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 1wx0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTASL EEIREIAAWG VLSGVTTNPT LVAKAFAAKG EALTEEAFAA DATA SEQUENCE HLRAICETVG GPVSAEVTAL EAEAMVAEGR RLAAIHPNIV VKLPTTEEGL DATA SEQUENCE KACKRLSAEG IKVNMTLIFS ANQALLAARA GASYVSPFLG RVDDISWDGG DATA SEQUENCE ELLREIVEMI QVQDLPVKVI AASIRHPRHV TEAALLGADI ATMPHAVFKQ DATA SEQUENCE LLKHPLTDIG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 E N 4.117 124.345 120.200 0.046 0.000 2.343 2 E HA 0.554 4.904 4.350 -0.000 0.000 0.269 2 E C -1.287 175.381 176.600 0.113 0.000 1.047 2 E CA -0.450 56.018 56.400 0.113 0.000 0.874 2 E CB 1.249 31.055 29.700 0.178 0.000 1.033 2 E HN 0.501 nan 8.360 nan 0.000 0.409 3 L N 2.760 124.116 121.223 0.221 0.000 2.329 3 L HA 0.454 4.794 4.340 -0.000 0.000 0.279 3 L C -0.900 176.282 176.870 0.521 0.000 1.014 3 L CA -0.926 54.060 54.840 0.243 0.000 0.814 3 L CB 0.507 42.661 42.059 0.158 0.000 1.257 3 L HN 0.426 nan 8.230 nan 0.000 0.424 4 Y N 2.232 122.615 120.300 0.138 0.000 2.524 4 Y HA 0.580 5.130 4.550 -0.000 0.000 0.344 4 Y C -0.245 175.763 175.900 0.181 0.000 1.012 4 Y CA -1.229 56.938 58.100 0.112 0.000 1.068 4 Y CB 2.029 40.495 38.460 0.009 0.000 1.249 4 Y HN 0.356 nan 8.280 nan 0.000 0.468 5 L N 2.352 123.718 121.223 0.239 0.000 2.282 5 L HA 0.302 4.642 4.340 -0.000 0.000 0.288 5 L C -0.549 176.382 176.870 0.101 0.000 1.033 5 L CA -0.628 54.309 54.840 0.163 0.000 0.807 5 L CB 1.115 43.173 42.059 -0.002 0.000 1.209 5 L HN 0.562 nan 8.230 nan 0.000 0.423 6 D N 2.511 122.970 120.400 0.097 0.000 2.524 6 D HA 0.298 4.938 4.640 -0.000 0.000 0.222 6 D C -0.451 175.873 176.300 0.040 0.000 1.142 6 D CA 0.335 54.366 54.000 0.052 0.000 0.973 6 D CB 0.502 41.313 40.800 0.019 0.000 1.025 6 D HN 0.474 nan 8.370 nan 0.000 0.519 7 T N 0.328 114.897 114.554 0.025 0.000 2.700 7 T HA 0.585 4.935 4.350 -0.000 0.000 0.307 7 T C -0.783 173.923 174.700 0.011 0.000 1.580 7 T CA 0.022 62.132 62.100 0.016 0.000 0.992 7 T CB 0.816 69.681 68.868 -0.004 0.000 1.577 7 T HN -0.002 nan 8.240 nan 0.000 0.496 8 A N 0.976 123.815 122.820 0.033 0.000 2.508 8 A HA 0.546 4.866 4.320 -0.000 0.000 0.250 8 A C 0.786 178.432 177.584 0.104 0.000 1.208 8 A CA 0.418 52.508 52.037 0.089 0.000 0.960 8 A CB 0.110 19.216 19.000 0.176 0.000 1.099 8 A HN 0.790 nan 8.150 nan 0.000 0.542 9 S N 0.649 116.345 115.700 -0.007 0.000 2.414 9 S HA 0.320 4.790 4.470 -0.000 0.000 0.290 9 S C 1.096 175.632 174.600 -0.108 0.000 1.160 9 S CA -0.471 57.694 58.200 -0.058 0.000 1.069 9 S CB -0.293 62.833 63.200 -0.123 0.000 1.012 9 S HN 0.431 nan 8.310 nan 0.000 0.510 10 L N 4.064 125.235 121.223 -0.086 0.000 2.191 10 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 10 L C 2.607 179.384 176.870 -0.154 0.000 1.103 10 L CA 1.421 56.173 54.840 -0.146 0.000 0.769 10 L CB -0.235 41.745 42.059 -0.133 0.000 0.908 10 L HN 0.752 nan 8.230 nan 0.000 0.438 11 E N 0.213 120.323 120.200 -0.150 0.000 2.046 11 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 11 E C 1.945 178.406 176.600 -0.232 0.000 0.982 11 E CA 1.083 57.384 56.400 -0.164 0.000 0.800 11 E CB 0.117 29.728 29.700 -0.148 0.000 0.756 11 E HN 0.490 nan 8.360 nan 0.000 0.449 12 E N 0.397 120.409 120.200 -0.314 0.000 2.077 12 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 12 E C 2.214 178.628 176.600 -0.309 0.000 0.989 12 E CA 1.280 57.396 56.400 -0.474 0.000 0.800 12 E CB -0.101 29.277 29.700 -0.537 0.000 0.746 12 E HN 0.370 nan 8.360 nan 0.000 0.452 13 I N 0.594 121.012 120.570 -0.253 0.000 2.179 13 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 13 I C 2.723 178.688 176.117 -0.253 0.000 1.088 13 I CA 1.050 62.202 61.300 -0.248 0.000 1.357 13 I CB -0.225 37.647 38.000 -0.214 0.000 1.051 13 I HN 0.012 nan 8.210 nan 0.000 0.409 14 R N 0.809 121.182 120.500 -0.211 0.000 2.096 14 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 14 R C 2.266 178.451 176.300 -0.191 0.000 1.127 14 R CA 1.642 57.637 56.100 -0.175 0.000 0.968 14 R CB -0.125 30.095 30.300 -0.134 0.000 0.861 14 R HN 0.397 nan 8.270 nan 0.000 0.440 15 E N 0.213 120.277 120.200 -0.226 0.000 2.031 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 15 E C 1.732 178.012 176.600 -0.533 0.000 0.994 15 E CA 1.264 57.512 56.400 -0.252 0.000 0.800 15 E CB 0.073 29.662 29.700 -0.185 0.000 0.752 15 E HN 0.243 nan 8.360 nan 0.000 0.447 16 I N 1.295 121.436 120.570 -0.716 0.000 2.394 16 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 16 I C 2.548 178.333 176.117 -0.554 0.000 1.136 16 I CA 1.081 61.733 61.300 -1.080 0.000 1.425 16 I CB -1.688 35.598 38.000 -1.190 0.000 1.079 16 I HN 0.151 nan 8.210 nan 0.000 0.425 17 A N 1.352 123.965 122.820 -0.346 0.000 1.883 17 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 17 A C 2.608 180.151 177.584 -0.069 0.000 1.186 17 A CA 2.123 54.055 52.037 -0.176 0.000 0.624 17 A CB -0.832 18.076 19.000 -0.153 0.000 0.822 17 A HN 0.400 nan 8.150 nan 0.000 0.444 18 A N -1.449 121.339 122.820 -0.053 0.000 1.978 18 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 18 A C 1.860 179.577 177.584 0.222 0.000 1.170 18 A CA 1.608 53.688 52.037 0.071 0.000 0.636 18 A CB -0.882 18.172 19.000 0.090 0.000 0.810 18 A HN 0.745 nan 8.150 nan 0.000 0.448 19 W N -1.064 120.215 121.300 -0.036 0.000 2.392 19 W HA 0.179 4.839 4.660 0.000 0.000 0.279 19 W C 1.848 178.370 176.519 0.005 0.000 1.225 19 W CA 0.946 58.285 57.345 -0.009 0.000 1.233 19 W CB -1.080 28.377 29.460 -0.004 0.000 1.122 19 W HN 0.708 nan 8.180 nan 0.000 0.561 20 G N -0.481 108.445 108.800 0.211 0.000 2.132 20 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.234 20 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.234 20 G C 0.534 175.521 174.900 0.146 0.000 0.989 20 G CA 0.479 45.658 45.100 0.131 0.000 0.676 20 G HN 0.675 nan 8.290 nan 0.000 0.522 21 V N -2.771 117.261 119.914 0.196 0.000 3.477 21 V HA 0.688 4.808 4.120 -0.000 0.000 0.297 21 V C 0.817 177.042 176.094 0.217 0.000 1.433 21 V CA 0.159 62.600 62.300 0.236 0.000 1.052 21 V CB 0.604 32.661 31.823 0.389 0.000 0.895 21 V HN 0.525 nan 8.190 nan 0.000 0.438 22 L N 1.504 122.780 121.223 0.089 0.000 2.315 22 L HA 0.523 4.863 4.340 -0.000 0.000 0.283 22 L C 1.164 178.046 176.870 0.020 0.000 1.089 22 L CA 0.884 55.744 54.840 0.033 0.000 0.833 22 L CB 1.268 43.250 42.059 -0.128 0.000 1.170 22 L HN 0.201 nan 8.230 nan 0.000 0.442 23 S N 2.443 118.183 115.700 0.068 0.000 2.492 23 S HA 0.543 5.013 4.470 -0.000 0.000 0.218 23 S C 0.505 174.929 174.600 -0.294 0.000 1.016 23 S CA 0.329 58.544 58.200 0.025 0.000 0.916 23 S CB 0.402 63.743 63.200 0.235 0.000 0.791 23 S HN 0.890 nan 8.310 nan 0.000 0.513 24 G N 0.102 108.498 108.800 -0.674 0.000 2.488 24 G HA2 0.546 4.506 3.960 -0.000 0.000 0.301 24 G HA3 0.546 4.506 3.960 -0.000 0.000 0.301 24 G C -2.055 172.309 174.900 -0.893 0.000 1.339 24 G CA -0.461 43.870 45.100 -1.282 0.000 0.803 24 G HN 0.074 nan 8.290 nan 0.000 0.482 25 V N 0.004 119.524 119.914 -0.657 0.000 3.012 25 V HA 0.807 4.927 4.120 -0.000 0.000 0.307 25 V C -0.352 175.692 176.094 -0.083 0.000 1.166 25 V CA -0.373 61.785 62.300 -0.235 0.000 0.974 25 V CB 2.283 33.985 31.823 -0.201 0.000 1.040 25 V HN 1.364 nan 8.190 nan 0.000 0.428 26 T N -0.534 114.036 114.554 0.027 0.000 2.861 26 T HA 0.843 5.193 4.350 -0.000 0.000 0.287 26 T C -0.377 174.345 174.700 0.037 0.000 1.003 26 T CA -0.486 61.643 62.100 0.049 0.000 0.977 26 T CB 1.834 70.751 68.868 0.081 0.000 0.996 26 T HN 0.974 nan 8.240 nan 0.000 0.448 