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 2jks_1_A DATA FIRST_RESID 4 DATA SEQUENCE TSRLTVAGSD AKCDFXXPAT QDSPPVSGSL TLSKGRMTAT FEcSATQALS DATA SEQUENCE ISTIPTNIEQ NVcDPKKTTN GTVcQFGANG SAGTEVTLKD LLETDRIVNW DATA SEQUENCE KVNEQXXXXX XSQKWSLELH NEDLPLTDKA FVVGcQATSA XXXXXSGKTA DATA SEQUENCE ACKLTVNVEA RASSLAENNV VTcAYGKGSN PNPVEVEMST EKNTLTINcG DATA SEQUENCE SDGSLQPTTY AEEYcVADSK DVNRcSTTRF VEIFPKFLKS WWVTETQKRT DATA SEQUENCE SATLTIPQTD LPEADQQFLV GcVPKKTXXX XXXXXXXXXX XXAAPTScTV DATA SEQUENCE LVTVKAHHHH HH 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.819 174.700 0.198 0.000 1.109 4 T CA 0.000 62.175 62.100 0.124 0.000 1.349 4 T CB 0.000 68.915 68.868 0.078 0.000 0.612 5 S N 3.960 119.735 115.700 0.125 0.000 2.548 5 S HA 0.892 5.362 4.470 -0.002 0.000 0.286 5 S C -0.847 173.695 174.600 -0.097 0.000 1.098 5 S CA -1.058 57.147 58.200 0.009 0.000 0.930 5 S CB 2.538 65.847 63.200 0.181 0.000 1.070 5 S HN 0.805 nan 8.310 nan 0.000 0.480 6 R N 1.089 121.446 120.500 -0.238 0.000 2.564 6 R HA 0.581 4.920 4.340 -0.002 0.000 0.284 6 R C -2.274 173.930 176.300 -0.160 0.000 1.031 6 R CA -0.801 55.212 56.100 -0.146 0.000 0.904 6 R CB 1.448 31.680 30.300 -0.113 0.000 1.199 6 R HN 0.696 nan 8.270 nan 0.000 0.443 7 L N 3.058 124.237 121.223 -0.073 0.000 2.313 7 L HA 0.555 4.894 4.340 -0.002 0.000 0.283 7 L C -1.166 175.702 176.870 -0.003 0.000 1.013 7 L CA 0.148 54.974 54.840 -0.022 0.000 0.816 7 L CB 2.201 44.270 42.059 0.016 0.000 1.236 7 L HN 0.623 nan 8.230 nan 0.000 0.419 8 T N 4.336 118.899 114.554 0.016 0.000 2.829 8 T HA 0.732 5.081 4.350 -0.002 0.000 0.280 8 T C -0.943 173.789 174.700 0.053 0.000 0.999 8 T CA -0.474 61.640 62.100 0.024 0.000 0.983 8 T CB 1.646 70.522 68.868 0.014 0.000 0.968 8 T HN 0.349 nan 8.240 nan 0.000 0.446 9 V N 1.772 121.713 119.914 0.044 0.000 2.577 9 V HA 0.874 4.993 4.120 -0.002 0.000 0.303 9 V C -0.464 175.654 176.094 0.040 0.000 1.042 9 V CA -0.940 61.392 62.300 0.053 0.000 0.872 9 V CB 1.572 33.419 31.823 0.042 0.000 0.998 9 V HN 1.119 nan 8.190 nan 0.000 0.423 10 A N 3.134 125.983 122.820 0.048 0.000 2.402 10 A HA 0.873 5.192 4.320 -0.002 0.000 0.291 10 A C 0.566 178.176 177.584 0.043 0.000 1.051 10 A CA 0.218 52.278 52.037 0.037 0.000 0.716 10 A CB 1.238 20.258 19.000 0.034 0.000 1.223 10 A HN 2.099 nan 8.150 nan 0.000 0.425 11 G N 2.093 110.913 108.800 0.033 0.000 2.629 11 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.313 11 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.313 11 G C 0.963 175.889 174.900 0.043 0.000 1.217 11 G CA 1.314 46.434 45.100 0.033 0.000 0.994 11 G HN 2.228 nan 8.290 nan 0.000 0.549 12 S N 0.776 116.509 115.700 0.055 0.000 2.537 12 S HA 0.502 4.971 4.470 -0.002 0.000 0.246 12 S C -0.528 174.145 174.600 0.121 0.000 1.036 12 S CA 0.270 58.514 58.200 0.074 0.000 1.041 12 S CB 0.529 63.763 63.200 0.057 0.000 0.799 12 S HN 0.531 nan 8.310 nan 0.000 0.456 13 D N 2.054 122.526 120.400 0.120 0.000 2.391 13 D HA 0.641 5.280 4.640 -0.002 0.000 0.245 13 D C -0.699 175.702 176.300 0.168 0.000 1.069 13 D CA -0.121 53.975 54.000 0.161 0.000 0.831 13 D CB 1.931 42.806 40.800 0.125 0.000 1.204 13 D HN 0.394 nan 8.370 nan 0.000 0.503 14 A N 2.130 125.100 122.820 0.251 0.000 2.365 14 A HA 0.706 5.025 4.320 -0.002 0.000 0.318 14 A C -0.648 177.116 177.584 0.300 0.000 1.091 14 A CA -0.770 51.428 52.037 0.269 0.000 0.763 14 A CB 1.262 20.447 19.000 0.309 0.000 1.248 14 A HN 0.295 nan 8.150 nan 0.000 0.442 15 K N 0.695 121.204 120.400 0.183 0.000 2.507 15 K HA 0.540 4.859 4.320 -0.002 0.000 0.252 15 K C -1.510 175.100 176.600 0.017 0.000 0.943 15 K CA -0.008 56.321 56.287 0.071 0.000 0.808 15 K CB 1.639 34.156 32.500 0.028 0.000 1.142 15 K HN 0.633 nan 8.250 nan 0.000 0.426 16 C N 2.154 121.409 119.300 -0.075 0.000 2.329 16 C HA 0.552 5.012 4.460 -0.002 0.000 0.329 16 C C -0.635 174.121 174.990 -0.390 0.000 1.275 16 C CA -0.920 57.963 59.018 -0.224 0.000 1.726 16 C CB 0.446 28.081 27.740 -0.174 0.000 2.291 16 C HN 0.685 nan 8.230 nan 0.000 0.514 17 D N 1.821 121.910 120.400 -0.519 0.000 2.502 17 D HA 0.607 5.246 4.640 -0.002 0.000 0.249 17 D C -0.670 175.308 176.300 -0.536 0.000 1.092 17 D CA 0.034 53.814 54.000 -0.368 0.000 0.839 17 D CB 1.558 42.253 40.800 -0.175 0.000 1.264 17 D HN 0.339 nan 8.370 nan 0.000 0.511 22 A N -0.162 122.681 122.820 0.038 0.000 2.295 22 A HA 0.638 4.957 4.320 -0.002 0.000 0.318 22 A C 1.385 178.986 177.584 0.028 0.000 1.134 22 A CA 0.233 52.292 52.037 0.038 0.000 0.827 22 A CB 1.001 20.029 19.000 0.048 0.000 1.136 22 A HN 0.029 nan 8.150 nan 0.000 0.493 23 T N 1.055 115.624 114.554 0.025 0.000 2.614 23 T HA -0.068 4.281 4.350 -0.002 0.000 0.263 23 T C 1.036 175.748 174.700 0.019 0.000 1.055 23 T CA 2.090 64.202 62.100 0.020 0.000 1.162 23 T CB -0.287 68.591 68.868 0.017 0.000 0.863 23 T HN 0.840 nan 8.240 nan 0.000 0.414 24 Q N 1.128 120.941 119.800 0.021 0.000 3.106 24 Q HA 0.468 4.807 4.340 -0.002 0.000 0.247 24 Q C -0.779 175.237 176.000 0.027 0.000 1.033 24 Q CA -1.146 54.670 55.803 0.021 0.000 0.888 24 Q CB 0.420 29.169 28.738 0.018 0.000 1.586 24 Q HN 0.301 nan 8.270 nan 0.000 0.482 25 D N 0.124 120.540 120.400 0.027 0.000 2.411 25 D HA 0.339 4.978 4.640 -0.002 0.000 0.251 25 D C -0.645 175.677 176.300 0.037 0.000 1.201 25 D CA -0.399 53.622 54.000 0.034 0.000 0.996 25 D CB 1.094 41.912 40.800 0.030 0.000 1.101 25 D HN 0.598 nan 8.370 nan 0.000 0.504 26 S N -1.600 114.128 115.700 0.047 0.000 2.535 26 S HA 0.541 5.010 4.470 -0.002 0.000 0.272 26 S C -2.816 171.817 174.600 0.056 0.000 1.149 26 S CA -1.107 57.122 58.200 0.048 0.000 0.888 26 S CB 1.253 64.486 63.200 0.054 0.000 1.110 26 S HN 0.536 nan 8.310 nan 0.000 0.463 27 P HA 0.344 nan 4.420 nan 0.000 0.271 27 P C -2.810 174.518 177.300 0.047 0.000 1.238 27 P CA -0.947 62.173 63.100 0.034 0.000 0.794 27 P CB -1.267 30.435 31.700 0.004 0.000 0.959 28 P HA 0.004 nan 4.420 nan 0.000 0.267 28 P C -0.128 177.178 177.300 0.008 0.000 1.205 28 P CA -0.028 63.099 63.100 0.046 0.000 0.765 28 P CB 0.217 31.846 31.700 -0.118 0.000 0.828 29 V N 4.223 124.168 119.914 0.052 0.000 2.485 29 V HA 0.121 4.240 4.120 -0.002 0.000 0.287 29 V C -0.164 175.927 176.094 -0.005 0.000 1.022 29 V CA 0.742 63.053 62.300 0.018 0.000 1.067 29 V CB -0.143 31.691 31.823 0.019 0.000 0.967 29 V HN 0.542 nan 8.190 nan 0.000 0.479 30 S N 4.763 120.442 115.700 -0.035 0.000 2.503 30 S HA 0.936 5.405 4.470 -0.002 0.000 0.301 30 S C 0.114 174.688 174.600 -0.044 0.000 1.087 30 S CA -0.021 58.142 58.200 -0.063 0.000 1.042 30 S CB 1.737 64.877 63.200 -0.100 0.000 1.043 30 S HN 1.298 nan 8.310 nan 0.000 0.489 31 G N 0.710 109.481 108.800 -0.048 0.000 2.645 31 G HA2 0.686 4.645 3.960 -0.002 0.000 0.292 31 G HA3 0.686 4.645 3.960 -0.002 0.000 0.292 31 G C -1.493 173.373 174.900 -0.058 0.000 1.415 31 G CA -0.565 44.513 45.100 -0.038 0.000 0.785 31 G HN 0.637 nan 8.290 nan 0.000 0.483 32 S N -1.393 114.277 115.700 -0.050 0.000 2.595 32 S HA 0.836 5.305 4.470 -0.002 0.000 0.281 32 S C -1.078 173.493 174.600 -0.050 0.000 1.117 32 S CA -0.562 57.596 58.200 -0.070 0.000 0.873 32 S CB 1.769 64.927 63.200 -0.069 0.000 1.108 32 S HN 1.301 nan 8.310 nan 0.000 0.477 33 L N -1.148 120.035 121.223 -0.066 0.000 2.491 33 L HA 0.917 5.256 4.340 -0.002 0.000 0.254 33 L C -0.838 175.996 176.870 -0.061 0.000 1.048 33 L CA -0.573 54.245 54.840 -0.037 0.000 0.855 33 L CB 1.540 43.600 42.059 0.001 0.000 1.466 33 L HN 0.477 nan 8.230 nan 0.000 0.409 34 T N 1.690 116.221 114.554 -0.037 0.000 2.824 34 T HA 0.727 5.076 4.350 -0.002 0.000 0.282 34 T C -0.494 174.192 174.700 -0.023 0.000 0.993 34 T CA -0.334 61.741 62.100 -0.041 0.000 0.967 34 T CB 1.218 70.069 68.868 -0.029 0.000 0.960 34 T HN 0.534 nan 8.240 nan 0.000 0.441 35 L N 3.064 124.273 121.223 -0.024 0.000 2.334 35 L HA 0.816 5.155 4.340 -0.002 0.000 0.275 35 L C 0.359 177.228 176.870 -0.001 0.000 1.036 35 L CA -0.493 54.343 54.840 -0.006 0.000 0.807 35 L CB 1.552 43.611 42.059 0.000 0.000 1.231 35 L HN 0.862 nan 8.230 nan 0.000 0.438 36 S N 0.443 116.144 115.700 0.002 0.000 2.636 36 S HA 0.274 4.744 4.470 -0.002 0.000 0.266 36 S C -1.035 173.567 174.600 0.003 0.000 1.147 36 S CA -1.180 57.022 58.200 0.003 0.000 0.815 36 S CB 1.277 64.477 63.200 -0.001 0.000 1.119 36 S HN 0.509 nan 8.310 nan 0.000 0.470 37 K N 0.337 120.738 120.400 0.002 0.000 2.477 37 K HA 0.253 4.572 4.320 -0.002 0.000 0.275 37 K C 1.404 178.003 176.600 -0.001 0.000 1.054 37 K CA 1.795 58.081 56.287 -0.000 0.000 1.135 37 K CB -0.676 31.823 32.500 -0.003 0.000 0.854 37 K HN 1.499 nan 8.250 nan 0.000 0.484 38 G N 4.066 112.865 108.800 -0.002 0.000 2.217 38 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.246 38 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.246 38 G C -0.084 174.817 174.900 0.001 0.000 0.990 38 G CA 0.260 45.358 45.100 -0.002 0.000 0.627 38 G HN 0.666 nan 8.290 nan 0.000 0.522 39 R N -0.430 120.072 120.500 0.003 0.000 2.718 39 R HA 0.444 4.783 4.340 -0.002 0.000 0.266 39 R C 0.616 176.920 176.300 0.007 0.000 1.776 39 R CA -0.656 55.449 56.100 0.007 0.000 1.567 39 R CB 0.358 30.662 30.300 0.007 0.000 1.336 39 R HN 0.165 nan 8.270 nan 0.000 0.619 40 M N -0.053 119.551 119.600 0.007 0.000 2.382 40 M HA 0.139 4.618 4.480 -0.002 0.000 0.247 40 M C 0.013 176.313 176.300 -0.000 0.000 1.104 40 M CA 0.613 55.917 55.300 0.007 0.000 1.030 40 M CB 0.817 33.425 32.600 0.013 0.000 1.424 40 M HN 0.106 nan 8.290 nan 0.000 0.486 41 T N 1.291 115.847 114.554 0.004 0.000 2.809 41 T HA 0.688 5.037 4.350 -0.002 0.000 0.284 41 T C -0.425 174.285 174.700 0.017 0.000 0.992 41 T CA -0.494 61.606 62.100 -0.000 0.000 0.957 41 T CB 2.101 70.982 68.868 0.023 