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 1xaa_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 0.000 176.206 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.026 55.300 -0.457 0.000 0.988 1 M CB 0.000 32.196 32.600 -0.673 0.000 1.302 2 K N 6.838 127.271 120.400 0.054 0.000 2.264 2 K HA 0.539 nan 4.320 nan 0.000 0.277 2 K C -2.051 174.689 176.600 0.232 0.000 1.067 2 K CA -0.855 55.515 56.287 0.139 0.000 0.900 2 K CB 1.687 34.268 32.500 0.135 0.000 1.124 2 K HN 0.403 9.101 8.250 0.142 -0.364 0.469 3 V N 7.309 127.363 119.914 0.234 0.000 2.409 3 V HA 0.548 nan 4.120 nan 0.000 0.291 3 V C -1.652 174.607 176.094 0.275 0.000 1.020 3 V CA -1.604 60.849 62.300 0.256 0.000 0.848 3 V CB 2.349 34.298 31.823 0.210 0.000 0.990 3 V HN 0.747 9.071 8.190 0.224 0.000 0.430 4 A N 7.779 130.743 122.820 0.240 0.000 2.354 4 A HA 0.590 nan 4.320 nan 0.000 0.281 4 A C -1.534 176.205 177.584 0.258 0.000 1.174 4 A CA -0.859 51.364 52.037 0.310 0.000 0.828 4 A CB 0.860 19.909 19.000 0.080 0.000 1.099 4 A HN 0.739 9.002 8.150 0.188 0.000 0.516 5 V N 4.704 124.809 119.914 0.319 0.000 2.347 5 V HA 0.419 nan 4.120 nan 0.000 0.280 5 V C -1.407 174.810 176.094 0.206 0.000 1.021 5 V CA -0.537 61.867 62.300 0.173 0.000 0.847 5 V CB 0.839 32.711 31.823 0.082 0.000 0.990 5 V HN 0.582 9.044 8.190 0.453 0.000 0.444 6 L N 7.748 129.043 121.223 0.120 0.000 2.506 6 L HA 0.654 nan 4.340 nan 0.000 0.247 6 L C -1.688 175.262 176.870 0.134 0.000 1.141 6 L CA -3.118 51.795 54.840 0.123 0.000 0.973 6 L CB -0.443 41.561 42.059 -0.091 0.000 1.319 6 L HN 0.755 9.025 8.230 0.067 0.000 0.455 7 P HA -0.040 nan 4.420 nan 0.000 0.222 7 P C 0.046 177.432 177.300 0.144 0.000 1.147 7 P CA 0.622 63.796 63.100 0.123 0.000 0.790 7 P CB 0.359 32.121 31.700 0.103 0.000 0.780 8 G N -1.364 107.543 108.800 0.178 0.000 2.528 8 G HA2 -0.496 nan 3.960 nan 0.000 0.262 8 G HA3 -0.496 nan 3.960 nan 0.000 0.262 8 G C -1.399 173.553 174.900 0.087 0.000 1.200 8 G CA -0.020 45.165 45.100 0.141 0.000 0.951 8 G HN -0.417 7.970 8.290 0.208 0.028 0.566 9 D N 2.858 123.300 120.400 0.070 0.000 2.384 9 D HA 0.285 nan 4.640 nan 0.000 0.250 9 D C 0.432 176.807 176.300 0.126 0.000 1.029 9 D CA -0.485 53.574 54.000 0.097 0.000 0.990 9 D CB 2.102 42.951 40.800 0.082 0.000 1.175 9 D HN 0.413 8.719 8.370 0.070 0.106 0.532 10 G N 1.383 110.270 108.800 0.146 0.000 2.634 10 G HA2 -0.377 nan 3.960 nan 0.000 0.318 10 G HA3 -0.377 nan 3.960 nan 0.000 0.318 10 G C 1.030 175.983 174.900 0.089 0.000 1.207 10 G CA 1.541 46.710 45.100 0.115 0.000 0.987 10 G HN 0.188 8.586 8.290 0.180 0.000 0.547 11 I N -1.284 119.331 120.570 0.076 0.000 3.428 11 I HA 0.071 nan 4.170 nan 0.000 0.286 11 I C 1.473 177.645 176.117 0.091 0.000 1.287 11 I CA 0.525 61.862 61.300 0.060 0.000 1.396 11 I CB -0.594 37.414 38.000 0.013 0.000 1.062 11 I HN -0.015 8.241 8.210 0.076 0.000 0.471 12 G N 1.793 110.662 108.800 0.115 0.000 2.599 12 G HA2 -0.296 nan 3.960 nan 0.000 0.219 12 G HA3 -0.296 nan 3.960 nan 0.000 0.219 12 G C -1.582 173.377 174.900 0.099 0.000 1.193 12 G CA 3.498 48.670 45.100 0.121 0.000 0.778 12 G HN 0.610 8.816 8.290 0.116 0.153 0.589 13 P HA -0.290 nan 4.420 nan 0.000 0.215 13 P C 1.719 179.059 177.300 0.066 0.000 1.163 13 P CA 3.276 66.421 63.100 0.076 0.000 0.894 13 P CB -0.284 31.461 31.700 0.075 0.000 0.791 14 E N -2.610 117.627 120.200 0.063 0.000 2.017 14 E HA -0.341 nan 4.350 nan 0.000 0.193 14 E C 2.538 179.175 176.600 0.061 0.000 0.997 14 E CA 3.316 59.749 56.400 0.055 0.000 0.804 14 E CB -0.242 29.485 29.700 0.044 0.000 0.757 14 E HN -0.007 8.391 8.360 0.064 0.000 0.448 15 V N -5.074 114.885 119.914 0.075 0.000 2.667 15 V HA -0.219 nan 4.120 nan 0.000 0.252 15 V C 2.043 178.186 176.094 0.082 0.000 1.065 15 V CA 3.947 66.302 62.300 0.091 0.000 1.083 15 V CB -1.275 30.630 31.823 0.138 0.000 0.692 15 V HN 0.198 8.435 8.190 0.080 0.000 0.468 16 T N 3.637 118.234 114.554 0.071 0.000 2.777 16 T HA -0.280 nan 4.350 nan 0.000 0.266 16 T C 1.505 176.212 174.700 0.012 0.000 1.040 16 T CA 5.322 67.447 62.100 0.042 0.000 1.141 16 T CB -0.665 68.231 68.868 0.046 0.000 0.868 16 T HN 0.419 8.707 8.240 0.080 0.000 0.444 17 E N 1.660 121.873 120.200 0.023 0.000 2.118 17 E HA -0.349 nan 4.350 nan 0.000 0.195 17 E C 1.536 178.146 176.600 0.016 0.000 0.992 17 E CA 2.658 59.065 56.400 0.012 0.000 0.804 17 E CB -0.585 29.136 29.700 0.034 0.000 0.741 17 E HN -0.122 8.262 8.360 0.040 0.000 0.458 18 A N -1.450 121.394 122.820 0.039 0.000 1.902 18 A HA -0.272 nan 4.320 nan 0.000 0.217 18 A C 2.010 179.617 177.584 0.039 0.000 1.181 18 A CA 2.998 55.067 52.037 0.052 0.000 0.623 18 A CB -1.005 18.046 19.000 0.086 0.000 0.818 18 A HN -0.415 7.674 8.150 0.049 0.090 0.443 19 A N -1.198 121.641 122.820 0.032 0.000 1.877 19 A HA -0.287 nan 4.320 nan 0.000 0.216 19 A C 2.040 179.607 177.584 -0.029 0.000 1.186 19 A CA 2.921 54.966 52.037 0.015 0.000 0.620 19 A CB -0.800 18.212 19.000 0.019 0.000 0.822 19 A HN -0.466 7.707 8.150 0.039 0.000 0.443 20 L N -2.359 118.820 121.223 -0.074 0.000 2.079 20 L HA -0.518 nan 4.340 nan 0.000 0.210 20 L C 2.354 179.192 176.870 -0.054 0.000 1.081 20 L CA 3.087 57.843 54.840 -0.141 0.000 0.752 20 L CB -0.475 41.442 42.059 -0.236 0.000 0.896 20 L HN 0.119 8.309 8.230 -0.067 0.000 0.433 21 K N -1.533 118.859 120.400 -0.014 0.000 2.148 21 K HA -0.315 nan 4.320 nan 0.000 0.204 21 K C 2.386 178.987 176.600 0.002 0.000 1.050 21 K CA 3.444 59.736 56.287 0.008 0.000 0.942 21 K CB -0.427 32.083 32.500 0.016 0.000 0.724 21 K HN -0.035 8.196 8.250 -0.011 0.013 0.446 22 V N 0.901 120.813 119.914 -0.004 0.000 2.323 22 V HA -0.317 nan 4.120 nan 0.000 0.244 22 V C 1.782 177.869 176.094 -0.012 0.000 1.041 22 V CA 4.045 66.341 62.300 -0.007 0.000 1.025 22 V CB -0.592 31.230 31.823 -0.002 0.000 0.656 22 V HN -0.505 7.578 8.190 -0.002 0.106 0.451 23 L N -1.743 119.468 121.223 -0.021 0.000 2.042 23 L HA -0.508 nan 4.340 nan 0.000 0.210 23 L C 2.229 179.096 176.870 -0.005 0.000 1.076 23 L CA 3.646 58.470 54.840 -0.025 0.000 0.749 23 L CB -0.680 41.349 42.059 -0.050 0.000 0.893 23 L HN 0.014 8.227 8.230 -0.028 0.000 0.432 24 R N -2.175 118.335 120.500 0.018 0.000 2.120 24 R HA -0.366 nan 4.340 nan 0.000 0.234 24 R C 2.146 178.455 176.300 0.016 0.000 1.123 24 R CA 3.578 59.703 56.100 0.041 0.000 0.975 24 R CB -0.381 29.960 30.300 0.069 0.000 0.866 24 R HN 0.417 8.694 8.270 0.012 0.000 0.446 25 A N 0.104 122.927 122.820 0.005 0.000 1.930 25 A HA -0.135 nan 4.320 nan 0.000 0.217 25 A C 2.162 179.741 177.584 -0.009 0.000 1.175 25 A CA 2.965 55.000 52.037 -0.003 0.000 0.627 25 A CB -0.776 18.220 19.000 -0.008 0.000 0.815 25 A HN -0.313 7.824 8.150 0.005 0.015 0.443 26 L N -2.420 118.795 121.223 -0.013 0.000 2.179 26 L HA -0.349 nan 4.340 nan 0.000 0.208 26 L C 1.654 178.511 176.870 -0.023 0.000 1.096 26 L CA 2.593 57.422 54.840 -0.018 0.000 0.779 26 L CB -0.310 41.735 42.059 -0.023 0.000 0.922 26 L HN -0.218 7.916 8.230 -0.012 0.089 0.443 27 D N -0.029 120.358 120.400 -0.021 0.000 2.097 27 D HA -0.344 nan 4.640 nan 0.000 0.195 27 D C 2.277 178.566 176.300 -0.018 0.000 0.989 27 D CA 4.013 57.999 54.000 -0.024 0.000 0.827 27 D CB -0.070 40.722 40.800 -0.012 0.000 0.966 27 D HN 0.166 8.527 8.370 -0.015 0.000 0.456 28 E N -0.573 119.621 120.200 -0.010 0.000 2.058 28 E HA -0.274 nan 4.350 nan 0.000 0.194 28 E C 2.302 178.894 176.600 -0.013 0.000 0.997 28 E CA 2.541 58.935 56.400 -0.010 0.000 0.801 28 E CB -0.334 29.362 29.700 -0.006 0.000 0.746 28 E HN -0.242 8.115 8.360 -0.005 0.000 0.450 29 A N -1.869 120.943 122.820 -0.014 0.000 1.933 29 A HA -0.158 nan 4.320 nan 0.000 0.218 29 A C 1.690 179.264 177.584 -0.016 0.000 1.175 29 A CA 2.162 54.190 52.037 -0.015 0.000 0.628 29 A CB 0.351 19.342 19.000 -0.015 0.000 0.814 29 A HN -0.492 7.650 8.150 -0.013 0.000 0.444 30 E N -3.752 116.436 120.200 -0.020 0.000 2.514 30 E HA 0.109 nan 4.350 nan 0.000 0.215 30 E C -0.042 176.542 176.600 -0.025 0.000 0.946 30 E CA -0.933 55.454 56.400 -0.022 0.000 1.038 30 E CB 1.269 30.955 29.700 -0.024 0.000 1.069 30 E HN 0.011 8.262 8.360 -0.021 0.096 0.503 31 G N -0.310 108.474 108.800 -0.028 0.000 2.385 31 G HA2 -0.355 nan 3.960 nan 0.000 0.294 31 G HA3 -0.355 nan 3.960 nan 0.000 0.294 31 G C -0.166 174.708 174.900 -0.043 0.000 1.070 31 G CA 0.776 45.858 45.100 -0.030 0.000 1.172 31 G HN 0.204 8.375 8.290 -0.026 0.104 0.516 32 L N -0.206 120.983 121.223 -0.058 0.000 2.418 32 L HA 0.074 nan 4.340 nan 0.000 0.218 32 L C 1.272 178.077 176.870 -0.107 0.000 1.125 32 L CA -0.199 54.586 54.840 -0.092 0.000 0.835 32 L CB 0.188 42.177 42.059 -0.116 0.000 0.953 32 L HN -0.337 7.995 8.230 -0.050 -0.132 0.454 33 G N -1.286 107.469 108.800 -0.074 0.000 2.289 33 G HA2 -0.435 nan 3.960 nan 0.000 0.280 33 G HA3 -0.435 nan 3.960 nan 0.000 0.280 33 G C -1.105 173.748 174.900 -0.079 0.000 1.089 33 G CA -0.057 45.003 45.100 -0.067 0.000 0.939 33 G HN -0.446 7.871 8.290 -0.057 -0.060 0.499 34 L N -1.279 119.907 121.223 -0.063 0.000 2.416 34 L HA 0.083 nan 4.340 nan 0.000 0.272 34 L C -1.240 175.635 176.870 0.009 0.000 1.161 34 L CA 0.666 55.487 54.840 -0.033 0.000 0.845 34 L CB 0.632 42.702 42.059 0.020 0.000 1.119 34 L HN -0.542 7.955 8.230 -0.050 -0.297 0.464 35 A N 6.318 129.163 122.820 0.042 0.000 2.408 35 A HA 0.398 nan 4.320 nan 0.000 0.295 35 A C -3.062 174.599 177.584 0.127 0.000 1.040 35 A CA -0.340 51.708 52.037 0.017 0.000 0.707 35 A CB 3.187 22.189 19.000 0.004 0.000 1.235 35 A HN 0.684 8.863 8.150 0.047 0.000 0.418 36 Y N -2.134 118.181 120.300 0.024 0.000 2.625 36 Y HA 0.943 nan 4.550 nan 0.000 0.338 36 Y C -2.378 173.537 175.900 0.025 0.000 1.123 36 Y CA -1.668 56.464 58.100 0.054 0.000 1.046 36 Y CB 2.822 41.312 38.460 0.050 0.000 1.299 36 Y HN 0.010 8.103 8.280 -0.312 0.000 0.464 37 E N -0.039 120.312 120.200 0.252 0.000 2.356 37 E HA 0.318 nan 4.350 nan 0.000 0.275 37 E C -2.514 174.021 176.600 -0.107 0.000 0.904 37 E CA -1.617 54.756 56.400 -0.046 0.000 0.757 37 E CB 4.290 33.879 29.700 -0.186 0.000 1.232 37 E HN 0.274 8.874 8.360 0.401 0.000 0.442 38 V N 4.397 124.159 119.914 -0.254 0.000 2.407 38 V HA 0.547 nan 4.120 nan 0.000 0.278 38 V C -0.876 174.990 176.094 -0.381 0.000 1.037 38 V CA -0.211 62.009 62.300 -0.134 0.000 0.900 38 V CB 0.483 32.313 31.823 0.011 0.000 0.983 38 V HN 0.302 8.338 8.190 -0.257 0.000 0.459 39 F N 7.475 127.483 119.950 0.097 0.000 2.546 39 F HA 0.487 nan 4.527 nan 0.000 0.320 39 F C -2.076 173.801 175.800 0.129 0.000 1.076 39 F CA -3.218 54.832 58.000 0.084 0.000 0.928 39 F CB 2.279 41.315 39.000 0.059 0.000 1.189 39 F HN 0.403 8.895 8.300 0.320 0.000 0.465 40 P HA -0.028 nan 4.420 nan 0.000 0.271 40 P C -2.411 175.113 177.300 0.374 0.000 1.226 40 P CA 0.091 63.379 63.100 0.313 0.000 0.765 40 P CB 0.443 32.371 31.700 0.380 0.000 0.835 41 F N 3.949 123.973 119.950 0.124 0.000 2.631 41 F HA 0.084 nan 4.527 nan 0.000 0.308 41 F C -0.603 175.183 175.800 -0.024 0.000 1.097 41 F CA -0.450 57.594 58.000 0.073 0.000 0.952 41 F CB 3.608 42.646 39.000 0.064 0.000 1.307 41 F HN -0.328 8.147 8.300 0.292 0.000 0.450 42 G N 5.479 113.833 108.800 -0.742 0.000 2.553 42 G HA2 -0.390 nan 3.960 nan 0.000 0.242 42 G HA3 -0.390 nan 3.960 nan 0.000 0.242 42 G C -0.460 174.063 174.900 -0.627 0.000 1.277 42 G CA -0.193 44.500 45.100 -0.680 0.000 0.910 42 G HN 0.381 8.008 8.290 -1.104 0.000 0.576 43 G N 0.818 109.034 108.800 -0.974 0.000 2.442 43 G HA2 -0.411 nan 3.960 nan 0.000 0.219 43 G HA3 -0.411 nan 3.960 nan 0.000 0.219 43 G C 0.659 175.078 174.900 -0.801 0.000 1.141 43 G CA 1.886 45.904 45.100 -1.804 0.000 0.763 43 G HN 0.051 8.171 8.290 -0.866 -0.350 0.554 44 A N 1.158 123.762 122.820 -0.360 0.000 1.940 44 A HA -0.214 nan 4.320 nan 0.000 0.219 44 A C 1.697 179.283 177.584 0.004 0.000 1.176 44 A CA 2.935 54.944 52.037 -0.047 0.000 0.631 44 A CB -0.733 18.287 19.000 0.034 0.000 0.814 44 A HN -0.000 8.128 8.150 -0.374 -0.203 0.446 45 A