27 T N -0.066 114.518 114.554 0.050 0.000 2.888 27 T HA 0.861 5.211 4.350 -0.000 0.000 0.288 27 T C -0.983 173.779 174.700 0.103 0.000 1.063 27 T CA -0.932 61.215 62.100 0.078 0.000 1.010 27 T CB 1.755 70.683 68.868 0.100 0.000 1.214 27 T HN 0.985 nan 8.240 nan 0.000 0.533 28 N N -1.474 117.298 118.700 0.121 0.000 2.825 28 N HA 0.490 5.230 4.740 -0.000 0.000 0.253 28 N C -2.855 172.730 175.510 0.126 0.000 1.426 28 N CA -1.911 51.211 53.050 0.120 0.000 0.851 28 N CB 0.702 39.252 38.487 0.104 0.000 1.470 28 N HN 0.246 nan 8.380 nan 0.000 0.517 29 P HA -0.218 nan 4.420 nan 0.000 0.216 29 P C 1.269 178.607 177.300 0.063 0.000 1.153 29 P CA 2.375 65.507 63.100 0.054 0.000 0.858 29 P CB 0.046 31.749 31.700 0.004 0.000 0.789 30 T N -1.812 112.780 114.554 0.062 0.000 2.821 30 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 30 T C 1.770 176.514 174.700 0.072 0.000 1.046 30 T CA 1.037 63.172 62.100 0.059 0.000 1.139 30 T CB -0.869 68.032 68.868 0.054 0.000 0.871 30 T HN -0.061 nan 8.240 nan 0.000 0.454 31 L N 1.416 122.690 121.223 0.085 0.000 2.093 31 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 31 L C 2.934 179.874 176.870 0.117 0.000 1.085 31 L CA 1.413 56.304 54.840 0.086 0.000 0.755 31 L CB -0.540 41.569 42.059 0.083 0.000 0.904 31 L HN 0.354 nan 8.230 nan 0.000 0.435 32 V N -3.017 117.000 119.914 0.171 0.000 2.515 32 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 32 V C 2.517 178.767 176.094 0.260 0.000 1.058 32 V CA 1.406 63.863 62.300 0.262 0.000 1.064 32 V CB -1.040 31.025 31.823 0.404 0.000 0.675 32 V HN 0.280 nan 8.190 nan 0.000 0.461 33 A N 0.973 123.891 122.820 0.162 0.000 1.858 33 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 33 A C 2.311 179.966 177.584 0.118 0.000 1.190 33 A CA 2.204 54.317 52.037 0.127 0.000 0.617 33 A CB -0.679 18.356 19.000 0.059 0.000 0.827 33 A HN 0.583 nan 8.150 nan 0.000 0.443 34 K N -0.175 120.271 120.400 0.077 0.000 2.113 34 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 34 K C 2.257 178.868 176.600 0.017 0.000 1.047 34 K CA 1.163 57.476 56.287 0.043 0.000 0.928 34 K CB -0.378 32.141 32.500 0.032 0.000 0.716 34 K HN 0.481 nan 8.250 nan 0.000 0.446 35 A N 1.095 123.918 122.820 0.005 0.000 1.835 35 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 35 A C 1.992 179.452 177.584 -0.207 0.000 1.199 35 A CA 1.416 53.373 52.037 -0.133 0.000 0.615 35 A CB -0.905 17.953 19.000 -0.237 0.000 0.838 35 A HN 0.204 nan 8.150 nan 0.000 0.444 36 F N 0.232 120.097 119.950 -0.141 0.000 2.126 36 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 36 F C 2.834 178.595 175.800 -0.065 0.000 1.096 36 F CA 1.185 59.116 58.000 -0.115 0.000 1.255 36 F CB -0.458 38.486 39.000 -0.093 0.000 0.997 36 F HN 0.267 nan 8.300 nan 0.000 0.479 37 A N -0.053 122.842 122.820 0.125 0.000 1.908 37 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 37 A C 2.257 179.854 177.584 0.022 0.000 1.181 37 A CA 1.712 53.787 52.037 0.064 0.000 0.627 37 A CB -1.272 17.757 19.000 0.048 0.000 0.818 37 A HN 0.291 nan 8.150 nan 0.000 0.445 38 A N -1.809 121.007 122.820 -0.007 0.000 2.235 38 A HA 0.280 4.600 4.320 -0.000 0.000 0.208 38 A C 1.080 178.635 177.584 -0.049 0.000 1.172 38 A CA 1.239 53.259 52.037 -0.029 0.000 0.786 38 A CB -0.243 18.733 19.000 -0.041 0.000 0.804 38 A HN 0.411 nan 8.150 nan 0.000 0.479 39 K N -1.668 118.698 120.400 -0.058 0.000 2.352 39 K HA 0.567 4.887 4.320 -0.000 0.000 0.240 39 K C 0.420 177.008 176.600 -0.020 0.000 1.017 39 K CA -0.010 56.233 56.287 -0.074 0.000 0.851 39 K CB 1.231 33.624 32.500 -0.178 0.000 1.261 39 K HN -0.041 nan 8.250 nan 0.000 0.451 40 G N 1.254 110.044 108.800 -0.016 0.000 3.541 40 G HA2 0.217 4.177 3.960 -0.000 0.000 0.253 40 G HA3 0.217 4.177 3.960 -0.000 0.000 0.253 40 G C -0.749 174.177 174.900 0.044 0.000 1.017 40 G CA 0.161 45.269 45.100 0.013 0.000 1.832 40 G HN 0.533 nan 8.290 nan 0.000 0.649 41 E N -0.339 119.917 120.200 0.093 0.000 2.390 41 E HA 0.595 4.945 4.350 -0.000 0.000 0.280 41 E C -0.748 175.985 176.600 0.222 0.000 0.992 41 E CA -0.919 55.584 56.400 0.171 0.000 0.790 41 E CB 1.828 31.677 29.700 0.248 0.000 1.248 41 E HN 0.244 nan 8.360 nan 0.000 0.447 42 A N 2.300 125.191 122.820 0.117 0.000 2.293 42 A HA 0.511 4.831 4.320 -0.000 0.000 0.302 42 A C -0.847 176.625 177.584 -0.187 0.000 1.119 42 A CA -0.552 51.489 52.037 0.007 0.000 0.823 42 A CB 0.698 19.686 19.000 -0.019 0.000 1.097 42 A HN 0.439 nan 8.150 nan 0.000 0.491 43 L N 2.799 123.823 121.223 -0.332 0.000 2.334 43 L HA 0.414 4.754 4.340 -0.000 0.000 0.286 43 L C 0.638 177.286 176.870 -0.371 0.000 1.108 43 L CA 0.612 55.053 54.840 -0.667 0.000 0.875 43 L CB -0.066 41.666 42.059 -0.545 0.000 1.246 43 L HN 0.798 nan 8.230 nan 0.000 0.439 44 T N -0.487 113.879 114.554 -0.313 0.000 2.918 44 T HA 0.393 4.743 4.350 -0.000 0.000 0.286 44 T C 0.904 175.555 174.700 -0.083 0.000 1.026 44 T CA -0.674 61.334 62.100 -0.153 0.000 1.031 44 T CB 1.248 70.068 68.868 -0.081 0.000 1.046 44 T HN 0.605 nan 8.240 nan 0.000 0.479 45 E N 0.477 120.656 120.200 -0.035 0.000 2.114 45 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 45 E C 1.818 178.491 176.600 0.121 0.000 1.008 45 E CA 1.820 58.255 56.400 0.059 0.000 0.810 45 E CB -0.027 29.693 29.700 0.034 0.000 0.739 45 E HN 0.903 nan 8.360 nan 0.000 0.456 46 E N 0.429 120.667 120.200 0.064 0.000 2.051 46 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 46 E C 2.060 178.720 176.600 0.101 0.000 0.991 46 E CA 1.112 57.554 56.400 0.071 0.000 0.799 46 E CB -0.079 29.648 29.700 0.045 0.000 0.748 46 E HN 0.235 nan 8.360 nan 0.000 0.449 47 A N 0.532 123.407 122.820 0.091 0.000 1.898 47 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 47 A C 1.994 179.757 177.584 0.298 0.000 1.181 47 A CA 1.199 53.343 52.037 0.178 0.000 0.620 47 A CB -0.870 18.185 19.000 0.092 0.000 0.819 47 A HN 0.514 nan 8.150 nan 0.000 0.442 48 F N 1.299 121.250 119.950 0.002 0.000 2.069 48 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 48 F C 2.510 178.405 175.800 0.159 0.000 1.113 48 F CA 1.338 59.386 58.000 0.080 0.000 1.214 48 F CB -0.689 38.291 39.000 -0.034 0.000 0.978 48 F HN 0.245 nan 8.300 nan 0.000 0.474 49 A N 0.377 123.211 122.820 0.024 0.000 1.902 49 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 49 A C 2.418 179.964 177.584 -0.063 0.000 1.181 49 A CA 1.970 53.950 52.037 -0.094 0.000 0.623 49 A CB -1.621 17.401 19.000 0.037 0.000 0.818 49 A HN 0.551 nan 8.150 nan 0.000 0.443 50 A N -1.379 121.465 122.820 0.041 0.000 1.969 50 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 50 A C 2.014 179.622 177.584 0.039 0.000 1.169 50 A CA 2.039 54.105 52.037 0.048 0.000 0.635 50 A CB -0.749 18.306 19.000 0.092 0.000 0.810 50 A HN 0.732 nan 8.150 nan 0.000 0.445 51 H N -0.200 118.867 119.070 -0.006 0.000 2.363 51 H HA 0.100 4.656 4.556 -0.000 0.000 0.301 51 H C 1.750 176.990 175.328 -0.147 0.000 1.074 51 H CA 1.648 57.665 56.048 -0.051 0.000 1.354 51 H CB -0.156 29.646 29.762 0.066 0.000 1.397 51 H HN 0.354 nan 8.280 nan 0.000 0.516 52 L N -0.322 120.762 121.223 -0.231 0.000 2.056 52 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 52 L C 2.694 179.389 176.870 -0.291 0.000 1.078 52 L CA 1.477 56.124 54.840 -0.320 0.000 0.749 52 L CB -0.381 41.430 42.059 -0.414 0.000 0.901 52 L HN 0.232 nan 8.230 nan 0.000 0.433 53 R N 0.296 120.664 120.500 -0.219 0.000 2.096 53 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 53 R C 2.318 178.470 176.300 -0.248 0.000 1.127 53 R CA 1.438 57.420 