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_E 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 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.854 174.900 -0.076 0.000 0.946 2 G CA 0.000 45.110 45.100 0.017 0.000 0.502 3 L N 2.967 124.070 121.223 -0.199 0.000 2.417 3 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 3 L C 1.393 178.178 176.870 -0.142 0.000 1.158 3 L CA -0.244 54.403 54.840 -0.322 0.000 0.819 3 L CB 1.455 43.307 42.059 -0.345 0.000 1.112 3 L HN 0.535 nan 8.230 nan 0.000 0.458 4 S N 0.440 116.079 115.700 -0.102 0.000 2.632 4 S HA 0.141 4.611 4.470 -0.000 0.000 0.267 4 S C 0.680 175.285 174.600 0.009 0.000 1.193 4 S CA -0.677 57.526 58.200 0.004 0.000 1.003 4 S CB 0.894 64.149 63.200 0.092 0.000 1.073 4 S HN 0.645 nan 8.310 nan 0.000 0.553 5 D N 0.469 120.913 120.400 0.072 0.000 2.097 5 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 5 D C 1.750 178.131 176.300 0.135 0.000 0.989 5 D CA 1.430 55.480 54.000 0.082 0.000 0.827 5 D CB -0.264 40.589 40.800 0.088 0.000 0.966 5 D HN 0.856 nan 8.370 nan 0.000 0.456 6 W N 2.353 123.637 121.300 -0.027 0.000 2.584 6 W HA 0.039 4.699 4.660 -0.000 0.000 0.264 6 W C 1.306 177.805 176.519 -0.033 0.000 1.264 6 W CA 0.397 57.728 57.345 -0.023 0.000 1.306 6 W CB -0.346 29.106 29.460 -0.013 0.000 1.110 6 W HN -0.034 nan 8.180 nan 0.000 0.606 7 E N 0.821 120.796 120.200 -0.376 0.000 2.072 7 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 7 E C 2.221 178.631 176.600 -0.317 0.000 0.982 7 E CA 1.143 57.233 56.400 -0.517 0.000 0.803 7 E CB -0.338 29.108 29.700 -0.423 0.000 0.755 7 E HN 0.018 nan 8.360 nan 0.000 0.453 8 L N 0.826 121.935 121.223 -0.190 0.000 2.046 8 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 8 L C 2.177 178.989 176.870 -0.096 0.000 1.077 8 L CA 1.920 56.684 54.840 -0.127 0.000 0.747 8 L CB -0.816 41.200 42.059 -0.071 0.000 0.896 8 L HN 0.069 nan 8.230 nan 0.000 0.432 9 A N -1.176 121.604 122.820 -0.066 0.000 1.930 9 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 9 A C 2.431 179.972 177.584 -0.071 0.000 1.175 9 A CA 1.591 53.609 52.037 -0.031 0.000 0.627 9 A CB -0.867 18.156 19.000 0.037 0.000 0.815 9 A HN 0.462 nan 8.150 nan 0.000 0.443 10 A N -0.033 122.691 122.820 -0.159 0.000 1.898 10 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 10 A C 2.514 180.004 177.584 -0.157 0.000 1.181 10 A CA 2.000 53.911 52.037 -0.210 0.000 0.620 10 A CB -1.042 17.695 19.000 -0.438 0.000 0.819 10 A HN 1.007 nan 8.150 nan 0.000 0.442 11 A N -0.052 122.672 122.820 -0.160 0.000 1.883 11 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 11 A C 2.243 179.780 177.584 -0.080 0.000 1.186 11 A CA 1.631 53.597 52.037 -0.118 0.000 0.624 11 A CB -0.534 18.392 19.000 -0.123 0.000 0.822 11 A HN 0.546 nan 8.150 nan 0.000 0.444 12 R N -0.610 119.850 120.500 -0.068 0.000 2.091 12 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 12 R C 2.446 178.723 176.300 -0.038 0.000 1.136 12 R CA 1.286 57.360 56.100 -0.043 0.000 0.959 12 R CB -0.492 29.789 30.300 -0.031 0.000 0.856 12 R HN 0.534 nan 8.270 nan 0.000 0.437 13 A N 1.065 123.860 122.820 -0.043 0.000 1.930 13 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 13 A C 2.336 179.896 177.584 -0.039 0.000 1.175 13 A CA 1.576 53.593 52.037 -0.034 0.000 0.627 13 A CB -0.488 18.494 19.000 -0.030 0.000 0.815 13 A HN 0.400 nan 8.150 nan 0.000 0.443 14 A N 0.522 123.311 122.820 -0.052 0.000 1.872 14 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 14 A C 2.107 179.664 177.584 -0.044 0.000 1.187 14 A CA 1.567 53.573 52.037 -0.053 0.000 0.614 14 A CB -0.762 18.199 19.000 -0.066 0.000 0.826 14 A HN 1.100 nan 8.150 nan 0.000 0.442 15 I N -1.398 119.146 120.570 -0.043 0.000 2.361 15 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 15 I C 2.196 178.296 176.117 -0.029 0.000 1.133 15 I CA 1.797 63.076 61.300 -0.036 0.000 1.413 15 I CB -0.479 37.499 38.000 -0.036 0.000 1.073 15 I HN 0.166 nan 8.210 nan 0.000 0.424 16 A N 1.183 123.987 122.820 -0.028 0.000 1.929 16 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 16 A C 2.464 180.034 177.584 -0.024 0.000 1.176 16 A CA 1.435 53.458 52.037 -0.023 0.000 0.628 16 A CB -0.593 18.395 19.000 -0.021 0.000 0.816 16 A HN 0.528 nan 8.150 nan 0.000 0.444 17 R N -0.744 119.740 120.500 -0.026 0.000 2.115 17 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 17 R C 2.367 178.654 176.300 -0.022 0.000 1.100 17 R CA 0.878 56.964 56.100 -0.024 0.000 0.980 17 R CB -0.508 29.777 30.300 -0.026 0.000 0.875 17 R HN 0.508 nan 8.270 nan 0.000 0.445 18 G N 1.574 110.359 108.800 -0.024 0.000 2.433 18 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 18 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 18 G C 1.433 176.326 174.900 -0.011 0.000 1.186 18 G CA 0.527 45.615 45.100 -0.019 0.000 0.779 18 G HN 0.110 nan 8.290 nan 0.000 0.543 19 L N 0.402 121.616 121.223 -0.015 0.000 2.083 19 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 19 L C 2.516 179.380 176.870 -0.012 0.000 1.083 19 L CA 1.423 56.256 54.840 -0.011 0.000 0.752 19 L CB -0.404 41.647 42.059 -0.014 0.000 0.899 19 L HN 0.239 nan 8.230 nan 0.000 0.433 20 D N 0.197 120.585 120.400 -0.020 0.000 2.144 20 D HA -0.213 4.427 4.640 -0.000 0.000 0.199 20 D C 2.015 178.295 176.300 -0.034 0.000 0.984 20 D CA 1.251 55.230 54.000 -0.034 0.000 0.834 20 D CB 0.149 40.925 40.800 -0.039 0.000 0.955 20 D HN 0.315 nan 8.370 nan 0.000 0.465 21 E N -0.378 119.818 120.200 -0.005 0.000 2.106 21 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 21 E C 1.412 178.068 176.600 0.095 0.000 0.984 21 E CA 0.998 57.419 56.400 0.035 0.000 0.806 21 E CB 0.048 29.773 29.700 0.041 0.000 0.750 21 E HN 0.338 nan 8.360 nan 0.000 0.458 22 D N 0.239 120.677 120.400 0.064 0.000 2.137 22 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 22 D C 1.715 178.076 176.300 0.102 0.000 0.970 22 D CA 0.765 54.817 54.000 0.087 0.000 0.837 22 D CB 0.183 41.008 40.800 0.042 0.000 0.981 22 D HN 0.116 nan 8.370 nan 0.000 0.475 23 L N 0.583 121.829 121.223 0.038 0.000 2.567 23 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 23 L C 2.112 178.953 176.870 -0.048 0.000 1.119 23 L CA 0.009 54.856 54.840 0.013 0.000 0.871 23 L CB -0.076 41.979 42.059 -0.006 0.000 1.036 23 L HN -0.017 nan 8.230 nan 0.000 0.459 24 R N -0.504 119.904 120.500 -0.153 0.000 2.285 24 R HA -0.145 4.195 4.340 -0.000 0.000 0.213 24 R C 0.874 176.853 176.300 -0.535 0.000 1.068 24 R CA 1.261 57.147 56.100 -0.355 0.000 1.004 24 R CB -0.390 29.643 30.300 -0.444 0.000 0.873 24 R HN 0.304 nan 8.270 nan 0.000 0.467 25 Y N 0.418 120.714 120.300 -0.006 0.000 2.458 25 Y HA 0.419 4.969 4.550 -0.000 0.000 0.256 25 Y C 1.047 176.945 175.900 -0.004 0.000 1.159 25 Y CA 0.349 58.446 58.100 -0.005 0.000 1.261 25 Y CB 1.205 39.662 38.460 -0.005 0.000 1.119 25 Y HN 0.388 nan 8.280 nan 0.000 0.524 26 G N 0.225 109.069 108.800 0.074 0.000 2.347 26 G HA2 0.070 4.030 3.960 -0.000 0.000 0.477 26 G HA3 0.070 4.030 3.960 -0.000 0.000 0.477 26 G C -3.050 171.877 174.900 0.045 0.000 1.349 26 G CA -1.305 43.826 45.100 0.052 0.000 1.000 26 G HN -0.151 nan 8.290 nan 0.000 0.605 27 P HA 0.314 nan 4.420 nan 0.000 0.277 27 P C -0.699 176.618 177.300 0.029 0.000 1.271 27 P CA -0.284 62.830 63.100 0.024 0.000 0.795 27 P CB 0.769 32.478 31.700 0.015 0.000 1.101 28 D N 0.352 120.765 120.400 0.022 0.000 2.482 28 D HA -0.031 4.609 4.640 -0.000 0.000 0.244 28 D C 1.323 177.632 176.300 0.015 0.000 1.242 28 D CA 0.032 54.044 54.000 0.019 0.000 1.097 28 D CB -0.535 40.273 40.800 0.014 0.000 1.109 28 D HN -0.005 nan 8.370 nan 0.000 0.510 29 V N 3.603 123.527 119.914 0.017 0.000 2.287 29 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 29 V C 2.320 178.419 176.094 0.009 0.000 1.053 29 V CA 2.979 65.286 62.300 0.013 0.000 1.027 29 V CB -0.587 31.244 31.823 0.014 0.000 0.646 29 V HN 0.739 nan 8.190 nan 0.000 0.447 30 T N -2.498 112.060 114.554 0.007 0.000 2.746 30 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 30 T C 1.852 176.554 174.700 0.004 0.000 1.039 30 T CA 2.416 64.519 62.100 0.004 0.000 1.142 30 T CB -0.839 68.030 68.868 0.002 0.000 0.866 30 T HN 0.554 nan 8.240 nan 0.000 0.444 31 T N 2.061 116.618 114.554 0.005 0.000 2.777 31 T HA 0.071 4.421 4.350 -0.000 0.000 0.266 31 T C 1.791 176.494 174.700 0.005 0.000 1.040 31 T CA 1.041 63.143 62.100 0.005 0.000 1.141 31 T CB -0.394 68.477 68.868 0.005 0.000 0.868 31 T HN 0.156 nan 8.240 nan 0.000 0.444 32 L N 1.171 122.398 121.223 0.006 0.000 2.046 32 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 32 L C 2.716 179.589 176.870 0.005 0.000 1.077 32 L CA 1.485 56.329 54.840 0.006 0.000 0.747 32 L CB -1.262 40.801 42.059 0.008 0.000 0.896 32 L HN 0.243 nan 8.230 nan 0.000 0.432 33 A N -1.535 121.288 122.820 0.005 0.000 2.016 33 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 33 A C 2.297 179.883 177.584 0.004 0.000 1.162 33 A CA 1.766 53.806 52.037 0.004 0.000 0.662 33 A CB -0.678 18.324 19.000 0.004 0.000 0.812 33 A HN 0.507 nan 8.150 nan 0.000 0.450 34 T N -3.934 110.622 114.554 0.003 0.000 3.040 34 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 34 T C 0.470 175.172 174.700 0.003 0.000 1.064 34 T CA 0.620 62.721 62.100 0.003 0.000 1.110 34 T CB -0.268 68.602 68.868 0.002 0.000 0.921 34 T HN 0.653 nan 8.240 nan 0.000 0.480 35 V N 3.591 123.507 119.914 0.004 0.000 2.540 35 V HA 0.659 4.779 4.120 -0.000 0.000 0.302 35 V C -2.899 173.198 176.094 0.005 0.000 1.035 35 V CA -2.768 59.535 62.300 0.004 0.000 0.873 35 V CB 2.187 34.012 31.823 0.004 0.000 0.992 35 V HN 0.121 nan 8.190 nan 0.000 0.428 36 P HA 0.225 nan 4.420 nan 0.000 0.275 36 P C 0.544 177.848 177.300 0.007 0.000 1.228 36 P CA 0.072 63.175 63.100 0.005 0.000 0.786 36 P CB 1.715 33.418 31.700 0.005 0.000 0.927 37 A N 2.920 125.744 122.820 0.007 0.000 2.076 37 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 37 A C 1.959 179.549 177.584 0.009 0.000 1.160 37 A CA 2.078 54.120 52.037 0.008 0.000 0.653 37 A CB -1.390 17.614 19.000 0.007 0.000 0.801 37 A HN 0.657 nan 8.150 nan 0.000 0.455 38 S N -0.602 115.102 115.700 0.008 