N -1.489 121.331 122.820 0.001 0.000 1.935 45 A HA -0.160 nan 4.320 nan 0.000 0.214 45 A C 2.138 179.785 177.584 0.106 0.000 1.178 45 A CA 2.430 54.585 52.037 0.197 0.000 0.640 45 A CB -0.621 18.496 19.000 0.196 0.000 0.825 45 A HN -0.490 7.474 8.150 -0.111 0.119 0.447 46 I N -0.234 120.284 120.570 -0.087 0.000 2.127 46 I HA -0.677 nan 4.170 nan 0.000 0.241 46 I C 2.071 178.193 176.117 0.008 0.000 1.075 46 I CA 4.597 65.861 61.300 -0.061 0.000 1.334 46 I CB -0.278 37.610 38.000 -0.187 0.000 1.040 46 I HN 0.160 8.155 8.210 -0.238 0.071 0.405 47 D N 0.329 120.750 120.400 0.037 0.000 2.104 47 D HA -0.289 nan 4.640 nan 0.000 0.194 47 D C 1.845 178.105 176.300 -0.066 0.000 0.994 47 D CA 3.136 57.178 54.000 0.069 0.000 0.830 47 D CB -0.489 40.405 40.800 0.157 0.000 0.959 47 D HN -0.063 8.304 8.370 -0.005 0.000 0.452 48 A N -2.974 119.738 122.820 -0.180 0.000 1.975 48 A HA -0.088 nan 4.320 nan 0.000 0.215 48 A C 1.011 178.034 177.584 -0.934 0.000 1.170 48 A CA 2.040 53.761 52.037 -0.527 0.000 0.656 48 A CB 0.595 19.184 19.000 -0.685 0.000 0.821 48 A HN -0.237 7.854 8.150 -0.098 0.000 0.449 49 F N -4.516 115.451 119.950 0.029 0.000 2.746 49 F HA 0.252 nan 4.527 nan 0.000 0.313 49 F C 0.546 176.358 175.800 0.020 0.000 1.095 49 F CA 0.237 58.253 58.000 0.026 0.000 1.224 49 F CB 1.167 40.185 39.000 0.030 0.000 1.060 49 F HN 0.375 8.467 8.300 -0.152 0.117 0.584 50 G N -0.588 108.258 108.800 0.076 0.000 2.159 50 G HA2 -0.408 nan 3.960 nan 0.000 0.256 50 G HA3 -0.408 nan 3.960 nan 0.000 0.256 50 G C -1.997 172.950 174.900 0.079 0.000 0.977 50 G CA 0.495 45.636 45.100 0.068 0.000 0.652 50 G HN 0.287 8.490 8.290 0.022 0.101 0.531 51 E N -2.709 117.553 120.200 0.103 0.000 2.390 51 E HA 0.417 nan 4.350 nan 0.000 0.280 51 E C -3.143 173.490 176.600 0.054 0.000 0.992 51 E CA -2.924 53.516 56.400 0.066 0.000 0.790 51 E CB 1.172 30.918 29.700 0.077 0.000 1.248 51 E HN -0.937 7.465 8.360 0.163 0.055 0.447 52 P HA 0.024 nan 4.420 nan 0.000 0.231 52 P C -1.637 175.661 177.300 -0.003 0.000 1.168 52 P CA 1.454 64.472 63.100 -0.135 0.000 0.779 52 P CB 0.697 32.222 31.700 -0.292 0.000 0.844 53 F N -1.024 118.917 119.950 -0.015 0.000 2.584 53 F HA 0.509 nan 4.527 nan 0.000 0.328 53 F C -3.455 172.376 175.800 0.053 0.000 1.407 53 F CA -4.911 53.171 58.000 0.136 0.000 1.145 53 F CB 0.321 39.433 39.000 0.186 0.000 1.440 53 F HN -0.461 7.922 8.300 0.207 0.042 0.580 54 P HA 0.117 nan 4.420 nan 0.000 0.274 54 P C 0.438 177.560 177.300 -0.296 0.000 1.237 54 P CA -0.684 62.326 63.100 -0.149 0.000 0.793 54 P CB 0.656 32.219 31.700 -0.228 0.000 0.977 55 E N 0.813 120.858 120.200 -0.258 0.000 2.171 55 E HA -0.297 nan 4.350 nan 0.000 0.197 55 E C 0.215 176.667 176.600 -0.248 0.000 0.997 55 E CA 5.205 61.446 56.400 -0.267 0.000 0.810 55 E CB -2.679 26.920 29.700 -0.168 0.000 0.738 55 E HN 0.723 8.972 8.360 -0.185 0.000 0.467 56 P HA -0.171 nan 4.420 nan 0.000 0.215 56 P C 1.839 179.042 177.300 -0.162 0.000 1.157 56 P CA 3.209 66.230 63.100 -0.132 0.000 0.874 56 P CB -0.403 31.226 31.700 -0.119 0.000 0.790 57 T N -0.069 114.375 114.554 -0.184 0.000 2.857 57 T HA -0.147 nan 4.350 nan 0.000 0.266 57 T C 2.208 176.712 174.700 -0.326 0.000 1.048 57 T CA 4.531 66.494 62.100 -0.227 0.000 1.139 57 T CB -0.607 68.325 68.868 0.107 0.000 0.874 57 T HN -0.375 7.748 8.240 -0.195 0.000 0.455 58 R N 1.377 121.587 120.500 -0.483 0.000 2.091 58 R HA -0.384 nan 4.340 nan 0.000 0.238 58 R C 1.974 178.100 176.300 -0.290 0.000 1.136 58 R CA 3.776 59.550 56.100 -0.543 0.000 0.959 58 R CB -0.357 29.546 30.300 -0.662 0.000 0.856 58 R HN -0.153 7.733 8.270 -0.512 0.076 0.437 59 K N -0.208 120.031 120.400 -0.268 0.000 2.057 59 K HA -0.267 nan 4.320 nan 0.000 0.206 59 K C 2.397 178.858 176.600 -0.232 0.000 1.050 59 K CA 3.124 59.297 56.287 -0.190 0.000 0.935 59 K CB -0.269 32.153 32.500 -0.131 0.000 0.715 59 K HN 0.192 8.272 8.250 -0.282 0.000 0.439 60 G N -1.724 106.801 108.800 -0.459 0.000 2.408 60 G HA2 -0.244 nan 3.960 nan 0.000 0.217 60 G HA3 -0.244 nan 3.960 nan 0.000 0.217 60 G C 1.500 176.119 174.900 -0.468 0.000 1.150 60 G CA 1.890 46.585 45.100 -0.674 0.000 0.776 60 G HN -0.192 7.777 8.290 -0.535 0.000 0.542 61 V N 2.327 121.996 119.914 -0.409 0.000 2.307 61 V HA -0.385 nan 4.120 nan 0.000 0.245 61 V C 2.690 178.723 176.094 -0.102 0.000 1.045 61 V CA 3.689 65.874 62.300 -0.191 0.000 1.024 61 V CB -0.477 31.299 31.823 -0.077 0.000 0.651 61 V HN 0.152 8.062 8.190 -0.467 0.000 0.449 62 E N 0.103 120.241 120.200 -0.102 0.000 2.085 62 E HA -0.305 nan 4.350 nan 0.000 0.194 62 E C 1.646 178.220 176.600 -0.042 0.000 0.994 62 E CA 2.572 58.935 56.400 -0.062 0.000 0.801 62 E CB -0.096 29.559 29.700 -0.074 0.000 0.743 62 E HN 0.098 8.374 8.360 -0.141 0.000 0.453 63 E N -2.799 117.371 120.200 -0.050 0.000 2.489 63 E HA -0.029 nan 4.350 nan 0.000 0.193 63 E C -0.704 175.912 176.600 0.027 0.000 1.057 63 E CA -0.038 56.358 56.400 -0.007 0.000 0.866 63 E CB 0.612 30.313 29.700 0.002 0.000 0.916 63 E HN -0.173 7.932 8.360 -0.091 0.201 0.500 64 A N -0.609 122.224 122.820 0.023 0.000 2.252 64 A HA 0.250 nan 4.320 nan 0.000 0.305 64 A C -0.440 177.198 177.584 0.091 0.000 1.097 64 A CA -1.048 51.035 52.037 0.077 0.000 0.849 64 A CB 1.295 20.343 19.000 0.080 0.000 1.142 64 A HN -0.636 7.324 8.150 -0.018 0.179 0.499 65 E N -1.866 118.431 120.200 0.161 0.000 2.415 65 E HA 0.041 nan 4.350 nan 0.000 0.197 65 E C -0.689 175.977 176.600 0.110 0.000 1.007 65 E CA 0.906 57.407 56.400 0.169 0.000 0.890 65 E CB 1.507 31.418 29.700 0.352 0.000 0.891 65 E HN 0.456 8.825 8.360 0.204 0.114 0.496 66 A N -2.432 120.499 122.820 0.186 0.000 2.604 66 A HA 0.396 nan 4.320 nan 0.000 0.295 66 A C -2.559 175.143 177.584 0.196 0.000 1.067 66 A CA -0.343 51.812 52.037 0.196 0.000 0.683 66 A CB 3.761 22.873 19.000 0.186 0.000 1.281 66 A HN -0.659 7.627 8.150 0.226 0.000 0.407 67 V N 0.570 120.594 119.914 0.184 0.000 2.384 67 V HA 0.609 nan 4.120 nan 0.000 0.287 67 V C -1.330 174.858 176.094 0.156 0.000 1.020 67 V CA -0.946 61.409 62.300 0.091 0.000 0.850 67 V CB 1.762 33.548 31.823 -0.061 0.000 0.987 67 V HN 0.181 8.513 8.190 0.237 0.000 0.436 68 L N 7.280 128.575 121.223 0.121 0.000 2.255 68 L HA 0.717 nan 4.340 nan 0.000 0.289 68 L C -1.836 175.063 176.870 0.049 0.000 1.046 68 L CA -0.732 54.172 54.840 0.106 0.000 0.816 68 L CB 1.027 43.116 42.059 0.050 0.000 1.197 68 L HN 0.373 8.669 8.230 0.109 0.000 0.427 69 L N 6.094 127.334 121.223 0.028 0.000 2.317 69 L HA 0.567 nan 4.340 nan 0.000 0.281 69 L C -1.498 175.390 176.870 0.030 0.000 1.024 69 L CA -1.737 53.096 54.840 -0.012 0.000 0.810 69 L CB 3.233 45.244 42.059 -0.079 0.000 1.240 69 L HN 0.543 8.806 8.230 0.056 0.000 0.427 70 G N 3.534 112.374 108.800 0.067 0.000 3.286 70 G HA2 0.352 nan 3.960 nan 0.000 0.173 70 G HA3 0.352 nan 3.960 nan 0.000 0.173 70 G C -1.238 173.713 174.900 0.084 0.000 1.704 70 G CA -0.317 44.833 45.100 0.084 0.000 1.041 70 G HN 0.388 8.730 8.290 0.087 0.000 0.561 71 S N 0.199 115.970 115.700 0.118 0.000 2.568 71 S HA 0.325 nan 4.470 nan 0.000 0.293 71 S C -1.650 173.013 174.600 0.105 0.000 1.089 71 S CA -0.588 57.680 58.200 0.113 0.000 0.945 71 S CB 3.196 66.494 63.200 0.165 0.000 1.077 71 S HN -0.376 8.011 8.310 0.130 0.000 0.485 72 V N 0.336 120.292 119.914 0.070 0.000 2.914 72 V HA 0.616 nan 4.120 nan 0.000 0.314 72 V C -0.828 175.270 176.094 0.008 0.000 1.084 72 V CA -1.539 60.755 62.300 -0.009 0.000 0.963 72 V CB 3.463 35.254 31.823 -0.053 0.000 1.025 72 V HN 0.399 8.631 8.190 0.070 0.000 0.432 73 G N 3.499 112.297 108.800 -0.003 0.000 2.576 73 G HA2 -0.121 nan 3.960 nan 0.000 0.686 73 G HA3 -0.121 nan 3.960 nan 0.000 0.686 73 G C -2.085 173.036 174.900 0.368 0.000 1.242 73 G CA -0.022 45.162 45.100 0.140 0.000 0.819 73 G HN 0.320 8.886 8.290 -0.117 -0.347 0.655 74 G N -1.601 107.512 108.800 0.521 0.000 2.442 74 G HA2 0.096 nan 3.960 nan 0.000 0.296 74 G HA3 0.096 nan 3.960 nan 0.000 0.296 74 G C -2.714 172.244 174.900 0.096 0.000 1.564 74 G CA -0.357 44.941 45.100 0.330 0.000 0.828 74 G HN -0.385 8.202 8.290 0.494 0.000 0.571 75 P HA -0.367 nan 4.420 nan 0.000 0.218 75 P C 1.456 178.630 177.300 -0.209 0.000 1.154 75 P CA 2.086 65.120 63.100 -0.110 0.000 0.872 75 P CB 0.472 32.103 31.700 -0.116 0.000 0.790 76 K N -2.766 117.337 120.400 -0.495 0.000 2.160 76 K HA -0.223 nan 4.320 nan 0.000 0.206 76 K C 1.030 177.320 176.600 -0.516 0.000 1.047 76 K CA 2.680 58.537 56.287 -0.716 0.000 0.930 76 K CB -0.352 31.301 32.500 -1.411 0.000 0.720 76 K HN 0.278 8.155 8.250 -0.585 0.022 0.450 77 W N -5.516 115.777 121.300 -0.012 0.000 3.127 77 W HA 0.316 nan 4.660 nan 0.000 0.344 77 W C 0.148 176.658 176.519 -0.016 0.000 1.151 77 W CA -0.748 56.588 57.345 -0.015 0.000 1.765 77 W CB 0.399 29.847 29.460 -0.021 0.000 1.085 77 W HN 0.074 7.992 8.180 -0.163 0.164 0.596 78 D N 1.225 121.703 120.400 0.129 0.000 2.219 78 D HA -0.115 nan 4.640 nan 0.000 0.205 78 D C 1.149 177.479 176.300 0.050 0.000 0.970 78 D CA 3.281 57.329 54.000 0.080 0.000 0.851 78 D CB -0.202 40.622 40.800 0.040 0.000 0.943 78 D HN -0.398 7.821 8.370 0.058 0.186 0.488 79 G N -2.973 105.848 108.800 0.035 0.000 3.314 79 G HA2 -0.013 nan 3.960 nan 0.000 0.238 79 G HA3 -0.013 nan 3.960 nan 0.000 0.238 79 G C -0.584 174.339 174.900 0.038 0.000 1.184 79 G CA -0.161 44.953 45.100 0.023 0.000 0.806 79 G HN -0.143 8.139 8.290 0.025 0.023 0.536 80 L N 0.931 122.194 121.223 0.066 0.000 2.456 80 L HA 0.279 nan 4.340 nan 0.000 0.257 80 L C -1.671 175.227 176.870 0.046 0.000 1.162 80 L CA -2.658 52.223 54.840 0.068 0.000 0.808 80 L CB -0.313 41.811 42.059 0.108 0.000 1.136 80 L HN -0.544 7.564 8.230 0.086 0.174 0.466 81 P HA -0.096 nan 4.420 nan 0.000 0.263 81 P C -0.262 177.054 177.300 0.026 0.000 1.175 81 P CA 0.509 63.626 63.100 0.028 0.000 0.761 81 P CB 0.576 32.292 31.700 0.027 0.000 0.794 82 R N 5.643 126.154 120.500 0.019 0.000 2.119 82 R HA -0.359 nan 4.340 nan 0.000 0.246 82 R C 2.421 178.730 176.300 0.016 0.000 1.146 82 R CA 4.216 60.325 56.100 0.015 0.000 0.962 82 R CB -0.047 30.259 30.300 0.010 0.000 0.863 82 R HN 0.476 8.756 8.270 0.016 0.000 0.442 83 K N -0.538 119.874 120.400 0.020 0.000 2.077 83 K HA -0.221 nan 4.320 nan 0.000 0.213 83 K C 0.888 177.502 176.600 0.023 0.000 1.051 83 K CA 2.630 58.931 56.287 0.023 0.000 0.929 83 K CB -0.140 32.374 32.500 0.024 0.000 0.715 83 K HN 0.174 8.422 8.250 0.019 0.014 0.451 84 I N -9.753 110.829 120.570 0.020 0.000 3.974 84 I HA 0.196 nan 4.170 nan 0.000 0.334 84 I C -0.275 175.835 176.117 -0.012 0.000 1.437 84 I CA -1.243 60.063 61.300 0.010 0.000 1.113 84 I CB 0.736 38.750 38.000 0.023 0.000 1.063 84 I HN -0.274 7.840 8.210 0.024 0.110 0.400 85 R N 2.605 123.103 120.500 -0.004 0.000 2.694 85 R HA 0.096 nan 4.340 nan 0.000 0.268 85 R C -1.002 175.247 176.300 -0.084 0.000 1.061 85 R CA -0.848 55.247 56.100 -0.008 0.000 1.133 85 R CB -0.693 29.617 30.300 0.017 0.000 1.020 85 R HN -0.703 7.459 8.270 0.006 0.112 0.475 86 P HA -0.304 nan 4.420 nan 0.000 0.216 86 P C 0.579 177.763 177.300 -0.192 0.000 1.157 86 P CA 2.880 65.832 63.100 -0.247 0.000 0.880 86 P CB -0.026 31.540 31.700 -0.222 0.000 0.791 87 E N -4.529 115.618 120.200 -0.089 0.000 2.118 87 E HA -0.405 nan 4.350 nan 0.000 0.195 87 E C 2.121 178.691 176.600 -0.049 0.000 0.992 87 E CA 2.998 59.367 56.400 -0.052 0.000 0.804 87 E CB -1.446 28.243 29.700 -0.019 0.000 0.741 87 E HN 0.443 8.760 8.360 -0.054 0.010 0.458 88 T N 2.270 116.794 114.554 -0.050 0.000 2.857 88 T HA -0.113 nan 4.350 nan 0.000 0.266 88 T C 1.899 176.577 174.700 -0.037 0.000 1.048 88 T CA 4.330 66.415 62.100 -0.026 0.000 1.139 88 T CB -0.598 68.264 68.868 -0.010 0.000 0.874 88 T HN -0.428 7.657 8.240 -0.055 0.123 0.455 89 G N 1.504 110.241 108.800 -0.105 0.000 2.469 89 G HA2 -0.353 nan 3.960 nan 0.000 0.220 89 G HA3 -0.353 nan 3.960 nan 0.000 0.220 89 G C 0.721 175.594 174.900 -0.046 0.000 1.136 89 G CA 2.184 47.205 45.100 -0.133 0.000 0.759 89 G HN -0.495 7.704 8.290 -0.151 0.000 0.562 90 L N 0.155 121.371 121.223 -0.012 0.000 2.083 90 L HA -0.337 nan 4.340 nan 0.000 0.209 90 L C 2.009 178.865 176.870 -0.023 0.000 1.083 90 L CA 2.848 57.727 54.840 0.065 0.000 0.752 90 L CB -0.264 41.818 42.059 0.038 0.000 0.899 90 L HN -0.630 7.530 8.230 -0.097 0.011 0.433 91 L N -2.303 118.909 121.223 -0.018 0.000 2.217 91 L HA -0.321 nan 4.340 nan 0.000 0.211 91 L C 2.327 179.189 176.870 -0.013 0.000 1.107 91 L CA 2.665 57.499 54.840 -0.009 0.000 0.783 91 L CB -0.791 41.279 42.059 0.017 0.000 0.919 91 L HN -0.343 7.775 8.230 -0.015 0.103 0.442 92 S N 0.934 116.629 115.700 -0.008 0.000 2.371 92 S HA -0.243 nan 4.470 nan 0.000 0.224 92 S C 2.168 176.744 174.600 -0.039 0.000 1.029 92 S CA 3.862 62.098 58.200 0.059 0.000 0.978 92 S CB -0.272 63.063 63.200 0.225 0.000 0.833 92 S HN 0.047 8.235 8.310 -0.013 0.115 0.466 93 L N 1.792 122.777 121.223 -0.398 0.000 2.012 93 L HA -0.355 nan 4.340 nan 0.000 0.210 93 L C 2.060 178.810 176.870 -0.201 0.000 1.073 93 L CA 3.348 57.866 54.840 -0.536 0.000 0.748 93 L CB -0.217 41.449 42.059 -0.655 0.000 0.891 93 L HN 0.503 8.502 8.230 -0.386 0.000 0.431 94 R N -1.244 119.164 120.500 -0.152 0.000 2.083 94 R HA -0.404 nan 4.340 nan 0.000 0.237 94 R C 1.821 178.085 176.300 -0.061 0.000 1.137 94 R CA 3.534 59.569 56.100 -0.108 0.000 0.951 94 R CB -0.353 29.899 30.300 -0.081 0.000 0.851 94 R HN -0.370 7.809 8.270 -0.152 0.000 0.434 95 K N -1.274 119.109 120.400 -0.029 0.000 2.026 95 K HA -0.277 nan 4.320 nan 0.000 0.208 95 K C 2.989 179.601 176.600 0.020 0.000 1.048 95 K CA 3.170 59.455 56.287 -0.003 0.000 0.929 95 K CB -0.150 32.358 32.500 0.014 0.000 0.713 95 K HN -0.202 8.031 8.250 -0.029 0.000 0.439 96 S N 0.777 116.514 115.700 0.062 0.000 2.383 96 S HA -0.246 nan 4.470 nan 0.000 0.229 96 S C 1.646 176.267 174.600 0.035 0.000 1.030 96 S CA 3.158 61.409 58.200 0.086 0.000 1.002 96 S CB -0.334 62.995 63.200 0.215 0.000 0.829 96 S HN 0.221 8.471 8.310 0.080 0.108 0.467 97 Q N -0.891 118.907 119.800 -0.004 0.000 2.220 97 Q HA 0.330 nan 4.340 nan 0.000 0.205 97 Q C -1.301 174.674 176.000 -0.042 0.000 0.865 97 Q CA -1.462 54.321 55.803 -0.033 0.000 0.960 97 Q CB -0.016 28.678 28.738 -0.074 0.000 1.097 97 Q HN -0.687 7.560 8.270 -0.020 0.011 0.493 98 D N -0.761 119.628 120.400 -0.017 0.000 2.740 98 D HA -0.468 nan 4.640 nan 0.000 0.231 98 D C -1.013 175.273 176.300 -0.022 0.000 1.194 98 D CA 1.662 55.673 54.000 0.018 0.000 0.673 98 D CB -2.096 38.746 40.800 0.069 0.000 0.995 98 D HN -0.241 7.935 8.370 -0.009 0.189 0.411 99 L N -2.046 119.112 121.223 -0.109 0.000 2.281 99 L HA 0.045 nan 4.340 nan 0.000 0.285 99 L C -0.265 176.508 176.870 -0.162 0.000 1.074 99 L CA 0.146 54.831 54.840 -0.257 0.000 0.817 99 L CB 0.149 42.064 42.059 -0.239 0.000 1.168 99 L HN -0.612 7.567 8.230 -0.086 0.000 0.434 100 F N -1.532 118.387 119.950 -0.052 0.000 2.746 100 F HA 0.312 nan 4.527 nan 0.000 0.320 100 F C -1.548 174.243 175.800 -0.014 0.000 1.097 100 F CA -1.864 56.120 58.000 -0.027 0.000 1.195 100 F CB 1.070 40.062 39.000 -0.014 0.000 1.056 100 F HN 0.216 7.857 8.300 -1.098 0.000 0.562 101 A N 0.026 122.787 122.820 -0.098 0.000 2.359 101 A HA 0.379 nan 4.320 nan 0.000 0.303 101 A C -2.737 174.787 177.584 -0.101 0.000 1.066 101 A CA -1.068 50.968 52.037 -0.002 0.000 0.730 101 A CB 2.057 21.054 19.000 -0.005 0.000 1.211 101 A HN -0.213 7.714 8.150 -0.372 0.000 0.439 102 N N 2.522 121.194 118.700 -0.046 0.000 2.421 102 N HA 0.791 nan 4.740 nan 0.000 0.285 102 N C -2.150 173.312 175.510 -0.081 0.000 1.027 102 N CA -0.904 52.100 53.050 -0.078 0.000 0.918 102 N CB 2.807 41.278 38.487 -0.027 0.000 1.152 102 N HN 0.466 8.853 8.380 0.012 0.000 0.485 103 L N 5.183 126.333 121.223 -0.122 0.000 2.325 103 L HA 0.580 nan 4.340 nan 0.000 0.281 103 L C -1.939 174.886 176.870 -0.074 0.000 1.004 103 L CA -0.588 54.182 54.840 -0.117 0.000 0.823 103 L CB 2.218 44.146 42.059 -0.219 0.000 1.236 103 L HN 0.975 9.114 8.230 -0.152 0.000 0.415 104 R N 3.275 123.751 120.500 -0.040 0.000 2.422 104 R HA 0.588 nan 4.340 nan 0.000 0.307 104 R C -2.895 173.403 176.300 -0.004 0.000 1.004 104 R CA -3.195 52.895 56.100 -0.016 0.000 0.882 104 R CB 2.025 32.319 30.300 -0.011 0.000 1.164 104 R HN 0.771 9.018 8.270 -0.038 0.000 0.489 105 P HA 0.568 nan 4.420 nan 0.000 0.290 105 P C -1.997 175.301 177.300 -0.004 0.000 1.276 105 P CA -1.055 62.052 63.100 0.012 0.000 0.808 105 P CB 0.701 32.423 31.700 0.038 0.000 0.966 106 A N 4.167 126.974 122.820 -0.021 0.000 2.304 106 A HA 0.412 nan 4.320 nan 0.000 0.314 106 A C -2.136 175.396 177.584 -0.087 0.000 1.187 106 A CA -1.143 50.872 52.037 -0.038 0.000 0.810 106 A CB 2.678 21.666 19.000 -0.019 0.000 1.183 106 A HN 0.815 8.955 8.150 -0.016 0.000 0.487 107 K N 3.527 123.823 120.400 -0.173 0.000 2.468 107 K HA 0.512 nan 4.320 nan 0.000 0.252 107 K C -1.497 174.877 176.600 -0.376 0.000 0.932 107 K CA -1.237 54.863 56.287 -0.311 0.000 0.794 107 K CB 3.805 35.998 32.500 -0.511 0.000 1.241 107 K HN 0.146 8.302 8.250 -0.157 0.000 0.428 108 V N 6.859 126.613 119.914 -0.266 0.000 2.304 108 V HA 0.174 nan 4.120 nan 0.000 0.262 108 V C -0.782 175.203 176.094 -0.181 0.000 1.061 108 V CA -0.750 61.448 62.300 -0.169 0.000 0.872 108 V CB -0.879 30.903 31.823 -0.068 0.000 1.077 108 V HN 0.449 8.406 8.190 -0.203 0.111 0.480 109 F N 8.063 128.027 119.950 0.024 0.000 2.563 109 F HA 0.004 nan 4.527 nan 0.000 0.363 109 F C -1.283 174.526 175.800 0.015 0.000 1.123 109 F CA -1.979 56.034 58.000 0.021 0.000 1.307 109 F CB -0.530 38.487 39.000 0.028 0.000 1.115 109 F HN -0.321 7.856 8.300 -0.205 0.000 0.592 110 P HA -0.284 nan 4.420 nan 0.000 0.261 110 P C -0.704 176.656 177.300 0.100 0.000 1.183 110 P CA 1.242 64.407 63.100 0.109 0.000 0.761 110 P CB -0.601 31.152 31.700 0.088 0.000 0.785 111 G N 1.772 110.614 108.800 0.070 0.000 2.213 111 G HA2 -0.400 nan 3.960 nan 0.000 0.236 111 G HA3 -0.400 nan 3.960 nan 0.000 0.236 111 G C -0.349 174.591 174.900 0.065 0.000 0.991 111 G CA 0.412 45.547 45.100 0.059 0.000 0.629 111 G HN 0.115 8.825 8.290 0.058 -0.385 0.517 112 L N -1.318 119.957 121.223 0.087 0.000 2.910 112 L HA 0.083 nan 4.340 nan 0.000 0.252 112 L C 0.655 177.561 176.870 0.060 0.000 1.195 112 L CA -0.666 54.224 54.840 0.084 0.000 1.003 112 L CB -0.539 41.599 42.059 0.132 0.000 1.328 112 L HN -0.486 7.736 8.230 0.105 0.071 0.540 113 E N 0.719 120.946 120.200 0.044 0.000 2.209 113 E HA -0.364 nan 4.350 nan 0.000 0.196 113 E C 1.783 178.398 176.600 0.025 0.000 0.993 113 E CA 3.717 60.133 56.400 0.027 0.000 0.819 113 E CB -1.230 28.482 29.700 0.019 0.000 0.745 113 E HN 0.453 8.782 8.360 0.046 0.059 0.477 114 R N -1.239 119.278 120.500 0.028 0.000 2.170 114 R HA -0.243 nan 4.340 nan 0.000 0.242 114 R C 0.909 177.223 176.300 0.023 0.000 1.145 114 R CA 2.390 58.505 56.100 0.024 0.000 0.984 114 R CB -0.920 29.395 30.300 0.025 0.000 0.869 114 R HN 0.087 8.349 8.270 0.033 0.027 0.455 115 L N -2.649 118.591 121.223 0.029 0.000 2.446 115 L HA 0.063 nan 4.340 nan 0.000 0.219 115 L C 0.875 177.759 176.870 0.022 0.000 1.116 115 L CA -0.024 54.832 54.840 0.027 0.000 0.844 115 L CB 0.110 42.190 42.059 0.036 0.000 0.970 115 L HN -0.215 7.890 8.230 0.036 0.146 0.457 116 S N 1.547 117.259 115.700 0.020 0.000 2.560 116 S HA -0.037 nan 4.470 nan 0.000 0.284 116 S C -0.861 173.747 174.600 0.013 0.000 1.327 116 S CA -0.710 57.499 58.200 0.015 0.000 1.055 116 S CB 0.722 63.929 63.200 0.012 0.000 0.868 116 S HN -0.567 7.597 8.310 0.022 0.160 0.506 117 P HA -0.033 nan 4.420 nan 0.000 0.225 117 P C -0.994 176.311 177.300 0.009 0.000 1.148 117 P CA 1.079 64.185 63.100 0.010 0.000 0.779 117 P CB 0.160 31.865 31.700 0.009 0.000 0.780 118 L N -1.148 120.081 121.223 0.010 0.000 2.399 118 L HA 0.178 nan 4.340 nan 0.000 0.265 118 L C 0.124 176.999 176.870 0.008 0.000 1.089 118 L CA -1.157 53.689 54.840 0.009 0.000 0.802 118 L CB 0.744 42.809 42.059 0.011 0.000 1.180 118 L HN -0.597 7.579 8.230 0.010 0.060 0.454 119 K N 1.144 121.548 120.400 0.007 0.000 2.414 119 K HA -0.149 nan 4.320 nan 0.000 0.272 119 K C 0.822 177.425 176.600 0.005 0.000 0.993 119 K CA 0.429 56.719 56.287 0.006 0.000 0.964 119 K CB 0.683 33.186 32.500 0.004 0.000 0.925 119 K HN -0.113 8.141 8.250 0.007 0.000 0.487 120 E N 4.309 124.513 120.200 0.006 0.000 2.136 120 E HA -0.474 nan 4.350 nan 0.000 0.208 120 E C 1.697 178.298 176.600 0.002 0.000 1.035 120 E CA 3.739 60.143 56.400 0.006 0.000 0.838 120 E CB -0.048 29.656 29.700 0.007 0.000 0.748 120 E HN 0.568 8.932 8.360 0.007 0.000 0.459 121 E N -3.588 116.612 120.200 -0.000 0.000 2.153 121 E HA -0.232 nan 4.350 nan 0.000 0.194 121 E C 1.716 178.311 176.600 -0.009 0.000 0.988 121 E CA 2.425 58.822 56.400 -0.005 0.000 0.811 121 E CB -0.602 29.094 29.700 -0.006 0.000 0.746 121 E HN 0.502 8.850 8.360 0.001 0.013 0.466 122 I N -1.790 118.777 120.570 -0.006 0.000 2.585 122 I HA -0.205 nan 4.170 nan 0.000 0.254 122 I C 0.615 176.728 176.117 -0.007 0.000 1.129 122 I CA 1.878 63.174 61.300 -0.007 0.000 1.455 122 I CB 0.331 38.331 38.000 0.001 0.000 1.111 122 I HN -0.354 7.732 8.210 -0.002 0.123 0.433 123 A N -1.866 120.952 122.820 -0.003 0.000 2.014 123 A HA -0.162 nan 4.320 nan 0.000 0.218 123 A C -0.207 177.370 177.584 -0.012 0.000 1.163 123 A CA 1.171 53.205 52.037 -0.005 0.000 0.652 123 A CB 0.002 19.003 19.000 0.001 0.000 0.808 123 A HN -0.404 7.746 8.150 -0.001 0.000 0.449 124 R N -0.360 120.134 120.500 -0.010 0.000 2.458 124 R HA -0.226 nan 4.340 nan 0.000 0.303 124 R C 0.159 176.445 176.300 -0.023 0.000 1.013 124 R CA 1.689 57.782 56.100 -0.011 0.000 1.026 124 R CB -0.006 30.290 30.300 -0.007 0.000 0.948 124 R HN -0.456 7.779 8.270 -0.008 0.031 0.417 125 G N 3.085 111.869 108.800 -0.026 0.000 2.143 125 G HA2 -0.427 nan 3.960 nan 0.000 0.249 125 G HA3 -0.427 nan 3.960 nan 0.000 0.249 125 G C -0.933 173.938 174.900 -0.048 0.000 0.981 125 G CA -0.206 44.873 45.100 -0.035 0.000 0.665 125 G HN 0.280 8.557 8.290 -0.021 0.000 0.528 126 V N 0.925 120.809 119.914 -0.049 0.000 2.655 126 V HA -0.160 nan 4.120 nan 0.000 0.300 126 V C -1.216 174.836 176.094 -0.070 0.000 1.044 126 V CA 1.343 63.617 62.300 -0.043 0.000 1.095 126 V CB 0.151 31.957 31.823 -0.029 0.000 0.952 126 V HN -0.528 7.596 8.190 -0.045 0.040 0.485 127 D N 6.767 127.141 120.400 -0.042 0.000 2.362 127 D HA 0.215 nan 4.640 nan 0.000 0.232 127 D C -2.495 173.804 176.300 -0.002 0.000 1.329 127 D CA 0.355 54.322 54.000 -0.054 0.000 0.944 127 D CB 2.113 42.877 40.800 -0.059 0.000 1.471 127 D HN 0.152 8.515 8.370 -0.012 0.000 0.533 128 V N 4.888 124.807 119.914 0.008 0.000 2.789 128 V HA 0.850 nan 4.120 nan 0.000 0.311 128 V C -3.079 173.025 176.094 0.016 0.000 1.073 128 V CA -2.137 60.186 62.300 0.038 0.000 0.921 128 V CB 4.378 36.249 31.823 0.079 0.000 1.009 128 V HN 0.690 8.872 8.190 -0.014 0.000 0.426 129 L N 8.238 129.471 121.223 0.017 0.000 2.294 129 L HA 0.815 nan 4.340 nan 0.000 0.283 129 L C -2.125 174.734 176.870 -0.019 0.000 1.015 129 L CA -1.334 53.510 54.840 0.006 0.000 0.831 129 L CB 2.444 44.518 42.059 0.025 0.000 1.217 129 L HN 0.605 8.852 8.230 0.028 0.000 0.420 130 I N 8.310 128.865 120.570 -0.025 0.000 2.325 130 I HA 0.368 nan 4.170 nan 0.000 0.291 130 I C -1.219 174.880 176.117 -0.030 0.000 1.019 130 I CA -2.020 59.259 61.300 -0.035 0.000 1.302 130 I CB -0.608 37.375 38.000 -0.030 0.000 1.401 130 I HN 0.563 8.762 8.210 -0.018 0.000 0.485 131 V N 8.889 128.785 119.914 -0.029 0.000 2.347 131 V HA 0.477 nan 4.120 nan 0.000 0.280 131 V C -1.991 174.118 176.094 0.024 0.000 1.021 131 V CA -1.407 60.881 62.300 -0.019 0.000 0.847 131 V CB 0.084 31.884 31.823 -0.037 0.000 0.990 131 V HN 1.068 9.237 8.190 -0.035 0.000 0.444 132 R N 7.070 127.593 120.500 0.038 0.000 2.494 132 R HA 0.613 nan 4.340 nan 0.000 0.305 132 R C -1.669 174.702 176.300 0.118 0.000 0.959 132 R CA -1.893 54.252 56.100 0.075 0.000 0.864 132 R