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 1qpr_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLSDWELAAA RAAIARGLDE DLRYGPDVTT LATVPASATT TASLVTREAG DATA SEQUENCE VVAGLDVALL TLNEVLGTNG YRVLDRVEDG ARVPPGEALM TLEAQTRGLL DATA SEQUENCE TAERTMLNLV GHLSGIATAT AAWVDAVRGT KAKIRDTRKT LPGLRALQKY DATA SEQUENCE AVRTGGGVNH RLGLGDAALI KDNHVAAAGS VVDALRAVRN AAPDLPCEVE DATA SEQUENCE VDSLEQLDAV LPEKPELILL DNFAVWQTQT AVQRRDSRAP TVMLESSGGL DATA SEQUENCE SLQTAATYAE TGVDYLAVGA LTHSVRVLDI GLDM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 2 G C 0.000 174.909 174.900 0.014 0.000 0.946 2 G CA 0.000 45.137 45.100 0.061 0.000 0.502 3 L N 2.866 124.008 121.223 -0.135 0.000 2.417 3 L HA 0.513 4.843 4.340 -0.016 0.000 0.268 3 L C 1.353 178.169 176.870 -0.091 0.000 1.158 3 L CA -0.258 54.433 54.840 -0.249 0.000 0.819 3 L CB 1.472 43.322 42.059 -0.349 0.000 1.112 3 L HN 0.545 nan 8.230 nan 0.000 0.458 4 S N 0.201 115.871 115.700 -0.051 0.000 2.671 4 S HA 0.161 4.621 4.470 -0.016 0.000 0.272 4 S C 0.655 175.271 174.600 0.026 0.000 1.174 4 S CA -0.721 57.499 58.200 0.033 0.000 1.004 4 S CB 0.973 64.245 63.200 0.120 0.000 1.077 4 S HN 0.637 nan 8.310 nan 0.000 0.553 5 D N 0.535 120.985 120.400 0.084 0.000 2.097 5 D HA -0.107 4.523 4.640 -0.016 0.000 0.195 5 D C 1.729 178.114 176.300 0.141 0.000 0.989 5 D CA 1.467 55.521 54.000 0.091 0.000 0.827 5 D CB -0.275 40.584 40.800 0.098 0.000 0.966 5 D HN 0.862 nan 8.370 nan 0.000 0.456 6 W N 2.289 123.577 121.300 -0.019 0.000 2.678 6 W HA 0.054 4.712 4.660 -0.003 0.000 0.256 6 W C 1.267 177.770 176.519 -0.027 0.000 1.280 6 W CA 0.350 57.684 57.345 -0.018 0.000 1.345 6 W CB -0.321 29.134 29.460 -0.008 0.000 1.118 6 W HN -0.025 nan 8.180 nan 0.000 0.629 7 E N 0.838 120.823 120.200 -0.358 0.000 2.076 7 E HA -0.174 4.166 4.350 -0.016 0.000 0.190 7 E C 2.207 178.612 176.600 -0.324 0.000 0.979 7 E CA 1.106 57.198 56.400 -0.513 0.000 0.807 7 E CB -0.333 29.133 29.700 -0.390 0.000 0.761 7 E HN 0.027 nan 8.360 nan 0.000 0.454 8 L N 0.776 121.882 121.223 -0.194 0.000 2.046 8 L HA -0.123 4.207 4.340 -0.016 0.000 0.208 8 L C 2.151 178.960 176.870 -0.102 0.000 1.077 8 L CA 1.871 56.630 54.840 -0.135 0.000 0.747 8 L CB -0.703 41.310 42.059 -0.076 0.000 0.896 8 L HN 0.067 nan 8.230 nan 0.000 0.432 9 A N -1.199 121.581 122.820 -0.067 0.000 1.969 9 A HA -0.039 4.271 4.320 -0.016 0.000 0.218 9 A C 2.420 179.963 177.584 -0.069 0.000 1.169 9 A CA 1.492 53.511 52.037 -0.030 0.000 0.635 9 A CB -0.838 18.187 19.000 0.043 0.000 0.810 9 A HN 0.462 nan 8.150 nan 0.000 0.445 10 A N -0.012 122.714 122.820 -0.158 0.000 1.898 10 A HA 0.207 4.517 4.320 -0.016 0.000 0.216 10 A C 2.508 179.995 177.584 -0.163 0.000 1.181 10 A CA 1.935 53.847 52.037 -0.208 0.000 0.620 10 A CB -1.026 17.716 19.000 -0.431 0.000 0.819 10 A HN 0.978 nan 8.150 nan 0.000 0.442 11 A N -0.054 122.662 122.820 -0.173 0.000 1.858 11 A HA -0.190 4.121 4.320 -0.016 0.000 0.216 11 A C 2.248 179.778 177.584 -0.090 0.000 1.190 11 A CA 1.617 53.574 52.037 -0.134 0.000 0.617 11 A CB -0.545 18.366 19.000 -0.149 0.000 0.827 11 A HN 0.535 nan 8.150 nan 0.000 0.443 12 R N -0.633 119.822 120.500 -0.075 0.000 2.091 12 R HA -0.149 4.182 4.340 -0.016 0.000 0.238 12 R C 2.456 178.731 176.300 -0.042 0.000 1.136 12 R CA 1.324 57.395 56.100 -0.049 0.000 0.959 12 R CB -0.504 29.775 30.300 -0.034 0.000 0.856 12 R HN 0.537 nan 8.270 nan 0.000 0.437 13 A N 1.029 123.823 122.820 -0.044 0.000 1.930 13 A HA -0.075 4.235 4.320 -0.016 0.000 0.217 13 A C 2.338 179.897 177.584 -0.040 0.000 1.175 13 A CA 1.599 53.616 52.037 -0.034 0.000 0.627 13 A CB -0.493 18.491 19.000 -0.027 0.000 0.815 13 A HN 0.406 nan 8.150 nan 0.000 0.443 14 A N 0.454 123.241 122.820 -0.056 0.000 1.873 14 A HA -0.006 4.304 4.320 -0.016 0.000 0.215 14 A C 2.106 179.662 177.584 -0.047 0.000 1.186 14 A CA 1.560 53.564 52.037 -0.056 0.000 0.616 14 A CB -0.730 18.227 19.000 -0.071 0.000 0.823 14 A HN 1.086 nan 8.150 nan 0.000 0.442 15 I N -1.531 119.010 120.570 -0.047 0.000 2.361 15 I HA -0.042 4.118 4.170 -0.016 0.000 0.251 15 I C 2.236 178.334 176.117 -0.031 0.000 1.133 15 I CA 1.728 63.005 61.300 -0.039 0.000 1.413 15 I CB -0.539 37.436 38.000 -0.041 0.000 1.073 15 I HN 0.160 nan 8.210 nan 0.000 0.424 16 A N 1.333 124.135 122.820 -0.029 0.000 1.898 16 A HA -0.125 4.185 4.320 -0.016 0.000 0.216 16 A C 2.485 180.055 177.584 -0.023 0.000 1.181 16 A CA 1.664 53.687 52.037 -0.024 0.000 0.620 16 A CB -0.663 18.324 19.000 -0.021 0.000 0.819 16 A HN 0.530 nan 8.150 nan 0.000 0.442 17 R N -0.818 119.667 120.500 -0.025 0.000 2.092 17 R HA -0.073 4.257 4.340 -0.016 0.000 0.231 17 R C 2.405 178.693 176.300 -0.020 0.000 1.119 17 R CA 1.044 57.130 56.100 -0.023 0.000 0.970 17 R CB -0.619 29.666 30.300 -0.025 0.000 0.864 17 R HN 0.522 nan 8.270 nan 0.000 0.440 18 G N 1.514 110.301 108.800 -0.022 0.000 2.433 18 G HA2 -0.234 3.717 3.960 -0.016 0.000 0.216 18 G HA3 -0.234 3.717 3.960 -0.016 0.000 0.216 18 G C 1.463 176.358 174.900 -0.008 0.000 1.186 18 G CA 0.492 45.582 45.100 -0.017 0.000 0.779 18 G HN 0.113 nan 8.290 nan 0.000 0.543 19 L N 0.437 121.652 121.223 -0.013 0.000 2.079 19 L HA -0.086 4.244 4.340 -0.016 0.000 0.210 19 L C 2.536 179.401 176.870 -0.009 0.000 1.081 19 L CA 1.565 56.400 54.840 -0.009 0.000 0.752 19 L CB -0.405 41.646 42.059 -0.014 0.000 0.896 19 L HN 0.271 nan 8.230 nan 0.000 0.433 20 D N 0.031 120.420 120.400 -0.017 0.000 2.144 20 D HA -0.202 4.428 4.640 -0.016 0.000 0.199 20 D C 2.014 178.297 176.300 -0.028 0.000 0.984 20 D CA 1.159 55.141 54.000 -0.030 0.000 0.834 20 D CB 0.164 40.942 40.800 -0.037 0.000 0.955 20 D HN 0.300 nan 8.370 nan 0.000 0.465 21 E N -0.273 119.928 120.200 0.001 0.000 2.110 21 E HA -0.160 4.181 4.350 -0.016 0.000 0.193 21 E C 1.497 178.158 176.600 0.103 0.000 0.988 21 E CA 1.069 57.495 56.400 0.043 0.000 0.804 21 E CB 0.021 29.749 29.700 0.047 0.000 0.745 21 E HN 0.334 nan 8.360 nan 0.000 0.458 22 D N 0.315 120.756 120.400 0.068 0.000 2.117 22 D HA -0.070 4.560 4.640 -0.016 0.000 0.198 22 D C 1.728 178.088 176.300 0.099 0.000 0.982 22 D CA 0.858 54.911 54.000 0.087 0.000 0.828 22 D CB 0.122 40.948 40.800 0.042 0.000 0.967 22 D HN 0.120 nan 8.370 nan 0.000 0.464 23 L N 0.497 121.742 121.223 0.037 0.000 2.567 23 L HA 0.151 4.481 4.340 -0.016 0.000 0.225 23 L C 2.105 178.943 176.870 -0.054 0.000 1.119 23 L CA -0.012 54.835 54.840 0.010 0.000 0.871 23 L CB -0.063 41.992 42.059 -0.007 0.000 1.036 23 L HN -0.008 nan 8.230 nan 0.000 0.459 24 R N -0.514 119.888 120.500 -0.163 0.000 2.328 24 R HA -0.147 4.183 4.340 -0.016 0.000 0.207 24 R C 0.799 176.775 176.300 -0.540 0.000 1.056 24 R CA 1.251 57.130 56.100 -0.369 0.000 1.016 24 R CB -0.417 29.599 30.300 -0.474 0.000 0.872 24 R HN 0.313 nan 8.270 nan 0.000 0.471 25 Y N 0.469 120.766 120.300 -0.005 0.000 2.458 25 Y HA 0.418 4.959 4.550 -0.016 0.000 0.256 25 Y C 1.084 176.981 175.900 -0.004 0.000 1.159 25 Y CA 0.325 58.423 58.100 -0.004 0.000 1.261 25 Y CB 1.157 39.614 38.460 -0.004 0.000 1.119 25 Y HN 0.393 nan 8.280 nan 0.000 0.524 26 G N 0.212 109.051 108.800 0.064 0.000 2.353 26 G HA2 0.053 4.003 3.960 -0.016 0.000 0.424 26 G HA3 0.053 4.003 3.960 -0.016 0.000 0.424 26 G C -3.063 171.863 174.900 0.042 0.000 1.320 26 G CA -1.284 43.845 45.100 0.048 0.000 0.995 26 G HN -0.143 nan 8.290 nan 0.000 0.580 27 P HA 0.334 nan 4.420 nan 0.000 0.279 27 P C -0.750 176.567 177.300 0.029 0.000 1.282 27 P CA -0.293 62.821 63.100 0.023 0.000 0.788 27 P CB 0.806 32.515 31.700 0.015 0.000 1.139 28 D N 0.288 120.701 120.400 0.022 0.000 2.541 28 D HA -0.027 4.603 4.640 -0.016 0.000 0.231 28 D C 1.373 177.683 176.300 0.016 0.000 1.163 28 D CA -0.029 53.983 54.000 0.020 0.000 1.077 28 D CB -0.611 40.197 40.800 0.015 0.000 1.110 28 D HN -0.002 nan 8.370 nan 0.000 0.499 29 V N 3.594 123.519 119.914 0.019 0.000 2.282 29 V HA -0.297 3.813 4.120 -0.016 0.000 0.249 29 V C 2.290 178.389 176.094 0.010 0.000 1.057 29 V CA 3.154 65.463 62.300 0.014 0.000 1.032 29 V CB -0.676 31.156 31.823 0.015 0.000 0.645 29 V HN 0.737 nan 8.190 nan 0.000 0.447 30 T N -2.781 111.778 114.554 0.009 0.000 2.821 30 T HA -0.193 4.148 4.350 -0.016 0.000 0.267 30 T C 1.831 176.534 174.700 0.005 0.000 1.046 30 T CA 2.343 64.446 62.100 0.006 0.000 1.139 30 T CB -0.799 68.072 68.868 0.003 0.000 0.871 30 T HN 0.571 nan 8.240 nan 0.000 0.454 31 T N 2.059 116.617 114.554 0.006 0.000 2.812 31 T HA 0.103 4.443 4.350 -0.016 0.000 0.264 31 T C 1.805 176.509 174.700 0.006 0.000 1.042 31 T CA 0.988 63.091 62.100 0.006 0.000 1.140 31 T CB -0.417 68.454 68.868 0.006 0.000 0.870 31 T HN 0.149 nan 8.240 nan 0.000 0.445 32 L N 1.295 122.522 121.223 0.007 0.000 2.042 32 L HA 0.008 4.338 4.340 -0.016 0.000 0.210 32 L C 2.710 179.584 176.870 0.006 0.000 1.076 32 L CA 1.581 56.426 54.840 0.007 0.000 0.749 32 L CB -1.220 40.844 42.059 0.008 0.000 0.893 32 L HN 0.255 nan 8.230 nan 0.000 0.432 33 A N -1.593 121.230 122.820 0.006 0.000 1.970 33 A HA -0.118 4.193 4.320 -0.016 0.000 0.216 33 A C 2.285 179.872 177.584 0.004 0.000 1.170 33 A CA 1.757 53.797 52.037 0.005 0.000 0.645 33 A CB -0.694 18.309 19.000 0.005 0.000 0.816 33 A HN 0.508 nan 8.150 nan 0.000 0.447 34 T N -3.873 110.683 114.554 0.004 0.000 3.037 34 T HA 0.305 4.645 4.350 -0.016 0.000 0.252 34 T C 0.421 175.124 174.700 0.004 0.000 1.073 34 T CA 0.601 62.703 62.100 0.004 0.000 1.091 34 T CB -0.186 68.684 68.868 0.003 0.000 0.935 34 T HN 0.677 nan 8.240 nan 0.000 0.488 35 V N 3.481 123.398 119.914 0.005 0.000 2.487 35 V HA 0.630 4.740 4.120 -0.016 0.000 0.298 35 V C -2.896 173.201 176.094 0.006 0.000 1.028 35 V CA -2.764 59.539 62.300 0.005 0.000 0.860 35 V CB 2.186 34.012 31.823 0.006 0.000 0.991 35 V HN 0.086 nan 8.190 nan 0.000 0.427 36 P HA 0.199 nan 4.420 nan 0.000 0.272 36 P C 0.615 177.919 177.300 0.008 0.000 1.223 36 P CA 0.201 63.305 63.100 0.006 0.000 0.784 36 P CB 1.548 33.251 31.700 0.006 0.000 0.923 37 A N 2.620 125.445 122.820 0.008 