 4.320 nan 0.000 0.212 48 A C 0.654 177.728 177.584 -0.850 0.000 1.178 48 A CA 1.886 53.617 52.037 -0.509 0.000 0.698 48 A CB 0.795 19.373 19.000 -0.704 0.000 0.842 48 A HN 0.083 8.081 8.150 -0.111 0.085 0.458 49 F N -4.736 115.230 119.950 0.026 0.000 2.711 49 F HA 0.280 nan 4.527 nan 0.000 0.296 49 F C 0.518 176.329 175.800 0.018 0.000 1.096 49 F CA 0.854 58.868 58.000 0.024 0.000 1.280 49 F CB 1.548 40.565 39.000 0.028 0.000 1.060 49 F HN 0.487 8.598 8.300 -0.126 0.114 0.608 50 G N -1.964 106.905 108.800 0.115 0.000 2.144 50 G HA2 -0.341 nan 3.960 nan 0.000 0.218 50 G HA3 -0.341 nan 3.960 nan 0.000 0.218 50 G C -1.599 173.350 174.900 0.081 0.000 0.988 50 G CA -0.001 45.148 45.100 0.082 0.000 0.659 50 G HN -0.042 8.183 8.290 0.083 0.115 0.522 51 E N -2.613 117.643 120.200 0.093 0.000 2.388 51 E HA 0.240 nan 4.350 nan 0.000 0.280 51 E C -2.811 173.808 176.600 0.033 0.000 1.019 51 E CA -3.134 53.299 56.400 0.054 0.000 0.806 51 E CB 1.091 30.831 29.700 0.067 0.000 1.246 51 E HN -0.781 7.625 8.360 0.144 0.041 0.443 52 P HA 0.013 nan 4.420 nan 0.000 0.227 52 P C -1.294 175.971 177.300 -0.058 0.000 1.161 52 P CA 1.259 64.252 63.100 -0.178 0.000 0.788 52 P CB 0.733 32.238 31.700 -0.326 0.000 0.822 53 F N 0.738 120.659 119.950 -0.047 0.000 2.542 53 F HA 0.528 nan 4.527 nan 0.000 0.323 53 F C -2.919 172.906 175.800 0.041 0.000 1.411 53 F CA -4.721 53.345 58.000 0.111 0.000 1.124 53 F CB -0.439 38.660 39.000 0.164 0.000 1.331 53 F HN -0.360 8.012 8.300 0.178 0.035 0.560 54 P HA 0.137 nan 4.420 nan 0.000 0.272 54 P C 0.552 177.687 177.300 -0.273 0.000 1.240 54 P CA -0.359 62.659 63.100 -0.138 0.000 0.791 54 P CB 0.926 32.511 31.700 -0.192 0.000 0.978 55 E N 0.436 120.484 120.200 -0.254 0.000 2.130 55 E HA -0.229 nan 4.350 nan 0.000 0.196 55 E C 0.482 176.934 176.600 -0.247 0.000 0.998 55 E CA 5.082 61.326 56.400 -0.260 0.000 0.806 55 E CB -2.748 26.849 29.700 -0.172 0.000 0.738 55 E HN 0.718 8.963 8.360 -0.192 0.000 0.459 56 P HA -0.197 nan 4.420 nan 0.000 0.215 56 P C 1.912 179.084 177.300 -0.213 0.000 1.157 56 P CA 3.178 66.187 63.100 -0.151 0.000 0.874 56 P CB -0.451 31.167 31.700 -0.137 0.000 0.790 57 T N -0.113 114.315 114.554 -0.209 0.000 2.821 57 T HA -0.184 nan 4.350 nan 0.000 0.267 57 T C 2.265 176.772 174.700 -0.321 0.000 1.046 57 T CA 4.451 66.391 62.100 -0.267 0.000 1.139 57 T CB -0.626 68.313 68.868 0.117 0.000 0.871 57 T HN -0.401 7.729 8.240 -0.183 0.000 0.454 58 R N 1.369 121.606 120.500 -0.439 0.000 2.083 58 R HA -0.389 nan 4.340 nan 0.000 0.237 58 R C 1.991 178.112 176.300 -0.298 0.000 1.137 58 R CA 3.738 59.513 56.100 -0.541 0.000 0.951 58 R CB -0.396 29.495 30.300 -0.681 0.000 0.851 58 R HN -0.111 7.810 8.270 -0.459 0.073 0.434 59 K N -0.233 119.998 120.400 -0.282 0.000 2.057 59 K HA -0.276 nan 4.320 nan 0.000 0.207 59 K C 2.310 178.764 176.600 -0.244 0.000 1.049 59 K CA 3.135 59.299 56.287 -0.205 0.000 0.931 59 K CB -0.287 32.120 32.500 -0.155 0.000 0.714 59 K HN 0.071 8.143 8.250 -0.298 0.000 0.440 60 G N -1.938 106.580 108.800 -0.471 0.000 2.422 60 G HA2 -0.231 nan 3.960 nan 0.000 0.218 60 G HA3 -0.231 nan 3.960 nan 0.000 0.218 60 G C 1.144 175.772 174.900 -0.453 0.000 1.140 60 G CA 1.863 46.543 45.100 -0.700 0.000 0.775 60 G HN -0.294 7.592 8.290 -0.545 0.077 0.545 61 V N 1.458 121.152 119.914 -0.366 0.000 2.379 61 V HA -0.259 nan 4.120 nan 0.000 0.245 61 V C 2.647 178.693 176.094 -0.080 0.000 1.044 61 V CA 3.235 65.442 62.300 -0.154 0.000 1.036 61 V CB -0.371 31.423 31.823 -0.050 0.000 0.664 61 V HN 0.134 8.063 8.190 -0.411 0.014 0.453 62 E N 0.435 120.582 120.200 -0.088 0.000 2.097 62 E HA -0.315 nan 4.350 nan 0.000 0.196 62 E C 1.704 178.285 176.600 -0.032 0.000 1.000 62 E CA 2.631 59.000 56.400 -0.052 0.000 0.804 62 E CB -0.066 29.595 29.700 -0.065 0.000 0.740 62 E HN 0.176 8.289 8.360 -0.129 0.170 0.454 63 E N -2.917 117.259 120.200 -0.039 0.000 2.489 63 E HA -0.024 nan 4.350 nan 0.000 0.193 63 E C -0.802 175.819 176.600 0.036 0.000 1.057 63 E CA -0.078 56.323 56.400 0.001 0.000 0.866 63 E CB 0.441 30.145 29.700 0.005 0.000 0.916 63 E HN -0.291 7.937 8.360 -0.079 0.085 0.500 64 A N -0.820 122.023 122.820 0.039 0.000 2.256 64 A HA 0.358 nan 4.320 nan 0.000 0.318 64 A C -0.592 177.054 177.584 0.103 0.000 1.103 64 A CA -1.437 50.655 52.037 0.093 0.000 0.860 64 A CB 1.524 20.590 19.000 0.110 0.000 1.182 64 A HN -0.619 7.364 8.150 0.005 0.170 0.501 65 E N -1.551 118.750 120.200 0.168 0.000 2.400 65 E HA -0.021 nan 4.350 nan 0.000 0.195 65 E C -0.700 175.990 176.600 0.150 0.000 1.012 65 E CA 1.188 57.701 56.400 0.190 0.000 0.875 65 E CB 1.074 30.992 29.700 0.362 0.000 0.859 65 E HN 0.222 8.595 8.360 0.199 0.106 0.498 66 A N -3.008 119.932 122.820 0.199 0.000 2.608 66 A HA 0.411 nan 4.320 nan 0.000 0.292 66 A C -2.496 175.212 177.584 0.206 0.000 1.066 66 A CA -0.287 51.877 52.037 0.211 0.000 0.676 66 A CB 3.532 22.651 19.000 0.198 0.000 1.277 66 A HN -0.702 7.578 8.150 0.218 0.000 0.413 67 V N 0.171 120.207 119.914 0.203 0.000 2.459 67 V HA 0.728 nan 4.120 nan 0.000 0.295 67 V C -1.372 174.838 176.094 0.195 0.000 1.029 67 V CA -1.119 61.252 62.300 0.119 0.000 0.874 67 V CB 2.305 34.106 31.823 -0.037 0.000 0.985 67 V HN 0.575 8.914 8.190 0.248 0.000 0.438 68 L N 6.436 127.740 121.223 0.135 0.000 2.276 68 L HA 0.793 nan 4.340 nan 0.000 0.286 68 L C -2.056 174.847 176.870 0.055 0.000 1.024 68 L CA -0.967 53.943 54.840 0.116 0.000 0.826 68 L CB 1.328 43.423 42.059 0.061 0.000 1.211 68 L HN 0.449 8.748 8.230 0.115 0.000 0.422 69 L N 4.949 126.193 121.223 0.034 0.000 2.325 69 L HA 0.644 nan 4.340 nan 0.000 0.278 69 L C -0.962 175.931 176.870 0.038 0.000 1.023 69 L CA -1.927 52.908 54.840 -0.009 0.000 0.811 69 L CB 3.227 45.240 42.059 -0.076 0.000 1.249 69 L HN 0.591 8.859 8.230 0.063 0.000 0.431 70 G N 3.899 112.744 108.800 0.075 0.000 2.975 70 G HA2 0.347 nan 3.960 nan 0.000 0.159 70 G HA3 0.347 nan 3.960 nan 0.000 0.159 70 G C -1.386 173.579 174.900 0.108 0.000 1.525 70 G CA -0.395 44.764 45.100 0.097 0.000 1.075 70 G HN 0.601 8.945 8.290 0.091 0.000 0.574 71 S N 0.167 115.950 115.700 0.139 0.000 2.513 71 S HA 0.331 nan 4.470 nan 0.000 0.299 71 S C -1.600 173.074 174.600 0.123 0.000 1.087 71 S CA -0.396 57.888 58.200 0.141 0.000 1.012 71 S CB 2.567 65.888 63.200 0.202 0.000 1.044 71 S HN -0.360 8.036 8.310 0.143 0.000 0.485 72 V N 1.118 121.087 119.914 0.092 0.000 2.815 72 V HA 0.662 nan 4.120 nan 0.000 0.314 72 V C -0.801 175.310 176.094 0.029 0.000 1.064 72 V CA -1.711 60.598 62.300 0.015 0.000 0.952 72 V CB 3.327 35.133 31.823 -0.028 0.000 1.020 72 V HN 0.465 8.711 8.190 0.093 0.000 0.439 73 G N 4.009 112.826 108.800 0.029 0.000 2.697 73 G HA2 -0.111 nan 3.960 nan 0.000 0.684 73 G HA3 -0.111 nan 3.960 nan 0.000 0.684 73 G C -2.107 173.010 174.900 0.361 0.000 1.274 73 G CA -0.001 45.194 45.100 0.159 0.000 0.806 73 G HN 0.339 8.908 8.290 -0.073 -0.323 0.644 74 G N -0.726 108.368 108.800 0.490 0.000 2.596 74 G HA2 0.135 nan 3.960 nan 0.000 0.296 74 G HA3 0.135 nan 3.960 nan 0.000 0.296 74 G C -2.673 172.265 174.900 0.064 0.000 1.513 74 G CA -0.498 44.789 45.100 0.311 0.000 0.851 74 G HN -0.358 8.204 8.290 0.453 0.000 0.548 75 P HA -0.334 nan 4.420 nan 0.000 0.217 75 P C 1.362 178.520 177.300 -0.237 0.000 1.151 75 P CA 1.880 64.906 63.100 -0.123 0.000 0.849 75 P CB 0.498 32.128 31.700 -0.117 0.000 0.787 76 K N -3.091 116.988 120.400 -0.535 0.000 2.211 76 K HA -0.207 nan 4.320 nan 0.000 0.204 76 K C 0.977 177.214 176.600 -0.606 0.000 1.047 76 K CA 2.573 58.420 56.287 -0.733 0.000 0.935 76 K CB -0.380 31.351 32.500 -1.282 0.000 0.728 76 K HN 0.301 8.155 8.250 -0.628 0.019 0.452 77 W N -5.343 115.950 121.300 -0.012 0.000 3.008 77 W HA 0.321 nan 4.660 nan 0.000 0.355 77 W C 0.169 176.679 176.519 -0.015 0.000 1.095 77 W CA -0.735 56.601 57.345 -0.014 0.000 1.738 77 W CB 0.664 30.112 29.460 -0.020 0.000 1.091 77 W HN 0.004 7.880 8.180 -0.215 0.175 0.574 78 D N 1.207 121.680 120.400 0.120 0.000 2.264 78 D HA -0.132 nan 4.640 nan 0.000 0.208 78 D C 1.216 177.544 176.300 0.046 0.000 0.966 78 D CA 3.329 57.374 54.000 0.075 0.000 0.864 78 D CB -0.317 40.503 40.800 0.032 0.000 0.933 78 D HN -0.319 7.894 8.370 0.043 0.183 0.499 79 G N -3.526 105.294 108.800 0.033 0.000 2.939 79 G HA2 0.065 nan 3.960 nan 0.000 0.210 79 G HA3 0.065 nan 3.960 nan 0.000 0.210 79 G C 0.228 175.149 174.900 0.036 0.000 1.160 79 G CA -0.465 44.647 45.100 0.021 0.000 0.770 79 G HN -0.190 8.079 8.290 0.026 0.037 0.543 80 L N 1.865 123.127 121.223 0.065 0.000 2.467 80 L HA 0.122 nan 4.340 nan 0.000 0.270 80 L C -1.330 175.568 176.870 0.047 0.000 1.205 80 L CA -1.464 53.417 54.840 0.068 0.000 0.828 80 L CB -0.867 41.256 42.059 0.107 0.000 1.101 80 L HN -0.685 7.437 8.230 0.090 0.162 0.479 81 P HA -0.130 nan 4.420 nan 0.000 0.259 81 P C 0.519 177.836 177.300 0.028 0.000 1.155 81 P CA 0.565 63.683 63.100 0.029 0.000 0.759 81 P CB 0.366 32.082 31.700 0.028 0.000 0.753 82 R N 5.419 125.932 120.500 0.021 0.000 2.133 82 R HA -0.425 nan 4.340 nan 0.000 0.247 82 R C 1.937 178.248 176.300 0.019 0.000 1.151 82 R CA 3.618 59.728 56.100 0.018 0.000 0.971 82 R CB -0.125 30.182 30.300 0.013 0.000 0.866 82 R HN 0.487 8.768 8.270 0.018 0.000 0.447 83 K N -0.390 120.023 120.400 0.022 0.000 2.044 83 K HA -0.198 nan 4.320 nan 0.000 0.210 83 K C 0.790 177.405 176.600 0.025 0.000 1.049 83 K CA 2.549 58.851 56.287 0.025 0.000 0.927 83 K CB -0.101 32.414 32.500 0.025 0.000 0.713 83 K HN 0.121 8.361 8.250 0.021 0.023 0.443 84 I N -9.181 111.403 120.570 0.024 0.000 3.928 84 I HA 0.129 nan 4.170 nan 0.000 0.335 84 I C 0.075 176.191 176.117 -0.002 0.000 1.325 84 I CA -0.898 60.411 61.300 0.016 0.000 1.107 84 I CB 0.579 38.595 38.000 0.027 0.000 1.014 84 I HN -0.271 7.864 8.210 0.027 0.091 0.400 85 R N 2.105 122.609 120.500 0.006 0.000 2.738 85 R HA 0.082 nan 4.340 nan 0.000 0.268 85 R C -1.106 175.153 176.300 -0.069 0.000 1.062 85 R CA -0.861 55.240 56.100 0.002 0.000 1.158 85 R CB -0.712 29.604 30.300 0.026 0.000 1.046 85 R HN -0.719 7.560 8.270 0.014 0.000 0.493 86 P HA -0.260 nan 4.420 nan 0.000 0.215 86 P C 0.575 177.774 177.300 -0.169 0.000 1.157 86 P CA 2.883 65.851 63.100 -0.220 0.000 0.868 86 P CB 0.034 31.616 31.700 -0.198 0.000 0.788 87 E N -4.689 115.468 120.200 -0.071 0.000 2.171 87 E HA -0.421 nan 4.350 nan 0.000 