0.000 0.942 41 T HN 0.208 nan 8.240 nan 0.000 0.439 42 A N 2.927 125.738 122.820 -0.016 0.000 2.312 42 A HA 0.860 5.179 4.320 -0.002 0.000 0.328 42 A C 0.437 178.164 177.584 0.238 0.000 1.158 42 A CA -0.762 51.327 52.037 0.088 0.000 0.821 42 A CB 0.666 19.711 19.000 0.075 0.000 1.170 42 A HN 0.818 nan 8.150 nan 0.000 0.490 43 T N -1.344 113.430 114.554 0.365 0.000 2.887 43 T HA 0.703 5.052 4.350 -0.002 0.000 0.288 43 T C -1.123 173.954 174.700 0.629 0.000 1.021 43 T CA -0.478 61.922 62.100 0.500 0.000 1.000 43 T CB 1.254 70.303 68.868 0.302 0.000 1.034 43 T HN 0.801 nan 8.240 nan 0.000 0.467 44 F N 1.481 121.716 119.950 0.475 0.000 2.562 44 F HA 0.655 5.182 4.527 -0.001 0.000 0.319 44 F C -0.631 175.391 175.800 0.369 0.000 1.154 44 F CA -1.377 56.815 58.000 0.319 0.000 0.931 44 F CB 1.918 40.949 39.000 0.052 0.000 1.198 44 F HN 0.944 nan 8.300 nan 0.000 0.444 45 E N 5.317 125.476 120.200 -0.068 0.000 2.266 45 E HA 0.657 5.006 4.350 -0.002 0.000 0.268 45 E C -1.818 174.588 176.600 -0.324 0.000 0.879 45 E CA -0.585 55.714 56.400 -0.169 0.000 0.762 45 E CB 1.667 31.328 29.700 -0.065 0.000 1.199 45 E HN 0.707 nan 8.360 nan 0.000 0.422 46 c N 3.158 121.642 118.600 -0.193 0.000 2.397 46 c HA 0.667 5.236 4.570 -0.002 0.000 0.325 46 c C -0.605 173.498 174.090 0.020 0.000 1.201 46 c CA -0.661 55.631 56.329 -0.062 0.000 1.377 46 c CB 0.346 42.900 42.510 0.073 0.000 2.038 46 c HN 0.704 nan 8.230 nan 0.000 0.457 47 S N 1.935 117.667 115.700 0.053 0.000 2.570 47 S HA 0.974 5.443 4.470 -0.002 0.000 0.286 47 S C -0.824 173.869 174.600 0.155 0.000 1.099 47 S CA -0.418 57.818 58.200 0.061 0.000 0.913 47 S CB 2.025 65.222 63.200 -0.004 0.000 1.085 47 S HN 1.470 nan 8.310 nan 0.000 0.480 48 A N 1.349 124.246 122.820 0.128 0.000 2.594 48 A HA 0.870 5.189 4.320 -0.002 0.000 0.291 48 A C 0.094 177.725 177.584 0.079 0.000 1.105 48 A CA -0.494 51.638 52.037 0.157 0.000 0.694 48 A CB 0.834 19.935 19.000 0.169 0.000 1.291 48 A HN 1.576 nan 8.150 nan 0.000 0.410 49 T N -1.047 113.552 114.554 0.075 0.000 2.860 49 T HA 0.277 4.626 4.350 -0.002 0.000 0.299 49 T C 0.893 175.611 174.700 0.030 0.000 1.045 49 T CA 0.373 62.499 62.100 0.043 0.000 1.071 49 T CB 0.461 69.355 68.868 0.042 0.000 0.985 49 T HN 0.616 nan 8.240 nan 0.000 0.537 50 Q N 0.947 120.757 119.800 0.018 0.000 2.248 50 Q HA -0.115 4.224 4.340 -0.002 0.000 0.208 50 Q C 2.395 178.398 176.000 0.006 0.000 0.984 50 Q CA 1.627 57.436 55.803 0.010 0.000 0.875 50 Q CB -0.471 28.270 28.738 0.006 0.000 0.910 50 Q HN 0.913 nan 8.270 nan 0.000 0.433 51 A N -0.031 122.794 122.820 0.008 0.000 2.208 51 A HA 0.127 4.446 4.320 -0.002 0.000 0.209 51 A C 0.562 178.143 177.584 -0.005 0.000 1.161 51 A CA 0.120 52.158 52.037 0.002 0.000 0.782 51 A CB 0.127 19.129 19.000 0.004 0.000 0.816 51 A HN 0.170 nan 8.150 nan 0.000 0.477 52 L N 1.340 122.561 121.223 -0.004 0.000 2.295 52 L HA 0.347 4.686 4.340 -0.002 0.000 0.285 52 L C 0.174 177.023 176.870 -0.035 0.000 1.035 52 L CA -0.619 54.206 54.840 -0.025 0.000 0.806 52 L CB 1.889 43.934 42.059 -0.023 0.000 1.214 52 L HN 0.258 nan 8.230 nan 0.000 0.426 53 S N 3.422 119.090 115.700 -0.054 0.000 2.499 53 S HA 0.673 5.142 4.470 -0.002 0.000 0.279 53 S C -0.416 174.128 174.600 -0.093 0.000 1.219 53 S CA -0.763 57.405 58.200 -0.053 0.000 1.062 53 S CB 1.102 64.276 63.200 -0.043 0.000 0.978 53 S HN 0.415 nan 8.310 nan 0.000 0.489 54 I N 3.053 123.584 120.570 -0.066 0.000 2.412 54 I HA 0.441 4.610 4.170 -0.002 0.000 0.296 54 I C 0.437 176.531 176.117 -0.038 0.000 0.987 54 I CA -0.489 60.760 61.300 -0.085 0.000 1.180 54 I CB 1.912 39.911 38.000 -0.002 0.000 1.340 54 I HN 0.886 nan 8.210 nan 0.000 0.455 55 S N 2.790 118.448 115.700 -0.069 0.000 2.677 55 S HA 0.743 5.212 4.470 -0.002 0.000 0.304 55 S C -0.262 174.301 174.600 -0.061 0.000 1.108 55 S CA -0.673 57.498 58.200 -0.048 0.000 0.944 55 S CB 1.953 65.106 63.200 -0.079 0.000 1.127 55 S HN 0.678 nan 8.310 nan 0.000 0.511 56 T N -1.221 113.276 114.554 -0.095 0.000 2.936 56 T HA 0.764 5.113 4.350 -0.002 0.000 0.282 56 T C -0.601 173.972 174.700 -0.213 0.000 1.003 56 T CA -0.722 61.273 62.100 -0.176 0.000 1.005 56 T CB 0.391 69.057 68.868 -0.337 0.000 1.097 56 T HN 0.507 nan 8.240 nan 0.000 0.532 57 I N 2.248 122.667 120.570 -0.253 0.000 2.439 57 I HA 0.414 4.583 4.170 -0.002 0.000 0.285 57 I C -2.473 173.510 176.117 -0.225 0.000 1.021 57 I CA -2.334 58.782 61.300 -0.308 0.000 1.091 57 I CB 2.079 39.709 38.000 -0.618 0.000 1.242 57 I HN 0.480 nan 8.210 nan 0.000 0.439 58 P HA 0.115 nan 4.420 nan 0.000 0.272 58 P C 1.018 178.215 177.300 -0.170 0.000 1.254 58 P CA -0.260 62.744 63.100 -0.161 0.000 0.795 58 P CB 0.336 31.969 31.700 -0.111 0.000 1.022 59 T N -3.431 111.045 114.554 -0.130 0.000 2.833 59 T HA -0.141 4.208 4.350 -0.002 0.000 0.269 59 T C 0.822 175.468 174.700 -0.090 0.000 1.054 59 T CA 1.225 63.261 62.100 -0.106 0.000 1.135 59 T CB -0.699 68.123 68.868 -0.076 0.000 0.869 59 T HN 0.284 nan 8.240 nan 0.000 0.466 60 N N 0.527 119.176 118.700 -0.084 0.000 2.706 60 N HA 0.315 5.054 4.740 -0.002 0.000 0.240 60 N C 0.383 175.831 175.510 -0.103 0.000 1.039 60 N CA -0.615 52.397 53.050 -0.064 0.000 0.888 60 N CB 0.554 39.027 38.487 -0.023 0.000 1.128 60 N HN 0.351 nan 8.380 nan 0.000 0.512 61 I N 1.666 122.114 120.570 -0.204 0.000 2.567 61 I HA -0.129 4.040 4.170 -0.002 0.000 0.257 61 I C 1.295 177.356 176.117 -0.093 0.000 1.184 61 I CA 1.176 62.288 61.300 -0.313 0.000 1.451 61 I CB 0.366 37.900 38.000 -0.777 0.000 1.089 61 I HN 0.500 nan 8.210 nan 0.000 0.441 62 E N -0.160 120.046 120.200 0.011 0.000 2.482 62 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 62 E C 1.533 178.179 176.600 0.077 0.000 1.047 62 E CA 0.496 56.971 56.400 0.124 0.000 0.869 62 E CB 0.259 30.057 29.700 0.164 0.000 0.836 62 E HN 0.674 nan 8.360 nan 0.000 0.520 63 Q N -0.767 119.049 119.800 0.028 0.000 2.471 63 Q HA 0.140 4.479 4.340 -0.002 0.000 0.259 63 Q C 0.276 176.269 176.000 -0.013 0.000 0.850 63 Q CA 0.140 55.948 55.803 0.009 0.000 0.981 63 Q CB 0.948 29.687 28.738 0.002 0.000 1.180 63 Q HN 0.047 nan 8.270 nan 0.000 0.571 64 N N 0.433 119.113 118.700 -0.032 0.000 2.321 64 N HA 0.443 5.182 4.740 -0.002 0.000 0.290 64 N C -0.894 174.569 175.510 -0.079 0.000 1.212 64 N CA -0.223 52.796 53.050 -0.052 0.000 0.767 64 N CB 2.888 41.345 38.487 -0.050 0.000 1.494 64 N HN -0.062 nan 8.380 nan 0.000 0.479 65 V N -2.473 117.384 119.914 -0.095 0.000 3.155 65 V HA 0.681 4.800 4.120 -0.002 0.000 0.313 65 V C -0.233 175.858 176.094 -0.004 0.000 1.162 65 V CA -0.745 61.498 62.300 -0.095 0.000 1.048 65 V CB 1.405 33.031 31.823 -0.329 0.000 1.092 65 V HN 0.692 nan 8.190 nan 0.000 0.447 66 c N 1.761 120.413 118.600 0.086 0.000 2.330 66 c HA 0.615 5.184 4.570 -0.002 0.000 0.344 66 c C -0.151 174.029 174.090 0.149 0.000 1.273 66 c CA 0.001 56.394 56.329 0.106 0.000 1.879 66 c CB 0.083 42.671 42.510 0.131 0.000 2.376 66 c HN 0.952 nan 8.230 nan 0.000 0.534 67 D N 3.255 123.717 120.400 0.103 0.000 2.412 67 D HA 0.282 4.921 4.640 -0.002 0.000 0.224 67 D C -1.706 174.642 176.300 0.081 0.000 1.093 67 D CA -1.978 52.084 54.000 0.102 0.000 0.850 67 D CB 1.358 42.202 40.800 0.072 0.000 1.046 67 D HN 0.234 nan 8.370 nan 0.000 0.507 68 P HA -0.029 nan 4.420 nan 0.000 0.234 68 P C 0.760 178.084 177.300 0.040 0.000 1.167 68 P CA 0.778 63.911 63.100 0.056 0.000 0.763 68 P CB 0.356 32.079 31.700 0.038 0.000 0.835 69 K N -0.451 119.973 120.400 0.041 0.000 2.262 69 K HA 0.017 4.336 4.320 -0.002 0.000 0.200 69 K C 1.013 177.630 176.600 0.028 0.000 1.049 69 K CA 0.361 56.666 56.287 0.030 0.000 0.979 69 K CB 0.087 32.605 32.500 0.030 0.000 0.773 69 K HN 0.048 nan 8.250 nan 0.000 0.474 70 K N 2.379 122.798 120.400 0.033 0.000 2.206 70 K HA 0.022 4.341 4.320 -0.002 0.000 0.268 70 K C 0.634 177.250 176.600 0.027 0.000 1.111 70 K CA -0.046 56.257 56.287 0.027 0.000 0.955 70 K CB 0.484 33.000 32.500 0.027 0.000 1.406 70 K HN 0.056 nan 8.250 nan 0.000 0.427 71 T N -1.579 112.989 114.554 0.022 0.000 3.046 71 T HA -0.019 4.330 4.350 -0.002 0.000 0.242 71 T C 0.887 175.597 174.700 0.017 0.000 1.018 71 T CA 0.264 62.377 62.100 0.022 0.000 1.131 71 T CB -0.181 68.700 68.868 0.020 0.000 0.904 71 T HN 0.464 nan 8.240 nan 0.000 0.459 72 T N 2.304 116.866 114.554 0.014 0.000 2.817 72 T HA 0.567 4.916 4.350 -0.002 0.000 0.293 72 T C -0.258 174.448 174.700 0.011 0.000 0.964 72 T CA -0.882 61.225 62.100 0.011 0.000 1.085 72 T CB 0.780 69.653 68.868 0.009 0.000 0.921 72 T HN 0.799 nan 8.240 nan 0.000 0.502 73 N N 0.929 119.634 118.700 0.009 0.000 3.439 73 N HA 0.653 5.392 4.740 -0.002 0.000 0.313 73 N C 0.144 175.658 175.510 0.006 0.000 1.598 73 N CA -1.365 51.691 53.050 0.009 0.000 0.830 73 N CB 0.839 39.332 38.487 0.010 0.000 1.849 73 N HN 0.657 nan 8.380 nan 0.000 0.598 74 G N -0.320 108.483 108.800 0.005 0.000 3.310 74 G HA2 0.302 4.261 3.960 -0.002 0.000 0.176 74 G HA3 0.302 4.261 3.960 -0.002 0.000 0.176 74 G C -0.678 174.222 174.900 -0.000 0.000 1.307 74 G CA -0.027 45.074 45.100 0.001 0.000 0.935 74 G HN 0.639 nan 8.290 nan 0.000 0.628 75 T N 0.224 114.775 114.554 -0.004 0.000 2.779 75 T HA 0.395 4.744 4.350 -0.002 0.000 0.296 75 T C 0.150 174.845 174.700 -0.008 0.000 0.938 75 T CA -0.456 61.638 62.100 -0.009 0.000 1.119 75 T CB 0.383 69.242 68.868 -0.015 0.000 0.891 75 T HN 0.243 nan 8.240 nan 0.000 0.526 76 V N 5.336 125.248 119.914 -0.005 0.000 2.655 76 V HA 0.105 4.224 4.120 -0.002 0.000 0.300 76 V C 0.850 176.939 176.094 -0.009 0.000 1.044 76 V CA -0.543 61.759 62.300 0.003 0.000 1.095 76 V CB 0.433 32.263 31.823 0.010 0.000 0.952 76 V HN 1.072 nan 8.190 nan 0.000 0.485 77 c N 6.179 124.785 118.600 0.008 0.000 2.322 