CB 3.765 34.103 30.300 0.064 0.000 1.159 132 R HN 0.693 8.973 8.270 0.017 0.000 0.446 133 E N 6.059 126.362 120.200 0.173 0.000 2.344 133 E HA -0.081 nan 4.350 nan 0.000 0.270 133 E C -0.955 175.784 176.600 0.232 0.000 1.021 133 E CA 0.868 57.409 56.400 0.236 0.000 0.887 133 E CB 0.422 30.309 29.700 0.311 0.000 0.997 133 E HN -0.176 8.282 8.360 0.164 0.000 0.429 134 L N 4.446 125.806 121.223 0.228 0.000 2.515 134 L HA 0.196 nan 4.340 nan 0.000 0.223 134 L C 0.578 177.578 176.870 0.215 0.000 1.079 134 L CA 0.481 55.447 54.840 0.210 0.000 0.857 134 L CB 1.345 43.480 42.059 0.127 0.000 1.050 134 L HN 0.095 8.472 8.230 0.245 0.000 0.476 135 T N -7.789 106.858 114.554 0.154 0.000 3.001 135 T HA 0.221 nan 4.350 nan 0.000 0.251 135 T C 0.350 174.928 174.700 -0.204 0.000 1.040 135 T CA -0.238 61.789 62.100 -0.122 0.000 0.985 135 T CB 1.230 70.063 68.868 -0.059 0.000 1.011 135 T HN -0.501 8.256 8.240 0.220 -0.384 0.509 136 G N 0.978 109.901 108.800 0.205 0.000 3.247 136 G HA2 0.513 nan 3.960 nan 0.000 0.226 136 G HA3 0.513 nan 3.960 nan 0.000 0.226 136 G C -1.442 173.525 174.900 0.112 0.000 1.220 136 G CA -1.466 43.745 45.100 0.185 0.000 0.875 136 G HN -0.626 8.227 8.290 0.305 -0.380 0.606 137 G N -0.626 107.869 108.800 -0.509 0.000 2.642 137 G HA2 -0.363 nan 3.960 nan 0.000 0.231 137 G HA3 -0.363 nan 3.960 nan 0.000 0.231 137 G C 0.421 175.118 174.900 -0.338 0.000 1.338 137 G CA -0.128 44.585 45.100 -0.645 0.000 0.883 137 G HN -0.609 7.237 8.290 -0.739 0.000 0.570 138 I N 2.032 122.384 120.570 -0.363 0.000 2.614 138 I HA -0.272 nan 4.170 nan 0.000 0.258 138 I C 1.615 177.632 176.117 -0.166 0.000 1.189 138 I CA 2.341 63.496 61.300 -0.241 0.000 1.462 138 I CB 0.096 37.964 38.000 -0.219 0.000 1.092 138 I HN -0.053 8.124 8.210 -0.432 -0.225 0.442 139 Y N -1.422 118.660 120.300 -0.364 0.000 2.333 139 Y HA -0.284 nan 4.550 nan 0.000 0.290 139 Y C 1.645 177.000 175.900 -0.908 0.000 1.144 139 Y CA 1.178 58.880 58.100 -0.663 0.000 1.228 139 Y CB -0.906 37.021 38.460 -0.888 0.000 0.985 139 Y HN -0.000 7.970 8.280 -0.469 0.029 0.542 140 F N -4.239 115.749 119.950 0.063 0.000 2.706 140 F HA 0.181 nan 4.527 nan 0.000 0.313 140 F C 0.646 176.427 175.800 -0.033 0.000 1.096 140 F CA -0.431 57.575 58.000 0.010 0.000 1.219 140 F CB 1.024 40.027 39.000 0.006 0.000 1.051 140 F HN -0.648 7.499 8.300 -0.185 0.041 0.568 141 G N 0.796 109.605 108.800 0.015 0.000 2.483 141 G HA2 -0.117 nan 3.960 nan 0.000 0.248 141 G HA3 -0.117 nan 3.960 nan 0.000 0.248 141 G C -1.375 173.526 174.900 0.001 0.000 1.248 141 G CA -0.218 44.874 45.100 -0.014 0.000 0.838 141 G HN -0.689 7.443 8.290 -0.052 0.127 0.566 142 E N 0.299 120.508 120.200 0.015 0.000 2.248 142 E HA 0.405 nan 4.350 nan 0.000 0.267 142 E C -1.308 175.320 176.600 0.047 0.000 0.877 142 E CA -3.346 53.076 56.400 0.036 0.000 0.759 142 E CB 2.171 31.894 29.700 0.038 0.000 1.182 142 E HN -0.045 8.318 8.360 0.005 0.000 0.418 143 P HA 0.484 nan 4.420 nan 0.000 0.276 143 P C -1.811 175.591 177.300 0.171 0.000 1.252 143 P CA -0.451 62.751 63.100 0.170 0.000 0.802 143 P CB 1.132 32.979 31.700 0.245 0.000 1.035 144 R N -3.799 116.745 120.500 0.073 0.000 2.663 144 R HA 0.745 nan 4.340 nan 0.000 0.267 144 R C -1.333 174.557 176.300 -0.683 0.000 1.038 144 R CA -1.332 54.579 56.100 -0.314 0.000 0.886 144 R CB 3.279 33.457 30.300 -0.203 0.000 1.249 144 R HN 0.163 8.518 8.270 0.143 0.000 0.463 145 G N -1.385 106.550 108.800 -1.442 0.000 2.320 145 G HA2 0.044 nan 3.960 nan 0.000 0.296 145 G HA3 0.044 nan 3.960 nan 0.000 0.296 145 G C -3.400 170.568 174.900 -1.554 0.000 1.306 145 G CA 0.513 44.773 45.100 -1.401 0.000 0.836 145 G HN 0.177 7.595 8.290 -1.453 0.000 0.517 146 M N -1.102 117.966 119.600 -0.887 0.000 2.471 146 M HA 0.686 nan 4.480 nan 0.000 0.284 146 M C -2.130 174.163 176.300 -0.012 0.000 1.203 146 M CA -0.677 54.414 55.300 -0.348 0.000 0.915 146 M CB 3.185 35.652 32.600 -0.221 0.000 1.734 146 M HN -0.076 7.858 8.290 -0.594 0.000 0.485 147 S N 3.814 119.604 115.700 0.148 0.000 2.840 147 S HA 0.360 nan 4.470 nan 0.000 0.307 147 S C -0.387 174.268 174.600 0.091 0.000 1.180 147 S CA -0.482 57.808 58.200 0.150 0.000 0.846 147 S CB 1.656 64.993 63.200 0.227 0.000 1.233 147 S HN 0.661 9.070 8.310 0.166 0.000 0.548 148 E N 0.574 120.816 120.200 0.069 0.000 2.110 148 E HA -0.144 nan 4.350 nan 0.000 0.193 148 E C -0.225 176.407 176.600 0.053 0.000 0.988 148 E CA 1.290 57.717 56.400 0.046 0.000 0.804 148 E CB -0.087 29.634 29.700 0.035 0.000 0.745 148 E HN 0.588 8.990 8.360 0.070 0.000 0.458 149 A N -1.739 121.123 122.820 0.070 0.000 1.935 149 A HA -0.064 nan 4.320 nan 0.000 0.214 149 A C -0.593 177.043 177.584 0.087 0.000 1.178 149 A CA 0.697 52.772 52.037 0.064 0.000 0.640 149 A CB 0.839 19.869 19.000 0.050 0.000 0.825 149 A HN 0.061 8.236 8.150 0.082 0.025 0.447 150 E N -5.661 114.629 120.200 0.150 0.000 2.439 150 E HA 0.189 nan 4.350 nan 0.000 0.279 150 E C -2.674 174.104 176.600 0.296 0.000 1.077 150 E CA -1.156 55.361 56.400 0.195 0.000 0.849 150 E CB 1.954 31.767 29.700 0.189 0.000 1.408 150 E HN -0.567 7.902 8.360 0.181 0.000 0.457 151 A N -0.757 122.224 122.820 0.269 0.000 2.475 151 A HA 0.788 nan 4.320 nan 0.000 0.301 151 A C -2.156 175.576 177.584 0.247 0.000 1.059 151 A CA -0.810 51.292 52.037 0.109 0.000 0.710 151 A CB 2.016 20.986 19.000 -0.050 0.000 1.288 151 A HN 0.179 8.461 8.150 0.221 0.000 0.408 152 W N 0.408 121.700 121.300 -0.014 0.000 3.107 152 W HA 0.327 nan 4.660 nan 0.000 0.331 152 W C -2.911 173.596 176.519 -0.020 0.000 1.204 152 W CA -1.452 55.883 57.345 -0.017 0.000 1.184 152 W CB 1.890 31.340 29.460 -0.017 0.000 1.421 152 W HN 0.642 8.393 8.180 -0.715 0.000 0.544 153 N N -0.783 117.956 118.700 0.064 0.000 2.504 153 N HA 0.186 nan 4.740 nan 0.000 0.268 153 N C -1.838 173.687 175.510 0.026 0.000 1.184 153 N CA 0.192 53.231 53.050 -0.019 0.000 0.875 153 N CB 3.732 42.184 38.487 -0.058 0.000 1.630 153 N HN -0.065 8.408 8.380 0.155 0.000 0.486 154 T N 2.031 116.582 114.554 -0.005 0.000 2.809 154 T HA 0.152 nan 4.350 nan 0.000 0.284 154 T C -1.178 173.473 174.700 -0.082 0.000 0.992 154 T CA -0.458 61.632 62.100 -0.017 0.000 0.957 154 T CB 1.615 70.486 68.868 0.005 0.000 0.942 154 T HN 0.035 8.259 8.240 -0.027 0.000 0.439 155 E N 6.367 126.507 120.200 -0.100 0.000 2.052 155 E HA -0.042 nan 4.350 nan 0.000 0.283 155 E C -1.411 175.097 176.600 -0.152 0.000 1.071 155 E CA -0.594 55.705 56.400 -0.169 0.000 0.851 155 E CB 0.521 30.130 29.700 -0.153 0.000 1.066 155 E HN 0.296 8.617 8.360 -0.067 0.000 0.396 156 R N 5.913 126.275 120.500 -0.230 0.000 2.670 156 R HA 0.299 nan 4.340 nan 0.000 0.289 156 R C -1.955 174.174 176.300 -0.285 0.000 0.965 156 R CA -0.705 55.290 56.100 -0.174 0.000 0.899 156 R CB 2.633 32.858 30.300 -0.124 0.000 1.173 156 R HN -0.164 7.919 8.270 -0.313 0.000 0.456 157 Y N -0.107 120.205 120.300 0.019 0.000 2.482 157 Y HA 0.264 nan 4.550 nan 0.000 0.334 157 Y C -0.816 175.150 175.900 0.109 0.000 1.091 157 Y CA -0.910 57.261 58.100 0.119 0.000 1.027 157 Y CB 3.115 41.744 38.460 0.281 0.000 1.306 157 Y HN -0.072 8.229 8.280 0.034 0.000 0.446 158 S N 2.805 118.723 115.700 0.364 0.000 2.651 158 S HA 0.471 nan 4.470 nan 0.000 0.291 158 S C 0.078 174.925 174.600 0.412 0.000 1.141 158 S CA -1.314 57.063 58.200 0.296 0.000 1.027 158 S CB 2.642 65.936 63.200 0.157 0.000 1.043 158 S HN 0.452 9.274 8.310 0.389 -0.279 0.530 159 K N 2.079 122.727 120.400 0.413 0.000 2.044 159 K HA -0.205 nan 4.320 nan 0.000 0.210 159 K C -0.032 176.562 176.600 -0.011 0.000 1.049 159 K CA 4.617 60.986 56.287 0.138 0.000 0.927 159 K CB -1.691 30.867 32.500 0.098 0.000 0.713 159 K HN 0.671 9.178 8.250 0.428 0.000 0.443 160 P HA -0.258 nan 4.420 nan 0.000 0.215 160 P C 1.592 178.820 177.300 -0.121 0.000 1.157 160 P CA 3.314 66.374 63.100 -0.066 0.000 0.874 160 P CB -0.342 31.333 31.700 -0.042 0.000 0.790 161 E N -2.260 117.917 120.200 -0.037 0.000 2.085 161 E HA -0.380 nan 4.350 nan 0.000 0.194 161 E C 2.584 179.091 176.600 -0.155 0.000 0.994 161 E CA 3.152 59.537 56.400 -0.024 0.000 0.801 161 E CB -0.260 29.589 29.700 0.247 0.000 0.743 161 E HN -0.630 7.757 8.360 0.044 0.000 0.453 162 V N -0.766 119.004 119.914 -0.240 0.000 2.407 162 V HA -0.337 nan 4.120 nan 0.000 0.245 162 V C 2.058 177.852 176.094 -0.500 0.000 1.041 162 V CA 4.038 65.978 62.300 -0.600 0.000 1.040 162 V CB -0.751 30.653 31.823 -0.699 0.000 0.671 162 V HN -0.569 7.547 8.190 -0.109 0.008 0.455 163 E N -0.573 119.434 120.200 -0.322 0.000 2.049 163 E HA -0.458 nan 4.350 nan 0.000 0.198 163 E C 2.361 178.854 176.600 -0.178 0.000 1.007 163 E CA 3.672 59.940 56.400 -0.219 0.000 0.809 163 E CB -0.299 29.309 29.700 -0.153 0.000 0.749 163 E HN 0.031 8.229 8.360 -0.271 0.000 0.450 164 R N -2.878 117.476 120.500 -0.243 0.000 2.075 164 R HA -0.201 nan 4.340 nan 0.000 0.232 164 R C 2.232 178.470 176.300 -0.103 0.000 1.126 164 R CA 2.966 58.901 56.100 -0.275 0.000 0.963 164 R CB -0.403 29.440 30.300 -0.762 0.000 0.858 164 R HN 0.012 8.115 8.270 -0.278 0.000 0.435 165 V N -0.373 119.475 119.914 -0.110 0.000 2.515 165 V HA -0.206 nan 4.120 nan 0.000 0.250 165 V C 1.210 177.272 176.094 -0.053 0.000 1.058 165 V CA 2.664 64.992 62.300 0.046 0.000 1.064 165 V CB -0.825 31.040 31.823 0.069 0.000 0.675 165 V HN -0.624 7.435 8.190 -0.219 0.000 0.461 166 A N -0.372 122.349 122.820 -0.164 0.000 1.930 166 A HA -0.284 nan 4.320 nan 0.000 0.217 166 A C 1.890 179.425 177.584 -0.081 0.000 1.175 166 A CA 3.240 55.166 52.037 -0.184 0.000 0.627 166 A CB -0.677 18.225 19.000 -0.163 0.000 0.815 166 A HN -0.173 7.825 8.150 -0.225 0.016 0.443 167 R N -2.382 118.122 120.500 0.008 0.000 2.096 167 R HA -0.307 nan 4.340 nan 0.000 0.235 167 R C 2.081 178.374 176.300 -0.011 0.000 1.127 167 R CA 3.516 59.626 56.100 0.017 0.000 0.968 167 R CB 0.000 30.373 30.300 0.122 0.000 0.861 167 R HN -0.234 8.032 8.270 -0.006 0.000 0.440 168 V N -2.923 117.010 119.914 0.031 0.000 2.667 168 V HA -0.107 nan 4.120 nan 0.000 0.252 168 V C 1.171 177.237 176.094 -0.047 0.000 1.065 168 V CA 2.869 65.185 62.300 0.026 0.000 1.083 168 V CB -1.003 30.845 31.823 0.042 0.000 0.692 168 V HN -0.592 7.638 8.190 0.067 0.000 0.468 169 A N 1.601 124.337 122.820 -0.140 0.000 1.858 169 A HA -0.272 nan 4.320 nan 0.000 0.216 169 A C 1.657 179.068 177.584 -0.288 0.000 1.190 169 A CA 3.207 55.099 52.037 -0.243 0.000 0.617 169 A CB -0.785 17.973 19.000 -0.403 0.000 0.827 169 A HN -0.413 7.557 8.150 -0.137 0.099 0.443 170 F N -1.965 117.819 119.950 -0.276 0.000 2.095 170 F HA -0.401 nan 4.527 nan 0.000 0.298 170 F C 2.532 178.189 175.800 -0.239 0.000 1.104 170 F CA 3.693 61.450 58.000 -0.405 0.000 1.232 170 F CB -0.534 37.822 39.000 -1.072 0.000 0.987 170 F HN 0.060 8.083 8.300 -0.462 0.000 0.475 171 E N -1.905 118.287 120.200 -0.015 0.000 2.106 171 E HA -0.351 nan 4.350 nan 0.000 0.192 171 E C 2.591 179.243 176.600 0.086 0.000 0.984 171 E CA 2.599 59.048 56.400 0.080 0.000 0.806 171 E CB -0.555 29.207 29.700 0.103 0.000 0.750 171 E HN -0.065 8.254 8.360 -0.069 0.000 0.458 172 A N -1.089 121.773 122.820 0.070 0.000 1.898 172 A HA -0.150 nan 4.320 nan 0.000 0.216 172 A C 2.400 180.035 177.584 0.084 0.000 1.181 172 A CA 2.622 54.733 52.037 0.123 0.000 0.620 172 A CB -0.712 18.351 19.000 0.104 0.000 0.819 172 A HN 0.219 8.177 8.150 0.022 0.205 0.442 173 A N -1.191 121.653 122.820 0.039 0.000 1.940 173 A HA -0.319 nan 4.320 nan 0.000 0.219 173 A C 1.942 179.564 177.584 0.063 0.000 1.176 173 A CA 2.734 54.797 52.037 0.043 0.000 0.631 173 A CB -0.817 18.193 19.000 0.016 0.000 0.814 173 A HN 0.332 8.482 8.150 0.001 0.000 0.446 174 R N -3.291 117.255 120.500 0.076 0.000 2.120 174 R HA -0.320 nan 4.340 nan 0.000 0.234 174 R C 2.349 178.682 176.300 0.055 0.000 1.123 174 R CA 3.484 59.629 56.100 0.076 0.000 0.975 174 R CB -0.106 30.252 30.300 0.096 0.000 0.866 174 R HN -0.171 8.042 8.270 0.083 0.107 0.446 175 K N -3.051 117.377 120.400 