0.197 87 E C 1.995 178.571 176.600 -0.040 0.000 0.997 87 E CA 3.005 59.380 56.400 -0.041 0.000 0.810 87 E CB -1.381 28.314 29.700 -0.010 0.000 0.738 87 E HN 0.533 8.872 8.360 -0.036 0.000 0.467 88 T N 1.359 115.888 114.554 -0.041 0.000 2.896 88 T HA -0.042 nan 4.350 nan 0.000 0.263 88 T C 2.360 177.044 174.700 -0.026 0.000 1.050 88 T CA 3.427 65.517 62.100 -0.017 0.000 1.140 88 T CB -0.531 68.337 68.868 -0.001 0.000 0.877 88 T HN -0.467 7.604 8.240 -0.048 0.140 0.457 89 G N 2.510 111.258 108.800 -0.086 0.000 2.475 89 G HA2 -0.354 nan 3.960 nan 0.000 0.220 89 G HA3 -0.354 nan 3.960 nan 0.000 0.220 89 G C 0.603 175.468 174.900 -0.059 0.000 1.125 89 G CA 2.055 47.093 45.100 -0.103 0.000 0.755 89 G HN -0.408 7.805 8.290 -0.128 0.000 0.565 90 L N 0.462 121.673 121.223 -0.020 0.000 2.079 90 L HA -0.398 nan 4.340 nan 0.000 0.210 90 L C 2.089 178.951 176.870 -0.012 0.000 1.081 90 L CA 2.847 57.726 54.840 0.065 0.000 0.752 90 L CB -0.356 41.728 42.059 0.042 0.000 0.896 90 L HN -0.647 7.515 8.230 -0.093 0.012 0.433 91 L N -2.234 118.986 121.223 -0.005 0.000 2.131 91 L HA -0.338 nan 4.340 nan 0.000 0.206 91 L C 2.023 178.899 176.870 0.011 0.000 1.087 91 L CA 2.887 57.733 54.840 0.009 0.000 0.767 91 L CB -0.729 41.350 42.059 0.033 0.000 0.917 91 L HN -0.364 7.753 8.230 -0.003 0.111 0.441 92 S N 0.617 116.335 115.700 0.029 0.000 2.368 92 S HA -0.307 nan 4.470 nan 0.000 0.224 92 S C 1.928 176.573 174.600 0.075 0.000 1.029 92 S CA 4.112 62.384 58.200 0.121 0.000 0.988 92 S CB -0.511 62.857 63.200 0.280 0.000 0.838 92 S HN -0.117 8.118 8.310 0.020 0.087 0.462 93 L N 1.300 122.351 121.223 -0.286 0.000 1.989 93 L HA -0.392 nan 4.340 nan 0.000 0.211 93 L C 1.977 178.750 176.870 -0.161 0.000 1.071 93 L CA 3.221 57.767 54.840 -0.489 0.000 0.749 93 L CB -0.229 41.458 42.059 -0.620 0.000 0.890 93 L HN 0.492 8.429 8.230 -0.306 0.109 0.431 94 R N -1.209 119.221 120.500 -0.117 0.000 2.096 94 R HA -0.426 nan 4.340 nan 0.000 0.240 94 R C 2.070 178.350 176.300 -0.034 0.000 1.139 94 R CA 3.611 59.664 56.100 -0.079 0.000 0.952 94 R CB -0.214 30.054 30.300 -0.054 0.000 0.854 94 R HN -0.143 8.058 8.270 -0.115 0.000 0.436 95 K N -1.699 118.701 120.400 -0.000 0.000 2.032 95 K HA -0.335 nan 4.320 nan 0.000 0.209 95 K C 3.126 179.751 176.600 0.041 0.000 1.048 95 K CA 3.347 59.646 56.287 0.020 0.000 0.927 95 K CB -0.210 32.313 32.500 0.038 0.000 0.712 95 K HN 0.147 8.398 8.250 0.002 0.000 0.441 96 S N 0.874 116.627 115.700 0.089 0.000 2.383 96 S HA -0.262 nan 4.470 nan 0.000 0.229 96 S C 1.438 176.068 174.600 0.050 0.000 1.030 96 S CA 3.193 61.455 58.200 0.103 0.000 1.002 96 S CB -0.364 62.975 63.200 0.231 0.000 0.829 96 S HN 0.228 8.505 8.310 0.117 0.103 0.467 97 Q N -0.995 118.817 119.800 0.020 0.000 2.280 97 Q HA 0.318 nan 4.340 nan 0.000 0.201 97 Q C -1.229 174.758 176.000 -0.022 0.000 0.890 97 Q CA -1.303 54.492 55.803 -0.013 0.000 0.947 97 Q CB -0.028 28.680 28.738 -0.050 0.000 1.081 97 Q HN -0.706 7.560 8.270 0.013 0.012 0.502 98 D N -1.199 119.202 120.400 0.000 0.000 2.697 98 D HA -0.460 nan 4.640 nan 0.000 0.235 98 D C -0.886 175.420 176.300 0.011 0.000 1.167 98 D CA 1.528 55.548 54.000 0.034 0.000 0.656 98 D CB -2.167 38.679 40.800 0.077 0.000 1.025 98 D HN -0.244 7.939 8.370 0.008 0.191 0.419 99 L N -1.625 119.551 121.223 -0.079 0.000 2.361 99 L HA -0.080 nan 4.340 nan 0.000 0.278 99 L C -0.534 176.273 176.870 -0.104 0.000 1.113 99 L CA 0.522 55.234 54.840 -0.213 0.000 0.849 99 L CB -0.395 41.539 42.059 -0.208 0.000 1.155 99 L HN -0.722 7.469 8.230 -0.065 0.000 0.452 100 F N -1.911 118.014 119.950 -0.041 0.000 2.688 100 F HA 0.392 nan 4.527 nan 0.000 0.310 100 F C -1.539 174.257 175.800 -0.006 0.000 1.098 100 F CA -2.377 55.614 58.000 -0.016 0.000 1.228 100 F CB 0.898 39.893 39.000 -0.008 0.000 1.042 100 F HN 0.047 7.772 8.300 -0.958 0.000 0.557 101 A N 0.077 122.858 122.820 -0.065 0.000 2.429 101 A HA 0.277 nan 4.320 nan 0.000 0.289 101 A C -2.758 174.762 177.584 -0.105 0.000 1.043 101 A CA -0.442 51.589 52.037 -0.010 0.000 0.722 101 A CB 1.976 20.959 19.000 -0.027 0.000 1.243 101 A HN -0.398 7.586 8.150 -0.276 0.000 0.415 102 N N 2.689 121.359 118.700 -0.049 0.000 2.438 102 N HA 0.791 nan 4.740 nan 0.000 0.282 102 N C -2.153 173.307 175.510 -0.085 0.000 1.037 102 N CA -0.837 52.166 53.050 -0.079 0.000 0.942 102 N CB 2.572 41.042 38.487 -0.028 0.000 1.136 102 N HN 0.456 8.841 8.380 0.009 0.000 0.481 103 L N 4.928 126.076 121.223 -0.126 0.000 2.349 103 L HA 0.552 nan 4.340 nan 0.000 0.278 103 L C -1.897 174.924 176.870 -0.082 0.000 0.996 103 L CA -0.606 54.162 54.840 -0.121 0.000 0.825 103 L CB 1.780 43.709 42.059 -0.216 0.000 1.243 103 L HN 0.889 9.026 8.230 -0.155 0.000 0.412 104 R N 3.477 123.949 120.500 -0.048 0.000 2.412 104 R HA 0.579 nan 4.340 nan 0.000 0.304 104 R C -2.744 173.547 176.300 -0.015 0.000 1.066 104 R CA -3.281 52.804 56.100 -0.025 0.000 0.923 104 R CB 1.634 31.923 30.300 -0.019 0.000 1.156 104 R HN 0.476 8.719 8.270 -0.046 0.000 0.513 105 P HA 0.529 nan 4.420 nan 0.000 0.285 105 P C -1.947 175.344 177.300 -0.015 0.000 1.259 105 P CA -0.942 62.157 63.100 -0.000 0.000 0.794 105 P CB 0.593 32.307 31.700 0.023 0.000 0.940 106 A N 4.401 127.202 122.820 -0.031 0.000 2.318 106 A HA 0.415 nan 4.320 nan 0.000 0.317 106 A C -2.203 175.323 177.584 -0.096 0.000 1.159 106 A CA -1.091 50.917 52.037 -0.048 0.000 0.799 106 A CB 2.788 21.771 19.000 -0.027 0.000 1.194 106 A HN 0.833 8.968 8.150 -0.025 0.000 0.479 107 K N 3.662 123.949 120.400 -0.188 0.000 2.482 107 K HA 0.494 nan 4.320 nan 0.000 0.251 107 K C -1.508 174.861 176.600 -0.386 0.000 0.936 107 K CA -1.144 54.955 56.287 -0.314 0.000 0.791 107 K CB 3.644 35.850 32.500 -0.489 0.000 1.213 107 K HN 0.111 8.252 8.250 -0.181 0.000 0.428 108 V N 7.313 127.080 119.914 -0.245 0.000 2.339 108 V HA 0.132 nan 4.120 nan 0.000 0.261 108 V C -0.687 175.310 176.094 -0.163 0.000 1.058 108 V CA -0.429 61.777 62.300 -0.156 0.000 0.897 108 V CB -1.038 30.750 31.823 -0.058 0.000 1.052 108 V HN 0.532 8.506 8.190 -0.179 0.109 0.480 109 F N 8.237 128.200 119.950 0.021 0.000 2.553 109 F HA 0.018 nan 4.527 nan 0.000 0.356 109 F C -1.197 174.612 175.800 0.015 0.000 1.142 109 F CA -1.789 56.223 58.000 0.019 0.000 1.322 109 F CB -0.644 38.371 39.000 0.025 0.000 1.126 109 F HN -0.400 7.791 8.300 -0.183 0.000 0.599 110 P HA -0.198 nan 4.420 nan 0.000 0.264 110 P C -0.193 177.168 177.300 0.102 0.000 1.183 110 P CA 0.608 63.776 63.100 0.113 0.000 0.763 110 P CB -0.091 31.663 31.700 0.091 0.000 0.807 111 G N 2.247 111.089 108.800 0.070 0.000 2.184 111 G HA2 -0.337 nan 3.960 nan 0.000 0.264 111 G HA3 -0.337 nan 3.960 nan 0.000 0.264 111 G C -0.018 174.922 174.900 0.066 0.000 0.975 111 G CA 0.946 46.081 45.100 0.058 0.000 0.642 111 G HN -0.039 8.549 8.290 0.058 -0.263 0.536 112 L N -1.967 119.309 121.223 0.088 0.000 2.965 112 L HA 0.047 nan 4.340 nan 0.000 0.254 112 L C 0.722 177.629 176.870 0.061 0.000 1.220 112 L CA -0.698 54.193 54.840 0.085 0.000 1.023 112 L CB -0.586 41.555 42.059 0.137 0.000 1.355 112 L HN -0.382 7.835 8.230 0.105 0.076 0.545 113 E N 0.562 120.789 120.200 0.045 0.000 2.204 113 E HA -0.336 nan 4.350 nan 0.000 0.195 113 E C 1.774 178.389 176.600 0.026 0.000 0.990 113 E CA 3.586 60.004 56.400 0.029 0.000 0.821 113 E CB -1.237 28.476 29.700 0.022 0.000 0.750 113 E HN 0.414 8.741 8.360 0.047 0.062 0.477 114 R N -1.165 119.352 120.500 0.028 0.000 2.139 114 R HA -0.238 nan 4.340 nan 0.000 0.243 114 R C 0.881 177.195 176.300 0.023 0.000 1.145 114 R CA 2.419 58.533 56.100 0.024 0.000 0.976 114 R CB -1.010 29.305 30.300 0.025 0.000 0.866 114 R HN 0.132 8.393 8.270 0.033 0.029 0.449 115 L N -2.497 118.743 121.223 0.029 0.000 2.395 115 L HA 0.012 nan 4.340 nan 0.000 0.218 115 L C 0.873 177.756 176.870 0.022 0.000 1.130 115 L CA 0.028 54.884 54.840 0.027 0.000 0.826 115 L CB -0.007 42.074 42.059 0.037 0.000 0.941 115 L HN -0.403 7.709 8.230 0.036 0.140 0.451 116 S N 0.055 115.767 115.700 0.021 0.000 2.560 116 S HA 0.004 nan 4.470 nan 0.000 0.284 116 S C -0.368 174.240 174.600 0.013 0.000 1.327 116 S CA -1.648 56.561 58.200 0.015 0.000 1.055 116 S CB 0.870 64.078 63.200 0.013 0.000 0.868 116 S HN -0.625 7.541 8.310 0.023 0.158 0.506 117 P HA -0.024 nan 4.420 nan 0.000 0.219 117 P C -0.830 176.476 177.300 0.010 0.000 1.146 117 P CA 0.981 64.087 63.100 0.010 0.000 0.808 117 P CB 0.365 32.070 31.700 0.009 0.000 0.779 118 L N -0.899 120.330 121.223 0.011 0.000 2.421 118 L HA 0.138 nan 4.340 nan 0.000 0.263 118 L C -0.410 176.465 176.870 0.010 0.000 1.122 118 L CA -1.163 53.684 54.840 0.011 0.000 0.804 118 L CB 0.672 42.739 42.059 0.013 0.000 1.150 118 L HN -0.645 7.558 8.230 0.011 0.033 0.457 119 K N -0.112 120.293 120.400 0.009 0.000 2.448 119 K HA -0.110 nan 4.320 nan 0.000 0.278 119 K C 1.211 177.816 176.600 0.007 0.000 1.009 119 K CA 0.337 56.629 56.287 0.008 0.000 0.995 119 K CB 0.415 32.919 32.500 0.007 0.000 0.917 119 K HN -0.057 8.198 8.250 0.009 0.000 0.481 120 E N 5.368 125.573 120.200 0.008 0.000 2.217 120 E HA -0.544 nan 4.350 nan 0.000 0.219 120 E C 1.623 178.226 176.600 0.005 0.000 1.070 120 E CA 3.802 60.207 56.400 0.008 0.000 0.889 120 E CB -0.195 29.510 29.700 0.009 0.000 0.768 120 E HN 0.764 9.130 8.360 0.009 0.000 0.465 121 E N -3.803 116.398 120.200 0.003 0.000 2.153 121 E HA -0.234 nan 4.350 nan 0.000 0.194 121 E C 1.812 178.409 176.600 -0.004 0.000 0.988 121 E CA 2.457 58.856 56.400 -0.001 0.000 0.811 121 E CB -0.550 29.150 29.700 -0.001 0.000 0.746 121 E HN 0.435 8.771 8.360 0.004 0.026 0.466 122 I N -1.815 118.755 120.570 -0.000 0.000 2.480 122 I HA -0.230 nan 4.170 nan 0.000 0.251 122 I C 0.665 176.781 176.117 -0.001 0.000 1.124 122 I CA 1.946 63.246 61.300 -0.001 0.000 1.444 122 I CB 0.196 38.200 38.000 0.007 0.000 1.098 122 I HN -0.109 7.990 8.210 0.003 0.112 0.428 123 A N -1.864 120.957 122.820 0.001 0.000 2.015 123 A HA -0.192 nan 4.320 nan 0.000 0.219 123 A C -0.003 177.576 177.584 -0.007 0.000 1.163 123 A CA 1.286 53.323 52.037 -0.000 0.000 0.646 123 A CB -0.089 18.914 19.000 0.004 0.000 0.806 123 A HN -0.627 7.525 8.150 0.004 0.000 0.448 124 R N -0.401 120.095 120.500 -0.006 0.000 2.458 124 R HA -0.262 nan 4.340 nan 0.000 0.303 124 R C 0.341 176.629 176.300 -0.019 0.000 1.013 124 R CA 1.582 57.677 56.100 -0.007 0.000 1.026 124 