77 c HA 0.305 4.874 4.570 -0.002 0.000 0.343 77 c C 0.514 174.600 174.090 -0.007 0.000 1.190 77 c CA -0.816 55.502 56.329 -0.019 0.000 1.704 77 c CB -1.162 41.372 42.510 0.039 0.000 2.293 77 c HN 0.817 nan 8.230 nan 0.000 0.523 78 Q N 2.574 122.310 119.800 -0.106 0.000 2.278 78 Q HA 0.493 4.832 4.340 -0.002 0.000 0.257 78 Q C -1.150 174.730 176.000 -0.200 0.000 0.928 78 Q CA 0.081 55.845 55.803 -0.065 0.000 0.932 78 Q CB 1.449 30.151 28.738 -0.059 0.000 1.221 78 Q HN 0.616 nan 8.270 nan 0.000 0.434 79 F N 1.260 121.209 119.950 -0.001 0.000 2.427 79 F HA 0.495 5.021 4.527 -0.001 0.000 0.348 79 F C 1.018 176.820 175.800 0.004 0.000 1.125 79 F CA 0.091 58.094 58.000 0.005 0.000 0.989 79 F CB 1.603 40.611 39.000 0.014 0.000 1.165 79 F HN 0.864 nan 8.300 nan 0.000 0.442 80 G N 1.980 110.859 108.800 0.132 0.000 2.601 80 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.252 80 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.252 80 G C 0.789 175.717 174.900 0.047 0.000 1.294 80 G CA -0.090 45.058 45.100 0.080 0.000 0.912 80 G HN 1.086 nan 8.290 nan 0.000 0.574 81 A N -0.495 122.348 122.820 0.038 0.000 2.123 81 A HA 0.264 4.583 4.320 -0.002 0.000 0.214 81 A C 1.872 179.474 177.584 0.031 0.000 1.152 81 A CA 2.006 54.058 52.037 0.024 0.000 0.728 81 A CB -0.414 18.596 19.000 0.017 0.000 0.814 81 A HN 1.488 nan 8.150 nan 0.000 0.464 82 N N -1.679 117.049 118.700 0.046 0.000 2.445 82 N HA 0.238 4.977 4.740 -0.002 0.000 0.204 82 N C 1.003 176.549 175.510 0.059 0.000 1.098 82 N CA 0.552 53.628 53.050 0.043 0.000 0.859 82 N CB -0.195 38.314 38.487 0.036 0.000 1.249 82 N HN 0.202 nan 8.380 nan 0.000 0.462 83 G N -0.336 108.521 108.800 0.095 0.000 2.507 83 G HA2 0.489 4.448 3.960 -0.002 0.000 0.271 83 G HA3 0.489 4.448 3.960 -0.002 0.000 0.271 83 G C -1.019 173.986 174.900 0.176 0.000 1.189 83 G CA -0.375 44.801 45.100 0.127 0.000 0.859 83 G HN 0.200 nan 8.290 nan 0.000 0.542 84 S N -1.179 114.620 115.700 0.166 0.000 2.536 84 S HA 0.643 5.112 4.470 -0.002 0.000 0.271 84 S C -0.276 174.429 174.600 0.174 0.000 1.134 84 S CA 0.090 58.390 58.200 0.167 0.000 0.897 84 S CB 1.639 64.891 63.200 0.086 0.000 1.094 84 S HN 1.563 nan 8.310 nan 0.000 0.473 85 A N 2.792 125.744 122.820 0.220 0.000 3.308 85 A HA 0.702 5.021 4.320 -0.002 0.000 0.275 85 A C 0.894 178.553 177.584 0.125 0.000 0.950 85 A CA 0.279 52.414 52.037 0.164 0.000 0.987 85 A CB -0.696 18.459 19.000 0.258 0.000 1.146 85 A HN 2.069 nan 8.150 nan 0.000 0.488 86 G N 0.246 109.097 108.800 0.085 0.000 2.527 86 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.268 86 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.268 86 G C 0.078 175.012 174.900 0.055 0.000 1.175 86 G CA 0.214 45.351 45.100 0.062 0.000 0.962 86 G HN 1.231 nan 8.290 nan 0.000 0.560 87 T N 1.001 115.583 114.554 0.047 0.000 2.906 87 T HA 0.555 4.904 4.350 -0.002 0.000 0.295 87 T C -0.450 174.265 174.700 0.025 0.000 1.075 87 T CA -0.479 61.638 62.100 0.029 0.000 1.005 87 T CB 1.925 70.806 68.868 0.021 0.000 1.136 87 T HN 0.636 nan 8.240 nan 0.000 0.498 88 E N 1.604 121.808 120.200 0.006 0.000 2.415 88 E HA 0.351 4.700 4.350 -0.002 0.000 0.260 88 E C -0.059 176.538 176.600 -0.004 0.000 1.016 88 E CA -0.245 56.152 56.400 -0.006 0.000 0.924 88 E CB 0.476 30.165 29.700 -0.020 0.000 0.961 88 E HN 0.412 nan 8.360 nan 0.000 0.459 89 V N -0.000 119.909 119.914 -0.008 0.000 3.102 89 V HA 0.587 4.706 4.120 -0.002 0.000 0.312 89 V C 0.129 176.204 176.094 -0.032 0.000 1.135 89 V CA -1.085 61.208 62.300 -0.011 0.000 1.022 89 V CB 1.728 33.553 31.823 0.003 0.000 1.056 89 V HN 0.705 nan 8.190 nan 0.000 0.436 90 T N -0.364 114.171 114.554 -0.032 0.000 2.899 90 T HA 0.494 4.843 4.350 -0.002 0.000 0.284 90 T C 0.981 175.639 174.700 -0.070 0.000 1.004 90 T CA -0.377 61.694 62.100 -0.048 0.000 1.043 90 T CB 1.235 70.083 68.868 -0.034 0.000 1.013 90 T HN 0.693 nan 8.240 nan 0.000 0.518 91 L N 1.055 122.215 121.223 -0.105 0.000 2.056 91 L HA -0.047 4.292 4.340 -0.002 0.000 0.207 91 L C 2.934 179.760 176.870 -0.074 0.000 1.078 91 L CA 1.811 56.569 54.840 -0.137 0.000 0.749 91 L CB -0.469 41.471 42.059 -0.198 0.000 0.901 91 L HN 0.905 nan 8.230 nan 0.000 0.433 92 K N -0.645 119.718 120.400 -0.060 0.000 2.152 92 K HA -0.223 4.096 4.320 -0.002 0.000 0.206 92 K C 1.355 177.943 176.600 -0.020 0.000 1.048 92 K CA 1.915 58.179 56.287 -0.039 0.000 0.933 92 K CB -0.221 32.257 32.500 -0.037 0.000 0.721 92 K HN 0.196 nan 8.250 nan 0.000 0.447 93 D N 0.984 121.373 120.400 -0.019 0.000 2.123 93 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 93 D C 1.905 178.208 176.300 0.005 0.000 0.976 93 D CA 0.736 54.733 54.000 -0.006 0.000 0.831 93 D CB -0.200 40.596 40.800 -0.006 0.000 0.974 93 D HN 0.171 nan 8.370 nan 0.000 0.469 94 L N 0.528 121.753 121.223 0.004 0.000 2.046 94 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 94 L C 1.942 178.836 176.870 0.039 0.000 1.077 94 L CA 1.464 56.322 54.840 0.030 0.000 0.747 94 L CB -0.369 41.716 42.059 0.044 0.000 0.896 94 L HN 0.013 nan 8.230 nan 0.000 0.432 95 L N -0.933 120.305 121.223 0.025 0.000 2.492 95 L HA 0.008 4.347 4.340 -0.002 0.000 0.223 95 L C 0.628 177.515 176.870 0.028 0.000 1.132 95 L CA 0.280 55.139 54.840 0.032 0.000 0.850 95 L CB -0.365 41.704 42.059 0.017 0.000 0.966 95 L HN 0.322 nan 8.230 nan 0.000 0.454 96 E N 0.927 121.140 120.200 0.021 0.000 2.320 96 E HA -0.188 4.162 4.350 -0.002 0.000 0.234 96 E C 0.034 176.645 176.600 0.018 0.000 1.183 96 E CA 0.548 56.961 56.400 0.021 0.000 0.713 96 E CB -1.479 28.240 29.700 0.032 0.000 1.226 96 E HN 0.623 nan 8.360 nan 0.000 0.382 97 T N -3.988 110.570 114.554 0.007 0.000 2.910 97 T HA 0.412 4.761 4.350 -0.002 0.000 0.287 97 T C 0.510 175.207 174.700 -0.005 0.000 1.050 97 T CA -0.894 61.208 62.100 0.003 0.000 1.011 97 T CB 1.671 70.538 68.868 -0.002 0.000 1.195 97 T HN -0.162 nan 8.240 nan 0.000 0.540 98 D N -0.578 119.818 120.400 -0.006 0.000 2.301 98 D HA 0.091 4.730 4.640 -0.002 0.000 0.206 98 D C 0.790 177.080 176.300 -0.018 0.000 0.979 98 D CA 0.430 54.426 54.000 -0.007 0.000 0.874 98 D CB 0.234 41.033 40.800 -0.001 0.000 0.968 98 D HN 0.403 nan 8.370 nan 0.000 0.510 99 R N 1.275 121.756 120.500 -0.031 0.000 2.357 99 R HA 0.203 4.542 4.340 -0.002 0.000 0.296 99 R C 0.079 176.344 176.300 -0.059 0.000 1.052 99 R CA -0.562 55.508 56.100 -0.049 0.000 0.988 99 R CB 0.860 31.115 30.300 -0.076 0.000 1.025 99 R HN -0.139 nan 8.270 nan 0.000 0.469 100 I N 5.622 126.159 120.570 -0.055 0.000 2.662 100 I HA 0.011 4.180 4.170 -0.002 0.000 0.285 100 I C -0.124 175.944 176.117 -0.081 0.000 1.161 100 I CA 0.415 61.683 61.300 -0.054 0.000 1.415 100 I CB 0.553 38.531 38.000 -0.037 0.000 1.385 100 I HN 0.316 nan 8.210 nan 0.000 0.552 101 V N 5.926 125.788 119.914 -0.087 0.000 2.638 101 V HA 0.540 4.659 4.120 -0.002 0.000 0.306 101 V C -0.499 175.534 176.094 -0.101 0.000 1.052 101 V CA -0.907 61.324 62.300 -0.116 0.000 0.885 101 V CB 1.911 33.648 31.823 -0.144 0.000 0.999 101 V HN 0.786 nan 8.190 nan 0.000 0.424 102 N N 1.385 120.036 118.700 -0.081 0.000 2.416 102 N HA 0.582 5.321 4.740 -0.002 0.000 0.276 102 N C -1.431 174.086 175.510 0.010 0.000 1.261 102 N CA -0.807 52.233 53.050 -0.017 0.000 0.790 102 N CB 1.541 40.056 38.487 0.048 0.000 1.554 102 N HN 0.651 nan 8.380 nan 0.000 0.481 103 W N 1.190 122.483 121.300 -0.011 0.000 2.170 103 W HA 0.216 4.875 4.660 -0.002 0.000 0.342 103 W C 0.309 176.921 176.519 0.154 0.000 1.294 103 W CA 0.284 57.680 57.345 0.084 0.000 1.246 103 W CB 0.437 29.930 29.460 0.056 0.000 1.156 103 W HN 0.092 nan 8.180 nan 0.000 0.572 104 K N 2.133 122.818 120.400 0.475 0.000 2.376 104 K HA 0.380 4.699 4.320 -0.002 0.000 0.257 104 K C -0.860 175.989 176.600 0.416 0.000 0.939 104 K CA -1.108 55.389 56.287 0.351 0.000 0.809 104 K CB 2.294 34.915 32.500 0.202 0.000 1.121 104 K HN 0.237 nan 8.250 nan 0.000 0.425 105 V N 3.601 123.724 119.914 0.348 0.000 2.673 105 V HA -0.022 4.097 4.120 -0.002 0.000 0.303 105 V C -0.450 175.636 176.094 -0.014 0.000 1.046 105 V CA -0.045 62.294 62.300 0.065 0.000 1.126 105 V CB 0.327 32.170 31.823 0.033 0.000 0.934 105 V HN 0.664 nan 8.190 nan 0.000 0.487 106 N N 5.685 124.307 118.700 -0.130 0.000 2.422 106 N HA 0.295 5.034 4.740 -0.002 0.000 0.264 106 N C -0.592 174.862 175.510 -0.095 0.000 1.063 106 N CA 0.008 53.013 53.050 -0.075 0.000 0.959 106 N CB 0.831 39.279 38.487 -0.066 0.000 1.087 106 N HN 0.690 nan 8.380 nan 0.000 0.483 107 E N 1.933 122.106 120.200 -0.045 0.000 2.151 107 E HA 0.432 4.781 4.350 -0.002 0.000 0.275 107 E C -0.284 176.297 176.600 -0.031 0.000 0.936 107 E CA -0.502 55.873 56.400 -0.040 0.000 0.777 107 E CB 1.453 31.142 29.700 -0.018 0.000 1.108 107 E HN 0.378 nan 8.360 nan 0.000 0.401 116 Q N 1.911 121.552 119.800 -0.265 0.000 2.373 116 Q HA 0.477 4.816 4.340 -0.002 0.000 0.255 116 Q C -0.266 175.249 176.000 -0.809 0.000 0.980 116 Q CA 0.129 55.582 55.803 -0.582 0.000 0.882 116 Q CB 1.011 29.339 28.738 -0.684 0.000 1.249 116 Q HN 0.429 nan 8.270 nan 0.000 0.438 117 K N 1.595 121.438 120.400 -0.928 0.000 2.469 117 K HA 0.479 4.798 4.320 -0.002 0.000 0.254 117 K C -1.788 174.427 176.600 -0.643 0.000 0.939 117 K CA -0.619 55.310 56.287 -0.596 0.000 0.812 117 K CB 1.561 33.928 32.500 -0.221 0.000 1.301 117 K HN 0.544 nan 8.250 nan 0.000 0.433 118 W N 0.899 122.294 121.300 0.160 0.000 2.950 118 W HA 0.448 5.106 4.660 -0.003 0.000 0.340 118 W C -0.773 176.049 176.519 0.505 0.000 1.139 118 W CA -0.896 56.638 57.345 0.316 0.000 1.188 118 W CB 2.316 31.972 29.460 0.326 0.000 1.426 118 W HN 0.432 nan 8.180 nan 0.000 0.531 119 S N 1.790 117.909 115.700 0.700 0.000 2.521 119 S HA 0.581 5.050 4.470 -0.002 0.000 0.295 119 