56.100 -0.196 0.000 0.968 53 R CB -0.201 30.065 30.300 -0.057 0.000 0.861 53 R HN 0.342 nan 8.270 nan 0.000 0.440 54 A N 0.478 123.163 122.820 -0.224 0.000 1.969 54 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 54 A C 2.093 179.504 177.584 -0.289 0.000 1.169 54 A CA 1.132 53.034 52.037 -0.225 0.000 0.635 54 A CB -0.375 18.502 19.000 -0.205 0.000 0.810 54 A HN 0.346 nan 8.150 nan 0.000 0.445 55 I N -0.787 119.563 120.570 -0.366 0.000 2.252 55 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 55 I C 2.400 178.328 176.117 -0.314 0.000 1.102 55 I CA 0.894 61.986 61.300 -0.346 0.000 1.385 55 I CB -0.401 37.383 38.000 -0.360 0.000 1.064 55 I HN 0.363 nan 8.210 nan 0.000 0.414 56 C N 0.673 119.745 119.300 -0.381 0.000 2.413 56 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 56 C C 2.723 177.485 174.990 -0.381 0.000 1.265 56 C CA 0.704 59.441 59.018 -0.467 0.000 1.752 56 C CB -0.930 26.265 27.740 -0.907 0.000 1.998 56 C HN 0.484 nan 8.230 nan 0.000 0.489 57 E N 0.486 120.489 120.200 -0.328 0.000 2.072 57 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 57 E C 2.203 178.717 176.600 -0.144 0.000 0.985 57 E CA 1.511 57.805 56.400 -0.177 0.000 0.801 57 E CB -0.827 28.800 29.700 -0.122 0.000 0.750 57 E HN 0.612 nan 8.360 nan 0.000 0.452 58 T N 1.439 115.891 114.554 -0.170 0.000 2.674 58 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 58 T C 2.191 176.804 174.700 -0.146 0.000 1.039 58 T CA 1.540 63.549 62.100 -0.151 0.000 1.150 58 T CB -0.306 68.457 68.868 -0.176 0.000 0.864 58 T HN -0.028 nan 8.240 nan 0.000 0.427 59 V N 0.633 120.441 119.914 -0.176 0.000 2.453 59 V HA 0.116 4.236 4.120 -0.000 0.000 0.247 59 V C 2.272 178.286 176.094 -0.134 0.000 1.048 59 V CA 1.332 63.529 62.300 -0.172 0.000 1.049 59 V CB -1.417 30.274 31.823 -0.221 0.000 0.672 59 V HN 0.767 nan 8.190 nan 0.000 0.457 60 G N -0.259 108.466 108.800 -0.125 0.000 2.168 60 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.257 60 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.257 60 G C 0.372 175.232 174.900 -0.067 0.000 0.997 60 G CA 0.496 45.552 45.100 -0.074 0.000 0.708 60 G HN 1.107 nan 8.290 nan 0.000 0.520 61 G N -1.002 107.729 108.800 -0.116 0.000 2.866 61 G HA2 0.837 4.797 3.960 -0.000 0.000 0.289 61 G HA3 0.837 4.797 3.960 -0.000 0.000 0.289 61 G C -2.910 171.901 174.900 -0.149 0.000 1.396 61 G CA -0.574 44.457 45.100 -0.116 0.000 0.848 61 G HN 0.218 nan 8.290 nan 0.000 0.515 62 P HA 0.268 nan 4.420 nan 0.000 0.265 62 P C -0.692 176.470 177.300 -0.229 0.000 1.193 62 P CA 0.056 63.084 63.100 -0.119 0.000 0.765 62 P CB 1.409 33.094 31.700 -0.026 0.000 0.823 63 V N 3.026 122.854 119.914 -0.143 0.000 2.482 63 V HA 0.181 4.301 4.120 -0.000 0.000 0.295 63 V C 0.334 176.386 176.094 -0.069 0.000 1.026 63 V CA -0.444 61.768 62.300 -0.146 0.000 0.856 63 V CB 1.731 33.453 31.823 -0.167 0.000 1.001 63 V HN 0.477 nan 8.190 nan 0.000 0.424 64 S N 3.544 119.219 115.700 -0.042 0.000 2.523 64 S HA 0.750 5.220 4.470 -0.000 0.000 0.275 64 S C 0.204 174.826 174.600 0.035 0.000 1.281 64 S CA -0.242 57.961 58.200 0.004 0.000 1.050 64 S CB 1.286 64.495 63.200 0.014 0.000 0.937 64 S HN 1.057 nan 8.310 nan 0.000 0.492 65 A N 2.895 125.754 122.820 0.064 0.000 2.356 65 A HA 0.580 4.900 4.320 -0.000 0.000 0.310 65 A C -0.430 177.228 177.584 0.124 0.000 1.075 65 A CA -0.733 51.374 52.037 0.117 0.000 0.746 65 A CB 0.883 19.960 19.000 0.128 0.000 1.221 65 A HN 0.768 nan 8.150 nan 0.000 0.443 66 E N 1.540 121.823 120.200 0.138 0.000 2.283 66 E HA 0.456 4.806 4.350 -0.000 0.000 0.278 66 E C -0.005 176.650 176.600 0.092 0.000 1.027 66 E CA -0.554 55.910 56.400 0.106 0.000 0.843 66 E CB 1.146 30.907 29.700 0.101 0.000 1.062 66 E HN 0.728 nan 8.360 nan 0.000 0.401 67 V N 1.976 121.931 119.914 0.068 0.000 2.904 67 V HA 0.385 4.505 4.120 -0.000 0.000 0.305 67 V C 0.629 176.739 176.094 0.027 0.000 1.067 67 V CA 0.371 62.700 62.300 0.047 0.000 1.044 67 V CB 1.468 33.317 31.823 0.043 0.000 1.050 67 V HN 0.907 nan 8.190 nan 0.000 0.475 68 T N -0.439 114.118 114.554 0.006 0.000 3.003 68 T HA 0.522 4.872 4.350 -0.000 0.000 0.261 68 T C 0.788 175.485 174.700 -0.004 0.000 1.003 68 T CA 0.462 62.560 62.100 -0.004 0.000 0.917 68 T CB -0.008 68.844 68.868 -0.027 0.000 1.084 68 T HN 1.517 nan 8.240 nan 0.000 0.522 69 A N 1.219 124.039 122.820 -0.001 0.000 2.466 69 A HA 0.617 4.937 4.320 -0.000 0.000 0.238 69 A C 1.090 178.675 177.584 0.002 0.000 1.074 69 A CA -0.232 51.804 52.037 -0.001 0.000 0.774 69 A CB 0.033 19.034 19.000 0.002 0.000 1.015 69 A HN 0.488 nan 8.150 nan 0.000 0.498 70 L N -0.185 121.037 121.223 -0.001 0.000 2.515 70 L HA 0.143 4.483 4.340 -0.000 0.000 0.223 70 L C 0.944 177.815 176.870 0.000 0.000 1.079 70 L CA 0.355 55.195 54.840 -0.000 0.000 0.857 70 L CB -0.091 41.966 42.059 -0.003 0.000 1.050 70 L HN 0.946 nan 8.230 nan 0.000 0.476 71 E N -0.065 120.135 120.200 0.001 0.000 2.242 71 E HA 0.481 4.831 4.350 -0.000 0.000 0.275 71 E C 0.840 177.442 176.600 0.004 0.000 1.002 71 E CA 0.069 56.470 56.400 0.001 0.000 0.841 71 E CB 1.798 31.498 29.700 -0.000 0.000 1.109 71 E HN 0.053 nan 8.360 nan 0.000 0.394 72 A N 3.026 125.849 122.820 0.004 0.000 1.859 72 A HA -0.342 3.978 4.320 -0.000 0.000 0.217 72 A C 2.110 179.699 177.584 0.008 0.000 1.198 72 A CA 2.160 54.201 52.037 0.007 0.000 0.629 72 A CB -0.990 18.013 19.000 0.005 0.000 0.830 72 A HN 0.967 nan 8.150 nan 0.000 0.446 73 E N -0.407 119.797 120.200 0.006 0.000 2.065 73 E HA -0.214 4.136 4.350 -0.000 0.000 0.201 73 E C 2.107 178.712 176.600 0.008 0.000 1.016 73 E CA 1.605 58.009 56.400 0.006 0.000 0.818 73 E CB -0.332 29.371 29.700 0.004 0.000 0.749 73 E HN 0.556 nan 8.360 nan 0.000 0.453 74 A N 0.331 123.155 122.820 0.006 0.000 1.972 74 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 74 A C 2.179 179.769 177.584 0.010 0.000 1.169 74 A CA 1.585 53.626 52.037 0.006 0.000 0.635 74 A CB -0.463 18.538 19.000 0.002 0.000 0.810 74 A HN 0.330 nan 8.150 nan 0.000 0.446 75 M N -0.890 118.717 119.600 0.012 0.000 2.117 75 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 75 M C 2.107 178.420 176.300 0.023 0.000 1.065 75 M CA 1.366 56.676 55.300 0.018 0.000 1.114 75 M CB -0.433 32.178 32.600 0.017 0.000 1.361 75 M HN 0.257 nan 8.290 nan 0.000 0.408 76 V N 0.433 120.359 119.914 0.019 0.000 2.295 76 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 76 V C 2.648 178.756 176.094 0.024 0.000 1.049 76 V CA 2.046 64.359 62.300 0.022 0.000 1.024 76 V CB -1.232 30.601 31.823 0.017 0.000 0.648 76 V HN 0.522 nan 8.190 nan 0.000 0.447 77 A N -0.426 122.405 122.820 0.020 0.000 1.883 77 A HA -0.317 4.003 4.320 -0.000 0.000 0.217 77 A C 2.291 179.892 177.584 0.027 0.000 1.186 77 A CA 2.268 54.317 52.037 0.020 0.000 0.624 77 A CB -0.583 18.426 19.000 0.014 0.000 0.822 77 A HN 0.636 nan 8.150 nan 0.000 0.444 78 E N -0.762 119.455 120.200 0.027 0.000 2.072 78 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 78 E C 2.077 178.708 176.600 0.053 0.000 0.985 78 E CA 0.934 57.356 56.400 0.037 0.000 0.801 78 E CB -0.423 29.294 29.700 0.028 0.000 0.750 78 E HN 0.524 nan 8.360 nan 0.000 0.452 79 G N 0.772 109.601 108.800 0.048 0.000 2.440 79 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 79 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 79 G C 1.614 176.547 174.900 0.055 0.000 1.154 79 G CA 0.766 45.900 45.100 0.056 0.000 0.767 79 G HN 0.178 nan 8.290 nan 0.000 0.552 80 R N -0.051 120.476 120.500 0.045 0.000 2.081 80 