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 3e9c_1_B DATA FIRST_RESID 2 DATA SEQUENCE LTFALTIVRH GETXXXXXXX XXXXXXDTPL SDTGHQQAAA AGRYLKDLHF DATA SEQUENCE TNVFVSNLQR AIQTAEIILG NNLHSSATEM ILDPLLRERG FXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXPPG GETLEQVKTR FKMFLKSLFQ RMFEEHGXXX DATA SEQUENCE XXXXXXXXQP VIAGLADDGA QNVPVHALMV SHGAFIRISV RHLVEDLQCC DATA SEQUENCE LPAGLKMNQV FSPCPNTGIS RFIFTIHREE SVLRATRIQG VFINRKDHL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.916 176.870 0.077 0.000 1.165 2 L CA 0.000 54.891 54.840 0.084 0.000 0.813 2 L CB 0.000 42.185 42.059 0.210 0.000 0.961 3 T N 5.343 119.945 114.554 0.079 0.000 2.794 3 T HA 0.826 5.176 4.350 0.000 0.000 0.280 3 T C -0.906 173.894 174.700 0.166 0.000 0.987 3 T CA -0.035 62.097 62.100 0.052 0.000 0.993 3 T CB 0.601 69.469 68.868 0.000 0.000 0.939 3 T HN 0.497 nan 8.240 nan 0.000 0.449 4 F N 0.561 120.539 119.950 0.046 0.000 2.613 4 F HA 0.882 5.409 4.527 -0.000 0.000 0.310 4 F C -0.551 175.300 175.800 0.085 0.000 1.085 4 F CA -1.779 56.244 58.000 0.039 0.000 0.945 4 F CB 0.815 39.839 39.000 0.040 0.000 1.298 4 F HN 0.603 nan 8.300 nan 0.000 0.455 5 A N 2.546 125.420 122.820 0.091 0.000 2.316 5 A HA 0.723 5.043 4.320 0.000 0.000 0.284 5 A C -1.508 176.194 177.584 0.198 0.000 1.115 5 A CA -0.610 51.355 52.037 -0.119 0.000 0.812 5 A CB 1.169 19.748 19.000 -0.701 0.000 1.064 5 A HN 0.989 nan 8.150 nan 0.000 0.489 6 L N 1.865 123.271 121.223 0.304 0.000 2.372 6 L HA 0.519 4.859 4.340 0.000 0.000 0.273 6 L C -0.281 176.853 176.870 0.441 0.000 0.989 6 L CA 0.294 55.452 54.840 0.531 0.000 0.841 6 L CB 1.815 44.316 42.059 0.737 0.000 1.225 6 L HN 0.622 nan 8.230 nan 0.000 0.414 7 T N 6.420 121.290 114.554 0.525 0.000 2.767 7 T HA 0.613 4.963 4.350 0.000 0.000 0.288 7 T C -0.089 174.794 174.700 0.305 0.000 0.963 7 T CA 0.038 62.394 62.100 0.426 0.000 1.019 7 T CB 0.509 69.725 68.868 0.580 0.000 0.923 7 T HN 0.399 nan 8.240 nan 0.000 0.468 8 I N 3.291 124.019 120.570 0.263 0.000 2.406 8 I HA 0.530 4.700 4.170 0.000 0.000 0.290 8 I C -0.654 175.561 176.117 0.164 0.000 0.999 8 I CA -0.954 60.477 61.300 0.219 0.000 1.124 8 I CB 1.850 39.999 38.000 0.249 0.000 1.289 8 I HN 0.251 nan 8.210 nan 0.000 0.441 9 V N 5.921 125.897 119.914 0.103 0.000 2.577 9 V HA 0.428 4.548 4.120 0.000 0.000 0.303 9 V C 0.020 176.122 176.094 0.013 0.000 1.042 9 V CA -0.816 61.522 62.300 0.063 0.000 0.872 9 V CB 1.874 33.713 31.823 0.028 0.000 0.998 9 V HN 0.715 nan 8.190 nan 0.000 0.423 10 R N 2.817 123.309 120.500 -0.013 0.000 2.543 10 R HA 0.275 4.615 4.340 0.000 0.000 0.277 10 R C 0.287 176.480 176.300 -0.179 0.000 1.074 10 R CA -0.441 55.580 56.100 -0.131 0.000 1.076 10 R CB 0.505 30.713 30.300 -0.152 0.000 0.993 10 R HN 0.999 nan 8.270 nan 0.000 0.459 11 H N 1.323 120.321 119.070 -0.120 0.000 2.836 11 H HA 0.237 4.793 4.556 -0.000 0.000 0.368 11 H C 0.571 175.864 175.328 -0.058 0.000 1.164 11 H CA -0.060 55.915 56.048 -0.122 0.000 1.425 11 H CB 0.254 29.892 29.762 -0.207 0.000 1.414 11 H HN 0.737 nan 8.280 nan 0.000 0.614 12 G N 0.092 108.962 108.800 0.117 0.000 2.683 12 G HA2 0.052 4.012 3.960 0.000 0.000 0.260 12 G HA3 0.052 4.012 3.960 0.000 0.000 0.260 12 G C -0.493 174.508 174.900 0.169 0.000 1.238 12 G CA -0.621 44.528 45.100 0.081 0.000 0.934 12 G HN 0.911 nan 8.290 nan 0.000 0.534 13 E N -0.748 119.509 120.200 0.095 0.000 2.465 13 E HA 0.079 4.429 4.350 0.000 0.000 0.260 13 E C 0.609 177.270 176.600 0.102 0.000 0.980 13 E CA 0.058 56.519 56.400 0.101 0.000 0.927 13 E CB 0.348 30.086 29.700 0.064 0.000 0.934 13 E HN 0.332 nan 8.360 nan 0.000 0.459 29 T N 2.084 116.631 114.554 -0.011 0.000 2.930 29 T HA 0.336 4.686 4.350 0.000 0.000 0.306 29 T C -2.041 172.648 174.700 -0.018 0.000 1.045 29 T CA -0.645 61.451 62.100 -0.006 0.000 1.134 29 T CB 1.169 70.037 68.868 0.001 0.000 0.961 29 T HN 0.160 nan 8.240 nan 0.000 0.545 30 P HA 0.295 nan 4.420 nan 0.000 0.282 30 P C -0.123 177.178 177.300 0.001 0.000 1.287 30 P CA -0.772 62.331 63.100 0.004 0.000 0.792 30 P CB 0.663 32.393 31.700 0.051 0.000 1.163 31 L N 0.403 121.607 121.223 -0.032 0.000 2.485 31 L HA 0.051 4.391 4.340 0.000 0.000 0.275 31 L C 1.595 178.521 176.870 0.093 0.000 1.207 31 L CA 0.057 54.865 54.840 -0.054 0.000 0.855 31 L CB -0.043 41.803 42.059 -0.356 0.000 1.114 31 L HN 0.519 nan 8.230 nan 0.000 0.485 32 S N 0.804 116.560 115.700 0.094 0.000 2.634 32 S HA 0.062 4.532 4.470 0.000 0.000 0.261 32 S C 0.746 175.471 174.600 0.208 0.000 1.271 32 S CA -0.710 57.565 58.200 0.125 0.000 0.985 32 S CB 0.961 64.209 63.200 0.080 0.000 0.968 32 S HN 0.632 nan 8.310 nan 0.000 0.568 33 D N 0.975 121.463 120.400 0.147 0.000 2.117 33 D HA -0.086 4.554 4.640 0.000 0.000 0.197 33 D C 1.907 178.288 176.300 0.135 0.000 0.987 33 D CA 1.768 55.848 54.000 0.134 0.000 0.829 33 D CB -0.669 40.164 40.800 0.055 0.000 0.961 33 D HN 0.677 nan 8.370 nan 0.000 0.460 34 T N 0.375 114.986 114.554 0.094 0.000 2.684 34 T HA -0.127 4.223 4.350 0.000 0.000 0.267 34 T C 2.004 176.754 174.700 0.083 0.000 1.036 34 T CA 1.500 63.645 62.100 0.075 0.000 1.148 34 T CB -0.694 68.205 68.868 0.051 0.000 0.863 34 T HN 0.255 nan 8.240 nan 0.000 0.436 35 G N 0.573 109.422 108.800 0.081 0.000 2.469 35 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 35 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 35 G C 1.240 176.145 174.900 0.009 0.000 1.150 35 G CA 1.237 46.362 45.100 0.042 0.000 0.763 35 G HN 0.553 nan 8.290 nan 0.000 0.561 36 H N -0.052 119.044 119.070 0.043 0.000 2.353 36 H HA -0.014 4.542 4.556 0.000 0.000 0.300 36 H C 2.918 178.272 175.328 0.044 0.000 1.090 36 H CA 1.854 57.925 56.048 0.039 0.000 1.327 36 H CB 0.046 29.826 29.762 0.030 0.000 1.383 36 H HN 0.428 nan 8.280 nan 0.000 0.508 37 Q N 0.145 120.042 119.800 0.161 0.000 2.046 37 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 37 Q C 2.296 178.354 176.000 0.098 0.000 0.975 37 Q CA 1.444 57.312 55.803 0.110 0.000 0.836 37 Q CB -0.006 28.782 28.738 0.083 0.000 0.896 37 Q HN 0.589 nan 8.270 nan 0.000 0.428 38 Q N 0.235 120.088 119.800 0.089 0.000 2.061 38 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 38 Q C 2.163 178.236 176.000 0.120 0.000 0.984 38 Q CA 1.494 57.360 55.803 0.106 0.000 0.846 38 Q CB -0.300 28.487 28.738 0.081 0.000 0.902 38 Q HN 0.402 nan 8.270 nan 0.000 0.421 39 A N 1.041 123.904 122.820 0.070 0.000 1.902 39 A HA -0.148 4.172 4.320 0.000 0.000 0.217 39 A C 2.307 179.927 177.584 0.060 0.000 1.181 39 A CA 1.632 53.694 52.037 0.042 0.000 0.623 39 A CB -0.858 18.137 19.000 -0.007 0.000 0.818 39 A HN 0.415 nan 8.150 nan 0.000 0.443 40 A N -0.109 122.760 122.820 0.083 0.000 1.902 40 A HA 0.140 4.460 4.320 0.000 0.000 0.217 40 A C 2.516 180.159 177.584 0.097 0.000 1.181 40 A CA 2.168 