S C -1.430 173.288 174.600 0.197 0.000 1.098 119 S CA -0.595 57.859 58.200 0.423 0.000 0.999 119 S CB 1.947 65.280 63.200 0.222 0.000 1.034 119 S HN 0.326 nan 8.310 nan 0.000 0.483 120 L N 3.388 124.456 121.223 -0.258 0.000 2.343 120 L HA 0.584 4.923 4.340 -0.002 0.000 0.278 120 L C -0.558 176.147 176.870 -0.274 0.000 0.996 120 L CA -0.089 54.404 54.840 -0.579 0.000 0.831 120 L CB 1.327 42.476 42.059 -1.517 0.000 1.232 120 L HN 0.736 nan 8.230 nan 0.000 0.413 121 E N 5.915 126.033 120.200 -0.136 0.000 2.114 121 E HA 0.398 4.747 4.350 -0.002 0.000 0.266 121 E C -1.338 175.268 176.600 0.010 0.000 0.896 121 E CA -0.614 55.773 56.400 -0.021 0.000 0.750 121 E CB 0.889 30.627 29.700 0.063 0.000 1.121 121 E HN 0.738 nan 8.360 nan 0.000 0.413 122 L N 4.265 125.494 121.223 0.011 0.000 2.395 122 L HA 0.361 4.700 4.340 -0.002 0.000 0.269 122 L C 0.578 177.569 176.870 0.202 0.000 1.133 122 L CA -0.488 54.380 54.840 0.046 0.000 0.812 122 L CB 0.738 42.804 42.059 0.011 0.000 1.125 122 L HN 0.568 nan 8.230 nan 0.000 0.452 123 H N 0.697 119.750 119.070 -0.028 0.000 2.615 123 H HA 0.220 4.775 4.556 -0.002 0.000 0.346 123 H C 0.213 175.532 175.328 -0.014 0.000 1.200 123 H CA -1.154 54.883 56.048 -0.018 0.000 1.264 123 H CB 1.389 31.142 29.762 -0.015 0.000 1.699 123 H HN 0.536 nan 8.280 nan 0.000 0.567 124 N N 1.036 119.799 118.700 0.106 0.000 2.149 124 N HA -0.168 4.571 4.740 -0.002 0.000 0.188 124 N C 1.712 177.251 175.510 0.048 0.000 1.019 124 N CA 1.060 54.141 53.050 0.050 0.000 0.857 124 N CB -0.081 38.420 38.487 0.023 0.000 0.997 124 N HN 0.696 nan 8.380 nan 0.000 0.426 125 E N 0.641 120.880 120.200 0.065 0.000 2.409 125 E HA -0.143 4.206 4.350 -0.002 0.000 0.198 125 E C 0.021 176.637 176.600 0.027 0.000 1.024 125 E CA 0.911 57.336 56.400 0.042 0.000 0.861 125 E CB -0.105 29.622 29.700 0.045 0.000 0.788 125 E HN 0.269 nan 8.360 nan 0.000 0.521 126 D N 0.932 121.349 120.400 0.030 0.000 2.348 126 D HA 0.106 4.745 4.640 -0.002 0.000 0.211 126 D C 0.662 176.971 176.300 0.013 0.000 0.998 126 D CA 0.077 54.079 54.000 0.004 0.000 0.873 126 D CB 0.239 41.026 40.800 -0.021 0.000 0.925 126 D HN 0.213 nan 8.370 nan 0.000 0.524 127 L N 3.505 124.741 121.223 0.022 0.000 2.462 127 L HA 0.127 4.466 4.340 -0.002 0.000 0.272 127 L C -1.860 175.022 176.870 0.021 0.000 1.166 127 L CA -1.274 53.579 54.840 0.021 0.000 0.880 127 L CB 0.296 42.365 42.059 0.016 0.000 1.142 127 L HN -0.170 nan 8.230 nan 0.000 0.473 128 P HA 0.075 nan 4.420 nan 0.000 0.274 128 P C 0.556 177.880 177.300 0.039 0.000 1.246 128 P CA -0.412 62.712 63.100 0.039 0.000 0.795 128 P CB 1.015 32.745 31.700 0.051 0.000 1.006 129 L N -0.629 120.632 121.223 0.064 0.000 2.395 129 L HA 0.049 4.388 4.340 -0.002 0.000 0.218 129 L C 1.322 178.276 176.870 0.141 0.000 1.130 129 L CA 0.978 55.868 54.840 0.084 0.000 0.826 129 L CB -0.723 41.440 42.059 0.172 0.000 0.941 129 L HN 0.536 nan 8.230 nan 0.000 0.451 130 T N -5.013 109.616 114.554 0.123 0.000 2.906 130 T HA 0.344 4.693 4.350 -0.002 0.000 0.295 130 T C -0.604 174.140 174.700 0.074 0.000 1.075 130 T CA -1.022 61.150 62.100 0.121 0.000 1.005 130 T CB 2.183 71.123 68.868 0.120 0.000 1.136 130 T HN -0.208 nan 8.240 nan 0.000 0.498 131 D N 2.292 122.729 120.400 0.061 0.000 2.425 131 D HA 0.293 4.932 4.640 -0.002 0.000 0.247 131 D C 0.071 176.398 176.300 0.045 0.000 1.147 131 D CA 0.170 54.196 54.000 0.043 0.000 0.879 131 D CB 0.684 41.503 40.800 0.031 0.000 1.179 131 D HN 0.335 nan 8.370 nan 0.000 0.456 132 K N 0.617 121.046 120.400 0.048 0.000 2.340 132 K HA 0.852 5.171 4.320 -0.002 0.000 0.244 132 K C -0.724 175.905 176.600 0.048 0.000 0.973 132 K CA -1.031 55.295 56.287 0.065 0.000 0.828 132 K CB 2.544 35.104 32.500 0.100 0.000 1.226 132 K HN 0.402 nan 8.250 nan 0.000 0.437 133 A N 1.456 124.313 122.820 0.061 0.000 2.515 133 A HA 0.825 5.144 4.320 -0.002 0.000 0.298 133 A C -1.286 176.367 177.584 0.116 0.000 1.059 133 A CA -0.749 51.290 52.037 0.003 0.000 0.698 133 A CB 0.868 19.849 19.000 -0.032 0.000 1.289 133 A HN 0.638 nan 8.150 nan 0.000 0.404 134 F N -0.267 119.704 119.950 0.036 0.000 2.692 134 F HA 0.900 5.427 4.527 -0.000 0.000 0.320 134 F C -1.247 174.576 175.800 0.037 0.000 1.123 134 F CA -1.414 56.614 58.000 0.045 0.000 0.961 134 F CB 1.175 40.218 39.000 0.071 0.000 1.383 134 F HN 0.411 nan 8.300 nan 0.000 0.483 135 V N 1.931 122.059 119.914 0.355 0.000 2.709 135 V HA 0.770 4.889 4.120 -0.002 0.000 0.308 135 V C -0.746 175.506 176.094 0.263 0.000 1.062 135 V CA -0.405 62.007 62.300 0.188 0.000 0.901 135 V CB 1.899 33.803 31.823 0.136 0.000 1.003 135 V HN 1.039 nan 8.190 nan 0.000 0.425 136 V N 1.409 121.376 119.914 0.089 0.000 3.160 136 V HA 1.156 5.275 4.120 -0.002 0.000 0.310 136 V C -0.101 175.947 176.094 -0.077 0.000 1.181 136 V CA -0.176 62.066 62.300 -0.095 0.000 1.047 136 V CB 1.765 33.343 31.823 -0.409 0.000 1.068 136 V HN 1.251 nan 8.190 nan 0.000 0.441 137 G N -1.140 107.661 108.800 0.002 0.000 2.559 137 G HA2 0.603 4.562 3.960 -0.002 0.000 0.291 137 G HA3 0.603 4.562 3.960 -0.002 0.000 0.291 137 G C -1.684 173.404 174.900 0.313 0.000 1.424 137 G CA -0.231 45.041 45.100 0.286 0.000 0.786 137 G HN 1.089 nan 8.290 nan 0.000 0.485 138 c N -0.650 118.202 118.600 0.419 0.000 2.634 138 c HA 0.860 5.429 4.570 -0.002 0.000 0.313 138 c C -0.165 174.038 174.090 0.188 0.000 1.198 138 c CA -0.505 55.978 56.329 0.256 0.000 1.605 138 c CB 1.664 44.384 42.510 0.350 0.000 2.196 138 c HN 0.888 nan 8.230 nan 0.000 0.486 139 Q N 1.208 120.958 119.800 -0.083 0.000 2.347 139 Q HA 0.721 5.060 4.340 -0.002 0.000 0.271 139 Q C -1.182 174.535 176.000 -0.472 0.000 1.064 139 Q CA -0.233 55.424 55.803 -0.242 0.000 0.800 139 Q CB 1.855 30.502 28.738 -0.153 0.000 1.304 139 Q HN 0.931 nan 8.270 nan 0.000 0.438 140 A N 2.496 124.870 122.820 -0.745 0.000 2.318 140 A HA 0.750 5.069 4.320 -0.002 0.000 0.324 140 A C -0.872 176.521 177.584 -0.318 0.000 1.170 140 A CA -0.441 51.204 52.037 -0.653 0.000 0.810 140 A CB 1.616 19.986 19.000 -1.050 0.000 1.198 140 A HN 0.660 nan 8.150 nan 0.000 0.484 141 T N 2.038 116.476 114.554 -0.194 0.000 2.807 141 T HA 0.544 4.893 4.350 -0.002 0.000 0.279 141 T C 0.388 175.043 174.700 -0.075 0.000 0.993 141 T CA -0.349 61.684 62.100 -0.112 0.000 0.970 141 T CB 1.292 70.108 68.868 -0.086 0.000 0.950 141 T HN 0.891 nan 8.240 nan 0.000 0.441 142 S N 1.869 117.540 115.700 -0.049 0.000 2.584 142 S HA 0.737 5.206 4.470 -0.002 0.000 0.273 142 S C 0.446 175.032 174.600 -0.023 0.000 1.311 142 S CA -0.965 57.219 58.200 -0.027 0.000 1.034 142 S CB 0.960 64.153 63.200 -0.013 0.000 0.939 142 S HN 0.929 nan 8.310 nan 0.000 0.513 150 G N 2.325 111.117 108.800 -0.012 0.000 2.554 150 G HA2 0.446 4.405 3.960 -0.002 0.000 0.238 150 G HA3 0.446 4.405 3.960 -0.002 0.000 0.238 150 G C -0.426 174.466 174.900 -0.014 0.000 1.259 150 G CA -0.093 44.998 45.100 -0.014 0.000 0.843 150 G HN 0.388 nan 8.290 nan 0.000 0.582 151 K N 0.120 120.513 120.400 -0.012 0.000 2.143 151 K HA 0.538 4.857 4.320 -0.002 0.000 0.272 151 K C 0.715 177.304 176.600 -0.018 0.000 1.001 151 K CA -0.381 55.902 56.287 -0.007 0.000 0.915 151 K CB 1.457 33.959 32.500 0.003 0.000 1.047 151 K HN 0.686 nan 8.250 nan 0.000 0.458 152 T N -1.350 113.197 114.554 -0.012 0.000 2.932 152 T HA 0.894 5.243 4.350 -0.002 0.000 0.289 152 T C -0.567 174.139 174.700 0.010 0.000 1.039 152 T CA -0.982 61.101 62.100 -0.029 0.000 1.024 152 T CB 1.908 70.757 68.868 -0.032 0.000 1.090 152 T HN 0.428 nan 8.240 nan 0.000 0.496 153 A N 0.593 123.411 122.820 -0.003 0.000 2.479 153 A HA 1.027 5.346 4.320 -0.002 0.000 0.296 153 A C -0.602 177.067 177.584 0.143 0.000 1.121 153 A CA -0.731 51.379 52.037 0.121 0.000 0.743 153 A CB 1.438 20.581 19.000 0.238 0.000 1.323 153 A HN 1.756 nan 8.150 nan 0.000 0.415 154 A N -0.529 122.495 122.820 0.339 0.000 2.587 154 A HA 0.684 5.003 4.320 -0.002 0.000 0.293 154 A C -0.972 176.910 177.584 0.496 0.000 1.087 154 A CA -0.397 51.907 52.037 0.445 0.000 0.692 154 A CB 0.930 20.176 19.000 0.410 0.000 1.291 154 A HN 1.296 nan 8.150 nan 0.000 0.407 155 C N 0.982 120.601 119.300 0.531 0.000 2.456 155 C HA 0.757 5.216 4.460 -0.002 0.000 0.325 155 C C 0.015 175.224 174.990 0.364 0.000 1.217 155 C CA -0.614 58.606 59.018 0.336 0.000 1.687 155 C CB 1.193 29.120 27.740 0.311 0.000 2.270 155 C HN 0.814 nan 8.230 nan 0.000 0.499 156 K N 2.613 123.090 120.400 0.128 0.000 2.323 156 K HA 0.679 4.998 4.320 -0.002 0.000 0.259 156 K C -1.750 174.816 176.600 -0.057 0.000 0.947 156 K CA -0.493 55.794 56.287 -0.000 0.000 0.819 156 K CB 1.294 33.519 32.500 -0.458 0.000 1.109 156 K HN 0.608 nan 8.250 nan 0.000 0.429 157 L N 3.648 124.805 121.223 -0.111 0.000 2.319 157 L HA 0.386 4.725 4.340 -0.002 0.000 0.281 157 L C -0.968 175.789 176.870 -0.188 0.000 1.005 157 L CA 0.078 54.799 54.840 -0.198 0.000 0.828 157 L CB 1.799 43.596 42.059 -0.436 0.000 1.227 157 L HN 0.579 nan 8.230 nan 0.000 0.415 158 T N 4.669 119.121 114.554 -0.171 0.000 2.743 158 T HA 0.507 4.856 4.350 -0.002 0.000 0.293 158 T C -0.360 174.166 174.700 -0.289 0.000 0.945 158 T CA -0.289 61.688 62.100 -0.204 0.000 1.030 158 T CB 0.940 69.721 68.868 -0.145 0.000 0.912 158 T HN 0.345 nan 8.240 nan 0.000 0.483 159 V N 5.387 124.974 119.914 -0.545 0.000 2.357 159 V HA 0.345 4.464 4.120 -0.002 0.000 0.284 159 V C 0.117 175.903 176.094 -0.515 0.000 1.018 159 V CA -1.139 60.796 62.300 -0.608 0.000 0.841 159 V CB 1.156 32.383 31.823 -0.993 0.000 0.991 159 V HN 0.772 nan 8.190 nan 0.000 0.437 160 N N 3.319 121.868 118.700 -0.251 0.000 2.455 160 N HA 0.471 5.210 4.740 -0.002 0.000 0.280 160 N C -0.771 174.686 175.510 -0.088 0.000 1.055 160 N CA -0.229 52.739 53.050 -0.136 0.000 