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 2iuo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IGAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 4.623 125.197 120.570 0.007 0.000 2.752 2 I HA 0.201 4.374 4.170 0.004 0.000 0.287 2 I C -0.683 175.438 176.117 0.007 0.000 1.188 2 I CA 0.493 61.798 61.300 0.009 0.000 1.427 2 I CB 0.325 38.330 38.000 0.010 0.000 1.365 2 I HN 0.623 nan 8.210 nan 0.000 0.585 3 Q N 6.004 125.809 119.800 0.008 0.000 2.372 3 Q HA 0.495 4.837 4.340 0.004 0.000 0.273 3 Q C -1.160 174.843 176.000 0.006 0.000 1.078 3 Q CA -0.742 55.064 55.803 0.006 0.000 0.806 3 Q CB 2.171 30.912 28.738 0.006 0.000 1.332 3 Q HN 0.756 nan 8.270 nan 0.000 0.435 4 S N 0.837 116.539 115.700 0.003 0.000 2.569 4 S HA 0.626 5.098 4.470 0.004 0.000 0.280 4 S C -0.571 174.028 174.600 -0.002 0.000 1.111 4 S CA -0.911 57.290 58.200 0.001 0.000 0.887 4 S CB 2.375 65.575 63.200 0.000 0.000 1.095 4 S HN 0.353 nan 8.310 nan 0.000 0.476 5 Q N 0.895 120.692 119.800 -0.004 0.000 2.214 5 Q HA 0.507 4.849 4.340 0.004 0.000 0.251 5 Q C 0.651 176.647 176.000 -0.007 0.000 0.936 5 Q CA -0.509 55.291 55.803 -0.006 0.000 0.894 5 Q CB 1.751 30.484 28.738 -0.008 0.000 1.252 5 Q HN 0.935 nan 8.270 nan 0.000 0.448 6 I N -2.147 118.419 120.570 -0.007 0.000 4.403 6 I HA 0.332 4.505 4.170 0.004 0.000 0.331 6 I C 0.160 176.272 176.117 -0.008 0.000 1.327 6 I CA -0.196 61.100 61.300 -0.007 0.000 1.175 6 I CB 0.659 38.656 38.000 -0.006 0.000 1.165 6 I HN 0.255 nan 8.210 nan 0.000 0.413 7 N N 2.139 120.834 118.700 -0.008 0.000 2.442 7 N HA 0.272 5.014 4.740 0.004 0.000 0.274 7 N C 0.904 176.408 175.510 -0.010 0.000 1.002 7 N CA -0.834 52.211 53.050 -0.008 0.000 0.910 7 N CB 1.424 39.907 38.487 -0.007 0.000 1.244 7 N HN 0.278 nan 8.380 nan 0.000 0.492 8 R N 2.713 123.206 120.500 -0.012 0.000 2.193 8 R HA -0.025 4.317 4.340 0.004 0.000 0.229 8 R C 0.226 176.519 176.300 -0.013 0.000 1.110 8 R CA 0.890 56.981 56.100 -0.015 0.000 0.988 8 R CB -0.276 30.013 30.300 -0.018 0.000 0.871 8 R HN 0.373 nan 8.270 nan 0.000 0.458 9 N N 1.153 119.847 118.700 -0.010 0.000 2.309 9 N HA -0.062 4.681 4.740 0.004 0.000 0.182 9 N C 1.644 177.150 175.510 -0.006 0.000 1.018 9 N CA 0.890 53.935 53.050 -0.008 0.000 0.876 9 N CB -0.048 38.435 38.487 -0.006 0.000 0.972 9 N HN 0.237 nan 8.380 nan 0.000 0.434 10 I N 1.198 121.764 120.570 -0.006 0.000 2.142 10 I HA -0.194 3.978 4.170 0.004 0.000 0.240 10 I C 2.149 178.263 176.117 -0.005 0.000 1.078 10 I CA 1.132 62.429 61.300 -0.005 0.000 1.343 10 I CB -0.735 37.263 38.000 -0.004 0.000 1.046 10 I HN 0.112 nan 8.210 nan 0.000 0.405 11 R N 0.579 121.073 120.500 -0.009 0.000 2.092 11 R HA -0.024 4.318 4.340 0.004 0.000 0.231 11 R C 2.307 178.601 176.300 -0.010 0.000 1.119 11 R CA 0.851 56.945 56.100 -0.011 0.000 0.970 11 R CB -0.606 29.683 30.300 -0.018 0.000 0.864 11 R HN 0.408 nan 8.270 nan 0.000 0.440 12 L N 0.657 121.874 121.223 -0.011 0.000 2.093 12 L HA -0.158 4.184 4.340 0.004 0.000 0.208 12 L C 1.775 178.644 176.870 -0.001 0.000 1.085 12 L CA 1.118 55.953 54.840 -0.008 0.000 0.755 12 L CB -0.494 41.559 42.059 -0.010 0.000 0.904 12 L HN 0.049 nan 8.230 nan 0.000 0.435 13 D N 0.229 120.628 120.400 -0.001 0.000 2.149 13 D HA -0.190 4.453 4.640 0.004 0.000 0.198 13 D C 2.058 178.361 176.300 0.004 0.000 0.990 13 D CA 1.065 55.066 54.000 0.002 0.000 0.839 13 D CB -0.114 40.687 40.800 0.001 0.000 0.948 13 D HN 0.131 nan 8.370 nan 0.000 0.460 14 L N 1.004 122.229 121.223 0.003 0.000 2.046 14 L HA -0.051 4.292 4.340 0.004 0.000 0.208 14 L C 2.133 179.010 176.870 0.012 0.000 1.077 14 L CA 1.753 56.597 54.840 0.006 0.000 0.747 14 L CB -0.953 41.109 42.059 0.004 0.000 0.896 14 L HN -0.023 nan 8.230 nan 0.000 0.432 15 A N -0.588 122.239 122.820 0.011 0.000 1.892 15 A HA -0.271 4.052 4.320 0.004 0.000 0.218 15 A C 2.026 179.628 177.584 0.030 0.000 1.188 15 A CA 2.135 54.184 52.037 0.021 0.000 0.631 15 A CB -0.956 18.050 19.000 0.012 0.000 0.822 15 A HN 0.564 nan 8.150 nan 0.000 0.447 16 D N -0.131 120.282 120.400 0.021 0.000 2.117 16 D HA -0.048 4.594 4.640 0.004 0.000 0.197 16 D C 2.281 178.592 176.300 0.018 0.000 0.987 16 D CA 1.544 55.556 54.000 0.021 0.000 0.829 16 D CB -0.527 40.282 40.800 0.014 0.000 0.961 16 D HN 0.435 nan 8.370 nan 0.000 0.460 17 A N 0.852 123.680 122.820 0.014 0.000 1.908 17 A HA -0.160 4.163 4.320 0.004 0.000 0.218 17 A C 2.403 179.993 177.584 0.011 0.000 1.181 17 A CA 0.969 53.012 52.037 0.010 0.000 0.627 17 A CB -0.764 18.241 19.000 0.008 0.000 0.818 17 A HN 0.197 nan 8.150 nan 0.000 0.445 18 I N -0.298 120.284 120.570 0.019 0.000 2.179 18 I HA -0.274 3.898 4.170 0.004 0.000 0.242 18 I C 2.353 178.481 176.117 0.019 0.000 1.088 18 I CA 1.212 62.526 61.300 0.024 0.000 1.357 18 I CB -0.317 37.709 38.000 0.044 0.000 1.051 18 I HN 0.308 nan 8.210 nan 0.000 0.409 19 L N -0.204 121.040 121.223 0.035 0.000 2.083 19 L HA -0.227 4.116 4.340 0.004 0.000 0.209 19 L C 2.552 179.420 176.870 -0.003 0.000 1.083 19 L CA 0.860 55.717 54.840 0.027 0.000 0.752 19 L CB -0.527 41.568 42.059 0.060 0.000 0.899 19 L HN 0.313 nan 8.230 nan 0.000 0.433 20 L N -0.733 120.491 121.223 0.001 0.000 2.027 20 L HA -0.178 4.164 4.340 0.004 0.000 0.206 20 L C 2.731 179.591 176.870 -0.017 0.000 1.074 20 L CA 1.971 56.807 54.840 -0.006 0.000 0.745 20 L CB -0.640 41.419 42.059 -0.001 0.000 0.898 20 L HN 0.140 nan 8.230 nan 0.000 0.433 21 S N -0.553 115.137 115.700 -0.016 0.000 2.353 21 S HA -0.305 4.167 4.470 0.004 0.000 0.222 21 S C 2.225 176.801 174.600 -0.040 0.000 1.035 21 S CA 1.844 60.030 58.200 -0.022 0.000 1.025 21 S CB -0.438 62.753 63.200 -0.016 0.000 0.902 21 S HN 0.539 nan 8.310 nan 0.000 0.440 22 K N 0.551 120.916 120.400 -0.058 0.000 2.089 22 K HA -0.170 4.152 4.320 0.004 0.000 0.210 22 K C 2.097 178.636 176.600 -0.101 0.000 1.048 22 K CA 1.573 57.796 56.287 -0.107 0.000 0.926 22 K CB -0.587 31.808 32.500 -0.176 0.000 0.714 22 K HN 0.427 nan 8.250 nan 0.000 0.448 23 A N 0.928 123.704 122.820 -0.073 0.000 1.873 23 A HA -0.135 4.187 4.320 0.004 0.000 0.215 23 A C 1.947 179.506 177.584 -0.042 0.000 1.186 23 A CA 1.661 53.664 52.037 -0.057 0.000 0.616 23 A CB -0.358 18.621 19.000 -0.035 0.000 0.823 23 A HN 0.321 nan 8.150 nan 0.000 0.442 24 K N -0.117 120.262 120.400 -0.033 0.000 2.103 24 K HA -0.109 4.213 4.320 0.004 0.000 0.207 24 K C 1.560 178.144 176.600 -0.028 0.000 1.048 24 K CA 1.659 57.931 56.287 -0.025 0.000 0.930 24 K CB -0.089 32.399 32.500 -0.019 0.000 0.716 24 K HN 0.416 nan 8.250 nan 0.000 0.444 25 K N 0.302 120.680 120.400 -0.037 0.000 2.404 25 K HA -0.024 4.298 4.320 0.004 0.000 0.194 25 K C -0.265 176.309 176.600 -0.044 0.000 1.023 25 K CA 0.250 56.515 56.287 -0.037 0.000 1.094 25 K CB 0.372 32.849 32.500 -0.037 0.000 0.841 25 K HN 0.024 nan 8.250 nan 0.000 0.523 26 D N 1.314 121.683 120.400 -0.052 0.000 2.708 26 D HA -0.172 4.470 4.640 0.004 0.000 0.236 26 D C -1.032 175.226 176.300 -0.071 0.000 1.146 26 D CA 0.580 54.547 54.000 -0.056 0.000 0.662 26 D CB -1.085 39.693 40.800 -0.037 0.000 1.059 26 D HN 0.165 nan 8.370 nan 0.000 0.428 27 L N 0.110 121.271 121.223 -0.102 0.000 2.379 27 L HA 0.477 4.820 4.340 0.004 0.000 0.269 27 L C 1.212 177.968 176.870 -0.190 0.000 1.084 27 L CA -0.617 54.150 54.840 -0.122 0.000 0.802 27 L CB 1.551 43.538 42.059 -0.121 0.000 1.175 27 L HN 0.195 nan 8.230 nan 0.000 0.448 28 S N 0.129 115.736 115.700 -0.155 0.000 2.687 28 S HA 0.385 4.857 4.470 0.004 0.000 0.283 28 S C 0.769 175.248 174.600 -0.201 0.000 1.170 28 S CA -0.608 57.487 58.200 -0.175 0.000 1.008 28 S CB 0.831 64.003 63.200 -0.047 0.000 1.026 28 S HN 0.448 nan 8.310 nan 0.000 0.541 29 F N 0.895 120.850 119.950 0.008 0.000 2.146 29 F HA 0.005 4.534 4.527 0.004 0.000 0.298 29 F C 2.889 178.696 175.800 0.012 0.000 1.096 29 F CA 1.229 59.233 58.000 0.008 0.000 1.275 29 F CB -0.785 38.219 39.000 0.006 0.000 1.008 29 F HN 0.791 nan 8.300 nan 0.000 0.480 30 A N 0.293 123.215 122.820 0.169 0.000 1.884 30 A HA -0.304 4.019 4.320 0.004 0.000 0.219 30 A C 2.053 179.675 177.584 0.063 0.000 1.197 30 A CA 2.376 54.471 52.037 0.096 0.000 0.637 30 A CB -0.929 18.112 19.000 0.068 0.000 0.827 30 A HN 0.466 nan 8.150 nan 0.000 0.450 31 E N -0.733 119.487 120.200 0.034 0.000 2.072 31 E HA -0.091 4.261 4.350 0.004 0.000 0.191 31 E C 1.928 178.541 176.600 0.022 0.000 0.985 31 E CA 1.069 57.478 56.400 0.015 0.000 0.801 31 E CB -0.253 29.440 29.700 -0.012 0.000 0.750 31 E HN 0.707 nan 8.360 nan 0.000 0.452 32 I N 0.988 121.574 120.570 0.027 0.000 2.286 32 I HA -0.268 3.905 4.170 0.004 0.000 0.248 32 I C 2.368 178.526 176.117 0.068 0.000 1.115 32 I CA 1.040 62.365 61.300 0.043 0.000 1.392 32 I CB -0.161 37.871 38.000 0.054 0.000 1.065 32 I HN 0.092 nan 8.210 nan 0.000 0.418 33 A N -0.737 122.135 122.820 0.087 0.000 2.072 33 A HA -0.056 4.266 4.320 0.004 0.000 0.216 33 A C 0.774 178.393 177.584 0.059 0.000 1.156 33 A CA 0.320 52.408 52.037 0.085 0.000 0.701 33 A CB -0.333 18.727 19.000 0.100 0.000 0.816 33 A HN 0.221 nan 8.150 nan 0.000 0.458 34 D N -0.109 120.319 120.400 0.047 0.000 2.586 34 D HA 0.321 4.963 4.640 0.004 0.000 0.234 34 D C 1.330 177.646 176.300 0.028 0.000 1.132 34 D CA 1.898 55.918 54.000 0.032 0.000 0.860 34 D CB 0.408 41.223 40.800 0.025 0.000 1.159 34 D HN 0.528 nan 8.370 nan 0.000 0.490 35 G N 1.966 110.780 108.800 0.023 0.000 2.195 35 G HA2 -0.340 3.623 3.960 0.004 0.000 0.246 35 G HA3 -0.340 3.623 3.960 0.004 0.000 0.246 35 G C 1.105 176.018 174.900 0.020 0.000 0.984 35 G CA 0.845 45.956 45.100 0.018 0.000 0.633 35 G HN 0.613 nan 8.290 nan 0.000 0.525 36 T N -2.276 112.295 114.554 0.028 0.000 3.051 36 T HA 0.427 4.779 4.350 0.004 0.000 0.255 36 T C 2.546 177.257 174.700 0.018 0.000 1.085 36 T CA 1.797 63.916 62.100 0.031 0.000 1.109 36 T CB 0.302 69.202 68.868 0.054 0.000 0.921 36 T HN 2.192 nan 8.240 nan 0.000 0.488 37 G N 1.219 110.025 108.800 0.011 0.000 2.176 37 G HA2 -0.185 3.777 3.960 0.004 0.000 0.253 37 G HA3 -0.185 3.777 3.960 0.004 0.000 0.253 37 G C -0.106 174.784 174.900 -0.017 0.000 0.979 37 G CA 0.205 45.301 45.100 -0.006 0.000 0.641 37 G HN 0.625 nan 8.290 nan 0.000 0.530 38 L N 0.696 121.922 121.223 0.005 0.000 2.346 38 L HA 0.775 5.117 4.340 0.004 0.000 0.276 38 L C 1.001 177.899 176.870 0.047 0.000 1.006 38 L CA -0.745 54.097 54.840 0.003 0.000 0.817 38 L CB 1.859 43.954 42.059 0.061 0.000 1.272 38 L HN 0.288 nan 8.230 nan 0.000 0.421 39 A N 1.910 124.753 122.820 0.039 0.000 2.531 39 A HA 0.021 4.344 4.320 0.004 0.000 0.236 39 A C 1.202 178.849 177.584 0.105 0.000 1.062 39 A CA 0.081 52.154 52.037 0.060 0.000 0.760 39 A CB 0.165 19.192 19.000 0.045 0.000 0.995 39 A HN 0.965 nan 8.150 nan 0.000 0.501 40 E