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 80 R C 2.827 179.155 176.300 0.047 0.000 1.131 80 R CA 1.129 57.253 56.100 0.040 0.000 0.960 80 R CB -0.239 30.080 30.300 0.031 0.000 0.856 80 R HN 0.283 nan 8.270 nan 0.000 0.436 81 R N 0.401 120.933 120.500 0.053 0.000 2.096 81 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 81 R C 2.298 178.649 176.300 0.085 0.000 1.127 81 R CA 1.106 57.245 56.100 0.064 0.000 0.968 81 R CB -0.337 30.004 30.300 0.069 0.000 0.861 81 R HN 0.226 nan 8.270 nan 0.000 0.440 82 L N 0.104 121.386 121.223 0.099 0.000 2.027 82 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 82 L C 2.667 179.582 176.870 0.076 0.000 1.074 82 L CA 1.138 56.046 54.840 0.114 0.000 0.745 82 L CB -0.569 41.568 42.059 0.131 0.000 0.898 82 L HN 0.222 nan 8.230 nan 0.000 0.433 83 A N 0.009 122.869 122.820 0.066 0.000 2.019 83 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 83 A C 2.328 179.939 177.584 0.045 0.000 1.164 83 A CA 1.532 53.602 52.037 0.056 0.000 0.644 83 A CB -0.571 18.458 19.000 0.050 0.000 0.805 83 A HN 0.409 nan 8.150 nan 0.000 0.449 84 A N -0.707 122.139 122.820 0.043 0.000 2.235 84 A HA 0.211 4.531 4.320 -0.000 0.000 0.208 84 A C 1.817 179.422 177.584 0.034 0.000 1.172 84 A CA 0.699 52.755 52.037 0.031 0.000 0.786 84 A CB -0.522 18.497 19.000 0.031 0.000 0.804 84 A HN 0.517 nan 8.150 nan 0.000 0.479 85 I N -1.659 118.940 120.570 0.048 0.000 2.406 85 I HA 0.004 4.174 4.170 -0.000 0.000 0.249 85 I C 1.002 177.182 176.117 0.106 0.000 1.122 85 I CA 0.869 62.199 61.300 0.049 0.000 1.431 85 I CB 0.074 38.081 38.000 0.012 0.000 1.087 85 I HN 0.459 nan 8.210 nan 0.000 0.424 86 H N -0.161 118.892 119.070 -0.029 0.000 3.094 86 H HA 0.126 4.682 4.556 -0.000 0.000 0.335 86 H C -2.315 173.002 175.328 -0.020 0.000 1.254 86 H CA -0.937 55.092 56.048 -0.031 0.000 1.240 86 H CB 2.228 31.957 29.762 -0.053 0.000 1.936 86 H HN -0.277 nan 8.280 nan 0.000 0.536 87 P HA -0.078 nan 4.420 nan 0.000 0.228 87 P C 0.584 177.942 177.300 0.097 0.000 1.151 87 P CA 0.893 63.949 63.100 -0.073 0.000 0.770 87 P CB 0.456 32.054 31.700 -0.170 0.000 0.786 88 N N -0.516 118.390 118.700 0.343 0.000 2.353 88 N HA 0.098 4.838 4.740 -0.000 0.000 0.185 88 N C 0.752 176.321 175.510 0.099 0.000 1.098 88 N CA 0.003 53.176 53.050 0.204 0.000 0.872 88 N CB -0.155 38.430 38.487 0.163 0.000 0.970 88 N HN 0.250 nan 8.380 nan 0.000 0.467 89 I N 1.399 122.033 120.570 0.106 0.000 2.533 89 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 89 I C -0.150 176.005 176.117 0.064 0.000 1.109 89 I CA -0.105 61.226 61.300 0.052 0.000 1.412 89 I CB 0.738 38.768 38.000 0.050 0.000 1.396 89 I HN -0.305 nan 8.210 nan 0.000 0.543 90 V N 7.697 127.642 119.914 0.051 0.000 2.435 90 V HA 0.251 4.371 4.120 -0.000 0.000 0.290 90 V C 0.129 176.268 176.094 0.075 0.000 1.030 90 V CA -0.755 61.594 62.300 0.081 0.000 0.881 90 V CB 1.741 33.599 31.823 0.060 0.000 0.983 90 V HN 0.347 nan 8.190 nan 0.000 0.445 91 V N 4.894 124.862 119.914 0.090 0.000 2.461 91 V HA 0.284 4.404 4.120 -0.000 0.000 0.275 91 V C 0.273 176.419 176.094 0.086 0.000 1.047 91 V CA -0.463 61.887 62.300 0.084 0.000 0.955 91 V CB 1.099 32.968 31.823 0.077 0.000 0.988 91 V HN 0.800 nan 8.190 nan 0.000 0.471 92 K N 5.048 125.497 120.400 0.081 0.000 2.213 92 K HA 0.698 5.018 4.320 -0.000 0.000 0.270 92 K C -1.201 175.440 176.600 0.068 0.000 1.002 92 K CA -0.432 55.903 56.287 0.079 0.000 0.868 92 K CB 0.889 33.438 32.500 0.082 0.000 1.093 92 K HN 0.573 nan 8.250 nan 0.000 0.454 93 L N 5.792 127.050 121.223 0.058 0.000 2.370 93 L HA 0.562 4.902 4.340 -0.000 0.000 0.266 93 L C -2.221 174.665 176.870 0.026 0.000 1.002 93 L CA -2.435 52.430 54.840 0.041 0.000 0.818 93 L CB 2.096 44.177 42.059 0.036 0.000 1.325 93 L HN 0.582 nan 8.230 nan 0.000 0.418 94 P HA 0.064 nan 4.420 nan 0.000 0.275 94 P C -0.561 176.734 177.300 -0.009 0.000 1.227 94 P CA -0.260 62.838 63.100 -0.003 0.000 0.781 94 P CB 0.771 32.473 31.700 0.004 0.000 0.906 95 T N 2.742 117.280 114.554 -0.026 0.000 3.455 95 T HA 0.280 4.630 4.350 -0.000 0.000 0.286 95 T C 0.719 175.413 174.700 -0.010 0.000 1.157 95 T CA 0.098 62.185 62.100 -0.021 0.000 1.090 95 T CB -0.917 67.927 68.868 -0.039 0.000 1.112 95 T HN 0.562 nan 8.240 nan 0.000 0.779 96 T N -0.804 113.746 114.554 -0.005 0.000 2.742 96 T HA 0.466 4.816 4.350 -0.000 0.000 0.282 96 T C 1.027 175.725 174.700 -0.004 0.000 1.025 96 T CA -0.997 61.100 62.100 -0.004 0.000 1.020 96 T CB 1.665 70.531 68.868 -0.003 0.000 1.317 96 T HN 0.204 nan 8.240 nan 0.000 0.538 97 E N 0.274 120.471 120.200 -0.004 0.000 2.031 97 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 97 E C 2.047 178.647 176.600 -0.001 0.000 0.994 97 E CA 1.290 57.688 56.400 -0.003 0.000 0.800 97 E CB -0.016 29.682 29.700 -0.005 0.000 0.752 97 E HN 0.581 nan 8.360 nan 0.000 0.447 98 E N 0.077 120.277 120.200 -0.001 0.000 2.077 98 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 98 E C 2.216 178.818 176.600 0.005 0.000 0.989 98 E CA 1.141 57.542 56.400 0.002 0.000 0.800 98 E CB -0.618 29.083 29.700 0.002 0.000 0.746 98 E HN 0.361 nan 8.360 nan 0.000 0.452 99 G N 1.459 110.262 108.800 0.005 0.000 2.440 99 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 99 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 99 G C 1.762 176.667 174.900 0.008 0.000 1.154 99 G CA 0.581 45.686 45.100 0.008 0.000 0.767 99 G HN 0.167 nan 8.290 nan 0.000 0.552 100 L N -0.111 121.115 121.223 0.004 0.000 2.012 100 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 100 L C 3.051 179.923 176.870 0.005 0.000 1.073 100 L CA 1.574 56.416 54.840 0.003 0.000 0.748 100 L CB -0.352 41.706 42.059 -0.000 0.000 0.891 100 L HN 0.244 nan 8.230 nan 0.000 0.431 101 K N -0.151 120.252 120.400 0.004 0.000 2.057 101 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 101 K C 2.184 178.789 176.600 0.008 0.000 1.049 101 K CA 1.453 57.743 56.287 0.005 0.000 0.931 101 K CB -0.269 32.234 32.500 0.004 0.000 0.714 101 K HN 0.289 nan 8.250 nan 0.000 0.440 102 A N 1.005 123.831 122.820 0.010 0.000 1.933 102 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 102 A C 2.393 179.988 177.584 0.018 0.000 1.175 102 A CA 1.594 53.640 52.037 0.015 0.000 0.628 102 A CB -1.129 17.881 19.000 0.017 0.000 0.814 102 A HN 0.547 nan 8.150 nan 0.000 0.444 103 C N -0.700 118.610 119.300 0.017 0.000 2.429 103 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 103 C C 2.665 177.664 174.990 0.015 0.000 1.262 103 C CA 1.632 60.661 59.018 0.020 0.000 1.733 103 C CB -0.892 26.859 27.740 0.018 0.000 2.010 103 C HN 0.518 nan 8.230 nan 0.000 0.483 104 K N 0.767 121.173 120.400 0.010 0.000 2.032 104 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 104 K C 2.360 178.965 176.600 0.009 0.000 1.048 104 K CA 1.587 57.878 56.287 0.007 0.000 0.927 104 K CB -0.511 31.992 32.500 0.004 0.000 0.712 104 K HN 0.606 nan 8.250 nan 0.000 0.441 105 R N 0.208 120.714 120.500 0.010 0.000 2.070 105 R HA -0.054 4.286 4.340 -0.000 0.000 0.233 105 R C 2.608 178.917 176.300 0.014 0.000 1.137 105 R CA 1.264 57.371 56.100 0.011 0.000 0.945 105 R CB -0.584 29.723 30.300 0.011 0.000 0.845 105 R HN 0.151 nan 8.270 nan 0.000 0.430 106 L N 1.011 122.246 121.223 0.019 0.000 2.042 106 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 106 L C 2.784 179.668 176.870 0.024 0.000 1.076 106 L CA 1.759 56.614 54.840 0.024 0.000 0.749 106 L CB -0.613 41.465 42.059 0.033 0.000 0.893 106 L HN 0.324 nan 8.230 nan 0.000 0.432 107 S N -0.170 115.542 115.700 0.021 0.000 