0.961 160 N CB 2.378 40.814 38.487 -0.085 0.000 1.121 160 N HN 0.411 nan 8.380 nan 0.000 0.476 161 V N 2.173 122.070 119.914 -0.028 0.000 2.378 161 V HA 0.210 4.329 4.120 -0.002 0.000 0.288 161 V C 0.282 176.386 176.094 0.017 0.000 1.016 161 V CA -0.829 61.480 62.300 0.015 0.000 0.840 161 V CB 1.412 33.280 31.823 0.075 0.000 0.994 161 V HN 0.515 nan 8.190 nan 0.000 0.431 162 E N 2.935 123.140 120.200 0.009 0.000 2.354 162 E HA 0.524 4.873 4.350 -0.002 0.000 0.269 162 E C 0.374 176.983 176.600 0.014 0.000 1.036 162 E CA -0.327 56.079 56.400 0.009 0.000 0.876 162 E CB 1.381 31.082 29.700 0.002 0.000 1.009 162 E HN 0.839 nan 8.360 nan 0.000 0.416 163 A N 3.788 126.618 122.820 0.016 0.000 2.520 163 A HA 0.003 4.322 4.320 -0.002 0.000 0.235 163 A C 0.657 178.239 177.584 -0.004 0.000 1.065 163 A CA -0.160 51.884 52.037 0.013 0.000 0.764 163 A CB 0.173 19.183 19.000 0.016 0.000 1.002 163 A HN 0.734 nan 8.150 nan 0.000 0.502 164 R N 1.336 121.831 120.500 -0.010 0.000 2.861 164 R HA 0.371 4.710 4.340 -0.002 0.000 0.268 164 R C 0.184 176.459 176.300 -0.042 0.000 1.027 164 R CA 0.317 56.405 56.100 -0.021 0.000 1.163 164 R CB 0.113 30.401 30.300 -0.021 0.000 1.060 164 R HN 0.770 nan 8.270 nan 0.000 0.483 165 A N 1.968 124.764 122.820 -0.040 0.000 2.340 165 A HA 0.271 4.590 4.320 -0.002 0.000 0.268 165 A C -0.133 177.408 177.584 -0.072 0.000 1.100 165 A CA -0.544 51.463 52.037 -0.050 0.000 0.803 165 A CB 0.575 19.555 19.000 -0.034 0.000 1.043 165 A HN 0.784 nan 8.150 nan 0.000 0.488 166 S N 0.877 116.520 115.700 -0.095 0.000 2.549 166 S HA 0.440 4.909 4.470 -0.002 0.000 0.286 166 S C 0.521 175.083 174.600 -0.063 0.000 1.314 166 S CA 0.362 58.499 58.200 -0.105 0.000 1.062 166 S CB 0.164 63.291 63.200 -0.121 0.000 0.865 166 S HN 1.280 nan 8.310 nan 0.000 0.498 167 S N 1.971 117.640 115.700 -0.052 0.000 2.596 167 S HA 0.694 5.163 4.470 -0.002 0.000 0.270 167 S C -1.420 173.165 174.600 -0.025 0.000 1.155 167 S CA -1.002 57.178 58.200 -0.033 0.000 0.827 167 S CB 1.137 64.321 63.200 -0.027 0.000 1.130 167 S HN 0.455 nan 8.310 nan 0.000 0.467 168 L N 1.807 123.018 121.223 -0.020 0.000 2.313 168 L HA 0.922 5.261 4.340 -0.002 0.000 0.283 168 L C -0.040 176.823 176.870 -0.012 0.000 1.013 168 L CA -0.278 54.552 54.840 -0.016 0.000 0.816 168 L CB 0.952 42.998 42.059 -0.021 0.000 1.236 168 L HN 1.189 nan 8.230 nan 0.000 0.419 169 A N 3.552 126.367 122.820 -0.008 0.000 2.312 169 A HA 0.739 5.058 4.320 -0.002 0.000 0.310 169 A C -0.417 177.165 177.584 -0.004 0.000 1.139 169 A CA -0.708 51.326 52.037 -0.004 0.000 0.886 169 A CB 0.505 19.505 19.000 -0.001 0.000 1.350 169 A HN 0.651 nan 8.150 nan 0.000 0.479 170 E N 1.361 121.561 120.200 0.001 0.000 2.437 170 E HA 0.002 4.351 4.350 -0.002 0.000 0.263 170 E C -0.309 176.290 176.600 -0.002 0.000 1.030 170 E CA 0.577 56.979 56.400 0.004 0.000 0.934 170 E CB 0.054 29.761 29.700 0.010 0.000 0.943 170 E HN 0.584 nan 8.360 nan 0.000 0.444 171 N N 1.918 120.616 118.700 -0.004 0.000 2.782 171 N HA -0.212 4.527 4.740 -0.002 0.000 0.251 171 N C -0.746 174.752 175.510 -0.020 0.000 1.101 171 N CA 0.840 53.883 53.050 -0.012 0.000 0.764 171 N CB -1.247 37.234 38.487 -0.009 0.000 1.122 171 N HN 0.523 nan 8.380 nan 0.000 0.561 172 N N -1.503 117.182 118.700 -0.025 0.000 2.740 172 N HA -0.160 4.579 4.740 -0.002 0.000 0.248 172 N C -1.032 174.472 175.510 -0.009 0.000 1.062 172 N CA 0.987 54.020 53.050 -0.029 0.000 0.704 172 N CB -1.126 37.335 38.487 -0.044 0.000 0.968 172 N HN 0.289 nan 8.380 nan 0.000 0.547 173 V N 0.682 120.594 119.914 -0.003 0.000 2.350 173 V HA 0.363 4.482 4.120 -0.002 0.000 0.276 173 V C 0.645 176.744 176.094 0.008 0.000 1.028 173 V CA -0.729 61.577 62.300 0.009 0.000 0.860 173 V CB 1.826 33.655 31.823 0.009 0.000 0.990 173 V HN -0.001 nan 8.190 nan 0.000 0.453 174 V N 4.357 124.282 119.914 0.018 0.000 2.407 174 V HA 0.342 4.461 4.120 -0.002 0.000 0.278 174 V C 0.486 176.585 176.094 0.007 0.000 1.037 174 V CA -0.265 62.040 62.300 0.009 0.000 0.900 174 V CB 1.741 33.575 31.823 0.018 0.000 0.983 174 V HN 0.905 nan 8.190 nan 0.000 0.459 175 T N 4.460 119.007 114.554 -0.012 0.000 2.781 175 T HA 0.271 4.620 4.350 -0.002 0.000 0.305 175 T C -0.080 174.577 174.700 -0.071 0.000 1.001 175 T CA -0.201 61.884 62.100 -0.025 0.000 0.950 175 T CB 0.324 69.179 68.868 -0.022 0.000 0.955 175 T HN 0.702 nan 8.240 nan 0.000 0.471 176 c N 3.634 122.177 118.600 -0.093 0.000 2.401 176 c HA 0.884 5.453 4.570 -0.002 0.000 0.365 176 c C 0.977 174.775 174.090 -0.486 0.000 1.250 176 c CA -0.329 55.859 56.329 -0.235 0.000 2.131 176 c CB -0.354 42.066 42.510 -0.150 0.000 2.445 176 c HN 1.053 nan 8.230 nan 0.000 0.550 177 A N 1.999 124.411 122.820 -0.680 0.000 2.524 177 A HA 0.894 5.213 4.320 -0.002 0.000 0.286 177 A C -1.185 175.816 177.584 -0.971 0.000 1.203 177 A CA -0.327 51.215 52.037 -0.825 0.000 0.736 177 A CB 0.793 19.618 19.000 -0.292 0.000 1.322 177 A HN 0.806 nan 8.150 nan 0.000 0.424 178 Y N -0.800 119.505 120.300 0.010 0.000 2.858 178 Y HA 0.334 4.884 4.550 -0.000 0.000 0.270 178 Y C 1.366 177.271 175.900 0.008 0.000 1.063 178 Y CA -0.456 57.649 58.100 0.009 0.000 1.263 178 Y CB -0.051 38.415 38.460 0.010 0.000 1.378 178 Y HN 0.825 nan 8.280 nan 0.000 0.578 179 G N 0.845 109.687 108.800 0.071 0.000 2.614 179 G HA2 0.038 3.997 3.960 -0.002 0.000 0.239 179 G HA3 0.038 3.997 3.960 -0.002 0.000 0.239 179 G C 1.084 176.007 174.900 0.037 0.000 1.240 179 G CA -0.234 44.898 45.100 0.052 0.000 0.842 179 G HN 0.266 nan 8.290 nan 0.000 0.584 180 K N 0.402 120.820 120.400 0.031 0.000 2.107 180 K HA -0.156 4.163 4.320 -0.002 0.000 0.211 180 K C 2.072 178.679 176.600 0.011 0.000 1.049 180 K CA 1.854 58.154 56.287 0.021 0.000 0.927 180 K CB -0.379 32.130 32.500 0.014 0.000 0.714 180 K HN 0.515 nan 8.250 nan 0.000 0.452 181 G N -1.193 107.610 108.800 0.005 0.000 3.233 181 G HA2 0.015 3.974 3.960 -0.002 0.000 0.234 181 G HA3 0.015 3.974 3.960 -0.002 0.000 0.234 181 G C 0.913 175.806 174.900 -0.012 0.000 1.137 181 G CA -0.191 44.907 45.100 -0.003 0.000 0.763 181 G HN 0.165 nan 8.290 nan 0.000 0.549 182 S N 0.417 116.106 115.700 -0.018 0.000 2.461 182 S HA -0.007 4.462 4.470 -0.002 0.000 0.228 182 S C 0.884 175.454 174.600 -0.049 0.000 1.005 182 S CA 0.426 58.599 58.200 -0.045 0.000 0.942 182 S CB -0.010 63.144 63.200 -0.077 0.000 0.776 182 S HN 0.498 nan 8.310 nan 0.000 0.514 183 N N 0.808 119.490 118.700 -0.029 0.000 2.723 183 N HA 0.220 4.959 4.740 -0.002 0.000 0.290 183 N C -2.177 173.327 175.510 -0.011 0.000 1.882 183 N CA -0.824 52.212 53.050 -0.024 0.000 0.851 183 N CB 1.240 39.717 38.487 -0.017 0.000 1.234 183 N HN 0.148 nan 8.380 nan 0.000 0.491 184 P HA -0.070 nan 4.420 nan 0.000 0.220 184 P C -0.467 176.829 177.300 -0.007 0.000 1.148 184 P CA 1.318 64.413 63.100 -0.008 0.000 0.803 184 P CB 0.443 32.138 31.700 -0.009 0.000 0.782 185 N N -1.394 117.300 118.700 -0.010 0.000 2.708 185 N HA 0.315 5.054 4.740 -0.002 0.000 0.257 185 N C -2.976 172.527 175.510 -0.012 0.000 1.373 185 N CA -1.579 51.465 53.050 -0.009 0.000 0.843 185 N CB 0.871 39.351 38.487 -0.011 0.000 1.503 185 N HN -0.192 nan 8.380 nan 0.000 0.504 186 P HA 0.082 nan 4.420 nan 0.000 0.267 186 P C -0.401 176.887 177.300 -0.021 0.000 1.200 186 P CA -0.198 62.894 63.100 -0.013 0.000 0.772 186 P CB 0.575 32.266 31.700 -0.014 0.000 0.855 187 V N 3.374 123.274 119.914 -0.024 0.000 2.427 187 V HA 0.051 4.170 4.120 -0.002 0.000 0.268 187 V C 0.730 176.800 176.094 -0.039 0.000 1.046 187 V CA 0.142 62.425 62.300 -0.029 0.000 0.970 187 V CB -0.243 31.564 31.823 -0.028 0.000 1.001 187 V HN 0.491 nan 8.190 nan 0.000 0.476 188 E N 3.822 123.997 120.200 -0.042 0.000 2.227 188 E HA 0.523 4.872 4.350 -0.002 0.000 0.282 188 E C -1.077 175.485 176.600 -0.064 0.000 1.015 188 E CA -0.388 55.978 56.400 -0.057 0.000 0.823 188 E CB 2.137 31.808 29.700 -0.048 0.000 1.081 188 E HN 0.452 nan 8.360 nan 0.000 0.396 189 V N 2.944 122.805 119.914 -0.089 0.000 2.638 189 V HA 0.198 4.317 4.120 -0.002 0.000 0.306 189 V C -0.162 175.864 176.094 -0.113 0.000 1.052 189 V CA -0.827 61.417 62.300 -0.093 0.000 0.885 189 V CB 1.914 33.684 31.823 -0.089 0.000 0.999 189 V HN 0.658 nan 8.190 nan 0.000 0.424 190 E N 4.910 125.042 120.200 -0.113 0.000 2.191 190 E HA 0.671 5.020 4.350 -0.002 0.000 0.278 190 E C -1.284 175.250 176.600 -0.109 0.000 0.972 190 E CA -0.614 55.714 56.400 -0.120 0.000 0.804 190 E CB 1.517 31.133 29.700 -0.141 0.000 1.110 190 E HN 0.658 nan 8.360 nan 0.000 0.394 191 M N 2.408 121.963 119.600 -0.075 0.000 2.535 191 M HA 0.404 4.883 4.480 -0.002 0.000 0.314 191 M C -0.639 175.629 176.300 -0.052 0.000 1.153 191 M CA -0.645 54.618 55.300 -0.062 0.000 0.924 191 M CB 2.226 34.812 32.600 -0.023 0.000 1.710 191 M HN 0.706 nan 8.290 nan 0.000 0.451 192 S N -0.552 115.113 115.700 -0.059 0.000 2.655 192 S HA 0.363 4.832 4.470 -0.002 0.000 0.266 192 S C 0.275 174.828 174.600 -0.078 0.000 1.149 192 S CA -0.592 57.590 58.200 -0.031 0.000 0.818 192 S CB 0.864 64.143 63.200 0.130 0.000 1.130 192 S HN 0.643 nan 8.310 nan 0.000 0.476 193 T N 1.650 116.145 114.554 -0.098 0.000 2.624 193 T HA -0.162 4.187 4.350 -0.002 0.000 0.268 193 T C 1.361 176.024 174.700 -0.061 0.000 1.041 193 T CA 2.374 64.408 62.100 -0.109 0.000 1.159 193 T CB -0.704 68.083 68.868 -0.134 0.000 0.863 193 T HN 0.729 nan 8.240 nan 0.000 0.434 194 E N 0.513 120.709 120.200 -0.006 0.000 2.285 194 E HA -0.004 4.345 4.350 -0.002 0.000 0.194 194 E C 0.512 177.138 176.600 0.043 0.000 0.997 194 E CA 0.600 57.044 56.400 0.073 0.000 0.845 194 E CB 0.208 30.035 29.700 0.211 0.000 0.782 194 E HN 0.339 nan 8.360 nan 0.000 0.491 195 K N 1.832 122.218 120.400 -0.023 0.000 2.877 195 K HA 