0.000 1.972 37 A HA -0.159 4.152 4.320 -0.016 0.000 0.219 37 A C 2.031 179.621 177.584 0.010 0.000 1.169 37 A CA 2.105 54.147 52.037 0.009 0.000 0.635 37 A CB -1.476 17.529 19.000 0.008 0.000 0.810 37 A HN 0.660 nan 8.150 nan 0.000 0.446 38 S N -0.519 115.186 115.700 0.009 0.000 2.603 38 S HA 0.509 4.969 4.470 -0.016 0.000 0.220 38 S C 0.945 175.551 174.600 0.010 0.000 0.967 38 S CA 0.243 58.449 58.200 0.009 0.000 0.920 38 S CB -0.662 62.543 63.200 0.007 0.000 0.773 38 S HN 0.845 nan 8.310 nan 0.000 0.529 39 A N 1.208 124.034 122.820 0.011 0.000 2.466 39 A HA 0.532 4.842 4.320 -0.016 0.000 0.238 39 A C 0.330 177.923 177.584 0.014 0.000 1.074 39 A CA 0.183 52.227 52.037 0.011 0.000 0.774 39 A CB 0.066 19.072 19.000 0.010 0.000 1.015 39 A HN 0.338 nan 8.150 nan 0.000 0.498 40 T N 0.736 115.299 114.554 0.015 0.000 3.041 40 T HA 0.657 4.997 4.350 -0.016 0.000 0.321 40 T C -0.539 174.172 174.700 0.018 0.000 1.184 40 T CA 0.006 62.117 62.100 0.019 0.000 1.050 40 T CB 1.708 70.588 68.868 0.019 0.000 1.159 40 T HN 1.066 nan 8.240 nan 0.000 0.469 41 T N -0.089 114.477 114.554 0.020 0.000 2.812 41 T HA 0.728 5.069 4.350 -0.016 0.000 0.294 41 T C -0.843 173.870 174.700 0.022 0.000 1.159 41 T CA -0.893 61.218 62.100 0.017 0.000 1.008 41 T CB 1.803 70.679 68.868 0.013 0.000 1.289 41 T HN 0.410 nan 8.240 nan 0.000 0.514 42 T N 1.156 115.721 114.554 0.018 0.000 2.779 42 T HA 0.775 5.115 4.350 -0.016 0.000 0.280 42 T C -0.455 174.254 174.700 0.015 0.000 0.987 42 T CA -0.515 61.597 62.100 0.020 0.000 0.966 42 T CB 1.084 69.963 68.868 0.018 0.000 0.933 42 T HN 1.015 nan 8.240 nan 0.000 0.442 43 A N 2.461 125.289 122.820 0.014 0.000 2.479 43 A HA 0.914 5.224 4.320 -0.016 0.000 0.296 43 A C -0.572 177.016 177.584 0.006 0.000 1.121 43 A CA -0.774 51.267 52.037 0.007 0.000 0.743 43 A CB 1.738 20.739 19.000 0.001 0.000 1.323 43 A HN 0.655 nan 8.150 nan 0.000 0.415 44 S N 0.128 115.830 115.700 0.003 0.000 2.547 44 S HA 0.546 5.006 4.470 -0.016 0.000 0.281 44 S C -0.953 173.646 174.600 -0.001 0.000 1.118 44 S CA -0.483 57.719 58.200 0.003 0.000 0.947 44 S CB 1.179 64.383 63.200 0.006 0.000 1.053 44 S HN 0.552 nan 8.310 nan 0.000 0.482 45 L N 3.366 124.588 121.223 -0.002 0.000 2.283 45 L HA 0.520 4.851 4.340 -0.016 0.000 0.287 45 L C -0.118 176.753 176.870 0.001 0.000 1.073 45 L CA -0.575 54.263 54.840 -0.003 0.000 0.822 45 L CB 0.677 42.733 42.059 -0.005 0.000 1.186 45 L HN 0.441 nan 8.230 nan 0.000 0.436 46 V N 1.702 121.617 119.914 0.002 0.000 2.604 46 V HA 0.569 4.679 4.120 -0.016 0.000 0.305 46 V C 0.299 176.394 176.094 0.003 0.000 1.043 46 V CA -0.389 61.913 62.300 0.003 0.000 0.888 46 V CB 2.075 33.900 31.823 0.003 0.000 0.995 46 V HN 0.764 nan 8.190 nan 0.000 0.429 47 T N 3.398 117.954 114.554 0.004 0.000 2.851 47 T HA 0.419 4.759 4.350 -0.016 0.000 0.298 47 T C 0.653 175.355 174.700 0.003 0.000 0.977 47 T CA -0.417 61.685 62.100 0.003 0.000 1.126 47 T CB 0.997 69.867 68.868 0.003 0.000 0.916 47 T HN 0.782 nan 8.240 nan 0.000 0.529 48 R N 0.857 121.358 120.500 0.003 0.000 2.310 48 R HA 0.180 4.510 4.340 -0.016 0.000 0.202 48 R C 0.886 177.187 176.300 0.002 0.000 0.933 48 R CA 0.258 56.359 56.100 0.002 0.000 1.054 48 R CB 0.042 30.344 30.300 0.003 0.000 0.985 48 R HN 0.921 nan 8.270 nan 0.000 0.489 49 E N -1.885 118.316 120.200 0.001 0.000 2.454 49 E HA 0.634 4.974 4.350 -0.016 0.000 0.279 49 E C -1.402 175.198 176.600 -0.000 0.000 1.029 49 E CA -1.255 55.145 56.400 0.000 0.000 0.831 49 E CB 0.968 30.668 29.700 0.000 0.000 1.405 49 E HN -0.083 nan 8.360 nan 0.000 0.463 50 A N -0.019 122.800 122.820 -0.002 0.000 2.293 50 A HA 0.855 5.165 4.320 -0.016 0.000 0.302 50 A C 0.293 177.875 177.584 -0.003 0.000 1.119 50 A CA 0.399 52.434 52.037 -0.002 0.000 0.823 50 A CB 0.839 19.837 19.000 -0.004 0.000 1.097 50 A HN 0.949 nan 8.150 nan 0.000 0.491 51 G N -1.177 107.621 108.800 -0.003 0.000 2.323 51 G HA2 0.480 4.430 3.960 -0.016 0.000 0.291 51 G HA3 0.480 4.430 3.960 -0.016 0.000 0.291 51 G C -1.671 173.226 174.900 -0.005 0.000 1.278 51 G CA -0.100 44.998 45.100 -0.005 0.000 0.860 51 G HN 1.144 nan 8.290 nan 0.000 0.504 52 V N 0.194 120.103 119.914 -0.008 0.000 2.483 52 V HA 0.650 4.761 4.120 -0.016 0.000 0.295 52 V C 0.309 176.396 176.094 -0.011 0.000 1.035 52 V CA -0.727 61.567 62.300 -0.010 0.000 0.896 52 V CB 1.358 33.171 31.823 -0.016 0.000 0.986 52 V HN 0.998 nan 8.190 nan 0.000 0.447 53 V N 4.912 124.823 119.914 -0.005 0.000 2.567 53 V HA 0.928 5.039 4.120 -0.016 0.000 0.289 53 V C 0.134 176.232 176.094 0.007 0.000 1.049 53 V CA 0.277 62.580 62.300 0.004 0.000 0.969 53 V CB 1.237 33.067 31.823 0.012 0.000 0.995 53 V HN 1.223 nan 8.190 nan 0.000 0.471 54 A N 4.133 126.968 122.820 0.025 0.000 2.574 54 A HA 0.754 5.064 4.320 -0.016 0.000 0.297 54 A C 0.455 178.111 177.584 0.120 0.000 1.062 54 A CA 0.003 52.077 52.037 0.062 0.000 0.686 54 A CB 1.397 20.395 19.000 -0.005 0.000 1.285 54 A HN 2.409 nan 8.150 nan 0.000 0.403 55 G N -0.057 108.873 108.800 0.218 0.000 2.131 55 G HA2 -0.099 3.852 3.960 -0.016 0.000 0.223 55 G HA3 -0.099 3.852 3.960 -0.016 0.000 0.223 55 G C 0.596 175.533 174.900 0.062 0.000 0.990 55 G CA 0.439 45.626 45.100 0.144 0.000 0.671 55 G HN 1.128 nan 8.290 nan 0.000 0.521 56 L N 1.118 122.379 121.223 0.064 0.000 2.083 56 L HA 0.046 4.376 4.340 -0.016 0.000 0.209 56 L C 2.376 179.252 176.870 0.010 0.000 1.083 56 L CA 2.439 57.297 54.840 0.031 0.000 0.752 56 L CB -0.535 41.546 42.059 0.038 0.000 0.899 56 L HN 0.321 nan 8.230 nan 0.000 0.433 57 D N -1.065 119.337 120.400 0.005 0.000 2.178 57 D HA -0.124 4.507 4.640 -0.016 0.000 0.201 57 D C 2.314 178.589 176.300 -0.041 0.000 0.980 57 D CA 1.008 54.996 54.000 -0.020 0.000 0.842 57 D CB 0.026 40.796 40.800 -0.050 0.000 0.948 57 D HN 0.192 nan 8.370 nan 0.000 0.472 58 V N 1.477 121.360 119.914 -0.051 0.000 2.490 58 V HA -0.204 3.906 4.120 -0.016 0.000 0.250 58 V C 2.542 178.606 176.094 -0.051 0.000 1.061 58 V CA 1.530 63.796 62.300 -0.058 0.000 1.064 58 V CB -0.688 31.105 31.823 -0.051 0.000 0.670 58 V HN 0.163 nan 8.190 nan 0.000 0.461 59 A N -0.015 122.778 122.820 -0.045 0.000 1.902 59 A HA -0.132 4.178 4.320 -0.016 0.000 0.217 59 A C 2.078 179.595 177.584 -0.111 0.000 1.181 59 A CA 1.544 53.541 52.037 -0.067 0.000 0.623 59 A CB -0.490 18.478 19.000 -0.053 0.000 0.818 59 A HN 0.395 nan 8.150 nan 0.000 0.443 60 L N -0.224 120.950 121.223 -0.082 0.000 2.083 60 L HA -0.100 4.230 4.340 -0.016 0.000 0.209 60 L C 2.433 179.271 176.870 -0.053 0.000 1.083 60 L CA 1.348 56.141 54.840 -0.079 0.000 0.752 60 L CB -1.184 40.899 42.059 0.040 0.000 0.899 60 L HN 0.372 nan 8.230 nan 0.000 0.433 61 L N -1.500 119.701 121.223 -0.037 0.000 2.141 61 L HA -0.161 4.169 4.340 -0.016 0.000 0.209 61 L C 2.273 179.118 176.870 -0.042 0.000 1.094 61 L CA 1.060 55.885 54.840 -0.025 0.000 0.763 61 L CB -0.847 41.189 42.059 -0.038 0.000 0.908 61 L HN 0.248 nan 8.230 nan 0.000 0.437 62 T N 0.063 114.574 114.554 -0.071 0.000 2.821 62 T HA -0.097 4.243 4.350 -0.016 0.000 0.267 62 T C 1.882 176.526 174.700 -0.093 0.000 1.046 62 T CA 0.841 62.898 62.100 -0.073 0.000 1.139 62 T CB -0.014 68.810 68.868 -0.073 0.000 0.871 62 T HN 0.019 nan 8.240 nan 0.000 0.454 63 L N 1.858 122.974 121.223 -0.178 0.000 2.072 63 L HA 0.069 4.400 4.340 -0.016 0.000 0.205 63 L C 2.205 179.045 176.870 -0.050 0.000 1.079 63 L CA 1.399 56.081 54.840 -0.264 0.000 0.752 63 L CB -1.409 40.165 42.059 -0.808 0.000 0.906 63 L HN 0.174 nan 8.230 nan 0.000 0.436 64 N N -0.148 118.584 118.700 0.054 0.000 2.149 64 N HA -0.229 4.502 4.740 -0.016 0.000 0.188 64 N C 1.861 177.415 175.510 0.074 0.000 1.019 64 N CA 1.136 54.283 53.050 0.161 0.000 0.857 64 N CB -0.044 38.516 38.487 0.120 0.000 0.997 64 N HN 0.327 nan 8.380 nan 0.000 0.426 65 E N 0.268 120.484 120.200 0.025 0.000 2.072 65 E HA -0.013 4.327 4.350 -0.016 0.000 0.190 65 E C 1.755 178.362 176.600 0.012 0.000 0.982 65 E CA 0.624 57.031 56.400 0.011 0.000 0.803 65 E CB 0.032 29.728 29.700 -0.007 0.000 0.755 65 E HN 0.088 nan 8.360 nan 0.000 0.453 66 V N -0.021 119.896 119.914 0.005 0.000 2.500 66 V HA -0.057 4.053 4.120 -0.016 0.000 0.243 66 V C 2.087 178.198 176.094 0.028 0.000 1.039 66 V CA 1.233 63.536 62.300 0.006 0.000 1.053 66 V CB -0.194 31.621 31.823 -0.013 0.000 0.695 66 V HN 0.246 nan 8.190 nan 0.000 0.463 67 L N -0.436 120.822 121.223 0.057 0.000 2.515 67 L HA 0.549 4.879 4.340 -0.016 0.000 0.223 67 L C 1.055 177.993 176.870 0.114 0.000 1.079 67 L CA 0.672 55.572 54.840 0.099 0.000 0.857 67 L CB -0.037 42.122 42.059 0.167 0.000 1.050 67 L HN 0.504 nan 8.230 nan 0.000 0.476 68 G N -0.099 108.774 108.800 0.122 0.000 2.692 68 G HA2 -0.226 3.724 3.960 -0.016 0.000 0.686 68 G HA3 -0.226 3.724 3.960 -0.016 0.000 0.686 68 G C 0.390 175.356 174.900 0.110 0.000 1.243 68 G CA -0.267 44.887 45.100 0.089 0.000 0.782 68 G HN -0.008 nan 8.290 nan 0.000 0.625 69 T N 0.715 115.299 114.554 0.049 0.000 2.685 69 T HA -0.177 4.163 4.350 -0.016 0.000 0.268 69 T C 1.777 176.352 174.700 -0.208 0.000 1.034 69 T CA 1.889 63.968 62.100 -0.036 0.000 1.149 69 T CB -0.189 68.658 68.868 -0.035 0.000 0.860 69 T HN 0.589 nan 8.240 nan 0.000 0.449 70 N N 0.755 119.381 118.700 -0.124 0.000 2.322 70 N HA 0.196 4.926 4.740 -0.016 0.000 0.216 70 N C 1.331 176.777 175.510 -0.107 0.000 1.144 70 N CA 0.080 53.043 53.050 -0.144 0.000 0.830 70 N CB 0.347 38.787 38.487 -0.078 0.000 1.034 70 N HN 0.497 nan 8.380 nan 0.000 0.484 71 G N -0.384 108.375 108.800 -0.067 0.000 3.126 71 G HA2 0.102 4.053 3.960 -0.016 0.000 0.224 71 G HA3 0.102 4.053 3.960 -0.016 0.000 0.224 71 G C -0.037 174.941 174.900 0.131 0.000 1.142 71 G CA 0.126 45.261 45.100 0.058 0.000 0.759 71 G HN 0.361 nan 8.290 nan 0.000 0.550 72 Y N -2.201 118.098 120.300 -0.001 0.000 2.670 72 Y HA 0.802 5.342 4.550 -0.017 0.000 0.334 72 Y C -0.982 174.918 175.900 -0.000 0.000 1.185 72 Y CA -2.247 55.852 58.100 -0.001 0.000 1.053 72 Y CB 1.137 39.597 38.460 -0.001 0.000 1.298 