N 1.490 121.734 120.200 0.072 0.000 2.065 40 E HA -0.310 4.042 4.350 0.004 0.000 0.201 40 E C 2.306 178.927 176.600 0.035 0.000 1.016 40 E CA 1.815 58.256 56.400 0.067 0.000 0.818 40 E CB -0.209 29.523 29.700 0.053 0.000 0.749 40 E HN 0.853 nan 8.360 nan 0.000 0.453 41 A N 0.490 123.323 122.820 0.022 0.000 1.908 41 A HA -0.212 4.111 4.320 0.004 0.000 0.218 41 A C 1.964 179.552 177.584 0.008 0.000 1.181 41 A CA 1.418 53.446 52.037 -0.016 0.000 0.627 41 A CB -0.741 18.255 19.000 -0.008 0.000 0.818 41 A HN 0.381 nan 8.150 nan 0.000 0.445 42 F N 0.248 120.174 119.950 -0.040 0.000 2.128 42 F HA -0.094 4.436 4.527 0.005 0.000 0.295 42 F C 2.276 178.062 175.800 -0.023 0.000 1.100 42 F CA 1.825 59.808 58.000 -0.027 0.000 1.260 42 F CB -0.146 38.844 39.000 -0.016 0.000 1.009 42 F HN 0.022 nan 8.300 nan 0.000 0.476 43 V N -0.081 119.928 119.914 0.159 0.000 2.343 43 V HA -0.317 3.805 4.120 0.004 0.000 0.247 43 V C 2.286 178.359 176.094 -0.035 0.000 1.051 43 V CA 2.402 64.750 62.300 0.080 0.000 1.036 43 V CB -1.128 30.775 31.823 0.132 0.000 0.654 43 V HN 0.431 nan 8.190 nan 0.000 0.451 44 T N 0.488 114.996 114.554 -0.076 0.000 2.708 44 T HA -0.184 4.168 4.350 0.004 0.000 0.266 44 T C 2.095 176.652 174.700 -0.237 0.000 1.037 44 T CA 1.677 63.647 62.100 -0.217 0.000 1.146 44 T CB -0.499 68.104 68.868 -0.441 0.000 0.865 44 T HN 0.576 nan 8.240 nan 0.000 0.435 45 A N 1.553 124.222 122.820 -0.252 0.000 1.908 45 A HA 0.055 4.377 4.320 0.004 0.000 0.218 45 A C 2.647 180.075 177.584 -0.260 0.000 1.181 45 A CA 2.032 53.910 52.037 -0.264 0.000 0.627 45 A CB -1.186 17.637 19.000 -0.295 0.000 0.818 45 A HN 0.525 nan 8.150 nan 0.000 0.445 46 A N -0.037 122.596 122.820 -0.312 0.000 1.865 46 A HA -0.106 4.217 4.320 0.004 0.000 0.217 46 A C 2.151 179.673 177.584 -0.104 0.000 1.191 46 A CA 1.572 53.476 52.037 -0.222 0.000 0.623 46 A CB -0.783 18.093 19.000 -0.207 0.000 0.826 46 A HN 0.493 nan 8.150 nan 0.000 0.444 47 L N -0.727 120.464 121.223 -0.055 0.000 2.089 47 L HA -0.211 4.132 4.340 0.004 0.000 0.213 47 L C 1.974 178.840 176.870 -0.007 0.000 1.079 47 L CA 1.192 56.038 54.840 0.009 0.000 0.758 47 L CB -0.587 41.529 42.059 0.095 0.000 0.891 47 L HN 0.382 nan 8.230 nan 0.000 0.433 48 L N -0.448 120.743 121.223 -0.053 0.000 2.627 48 L HA 0.159 4.501 4.340 0.004 0.000 0.232 48 L C 1.310 178.142 176.870 -0.063 0.000 1.150 48 L CA 0.452 55.259 54.840 -0.055 0.000 0.917 48 L CB -0.369 41.631 42.059 -0.097 0.000 1.104 48 L HN 0.507 nan 8.230 nan 0.000 0.445 49 G N -0.055 108.704 108.800 -0.069 0.000 2.132 49 G HA2 -0.231 3.731 3.960 0.004 0.000 0.234 49 G HA3 -0.231 3.731 3.960 0.004 0.000 0.234 49 G C 0.676 175.529 174.900 -0.080 0.000 0.989 49 G CA -0.013 45.049 45.100 -0.062 0.000 0.676 49 G HN 0.364 nan 8.290 nan 0.000 0.522 50 Q N -0.870 118.860 119.800 -0.117 0.000 2.217 50 Q HA 0.274 4.616 4.340 0.004 0.000 0.217 50 Q C 0.781 176.679 176.000 -0.169 0.000 0.844 50 Q CA 0.658 56.386 55.803 -0.125 0.000 0.957 50 Q CB 0.898 29.559 28.738 -0.128 0.000 1.127 50 Q HN 0.663 nan 8.270 nan 0.000 0.503 51 Q N -0.633 119.033 119.800 -0.222 0.000 2.590 51 Q HA 0.714 5.056 4.340 0.004 0.000 0.295 51 Q C -1.399 174.495 176.000 -0.177 0.000 0.973 51 Q CA -0.607 55.023 55.803 -0.287 0.000 0.768 51 Q CB 1.985 30.250 28.738 -0.789 0.000 1.479 51 Q HN 0.052 nan 8.270 nan 0.000 0.419 52 A N 1.278 124.065 122.820 -0.055 0.000 2.317 52 A HA 0.754 5.077 4.320 0.004 0.000 0.327 52 A C -0.652 177.002 177.584 0.117 0.000 1.178 52 A CA -0.517 51.537 52.037 0.028 0.000 0.817 52 A CB 0.568 19.603 19.000 0.058 0.000 1.189 52 A HN 0.545 nan 8.150 nan 0.000 0.489 53 L N 3.018 124.298 121.223 0.094 0.000 2.334 53 L HA 0.368 4.711 4.340 0.004 0.000 0.277 53 L C -2.001 174.934 176.870 0.108 0.000 1.075 53 L CA -1.947 52.981 54.840 0.147 0.000 0.804 53 L CB 1.389 43.507 42.059 0.098 0.000 1.174 53 L HN 0.476 nan 8.230 nan 0.000 0.438 54 P HA 0.012 nan 4.420 nan 0.000 0.269 54 P C 0.191 177.519 177.300 0.046 0.000 1.217 54 P CA -0.142 62.993 63.100 0.059 0.000 0.783 54 P CB 0.693 32.417 31.700 0.039 0.000 0.898 55 A N 1.784 124.623 122.820 0.032 0.000 1.892 55 A HA -0.246 4.076 4.320 0.004 0.000 0.218 55 A C 1.758 179.357 177.584 0.025 0.000 1.188 55 A CA 2.135 54.187 52.037 0.025 0.000 0.631 55 A CB -1.298 17.713 19.000 0.018 0.000 0.822 55 A HN 0.510 nan 8.150 nan 0.000 0.447 56 D N -0.297 120.117 120.400 0.023 0.000 2.117 56 D HA 0.016 4.658 4.640 0.004 0.000 0.198 56 D C 2.265 178.581 176.300 0.027 0.000 0.982 56 D CA 1.407 55.419 54.000 0.020 0.000 0.828 56 D CB -0.455 40.354 40.800 0.015 0.000 0.967 56 D HN 0.425 nan 8.370 nan 0.000 0.464 57 A N 1.147 123.989 122.820 0.037 0.000 1.902 57 A HA -0.064 4.258 4.320 0.004 0.000 0.217 57 A C 2.316 179.928 177.584 0.047 0.000 1.181 57 A CA 2.132 54.198 52.037 0.049 0.000 0.623 57 A CB -0.662 18.382 19.000 0.074 0.000 0.818 57 A HN 0.229 nan 8.150 nan 0.000 0.443 58 A N -0.263 122.584 122.820 0.044 0.000 1.933 58 A HA -0.170 4.152 4.320 0.004 0.000 0.218 58 A C 2.265 179.866 177.584 0.028 0.000 1.175 58 A CA 1.528 53.587 52.037 0.037 0.000 0.628 58 A CB -0.434 18.585 19.000 0.032 0.000 0.814 58 A HN 0.557 nan 8.150 nan 0.000 0.444 59 R N -1.395 119.119 120.500 0.024 0.000 2.073 59 R HA -0.009 4.333 4.340 0.004 0.000 0.229 59 R C 2.118 178.429 176.300 0.018 0.000 1.120 59 R CA 1.193 