R CB -0.293 30.004 30.300 -0.004 0.000 0.948 124 R HN -0.383 7.853 8.270 -0.004 0.031 0.417 125 G N 3.501 112.288 108.800 -0.022 0.000 2.159 125 G HA2 -0.269 nan 3.960 nan 0.000 0.256 125 G HA3 -0.269 nan 3.960 nan 0.000 0.256 125 G C -0.761 174.113 174.900 -0.044 0.000 0.977 125 G CA -0.106 44.975 45.100 -0.032 0.000 0.652 125 G HN 0.015 8.295 8.290 -0.017 0.000 0.531 126 V N 1.457 121.345 119.914 -0.044 0.000 2.585 126 V HA -0.183 nan 4.120 nan 0.000 0.296 126 V C -1.378 174.677 176.094 -0.066 0.000 1.035 126 V CA 1.486 63.764 62.300 -0.037 0.000 1.084 126 V CB -0.092 31.718 31.823 -0.021 0.000 0.953 126 V HN -0.568 7.561 8.190 -0.038 0.038 0.483 127 D N 7.411 127.786 120.400 -0.042 0.000 2.337 127 D HA 0.256 nan 4.640 nan 0.000 0.238 127 D C -2.431 173.866 176.300 -0.006 0.000 1.331 127 D CA 0.108 54.074 54.000 -0.057 0.000 0.967 127 D CB 2.173 42.936 40.800 -0.060 0.000 1.382 127 D HN 0.196 8.557 8.370 -0.015 0.000 0.549 128 V N 5.256 125.172 119.914 0.004 0.000 2.656 128 V HA 0.829 nan 4.120 nan 0.000 0.307 128 V C -2.981 173.119 176.094 0.010 0.000 1.051 128 V CA -2.241 60.080 62.300 0.035 0.000 0.893 128 V CB 4.164 36.030 31.823 0.071 0.000 0.999 128 V HN 0.666 8.845 8.190 -0.018 0.000 0.426 129 L N 8.572 129.803 121.223 0.014 0.000 2.287 129 L HA 0.826 nan 4.340 nan 0.000 0.287 129 L C -2.255 174.601 176.870 -0.022 0.000 1.022 129 L CA -1.490 53.350 54.840 0.000 0.000 0.814 129 L CB 2.760 44.830 42.059 0.018 0.000 1.217 129 L HN 0.502 8.749 8.230 0.027 0.000 0.420 130 I N 7.976 128.527 120.570 -0.031 0.000 2.315 130 I HA 0.425 nan 4.170 nan 0.000 0.291 130 I C -1.175 174.920 176.117 -0.036 0.000 1.006 130 I CA -2.002 59.275 61.300 -0.039 0.000 1.265 130 I CB -0.232 37.746 38.000 -0.036 0.000 1.387 130 I HN 0.444 8.639 8.210 -0.025 0.000 0.475 131 V N 8.828 128.723 119.914 -0.033 0.000 2.347 131 V HA 0.420 nan 4.120 nan 0.000 0.280 131 V C -2.013 174.092 176.094 0.018 0.000 1.021 131 V CA -1.423 60.864 62.300 -0.021 0.000 0.847 131 V CB -0.043 31.759 31.823 -0.036 0.000 0.990 131 V HN 1.133 9.301 8.190 -0.037 0.000 0.444 132 R N 7.357 127.875 120.500 0.028 0.000 2.295 132 R HA 0.531 nan 4.340 nan 0.000 0.324 132 R C -1.354 175.008 176.300 0.104 0.000 0.968 132 R CA -1.753 54.382 56.100 0.059 0.000 0.837 132 R CB 3.173 33.502 30.300 0.048 0.000 1.133 132 R HN 0.808 9.083 8.270 0.008 0.000 0.450 133 E N 6.739 127.030 120.200 0.152 0.000 2.415 133 E HA -0.174 nan 4.350 nan 0.000 0.263 133 E C -0.891 175.840 176.600 0.217 0.000 0.995 133 E CA 1.141 57.673 56.400 0.220 0.000 0.915 133 E CB 0.347 30.216 29.700 0.282 0.000 0.951 133 E HN -0.237 8.205 8.360 0.136 0.000 0.449 134 L N 4.361 125.719 121.223 0.225 0.000 2.609 134 L HA 0.255 nan 4.340 nan 0.000 0.230 134 L C 0.834 177.851 176.870 0.245 0.000 1.087 134 L CA 0.502 55.473 54.840 0.218 0.000 0.874 134 L CB 1.277 43.422 42.059 0.143 0.000 1.114 134 L HN 0.006 8.296 8.230 0.246 0.088 0.488 135 T N -6.878 107.786 114.554 0.182 0.000 3.015 135 T HA 0.170 nan 4.350 nan 0.000 0.250 135 T C 0.563 175.191 174.700 -0.121 0.000 1.057 135 T CA 0.212 62.277 62.100 -0.058 0.000 1.066 135 T CB 1.251 70.094 68.868 -0.041 0.000 0.959 135 T HN -0.458 8.287 8.240 0.229 -0.368 0.488 136 G N 1.210 110.141 108.800 0.219 0.000 3.119 136 G HA2 0.503 nan 3.960 nan 0.000 0.206 136 G HA3 0.503 nan 3.960 nan 0.000 0.206 136 G C -1.313 173.632 174.900 0.075 0.000 1.313 136 G CA -1.678 43.520 45.100 0.164 0.000 1.010 136 G HN -0.525 8.433 8.290 0.309 -0.482 0.578 137 G N -0.902 107.586 108.800 -0.520 0.000 2.632 137 G HA2 -0.380 nan 3.960 nan 0.000 0.224 137 G HA3 -0.380 nan 3.960 nan 0.000 0.224 137 G C -0.004 174.688 174.900 -0.347 0.000 1.341 137 G CA -0.172 44.508 45.100 -0.701 0.000 0.880 137 G HN -0.590 7.309 8.290 -0.652 0.000 0.566 138 I N 1.471 121.816 120.570 -0.375 0.000 2.361 138 I HA -0.362 nan 4.170 nan 0.000 0.251 138 I C 0.583 176.605 176.117 -0.158 0.000 1.133 138 I CA 2.449 63.605 61.300 -0.240 0.000 1.413 138 I CB 0.206 38.078 38.000 -0.213 0.000 1.073 138 I HN -0.128 8.035 8.210 -0.447 -0.220 0.424 139 Y N -4.017 116.064 120.300 -0.366 0.000 2.333 139 Y HA -0.283 nan 4.550 nan 0.000 0.290 139 Y C 2.073 177.507 175.900 -0.776 0.000 1.144 139 Y CA 0.775 58.494 58.100 -0.636 0.000 1.228 139 Y CB -0.856 37.034 38.460 -0.951 0.000 0.985 139 Y HN -0.065 7.864 8.280 -0.584 0.000 0.542 140 F N -2.683 117.310 119.950 0.071 0.000 2.724 140 F HA 0.140 nan 4.527 nan 0.000 0.306 140 F C 1.106 176.889 175.800 -0.028 0.000 1.100 140 F CA -0.188 57.822 58.000 0.016 0.000 1.255 140 F CB 0.758 39.762 39.000 0.006 0.000 1.072 140 F HN -0.648 7.497 8.300 -0.177 0.048 0.589 141 G N 0.738 109.568 108.800 0.049 0.000 2.484 141 G HA2 -0.191 nan 3.960 nan 0.000 0.235 141 G HA3 -0.191 nan 3.960 nan 0.000 0.235 141 G C -1.229 173.686 174.900 0.025 0.000 1.282 141 G CA 0.134 45.239 45.100 0.008 0.000 0.857 141 G HN -0.469 7.695 8.290 -0.015 0.117 0.571 142 E N 0.274 120.493 120.200 0.031 0.000 2.248 142 E HA 0.409 nan 4.350 nan 0.000 0.267 142 E C -1.285 175.347 176.600 0.054 0.000 0.877 142 E CA -3.216 53.214 56.400 0.049 0.000 0.759 142 E CB 2.265 31.993 29.700 0.047 0.000 1.182 142 E HN -0.072 8.300 8.360 0.020 0.000 0.418 143 P HA 0.453 nan 4.420 nan 0.000 0.276 143 P C -1.752 175.670 177.300 0.202 0.000 1.244 143 P CA -0.567 62.632 63.100 0.166 0.000 0.801 143 P CB 0.967 32.792 31.700 0.209 0.000 1.006 144 R N -2.480 118.100 120.500 0.134 0.000 2.643 144 R HA 0.609 nan 4.340 nan 0.000 0.269 144 R C -1.570 174.402 176.300 -0.547 0.000 1.037 144 R CA -1.724 54.277 56.100 -0.165 0.000 0.894 144 R CB 3.257 33.484 30.300 -0.122 0.000 1.238 144 R HN 0.151 8.520 8.270 0.164 0.000 0.459 145 G N -0.606 107.362 108.800 -1.385 0.000 2.430 145 G HA2 0.099 nan 3.960 nan 0.000 0.300 145 G HA3 0.099 nan 3.960 nan 0.000 0.300 145 G C -3.306 170.632 174.900 -1.603 0.000 1.330 145 G CA 0.460 44.718 45.100 -1.404 0.000 0.813 145 G HN 0.368 7.779 8.290 -1.465 0.000 0.487 146 M N -1.148 117.848 119.600 -1.007 0.000 2.414 146 M HA 0.655 nan 4.480 nan 0.000 0.287 146 M C -2.122 174.103 176.300 -0.125 0.000 1.181 146 M CA -0.557 54.449 55.300 -0.492 0.000 0.933 146 M CB 3.105 35.540 32.600 -0.275 0.000 1.732 146 M HN -0.089 7.794 8.290 -0.678 0.000 0.486 147 S N 4.435 120.192 115.700 0.096 0.000 2.900 147 S HA 0.392 nan 4.470 nan 0.000 0.320 147 S C -0.322 174.328 174.600 0.084 0.000 1.130 147 S CA -0.505 57.779 58.200 0.140 0.000 0.863 147 S CB 1.653 65.009 63.200 0.261 0.000 1.295 147 S HN 0.708 9.100 8.310 0.137 0.000 0.596 148 E N 0.703 120.945 120.200 0.070 0.000 2.152 148 E HA -0.119 nan 4.350 nan 0.000 0.192 148 E C -0.018 176.616 176.600 0.056 0.000 0.983 148 E CA 1.266 57.695 56.400 0.047 0.000 0.818 148 E CB -0.139 29.582 29.700 0.035 0.000 0.758 148 E HN 0.577 8.981 8.360 0.074 0.000 0.467 149 A N -1.465 121.402 122.820 0.077 0.000 1.975 149 A HA -0.052 nan 4.320 nan 0.000 0.215 149 A C -0.494 177.148 177.584 0.097 0.000 1.170 149 A CA 0.586 52.665 52.037 0.071 0.000 0.656 149 A CB 0.729 19.762 19.000 0.056 0.000 0.821 149 A HN 0.185 8.370 8.150 0.091 0.019 0.449 150 E N -5.098 115.204 120.200 0.170 0.000 2.447 150 E HA 0.235 nan 4.350 nan 0.000 0.279 150 E C -2.638 174.159 176.600 0.329 0.000 1.053 150 E CA -1.161 55.371 56.400 0.220 0.000 0.840 150 E CB 2.133 31.958 29.700 0.209 0.000 1.409 150 E HN -0.408 8.077 8.360 0.208 0.000 0.461 151 A N -1.174 121.824 122.820 0.297 0.000 2.475 151 A HA 0.819 nan 4.320 nan 0.000 0.301 151 A C -1.816 175.943 177.584 0.292 0.000 1.059 151 A CA -0.598 51.511 52.037 0.122 0.000 0.710 151 A CB 2.407 21.366 19.000 -0.067 0.000 1.288 151 A HN 0.233 8.528 8.150 0.242 0.000 0.408 152 W N -0.447 120.847 121.300 -0.010 0.000 3.107 152 W HA 0.375 nan 4.660 nan 0.000 0.331 152 W C -2.679 173.831 176.519 -0.015 0.000 1.204 152 W CA -0.943 56.395 57.345 -0.012 0.000 1.184 152 W CB 1.522 30.975 29.460 -0.012 0.000 1.421 152 W HN 0.497 8.258 8.180 -0.698 0.000 0.544 153 N N -0.384 118.386 118.700 0.117 0.000 2.504 153 N HA 0.146 nan 4.740 nan 0.000 0.268 153 N C -1.721 173.818 175.510 0.047 0.000 1.184 153 N CA 0.123 53.186 53.050 0.022 0.000 0.875 153 N CB 4.061 42.532 38.487 -0.027 0.000 1.630 153 N HN 0.022 8.512 8.380 0.185 0.000 0.486 154 T N 2.546 117.109 114.554 0.016 0.000 2.786 154 T HA 0.155 nan 4.350 nan 0.000 0.283 154 T C -1.154 173.506 174.700 -0.067 0.000 0.992 154 T CA -0.312 61.786 62.100 -0.003 0.000 0.954 154 T CB 1.400 70.276 68.868 0.014 0.000 0.934 154 T HN 0.197 8.437 8.240 -0.001 0.000 0.440 155 E N 6.214 126.364 120.200 -0.084 0.000 1.996 155 E HA -0.012 nan 4.350 nan 0.000 0.280 155 E C -1.468 175.053 176.600 -0.130 0.000 1.092 155 E CA -0.818 55.490 56.400 -0.152 0.000 0.862 155 E CB 0.529 30.150 29.700 -0.131 0.000 1.066 155 E HN 0.300 8.630 8.360 -0.050 0.000 0.396 156 R N 6.134 126.509 120.500 -0.208 0.000 2.561 156 R HA 0.290 nan 4.340 nan 0.000 0.297 156 R C -1.940 174.226 176.300 -0.224 0.000 0.969 156 R CA -0.527 55.489 56.100 -0.141 0.000 0.879 156 R CB 2.463 32.703 30.300 -0.101 0.000 1.178 156 R HN -0.119 7.970 8.270 -0.302 0.000 0.445 157 Y N 1.217 121.562 120.300 0.075 0.000 2.492 157 Y HA 0.395 nan 4.550 nan 0.000 0.346 157 Y C -0.610 175.410 175.900 0.199 0.000 0.997 157 Y CA -1.279 56.926 58.100 0.175 0.000 1.025 157 Y CB 3.201 41.859 38.460 0.331 0.000 1.263 157 Y HN -0.043 8.326 8.280 0.147 0.000 0.454 158 S N 2.160 118.105 115.700 0.409 0.000 2.690 158 S HA 0.477 nan 4.470 nan 0.000 0.291 158 S C 0.067 174.915 174.600 0.413 0.000 1.138 158 S CA -1.350 57.046 58.200 0.326 0.000 1.013 158 S CB 2.700 65.998 63.200 0.164 0.000 1.053 158 S HN 0.536 9.393 8.310 0.411 -0.300 0.539 159 K N 1.887 122.542 120.400 0.424 0.000 2.044 159 K HA -0.197 nan 4.320 nan 0.000 0.210 159 K C -0.085 176.506 176.600 -0.016 0.000 1.049 159 K CA 4.668 61.040 56.287 0.142 0.000 0.927 159 K CB -1.686 30.889 32.500 0.125 0.000 0.713 159 K HN 0.669 9.190 8.250 0.451 0.000 0.443 160 P HA -0.226 nan 4.420 nan 0.000 0.215 160 P C 1.645 178.870 177.300 -0.124 0.000 1.153 160 P CA 3.168 66.226 63.100 -0.069 0.000 0.853 160 P CB -0.318 31.355 31.700 -0.046 0.000 0.788 161 E N -2.019 118.155 120.200 -0.043 0.000 2.077 161 E HA -0.352 nan 4.350 nan 0.000 0.193 161 E C 2.621 179.115 176.600 -0.177 0.000 0.989 161 E CA 3.163 