2.406 107 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 107 S C 2.081 176.687 174.600 0.010 0.000 1.020 107 S CA 0.659 58.869 58.200 0.017 0.000 0.965 107 S CB -0.354 62.853 63.200 0.011 0.000 0.798 107 S HN 0.329 nan 8.310 nan 0.000 0.488 108 A N 1.341 124.166 122.820 0.009 0.000 2.121 108 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 108 A C 1.934 179.523 177.584 0.007 0.000 1.154 108 A CA 1.072 53.112 52.037 0.006 0.000 0.679 108 A CB -0.442 18.561 19.000 0.005 0.000 0.795 108 A HN 0.660 nan 8.150 nan 0.000 0.458 109 E N -1.744 118.462 120.200 0.011 0.000 2.479 109 E HA 0.272 4.622 4.350 -0.000 0.000 0.193 109 E C 1.070 177.677 176.600 0.013 0.000 1.049 109 E CA 0.274 56.681 56.400 0.012 0.000 0.870 109 E CB 0.068 29.777 29.700 0.014 0.000 0.944 109 E HN 0.689 nan 8.360 nan 0.000 0.492 110 G N 1.474 110.282 108.800 0.014 0.000 2.157 110 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 110 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 110 G C 0.193 175.108 174.900 0.025 0.000 0.982 110 G CA -0.227 44.883 45.100 0.016 0.000 0.650 110 G HN 0.206 nan 8.290 nan 0.000 0.527 111 I N 1.452 122.040 120.570 0.030 0.000 2.342 111 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 111 I C 0.760 176.911 176.117 0.057 0.000 1.010 111 I CA -0.540 60.786 61.300 0.044 0.000 1.308 111 I CB 1.047 39.073 38.000 0.043 0.000 1.400 111 I HN -0.066 nan 8.210 nan 0.000 0.488 112 K N 5.455 125.903 120.400 0.081 0.000 2.368 112 K HA 0.360 4.680 4.320 -0.000 0.000 0.282 112 K C -0.848 175.836 176.600 0.139 0.000 1.035 112 K CA -0.279 56.078 56.287 0.116 0.000 0.973 112 K CB 1.248 33.858 32.500 0.182 0.000 0.957 112 K HN 0.317 nan 8.250 nan 0.000 0.474 113 V N 3.076 123.071 119.914 0.136 0.000 2.495 113 V HA 0.194 4.314 4.120 -0.000 0.000 0.298 113 V C -0.184 176.030 176.094 0.200 0.000 1.031 113 V CA -0.980 61.400 62.300 0.134 0.000 0.871 113 V CB 1.570 33.441 31.823 0.079 0.000 0.988 113 V HN 0.793 nan 8.190 nan 0.000 0.432 114 N N 4.630 123.442 118.700 0.188 0.000 2.469 114 N HA 0.391 5.131 4.740 -0.000 0.000 0.253 114 N C -0.713 174.865 175.510 0.114 0.000 0.970 114 N CA -0.795 52.374 53.050 0.199 0.000 0.940 114 N CB 0.717 39.278 38.487 0.123 0.000 1.128 114 N HN 0.491 nan 8.380 nan 0.000 0.503 115 M N 2.602 122.258 119.600 0.093 0.000 2.084 115 M HA 0.174 4.654 4.480 -0.000 0.000 0.351 115 M C 0.522 176.837 176.300 0.024 0.000 1.240 115 M CA -0.045 55.281 55.300 0.043 0.000 1.083 115 M CB 0.353 32.965 32.600 0.022 0.000 1.593 115 M HN 0.499 nan 8.290 nan 0.000 0.463 116 T N 2.094 116.652 114.554 0.008 0.000 2.844 116 T HA 0.595 4.945 4.350 -0.000 0.000 0.274 116 T C 0.248 174.819 174.700 -0.215 0.000 0.991 116 T CA -0.406 61.685 62.100 -0.015 0.000 0.983 116 T CB 0.609 69.541 68.868 0.108 0.000 1.310 116 T HN 0.581 nan 8.240 nan 0.000 0.596 117 L N 0.432 121.309 121.223 -0.577 0.000 3.634 117 L HA -0.107 4.233 4.340 -0.000 0.000 0.423 117 L C -0.390 176.025 176.870 -0.758 0.000 1.253 117 L CA 0.654 54.977 54.840 -0.861 0.000 0.885 117 L CB -1.785 40.115 42.059 -0.264 0.000 1.789 117 L HN 0.484 nan 8.230 nan 0.000 0.904 118 I N -0.561 119.471 120.570 -0.896 0.000 2.331 118 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 118 I C 0.745 176.348 176.117 -0.856 0.000 0.998 118 I CA -0.137 60.817 61.300 -0.576 0.000 1.267 118 I CB 0.609 38.444 38.000 -0.275 0.000 1.386 118 I HN 0.047 nan 8.210 nan 0.000 0.476 119 F N 3.607 123.483 119.950 -0.123 0.000 2.775 119 F HA 0.198 4.725 4.527 -0.000 0.000 0.313 119 F C 0.631 176.379 175.800 -0.086 0.000 1.121 119 F CA -0.324 57.618 58.000 -0.096 0.000 1.206 119 F CB 0.445 39.370 39.000 -0.124 0.000 1.052 119 F HN 0.413 nan 8.300 nan 0.000 0.524 120 S N -0.891 114.826 115.700 0.028 0.000 2.547 120 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 120 S C 0.446 175.039 174.600 -0.011 0.000 1.150 120 S CA -0.314 57.889 58.200 0.006 0.000 0.850 120 S CB 1.480 64.678 63.200 -0.003 0.000 1.118 120 S HN 0.035 nan 8.310 nan 0.000 0.461 121 A N 2.093 124.909 122.820 -0.006 0.000 1.972 121 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 121 A C 1.845 179.423 177.584 -0.010 0.000 1.169 121 A CA 1.693 53.726 52.037 -0.007 0.000 0.635 121 A CB -1.049 17.952 19.000 0.002 0.000 0.810 121 A HN 0.796 nan 8.150 nan 0.000 0.446 122 N N -0.070 118.624 118.700 -0.010 0.000 2.188 122 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 122 N C 1.883 177.385 175.510 -0.013 0.000 1.018 122 N CA 1.472 54.516 53.050 -0.010 0.000 0.858 122 N CB -0.430 38.051 38.487 -0.010 0.000 0.989 122 N HN 0.665 nan 8.380 nan 0.000 0.426 123 Q N 0.281 120.072 119.800 -0.015 0.000 2.084 123 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 123 Q C 2.059 178.044 176.000 -0.025 0.000 0.978 123 Q CA 1.485 57.276 55.803 -0.019 0.000 0.844 123 Q CB -0.154 28.571 28.738 -0.022 0.000 0.898 123 Q HN 0.387 nan 8.270 nan 0.000 0.426 124 A N 0.853 123.655 122.820 -0.029 0.000 1.933 124 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 124 A C 2.027 179.600 177.584 -0.018 0.000 1.175 124 A CA 1.193 53.214 52.037 -0.027 0.000 0.628 124 A CB -0.586 18.398 19.000 -0.027 0.000 0.814 124 A HN 0.349 nan 8.150 nan 0.000 0.444 125 L N -0.302 120.912 121.223 -0.015 0.000 2.046 125 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 125 L C 2.272 179.135 176.870 -0.012 0.000 1.077 125 L CA 1.643 56.475 54.840 -0.012 0.000 0.747 125 L CB -0.564 41.489 42.059 -0.010 0.000 0.896 125 L HN 0.398 nan 8.230 nan 0.000 0.432 126 L N -0.703 120.514 121.223 -0.012 0.000 2.046 126 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 126 L C 2.675 179.540 176.870 -0.009 0.000 1.077 126 L CA 1.229 56.063 54.840 -0.010 0.000 0.747 126 L CB -0.918 41.135 42.059 -0.009 0.000 0.896 126 L HN 0.385 nan 8.230 nan 0.000 0.432 127 A N 0.058 122.872 122.820 -0.011 0.000 1.883 127 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 127 A C 2.535 180.113 177.584 -0.009 0.000 1.186 127 A CA 1.916 53.948 52.037 -0.008 0.000 0.624 127 A CB -0.862 18.133 19.000 -0.008 0.000 0.822 127 A HN 0.411 nan 8.150 nan 0.000 0.444 128 A N -0.937 121.875 122.820 -0.014 0.000 1.908 128 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 128 A C 2.182 179.756 177.584 -0.017 0.000 1.181 128 A CA 1.870 53.895 52.037 -0.020 0.000 0.627 128 A CB -0.466 18.521 19.000 -0.022 0.000 0.818 128 A HN 0.326 nan 8.150 nan 0.000 0.445 129 R N -0.274 120.218 120.500 -0.013 0.000 2.120 129 R HA 0.013 4.353 4.340 -0.000 0.000 0.234 129 R C 2.042 178.337 176.300 -0.009 0.000 1.123 129 R CA 1.249 57.342 56.100 -0.011 0.000 0.975 129 R CB -1.220 29.074 30.300 -0.009 0.000 0.866 129 R HN 0.505 nan 8.270 nan 0.000 0.446 130 A N -1.145 121.671 122.820 -0.007 0.000 2.238 130 A HA 0.299 4.619 4.320 -0.000 0.000 0.208 130 A C 1.154 178.736 177.584 -0.003 0.000 1.177 130 A CA 0.936 52.971 52.037 -0.004 0.000 0.804 130 A CB -0.035 18.965 19.000 -0.001 0.000 0.823 130 A HN 0.379 nan 8.150 nan 0.000 0.482 131 G N -2.180 106.615 108.800 -0.008 0.000 2.154 131 G HA2 0.174 4.134 3.960 -0.000 0.000 0.186 131 G HA3 0.174 4.134 3.960 -0.000 0.000 0.186 131 G C 0.377 175.270 174.900 -0.013 0.000 1.000 131 G CA 0.050 45.143 45.100 -0.011 0.000 0.664 131 G HN 1.493 nan 8.290 nan 0.000 0.513 132 A N 0.202 123.015 122.820 -0.010 0.000 2.531 132 A HA 0.682 5.002 4.320 -0.000 0.000 0.236 132 A C 1.494 179.047 177.584 -0.052 0.000 1.062 132 A CA 1.366 53.400 52.037 -0.004 0.000 0.760 132 A CB 0.484 19.490 19.000 0.009 