54.258 52.037 0.088 0.000 0.623 40 A CB -1.047 18.009 19.000 0.092 0.000 0.818 40 A HN 1.084 nan 8.150 nan 0.000 0.443 41 A N -0.231 122.663 122.820 0.123 0.000 1.933 41 A HA 0.164 4.484 4.320 0.000 0.000 0.218 41 A C 2.487 180.162 177.584 0.152 0.000 1.175 41 A CA 2.078 54.215 52.037 0.166 0.000 0.628 41 A CB -0.953 18.171 19.000 0.206 0.000 0.814 41 A HN 1.054 nan 8.150 nan 0.000 0.444 42 A N -0.459 122.383 122.820 0.036 0.000 1.930 42 A HA 0.161 4.481 4.320 0.000 0.000 0.217 42 A C 2.403 180.001 177.584 0.023 0.000 1.175 42 A CA 1.837 53.740 52.037 -0.224 0.000 0.627 42 A CB -1.366 17.461 19.000 -0.289 0.000 0.815 42 A HN 0.699 nan 8.150 nan 0.000 0.443 43 G N -0.329 108.507 108.800 0.060 0.000 2.459 43 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 43 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 43 G C 1.770 176.738 174.900 0.113 0.000 1.183 43 G CA 0.953 46.109 45.100 0.094 0.000 0.776 43 G HN 0.557 nan 8.290 nan 0.000 0.552 44 R N -1.037 119.530 120.500 0.112 0.000 2.083 44 R HA -0.135 4.205 4.340 0.000 0.000 0.237 44 R C 2.345 178.728 176.300 0.139 0.000 1.137 44 R CA 1.495 57.661 56.100 0.112 0.000 0.951 44 R CB -0.707 29.659 30.300 0.111 0.000 0.851 44 R HN 0.476 nan 8.270 nan 0.000 0.434 45 Y N 1.416 121.740 120.300 0.040 0.000 2.151 45 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 45 Y C 1.705 177.635 175.900 0.051 0.000 1.166 45 Y CA 1.580 59.703 58.100 0.039 0.000 1.163 45 Y CB -0.114 38.354 38.460 0.013 0.000 0.974 45 Y HN -0.027 nan 8.280 nan 0.000 0.511 46 L N 0.964 122.251 121.223 0.105 0.000 2.611 46 L HA 0.015 4.355 4.340 0.000 0.000 0.229 46 L C 2.130 179.035 176.870 0.059 0.000 1.137 46 L CA 0.346 55.239 54.840 0.088 0.000 0.901 46 L CB -0.344 41.903 42.059 0.314 0.000 1.098 46 L HN 0.207 nan 8.230 nan 0.000 0.456 47 K N -0.605 119.823 120.400 0.047 0.000 2.211 47 K HA -0.169 4.151 4.320 0.000 0.000 0.204 47 K C 0.700 177.341 176.600 0.069 0.000 1.047 47 K CA 1.527 57.848 56.287 0.056 0.000 0.935 47 K CB -0.084 32.438 32.500 0.036 0.000 0.728 47 K HN 0.239 nan 8.250 nan 0.000 0.452 48 D N 0.576 120.998 120.400 0.037 0.000 2.340 48 D HA 0.046 4.686 4.640 0.000 0.000 0.220 48 D C -0.083 176.199 176.300 -0.030 0.000 1.039 48 D CA 0.149 54.216 54.000 0.112 0.000 0.866 48 D CB 0.251 41.073 40.800 0.037 0.000 0.913 48 D HN 0.103 nan 8.370 nan 0.000 0.523 49 L N 0.966 122.088 121.223 -0.167 0.000 2.350 49 L HA 0.158 4.498 4.340 0.000 0.000 0.275 49 L C 0.476 177.046 176.870 -0.501 0.000 1.099 49 L CA -0.321 54.240 54.840 -0.465 0.000 0.808 49 L CB 0.769 42.325 42.059 -0.838 0.000 1.149 49 L HN 0.072 nan 8.230 nan 0.000 0.442 50 H N 3.761 122.483 119.070 -0.580 0.000 2.640 50 H HA 0.256 4.812 4.556 0.000 0.000 0.297 50 H C -1.143 173.932 175.328 -0.423 0.000 1.073 50 H CA -0.642 55.176 56.048 -0.384 0.000 1.305 50 H CB 0.460 30.076 29.762 -0.242 0.000 1.404 50 H HN 0.274 nan 8.280 nan 0.000 0.459 51 F N 3.656 123.514 119.950 -0.153 0.000 2.404 51 F HA 0.063 4.590 4.527 -0.000 0.000 0.358 51 F C 1.799 177.404 175.800 -0.326 0.000 1.120 51 F CA -0.542 57.323 58.000 -0.225 0.000 1.144 51 F CB 1.698 40.632 39.000 -0.110 0.000 1.133 51 F HN 0.554 nan 8.300 nan 0.000 0.495 52 T N -1.249 113.191 114.554 -0.189 0.000 3.067 52 T HA 0.186 4.536 4.350 0.000 0.000 0.257 52 T C 0.268 174.979 174.700 0.018 0.000 1.105 52 T CA 0.307 62.305 62.100 -0.170 0.000 1.104 52 T CB -0.405 68.371 68.868 -0.153 0.000 0.925 52 T HN 0.463 nan 8.240 nan 0.000 0.498 53 N N -0.433 118.277 118.700 0.018 0.000 2.367 53 N HA 0.612 5.352 4.740 0.000 0.000 0.278 53 N C -2.080 173.253 175.510 -0.295 0.000 1.117 53 N CA -0.743 52.218 53.050 -0.148 0.000 0.867 53 N CB 2.792 41.263 38.487 -0.028 0.000 1.649 53 N HN -0.007 nan 8.380 nan 0.000 0.479 54 V N 1.918 121.466 119.914 -0.609 0.000 2.577 54 V HA 0.595 4.715 4.120 0.000 0.000 0.303 54 V C -1.391 174.274 176.094 -0.716 0.000 1.042 54 V CA -0.605 61.408 62.300 -0.479 0.000 0.872 54 V CB 0.881 32.560 31.823 -0.240 0.000 0.998 54 V HN 0.548 nan 8.190 nan 0.000 0.423 55 F N 3.501 123.497 119.950 0.078 0.000 2.529 55 F HA 0.857 5.384 4.527 0.000 0.000 0.320 55 F C -0.180 175.638 175.800 0.030 0.000 1.118 55 F CA -0.921 57.147 58.000 0.113 0.000 0.915 55 F CB 2.234 41.416 39.000 0.303 0.000 1.161 55 F HN 0.200 nan 8.300 nan 0.000 0.445 56 V N 0.877 120.883 119.914 0.154 0.000 2.971 56 V HA 0.506 4.626 4.120 0.000 0.000 0.309 56 V C -0.316 175.785 176.094 0.013 0.000 1.130 56 V CA -1.264 61.059 62.300 0.038 0.000 0.964 56 V CB 2.021 33.846 31.823 0.003 0.000 1.029 56 V HN 0.831 nan 8.190 nan 0.000 0.427 57 S N 2.029 117.713 115.700 -0.026 0.000 2.576 57 S HA 0.066 4.536 4.470 0.000 0.000 0.272 57 S C 0.842 175.450 174.600 0.014 0.000 1.352 57 S CA 0.275 58.468 58.200 -0.013 0.000 1.021 57 S CB 0.376 63.626 63.200 0.084 0.000 0.887 57 S HN 1.011 nan 8.310 nan 0.000 0.542 58 N N 2.061 120.761 118.700 0.001 0.000 2.413 58 N HA 0.076 4.816 4.740 0.000 0.000 0.207 58 N C -0.631 174.880 175.510 0.002 0.000 1.206 58 N CA -0.072 52.978 53.050 0.000 0.000 0.832 58 N CB -0.807 37.675 38.487 -0.008 0.000 1.037 58 N HN 0.517 nan 8.380 nan 0.000 0.467 59 L N 0.615 121.855 121.223 0.028 0.000 2.307 59 L HA 0.209 4.549 4.340 0.000 0.000 0.282 59 L C 1.764 178.630 176.870 -0.007 0.000 1.051 59 L CA -0.482 54.371 54.840 0.022 0.000 0.804 59 L CB 1.633 43.740 42.059 0.079 0.000 1.197 59 L HN -0.014 nan 8.230 nan 0.000 0.431 60 Q N 2.743 122.529 119.800 -0.023 0.000 2.096 60 Q HA -0.245 4.095 4.340 0.000 0.000 0.208 60 Q C 2.061 178.021 176.000 -0.067 0.000 0.993 60 Q CA 2.482 58.266 55.803 -0.032 0.000 0.862 60 Q CB -0.074 28.652 28.738 -0.021 0.000 0.915 60 Q HN 0.600 nan 8.270 nan 0.000 0.416 61 R N -0.634 119.797 120.500 -0.115 0.000 2.120 61 R HA -0.057 4.283 4.340 0.000 0.000 0.234 61 R C 2.031 178.220 176.300 -0.185 0.000 1.123 61 R CA 1.423 57.406 56.100 -0.195 0.000 0.975 61 R CB -0.654 29.427 30.300 -0.365 0.000 0.866 61 R HN 0.253 nan 8.270 nan 0.000 0.446 62 A N 1.755 124.465 122.820 -0.184 0.000 1.898 62 A HA 0.060 4.380 4.320 0.000 0.000 0.214 62 A C 2.256 179.799 177.584 -0.069 0.000 1.183 62 A CA 0.852 52.812 52.037 -0.129 0.000 0.622 62 A CB -0.307 18.589 19.000 -0.174 0.000 0.824 62 A HN 0.270 nan 8.150 nan 0.000 0.444 63 I N -0.248 120.291 120.570 -0.053 0.000 2.226 63 I HA -0.333 3.837 4.170 0.000 0.000 0.245 63 I C 2.766 178.862 176.117 -0.036 0.000 1.100 63 I CA 1.541 62.821 61.300 -0.034 0.000 1.374 63 I CB -0.460 37.528 38.000 -0.020 0.000 1.057 63 I HN 0.435 nan 8.210 nan 0.000 0.413 64 Q N 0.067 119.837 119.800 -0.049 0.000 2.084 64 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 64 Q C 2.256 178.216 176.000 -0.067 0.000 0.978 64 Q CA 2.102 57.872 55.803 -0.056 0.000 0.844 64 Q CB -0.271 