59.538 56.400 -0.041 0.000 0.800 161 E CB -0.245 29.589 29.700 0.224 0.000 0.746 161 E HN -0.640 7.745 8.360 0.042 0.000 0.452 162 V N -0.425 119.325 119.914 -0.274 0.000 2.323 162 V HA -0.363 nan 4.120 nan 0.000 0.244 162 V C 2.027 177.802 176.094 -0.532 0.000 1.041 162 V CA 4.228 66.142 62.300 -0.643 0.000 1.025 162 V CB -0.761 30.581 31.823 -0.801 0.000 0.656 162 V HN -0.607 7.494 8.190 -0.149 0.000 0.451 163 E N -0.622 119.364 120.200 -0.356 0.000 2.033 163 E HA -0.471 nan 4.350 nan 0.000 0.199 163 E C 2.203 178.686 176.600 -0.196 0.000 1.011 163 E CA 3.754 60.010 56.400 -0.241 0.000 0.815 163 E CB -0.282 29.316 29.700 -0.169 0.000 0.755 163 E HN -0.156 8.017 8.360 -0.312 0.000 0.451 164 R N -2.861 117.487 120.500 -0.253 0.000 2.103 164 R HA -0.294 nan 4.340 nan 0.000 0.242 164 R C 2.243 178.467 176.300 -0.127 0.000 1.142 164 R CA 3.034 58.954 56.100 -0.300 0.000 0.960 164 R CB -0.597 29.223 30.300 -0.801 0.000 0.858 164 R HN -0.098 8.006 8.270 -0.277 0.000 0.439 165 V N -0.632 119.202 119.914 -0.134 0.000 2.667 165 V HA -0.182 nan 4.120 nan 0.000 0.252 165 V C 1.293 177.352 176.094 -0.058 0.000 1.065 165 V CA 2.483 64.804 62.300 0.034 0.000 1.083 165 V CB -0.905 30.957 31.823 0.064 0.000 0.692 165 V HN -0.609 7.439 8.190 -0.237 0.000 0.468 166 A N 0.209 122.923 122.820 -0.176 0.000 1.873 166 A HA -0.307 nan 4.320 nan 0.000 0.215 166 A C 1.831 179.365 177.584 -0.083 0.000 1.186 166 A CA 3.423 55.348 52.037 -0.186 0.000 0.616 166 A CB -0.700 18.191 19.000 -0.182 0.000 0.823 166 A HN 0.152 8.057 8.150 -0.244 0.099 0.442 167 R N -2.708 117.788 120.500 -0.006 0.000 2.127 167 R HA -0.347 nan 4.340 nan 0.000 0.238 167 R C 2.202 178.492 176.300 -0.016 0.000 1.134 167 R CA 3.421 59.514 56.100 -0.013 0.000 0.975 167 R CB -0.139 30.218 30.300 0.095 0.000 0.865 167 R HN -0.087 8.173 8.270 -0.016 0.000 0.447 168 V N -3.784 116.152 119.914 0.035 0.000 2.667 168 V HA -0.084 nan 4.120 nan 0.000 0.252 168 V C 1.194 177.261 176.094 -0.046 0.000 1.065 168 V CA 2.828 65.146 62.300 0.030 0.000 1.083 168 V CB -1.114 30.737 31.823 0.046 0.000 0.692 168 V HN -0.520 7.621 8.190 0.071 0.092 0.468 169 A N 1.617 124.356 122.820 -0.134 0.000 1.858 169 A HA -0.289 nan 4.320 nan 0.000 0.216 169 A C 1.651 179.068 177.584 -0.277 0.000 1.190 169 A CA 3.195 55.090 52.037 -0.238 0.000 0.617 169 A CB -0.741 18.019 19.000 -0.401 0.000 0.827 169 A HN -0.302 7.687 8.150 -0.128 0.084 0.443 170 F N -2.211 117.580 119.950 -0.265 0.000 2.134 170 F HA -0.376 nan 4.527 nan 0.000 0.299 170 F C 2.532 178.185 175.800 -0.246 0.000 1.097 170 F CA 3.758 61.523 58.000 -0.391 0.000 1.264 170 F CB -0.459 37.935 39.000 -1.010 0.000 1.001 170 F HN 0.118 8.190 8.300 -0.379 0.000 0.479 171 E N -1.636 118.554 120.200 -0.017 0.000 2.106 171 E HA -0.370 nan 4.350 nan 0.000 0.192 171 E C 2.514 179.168 176.600 0.091 0.000 0.984 171 E CA 2.695 59.142 56.400 0.079 0.000 0.806 171 E CB -0.577 29.183 29.700 0.099 0.000 0.750 171 E HN -0.065 8.249 8.360 -0.076 0.000 0.458 172 A N -1.279 121.589 122.820 0.080 0.000 1.930 172 A HA -0.145 nan 4.320 nan 0.000 0.217 172 A C 2.418 180.059 177.584 0.095 0.000 1.175 172 A CA 2.624 54.744 52.037 0.138 0.000 0.627 172 A CB -0.750 18.330 19.000 0.133 0.000 0.815 172 A HN -0.001 8.084 8.150 0.034 0.085 0.443 173 A N -1.244 121.608 122.820 0.055 0.000 1.933 173 A HA -0.305 nan 4.320 nan 0.000 0.218 173 A C 2.021 179.651 177.584 0.077 0.000 1.175 173 A CA 2.743 54.817 52.037 0.061 0.000 0.628 173 A CB -0.754 18.274 19.000 0.046 0.000 0.814 173 A HN 0.123 8.286 8.150 0.021 0.000 0.444 174 R N -3.276 117.277 120.500 0.089 0.000 2.096 174 R HA -0.314 nan 4.340 nan 0.000 0.235 174 R C 2.268 178.603 176.300 0.059 0.000 1.127 174 R CA 3.423 59.573 56.100 0.084 0.000 0.968 174 R CB -0.127 30.234 30.300 0.102 0.000 0.861 174 R HN -0.259 8.071 8.270 0.099 0.000 0.440 175 K N -2.765 117.665 120.400 0.049 0.000 2.487 175 K HA -0.129 nan 4.320 nan 0.000 0.192 175 K C 0.274 176.888 176.600 0.024 0.000 1.027 175 K CA 1.271 57.568 56.287 0.017 0.000 1.054 175 K CB -0.296 32.184 32.500 -0.034 0.000 0.824 175 K HN -0.453 7.711 8.250 0.061 0.122 0.510 176 R N -2.498 118.030 120.500 0.048 0.000 2.546 176 R HA 0.168 nan 4.340 nan 0.000 0.110 176 R C 0.514 176.853 176.300 0.064 0.000 1.422 176 R CA -0.005 56.126 56.100 0.052 0.000 1.204 176 R CB 1.265 31.602 30.300 0.062 0.000 1.036 176 R HN -0.068 8.041 8.270 0.058 0.196 0.417 177 R N -0.277 120.276 120.500 0.087 0.000 2.613 177 R HA 0.121 nan 4.340 nan 0.000 0.361 177 R C -1.185 175.235 176.300 0.200 0.000 1.072 177 R CA -0.344 55.830 56.100 0.124 0.000 1.089 177 R CB 0.846 31.212 30.300 0.111 0.000 1.343 177 R HN -0.244 8.482 8.270 0.089 -0.403 0.571 178 K N -3.569 116.900 120.400 0.115 0.000 3.071 178 K HA -0.482 nan 4.320 nan 0.000 0.265 178 K C -1.673 174.829 176.600 -0.164 0.000 1.060 178 K CA 1.550 57.848 56.287 0.019 0.000 0.767 178 K CB -3.064 29.421 32.500 -0.026 0.000 1.241 178 K HN 0.236 8.458 8.250 0.095 0.086 0.486 179 H N -4.010 115.091 119.070 0.051 0.000 2.856 179 H HA 0.571 nan 4.556 nan 0.000 0.355 179 H C -2.249 173.087 175.328 0.013 0.000 1.079 179 H CA -0.358 55.716 56.048 0.042 0.000 1.240 179 H CB 4.136 33.915 29.762 0.029 0.000 1.701 179 H HN -0.833 7.727 8.280 0.154 -0.187 0.527 180 V N 3.012 122.964 119.914 0.064 0.000 2.656 180 V HA 0.606 nan 4.120 nan 0.000 0.307 180 V C -1.707 174.358 176.094 -0.049 0.000 1.051 180 V CA -1.008 61.250 62.300 -0.071 0.000 0.893 180 V CB 3.347 34.950 31.823 -0.367 0.000 0.999 180 V HN 0.505 8.738 8.190 0.070 0.000 0.426 181 V N 6.528 126.413 119.914 -0.048 0.000 2.384 181 V HA 0.583 nan 4.120 nan 0.000 0.287 181 V C -1.583 174.458 176.094 -0.088 0.000 1.020 181 V CA -1.945 60.322 62.300 -0.054 0.000 0.850 181 V CB 1.628 33.444 31.823 -0.011 0.000 0.987 181 V HN 0.816 8.979 8.190 -0.045 0.000 0.436 182 S N 6.525 122.177 115.700 -0.079 0.000 2.541 182 S HA 0.708 nan 4.470 nan 0.000 0.283 182 S C -1.790 172.888 174.600 0.129 0.000 1.196 182 S CA -1.409 56.849 58.200 0.096 0.000 1.062 182 S CB 1.776 65.099 63.200 0.204 0.000 1.009 182 S HN 0.247 8.446 8.310 -0.185 0.000 0.502 183 V N 5.331 125.298 119.914 0.089 0.000 2.555 183 V HA 0.720 nan 4.120 nan 0.000 0.302 183 V C -1.582 174.504 176.094 -0.014 0.000 1.038 183 V CA -1.309 61.000 62.300 0.014 0.000 0.887 183 V CB 2.201 33.995 31.823 -0.048 0.000 0.991 183 V HN 0.305 8.557 8.190 0.103 0.000 0.434 184 D N 6.102 126.548 120.400 0.078 0.000 2.759 184 D HA 0.312 nan 4.640 nan 0.000 0.321 184 D C -2.584 173.910 176.300 0.324 0.000 1.267 184 D CA -1.166 52.927 54.000 0.155 0.000 0.933 184 D CB 2.719 43.602 40.800 0.139 0.000 1.431 184 D HN 0.593 9.013 8.370 0.083 0.000 0.504 185 K N -2.196 118.415 120.400 0.352 0.000 3.174 185 K HA 0.325 nan 4.320 nan 0.000 0.207 185 K C -0.152 176.581 176.600 0.222 0.000 1.190 185 K CA -1.898 54.552 56.287 0.271 0.000 1.054 185 K CB -1.185 31.454 32.500 0.232 0.000 1.154 185 K HN 0.324 8.768 8.250 0.322 0.000 0.495 186 A N 0.385 123.411 122.820 0.343 0.000 2.076 186 A HA -0.243 nan 4.320 nan 0.000 0.220 186 A C 0.249 177.943 177.584 0.182 0.000 1.160 186 A CA 2.691 54.895 52.037 0.278 0.000 0.653 186 A CB -0.538 18.640 19.000 0.297 0.000 0.801 186 A HN -0.471 8.136 8.150 0.477 -0.170 0.455 187 N N -5.350 113.380 118.700 0.050 0.000 2.463 187 N HA -0.094 nan 4.740 nan 0.000 0.181 187 N C 0.073 175.538 175.510 -0.076 0.000 1.078 187 N CA 1.073 54.065 53.050 -0.097 0.000 0.902 187 N CB -0.243 38.003 38.487 -0.402 0.000 0.970 187 N HN -0.238 8.088 8.380 -0.020 0.042 0.451 188 V N -3.469 116.419 119.914 -0.044 0.000 3.431 188 V HA 0.169 nan 4.120 nan 0.000 0.255 188 V C -0.457 175.652 176.094 0.026 0.000 1.403 188 V CA 1.056 63.345 62.300 -0.018 0.000 1.101 188 V CB 1.678 33.481 31.823 -0.032 0.000 0.891 188 V HN -0.487 7.687 8.190 -0.027 0.000 0.446 189 L N -1.413 119.845 121.223 0.059 0.000 2.346 189 L HA 0.365 nan 4.340 nan 0.000 0.276 189 L C 0.323 177.255 176.870 0.103 0.000 1.006 189 L CA -1.019 53.867 54.840 0.078 0.000 0.817 189 L CB 1.895 44.011 42.059 0.094 0.000 1.272 189 L HN 0.135 8.407 8.230 0.070 0.000 0.421 190 E N 3.851 124.103 120.200 0.087 0.000 2.077 190 E HA -0.322 nan 4.350 nan 0.000 0.193 190 E C 1.922 178.622 176.600 0.166 0.000 0.989 190 E CA 3.544 60.005 56.400 0.100 0.000 0.800 190 E CB -0.563 29.166 29.700 0.047 0.000 0.746 190 E HN 0.610 9.008 8.360 0.063 0.000 0.452 191 V N -1.402 118.606 119.914 0.157 0.000 2.332 191 V HA -0.349 nan 4.120 nan 0.000 0.248 191 V C 2.331 178.618 176.094 0.323 0.000 1.055 191 V CA 4.830 67.280 62.300 0.250 0.000 1.038 191 V CB -1.009 30.916 31.823 0.169 0.000 0.651 191 V HN 0.230 8.484 8.190 0.106 0.000 0.450 192 G N -1.605 107.334 108.800 0.232 0.000 2.459 192 G HA2 -0.426 nan 3.960 nan 0.000 0.217 192 G HA3 -0.426 nan 3.960 nan 0.000 0.217 192 G C 0.881 175.948 174.900 0.279 0.000 1.183 192 G CA 2.181 47.425 45.100 0.240 0.000 0.776 192 G HN -0.016 8.280 8.290 0.180 0.102 0.552 193 E N 2.837 123.179 120.200 0.238 0.000 2.051 193 E HA -0.331 nan 4.350 nan 0.000 0.192 193 E C 1.807 178.543 176.600 0.227 0.000 0.991 193 E CA 2.638 59.157 56.400 0.199 0.000 0.799 193 E CB -0.002 29.798 29.700 0.166 0.000 0.748 193 E HN -0.421 8.067 8.360 0.214 0.000 0.449 194 F N 1.454 121.481 119.950 0.128 0.000 2.084 194 F HA -0.340 nan 4.527 nan 0.000 0.296 194 F C 1.188 177.066 175.800 0.129 0.000 1.111 194 F CA 3.347 61.413 58.000 0.110 0.000 1.224 194 F CB 0.266 39.335 39.000 0.116 0.000 0.991 194 F HN -0.039 8.511 8.300 0.417 0.000 0.471 195 W N -0.702 120.621 121.300 0.040 0.000 2.302 195 W HA -0.581 nan 4.660 nan 0.000 0.320 195 W C 1.670 178.125 176.519 -0.105 0.000 1.241 195 W CA 4.152 61.440 57.345 -0.096 0.000 1.264 195 W CB -0.030 29.422 29.460 -0.014 0.000 1.154 195 W HN 0.438 8.846 8.180 0.557 0.106 0.483 196 R N -1.033 119.609 120.500 0.237 0.000 2.083 196 R HA -0.524 nan 4.340 nan 0.000 0.237 196 R C 1.799 178.066 176.300 -0.054 0.000 1.137 196 R CA 4.084 60.231 56.100 0.078 0.000 0.951 196 R CB 0.011 30.268 30.300 -0.071 0.000 0.851 196 R HN 0.102 8.559 8.270 0.311 0.000 0.434 197 K N -3.362 116.992 120.400 -0.078 0.000 2.217 197 K HA -0.151 nan 4.320 nan 0.000 0.202 197 K C 2.463 178.968 176.600 -0.158 0.000 1.051 197 K CA 3.032 59.265 56.287 -0.091 0.000 0.952 197 