57.305 56.100 0.019 0.000 0.967 59 R CB -0.512 29.797 30.300 0.016 0.000 0.862 59 R HN 0.477 nan 8.270 nan 0.000 0.436 60 L N 0.918 122.155 121.223 0.022 0.000 1.976 60 L HA -0.178 4.164 4.340 0.004 0.000 0.209 60 L C 2.464 179.347 176.870 0.023 0.000 1.071 60 L CA 1.607 56.460 54.840 0.021 0.000 0.746 60 L CB -0.518 41.556 42.059 0.025 0.000 0.890 60 L HN 0.070 nan 8.230 nan 0.000 0.432 61 V N -2.038 117.894 119.914 0.030 0.000 2.392 61 V HA -0.136 3.986 4.120 0.004 0.000 0.249 61 V C 2.286 178.394 176.094 0.023 0.000 1.059 61 V CA 1.895 64.213 62.300 0.031 0.000 1.051 61 V CB -2.003 29.848 31.823 0.046 0.000 0.658 61 V HN 0.476 nan 8.190 nan 0.000 0.455 62 G N -0.006 108.807 108.800 0.021 0.000 2.440 62 G HA2 -0.177 3.785 3.960 0.004 0.000 0.218 62 G HA3 -0.177 3.785 3.960 0.004 0.000 0.218 62 G C 1.761 176.667 174.900 0.010 0.000 1.154 62 G CA 1.420 46.529 45.100 0.015 0.000 0.767 62 G HN 0.962 nan 8.290 nan 0.000 0.552 63 A N 0.800 123.626 122.820 0.010 0.000 1.898 63 A HA 0.014 4.337 4.320 0.004 0.000 0.216 63 A C 2.298 179.884 177.584 0.004 0.000 1.181 63 A CA 1.940 53.980 52.037 0.006 0.000 0.620 63 A CB -0.370 18.634 19.000 0.007 0.000 0.819 63 A HN 0.374 nan 8.150 nan 0.000 0.442 64 K N -0.739 119.664 120.400 0.005 0.000 2.103 64 K HA -0.055 4.268 4.320 0.004 0.000 0.207 64 K C 1.154 177.750 176.600 -0.006 0.000 1.048 64 K CA 1.394 57.681 56.287 -0.000 0.000 0.930 64 K CB -0.255 32.246 32.500 0.002 0.000 0.716 64 K HN 0.458 nan 8.250 nan 0.000 0.444 65 L N 0.088 121.309 121.223 -0.003 0.000 2.728 65 L HA 0.087 4.429 4.340 0.004 0.000 0.238 65 L C -0.247 176.620 176.870 -0.004 0.000 1.143 65 L CA -0.245 54.591 54.840 -0.007 0.000 0.937 65 L CB 0.173 42.231 42.059 -0.002 0.000 1.225 65 L HN 0.154 nan 8.230 nan 0.000 0.507 66 D N 1.366 121.765 120.400 -0.002 0.000 2.689 66 D HA -0.201 4.441 4.640 0.004 0.000 0.237 66 D C -0.336 175.965 176.300 0.001 0.000 1.148 66 D CA 0.631 54.630 54.000 -0.001 0.000 0.656 66 D CB -0.800 39.998 40.800 -0.003 0.000 1.050 66 D HN 0.168 nan 8.370 nan 0.000 0.426 67 L N 0.691 121.917 121.223 0.004 0.000 2.375 67 L HA 0.363 4.705 4.340 0.004 0.000 0.271 67 L C 1.264 178.137 176.870 0.005 0.000 1.107 67 L CA -0.959 53.884 54.840 0.005 0.000 0.806 67 L CB 0.778 42.842 42.059 0.008 0.000 1.146 67 L HN 0.170 nan 8.230 nan 0.000 0.447 68 D N 0.665 121.068 120.400 0.004 0.000 2.398 68 D HA -0.002 4.640 4.640 0.004 0.000 0.247 68 D C 0.636 176.939 176.300 0.005 0.000 1.227 68 D CA -0.384 53.619 54.000 0.004 0.000 0.980 68 D CB 0.714 41.516 40.800 0.003 0.000 1.106 68 D HN 0.344 nan 8.370 nan 0.000 0.493 69 E N -0.381 119.822 120.200 0.005 0.000 2.106 69 E HA -0.125 4.227 4.350 0.004 0.000 0.192 69 E C 1.336 177.940 176.600 0.006 0.000 0.984 69 E CA 0.907 57.310 56.400 0.005 0.000 0.806 69 E CB -0.216 29.487 29.700 0.005 0.000 0.750 69 E HN 0.489 nan 8.360 nan 0.000 0.458 70 D N 0.154 120.557 120.400 0.005 0.000 2.144 70 D HA -0.059 4.583 4.640 0.004 0.000 0.199 70 D C 1.993 178.296 176.300 0.005 0.000 0.984 70 D CA 0.866 54.869 54.000 0.004 0.000 0.834 70 D CB -0.109 40.693 40.800 0.003 0.000 0.955 70 D HN -0.020 nan 8.370 nan 0.000 0.465 71 S N 0.023 115.726 115.700 0.006 0.000 2.368 71 S HA -0.041 4.431 4.470 0.004 0.000 0.224 71 S C 2.172 176.778 174.600 0.009 0.000 1.029 71 S CA 0.394 58.599 58.200 0.007 0.000 0.988 71 S CB -0.061 63.143 63.200 0.007 0.000 0.838 71 S HN 0.266 nan 8.310 nan 0.000 0.462 72 I N 1.145 121.721 120.570 0.010 0.000 2.286 72 I HA -0.179 3.993 4.170 0.004 0.000 0.248 72 I C 2.290 178.414 176.117 0.013 0.000 1.115 72 I CA 0.788 62.096 61.300 0.013 0.000 1.392 72 I CB -0.293 37.715 38.000 0.012 0.000 1.065 72 I HN 0.239 nan 8.210 nan 0.000 0.418 73 L N 0.752 121.981 121.223 0.010 0.000 2.056 73 L HA -0.157 4.186 4.340 0.004 0.000 0.207 73 L C 2.282 179.158 176.870 0.009 0.000 1.078 73 L CA 1.762 56.608 54.840 0.010 0.000 0.749 73 L CB -0.476 41.587 42.059 0.007 0.000 0.901 73 L HN 0.121 nan 8.230 nan 0.000 0.433 74 L N -1.076 120.151 121.223 0.007 0.000 2.079 74 L HA -0.251 4.092 4.340 0.004 0.000 0.210 74 L C 2.462 179.335 176.870 0.004 0.000 1.081 74 L CA 1.211 56.054 54.840 0.004 0.000 0.752 74 L CB -0.512 41.549 42.059 0.002 0.000 0.896 74 L HN 0.324 nan 8.230 nan 0.000 0.433 75 L N -0.911 120.317 121.223 0.008 0.000 2.275 75 L HA -0.195 4.147 4.340 0.004 0.000 0.215 75 L C 2.361 179.239 176.870 0.014 0.000 1.119 75 L CA 0.928 55.773 54.840 0.008 0.000 0.790 75 L CB -0.278 41.789 42.059 0.014 0.000 0.919 75 L HN 0.365 nan 8.230 nan 0.000 0.443 76 Q N -0.889 118.922 119.800 0.018 0.000 2.389 76 Q HA 0.077 4.419 4.340 0.004 0.000 0.204 76 Q C 0.579 176.591 176.000 0.021 0.000 0.944 76 Q CA 0.154 55.973 55.803 0.025 0.000 0.908 76 Q CB 0.216 28.968 28.738 0.023 0.000 1.002 76 Q HN 0.464 nan 8.270 nan 0.000 0.493 77 M N 1.135 120.742 119.600 0.012 0.000 2.248 77 M HA 0.077 4.559 4.480 0.004 0.000 0.337 77 M C -0.034 176.270 176.300 0.007 0.000 1.121 77 M CA -0.116 55.189 55.300 0.008 0.000 1.155 77 M CB 0.608 33.209 32.600 0.003 0.000 1.514 77 M HN -0.011 nan 8.290 nan 0.000 0.452 78 I N 4.744 125.319 120.570 0.008 0.000 2.452 78 I HA 0.182 4.354 4.170 0.004 0.000 0.287 78 I C -1.830 174.284 176.117 -0.005 0.000 1.079 78 I CA -2.338 58.966 61.300 0.007 0.000 1.387 78 I CB -0.314 37.692 38.000 0.011 0.000 1.404 