0.047 0.000 2.459 175 K HA -0.139 nan 4.320 nan 0.000 0.193 175 K C 1.011 177.627 176.600 0.026 0.000 1.030 175 K CA 1.588 57.887 56.287 0.020 0.000 1.026 175 K CB -0.032 32.454 32.500 -0.022 0.000 0.809 175 K HN -0.435 7.726 8.250 0.057 0.124 0.504 176 R N -1.678 118.850 120.500 0.047 0.000 2.228 176 R HA 0.160 nan 4.340 nan 0.000 0.117 176 R C 0.841 177.180 176.300 0.065 0.000 1.672 176 R CA 0.029 56.161 56.100 0.053 0.000 1.446 176 R CB 1.007 31.346 30.300 0.063 0.000 1.215 176 R HN -0.386 7.737 8.270 0.055 0.179 0.451 177 R N -0.719 119.836 120.500 0.090 0.000 2.546 177 R HA 0.181 nan 4.340 nan 0.000 0.320 177 R C -1.016 175.405 176.300 0.202 0.000 1.021 177 R CA -0.348 55.831 56.100 0.131 0.000 1.088 177 R CB 0.732 31.107 30.300 0.125 0.000 1.278 177 R HN -0.066 8.669 8.270 0.092 -0.410 0.557 178 K N -5.437 115.023 120.400 0.101 0.000 3.069 178 K HA -0.469 nan 4.320 nan 0.000 0.267 178 K C -1.522 174.957 176.600 -0.202 0.000 1.082 178 K CA 1.384 57.665 56.287 -0.010 0.000 0.782 178 K CB -3.084 29.386 32.500 -0.051 0.000 1.230 178 K HN 0.037 8.286 8.250 0.086 0.052 0.488 179 H N -2.800 116.294 119.070 0.041 0.000 2.658 179 H HA 0.590 nan 4.556 nan 0.000 0.337 179 H C -1.943 173.386 175.328 0.002 0.000 1.009 179 H CA -0.512 55.556 56.048 0.034 0.000 1.231 179 H CB 3.290 33.072 29.762 0.033 0.000 1.508 179 H HN -0.669 7.970 8.280 0.160 -0.263 0.517 180 V N 4.776 124.702 119.914 0.021 0.000 2.513 180 V HA 0.548 nan 4.120 nan 0.000 0.299 180 V C -1.462 174.592 176.094 -0.066 0.000 1.035 180 V CA -0.986 61.253 62.300 -0.101 0.000 0.889 180 V CB 2.273 33.870 31.823 -0.378 0.000 0.988 180 V HN 0.928 9.018 8.190 0.011 0.107 0.440 181 V N 7.761 127.631 119.914 -0.074 0.000 2.334 181 V HA 0.492 nan 4.120 nan 0.000 0.281 181 V C -1.415 174.618 176.094 -0.103 0.000 1.016 181 V CA -1.731 60.519 62.300 -0.083 0.000 0.832 181 V CB 0.896 32.668 31.823 -0.084 0.000 0.999 181 V HN 0.718 8.862 8.190 -0.077 0.000 0.439 182 S N 6.770 122.420 115.700 -0.084 0.000 2.525 182 S HA 0.684 nan 4.470 nan 0.000 0.278 182 S C -1.531 173.149 174.600 0.134 0.000 1.234 182 S CA -1.108 57.153 58.200 0.101 0.000 1.058 182 S CB 1.611 64.958 63.200 0.244 0.000 0.983 182 S HN 0.133 8.325 8.310 -0.196 0.000 0.495 183 V N 5.944 125.916 119.914 0.096 0.000 2.459 183 V HA 0.671 nan 4.120 nan 0.000 0.295 183 V C -1.519 174.581 176.094 0.009 0.000 1.029 183 V CA -1.155 61.163 62.300 0.029 0.000 0.874 183 V CB 1.644 33.447 31.823 -0.033 0.000 0.985 183 V HN 0.350 8.608 8.190 0.113 0.000 0.438 184 D N 6.625 127.087 120.400 0.104 0.000 2.812 184 D HA 0.316 nan 4.640 nan 0.000 0.318 184 D C -2.333 174.197 176.300 0.383 0.000 1.234 184 D CA -0.754 53.352 54.000 0.176 0.000 0.989 184 D CB 3.339 44.209 40.800 0.116 0.000 1.442 184 D HN 0.629 9.063 8.370 0.106 0.000 0.537 185 K N -1.347 119.274 120.400 0.370 0.000 3.237 185 K HA 0.357 nan 4.320 nan 0.000 0.197 185 K C -0.158 176.574 176.600 0.219 0.000 1.133 185 K CA -2.064 54.401 56.287 0.296 0.000 0.944 185 K CB -1.021 31.643 32.500 0.274 0.000 0.952 185 K HN 0.190 8.602 8.250 0.270 0.000 0.515 186 A N 0.234 123.261 122.820 0.345 0.000 2.066 186 A HA -0.149 nan 4.320 nan 0.000 0.218 186 A C 0.059 177.745 177.584 0.169 0.000 1.157 186 A CA 2.559 54.754 52.037 0.263 0.000 0.670 186 A CB -0.408 18.760 19.000 0.280 0.000 0.804 186 A HN -0.267 8.467 8.150 0.537 -0.262 0.453 187 N N -5.072 113.652 118.700 0.040 0.000 2.461 187 N HA -0.092 nan 4.740 nan 0.000 0.188 187 N C -0.184 175.269 175.510 -0.094 0.000 1.134 187 N CA 0.943 53.932 53.050 -0.101 0.000 0.878 187 N CB -0.305 37.953 38.487 -0.381 0.000 0.972 187 N HN -0.172 8.152 8.380 -0.040 0.032 0.456 188 V N -3.261 116.619 119.914 -0.057 0.000 3.305 188 V HA 0.147 nan 4.120 nan 0.000 0.247 188 V C -0.443 175.659 176.094 0.014 0.000 1.426 188 V CA 1.282 63.565 62.300 -0.029 0.000 1.162 188 V CB 2.011 33.810 31.823 -0.040 0.000 0.961 188 V HN -0.595 7.528 8.190 -0.032 0.048 0.449 189 L N -1.688 119.561 121.223 0.044 0.000 2.329 189 L HA 0.370 nan 4.340 nan 0.000 0.279 189 L C 0.375 177.295 176.870 0.083 0.000 1.014 189 L CA -1.068 53.806 54.840 0.057 0.000 0.814 189 L CB 1.700 43.797 42.059 0.063 0.000 1.257 189 L HN 0.069 8.331 8.230 0.054 0.000 0.424 190 E N 3.651 123.892 120.200 0.069 0.000 2.077 190 E HA -0.319 nan 4.350 nan 0.000 0.193 190 E C 1.882 178.563 176.600 0.135 0.000 0.989 190 E CA 3.532 59.983 56.400 0.084 0.000 0.800 190 E CB -0.603 29.119 29.700 0.037 0.000 0.746 190 E HN 0.604 8.992 8.360 0.047 0.000 0.452 191 V N -1.241 118.742 119.914 0.114 0.000 2.392 191 V HA -0.287 nan 4.120 nan 0.000 0.249 191 V C 2.360 178.618 176.094 0.273 0.000 1.059 191 V CA 4.305 66.718 62.300 0.189 0.000 1.051 191 V CB -1.184 30.718 31.823 0.132 0.000 0.658 191 V HN 0.179 8.411 8.190 0.070 0.000 0.455 192 G N -1.468 107.446 108.800 0.191 0.000 2.394 192 G HA2 -0.299 nan 3.960 nan 0.000 0.215 192 G HA3 -0.299 nan 3.960 nan 0.000 0.215 192 G C 0.962 176.014 174.900 0.255 0.000 1.165 192 G CA 1.884 47.108 45.100 0.206 0.000 0.784 192 G HN -0.620 7.636 8.290 0.142 0.120 0.535 193 E N 3.312 123.643 120.200 0.219 0.000 2.031 193 E HA -0.346 nan 4.350 nan 0.000 0.193 193 E C 1.721 178.454 176.600 0.222 0.000 0.994 193 E CA 2.727 59.240 56.400 0.187 0.000 0.800 193 E CB -0.021 29.775 29.700 0.159 0.000 0.752 193 E HN -0.374 8.102 8.360 0.193 0.000 0.447 194 F N 1.060 121.080 119.950 0.115 0.000 2.095 194 F HA -0.386 nan 4.527 nan 0.000 0.298 194 F C 1.339 177.216 175.800 0.128 0.000 1.104 194 F CA 3.657 61.721 58.000 0.107 0.000 1.232 194 F CB 0.219 39.288 39.000 0.116 0.000 0.987 194 F HN 0.017 8.554 8.300 0.394 0.000 0.475 195 W N -1.326 120.041 121.300 0.112 0.000 2.333 195 W HA -0.551 nan 4.660 nan 0.000 0.316 195 W C 1.545 178.022 176.519 -0.070 0.000 1.215 195 W CA 4.023 61.350 57.345 -0.030 0.000 1.278 195 W CB 0.041 29.501 29.460 -0.000 0.000 1.154 195 W HN 0.149 8.666 8.180 0.563 0.000 0.486 196 R N -0.793 119.868 120.500 0.269 0.000 2.097 196 R HA -0.557 nan 4.340 nan 0.000 0.236 196 R C 1.771 178.031 176.300 -0.067 0.000 1.135 196 R CA 4.196 60.337 56.100 0.068 0.000 0.934 196 R CB -0.018 30.239 30.300 -0.071 0.000 0.846 196 R HN -0.032 8.443 8.270 0.342 0.000 0.431 197 K N -3.539 116.813 120.400 -0.080 0.000 2.148 197 K HA -0.199 nan 4.320 nan 0.000 0.204 197 K C 2.476 178.973 176.600 -0.171 0.000 1.050 197 K CA 3.126 59.350 56.287 -0.104 0.000 0.942 197 K CB -0.619 31.836 32.500 -0.075 0.000 0.724 197 K HN -0.115 8.116 8.250 -0.031 0.000 0.446 198 T N 3.451 117.817 114.554 -0.312 0.000 2.737 198 T HA -0.177 nan 4.350 nan 0.000 0.265 198 T C 2.097 176.653 174.700 -0.240 0.000 1.038 198 T CA 4.765 66.648 62.100 -0.361 0.000 1.144 198 T CB -0.376 68.142 68.868 -0.583 0.000 0.866 198 T HN -0.171 7.850 8.240 -0.365 0.000 0.434 199 V N 1.920 121.692 119.914 -0.236 0.000 2.407 199 V HA -0.421 nan 4.120 nan 0.000 0.248 199 V C 1.959 178.126 176.094 0.121 0.000 1.055 199 V CA 4.351 66.611 62.300 -0.067 0.000 1.049 199 V CB -1.001 30.780 31.823 -0.070 0.000 0.662 199 V HN 0.187 8.184 8.190 -0.321 0.000 0.455 200 E N -0.520 119.752 120.200 0.119 0.000 2.047 200 E HA -0.366 nan 4.350 nan 0.000 0.191 200 E C 1.792 178.411 176.600 0.032 0.000 0.987 200 E CA 2.989 59.467 56.400 0.129 0.000 0.799 200 E CB -0.357 29.404 29.700 0.102 0.000 0.752 200 E HN 0.003 8.404 8.360 0.068 0.000 0.449 201 E N -0.665 119.521 120.200 -0.023 0.000 2.058 201 E HA -0.296 nan 4.350 nan 0.000 0.194 201 E C 2.961 179.531 176.600 -0.048 0.000 0.997 201 E CA 2.906 59.277 56.400 -0.048 0.000 0.801 201 E CB 0.139 29.793 29.700 -0.078 0.000 0.746 201 E HN -0.588 7.745 8.360 -0.045 0.000 0.450 202 V N -0.237 119.658 119.914 -0.030 0.000 2.332 202 V HA -0.355 nan 4.120 nan 0.000 0.248 202 V C 2.102 178.168 176.094 -0.047 0.000 1.055 202 V CA 4.018 66.326 62.300 0.013 0.000 1.038 202 V CB -0.702 31.165 31.823 0.073 0.000 0.651 202 V HN 0.347 8.512 8.190 -0.041 0.000 0.450 203 G N -2.984 105.735 108.800 -0.135 0.000 2.485 203 G HA2 -0.343 nan 3.960 nan 0.000 0.221 203 G HA3 -0.343 nan 3.960 nan 0.000 0.221 203 G C 1.143 175.883 174.900 -0.268 0.000 1.115 203 G CA 1.976 46.803 45.100 -0.456 0.000 0.751 203 G HN 0.267 8.453 8.290 0.016 0.114 0.567 204 R N 0.884 121.294 120.500 -0.150 0.000 2.152 204 R HA -0.256 nan 4.340 nan 0.000 0.232 204 R C 1.957 178.128 176.300 -0.215 0.000 1.117 204 R CA 1.927 57.943 56.100 -0.140 0.000 0.981 204 R CB -0.181 30.059 30.300 -0.101 0.000 0.870 204 R HN -0.527 7.527 8.270 -0.108 0.151 0.451 205 G N -3.239 105.369 108.800 -0.320 0.000 2.848 205 G HA2 -0.068 nan 3.960 nan 0.000 0.208 205 G HA3 -0.068 nan 3.960 nan 0.000 0.208 205 G C -1.109 173.275 174.900 -0.861 0.000 1.152 205 G CA 0.417 45.161 45.100 -0.594 0.000 0.789 205 G HN -0.118 8.007 8.290 -0.238 0.022 0.531 206 Y N -1.170 118.933 120.300 -0.329 0.000 2.495 206 Y HA 0.372 nan 4.550 nan 0.000 0.362 206 Y C -1.974 173.801 175.900 -0.209 0.000 0.956 206 Y CA -3.528 54.398 58.100 -0.291 0.000 1.127 206 Y CB -0.376 37.789 38.460 -0.491 0.000 1.173 206 Y HN -0.225 7.700 8.280 -0.276 0.190 0.639 207 P HA -0.174 nan 4.420 nan 0.000 0.228 207 P C -1.023 176.261 177.300 -0.026 0.000 1.151 207 P CA 1.823 64.889 63.100 -0.057 0.000 0.770 207 P CB -0.529 31.131 31.700 -0.068 0.000 0.786 208 D N -3.866 116.532 120.400 -0.003 0.000 2.340 208 D HA -0.034 nan 4.640 nan 0.000 0.217 208 D C -0.703 175.605 176.300 0.012 0.000 1.081 208 D CA -0.578 53.425 54.000 0.006 0.000 0.842 208 D CB 0.065 40.876 40.800 0.018 0.000 0.934 208 D HN 0.184 8.472 8.370 0.006 0.086 0.511 209 V N 0.655 120.586 119.914 0.029 0.000 2.638 209 V HA 0.164 nan 4.120 nan 0.000 0.306 209 V C -1.233 174.871 176.094 0.016 0.000 1.052 209 V CA -1.105 61.220 62.300 0.042 0.000 0.885 209 V CB 2.134 34.091 31.823 0.223 0.000 0.999 209 V HN -0.413 7.715 8.190 0.029 0.079 0.424 210 A N 7.411 130.159 122.820 -0.120 0.000 2.327 210 A HA 0.472 nan 4.320 nan 0.000 0.283 210 A C -2.263 175.334 177.584 0.020 0.000 1.127 210 A CA -0.903 51.076 52.037 -0.097 0.000 0.810 210 A CB 1.589 20.421 19.000 -0.280 0.000 1.066 210 A HN 0.722 8.706 8.150 -0.277 0.000 0.492 211 L N 1.672 122.929 121.223 0.057 0.000 2.385 211 L HA 0.725 nan 4.340 nan 0.000 0.273 211 L C -1.231 175.598 176.870 -0.068 0.000 0.990 211 L CA -0.808 54.047 54.840 0.025 0.000 0.821 211 L CB 3.347 45.474 42.059 0.113 0.000 1.279 211 L HN 0.109 8.364 8.230 0.043 0.000 0.412 212 E N 5.185 125.288 120.200 -0.161 0.000 2.423 212 E HA 0.399 nan 4.350 nan 0.000 0.269 212 E C -2.055 174.317 176.600 -0.380 0.000 0.948 212 E CA -1.590 54.712 56.400 -0.164 0.000 0.802 212 E CB 3.431 33.127 29.700 -0.006 0.000 1.339 212 E HN 0.647 8.918 8.360 -0.149 0.000 0.445 213 H N -2.272 116.800 119.070 0.004 0.000 2.806 213 H HA 0.631 nan 4.556 nan 0.000 0.367 213 H C -0.862 174.387 175.328 -0.132 0.000 1.136 213 H CA -0.417 55.607 56.048 -0.039 0.000 1.178 213 H CB 2.700 32.439 29.762 -0.038 0.000 1.718 213 H HN 0.128 8.437 8.280 0.049 0.000 0.540 214 Q N 0.245 120.013 119.800 -0.053 0.000 2.416 214 Q HA 0.302 nan 4.340 nan 0.000 0.281 214 Q C -1.838 174.030 176.000 -0.221 0.000 1.067 214 Q CA -1.382 54.320 55.803 -0.168 0.000 0.809 214 Q CB 4.939 33.671 28.738 -0.010 0.000 1.418 214 Q HN 0.522 8.802 8.270 0.017 0.000 0.411 215 Y N -0.660 119.670 120.300 0.051 0.000 2.301 215 Y HA 0.176 nan 4.550 nan 0.000 0.325 215 Y C 0.612 176.457 175.900 -0.092 0.000 1.203 215 Y CA -0.318 57.778 58.100 -0.006 0.000 1.255 215 Y CB 0.176 38.632 38.460 -0.007 0.000 1.232 215 Y HN 0.167 8.324 8.280 -0.205 0.000 0.501 216 V N 3.282 123.166 119.914 -0.051 0.000 2.324 216 V HA -0.478 nan 4.120 nan 0.000 0.250 216 V C 0.421 176.374 176.094 -0.234 0.000 1.060 216 V CA 3.636 65.747 62.300 -0.315 0.000 1.042 216 V CB -0.268 30.982 31.823 -0.954 0.000 0.650 216 V HN 0.230 8.422 8.190 0.004 0.000 0.450 217 D N -1.742 118.560 120.400 -0.163 0.000 2.149 217 D HA -0.273 