K CB -0.624 31.844 32.500 -0.055 0.000 0.736 197 K HN -0.204 8.023 8.250 -0.038 0.000 0.453 198 T N 3.378 117.744 114.554 -0.314 0.000 2.821 198 T HA -0.165 nan 4.350 nan 0.000 0.267 198 T C 2.126 176.668 174.700 -0.263 0.000 1.046 198 T CA 4.826 66.703 62.100 -0.372 0.000 1.139 198 T CB -0.427 68.064 68.868 -0.629 0.000 0.871 198 T HN -0.094 7.914 8.240 -0.386 0.000 0.454 199 V N 1.886 121.652 119.914 -0.246 0.000 2.453 199 V HA -0.349 nan 4.120 nan 0.000 0.247 199 V C 1.691 177.846 176.094 0.103 0.000 1.048 199 V CA 4.318 66.562 62.300 -0.093 0.000 1.049 199 V CB -0.738 31.024 31.823 -0.100 0.000 0.672 199 V HN 0.040 8.057 8.190 -0.289 0.000 0.457 200 E N -0.373 119.898 120.200 0.117 0.000 2.072 200 E HA -0.364 nan 4.350 nan 0.000 0.191 200 E C 1.785 178.406 176.600 0.035 0.000 0.985 200 E CA 3.080 59.560 56.400 0.133 0.000 0.801 200 E CB -0.320 29.458 29.700 0.129 0.000 0.750 200 E HN -0.079 8.328 8.360 0.079 0.000 0.452 201 E N -0.712 119.478 120.200 -0.017 0.000 2.077 201 E HA -0.275 nan 4.350 nan 0.000 0.193 201 E C 2.797 179.374 176.600 -0.039 0.000 0.989 201 E CA 2.920 59.296 56.400 -0.040 0.000 0.800 201 E CB 0.169 29.830 29.700 -0.066 0.000 0.746 201 E HN -0.359 7.976 8.360 -0.041 0.000 0.452 202 V N -0.399 119.501 119.914 -0.023 0.000 2.427 202 V HA -0.307 nan 4.120 nan 0.000 0.248 202 V C 2.114 178.187 176.094 -0.035 0.000 1.051 202 V CA 3.845 66.157 62.300 0.021 0.000 1.048 202 V CB -0.724 31.137 31.823 0.064 0.000 0.666 202 V HN 0.053 8.222 8.190 -0.036 0.000 0.456 203 G N -2.484 106.255 108.800 -0.102 0.000 2.485 203 G HA2 -0.361 nan 3.960 nan 0.000 0.221 203 G HA3 -0.361 nan 3.960 nan 0.000 0.221 203 G C 1.117 175.853 174.900 -0.273 0.000 1.115 203 G CA 2.076 46.927 45.100 -0.415 0.000 0.751 203 G HN 0.565 8.670 8.290 0.033 0.205 0.567 204 R N 0.840 121.253 120.500 -0.146 0.000 2.120 204 R HA -0.261 nan 4.340 nan 0.000 0.234 204 R C 2.063 178.237 176.300 -0.210 0.000 1.123 204 R CA 2.032 58.050 56.100 -0.138 0.000 0.975 204 R CB -0.165 30.076 30.300 -0.097 0.000 0.866 204 R HN -0.631 7.533 8.270 -0.101 0.045 0.446 205 G N -3.424 105.199 108.800 -0.296 0.000 2.848 205 G HA2 -0.082 nan 3.960 nan 0.000 0.208 205 G HA3 -0.082 nan 3.960 nan 0.000 0.208 205 G C -1.160 173.206 174.900 -0.890 0.000 1.152 205 G CA 0.426 45.188 45.100 -0.563 0.000 0.789 205 G HN -0.245 7.906 8.290 -0.203 0.016 0.531 206 Y N -1.209 118.898 120.300 -0.321 0.000 2.511 206 Y HA 0.346 nan 4.550 nan 0.000 0.356 206 Y C -1.879 173.883 175.900 -0.230 0.000 1.002 206 Y CA -3.526 54.396 58.100 -0.296 0.000 1.127 206 Y CB -0.244 37.916 38.460 -0.500 0.000 1.137 206 Y HN -0.267 7.644 8.280 -0.291 0.194 0.652 207 P HA -0.189 nan 4.420 nan 0.000 0.222 207 P C -0.731 176.543 177.300 -0.043 0.000 1.147 207 P CA 1.974 65.028 63.100 -0.077 0.000 0.790 207 P CB -0.350 31.301 31.700 -0.083 0.000 0.780 208 D N -3.449 116.936 120.400 -0.024 0.000 2.336 208 D HA -0.081 nan 4.640 nan 0.000 0.229 208 D C -0.688 175.612 176.300 -0.000 0.000 1.061 208 D CA -0.392 53.603 54.000 -0.008 0.000 0.875 208 D CB -0.223 40.580 40.800 0.006 0.000 0.904 208 D HN 0.293 8.595 8.370 -0.026 0.053 0.525 209 V N 0.455 120.377 119.914 0.013 0.000 2.638 209 V HA 0.119 nan 4.120 nan 0.000 0.306 209 V C -1.225 174.879 176.094 0.016 0.000 1.052 209 V CA -1.035 61.286 62.300 0.035 0.000 0.885 209 V CB 2.454 34.397 31.823 0.201 0.000 0.999 209 V HN -0.575 7.533 8.190 0.004 0.084 0.424 210 A N 7.521 130.281 122.820 -0.100 0.000 2.316 210 A HA 0.406 nan 4.320 nan 0.000 0.284 210 A C -2.137 175.477 177.584 0.050 0.000 1.115 210 A CA -0.817 51.168 52.037 -0.086 0.000 0.812 210 A CB 1.523 20.360 19.000 -0.272 0.000 1.064 210 A HN 0.423 8.431 8.150 -0.236 0.000 0.489 211 L N 1.253 122.517 121.223 0.069 0.000 2.410 211 L HA 0.655 nan 4.340 nan 0.000 0.270 211 L C -1.279 175.557 176.870 -0.057 0.000 0.983 211 L CA -0.735 54.127 54.840 0.037 0.000 0.822 211 L CB 3.465 45.589 42.059 0.108 0.000 1.285 211 L HN 0.046 8.304 8.230 0.047 0.000 0.409 212 E N 5.019 125.133 120.200 -0.143 0.000 2.445 212 E HA 0.419 nan 4.350 nan 0.000 0.273 212 E C -2.073 174.340 176.600 -0.311 0.000 0.961 212 E CA -1.634 54.692 56.400 -0.124 0.000 0.807 212 E CB 3.368 33.078 29.700 0.016 0.000 1.362 212 E HN 0.544 8.823 8.360 -0.134 0.000 0.453 213 H N -2.290 116.782 119.070 0.002 0.000 2.768 213 H HA 0.656 nan 4.556 nan 0.000 0.371 213 H C -0.790 174.459 175.328 -0.132 0.000 1.151 213 H CA -0.573 55.449 56.048 -0.044 0.000 1.165 213 H CB 2.532 32.261 29.762 -0.054 0.000 1.722 213 H HN 0.113 8.469 8.280 0.127 0.000 0.543 214 Q N 0.017 119.795 119.800 -0.037 0.000 2.359 214 Q HA 0.287 nan 4.340 nan 0.000 0.274 214 Q C -1.570 174.331 176.000 -0.164 0.000 1.074 214 Q CA -1.605 54.127 55.803 -0.118 0.000 0.810 214 Q CB 4.512 33.264 28.738 0.023 0.000 1.342 214 Q HN 0.545 8.830 8.270 0.024 0.000 0.427 215 Y N 0.216 120.542 120.300 0.043 0.000 2.304 215 Y HA 0.072 nan 4.550 nan 0.000 0.327 215 Y C 0.712 176.548 175.900 -0.107 0.000 1.209 215 Y CA -0.009 58.080 58.100 -0.020 0.000 1.299 215 Y CB 0.018 38.467 38.460 -0.019 0.000 1.249 215 Y HN 0.214 8.390 8.280 -0.173 0.000 0.519 216 V N 3.363 123.240 119.914 -0.061 0.000 2.332 216 V HA -0.449 nan 4.120 nan 0.000 0.248 216 V C 0.328 176.286 176.094 -0.228 0.000 1.055 216 V CA 3.539 65.662 62.300 -0.296 0.000 1.038 216 V CB -0.245 31.060 31.823 -0.864 0.000 0.651 216 V HN 0.089 8.260 8.190 -0.031 0.000 0.450 217 D N -1.339 118.957 120.400 -0.174 0.000 2.144 217 D HA -0.297 nan 4.640 nan 0.000 0.200 217 D C 1.597 177.832 176.300 -0.108 0.000 0.978 217 D CA 3.346 57.264 54.000 -0.137 0.000 0.833 217 D CB -1.394 39.337 40.800 -0.115 0.000 0.961 217 D HN 0.195 8.473 8.370 -0.154 0.000 0.470 218 A N -0.613 122.169 122.820 -0.063 0.000 1.968 218 A HA -0.156 nan 4.320 nan 0.000 0.217 218 A C 2.058 179.512 177.584 -0.215 0.000 1.169 218 A CA 2.542 54.495 52.037 -0.139 0.000 0.638 218 A CB -0.692 18.300 19.000 -0.014 0.000 0.812 218 A HN -0.732 7.424 8.150 0.010 0.000 0.446 219 M N -0.536 119.024 119.600 -0.066 0.000 2.175 219 M HA -0.337 nan 4.480 nan 0.000 0.264 219 M C 1.690 177.945 176.300 -0.075 0.000 1.063 219 M CA 1.448 56.736 55.300 -0.019 0.000 1.119 219 M CB -0.541 32.003 32.600 -0.094 0.000 1.377 219 M HN 0.096 8.267 8.290 -0.053 0.088 0.415 220 A N -0.731 122.022 122.820 -0.112 0.000 1.908 220 A HA -0.352 nan 4.320 nan 0.000 0.218 220 A C 2.162 179.711 177.584 -0.059 0.000 1.181 220 A CA 3.058 55.043 52.037 -0.087 0.000 0.627 220 A CB -0.876 18.064 19.000 -0.100 0.000 0.818 220 A HN 0.219 8.289 8.150 -0.134 0.000 0.445 221 M N -2.862 116.676 119.600 -0.105 0.000 2.117 221 M HA -0.489 nan 4.480 nan 0.000 0.262 221 M C 2.429 178.708 176.300 -0.035 0.000 1.065 221 M CA 4.076 59.313 55.300 -0.106 0.000 1.114 221 M CB -0.048 32.439 32.600 -0.188 0.000 1.361 221 M HN -0.767 7.439 8.290 -0.140 0.000 0.408 222 H N -1.370 117.745 119.070 0.075 0.000 2.428 222 H HA -0.120 nan 4.556 nan 0.000 0.296 222 H C 2.825 178.270 175.328 0.195 0.000 1.062 222 H CA 3.170 59.316 56.048 0.164 0.000 1.350 222 H CB -0.172 29.792 29.762 0.336 0.000 1.403 222 H HN -0.246 7.852 8.280 -0.170 0.080 0.533 223 L N -2.192 119.169 121.223 0.230 0.000 2.362 223 L HA -0.217 nan 4.340 nan 0.000 0.219 223 L C 0.928 177.863 176.870 0.108 0.000 1.134 223 L CA 2.748 57.680 54.840 0.153 0.000 0.807 223 L CB -0.300 41.774 42.059 0.024 0.000 0.927 223 L HN -0.094 8.220 8.230 0.140 0.000 0.447 224 V N -2.113 117.852 119.914 0.084 0.000 2.795 224 V HA -0.145 nan 4.120 nan 0.000 0.243 224 V C 1.120 177.253 176.094 0.064 0.000 1.069 224 V CA 2.189 64.522 62.300 0.055 0.000 1.089 224 V CB 0.406 32.246 31.823 0.028 0.000 0.756 224 V HN -0.636 7.574 8.190 0.082 0.029 0.471 225 R N -0.623 119.929 120.500 0.088 0.000 2.100 225 R HA -0.062 nan 4.340 nan 0.000 0.220 225 R C 0.977 177.318 176.300 0.069 0.000 1.091 225 R CA 2.179 58.324 56.100 0.076 0.000 0.986 225 R CB 1.189 31.541 30.300 0.087 0.000 0.888 225 R HN -0.107 8.156 8.270 0.109 0.073 0.444 226 S N -3.618 112.140 115.700 0.096 0.000 2.539 226 S HA 0.533 nan 4.470 nan 0.000 0.185 226 S C -1.356 173.246 174.600 0.003 0.000 1.181 226 S CA -2.643 55.563 58.200 0.012 0.000 1.216 226 S CB 0.636 63.802 63.200 -0.056 0.000 1.476 226 S HN -0.102 8.201 8.310 0.173 0.110 0.395 227 P HA -0.122 nan 4.420 nan 0.000 0.226 227 P C 0.485 177.833 177.300 0.080 0.000 1.153 227 P CA 1.951 65.174 63.100 0.205 0.000 0.777 227 P CB -0.217 31.575 31.700 0.154 0.000 0.794 228 A N -1.463 121.333 122.820 -0.039 0.000 2.121 228 A HA -0.184 nan 4.320 nan 0.000 0.218 228 A C 1.011 178.478 177.584 -0.195 0.000 1.154 228 A CA 1.842 53.829 52.037 -0.084 0.000 0.679 228 A CB -0.932 18.022 19.000 -0.076 0.000 0.795 228 A HN 0.195 8.282 8.150 -0.035 0.043 0.458 229 R N -4.499 115.763 120.500 -0.397 0.000 2.328 229 R HA -0.240 nan 4.340 nan 0.000 0.207 229 R C 0.263 176.118 176.300 -0.742 0.000 1.056 229 R CA 1.534 57.250 56.100 -0.639 0.000 1.016 229 R CB 0.037 29.788 30.300 -0.915 0.000 0.872 229 R HN -0.561 7.331 8.270 -0.380 0.149 0.471 230 F N -3.048 116.845 119.950 -0.095 0.000 2.480 230 F HA 0.141 nan 4.527 nan 0.000 0.329 230 F C -0.878 174.886 175.800 -0.059 0.000 1.091 230 F CA -0.988 56.964 58.000 -0.079 0.000 0.972 230 F CB 1.564 40.529 39.000 -0.058 0.000 1.150 230 F HN -0.764 7.344 8.300 -0.202 0.071 0.467 231 D N 1.980 122.475 120.400 0.158 0.000 2.733 231 D HA 0.105 nan 4.640 nan 0.000 0.262 231 D C -1.024 175.332 176.300 0.094 0.000 1.497 231 D CA 0.473 54.536 54.000 0.106 0.000 1.101 231 D CB 1.304 42.178 40.800 0.124 0.000 1.014 231 D HN 0.053 8.536 8.370 0.187 0.000 0.319 232 V N -1.031 118.925 119.914 0.070 0.000 2.630 232 V HA 0.596 nan 4.120 nan 0.000 0.305 232 V C -0.984 175.095 176.094 -0.025 0.000 1.046 232 V CA -0.893 61.411 62.300 0.006 0.000 0.934 232 V CB 2.405 34.208 31.823 -0.032 0.000 1.003 232 V HN -0.450 7.794 8.190 0.091 0.000 0.451 233 V N 6.017 125.893 119.914 -0.064 0.000 2.444 233 V HA 0.685 nan 4.120 nan 0.000 0.294 233 V C -2.173 173.876 176.094 -0.076 0.000 1.022 233 V CA -1.066 61.172 62.300 -0.103 0.000 0.850 233 V CB 2.006 33.735 31.823 -0.156 0.000 0.992 233 V HN 0.651 8.809 8.190 -0.053 0.000 0.426 234 V N 8.874 128.759 119.914 -0.049 0.000 2.680 234 V HA 0.906 nan 4.120 nan 0.000 0.309 234 V C -2.688 