28.407 28.738 -0.100 0.000 0.898 64 Q HN 0.505 nan 8.270 nan 0.000 0.426 65 T N 0.915 115.427 114.554 -0.071 0.000 2.708 65 T HA -0.164 4.186 4.350 0.000 0.000 0.266 65 T C 1.925 176.604 174.700 -0.036 0.000 1.037 65 T CA 1.283 63.354 62.100 -0.050 0.000 1.146 65 T CB -0.300 68.556 68.868 -0.019 0.000 0.865 65 T HN 0.399 nan 8.240 nan 0.000 0.435 66 A N 1.588 124.383 122.820 -0.041 0.000 1.902 66 A HA -0.125 4.195 4.320 0.000 0.000 0.217 66 A C 2.199 179.765 177.584 -0.030 0.000 1.181 66 A CA 1.596 53.603 52.037 -0.049 0.000 0.623 66 A CB -0.532 18.435 19.000 -0.055 0.000 0.818 66 A HN 0.580 nan 8.150 nan 0.000 0.443 67 E N -0.363 119.828 120.200 -0.016 0.000 2.077 67 E HA -0.147 4.203 4.350 0.000 0.000 0.193 67 E C 1.821 178.433 176.600 0.019 0.000 0.989 67 E CA 1.266 57.668 56.400 0.003 0.000 0.800 67 E CB -0.284 29.422 29.700 0.010 0.000 0.746 67 E HN 0.702 nan 8.360 nan 0.000 0.452 68 I N 0.833 121.415 120.570 0.019 0.000 2.315 68 I HA -0.241 3.929 4.170 0.000 0.000 0.248 68 I C 2.251 178.393 176.117 0.041 0.000 1.117 68 I CA 0.868 62.191 61.300 0.039 0.000 1.404 68 I CB -0.114 37.911 38.000 0.042 0.000 1.071 68 I HN 0.095 nan 8.210 nan 0.000 0.419 69 I N 0.375 120.961 120.570 0.027 0.000 2.179 69 I HA -0.310 3.860 4.170 0.000 0.000 0.242 69 I C 2.404 178.568 176.117 0.078 0.000 1.088 69 I CA 1.584 62.911 61.300 0.045 0.000 1.357 69 I CB -0.291 37.710 38.000 0.002 0.000 1.051 69 I HN 0.189 nan 8.210 nan 0.000 0.409 70 L N 0.241 121.498 121.223 0.057 0.000 2.093 70 L HA -0.115 4.225 4.340 0.000 0.000 0.208 70 L C 2.646 179.558 176.870 0.070 0.000 1.085 70 L CA 1.426 56.316 54.840 0.083 0.000 0.755 70 L CB -1.070 41.022 42.059 0.054 0.000 0.904 70 L HN 0.324 nan 8.230 nan 0.000 0.435 71 G N -0.479 108.352 108.800 0.052 0.000 2.432 71 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 71 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 71 G C 1.328 176.253 174.900 0.042 0.000 1.135 71 G CA 0.467 45.592 45.100 0.042 0.000 0.767 71 G HN 0.359 nan 8.290 nan 0.000 0.550 72 N N 0.490 119.223 118.700 0.054 0.000 2.398 72 N HA -0.011 4.729 4.740 0.000 0.000 0.188 72 N C 0.178 175.718 175.510 0.050 0.000 1.122 72 N CA -0.065 53.016 53.050 0.052 0.000 0.866 72 N CB 0.144 38.671 38.487 0.066 0.000 0.970 72 N HN 0.265 nan 8.380 nan 0.000 0.462 73 N N 1.006 119.744 118.700 0.064 0.000 2.509 73 N HA 0.143 4.883 4.740 0.000 0.000 0.287 73 N C 0.747 176.245 175.510 -0.020 0.000 1.121 73 N CA -0.237 52.854 53.050 0.069 0.000 0.977 73 N CB 1.503 40.087 38.487 0.162 0.000 1.167 73 N HN -0.022 nan 8.380 nan 0.000 0.476 74 L N 2.283 123.427 121.223 -0.132 0.000 2.567 74 L HA 0.118 4.458 4.340 0.000 0.000 0.225 74 L C 1.071 177.591 176.870 -0.583 0.000 1.119 74 L CA 0.291 54.896 54.840 -0.392 0.000 0.871 74 L CB -0.108 41.623 42.059 -0.548 0.000 1.036 74 L HN 0.574 nan 8.230 nan 0.000 0.459 75 H N -2.522 116.538 119.070 -0.016 0.000 3.400 75 H HA 0.267 4.823 4.556 0.000 0.000 0.251 75 H C 1.260 176.601 175.328 0.022 0.000 1.040 75 H CA 0.256 56.266 56.048 -0.063 0.000 1.175 75 H CB 0.888 30.581 29.762 -0.116 0.000 1.487 75 H HN 0.118 nan 8.280 nan 0.000 0.505 76 S N 0.528 116.362 115.700 0.223 0.000 2.575 76 S HA 0.097 4.567 4.470 0.000 0.000 0.237 76 S C 1.679 176.377 174.600 0.164 0.000 0.975 76 S CA -0.097 58.272 58.200 0.282 0.000 0.960 76 S CB 0.622 64.032 63.200 0.349 0.000 0.822 76 S HN 0.136 nan 8.310 nan 0.000 0.472 77 S N 2.772 118.531 115.700 0.098 0.000 2.365 77 S HA -0.165 4.305 4.470 0.000 0.000 0.225 77 S C 2.146 176.781 174.600 0.058 0.000 1.039 77 S CA 1.452 59.689 58.200 0.060 0.000 1.033 77 S CB -0.335 62.882 63.200 0.029 0.000 0.887 77 S HN 0.735 nan 8.310 nan 0.000 0.447 78 A N 0.734 123.593 122.820 0.065 0.000 2.235 78 A HA 0.138 4.458 4.320 0.000 0.000 0.208 78 A C 0.937 178.559 177.584 0.062 0.000 1.172 78 A CA 0.378 52.448 52.037 0.056 0.000 0.786 78 A CB -0.423 18.609 19.000 0.052 0.000 0.804 78 A HN 0.364 nan 8.150 nan 0.000 0.479 79 T N 2.744 117.348 114.554 0.083 0.000 2.752 79 T HA 0.287 4.637 4.350 0.000 0.000 0.295 79 T C -0.064 174.641 174.700 0.007 0.000 0.923 79 T CA -0.128 62.005 62.100 0.055 0.000 1.112 79 T CB 0.206 69.121 68.868 0.079 0.000 0.884 79 T HN 0.618 nan 8.240 nan 0.000 0.525 80 E N 3.429 123.618 120.200 -0.018 0.000 2.316 80 E HA 0.281 4.631 4.350 0.000 0.000 0.275 80 E C -0.160 176.391 176.600 -0.082 0.000 1.029 80 E CA -0.537 55.842 56.400 -0.035 0.000 0.871 80 E CB 0.626 30.311 29.700 -0.026 0.000 1.022 80 E HN 0.526 nan 8.360 nan 0.000 0.418 81 M N 4.203 123.763 119.600 -0.067 0.000 2.227 81 M HA 0.108 4.588 4.480 0.000 0.000 0.349 81 M C -0.977 175.283 176.300 -0.066 0.000 1.443 81 M CA -0.068 55.181 55.300 -0.085 0.000 1.110 81 M CB 0.328 32.901 32.600 -0.045 0.000 1.773 81 M HN 0.505 nan 8.290 nan 0.000 0.463 82 I N 6.981 127.494 120.570 -0.095 0.000 2.331 82 I HA 0.233 4.403 4.170 0.000 0.000 0.292 82 I C -0.360 175.817 176.117 0.099 0.000 0.998 82 I CA -0.358 60.958 61.300 0.026 0.000 1.267 82 I CB 0.650 38.724 38.000 0.124 0.000 1.386 82 I HN 0.697 nan 8.210 nan 0.000 0.476 83 L N 5.766 127.037 121.223 0.081 0.000 2.292 83 L HA 0.387 4.727 4.340 0.000 0.000 0.284 83 L C -0.092 176.836 176.870 0.097 0.000 1.065 83 L CA -0.163 54.720 54.840 0.072 0.000 0.806 83 L CB 0.948 43.028 42.059 0.035 0.000 1.175 83 L HN 0.491 nan 8.230 nan 0.000 0.431 84 D N 4.487 124.939 120.400 0.087 0.000 2.575 84 D HA 0.278 4.918 4.640 0.000 0.000 0.250 84 D C -2.001 174.294 176.300 -0.009 0.000 1.279 84 D CA -1.736 52.310 54.000 0.078 0.000 0.925 84 D CB 2.614 43.519 40.800 0.175 0.000 1.261 84 D HN 0.110 nan 8.370 nan 0.000 0.567 85 P HA -0.042 nan 4.420 nan 0.000 0.221 85 P C 1.729 178.966 177.300 -0.104 0.000 1.145 85 P CA 0.576 63.640 63.100 -0.060 0.000 0.795 85 P CB 0.366 32.044 31.700 -0.037 0.000 0.775 86 L N -1.496 119.687 121.223 -0.068 0.000 2.349 86 L HA -0.118 4.222 4.340 0.000 0.000 0.220 86 L C 1.963 178.637 176.870 -0.327 0.000 1.130 86 L CA 0.989 55.786 54.840 -0.072 0.000 0.791 86 L CB -0.655 41.448 42.059 0.072 0.000 0.918 86 L HN 0.024 nan 8.230 nan 0.000 0.444 87 L N -0.957 119.987 121.223 -0.465 0.000 2.607 87 L HA 0.095 4.435 4.340 0.000 0.000 0.228 87 L C 1.032 177.459 176.870 -0.737 0.000 1.123 87 L CA -0.221 54.097 54.840 -0.870 0.000 0.890 87 L CB -0.143 41.587 42.059 -0.547 0.000 1.103 87 L HN 0.156 nan 8.230 nan 0.000 0.468 88 R N 0.795 121.008 120.500 -0.478 0.000 2.784 88 R HA 0.024 4.364 4.340 0.000 0.000 0.266 88 R C 0.417 176.443 176.300 -0.458 0.000 1.044 88 R CA -0.323 55.535 56.100 -0.405 0.000 1.151 88 R CB 0.391 30.519 30.300 -0.286 0.000 1.037 88 R HN -0.095 nan 8.270 nan 0.000 0.478 89 E N 1.804 121.632 120.200 -0.620 0.000 2.418 89 E HA -0.087 4.263 4.350 0.000 0.000 0.261 89 