72 Y HN -0.084 nan 8.280 nan 0.000 0.459 73 R N 1.347 121.908 120.500 0.101 0.000 2.575 73 R HA 0.743 5.073 4.340 -0.016 0.000 0.293 73 R C -2.184 174.202 176.300 0.143 0.000 0.983 73 R CA -0.925 55.193 56.100 0.031 0.000 0.887 73 R CB 2.238 32.541 30.300 0.006 0.000 1.184 73 R HN 0.740 nan 8.270 nan 0.000 0.445 74 V N 6.750 126.736 119.914 0.121 0.000 2.353 74 V HA 0.116 4.227 4.120 -0.016 0.000 0.264 74 V C 0.770 176.901 176.094 0.060 0.000 1.049 74 V CA -0.441 61.928 62.300 0.116 0.000 0.896 74 V CB 1.254 33.149 31.823 0.121 0.000 1.025 74 V HN 0.746 nan 8.190 nan 0.000 0.475 75 L N 2.542 123.796 121.223 0.051 0.000 2.313 75 L HA 0.307 4.637 4.340 -0.016 0.000 0.214 75 L C 0.647 177.534 176.870 0.028 0.000 1.119 75 L CA 1.161 56.021 54.840 0.033 0.000 0.809 75 L CB -0.969 41.108 42.059 0.029 0.000 0.933 75 L HN 0.726 nan 8.230 nan 0.000 0.449 76 D N -1.276 119.143 120.400 0.032 0.000 2.720 76 D HA 0.413 5.044 4.640 -0.016 0.000 0.239 76 D C -0.925 175.392 176.300 0.029 0.000 1.218 76 D CA -0.479 53.537 54.000 0.027 0.000 0.748 76 D CB 1.577 42.389 40.800 0.021 0.000 1.387 76 D HN 0.115 nan 8.370 nan 0.000 0.438 77 R N 0.213 120.729 120.500 0.026 0.000 2.692 77 R HA 0.785 5.116 4.340 -0.016 0.000 0.269 77 R C -1.762 174.552 176.300 0.023 0.000 1.030 77 R CA -0.923 55.193 56.100 0.026 0.000 0.882 77 R CB 0.915 31.235 30.300 0.032 0.000 1.250 77 R HN 0.127 nan 8.270 nan 0.000 0.465 78 V N 0.971 120.899 119.914 0.022 0.000 2.966 78 V HA 0.342 4.452 4.120 -0.016 0.000 0.317 78 V C -0.259 175.850 176.094 0.025 0.000 1.070 78 V CA -0.692 61.621 62.300 0.020 0.000 1.008 78 V CB 1.930 33.763 31.823 0.017 0.000 1.070 78 V HN 0.711 nan 8.190 nan 0.000 0.457 79 E N 1.485 121.700 120.200 0.025 0.000 2.313 79 E HA 0.267 4.608 4.350 -0.016 0.000 0.272 79 E C -0.926 175.694 176.600 0.033 0.000 1.038 79 E CA -0.563 55.856 56.400 0.031 0.000 0.863 79 E CB 0.891 30.608 29.700 0.027 0.000 1.060 79 E HN 0.550 nan 8.360 nan 0.000 0.402 80 D N 0.062 120.492 120.400 0.050 0.000 2.458 80 D HA 0.275 4.905 4.640 -0.016 0.000 0.243 80 D C 1.083 177.394 176.300 0.018 0.000 1.146 80 D CA 1.429 55.461 54.000 0.053 0.000 0.877 80 D CB 0.580 41.451 40.800 0.117 0.000 1.176 80 D HN 0.635 nan 8.370 nan 0.000 0.461 81 G N 1.354 110.151 108.800 -0.005 0.000 2.176 81 G HA2 -0.130 3.820 3.960 -0.016 0.000 0.232 81 G HA3 -0.130 3.820 3.960 -0.016 0.000 0.232 81 G C 0.409 175.304 174.900 -0.009 0.000 0.986 81 G CA 0.077 45.163 45.100 -0.023 0.000 0.643 81 G HN 0.814 nan 8.290 nan 0.000 0.522 82 A N 0.741 123.561 122.820 0.001 0.000 2.409 82 A HA 0.687 4.997 4.320 -0.016 0.000 0.262 82 A C 0.788 178.372 177.584 -0.000 0.000 1.113 82 A CA -0.131 51.907 52.037 0.003 0.000 0.790 82 A CB 0.381 19.386 19.000 0.008 0.000 1.046 82 A HN 0.296 nan 8.150 nan 0.000 0.496 83 R N 1.406 121.906 120.500 -0.001 0.000 2.340 83 R HA 0.462 4.792 4.340 -0.016 0.000 0.300 83 R C -1.037 175.264 176.300 0.000 0.000 1.069 83 R CA -0.101 55.998 56.100 -0.001 0.000 0.984 83 R CB 1.031 31.330 30.300 -0.001 0.000 1.003 83 R HN 0.466 nan 8.270 nan 0.000 0.459 84 V N 6.413 126.327 119.914 -0.000 0.000 2.760 84 V HA 0.427 4.537 4.120 -0.016 0.000 0.309 84 V C -2.136 173.958 176.094 0.000 0.000 1.077 84 V CA -1.813 60.487 62.300 0.001 0.000 0.910 84 V CB 2.881 34.706 31.823 0.003 0.000 1.008 84 V HN 0.697 nan 8.190 nan 0.000 0.424 85 P HA 0.450 nan 4.420 nan 0.000 0.280 85 P C -2.977 174.324 177.300 0.001 0.000 1.272 85 P CA -2.328 60.772 63.100 0.000 0.000 0.819 85 P CB 0.705 32.406 31.700 0.000 0.000 1.122 86 P HA 0.092 nan 4.420 nan 0.000 0.268 86 P C 0.961 178.262 177.300 0.001 0.000 1.205 86 P CA 1.287 64.387 63.100 0.001 0.000 0.771 86 P CB -0.201 31.499 31.700 0.000 0.000 0.858 87 G N 0.836 109.637 108.800 0.002 0.000 2.184 87 G HA2 -0.267 3.683 3.960 -0.016 0.000 0.264 87 G HA3 -0.267 3.683 3.960 -0.016 0.000 0.264 87 G C 0.236 175.138 174.900 0.003 0.000 0.975 87 G CA 0.065 45.167 45.100 0.002 0.000 0.642 87 G HN 0.596 nan 8.290 nan 0.000 0.536 88 E N 0.854 121.056 120.200 0.003 0.000 2.316 88 E HA 0.631 4.971 4.350 -0.016 0.000 0.275 88 E C 0.560 177.163 176.600 0.005 0.000 1.029 88 E CA 0.393 56.795 56.400 0.005 0.000 0.871 88 E CB 0.741 30.444 29.700 0.005 0.000 1.022 88 E HN 0.917 nan 8.360 nan 0.000 0.418 89 A N 5.952 128.776 122.820 0.006 0.000 2.343 89 A HA 0.229 4.540 4.320 -0.016 0.000 0.305 89 A C 0.803 178.392 177.584 0.009 0.000 1.308 89 A CA -0.313 51.728 52.037 0.007 0.000 0.949 89 A CB -0.205 18.799 19.000 0.008 0.000 1.148 89 A HN 0.846 nan 8.150 nan 0.000 0.545 90 L N 1.715 122.944 121.223 0.009 0.000 2.217 90 L HA 0.136 4.467 4.340 -0.016 0.000 0.211 90 L C 0.979 177.857 176.870 0.013 0.000 1.107 90 L CA 0.822 55.669 54.840 0.011 0.000 0.783 90 L CB -0.298 41.767 42.059 0.010 0.000 0.919 90 L HN 0.779 nan 8.230 nan 0.000 0.442 91 M N -0.901 118.706 119.600 0.012 0.000 2.346 91 M HA 0.280 4.750 4.480 -0.016 0.000 0.287 91 M C -1.651 174.658 176.300 0.014 0.000 1.100 91 M CA -0.132 55.177 55.300 0.015 0.000 0.950 91 M CB 2.272 34.879 32.600 0.011 0.000 1.815 91 M HN -0.294 nan 8.290 nan 0.000 0.497 92 T N 5.481 120.048 114.554 0.022 0.000 2.792 92 T HA 0.732 5.072 4.350 -0.016 0.000 0.280 92 T C -0.780 173.942 174.700 0.037 0.000 0.990 92 T CA -0.458 61.656 62.100 0.023 0.000 0.960 92 T CB 0.938 69.818 68.868 0.021 0.000 0.939 92 T HN 0.522 nan 8.240 nan 0.000 0.439 93 L N 2.034 123.279 121.223 0.037 0.000 2.279 93 L HA 0.713 5.043 4.340 -0.016 0.000 0.262 93 L C 0.008 176.914 176.870 0.061 0.000 1.019 93 L CA -1.020 53.859 54.840 0.065 0.000 0.823 93 L CB 1.907 43.996 42.059 0.050 0.000 1.358 93 L HN 0.505 nan 8.230 nan 0.000 0.432 94 E N 0.575 120.827 120.200 0.088 0.000 2.241 94 E HA 0.770 5.110 4.350 -0.016 0.000 0.263 94 E C -1.686 174.974 176.600 0.100 0.000 0.882 94 E CA -0.454 55.987 56.400 0.068 0.000 0.769 94 E CB 2.052 31.783 29.700 0.052 0.000 1.185 94 E HN 0.712 nan 8.360 nan 0.000 0.415 95 A N 3.665 126.532 122.820 0.078 0.000 2.586 95 A HA 0.276 4.586 4.320 -0.016 0.000 0.290 95 A C -1.272 176.347 177.584 0.058 0.000 1.086 95 A CA -0.772 51.324 52.037 0.097 0.000 0.665 95 A CB 1.539 20.610 19.000 0.118 0.000 1.279 95 A HN 0.598 nan 8.150 nan 0.000 0.423 96 Q N 0.554 120.389 119.800 0.058 0.000 2.263 96 Q HA 0.113 4.443 4.340 -0.016 0.000 0.289 96 Q C 0.474 176.490 176.000 0.026 0.000 1.061 96 Q CA 0.939 56.764 55.803 0.037 0.000 0.927 96 Q CB 0.440 29.200 28.738 0.037 0.000 1.154 96 Q HN 0.776 nan 8.270 nan 0.000 0.378 97 T N 4.652 119.218 114.554 0.019 0.000 2.720 97 T HA -0.186 4.154 4.350 -0.016 0.000 0.268 97 T C 1.513 176.218 174.700 0.008 0.000 1.037 97 T CA 1.595 63.702 62.100 0.012 0.000 1.144 97 T CB -0.032 68.843 68.868 0.010 0.000 0.864 97 T HN 0.607 nan 8.240 nan 0.000 0.444 98 R N 0.444 120.950 120.500 0.010 0.000 2.091 98 R HA -0.055 4.276 4.340 -0.016 0.000 0.238 98 R C 2.943 179.246 176.300 0.005 0.000 1.136 98 R CA 1.386 57.490 56.100 0.008 0.000 0.959 98 R CB -0.784 29.521 30.300 0.009 0.000 0.856 98 R HN 0.480 nan 8.270 nan 0.000 0.437 99 G N 0.968 109.773 108.800 0.008 0.000 2.418 99 G HA2 -0.230 3.720 3.960 -0.016 0.000 0.217 99 G HA3 -0.230 3.720 3.960 -0.016 0.000 0.217 99 G C 1.440 176.332 174.900 -0.012 0.000 1.158 99 G CA 0.453 45.555 45.100 0.003 0.000 0.771 99 G HN 0.132 nan 8.290 nan 0.000 0.545 100 L N -0.448 120.767 121.223 -0.013 0.000 2.027 100 L HA -0.033 4.298 4.340 -0.016 0.000 0.206 100 L C 2.739 179.598 176.870 -0.019 0.000 1.074 100 L CA 0.357 55.181 54.840 -0.025 0.000 0.745 100 L CB -0.368 41.680 42.059 -0.018 0.000 0.898 100 L HN 0.132 nan 8.230 nan 0.000 0.433 101 L N -0.685 120.533 121.223 -0.009 0.000 2.201 101 L HA -0.147 4.183 4.340 -0.016 0.000 0.212 101 L C 2.501 179.367 176.870 -0.006 0.000 1.105 101 L CA 1.757 56.593 54.840 -0.006 0.000 0.775 101 L CB -1.212 40.846 42.059 -0.002 0.000 0.913 101 L HN 0.205 nan 8.230 nan 0.000 0.440 102 T N -0.962 113.588 114.554 -0.006 0.000 2.852 102 T HA -0.011 4.329 4.350 -0.016 0.000 0.256 102 T C 1.907 176.601 174.700 -0.010 0.000 1.038 102 T CA 1.065 63.162 62.100 -0.003 0.000 1.141 102 T CB -0.135 68.733 68.868 -0.000 0.000 0.869 102 T HN 0.355 nan 8.240 nan 0.000 0.439 103 A N 1.271 124.079 122.820 -0.020 0.000 2.014 103 A HA -0.032 4.279 4.320 -0.016 0.000 0.218 103 A C 2.050 179.615 177.584 -0.032 0.000 1.163 103 A CA 1.663 53.681 52.037 -0.032 0.000 0.652 103 A CB -0.583 18.385 19.000 -0.052 0.000 0.808 103 A HN 0.624 nan 8.150 nan 0.000 0.449 104 E N -0.082 120.102 120.200 -0.027 0.000 2.110 104 E HA -0.379 3.961 4.350 -0.016 0.000 0.225 104 E C 2.201 178.791 176.600 -0.017 0.000 1.063 104 E CA 2.180 58.566 56.400 -0.023 0.000 0.906 104 E CB -0.169 29.522 29.700 -0.015 0.000 0.795 104 E HN 0.438 nan 8.360 nan 0.000 0.479 105 R N 0.044 120.538 120.500 -0.011 0.000 2.073 105 R HA -0.091 4.240 4.340 -0.016 0.000 0.234 105 R C 2.358 178.653 176.300 -0.008 0.000 1.134 105 R CA 2.473 58.569 56.100 -0.006 0.000 0.952 105 R CB -1.087 29.212 30.300 -0.002 0.000 0.850 105 R HN 0.263 nan 8.270 nan 0.000 0.433 106 T N 1.464 116.011 114.554 -0.012 0.000 2.684 106 T HA -0.206 4.135 4.350 -0.016 0.000 0.267 106 T C 1.723 176.411 174.700 -0.020 0.000 1.036 106 T CA 1.918 64.008 62.100 -0.016 0.000 1.148 106 T CB -0.305 68.551 68.868 -0.020 0.000 0.863 106 T HN 0.508 nan 8.240 nan 0.000 0.436 107 M N 0.220 119.804 119.600 -0.026 0.000 2.132 107 M HA -0.013 4.457 4.480 -0.016 0.000 0.263 107 M C 1.902 178.193 176.300 -0.016 0.000 1.065 107 M CA 1.578 56.860 55.300 -0.030 0.000 1.122 107 M CB -0.345 32.226 32.600 -0.050 0.000 1.365 107 M HN 0.095 nan 8.290 nan 0.000 0.411 108 L N 1.843 123.059 121.223 -0.011 0.000 2.093 108 L HA -0.107 4.224 4.340 -0.016 0.000 0.208 108 L C 2.172 179.050 176.870 0.013 0.000 1.085 108 L CA 1.626 56.466 54.840 0.000 0.000 0.755 108 L CB -1.459 40.599 42.059 -0.001 0.000 0.904 108 L HN 0.413 nan 8.230 nan 0.000 0.435 109 N N -0.801 117.905 118.700 