0.140 4.459 4.320 -0.002 0.000 0.176 195 K C -0.266 176.277 176.600 -0.095 0.000 1.075 195 K CA -0.142 56.109 56.287 -0.060 0.000 0.939 195 K CB 0.413 32.842 32.500 -0.119 0.000 1.237 195 K HN 0.058 nan 8.250 nan 0.000 0.607 196 N N 0.108 118.737 118.700 -0.117 0.000 2.268 196 N HA -0.045 4.694 4.740 -0.002 0.000 0.204 196 N C 0.031 175.417 175.510 -0.207 0.000 1.124 196 N CA -0.138 52.802 53.050 -0.183 0.000 0.838 196 N CB 0.382 38.734 38.487 -0.224 0.000 0.994 196 N HN 0.277 nan 8.380 nan 0.000 0.489 197 T N -1.891 112.573 114.554 -0.150 0.000 2.932 197 T HA 0.663 5.012 4.350 -0.002 0.000 0.289 197 T C -0.779 173.861 174.700 -0.100 0.000 1.039 197 T CA -0.922 61.089 62.100 -0.148 0.000 1.024 197 T CB 2.095 70.892 68.868 -0.118 0.000 1.090 197 T HN 0.033 nan 8.240 nan 0.000 0.496 198 L N 1.236 122.402 121.223 -0.096 0.000 2.516 198 L HA 0.655 4.994 4.340 -0.002 0.000 0.267 198 L C -0.911 175.966 176.870 0.012 0.000 0.957 198 L CA -0.092 54.734 54.840 -0.023 0.000 0.860 198 L CB 2.222 44.300 42.059 0.031 0.000 1.265 198 L HN 0.980 nan 8.230 nan 0.000 0.403 199 T N 6.122 120.704 114.554 0.046 0.000 2.807 199 T HA 0.656 5.005 4.350 -0.002 0.000 0.279 199 T C -0.515 174.246 174.700 0.101 0.000 0.993 199 T CA -0.317 61.834 62.100 0.084 0.000 0.970 199 T CB 1.191 70.090 68.868 0.052 0.000 0.950 199 T HN 0.335 nan 8.240 nan 0.000 0.441 200 I N 3.913 124.567 120.570 0.140 0.000 2.382 200 I HA 0.354 4.523 4.170 -0.002 0.000 0.286 200 I C -0.338 175.821 176.117 0.070 0.000 1.002 200 I CA -0.912 60.451 61.300 0.105 0.000 1.135 200 I CB 1.285 39.362 38.000 0.128 0.000 1.288 200 I HN 0.511 nan 8.210 nan 0.000 0.448 201 N N 5.304 124.037 118.700 0.055 0.000 2.501 201 N HA 0.212 4.951 4.740 -0.002 0.000 0.245 201 N C 0.558 176.109 175.510 0.067 0.000 0.974 201 N CA -0.323 52.759 53.050 0.052 0.000 0.941 201 N CB 1.703 40.216 38.487 0.043 0.000 1.122 201 N HN 0.584 nan 8.380 nan 0.000 0.507 202 c N 0.983 119.635 118.600 0.088 0.000 2.514 202 c HA 0.268 4.837 4.570 -0.002 0.000 0.271 202 c C 1.494 175.708 174.090 0.207 0.000 1.399 202 c CA 0.358 56.792 56.329 0.174 0.000 1.765 202 c CB -1.324 41.274 42.510 0.146 0.000 1.893 202 c HN 0.920 nan 8.230 nan 0.000 0.531 203 G N 1.095 109.968 108.800 0.121 0.000 2.855 203 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.352 203 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.352 203 G C 0.688 175.640 174.900 0.087 0.000 1.415 203 G CA 0.150 45.316 45.100 0.110 0.000 0.871 203 G HN 0.809 nan 8.290 nan 0.000 0.543 204 S N -1.224 114.515 115.700 0.065 0.000 2.562 204 S HA 0.096 4.565 4.470 -0.002 0.000 0.221 204 S C 1.157 175.759 174.600 0.004 0.000 0.975 204 S CA 1.474 59.692 58.200 0.031 0.000 0.918 204 S CB 0.317 63.533 63.200 0.026 0.000 0.772 204 S HN 0.553 nan 8.310 nan 0.000 0.531 205 D N 1.575 121.983 120.400 0.014 0.000 2.339 205 D HA 0.290 4.929 4.640 -0.002 0.000 0.217 205 D C 0.808 176.898 176.300 -0.351 0.000 1.050 205 D CA 0.391 54.335 54.000 -0.094 0.000 0.856 205 D CB 0.552 41.355 40.800 0.005 0.000 0.922 205 D HN 0.565 nan 8.370 nan 0.000 0.518 206 G N -0.928 107.728 108.800 -0.239 0.000 2.733 206 G HA2 0.545 4.504 3.960 -0.002 0.000 0.288 206 G HA3 0.545 4.504 3.960 -0.002 0.000 0.288 206 G C -1.039 173.799 174.900 -0.103 0.000 1.373 206 G CA -0.346 44.548 45.100 -0.342 0.000 0.895 206 G HN -0.066 nan 8.290 nan 0.000 0.479 207 S N -0.671 114.985 115.700 -0.073 0.000 2.547 207 S HA 0.462 4.931 4.470 -0.002 0.000 0.281 207 S C -0.284 174.317 174.600 0.003 0.000 1.118 207 S CA -0.497 57.689 58.200 -0.022 0.000 0.947 207 S CB 1.520 64.705 63.200 -0.026 0.000 1.053 207 S HN 0.543 nan 8.310 nan 0.000 0.482 208 L N 2.817 124.028 121.223 -0.020 0.000 2.490 208 L HA 0.257 4.596 4.340 -0.002 0.000 0.274 208 L C 0.245 177.125 176.870 0.017 0.000 1.201 208 L CA 0.269 55.063 54.840 -0.076 0.000 0.869 208 L CB 0.222 42.067 42.059 -0.357 0.000 1.123 208 L HN 0.585 nan 8.230 nan 0.000 0.484 209 Q N 5.998 125.820 119.800 0.036 0.000 2.337 209 Q HA 0.488 4.827 4.340 -0.002 0.000 0.270 209 Q C -2.562 173.511 176.000 0.122 0.000 1.043 209 Q CA -1.764 54.087 55.803 0.080 0.000 0.794 209 Q CB 2.480 31.259 28.738 0.069 0.000 1.281 209 Q HN 0.171 nan 8.270 nan 0.000 0.446 210 P HA 0.081 nan 4.420 nan 0.000 0.274 210 P C -0.037 177.346 177.300 0.138 0.000 1.246 210 P CA -0.182 62.970 63.100 0.088 0.000 0.795 210 P CB 0.788 32.506 31.700 0.031 0.000 1.006 211 T N -0.439 114.164 114.554 0.082 0.000 2.849 211 T HA -0.094 4.255 4.350 -0.002 0.000 0.270 211 T C 1.258 175.963 174.700 0.008 0.000 1.066 211 T CA 2.146 64.300 62.100 0.089 0.000 1.130 211 T CB -0.967 67.918 68.868 0.027 0.000 0.864 211 T HN 0.637 nan 8.240 nan 0.000 0.481 212 T N 0.186 114.711 114.554 -0.048 0.000 3.312 212 T HA 0.121 4.470 4.350 -0.002 0.000 0.251 212 T C 1.467 176.043 174.700 -0.206 0.000 1.012 212 T CA -0.495 61.513 62.100 -0.153 0.000 0.925 212 T CB -0.961 67.849 68.868 -0.098 0.000 1.049 212 T HN 0.629 nan 8.240 nan 0.000 0.583 213 Y N 0.549 120.764 120.300 -0.140 0.000 2.315 213 Y HA 0.190 4.739 4.550 -0.001 0.000 0.288 213 Y C 2.362 178.044 175.900 -0.363 0.000 1.154 213 Y CA 0.252 58.221 58.100 -0.218 0.000 1.229 213 Y CB -1.082 37.118 38.460 -0.434 0.000 0.980 213 Y HN 0.312 nan 8.280 nan 0.000 0.540 214 A N 0.544 122.796 122.820 -0.947 0.000 2.125 214 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 214 A C 1.835 179.563 177.584 0.240 0.000 1.156 214 A CA 1.753 53.514 52.037 -0.460 0.000 0.671 214 A CB -0.450 18.319 19.000 -0.385 0.000 0.794 214 A HN 0.700 nan 8.150 nan 0.000 0.459 215 E N -1.524 118.794 120.200 0.197 0.000 2.500 215 E HA 0.142 4.491 4.350 -0.002 0.000 0.217 215 E C -0.188 176.537 176.600 0.209 0.000 0.848 215 E CA -0.049 56.548 56.400 0.328 0.000 1.217 215 E CB 0.634 30.423 29.700 0.149 0.000 1.217 215 E HN 0.623 nan 8.360 nan 0.000 0.573 216 E N -0.079 120.185 120.200 0.108 0.000 2.336 216 E HA 0.394 4.743 4.350 -0.002 0.000 0.267 216 E C -1.333 175.053 176.600 -0.357 0.000 0.906 216 E CA -0.875 55.384 56.400 -0.235 0.000 0.781 216 E CB 1.886 31.457 29.700 -0.215 0.000 1.261 216 E HN -0.005 nan 8.360 nan 0.000 0.436 217 Y N -2.211 117.667 120.300 -0.704 0.000 2.662 217 Y HA 0.680 5.229 4.550 -0.002 0.000 0.335 217 Y C -0.800 174.981 175.900 -0.198 0.000 1.066 217 Y CA -1.472 56.364 58.100 -0.441 0.000 1.116 217 Y CB 0.516 38.558 38.460 -0.697 0.000 1.308 217 Y HN 0.376 nan 8.280 nan 0.000 0.502 218 c N 2.285 120.939 118.600 0.089 0.000 2.415 218 c HA 0.497 5.066 4.570 -0.002 0.000 0.369 218 c C 0.346 174.510 174.090 0.124 0.000 1.279 218 c CA -1.009 55.332 56.329 0.019 0.000 1.886 218 c CB -0.086 42.468 42.510 0.074 0.000 2.468 218 c HN 0.626 nan 8.230 nan 0.000 0.553 219 V N 3.763 123.657 119.914 -0.033 0.000 2.681 219 V HA 0.005 4.124 4.120 -0.002 0.000 0.306 219 V C 1.396 177.560 176.094 0.117 0.000 1.077 219 V CA 1.162 63.508 62.300 0.076 0.000 1.224 219 V CB -0.162 31.652 31.823 -0.014 0.000 0.879 219 V HN 1.141 nan 8.190 nan 0.000 0.494 220 A N 3.285 126.194 122.820 0.148 0.000 2.119 220 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 220 A C 1.719 179.331 177.584 0.048 0.000 1.153 220 A CA 0.966 53.058 52.037 0.091 0.000 0.692 220 A CB -0.359 18.680 19.000 0.066 0.000 0.799 220 A HN 0.905 nan 8.150 nan 0.000 0.458 221 D N 0.843 121.267 120.400 0.041 0.000 2.149 221 D HA -0.182 4.457 4.640 -0.002 0.000 0.198 221 D C 2.255 178.564 176.300 0.016 0.000 0.990 221 D CA 1.744 55.757 54.000 0.022 0.000 0.839 221 D CB -0.667 40.142 40.800 0.016 0.000 0.948 221 D HN 0.608 nan 8.370 nan 0.000 0.460 222 S N 0.490 116.201 115.700 0.018 0.000 2.447 222 S HA -0.175 4.294 4.470 -0.002 0.000 0.233 222 S C 1.005 175.613 174.600 0.014 0.000 1.006 222 S CA 0.592 58.800 58.200 0.013 0.000 0.957 222 S CB -0.188 63.020 63.200 0.013 0.000 0.773 222 S HN 0.015 nan 8.310 nan 0.000 0.507 223 K N 1.022 121.432 120.400 0.018 0.000 2.960 223 K HA -0.187 4.132 4.320 -0.002 0.000 0.259 223 K C -0.597 176.012 176.600 0.016 0.000 1.025 223 K CA 1.364 57.659 56.287 0.013 0.000 0.756 223 K CB -2.413 30.091 32.500 0.005 0.000 1.221 223 K HN 0.748 nan 8.250 nan 0.000 0.483 224 D N -0.705 119.708 120.400 0.023 0.000 2.613 224 D HA 0.171 4.810 4.640 -0.002 0.000 0.230 224 D C 0.459 176.779 176.300 0.033 0.000 1.365 224 D CA -0.375 53.639 54.000 0.025 0.000 0.976 224 D CB 1.677 42.488 40.800 0.019 0.000 1.415 224 D HN -0.200 nan 8.370 nan 0.000 0.589 225 V N 4.301 124.241 119.914 0.043 0.000 2.688 225 V HA -0.165 3.954 4.120 -0.002 0.000 0.256 225 V C 1.373 177.492 176.094 0.042 0.000 1.084 225 V CA 1.642 63.974 62.300 0.053 0.000 1.103 225 V CB -0.362 31.503 31.823 0.070 0.000 0.688 225 V HN 0.503 nan 8.190 nan 0.000 0.480 226 N N 0.673 119.394 118.700 0.035 0.000 2.459 226 N HA -0.014 4.725 4.740 -0.002 0.000 0.181 226 N C 0.848 176.368 175.510 0.016 0.000 1.046 226 N CA 0.720 53.786 53.050 0.026 0.000 0.904 226 N CB -0.148 38.354 38.487 0.025 0.000 0.964 226 N HN 0.535 nan 8.380 nan 0.000 0.444 227 R N 0.169 120.678 120.500 0.015 0.000 2.790 227 R HA 0.276 4.615 4.340 -0.002 0.000 0.274 227 R C -0.920 175.382 176.300 0.004 0.000 1.334 227 R CA -0.267 55.837 56.100 0.006 0.000 1.543 227 R CB 0.579 30.881 30.300 0.005 0.000 1.154 227 R HN -0.030 nan 8.270 nan 0.000 0.601 228 c N 1.943 120.543 118.600 -0.001 0.000 2.223 228 c HA 0.395 4.964 4.570 -0.002 0.000 0.324 228 c C 0.236 174.303 174.090 -0.038 0.000 1.196 228 c CA -0.224 56.100 56.329 -0.007 0.000 1.628 228 c CB -0.062 42.450 42.510 0.004 0.000 2.229 228 c HN 0.663 nan 8.230 nan 0.000 0.486 229 S N 4.429 120.095 115.700 -0.057 0.000 2.422 229 S HA 0.392 4.861 4.470 -0.002 0.000 0.298 229 S