E C -0.399 176.051 176.600 -0.251 0.000 1.070 89 E CA 0.038 56.241 56.400 -0.328 0.000 0.931 89 E CB 0.516 30.015 29.700 -0.335 0.000 0.954 89 E HN 0.317 nan 8.360 nan 0.000 0.439 90 R N 2.167 122.541 120.500 -0.210 0.000 2.494 90 R HA 0.049 4.389 4.340 0.000 0.000 0.291 90 R C -0.009 175.800 176.300 -0.818 0.000 0.953 90 R CA 0.675 56.520 56.100 -0.424 0.000 1.098 90 R CB -0.087 29.954 30.300 -0.432 0.000 0.911 90 R HN 0.591 nan 8.270 nan 0.000 0.407 91 G N 4.139 112.627 108.800 -0.520 0.000 2.343 91 G HA2 0.238 4.198 3.960 0.000 0.000 0.254 91 G HA3 0.238 4.198 3.960 0.000 0.000 0.254 91 G C -0.766 173.824 174.900 -0.517 0.000 1.277 91 G CA -0.467 44.379 45.100 -0.424 0.000 0.909 91 G HN 0.448 nan 8.290 nan 0.000 0.502 120 P HA 0.452 nan 4.420 nan 0.000 0.291 120 P C -0.040 177.282 177.300 0.037 0.000 1.480 120 P CA -0.274 62.847 63.100 0.036 0.000 1.145 120 P CB 1.974 33.693 31.700 0.031 0.000 1.044 121 G N 2.536 111.351 108.800 0.025 0.000 2.865 121 G HA2 0.444 4.404 3.960 0.000 0.000 0.292 121 G HA3 0.444 4.404 3.960 0.000 0.000 0.292 121 G C 0.526 175.432 174.900 0.011 0.000 0.800 121 G CA -0.309 44.800 45.100 0.015 0.000 1.838 121 G HN 0.595 nan 8.290 nan 0.000 0.535 122 G N 0.878 109.692 108.800 0.022 0.000 2.476 122 G HA2 0.459 4.419 3.960 0.000 0.000 0.286 122 G HA3 0.459 4.419 3.960 0.000 0.000 0.286 122 G C -0.160 174.723 174.900 -0.028 0.000 1.177 122 G CA -0.624 44.480 45.100 0.007 0.000 0.870 122 G HN 0.528 nan 8.290 nan 0.000 0.528 123 E N -0.099 120.052 120.200 -0.081 0.000 2.384 123 E HA 0.218 4.568 4.350 0.000 0.000 0.266 123 E C 1.099 177.667 176.600 -0.053 0.000 1.012 123 E CA -0.164 56.189 56.400 -0.079 0.000 0.901 123 E CB 0.452 30.077 29.700 -0.125 0.000 0.967 123 E HN 0.557 nan 8.360 nan 0.000 0.435 124 T N 1.361 115.896 114.554 -0.032 0.000 2.813 124 T HA 0.034 4.384 4.350 0.000 0.000 0.297 124 T C 1.300 175.983 174.700 -0.028 0.000 1.036 124 T CA -0.587 61.501 62.100 -0.020 0.000 1.044 124 T CB 0.872 69.731 68.868 -0.015 0.000 0.993 124 T HN 0.630 nan 8.240 nan 0.000 0.535 125 L N 0.489 121.699 121.223 -0.022 0.000 2.012 125 L HA -0.091 4.249 4.340 0.000 0.000 0.210 125 L C 2.805 179.651 176.870 -0.041 0.000 1.073 125 L CA 1.679 56.499 54.840 -0.033 0.000 0.748 125 L CB -0.445 41.596 42.059 -0.030 0.000 0.891 125 L HN 0.704 nan 8.230 nan 0.000 0.431 126 E N -0.230 119.952 120.200 -0.031 0.000 2.110 126 E HA -0.268 4.082 4.350 0.000 0.000 0.193 126 E C 2.172 178.753 176.600 -0.031 0.000 0.988 126 E CA 1.371 57.753 56.400 -0.031 0.000 0.804 126 E CB -0.192 29.495 29.700 -0.021 0.000 0.745 126 E HN 0.685 nan 8.360 nan 0.000 0.458 127 Q N 0.109 119.894 119.800 -0.026 0.000 2.084 127 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 127 Q C 2.368 178.365 176.000 -0.006 0.000 0.978 127 Q CA 1.225 57.016 55.803 -0.019 0.000 0.844 127 Q CB 0.017 28.741 28.738 -0.022 0.000 0.898 127 Q HN 0.104 nan 8.270 nan 0.000 0.426 128 V N 1.309 121.216 119.914 -0.012 0.000 2.295 128 V HA -0.281 3.839 4.120 0.000 0.000 0.246 128 V C 2.261 178.349 176.094 -0.010 0.000 1.049 128 V CA 1.855 64.168 62.300 0.022 0.000 1.024 128 V CB -0.533 31.280 31.823 -0.017 0.000 0.648 128 V HN 0.323 nan 8.190 nan 0.000 0.447 129 K N -0.277 120.079 120.400 -0.074 0.000 2.103 129 K HA -0.201 4.119 4.320 0.000 0.000 0.207 129 K C 2.190 178.737 176.600 -0.089 0.000 1.048 129 K CA 1.931 58.151 56.287 -0.112 0.000 0.930 129 K CB -0.280 32.151 32.500 -0.115 0.000 0.716 129 K HN 0.500 nan 8.250 nan 0.000 0.444 130 T N 0.857 115.379 114.554 -0.054 0.000 2.720 130 T HA -0.120 4.230 4.350 0.000 0.000 0.268 130 T C 1.782 176.484 174.700 0.003 0.000 1.037 130 T CA 1.249 63.322 62.100 -0.045 0.000 1.144 130 T CB -0.117 68.734 68.868 -0.029 0.000 0.864 130 T HN 0.337 nan 8.240 nan 0.000 0.444 131 R N -0.130 120.420 120.500 0.084 0.000 2.081 131 R HA -0.047 4.293 4.340 0.000 0.000 0.235 131 R C 2.212 178.679 176.300 0.279 0.000 1.131 131 R CA 1.334 57.537 56.100 0.172 0.000 0.960 131 R CB -0.554 29.892 30.300 0.244 0.000 0.856 131 R HN 0.355 nan 8.270 nan 0.000 0.436 132 F N 2.282 122.307 119.950 0.126 0.000 2.171 132 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 132 F C 1.843 177.648 175.800 0.009 0.000 1.090 132 F CA 1.464 59.525 58.000 0.101 0.000 1.293 132 F CB -0.020 38.834 39.000 -0.243 0.000 1.013 132 F HN -0.179 nan 8.300 nan 0.000 0.486 133 K N -0.369 119.879 120.400 -0.254 0.000 2.097 133 K HA -0.183 4.137 4.320 0.000 0.000 0.206 133 K C 2.126 178.548 176.600 -0.298 0.000 1.049 133 K CA 1.888 57.956 56.287 -0.364 0.000 0.933 133 K CB -0.285 32.056 32.500 -0.264 0.000 0.717 133 K HN 0.347 nan 8.250 nan 0.000 0.442 134 M N -0.178 119.326 119.600 -0.161 0.000 2.117 134 M HA -0.146 4.334 4.480 0.000 0.000 0.262 134 M C 2.118 178.316 176.300 -0.171 0.000 1.065 134 M CA 1.497 56.718 55.300 -0.132 0.000 1.114 134 M CB -0.347 32.226 32.600 -0.046 0.000 1.361 134 M HN 0.096 nan 8.290 nan 0.000 0.408 135 F N 1.056 120.857 119.950 -0.249 0.000 2.095 135 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 135 F C 1.915 177.422 175.800 -0.489 0.000 1.104 135 F CA 1.403 59.233 58.000 -0.284 0.000 1.232 135 F CB -0.288 38.644 39.000 -0.114 0.000 0.987 135 F HN -0.032 nan 8.300 nan 0.000 0.475 136 L N 1.071 121.828 121.223 -0.776 0.000 2.056 136 L HA -0.168 4.172 4.340 0.000 0.000 0.207 136 L C 2.516 178.644 176.870 -1.238 0.000 1.078 136 L CA 1.900 56.053 54.840 -1.146 0.000 0.749 136 L CB -1.177 40.219 42.059 -1.104 0.000 0.901 136 L HN 0.216 nan 8.230 nan 0.000 0.433 137 K N -1.469 118.466 120.400 -0.775 0.000 2.063 137 K HA -0.201 4.119 4.320 0.000 0.000 0.208 137 K C 2.362 178.716 176.600 -0.410 0.000 1.048 137 K CA 1.658 57.641 56.287 -0.506 0.000 0.928 137 K CB -0.211 32.118 32.500 -0.285 0.000 0.713 137 K HN 0.335 nan 8.250 nan 0.000 0.442 138 S N 0.605 116.038 115.700 -0.445 0.000 2.368 138 S HA -0.143 4.327 4.470 0.000 0.000 0.224 138 S C 1.960 176.272 174.600 -0.480 0.000 1.029 138 S CA 1.101 59.074 58.200 -0.378 0.000 0.988 138 S CB -0.323 62.673 63.200 -0.339 0.000 0.838 138 S HN 0.377 nan 8.310 nan 0.000 0.462 139 L N 1.043 121.777 121.223 -0.816 0.000 1.989 139 L HA -0.007 4.333 4.340 0.000 0.000 0.211 139 L C 1.995 178.667 176.870 -0.331 0.000 1.071 139 L CA 2.060 56.406 54.840 -0.823 0.000 0.749 139 L CB -1.093 40.270 42.059 -1.160 0.000 0.890 139 L HN 0.305 nan 8.230 nan 0.000 0.431 140 F N -0.150 119.586 119.950 -0.356 0.000 2.095 140 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 140 F C 2.772 178.510 175.800 -0.103 0.000 1.104 140 F CA 1.589 59.488 58.000 -0.169 0.000 1.232 140 F CB -1.475 37.457 39.000 -0.112 0.000 0.987 140 F HN 0.285 nan 8.300 nan 0.000 0.475 141 Q N 0.670 120.506 119.800 0.060 0.000 2.084 141 