78 I HN 0.329 nan 8.210 nan 0.000 0.522 79 P HA 0.112 nan 4.420 nan 0.000 0.276 79 P C -0.468 176.819 177.300 -0.020 0.000 1.252 79 P CA -0.722 62.364 63.100 -0.022 0.000 0.802 79 P CB 1.433 33.110 31.700 -0.039 0.000 1.035 80 L N 3.053 124.264 121.223 -0.020 0.000 2.334 80 L HA 0.214 4.557 4.340 0.004 0.000 0.286 80 L C 0.470 177.324 176.870 -0.026 0.000 1.108 80 L CA -0.182 54.647 54.840 -0.020 0.000 0.875 80 L CB -0.955 41.094 42.059 -0.016 0.000 1.246 80 L HN 0.395 nan 8.230 nan 0.000 0.439 81 R N 3.271 123.753 120.500 -0.030 0.000 2.582 81 R HA 0.585 4.927 4.340 0.004 0.000 0.271 81 R C 0.142 176.421 176.300 -0.036 0.000 1.078 81 R CA 0.153 56.230 56.100 -0.039 0.000 1.127 81 R CB 0.772 31.046 30.300 -0.044 0.000 1.038 81 R HN 0.849 nan 8.270 nan 0.000 0.500 82 G N 0.443 109.218 108.800 -0.040 0.000 2.588 82 G HA2 -0.088 3.874 3.960 0.004 0.000 0.239 82 G HA3 -0.088 3.874 3.960 0.004 0.000 0.239 82 G C 0.177 175.056 174.900 -0.035 0.000 1.275 82 G CA -0.434 44.644 45.100 -0.036 0.000 1.181 82 G HN 0.843 nan 8.290 nan 0.000 0.595 83 C N 1.594 120.870 119.300 -0.040 0.000 2.533 83 C HA 0.528 4.990 4.460 0.004 0.000 0.272 83 C C 1.418 176.392 174.990 -0.028 0.000 1.371 83 C CA -0.216 58.779 59.018 -0.038 0.000 1.758 83 C CB -1.137 26.572 27.740 -0.051 0.000 1.972 83 C HN 0.614 nan 8.230 nan 0.000 0.522 84 I N 2.929 123.484 120.570 -0.026 0.000 2.496 84 I HA 0.144 4.316 4.170 0.004 0.000 0.285 84 I C 1.404 177.509 176.117 -0.021 0.000 1.080 84 I CA 0.391 61.678 61.300 -0.021 0.000 1.404 84 I CB 0.608 38.592 38.000 -0.026 0.000 1.403 84 I HN 0.217 nan 8.210 nan 0.000 0.539 85 D N 3.840 124.230 120.400 -0.017 0.000 2.092 85 D HA -0.232 4.410 4.640 0.004 0.000 0.193 85 D C 0.614 176.903 176.300 -0.018 0.000 0.994 85 D CA 1.671 55.662 54.000 -0.015 0.000 0.828 85 D CB 0.239 41.032 40.800 -0.011 0.000 0.963 85 D HN 0.607 nan 8.370 nan 0.000 0.450 86 D N -1.686 118.699 120.400 -0.024 0.000 2.846 86 D HA 0.250 4.893 4.640 0.004 0.000 0.279 86 D C 0.032 176.307 176.300 -0.042 0.000 1.222 86 D CA -0.300 53.684 54.000 -0.027 0.000 0.769 86 D CB -0.176 40.611 40.800 -0.022 0.000 1.299 86 D HN 0.184 nan 8.370 nan 0.000 0.537 87 R N -0.241 120.232 120.500 -0.045 0.000 2.299 87 R HA -0.205 4.137 4.340 0.004 0.000 0.153 87 R C -0.009 176.212 176.300 -0.132 0.000 0.885 87 R CA 1.517 57.581 56.100 -0.059 0.000 1.883 87 R CB -1.180 29.096 30.300 -0.039 0.000 0.864 87 R HN 0.299 nan 8.270 nan 0.000 0.666 88 I N 2.314 122.783 120.570 -0.169 0.000 2.389 88 I HA 0.334 4.507 4.170 0.004 0.000 0.288 88 I C -2.143 173.885 176.117 -0.147 0.000 0.999 88 I CA -3.162 57.945 61.300 -0.322 0.000 1.129 88 I CB 0.862 38.671 38.000 -0.318 0.000 1.288 88 I HN -0.083 nan 8.210 nan 0.000 0.444 89 P HA 0.199 nan 4.420 nan 0.000 0.271 89 P C 0.910 178.269 177.300 0.099 0.000 1.216 89 P CA -0.077 63.045 63.100 0.036 0.000 0.776 89 P CB 0.557 32.315 31.700 0.096 0.000 0.881 90 T N -2.218 112.368 114.554 0.053 0.000 3.044 90 T HA 0.015 4.367 4.350 0.004 0.000 0.255 90 T C 0.518 175.245 174.700 0.045 0.000 1.073 90 T CA 0.173 62.286 62.100 0.023 0.000 1.125 90 T CB -0.609 68.257 68.868 -0.004 0.000 0.908 90 T HN 0.325 nan 8.240 nan 0.000 0.480 91 D N 3.009 123.456 120.400 0.078 0.000 2.417 91 D HA 0.209 4.851 4.640 0.004 0.000 0.250 91 D C -1.574 174.808 176.300 0.137 0.000 1.166 91 D CA -1.977 52.074 54.000 0.086 0.000 0.881 91 D CB 1.390 42.241 40.800 0.085 0.000 1.164 91 D HN -0.018 nan 8.370 nan 0.000 0.467 92 P HA -0.153 nan 4.420 nan 0.000 0.216 92 P C 1.066 178.471 177.300 0.175 0.000 1.150 92 P CA 1.320 64.502 63.100 0.137 0.000 0.843 92 P CB 0.154 31.899 31.700 0.075 0.000 0.787 93 T N -1.123 113.523 114.554 0.152 0.000 2.708 93 T HA -0.110 4.243 4.350 0.004 0.000 0.266 93 T C 1.799 176.671 174.700 0.286 0.000 1.037 93 T CA 1.417 63.626 62.100 0.182 0.000 1.146 93 T CB -0.706 68.258 68.868 0.159 0.000 0.865 93 T HN 0.107 nan 8.240 nan 0.000 0.435 94 M N -0.321 119.433 119.600 0.257 0.000 2.156 94 M HA 0.004 4.486 4.480 0.004 0.000 0.264 94 M C 2.200 178.685 176.300 0.308 0.000 1.067 94 M CA 1.399 56.877 55.300 0.297 0.000 1.131 94 M CB -0.473 32.227 32.600 0.166 0.000 1.368 94 M HN 0.207 nan 8.290 nan 0.000 0.416 95 Y N 1.639 122.038 120.300 0.166 0.000 2.151 95 Y HA -0.271 4.278 4.550 -0.003 0.000 0.284 95 Y C 2.390 178.387 175.900 0.162 0.000 1.166 95 Y CA 1.699 59.891 58.100 0.154 0.000 1.163 95 Y CB -0.127 38.386 38.460 0.089 0.000 0.974 95 Y HN 0.064 nan 8.280 nan 0.000 0.511 96 R N -0.242 120.299 120.500 0.068 0.000 2.117 96 R HA -0.218 4.124 4.340 0.004 0.000 0.243 96 R C 2.112 178.234 176.300 -0.297 0.000 1.143 96 R CA 1.817 57.829 56.100 -0.146 0.000 0.968 96 R CB -1.661 28.489 30.300 -0.249 0.000 0.863 96 R HN 0.448 nan 8.270 nan 0.000 0.444 97 F N -0.649 119.283 119.950 -0.031 0.000 2.146 97 F HA -0.196 4.332 4.527 0.001 0.000 0.298 97 F C 2.436 178.191 175.800 -0.075 0.000 1.096 97 F CA 1.219 59.201 58.000 -0.030 0.000 1.275 97 F CB -0.836 38.166 39.000 0.003 0.000 1.008 97 F HN 0.008 nan 8.300 nan 0.000 0.480 98 Y N 1.091 121.328 120.300 -0.106 0.000 2.181 98 Y HA -0.252 4.302 4.550 0.007 0.000 0.288 98 Y C 2.466 178.176 175.900 -0.316 0.000 1.146 98 Y CA 1.986 59.945 58.100 -0.234 0.000 1.164 98 Y CB -0.545 37.702 38.460 -0.355 0.000 0.982 98 Y HN 0.191 nan 8.280 nan 0.000 0.515 99 E