C 0.346 174.849 174.600 -0.161 0.000 1.118 229 S CA -0.303 57.842 58.200 -0.092 0.000 1.083 229 S CB 0.972 64.121 63.200 -0.084 0.000 0.971 229 S HN 0.928 nan 8.310 nan 0.000 0.478 230 T N 1.697 116.144 114.554 -0.177 0.000 2.907 230 T HA 0.537 4.886 4.350 -0.002 0.000 0.298 230 T C 0.016 174.491 174.700 -0.375 0.000 1.017 230 T CA -0.451 61.486 62.100 -0.270 0.000 1.118 230 T CB 0.679 69.428 68.868 -0.198 0.000 0.948 230 T HN 0.397 nan 8.240 nan 0.000 0.531 231 T N 2.008 116.180 114.554 -0.637 0.000 2.923 231 T HA 0.437 4.786 4.350 -0.002 0.000 0.311 231 T C -0.247 173.997 174.700 -0.760 0.000 1.183 231 T CA -0.978 60.717 62.100 -0.675 0.000 1.020 231 T CB 1.505 69.913 68.868 -0.767 0.000 1.165 231 T HN 0.623 nan 8.240 nan 0.000 0.482 232 R N 1.167 121.409 120.500 -0.430 0.000 2.491 232 R HA 0.254 4.593 4.340 -0.002 0.000 0.283 232 R C 0.523 176.669 176.300 -0.257 0.000 1.072 232 R CA -0.316 55.602 56.100 -0.303 0.000 1.048 232 R CB 0.262 30.468 30.300 -0.156 0.000 0.983 232 R HN 0.527 nan 8.270 nan 0.000 0.450 233 F N 1.752 121.503 119.950 -0.331 0.000 2.161 233 F HA -0.248 4.277 4.527 -0.002 0.000 0.300 233 F C 2.357 177.833 175.800 -0.541 0.000 1.089 233 F CA 1.755 59.402 58.000 -0.588 0.000 1.282 233 F CB -0.489 37.639 39.000 -1.452 0.000 1.010 233 F HN 0.440 nan 8.300 nan 0.000 0.485 234 V N -2.244 117.551 119.914 -0.199 0.000 2.546 234 V HA -0.237 3.882 4.120 -0.002 0.000 0.254 234 V C 1.983 178.069 176.094 -0.013 0.000 1.076 234 V CA 1.879 64.176 62.300 -0.004 0.000 1.087 234 V CB -0.730 31.125 31.823 0.054 0.000 0.674 234 V HN 0.244 nan 8.190 nan 0.000 0.470 235 E N 0.945 121.112 120.200 -0.055 0.000 2.268 235 E HA -0.043 4.306 4.350 -0.002 0.000 0.195 235 E C 2.010 178.583 176.600 -0.045 0.000 0.995 235 E CA 1.913 58.291 56.400 -0.036 0.000 0.836 235 E CB 0.013 29.686 29.700 -0.045 0.000 0.763 235 E HN 0.968 nan 8.360 nan 0.000 0.491 236 I N -4.703 115.777 120.570 -0.151 0.000 4.032 236 I HA 0.144 4.313 4.170 -0.002 0.000 0.313 236 I C -0.043 176.004 176.117 -0.116 0.000 1.272 236 I CA 0.032 61.183 61.300 -0.249 0.000 1.307 236 I CB 0.426 38.122 38.000 -0.507 0.000 1.155 236 I HN -0.266 nan 8.210 nan 0.000 0.431 237 F N 2.929 122.947 119.950 0.113 0.000 2.451 237 F HA 0.520 5.045 4.527 -0.002 0.000 0.367 237 F C -2.048 173.828 175.800 0.126 0.000 1.100 237 F CA -3.261 54.845 58.000 0.176 0.000 1.171 237 F CB 0.305 39.493 39.000 0.313 0.000 1.405 237 F HN -0.217 nan 8.300 nan 0.000 0.482 238 P HA -0.192 nan 4.420 nan 0.000 0.217 238 P C 0.942 178.330 177.300 0.146 0.000 1.148 238 P CA 1.727 64.924 63.100 0.163 0.000 0.834 238 P CB 0.231 32.014 31.700 0.138 0.000 0.783 239 K N -2.033 118.486 120.400 0.197 0.000 2.444 239 K HA 0.052 4.371 4.320 -0.002 0.000 0.193 239 K C 0.519 177.041 176.600 -0.130 0.000 1.024 239 K CA -0.424 55.953 56.287 0.151 0.000 1.077 239 K CB -0.471 32.210 32.500 0.301 0.000 0.833 239 K HN 0.115 nan 8.250 nan 0.000 0.517 240 F N 2.222 121.828 119.950 -0.574 0.000 2.635 240 F HA -0.048 4.478 4.527 -0.001 0.000 0.379 240 F C -0.104 175.112 175.800 -0.973 0.000 1.094 240 F CA 0.416 57.588 58.000 -1.380 0.000 1.300 240 F CB 0.330 38.968 39.000 -0.604 0.000 1.035 240 F HN -0.157 nan 8.300 nan 0.000 0.581 241 L N 6.549 126.469 121.223 -2.171 0.000 2.371 241 L HA 0.316 4.655 4.340 -0.002 0.000 0.262 241 L C 0.989 176.996 176.870 -1.437 0.000 1.006 241 L CA -1.161 52.939 54.840 -1.232 0.000 0.818 241 L CB 2.043 43.734 42.059 -0.613 0.000 1.354 241 L HN 0.590 nan 8.230 nan 0.000 0.415 242 K N 0.380 120.386 120.400 -0.657 0.000 2.160 242 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 242 K C 1.876 178.410 176.600 -0.111 0.000 1.047 242 K CA 1.801 57.938 56.287 -0.250 0.000 0.930 242 K CB -0.023 32.449 32.500 -0.046 0.000 0.720 242 K HN 0.763 nan 8.250 nan 0.000 0.450 243 S N -0.327 115.298 115.700 -0.125 0.000 2.507 243 S HA -0.131 4.338 4.470 -0.002 0.000 0.235 243 S C 1.328 176.003 174.600 0.124 0.000 0.988 243 S CA 0.274 58.491 58.200 0.029 0.000 0.944 243 S CB -0.375 62.843 63.200 0.031 0.000 0.762 243 S HN 0.324 nan 8.310 nan 0.000 0.526 244 W N 1.067 122.204 121.300 -0.271 0.000 2.421 244 W HA 0.250 4.909 4.660 -0.002 0.000 0.270 244 W C 0.317 176.681 176.519 -0.258 0.000 1.233 244 W CA -1.035 56.119 57.345 -0.318 0.000 1.226 244 W CB -0.962 28.203 29.460 -0.491 0.000 1.121 244 W HN 0.305 nan 8.180 nan 0.000 0.579 245 W N 0.188 121.567 121.300 0.132 0.000 2.390 245 W HA 0.427 5.085 4.660 -0.003 0.000 0.312 245 W C -0.282 176.313 176.519 0.125 0.000 1.123 245 W CA -0.982 56.460 57.345 0.161 0.000 1.202 245 W CB 1.166 30.770 29.460 0.240 0.000 1.251 245 W HN -0.489 nan 8.180 nan 0.000 0.511 246 V N 3.220 123.369 119.914 0.392 0.000 2.487 246 V HA 0.651 4.770 4.120 -0.002 0.000 0.298 246 V C -0.471 175.801 176.094 0.296 0.000 1.028 246 V CA -0.295 62.169 62.300 0.273 0.000 0.860 246 V CB 1.438 33.350 31.823 0.148 0.000 0.991 246 V HN 0.442 nan 8.190 nan 0.000 0.427 247 T N 4.764 119.473 114.554 0.257 0.000 2.795 247 T HA 0.382 4.731 4.350 -0.002 0.000 0.282 247 T C -0.261 174.526 174.700 0.146 0.000 0.980 247 T CA -0.078 62.159 62.100 0.227 0.000 1.012 247 T CB 1.247 70.270 68.868 0.258 0.000 0.936 247 T HN 0.928 nan 8.240 nan 0.000 0.457 248 E N 1.754 122.026 120.200 0.120 0.000 2.498 248 E HA 0.038 4.387 4.350 -0.002 0.000 0.252 248 E C 1.298 177.944 176.600 0.077 0.000 1.025 248 E CA 0.283 56.734 56.400 0.085 0.000 0.938 248 E CB 0.643 30.386 29.700 0.072 0.000 0.947 248 E HN 0.716 nan 8.360 nan 0.000 0.478 249 T N 2.812 117.405 114.554 0.065 0.000 2.809 249 T HA -0.156 4.193 4.350 -0.002 0.000 0.260 249 T C 1.304 176.031 174.700 0.045 0.000 1.039 249 T CA 1.272 63.406 62.100 0.057 0.000 1.141 249 T CB 0.043 68.941 68.868 0.050 0.000 0.869 249 T HN 0.547 nan 8.240 nan 0.000 0.437 250 Q N 1.185 121.009 119.800 0.039 0.000 2.224 250 Q HA -0.039 4.300 4.340 -0.002 0.000 0.203 250 Q C 0.718 176.739 176.000 0.036 0.000 0.970 250 Q CA 0.842 56.666 55.803 0.033 0.000 0.865 250 Q CB -0.484 28.271 28.738 0.028 0.000 0.922 250 Q HN 0.659 nan 8.270 nan 0.000 0.445 251 K N 0.774 121.200 120.400 0.043 0.000 2.419 251 K HA 0.359 4.678 4.320 -0.002 0.000 0.244 251 K C 0.156 176.789 176.600 0.054 0.000 1.045 251 K CA -0.470 55.843 56.287 0.044 0.000 1.004 251 K CB 1.012 33.534 32.500 0.036 0.000 1.376 251 K HN -0.156 nan 8.250 nan 0.000 0.460 252 R N 1.418 121.950 120.500 0.054 0.000 2.346 252 R HA -0.012 4.327 4.340 -0.002 0.000 0.225 252 R C 0.312 176.645 176.300 0.055 0.000 0.987 252 R CA 0.565 56.709 56.100 0.072 0.000 1.106 252 R CB 0.022 30.369 30.300 0.078 0.000 1.090 252 R HN 0.772 nan 8.270 nan 0.000 0.502 253 T N -3.738 110.839 114.554 0.038 0.000 3.069 253 T HA 0.180 4.529 4.350 -0.002 0.000 0.252 253 T C 0.664 175.374 174.700 0.016 0.000 1.053 253 T CA -0.220 61.893 62.100 0.022 0.000 0.964 253 T CB 0.467 69.355 68.868 0.033 0.000 1.005 253 T HN -0.152 nan 8.240 nan 0.000 0.532 254 S N 0.834 116.551 115.700 0.028 0.000 2.513 254 S HA 0.846 5.315 4.470 -0.002 0.000 0.299 254 S C -0.663 173.971 174.600 0.057 0.000 1.087 254 S CA -0.744 57.479 58.200 0.039 0.000 1.012 254 S CB 1.770 65.005 63.200 0.057 0.000 1.044 254 S HN 0.736 nan 8.310 nan 0.000 0.485 255 A N 1.822 124.694 122.820 0.086 0.000 2.572 255 A HA 0.845 5.164 4.320 -0.002 0.000 0.295 255 A C -0.869 176.934 177.584 0.365 0.000 1.072 255 A CA -0.733 51.447 52.037 0.238 0.000 0.691 255 A CB 1.653 20.758 19.000 0.176 0.000 1.291 255 A HN 0.565 nan 8.150 nan 0.000 0.404 256 T N 1.716 116.494 114.554 0.375 0.000 2.840 256 T HA 0.498 4.847 4.350 -0.002 0.000 0.287 256 T C -0.922 173.765 174.700 -0.020 0.000 0.991 256 T CA -0.221 61.978 62.100 0.166 0.000 0.964 256 T CB 0.953 69.867 68.868 0.077 0.000 0.954 256 T HN 0.709 nan 8.240 nan 0.000 0.438 257 L N 3.929 124.882 121.223 -0.450 0.000 2.292 257 L HA 0.651 4.990 4.340 -0.002 0.000 0.284 257 L C -0.315 176.286 176.870 -0.449 0.000 1.065 257 L CA 0.345 54.667 54.840 -0.863 0.000 0.806 257 L CB 1.105 42.315 42.059 -1.415 0.000 1.175 257 L HN 0.581 nan 8.230 nan 0.000 0.431 258 T N 6.692 121.000 114.554 -0.410 0.000 2.833 258 T HA 0.503 4.852 4.350 -0.002 0.000 0.297 258 T C -0.068 174.242 174.700 -0.650 0.000 1.015 258 T CA -0.123 61.736 62.100 -0.402 0.000 0.963 258 T CB 0.377 69.066 68.868 -0.298 0.000 0.955 258 T HN 0.421 nan 8.240 nan 0.000 0.449 259 I N 5.529 125.671 120.570 -0.714 0.000 2.337 259 I HA 0.249 4.418 4.170 -0.002 0.000 0.291 259 I C -2.076 173.496 176.117 -0.908 0.000 1.046 259 I CA -2.429 58.190 61.300 -1.135 0.000 1.324 259 I CB 0.905 38.374 38.000 -0.885 0.000 1.409 259 I HN 0.261 nan 8.210 nan 0.000 0.494 260 P HA -0.031 nan 4.420 nan 0.000 0.264 260 P C 0.086 177.144 177.300 -0.403 0.000 1.183 260 P CA 0.132 62.892 63.100 -0.566 0.000 0.763 260 P CB 0.466 31.887 31.700 -0.466 0.000 0.807 261 Q N 1.261 120.901 119.800 -0.267 0.000 2.226 261 Q HA -0.125 4.214 4.340 -0.002 0.000 0.204 261 Q C 1.503 177.407 176.000 -0.161 0.000 0.975 261 Q CA 1.880 57.561 55.803 -0.203 0.000 0.866 261 Q CB -0.538 28.117 28.738 -0.138 0.000 0.915 261 Q HN 0.620 nan 8.270 nan 0.000 0.440 262 T N -2.582 111.892 114.554 -0.133 0.000 3.129 262 T HA 0.015 4.364 4.350 -0.002 0.000 0.251 262 T C 0.577 175.238 174.700 -0.065 0.000 1.117 262 T CA 0.345 62.398 62.100 -0.079 0.000 1.034 262 T CB 0.199 69.041 68.868 -0.043 0.000 0.968 262 T HN -0.008 nan 8.240 nan 0.000 0.526 263 D N 0.552 120.879 120.400 -0.121 0.000 2.431 263 D HA 0.329 4.968 4.640 -0.002 0.000 0.213 263 D C 0.141 176.405 176.300 -0.061 0.000 1.130 263 D CA -0.270 53.707 54.000 -0.038 0.000 0.834 263 D CB 0.138 40.921 40.800 -0.029 0.000 0.985 263 D HN 0.375 nan 