0.010 0.000 2.120 109 N HA -0.156 4.574 4.740 -0.016 0.000 0.188 109 N C 1.755 177.289 175.510 0.040 0.000 1.024 109 N CA 0.919 53.981 53.050 0.021 0.000 0.852 109 N CB -0.267 38.221 38.487 0.002 0.000 1.003 109 N HN 0.132 nan 8.380 nan 0.000 0.424 110 L N 0.671 121.907 121.223 0.022 0.000 2.044 110 L HA -0.021 4.309 4.340 -0.016 0.000 0.205 110 L C 2.203 179.116 176.870 0.071 0.000 1.075 110 L CA 0.969 55.831 54.840 0.037 0.000 0.747 110 L CB -1.124 40.937 42.059 0.003 0.000 0.903 110 L HN -0.048 nan 8.230 nan 0.000 0.435 111 V N -0.225 119.715 119.914 0.044 0.000 2.490 111 V HA -0.165 3.945 4.120 -0.016 0.000 0.250 111 V C 2.556 178.679 176.094 0.049 0.000 1.061 111 V CA 1.589 63.916 62.300 0.044 0.000 1.064 111 V CB -1.211 30.626 31.823 0.023 0.000 0.670 111 V HN 0.554 nan 8.190 nan 0.000 0.461 112 G N -1.160 107.672 108.800 0.053 0.000 2.403 112 G HA2 -0.268 3.682 3.960 -0.016 0.000 0.216 112 G HA3 -0.268 3.682 3.960 -0.016 0.000 0.216 112 G C 1.410 176.344 174.900 0.057 0.000 1.154 112 G CA 0.995 46.122 45.100 0.046 0.000 0.784 112 G HN 0.625 nan 8.290 nan 0.000 0.538 113 H N 0.631 119.705 119.070 0.006 0.000 2.276 113 H HA 0.100 4.646 4.556 -0.017 0.000 0.301 113 H C 2.544 177.877 175.328 0.009 0.000 1.073 113 H CA 1.452 57.504 56.048 0.007 0.000 1.311 113 H CB -0.275 29.490 29.762 0.004 0.000 1.379 113 H HN 0.209 nan 8.280 nan 0.000 0.494 114 L N -0.514 120.757 121.223 0.081 0.000 2.131 114 L HA -0.151 4.179 4.340 -0.016 0.000 0.210 114 L C 2.496 179.350 176.870 -0.027 0.000 1.092 114 L CA 1.273 56.131 54.840 0.030 0.000 0.759 114 L CB -0.427 41.704 42.059 0.120 0.000 0.903 114 L HN 0.262 nan 8.230 nan 0.000 0.435 115 S N 0.104 115.796 115.700 -0.014 0.000 2.406 115 S HA -0.048 4.412 4.470 -0.016 0.000 0.228 115 S C 2.077 176.647 174.600 -0.049 0.000 1.020 115 S CA 0.989 59.176 58.200 -0.021 0.000 0.965 115 S CB -0.300 62.899 63.200 -0.002 0.000 0.798 115 S HN 0.593 nan 8.310 nan 0.000 0.488 116 G N 1.703 110.456 108.800 -0.078 0.000 2.422 116 G HA2 -0.134 3.816 3.960 -0.016 0.000 0.218 116 G HA3 -0.134 3.816 3.960 -0.016 0.000 0.218 116 G C 1.303 176.138 174.900 -0.109 0.000 1.146 116 G CA 0.575 45.620 45.100 -0.092 0.000 0.769 116 G HN 0.480 nan 8.290 nan 0.000 0.547 117 I N 1.112 121.585 120.570 -0.162 0.000 2.233 117 I HA -0.087 4.073 4.170 -0.016 0.000 0.243 117 I C 3.264 179.331 176.117 -0.084 0.000 1.093 117 I CA 0.899 62.114 61.300 -0.142 0.000 1.380 117 I CB -0.220 37.679 38.000 -0.169 0.000 1.067 117 I HN 0.230 nan 8.210 nan 0.000 0.413 118 A N 0.350 123.122 122.820 -0.080 0.000 1.972 118 A HA -0.178 4.132 4.320 -0.016 0.000 0.219 118 A C 2.357 179.922 177.584 -0.031 0.000 1.169 118 A CA 2.290 54.287 52.037 -0.068 0.000 0.635 118 A CB -0.984 17.968 19.000 -0.080 0.000 0.810 118 A HN 0.378 nan 8.150 nan 0.000 0.446 119 T N 0.100 114.640 114.554 -0.024 0.000 2.777 119 T HA 0.046 4.386 4.350 -0.016 0.000 0.266 119 T C 2.241 176.957 174.700 0.026 0.000 1.040 119 T CA 1.414 63.512 62.100 -0.004 0.000 1.141 119 T CB -0.368 68.494 68.868 -0.009 0.000 0.868 119 T HN 0.581 nan 8.240 nan 0.000 0.444 120 A N 1.421 124.263 122.820 0.037 0.000 1.855 120 A HA -0.108 4.203 4.320 -0.016 0.000 0.215 120 A C 2.561 180.281 177.584 0.226 0.000 1.191 120 A CA 2.057 54.168 52.037 0.123 0.000 0.613 120 A CB -1.367 17.694 19.000 0.103 0.000 0.829 120 A HN 0.440 nan 8.150 nan 0.000 0.442 121 T N 0.579 115.199 114.554 0.110 0.000 2.653 121 T HA -0.174 4.167 4.350 -0.016 0.000 0.268 121 T C 2.173 176.960 174.700 0.145 0.000 1.035 121 T CA 2.029 64.185 62.100 0.093 0.000 1.154 121 T CB -0.556 68.304 68.868 -0.014 0.000 0.862 121 T HN 0.630 nan 8.240 nan 0.000 0.441 122 A N 1.258 124.127 122.820 0.082 0.000 1.933 122 A HA 0.133 4.443 4.320 -0.016 0.000 0.218 122 A C 2.643 180.273 177.584 0.077 0.000 1.175 122 A CA 1.907 53.981 52.037 0.062 0.000 0.628 122 A CB -1.076 17.939 19.000 0.024 0.000 0.814 122 A HN 0.532 nan 8.150 nan 0.000 0.444 123 A N -1.148 121.722 122.820 0.083 0.000 1.877 123 A HA -0.166 4.144 4.320 -0.016 0.000 0.216 123 A C 1.951 179.535 177.584 0.000 0.000 1.186 123 A CA 1.490 53.532 52.037 0.007 0.000 0.620 123 A CB -0.970 18.004 19.000 -0.043 0.000 0.822 123 A HN 0.726 nan 8.150 nan 0.000 0.443 124 W N -0.258 121.030 121.300 -0.019 0.000 2.338 124 W HA -0.125 4.526 4.660 -0.014 0.000 0.304 124 W C 2.296 178.812 176.519 -0.005 0.000 1.212 124 W CA 1.532 58.870 57.345 -0.013 0.000 1.264 124 W CB -0.653 28.795 29.460 -0.020 0.000 1.142 124 W HN 0.134 nan 8.180 nan 0.000 0.512 125 V N 0.211 120.260 119.914 0.226 0.000 2.515 125 V HA -0.268 3.843 4.120 -0.016 0.000 0.250 125 V C 1.701 177.840 176.094 0.075 0.000 1.058 125 V CA 2.072 64.450 62.300 0.129 0.000 1.064 125 V CB -0.717 31.158 31.823 0.086 0.000 0.675 125 V HN 0.077 nan 8.190 nan 0.000 0.461 126 D N 0.374 120.803 120.400 0.049 0.000 2.149 126 D HA -0.028 4.602 4.640 -0.016 0.000 0.201 126 D C 2.266 178.568 176.300 0.004 0.000 0.972 126 D CA 1.411 55.421 54.000 0.016 0.000 0.835 126 D CB -0.261 40.537 40.800 -0.003 0.000 0.966 126 D HN 0.410 nan 8.370 nan 0.000 0.476 127 A N 0.818 123.630 122.820 -0.013 0.000 1.908 127 A HA -0.148 4.163 4.320 -0.016 0.000 0.218 127 A C 2.069 179.659 177.584 0.010 0.000 1.181 127 A CA 1.822 53.837 52.037 -0.038 0.000 0.627 127 A CB -0.562 18.364 19.000 -0.123 0.000 0.818 127 A HN 0.250 nan 8.150 nan 0.000 0.445 128 V N -2.048 117.898 119.914 0.053 0.000 3.331 128 V HA 0.336 4.447 4.120 -0.016 0.000 0.332 128 V C 0.549 176.670 176.094 0.045 0.000 1.341 128 V CA -0.103 62.237 62.300 0.065 0.000 1.218 128 V CB -1.290 30.597 31.823 0.107 0.000 1.152 128 V HN 0.466 nan 8.190 nan 0.000 0.445 129 R N 0.890 121.408 120.500 0.030 0.000 2.643 129 R HA 0.495 4.825 4.340 -0.016 0.000 0.270 129 R C 1.323 177.633 176.300 0.015 0.000 1.061 129 R CA 1.101 57.214 56.100 0.021 0.000 1.107 129 R CB 0.418 30.726 30.300 0.014 0.000 0.999 129 R HN 0.907 nan 8.270 nan 0.000 0.460 130 G N 1.441 110.247 108.800 0.011 0.000 2.143 130 G HA2 -0.250 3.701 3.960 -0.016 0.000 0.248 130 G HA3 -0.250 3.701 3.960 -0.016 0.000 0.248 130 G C 0.018 174.922 174.900 0.007 0.000 0.991 130 G CA 0.504 45.608 45.100 0.007 0.000 0.689 130 G HN 0.693 nan 8.290 nan 0.000 0.522 131 T N -1.181 113.379 114.554 0.010 0.000 2.907 131 T HA 0.588 4.928 4.350 -0.016 0.000 0.290 131 T C 1.278 175.975 174.700 -0.004 0.000 1.066 131 T CA -0.028 62.077 62.100 0.008 0.000 1.012 131 T CB 1.325 70.207 68.868 0.023 0.000 1.184 131 T HN 0.363 nan 8.240 nan 0.000 0.522 132 K N 0.290 120.678 120.400 -0.020 0.000 2.374 132 K HA 0.542 4.853 4.320 -0.016 0.000 0.196 132 K C 0.630 177.186 176.600 -0.073 0.000 1.023 132 K CA -0.284 55.976 56.287 -0.045 0.000 1.103 132 K CB 0.395 32.859 32.500 -0.059 0.000 0.848 132 K HN 0.417 nan 8.250 nan 0.000 0.528 133 A N 1.994 124.787 122.820 -0.045 0.000 2.477 133 A HA 0.227 4.538 4.320 -0.016 0.000 0.246 133 A C -0.759 176.825 177.584 0.000 0.000 1.078 133 A CA -0.146 51.863 52.037 -0.046 0.000 0.770 133 A CB 0.210 19.223 19.000 0.022 0.000 1.011 133 A HN 0.314 nan 8.150 nan 0.000 0.494 134 K N 1.615 122.025 120.400 0.017 0.000 2.156 134 K HA 0.557 4.868 4.320 -0.016 0.000 0.254 134 K C -0.550 176.163 176.600 0.188 0.000 0.950 134 K CA -0.443 55.922 56.287 0.129 0.000 0.849 134 K CB 1.511 34.147 32.500 0.227 0.000 1.100 134 K HN 0.538 nan 8.250 nan 0.000 0.434 135 I N 3.156 123.796 120.570 0.117 0.000 2.365 135 I HA 0.333 4.493 4.170 -0.016 0.000 0.291 135 I C 0.254 176.368 176.117 -0.005 0.000 1.004 135 I CA -0.327 61.001 61.300 0.047 0.000 1.311 135 I CB 0.869 38.887 38.000 0.030 0.000 1.401 135 I HN 0.495 nan 8.210 nan 0.000 0.491 136 R N 3.603 124.068 120.500 -0.059 0.000 2.854 136 R HA 0.463 4.793 4.340 -0.016 0.000 0.271 136 R C -0.886 175.348 176.300 -0.110 0.000 0.994 136 R CA -0.850 55.199 56.100 -0.085 0.000 0.945 136 R CB 2.070 32.293 30.300 -0.129 0.000 1.194 136 R HN 0.584 nan 8.270 nan 0.000 0.476 137 D N -0.435 119.922 120.400 -0.071 0.000 2.539 137 D HA 0.387 5.017 4.640 -0.016 0.000 0.280 137 D C 0.347 176.609 176.300 -0.062 0.000 1.208 137 D CA -0.368 53.576 54.000 -0.092 0.000 1.088 137 D CB 0.371 41.128 40.800 -0.072 0.000 1.149 137 D HN 0.556 nan 8.370 nan 0.000 0.596 138 T N -4.532 109.973 114.554 -0.082 0.000 2.626 138 T HA 0.481 4.821 4.350 -0.016 0.000 0.279 138 T C 0.326 174.985 174.700 -0.068 0.000 0.983 138 T CA -0.980 61.052 62.100 -0.113 0.000 1.059 138 T CB 1.152 69.959 68.868 -0.101 0.000 1.396 138 T HN 0.281 nan 8.240 nan 0.000 0.519 139 R N 0.128 120.585 120.500 -0.072 0.000 2.427 139 R HA 0.225 4.555 4.340 -0.016 0.000 0.262 139 R C 0.207 176.507 176.300 0.000 0.000 0.943 139 R CA -0.128 55.955 56.100 -0.027 0.000 1.081 139 R CB 0.141 30.418 30.300 -0.037 0.000 1.166 139 R HN 0.452 nan 8.270 nan 0.000 0.534 140 K N 2.038 122.446 120.400 0.014 0.000 2.737 140 K HA 0.041 4.351 4.320 -0.016 0.000 0.251 140 K C 0.042 176.689 176.600 0.079 0.000 1.280 140 K CA 0.128 56.451 56.287 0.060 0.000 1.219 140 K CB 0.203 32.790 32.500 0.145 0.000 1.587 140 K HN 0.091 nan 8.250 nan 0.000 0.279 141 T N -2.235 112.350 114.554 0.052 0.000 2.948 141 T HA 0.398 4.738 4.350 -0.016 0.000 0.285 141 T C 0.042 174.772 174.700 0.051 0.000 1.019 141 T CA -1.145 60.990 62.100 0.057 0.000 1.013 141 T CB 1.296 70.193 68.868 0.048 0.000 1.117 141 T HN -0.070 nan 8.240 nan 0.000 0.533 142 L N 2.703 123.954 121.223 0.047 0.000 2.326 142 L HA 0.420 4.750 4.340 -0.016 0.000 0.278 142 L C -1.956 174.918 176.870 0.006 0.000 1.092 142 L CA -2.446 52.405 54.840 0.019 0.000 0.810 142 L CB 0.457 42.511 42.059 -0.008 0.000 1.153 142 L HN 0.599 nan 8.230 nan 0.000 0.439 143 P HA 0.098 nan 4.420 nan 0.000 0.262 143 P C 0.713 178.009 177.300 -0.007 0.000 1.199 143 P CA 0.641 63.745 63.100 0.005 0.000 0.763 143 P CB 0.717 32.419 31.700 0.004 0.000 0.790 144 G N 2.953 111.753 108.800 -0.000 0.000 2.194 144 G HA2 -0.240 3.710 3.960 -0.016 0.000 0.236 144 G HA3 -0.240 