nan 4.640 nan 0.000 0.201 217 D C 1.601 177.847 176.300 -0.090 0.000 0.972 217 D CA 3.332 57.257 54.000 -0.124 0.000 0.835 217 D CB -1.150 39.590 40.800 -0.100 0.000 0.966 217 D HN 0.210 8.503 8.370 -0.129 0.000 0.476 218 A N -0.271 122.527 122.820 -0.037 0.000 1.930 218 A HA -0.161 nan 4.320 nan 0.000 0.217 218 A C 2.051 179.531 177.584 -0.175 0.000 1.175 218 A CA 2.586 54.563 52.037 -0.101 0.000 0.627 218 A CB -0.687 18.331 19.000 0.030 0.000 0.815 218 A HN -0.740 7.433 8.150 0.037 0.000 0.443 219 M N -0.801 118.783 119.600 -0.026 0.000 2.229 219 M HA -0.309 nan 4.480 nan 0.000 0.264 219 M C 1.674 177.955 176.300 -0.032 0.000 1.063 219 M CA 1.288 56.607 55.300 0.031 0.000 1.114 219 M CB -0.547 32.008 32.600 -0.076 0.000 1.387 219 M HN 0.144 8.337 8.290 -0.028 0.081 0.420 220 A N -0.656 122.111 122.820 -0.088 0.000 1.902 220 A HA -0.337 nan 4.320 nan 0.000 0.217 220 A C 2.103 179.659 177.584 -0.045 0.000 1.181 220 A CA 3.058 55.051 52.037 -0.074 0.000 0.623 220 A CB -0.879 18.062 19.000 -0.097 0.000 0.818 220 A HN 0.046 8.128 8.150 -0.114 0.000 0.443 221 M N -2.779 116.765 119.600 -0.094 0.000 2.086 221 M HA -0.496 nan 4.480 nan 0.000 0.261 221 M C 2.410 178.697 176.300 -0.022 0.000 1.067 221 M CA 4.042 59.282 55.300 -0.100 0.000 1.116 221 M CB -0.139 32.345 32.600 -0.192 0.000 1.348 221 M HN -0.783 7.427 8.290 -0.133 0.000 0.407 222 H N -0.911 118.212 119.070 0.088 0.000 2.387 222 H HA -0.222 nan 4.556 nan 0.000 0.299 222 H C 2.889 178.348 175.328 0.218 0.000 1.099 222 H CA 3.399 59.555 56.048 0.180 0.000 1.315 222 H CB -0.337 29.641 29.762 0.359 0.000 1.380 222 H HN -0.151 7.993 8.280 -0.227 0.000 0.513 223 L N -2.820 118.569 121.223 0.277 0.000 2.362 223 L HA -0.200 nan 4.340 nan 0.000 0.219 223 L C 1.123 178.066 176.870 0.123 0.000 1.134 223 L CA 2.593 57.550 54.840 0.195 0.000 0.807 223 L CB -0.187 41.912 42.059 0.067 0.000 0.927 223 L HN -0.124 8.204 8.230 0.188 0.015 0.447 224 V N -2.699 117.270 119.914 0.091 0.000 2.795 224 V HA -0.064 nan 4.120 nan 0.000 0.243 224 V C 0.943 177.072 176.094 0.059 0.000 1.069 224 V CA 1.949 64.283 62.300 0.056 0.000 1.089 224 V CB 0.413 32.253 31.823 0.029 0.000 0.756 224 V HN -0.705 7.410 8.190 0.090 0.130 0.471 225 R N -2.983 117.564 120.500 0.078 0.000 2.100 225 R HA -0.012 nan 4.340 nan 0.000 0.220 225 R C 0.804 177.134 176.300 0.051 0.000 1.091 225 R CA 1.912 58.049 56.100 0.061 0.000 0.986 225 R CB 1.221 31.562 30.300 0.069 0.000 0.888 225 R HN -0.205 8.126 8.270 0.102 0.000 0.444 226 S N -3.107 112.636 115.700 0.071 0.000 2.407 226 S HA 0.475 nan 4.470 nan 0.000 0.166 226 S C -1.266 173.305 174.600 -0.048 0.000 1.445 226 S CA -2.350 55.838 58.200 -0.019 0.000 1.260 226 S CB 0.409 63.565 63.200 -0.073 0.000 1.401 226 S HN -0.069 8.217 8.310 0.144 0.110 0.379 227 P HA -0.098 nan 4.420 nan 0.000 0.220 227 P C 0.407 177.727 177.300 0.033 0.000 1.148 227 P CA 1.892 65.089 63.100 0.162 0.000 0.803 227 P CB -0.149 31.633 31.700 0.138 0.000 0.782 228 A N -2.297 120.484 122.820 -0.065 0.000 2.216 228 A HA -0.170 nan 4.320 nan 0.000 0.214 228 A C 0.869 178.331 177.584 -0.204 0.000 1.160 228 A CA 1.609 53.589 52.037 -0.095 0.000 0.725 228 A CB -0.998 17.952 19.000 -0.082 0.000 0.784 228 A HN 0.250 8.333 8.150 -0.056 0.033 0.472 229 R N -4.118 116.130 120.500 -0.420 0.000 2.280 229 R HA -0.187 nan 4.340 nan 0.000 0.207 229 R C 0.451 176.359 176.300 -0.654 0.000 1.043 229 R CA 1.410 57.134 56.100 -0.627 0.000 1.006 229 R CB 0.247 29.986 30.300 -0.935 0.000 0.885 229 R HN -0.693 7.239 8.270 -0.445 0.071 0.467 230 F N -2.893 117.002 119.950 -0.091 0.000 2.483 230 F HA 0.129 nan 4.527 nan 0.000 0.329 230 F C -0.770 174.999 175.800 -0.053 0.000 1.064 230 F CA -0.888 57.067 58.000 -0.076 0.000 0.986 230 F CB 1.298 40.265 39.000 -0.056 0.000 1.218 230 F HN -0.545 7.553 8.300 -0.238 0.059 0.484 231 D N 0.633 121.145 120.400 0.187 0.000 3.013 231 D HA 0.130 nan 4.640 nan 0.000 0.256 231 D C -1.113 175.243 176.300 0.093 0.000 1.573 231 D CA 0.314 54.386 54.000 0.120 0.000 1.197 231 D CB 1.625 42.510 40.800 0.141 0.000 1.041 231 D HN -0.046 8.465 8.370 0.235 0.000 0.304 232 V N -0.827 119.127 119.914 0.067 0.000 2.630 232 V HA 0.639 nan 4.120 nan 0.000 0.305 232 V C -1.069 174.999 176.094 -0.043 0.000 1.046 232 V CA -0.956 61.343 62.300 -0.001 0.000 0.934 232 V CB 2.598 34.398 31.823 -0.039 0.000 1.003 232 V HN -0.212 8.033 8.190 0.092 0.000 0.451 233 V N 5.723 125.590 119.914 -0.079 0.000 2.588 233 V HA 0.722 nan 4.120 nan 0.000 0.304 233 V C -2.242 173.804 176.094 -0.080 0.000 1.042 233 V CA -1.121 61.108 62.300 -0.117 0.000 0.877 233 V CB 2.715 34.434 31.823 -0.173 0.000 0.996 233 V HN 0.614 8.766 8.190 -0.063 0.000 0.425 234 V N 8.277 128.162 119.914 -0.048 0.000 2.709 234 V HA 0.893 nan 4.120 nan 0.000 0.308 234 V C -2.768 173.420 176.094 0.156 0.000 1.062 234 V CA -1.832 60.488 62.300 0.034 0.000 0.901 234 V CB 3.916 35.725 31.823 -0.023 0.000 1.003 234 V HN 0.388 8.546 8.190 -0.053 0.000 0.425 235 T N 7.899 122.551 114.554 0.165 0.000 2.739 235 T HA 0.620 nan 4.350 nan 0.000 0.303 235 T C -1.228 173.388 174.700 -0.141 0.000 1.389 235 T CA -0.998 61.071 62.100 -0.052 0.000 1.001 235 T CB 3.501 72.333 68.868 -0.060 0.000 1.436 235 T HN 0.014 8.340 8.240 0.144 0.000 0.500 236 G N -0.050 108.320 108.800 -0.717 0.000 2.647 236 G HA2 0.045 nan 3.960 nan 0.000 0.271 236 G HA3 0.045 nan 3.960 nan 0.000 0.271 236 G C -0.530 174.316 174.900 -0.091 0.000 1.300 236 G CA 0.338 45.187 45.100 -0.418 0.000 0.997 236 G HN 0.314 7.921 8.290 -1.139 0.000 0.533 237 N N 1.101 119.816 118.700 0.026 0.000 2.051 237 N HA -0.198 nan 4.740 nan 0.000 0.192 237 N C 2.193 177.611 175.510 -0.154 0.000 1.049 237 N CA 2.972 56.015 53.050 -0.012 0.000 0.845 237 N CB 0.104 38.597 38.487 0.009 0.000 1.031 237 N HN 0.013 8.506 8.380 0.189 0.000 0.425 238 I N -1.199 119.128 120.570 -0.404 0.000 2.315 238 I HA -0.317 nan 4.170 nan 0.000 0.248 238 I C 1.194 177.358 176.117 0.077 0.000 1.117 238 I CA 3.169 64.307 61.300 -0.270 0.000 1.404 238 I CB -0.051 37.703 38.000 -0.411 0.000 1.071 238 I HN 0.092 8.001 8.210 -0.501 0.000 0.419 239 F N -2.058 117.811 119.950 -0.135 0.000 2.234 239 F HA -0.163 nan 4.527 nan 0.000 0.299 239 F C 2.025 177.775 175.800 -0.084 0.000 1.087 239 F CA 1.306 59.240 58.000 -0.110 0.000 1.340 239 F CB -1.790 37.115 39.000 -0.159 0.000 1.031 239 F HN -0.168 8.057 8.300 -0.124 0.000 0.500 240 G N -0.190 108.677 108.800 0.111 0.000 2.408 240 G HA2 -0.411 nan 3.960 nan 0.000 0.217 240 G HA3 -0.411 nan 3.960 nan 0.000 0.217 240 G C 0.880 175.822 174.900 0.071 0.000 1.150 240 G CA 2.051 47.190 45.100 0.066 0.000 0.776 240 G HN 0.166 8.302 8.290 0.060 0.189 0.542 241 D N 2.320 122.780 120.400 0.100 0.000 2.117 241 D HA -0.164 nan 4.640 nan 0.000 0.198 241 D C 2.428 178.779 176.300 0.085 0.000 0.982 241 D CA 2.780 56.850 54.000 0.116 0.000 0.828 241 D CB -0.043 40.878 40.800 0.201 0.000 0.967 241 D HN -0.119 8.215 8.370 0.100 0.096 0.464 242 I N 0.140 120.761 120.570 0.085 0.000 2.142 242 I HA -0.518 nan 4.170 nan 0.000 0.240 242 I C 1.947 178.070 176.117 0.010 0.000 1.078 242 I CA 4.120 65.447 61.300 0.043 0.000 1.343 242 I CB 0.166 38.182 38.000 0.027 0.000 1.046 242 I HN 0.054 8.268 8.210 0.115 0.065 0.405 243 L N -2.089 119.133 121.223 -0.001 0.000 2.217 243 L HA -0.376 nan 4.340 nan 0.000 0.211 243 L C 2.425 179.283 176.870 -0.020 0.000 1.107 243 L CA 2.956 57.778 54.840 -0.031 0.000 0.783 243 L CB -0.751 41.274 42.059 -0.057 0.000 0.919 243 L HN 0.370 8.503 8.230 0.020 0.109 0.442 244 S N 0.757 116.457 115.700 0.001 0.000 2.371 244 S HA -0.261 nan 4.470 nan 0.000 0.224 244 S C 1.799 176.402 174.600 0.005 0.000 1.029 244 S CA 4.502 62.703 58.200 0.002 0.000 0.978 244 S CB -0.441 62.766 63.200 0.013 0.000 0.833 244 S HN 0.309 8.628 8.310 0.016 0.000 0.466 245 D N 2.233 122.640 120.400 0.013 0.000 2.178 245 D HA -0.173 nan 4.640 nan 0.000 0.202 245 D C 2.734 179.037 176.300 0.006 0.000 0.974 245 D CA 3.030 57.037 54.000 0.013 0.000 0.841 245 D CB -0.174 40.637 40.800 0.018 0.000 0.953 245 D HN -0.712 7.669 8.370 0.019 0.000 0.478 246 L N 0.066 121.288 121.223 -0.002 0.000 1.994 246 L HA -0.290 nan 4.340 nan 0.000 0.208 246 L C 1.911 178.780 176.870 -0.001 0.000 1.071 246 L CA 2.993 57.830 54.840 -0.005 0.000 0.745 246 L CB -0.222 41.827 42.059 -0.018 0.000 0.892 246 L HN 0.040 8.268 8.230 -0.004 0.000 0.431 247 A N -2.282 120.534 122.820 -0.006 0.000 1.978 247 A HA -0.321 nan 4.320 nan 0.000 0.220 247 A C 2.314 179.899 177.584 0.002 0.000 1.170 247 A CA 3.179 55.215 52.037 -0.001 0.000 0.636 247 A CB -0.739 18.255 19.000 -0.010 0.000 0.810 247 A HN 0.183 8.325 8.150 -0.014 0.000 0.448 248 S N -2.565 113.137 115.700 0.004 0.000 2.442 248 S HA -0.233 nan 4.470 nan 0.000 0.236 248 S C 1.645 176.252 174.600 0.012 0.000 1.007 248 S CA 3.346 61.551 58.200 0.009 0.000 0.965 248 S CB 0.036 63.243 63.200 0.013 0.000 0.773 248 S HN 0.010 8.211 8.310 0.003 0.111 0.504 249 V N -5.176 114.745 119.914 0.010 0.000 3.406 249 V HA 0.139 nan 4.120 nan 0.000 0.263 249 V C 1.600 177.700 176.094 0.011 0.000 1.172 249 V CA 1.321 63.628 62.300 0.012 0.000 1.140 249 V CB -0.708 31.121 31.823 0.010 0.000 0.784 249 V HN -0.685 7.477 8.190 0.008 0.034 0.467 250 L N -0.111 121.117 121.223 0.009 0.000 2.046 250 L HA 0.028 nan 4.340 nan 0.000 0.208 250 L C -0.507 176.365 176.870 0.003 0.000 1.077 250 L CA 2.849 57.693 54.840 0.008 0.000 0.747 250 L CB -3.096 38.969 42.059 0.010 0.000 0.896 250 L HN -0.394 7.680 8.230 0.008 0.161 0.432 251 P HA -0.062 nan 4.420 nan 0.000 0.222 251 P C -0.416 176.897 177.300 0.020 0.000 1.147 251 P CA 0.581 63.682 63.100 0.002 0.000 0.790 251 P CB -0.060 31.637 31.700 -0.005 0.000 0.780 252 G N -3.087 105.724 108.800 0.019 0.000 2.350 252 G HA2 -0.271 nan 3.960 nan 0.000 0.298 252 G HA3 -0.271 nan 3.960 nan 0.000 0.298 252 G C -0.477 174.439 174.900 0.026 0.000 1.037 252 G CA 0.392 45.505 45.100 0.021 0.000 1.074 252 G HN -0.611 7.523 8.290 0.015 0.165 0.511 253 S N -1.423 114.296 115.700 0.032 0.000 2.862 253 S HA -0.010 nan 4.470 nan 0.000 0.148 253 S C -0.026 174.602 174.600 0.047 0.000 0.829 253 S CA -0.954 57.268 58.200 0.036 0.000 0.991 253 S CB 0.401 63.628 63.200 0.045 0.000 1.607 253 S HN -0.250 8.079 8.310 0.032 0.000 0.474 254 L N 3.414 124.662 121.223 0.041 0.000 2.261 254 L HA -0.167 nan 4.340 nan 0.000 0.216 254 L C 1.606 178.522 176.870 0.076 0.000 1.114 254 L CA 1.816 56.687 54.840 0.051 0.000 0.777 254 L CB -0.462 41.623 42.059 0.043 0.000 0.910 254 L HN 0.434 8.684 8.230 0.032 0.000 0.440 255 G N -1.938 106.905 108.800 0.070 0.000 2.448 255 G HA2 -0.293 nan 3.960 nan 0.000 0.219 255 G HA3 -0.293 nan 3.960 nan 0.000 0.219 255 G C 0.756 175.743 174.900 0.146 0.000 1.127 255 G CA 1.523 46.680 45.100 0.095 0.000 0.766 255 G HN 0.172 8.447 8.290 0.045 0.043 0.552 256 L N -1.984 119.301 121.223 0.104 0.000 2.465 256 L HA -0.125 nan 4.340 nan 0.000 0.224 256 L C -0.111 176.841 176.870 0.138 0.000 1.145 256 L CA 0.366 55.280 54.840 0.124 0.000 0.834 256 L CB -0.176 41.972 42.059 0.148 0.000 0.944 256 L HN -0.769 7.364 8.230 0.082 0.146 0.451 257 L N -1.413 119.874 121.223 0.106 0.000 2.319 257 L HA 0.340 nan 4.340 nan 0.000 0.280 257 L C -1.967 174.930 176.870 0.044 0.000 1.099 257 L CA -2.232 52.653 54.840 0.076 0.000 0.828 257 L CB -0.091 41.998 42.059 0.050 0.000 1.150 257 L HN -0.848 7.390 8.230 0.105 0.055 0.442 258 P HA 0.786 nan 4.420 nan 0.000 0.283 258 P C -1.421 175.895 177.300 0.027 0.000 1.278 258 P CA -1.776 61.350 63.100 0.044 0.000 0.834 258 P CB 1.341 33.098 31.700 0.094 0.000 1.150 259 S N -1.447 114.264 115.700 0.018 0.000 2.570 259 S HA 0.338 nan 4.470 nan 0.000 0.270 259 S C -2.132 172.443 174.600 -0.042 0.000 1.149 259 S CA -0.963 57.226 58.200 -0.019 0.000 0.837 259 S CB 2.581 65.751 63.200 -0.049 0.000 1.124 259 S HN 0.330 8.659 8.310 0.032 0.000 0.465 260 A N 1.701 