173.480 176.094 0.123 0.000 1.052 234 V CA -2.075 60.243 62.300 0.030 0.000 0.908 234 V CB 3.847 35.663 31.823 -0.011 0.000 1.001 234 V HN 0.617 8.773 8.190 -0.056 0.000 0.431 235 T N 7.571 122.193 114.554 0.112 0.000 2.711 235 T HA 0.614 nan 4.350 nan 0.000 0.302 235 T C -1.219 173.289 174.700 -0.320 0.000 1.373 235 T CA -1.064 60.952 62.100 -0.141 0.000 1.000 235 T CB 3.415 72.222 68.868 -0.101 0.000 1.483 235 T HN 0.114 8.419 8.240 0.108 0.000 0.499 236 G N -0.347 107.927 108.800 -0.877 0.000 2.631 236 G HA2 0.070 nan 3.960 nan 0.000 0.271 236 G HA3 0.070 nan 3.960 nan 0.000 0.271 236 G C -0.624 174.189 174.900 -0.145 0.000 1.302 236 G CA 0.343 45.125 45.100 -0.530 0.000 1.002 236 G HN 0.286 7.888 8.290 -1.146 0.000 0.519 237 N N 1.048 119.740 118.700 -0.013 0.000 2.092 237 N HA -0.187 nan 4.740 nan 0.000 0.189 237 N C 2.186 177.582 175.510 -0.190 0.000 1.040 237 N CA 2.877 55.893 53.050 -0.055 0.000 0.845 237 N CB 0.105 38.559 38.487 -0.055 0.000 1.017 237 N HN 0.105 8.584 8.380 0.165 0.000 0.426 238 I N -1.216 119.115 120.570 -0.397 0.000 2.315 238 I HA -0.320 nan 4.170 nan 0.000 0.248 238 I C 1.178 177.331 176.117 0.060 0.000 1.117 238 I CA 3.104 64.262 61.300 -0.236 0.000 1.404 238 I CB -0.060 37.742 38.000 -0.330 0.000 1.071 238 I HN 0.086 8.000 8.210 -0.494 0.000 0.419 239 F N -2.056 117.817 119.950 -0.128 0.000 2.234 239 F HA -0.155 nan 4.527 nan 0.000 0.299 239 F C 2.009 177.753 175.800 -0.093 0.000 1.087 239 F CA 1.152 59.084 58.000 -0.113 0.000 1.340 239 F CB -1.751 37.149 39.000 -0.167 0.000 1.031 239 F HN -0.208 7.937 8.300 -0.259 0.000 0.500 240 G N -0.376 108.474 108.800 0.082 0.000 2.422 240 G HA2 -0.392 nan 3.960 nan 0.000 0.218 240 G HA3 -0.392 nan 3.960 nan 0.000 0.218 240 G C 0.938 175.871 174.900 0.055 0.000 1.140 240 G CA 2.001 47.127 45.100 0.043 0.000 0.775 240 G HN 0.363 8.477 8.290 0.024 0.190 0.545 241 D N 2.529 122.978 120.400 0.082 0.000 2.097 241 D HA -0.133 nan 4.640 nan 0.000 0.197 241 D C 2.330 178.676 176.300 0.077 0.000 0.984 241 D CA 2.768 56.828 54.000 0.100 0.000 0.826 241 D CB -0.011 40.893 40.800 0.174 0.000 0.973 241 D HN -0.113 8.197 8.370 0.076 0.105 0.460 242 I N 0.222 120.842 120.570 0.084 0.000 2.179 242 I HA -0.502 nan 4.170 nan 0.000 0.242 242 I C 2.001 178.125 176.117 0.012 0.000 1.088 242 I CA 4.172 65.501 61.300 0.048 0.000 1.357 242 I CB 0.159 38.188 38.000 0.049 0.000 1.051 242 I HN 0.043 8.322 8.210 0.115 0.000 0.409 243 L N -2.070 119.154 121.223 0.002 0.000 2.240 243 L HA -0.332 nan 4.340 nan 0.000 0.211 243 L C 2.501 179.356 176.870 -0.025 0.000 1.106 243 L CA 2.978 57.799 54.840 -0.032 0.000 0.793 243 L CB -0.682 41.343 42.059 -0.058 0.000 0.927 243 L HN 0.433 8.569 8.230 0.026 0.109 0.446 244 S N 1.048 116.745 115.700 -0.005 0.000 2.371 244 S HA -0.259 nan 4.470 nan 0.000 0.224 244 S C 2.186 176.786 174.600 0.000 0.000 1.029 244 S CA 4.216 62.414 58.200 -0.004 0.000 0.978 244 S CB -0.477 62.727 63.200 0.006 0.000 0.833 244 S HN 0.341 8.552 8.310 0.010 0.105 0.466 245 D N 2.249 122.654 120.400 0.009 0.000 2.144 245 D HA -0.158 nan 4.640 nan 0.000 0.200 245 D C 2.756 179.057 176.300 0.001 0.000 0.978 245 D CA 3.042 57.047 54.000 0.008 0.000 0.833 245 D CB -0.289 40.520 40.800 0.015 0.000 0.961 245 D HN -0.527 7.853 8.370 0.016 0.000 0.470 246 L N -0.303 120.917 121.223 -0.006 0.000 1.989 246 L HA -0.340 nan 4.340 nan 0.000 0.211 246 L C 2.044 178.909 176.870 -0.008 0.000 1.071 246 L CA 3.236 58.069 54.840 -0.011 0.000 0.749 246 L CB -0.305 41.739 42.059 -0.024 0.000 0.890 246 L HN 0.123 8.348 8.230 -0.007 0.000 0.431 247 A N -2.569 120.242 122.820 -0.014 0.000 1.972 247 A HA -0.302 nan 4.320 nan 0.000 0.219 247 A C 2.353 179.934 177.584 -0.005 0.000 1.169 247 A CA 3.119 55.150 52.037 -0.010 0.000 0.635 247 A CB -0.719 18.269 19.000 -0.021 0.000 0.810 247 A HN -0.013 8.124 8.150 -0.022 0.000 0.446 248 S N -2.328 113.370 115.700 -0.003 0.000 2.419 248 S HA -0.243 nan 4.470 nan 0.000 0.233 248 S C 1.586 176.189 174.600 0.007 0.000 1.016 248 S CA 3.386 61.588 58.200 0.003 0.000 0.974 248 S CB 0.048 63.252 63.200 0.007 0.000 0.786 248 S HN -0.083 8.110 8.310 -0.003 0.115 0.492 249 V N -5.260 114.658 119.914 0.006 0.000 3.406 249 V HA 0.193 nan 4.120 nan 0.000 0.263 249 V C 2.115 178.214 176.094 0.008 0.000 1.172 249 V CA 1.179 63.484 62.300 0.009 0.000 1.140 249 V CB -0.607 31.221 31.823 0.007 0.000 0.784 249 V HN -0.706 7.452 8.190 0.004 0.035 0.467 250 L N 1.372 122.598 121.223 0.005 0.000 2.046 250 L HA 0.016 nan 4.340 nan 0.000 0.208 250 L C -0.851 176.020 176.870 0.002 0.000 1.077 250 L CA 3.569 58.412 54.840 0.005 0.000 0.747 250 L CB -3.329 38.733 42.059 0.006 0.000 0.896 250 L HN -0.167 7.901 8.230 0.003 0.164 0.432 251 P HA -0.031 nan 4.420 nan 0.000 0.226 251 P C -0.325 176.987 177.300 0.020 0.000 1.153 251 P CA 1.225 64.326 63.100 0.002 0.000 0.777 251 P CB -0.296 31.401 31.700 -0.006 0.000 0.794 252 G N -2.450 106.361 108.800 0.018 0.000 2.273 252 G HA2 -0.396 nan 3.960 nan 0.000 0.280 252 G HA3 -0.396 nan 3.960 nan 0.000 0.280 252 G C -0.436 174.480 174.900 0.025 0.000 1.047 252 G CA 0.445 45.557 45.100 0.020 0.000 0.869 252 G HN -0.399 7.719 8.290 0.013 0.180 0.502 253 S N -1.706 114.013 115.700 0.032 0.000 2.849 253 S HA 0.068 nan 4.470 nan 0.000 0.141 253 S C 0.134 174.762 174.600 0.046 0.000 1.109 253 S CA -0.259 57.963 58.200 0.037 0.000 1.106 253 S CB 0.222 63.450 63.200 0.046 0.000 1.637 253 S HN -0.381 7.948 8.310 0.031 0.000 0.457 254 L N 4.201 125.448 121.223 0.040 0.000 2.189 254 L HA -0.210 nan 4.340 nan 0.000 0.214 254 L C 1.372 178.287 176.870 0.075 0.000 1.097 254 L CA 1.905 56.775 54.840 0.049 0.000 0.764 254 L CB -0.106 41.978 42.059 0.041 0.000 0.900 254 L HN 0.432 8.681 8.230 0.032 0.000 0.436 255 G N -3.446 105.403 108.800 0.080 0.000 2.650 255 G HA2 -0.178 nan 3.960 nan 0.000 0.214 255 G HA3 -0.178 nan 3.960 nan 0.000 0.214 255 G C 0.547 175.540 174.900 0.156 0.000 1.136 255 G CA 0.928 46.109 45.100 0.135 0.000 0.789 255 G HN 0.081 8.357 8.290 0.054 0.046 0.536 256 L N -1.565 119.722 121.223 0.106 0.000 2.509 256 L HA -0.032 nan 4.340 nan 0.000 0.222 256 L C -0.297 176.647 176.870 0.124 0.000 1.123 256 L CA 0.070 54.982 54.840 0.119 0.000 0.856 256 L CB 0.039 42.189 42.059 0.151 0.000 0.985 256 L HN -0.575 7.644 8.230 0.088 0.064 0.456 257 L N -0.859 120.416 121.223 0.087 0.000 2.313 257 L HA 0.287 nan 4.340 nan 0.000 0.282 257 L C -1.751 175.133 176.870 0.023 0.000 1.092 257 L CA -2.094 52.781 54.840 0.057 0.000 0.831 257 L CB -0.194 41.886 42.059 0.036 0.000 1.159 257 L HN -1.046 7.176 8.230 0.086 0.060 0.442 258 P HA 0.715 nan 4.420 nan 0.000 0.281 258 P C -1.577 175.734 177.300 0.018 0.000 1.264 258 P CA -1.368 61.752 63.100 0.034 0.000 0.824 258 P CB 1.197 32.948 31.700 0.085 0.000 1.092 259 S N -0.832 114.874 115.700 0.010 0.000 2.588 259 S HA 0.322 nan 4.470 nan 0.000 0.275 259 S C -2.271 172.298 174.600 -0.052 0.000 1.130 259 S CA -1.298 56.885 58.200 -0.029 0.000 0.855 259 S CB 2.419 65.587 63.200 -0.053 0.000 1.116 259 S HN 0.307 8.633 8.310 0.027 0.000 0.472 260 A N 1.601 124.335 122.820 -0.143 0.000 2.515 260 A HA 0.744 nan 4.320 nan 0.000 0.298 260 A C -2.538 174.825 177.584 -0.368 0.000 1.059 260 A CA -0.579 51.249 52.037 -0.349 0.000 0.698 260 A CB 3.788 22.608 19.000 -0.300 0.000 1.289 260 A HN 0.644 8.716 8.150 -0.130 0.000 0.404 261 S N 0.105 115.515 115.700 -0.484 0.000 2.561 261 S HA 0.948 nan 4.470 nan 0.000 0.303 261 S C -1.981 172.355 174.600 -0.440 0.000 1.110 261 S CA -0.906 57.076 58.200 -0.363 0.000 1.034 261 S CB 1.729 64.757 63.200 -0.285 0.000 1.010 261 S HN 0.558 8.451 8.310 -0.696 0.000 0.482 262 L N 3.906 124.884 121.223 -0.409 0.000 2.341 262 L HA 0.694 nan 4.340 nan 0.000 0.267 262 L C -1.474 174.998 176.870 -0.664 0.000 1.009 262 L CA -1.525 53.050 54.840 -0.441 0.000 0.819 262 L CB 3.760 45.604 42.059 -0.357 0.000 1.323 262 L HN 0.622 8.631 8.230 -0.368 0.000 0.425 263 G N -0.951 107.457 108.800 -0.654 0.000 2.529 263 G HA2 0.196 nan 3.960 nan 0.000 0.238 263 G HA3 0.196 nan 3.960 nan 0.000 0.238 263 G C -0.755 173.953 174.900 -0.319 0.000 1.207 263 G CA 1.021 45.588 45.100 -0.888 0.000 0.928 263 G HN -0.306 7.727 8.290 -0.427 0.000 0.495 264 R N 1.300 121.774 120.500 -0.043 0.000 2.080 264 R HA 0.116 nan 4.340 nan 0.000 0.222 264 R C 1.362 177.664 176.300 0.004 0.000 1.107 264 R CA 1.483 57.623 56.100 0.066 0.000 0.980 264 R CB 0.793 31.169 30.300 0.126 0.000 0.879 264 R HN 0.036 8.297 8.270 -0.013 0.000 0.439 265 G N -2.026 106.759 108.800 -0.025 0.000 2.509 265 G HA2 0.146 nan 3.960 nan 0.000 0.269 265 G HA3 0.146 nan 3.960 nan 0.000 0.269 265 G C -0.740 174.131 174.900 -0.049 0.000 1.416 265 G CA -0.681 44.403 45.100 -0.026 0.000 1.052 265 G HN -0.399 7.871 8.290 -0.034 0.000 0.542 266 T N 2.479 117.010 114.554 -0.038 0.000 2.829 266 T HA 0.036 nan 4.350 nan 0.000 0.293 266 T C -1.015 173.636 174.700 -0.082 0.000 0.970 266 T CA -0.399 61.681 62.100 -0.034 0.000 1.168 266 T CB -0.718 68.142 68.868 -0.014 0.000 0.911 266 T HN -0.550 7.949 8.240 -0.026 -0.274 0.535 267 P HA 0.280 nan 4.420 nan 0.000 0.272 267 P C -2.030 175.077 177.300 -0.320 0.000 1.223 267 P CA -0.483 62.482 63.100 -0.226 0.000 0.784 267 P CB 0.828 32.455 31.700 -0.122 0.000 0.923 268 V N 0.184 119.717 119.914 -0.635 0.000 2.540 268 V HA 0.638 nan 4.120 nan 0.000 0.302 268 V C -1.237 174.316 176.094 -0.901 0.000 1.035 268 V CA -0.660 61.327 62.300 -0.520 0.000 0.873 268 V CB 2.357 33.975 31.823 -0.342 0.000 0.992 268 V HN 0.143 7.919 8.190 -0.690 0.000 0.428 269 F N 6.258 126.163 119.950 -0.076 0.000 2.449 269 F HA 0.682 nan 4.527 nan 0.000 0.342 269 F C -1.880 173.888 175.800 -0.052 0.000 1.127 269 F CA -1.573 56.395 58.000 -0.053 0.000 0.975 269 F CB 2.424 41.410 39.000 -0.023 0.000 1.146 269 F HN 0.640 8.978 8.300 0.063 0.000 0.444 270 E N 0.063 120.283 120.200 0.033 0.000 2.413 270 E HA 0.634 nan 4.350 nan 0.000 0.277 270 E C -2.945 173.624 176.600 -0.052 0.000 0.958 270 E CA -3.491 52.903 56.400 -0.010 0.000 0.779 270 E CB 2.099 31.772 29.700 -0.045 0.000 1.278 270 E HN 0.524 8.890 8.360 0.010 0.000 0.456 271 P HA 0.072 nan 4.420 nan 0.000 0.274 271 P C -0.125 177.028 177.300 -0.244 0.000 1.231 271 P CA -0.267 62.656 63.100 -0.295 0.000 0.790 271 P CB 0.638 31.916 