0.000 2.558 38 S HA 0.506 4.976 4.470 -0.000 0.000 0.217 38 S C 0.941 175.547 174.600 0.009 0.000 0.975 38 S CA 0.206 58.412 58.200 0.009 0.000 0.912 38 S CB -0.528 62.677 63.200 0.007 0.000 0.776 38 S HN 0.846 nan 8.310 nan 0.000 0.526 39 A N 1.526 124.352 122.820 0.009 0.000 2.511 39 A HA 0.516 4.836 4.320 -0.000 0.000 0.242 39 A C 0.315 177.906 177.584 0.012 0.000 1.069 39 A CA 0.215 52.258 52.037 0.009 0.000 0.763 39 A CB 0.026 19.031 19.000 0.008 0.000 1.001 39 A HN 0.301 nan 8.150 nan 0.000 0.498 40 T N 1.196 115.757 114.554 0.013 0.000 2.909 40 T HA 0.773 5.123 4.350 -0.000 0.000 0.299 40 T C -0.339 174.370 174.700 0.015 0.000 1.073 40 T CA 0.033 62.143 62.100 0.016 0.000 0.999 40 T CB 1.816 70.695 68.868 0.018 0.000 1.098 40 T HN 1.026 nan 8.240 nan 0.000 0.477 41 T N -0.502 114.062 114.554 0.017 0.000 2.816 41 T HA 0.665 5.014 4.350 -0.000 0.000 0.299 41 T C -0.973 173.738 174.700 0.019 0.000 1.230 41 T CA -0.866 61.243 62.100 0.015 0.000 1.007 41 T CB 1.675 70.549 68.868 0.010 0.000 1.289 41 T HN 0.407 nan 8.240 nan 0.000 0.508 42 T N 1.218 115.782 114.554 0.016 0.000 2.779 42 T HA 0.782 5.132 4.350 -0.000 0.000 0.280 42 T C -0.394 174.313 174.700 0.012 0.000 0.987 42 T CA -0.521 61.590 62.100 0.018 0.000 0.966 42 T CB 1.103 69.981 68.868 0.016 0.000 0.933 42 T HN 1.038 nan 8.240 nan 0.000 0.442 43 A N 2.471 125.298 122.820 0.011 0.000 2.469 43 A HA 0.904 5.224 4.320 -0.000 0.000 0.299 43 A C -0.505 177.081 177.584 0.003 0.000 1.098 43 A CA -0.764 51.275 52.037 0.003 0.000 0.737 43 A CB 1.701 20.699 19.000 -0.004 0.000 1.312 43 A HN 0.663 nan 8.150 nan 0.000 0.414 44 S N 0.160 115.861 115.700 0.001 0.000 2.536 44 S HA 0.576 5.046 4.470 -0.000 0.000 0.287 44 S C -0.963 173.636 174.600 -0.002 0.000 1.101 44 S CA -0.480 57.720 58.200 0.002 0.000 0.950 44 S CB 1.218 64.421 63.200 0.005 0.000 1.056 44 S HN 0.552 nan 8.310 nan 0.000 0.481 45 L N 3.287 124.508 121.223 -0.003 0.000 2.261 45 L HA 0.568 4.908 4.340 -0.000 0.000 0.289 45 L C -0.213 176.657 176.870 0.001 0.000 1.059 45 L CA -0.604 54.234 54.840 -0.004 0.000 0.816 45 L CB 0.916 42.971 42.059 -0.006 0.000 1.191 45 L HN 0.454 nan 8.230 nan 0.000 0.431 46 V N 1.646 121.561 119.914 0.001 0.000 2.680 46 V HA 0.603 4.723 4.120 -0.000 0.000 0.309 46 V C 0.230 176.326 176.094 0.003 0.000 1.052 46 V CA -0.391 61.911 62.300 0.003 0.000 0.908 46 V CB 2.146 33.971 31.823 0.003 0.000 1.001 46 V HN 0.765 nan 8.190 nan 0.000 0.431 47 T N 3.290 117.847 114.554 0.004 0.000 2.884 47 T HA 0.458 4.808 4.350 -0.000 0.000 0.298 47 T C 0.642 175.344 174.700 0.003 0.000 0.998 47 T CA -0.431 61.672 62.100 0.004 0.000 1.124 47 T CB 1.232 70.102 68.868 0.004 0.000 0.931 47 T HN 0.781 nan 8.240 nan 0.000 0.531 48 R N 0.656 121.159 120.500 0.004 0.000 2.276 48 R HA 0.183 4.523 4.340 -0.000 0.000 0.196 48 R C 0.897 177.199 176.300 0.003 0.000 0.961 48 R CA 0.405 56.507 56.100 0.003 0.000 1.024 48 R CB 0.156 30.458 30.300 0.004 0.000 0.940 48 R HN 0.913 nan 8.270 nan 0.000 0.480 49 E N -1.475 118.727 120.200 0.003 0.000 2.456 49 E HA 0.667 5.017 4.350 -0.000 0.000 0.276 49 E C -1.306 175.295 176.600 0.001 0.000 0.981 49 E CA -1.283 55.118 56.400 0.002 0.000 0.814 49 E CB 1.231 30.932 29.700 0.002 0.000 1.382 49 E HN -0.074 nan 8.360 nan 0.000 0.459 50 A N 0.067 122.887 122.820 -0.000 0.000 2.302 50 A HA 0.820 5.140 4.320 -0.000 0.000 0.285 50 A C 0.296 177.879 177.584 -0.002 0.000 1.105 50 A CA 0.442 52.478 52.037 -0.001 0.000 0.816 50 A CB 0.761 19.760 19.000 -0.002 0.000 1.067 50 A HN 0.899 nan 8.150 nan 0.000 0.489 51 G N -1.180 107.619 108.800 -0.002 0.000 2.323 51 G HA2 0.479 4.439 3.960 -0.000 0.000 0.291 51 G HA3 0.479 4.439 3.960 -0.000 0.000 0.291 51 G C -1.643 173.254 174.900 -0.005 0.000 1.278 51 G CA -0.114 44.984 45.100 -0.003 0.000 0.860 51 G HN 1.132 nan 8.290 nan 0.000 0.504 52 V N 0.184 120.093 119.914 -0.009 0.000 2.483 52 V HA 0.647 4.767 4.120 -0.000 0.000 0.295 52 V C 0.279 176.365 176.094 -0.014 0.000 1.035 52 V CA -0.717 61.576 62.300 -0.013 0.000 0.896 52 V CB 1.384 33.196 31.823 -0.020 0.000 0.986 52 V HN 1.048 nan 8.190 nan 0.000 0.447 53 V N 4.997 124.906 119.914 -0.008 0.000 2.509 53 V HA 0.923 5.043 4.120 -0.000 0.000 0.284 53 V C 0.118 176.212 176.094 0.001 0.000 1.047 53 V CA 0.215 62.515 62.300 0.000 0.000 0.952 53 V CB 1.098 32.927 31.823 0.010 0.000 0.988 53 V HN 1.189 nan 8.190 nan 0.000 0.469 54 A N 4.329 127.157 122.820 0.013 0.000 2.549 54 A HA 0.786 5.106 4.320 -0.000 0.000 0.297 54 A C 0.519 178.160 177.584 0.095 0.000 1.061 54 A CA -0.046 52.014 52.037 0.039 0.000 0.690 54 A CB 1.553 20.533 19.000 -0.032 0.000 1.287 54 A HN 2.424 nan 8.150 nan 0.000 0.402 55 G N 0.035 108.945 108.800 0.184 0.000 2.132 55 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.234 55 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.234 55 G C 0.557 175.497 174.900 0.067 0.000 0.989 55 G CA 0.392 45.573 45.100 0.135 0.000 0.676 55 G HN 1.039 nan 8.290 nan 0.000 0.522 56 L N 1.110 122.373 121.223 0.066 0.000 2.083 56 L HA 0.046 4.386 4.340 -0.000 0.000 0.209 56 L C 2.399 179.280 176.870 0.018 0.000 1.083 56 L CA 2.428 57.289 54.840 0.035 0.000 0.752 56 L CB -0.602 41.481 42.059 0.039 0.000 0.899 56 L HN 0.333 nan 8.230 nan 0.000 0.433 57 D N -0.970 119.439 120.400 0.015 0.000 2.178 57 D HA -0.136 4.503 4.640 -0.000 0.000 0.201 57 D C 2.306 178.592 176.300 -0.023 0.000 0.980 57 D CA 1.034 55.030 54.000 -0.007 0.000 0.842 57 D CB -0.022 40.757 40.800 -0.035 0.000 0.948 57 D HN 0.195 nan 8.370 nan 0.000 0.472 58 V N 1.424 121.321 119.914 -0.028 0.000 2.594 58 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 58 V C 2.501 178.573 176.094 -0.037 0.000 1.069 58 V CA 1.544 63.822 62.300 -0.036 0.000 1.082 58 V CB -0.647 31.161 31.823 -0.026 0.000 0.680 58 V HN 0.175 nan 8.190 nan 0.000 0.469 59 A N -0.166 122.634 122.820 -0.033 0.000 1.872 59 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 59 A C 2.071 179.596 177.584 -0.098 0.000 1.187 59 A CA 1.359 53.362 52.037 -0.058 0.000 0.614 59 A CB -0.447 18.526 19.000 -0.045 0.000 0.826 59 A HN 0.382 nan 8.150 nan 0.000 0.442 60 L N -0.062 121.122 121.223 -0.066 0.000 2.046 60 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 60 L C 2.446 179.296 176.870 -0.033 0.000 1.077 60 L CA 1.424 56.229 54.840 -0.058 0.000 0.747 60 L CB -1.336 40.761 42.059 0.063 0.000 0.896 60 L HN 0.369 nan 8.230 nan 0.000 0.432 61 L N -1.281 119.933 121.223 -0.016 0.000 2.265 61 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 61 L C 2.213 179.067 176.870 -0.028 0.000 1.117 61 L CA 1.066 55.902 54.840 -0.007 0.000 0.782 61 L CB -0.861 41.184 42.059 -0.022 0.000 0.914 61 L HN 0.290 nan 8.230 nan 0.000 0.441 62 T N -0.308 114.209 114.554 -0.061 0.000 2.896 62 T HA -0.051 4.299 4.350 -0.000 0.000 0.263 62 T C 1.861 176.507 174.700 -0.089 0.000 1.050 62 T CA 0.636 62.696 62.100 -0.066 0.000 1.140 62 T CB 0.048 68.874 68.868 -0.071 0.000 0.877 62 T HN 0.020 nan 8.240 nan 0.000 0.457 63 L N 1.936 123.053 121.223 -0.177 0.000 2.072 63 L HA 0.083 4.423 4.340 -0.000 0.000 0.205 63 L C 2.212 179.056 176.870 -0.043 0.000 1.079 63 L CA 1.367 56.045 54.840 -0.271 0.000 0.752 63 L CB -1.433 40.119 42.059 -0.845 0.000 0.906 63 L HN 0.160 nan 8.230 nan 0.000 0.436 64 N N -0.042 118.703 118.700 0.075 0.000 2.094 64 N HA -0.241 4.499 4.740 -0.000 0.000 0.191 64 N C 1.875 177.434 175.510 0.081 0.000 1.023 64 N CA 1.293 54.450 53.050 0.178 0.000 0.857 64 N CB -0.089 38.480 38.487 0.138 0.000 1.013 64 N HN 0.324 nan 8.380 nan 0.000 0.426 65 E N 0.192 120.411 120.200 0.031 0.000 2.106 65 E HA -0.021 4.328 4.350 -0.000 0.000 0.192 65 E C 1.734 178.342 176.600 0.013 0.000 0.984 65 E CA 0.604 57.013 56.400 0.015 0.000 0.806 65 E CB 0.061 29.759 29.700 -0.003 0.000 0.750 65 E HN 0.108 nan 8.360 nan 0.000 0.458 66 V N -0.130 119.787 119.914 0.005 0.000 2.500 66 V HA -0.057 4.062 4.120 -0.000 0.000 0.243 66 V C 2.043 178.152 176.094 0.025 0.000 1.039 66 V CA 1.241 63.543 62.300 0.004 0.000 1.053 66 V CB -0.177 31.636 31.823 -0.017 0.000 0.695 66 V HN 0.243 nan 8.190 nan 0.000 0.463 67 L N -0.449 120.805 121.223 0.052 0.000 2.556 67 L HA 0.562 4.901 4.340 -0.000 0.000 0.226 67 L C 1.056 177.995 176.870 0.115 0.000 1.089 67 L CA 0.665 55.561 54.840 0.093 0.000 0.864 67 L CB -0.008 42.139 42.059 0.147 0.000 1.067 67 L HN 0.494 nan 8.230 nan 0.000 0.477 68 G N -0.076 108.801 108.800 0.128 0.000 2.705 68 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 68 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 68 G C 0.425 175.400 174.900 0.124 0.000 1.285 68 G CA -0.267 44.893 45.100 0.099 0.000 0.800 68 G HN 0.007 nan 8.290 nan 0.000 0.611 69 T N 0.771 115.357 114.554 0.052 0.000 2.653 69 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 69 T C 1.801 176.364 174.700 -0.228 0.000 1.035 69 T CA 1.913 63.978 62.100 -0.058 0.000 1.154 69 T CB -0.209 68.628 68.868 -0.052 0.000 0.862 69 T HN 0.610 nan 8.240 nan 0.000 0.441 70 N N 0.884 119.512 118.700 -0.121 0.000 2.362 70 N HA 0.180 4.920 4.740 -0.000 0.000 0.211 70 N C 1.382 176.844 175.510 -0.080 0.000 1.170 70 N CA 0.128 53.100 53.050 -0.130 0.000 0.828 70 N CB 0.182 38.627 38.487 -0.070 0.000 1.034 70 N HN 0.528 nan 8.380 nan 0.000 0.475 71 G N -0.452 108.330 108.800 -0.030 0.000 2.986 71 G HA2 0.092 4.052 3.960 -0.000 0.000 0.213 71 G HA3 0.092 4.052 3.960 -0.000 0.000 0.213 71 G C -0.016 174.991 174.900 0.179 0.000 1.156 71 G CA 0.157 45.313 45.100 0.094 0.000 0.763 71 G HN 0.373 nan 8.290 nan 0.000 0.547 72 Y N -2.325 117.974 120.300 -0.001 0.000 2.689 72 Y HA 0.792 5.342 4.550 -0.000 0.000 0.333 72 Y C -0.993 174.907 175.900 -0.000 0.000 1.208 72 Y CA -2.221 55.879 58.100 -0.000 0.000 1.055 72 Y CB 1.119 39.578 38.460 -0.001 0.000 1.304 72 Y HN -0.087 nan 8.280 nan 0.000 0.455 73 R N 1.419 122.016 120.500 0.161 0.000 2.575 73 R HA 0.734 5.074 4.340 -0.000 0.000 0.293 73 R C -2.181 174.213 176.300 0.155 0.000 0.983 73 R CA -0.905 55.233 56.100 0.064 0.000 0.887 73 R CB 2.184 32.496 30.300 0.020 0.000 1.184 73 R HN 0.738 nan 8.270 nan 0.000 0.445 