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 141 Q C 2.424 178.456 176.000 0.053 0.000 0.978 141 Q CA 1.775 57.607 55.803 0.048 0.000 0.844 141 Q CB -0.367 28.359 28.738 -0.019 0.000 0.898 141 Q HN 0.340 nan 8.270 nan 0.000 0.426 142 R N -1.034 119.448 120.500 -0.030 0.000 2.073 142 R HA -0.101 4.239 4.340 0.000 0.000 0.234 142 R C 1.895 178.199 176.300 0.008 0.000 1.134 142 R CA 1.672 57.763 56.100 -0.014 0.000 0.952 142 R CB -0.103 30.183 30.300 -0.023 0.000 0.850 142 R HN 0.310 nan 8.270 nan 0.000 0.433 143 M N -0.397 119.188 119.600 -0.025 0.000 2.175 143 M HA -0.112 4.368 4.480 0.000 0.000 0.264 143 M C 2.034 178.382 176.300 0.079 0.000 1.063 143 M CA 1.213 56.502 55.300 -0.018 0.000 1.119 143 M CB -0.879 31.463 32.600 -0.430 0.000 1.377 143 M HN 0.139 nan 8.290 nan 0.000 0.415 144 F N 1.567 121.497 119.950 -0.033 0.000 2.146 144 F HA -0.141 4.386 4.527 0.000 0.000 0.298 144 F C 2.258 178.046 175.800 -0.020 0.000 1.096 144 F CA 1.586 59.582 58.000 -0.007 0.000 1.275 144 F CB -0.123 38.876 39.000 -0.002 0.000 1.008 144 F HN 0.222 nan 8.300 nan 0.000 0.480 145 E N -0.325 119.923 120.200 0.081 0.000 2.110 145 E HA -0.267 4.083 4.350 0.000 0.000 0.193 145 E C 2.098 178.616 176.600 -0.137 0.000 0.988 145 E CA 1.469 57.858 56.400 -0.018 0.000 0.804 145 E CB -0.203 29.510 29.700 0.021 0.000 0.745 145 E HN 0.562 nan 8.360 nan 0.000 0.458 146 E N -0.281 119.806 120.200 -0.187 0.000 2.086 146 E HA -0.125 4.225 4.350 0.000 0.000 0.190 146 E C 1.538 177.852 176.600 -0.477 0.000 0.975 146 E CA 0.763 56.941 56.400 -0.370 0.000 0.813 146 E CB 0.260 29.646 29.700 -0.523 0.000 0.768 146 E HN 0.342 nan 8.360 nan 0.000 0.457 147 H N -0.920 118.068 119.070 -0.137 0.000 2.874 147 H HA 0.229 4.785 4.556 -0.000 0.000 0.264 147 H C 0.929 176.126 175.328 -0.217 0.000 1.007 147 H CA 0.383 56.353 56.048 -0.131 0.000 1.207 147 H CB 0.435 30.150 29.762 -0.078 0.000 1.487 147 H HN 0.108 nan 8.280 nan 0.000 0.505 161 P HA 0.131 nan 4.420 nan 0.000 0.269 161 P C -0.612 176.686 177.300 -0.003 0.000 1.215 161 P CA -0.394 62.694 63.100 -0.020 0.000 0.780 161 P CB 0.576 32.258 31.700 -0.030 0.000 0.898 162 V N 3.304 123.221 119.914 0.005 0.000 2.421 162 V HA 0.074 4.194 4.120 0.000 0.000 0.271 162 V C 0.763 176.874 176.094 0.029 0.000 1.031 162 V CA 0.194 62.502 62.300 0.012 0.000 1.032 162 V CB -0.503 31.326 31.823 0.010 0.000 1.009 162 V HN 0.352 nan 8.190 nan 0.000 0.477 163 I N 4.663 125.250 120.570 0.029 0.000 2.388 163 I HA 0.414 4.584 4.170 0.000 0.000 0.281 163 I C 0.893 177.026 176.117 0.026 0.000 1.046 163 I CA -0.142 61.186 61.300 0.046 0.000 1.187 163 I CB 1.410 39.443 38.000 0.054 0.000 1.351 163 I HN 0.643 nan 8.210 nan 0.000 0.472 164 A N 4.293 127.127 122.820 0.023 0.000 2.387 164 A HA 0.494 4.814 4.320 0.000 0.000 0.234 164 A C 1.498 179.084 177.584 0.003 0.000 1.253 164 A CA 0.275 52.318 52.037 0.010 0.000 0.894 164 A CB -0.084 18.921 19.000 0.008 0.000 0.963 164 A HN 0.961 nan 8.150 nan 0.000 0.508 165 G N -0.475 108.322 108.800 -0.005 0.000 2.221 165 G HA2 -0.211 3.749 3.960 0.000 0.000 0.265 165 G HA3 -0.211 3.749 3.960 0.000 0.000 0.265 165 G C -0.080 174.818 174.900 -0.003 0.000 1.041 165 G CA 0.702 45.786 45.100 -0.026 0.000 0.807 165 G HN 0.489 nan 8.290 nan 0.000 0.502 166 L N -1.631 119.587 121.223 -0.008 0.000 2.301 166 L HA 0.738 5.078 4.340 0.000 0.000 0.264 166 L C 1.831 178.655 176.870 -0.077 0.000 1.016 166 L CA -0.721 54.106 54.840 -0.023 0.000 0.821 166 L CB 1.393 43.434 42.059 -0.031 0.000 1.346 166 L HN 0.111 nan 8.230 nan 0.000 0.429 167 A N 0.300 122.942 122.820 -0.298 0.000 2.019 167 A HA -0.177 4.143 4.320 0.000 0.000 0.219 167 A C 1.320 178.875 177.584 -0.048 0.000 1.164 167 A CA 1.847 53.609 52.037 -0.457 0.000 0.644 167 A CB -0.553 17.882 19.000 -0.942 0.000 0.805 167 A HN 0.888 nan 8.150 nan 0.000 0.449 168 D N -0.244 120.142 120.400 -0.022 0.000 2.325 168 D HA 0.042 4.682 4.640 0.000 0.000 0.225 168 D C -0.805 175.570 176.300 0.126 0.000 1.096 168 D CA -0.395 53.645 54.000 0.065 0.000 0.844 168 D CB -0.621 40.182 40.800 0.005 0.000 0.925 168 D HN 0.148 nan 8.370 nan 0.000 0.513 169 D N 1.038 121.541 120.400 0.172 0.000 2.586 169 D HA 0.247 4.887 4.640 0.000 0.000 0.234 169 D C 1.819 178.234 176.300 0.192 0.000 1.132 169 D CA 1.760 55.878 54.000 0.196 0.000 0.860 169 D CB 0.511 41.476 40.800 0.275 0.000 1.159 169 D HN 0.366 nan 8.370 nan 0.000 0.490 170 G N 2.176 111.031 108.800 0.092 0.000 2.189 170 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 170 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 170 G C 0.748 175.653 174.900 0.009 0.000 0.975 170 G CA 0.663 45.781 45.100 0.029 0.000 0.644 170 G HN 0.822 nan 8.290 nan 0.000 0.537 171 A N -0.827 122.022 122.820 0.048 0.000 2.564 171 A HA 0.624 4.944 4.320 0.000 0.000 0.279 171 A C 1.614 179.225 177.584 0.045 0.000 1.232 171 A CA 1.137 53.197 52.037 0.038 0.000 0.950 171 A CB 0.147 19.209 19.000 0.102 0.000 1.138 171 A HN 0.357 nan 8.150 nan 0.000 0.526 172 Q N 0.321 120.138 119.800 0.028 0.000 2.050 172 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 172 Q C 0.453 176.457 176.000 0.007 0.000 0.980 172 Q CA 1.726 57.537 55.803 0.014 0.000 0.840 172 Q CB -0.129 28.614 28.738 0.009 0.000 0.898 172 Q HN 0.533 nan 8.270 nan 0.000 0.424 173 N N -0.595 118.108 118.700 0.006 0.000 2.610 173 N HA 0.207 4.947 4.740 0.000 0.000 0.309 173 N C -1.755 173.759 175.510 0.006 0.000 1.536 173 N CA -0.012 53.041 53.050 0.004 0.000 0.954 173 N CB 1.375 39.863 38.487 0.002 0.000 1.310 173 N HN -0.129 nan 8.380 nan 0.000 0.502 174 V N 2.044 121.966 119.914 0.012 0.000 2.289 174 V HA 0.292 4.412 4.120 0.000 0.000 0.272 174 V C -1.406 174.708 176.094 0.033 0.000 1.026 174 V CA -1.067 61.241 62.300 0.013 0.000 0.807 174 V CB 1.609 33.424 31.823 -0.013 0.000 1.044 174 V HN 0.161 nan 8.190 nan 0.000 0.443 175 P HA -0.022 nan 4.420 nan 0.000 0.219 175 P C 0.530 177.828 177.300 -0.002 0.000 1.150 175 P CA 0.787 63.904 63.100 0.029 0.000 0.814 175 P CB 0.437 32.155 31.700 0.030 0.000 0.787 176 V N 1.302 121.195 119.914 -0.034 0.000 2.432 176 V HA 0.205 4.325 4.120 0.000 0.000 0.271 176 V C -0.122 176.018 176.094 0.078 0.000 1.046 176 V CA -0.162 62.053 62.300 -0.141 0.000 0.945 176 V CB -0.120 31.532 31.823 -0.286 0.000 0.992 176 V HN 0.221 nan 8.190 nan 0.000 0.471 177 H N 3.170 122.234 119.070 -0.010 0.000 3.149 177 H HA 0.643 5.199 4.556 0.000 0.000 0.334 177 H C -0.393 175.106 175.328 0.284 0.000 1.000 177 H CA -0.380 55.776 56.048 0.180 0.000 1.415 177 H CB 1.204 31.026 29.762 0.101 0.000 1.819 177 H HN 0.826 nan 8.280 nan 0.000 0.486 178 A N 4.293 127.511 122.820 0.664 0.000 2.312 178 A HA 0.506 4.826 4.320 0.000 0.000 0.326 178 A C -1.247 176.657 177.584 0.534 0.000 1.172 178 A CA -0.664 51.698 52.037 