3.710 3.960 -0.016 0.000 0.236 144 G C 0.425 175.297 174.900 -0.046 0.000 0.987 144 G CA 0.056 45.145 45.100 -0.017 0.000 0.635 144 G HN 0.499 nan 8.290 nan 0.000 0.520 145 L N 0.033 121.231 121.223 -0.041 0.000 3.016 145 L HA 0.390 4.720 4.340 -0.016 0.000 0.267 145 L C 2.192 179.041 176.870 -0.036 0.000 1.182 145 L CA 0.242 55.048 54.840 -0.056 0.000 0.997 145 L CB 0.270 42.290 42.059 -0.064 0.000 1.354 145 L HN 0.230 nan 8.230 nan 0.000 0.569 146 R N 1.592 122.081 120.500 -0.019 0.000 2.083 146 R HA -0.198 4.133 4.340 -0.016 0.000 0.237 146 R C 2.227 178.505 176.300 -0.037 0.000 1.137 146 R CA 1.931 58.039 56.100 0.014 0.000 0.951 146 R CB -0.103 30.248 30.300 0.084 0.000 0.851 146 R HN 0.345 nan 8.270 nan 0.000 0.434 147 A N 0.690 123.377 122.820 -0.221 0.000 1.972 147 A HA -0.080 4.230 4.320 -0.016 0.000 0.219 147 A C 2.151 179.613 177.584 -0.205 0.000 1.169 147 A CA 1.125 52.915 52.037 -0.411 0.000 0.635 147 A CB -0.340 17.940 19.000 -1.199 0.000 0.810 147 A HN 0.369 nan 8.150 nan 0.000 0.446 148 L N -1.266 119.873 121.223 -0.139 0.000 2.095 148 L HA -0.156 4.175 4.340 -0.016 0.000 0.204 148 L C 2.810 179.740 176.870 0.101 0.000 1.080 148 L CA 1.094 55.926 54.840 -0.013 0.000 0.759 148 L CB -0.632 41.406 42.059 -0.037 0.000 0.914 148 L HN 0.442 nan 8.230 nan 0.000 0.439 149 Q N 0.056 119.900 119.800 0.074 0.000 2.170 149 Q HA -0.239 4.091 4.340 -0.016 0.000 0.203 149 Q C 2.105 178.131 176.000 0.043 0.000 0.976 149 Q CA 1.331 57.183 55.803 0.082 0.000 0.858 149 Q CB -0.020 28.773 28.738 0.092 0.000 0.907 149 Q HN 0.216 nan 8.270 nan 0.000 0.433 150 K N 0.205 120.635 120.400 0.051 0.000 2.057 150 K HA -0.160 4.150 4.320 -0.016 0.000 0.206 150 K C 1.753 178.386 176.600 0.055 0.000 1.050 150 K CA 0.967 57.284 56.287 0.051 0.000 0.935 150 K CB -0.336 32.216 32.500 0.087 0.000 0.715 150 K HN 0.234 nan 8.250 nan 0.000 0.439 151 Y N 0.337 120.618 120.300 -0.032 0.000 2.181 151 Y HA -0.167 4.373 4.550 -0.017 0.000 0.288 151 Y C 1.834 177.721 175.900 -0.022 0.000 1.146 151 Y CA 1.601 59.683 58.100 -0.030 0.000 1.164 151 Y CB -0.570 37.854 38.460 -0.059 0.000 0.982 151 Y HN 0.052 nan 8.280 nan 0.000 0.515 152 A N 0.267 123.005 122.820 -0.136 0.000 1.902 152 A HA -0.172 4.138 4.320 -0.016 0.000 0.217 152 A C 2.406 179.869 177.584 -0.201 0.000 1.181 152 A CA 2.340 54.250 52.037 -0.211 0.000 0.623 152 A CB -1.680 17.290 19.000 -0.050 0.000 0.818 152 A HN 0.691 nan 8.150 nan 0.000 0.443 153 V N -1.327 118.507 119.914 -0.132 0.000 2.515 153 V HA -0.178 3.933 4.120 -0.016 0.000 0.250 153 V C 2.182 178.202 176.094 -0.123 0.000 1.058 153 V CA 2.294 64.526 62.300 -0.113 0.000 1.064 153 V CB -0.819 30.948 31.823 -0.093 0.000 0.675 153 V HN 0.539 nan 8.190 nan 0.000 0.461 154 R N -0.003 120.405 120.500 -0.152 0.000 2.096 154 R HA -0.101 4.229 4.340 -0.016 0.000 0.235 154 R C 2.422 178.612 176.300 -0.182 0.000 1.127 154 R CA 2.021 58.037 56.100 -0.140 0.000 0.968 154 R CB -0.613 29.611 30.300 -0.127 0.000 0.861 154 R HN 0.655 nan 8.270 nan 0.000 0.440 155 T N -0.865 113.502 114.554 -0.312 0.000 2.833 155 T HA -0.094 4.246 4.350 -0.016 0.000 0.269 155 T C 1.574 176.186 174.700 -0.146 0.000 1.054 155 T CA 1.381 63.313 62.100 -0.281 0.000 1.135 155 T CB -0.189 68.438 68.868 -0.402 0.000 0.869 155 T HN 0.469 nan 8.240 nan 0.000 0.466 156 G N -0.281 108.447 108.800 -0.121 0.000 2.920 156 G HA2 0.380 4.330 3.960 -0.016 0.000 0.208 156 G HA3 0.380 4.330 3.960 -0.016 0.000 0.208 156 G C 1.121 176.001 174.900 -0.033 0.000 1.159 156 G CA 0.424 45.488 45.100 -0.061 0.000 0.784 156 G HN 0.756 nan 8.290 nan 0.000 0.535 157 G N -1.565 107.209 108.800 -0.043 0.000 2.184 157 G HA2 -0.003 3.947 3.960 -0.016 0.000 0.206 157 G HA3 -0.003 3.947 3.960 -0.016 0.000 0.206 157 G C 0.764 175.661 174.900 -0.004 0.000 0.995 157 G CA 0.147 45.238 45.100 -0.016 0.000 0.651 157 G HN 0.949 nan 8.290 nan 0.000 0.511 158 G N -0.933 107.855 108.800 -0.020 0.000 2.563 158 G HA2 0.698 4.648 3.960 -0.016 0.000 0.283 158 G HA3 0.698 4.648 3.960 -0.016 0.000 0.283 158 G C 0.051 174.941 174.900 -0.017 0.000 1.309 158 G CA 0.292 45.383 45.100 -0.015 0.000 1.022 158 G HN 1.617 nan 8.290 nan 0.000 0.501 159 V N -0.758 119.146 119.914 -0.016 0.000 2.638 159 V HA 0.516 4.626 4.120 -0.016 0.000 0.306 159 V C -0.716 175.349 176.094 -0.049 0.000 1.052 159 V CA -1.410 60.877 62.300 -0.022 0.000 0.885 159 V CB 1.576 33.402 31.823 0.004 0.000 0.999 159 V HN 0.606 nan 8.190 nan 0.000 0.424 160 N N 3.369 122.051 118.700 -0.029 0.000 2.441 160 N HA 0.229 4.960 4.740 -0.016 0.000 0.251 160 N C -0.177 175.316 175.510 -0.029 0.000 1.242 160 N CA 0.323 53.369 53.050 -0.007 0.000 0.898 160 N CB 0.560 39.068 38.487 0.034 0.000 1.100 160 N HN 1.028 nan 8.380 nan 0.000 0.443 161 H N 0.072 119.089 119.070 -0.088 0.000 3.348 161 H HA 0.332 4.877 4.556 -0.018 0.000 0.199 161 H C 0.263 175.554 175.328 -0.062 0.000 1.596 161 H CA -0.823 55.156 56.048 -0.116 0.000 1.703 161 H CB 0.834 30.521 29.762 -0.125 0.000 1.296 161 H HN 0.508 nan 8.280 nan 0.000 0.970 162 R N 0.774 121.466 120.500 0.319 0.000 2.594 162 R HA 0.111 4.441 4.340 -0.016 0.000 0.272 162 R C 0.096 176.446 176.300 0.083 0.000 1.074 162 R CA -0.149 56.035 56.100 0.141 0.000 1.105 162 R CB 0.440 30.815 30.300 0.125 0.000 1.008 162 R HN 0.521 nan 8.270 nan 0.000 0.472 163 L N 0.800 122.065 121.223 0.070 0.000 2.509 163 L HA 0.264 4.594 4.340 -0.016 0.000 0.222 163 L C 1.033 177.943 176.870 0.066 0.000 1.123 163 L CA 0.625 55.522 54.840 0.096 0.000 0.856 163 L CB -0.027 42.099 42.059 0.112 0.000 0.985 163 L HN 1.015 nan 8.230 nan 0.000 0.456 164 G N -1.757 107.059 108.800 0.026 0.000 2.650 164 G HA2 0.320 4.271 3.960 -0.016 0.000 0.310 164 G HA3 0.320 4.271 3.960 -0.016 0.000 0.310 164 G C -0.527 174.372 174.900 -0.000 0.000 1.270 164 G CA -0.595 44.512 45.100 0.012 0.000 0.810 164 G HN -0.300 nan 8.290 nan 0.000 0.493 165 L N 0.671 121.891 121.223 -0.003 0.000 2.209 165 L HA 0.275 4.605 4.340 -0.016 0.000 0.207 165 L C 2.654 179.515 176.870 -0.014 0.000 1.094 165 L CA 2.318 57.156 54.840 -0.004 0.000 0.790 165 L CB -0.573 41.489 42.059 0.004 0.000 0.932 165 L HN 0.705 nan 8.230 nan 0.000 0.447 166 G N -2.226 106.561 108.800 -0.022 0.000 3.088 166 G HA2 -0.113 3.838 3.960 -0.016 0.000 0.217 166 G HA3 -0.113 3.838 3.960 -0.016 0.000 0.217 166 G C 1.107 175.987 174.900 -0.033 0.000 1.159 166 G CA 0.194 45.277 45.100 -0.029 0.000 0.760 166 G HN 0.265 nan 8.290 nan 0.000 0.550 167 D N 0.922 121.305 120.400 -0.028 0.000 2.117 167 D HA 0.218 4.848 4.640 -0.016 0.000 0.198 167 D C 1.188 177.478 176.300 -0.017 0.000 0.982 167 D CA 1.425 55.409 54.000 -0.027 0.000 0.828 167 D CB 0.171 40.962 40.800 -0.014 0.000 0.967 167 D HN 0.340 nan 8.370 nan 0.000 0.464 168 A N -1.397 121.418 122.820 -0.007 0.000 2.608 168 A HA 0.720 5.030 4.320 -0.016 0.000 0.292 168 A C -1.327 176.252 177.584 -0.007 0.000 1.066 168 A CA -0.251 51.784 52.037 -0.003 0.000 0.676 168 A CB 0.998 20.010 19.000 0.020 0.000 1.277 168 A HN 0.163 nan 8.150 nan 0.000 0.413 169 A N 0.247 123.058 122.820 -0.016 0.000 2.327 169 A HA 0.741 5.051 4.320 -0.016 0.000 0.283 169 A C -0.605 176.968 177.584 -0.017 0.000 1.127 169 A CA -0.273 51.743 52.037 -0.035 0.000 0.810 169 A CB 0.488 19.458 19.000 -0.050 0.000 1.066 169 A HN 1.524 nan 8.150 nan 0.000 0.492 170 L N 3.659 124.863 121.223 -0.030 0.000 2.573 170 L HA 0.382 4.712 4.340 -0.016 0.000 0.260 170 L C -1.261 175.615 176.870 0.010 0.000 0.997 170 L CA -0.419 54.422 54.840 0.002 0.000 0.890 170 L CB 0.789 42.851 42.059 0.005 0.000 1.179 170 L HN 0.711 nan 8.230 nan 0.000 0.439 171 I N 4.254 124.826 120.570 0.004 0.000 2.494 171 I HA 0.096 4.256 4.170 -0.016 0.000 0.289 171 I C 0.324 176.540 176.117 0.164 0.000 1.106 171 I CA 0.254 61.584 61.300 0.050 0.000 1.369 171 I CB 0.347 38.352 38.000 0.008 0.000 1.410 171 I HN 0.503 nan 8.210 nan 0.000 0.523 172 K N 4.229 124.850 120.400 0.369 0.000 2.177 172 K HA 0.170 4.480 4.320 -0.016 0.000 0.238 172 K C 0.858 177.496 176.600 0.062 0.000 1.015 172 K CA -0.701 55.673 56.287 0.146 0.000 0.922 172 K CB 0.809 33.341 32.500 0.052 0.000 1.127 172 K HN 0.550 nan 8.250 nan 0.000 0.469 173 D N 0.291 120.693 120.400 0.004 0.000 2.158 173 D HA -0.235 4.396 4.640 -0.016 0.000 0.197 173 D C 0.818 177.093 176.300 -0.042 0.000 0.995 173 D CA 1.567 55.563 54.000 -0.006 0.000 0.846 173 D CB -0.289 40.507 40.800 -0.008 0.000 0.941 173 D HN 0.328 nan 8.370 nan 0.000 0.456 174 N N -0.062 118.560 118.700 -0.130 0.000 2.396 174 N HA -0.100 4.630 4.740 -0.016 0.000 0.180 174 N C 1.613 177.013 175.510 -0.184 0.000 1.028 174 N CA 0.694 53.637 53.050 -0.179 0.000 0.893 174 N CB -0.222 38.120 38.487 -0.241 0.000 0.967 174 N HN 0.456 nan 8.380 nan 0.000 0.440 175 H N 0.070 119.138 119.070 -0.003 0.000 2.343 175 H HA 0.102 4.649 4.556 -0.015 0.000 0.303 175 H C 2.187 177.516 175.328 0.001 0.000 1.068 175 H CA 0.599 56.645 56.048 -0.002 0.000 1.359 175 H CB -0.339 29.421 29.762 -0.003 0.000 1.402 175 H HN -0.067 nan 8.280 nan 0.000 0.515 176 V N 1.592 121.585 119.914 0.132 0.000 2.324 176 V HA -0.292 3.818 4.120 -0.016 0.000 0.250 176 V C 2.840 178.962 176.094 0.046 0.000 1.060 176 V CA 1.716 64.061 62.300 0.075 0.000 1.042 176 V CB -1.083 30.774 31.823 0.057 0.000 0.650 176 V HN 0.465 nan 8.190 nan 0.000 0.450 177 A N -0.039 122.797 122.820 0.027 0.000 1.865 177 A HA -0.181 4.129 4.320 -0.016 0.000 0.217 177 A C 2.429 180.024 177.584 0.018 0.000 1.191 177 A CA 2.436 54.481 52.037 0.013 0.000 0.623 177 A CB -0.918 18.078 19.000 -0.006 0.000 0.826 177 A HN 0.604 nan 8.150 nan 0.000 0.444 178 A N -0.588 122.247 122.820 0.024 0.000 1.930 178 A HA 0.246 4.556 4.320 -0.016 0.000 0.217 178 A C 2.354 179.960 177.584 0.037 0.000 1.175 178 A CA 1.907 53.962 52.037 0.031 0.000 0.627 178 A CB -0.791 18.235 19.000 0.044 0.000 0.815 178 A HN 1.125 nan 8.150 nan 0.000 0.443 179 A N -2.144 120.706 122.820 0.049 0.000 2.208 179 A HA 0.398 