74 V N 6.810 126.806 119.914 0.137 0.000 2.368 74 V HA 0.110 4.230 4.120 -0.000 0.000 0.266 74 V C 0.794 176.928 176.094 0.066 0.000 1.045 74 V CA -0.440 61.935 62.300 0.126 0.000 0.899 74 V CB 1.226 33.130 31.823 0.135 0.000 1.006 74 V HN 0.747 nan 8.190 nan 0.000 0.470 75 L N 2.583 123.839 121.223 0.054 0.000 2.240 75 L HA 0.303 4.642 4.340 -0.000 0.000 0.211 75 L C 0.650 177.538 176.870 0.030 0.000 1.106 75 L CA 1.138 55.999 54.840 0.035 0.000 0.793 75 L CB -0.988 41.089 42.059 0.029 0.000 0.927 75 L HN 0.731 nan 8.230 nan 0.000 0.446 76 D N -1.318 119.103 120.400 0.034 0.000 2.720 76 D HA 0.455 5.095 4.640 -0.000 0.000 0.239 76 D C -0.910 175.407 176.300 0.029 0.000 1.218 76 D CA -0.496 53.520 54.000 0.028 0.000 0.748 76 D CB 1.616 42.429 40.800 0.021 0.000 1.387 76 D HN 0.109 nan 8.370 nan 0.000 0.438 77 R N 0.300 120.816 120.500 0.027 0.000 2.692 77 R HA 0.770 5.110 4.340 -0.000 0.000 0.269 77 R C -1.810 174.504 176.300 0.023 0.000 1.030 77 R CA -0.922 55.194 56.100 0.027 0.000 0.882 77 R CB 0.860 31.180 30.300 0.033 0.000 1.250 77 R HN 0.147 nan 8.270 nan 0.000 0.465 78 V N 0.905 120.832 119.914 0.022 0.000 3.109 78 V HA 0.354 4.474 4.120 -0.000 0.000 0.317 78 V C -0.262 175.847 176.094 0.026 0.000 1.074 78 V CA -0.653 61.660 62.300 0.021 0.000 1.033 78 V CB 1.919 33.752 31.823 0.017 0.000 1.111 78 V HN 0.730 nan 8.190 nan 0.000 0.458 79 E N 1.361 121.577 120.200 0.025 0.000 2.277 79 E HA 0.284 4.634 4.350 -0.000 0.000 0.274 79 E C -0.949 175.671 176.600 0.034 0.000 1.022 79 E CA -0.572 55.847 56.400 0.032 0.000 0.853 79 E CB 0.906 30.623 29.700 0.029 0.000 1.086 79 E HN 0.550 nan 8.360 nan 0.000 0.397 80 D N -0.057 120.374 120.400 0.051 0.000 2.455 80 D HA 0.288 4.928 4.640 -0.000 0.000 0.241 80 D C 1.089 177.401 176.300 0.020 0.000 1.138 80 D CA 1.415 55.447 54.000 0.053 0.000 0.877 80 D CB 0.641 41.512 40.800 0.119 0.000 1.187 80 D HN 0.627 nan 8.370 nan 0.000 0.451 81 G N 1.226 110.021 108.800 -0.007 0.000 2.176 81 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.232 81 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.232 81 G C 0.397 175.291 174.900 -0.009 0.000 0.986 81 G CA 0.117 45.204 45.100 -0.022 0.000 0.643 81 G HN 0.813 nan 8.290 nan 0.000 0.522 82 A N 0.709 123.529 122.820 0.000 0.000 2.363 82 A HA 0.710 5.030 4.320 -0.000 0.000 0.270 82 A C 0.734 178.317 177.584 -0.000 0.000 1.121 82 A CA -0.229 51.810 52.037 0.002 0.000 0.800 82 A CB 0.413 19.418 19.000 0.008 0.000 1.052 82 A HN 0.280 nan 8.150 nan 0.000 0.493 83 R N 1.496 121.995 120.500 -0.000 0.000 2.347 83 R HA 0.421 4.761 4.340 -0.000 0.000 0.304 83 R C -0.986 175.315 176.300 0.001 0.000 1.072 83 R CA -0.052 56.047 56.100 -0.001 0.000 0.980 83 R CB 0.897 31.197 30.300 -0.001 0.000 0.986 83 R HN 0.461 nan 8.270 nan 0.000 0.448 84 V N 6.517 126.431 119.914 0.000 0.000 2.789 84 V HA 0.471 4.591 4.120 -0.000 0.000 0.311 84 V C -2.067 174.027 176.094 0.001 0.000 1.073 84 V CA -1.921 60.380 62.300 0.002 0.000 0.921 84 V CB 2.850 34.675 31.823 0.003 0.000 1.009 84 V HN 0.687 nan 8.190 nan 0.000 0.426 85 P HA 0.459 nan 4.420 nan 0.000 0.280 85 P C -3.001 174.300 177.300 0.002 0.000 1.272 85 P CA -2.419 60.682 63.100 0.001 0.000 0.819 85 P CB 0.747 32.447 31.700 0.001 0.000 1.122 86 P HA 0.144 nan 4.420 nan 0.000 0.271 86 P C 0.868 178.169 177.300 0.002 0.000 1.216 86 P CA 1.163 64.264 63.100 0.002 0.000 0.771 86 P CB -0.153 31.547 31.700 0.001 0.000 0.864 87 G N 1.136 109.938 108.800 0.003 0.000 2.157 87 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 87 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 87 G C 0.178 175.080 174.900 0.004 0.000 0.979 87 G CA -0.153 44.949 45.100 0.003 0.000 0.650 87 G HN 0.586 nan 8.290 nan 0.000 0.529 88 E N 0.819 121.022 120.200 0.004 0.000 2.338 88 E HA 0.647 4.997 4.350 -0.000 0.000 0.272 88 E C 0.540 177.143 176.600 0.006 0.000 1.029 88 E CA 0.410 56.812 56.400 0.005 0.000 0.872 88 E CB 0.814 30.517 29.700 0.005 0.000 1.015 88 E HN 0.947 nan 8.360 nan 0.000 0.417 89 A N 5.888 128.712 122.820 0.007 0.000 2.343 89 A HA 0.252 4.572 4.320 -0.000 0.000 0.305 89 A C 0.808 178.398 177.584 0.009 0.000 1.308 89 A CA -0.357 51.684 52.037 0.007 0.000 0.949 89 A CB -0.106 18.898 19.000 0.008 0.000 1.148 89 A HN 0.847 nan 8.150 nan 0.000 0.545 90 L N 1.806 123.034 121.223 0.009 0.000 2.156 90 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 90 L C 1.016 177.894 176.870 0.013 0.000 1.095 90 L CA 0.886 55.733 54.840 0.011 0.000 0.770 90 L CB -0.234 41.831 42.059 0.010 0.000 0.914 90 L HN 0.792 nan 8.230 nan 0.000 0.439 91 M N -0.840 118.767 119.600 0.012 0.000 2.346 91 M HA 0.271 4.751 4.480 -0.000 0.000 0.287 91 M C -1.691 174.617 176.300 0.014 0.000 1.100 91 M CA -0.168 55.141 55.300 0.015 0.000 0.950 91 M CB 2.217 34.825 32.600 0.013 0.000 1.815 91 M HN -0.288 nan 8.290 nan 0.000 0.497 92 T N 5.619 120.186 114.554 0.021 0.000 2.779 92 T HA 0.721 5.071 4.350 -0.000 0.000 0.280 92 T C -0.632 174.088 174.700 0.034 0.000 0.987 92 T CA -0.449 61.664 62.100 0.021 0.000 0.966 92 T CB 1.009 69.889 68.868 0.020 0.000 0.933 92 T HN 0.542 nan 8.240 nan 0.000 0.442 93 L N 1.912 123.155 121.223 0.033 0.000 2.256 93 L HA 0.730 5.070 4.340 -0.000 0.000 0.261 93 L C 0.022 176.925 176.870 0.054 0.000 1.022 93 L CA -1.057 53.818 54.840 0.058 0.000 0.828 93 L CB 1.707 43.790 42.059 0.040 0.000 1.374 93 L HN 0.499 nan 8.230 nan 0.000 0.436 94 E N 0.271 120.519 120.200 0.079 0.000 2.260 94 E HA 0.752 5.102 4.350 -0.000 0.000 0.266 94 E C -1.750 174.905 176.600 0.090 0.000 0.887 94 E CA -0.437 56.001 56.400 0.063 0.000 0.777 94 E CB 2.130 31.861 29.700 0.052 0.000 1.205 94 E HN 0.702 nan 8.360 nan 0.000 0.414 95 A N 3.598 126.459 122.820 0.067 0.000 2.586 95 A HA 0.294 4.614 4.320 -0.000 0.000 0.290 95 A C -1.291 176.322 177.584 0.048 0.000 1.086 95 A CA -0.760 51.325 52.037 0.081 0.000 0.665 95 A CB 1.581 20.632 19.000 0.084 0.000 1.279 95 A HN 0.581 nan 8.150 nan 0.000 0.423 96 Q N 0.540 120.370 119.800 0.050 0.000 2.255 96 Q HA 0.120 4.460 4.340 -0.000 0.000 0.280 96 Q C 0.520 176.533 176.000 0.021 0.000 1.068 96 Q CA 0.908 56.730 55.803 0.032 0.000 0.911 96 Q CB 0.455 29.213 28.738 0.033 0.000 1.157 96 Q HN 0.785 nan 8.270 nan 0.000 0.380 97 T N 4.667 119.229 114.554 0.015 0.000 2.665 97 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 97 T C 1.525 176.228 174.700 0.005 0.000 1.035 97 T CA 1.698 63.803 62.100 0.008 0.000 1.151 97 T CB -0.043 68.829 68.868 0.008 0.000 0.862 97 T HN 0.617 nan 8.240 nan 0.000 0.438 98 R N 0.342 120.846 120.500 0.007 0.000 2.091 98 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 98 R C 2.906 179.207 176.300 0.002 0.000 1.136 98 R CA 1.419 57.522 56.100 0.005 0.000 0.959 98 R CB -0.776 29.528 30.300 0.007 0.000 0.856 98 R HN 0.485 nan 8.270 nan 0.000 0.437 99 G N 0.816 109.619 108.800 0.005 0.000 2.418 99 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 99 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 99 G C 1.426 176.316 174.900 -0.016 0.000 1.158 99 G CA 0.428 45.528 45.100 -0.001 0.000 0.771 99 G HN 0.138 nan 8.290 nan 0.000 0.545 100 L N -0.418 120.795 121.223 -0.017 0.000 2.027 100 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 100 L C 2.749 179.605 176.870 -0.023 0.000 1.074 100 L CA 0.339 55.161 54.840 -0.030 0.000 0.745 100 L CB -0.371 41.674 42.059 -0.023 0.000 0.898 100 L HN 0.132 nan 8.230 nan 0.000 0.433 101 L N -0.628 120.587 121.223 -0.013 0.000 2.131 101 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 101 L C 2.525 179.390 176.870 -0.009 0.000 1.092 101 L CA 1.805 56.640 54.840 -0.009 0.000 0.759 101 L CB -1.267 40.790 42.059 -0.004 0.000 0.903 101 L HN 0.205 nan 8.230 nan 0.000 0.435 102 T N -0.931 113.618 114.554 -0.009 0.000 2.851 102 T HA -0.020 4.330 4.350 -0.000 0.000 0.262 102 T C 1.927 176.619 174.700 -0.013 0.000 1.043 102 T CA 1.058 63.154 62.100 -0.006 0.000 1.140 102 T CB -0.137 68.729 68.868 -0.003 0.000 0.872 102 T HN 0.364 nan 8.240 nan 0.000 0.446 103 A N 1.330 124.136 122.820 -0.023 0.000 1.969 103 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 103 A C 2.073 179.637 177.584 -0.034 0.000 1.169 103 A CA 1.718 53.734 52.037 -0.035 0.000 0.635 103 A CB -0.610 18.356 19.000 -0.058 0.000 0.810 103 A HN 0.611 nan 8.150 nan 0.000 0.445 104 E N -0.288 119.894 120.200 -0.030 0.000 2.119 104 E HA -0.380 3.970 4.350 -0.000 0.000 0.221 104 E C 2.215 178.804 176.600 -0.019 0.000 1.062 104 E CA 2.169 58.554 56.400 -0.025 0.000 0.894 104 E CB -0.149 29.540 29.700 -0.017 0.000 0.785 104 E HN 0.436 nan 8.360 nan 0.000 0.472 105 R N -0.007 120.486 120.500 -0.013 0.000 2.075 105 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 105 R C 2.333 178.626 176.300 -0.011 0.000 1.126 105 R CA 2.300 58.395 56.100 -0.009 0.000 0.963 105 R CB -1.009 29.288 30.300 -0.004 0.000 0.858 105 R HN 0.217 nan 8.270 nan 0.000 0.435 106 T N 1.448 115.993 114.554 -0.015 0.000 2.720 106 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 106 T C 1.695 176.382 174.700 -0.022 0.000 1.037 106 T CA 1.858 63.947 62.100 -0.019 0.000 1.144 106 T CB -0.259 68.596 68.868 -0.022 0.000 0.864 106 T HN 0.501 nan 8.240 nan 0.000 0.444 107 M N 0.035 119.618 119.600 -0.027 0.000 2.200 107 M HA 0.029 4.508 4.480 -0.000 0.000 0.265 107 M C 1.832 178.123 176.300 -0.015 0.000 1.066 107 M CA 1.474 56.756 55.300 -0.030 0.000 1.127 107 M CB -0.337 32.234 32.600 -0.049 0.000 1.379 107 M HN 0.083 nan 8.290 nan 0.000 0.420 108 L N 1.944 123.160 121.223 -0.011 0.000 2.056 108 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 108 L C 2.192 179.070 176.870 0.012 0.000 1.078 108 L CA 1.633 56.473 54.840 -0.000 0.000 0.749 108 L CB -1.538 40.519 42.059 -0.002 0.000 0.901 108 L HN 0.403 nan 8.230 nan 0.000 0.433 109 N N -0.698 118.007 118.700 0.008 0.000 2.104 109 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 109 N C 1.769 177.298 175.510 0.032 0.000 1.024 109 N CA 0.955 54.013 53.050 0.015 0.000 0.853 109 N CB -0.309 38.173 38.487 -0.007 0.000 1.008 109 N HN 0.123 nan 8.380 nan 0.000 0.424 110 L N 0.701 121.935 121.223 