124.442 122.820 -0.132 0.000 2.515 260 A HA 0.779 nan 4.320 nan 0.000 0.298 260 A C -2.463 174.904 177.584 -0.362 0.000 1.059 260 A CA -0.729 51.108 52.037 -0.333 0.000 0.698 260 A CB 3.411 22.259 19.000 -0.254 0.000 1.289 260 A HN 0.314 8.391 8.150 -0.123 0.000 0.404 261 S N 0.138 115.550 115.700 -0.481 0.000 2.605 261 S HA 0.929 nan 4.470 nan 0.000 0.308 261 S C -1.982 172.343 174.600 -0.458 0.000 1.113 261 S CA -0.981 56.996 58.200 -0.372 0.000 1.049 261 S CB 1.993 65.016 63.200 -0.295 0.000 1.001 261 S HN 0.620 8.526 8.310 -0.675 0.000 0.480 262 L N 3.860 124.831 121.223 -0.420 0.000 2.354 262 L HA 0.640 nan 4.340 nan 0.000 0.269 262 L C -1.571 174.916 176.870 -0.638 0.000 1.005 262 L CA -1.345 53.234 54.840 -0.435 0.000 0.819 262 L CB 3.418 45.271 42.059 -0.343 0.000 1.311 262 L HN 0.386 8.389 8.230 -0.378 0.000 0.423 263 G N -0.619 107.815 108.800 -0.611 0.000 2.474 263 G HA2 0.189 nan 3.960 nan 0.000 0.234 263 G HA3 0.189 nan 3.960 nan 0.000 0.234 263 G C -0.709 174.005 174.900 -0.311 0.000 1.204 263 G CA 1.032 45.623 45.100 -0.848 0.000 0.939 263 G HN -0.317 7.733 8.290 -0.400 0.000 0.491 264 R N 1.138 121.589 120.500 -0.082 0.000 2.100 264 R HA 0.120 nan 4.340 nan 0.000 0.220 264 R C 1.227 177.518 176.300 -0.015 0.000 1.091 264 R CA 1.516 57.639 56.100 0.039 0.000 0.986 264 R CB 0.818 31.188 30.300 0.117 0.000 0.888 264 R HN 0.216 8.340 8.270 -0.068 0.106 0.444 265 G N -2.091 106.681 108.800 -0.048 0.000 2.630 265 G HA2 0.193 nan 3.960 nan 0.000 0.223 265 G HA3 0.193 nan 3.960 nan 0.000 0.223 265 G C -0.826 174.035 174.900 -0.065 0.000 1.434 265 G CA -0.660 44.415 45.100 -0.042 0.000 1.057 265 G HN -0.357 7.815 8.290 -0.070 0.076 0.570 266 T N 2.659 117.178 114.554 -0.059 0.000 2.817 266 T HA 0.120 nan 4.350 nan 0.000 0.295 266 T C -1.164 173.469 174.700 -0.113 0.000 0.958 266 T CA -0.649 61.416 62.100 -0.058 0.000 1.157 266 T CB -0.595 68.251 68.868 -0.037 0.000 0.898 266 T HN -0.544 7.969 8.240 -0.047 -0.301 0.536 267 P HA 0.256 nan 4.420 nan 0.000 0.275 267 P C -2.009 175.048 177.300 -0.405 0.000 1.227 267 P CA -0.401 62.531 63.100 -0.280 0.000 0.781 267 P CB 0.761 32.373 31.700 -0.148 0.000 0.906 268 V N 1.335 120.832 119.914 -0.695 0.000 2.495 268 V HA 0.683 nan 4.120 nan 0.000 0.298 268 V C -1.273 174.314 176.094 -0.844 0.000 1.031 268 V CA -0.656 61.315 62.300 -0.550 0.000 0.871 268 V CB 2.236 33.843 31.823 -0.360 0.000 0.988 268 V HN 0.368 8.130 8.190 -0.714 0.000 0.432 269 F N 6.138 126.041 119.950 -0.078 0.000 2.493 269 F HA 0.762 nan 4.527 nan 0.000 0.329 269 F C -2.061 173.708 175.800 -0.052 0.000 1.126 269 F CA -1.578 56.391 58.000 -0.053 0.000 0.937 269 F CB 3.040 42.028 39.000 -0.019 0.000 1.146 269 F HN 0.429 8.740 8.300 0.018 0.000 0.442 270 E N -0.387 119.838 120.200 0.042 0.000 2.412 270 E HA 0.644 nan 4.350 nan 0.000 0.279 270 E C -2.936 173.634 176.600 -0.050 0.000 0.984 270 E CA -3.350 53.044 56.400 -0.011 0.000 0.788 270 E CB 2.186 31.854 29.700 -0.053 0.000 1.277 270 E HN 0.709 9.087 8.360 0.031 0.000 0.455 271 P HA 0.061 nan 4.420 nan 0.000 0.272 271 P C -0.423 176.713 177.300 -0.274 0.000 1.223 271 P CA -0.032 62.887 63.100 -0.302 0.000 0.784 271 P CB 0.601 31.873 31.700 -0.712 0.000 0.923 272 V N -0.572 119.220 119.914 -0.203 0.000 2.488 272 V HA -0.108 nan 4.120 nan 0.000 0.246 272 V C 0.570 176.627 176.094 -0.062 0.000 1.046 272 V CA 1.995 64.241 62.300 -0.089 0.000 1.053 272 V CB 0.037 31.850 31.823 -0.018 0.000 0.679 272 V HN 0.548 8.635 8.190 -0.172 0.000 0.458 273 H N -0.444 118.642 119.070 0.027 0.000 2.836 273 H HA -0.045 nan 4.556 nan 0.000 0.368 273 H C 0.218 175.563 175.328 0.029 0.000 1.164 273 H CA -0.581 55.481 56.048 0.024 0.000 1.425 273 H CB -0.160 29.614 29.762 0.020 0.000 1.414 273 H HN -0.312 7.846 8.280 -0.203 0.000 0.614 274 G N -0.744 108.211 108.800 0.257 0.000 2.504 274 G HA2 -0.011 nan 3.960 nan 0.000 0.257 274 G HA3 -0.011 nan 3.960 nan 0.000 0.257 274 G C -0.557 174.472 174.900 0.215 0.000 1.451 274 G CA -0.705 44.503 45.100 0.180 0.000 1.059 274 G HN 0.156 8.572 8.290 0.211 0.000 0.550 275 S N -0.806 114.978 115.700 0.139 0.000 2.558 275 S HA -0.200 nan 4.470 nan 0.000 0.217 275 S C 0.852 175.503 174.600 0.086 0.000 0.975 275 S CA 1.187 59.464 58.200 0.128 0.000 0.912 275 S CB 0.355 63.633 63.200 0.131 0.000 0.776 275 S HN 0.359 8.739 8.310 0.117 0.000 0.526 276 A N 1.518 124.371 122.820 0.056 0.000 2.409 276 A HA -0.260 nan 4.320 nan 0.000 0.290 276 A C -1.394 176.204 177.584 0.023 0.000 1.440 276 A CA 0.329 52.377 52.037 0.019 0.000 0.775 276 A CB -1.870 17.111 19.000 -0.033 0.000 1.069 276 A HN 0.311 8.464 8.150 0.067 0.037 0.389 277 P HA -0.248 nan 4.420 nan 0.000 0.216 277 P C 0.566 177.879 177.300 0.022 0.000 1.150 277 P CA 2.267 65.395 63.100 0.047 0.000 0.843 277 P CB -0.577 31.156 31.700 0.055 0.000 0.787 278 D N -3.956 116.450 120.400 0.010 0.000 2.271 278 D HA -0.277 nan 4.640 nan 0.000 0.207 278 D C 0.661 176.961 176.300 -0.001 0.000 0.983 278 D CA 2.303 56.303 54.000 0.000 0.000 0.878 278 D CB -0.988 39.809 40.800 -0.004 0.000 0.920 278 D HN 0.355 8.709 8.370 0.012 0.022 0.479 279 I N -9.472 111.097 120.570 -0.002 0.000 3.947 279 I HA 0.421 nan 4.170 nan 0.000 0.327 279 I C -0.927 175.191 176.117 0.003 0.000 1.519 279 I CA -2.037 59.260 61.300 -0.005 0.000 1.122 279 I CB 0.115 38.104 38.000 -0.018 0.000 1.146 279 I HN -0.557 7.615 8.210 0.000 0.038 0.442 280 A N 0.978 123.807 122.820 0.015 0.000 2.492 280 A HA -0.152 nan 4.320 nan 0.000 0.254 280 A C 0.446 178.045 177.584 0.025 0.000 1.091 280 A CA 0.935 52.989 52.037 0.027 0.000 0.768 280 A CB -0.833 18.195 19.000 0.046 0.000 1.028 280 A HN -0.111 7.924 8.150 0.017 0.124 0.498 281 G N 4.010 112.826 108.800 0.026 0.000 2.195 281 G HA2 -0.355 nan 3.960 nan 0.000 0.246 281 G HA3 -0.355 nan 3.960 nan 0.000 0.246 281 G C 0.455 175.366 174.900 0.018 0.000 0.984 281 G CA 0.418 45.533 45.100 0.024 0.000 0.633 281 G HN 0.280 9.076 8.290 0.028 -0.489 0.525 282 K N 0.370 120.778 120.400 0.012 0.000 2.365 282 K HA -0.012 nan 4.320 nan 0.000 0.197 282 K C 0.912 177.518 176.600 0.010 0.000 1.042 282 K CA -0.181 56.111 56.287 0.009 0.000 0.987 282 K CB 0.466 32.967 32.500 0.002 0.000 0.779 282 K HN -0.529 7.664 8.250 0.011 0.063 0.484 283 G N -0.767 108.040 108.800 0.012 0.000 2.176 283 G HA2 -0.347 nan 3.960 nan 0.000 0.252 283 G HA3 -0.347 nan 3.960 nan 0.000 0.252 283 G C -0.151 174.756 174.900 0.011 0.000 1.024 283 G CA 0.910 46.020 45.100 0.017 0.000 0.755 283 G HN -0.099 8.364 8.290 0.013 -0.165 0.507 284 I N -7.297 113.272 120.570 -0.002 0.000 4.323 284 I HA 0.275 nan 4.170 nan 0.000 0.328 284 I C -1.193 174.901 176.117 -0.039 0.000 1.310 284 I CA -1.195 60.096 61.300 -0.014 0.000 1.186 284 I CB 0.703 38.692 38.000 -0.018 0.000 1.130 284 I HN -0.458 7.727 8.210 -0.004 0.023 0.411 285 A N 0.616 123.411 122.820 -0.042 0.000 2.584 285 A HA -0.222 nan 4.320 nan 0.000 0.239 285 A C -0.557 176.972 177.584 -0.091 0.000 1.043 285 A CA 0.552 52.542 52.037 -0.078 0.000 0.756 285 A CB 0.238 19.200 19.000 -0.064 0.000 0.963 285 A HN -0.293 7.842 8.150 -0.026 0.000 0.511 286 N N 3.643 122.255 118.700 -0.147 0.000 2.430 286 N HA 0.142 nan 4.740 nan 0.000 0.265 286 N C -0.840 174.598 175.510 -0.121 0.000 1.100 286 N CA -3.020 49.908 53.050 -0.204 0.000 0.961 286 N CB 1.401 39.737 38.487 -0.251 0.000 1.075 286 N HN 0.498 8.776 8.380 -0.169 0.000 0.478 287 P HA 0.165 nan 4.420 nan 0.000 0.249 287 P C 0.441 177.805 177.300 0.107 0.000 1.229 287 P CA 0.719 63.863 63.100 0.073 0.000 0.788 287 P CB 0.256 32.047 31.700 0.151 0.000 1.072 288 T N 1.889 116.445 114.554 0.003 0.000 2.624 288 T HA -0.306 nan 4.350 nan 0.000 0.268 288 T C 1.702 176.481 174.700 0.131 0.000 1.041 288 T CA 5.174 67.329 62.100 0.092 0.000 1.159 288 T CB -0.505 68.341 68.868 -0.036 0.000 0.863 288 T HN 0.270 8.323 8.240 -0.207 0.063 0.434 289 A N -0.051 122.852 122.820 0.138 0.000 1.930 289 A HA -0.244 nan 4.320 nan 0.000 0.217 289 A C 1.551 179.192 177.584 0.094 0.000 1.175 289 A CA 3.015 55.127 52.037 0.126 0.000 0.627 289 A CB -0.855 18.223 19.000 0.129 0.000 0.815 289 A HN 0.238 8.473 8.150 0.141 0.000 0.443 290 A N -1.184 121.707 122.820 0.119 0.000 1.898 290 A HA -0.224 nan 4.320 nan 0.000 0.216 290 A C 2.227 179.864 177.584 0.088 0.000 1.181 290 A CA 2.700 54.792 52.037 0.092 0.000 0.620 290 A CB -0.826 18.241 19.000 0.111 0.000 0.819 290 A HN -0.571 7.683 8.150 0.173 0.000 0.442 291 I N -1.144 119.490 120.570 0.106 0.000 2.202 291 I HA -0.543 nan 4.170 nan 0.000 0.242 291 I C 1.849 178.019 176.117 0.088 0.000 1.091 291 I CA 4.448 65.804 61.300 0.093 0.000 1.368 291 I CB 0.037 38.111 38.000 0.124 0.000 1.058 291 I HN -0.043 8.243 8.210 0.128 0.000 0.410 292 L N -2.099 119.191 121.223 0.112 0.000 2.275 292 L HA -0.409 nan 4.340 nan 0.000 0.215 292 L C 2.205 179.144 176.870 0.116 0.000 1.119 292 L CA 2.881 57.796 54.840 0.125 0.000 0.790 292 L CB -0.870 41.291 42.059 0.171 0.000 0.919 292 L HN 0.260 8.566 8.230 0.126 0.000 0.443 293 S N 0.617 116.381 115.700 0.107 0.000 2.368 293 S HA -0.384 nan 4.470 nan 0.000 0.224 293 S C 1.810 176.467 174.600 0.094 0.000 1.029 293 S CA 3.627 61.908 58.200 0.134 0.000 0.988 293 S CB -0.321 62.950 63.200 0.118 0.000 0.838 293 S HN -0.034 8.224 8.310 0.097 0.110 0.462 294 A N 0.932 123.781 122.820 0.048 0.000 1.902 294 A HA -0.250 nan 4.320 nan 0.000 0.217 294 A C 1.529 179.093 177.584 -0.034 0.000 1.181 294 A CA 2.957 54.990 52.037 -0.007 0.000 0.623 294 A CB -0.908 18.094 19.000 0.004 0.000 0.818 294 A HN -0.219 7.968 8.150 0.061 0.000 0.443 295 A N -1.886 120.941 122.820 0.011 0.000 1.933 295 A HA -0.304 nan 4.320 nan 0.000 0.218 295 A C 2.065 179.647 177.584 -0.003 0.000 1.175 295 A CA 3.067 55.111 52.037 0.011 0.000 0.628 295 A CB -0.787 18.244 19.000 0.051 0.000 0.814 295 A HN -0.115 8.058 8.150 0.039 0.000 0.444 296 M N -1.770 117.860 119.600 0.050 0.000 2.229 296 M HA -0.407 nan 4.480 nan 0.000 0.264 296 M C 2.134 178.322 176.300 -0.186 0.000 1.063 296 M CA 3.761 59.156 55.300 0.158 0.000 1.114 296 M CB -0.029 32.796 32.600 0.375 0.000 1.387 296 M HN -0.315 7.942 8.290 0.084 0.083 0.420 297 M N 1.491 120.673 119.600 -0.697 0.000 2.086 297 M HA -0.384 nan 4.480 nan 0.000 0.261 297 M C 2.208 178.213 176.300 -0.491 0.000 1.067 297 M CA 4.198 58.679 55.300 -1.365 0.000 1.116 297 M CB -0.041 32.038 32.600 -0.868 0.000 1.348 297 M HN 0.035 8.011 8.290 -0.387 0.082 0.407 298 L N -1.878 119.259 121.223 -0.142 0.000 2.042 298 L HA -0.508 nan 4.340 nan 0.000 0.210 298 L C 1.857 178.704 176.870 -0.039 0.000 1.076 298 L CA 3.222 58.088 54.840 0.044 0.000 0.749 298 L CB -0.571 41.496 42.059 0.013 0.000 0.893 298 L HN -0.053 8.087 8.230 -0.150 0.000 0.432 299 E N -1.316 118.799 120.200 -0.141 0.000 2.046 299 E HA -0.310 nan 4.350 nan 0.000 0.190 299 E C 2.686 179.080 176.600 -0.342 0.000 0.982 299 E CA 3.014 59.261 56.400 -0.254 0.000 0.800 299 E CB 0.115 29.596 29.700 -0.364 0.000 0.756 299 E HN -0.236 8.041 8.360 -0.138 0.000 0.449 300 H N -2.041 116.997 119.070 -0.054 0.000 2.451 300 H HA -0.023 nan 4.556 nan 0.000 0.294 300 H C 0.743 176.032 175.328 -0.065 0.000 1.028 300 H CA 2.087 58.146 56.048 0.017 0.000 1.349 300 H CB 0.530 30.418 29.762 0.210 0.000 1.444 300 H HN 0.228 8.309 8.280 -0.139 0.116 0.538 301 A N -1.824 120.864 122.820 -0.221 0.000 1.935 301 A HA -0.086 nan 4.320 nan 0.000 0.214 301 A C 0.666 177.782 177.584 -0.779 0.000 1.178 301 A CA 2.099 53.808 52.037 -0.547 0.000 0.640 301 A CB 0.534 18.922 19.000 -1.021 0.000 0.825 301 A HN -0.017 7.757 8.150 -0.438 0.113 0.447 302 F N -4.792 115.126 119.950 -0.054 0.000 2.682 302 F HA 0.271 nan 4.527 nan 0.000 0.308 302 F C 0.393 176.172 175.800 -0.035 0.000 1.093 302 F CA -0.410 57.568 58.000 -0.037 0.000 1.244 302 F CB 0.501 39.469 39.000 -0.054 0.000 1.052 302 F HN -0.255 7.861 8.300 -0.307 0.000 0.573 303 G N -0.571 108.251 108.800 0.038 0.000 