N -0.191 119.728 120.200 -0.468 0.000 2.153 99 E HA -0.236 4.116 4.350 0.004 0.000 0.194 99 E C 2.084 178.569 176.600 -0.192 0.000 0.988 99 E CA 1.445 57.648 56.400 -0.328 0.000 0.811 99 E CB -0.210 29.406 29.700 -0.140 0.000 0.746 99 E HN 0.579 nan 8.360 nan 0.000 0.466 100 M N 0.329 119.851 119.600 -0.130 0.000 2.149 100 M HA -0.208 4.274 4.480 0.004 0.000 0.261 100 M C 2.222 178.518 176.300 -0.006 0.000 1.064 100 M CA 1.351 56.649 55.300 -0.004 0.000 1.102 100 M CB -0.192 32.408 32.600 0.001 0.000 1.369 100 M HN 0.224 nan 8.290 nan 0.000 0.408 101 L N -0.724 120.419 121.223 -0.134 0.000 2.056 101 L HA -0.193 4.150 4.340 0.004 0.000 0.207 101 L C 2.662 179.398 176.870 -0.223 0.000 1.078 101 L CA 0.952 55.692 54.840 -0.167 0.000 0.749 101 L CB -0.893 41.020 42.059 -0.244 0.000 0.901 101 L HN 0.352 nan 8.230 nan 0.000 0.433 102 Q N -0.224 119.365 119.800 -0.352 0.000 2.226 102 Q HA -0.117 4.226 4.340 0.004 0.000 0.204 102 Q C 2.289 178.183 176.000 -0.176 0.000 0.975 102 Q CA 1.238 56.881 55.803 -0.267 0.000 0.866 102 Q CB -0.081 28.495 28.738 -0.269 0.000 0.915 102 Q HN 0.423 nan 8.270 nan 0.000 0.440 103 V N -1.379 118.429 119.914 -0.177 0.000 2.426 103 V HA -0.125 3.997 4.120 0.004 0.000 0.242 103 V C 1.197 177.046 176.094 -0.408 0.000 1.036 103 V CA 1.221 63.344 62.300 -0.294 0.000 1.044 103 V CB -0.341 31.284 31.823 -0.329 0.000 0.688 103 V HN 0.236 nan 8.190 nan 0.000 0.462 104 Y N 0.537 120.795 120.300 -0.069 0.000 2.467 104 Y HA 0.368 4.921 4.550 0.004 0.000 0.250 104 Y C 2.237 178.106 175.900 -0.051 0.000 1.155 104 Y CA 0.325 58.395 58.100 -0.050 0.000 1.249 104 Y CB 0.078 38.514 38.460 -0.040 0.000 1.146 104 Y HN 0.215 nan 8.280 nan 0.000 0.524 105 G N 0.452 109.267 108.800 0.026 0.000 2.476 105 G HA2 -0.347 3.616 3.960 0.004 0.000 0.218 105 G HA3 -0.347 3.616 3.960 0.004 0.000 0.218 105 G C 1.805 176.709 174.900 0.007 0.000 1.164 105 G CA 1.956 47.056 45.100 0.000 0.000 0.768 105 G HN 0.423 nan 8.290 nan 0.000 0.560 106 T N -1.878 112.674 114.554 -0.003 0.000 2.867 106 T HA -0.073 4.279 4.350 0.004 0.000 0.268 106 T C 2.291 177.007 174.700 0.026 0.000 1.057 106 T CA 1.969 64.073 62.100 0.008 0.000 1.136 106 T CB -0.605 68.262 68.868 -0.002 0.000 0.874 106 T HN 0.170 nan 8.240 nan 0.000 0.466 107 T N 2.259 116.842 114.554 0.050 0.000 2.777 107 T HA 0.157 4.509 4.350 0.004 0.000 0.266 107 T C 1.879 176.621 174.700 0.070 0.000 1.040 107 T CA 0.989 63.141 62.100 0.086 0.000 1.141 107 T CB -0.476 68.502 68.868 0.184 0.000 0.868 107 T HN 0.291 nan 8.240 nan 0.000 0.444 108 L N 0.799 122.062 121.223 0.067 0.000 2.046 108 L HA -0.112 4.230 4.340 0.004 0.000 0.208 108 L C 2.694 179.541 176.870 -0.038 0.000 1.077 108 L CA 1.398 56.253 54.840 0.024 0.000 0.747 108 L CB -0.471 41.600 42.059 0.020 0.000 0.896 108 L HN 0.205 nan 8.230 nan 0.000 0.432 109 K N 0.342 120.709 120.400 -0.054 0.000 2.009 109 K HA -0.236 4.086 4.320 0.004 0.000 0.210 109 K C 2.143 178.631 176.600 -0.186 0.000 1.049 109 K CA 1.641 57.837 56.287 -0.153 0.000 0.929 109 K CB -0.149 32.327 32.500 -0.040 0.000 0.714 109 K HN 0.277 nan 8.250 nan 0.000 0.440 110 A N 1.232 124.041 122.820 -0.019 0.000 1.902 110 A HA -0.112 4.210 4.320 0.004 0.000 0.217 110 A C 2.160 179.766 177.584 0.036 0.000 1.181 110 A CA 1.339 53.405 52.037 0.048 0.000 0.623 110 A CB -0.570 18.465 19.000 0.057 0.000 0.818 110 A HN 0.334 nan 8.150 nan 0.000 0.443 111 L N -0.642 120.594 121.223 0.020 0.000 2.109 111 L HA -0.112 4.231 4.340 0.004 0.000 0.207 111 L C 2.495 179.403 176.870 0.065 0.000 1.086 111 L CA 0.712 55.574 54.840 0.036 0.000 0.760 111 L CB -0.572 41.511 42.059 0.040 0.000 0.910 111 L HN 0.225 nan 8.230 nan 0.000 0.437 112 V N -0.487 119.444 119.914 0.028 0.000 2.287 112 V HA -0.318 3.804 4.120 0.004 0.000 0.248 112 V C 2.578 178.744 176.094 0.119 0.000 1.053 112 V CA 1.773 64.129 62.300 0.094 0.000 1.027 112 V CB -0.766 30.997 31.823 -0.100 0.000 0.646 112 V HN 0.451 nan 8.190 nan 0.000 0.447 113 H N -0.233 118.911 119.070 0.122 0.000 2.357 113 H HA -0.137 4.421 4.556 0.003 0.000 0.301 113 H C 2.313 177.669 175.328 0.047 0.000 1.082 113 H CA 1.817 57.921 56.048 0.093 0.000 1.342 113 H CB -0.250 29.557 29.762 0.075 0.000 1.389 113 H HN 0.591 nan 8.280 nan 0.000 0.511 114 E N 1.205 121.483 120.200 0.131 0.000 2.038 114 E HA -0.172 4.181 4.350 0.004 0.000 0.195 114 E C 1.864 178.438 176.600 -0.044 0.000 1.000 114 E CA 1.500 57.925 56.400 0.041 0.000 0.803 114 E CB 0.178 29.890 29.700 0.020 0.000 0.750 114 E HN 0.369 nan 8.360 nan 0.000 0.448 115 K N -1.244 119.094 120.400 -0.103 0.000 2.116 115 K HA -0.023 4.300 4.320 0.004 0.000 0.203 115 K C 1.663 177.907 176.600 -0.593 0.000 1.052 115 K CA 1.160 57.221 56.287 -0.377 0.000 0.952 115 K CB 0.097 32.269 32.500 -0.547 0.000 0.729 115 K HN 0.159 nan 8.250 nan 0.000 0.446 116 F N -0.732 119.043 119.950 -0.291 0.000 2.532 116 F HA 0.287 4.817 4.527 0.005 0.000 0.278 116 F C 1.228 176.747 175.800 -0.468 0.000 0.975 116 F CA 0.344 57.956 58.000 -0.647 0.000 1.292 116 F CB 0.656 38.874 39.000 -1.303 0.000 1.112 116 F HN 0.131 nan 8.300 nan 0.000 0.703 117 G N -0.083 108.741 108.800 0.040 0.000 2.280 117 G HA2 -0.038 3.925 3.960 0.004 0.000 0.277 117 G HA3 -0.038 3.925 3.960 0.004 0.000 0.277 117 G C -1.856 173.291 174.900 0.411 0.000 1.288 117 G CA -0.814 44.409 45.100 0.206 