0.018 0.000 2.005 110 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 110 L C 2.243 179.156 176.870 0.070 0.000 1.072 110 L CA 1.021 55.882 54.840 0.034 0.000 0.744 110 L CB -1.171 40.891 42.059 0.005 0.000 0.895 110 L HN -0.039 nan 8.230 nan 0.000 0.433 111 V N -0.198 119.743 119.914 0.043 0.000 2.407 111 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 111 V C 2.573 178.696 176.094 0.049 0.000 1.055 111 V CA 1.613 63.940 62.300 0.044 0.000 1.049 111 V CB -1.254 30.584 31.823 0.024 0.000 0.662 111 V HN 0.559 nan 8.190 nan 0.000 0.455 112 G N -1.102 107.730 108.800 0.054 0.000 2.403 112 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 112 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 112 G C 1.436 176.379 174.900 0.071 0.000 1.154 112 G CA 1.041 46.171 45.100 0.050 0.000 0.784 112 G HN 0.633 nan 8.290 nan 0.000 0.538 113 H N 0.516 119.588 119.070 0.003 0.000 2.299 113 H HA 0.128 4.684 4.556 -0.000 0.000 0.302 113 H C 2.506 177.835 175.328 0.003 0.000 1.078 113 H CA 1.285 57.334 56.048 0.003 0.000 1.323 113 H CB -0.224 29.539 29.762 0.001 0.000 1.381 113 H HN 0.221 nan 8.280 nan 0.000 0.498 114 L N -0.504 120.769 121.223 0.083 0.000 2.191 114 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 114 L C 2.396 179.241 176.870 -0.041 0.000 1.103 114 L CA 1.179 56.027 54.840 0.013 0.000 0.769 114 L CB -0.348 41.770 42.059 0.098 0.000 0.908 114 L HN 0.266 nan 8.230 nan 0.000 0.438 115 S N 0.100 115.788 115.700 -0.021 0.000 2.414 115 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 115 S C 2.077 176.646 174.600 -0.052 0.000 1.022 115 S CA 0.947 59.130 58.200 -0.028 0.000 0.958 115 S CB -0.248 62.949 63.200 -0.005 0.000 0.797 115 S HN 0.580 nan 8.310 nan 0.000 0.493 116 G N 1.878 110.633 108.800 -0.074 0.000 2.418 116 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.217 116 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.217 116 G C 1.316 176.152 174.900 -0.107 0.000 1.158 116 G CA 0.572 45.622 45.100 -0.083 0.000 0.771 116 G HN 0.467 nan 8.290 nan 0.000 0.545 117 I N 1.235 121.702 120.570 -0.172 0.000 2.202 117 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 117 I C 3.292 179.349 176.117 -0.101 0.000 1.091 117 I CA 1.004 62.208 61.300 -0.160 0.000 1.368 117 I CB -0.246 37.635 38.000 -0.198 0.000 1.058 117 I HN 0.242 nan 8.210 nan 0.000 0.410 118 A N 0.242 123.005 122.820 -0.096 0.000 1.972 118 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 118 A C 2.353 179.912 177.584 -0.041 0.000 1.169 118 A CA 2.324 54.312 52.037 -0.081 0.000 0.635 118 A CB -1.003 17.940 19.000 -0.096 0.000 0.810 118 A HN 0.392 nan 8.150 nan 0.000 0.446 119 T N 0.134 114.669 114.554 -0.031 0.000 2.777 119 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 119 T C 2.234 176.950 174.700 0.026 0.000 1.040 119 T CA 1.484 63.580 62.100 -0.006 0.000 1.141 119 T CB -0.376 68.487 68.868 -0.009 0.000 0.868 119 T HN 0.586 nan 8.240 nan 0.000 0.444 120 A N 1.324 124.165 122.820 0.035 0.000 1.898 120 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 120 A C 2.556 180.268 177.584 0.214 0.000 1.181 120 A CA 1.960 54.070 52.037 0.122 0.000 0.620 120 A CB -1.258 17.799 19.000 0.096 0.000 0.819 120 A HN 0.454 nan 8.150 nan 0.000 0.442 121 T N 0.577 115.182 114.554 0.085 0.000 2.684 121 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 121 T C 2.187 176.967 174.700 0.132 0.000 1.036 121 T CA 1.794 63.934 62.100 0.068 0.000 1.148 121 T CB -0.508 68.342 68.868 -0.031 0.000 0.863 121 T HN 0.608 nan 8.240 nan 0.000 0.436 122 A N 1.277 124.143 122.820 0.077 0.000 1.972 122 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 122 A C 2.616 180.249 177.584 0.081 0.000 1.169 122 A CA 1.805 53.880 52.037 0.063 0.000 0.635 122 A CB -0.990 18.026 19.000 0.025 0.000 0.810 122 A HN 0.523 nan 8.150 nan 0.000 0.446 123 A N -1.286 121.593 122.820 0.097 0.000 1.902 123 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 123 A C 1.943 179.532 177.584 0.008 0.000 1.181 123 A CA 1.383 53.435 52.037 0.025 0.000 0.623 123 A CB -0.839 18.152 19.000 -0.015 0.000 0.818 123 A HN 0.724 nan 8.150 nan 0.000 0.443 124 W N -0.350 120.939 121.300 -0.018 0.000 2.381 124 W HA -0.084 4.576 4.660 -0.000 0.000 0.301 124 W C 2.319 178.835 176.519 -0.005 0.000 1.205 124 W CA 1.399 58.737 57.345 -0.012 0.000 1.285 124 W CB -0.560 28.888 29.460 -0.021 0.000 1.133 124 W HN 0.119 nan 8.180 nan 0.000 0.521 125 V N 0.375 120.427 119.914 0.229 0.000 2.407 125 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 125 V C 1.744 177.886 176.094 0.080 0.000 1.055 125 V CA 2.134 64.513 62.300 0.131 0.000 1.049 125 V CB -0.750 31.124 31.823 0.086 0.000 0.662 125 V HN 0.080 nan 8.190 nan 0.000 0.455 126 D N 0.420 120.852 120.400 0.053 0.000 2.149 126 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 126 D C 2.240 178.545 176.300 0.007 0.000 0.972 126 D CA 1.441 55.453 54.000 0.020 0.000 0.835 126 D CB -0.291 40.510 40.800 0.002 0.000 0.966 126 D HN 0.430 nan 8.370 nan 0.000 0.476 127 A N 0.784 123.599 122.820 -0.008 0.000 1.978 127 A HA -0.134 4.185 4.320 -0.000 0.000 0.220 127 A C 2.087 179.677 177.584 0.010 0.000 1.170 127 A CA 1.729 53.744 52.037 -0.038 0.000 0.636 127 A CB -0.403 18.517 19.000 -0.133 0.000 0.810 127 A HN 0.254 nan 8.150 nan 0.000 0.448 128 V N -2.668 117.277 119.914 0.052 0.000 3.271 128 V HA 0.335 4.455 4.120 -0.000 0.000 0.327 128 V C 0.583 176.704 176.094 0.045 0.000 1.389 128 V CA -0.113 62.225 62.300 0.064 0.000 1.156 128 V CB -1.168 30.718 31.823 0.105 0.000 1.103 128 V HN 0.461 nan 8.190 nan 0.000 0.453 129 R N 1.141 121.660 120.500 0.032 0.000 2.679 129 R HA 0.442 4.782 4.340 -0.000 0.000 0.268 129 R C 1.404 177.714 176.300 0.016 0.000 1.044 129 R CA 1.365 57.478 56.100 0.022 0.000 1.105 129 R CB 0.223 30.532 30.300 0.015 0.000 0.989 129 R HN 0.920 nan 8.270 nan 0.000 0.447 130 G N 1.471 110.279 108.800 0.012 0.000 2.162 130 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 130 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 130 G C 0.089 174.995 174.900 0.009 0.000 0.976 130 G CA 0.559 45.664 45.100 0.009 0.000 0.655 130 G HN 0.701 nan 8.290 nan 0.000 0.533 131 T N -1.005 113.556 114.554 0.012 0.000 2.926 131 T HA 0.576 4.925 4.350 -0.000 0.000 0.289 131 T C 1.314 176.015 174.700 0.002 0.000 1.054 131 T CA -0.008 62.099 62.100 0.011 0.000 1.015 131 T CB 1.380 70.263 68.868 0.026 0.000 1.167 131 T HN 0.359 nan 8.240 nan 0.000 0.526 132 K N 0.426 120.819 120.400 -0.013 0.000 2.374 132 K HA 0.507 4.827 4.320 -0.000 0.000 0.196 132 K C 0.699 177.265 176.600 -0.056 0.000 1.023 132 K CA -0.255 56.011 56.287 -0.035 0.000 1.103 132 K CB 0.332 32.801 32.500 -0.052 0.000 0.848 132 K HN 0.428 nan 8.250 nan 0.000 0.528 133 A N 1.944 124.745 122.820 -0.030 0.000 2.462 133 A HA 0.228 4.548 4.320 -0.000 0.000 0.243 133 A C -0.765 176.829 177.584 0.016 0.000 1.076 133 A CA -0.102 51.919 52.037 -0.028 0.000 0.773 133 A CB 0.222 19.242 19.000 0.033 0.000 1.010 133 A HN 0.330 nan 8.150 nan 0.000 0.493 134 K N 1.429 121.857 120.400 0.046 0.000 2.207 134 K HA 0.546 4.866 4.320 -0.000 0.000 0.255 134 K C -0.707 176.006 176.600 0.187 0.000 0.941 134 K CA -0.475 55.896 56.287 0.140 0.000 0.825 134 K CB 1.688 34.320 32.500 0.220 0.000 1.119 134 K HN 0.517 nan 8.250 nan 0.000 0.430 135 I N 3.306 123.943 120.570 0.112 0.000 2.365 135 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 135 I C 0.310 176.420 176.117 -0.011 0.000 1.004 135 I CA -0.235 61.090 61.300 0.041 0.000 1.311 135 I CB 0.716 38.733 38.000 0.027 0.000 1.401 135 I HN 0.493 nan 8.210 nan 0.000 0.491 136 R N 3.683 124.143 120.500 -0.067 0.000 2.888 136 R HA 0.457 4.796 4.340 -0.000 0.000 0.266 136 R C -0.891 175.341 176.300 -0.113 0.000 1.020 136 R CA -0.850 55.190 56.100 -0.100 0.000 0.963 136 R CB 2.059 32.258 30.300 -0.168 0.000 1.197 136 R HN 0.585 nan 8.270 nan 0.000 0.481 137 D N -0.497 119.859 120.400 -0.073 0.000 2.564 137 D HA 0.408 5.048 4.640 -0.000 0.000 0.273 137 D C 0.210 176.483 176.300 -0.046 0.000 1.192 137 D CA -0.369 53.580 54.000 -0.085 0.000 1.080 137 D CB 0.484 41.239 40.800 -0.075 0.000 1.160 137 D HN 0.553 nan 8.370 nan 0.000 0.607 138 T N -4.677 109.830 114.554 -0.079 0.000 2.669 138 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 138 T C 0.381 175.036 174.700 -0.074 0.000 1.019 138 T CA -1.009 61.020 62.100 -0.118 0.000 1.039 138 T CB 1.212 70.019 68.868 -0.102 0.000 1.374 138 T HN 0.285 nan 8.240 nan 0.000 0.523 139 R N 0.133 120.585 120.500 -0.080 0.000 2.356 139 R HA 0.198 4.538 4.340 -0.000 0.000 0.234 139 R C 0.179 176.478 176.300 -0.003 0.000 0.929 139 R CA -0.066 56.013 56.100 -0.034 0.000 1.084 139 R CB 0.065 30.337 30.300 -0.046 0.000 1.105 139 R HN 0.441 nan 8.270 nan 0.000 0.515 140 K N 1.963 122.371 120.400 0.013 0.000 2.502 140 K HA 0.046 4.365 4.320 -0.000 0.000 0.244 140 K C -0.018 176.628 176.600 0.076 0.000 1.249 140 K CA 0.091 56.416 56.287 0.064 0.000 1.193 140 K CB 0.350 32.948 32.500 0.162 0.000 1.674 140 K HN 0.086 nan 8.250 nan 0.000 0.302 141 T N -2.213 112.372 114.554 0.052 0.000 2.950 141 T HA 0.405 4.754 4.350 -0.000 0.000 0.288 141 T C -0.013 174.720 174.700 0.055 0.000 1.035 141 T CA -1.147 60.987 62.100 0.057 0.000 1.028 141 T CB 1.330 70.227 68.868 0.048 0.000 1.109 141 T HN -0.067 nan 8.240 nan 0.000 0.514 142 L N 2.730 123.988 121.223 0.057 0.000 2.326 142 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 142 L C -1.939 174.939 176.870 0.014 0.000 1.092 142 L CA -2.401 52.457 54.840 0.031 0.000 0.810 142 L CB 0.413 42.479 42.059 0.013 0.000 1.153 142 L HN 0.601 nan 8.230 nan 0.000 0.439 143 P HA 0.101 nan 4.420 nan 0.000 0.261 143 P C 0.708 178.004 177.300 -0.006 0.000 1.203 143 P CA 0.630 63.734 63.100 0.007 0.000 0.767 143 P CB 0.709 32.412 31.700 0.005 0.000 0.785 144 G N 2.944 111.743 108.800 -0.001 0.000 2.213 144 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 144 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 144 G C 0.439 175.311 174.900 -0.047 0.000 0.991 144 G CA 0.071 45.159 45.100 -0.020 0.000 0.629 144 G HN 0.496 nan 8.290 nan 