8.370 nan 0.000 0.504 264 L N 2.653 123.784 121.223 -0.153 0.000 2.483 264 L HA 0.153 4.492 4.340 -0.002 0.000 0.276 264 L C -1.606 175.247 176.870 -0.029 0.000 1.213 264 L CA -0.917 53.826 54.840 -0.161 0.000 0.843 264 L CB -0.013 41.934 42.059 -0.187 0.000 1.107 264 L HN -0.082 nan 8.230 nan 0.000 0.487 265 P HA 0.023 nan 4.420 nan 0.000 0.272 265 P C -0.332 176.989 177.300 0.034 0.000 1.240 265 P CA -0.282 62.911 63.100 0.155 0.000 0.791 265 P CB 0.726 32.607 31.700 0.301 0.000 0.978 266 E N -0.579 119.667 120.200 0.077 0.000 2.481 266 E HA 0.181 4.530 4.350 -0.002 0.000 0.195 266 E C 0.580 177.278 176.600 0.164 0.000 1.047 266 E CA 0.322 56.783 56.400 0.101 0.000 0.867 266 E CB 0.199 29.994 29.700 0.158 0.000 0.858 266 E HN 0.527 nan 8.360 nan 0.000 0.513 267 A N 0.768 123.661 122.820 0.122 0.000 2.515 267 A HA 0.415 4.734 4.320 -0.002 0.000 0.296 267 A C -1.041 176.606 177.584 0.105 0.000 1.094 267 A CA -0.818 51.294 52.037 0.125 0.000 0.718 267 A CB 1.174 20.239 19.000 0.109 0.000 1.307 267 A HN -0.183 nan 8.150 nan 0.000 0.408 268 D N 1.792 122.247 120.400 0.091 0.000 2.455 268 D HA 0.378 5.017 4.640 -0.002 0.000 0.241 268 D C -0.013 176.341 176.300 0.090 0.000 1.138 268 D CA 0.852 54.898 54.000 0.076 0.000 0.877 268 D CB 0.538 41.366 40.800 0.046 0.000 1.187 268 D HN 0.351 nan 8.370 nan 0.000 0.451 269 Q N 1.343 121.216 119.800 0.122 0.000 2.484 269 Q HA 0.495 4.834 4.340 -0.002 0.000 0.285 269 Q C -0.579 175.483 176.000 0.103 0.000 1.097 269 Q CA -0.777 55.091 55.803 0.108 0.000 0.802 269 Q CB 2.285 31.100 28.738 0.129 0.000 1.444 269 Q HN 0.402 nan 8.270 nan 0.000 0.429 270 Q N 0.826 120.661 119.800 0.058 0.000 2.359 270 Q HA 0.680 5.019 4.340 -0.002 0.000 0.274 270 Q C -1.250 174.768 176.000 0.030 0.000 1.074 270 Q CA -0.620 55.196 55.803 0.021 0.000 0.810 270 Q CB 2.468 31.201 28.738 -0.008 0.000 1.342 270 Q HN 0.590 nan 8.270 nan 0.000 0.427 271 F N -0.411 119.469 119.950 -0.117 0.000 2.643 271 F HA 0.798 5.326 4.527 0.001 0.000 0.314 271 F C -2.065 173.757 175.800 0.036 0.000 1.096 271 F CA -1.258 56.620 58.000 -0.204 0.000 0.953 271 F CB 1.373 39.961 39.000 -0.687 0.000 1.345 271 F HN 0.458 nan 8.300 nan 0.000 0.468 272 L N 3.779 125.179 121.223 0.294 0.000 2.385 272 L HA 0.875 5.214 4.340 -0.002 0.000 0.273 272 L C -1.179 175.903 176.870 0.353 0.000 0.990 272 L CA -0.872 54.080 54.840 0.187 0.000 0.821 272 L CB 1.804 43.941 42.059 0.130 0.000 1.279 272 L HN 0.905 nan 8.230 nan 0.000 0.412 273 V N 1.306 121.402 119.914 0.304 0.000 3.105 273 V HA 1.111 5.230 4.120 -0.002 0.000 0.311 273 V C -0.160 176.043 176.094 0.181 0.000 1.287 273 V CA 0.187 62.669 62.300 0.304 0.000 1.066 273 V CB 1.152 33.254 31.823 0.465 0.000 1.105 273 V HN 0.987 nan 8.190 nan 0.000 0.462 274 G N -1.644 107.244 108.800 0.147 0.000 2.399 274 G HA2 0.461 4.420 3.960 -0.002 0.000 0.256 274 G HA3 0.461 4.420 3.960 -0.002 0.000 0.256 274 G C -1.623 173.335 174.900 0.097 0.000 1.236 274 G CA 0.205 45.370 45.100 0.109 0.000 0.914 274 G HN 1.331 nan 8.290 nan 0.000 0.482 275 c N 0.675 119.355 118.600 0.134 0.000 2.535 275 c HA 0.791 5.360 4.570 -0.002 0.000 0.319 275 c C 0.285 174.522 174.090 0.245 0.000 1.171 275 c CA -0.414 56.032 56.329 0.195 0.000 1.394 275 c CB 0.320 43.019 42.510 0.316 0.000 1.990 275 c HN 1.118 nan 8.230 nan 0.000 0.466 276 V N 0.847 120.827 119.914 0.109 0.000 2.769 276 V HA 0.725 4.844 4.120 -0.002 0.000 0.312 276 V C -2.841 173.144 176.094 -0.180 0.000 1.058 276 V CA -2.649 59.673 62.300 0.036 0.000 0.952 276 V CB 1.176 33.011 31.823 0.019 0.000 1.019 276 V HN 0.668 nan 8.190 nan 0.000 0.445 277 P HA 0.140 nan 4.420 nan 0.000 0.265 277 P C -0.520 176.634 177.300 -0.243 0.000 1.193 277 P CA -0.067 62.776 63.100 -0.429 0.000 0.765 277 P CB 0.180 31.747 31.700 -0.221 0.000 0.823 278 K N 3.665 123.918 120.400 -0.246 0.000 2.401 278 K HA 0.080 4.399 4.320 -0.002 0.000 0.278 278 K C 0.437 176.985 176.600 -0.086 0.000 1.018 278 K CA -0.627 55.578 56.287 -0.136 0.000 0.981 278 K CB 0.508 32.940 32.500 -0.112 0.000 0.933 278 K HN 0.302 nan 8.250 nan 0.000 0.477 279 K N 3.635 124.001 120.400 -0.057 0.000 2.419 279 K HA -0.026 4.293 4.320 -0.002 0.000 0.282 279 K C -0.690 175.890 176.600 -0.034 0.000 1.056 279 K CA 0.251 56.515 56.287 -0.038 0.000 1.035 279 K CB 0.735 33.220 32.500 -0.025 0.000 0.921 279 K HN 0.784 nan 8.250 nan 0.000 0.472 297 A N 0.928 123.781 122.820 0.056 0.000 3.201 297 A HA 0.648 4.967 4.320 -0.002 0.000 0.312 297 A C -1.277 176.350 177.584 0.073 0.000 1.011 297 A CA -0.418 51.671 52.037 0.086 0.000 0.987 297 A CB 0.030 19.047 19.000 0.028 0.000 1.060 297 A HN 0.226 nan 8.150 nan 0.000 0.505 298 P HA 0.008 nan 4.420 nan 0.000 0.227 298 P C 0.780 178.121 177.300 0.068 0.000 1.161 298 P CA 1.191 64.321 63.100 0.051 0.000 0.788 298 P CB 0.036 31.758 31.700 0.036 0.000 0.822 299 T N -3.045 111.570 114.554 0.101 0.000 2.952 299 T HA 0.599 4.948 4.350 -0.002 0.000 0.286 299 T C 0.068 174.870 174.700 0.170 0.000 1.024 299 T CA -0.575 61.584 62.100 0.098 0.000 1.029 299 T CB 1.387 70.292 68.868 0.061 0.000 1.094 299 T HN -0.191 nan 8.240 nan 0.000 0.515 300 S N -0.164 115.615 115.700 0.131 0.000 2.638 300 S HA 0.556 5.025 4.470 -0.002 0.000 0.298 300 S C -0.486 174.175 174.600 0.102 0.000 1.111 300 S CA -0.838 57.466 58.200 0.173 0.000 1.027 300 S CB 1.255 64.525 63.200 0.117 0.000 1.064 300 S HN 1.015 nan 8.310 nan 0.000 0.525 301 c N 3.121 121.787 118.600 0.110 0.000 2.239 301 c HA 0.653 5.222 4.570 -0.002 0.000 0.325 301 c C 0.152 174.271 174.090 0.047 0.000 1.231 301 c CA -0.214 56.129 56.329 0.024 0.000 1.652 301 c CB -1.260 41.225 42.510 -0.043 0.000 2.284 301 c HN 0.827 nan 8.230 nan 0.000 0.499 302 T N 5.584 120.154 114.554 0.027 0.000 2.771 302 T HA 0.477 4.826 4.350 -0.002 0.000 0.281 302 T C -0.409 174.301 174.700 0.018 0.000 0.982 302 T CA -0.277 61.843 62.100 0.034 0.000 0.978 302 T CB 1.281 70.164 68.868 0.025 0.000 0.930 302 T HN 0.535 nan 8.240 nan 0.000 0.447 303 V N 4.847 124.778 119.914 0.029 0.000 2.334 303 V HA 0.368 4.487 4.120 -0.002 0.000 0.281 303 V C -0.399 175.668 176.094 -0.045 0.000 1.016 303 V CA -0.852 61.448 62.300 0.000 0.000 0.832 303 V CB 1.218 33.061 31.823 0.032 0.000 0.999 303 V HN 0.657 nan 8.190 nan 0.000 0.439 304 L N 7.575 128.753 121.223 -0.076 0.000 2.259 304 L HA 0.543 4.882 4.340 -0.002 0.000 0.288 304 L C -0.243 176.504 176.870 -0.204 0.000 1.051 304 L CA 0.310 55.077 54.840 -0.122 0.000 0.824 304 L CB 1.217 43.233 42.059 -0.073 0.000 1.206 304 L HN 0.443 nan 8.230 nan 0.000 0.429 305 V N 4.024 123.701 119.914 -0.395 0.000 2.394 305 V HA 0.465 4.584 4.120 -0.002 0.000 0.282 305 V C 0.296 176.187 176.094 -0.339 0.000 1.031 305 V CA -0.486 61.515 62.300 -0.498 0.000 0.881 305 V CB 1.441 32.618 31.823 -1.078 0.000 0.982 305 V HN 0.780 nan 8.190 nan 0.000 0.451 306 T N 4.507 118.953 114.554 -0.180 0.000 2.756 306 T HA 0.413 4.762 4.350 -0.002 0.000 0.290 306 T C -0.173 174.506 174.700 -0.035 0.000 0.985 306 T CA -0.323 61.724 62.100 -0.088 0.000 0.955 306 T CB 1.249 70.068 68.868 -0.082 0.000 0.930 306 T HN 0.359 nan 8.240 nan 0.000 0.451 307 V N 5.469 125.425 119.914 0.070 0.000 2.368 307 V HA 0.248 4.367 4.120 -0.002 0.000 0.266 307 V C 0.440 176.561 176.094 0.044 0.000 1.045 307 V CA -0.656 61.714 62.300 0.117 0.000 0.899 307 V CB 0.218 32.239 31.823 0.329 0.000 1.006 307 V HN 0.712 nan 8.190 nan 0.000 0.470 308 K N 4.299 124.680 120.400 -0.030 0.000 2.262 308 K HA 0.649 4.968 4.320 -0.002 0.000 0.282 308 K C 0.194 176.782 176.600 -0.021 0.000 1.066 308 K CA -0.211 56.035 56.287 -0.068 0.000 0.901 308 K CB 1.627 33.963 32.500 -0.273 0.000 1.089 308 K HN 0.741 nan 8.250 nan 0.000 0.476 309 A N 2.538 125.352 122.820 -0.011 0.000 2.425 309 A HA 0.155 4.474 4.320 -0.002 0.000 0.249 309 A C -0.342 177.231 177.584 -0.019 0.000 1.084 309 A CA -0.081 51.888 52.037 -0.113 0.000 0.781 309 A CB -0.462 18.497 19.000 -0.069 0.000 1.019 309 A HN 0.991 nan 8.150 nan 0.000 0.490 310 H N -1.006 118.083 119.070 0.032 0.000 2.677 310 H HA -0.195 4.360 4.556 -0.002 0.000 0.321 310 H C -0.282 175.068 175.328 0.038 0.000 1.171 310 H CA 1.575 57.636 56.048 0.022 0.000 1.139 310 H CB -1.880 27.920 29.762 0.063 0.000 1.515 310 H HN 0.942 nan 8.280 nan 0.000 0.423 311 H N 0.804 119.791 119.070 -0.138 0.000 2.589 311 H HA 0.390 4.945 4.556 -0.001 0.000 0.351 311 H C -0.796 174.336 175.328 -0.328 0.000 1.074 311 H CA -0.859 55.123 56.048 -0.110 0.000 1.203 311 H CB 1.007 30.744 29.762 -0.041 0.000 1.558 311 H HN 0.394 nan 8.280 nan 0.000 0.522 312 H N 4.368 123.188 119.070 -0.416 0.000 2.718 312 H HA 0.069 4.624 4.556 -0.002 0.000 0.295 312 H C 0.268 175.296 175.328 -0.500 0.000 1.051 312 H CA -0.252 55.641 56.048 -0.259 0.000 1.260 312 H CB 0.940 30.684 29.762 -0.029 0.000 1.403 312 H HN 0.869 nan 8.280 nan 0.000 0.488 313 H N 2.879 121.642 119.070 -0.511 0.000 2.326 313 H HA -0.099 4.455 4.556 -0.002 0.000 0.301 313 H C 0.987 176.024 175.328 -0.485 0.000 1.081 313 H CA 1.925 57.651 56.048 -0.537 0.000 1.334 313 H CB 0.428 29.907 29.762 -0.471 0.000 1.385 313 H HN 0.638 nan 8.280 nan 0.000 0.504 314 H N -1.629 117.321 119.070 -0.200 0.000 2.548 314 H HA 0.193 4.749 4.556 -0.002 0.000 0.265 314 H C -0.016 174.870 175.328 -0.737 0.000 0.969 314 H CA 0.464 56.218 56.048 -0.490 0.000 1.155 314 H CB 0.288 29.743 29.762 -0.512 0.000 1.394 314 H HN 0.473 nan 8.280 nan 0.000 0.570 315 H N 0.000 119.074 119.070 0.007 0.000 2.539 315 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 315 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 315 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 315 H HN 0.000 nan 8.280 nan 0.000 0.496