0.542 0.000 0.821 178 A CB 0.948 20.294 19.000 0.578 0.000 1.166 178 A HN 0.531 nan 8.150 nan 0.000 0.493 179 L N 2.834 124.169 121.223 0.187 0.000 2.295 179 L HA 0.729 5.069 4.340 0.000 0.000 0.285 179 L C -0.278 176.675 176.870 0.139 0.000 1.035 179 L CA -0.302 54.485 54.840 -0.089 0.000 0.806 179 L CB 1.268 42.861 42.059 -0.777 0.000 1.214 179 L HN 0.790 nan 8.230 nan 0.000 0.426 180 M N 6.015 125.730 119.600 0.191 0.000 2.253 180 M HA 0.629 5.109 4.480 0.000 0.000 0.314 180 M C -1.912 174.442 176.300 0.089 0.000 1.019 180 M CA -0.588 54.847 55.300 0.225 0.000 0.932 180 M CB 1.650 34.434 32.600 0.308 0.000 1.606 180 M HN 0.401 nan 8.290 nan 0.000 0.430 181 V N 3.978 123.912 119.914 0.033 0.000 2.444 181 V HA 0.702 4.822 4.120 0.000 0.000 0.294 181 V C -0.430 175.630 176.094 -0.058 0.000 1.022 181 V CA -0.185 62.105 62.300 -0.018 0.000 0.850 181 V CB 1.411 33.209 31.823 -0.042 0.000 0.992 181 V HN 1.023 nan 8.190 nan 0.000 0.426 182 S N 3.007 118.664 115.700 -0.071 0.000 3.341 182 S HA 0.622 5.092 4.470 0.000 0.000 0.326 182 S C -1.327 173.171 174.600 -0.170 0.000 1.178 182 S CA -0.581 57.564 58.200 -0.091 0.000 1.002 182 S CB 1.556 64.761 63.200 0.009 0.000 1.385 182 S HN 0.785 nan 8.310 nan 0.000 0.710 183 H N -0.727 118.417 119.070 0.123 0.000 2.731 183 H HA 0.364 4.920 4.556 0.000 0.000 0.368 183 H C 1.211 176.614 175.328 0.125 0.000 1.168 183 H CA -0.174 55.974 56.048 0.167 0.000 1.181 183 H CB 1.419 31.309 29.762 0.212 0.000 1.743 183 H HN 0.797 nan 8.280 nan 0.000 0.547 184 G N 0.628 109.536 108.800 0.180 0.000 2.459 184 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 184 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 184 G C 1.568 176.559 174.900 0.152 0.000 1.183 184 G CA 1.142 46.312 45.100 0.117 0.000 0.776 184 G HN 0.636 nan 8.290 nan 0.000 0.552 185 A N 0.068 123.019 122.820 0.219 0.000 1.897 185 A HA 0.162 4.482 4.320 0.000 0.000 0.215 185 A C 2.187 179.841 177.584 0.118 0.000 1.181 185 A CA 1.456 53.603 52.037 0.184 0.000 0.620 185 A CB -0.526 18.651 19.000 0.295 0.000 0.821 185 A HN 0.386 nan 8.150 nan 0.000 0.443 186 F N 0.681 120.648 119.950 0.028 0.000 2.095 186 F HA -0.183 4.344 4.527 0.000 0.000 0.298 186 F C 1.954 177.696 175.800 -0.097 0.000 1.104 186 F CA 1.919 59.897 58.000 -0.037 0.000 1.232 186 F CB -0.182 38.811 39.000 -0.012 0.000 0.987 186 F HN 0.179 nan 8.300 nan 0.000 0.475 187 I N -0.139 120.486 120.570 0.091 0.000 2.226 187 I HA -0.282 3.888 4.170 0.000 0.000 0.245 187 I C 2.648 178.688 176.117 -0.129 0.000 1.100 187 I CA 1.346 62.624 61.300 -0.037 0.000 1.374 187 I CB -0.489 37.559 38.000 0.079 0.000 1.057 187 I HN 0.080 nan 8.210 nan 0.000 0.413 188 R N 1.184 121.654 120.500 -0.051 0.000 2.083 188 R HA -0.178 4.162 4.340 0.000 0.000 0.237 188 R C 2.303 178.541 176.300 -0.103 0.000 1.137 188 R CA 1.727 57.810 56.100 -0.028 0.000 0.951 188 R CB -0.229 30.079 30.300 0.013 0.000 0.851 188 R HN 0.285 nan 8.270 nan 0.000 0.434 189 I N 0.085 120.541 120.570 -0.192 0.000 2.315 189 I HA -0.240 3.930 4.170 0.000 0.000 0.248 189 I C 2.218 178.130 176.117 -0.342 0.000 1.117 189 I CA 1.136 62.294 61.300 -0.237 0.000 1.404 189 I CB -0.116 37.737 38.000 -0.245 0.000 1.071 189 I HN 0.156 nan 8.210 nan 0.000 0.419 190 S N 0.266 115.569 115.700 -0.663 0.000 2.356 190 S HA -0.135 4.335 4.470 0.000 0.000 0.223 190 S C 2.138 176.411 174.600 -0.544 0.000 1.032 190 S CA 1.163 58.707 58.200 -1.093 0.000 1.005 190 S CB -0.311 61.762 63.200 -1.877 0.000 0.867 190 S HN 0.209 nan 8.310 nan 0.000 0.449 191 V N 1.913 121.646 119.914 -0.301 0.000 2.332 191 V HA -0.195 3.925 4.120 0.000 0.000 0.248 191 V C 2.515 178.651 176.094 0.069 0.000 1.055 191 V CA 2.025 64.291 62.300 -0.057 0.000 1.038 191 V CB -0.585 31.312 31.823 0.123 0.000 0.651 191 V HN 0.387 nan 8.190 nan 0.000 0.450 192 R N -0.708 119.845 120.500 0.088 0.000 2.092 192 R HA -0.220 4.120 4.340 0.000 0.000 0.231 192 R C 2.384 178.750 176.300 0.111 0.000 1.119 192 R CA 1.967 58.166 56.100 0.164 0.000 0.970 192 R CB -0.434 29.848 30.300 -0.030 0.000 0.864 192 R HN 0.729 nan 8.270 nan 0.000 0.440 193 H N 0.434 119.496 119.070 -0.013 0.000 2.319 193 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 193 H C 1.835 177.216 175.328 0.088 0.000 1.092 193 H CA 2.319 58.397 56.048 0.049 0.000 1.302 193 H CB -0.281 29.549 29.762 0.113 0.000 1.373 193 H HN 0.180 nan 8.280 nan 0.000 0.497 194 L N -0.690 120.501 121.223 -0.053 0.000 2.012 194 L HA -0.178 4.162 4.340 0.000 0.000 0.210 194 L C 2.542 179.362 176.870 -0.085 0.000 1.073 194 L CA 1.347 56.100 54.840 -0.145 0.000 0.748 194 L CB -0.424 41.399 42.059 -0.393 0.000 0.891 194 L HN 0.233 nan 8.230 nan 0.000 0.431 195 V N -0.845 119.088 119.914 0.032 0.000 2.535 195 V HA -0.175 3.945 4.120 0.000 0.000 0.246 195 V C 2.269 178.413 176.094 0.084 0.000 1.045 195 V CA 1.654 64.016 62.300 0.105 0.000 1.058 195 V CB 0.038 31.966 31.823 0.176 0.000 0.689 195 V HN 0.451 nan 8.190 nan 0.000 0.461 196 E N -0.245 120.014 120.200 0.098 0.000 2.094 196 E HA -0.126 4.224 4.350 0.000 0.000 0.193 196 E C 1.731 178.339 176.600 0.014 0.000 0.950 196 E CA 0.691 57.146 56.400 0.092 0.000 0.842 196 E CB 0.103 29.887 29.700 0.139 0.000 0.816 196 E HN 0.476 nan 8.360 nan 0.000 0.465 197 D N 0.586 120.958 120.400 -0.046 0.000 2.219 197 D HA -0.017 4.623 4.640 0.000 0.000 0.205 197 D C 0.673 176.914 176.300 -0.098 0.000 0.970 197 D CA 0.750 54.712 54.000 -0.063 0.000 0.851 197 D CB 0.203 40.988 40.800 -0.025 0.000 0.943 197 D HN 0.187 nan 8.370 nan 0.000 0.488 198 L N 0.288 121.417 121.223 -0.158 0.000 2.358 198 L HA 0.289 4.629 4.340 0.000 0.000 0.268 198 L C 0.429 177.279 176.870 -0.034 0.000 1.032 198 L CA -1.190 53.596 54.840 -0.090 0.000 0.805 198 L CB 0.820 42.814 42.059 -0.108 0.000 1.253 198 L HN -0.240 nan 8.230 nan 0.000 0.452 199 Q N 1.093 120.887 119.800 -0.010 0.000 2.271 199 Q HA 0.207 4.547 4.340 0.000 0.000 0.273 199 Q C -1.035 174.959 176.000 -0.010 0.000 1.051 199 Q CA 0.323 56.123 55.803 -0.004 0.000 0.901 199 Q CB 0.766 29.505 28.738 0.001 0.000 1.174 199 Q HN 0.580 nan 8.270 nan 0.000 0.385 200 C N 4.814 124.109 119.300 -0.007 0.000 2.985 200 C HA 0.672 5.132 4.460 0.000 0.000 0.332 200 C C -0.927 174.059 174.990 -0.006 0.000 1.164 200 C CA -0.774 58.242 59.018 -0.003 0.000 1.347 200 C CB 0.505 28.260 27.740 0.025 0.000 1.764 200 C HN 0.975 nan 8.230 nan 0.000 0.489 201 C N 4.951 124.239 119.300 -0.020 0.000 2.358 201 C HA 0.749 5.209 4.460 0.000 0.000 0.342 201 C C -0.316 174.646 174.990 -0.048 0.000 1.234 201 C CA -0.557 58.440 59.018 -0.034 0.000 1.969 201 C CB 0.175 27.888 27.740 -0.046 0.000 2.346 201 C HN 0.801 nan 8.230 nan 0.000 0.525 202 L N 4.429 125.619 121.223 -0.054 0.000 2.362 202 L HA 0.551 4.891 4.340 0.000 0.000 