0.000 0.517 145 L N 0.002 121.202 121.223 -0.038 0.000 2.966 145 L HA 0.389 4.729 4.340 -0.000 0.000 0.262 145 L C 2.225 179.077 176.870 -0.030 0.000 1.165 145 L CA 0.314 55.127 54.840 -0.046 0.000 0.978 145 L CB 0.214 42.252 42.059 -0.035 0.000 1.337 145 L HN 0.228 nan 8.230 nan 0.000 0.563 146 R N 1.668 122.160 120.500 -0.013 0.000 2.096 146 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 146 R C 2.256 178.546 176.300 -0.017 0.000 1.139 146 R CA 2.050 58.164 56.100 0.023 0.000 0.952 146 R CB -0.163 30.190 30.300 0.089 0.000 0.854 146 R HN 0.341 nan 8.270 nan 0.000 0.436 147 A N 0.854 123.555 122.820 -0.198 0.000 1.908 147 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 147 A C 2.232 179.701 177.584 -0.191 0.000 1.181 147 A CA 1.446 53.246 52.037 -0.396 0.000 0.627 147 A CB -0.485 17.769 19.000 -1.243 0.000 0.818 147 A HN 0.386 nan 8.150 nan 0.000 0.445 148 L N -1.176 119.960 121.223 -0.146 0.000 2.044 148 L HA -0.195 4.145 4.340 -0.000 0.000 0.205 148 L C 2.888 179.813 176.870 0.091 0.000 1.075 148 L CA 1.349 56.185 54.840 -0.007 0.000 0.747 148 L CB -0.672 41.371 42.059 -0.026 0.000 0.903 148 L HN 0.464 nan 8.230 nan 0.000 0.435 149 Q N -0.005 119.832 119.800 0.062 0.000 2.124 149 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 149 Q C 2.155 178.172 176.000 0.028 0.000 0.977 149 Q CA 1.401 57.239 55.803 0.057 0.000 0.850 149 Q CB -0.045 28.734 28.738 0.068 0.000 0.901 149 Q HN 0.218 nan 8.270 nan 0.000 0.429 150 K N 0.131 120.560 120.400 0.049 0.000 2.097 150 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 150 K C 1.756 178.396 176.600 0.066 0.000 1.050 150 K CA 0.956 57.277 56.287 0.057 0.000 0.938 150 K CB -0.309 32.254 32.500 0.105 0.000 0.718 150 K HN 0.226 nan 8.250 nan 0.000 0.442 151 Y N 0.301 120.588 120.300 -0.021 0.000 2.181 151 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 151 Y C 1.826 177.714 175.900 -0.020 0.000 1.146 151 Y CA 1.511 59.599 58.100 -0.020 0.000 1.164 151 Y CB -0.585 37.846 38.460 -0.049 0.000 0.982 151 Y HN 0.053 nan 8.280 nan 0.000 0.515 152 A N 0.106 122.815 122.820 -0.184 0.000 1.930 152 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 152 A C 2.395 179.848 177.584 -0.217 0.000 1.175 152 A CA 2.149 54.034 52.037 -0.253 0.000 0.627 152 A CB -1.614 17.330 19.000 -0.094 0.000 0.815 152 A HN 0.632 nan 8.150 nan 0.000 0.443 153 V N -1.506 118.321 119.914 -0.146 0.000 2.427 153 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 153 V C 2.190 178.208 176.094 -0.127 0.000 1.051 153 V CA 2.199 64.425 62.300 -0.122 0.000 1.048 153 V CB -0.858 30.904 31.823 -0.102 0.000 0.666 153 V HN 0.523 nan 8.190 nan 0.000 0.456 154 R N 0.121 120.535 120.500 -0.143 0.000 2.091 154 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 154 R C 2.453 178.651 176.300 -0.169 0.000 1.136 154 R CA 2.206 58.231 56.100 -0.125 0.000 0.959 154 R CB -0.725 29.516 30.300 -0.099 0.000 0.856 154 R HN 0.660 nan 8.270 nan 0.000 0.437 155 T N -0.852 113.521 114.554 -0.302 0.000 2.833 155 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 155 T C 1.589 176.203 174.700 -0.143 0.000 1.054 155 T CA 1.362 63.300 62.100 -0.271 0.000 1.135 155 T CB -0.216 68.402 68.868 -0.417 0.000 0.869 155 T HN 0.493 nan 8.240 nan 0.000 0.466 156 G N -0.174 108.552 108.800 -0.123 0.000 2.813 156 G HA2 0.362 4.322 3.960 -0.000 0.000 0.209 156 G HA3 0.362 4.322 3.960 -0.000 0.000 0.209 156 G C 1.132 176.012 174.900 -0.034 0.000 1.150 156 G CA 0.473 45.535 45.100 -0.064 0.000 0.785 156 G HN 0.764 nan 8.290 nan 0.000 0.535 157 G N -1.643 107.131 108.800 -0.043 0.000 2.184 157 G HA2 0.018 3.978 3.960 -0.000 0.000 0.206 157 G HA3 0.018 3.978 3.960 -0.000 0.000 0.206 157 G C 0.726 175.623 174.900 -0.006 0.000 0.995 157 G CA 0.144 45.235 45.100 -0.015 0.000 0.651 157 G HN 0.947 nan 8.290 nan 0.000 0.511 158 G N -0.969 107.817 108.800 -0.024 0.000 2.563 158 G HA2 0.706 4.666 3.960 -0.000 0.000 0.283 158 G HA3 0.706 4.666 3.960 -0.000 0.000 0.283 158 G C 0.023 174.910 174.900 -0.021 0.000 1.309 158 G CA 0.212 45.299 45.100 -0.022 0.000 1.022 158 G HN 1.582 nan 8.290 nan 0.000 0.501 159 V N -0.573 119.327 119.914 -0.024 0.000 2.588 159 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 159 V C -0.790 175.269 176.094 -0.058 0.000 1.042 159 V CA -1.390 60.893 62.300 -0.029 0.000 0.877 159 V CB 1.589 33.410 31.823 -0.004 0.000 0.996 159 V HN 0.595 nan 8.190 nan 0.000 0.425 160 N N 3.545 122.225 118.700 -0.034 0.000 2.492 160 N HA 0.252 4.992 4.740 -0.000 0.000 0.260 160 N C -0.148 175.341 175.510 -0.035 0.000 1.215 160 N CA 0.245 53.288 53.050 -0.011 0.000 0.923 160 N CB 0.639 39.146 38.487 0.033 0.000 1.092 160 N HN 1.021 nan 8.380 nan 0.000 0.448 161 H N 0.411 119.421 119.070 -0.100 0.000 2.965 161 H HA 0.285 4.841 4.556 -0.000 0.000 0.220 161 H C 0.399 175.684 175.328 -0.073 0.000 1.548 161 H CA -0.765 55.206 56.048 -0.128 0.000 1.658 161 H CB 0.757 30.440 29.762 -0.133 0.000 1.509 161 H HN 0.510 nan 8.280 nan 0.000 0.930 162 R N 0.688 121.379 120.500 0.319 0.000 2.641 162 R HA 0.091 4.431 4.340 -0.000 0.000 0.269 162 R C 0.127 176.468 176.300 0.068 0.000 1.074 162 R CA -0.124 56.055 56.100 0.130 0.000 1.133 162 R CB 0.435 30.799 30.300 0.107 0.000 1.029 162 R HN 0.535 nan 8.270 nan 0.000 0.488 163 L N 0.705 121.959 121.223 0.052 0.000 2.416 163 L HA 0.274 4.613 4.340 -0.000 0.000 0.216 163 L C 1.113 178.013 176.870 0.050 0.000 1.098 163 L CA 0.691 55.575 54.840 0.073 0.000 0.840 163 L CB -0.014 42.090 42.059 0.076 0.000 0.981 163 L HN 0.980 nan 8.230 nan 0.000 0.462 164 G N -1.719 107.088 108.800 0.012 0.000 2.782 164 G HA2 0.376 4.336 3.960 -0.000 0.000 0.304 164 G HA3 0.376 4.336 3.960 -0.000 0.000 0.304 164 G C -0.438 174.458 174.900 -0.007 0.000 1.315 164 G CA -0.555 44.546 45.100 0.003 0.000 0.791 164 G HN -0.287 nan 8.290 nan 0.000 0.519 165 L N 0.615 121.833 121.223 -0.008 0.000 2.209 165 L HA 0.247 4.587 4.340 -0.000 0.000 0.207 165 L C 2.663 179.522 176.870 -0.017 0.000 1.094 165 L CA 2.171 57.007 54.840 -0.008 0.000 0.790 165 L CB -0.565 41.495 42.059 0.001 0.000 0.932 165 L HN 0.682 nan 8.230 nan 0.000 0.447 166 G N -2.180 106.606 108.800 -0.024 0.000 3.088 166 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 166 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 166 G C 1.174 176.054 174.900 -0.034 0.000 1.159 166 G CA 0.231 45.313 45.100 -0.031 0.000 0.760 166 G HN 0.271 nan 8.290 nan 0.000 0.550 167 D N 0.952 121.333 120.400 -0.032 0.000 2.117 167 D HA 0.188 4.828 4.640 -0.000 0.000 0.197 167 D C 1.167 177.456 176.300 -0.018 0.000 0.987 167 D CA 1.427 55.409 54.000 -0.030 0.000 0.829 167 D CB 0.132 40.920 40.800 -0.021 0.000 0.961 167 D HN 0.336 nan 8.370 nan 0.000 0.460 168 A N -1.411 121.404 122.820 -0.008 0.000 2.612 168 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 168 A C -1.261 176.319 177.584 -0.007 0.000 1.075 168 A CA -0.238 51.798 52.037 -0.002 0.000 0.680 168 A CB 1.147 20.161 19.000 0.024 0.000 1.279 168 A HN 0.174 nan 8.150 nan 0.000 0.411 169 A N 0.348 123.159 122.820 -0.014 0.000 2.304 169 A HA 0.767 5.087 4.320 -0.000 0.000 0.301 169 A C -0.632 176.943 177.584 -0.015 0.000 1.132 169 A CA -0.331 51.686 52.037 -0.033 0.000 0.819 169 A CB 0.584 19.555 19.000 -0.048 0.000 1.094 169 A HN 1.516 nan 8.150 nan 0.000 0.492 170 L N 3.177 124.384 121.223 -0.026 0.000 2.555 170 L HA 0.407 4.747 4.340 -0.000 0.000 0.264 170 L C -1.374 175.507 176.870 0.018 0.000 0.972 170 L CA -0.438 54.404 54.840 0.004 0.000 0.876 170 L CB 1.047 43.106 42.059 0.001 0.000 1.216 170 L HN 0.708 nan 8.230 nan 0.000 0.415 171 I N 4.711 125.292 120.570 0.018 0.000 2.379 171 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 171 I C 0.207 176.419 176.117 0.158 0.000 1.063 171 I CA 0.087 61.430 61.300 0.071 0.000 1.351 171 I CB 0.559 38.570 38.000 0.019 0.000 1.410 171 I HN 0.503 nan 8.210 nan 0.000 0.505 172 K N 4.111 124.706 120.400 0.326 0.000 2.210 172 K HA 0.209 4.529 4.320 -0.000 0.000 0.236 172 K C 0.722 177.353 176.600 0.052 0.000 1.016 172 K CA -0.737 55.625 56.287 0.125 0.000 0.913 172 K CB 0.867 33.391 32.500 0.040 0.000 1.141 172 K HN 0.545 nan 8.250 nan 0.000 0.462 173 D N 0.345 120.743 120.400 -0.002 0.000 2.133 173 D HA -0.234 4.405 4.640 -0.000 0.000 0.195 173 D C 0.877 177.151 176.300 -0.043 0.000 0.997 173 D CA 1.613 55.607 54.000 -0.009 0.000 0.840 173 D CB -0.373 40.422 40.800 -0.010 0.000 0.947 173 D HN 0.332 nan 8.370 nan 0.000 0.452 174 N N -0.002 118.621 118.700 -0.129 0.000 2.381 174 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 174 N C 1.616 177.024 175.510 -0.171 0.000 1.025 174 N CA 0.767 53.715 53.050 -0.170 0.000 0.888 174 N CB -0.258 38.091 38.487 -0.230 0.000 0.965 174 N HN 0.469 nan 8.380 nan 0.000 0.438 175 H N -0.150 118.919 119.070 -0.003 0.000 2.384 175 H HA 0.123 4.679 4.556 -0.000 0.000 0.300 175 H C 2.159 177.487 175.328 0.001 0.000 1.057 175 H CA 0.509 56.556 56.048 -0.002 0.000 1.370 175 H CB -0.271 29.489 29.762 -0.004 0.000 1.417 175 H HN -0.051 nan 8.280 nan 0.000 0.527 176 V N 1.533 121.523 119.914 0.127 0.000 2.332 176 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 176 V C 2.826 178.947 176.094 0.046 0.000 1.055 176 V CA 1.619 63.964 62.300 0.074 0.000 1.038 176 V CB -1.039 30.817 31.823 0.057 0.000 0.651 176 V HN 0.450 nan 8.190 nan 0.000 0.450 177 A N 0.068 122.904 122.820 0.026 0.000 1.865 177 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 177 A C 2.446 180.041 177.584 0.019 0.000 1.191 177 A CA 2.493 54.537 52.037 0.013 0.000 0.623 177 A CB -0.979 18.017 19.000 -0.007 0.000 0.826 177 A HN 0.595 nan 8.150 nan 0.000 0.444 178 A N -0.474 122.361 122.820 0.026 0.000 1.902 178 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 178 A C 2.402 180.009 177.584 0.038 0.000 1.181 178 A CA 2.080 54.137 52.037 0.033 0.000 0.623 178 A CB -0.920 18.108 19.000 0.048 0.000 0.818 178 A HN 1.177 nan 8.150 nan 0.000 0.443 179 A N -2.099 120.751 122.820 0.050 0.000 2.206 179 A HA 0.381 4.700 4.320 -0.000 0.000 0.211 179 A C 2.007 179.608 177.584 0.028 0.000 1.158 179 A CA 1.314 53.374 52.037 