0.000 0.995 132 A HN 0.887 nan 8.150 nan 0.000 0.501 133 S N -0.020 115.639 115.700 -0.069 0.000 2.456 133 S HA 0.202 4.672 4.470 -0.000 0.000 0.224 133 S C -0.391 173.887 174.600 -0.537 0.000 1.035 133 S CA 0.823 58.843 58.200 -0.300 0.000 0.940 133 S CB -0.131 62.888 63.200 -0.301 0.000 0.799 133 S HN 0.661 nan 8.310 nan 0.000 0.508 134 Y N 0.280 120.586 120.300 0.010 0.000 2.545 134 Y HA 0.598 5.148 4.550 -0.000 0.000 0.348 134 Y C -0.533 175.362 175.900 -0.009 0.000 1.002 134 Y CA -1.552 56.547 58.100 -0.003 0.000 1.039 134 Y CB 1.471 39.934 38.460 0.005 0.000 1.271 134 Y HN -0.130 nan 8.280 nan 0.000 0.467 135 V N -1.082 118.911 119.914 0.131 0.000 2.588 135 V HA 0.755 4.875 4.120 -0.000 0.000 0.304 135 V C -0.634 175.488 176.094 0.047 0.000 1.042 135 V CA -0.753 61.581 62.300 0.058 0.000 0.877 135 V CB 1.676 33.505 31.823 0.011 0.000 0.996 135 V HN 0.729 nan 8.190 nan 0.000 0.425 136 S N 6.569 122.291 115.700 0.036 0.000 2.406 136 S HA 0.497 4.967 4.470 -0.000 0.000 0.224 136 S C -2.525 172.117 174.600 0.070 0.000 1.426 136 S CA -0.902 57.330 58.200 0.053 0.000 1.179 136 S CB 0.976 64.242 63.200 0.109 0.000 1.042 136 S HN 0.830 nan 8.310 nan 0.000 0.479 137 P HA 0.268 nan 4.420 nan 0.000 0.274 137 P C -0.935 176.442 177.300 0.128 0.000 1.231 137 P CA -0.471 62.600 63.100 -0.049 0.000 0.790 137 P CB 0.459 32.120 31.700 -0.066 0.000 0.951 138 F N 2.069 121.789 119.950 -0.384 0.000 2.303 138 F HA 0.148 4.675 4.527 -0.000 0.000 0.368 138 F C 1.332 177.065 175.800 -0.112 0.000 1.105 138 F CA -0.574 57.285 58.000 -0.235 0.000 1.153 138 F CB -0.054 38.818 39.000 -0.212 0.000 1.362 138 F HN 0.057 nan 8.300 nan 0.000 0.511 139 L N 2.749 123.926 121.223 -0.075 0.000 1.994 139 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 139 L C 2.585 179.427 176.870 -0.047 0.000 1.071 139 L CA 2.082 56.831 54.840 -0.151 0.000 0.745 139 L CB -1.320 40.428 42.059 -0.520 0.000 0.892 139 L HN 0.682 nan 8.230 nan 0.000 0.431 140 G N -0.788 107.959 108.800 -0.088 0.000 2.446 140 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 140 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 140 G C 1.788 176.796 174.900 0.180 0.000 1.168 140 G CA 0.681 45.843 45.100 0.103 0.000 0.771 140 G HN 0.310 nan 8.290 nan 0.000 0.551 141 R N -0.257 120.388 120.500 0.241 0.000 2.193 141 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 141 R C 2.533 178.991 176.300 0.264 0.000 1.110 141 R CA 0.818 57.097 56.100 0.298 0.000 0.988 141 R CB -0.288 30.318 30.300 0.510 0.000 0.871 141 R HN 0.346 nan 8.270 nan 0.000 0.458 142 V N 1.216 121.301 119.914 0.285 0.000 2.379 142 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 142 V C 1.459 177.703 176.094 0.250 0.000 1.044 142 V CA 1.730 64.186 62.300 0.259 0.000 1.036 142 V CB -0.315 31.664 31.823 0.259 0.000 0.664 142 V HN 0.200 nan 8.190 nan 0.000 0.453 143 D N 0.193 120.733 120.400 0.232 0.000 2.178 143 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 143 D C 1.830 178.238 176.300 0.181 0.000 0.980 143 D CA 1.188 55.318 54.000 0.216 0.000 0.842 143 D CB -0.352 40.588 40.800 0.234 0.000 0.948 143 D HN 0.382 nan 8.370 nan 0.000 0.472 144 D N 0.420 120.922 120.400 0.170 0.000 2.221 144 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 144 D C 1.806 178.181 176.300 0.125 0.000 0.982 144 D CA 0.530 54.610 54.000 0.133 0.000 0.857 144 D CB -0.107 40.767 40.800 0.123 0.000 0.934 144 D HN 0.465 nan 8.370 nan 0.000 0.475 145 I N -3.225 117.439 120.570 0.156 0.000 3.884 145 I HA 0.253 4.423 4.170 -0.000 0.000 0.330 145 I C -0.213 176.067 176.117 0.271 0.000 1.451 145 I CA -0.264 61.139 61.300 0.173 0.000 1.165 145 I CB 0.210 38.289 38.000 0.131 0.000 1.097 145 I HN -0.306 nan 8.210 nan 0.000 0.404 146 S N -0.474 115.349 115.700 0.205 0.000 3.586 146 S HA -0.174 4.296 4.470 -0.000 0.000 0.309 146 S C -0.304 174.363 174.600 0.111 0.000 1.195 146 S CA 0.972 59.254 58.200 0.136 0.000 0.895 146 S CB -1.839 61.399 63.200 0.063 0.000 0.983 146 S HN 0.808 nan 8.310 nan 0.000 0.563 147 W N 1.015 122.350 121.300 0.059 0.000 2.655 147 W HA 0.574 5.234 4.660 0.000 0.000 0.358 147 W C 0.040 176.605 176.519 0.077 0.000 1.100 147 W CA -0.632 56.749 57.345 0.060 0.000 1.195 147 W CB 0.421 29.916 29.460 0.059 0.000 1.403 147 W HN -0.029 nan 8.180 nan 0.000 0.589 148 D N 0.796 121.370 120.400 0.290 0.000 2.402 148 D HA 0.134 4.774 4.640 -0.000 0.000 0.235 148 D C 1.385 177.817 176.300 0.219 0.000 1.226 148 D CA 0.349 54.474 54.000 0.207 0.000 0.918 148 D CB 0.985 41.868 40.800 0.139 0.000 1.043 148 D HN 0.562 nan 8.370 nan 0.000 0.506 149 G N 3.057 111.983 108.800 0.210 0.000 2.442 149 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 149 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 149 G C 1.427 176.392 174.900 0.107 0.000 1.141 149 G CA 0.766 45.960 45.100 0.156 0.000 0.763 149 G HN 0.578 nan 8.290 nan 0.000 0.554 150 G N 0.391 109.270 108.800 0.131 0.000 2.432 150 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.219 150 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.219 150 G C 1.641 176.592 174.900 0.085 0.000 1.135 150 G CA 0.995 46.156 45.100 0.103 0.000 0.767 150 G HN 0.374 nan 8.290 nan 0.000 0.550 151 E N -0.100 120.164 120.200 0.107 0.000 2.208 151 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 151 E C 2.412 179.067 176.600 0.092 0.000 0.988 151 E CA 0.221 56.681 56.400 0.100 0.000 0.828 151 E CB -0.241 29.534 29.700 0.126 0.000 0.763 151 E HN 0.451 nan 8.360 nan 0.000 0.478 152 L N 0.595 121.877 121.223 0.098 0.000 2.027 152 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 152 L C 2.204 179.096 176.870 0.037 0.000 1.074 152 L CA 1.234 56.116 54.840 0.071 0.000 0.745 152 L CB -0.600 41.503 42.059 0.075 0.000 0.898 152 L HN 0.106 nan 8.230 nan 0.000 0.433 153 L N 0.032 121.271 121.223 0.027 0.000 2.012 153 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 153 L C 2.779 179.657 176.870 0.013 0.000 1.073 153 L CA 2.074 56.917 54.840 0.005 0.000 0.748 153 L CB -0.820 41.234 42.059 -0.009 0.000 0.891 153 L HN 0.409 nan 8.230 nan 0.000 0.431 154 R N -0.436 120.080 120.500 0.027 0.000 2.083 154 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 154 R C 2.214 178.528 176.300 0.024 0.000 1.137 154 R CA 2.090 58.206 56.100 0.027 0.000 0.951 154 R CB -0.351 29.971 30.300 0.037 0.000 0.851 154 R HN 0.531 nan 8.270 nan 0.000 0.434 155 E N 0.078 120.296 120.200 0.030 0.000 2.110 155 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 155 E C 2.082 178.691 176.600 0.014 0.000 0.988 155 E CA 1.474 57.889 56.400 0.025 0.000 0.804 155 E CB -0.081 29.639 29.700 0.033 0.000 0.745 155 E HN 0.456 nan 8.360 nan 0.000 0.458 156 I N 0.333 120.909 120.570 0.008 0.000 2.202 156 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 156 I C 2.367 178.483 176.117 -0.003 0.000 1.091 156 I CA 0.679 61.979 61.300 -0.001 0.000 1.368 156 I CB -0.151 37.843 38.000 -0.009 0.000 1.058 156 I HN -0.028 nan 8.210 nan 0.000 0.410 157 V N 0.719 120.632 119.914 -0.001 0.000 2.295 157 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 157 V C 2.355 178.449 176.094 0.000 0.000 1.049 157 V CA 1.886 64.185 62.300 -0.002 0.000 1.024 157 V CB -0.649 31.173 31.823 -0.002 0.000 0.648 157 V HN 0.422 nan 8.190 nan 0.000 0.447 158 E N -0.427 119.777 120.200 0.005 0.000 2.077 158 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 158 E C 2.168 178.770 176.600 0.004 0.000 0.989 158 E CA 1.703 58.107 56.400 0.006 0.000 0.800 158 E CB -0.213 