0.000 1.075 117 G HN 0.031 nan 8.290 nan 0.000 0.480 118 D N 0.779 121.353 120.400 0.290 0.000 2.389 118 D HA 0.601 5.243 4.640 0.004 0.000 0.247 118 D C 0.901 177.408 176.300 0.344 0.000 1.128 118 D CA 2.244 56.363 54.000 0.198 0.000 0.884 118 D CB 0.762 41.574 40.800 0.021 0.000 1.194 118 D HN 1.857 nan 8.370 nan 0.000 0.441 119 G N 1.835 110.840 108.800 0.342 0.000 2.247 119 G HA2 0.129 4.092 3.960 0.004 0.000 0.229 119 G HA3 0.129 4.092 3.960 0.004 0.000 0.229 119 G C -0.929 174.122 174.900 0.250 0.000 1.345 119 G CA -0.199 45.026 45.100 0.209 0.000 1.100 119 G HN 0.863 nan 8.290 nan 0.000 0.473 120 I N -2.222 118.410 120.570 0.103 0.000 2.969 120 I HA 0.789 4.961 4.170 0.004 0.000 0.307 120 I C -0.622 175.514 176.117 0.031 0.000 1.149 120 I CA -1.597 59.735 61.300 0.054 0.000 1.008 120 I CB 2.113 40.110 38.000 -0.005 0.000 1.232 120 I HN 0.417 nan 8.210 nan 0.000 0.435 121 I N 3.207 123.758 120.570 -0.032 0.000 2.337 121 I HA 0.326 4.499 4.170 0.004 0.000 0.291 121 I C 1.081 177.167 176.117 -0.051 0.000 1.046 121 I CA 0.092 61.350 61.300 -0.071 0.000 1.324 121 I CB 0.399 38.331 38.000 -0.113 0.000 1.409 121 I HN 0.847 nan 8.210 nan 0.000 0.494 122 G N 4.366 113.148 108.800 -0.029 0.000 2.491 122 G HA2 0.348 4.310 3.960 0.004 0.000 0.242 122 G HA3 0.348 4.310 3.960 0.004 0.000 0.242 122 G C 0.525 175.384 174.900 -0.069 0.000 1.266 122 G CA -0.048 45.032 45.100 -0.034 0.000 0.844 122 G HN 0.801 nan 8.290 nan 0.000 0.571 123 A N 1.531 124.244 122.820 -0.179 0.000 2.390 123 A HA 0.362 4.685 4.320 0.004 0.000 0.232 123 A C 1.617 179.113 177.584 -0.147 0.000 1.233 123 A CA 0.032 51.819 52.037 -0.417 0.000 0.907 123 A CB 0.061 18.814 19.000 -0.411 0.000 0.967 123 A HN 0.493 nan 8.150 nan 0.000 0.512 124 I N -0.794 119.776 120.570 -0.001 0.000 3.132 124 I HA 0.063 4.236 4.170 0.004 0.000 0.255 124 I C 0.487 176.678 176.117 0.124 0.000 1.118 124 I CA 0.552 61.886 61.300 0.057 0.000 1.463 124 I CB -1.019 36.991 38.000 0.017 0.000 1.356 124 I HN 0.258 nan 8.210 nan 0.000 0.463 125 N N 2.114 120.876 118.700 0.103 0.000 2.671 125 N HA 0.064 4.806 4.740 0.004 0.000 0.274 125 N C -1.408 174.214 175.510 0.188 0.000 1.188 125 N CA 0.176 53.289 53.050 0.104 0.000 1.065 125 N CB -0.550 37.970 38.487 0.054 0.000 1.415 125 N HN 0.074 nan 8.380 nan 0.000 0.511 126 F N 2.031 121.981 119.950 -0.000 0.000 2.665 126 F HA 0.438 4.969 4.527 0.006 0.000 0.308 126 F C -1.570 174.237 175.800 0.011 0.000 1.112 126 F CA -0.854 57.146 58.000 -0.001 0.000 0.972 126 F CB 1.106 40.103 39.000 -0.005 0.000 1.295 126 F HN 0.244 nan 8.300 nan 0.000 0.440 127 K N 4.330 124.212 120.400 -0.864 0.000 2.533 127 K HA 0.845 5.167 4.320 0.004 0.000 0.272 127 K C -2.196 173.806 176.600 -0.995 0.000 0.985 127 K CA -1.087 54.786 56.287 -0.690 0.000 0.876 127 K CB 2.720 35.049 32.500 -0.285 0.000 1.452 127 K HN 0.705 nan 8.250 nan 0.000 0.439 128 L N -1.566 119.360 121.223 -0.495 0.000 2.376 128 L HA 0.794 5.136 4.340 0.004 0.000 0.258 128 L C -1.665 175.119 176.870 -0.142 0.000 1.013 128 L CA -0.334 54.323 54.840 -0.305 0.000 0.822 128 L CB 1.930 43.907 42.059 -0.137 0.000 1.388 128 L HN 0.945 nan 8.230 nan 0.000 0.413 129 D N -0.638 119.705 120.400 -0.096 0.000 2.609 129 D HA 0.660 5.302 4.640 0.004 0.000 0.239 129 D C -1.647 174.640 176.300 -0.022 0.000 1.229 129 D CA -0.688 53.281 54.000 -0.052 0.000 0.808 129 D CB 2.188 42.959 40.800 -0.048 0.000 1.448 129 D HN 0.490 nan 8.370 nan 0.000 0.433 130 V N 0.814 120.724 119.914 -0.007 0.000 2.487 130 V HA 0.542 4.664 4.120 0.004 0.000 0.298 130 V C -0.351 175.755 176.094 0.019 0.000 1.028 130 V CA -0.670 61.641 62.300 0.018 0.000 0.860 130 V CB 1.319 33.158 31.823 0.025 0.000 0.991 130 V HN 0.511 nan 8.190 nan 0.000 0.427 131 K N 3.102 123.517 120.400 0.024 0.000 2.371 131 K HA 0.554 4.876 4.320 0.004 0.000 0.251 131 K C -0.764 175.851 176.600 0.026 0.000 0.934 131 K CA -0.879 55.420 56.287 0.020 0.000 0.798 131 K CB 2.853 35.360 32.500 0.012 0.000 1.204 131 K HN 0.598 nan 8.250 nan 0.000 0.427 132 K N 2.308 122.723 120.400 0.024 0.000 2.156 132 K HA 0.425 4.748 4.320 0.004 0.000 0.271 132 K C -0.683 175.927 176.600 0.018 0.000 0.995 132 K CA -0.594 55.708 56.287 0.025 0.000 0.890 132 K CB 1.129 33.645 32.500 0.027 0.000 1.073 132 K HN 0.477 nan 8.250 nan 0.000 0.454 133 V N -0.101 119.823 119.914 0.017 0.000 3.040 133 V HA 0.776 4.898 4.120 0.004 0.000 0.312 133 V C -0.537 175.564 176.094 0.012 0.000 1.115 133 V CA -1.119 61.188 62.300 0.012 0.000 0.998 133 V CB 1.376 33.204 31.823 0.009 0.000 1.042 133 V HN 0.905 nan 8.190 nan 0.000 0.433 134 A N 1.622 124.448 122.820 0.010 0.000 2.425 134 A HA 0.472 4.794 4.320 0.004 0.000 0.249 134 A C 0.006 177.595 177.584 0.008 0.000 1.084 134 A CA 0.027 52.069 52.037 0.009 0.000 0.781 134 A CB 0.153 19.157 19.000 0.008 0.000 1.019 134 A HN 1.013 nan 8.150 nan 0.000 0.490 135 D N 2.608 123.012 120.400 0.008 0.000 2.313 135 D HA 0.320 4.962 4.640 0.004 0.000 0.239 135 D C -1.750 174.554 176.300 0.005 0.000 1.142 135 D CA -1.815 52.189 54.000 0.006 0.000 0.847 135 D CB 1.353 42.157 40.800 0.006 0.000 1.082 135 D HN 0.135 nan 8.370 nan 0.000 0.480 136 P HA -0.093 nan 4.420 nan 0.000 0.224 136 P C 0.201 177.504 177.300 0.004 0.000 1.142 136 P CA 0.980 64.082 63.100 0.004 0.000 0.778 136 P CB 0.280 31.982 31.700 0.003 0.000 0.764 