31.700 -0.702 0.000 0.951 272 V N -1.086 118.727 119.914 -0.169 0.000 2.667 272 V HA -0.182 nan 4.120 nan 0.000 0.252 272 V C 0.525 176.604 176.094 -0.025 0.000 1.065 272 V CA 1.978 64.237 62.300 -0.069 0.000 1.083 272 V CB -0.468 31.345 31.823 -0.016 0.000 0.692 272 V HN 0.493 8.597 8.190 -0.144 0.000 0.468 273 H N -0.611 118.476 119.070 0.028 0.000 2.690 273 H HA 0.031 nan 4.556 nan 0.000 0.365 273 H C 0.241 175.588 175.328 0.031 0.000 1.142 273 H CA -1.534 54.529 56.048 0.026 0.000 1.417 273 H CB -0.037 29.738 29.762 0.023 0.000 1.446 273 H HN -0.408 7.676 8.280 -0.281 0.028 0.599 274 G N -0.067 108.884 108.800 0.252 0.000 2.486 274 G HA2 -0.077 nan 3.960 nan 0.000 0.272 274 G HA3 -0.077 nan 3.960 nan 0.000 0.272 274 G C -0.390 174.628 174.900 0.197 0.000 1.426 274 G CA -0.588 44.618 45.100 0.177 0.000 1.058 274 G HN 0.200 8.608 8.290 0.197 0.000 0.531 275 S N -0.812 114.966 115.700 0.129 0.000 2.527 275 S HA -0.219 nan 4.470 nan 0.000 0.222 275 S C 0.829 175.467 174.600 0.063 0.000 0.985 275 S CA 1.347 59.615 58.200 0.114 0.000 0.921 275 S CB 0.341 63.618 63.200 0.128 0.000 0.772 275 S HN 0.376 8.754 8.310 0.113 0.000 0.529 276 A N 1.372 124.211 122.820 0.032 0.000 2.311 276 A HA -0.265 nan 4.320 nan 0.000 0.284 276 A C -1.413 176.176 177.584 0.009 0.000 1.409 276 A CA 0.245 52.281 52.037 -0.002 0.000 0.764 276 A CB -1.908 17.055 19.000 -0.062 0.000 1.095 276 A HN 0.298 8.431 8.150 0.045 0.043 0.369 277 P HA -0.281 nan 4.420 nan 0.000 0.217 277 P C 0.510 177.819 177.300 0.015 0.000 1.151 277 P CA 2.441 65.564 63.100 0.037 0.000 0.849 277 P CB -0.610 31.114 31.700 0.041 0.000 0.787 278 D N -4.403 115.999 120.400 0.002 0.000 2.271 278 D HA -0.278 nan 4.640 nan 0.000 0.207 278 D C 0.734 177.030 176.300 -0.006 0.000 0.983 278 D CA 2.312 56.308 54.000 -0.005 0.000 0.878 278 D CB -0.972 39.822 40.800 -0.010 0.000 0.920 278 D HN 0.334 8.686 8.370 0.003 0.020 0.479 279 I N -9.360 111.206 120.570 -0.007 0.000 3.947 279 I HA 0.402 nan 4.170 nan 0.000 0.327 279 I C -0.929 175.187 176.117 -0.001 0.000 1.519 279 I CA -1.949 59.346 61.300 -0.009 0.000 1.122 279 I CB 0.178 38.165 38.000 -0.022 0.000 1.146 279 I HN -0.567 7.593 8.210 -0.007 0.046 0.442 280 A N 1.000 123.826 122.820 0.010 0.000 2.451 280 A HA -0.106 nan 4.320 nan 0.000 0.266 280 A C 0.303 177.900 177.584 0.023 0.000 1.119 280 A CA 0.839 52.889 52.037 0.023 0.000 0.786 280 A CB -0.891 18.133 19.000 0.040 0.000 1.061 280 A HN -0.070 7.976 8.150 0.011 0.110 0.503 281 G N 3.855 112.670 108.800 0.024 0.000 2.194 281 G HA2 -0.322 nan 3.960 nan 0.000 0.236 281 G HA3 -0.322 nan 3.960 nan 0.000 0.236 281 G C 0.344 175.255 174.900 0.018 0.000 0.987 281 G CA 0.288 45.402 45.100 0.023 0.000 0.635 281 G HN 0.218 9.011 8.290 0.025 -0.488 0.520 282 K N 0.409 120.817 120.400 0.013 0.000 2.361 282 K HA 0.025 nan 4.320 nan 0.000 0.196 282 K C 0.883 177.490 176.600 0.012 0.000 1.039 282 K CA -0.234 56.059 56.287 0.010 0.000 1.001 282 K CB 0.594 33.096 32.500 0.004 0.000 0.795 282 K HN -0.612 7.570 8.250 0.011 0.075 0.495 283 G N -0.601 108.208 108.800 0.015 0.000 2.198 283 G HA2 -0.342 nan 3.960 nan 0.000 0.257 283 G HA3 -0.342 nan 3.960 nan 0.000 0.257 283 G C -0.160 174.751 174.900 0.018 0.000 1.042 283 G CA 0.835 45.947 45.100 0.021 0.000 0.791 283 G HN -0.197 8.273 8.290 0.015 -0.171 0.502 284 I N -6.443 114.130 120.570 0.005 0.000 4.323 284 I HA 0.241 nan 4.170 nan 0.000 0.328 284 I C -1.578 174.523 176.117 -0.026 0.000 1.310 284 I CA -0.875 60.421 61.300 -0.006 0.000 1.186 284 I CB 0.680 38.673 38.000 -0.012 0.000 1.130 284 I HN -0.416 7.795 8.210 0.001 0.000 0.411 285 A N 0.845 123.648 122.820 -0.029 0.000 2.584 285 A HA -0.204 nan 4.320 nan 0.000 0.239 285 A C -0.699 176.849 177.584 -0.060 0.000 1.043 285 A CA 0.632 52.634 52.037 -0.058 0.000 0.756 285 A CB 0.072 19.044 19.000 -0.047 0.000 0.963 285 A HN -0.486 7.655 8.150 -0.015 0.000 0.511 286 N N 3.583 122.220 118.700 -0.104 0.000 2.430 286 N HA 0.169 nan 4.740 nan 0.000 0.265 286 N C -0.743 174.739 175.510 -0.047 0.000 1.100 286 N CA -3.089 49.878 53.050 -0.138 0.000 0.961 286 N CB 1.417 39.793 38.487 -0.186 0.000 1.075 286 N HN 0.515 8.817 8.380 -0.129 0.000 0.478 287 P HA 0.176 nan 4.420 nan 0.000 0.249 287 P C 0.485 177.862 177.300 0.127 0.000 1.229 287 P CA 0.961 64.128 63.100 0.113 0.000 0.788 287 P CB 0.256 32.062 31.700 0.177 0.000 1.072 288 T N 2.253 116.820 114.554 0.022 0.000 2.653 288 T HA -0.319 nan 4.350 nan 0.000 0.268 288 T C 1.628 176.399 174.700 0.120 0.000 1.035 288 T CA 5.190 67.342 62.100 0.088 0.000 1.154 288 T CB -0.585 68.246 68.868 -0.063 0.000 0.862 288 T HN 0.180 8.268 8.240 -0.163 0.054 0.441 289 A N -0.003 122.886 122.820 0.116 0.000 1.902 289 A HA -0.295 nan 4.320 nan 0.000 0.217 289 A C 1.594 179.211 177.584 0.056 0.000 1.181 289 A CA 3.197 55.282 52.037 0.079 0.000 0.623 289 A CB -0.966 18.042 19.000 0.014 0.000 0.818 289 A HN 0.083 8.310 8.150 0.127 0.000 0.443 290 A N -1.103 121.766 122.820 0.082 0.000 1.930 290 A HA -0.228 nan 4.320 nan 0.000 0.217 290 A C 2.246 179.876 177.584 0.076 0.000 1.175 290 A CA 2.752 54.830 52.037 0.069 0.000 0.627 290 A CB -0.856 18.201 19.000 0.095 0.000 0.815 290 A HN -0.573 7.658 8.150 0.135 0.000 0.443 291 I N -0.996 119.632 120.570 0.096 0.000 2.179 291 I HA -0.565 nan 4.170 nan 0.000 0.242 291 I C 1.827 177.992 176.117 0.080 0.000 1.088 291 I CA 4.447 65.797 61.300 0.083 0.000 1.357 291 I CB -0.053 38.013 38.000 0.110 0.000 1.051 291 I HN -0.206 8.076 8.210 0.120 0.000 0.409 292 L N -1.360 119.926 121.223 0.104 0.000 2.191 292 L HA -0.455 nan 4.340 nan 0.000 0.212 292 L C 2.362 179.296 176.870 0.108 0.000 1.103 292 L CA 3.214 58.125 54.840 0.118 0.000 0.769 292 L CB -0.745 41.411 42.059 0.162 0.000 0.908 292 L HN 0.295 8.595 8.230 0.116 0.000 0.438 293 S N 0.094 115.853 115.700 0.098 0.000 2.383 293 S HA -0.297 nan 4.470 nan 0.000 0.227 293 S C 1.830 176.483 174.600 0.087 0.000 1.026 293 S CA 3.801 62.079 58.200 0.129 0.000 0.981 293 S CB -0.684 62.589 63.200 0.121 0.000 0.818 293 S HN 0.127 8.382 8.310 0.085 0.106 0.472 294 A N 0.922 123.766 122.820 0.040 0.000 1.902 294 A HA -0.253 nan 4.320 nan 0.000 0.217 294 A C 1.560 179.118 177.584 -0.043 0.000 1.181 294 A CA 2.926 54.953 52.037 -0.015 0.000 0.623 294 A CB -0.933 18.066 19.000 -0.002 0.000 0.818 294 A HN -0.179 7.923 8.150 0.054 0.081 0.443 295 A N -1.922 120.900 122.820 0.004 0.000 1.930 295 A HA -0.270 nan 4.320 nan 0.000 0.217 295 A C 2.123 179.704 177.584 -0.006 0.000 1.175 295 A CA 3.025 55.068 52.037 0.009 0.000 0.627 295 A CB -0.764 18.266 19.000 0.050 0.000 0.815 295 A HN -0.046 8.044 8.150 0.034 0.081 0.443 296 M N -1.942 117.682 119.600 0.040 0.000 2.296 296 M HA -0.379 nan 4.480 nan 0.000 0.265 296 M C 2.038 178.247 176.300 -0.152 0.000 1.064 296 M CA 3.780 59.166 55.300 0.142 0.000 1.109 296 M CB -0.071 32.732 32.600 0.339 0.000 1.396 296 M HN -0.282 7.970 8.290 0.070 0.080 0.430 297 M N 1.350 120.587 119.600 -0.605 0.000 2.099 297 M HA -0.336 nan 4.480 nan 0.000 0.262 297 M C 1.937 177.940 176.300 -0.495 0.000 1.067 297 M CA 4.124 58.669 55.300 -1.258 0.000 1.124 297 M CB -0.133 31.899 32.600 -0.947 0.000 1.353 297 M HN -0.421 7.522 8.290 -0.353 0.135 0.410 298 L N -1.535 119.601 121.223 -0.144 0.000 2.012 298 L HA -0.512 nan 4.340 nan 0.000 0.210 298 L C 1.970 178.817 176.870 -0.037 0.000 1.073 298 L CA 3.261 58.139 54.840 0.064 0.000 0.748 298 L CB -0.627 41.453 42.059 0.034 0.000 0.891 298 L HN -0.171 7.970 8.230 -0.149 0.000 0.431 299 E N -0.951 119.170 120.200 -0.130 0.000 2.028 299 E HA -0.383 nan 4.350 nan 0.000 0.191 299 E C 2.772 179.170 176.600 -0.337 0.000 0.988 299 E CA 3.219 59.475 56.400 -0.240 0.000 0.799 299 E CB 0.082 29.588 29.700 -0.325 0.000 0.755 299 E HN -0.197 8.092 8.360 -0.119 0.000 0.447 300 H N -2.300 116.730 119.070 -0.067 0.000 2.520 300 H HA -0.022 nan 4.556 nan 0.000 0.279 300 H C 0.755 176.027 175.328 -0.093 0.000 0.990 300 H CA 2.077 58.122 56.048 -0.006 0.000 1.288 300 H CB 0.494 30.352 29.762 0.161 0.000 1.446 300 H HN 0.227 8.314 8.280 -0.133 0.114 0.538 301 A N -1.963 120.699 122.820 -0.263 0.000 1.997 301 A HA -0.010 nan 4.320 nan 0.000 0.212 301 A C 0.476 177.547 177.584 -0.854 0.000 1.178 301 A CA 1.929 53.612 52.037 -0.590 0.000 0.698 301 A CB 0.723 19.133 19.000 -0.983 0.000 0.842 301 A HN 0.140 7.929 8.150 -0.407 0.117 0.458 302 F N -4.521 115.403 119.950 -0.044 0.000 2.682 302 F HA 0.286 nan 4.527 nan 0.000 0.308 302 F C 0.525 176.306 175.800 -0.031 0.000 1.093 302 F CA -0.498 57.482 58.000 -0.032 0.000 1.244 302 F CB 0.551 39.522 39.000 -0.048 0.000 1.052 302 F HN -0.390 7.668 8.300 -0.403 0.000 0.573 303 G N -0.962 107.859 108.800 0.034 0.000 2.155 303 G HA2 -0.418 nan 3.960 nan 0.000 0.257 303 G HA3 -0.418 nan 3.960 nan 0.000 0.257 303 G C -0.022 174.891 174.900 0.020 0.000 0.983 303 G CA 0.730 45.837 45.100 0.011 0.000 0.676 303 G HN -0.480 7.781 8.290 -0.048 0.000 0.528 304 L N 2.048 123.298 121.223 0.046 0.000 2.583 304 L HA 0.188 nan 4.340 nan 0.000 0.239 304 L C 0.414 177.283 176.870 -0.003 0.000 1.347 304 L CA -1.752 53.107 54.840 0.031 0.000 1.246 304 L CB -2.326 39.766 42.059 0.055 0.000 1.496 304 L HN -0.155 8.073 8.230 0.086 0.053 0.413 305 V N 3.144 123.045 119.914 -0.023 0.000 2.287 305 V HA -0.553 nan 4.120 nan 0.000 0.248 305 V C 1.716 177.802 176.094 -0.013 0.000 1.053 305 V CA 4.760 67.038 62.300 -0.038 0.000 1.027 305 V CB -0.569 31.232 31.823 -0.037 0.000 0.646 305 V HN -0.074 8.038 8.190 -0.018 0.067 0.447 306 E N -0.048 120.151 120.200 -0.002 0.000 2.051 306 E HA -0.295 nan 4.350 nan 0.000 0.192 306 E C 2.358 178.961 176.600 0.006 0.000 0.991 306 E CA 3.338 59.741 56.400 0.005 0.000 0.799 306 E CB -0.181 29.523 29.700 0.006 0.000 0.748 306 E HN 0.055 8.414 8.360 -0.002 0.000 0.449 307 L N -1.446 119.779 121.223 0.004 0.000 2.012 307 L HA -0.357 nan 4.340 nan 0.000 0.210 307 L C 1.843 178.716 176.870 0.006 0.000 1.073 307 L CA 2.397 57.239 54.840 0.004 0.000 0.748 307 L CB -0.461 41.599 42.059 0.001 0.000 0.891 307 L HN -0.218 8.014 8.230 0.003 0.000 0.431 308 A N -1.177 121.645 122.820 0.002 0.000 1.917 308 A HA -0.411 nan 4.320 nan 0.000 0.219 308 A C 2.174 179.774 177.584 0.026 0.000 1.182 308 A CA 3.352 55.393 52.037 0.007 0.000 0.633 308 A CB -0.922 18.070 19.000 -0.013 0.000 0.819 308 A HN 0.347 8.496 8.150 -0.003 0.000 0.448 309 R N -2.461 118.053 120.500 0.024 0.000 2.075 309 R HA -0.284 nan 4.340 nan 0.000 0.232 309 R C 2.290 178.612 176.300 0.038 0.000 1.126 309 R CA 2.419 58.542 56.100 0.038 0.000 0.963 309 R CB -0.577 29.741 30.300 0.030 0.000 0.858 309 R HN 0.107 8.374 8.270 0.013 0.011 0.435 310 K N 0.717 121.132 120.400 0.024 0.000 2.026 310 K HA -0.254 nan 4.320 nan 0.000 0.208 310 K C 2.390 178.998 176.600 0.015 0.000 1.048 310 K CA 3.570 59.869 56.287 0.019 0.000 0.929 310 K CB -0.045 32.463 32.500 0.013 0.000 0.713 310 K HN -0.344 7.918 8.250 0.019 0.000 0.439 311 V N -0.576 119.347 119.914 0.014 0.000 2.287 311 V HA -0.479 nan 4.120 nan 0.000 0.248 311 V C 2.111 178.212 176.094 0.012 0.000 1.053 311 V CA 4.404 66.710 62.300 0.009 0.000 1.027 311 V CB -0.752 31.081 31.823 0.015 0.000 0.646 311 V HN 0.124 8.323 8.190 0.015 0.000 0.447 312 E N -1.052 119.177 120.200 0.048 0.000 2.058 312 E HA -0.458 nan 4.350 nan 0.000 0.194 312 E C 2.316 178.935 176.600 0.033 0.000 0.997 312 E CA 3.545 60.000 56.400 0.091 0.000 0.801 312 E CB -0.407 29.407 29.700 0.189 0.000 0.746 312 E HN -0.001 8.324 8.360 0.054 0.068 0.450 313 D N -0.266 120.152 120.400 0.030 0.000 2.133 313 D HA -0.316 nan 4.640 nan 0.000 0.195 313 D C 2.183 178.421 176.300 -0.104 0.000 0.997 313 D CA 3.420 57.414 54.000 -0.011 0.000 0.840 313 D CB -0.493 40.312 40.800 0.008 0.000 0.947 313 D HN 0.059 8.456 8.370 0.046 0.000 0.452 314 A N -0.620 122.143 122.820 -0.094 0.000 1.933 314 A HA -0.216 nan 4.320 nan 0.000 0.218 314 A C 2.499 179.930 177.584 -0.256 0.000 1.175 314 A CA 3.100 55.046 52.037 -0.152 0.000 0.628 314 A CB -0.509 18.458 19.000 -0.055 0.000 0.814 314 A HN -0.229 7.813 8.150 -0.045 0.082 0.444 315 V N -0.491 119.302 119.914 -0.202 0.000 2.270 315 V HA -0.482 nan 4.120 nan 0.000 0.245 315 V C 1.783 177.670 176.094 -0.346 0.000 1.043 315 V CA 4.268 66.440 62.300 -0.213 0.000 1.014 315 V CB -1.161 30.568 31.823 -0.156 0.000 0.645 315 V HN -0.203 7.892 8.190 -0.139 0.012 0.447 316 A N -0.971 121.548 122.820 -0.502 0.000 1.859 316 A HA -0.416 nan 4.320 nan 0.000 0.217 316 A C 2.061 179.485 177.584 -0.266 0.000 1.198 316 A CA 3.630 55.365 52.037 -0.504 0.000 0.629 316 A CB -0.813 18.061 19.000 -0.209 0.000 0.830 316 A HN 0.299 8.204 8.150 -0.409 0.000 0.446 317 K N -2.411 117.812 120.400 -0.296 0.000 2.063 317 K HA -0.348 nan 4.320 nan 0.000 0.208 317 K C 2.334 178.735 176.600 -0.332 0.000 1.048 317 K CA 2.764 58.834 56.287 -0.362 0.000 0.928 317 K CB -0.233 31.831 32.500 -0.726 0.000 0.713 317 K HN -0.181 7.888 8.250 -0.302 0.000 0.442 318 A N -0.219 122.379 122.820 -0.369 0.000 1.908 318 A HA -0.226 nan 4.320 nan 0.000 0.218 318 A C 2.322 179.953 177.584 0.078 0.000 1.181 318 A CA 3.042 54.932 52.037 -0.246 0.000 0.627 318 A CB -0.901 17.736 19.000 -0.605 0.000 0.818 318 A HN -0.112 7.774 8.150 -0.440 0.000 0.445 319 L N -2.805 118.521 121.223 0.173 0.000 2.191 319 L HA -0.347 nan 4.340 nan 0.000 0.212 319 L C 1.739 178.660 176.870 0.085 0.000 1.103 319 L CA 2.837 57.792 54.840 0.191 0.000 0.769 319 L CB -0.260 41.815 42.059 0.026 0.000 0.908 319 L HN -0.028 8.220 8.230 0.031 0.000 0.438 320 L N -3.576 117.665 121.223 0.029 0.000 2.127 320 L HA -0.184 nan 4.340 nan 0.000 0.203 320 L C 1.920 178.813 176.870 0.038 0.000 1.080 320 L CA 2.213 57.069 54.840 0.027 0.000 0.768 320 L CB -0.164 41.898 42.059 0.006 0.000 0.924 320 L HN -0.687 7.420 8.230 -0.016 0.114 0.444 321 E N -1.118 119.101 120.200 0.033 0.000 2.046 321 E HA -0.129 nan 4.350 nan 0.000 0.190 321 E C 0.300 176.940 176.600 0.066 0.000 0.982 321 E CA 1.641 58.071 56.400 0.050 0.000 0.800 321 E CB 1.243 30.984 29.700 0.068 0.000 0.756 321 E HN -0.067 8.216 8.360 0.004 0.079 0.449 322 T N -2.063 112.551 114.554 0.099 0.000 3.317 322 T HA 0.450 nan 4.350 nan 0.000 0.361 322 T C -2.468 172.347 174.700 0.192 0.000 1.499 322 T CA -2.909 59.265 62.100 0.125 0.000 1.529 322 T CB 0.192 69.129 68.868 0.114 0.000 0.997 322 T HN 0.001 8.309 8.240 0.113 0.000 0.624 323 P HA 0.258 nan 4.420 nan 0.000 0.265 323 P C -2.084 175.238 177.300 0.037 0.000 1.193 323 P CA -1.554 61.592 63.100 0.076 0.000 0.765 323 P CB -0.785 30.939 31.700 0.041 0.000 0.823 324 P HA 0.088 nan 4.420 nan 0.000 0.271 324 P C -0.595 176.670 177.300 -0.058 0.000 1.233 324 P CA -1.012 62.022 63.100 -0.108 0.000 0.789 324 P CB -0.889 30.644 31.700 -0.278 0.000 0.951 325 P HA -0.324 nan 4.420 nan 0.000 0.218 325 P C 1.121 178.399 177.300 -0.037 0.000 1.154 325 P CA 3.082 66.163 63.100 -0.030 0.000 0.872 325 P CB -0.093 31.590 31.700 -0.028 0.000 0.790 326 D N -3.520 116.846 120.400 -0.056 0.000 2.265 326 D HA -0.234 nan 4.640 nan 0.000 0.208 326 D C 0.596 176.877 176.300 -0.032 0.000 0.977 326 D CA 2.621 56.593 54.000 -0.046 0.000 0.871 326 D CB -0.463 40.302 40.800 -0.059 0.000 0.925 326 D HN 0.345 8.664 8.370 -0.077 0.004 0.485 327 L N -2.822 118.380 121.223 -0.035 0.000 3.017 327 L HA 0.278 nan 4.340 nan 0.000 0.255 327 L C 0.036 176.903 176.870 -0.004 0.000 1.247 327 L CA -0.966 53.865 54.840 -0.015 0.000 1.038 327 L CB -0.104 41.944 42.059 -0.018 0.000 1.380 327 L HN -0.428 7.616 8.230 -0.051 0.156 0.548 328 G N -1.655 107.141 108.800 -0.007 0.000 2.143 328 G HA2 -0.400 nan 3.960 nan 0.000 0.248 328 G HA3 -0.400 nan 3.960 nan 0.000 0.248 328 G C -0.162 174.740 174.900 0.003 0.000 0.991 328 G CA 0.501 45.601 45.100 -0.001 0.000 0.689 328 G HN 0.115 8.201 8.290 -0.015 0.195 0.522 329 G N 0.223 109.025 108.800 0.003 0.000 2.782 329 G HA2 0.381 nan 3.960 nan 0.000 0.201 329 G HA3 0.381 nan 3.960 nan 0.000 0.201 329 G C -1.162 173.745 174.900 0.012 0.000 1.374 329 G CA -0.809 44.299 45.100 0.014 0.000 1.039 329 G HN -0.090 8.068 8.290 -0.007 0.128 0.576 330 S N -2.183 113.531 115.700 0.023 0.000 2.728 330 S HA 0.048 nan 4.470 nan 0.000 0.257 330 S C -0.102 174.519 174.600 0.034 0.000 1.060 330 S CA -0.172 58.041 58.200 0.022 0.000 1.126 330 S CB 1.580 64.793 63.200 0.022 0.000 1.099 330 S HN -0.054 8.276 8.310 0.034 0.000 0.617 331 A N 4.556 127.411 122.820 0.058 0.000 2.484 331 A HA -0.028 nan 4.320 nan 0.000 0.268 331 A C -0.059 177.574 177.584 0.082 0.000 1.114 331 A CA 0.657 52.750 52.037 0.094 0.000 0.780 331 A CB -0.158 18.948 19.000 0.177 0.000 1.061 331 A HN -0.886 7.300 8.150 0.061 0.000 0.505 332 G N 2.952 111.794 108.800 0.070 0.000 2.653 332 G HA2 0.070 nan 3.960 nan 0.000 0.265 332 G HA3 0.070 nan 3.960 nan 0.000 0.265 332 G C 0.439 175.397 174.900 0.097 0.000 1.237 332 G CA -0.802 44.332 45.100 0.057 0.000 0.946 332 G HN -0.225 8.103 8.290 0.064 0.000 0.522 333 T N 2.605 117.206 114.554 0.077 0.000 2.624 333 T HA -0.519 nan 4.350 nan 0.000 0.268 333 T C 2.222 177.000 174.700 0.131 0.000 1.041 333 T CA 5.140 67.304 62.100 0.107 0.000 1.159 333 T CB -0.227 68.682 68.868 0.068 0.000 0.863 333 T HN -0.021 8.140 8.240 0.048 0.109 0.434 334 E N 1.336 121.587 120.200 0.086 0.000 2.031 334 E HA -0.365 nan 4.350 nan 0.000 0.193 334 E C 1.242 177.879 176.600 0.062 0.000 0.994 334 E CA 3.092 59.531 56.400 0.065 0.000 0.800 334 E CB -0.893 28.834 29.700 0.044 0.000 0.752 334 E HN 0.084 8.486 8.360 0.070 0.000 0.447 335 A N -0.626 122.236 122.820 0.070 0.000 1.917 335 A HA -0.282 nan 4.320 nan 0.000 0.219 335 A C 2.189 179.814 177.584 0.068 0.000 1.182 335 A CA 2.902 54.976 52.037 0.062 0.000 0.633 335 A CB -0.848 18.195 19.000 0.072 0.000 0.819 335 A HN -0.032 8.160 8.150 0.069 0.000 0.448 336 F N -2.180 117.774 119.950 0.008 0.000 2.163 336 F HA -0.306 nan 4.527 nan 0.000 0.297 336 F C 1.554 177.359 175.800 0.007 0.000 1.094 336 F CA 3.452 61.455 58.000 0.005 0.000 1.290 336 F CB 0.535 39.534 39.000 -0.001 0.000 1.017 336 F HN 0.046 8.489 8.300 0.252 0.008 0.483 337 T N 2.495 117.046 114.554 -0.005 0.000 2.759 337 T HA -0.487 nan 4.350 nan 0.000 0.269 337 T C 1.702 176.333 174.700 -0.116 0.000 1.042 337 T CA 5.092 67.155 62.100 -0.061 0.000 1.140 337 T CB -0.798 68.090 68.868 0.033 0.000 0.864 337 T HN 0.101 8.427 8.240 0.144 0.000 0.455 338 A N -0.152 122.621 122.820 -0.078 0.000 1.908 338 A HA -0.263 nan 4.320 nan 0.000 0.218 338 A C 1.373 178.897 177.584 -0.100 0.000 1.181 338 A CA 3.454 55.450 52.037 -0.068 0.000 0.627 338 A CB -0.871 18.106 19.000 -0.037 0.000 0.818 338 A HN 0.366 8.482 8.150 -0.040 0.009 0.445 339 T N -0.890 113.573 114.554 -0.150 0.000 3.023 339 T HA -0.089 nan 4.350 nan 0.000 0.266 339 T C 1.811 176.478 174.700 -0.055 0.000 1.093 339 T CA 3.014 65.056 62.100 -0.097 0.000 1.129 339 T CB -0.411 68.413 68.868 -0.074 0.000 0.899 339 T HN -0.504 7.530 8.240 -0.195 0.089 0.491 340 V N 2.917 122.690 119.914 -0.235 0.000 2.261 340 V HA -0.400 nan 4.120 nan 0.000 0.246 340 V C 1.762 177.824 176.094 -0.054 0.000 1.047 340 V CA 4.526 66.722 62.300 -0.172 0.000 1.015 340 V CB -0.900 30.769 31.823 -0.256 0.000 0.642 340 V HN -0.430 7.521 8.190 -0.382 0.009 0.446 341 L N -2.177 119.005 121.223 -0.068 0.000 2.079 341 L HA -0.490 nan 4.340 nan 0.000 0.210 341 L C 2.067 178.908 176.870 -0.048 0.000 1.081 341 L CA 3.194 58.007 54.840 -0.045 0.000 0.752 341 L CB -0.645 41.388 42.059 -0.043 0.000 0.896 341 L HN -0.105 8.068 8.230 -0.095 0.000 0.433 342 R N -2.038 118.420 120.500 -0.071 0.000 2.152 342 R HA -0.344 nan 4.340 nan 0.000 0.232 342 R C 1.687 177.862 176.300 -0.208 0.000 1.117 342 R CA 2.863 58.883 56.100 -0.132 0.000 0.981 342 R CB -0.127 30.074 30.300 -0.165 0.000 0.870 342 R HN 0.221 8.442 8.270 -0.069 0.008 0.451 343 H N -3.519 115.504 119.070 -0.078 0.000 2.525 343 H HA -0.077 nan 4.556 nan 0.000 0.275 343 H C 0.839 176.136 175.328 -0.052 0.000 0.984 343 H CA 1.975 57.985 56.048 -0.064 0.000 1.264 343 H CB 0.947 30.662 29.762 -0.078 0.000 1.432 343 H HN -0.475 7.700 8.280 0.044 0.132 0.549 344 L N -1.232 120.014 121.223 0.038 0.000 2.270 344 L HA -0.078 nan 4.340 nan 0.000 0.210 344 L C -0.392 176.474 176.870 -0.007 0.000 1.104 344 L CA -0.096 54.752 54.840 0.013 0.000 0.804 344 L CB 0.090 42.148 42.059 -0.001 0.000 0.937 344 L HN -0.698 7.379 8.230 0.021 0.165 0.450 345 A N 0.000 122.805 122.820 -0.025 0.000 2.254 345 A HA 0.000 nan 4.320 nan 0.000 0.244 345 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 345 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 345 A HN 0.000 8.096 8.150 -0.036 0.032 0.486