0.271 202 L C -1.986 174.841 176.870 -0.071 0.000 1.002 202 L CA -1.378 53.414 54.840 -0.080 0.000 0.818 202 L CB 2.055 44.066 42.059 -0.080 0.000 1.298 202 L HN 0.492 nan 8.230 nan 0.000 0.420 203 P HA 0.227 nan 4.420 nan 0.000 0.276 203 P C -0.706 176.569 177.300 -0.042 0.000 1.261 203 P CA -0.534 62.533 63.100 -0.054 0.000 0.800 203 P CB 0.771 32.442 31.700 -0.049 0.000 1.066 204 A N 0.029 122.831 122.820 -0.030 0.000 2.540 204 A HA 0.395 4.715 4.320 0.000 0.000 0.239 204 A C 1.433 179.002 177.584 -0.024 0.000 1.061 204 A CA 0.807 52.829 52.037 -0.025 0.000 0.758 204 A CB -1.505 17.484 19.000 -0.018 0.000 0.991 204 A HN 0.976 nan 8.150 nan 0.000 0.502 205 G N 0.324 109.109 108.800 -0.025 0.000 2.176 205 G HA2 -0.135 3.825 3.960 0.000 0.000 0.253 205 G HA3 -0.135 3.825 3.960 0.000 0.000 0.253 205 G C 0.081 174.964 174.900 -0.028 0.000 0.979 205 G CA 0.352 45.439 45.100 -0.023 0.000 0.641 205 G HN 1.545 nan 8.290 nan 0.000 0.530 206 L N 2.376 123.576 121.223 -0.039 0.000 2.282 206 L HA 0.506 4.846 4.340 0.000 0.000 0.287 206 L C 0.577 177.404 176.870 -0.071 0.000 1.075 206 L CA -0.997 53.812 54.840 -0.052 0.000 0.839 206 L CB 0.159 42.179 42.059 -0.065 0.000 1.219 206 L HN 0.112 nan 8.230 nan 0.000 0.434 207 K N 4.808 125.170 120.400 -0.064 0.000 2.237 207 K HA 0.154 4.474 4.320 0.000 0.000 0.270 207 K C 1.025 177.553 176.600 -0.120 0.000 1.015 207 K CA -0.634 55.609 56.287 -0.072 0.000 0.949 207 K CB 1.038 33.511 32.500 -0.044 0.000 0.976 207 K HN 0.535 nan 8.250 nan 0.000 0.472 208 M N 2.055 121.566 119.600 -0.148 0.000 2.213 208 M HA -0.163 4.317 4.480 0.000 0.000 0.263 208 M C 1.567 177.751 176.300 -0.193 0.000 1.062 208 M CA 1.539 56.670 55.300 -0.282 0.000 1.105 208 M CB -1.207 31.253 32.600 -0.233 0.000 1.385 208 M HN 0.590 nan 8.290 nan 0.000 0.417 209 N N 0.507 119.176 118.700 -0.052 0.000 2.166 209 N HA -0.237 4.503 4.740 0.000 0.000 0.186 209 N C 1.636 177.155 175.510 0.014 0.000 1.019 209 N CA 1.588 54.650 53.050 0.021 0.000 0.856 209 N CB -0.852 37.651 38.487 0.026 0.000 0.993 209 N HN 0.338 nan 8.380 nan 0.000 0.426 210 Q N 0.856 120.641 119.800 -0.025 0.000 2.079 210 Q HA 0.067 4.407 4.340 0.000 0.000 0.200 210 Q C 1.981 177.969 176.000 -0.020 0.000 0.974 210 Q CA 1.082 56.878 55.803 -0.012 0.000 0.840 210 Q CB -0.408 28.319 28.738 -0.018 0.000 0.898 210 Q HN 0.232 nan 8.270 nan 0.000 0.430 211 V N 0.155 119.997 119.914 -0.120 0.000 2.332 211 V HA -0.202 3.918 4.120 0.000 0.000 0.248 211 V C 1.465 177.553 176.094 -0.011 0.000 1.055 211 V CA 1.657 63.851 62.300 -0.177 0.000 1.038 211 V CB -0.574 30.961 31.823 -0.480 0.000 0.651 211 V HN 0.310 nan 8.190 nan 0.000 0.450 212 F N 0.552 120.521 119.950 0.033 0.000 2.727 212 F HA 0.258 4.785 4.527 -0.000 0.000 0.302 212 F C 1.535 177.348 175.800 0.022 0.000 1.097 212 F CA -0.623 57.392 58.000 0.026 0.000 1.330 212 F CB -0.959 38.053 39.000 0.020 0.000 1.084 212 F HN 0.162 nan 8.300 nan 0.000 0.578 213 S N 1.378 117.189 115.700 0.185 0.000 2.584 213 S HA 0.333 4.803 4.470 0.000 0.000 0.270 213 S C -2.614 172.043 174.600 0.095 0.000 1.346 213 S CA -1.203 57.065 58.200 0.113 0.000 1.018 213 S CB 0.752 63.995 63.200 0.073 0.000 0.899 213 S HN -0.106 nan 8.310 nan 0.000 0.542 214 P HA 0.235 nan 4.420 nan 0.000 0.275 214 P C -0.404 176.926 177.300 0.049 0.000 1.227 214 P CA -0.788 62.345 63.100 0.055 0.000 0.781 214 P CB 0.282 32.006 31.700 0.039 0.000 0.906 215 C N 5.769 125.097 119.300 0.048 0.000 2.514 215 C HA 0.397 4.857 4.460 0.000 0.000 0.392 215 C C -1.812 173.187 174.990 0.016 0.000 1.294 215 C CA -1.588 57.455 59.018 0.042 0.000 1.957 215 C CB -0.690 27.078 27.740 0.047 0.000 2.541 215 C HN 0.508 nan 8.230 nan 0.000 0.569 216 P HA 0.156 nan 4.420 nan 0.000 0.274 216 P C -0.860 176.429 177.300 -0.019 0.000 1.246 216 P CA -0.141 62.955 63.100 -0.006 0.000 0.795 216 P CB 0.427 32.119 31.700 -0.014 0.000 1.006 217 N N 0.410 119.090 118.700 -0.033 0.000 2.411 217 N HA 0.084 4.824 4.740 0.000 0.000 0.261 217 N C 0.639 176.160 175.510 0.018 0.000 1.248 217 N CA 1.405 54.427 53.050 -0.047 0.000 0.885 217 N CB -0.453 38.022 38.487 -0.020 0.000 1.062 217 N HN 0.656 nan 8.380 nan 0.000 0.471 218 T N -1.956 112.608 114.554 0.017 0.000 5.221 218 T HA -0.218 4.132 4.350 0.000 0.000 0.299 218 T C 0.594 175.409 174.700 0.191 0.000 1.489 218 T CA 0.515 62.677 62.100 0.103 0.000 2.593 218 T CB -2.330 66.648 68.868 0.184 0.000 1.859 218 T HN 0.691 nan 8.240 nan 0.000 0.982 219 G N 0.436 109.312 108.800 0.127 0.000 2.414 219 G HA2 0.493 4.453 3.960 0.000 0.000 0.236 219 G HA3 0.493 4.453 3.960 0.000 0.000 0.236 219 G C -0.018 174.986 174.900 0.173 0.000 1.293 219 G CA -0.410 44.781 45.100 0.152 0.000 0.869 219 G HN 0.845 nan 8.290 nan 0.000 0.556 220 I N 1.044 121.759 120.570 0.242 0.000 2.436 220 I HA 0.326 4.496 4.170 0.000 0.000 0.289 220 I C -0.056 176.324 176.117 0.438 0.000 1.010 220 I CA -0.448 61.044 61.300 0.320 0.000 1.098 220 I CB 2.198 40.420 38.000 0.370 0.000 1.266 220 I HN 0.354 nan 8.210 nan 0.000 0.434 221 S N 5.287 121.152 115.700 0.275 0.000 2.638 221 S HA 0.726 5.196 4.470 0.000 0.000 0.302 221 S C -0.700 173.772 174.600 -0.214 0.000 1.096 221 S CA -0.837 57.396 58.200 0.055 0.000 0.953 221 S CB 2.614 65.901 63.200 0.145 0.000 1.107 221 S HN 0.604 nan 8.310 nan 0.000 0.503 222 R N 0.735 120.816 120.500 -0.699 0.000 2.604 222 R HA 0.617 4.957 4.340 0.000 0.000 0.281 222 R C -2.141 173.794 176.300 -0.607 0.000 1.020 222 R CA -0.396 55.377 56.100 -0.545 0.000 0.899 222 R CB 0.916 30.704 30.300 -0.853 0.000 1.205 222 R HN 0.588 nan 8.270 nan 0.000 0.450 223 F N 3.898 123.744 119.950 -0.174 0.000 2.577 223 F HA 0.560 5.087 4.527 0.000 0.000 0.318 223 F C -0.215 175.412 175.800 -0.289 0.000 1.065 223 F CA -1.047 56.790 58.000 -0.272 0.000 0.929 223 F CB 1.878 40.668 39.000 -0.349 0.000 1.237 223 F HN 0.153 nan 8.300 nan 0.000 0.468 224 I N 2.767 123.197 120.570 -0.234 0.000 2.378 224 I HA 0.352 4.522 4.170 0.000 0.000 0.291 224 I C -0.836 175.028 176.117 -0.423 0.000 0.992 224 I CA -0.960 60.194 61.300 -0.245 0.000 1.154 224 I CB 0.981 38.874 38.000 -0.179 0.000 1.315 224 I HN 0.381 nan 8.210 nan 0.000 0.448 225 F N 3.193 122.867 119.950 -0.460 0.000 2.469 225 F HA 0.488 5.015 4.527 -0.000 0.000 0.332 225 F C 0.618 176.147 175.800 -0.451 0.000 1.103 225 F CA -0.509 57.175 58.000 -0.527 0.000 0.979 225 F CB 2.083 40.521 39.000 -0.936 0.000 1.137 225 F HN 0.255 nan 8.300 nan 0.000 0.463 226 T N 4.986 119.470 114.554 -0.117 0.000 2.786 226 T HA 0.627 4.977 4.350 0.000 0.000 0.283 226 T C -0.549 174.072 174.700 -0.131 0.000 0.992 226 T CA -0.472 61.567 62.100 -0.102 0.000 0.954 226 T CB 0.635 69.478 68.868 -0.041 0.000 0.934 226 T HN 0.499 nan 8.240 nan 0.000 0.440 227 I N 0.736 121.193 