29.494 29.700 0.011 0.000 0.746 158 E HN 0.590 nan 8.360 nan 0.000 0.452 159 M N 0.705 120.307 119.600 0.003 0.000 2.099 159 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 159 M C 2.111 178.409 176.300 -0.003 0.000 1.067 159 M CA 1.548 56.849 55.300 0.001 0.000 1.124 159 M CB -0.034 32.567 32.600 0.001 0.000 1.353 159 M HN 0.068 nan 8.290 nan 0.000 0.410 160 I N 0.211 120.777 120.570 -0.006 0.000 2.361 160 I HA -0.315 3.855 4.170 -0.000 0.000 0.251 160 I C 2.400 178.512 176.117 -0.009 0.000 1.133 160 I CA 1.363 62.657 61.300 -0.010 0.000 1.413 160 I CB -0.351 37.641 38.000 -0.013 0.000 1.073 160 I HN 0.486 nan 8.210 nan 0.000 0.424 161 Q N -0.056 119.741 119.800 -0.005 0.000 2.049 161 Q HA -0.156 4.184 4.340 -0.000 0.000 0.198 161 Q C 2.427 178.426 176.000 -0.003 0.000 0.971 161 Q CA 1.942 57.743 55.803 -0.004 0.000 0.833 161 Q CB -0.112 28.625 28.738 -0.001 0.000 0.896 161 Q HN 0.584 nan 8.270 nan 0.000 0.434 162 V N -1.498 118.415 119.914 -0.001 0.000 2.667 162 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 162 V C 1.571 177.664 176.094 -0.002 0.000 1.065 162 V CA 1.234 63.534 62.300 -0.000 0.000 1.083 162 V CB -0.213 31.611 31.823 0.002 0.000 0.692 162 V HN 0.225 nan 8.190 nan 0.000 0.468 163 Q N 0.155 119.953 119.800 -0.004 0.000 2.360 163 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 163 Q C 0.875 176.870 176.000 -0.008 0.000 0.915 163 Q CA 0.863 56.663 55.803 -0.005 0.000 0.943 163 Q CB -0.196 28.539 28.738 -0.006 0.000 1.064 163 Q HN 0.929 nan 8.270 nan 0.000 0.511 164 D N 0.123 120.518 120.400 -0.008 0.000 2.708 164 D HA -0.179 4.461 4.640 -0.000 0.000 0.236 164 D C -1.036 175.255 176.300 -0.014 0.000 1.146 164 D CA 0.256 54.250 54.000 -0.010 0.000 0.662 164 D CB -1.057 39.738 40.800 -0.008 0.000 1.059 164 D HN 0.204 nan 8.370 nan 0.000 0.428 165 L N -0.435 120.778 121.223 -0.017 0.000 2.395 165 L HA 0.384 4.724 4.340 -0.000 0.000 0.269 165 L C -0.776 176.075 176.870 -0.031 0.000 1.133 165 L CA -1.714 53.112 54.840 -0.023 0.000 0.812 165 L CB 0.513 42.558 42.059 -0.023 0.000 1.125 165 L HN -0.050 nan 8.230 nan 0.000 0.452 166 P HA -0.033 nan 4.420 nan 0.000 0.227 166 P C 0.472 177.724 177.300 -0.080 0.000 1.161 166 P CA 0.189 63.257 63.100 -0.053 0.000 0.788 166 P CB 0.269 31.939 31.700 -0.052 0.000 0.822 167 V N 1.008 120.873 119.914 -0.081 0.000 2.928 167 V HA -0.083 4.037 4.120 -0.000 0.000 0.307 167 V C 0.352 176.381 176.094 -0.108 0.000 1.105 167 V CA 0.426 62.660 62.300 -0.111 0.000 1.223 167 V CB 0.046 31.826 31.823 -0.071 0.000 0.930 167 V HN 0.053 nan 8.190 nan 0.000 0.499 168 K N 4.688 124.993 120.400 -0.159 0.000 2.164 168 K HA 0.611 4.931 4.320 -0.000 0.000 0.258 168 K C -1.135 175.478 176.600 0.021 0.000 0.951 168 K CA -0.726 55.518 56.287 -0.072 0.000 0.844 168 K CB 2.059 34.505 32.500 -0.090 0.000 1.099 168 K HN 0.520 nan 8.250 nan 0.000 0.435 169 V N 4.298 124.224 119.914 0.020 0.000 2.394 169 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 169 V C -0.043 176.047 176.094 -0.007 0.000 1.031 169 V CA -0.680 61.628 62.300 0.013 0.000 0.881 169 V CB 1.012 32.828 31.823 -0.011 0.000 0.982 169 V HN 0.626 nan 8.190 nan 0.000 0.451 170 I N 4.191 124.750 120.570 -0.019 0.000 2.354 170 I HA 0.484 4.654 4.170 -0.000 0.000 0.286 170 I C 0.665 176.720 176.117 -0.102 0.000 1.007 170 I CA -0.514 60.724 61.300 -0.103 0.000 1.167 170 I CB 1.562 39.480 38.000 -0.137 0.000 1.320 170 I HN 0.693 nan 8.210 nan 0.000 0.458 171 A N 5.966 128.711 122.820 -0.125 0.000 2.438 171 A HA 0.642 4.962 4.320 -0.000 0.000 0.280 171 A C 0.339 177.817 177.584 -0.176 0.000 1.160 171 A CA -0.018 51.939 52.037 -0.134 0.000 0.821 171 A CB -0.075 18.847 19.000 -0.130 0.000 1.101 171 A HN 0.798 nan 8.150 nan 0.000 0.515 172 A N 2.182 124.884 122.820 -0.196 0.000 2.309 172 A HA 0.792 5.112 4.320 -0.000 0.000 0.317 172 A C 0.865 178.190 177.584 -0.431 0.000 1.134 172 A CA 0.095 51.945 52.037 -0.312 0.000 0.866 172 A CB 0.594 19.381 19.000 -0.355 0.000 1.329 172 A HN 2.222 nan 8.150 nan 0.000 0.477 173 S N -0.763 114.604 115.700 -0.555 0.000 3.706 173 S HA -0.108 4.362 4.470 -0.000 0.000 0.363 173 S C -0.032 174.393 174.600 -0.293 0.000 0.999 173 S CA 0.242 58.172 58.200 -0.451 0.000 1.143 173 S CB -1.712 61.210 63.200 -0.463 0.000 0.902 173 S HN 0.634 nan 8.310 nan 0.000 0.476 174 I N 2.638 123.071 120.570 -0.228 0.000 2.416 174 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 174 I C 1.563 177.690 176.117 0.018 0.000 1.051 174 I CA 0.127 61.345 61.300 -0.137 0.000 1.375 174 I CB 0.962 38.895 38.000 -0.110 0.000 1.407 174 I HN 0.386 nan 8.210 nan 0.000 0.516 175 R N 4.475 125.101 120.500 0.210 0.000 2.279 175 R HA 0.145 4.485 4.340 -0.000 0.000 0.195 175 R C -0.102 176.225 176.300 0.045 0.000 0.905 175 R CA 0.245 56.404 56.100 0.098 0.000 1.044 175 R CB 0.099 30.495 30.300 0.159 0.000 1.056 175 R HN 0.841 nan 8.270 nan 0.000 0.535 176 H N -4.317 114.774 119.070 0.033 0.000 3.017 176 H HA 0.378 4.934 4.556 0.000 0.000 0.346 176 H C -2.600 172.706 175.328 -0.036 0.000 1.286 176 H CA -1.859 54.156 56.048 -0.055 0.000 1.120 176 H CB 0.831 30.505 29.762 -0.146 0.000 1.860 176 H HN -0.359 nan 8.280 nan 0.000 0.542 177 P HA -0.174 nan 4.420 nan 0.000 0.217 177 P C 1.212 178.594 177.300 0.136 0.000 1.151 177 P CA 1.315 64.476 63.100 0.102 0.000 0.849 177 P CB 0.237 31.982 31.700 0.075 0.000 0.787 178 R N -1.747 118.925 120.500 0.286 0.000 2.235 178 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 178 R C 2.080 178.496 176.300 0.193 0.000 1.059 178 R CA 0.955 57.181 56.100 0.210 0.000 0.997 178 R CB -1.333 29.058 30.300 0.151 0.000 0.884 178 R HN 0.525 nan 8.270 nan 0.000 0.462 179 H N -0.494 118.567 119.070 -0.014 0.000 2.389 179 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 179 H C 1.953 177.227 175.328 -0.089 0.000 1.081 179 H CA 1.040 56.991 56.048 -0.161 0.000 1.345 179 H CB 0.518 30.042 29.762 -0.397 0.000 1.393 179 H HN -0.114 nan 8.280 nan 0.000 0.520 180 V N 0.016 119.961 119.914 0.051 0.000 2.307 180 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 180 V C 2.299 178.394 176.094 0.000 0.000 1.045 180 V CA 2.117 64.408 62.300 -0.016 0.000 1.024 180 V CB -0.558 31.228 31.823 -0.062 0.000 0.651 180 V HN 0.505 nan 8.190 nan 0.000 0.449 181 T N -0.592 113.978 114.554 0.026 0.000 2.684 181 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 181 T C 1.862 176.581 174.700 0.031 0.000 1.036 181 T CA 1.769 63.885 62.100 0.026 0.000 1.148 181 T CB -0.262 68.628 68.868 0.037 0.000 0.863 181 T HN 0.519 nan 8.240 nan 0.000 0.436 182 E N 0.625 120.857 120.200 0.054 0.000 2.058 182 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 182 E C 2.540 179.157 176.600 0.029 0.000 0.997 182 E CA 1.117 57.549 56.400 0.055 0.000 0.801 182 E CB -0.205 29.552 29.700 0.095 0.000 0.746 182 E HN 0.484 nan 8.360 nan 0.000 0.450 183 A N 1.175 124.003 122.820 0.013 0.000 1.902 183 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 183 A C 2.345 179.922 177.584 -0.011 0.000 1.181 183 A CA 1.831 53.861 52.037 -0.013 0.000 0.623 183 A CB -0.614 18.360 19.000 -0.043 0.000 0.818 183 A HN 0.345 nan 8.150 nan 0.000 0.443 184 A N -0.174 122.641 122.820 -0.009 0.000 1.858 184 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 184 A C 2.163 179.747 177.584 0.001 0.000 1.190 184 A CA 1.559 53.592 52.037 -0.007 0.000 0.617 184 A CB -0.685 18.311 19.000 -0.007 0.000 0.827 184 A HN 0.472 nan 8.150 nan 0.000 0.443 185 L N -0.728 120.500 121.223 0.008 0.000 