4.708 4.320 -0.016 0.000 0.209 179 A C 2.005 179.606 177.584 0.028 0.000 1.161 179 A CA 1.258 53.318 52.037 0.038 0.000 0.782 179 A CB -0.833 18.193 19.000 0.043 0.000 0.816 179 A HN 1.823 nan 8.150 nan 0.000 0.477 180 G N -1.397 107.419 108.800 0.027 0.000 2.284 180 G HA2 -0.205 3.745 3.960 -0.016 0.000 0.261 180 G HA3 -0.205 3.745 3.960 -0.016 0.000 0.261 180 G C 0.381 175.295 174.900 0.023 0.000 0.997 180 G CA 1.024 46.138 45.100 0.022 0.000 0.621 180 G HN 1.980 nan 8.290 nan 0.000 0.534 181 S N -1.908 113.808 115.700 0.026 0.000 2.558 181 S HA 0.520 4.980 4.470 -0.016 0.000 0.277 181 S C 1.256 175.873 174.600 0.029 0.000 1.143 181 S CA 0.403 58.619 58.200 0.026 0.000 0.865 181 S CB 1.275 64.488 63.200 0.021 0.000 1.102 181 S HN 1.610 nan 8.310 nan 0.000 0.454 182 V N 2.826 122.758 119.914 0.032 0.000 2.343 182 V HA -0.019 4.091 4.120 -0.016 0.000 0.247 182 V C 2.040 178.148 176.094 0.024 0.000 1.051 182 V CA 1.957 64.277 62.300 0.033 0.000 1.036 182 V CB -1.489 30.355 31.823 0.036 0.000 0.654 182 V HN 0.712 nan 8.190 nan 0.000 0.451 183 V N 0.814 120.741 119.914 0.021 0.000 2.515 183 V HA -0.169 3.941 4.120 -0.016 0.000 0.250 183 V C 2.490 178.592 176.094 0.012 0.000 1.058 183 V CA 2.176 64.486 62.300 0.016 0.000 1.064 183 V CB -0.881 30.952 31.823 0.016 0.000 0.675 183 V HN 0.494 nan 8.190 nan 0.000 0.461 184 D N 0.818 121.226 120.400 0.014 0.000 2.084 184 D HA -0.097 4.533 4.640 -0.016 0.000 0.196 184 D C 2.302 178.607 176.300 0.008 0.000 0.985 184 D CA 1.734 55.740 54.000 0.011 0.000 0.826 184 D CB -0.425 40.383 40.800 0.014 0.000 0.978 184 D HN 0.395 nan 8.370 nan 0.000 0.456 185 A N 1.044 123.871 122.820 0.013 0.000 1.883 185 A HA -0.162 4.149 4.320 -0.016 0.000 0.217 185 A C 2.339 179.917 177.584 -0.010 0.000 1.186 185 A CA 1.067 53.108 52.037 0.006 0.000 0.624 185 A CB -0.944 18.072 19.000 0.025 0.000 0.822 185 A HN 0.271 nan 8.150 nan 0.000 0.444 186 L N -1.073 120.148 121.223 -0.003 0.000 2.012 186 L HA -0.219 4.112 4.340 -0.016 0.000 0.210 186 L C 2.856 179.720 176.870 -0.011 0.000 1.073 186 L CA 1.414 56.249 54.840 -0.008 0.000 0.748 186 L CB -0.312 41.748 42.059 0.001 0.000 0.891 186 L HN 0.320 nan 8.230 nan 0.000 0.431 187 R N -0.061 120.436 120.500 -0.005 0.000 2.083 187 R HA -0.160 4.171 4.340 -0.016 0.000 0.237 187 R C 2.181 178.475 176.300 -0.010 0.000 1.137 187 R CA 1.512 57.609 56.100 -0.005 0.000 0.951 187 R CB -1.217 29.083 30.300 -0.001 0.000 0.851 187 R HN 0.479 nan 8.270 nan 0.000 0.434 188 A N 0.656 123.469 122.820 -0.012 0.000 1.883 188 A HA -0.130 4.181 4.320 -0.016 0.000 0.217 188 A C 2.542 180.110 177.584 -0.027 0.000 1.186 188 A CA 1.836 53.862 52.037 -0.017 0.000 0.624 188 A CB -0.706 18.285 19.000 -0.016 0.000 0.822 188 A HN 0.119 nan 8.150 nan 0.000 0.444 189 V N 0.157 120.049 119.914 -0.037 0.000 2.343 189 V HA -0.227 3.884 4.120 -0.016 0.000 0.247 189 V C 2.745 178.819 176.094 -0.033 0.000 1.051 189 V CA 1.975 64.247 62.300 -0.047 0.000 1.036 189 V CB -0.795 30.989 31.823 -0.064 0.000 0.654 189 V HN 0.450 nan 8.190 nan 0.000 0.451 190 R N 0.599 121.084 120.500 -0.024 0.000 2.081 190 R HA -0.114 4.216 4.340 -0.016 0.000 0.235 190 R C 2.068 178.358 176.300 -0.016 0.000 1.131 190 R CA 1.485 57.575 56.100 -0.018 0.000 0.960 190 R CB -1.049 29.244 30.300 -0.012 0.000 0.856 190 R HN 0.553 nan 8.270 nan 0.000 0.436 191 N N 0.746 119.437 118.700 -0.015 0.000 2.142 191 N HA -0.091 4.639 4.740 -0.016 0.000 0.186 191 N C 1.640 177.141 175.510 -0.015 0.000 1.023 191 N CA 1.517 54.559 53.050 -0.013 0.000 0.852 191 N CB -0.339 38.141 38.487 -0.011 0.000 0.998 191 N HN 0.208 nan 8.380 nan 0.000 0.424 192 A N -0.054 122.754 122.820 -0.019 0.000 1.930 192 A HA 0.394 4.705 4.320 -0.016 0.000 0.215 192 A C 1.136 178.707 177.584 -0.022 0.000 1.176 192 A CA 1.313 53.337 52.037 -0.021 0.000 0.632 192 A CB -0.060 18.924 19.000 -0.026 0.000 0.819 192 A HN 0.260 nan 8.150 nan 0.000 0.445 193 A N -0.611 122.194 122.820 -0.025 0.000 3.317 193 A HA 0.554 4.864 4.320 -0.016 0.000 0.307 193 A C -1.573 175.998 177.584 -0.022 0.000 1.003 193 A CA -0.671 51.351 52.037 -0.025 0.000 0.882 193 A CB 0.380 19.362 19.000 -0.030 0.000 1.136 193 A HN 0.194 nan 8.150 nan 0.000 0.488 194 P HA -0.180 nan 4.420 nan 0.000 0.221 194 P C 0.270 177.562 177.300 -0.014 0.000 1.145 194 P CA 1.665 64.756 63.100 -0.015 0.000 0.795 194 P CB 0.146 31.838 31.700 -0.012 0.000 0.775 195 D N -1.687 118.703 120.400 -0.016 0.000 2.350 195 D HA 0.060 4.690 4.640 -0.016 0.000 0.213 195 D C 0.603 176.892 176.300 -0.018 0.000 1.031 195 D CA -0.172 53.819 54.000 -0.016 0.000 0.861 195 D CB -0.659 40.132 40.800 -0.016 0.000 0.926 195 D HN 0.114 nan 8.370 nan 0.000 0.520 196 L N 1.200 122.412 121.223 -0.020 0.000 2.312 196 L HA 0.437 4.767 4.340 -0.016 0.000 0.281 196 L C -2.342 174.517 176.870 -0.019 0.000 1.070 196 L CA -2.253 52.575 54.840 -0.021 0.000 0.805 196 L CB 0.998 43.041 42.059 -0.025 0.000 1.174 196 L HN -0.240 nan 8.230 nan 0.000 0.434 197 P HA 0.063 nan 4.420 nan 0.000 0.266 197 P C -1.188 176.105 177.300 -0.013 0.000 1.195 197 P CA -0.193 62.898 63.100 -0.015 0.000 0.768 197 P CB 0.481 32.169 31.700 -0.019 0.000 0.838 198 C N 3.455 122.749 119.300 -0.010 0.000 2.396 198 C HA 0.458 4.909 4.460 -0.016 0.000 0.321 198 C C -0.723 174.268 174.990 0.001 0.000 1.233 198 C CA -0.199 58.815 59.018 -0.008 0.000 1.440 198 C CB -0.001 27.731 27.740 -0.013 0.000 2.110 198 C HN 0.587 nan 8.230 nan 0.000 0.473 199 E N 2.848 123.054 120.200 0.010 0.000 2.234 199 E HA 0.580 4.920 4.350 -0.016 0.000 0.266 199 E C -1.203 175.407 176.600 0.016 0.000 0.877 199 E CA -0.414 56.000 56.400 0.023 0.000 0.758 199 E CB 2.239 31.976 29.700 0.061 0.000 1.170 199 E HN 0.473 nan 8.360 nan 0.000 0.415 200 V N 2.464 122.386 119.914 0.014 0.000 2.540 200 V HA 0.313 4.423 4.120 -0.016 0.000 0.302 200 V C -0.932 175.169 176.094 0.011 0.000 1.035 200 V CA -0.554 61.755 62.300 0.015 0.000 0.873 200 V CB 1.686 33.517 31.823 0.013 0.000 0.992 200 V HN 0.778 nan 8.190 nan 0.000 0.428 201 E N 5.316 125.528 120.200 0.020 0.000 2.167 201 E HA 0.547 4.888 4.350 -0.016 0.000 0.284 201 E C -0.806 175.808 176.600 0.023 0.000 1.016 201 E CA -0.562 55.844 56.400 0.010 0.000 0.817 201 E CB 1.651 31.363 29.700 0.020 0.000 1.080 201 E HN 0.755 nan 8.360 nan 0.000 0.397 202 V N 1.801 121.723 119.914 0.012 0.000 2.667 202 V HA 0.410 4.521 4.120 -0.016 0.000 0.308 202 V C -0.163 176.028 176.094 0.161 0.000 1.048 202 V CA -0.620 61.724 62.300 0.074 0.000 0.928 202 V CB 1.888 33.764 31.823 0.088 0.000 1.004 202 V HN 0.657 nan 8.190 nan 0.000 0.444 203 D N 1.757 122.272 120.400 0.190 0.000 2.407 203 D HA 0.215 4.845 4.640 -0.016 0.000 0.208 203 D C 0.743 177.169 176.300 0.210 0.000 1.083 203 D CA 1.076 55.208 54.000 0.219 0.000 0.844 203 D CB 0.880 41.742 40.800 0.104 0.000 0.967 203 D HN 0.898 nan 8.370 nan 0.000 0.506 204 S N -1.423 114.402 115.700 0.208 0.000 2.625 204 S HA 0.363 4.823 4.470 -0.016 0.000 0.271 204 S C 0.610 175.270 174.600 0.100 0.000 1.161 204 S CA -0.726 57.476 58.200 0.003 0.000 0.820 204 S CB 1.045 64.234 63.200 -0.019 0.000 1.137 204 S HN -0.085 nan 8.310 nan 0.000 0.470 205 L N 0.700 121.881 121.223 -0.072 0.000 2.191 205 L HA -0.062 4.268 4.340 -0.016 0.000 0.212 205 L C 2.339 179.248 176.870 0.065 0.000 1.103 205 L CA 1.393 56.252 54.840 0.033 0.000 0.769 205 L CB -0.520 41.512 42.059 -0.043 0.000 0.908 205 L HN 0.728 nan 8.230 nan 0.000 0.438 206 E N -0.132 120.093 120.200 0.041 0.000 2.028 206 E HA -0.224 4.117 4.350 -0.016 0.000 0.191 206 E C 2.220 178.853 176.600 0.056 0.000 0.988 206 E CA 1.145 57.571 56.400 0.043 0.000 0.799 206 E CB -0.172 29.547 29.700 0.031 0.000 0.755 206 E HN 0.435 nan 8.360 nan 0.000 0.447 207 Q N -0.107 119.734 119.800 0.068 0.000 2.124 207 Q HA -0.137 4.193 4.340 -0.016 0.000 0.202 207 Q C 2.247 178.293 176.000 0.076 0.000 0.977 207 Q CA 0.996 56.841 55.803 0.070 0.000 0.850 207 Q CB -0.206 28.580 28.738 0.080 0.000 0.901 207 Q HN 0.197 nan 8.270 nan 0.000 0.429 208 L N 1.318 122.607 121.223 0.109 0.000 2.012 208 L HA -0.232 4.098 4.340 -0.016 0.000 0.210 208 L C 1.500 178.410 176.870 0.068 0.000 1.073 208 L CA 1.957 56.857 54.840 0.100 0.000 0.748 208 L CB -0.393 41.761 42.059 0.157 0.000 0.891 208 L HN 0.110 nan 8.230 nan 0.000 0.431 209 D N -0.121 120.318 120.400 0.065 0.000 2.144 209 D HA -0.141 4.489 4.640 -0.016 0.000 0.199 209 D C 2.171 178.494 176.300 0.039 0.000 0.984 209 D CA 1.456 55.485 54.000 0.049 0.000 0.834 209 D CB -0.132 40.696 40.800 0.046 0.000 0.955 209 D HN 0.553 nan 8.370 nan 0.000 0.465 210 A N 0.683 123.527 122.820 0.040 0.000 1.969 210 A HA -0.093 4.217 4.320 -0.016 0.000 0.218 210 A C 2.370 179.971 177.584 0.028 0.000 1.169 210 A CA 1.635 53.691 52.037 0.032 0.000 0.635 210 A CB -0.392 18.627 19.000 0.032 0.000 0.810 210 A HN 0.248 nan 8.150 nan 0.000 0.445 211 V N -3.155 116.777 119.914 0.031 0.000 3.174 211 V HA 0.111 4.221 4.120 -0.016 0.000 0.254 211 V C 2.068 178.175 176.094 0.020 0.000 1.120 211 V CA 0.786 63.101 62.300 0.024 0.000 1.114 211 V CB -0.709 31.127 31.823 0.023 0.000 0.756 211 V HN 0.375 nan 8.190 nan 0.000 0.467 212 L N 0.926 122.163 121.223 0.024 0.000 2.043 212 L HA -0.069 4.261 4.340 -0.016 0.000 0.212 212 L C 0.483 177.362 176.870 0.016 0.000 1.075 212 L CA 2.423 57.275 54.840 0.020 0.000 0.752 212 L CB -1.693 40.380 42.059 0.024 0.000 0.891 212 L HN 0.374 nan 8.230 nan 0.000 0.432 213 P HA -0.161 nan 4.420 nan 0.000 0.220 213 P C 0.942 178.249 177.300 0.011 0.000 1.148 213 P CA 1.197 64.306 63.100 0.014 0.000 0.803 213 P CB -0.054 31.655 31.700 0.015 0.000 0.782 214 E N 0.577 120.784 120.200 0.011 0.000 2.409 214 E HA -0.080 4.260 4.350 -0.016 0.000 0.198 214 E C 0.402 177.007 176.600 0.007 0.000 1.024 214 E CA 0.281 56.686 56.400 0.009 0.000 0.861 214 E CB -0.562 29.143 29.700 0.009 0.000 0.788 214 E HN 0.366 nan 8.360 nan 0.000 0.521 215 K N 1.068 121.473 120.400 0.008 0.000 3.653 215 