0.038 0.000 0.761 179 A CB -0.933 18.093 19.000 0.042 0.000 0.801 179 A HN 1.897 nan 8.150 nan 0.000 0.473 180 G N -1.593 107.224 108.800 0.028 0.000 2.212 180 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.266 180 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.266 180 G C 0.330 175.244 174.900 0.023 0.000 0.978 180 G CA 0.993 46.106 45.100 0.022 0.000 0.632 180 G HN 2.068 nan 8.290 nan 0.000 0.537 181 S N -2.282 113.434 115.700 0.027 0.000 2.608 181 S HA 0.471 4.941 4.470 -0.000 0.000 0.285 181 S C 1.206 175.824 174.600 0.030 0.000 1.108 181 S CA 0.326 58.542 58.200 0.026 0.000 0.858 181 S CB 0.983 64.196 63.200 0.022 0.000 1.077 181 S HN 1.628 nan 8.310 nan 0.000 0.450 182 V N 2.549 122.483 119.914 0.032 0.000 2.407 182 V HA -0.015 4.105 4.120 -0.000 0.000 0.248 182 V C 2.071 178.180 176.094 0.025 0.000 1.055 182 V CA 1.957 64.277 62.300 0.033 0.000 1.049 182 V CB -1.489 30.355 31.823 0.036 0.000 0.662 182 V HN 0.722 nan 8.190 nan 0.000 0.455 183 V N 0.814 120.741 119.914 0.022 0.000 2.453 183 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 183 V C 2.520 178.621 176.094 0.013 0.000 1.048 183 V CA 2.188 64.498 62.300 0.017 0.000 1.049 183 V CB -0.840 30.993 31.823 0.016 0.000 0.672 183 V HN 0.497 nan 8.190 nan 0.000 0.457 184 D N 0.861 121.270 120.400 0.015 0.000 2.084 184 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 184 D C 2.301 178.607 176.300 0.009 0.000 0.990 184 D CA 1.791 55.798 54.000 0.012 0.000 0.826 184 D CB -0.465 40.344 40.800 0.015 0.000 0.971 184 D HN 0.397 nan 8.370 nan 0.000 0.453 185 A N 1.171 124.000 122.820 0.014 0.000 1.892 185 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 185 A C 2.350 179.929 177.584 -0.009 0.000 1.188 185 A CA 1.127 53.169 52.037 0.008 0.000 0.631 185 A CB -0.960 18.057 19.000 0.029 0.000 0.822 185 A HN 0.272 nan 8.150 nan 0.000 0.447 186 L N -1.106 120.117 121.223 -0.001 0.000 2.012 186 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 186 L C 2.851 179.715 176.870 -0.009 0.000 1.073 186 L CA 1.463 56.300 54.840 -0.006 0.000 0.748 186 L CB -0.324 41.736 42.059 0.002 0.000 0.891 186 L HN 0.331 nan 8.230 nan 0.000 0.431 187 R N -0.082 120.416 120.500 -0.004 0.000 2.091 187 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 187 R C 2.171 178.465 176.300 -0.010 0.000 1.136 187 R CA 1.431 57.528 56.100 -0.005 0.000 0.959 187 R CB -1.163 29.136 30.300 -0.001 0.000 0.856 187 R HN 0.470 nan 8.270 nan 0.000 0.437 188 A N 0.760 123.573 122.820 -0.012 0.000 1.865 188 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 188 A C 2.530 180.098 177.584 -0.027 0.000 1.191 188 A CA 1.975 54.002 52.037 -0.017 0.000 0.623 188 A CB -0.805 18.184 19.000 -0.017 0.000 0.826 188 A HN 0.113 nan 8.150 nan 0.000 0.444 189 V N 0.191 120.082 119.914 -0.038 0.000 2.343 189 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 189 V C 2.756 178.830 176.094 -0.033 0.000 1.051 189 V CA 2.048 64.319 62.300 -0.048 0.000 1.036 189 V CB -0.843 30.942 31.823 -0.064 0.000 0.654 189 V HN 0.444 nan 8.190 nan 0.000 0.451 190 R N 0.644 121.130 120.500 -0.024 0.000 2.081 190 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 190 R C 2.052 178.343 176.300 -0.016 0.000 1.131 190 R CA 1.475 57.565 56.100 -0.017 0.000 0.960 190 R CB -1.023 29.270 30.300 -0.012 0.000 0.856 190 R HN 0.560 nan 8.270 nan 0.000 0.436 191 N N 0.624 119.315 118.700 -0.015 0.000 2.270 191 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 191 N C 1.566 177.067 175.510 -0.015 0.000 1.016 191 N CA 1.369 54.411 53.050 -0.013 0.000 0.870 191 N CB -0.229 38.252 38.487 -0.010 0.000 0.979 191 N HN 0.204 nan 8.380 nan 0.000 0.431 192 A N -0.144 122.665 122.820 -0.019 0.000 1.935 192 A HA 0.467 4.787 4.320 -0.000 0.000 0.214 192 A C 1.046 178.617 177.584 -0.022 0.000 1.178 192 A CA 1.114 53.138 52.037 -0.021 0.000 0.640 192 A CB 0.069 19.053 19.000 -0.026 0.000 0.825 192 A HN 0.230 nan 8.150 nan 0.000 0.447 193 A N -0.399 122.407 122.820 -0.024 0.000 3.266 193 A HA 0.566 4.886 4.320 -0.000 0.000 0.310 193 A C -1.766 175.805 177.584 -0.021 0.000 1.066 193 A CA -0.731 51.292 52.037 -0.024 0.000 0.839 193 A CB 0.445 19.427 19.000 -0.029 0.000 1.192 193 A HN 0.157 nan 8.150 nan 0.000 0.496 194 P HA -0.143 nan 4.420 nan 0.000 0.225 194 P C 0.225 177.518 177.300 -0.013 0.000 1.148 194 P CA 1.493 64.585 63.100 -0.014 0.000 0.779 194 P CB 0.173 31.867 31.700 -0.011 0.000 0.780 195 D N -1.657 118.734 120.400 -0.015 0.000 2.350 195 D HA 0.062 4.702 4.640 -0.000 0.000 0.213 195 D C 0.581 176.872 176.300 -0.016 0.000 1.031 195 D CA -0.178 53.814 54.000 -0.014 0.000 0.861 195 D CB -0.614 40.177 40.800 -0.014 0.000 0.926 195 D HN 0.105 nan 8.370 nan 0.000 0.520 196 L N 1.259 122.471 121.223 -0.018 0.000 2.334 196 L HA 0.440 4.780 4.340 -0.000 0.000 0.277 196 L C -2.368 174.492 176.870 -0.016 0.000 1.075 196 L CA -2.308 52.520 54.840 -0.019 0.000 0.804 196 L CB 1.041 43.086 42.059 -0.023 0.000 1.174 196 L HN -0.243 nan 8.230 nan 0.000 0.438 197 P HA 0.082 nan 4.420 nan 0.000 0.268 197 P C -1.154 176.141 177.300 -0.008 0.000 1.204 197 P CA -0.210 62.884 63.100 -0.010 0.000 0.768 197 P CB 0.488 32.181 31.700 -0.011 0.000 0.842 198 C N 3.950 123.247 119.300 -0.005 0.000 2.345 198 C HA 0.455 4.915 4.460 -0.000 0.000 0.323 198 C C -0.540 174.453 174.990 0.005 0.000 1.276 198 C CA -0.202 58.813 59.018 -0.005 0.000 1.543 198 C CB -0.221 27.512 27.740 -0.010 0.000 2.211 198 C HN 0.585 nan 8.230 nan 0.000 0.493 199 E N 2.942 123.149 120.200 0.013 0.000 2.210 199 E HA 0.589 4.939 4.350 -0.000 0.000 0.266 199 E C -1.205 175.406 176.600 0.019 0.000 0.883 199 E CA -0.402 56.014 56.400 0.026 0.000 0.761 199 E CB 2.231 31.969 29.700 0.063 0.000 1.156 199 E HN 0.484 nan 8.360 nan 0.000 0.412 200 V N 2.391 122.315 119.914 0.015 0.000 2.604 200 V HA 0.316 4.436 4.120 -0.000 0.000 0.305 200 V C -0.972 175.128 176.094 0.011 0.000 1.043 200 V CA -0.583 61.726 62.300 0.016 0.000 0.888 200 V CB 1.773 33.605 31.823 0.013 0.000 0.995 200 V HN 0.775 nan 8.190 nan 0.000 0.429 201 E N 4.994 125.205 120.200 0.019 0.000 2.167 201 E HA 0.558 4.908 4.350 -0.000 0.000 0.284 201 E C -0.841 175.770 176.600 0.018 0.000 1.016 201 E CA -0.531 55.873 56.400 0.007 0.000 0.817 201 E CB 1.592 31.302 29.700 0.017 0.000 1.080 201 E HN 0.744 nan 8.360 nan 0.000 0.397 202 V N 1.699 121.615 119.914 0.003 0.000 2.715 202 V HA 0.430 4.550 4.120 -0.000 0.000 0.310 202 V C -0.208 175.976 176.094 0.151 0.000 1.054 202 V CA -0.660 61.681 62.300 0.068 0.000 0.928 202 V CB 1.946 33.818 31.823 0.081 0.000 1.007 202 V HN 0.646 nan 8.190 nan 0.000 0.437 203 D N 1.704 122.229 120.400 0.209 0.000 2.398 203 D HA 0.233 4.873 4.640 -0.000 0.000 0.210 203 D C 0.695 177.155 176.300 0.267 0.000 1.094 203 D CA 1.077 55.235 54.000 0.264 0.000 0.839 203 D CB 0.895 41.768 40.800 0.122 0.000 0.963 203 D HN 0.915 nan 8.370 nan 0.000 0.506 204 S N -1.454 114.400 115.700 0.258 0.000 2.588 204 S HA 0.347 4.817 4.470 -0.000 0.000 0.269 204 S C 0.556 175.223 174.600 0.111 0.000 1.157 204 S CA -0.726 57.471 58.200 -0.005 0.000 0.824 204 S CB 0.939 64.122 63.200 -0.028 0.000 1.126 204 S HN -0.082 nan 8.310 nan 0.000 0.464 205 L N 0.711 121.889 121.223 -0.076 0.000 2.191 205 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 205 L C 2.277 179.186 176.870 0.065 0.000 1.103 205 L CA 1.317 56.179 54.840 0.036 0.000 0.769 205 L CB -0.521 41.512 42.059 -0.044 0.000 0.908 205 L HN 0.720 nan 8.230 nan 0.000 0.438 206 E N -0.105 120.119 120.200 0.040 0.000 2.028 206 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 206 E C 2.209 178.843 176.600 0.056 0.000 0.988 206 E CA 1.095 57.520 56.400 0.042 0.000 0.799 206 E CB -0.173 29.544 29.700 0.029 0.000 0.755 206 E HN 0.424 nan 8.360 nan 0.000 0.447 207 Q N -0.111 119.732 119.800 0.071 0.000 2.124 207 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 207 Q C 2.231 178.277 176.000 0.077 0.000 0.977 207 Q CA 0.987 56.833 55.803 0.072 0.000 0.850 207 Q CB -0.199 28.590 28.738 0.085 0.000 0.901 207 Q HN 0.194 nan 8.270 nan 0.000 0.429 208 L N 1.296 122.585 121.223 0.110 0.000 2.012 208 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 208 L C 1.504 178.414 176.870 0.066 0.000 1.073 208 L CA 1.967 56.866 54.840 0.098 0.000 0.748 208 L CB -0.398 41.750 42.059 0.149 0.000 0.891 208 L HN 0.123 nan 8.230 nan 0.000 0.431 209 D N -0.073 120.365 120.400 0.064 0.000 2.144 209 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 209 D C 2.171 178.494 176.300 0.038 0.000 0.984 209 D CA 1.484 55.513 54.000 0.048 0.000 0.834 209 D CB -0.182 40.645 40.800 0.045 0.000 0.955 209 D HN 0.549 nan 8.370 nan 0.000 0.465 210 A N 0.725 123.569 122.820 0.039 0.000 1.969 210 A HA -0.094 4.225 4.320 -0.000 0.000 0.218 210 A C 2.370 179.971 177.584 0.028 0.000 1.169 210 A CA 1.675 53.731 52.037 0.032 0.000 0.635 210 A CB -0.362 18.658 19.000 0.033 0.000 0.810 210 A HN 0.256 nan 8.150 nan 0.000 0.445 211 V N -3.418 116.515 119.914 0.031 0.000 3.307 211 V HA 0.131 4.251 4.120 -0.000 0.000 0.253 211 V C 2.067 178.173 176.094 0.021 0.000 1.149 211 V CA 0.682 62.996 62.300 0.024 0.000 1.112 211 V CB -0.710 31.127 31.823 0.023 0.000 0.777 211 V HN 0.363 nan 8.190 nan 0.000 0.464 212 L N 1.045 122.283 121.223 0.024 0.000 2.013 212 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 212 L C 0.471 177.351 176.870 0.017 0.000 1.073 212 L CA 2.523 57.375 54.840 0.020 0.000 0.753 212 L CB -1.704 40.370 42.059 0.025 0.000 0.890 212 L HN 0.372 nan 8.230 nan 0.000 0.432 213 P HA -0.154 nan 4.420 nan 0.000 0.222 213 P C 0.914 178.221 177.300 0.011 0.000 1.147 213 P CA 1.175 64.283 63.100 0.014 0.000 0.790 213 P CB -0.008 31.701 31.700 0.015 0.000 0.780 214 E N 0.521 120.728 120.200 0.012 0.000 2.358 214 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 214 E C 0.401 177.005 176.600 0.007 0.000 1.010 214 E CA 0.195 56.600 56.400 0.009 0.000 0.856 214 E CB -0.465 29.241 29.700 0.009 0.000 0.795 214 E HN 0.340 nan 8.360 nan 0.000 0.504 215 K N 1.172 121.577 120.400 0.008 0.000 3.974 215 K HA -0.137 4.183 4.320 -0.000 0.000 0.280 215 K C -2.354 174.250 176.600 0.006 0.000 0.949 215 K CA 0.243 56.534 56.287 0.007 0.000 0.817 215 K CB -1.229 31.275 32.500 0.006 0.000 1.535 215 K HN 0.235 nan 8.250 nan 0.000 0.444 216 P HA 0.092 nan 4.420 nan 0.000 0.276 216 P C 0.417 177.722 177.300 0.007 0.000 1.252 216 P CA -0.140 62.963 63.100 0.006 0.000 0.802 216 P CB 0.795 32.499 31.700 0.006 0.000 1.035 217 E N -0.403 119.801 120.200 0.007 0.000 2.051 217 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 217 E C 0.317 176.929 176.600 0.020 0.000 0.991 217 E CA 1.388 57.794 56.400 0.011 0.000 0.799 217 E CB -0.258 29.447 29.700 0.008 0.000 0.748 217 E HN 0.244 nan 8.360 nan 0.000 0.449 218 L N -0.529 120.707 121.223 0.020 0.000 2.434 218 L HA 0.460 4.800 4.340 -0.000 0.000 0.260 218 L C -1.451 175.430 176.870 0.019 0.000 0.983 218 L CA -0.356 54.502 54.840 0.031 0.000 0.820 218 L CB 1.959 44.039 42.059 0.034 0.000 1.361 218 L HN -0.099 nan 8.230 nan 0.000 0.410 219 I N 3.876 124.452 120.570 0.010 0.000 2.436 219 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 219 I C -0.993 175.101 176.117 -0.038 0.000 1.010 219 I CA -0.654 60.636 61.300 -0.016 0.000 1.098 219 I CB 2.043 40.024 38.000 -0.032 0.000 1.266 219 I HN 0.391 nan 8.210 nan 0.000 0.434 220 L N 7.388 128.581 121.223 -0.049 0.000 2.262 220 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 220 L C -0.787 175.976 176.870 -0.180 0.000 1.035 220 L CA -0.523 54.273 54.840 -0.072 0.000 0.820 220 L CB 0.640 42.686 42.059 -0.022 0.000 1.204 220 L HN 0.526 nan 8.230 nan 0.000 0.424 221 L N 4.847 125.880 121.223 -0.317 0.000 2.363 221 L HA 0.215 4.555 4.340 -0.000 0.000 0.286 221 L C -0.274 176.339 176.870 -0.429 0.000 1.106 221 L CA -0.244 54.160 54.840 -0.727 0.000 0.859 221 L CB 0.306 41.796 42.059 -0.950 0.000 1.223 221 L HN 0.590 nan 8.230 nan 0.000 0.446 222 D N 4.678 124.954 120.400 -0.207 0.000 2.339 222 D HA 0.072 4.711 4.640 -0.000 0.000 0.241 222 D C 0.368 176.794 176.300 0.210 0.000 1.183 222 D CA 0.013 54.025 54.000 0.020 0.000 0.859 222 D CB 0.355 41.177 40.800 0.038 0.000 1.067 222 D HN 0.403 nan 8.370 nan 0.000 0.484 223 N N 3.136 121.930 118.700 0.158 0.000 2.738 223 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 223 N C -0.961 174.733 175.510 0.306 0.000 1.047 223 N CA 0.509 53.670 53.050 0.185 0.000 0.707 223 N CB -1.112 37.448 38.487 0.122 0.000 0.937 223 N HN 0.303 nan 8.380 nan 0.000 0.545 224 F N 0.986 120.952 119.950 0.027 0.000 2.384 224 F HA 0.515 5.042 4.527 0.001 0.000 0.338 224 F C 1.349 177.178 175.800 0.048 0.000 1.103 224 F CA -1.021 56.968 58.000 -0.019 0.000 1.157 224 F CB 0.771 39.752 39.000 -0.032 0.000 1.167 224 F HN 0.147 nan 8.300 nan 0.000 0.529 225 A N 2.834 125.626 122.820 -0.046 0.000 2.346 225 A HA 0.355 4.675 4.320 -0.000 0.000 0.252 225 A C 1.140 178.635 177.584 -0.148 0.000 1.089 225 A CA -0.421 51.577 52.037 -0.066 0.000 0.797 225 A CB 0.148 19.029 19.000 -0.199 0.000 1.047 225 A HN 0.674 nan 8.150 nan 0.000 0.494 226 V N 1.032 120.807 119.914 -0.231 0.000 2.407 226 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 226 V C 2.252 178.281 176.094 -0.108 0.000 1.055 226 V CA 2.252 64.326 62.300 -0.377 0.000 1.049 226 V CB -1.185 30.382 31.823 -0.427 0.000 0.662 226 V HN 1.060 nan 8.190 nan 0.000 0.455 227 W N 0.676 121.935 121.300 -0.068 0.000 2.402 227 W HA -0.158 4.502 4.660 0.000 0.000 0.286 227 W C 1.789 178.313 176.519 0.009 0.000 1.221 227 W CA 1.067 58.393 57.345 -0.031 0.000 1.257 227 W CB -0.925 28.515 29.460 -0.033 0.000 1.120 227 W HN 0.291 nan 8.180 nan 0.000 0.551 228 Q N 0.740 120.060 119.800 -0.801 0.000 2.172 228 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 228 Q C 2.327 178.305 176.000 -0.038 0.000 0.964 228 Q CA 2.286 57.656 55.803 -0.722 0.000 0.855 228 Q CB -0.324 27.766 28.738 -1.081 0.000 0.918 228 Q HN 0.176 nan 8.270 nan 0.000 0.444 229 T N 0.780 115.371 114.554 0.062 0.000 2.777 229 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 229 T C 1.746 176.500 174.700 0.090 0.000 1.040 229 T CA 1.459 63.652 62.100 0.155 0.000 1.141 229 T CB -0.176 68.784 68.868 0.153 0.000 0.868 229 T HN 0.169 nan 8.240 nan 0.000 0.444 230 Q N 1.040 120.877 119.800 0.062 0.000 2.096 230 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 230 Q C 2.276 178.329 176.000 0.089 0.000 0.982 230 Q CA 1.985 57.832 55.803 0.073 0.000 0.850 230 Q CB -0.884 27.907 28.738 0.089 0.000 0.901 230 Q HN 0.473 nan 8.270 nan 0.000 0.422 231 T N 0.309 114.930 114.554 0.111 0.000 2.708 231 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 231 T C 1.754 176.512 174.700 0.096 0.000 1.037 231 T CA 1.462 63.632 62.100 0.116 0.000 1.146 231 T CB -0.744 68.204 68.868 0.134 0.000 0.865 231 T HN 0.476 nan 8.240 nan 0.000 0.435 232 A N 1.170 124.058 122.820 0.113 0.000 1.892 232 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 232 A C 2.602 180.224 177.584 0.062 0.000 1.188 232 A CA 1.787 53.890 52.037 0.110 0.000 0.631 232 A CB -1.205 17.878 19.000 0.138 0.000 0.822 232 A HN 0.359 nan 8.150 nan 0.000 0.447 233 V N -0.350 119.596 119.914 0.053 0.000 2.407 233 V HA -0.324 3.795 4.120 -0.000 0.000 0.248 233 V C 2.633 178.748 176.094 0.034 0.000 1.055 233 V CA 2.323 64.644 62.300 0.034 0.000 1.049 233 V CB -0.918 30.923 31.823 0.030 0.000 0.662 233 V HN 0.650 nan 8.190 nan 0.000 0.455 234 Q N -0.547 119.281 119.800 0.046 0.000 2.079 234 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 234 Q C 2.532 178.556 176.000 0.040 0.000 0.974 234 Q CA 1.491 57.319 55.803 0.042 0.000 0.840 234 Q CB -0.158 28.610 28.738 0.051 0.000 0.898 234 Q HN 0.578 nan 8.270 nan 0.000 0.430 235 R N 0.143 120.672 120.500 0.048 0.000 2.066 235 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 235 R C 2.409 178.729 176.300 0.033 0.000 1.131 235 R CA 0.966 57.092 56.100 0.044 0.000 0.955 235 R CB -0.287 30.045 30.300 0.054 0.000 0.851 235 R HN 0.102 nan 8.270 nan 0.000 0.432 236 R N 1.519 122.037 120.500 0.030 0.000 2.083 236 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 236 R C 1.217 177.526 176.300 0.014 0.000 1.137 236 R CA 2.020 58.131 56.100 0.019 0.000 0.951 236 R CB -0.611 29.696 30.300 0.012 0.000 0.851 236 R HN 0.165 nan 8.270 nan 0.000 0.434 237 D N -0.071 120.338 120.400 0.015 0.000 2.182 237 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 237 D C 1.854 178.161 176.300 0.012 0.000 0.986 237 D CA 1.943 55.949 54.000 0.011 0.000 0.847 237 D CB -0.021 40.785 40.800 0.011 0.000 0.942 237 D HN 0.454 nan 8.370 nan 0.000 0.467 238 S N -0.661 115.049 115.700 0.016 0.000 2.470 238 S HA 0.094 4.564 4.470 -0.000 0.000 0.222 238 S C 1.772 176.381 174.600 0.015 0.000 1.024 238 S CA -0.046 58.163 58.200 0.016 0.000 0.931 238 S CB 0.278 63.489 63.200 0.019 0.000 0.791 238 S HN 0.138 nan 8.310 nan 0.000 0.513 239 R N 0.939 121.449 120.500 0.017 0.000 2.225 239 R HA 0.509 4.849 4.340 -0.000 0.000 0.194 239 R C 0.285 176.593 176.300 0.013 0.000 0.957 239 R CA 0.692 56.801 56.100 0.016 0.000 1.042 239 R CB 0.467 30.779 30.300 0.020 0.000 1.004 239 R HN 0.385 nan 8.270 nan 0.000 0.509 240 A N 1.070 123.897 122.820 0.012 0.000 3.277 240 A HA 0.340 4.660 4.320 -0.000 0.000 0.281 240 A C -2.372 175.216 177.584 0.006 0.000 1.179 240 A CA -0.950 51.092 52.037 0.009 0.000 0.879 240 A CB 0.710 19.716 19.000 0.010 0.000 1.374 240 A HN -0.098 nan 8.150 nan 0.000 0.590 241 P HA -0.186 nan 4.420 nan 0.000 0.220 241 P C 1.606 178.904 177.300 -0.003 0.000 1.144 241 P CA 2.318 65.418 63.100 0.000 0.000 0.800 241 P CB 0.103 31.803 31.700 0.000 0.000 0.772 242 T N -5.177 109.376 114.554 -0.001 0.000 3.081 242 T HA 0.090 4.440 4.350 -0.000 0.000 0.255 242 T C 0.716 175.416 174.700 0.001 0.000 1.113 242 T CA -0.026 62.073 62.100 -0.001 0.000 1.082 242 T CB -0.705 68.163 68.868 0.001 0.000 0.939 242 T HN -0.189 nan 8.240 nan 0.000 0.506 243 V N 3.102 123.017 119.914 0.002 0.000 2.508 243 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 243 V C 0.417 176.513 176.094 0.002 0.000 1.041 243 V CA -0.328 61.975 62.300 0.005 0.000 1.016 243 V CB 0.509 32.335 31.823 0.006 0.000 0.984 243 V HN 0.497 nan 8.190 nan 0.000 0.478 244 M N 5.298 124.906 119.600 0.013 0.000 2.274 244 M HA 0.437 4.917 4.480 -0.000 0.000 0.344 244 M C -0.948 175.366 176.300 0.024 0.000 1.161 244 M CA -0.502 54.806 55.300 0.014 0.000 1.126 244 M CB 1.187 33.820 32.600 0.055 0.000 1.522 244 M HN 0.319 nan 8.290 nan 0.000 0.461 245 L N 2.027 123.255 121.223 0.007 0.000 2.346 245 L HA 0.481 4.821 4.340 -0.000 0.000 0.276 245 L C -0.524 176.375 176.870 0.047 0.000 1.006 245 L CA -0.209 54.633 54.840 0.003 0.000 0.817 245 L CB 1.782 43.826 42.059 -0.024 0.000 1.272 245 L HN 0.655 nan 8.230 nan 0.000 0.421 246 E N 1.303 121.527 120.200 0.040 0.000 2.260 246 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 246 E C -1.366 175.231 176.600 -0.004 0.000 0.887 246 E CA -0.396 56.056 56.400 0.087 0.000 0.777 246 E CB 1.398 31.176 29.700 0.130 0.000 1.205 246 E HN 0.590 nan 8.360 nan 0.000 0.414 247 S N 2.252 117.952 115.700 0.001 0.000 2.562 247 S HA 0.521 4.991 4.470 -0.000 0.000 0.275 247 S C -0.650 173.903 174.600 -0.079 0.000 1.281 247 S CA -0.562 57.605 58.200 -0.056 0.000 1.045 247 S CB 1.504 64.685 63.200 -0.031 0.000 0.962 247 S HN 0.437 nan 8.310 nan 0.000 0.503 248 S N 0.768 116.409 115.700 -0.099 0.000 2.533 248 S HA 0.746 5.216 4.470 -0.000 0.000 0.271 248 S C 0.216 174.774 174.600 -0.069 0.000 1.143 248 S CA 0.310 58.458 58.200 -0.087 0.000 0.891 248 S CB 1.054 64.218 63.200 -0.061 0.000 1.105 248 S HN 1.252 nan 8.310 nan 0.000 0.468 249 G N 2.921 111.685 108.800 -0.060 0.000 1.829 249 G HA2 0.004 3.964 3.960 -0.000 0.000 0.214 249 G HA3 0.004 3.964 3.960 -0.000 0.000 0.214 249 G C 0.635 175.527 174.900 -0.013 0.000 1.627 249 G CA 0.140 45.229 45.100 -0.018 0.000 1.390 249 G HN 1.616 nan 8.290 nan 0.000 0.458 250 G N 0.839 109.631 108.800 -0.014 0.000 3.471 250 G HA2 0.499 4.459 3.960 -0.000 0.000 0.254 250 G HA3 0.499 4.459 3.960 -0.000 0.000 0.254 250 G C -0.312 174.565 174.900 -0.038 0.000 1.199 250 G CA 0.056 45.167 45.100 0.018 0.000 1.683 250 G HN 0.437 nan 