2.168 303 G HA2 -0.412 nan 3.960 nan 0.000 0.257 303 G HA3 -0.412 nan 3.960 nan 0.000 0.257 303 G C -0.197 174.715 174.900 0.021 0.000 0.997 303 G CA 0.763 45.870 45.100 0.012 0.000 0.708 303 G HN -0.560 7.711 8.290 -0.031 0.000 0.520 304 L N 1.585 122.832 121.223 0.041 0.000 2.423 304 L HA 0.167 nan 4.340 nan 0.000 0.249 304 L C 0.278 177.143 176.870 -0.007 0.000 1.276 304 L CA -1.501 53.353 54.840 0.024 0.000 1.199 304 L CB -2.620 39.461 42.059 0.036 0.000 1.407 304 L HN 0.028 8.252 8.230 0.078 0.053 0.410 305 V N 3.962 123.863 119.914 -0.022 0.000 2.427 305 V HA -0.460 nan 4.120 nan 0.000 0.248 305 V C 1.736 177.821 176.094 -0.015 0.000 1.051 305 V CA 4.550 66.828 62.300 -0.037 0.000 1.048 305 V CB -0.347 31.454 31.823 -0.037 0.000 0.666 305 V HN -0.220 7.931 8.190 -0.014 0.032 0.456 306 E N 0.006 120.203 120.200 -0.004 0.000 2.106 306 E HA -0.242 nan 4.350 nan 0.000 0.192 306 E C 2.424 179.026 176.600 0.003 0.000 0.984 306 E CA 3.188 59.590 56.400 0.003 0.000 0.806 306 E CB -0.142 29.560 29.700 0.005 0.000 0.750 306 E HN 0.116 8.474 8.360 -0.003 0.000 0.458 307 L N -1.400 119.823 121.223 -0.000 0.000 2.056 307 L HA -0.286 nan 4.340 nan 0.000 0.207 307 L C 1.657 178.528 176.870 0.002 0.000 1.078 307 L CA 2.190 57.029 54.840 -0.001 0.000 0.749 307 L CB -0.421 41.634 42.059 -0.006 0.000 0.901 307 L HN -0.261 7.968 8.230 -0.001 0.000 0.433 308 A N -0.489 122.330 122.820 -0.002 0.000 1.917 308 A HA -0.408 nan 4.320 nan 0.000 0.219 308 A C 2.029 179.628 177.584 0.025 0.000 1.182 308 A CA 3.442 55.483 52.037 0.005 0.000 0.633 308 A CB -0.949 18.042 19.000 -0.015 0.000 0.819 308 A HN -0.111 8.034 8.150 -0.008 0.000 0.448 309 R N -2.685 117.829 120.500 0.024 0.000 2.096 309 R HA -0.302 nan 4.340 nan 0.000 0.235 309 R C 2.375 178.697 176.300 0.036 0.000 1.127 309 R CA 2.478 58.601 56.100 0.038 0.000 0.968 309 R CB -0.625 29.694 30.300 0.031 0.000 0.861 309 R HN 0.031 8.308 8.270 0.012 0.000 0.440 310 K N 0.546 120.958 120.400 0.021 0.000 2.057 310 K HA -0.193 nan 4.320 nan 0.000 0.206 310 K C 2.437 179.043 176.600 0.010 0.000 1.050 310 K CA 3.379 59.675 56.287 0.016 0.000 0.935 310 K CB 0.016 32.522 32.500 0.010 0.000 0.715 310 K HN -0.454 7.705 8.250 0.016 0.100 0.439 311 V N -0.041 119.879 119.914 0.010 0.000 2.287 311 V HA -0.478 nan 4.120 nan 0.000 0.248 311 V C 2.030 178.123 176.094 -0.001 0.000 1.053 311 V CA 4.479 66.782 62.300 0.004 0.000 1.027 311 V CB -0.715 31.115 31.823 0.013 0.000 0.646 311 V HN 0.287 8.484 8.190 0.012 0.000 0.447 312 E N -0.830 119.391 120.200 0.035 0.000 2.058 312 E HA -0.469 nan 4.350 nan 0.000 0.194 312 E C 2.263 178.861 176.600 -0.004 0.000 0.997 312 E CA 3.699 60.140 56.400 0.069 0.000 0.801 312 E CB -0.323 29.482 29.700 0.174 0.000 0.746 312 E HN 0.259 8.647 8.360 0.047 0.000 0.450 313 D N -0.730 119.675 120.400 0.008 0.000 2.144 313 D HA -0.236 nan 4.640 nan 0.000 0.199 313 D C 2.170 178.393 176.300 -0.127 0.000 0.984 313 D CA 3.107 57.088 54.000 -0.032 0.000 0.834 313 D CB -0.774 40.028 40.800 0.002 0.000 0.955 313 D HN -0.097 8.291 8.370 0.030 0.000 0.465 314 A N -0.278 122.479 122.820 -0.105 0.000 1.902 314 A HA -0.210 nan 4.320 nan 0.000 0.217 314 A C 2.286 179.715 177.584 -0.259 0.000 1.181 314 A CA 3.165 55.121 52.037 -0.136 0.000 0.623 314 A CB -0.513 18.459 19.000 -0.047 0.000 0.818 314 A HN -0.458 7.554 8.150 -0.057 0.104 0.443 315 V N -0.857 118.918 119.914 -0.232 0.000 2.358 315 V HA -0.442 nan 4.120 nan 0.000 0.246 315 V C 1.993 177.857 176.094 -0.384 0.000 1.047 315 V CA 4.100 66.245 62.300 -0.258 0.000 1.035 315 V CB -1.167 30.549 31.823 -0.180 0.000 0.658 315 V HN -0.113 7.976 8.190 -0.167 0.000 0.452 316 A N -0.960 121.539 122.820 -0.534 0.000 1.883 316 A HA -0.371 nan 4.320 nan 0.000 0.217 316 A C 2.083 179.498 177.584 -0.282 0.000 1.186 316 A CA 3.606 55.328 52.037 -0.526 0.000 0.624 316 A CB -0.742 18.100 19.000 -0.264 0.000 0.822 316 A HN 0.284 8.164 8.150 -0.451 0.000 0.444 317 K N -2.353 117.845 120.400 -0.336 0.000 2.097 317 K HA -0.275 nan 4.320 nan 0.000 0.205 317 K C 2.331 178.711 176.600 -0.366 0.000 1.050 317 K CA 2.810 58.851 56.287 -0.409 0.000 0.938 317 K CB -0.042 31.979 32.500 -0.799 0.000 0.718 317 K HN -0.207 7.829 8.250 -0.358 0.000 0.442 318 A N -0.113 122.475 122.820 -0.387 0.000 1.969 318 A HA -0.176 nan 4.320 nan 0.000 0.218 318 A C 2.398 179.994 177.584 0.020 0.000 1.169 318 A CA 2.939 54.795 52.037 -0.301 0.000 0.635 318 A CB -0.965 17.562 19.000 -0.787 0.000 0.810 318 A HN -0.184 7.695 8.150 -0.452 0.000 0.445 319 L N -2.089 119.204 121.223 0.117 0.000 2.083 319 L HA -0.334 nan 4.340 nan 0.000 0.209 319 L C 1.643 178.568 176.870 0.093 0.000 1.083 319 L CA 2.762 57.723 54.840 0.201 0.000 0.752 319 L CB -0.139 41.962 42.059 0.070 0.000 0.899 319 L HN -0.355 7.854 8.230 -0.036 0.000 0.433 320 L N -3.774 117.463 121.223 0.023 0.000 2.095 320 L HA -0.187 nan 4.340 nan 0.000 0.204 320 L C 1.875 178.761 176.870 0.027 0.000 1.080 320 L CA 2.306 57.158 54.840 0.020 0.000 0.759 320 L CB -0.142 41.914 42.059 -0.006 0.000 0.914 320 L HN -0.663 7.455 8.230 -0.029 0.094 0.439 321 E N -1.659 118.548 120.200 0.012 0.000 2.051 321 E HA -0.104 nan 4.350 nan 0.000 0.189 321 E C 0.103 176.735 176.600 0.054 0.000 0.979 321 E CA 1.482 57.901 56.400 0.032 0.000 0.803 321 E CB 1.343 31.070 29.700 0.044 0.000 0.761 321 E HN 0.029 8.188 8.360 -0.026 0.187 0.451 322 T N -1.649 112.955 114.554 0.082 0.000 3.226 322 T HA 0.443 nan 4.350 nan 0.000 0.378 322 T C -2.430 172.388 174.700 0.196 0.000 1.380 322 T CA -2.952 59.219 62.100 0.118 0.000 1.396 322 T CB 0.279 69.210 68.868 0.105 0.000 1.044 322 T HN -0.049 8.120 8.240 0.079 0.118 0.586 323 P HA 0.314 nan 4.420 nan 0.000 0.268 323 P C -2.178 175.158 177.300 0.060 0.000 1.205 323 P CA -1.743 61.416 63.100 0.099 0.000 0.771 323 P CB -0.713 31.020 31.700 0.054 0.000 0.858 324 P HA 0.189 nan 4.420 nan 0.000 0.273 324 P C -0.673 176.595 177.300 -0.053 0.000 1.250 324 P CA -1.653 61.392 63.100 -0.091 0.000 0.793 324 P CB -1.036 30.499 31.700 -0.274 0.000 1.011 325 P HA -0.310 nan 4.420 nan 0.000 0.217 325 P C 1.019 178.297 177.300 -0.036 0.000 1.158 325 P CA 3.106 66.187 63.100 -0.032 0.000 0.887 325 P CB -0.064 31.616 31.700 -0.032 0.000 0.792 326 D N -3.684 116.683 120.400 -0.054 0.000 2.309 326 D HA -0.223 nan 4.640 nan 0.000 0.212 326 D C 0.520 176.804 176.300 -0.027 0.000 0.968 326 D CA 2.497 56.472 54.000 -0.043 0.000 0.882 326 D CB -0.553 40.214 40.800 -0.056 0.000 0.918 326 D HN 0.347 8.672 8.370 -0.077 0.000 0.503 327 L N -2.422 118.784 121.223 -0.028 0.000 2.928 327 L HA 0.255 nan 4.340 nan 0.000 0.246 327 L C 0.129 177.001 176.870 0.003 0.000 1.239 327 L CA -0.876 53.960 54.840 -0.006 0.000 1.035 327 L CB -0.305 41.753 42.059 -0.002 0.000 1.360 327 L HN -0.383 7.670 8.230 -0.043 0.152 0.529 328 G N -1.482 107.317 108.800 -0.002 0.000 2.168 328 G HA2 -0.408 nan 3.960 nan 0.000 0.257 328 G HA3 -0.408 nan 3.960 nan 0.000 0.257 328 G C -0.203 174.702 174.900 0.008 0.000 0.997 328 G CA 0.584 45.686 45.100 0.003 0.000 0.708 328 G HN 0.019 8.127 8.290 -0.009 0.177 0.520 329 G N -0.268 108.537 108.800 0.008 0.000 2.828 329 G HA2 0.417 nan 3.960 nan 0.000 0.244 329 G HA3 0.417 nan 3.960 nan 0.000 0.244 329 G C -1.149 173.759 174.900 0.014 0.000 1.365 329 G CA -0.864 44.247 45.100 0.018 0.000 1.041 329 G HN -0.232 7.934 8.290 -0.001 0.123 0.560 330 S N -1.939 113.775 115.700 0.024 0.000 2.603 330 S HA 0.058 nan 4.470 nan 0.000 0.232 330 S C 0.028 174.647 174.600 0.033 0.000 1.016 330 S CA -0.362 57.851 58.200 0.022 0.000 0.976 330 S CB 1.199 64.412 63.200 0.022 0.000 0.921 330 S HN 0.145 8.475 8.310 0.034 0.000 0.516 331 A N 4.174 127.027 122.820 0.055 0.000 2.476 331 A HA -0.026 nan 4.320 nan 0.000 0.275 331 A C 0.207 177.832 177.584 0.069 0.000 1.133 331 A CA 0.524 52.614 52.037 0.088 0.000 0.797 331 A CB -0.342 18.763 19.000 0.175 0.000 1.081 331 A HN -0.737 7.449 8.150 0.059 0.000 0.510 332 G N 3.780 112.615 108.800 0.059 0.000 2.651 332 G HA2 -0.001 nan 3.960 nan 0.000 0.260 332 G HA3 -0.001 nan 3.960 nan 0.000 0.260 332 G C 0.398 175.344 174.900 0.077 0.000 1.216 332 G CA -0.745 44.381 45.100 0.043 0.000 0.913 332 G HN -0.338 7.986 8.290 0.057 0.000 0.535 333 T N 2.806 117.393 114.554 0.056 0.000 2.620 333 T HA -0.513 nan 4.350 nan 0.000 0.267 333 T C 2.271 177.047 174.700 0.125 0.000 1.044 333 T CA 5.146 67.296 62.100 0.084 0.000 1.161 333 T CB -0.212 68.688 68.868 0.054 0.000 0.862 333 T HN -0.035 8.121 8.240 0.031 0.103 0.438 334 E N 1.353 121.604 120.200 0.086 0.000 2.047 334 E HA -0.334 nan 4.350 nan 0.000 0.191 334 E C 1.158 177.803 176.600 0.075 0.000 0.987 334 E CA 3.024 59.467 56.400 0.072 0.000 0.799 334 E CB -0.911 28.818 29.700 0.049 0.000 0.752 334 E HN 0.090 8.489 8.360 0.067 0.000 0.449 335 A N -0.344 122.523 122.820 0.079 0.000 1.892 335 A HA -0.287 nan 4.320 nan 0.000 0.218 335 A C 2.119 179.759 177.584 0.094 0.000 1.188 335 A CA 2.927 55.008 52.037 0.073 0.000 0.631 335 A CB -0.909 18.137 19.000 0.076 0.000 0.822 335 A HN -0.109 8.086 8.150 0.074 0.000 0.447 336 F N -1.935 118.019 119.950 0.007 0.000 2.113 336 F HA -0.388 nan 4.527 nan 0.000 0.297 336 F C 1.609 177.414 175.800 0.007 0.000 1.103 336 F CA 3.782 61.784 58.000 0.005 0.000 1.248 336 F CB 0.409 39.408 39.000 -0.002 0.000 0.999 336 F HN 0.031 8.492 8.300 0.267 0.000 0.475 337 T N 1.997 116.612 114.554 0.102 0.000 2.759 337 T HA -0.497 nan 4.350 nan 0.000 0.269 337 T C 1.798 176.458 174.700 -0.066 0.000 1.042 337 T CA 4.985 67.092 62.100 0.011 0.000 1.140 337 T CB -0.845 68.065 68.868 0.070 0.000 0.864 337 T HN 0.070 8.438 8.240 0.214 0.000 0.455 338 A N 0.482 123.277 122.820 -0.042 0.000 1.877 338 A HA -0.250 nan 4.320 nan 0.000 0.216 338 A C 1.422 178.957 177.584 -0.082 0.000 1.186 338 A CA 3.360 55.369 52.037 -0.047 0.000 0.620 338 A CB -0.893 18.095 19.000 -0.021 0.000 0.822 338 A HN 0.176 8.306 8.150 -0.005 0.017 0.443 339 T N -0.992 113.488 114.554 -0.123 0.000 3.023 339 T HA -0.120 nan 4.350 nan 0.000 0.266 339 T C 1.905 176.557 174.700 -0.080 0.000 1.093 339 T CA 3.300 65.343 62.100 -0.095 0.000 1.129 339 T CB -0.365 68.459 68.868 -0.074 0.000 0.899 339 T HN -0.494 7.662 8.240 -0.141 0.000 0.491 340 V N 3.059 122.826 119.914 -0.245 0.000 2.295 340 V HA -0.393 nan 4.120 nan 0.000 0.246 340 V C 1.776 177.831 176.094 -0.066 0.000 1.049 340 V CA 4.636 66.821 62.300 -0.191 0.000 1.024 340 V CB -0.884 30.792 31.823 -0.245 0.000 0.648 340 V HN -0.260 7.711 8.190 -0.365 0.000 0.447 341 L N -2.289 118.893 121.223 -0.069 0.000 2.083 341 L HA -0.476 nan 4.340 nan 0.000 0.209 341 L C 2.296 179.133 176.870 -0.055 0.000 1.083 341 L CA 3.037 57.849 54.840 -0.047 0.000 0.752 341 L CB -0.724 41.311 42.059 -0.040 0.000 0.899 341 L HN -0.224 7.954 8.230 -0.088 0.000 0.433 342 R N -2.212 118.238 120.500 -0.083 0.000 2.091 342 R HA -0.381 nan 4.340 nan 0.000 0.238 342 R C 2.299 178.457 176.300 -0.238 0.000 1.136 342 R CA 3.147 59.157 56.100 -0.151 0.000 0.959 342 R CB -0.198 29.983 30.300 -0.199 0.000 0.856 342 R HN 0.054 8.277 8.270 -0.078 0.000 0.437 343 H N -2.733 116.287 119.070 -0.083 0.000 2.428 343 H HA -0.142 nan 4.556 nan 0.000 0.296 343 H C 1.470 176.763 175.328 -0.059 0.000 1.062 343 H CA 2.475 58.479 56.048 -0.073 0.000 1.350 343 H CB 0.490 30.196 29.762 -0.094 0.000 1.403 343 H HN -0.588 7.672 8.280 -0.033 0.000 0.533 344 L N -1.675 119.564 121.223 0.027 0.000 2.376 344 L HA -0.122 nan 4.340 nan 0.000 0.219 344 L C -0.942 175.919 176.870 -0.013 0.000 1.133 344 L CA 0.289 55.132 54.840 0.005 0.000 0.816 344 L CB -0.043 42.012 42.059 -0.008 0.000 0.933 344 L HN -0.226 7.887 8.230 0.013 0.125 0.449 345 A N 0.000 122.800 122.820 -0.033 0.000 2.254 345 A HA 0.000 nan 4.320 nan 0.000 0.244 345 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 345 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 345 A HN 0.000 8.068 8.150 -0.048 0.054 0.486