137 E N -0.895 119.307 120.200 0.004 0.000 2.465 137 E HA 0.353 4.706 4.350 0.004 0.000 0.195 137 E C 0.683 177.286 176.600 0.005 0.000 1.028 137 E CA -0.052 56.350 56.400 0.004 0.000 0.899 137 E CB 0.112 29.814 29.700 0.004 0.000 1.032 137 E HN 0.116 nan 8.360 nan 0.000 0.468 138 G N 0.244 109.048 108.800 0.006 0.000 2.587 138 G HA2 0.185 4.147 3.960 0.004 0.000 0.686 138 G HA3 0.185 4.147 3.960 0.004 0.000 0.686 138 G C 0.251 175.155 174.900 0.008 0.000 1.236 138 G CA -0.580 44.524 45.100 0.006 0.000 0.820 138 G HN 0.550 nan 8.290 nan 0.000 0.645 139 G N 0.005 108.810 108.800 0.009 0.000 2.697 139 G HA2 0.251 4.214 3.960 0.004 0.000 0.240 139 G HA3 0.251 4.214 3.960 0.004 0.000 0.240 139 G C -0.225 174.681 174.900 0.011 0.000 1.346 139 G CA 0.797 45.903 45.100 0.010 0.000 0.887 139 G HN 1.613 nan 8.290 nan 0.000 0.569 140 E N -0.309 119.898 120.200 0.013 0.000 2.288 140 E HA 0.635 4.987 4.350 0.004 0.000 0.268 140 E C -0.023 176.587 176.600 0.015 0.000 0.885 140 E CA -0.874 55.535 56.400 0.015 0.000 0.767 140 E CB 1.953 31.664 29.700 0.019 0.000 1.220 140 E HN 0.577 nan 8.360 nan 0.000 0.427 141 R N 0.712 121.222 120.500 0.015 0.000 2.664 141 R HA 0.703 5.046 4.340 0.004 0.000 0.286 141 R C -0.961 175.353 176.300 0.023 0.000 0.967 141 R CA -0.950 55.159 56.100 0.015 0.000 0.933 141 R CB 1.883 32.189 30.300 0.010 0.000 1.146 141 R HN 0.493 nan 8.270 nan 0.000 0.468 142 A N 2.163 125.001 122.820 0.030 0.000 2.292 142 A HA 0.474 4.796 4.320 0.004 0.000 0.319 142 A C -0.407 177.202 177.584 0.042 0.000 1.206 142 A CA -0.609 51.456 52.037 0.046 0.000 0.835 142 A CB 1.065 20.111 19.000 0.077 0.000 1.164 142 A HN 0.426 nan 8.150 nan 0.000 0.505 143 V N 4.452 124.389 119.914 0.039 0.000 2.311 143 V HA 0.268 4.390 4.120 0.004 0.000 0.275 143 V C -0.513 175.610 176.094 0.047 0.000 1.022 143 V CA -0.048 62.272 62.300 0.032 0.000 0.830 143 V CB 0.523 32.355 31.823 0.016 0.000 1.012 143 V HN 0.704 nan 8.190 nan 0.000 0.452 144 I N 4.194 124.810 120.570 0.076 0.000 2.315 144 I HA 0.371 4.544 4.170 0.004 0.000 0.291 144 I C 0.571 176.721 176.117 0.055 0.000 1.006 144 I CA 0.485 61.839 61.300 0.091 0.000 1.265 144 I CB 1.665 39.783 38.000 0.198 0.000 1.387 144 I HN 0.486 nan 8.210 nan 0.000 0.475 145 T N 7.523 122.086 114.554 0.015 0.000 2.770 145 T HA 0.570 4.922 4.350 0.004 0.000 0.283 145 T C -0.192 174.477 174.700 -0.052 0.000 0.988 145 T CA -0.488 61.604 62.100 -0.013 0.000 0.957 145 T CB 0.504 69.352 68.868 -0.034 0.000 0.930 145 T HN 0.244 nan 8.240 nan 0.000 0.443 146 L N 3.624 124.841 121.223 -0.009 0.000 2.287 146 L HA 0.547 4.890 4.340 0.004 0.000 0.287 146 L C -0.170 176.668 176.870 -0.054 0.000 1.022 146 L CA -0.778 54.068 54.840 0.010 0.000 0.814 146 L CB 1.083 43.290 42.059 0.247 0.000 1.217 146 L HN 0.523 nan 8.230 nan 0.000 0.420 147 D N 3.014 123.239 120.400 -0.291 0.000 2.440 147 D HA 0.525 5.168 4.640 0.004 0.000 0.252 147 D C -0.458 175.776 176.300 -0.111 0.000 1.180 147 D CA -0.128 53.771 54.000 -0.169 0.000 0.894 147 D CB 1.864 42.546 40.800 -0.197 0.000 1.111 147 D HN 0.613 nan 8.370 nan 0.000 0.544 148 G N 2.212 111.075 108.800 0.105 0.000 2.524 148 G HA2 0.421 4.384 3.960 0.004 0.000 0.310 148 G HA3 0.421 4.384 3.960 0.004 0.000 0.310 148 G C -0.735 174.212 174.900 0.078 0.000 1.279 148 G CA -0.835 44.395 45.100 0.216 0.000 0.974 148 G HN 0.350 nan 8.290 nan 0.000 0.484 149 K N 0.363 120.807 120.400 0.075 0.000 2.270 149 K HA 0.252 4.574 4.320 0.004 0.000 0.276 149 K C -0.810 175.797 176.600 0.012 0.000 1.023 149 K CA -0.575 55.738 56.287 0.043 0.000 0.955 149 K CB 0.503 33.026 32.500 0.038 0.000 0.975 149 K HN 0.492 nan 8.250 nan 0.000 0.471 150 Y N 6.008 126.229 120.300 -0.133 0.000 2.402 150 Y HA 0.246 4.798 4.550 0.003 0.000 0.333 150 Y C -0.911 174.958 175.900 -0.052 0.000 1.076 150 Y CA -0.622 57.366 58.100 -0.187 0.000 1.299 150 Y CB 0.294 38.618 38.460 -0.227 0.000 1.197 150 Y HN 0.387 nan 8.280 nan 0.000 0.517 151 L N 8.083 128.944 121.223 -0.603 0.000 2.319 151 L HA 0.683 5.025 4.340 0.004 0.000 0.281 151 L C -2.842 173.545 176.870 -0.806 0.000 1.005 151 L CA -2.300 52.188 54.840 -0.587 0.000 0.828 151 L CB 1.573 43.479 42.059 -0.254 0.000 1.227 151 L HN 0.397 nan 8.230 nan 0.000 0.415 152 P HA 0.152 nan 4.420 nan 0.000 0.279 152 P C -0.494 176.725 177.300 -0.136 0.000 1.239 152 P CA -0.009 62.821 63.100 -0.449 0.000 0.789 152 P CB 1.423 33.020 31.700 -0.171 0.000 0.933 153 T N 3.787 118.335 114.554 -0.010 0.000 2.733 153 T HA 0.289 4.641 4.350 0.004 0.000 0.294 153 T C 0.081 174.817 174.700 0.061 0.000 0.956 153 T CA -0.312 61.809 62.100 0.034 0.000 0.987 153 T CB 0.261 69.162 68.868 0.054 0.000 0.920 153 T HN 0.278 nan 8.240 nan 0.000 0.470 154 K N 3.336 123.780 120.400 0.074 0.000 2.267 154 K HA 0.588 4.911 4.320 0.004 0.000 0.246 154 K C -2.396 174.269 176.600 0.107 0.000 0.954 154 K CA -2.020 54.316 56.287 0.082 0.000 0.824 154 K CB 0.895 33.441 32.500 0.076 0.000 1.167 154 K HN 0.310 nan 8.250 nan 0.000 0.431 155 P HA 0.030 nan 4.420 nan 0.000 0.268 155 P C -1.026 176.323 177.300 0.082 0.000 1.208 155 P CA -0.048 63.041 63.100 -0.018 0.000 0.777 155 P CB 0.230 31.900 31.700 -0.051 0.000 0.875 156 F N 0.000 119.950 119.950 -0.000 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.002 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574