120.570 -0.189 0.000 2.569 227 I HA 0.756 4.926 4.170 0.000 0.000 0.296 227 I C -1.137 174.811 176.117 -0.283 0.000 1.028 227 I CA -1.040 60.120 61.300 -0.233 0.000 1.082 227 I CB 1.848 39.639 38.000 -0.349 0.000 1.264 227 I HN 0.533 nan 8.210 nan 0.000 0.429 228 H N 2.759 121.759 119.070 -0.117 0.000 2.637 228 H HA 0.531 5.087 4.556 0.000 0.000 0.363 228 H C -0.859 174.336 175.328 -0.221 0.000 1.131 228 H CA -0.813 55.178 56.048 -0.096 0.000 1.183 228 H CB 1.794 31.527 29.762 -0.048 0.000 1.637 228 H HN 0.555 nan 8.280 nan 0.000 0.531 229 R N 1.830 122.226 120.500 -0.172 0.000 2.291 229 R HA 0.108 4.448 4.340 0.000 0.000 0.333 229 R C -0.752 175.510 176.300 -0.062 0.000 1.082 229 R CA 0.029 55.989 56.100 -0.235 0.000 0.948 229 R CB -0.095 30.037 30.300 -0.280 0.000 1.009 229 R HN 0.649 nan 8.270 nan 0.000 0.460 230 E N 3.937 124.103 120.200 -0.057 0.000 2.103 230 E HA 0.089 4.439 4.350 0.000 0.000 0.254 230 E C -0.701 175.882 176.600 -0.028 0.000 0.940 230 E CA -0.246 56.138 56.400 -0.028 0.000 0.771 230 E CB 0.450 30.137 29.700 -0.023 0.000 1.153 230 E HN 0.541 nan 8.360 nan 0.000 0.428 231 E N 2.228 122.416 120.200 -0.020 0.000 2.246 231 E HA -0.301 4.049 4.350 0.000 0.000 0.211 231 E C 0.099 176.688 176.600 -0.019 0.000 1.278 231 E CA 1.043 57.434 56.400 -0.014 0.000 0.694 231 E CB -2.575 27.118 29.700 -0.012 0.000 1.166 231 E HN 0.834 nan 8.360 nan 0.000 0.370 232 S N -3.888 111.798 115.700 -0.024 0.000 3.127 232 S HA -0.260 4.210 4.470 0.000 0.000 0.281 232 S C 0.227 174.800 174.600 -0.044 0.000 1.293 232 S CA 1.242 59.425 58.200 -0.028 0.000 1.156 232 S CB -1.637 61.555 63.200 -0.013 0.000 1.389 232 S HN 0.541 nan 8.310 nan 0.000 0.672 233 V N 1.638 121.520 119.914 -0.053 0.000 2.680 233 V HA 0.600 4.720 4.120 0.000 0.000 0.309 233 V C 0.364 176.405 176.094 -0.089 0.000 1.052 233 V CA -0.890 61.376 62.300 -0.056 0.000 0.908 233 V CB 1.826 33.632 31.823 -0.029 0.000 1.001 233 V HN 0.457 nan 8.190 nan 0.000 0.431 234 L N 5.510 126.675 121.223 -0.097 0.000 2.281 234 L HA 0.528 4.868 4.340 0.000 0.000 0.285 234 L C 0.090 176.947 176.870 -0.020 0.000 1.074 234 L CA -0.253 54.507 54.840 -0.133 0.000 0.817 234 L CB 0.539 42.508 42.059 -0.150 0.000 1.168 234 L HN 0.495 nan 8.230 nan 0.000 0.434 235 R N 2.882 123.356 120.500 -0.043 0.000 2.562 235 R HA 0.531 4.871 4.340 0.000 0.000 0.298 235 R C -0.570 175.703 176.300 -0.045 0.000 0.961 235 R CA -0.839 55.268 56.100 0.012 0.000 0.881 235 R CB 2.028 32.340 30.300 0.020 0.000 1.159 235 R HN 0.616 nan 8.270 nan 0.000 0.450 236 A N 1.733 124.538 122.820 -0.025 0.000 2.410 236 A HA 0.153 4.473 4.320 0.000 0.000 0.292 236 A C 1.214 178.817 177.584 0.032 0.000 1.232 236 A CA -0.124 51.876 52.037 -0.063 0.000 0.893 236 A CB -0.160 18.883 19.000 0.071 0.000 1.131 236 A HN 0.781 nan 8.150 nan 0.000 0.530 237 T N -0.129 114.462 114.554 0.062 0.000 3.100 237 T HA 0.212 4.562 4.350 0.000 0.000 0.253 237 T C 0.654 175.376 174.700 0.037 0.000 1.118 237 T CA 0.253 62.394 62.100 0.069 0.000 1.058 237 T CB -0.092 68.849 68.868 0.122 0.000 0.953 237 T HN 0.661 nan 8.240 nan 0.000 0.515 238 R N 0.249 120.758 120.500 0.015 0.000 2.536 238 R HA 0.568 4.908 4.340 0.000 0.000 0.269 238 R C -2.180 174.073 176.300 -0.079 0.000 1.113 238 R CA -0.711 55.374 56.100 -0.024 0.000 0.948 238 R CB 1.373 31.660 30.300 -0.021 0.000 1.237 238 R HN 0.309 nan 8.270 nan 0.000 0.441 239 I N 3.313 123.818 120.570 -0.107 0.000 2.466 239 I HA 0.266 4.436 4.170 0.000 0.000 0.289 239 I C -0.819 175.209 176.117 -0.148 0.000 1.026 239 I CA -0.841 60.319 61.300 -0.233 0.000 1.078 239 I CB 2.231 40.094 38.000 -0.229 0.000 1.249 239 I HN 0.491 nan 8.210 nan 0.000 0.429 240 Q N 4.806 124.497 119.800 -0.183 0.000 2.339 240 Q HA 0.546 4.886 4.340 0.000 0.000 0.268 240 Q C -0.336 175.546 176.000 -0.196 0.000 1.027 240 Q CA -0.419 55.301 55.803 -0.139 0.000 0.759 240 Q CB 1.930 30.582 28.738 -0.142 0.000 1.244 240 Q HN 0.789 nan 8.270 nan 0.000 0.464 241 G N 1.848 110.504 108.800 -0.240 0.000 2.441 241 G HA2 0.351 4.311 3.960 0.000 0.000 0.243 241 G HA3 0.351 4.311 3.960 0.000 0.000 0.243 241 G C 0.038 174.646 174.900 -0.487 0.000 1.281 241 G CA -0.252 44.425 45.100 -0.704 0.000 0.854 241 G HN 0.583 nan 8.290 nan 0.000 0.560 242 V N 1.519 121.077 119.914 -0.592 0.000 2.840 242 V HA 0.400 4.520 4.120 0.000 0.000 0.234 242 V C 0.200 176.211 176.094 -0.138 0.000 1.159 242 V CA 1.062 63.176 62.300 -0.311 0.000 1.194 242 V CB -0.616 31.027 31.823 -0.300 0.000 0.971 242 V HN 0.760 nan 8.190 nan 0.000 0.494 243 F N -1.194 118.622 119.950 -0.223 0.000 2.668 243 F HA 0.835 5.362 4.527 0.000 0.000 0.309 243 F C -1.463 174.253 175.800 -0.140 0.000 1.117 243 F CA -1.473 56.444 58.000 -0.138 0.000 0.951 243 F CB 1.304 40.280 39.000 -0.039 0.000 1.323 243 F HN -0.245 nan 8.300 nan 0.000 0.451 244 I N 2.652 123.329 120.570 0.179 0.000 2.499 244 I HA 0.299 4.469 4.170 0.000 0.000 0.288 244 I C -0.612 175.613 176.117 0.179 0.000 1.048 244 I CA -0.789 60.582 61.300 0.117 0.000 1.062 244 I CB 1.538 39.564 38.000 0.044 0.000 1.238 244 I HN 0.826 nan 8.210 nan 0.000 0.426 245 N N 2.819 121.634 118.700 0.190 0.000 2.735 245 N HA -0.220 4.520 4.740 0.000 0.000 0.248 245 N C 0.358 175.943 175.510 0.125 0.000 1.083 245 N CA 0.632 53.768 53.050 0.144 0.000 0.703 245 N CB -1.033 37.510 38.487 0.094 0.000 1.005 245 N HN 0.651 nan 8.380 nan 0.000 0.550 246 R N 1.481 122.093 120.500 0.187 0.000 2.537 246 R HA 0.086 4.426 4.340 0.000 0.000 0.280 246 R C 0.950 177.267 176.300 0.029 0.000 1.058 246 R CA 0.386 56.517 56.100 0.052 0.000 1.057 246 R CB 0.402 30.648 30.300 -0.090 0.000 0.973 246 R HN 0.334 nan 8.270 nan 0.000 0.438 247 K N 2.120 122.461 120.400 -0.098 0.000 3.054 247 K HA 0.164 4.484 4.320 0.000 0.000 0.203 247 K C -0.559 175.797 176.600 -0.407 0.000 1.126 247 K CA -0.572 55.553 56.287 -0.271 0.000 1.023 247 K CB 0.794 33.157 32.500 -0.227 0.000 0.722 247 K HN 0.407 nan 8.250 nan 0.000 0.441 248 D N 2.088 122.294 120.400 -0.324 0.000 2.144 248 D HA -0.206 4.434 4.640 0.000 0.000 0.199 248 D C 1.727 177.848 176.300 -0.298 0.000 0.984 248 D CA 1.403 55.236 54.000 -0.279 0.000 0.834 248 D CB -0.155 40.509 40.800 -0.227 0.000 0.955 248 D HN 0.608 nan 8.370 nan 0.000 0.465 249 H N 0.742 119.551 119.070 -0.436 0.000 2.543 249 H HA 0.019 4.575 4.556 -0.000 0.000 0.286 249 H C 1.014 176.268 175.328 -0.124 0.000 1.037 249 H CA 0.485 56.378 56.048 -0.258 0.000 1.250 249 H CB -0.242 29.341 29.762 -0.298 0.000 1.373 249 H HN 0.122 nan 8.280 nan 0.000 0.580 250 L N 0.000 120.819 121.223 -0.674 0.000 2.949 250 L HA 0.000 4.340 4.340 0.000 0.000 0.249 250 L CA 0.000 54.590 54.840 -0.417 0.000 0.813 250 L CB 0.000 41.950 42.059 -0.181 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502