K HA -0.143 4.167 4.320 -0.016 0.000 0.275 215 K C -2.320 174.283 176.600 0.005 0.000 0.962 215 K CA 0.253 56.544 56.287 0.007 0.000 0.773 215 K CB -1.285 31.218 32.500 0.006 0.000 1.463 215 K HN 0.244 nan 8.250 nan 0.000 0.450 216 P HA 0.077 nan 4.420 nan 0.000 0.276 216 P C 0.437 177.741 177.300 0.006 0.000 1.252 216 P CA -0.117 62.986 63.100 0.004 0.000 0.802 216 P CB 0.776 32.479 31.700 0.005 0.000 1.035 217 E N -0.415 119.788 120.200 0.005 0.000 2.051 217 E HA -0.022 4.319 4.350 -0.016 0.000 0.192 217 E C 0.309 176.920 176.600 0.018 0.000 0.991 217 E CA 1.392 57.797 56.400 0.008 0.000 0.799 217 E CB -0.251 29.450 29.700 0.002 0.000 0.748 217 E HN 0.245 nan 8.360 nan 0.000 0.449 218 L N -0.481 120.752 121.223 0.017 0.000 2.434 218 L HA 0.456 4.786 4.340 -0.016 0.000 0.260 218 L C -1.396 175.485 176.870 0.018 0.000 0.983 218 L CA -0.349 54.508 54.840 0.028 0.000 0.820 218 L CB 1.967 44.041 42.059 0.024 0.000 1.361 218 L HN -0.092 nan 8.230 nan 0.000 0.410 219 I N 3.734 124.310 120.570 0.011 0.000 2.465 219 I HA 0.412 4.573 4.170 -0.016 0.000 0.291 219 I C -0.962 175.134 176.117 -0.034 0.000 1.014 219 I CA -0.689 60.602 61.300 -0.015 0.000 1.093 219 I CB 2.042 40.024 38.000 -0.030 0.000 1.267 219 I HN 0.391 nan 8.210 nan 0.000 0.431 220 L N 7.270 128.464 121.223 -0.047 0.000 2.265 220 L HA 0.476 4.806 4.340 -0.016 0.000 0.289 220 L C -0.827 175.936 176.870 -0.178 0.000 1.033 220 L CA -0.527 54.271 54.840 -0.070 0.000 0.814 220 L CB 0.749 42.794 42.059 -0.024 0.000 1.203 220 L HN 0.516 nan 8.230 nan 0.000 0.423 221 L N 4.875 125.911 121.223 -0.311 0.000 2.342 221 L HA 0.227 4.557 4.340 -0.016 0.000 0.285 221 L C -0.330 176.301 176.870 -0.399 0.000 1.095 221 L CA -0.249 54.158 54.840 -0.721 0.000 0.843 221 L CB 0.425 41.912 42.059 -0.953 0.000 1.201 221 L HN 0.584 nan 8.230 nan 0.000 0.445 222 D N 4.765 125.061 120.400 -0.173 0.000 2.380 222 D HA 0.090 4.720 4.640 -0.016 0.000 0.230 222 D C 0.303 176.731 176.300 0.214 0.000 1.154 222 D CA 0.048 54.071 54.000 0.038 0.000 0.859 222 D CB 0.300 41.128 40.800 0.047 0.000 1.045 222 D HN 0.414 nan 8.370 nan 0.000 0.495 223 N N 3.027 121.825 118.700 0.163 0.000 2.783 223 N HA -0.212 4.518 4.740 -0.016 0.000 0.247 223 N C -0.960 174.728 175.510 0.297 0.000 1.089 223 N CA 0.439 53.599 53.050 0.185 0.000 0.690 223 N CB -1.301 37.258 38.487 0.119 0.000 0.991 223 N HN 0.302 nan 8.380 nan 0.000 0.552 224 F N 1.109 121.075 119.950 0.027 0.000 2.384 224 F HA 0.521 5.038 4.527 -0.016 0.000 0.338 224 F C 1.426 177.251 175.800 0.042 0.000 1.103 224 F CA -0.910 57.079 58.000 -0.019 0.000 1.157 224 F CB 0.672 39.656 39.000 -0.027 0.000 1.167 224 F HN 0.136 nan 8.300 nan 0.000 0.529 225 A N 2.872 125.654 122.820 -0.063 0.000 2.327 225 A HA 0.367 4.677 4.320 -0.016 0.000 0.255 225 A C 1.143 178.632 177.584 -0.158 0.000 1.099 225 A CA -0.417 51.574 52.037 -0.076 0.000 0.801 225 A CB 0.129 19.000 19.000 -0.215 0.000 1.062 225 A HN 0.663 nan 8.150 nan 0.000 0.496 226 V N 0.808 120.584 119.914 -0.230 0.000 2.407 226 V HA -0.230 3.880 4.120 -0.016 0.000 0.248 226 V C 2.273 178.298 176.094 -0.116 0.000 1.055 226 V CA 2.219 64.300 62.300 -0.364 0.000 1.049 226 V CB -1.225 30.367 31.823 -0.384 0.000 0.662 226 V HN 1.057 nan 8.190 nan 0.000 0.455 227 W N 0.937 122.197 121.300 -0.067 0.000 2.363 227 W HA -0.183 4.468 4.660 -0.015 0.000 0.296 227 W C 1.826 178.349 176.519 0.007 0.000 1.212 227 W CA 1.200 58.526 57.345 -0.032 0.000 1.260 227 W CB -1.036 28.405 29.460 -0.032 0.000 1.131 227 W HN 0.292 nan 8.180 nan 0.000 0.530 228 Q N 0.644 119.923 119.800 -0.868 0.000 2.167 228 Q HA -0.096 4.234 4.340 -0.016 0.000 0.202 228 Q C 2.260 178.226 176.000 -0.056 0.000 0.970 228 Q CA 2.291 57.636 55.803 -0.764 0.000 0.855 228 Q CB -0.364 27.705 28.738 -1.115 0.000 0.911 228 Q HN 0.205 nan 8.270 nan 0.000 0.438 229 T N 0.608 115.192 114.554 0.050 0.000 2.904 229 T HA -0.163 4.177 4.350 -0.016 0.000 0.267 229 T C 1.709 176.458 174.700 0.082 0.000 1.059 229 T CA 1.244 63.434 62.100 0.151 0.000 1.137 229 T CB -0.074 68.878 68.868 0.139 0.000 0.879 229 T HN 0.159 nan 8.240 nan 0.000 0.467 230 Q N 1.297 121.129 119.800 0.054 0.000 2.046 230 Q HA -0.087 4.243 4.340 -0.016 0.000 0.200 230 Q C 2.280 178.330 176.000 0.084 0.000 0.975 230 Q CA 1.927 57.770 55.803 0.068 0.000 0.836 230 Q CB -0.905 27.886 28.738 0.087 0.000 0.896 230 Q HN 0.447 nan 8.270 nan 0.000 0.428 231 T N 0.560 115.177 114.554 0.106 0.000 2.708 231 T HA -0.147 4.193 4.350 -0.016 0.000 0.266 231 T C 1.770 176.527 174.700 0.094 0.000 1.037 231 T CA 1.528 63.696 62.100 0.113 0.000 1.146 231 T CB -0.801 68.147 68.868 0.133 0.000 0.865 231 T HN 0.471 nan 8.240 nan 0.000 0.435 232 A N 1.243 124.130 122.820 0.111 0.000 1.873 232 A HA -0.134 4.176 4.320 -0.016 0.000 0.218 232 A C 2.618 180.238 177.584 0.061 0.000 1.193 232 A CA 1.966 54.068 52.037 0.109 0.000 0.629 232 A CB -1.261 17.820 19.000 0.134 0.000 0.826 232 A HN 0.359 nan 8.150 nan 0.000 0.447 233 V N -0.376 119.569 119.914 0.051 0.000 2.407 233 V HA -0.324 3.786 4.120 -0.016 0.000 0.248 233 V C 2.641 178.755 176.094 0.033 0.000 1.055 233 V CA 2.329 64.648 62.300 0.032 0.000 1.049 233 V CB -0.939 30.901 31.823 0.029 0.000 0.662 233 V HN 0.647 nan 8.190 nan 0.000 0.455 234 Q N -0.505 119.322 119.800 0.045 0.000 2.079 234 Q HA -0.161 4.169 4.340 -0.016 0.000 0.200 234 Q C 2.546 178.570 176.000 0.039 0.000 0.974 234 Q CA 1.533 57.361 55.803 0.042 0.000 0.840 234 Q CB -0.151 28.618 28.738 0.051 0.000 0.898 234 Q HN 0.581 nan 8.270 nan 0.000 0.430 235 R N 0.109 120.637 120.500 0.047 0.000 2.075 235 R HA -0.074 4.256 4.340 -0.016 0.000 0.232 235 R C 2.402 178.721 176.300 0.032 0.000 1.126 235 R CA 0.906 57.032 56.100 0.043 0.000 0.963 235 R CB -0.274 30.058 30.300 0.054 0.000 0.858 235 R HN 0.101 nan 8.270 nan 0.000 0.435 236 R N 1.589 122.107 120.500 0.029 0.000 2.083 236 R HA -0.166 4.164 4.340 -0.016 0.000 0.237 236 R C 1.173 177.481 176.300 0.014 0.000 1.137 236 R CA 1.966 58.077 56.100 0.019 0.000 0.951 236 R CB -0.599 29.708 30.300 0.012 0.000 0.851 236 R HN 0.142 nan 8.270 nan 0.000 0.434 237 D N 0.027 120.435 120.400 0.014 0.000 2.182 237 D HA -0.118 4.512 4.640 -0.016 0.000 0.201 237 D C 1.856 178.163 176.300 0.012 0.000 0.986 237 D CA 1.908 55.915 54.000 0.010 0.000 0.847 237 D CB 0.004 40.810 40.800 0.011 0.000 0.942 237 D HN 0.457 nan 8.370 nan 0.000 0.467 238 S N -0.597 115.112 115.700 0.016 0.000 2.456 238 S HA 0.088 4.549 4.470 -0.016 0.000 0.224 238 S C 1.822 176.431 174.600 0.015 0.000 1.035 238 S CA -0.028 58.181 58.200 0.016 0.000 0.940 238 S CB 0.240 63.452 63.200 0.019 0.000 0.799 238 S HN 0.143 nan 8.310 nan 0.000 0.508 239 R N 1.169 121.679 120.500 0.017 0.000 2.175 239 R HA 0.475 4.806 4.340 -0.016 0.000 0.202 239 R C 0.392 176.700 176.300 0.013 0.000 1.018 239 R CA 0.781 56.890 56.100 0.016 0.000 1.029 239 R CB 0.232 30.544 30.300 0.020 0.000 0.959 239 R HN 0.399 nan 8.270 nan 0.000 0.480 240 A N 1.143 123.970 122.820 0.012 0.000 3.300 240 A HA 0.352 4.663 4.320 -0.016 0.000 0.300 240 A C -2.324 175.264 177.584 0.006 0.000 1.099 240 A CA -1.066 50.977 52.037 0.009 0.000 0.846 240 A CB 0.754 19.761 19.000 0.011 0.000 1.255 240 A HN -0.088 nan 8.150 nan 0.000 0.519 241 P HA -0.201 nan 4.420 nan 0.000 0.219 241 P C 1.611 178.910 177.300 -0.002 0.000 1.144 241 P CA 2.331 65.432 63.100 0.001 0.000 0.806 241 P CB 0.100 31.800 31.700 0.001 0.000 0.771 242 T N -5.224 109.330 114.554 0.001 0.000 3.081 242 T HA 0.093 4.433 4.350 -0.016 0.000 0.255 242 T C 0.689 175.390 174.700 0.003 0.000 1.113 242 T CA -0.034 62.066 62.100 0.000 0.000 1.082 242 T CB -0.689 68.180 68.868 0.002 0.000 0.939 242 T HN -0.188 nan 8.240 nan 0.000 0.506 243 V N 2.925 122.841 119.914 0.004 0.000 2.488 243 V HA 0.350 4.460 4.120 -0.016 0.000 0.277 243 V C 0.346 176.444 176.094 0.007 0.000 1.046 243 V CA -0.403 61.902 62.300 0.007 0.000 0.986 243 V CB 0.740 32.567 31.823 0.007 0.000 0.989 243 V HN 0.498 nan 8.190 nan 0.000 0.475 244 M N 5.315 124.927 119.600 0.020 0.000 2.314 244 M HA 0.461 4.931 4.480 -0.016 0.000 0.342 244 M C -1.041 175.282 176.300 0.039 0.000 1.171 244 M CA -0.588 54.729 55.300 0.029 0.000 1.098 244 M CB 1.380 34.031 32.600 0.085 0.000 1.559 244 M HN 0.321 nan 8.290 nan 0.000 0.459 245 L N 2.240 123.477 121.223 0.023 0.000 2.346 245 L HA 0.478 4.808 4.340 -0.016 0.000 0.276 245 L C -0.525 176.384 176.870 0.065 0.000 1.006 245 L CA -0.191 54.658 54.840 0.014 0.000 0.817 245 L CB 1.803 43.850 42.059 -0.020 0.000 1.272 245 L HN 0.652 nan 8.230 nan 0.000 0.421 246 E N 1.406 121.638 120.200 0.054 0.000 2.241 246 E HA 0.509 4.850 4.350 -0.016 0.000 0.263 246 E C -1.326 175.273 176.600 -0.002 0.000 0.882 246 E CA -0.405 56.053 56.400 0.098 0.000 0.769 246 E CB 1.375 31.154 29.700 0.131 0.000 1.185 246 E HN 0.588 nan 8.360 nan 0.000 0.415 247 S N 2.273 117.975 115.700 0.003 0.000 2.537 247 S HA 0.477 4.937 4.470 -0.016 0.000 0.275 247 S C -0.667 173.882 174.600 -0.086 0.000 1.272 247 S CA -0.500 57.665 58.200 -0.058 0.000 1.050 247 S CB 1.447 64.624 63.200 -0.038 0.000 0.961 247 S HN 0.426 nan 8.310 nan 0.000 0.496 248 S N 1.034 116.673 115.700 -0.102 0.000 2.543 248 S HA 0.723 5.183 4.470 -0.016 0.000 0.271 248 S C 0.239 174.797 174.600 -0.070 0.000 1.148 248 S CA 0.293 58.437 58.200 -0.093 0.000 0.914 248 S CB 0.976 64.134 63.200 -0.069 0.000 1.096 248 S HN 1.194 nan 8.310 nan 0.000 0.471 249 G N 3.167 111.928 108.800 -0.065 0.000 1.676 249 G HA2 0.008 3.959 3.960 -0.016 0.000 0.199 249 G HA3 0.008 3.959 3.960 -0.016 0.000 0.199 249 G C 0.634 175.525 174.900 -0.015 0.000 1.990 249 G CA 0.132 45.220 45.100 -0.021 0.000 1.393 249 G HN 1.575 nan 8.290 nan 0.000 0.449 250 G N 0.882 109.673 108.800 -0.014 0.000 3.574 250 G HA2 0.507 4.457 3.960 -0.016 0.000 0.262 250 G HA3 0.507 4.457 3.960 -0.016 0.000 0.262 250 G C -0.365 174.513 174.900 -0.036 0.000 1.231 250 G CA 0.044 45.155 45.100 0.018 0.000 1.608 250 