8.290 nan 0.000 0.625 251 L N 2.019 123.216 121.223 -0.043 0.000 2.264 251 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 251 L C 0.547 177.563 176.870 0.244 0.000 1.044 251 L CA -0.552 54.301 54.840 0.022 0.000 0.807 251 L CB 1.521 43.572 42.059 -0.014 0.000 1.192 251 L HN 0.236 nan 8.230 nan 0.000 0.425 252 S N 2.421 118.259 115.700 0.231 0.000 2.568 252 S HA 0.434 4.904 4.470 -0.000 0.000 0.293 252 S C 0.599 175.129 174.600 -0.117 0.000 1.089 252 S CA -0.764 57.534 58.200 0.164 0.000 0.945 252 S CB 1.405 64.653 63.200 0.080 0.000 1.077 252 S HN 0.453 nan 8.310 nan 0.000 0.485 253 L N 1.613 122.581 121.223 -0.425 0.000 2.265 253 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 253 L C 2.418 179.011 176.870 -0.463 0.000 1.117 253 L CA 1.811 56.077 54.840 -0.957 0.000 0.782 253 L CB -0.941 40.613 42.059 -0.842 0.000 0.914 253 L HN 0.804 nan 8.230 nan 0.000 0.441 254 Q N -1.098 118.571 119.800 -0.218 0.000 2.172 254 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 254 Q C 1.934 177.906 176.000 -0.047 0.000 0.964 254 Q CA 1.787 57.524 55.803 -0.109 0.000 0.855 254 Q CB -1.195 27.515 28.738 -0.046 0.000 0.918 254 Q HN 0.693 nan 8.270 nan 0.000 0.444 255 T N -2.674 111.887 114.554 0.010 0.000 3.060 255 T HA 0.455 4.805 4.350 -0.000 0.000 0.249 255 T C 1.903 176.734 174.700 0.219 0.000 1.079 255 T CA 0.435 62.625 62.100 0.151 0.000 1.013 255 T CB 0.095 69.148 68.868 0.308 0.000 0.975 255 T HN 0.217 nan 8.240 nan 0.000 0.518 256 A N 2.311 125.168 122.820 0.062 0.000 1.896 256 A HA 0.032 4.352 4.320 -0.000 0.000 0.220 256 A C 2.778 180.464 177.584 0.170 0.000 1.206 256 A CA 2.324 54.440 52.037 0.131 0.000 0.647 256 A CB -1.525 17.430 19.000 -0.076 0.000 0.828 256 A HN 0.801 nan 8.150 nan 0.000 0.455 257 A N -1.548 121.319 122.820 0.078 0.000 1.930 257 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 257 A C 2.274 179.911 177.584 0.089 0.000 1.175 257 A CA 2.221 54.302 52.037 0.074 0.000 0.627 257 A CB -1.226 17.789 19.000 0.026 0.000 0.815 257 A HN 0.485 nan 8.150 nan 0.000 0.443 258 T N -1.143 113.466 114.554 0.091 0.000 2.720 258 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 258 T C 1.713 176.421 174.700 0.013 0.000 1.037 258 T CA 1.882 64.001 62.100 0.032 0.000 1.144 258 T CB -0.449 68.416 68.868 -0.005 0.000 0.864 258 T HN 0.571 nan 8.240 nan 0.000 0.444 259 Y N 1.300 121.635 120.300 0.059 0.000 2.200 259 Y HA 0.085 4.635 4.550 -0.000 0.000 0.290 259 Y C 2.766 178.699 175.900 0.054 0.000 1.137 259 Y CA 0.710 58.849 58.100 0.065 0.000 1.163 259 Y CB -0.702 37.810 38.460 0.086 0.000 0.988 259 Y HN 0.181 nan 8.280 nan 0.000 0.518 260 A N 0.235 123.186 122.820 0.218 0.000 1.940 260 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 260 A C 1.954 179.584 177.584 0.076 0.000 1.176 260 A CA 1.918 54.034 52.037 0.131 0.000 0.631 260 A CB -0.645 18.424 19.000 0.114 0.000 0.814 260 A HN 0.543 nan 8.150 nan 0.000 0.446 261 E N -0.545 119.693 120.200 0.062 0.000 2.333 261 E HA -0.127 4.223 4.350 -0.000 0.000 0.198 261 E C 1.957 178.574 176.600 0.028 0.000 1.007 261 E CA 1.261 57.681 56.400 0.034 0.000 0.845 261 E CB -0.298 29.416 29.700 0.023 0.000 0.766 261 E HN 0.878 nan 8.360 nan 0.000 0.507 262 T N -2.971 111.604 114.554 0.035 0.000 3.072 262 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 262 T C 1.570 176.287 174.700 0.029 0.000 1.127 262 T CA 0.750 62.868 62.100 0.031 0.000 1.107 262 T CB 0.202 69.091 68.868 0.035 0.000 0.910 262 T HN 0.275 nan 8.240 nan 0.000 0.513 263 G N 0.741 109.557 108.800 0.026 0.000 2.159 263 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.227 263 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.227 263 G C 0.148 175.044 174.900 -0.007 0.000 0.986 263 G CA -0.055 45.049 45.100 0.007 0.000 0.651 263 G HN 1.391 nan 8.290 nan 0.000 0.523 264 V N -1.619 118.301 119.914 0.010 0.000 3.139 264 V HA 0.389 4.509 4.120 -0.000 0.000 0.307 264 V C 1.229 177.280 176.094 -0.072 0.000 1.095 264 V CA 0.728 63.022 62.300 -0.010 0.000 1.160 264 V CB 0.900 32.745 31.823 0.036 0.000 1.003 264 V HN 0.161 nan 8.190 nan 0.000 0.489 265 D N 0.544 120.850 120.400 -0.158 0.000 2.213 265 D HA 0.092 4.732 4.640 -0.000 0.000 0.205 265 D C -0.225 175.737 176.300 -0.563 0.000 0.961 265 D CA 1.655 55.410 54.000 -0.409 0.000 0.853 265 D CB 0.244 40.704 40.800 -0.567 0.000 0.967 265 D HN 0.687 nan 8.370 nan 0.000 0.496 266 Y N -0.797 119.494 120.300 -0.015 0.000 2.615 266 Y HA 0.463 5.013 4.550 -0.000 0.000 0.341 266 Y C -0.818 175.072 175.900 -0.015 0.000 1.089 266 Y CA -1.034 57.052 58.100 -0.023 0.000 1.049 266 Y CB 1.470 39.897 38.460 -0.055 0.000 1.296 266 Y HN -0.323 nan 8.280 nan 0.000 0.470 267 L N 1.841 123.164 121.223 0.167 0.000 2.404 267 L HA 0.779 5.119 4.340 -0.000 0.000 0.272 267 L C -0.570 176.287 176.870 -0.022 0.000 0.980 267 L CA -0.698 54.175 54.840 0.054 0.000 0.836 267 L CB 1.795 43.898 42.059 0.074 0.000 1.238 267 L HN 0.757 nan 8.230 nan 0.000 0.408 268 A N 4.153 126.940 122.820 -0.055 0.000 2.260 268 A HA 0.705 5.025 4.320 -0.000 0.000 0.312 268 A C -0.602 176.867 177.584 -0.192 0.000 1.321 268 A CA -0.440 51.545 52.037 -0.087 0.000 0.928 268 A CB 0.349 19.341 19.000 -0.013 0.000 1.158 268 A HN 0.393 nan 8.150 nan 0.000 0.542 269 V N 3.675 123.403 119.914 -0.311 0.000 2.311 269 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 269 V C 1.442 177.318 176.094 -0.364 0.000 1.022 269 V CA 0.255 62.279 62.300 -0.460 0.000 0.830 269 V CB 0.783 32.032 31.823 -0.957 0.000 1.012 269 V HN 1.011 nan 8.190 nan 0.000 0.452 270 G N 3.520 112.173 108.800 -0.246 0.000 2.408 270 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 270 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 270 G C 1.579 176.063 174.900 -0.692 0.000 1.150 270 G CA 1.026 45.995 45.100 -0.218 0.000 0.776 270 G HN 0.845 nan 8.290 nan 0.000 0.542 271 A N 0.512 122.908 122.820 -0.706 0.000 2.032 271 A HA -0.013 4.307 4.320 -0.000 0.000 0.221 271 A C 2.277 179.578 177.584 -0.472 0.000 1.165 271 A CA 1.344 52.954 52.037 -0.713 0.000 0.645 271 A CB -0.360 18.506 19.000 -0.223 0.000 0.807 271 A HN 0.309 nan 8.150 nan 0.000 0.453 272 L N -0.011 120.956 121.223 -0.427 0.000 2.129 272 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 272 L C 2.636 179.366 176.870 -0.234 0.000 1.087 272 L CA 2.539 57.193 54.840 -0.311 0.000 0.757 272 L CB -0.732 41.117 42.059 -0.349 0.000 0.896 272 L HN 0.708 nan 8.230 nan 0.000 0.434 273 T N -6.121 108.287 114.554 -0.242 0.000 2.955 273 T HA 0.040 4.390 4.350 -0.000 0.000 0.251 273 T C 1.436 176.127 174.700 -0.015 0.000 1.002 273 T CA 0.434 62.469 62.100 -0.109 0.000 0.970 273 T CB -0.255 68.581 68.868 -0.054 0.000 1.091 273 T HN 0.481 nan 8.240 nan 0.000 0.495 274 H N 0.510 119.575 119.070 -0.009 0.000 2.622 274 H HA 0.557 5.113 4.556 -0.000 0.000 0.269 274 H C 0.229 175.571 175.328 0.023 0.000 0.977 274 H CA -0.390 55.665 56.048 0.012 0.000 1.179 274 H CB 0.166 29.927 29.762 -0.002 0.000 1.458 274 H HN 0.210 nan 8.280 nan 0.000 0.531 275 S N 1.283 117.026 115.700 0.072 0.000 2.235 275 S HA 0.273 4.743 4.470 -0.000 0.000 0.152 275 S C -0.738 173.877 174.600 0.025 0.000 1.649 275 S CA -0.425 57.843 58.200 0.114 0.000 1.277 275 S CB 0.742 64.034 63.200 0.152 0.000 1.299 275 S HN 0.425 nan 8.310 nan 0.000 0.388 276 V N 1.548 121.475 119.914 0.021 0.000 2.481 276 V HA 0.611 4.731 4.120 -0.000 0.000 0.286 276 V C -0.013 176.083 176.094 0.003 0.000 1.042 276 V CA -0.705 61.572 62.300 -0.038 0.000 0.928 276 V CB 1.337 33.046 31.823 -0.190 0.000 0.986 276 V HN 0.616 nan 8.190 nan 0.000 0.462 277 R N 4.749 125.246 120.500 -0.006 0.000 2.229 277 R HA 0.530 4.869 4.340 -0.000 0.000 0.328 277 R C -0.624 175.676 176.300 -0.000 0.000 1.009 277 R CA -0.514 55.593 56.100 0.013 0.000 0.864 277 R CB 1.680 31.989 30.300 0.016 0.000 1.085 277 R HN 0.824 nan 8.270 nan 0.000 0.453 278 V N 5.519 125.447 119.914 0.023 0.000 2.872 278 V HA -0.015 4.105 4.120 -0.000 0.000 0.307 278 V C -0.144 175.957 176.094 0.011 0.000 1.072 278 V CA -0.055 62.260 62.300 0.025 0.000 1.148 278 V CB 0.876 32.730 31.823 0.050 0.000 0.954 278 V HN 0.611 nan 8.190 nan 0.000 0.490 279 L N 5.819 127.045 121.223 0.006 0.000 2.278 279 L HA 0.401 4.741 4.340 -0.000 0.000 0.287 279 L C -0.029 176.847 176.870 0.011 0.000 1.072 279 L CA 0.066 54.908 54.840 0.004 0.000 0.819 279 L CB 0.886 42.944 42.059 -0.001 0.000 1.176 279 L HN 0.747 nan 8.230 nan 0.000 0.435 280 D N 5.660 126.065 120.400 0.010 0.000 2.346 280 D HA 0.263 4.903 4.640 -0.000 0.000 0.260 280 D C -0.596 175.709 176.300 0.008 0.000 1.252 280 D CA 0.456 54.463 54.000 0.010 0.000 0.895 280 D CB 0.148 40.953 40.800 0.009 0.000 1.097 280 D HN 0.440 nan 8.370 nan 0.000 0.489 281 I N 2.228 122.803 120.570 0.009 0.000 2.730 281 I HA 0.588 4.758 4.170 -0.000 0.000 0.298 281 I C 0.644 176.763 176.117 0.004 0.000 1.089 281 I CA -0.938 60.365 61.300 0.006 0.000 1.041 281 I CB 2.522 40.526 38.000 0.007 0.000 1.235 281 I HN 0.367 nan 8.210 nan 0.000 0.423 282 G N 3.850 112.652 108.800 0.002 0.000 2.574 282 G HA2 0.660 4.620 3.960 -0.000 0.000 0.299 282 G HA3 0.660 4.620 3.960 -0.000 0.000 0.299 282 G C -1.989 172.910 174.900 -0.003 0.000 1.298 282 G CA -0.588 44.512 45.100 0.000 0.000 0.952 282 G HN 0.382 nan 8.290 nan 0.000 0.477 283 L N 1.236 122.456 121.223 -0.005 0.000 2.262 283 L HA 0.525 4.865 4.340 -0.000 0.000 0.288 283 L C -1.120 175.747 176.870 -0.005 0.000 1.035 283 L CA -0.764 54.072 54.840 -0.008 0.000 0.820 283 L CB 1.134 43.185 42.059 -0.013 0.000 1.204 283 L HN 0.266 nan 8.230 nan 0.000 0.424 284 D N 6.299 126.698 120.400 -0.003 0.000 2.256 284 D HA 0.500 5.139 4.640 -0.000 0.000 0.240 284 D C -0.181 176.119 176.300 -0.000 0.000 1.062 284 D CA 0.019 54.019 54.000 -0.001 0.000 0.832 284 D CB 1.808 42.609 40.800 0.001 0.000 1.135 284 D HN 0.516 nan 8.370 nan 0.000 0.484 285 M N 0.000 119.600 119.600 0.000 0.000 2.572 285 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 285 M CA 0.000 55.301 55.300 0.002 0.000 0.988 285 M CB 0.000 32.601 32.600 0.001 0.000 1.302 285 M HN 0.000 nan 8.290 nan 0.000 0.411