2.131 185 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 185 L C 2.403 179.279 176.870 0.010 0.000 1.092 185 L CA 0.806 55.653 54.840 0.010 0.000 0.759 185 L CB -0.427 41.642 42.059 0.016 0.000 0.903 185 L HN 0.360 nan 8.230 nan 0.000 0.435 186 L N -0.689 120.540 121.223 0.010 0.000 2.291 186 L HA 0.007 4.347 4.340 -0.000 0.000 0.214 186 L C 1.484 178.356 176.870 0.004 0.000 1.120 186 L CA 0.897 55.742 54.840 0.009 0.000 0.799 186 L CB -0.350 41.715 42.059 0.010 0.000 0.925 186 L HN 0.520 nan 8.230 nan 0.000 0.446 187 G N -0.709 108.091 108.800 -0.000 0.000 2.154 187 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.186 187 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.186 187 G C 0.345 175.240 174.900 -0.008 0.000 1.000 187 G CA -0.214 44.885 45.100 -0.002 0.000 0.664 187 G HN 0.455 nan 8.290 nan 0.000 0.513 188 A N 0.068 122.879 122.820 -0.015 0.000 2.507 188 A HA 0.482 4.802 4.320 -0.000 0.000 0.235 188 A C 1.242 178.812 177.584 -0.024 0.000 1.070 188 A CA 1.036 53.058 52.037 -0.025 0.000 0.768 188 A CB 0.280 19.255 19.000 -0.041 0.000 1.011 188 A HN 0.269 nan 8.150 nan 0.000 0.502 189 D N 0.071 120.457 120.400 -0.024 0.000 2.240 189 D HA 0.152 4.792 4.640 -0.000 0.000 0.206 189 D C 0.223 176.498 176.300 -0.041 0.000 0.963 189 D CA 1.336 55.328 54.000 -0.013 0.000 0.863 189 D CB 0.176 40.983 40.800 0.011 0.000 0.973 189 D HN 0.526 nan 8.370 nan 0.000 0.501 190 I N -0.262 120.247 120.570 -0.101 0.000 2.913 190 I HA 0.436 4.606 4.170 -0.000 0.000 0.302 190 I C -1.240 174.750 176.117 -0.212 0.000 1.246 190 I CA -1.018 60.154 61.300 -0.214 0.000 1.010 190 I CB 2.628 40.337 38.000 -0.485 0.000 1.259 190 I HN -0.251 nan 8.210 nan 0.000 0.434 191 A N 2.234 124.931 122.820 -0.204 0.000 2.359 191 A HA 0.763 5.083 4.320 -0.000 0.000 0.303 191 A C -0.727 176.773 177.584 -0.141 0.000 1.066 191 A CA -0.550 51.389 52.037 -0.164 0.000 0.730 191 A CB 1.748 20.672 19.000 -0.128 0.000 1.211 191 A HN 0.603 nan 8.150 nan 0.000 0.439 192 T N 3.506 117.984 114.554 -0.127 0.000 2.823 192 T HA 0.732 5.082 4.350 -0.000 0.000 0.279 192 T C -0.384 174.298 174.700 -0.031 0.000 0.998 192 T CA -0.400 61.691 62.100 -0.015 0.000 0.994 192 T CB 0.258 69.123 68.868 -0.006 0.000 0.960 192 T HN 1.006 nan 8.240 nan 0.000 0.448 193 M N 3.499 123.126 119.600 0.046 0.000 2.622 193 M HA 0.688 5.168 4.480 -0.000 0.000 0.276 193 M C -3.141 173.223 176.300 0.107 0.000 1.265 193 M CA -2.354 52.964 55.300 0.030 0.000 0.850 193 M CB 1.647 34.237 32.600 -0.016 0.000 1.720 193 M HN 0.206 nan 8.290 nan 0.000 0.465 194 P HA 0.093 nan 4.420 nan 0.000 0.272 194 P C 0.031 177.437 177.300 0.178 0.000 1.240 194 P CA -0.103 63.063 63.100 0.110 0.000 0.791 194 P CB 0.254 32.000 31.700 0.078 0.000 0.978 195 H N 1.750 120.856 119.070 0.061 0.000 2.352 195 H HA -0.205 4.351 4.556 -0.000 0.000 0.299 195 H C 1.613 176.995 175.328 0.090 0.000 1.097 195 H CA 2.229 58.300 56.048 0.039 0.000 1.311 195 H CB -0.195 29.543 29.762 -0.041 0.000 1.377 195 H HN 0.404 nan 8.280 nan 0.000 0.504 196 A N 0.580 123.449 122.820 0.082 0.000 1.908 196 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 196 A C 2.855 180.460 177.584 0.035 0.000 1.181 196 A CA 1.805 53.860 52.037 0.031 0.000 0.627 196 A CB -0.934 18.113 19.000 0.078 0.000 0.818 196 A HN 0.322 nan 8.150 nan 0.000 0.445 197 V N -1.624 118.330 119.914 0.067 0.000 2.358 197 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 197 V C 2.249 178.390 176.094 0.079 0.000 1.047 197 V CA 1.953 64.289 62.300 0.061 0.000 1.035 197 V CB -0.911 30.936 31.823 0.039 0.000 0.658 197 V HN 0.608 nan 8.190 nan 0.000 0.452 198 F N 0.671 120.599 119.950 -0.036 0.000 2.126 198 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 198 F C 2.531 178.350 175.800 0.031 0.000 1.096 198 F CA 1.508 59.494 58.000 -0.024 0.000 1.255 198 F CB 0.025 38.952 39.000 -0.123 0.000 0.997 198 F HN 0.001 nan 8.300 nan 0.000 0.479 199 K N -0.208 120.285 120.400 0.155 0.000 2.211 199 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 199 K C 1.942 178.655 176.600 0.188 0.000 1.050 199 K CA 0.769 57.158 56.287 0.170 0.000 0.945 199 K CB -0.346 32.113 32.500 -0.069 0.000 0.732 199 K HN 0.336 nan 8.250 nan 0.000 0.451 200 Q N 0.686 120.562 119.800 0.126 0.000 2.137 200 Q HA 0.070 4.410 4.340 -0.000 0.000 0.198 200 Q C 2.249 178.307 176.000 0.097 0.000 0.960 200 Q CA 0.488 56.346 55.803 0.092 0.000 0.847 200 Q CB -0.173 28.603 28.738 0.064 0.000 0.915 200 Q HN 0.288 nan 8.270 nan 0.000 0.448 201 L N 0.077 121.364 121.223 0.106 0.000 2.054 201 L HA -0.266 4.073 4.340 -0.000 0.000 0.220 201 L C 2.156 179.076 176.870 0.084 0.000 1.081 201 L CA 1.319 56.205 54.840 0.077 0.000 0.780 201 L CB -0.712 41.377 42.059 0.050 0.000 0.893 201 L HN 0.240 nan 8.230 nan 0.000 0.438 202 L N -0.306 120.980 121.223 0.105 0.000 2.552 202 L HA 0.044 4.384 4.340 -0.000 0.000 0.227 202 L C 1.004 177.893 176.870 0.032 0.000 1.146 202 L CA 0.964 55.820 54.840 0.028 0.000 0.858 202 L CB -0.362 41.644 42.059 -0.087 0.000 0.969 202 L HN 0.042 nan 8.230 nan 0.000 0.451 203 K N 0.030 120.467 120.400 0.062 0.000 2.249 203 K HA 0.305 4.625 4.320 -0.000 0.000 0.280 203 K C -0.658 176.009 176.600 0.111 0.000 1.033 203 K CA -0.322 56.002 56.287 0.063 0.000 0.946 203 K CB 0.660 33.184 32.500 0.041 0.000 1.005 203 K HN 0.043 nan 8.250 nan 0.000 0.469 204 H N 2.906 121.971 119.070 -0.009 0.000 3.129 204 H HA 0.100 4.656 4.556 -0.000 0.000 0.342 204 H C -2.477 172.844 175.328 -0.011 0.000 1.092 204 H CA -1.551 54.492 56.048 -0.010 0.000 1.310 204 H CB 2.190 31.944 29.762 -0.013 0.000 1.932 204 H HN 0.288 nan 8.280 nan 0.000 0.507 205 P HA -0.088 nan 4.420 nan 0.000 0.215 205 P C 1.803 179.170 177.300 0.112 0.000 1.157 205 P CA 0.974 64.063 63.100 -0.019 0.000 0.868 205 P CB 0.413 32.047 31.700 -0.110 0.000 0.788 206 L N -1.597 119.805 121.223 0.299 0.000 2.265 206 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 206 L C 2.157 179.094 176.870 0.111 0.000 1.117 206 L CA 1.399 56.357 54.840 0.196 0.000 0.782 206 L CB -1.225 40.949 42.059 0.191 0.000 0.914 206 L HN 0.085 nan 8.230 nan 0.000 0.441 207 T N -0.894 113.741 114.554 0.135 0.000 2.732 207 T HA -0.143 4.207 4.350 -0.000 0.000 0.261 207 T C 1.431 176.148 174.700 0.029 0.000 1.040 207 T CA 1.379 63.506 62.100 0.045 0.000 1.145 207 T CB -0.191 68.703 68.868 0.042 0.000 0.866 207 T HN 0.366 nan 8.240 nan 0.000 0.427 208 D N 2.022 122.445 120.400 0.037 0.000 2.104 208 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 208 D C 2.181 178.489 176.300 0.013 0.000 0.994 208 D CA 1.241 55.252 54.000 0.018 0.000 0.830 208 D CB -0.589 40.221 40.800 0.016 0.000 0.959 208 D HN 0.548 nan 8.370 nan 0.000 0.452 209 I N -1.149 119.433 120.570 0.020 0.000 2.567 209 I HA -0.022 4.148 4.170 -0.000 0.000 0.257 209 I C 2.071 178.194 176.117 0.009 0.000 1.184 209 I CA 1.692 63.001 61.300 0.014 0.000 1.451 209 I CB -0.615 37.396 38.000 0.018 0.000 1.089 209 I HN -0.131 nan 8.210 nan 0.000 0.441 210 G N 1.573 110.379 108.800 0.009 0.000 2.813 210 G HA2 0.255 4.215 3.960 -0.000 0.000 0.209 210 G HA3 0.255 4.215 3.960 -0.000 0.000 0.209 210 G C 0.739 175.636 174.900 -0.005 0.000 1.150 210 G CA -0.079 45.021 45.100 -0.000 0.000 0.785 210 G HN 0.278 nan 8.290 nan 0.000 0.535 211 L N 0.000 121.221 121.223 -0.004 0.000 2.949 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 211 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 211 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502