G HN 0.418 nan 8.290 nan 0.000 0.628 251 L N 1.962 123.159 121.223 -0.044 0.000 2.272 251 L HA 0.547 4.878 4.340 -0.016 0.000 0.289 251 L C 0.530 177.550 176.870 0.249 0.000 1.032 251 L CA -0.586 54.267 54.840 0.021 0.000 0.810 251 L CB 1.569 43.615 42.059 -0.021 0.000 1.205 251 L HN 0.248 nan 8.230 nan 0.000 0.422 252 S N 2.362 118.212 115.700 0.251 0.000 2.599 252 S HA 0.454 4.914 4.470 -0.016 0.000 0.294 252 S C 0.554 175.105 174.600 -0.081 0.000 1.094 252 S CA -0.747 57.566 58.200 0.188 0.000 0.931 252 S CB 1.353 64.607 63.200 0.091 0.000 1.093 252 S HN 0.435 nan 8.310 nan 0.000 0.488 253 L N 1.399 122.379 121.223 -0.404 0.000 2.191 253 L HA -0.027 4.303 4.340 -0.016 0.000 0.212 253 L C 2.436 179.050 176.870 -0.427 0.000 1.103 253 L CA 1.796 56.099 54.840 -0.896 0.000 0.769 253 L CB -0.958 40.621 42.059 -0.800 0.000 0.908 253 L HN 0.792 nan 8.230 nan 0.000 0.438 254 Q N -1.158 118.522 119.800 -0.200 0.000 2.230 254 Q HA -0.079 4.251 4.340 -0.016 0.000 0.202 254 Q C 1.893 177.872 176.000 -0.035 0.000 0.963 254 Q CA 1.717 57.460 55.803 -0.099 0.000 0.866 254 Q CB -1.098 27.615 28.738 -0.041 0.000 0.931 254 Q HN 0.692 nan 8.270 nan 0.000 0.452 255 T N -3.009 111.559 114.554 0.022 0.000 3.040 255 T HA 0.467 4.808 4.350 -0.016 0.000 0.250 255 T C 1.881 176.719 174.700 0.231 0.000 1.058 255 T CA 0.415 62.610 62.100 0.157 0.000 0.988 255 T CB 0.140 69.196 68.868 0.313 0.000 0.993 255 T HN 0.200 nan 8.240 nan 0.000 0.519 256 A N 2.372 125.245 122.820 0.088 0.000 1.896 256 A HA 0.021 4.332 4.320 -0.016 0.000 0.220 256 A C 2.793 180.484 177.584 0.178 0.000 1.206 256 A CA 2.423 54.551 52.037 0.153 0.000 0.647 256 A CB -1.575 17.402 19.000 -0.038 0.000 0.828 256 A HN 0.824 nan 8.150 nan 0.000 0.455 257 A N -1.444 121.426 122.820 0.084 0.000 1.933 257 A HA -0.088 4.222 4.320 -0.016 0.000 0.218 257 A C 2.304 179.942 177.584 0.090 0.000 1.175 257 A CA 2.413 54.494 52.037 0.074 0.000 0.628 257 A CB -1.379 17.637 19.000 0.027 0.000 0.814 257 A HN 0.508 nan 8.150 nan 0.000 0.444 258 T N -1.098 113.511 114.554 0.091 0.000 2.652 258 T HA -0.204 4.136 4.350 -0.016 0.000 0.267 258 T C 1.747 176.459 174.700 0.020 0.000 1.039 258 T CA 1.969 64.088 62.100 0.033 0.000 1.153 258 T CB -0.508 68.360 68.868 -0.000 0.000 0.863 258 T HN 0.560 nan 8.240 nan 0.000 0.428 259 Y N 1.308 121.645 120.300 0.061 0.000 2.200 259 Y HA 0.057 4.597 4.550 -0.016 0.000 0.290 259 Y C 2.755 178.688 175.900 0.055 0.000 1.137 259 Y CA 0.724 58.864 58.100 0.066 0.000 1.163 259 Y CB -0.663 37.849 38.460 0.087 0.000 0.988 259 Y HN 0.201 nan 8.280 nan 0.000 0.518 260 A N 0.112 123.064 122.820 0.220 0.000 1.933 260 A HA -0.205 4.106 4.320 -0.016 0.000 0.218 260 A C 1.981 179.610 177.584 0.076 0.000 1.175 260 A CA 1.748 53.864 52.037 0.132 0.000 0.628 260 A CB -0.573 18.497 19.000 0.116 0.000 0.814 260 A HN 0.519 nan 8.150 nan 0.000 0.444 261 E N -0.462 119.775 120.200 0.062 0.000 2.265 261 E HA -0.133 4.207 4.350 -0.016 0.000 0.196 261 E C 1.994 178.609 176.600 0.025 0.000 0.996 261 E CA 1.348 57.767 56.400 0.033 0.000 0.832 261 E CB -0.297 29.416 29.700 0.022 0.000 0.756 261 E HN 0.862 nan 8.360 nan 0.000 0.491 262 T N -2.864 111.708 114.554 0.030 0.000 3.051 262 T HA 0.027 4.368 4.350 -0.016 0.000 0.269 262 T C 1.565 176.282 174.700 0.027 0.000 1.127 262 T CA 0.779 62.894 62.100 0.025 0.000 1.107 262 T CB 0.158 69.041 68.868 0.024 0.000 0.898 262 T HN 0.288 nan 8.240 nan 0.000 0.517 263 G N 0.716 109.531 108.800 0.025 0.000 2.176 263 G HA2 -0.204 3.747 3.960 -0.016 0.000 0.232 263 G HA3 -0.204 3.747 3.960 -0.016 0.000 0.232 263 G C 0.168 175.065 174.900 -0.005 0.000 0.986 263 G CA -0.024 45.080 45.100 0.008 0.000 0.643 263 G HN 1.427 nan 8.290 nan 0.000 0.522 264 V N -1.612 118.310 119.914 0.014 0.000 2.999 264 V HA 0.394 4.504 4.120 -0.016 0.000 0.307 264 V C 1.222 177.277 176.094 -0.066 0.000 1.084 264 V CA 0.778 63.075 62.300 -0.004 0.000 1.155 264 V CB 0.892 32.741 31.823 0.043 0.000 0.975 264 V HN 0.144 nan 8.190 nan 0.000 0.490 265 D N 0.710 121.022 120.400 -0.147 0.000 2.213 265 D HA 0.099 4.729 4.640 -0.016 0.000 0.205 265 D C -0.199 175.755 176.300 -0.578 0.000 0.961 265 D CA 1.673 55.431 54.000 -0.403 0.000 0.853 265 D CB 0.212 40.699 40.800 -0.522 0.000 0.967 265 D HN 0.709 nan 8.370 nan 0.000 0.496 266 Y N -0.778 119.515 120.300 -0.011 0.000 2.597 266 Y HA 0.438 4.979 4.550 -0.015 0.000 0.340 266 Y C -0.807 175.085 175.900 -0.014 0.000 1.097 266 Y CA -1.048 57.041 58.100 -0.018 0.000 1.037 266 Y CB 1.487 39.920 38.460 -0.043 0.000 1.305 266 Y HN -0.327 nan 8.280 nan 0.000 0.463 267 L N 2.066 123.388 121.223 0.164 0.000 2.349 267 L HA 0.790 5.120 4.340 -0.016 0.000 0.278 267 L C -0.414 176.438 176.870 -0.029 0.000 0.996 267 L CA -0.790 54.078 54.840 0.046 0.000 0.825 267 L CB 1.706 43.800 42.059 0.058 0.000 1.243 267 L HN 0.764 nan 8.230 nan 0.000 0.412 268 A N 4.128 126.908 122.820 -0.067 0.000 2.260 268 A HA 0.700 5.010 4.320 -0.016 0.000 0.312 268 A C -0.594 176.861 177.584 -0.215 0.000 1.321 268 A CA -0.447 51.529 52.037 -0.103 0.000 0.928 268 A CB 0.398 19.377 19.000 -0.035 0.000 1.158 268 A HN 0.402 nan 8.150 nan 0.000 0.542 269 V N 3.842 123.555 119.914 -0.335 0.000 2.311 269 V HA 0.358 4.468 4.120 -0.016 0.000 0.275 269 V C 1.456 177.327 176.094 -0.372 0.000 1.022 269 V CA 0.286 62.288 62.300 -0.497 0.000 0.830 269 V CB 0.735 31.938 31.823 -1.034 0.000 1.012 269 V HN 1.037 nan 8.190 nan 0.000 0.452 270 G N 3.602 112.256 108.800 -0.245 0.000 2.402 270 G HA2 -0.166 3.784 3.960 -0.016 0.000 0.216 270 G HA3 -0.166 3.784 3.960 -0.016 0.000 0.216 270 G C 1.628 176.124 174.900 -0.674 0.000 1.162 270 G CA 1.053 46.036 45.100 -0.195 0.000 0.777 270 G HN 0.842 nan 8.290 nan 0.000 0.539 271 A N 0.612 123.001 122.820 -0.720 0.000 1.997 271 A HA -0.089 4.222 4.320 -0.016 0.000 0.221 271 A C 2.304 179.597 177.584 -0.484 0.000 1.172 271 A CA 1.623 53.212 52.037 -0.746 0.000 0.645 271 A CB -0.453 18.408 19.000 -0.231 0.000 0.813 271 A HN 0.317 nan 8.150 nan 0.000 0.454 272 L N -0.126 120.852 121.223 -0.408 0.000 2.197 272 L HA -0.172 4.158 4.340 -0.016 0.000 0.215 272 L C 2.617 179.360 176.870 -0.212 0.000 1.095 272 L CA 2.555 57.224 54.840 -0.285 0.000 0.764 272 L CB -0.763 41.105 42.059 -0.319 0.000 0.897 272 L HN 0.740 nan 8.230 nan 0.000 0.436 273 T N -6.391 108.030 114.554 -0.222 0.000 2.954 273 T HA 0.043 4.384 4.350 -0.016 0.000 0.252 273 T C 1.457 176.156 174.700 -0.001 0.000 0.983 273 T CA 0.405 62.453 62.100 -0.086 0.000 0.941 273 T CB -0.284 68.563 68.868 -0.035 0.000 1.141 273 T HN 0.472 nan 8.240 nan 0.000 0.500 274 H N 0.689 119.759 119.070 -0.001 0.000 2.592 274 H HA 0.554 5.100 4.556 -0.017 0.000 0.265 274 H C 0.383 175.727 175.328 0.027 0.000 0.955 274 H CA -0.176 55.882 56.048 0.017 0.000 1.175 274 H CB 0.143 29.905 29.762 0.001 0.000 1.433 274 H HN 0.221 nan 8.280 nan 0.000 0.537 275 S N 1.278 117.005 115.700 0.045 0.000 2.300 275 S HA 0.253 4.713 4.470 -0.016 0.000 0.172 275 S C -0.601 174.013 174.600 0.023 0.000 1.484 275 S CA -0.381 57.882 58.200 0.106 0.000 1.265 275 S CB 0.574 63.860 63.200 0.142 0.000 1.313 275 S HN 0.438 nan 8.310 nan 0.000 0.387 276 V N 1.368 121.290 119.914 0.014 0.000 2.546 276 V HA 0.597 4.707 4.120 -0.016 0.000 0.284 276 V C 0.042 176.130 176.094 -0.011 0.000 1.050 276 V CA -0.616 61.655 62.300 -0.048 0.000 0.981 276 V CB 1.284 32.984 31.823 -0.205 0.000 0.990 276 V HN 0.579 nan 8.190 nan 0.000 0.474 277 R N 4.417 124.906 120.500 -0.019 0.000 2.294 277 R HA 0.569 4.899 4.340 -0.016 0.000 0.319 277 R C -0.748 175.544 176.300 -0.014 0.000 0.984 277 R CA -0.573 55.528 56.100 0.002 0.000 0.861 277 R CB 1.774 32.078 30.300 0.008 0.000 1.104 277 R HN 0.817 nan 8.270 nan 0.000 0.451 278 V N 5.613 125.532 119.914 0.008 0.000 2.740 278 V HA 0.047 4.157 4.120 -0.016 0.000 0.303 278 V C -0.178 175.918 176.094 0.002 0.000 1.054 278 V CA -0.221 62.086 62.300 0.011 0.000 1.106 278 V CB 1.027 32.873 31.823 0.039 0.000 0.957 278 V HN 0.612 nan 8.190 nan 0.000 0.486 279 L N 5.853 127.074 121.223 -0.002 0.000 2.281 279 L HA 0.398 4.728 4.340 -0.016 0.000 0.285 279 L C 0.023 176.897 176.870 0.007 0.000 1.074 279 L CA 0.104 54.944 54.840 -0.001 0.000 0.817 279 L CB 0.939 42.995 42.059 -0.004 0.000 1.168 279 L HN 0.723 nan 8.230 nan 0.000 0.434 280 D N 5.617 126.021 120.400 0.007 0.000 2.346 280 D HA 0.258 4.888 4.640 -0.016 0.000 0.260 280 D C -0.605 175.699 176.300 0.007 0.000 1.252 280 D CA 0.444 54.449 54.000 0.008 0.000 0.895 280 D CB 0.105 40.908 40.800 0.007 0.000 1.097 280 D HN 0.430 nan 8.370 nan 0.000 0.489 281 I N 2.250 122.825 120.570 0.008 0.000 2.608 281 I HA 0.584 4.744 4.170 -0.016 0.000 0.295 281 I C 0.705 176.824 176.117 0.004 0.000 1.049 281 I CA -0.959 60.345 61.300 0.006 0.000 1.063 281 I CB 2.490 40.494 38.000 0.007 0.000 1.248 281 I HN 0.341 nan 8.210 nan 0.000 0.424 282 G N 4.021 112.823 108.800 0.002 0.000 2.533 282 G HA2 0.666 4.616 3.960 -0.016 0.000 0.304 282 G HA3 0.666 4.616 3.960 -0.016 0.000 0.304 282 G C -1.951 172.948 174.900 -0.002 0.000 1.263 282 G CA -0.608 44.492 45.100 0.001 0.000 0.964 282 G HN 0.381 nan 8.290 nan 0.000 0.479 283 L N 1.212 122.432 121.223 -0.004 0.000 2.265 283 L HA 0.517 4.847 4.340 -0.016 0.000 0.289 283 L C -1.086 175.782 176.870 -0.003 0.000 1.033 283 L CA -0.763 54.074 54.840 -0.006 0.000 0.814 283 L CB 1.171 43.224 42.059 -0.010 0.000 1.203 283 L HN 0.283 nan 8.230 nan 0.000 0.423 284 D N 6.406 126.805 120.400 -0.002 0.000 2.256 284 D HA 0.482 5.112 4.640 -0.016 0.000 0.240 284 D C -0.165 176.136 176.300 0.001 0.000 1.062 284 D CA -0.009 53.991 54.000 0.000 0.000 0.832 284 D CB 1.862 42.663 40.800 0.002 0.000 1.135 284 D HN 0.518 nan 8.370 nan 0.000 0.484 285 M N 0.000 119.601 119.600 0.002 0.000 2.572 285 M HA 0.000 4.470 4.480 -0.016 0.000 0.227 285 M CA 0.000 55.302 55.300 0.003 0.000 0.988 285 M CB 0.000 32.602 32.600 0.003 0.000 1.302 285 M HN 0.000 nan 8.290 nan 0.000 0.411