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 2i6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYWVRRKTIG GSGLPYTENE ILEWRKEGVK RVLVLPEDWE IEESWGDKDY DATA SEQUENCE YLSILKKNGL QPLHIPIPDG GVPSDSQFLT IMKWLLSEKE GNLVHCVGGI DATA SEQUENCE GRTGTILASY LILTEGLEVE SAIDEVRLVR PGAVQTYEQE MFLLRVEGMR DATA SEQUENCE KSWLKNIYSN S 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 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 Y N 0.542 120.646 120.300 -0.325 0.000 2.553 2 Y HA 0.828 5.385 4.550 0.011 0.000 0.347 2 Y C -2.118 173.573 175.900 -0.349 0.000 1.019 2 Y CA -1.184 56.764 58.100 -0.253 0.000 1.032 2 Y CB 0.939 39.338 38.460 -0.101 0.000 1.284 2 Y HN 0.666 nan 8.280 nan 0.000 0.466 3 W N 2.085 123.443 121.300 0.097 0.000 2.469 3 W HA 0.620 5.285 4.660 0.009 0.000 0.320 3 W C 0.108 176.689 176.519 0.103 0.000 1.086 3 W CA -0.725 56.631 57.345 0.017 0.000 1.211 3 W CB 2.107 31.567 29.460 0.000 0.000 1.298 3 W HN 0.485 nan 8.180 nan 0.000 0.525 4 V N 2.356 122.471 119.914 0.336 0.000 2.922 4 V HA 0.175 4.302 4.120 0.011 0.000 0.242 4 V C 0.569 176.783 176.094 0.200 0.000 1.094 4 V CA 0.783 63.230 62.300 0.245 0.000 1.106 4 V CB -0.242 31.698 31.823 0.195 0.000 0.799 4 V HN 0.292 nan 8.190 nan 0.000 0.474 5 R N 0.954 121.578 120.500 0.207 0.000 2.468 5 R HA 0.410 4.756 4.340 0.011 0.000 0.302 5 R C -0.492 175.820 176.300 0.020 0.000 1.041 5 R CA -0.881 55.286 56.100 0.112 0.000 0.899 5 R CB 0.979 31.346 30.300 0.112 0.000 1.167 5 R HN 0.090 nan 8.270 nan 0.000 0.483 6 R N 3.207 123.657 120.500 -0.083 0.000 3.563 6 R HA -0.186 4.160 4.340 0.011 0.000 0.297 6 R C 0.305 176.202 176.300 -0.672 0.000 0.645 6 R CA 0.886 56.765 56.100 -0.369 0.000 1.048 6 R CB -0.163 29.993 30.300 -0.240 0.000 0.914 6 R HN 0.489 nan 8.270 nan 0.000 0.358 7 K N -0.260 119.197 120.400 -1.570 0.000 3.547 7 K HA -0.246 4.080 4.320 0.011 0.000 0.309 7 K C 0.954 177.132 176.600 -0.704 0.000 1.324 7 K CA 2.126 57.450 56.287 -1.605 0.000 0.988 7 K CB -2.046 29.974 32.500 -0.799 0.000 1.261 7 K HN 0.780 nan 8.250 nan 0.000 0.444 8 T N -2.019 112.339 114.554 -0.327 0.000 3.004 8 T HA 0.433 4.790 4.350 0.011 0.000 0.243 8 T C 1.111 175.857 174.700 0.076 0.000 1.020 8 T CA 0.516 62.577 62.100 -0.065 0.000 1.145 8 T CB 0.564 69.417 68.868 -0.024 0.000 0.876 8 T HN 0.286 nan 8.240 nan 0.000 0.449 9 I N 0.282 120.964 120.570 0.187 0.000 2.722 9 I HA 0.628 4.804 4.170 0.011 0.000 0.292 9 I C -0.970 175.245 176.117 0.163 0.000 1.267 9 I CA -0.660 60.684 61.300 0.074 0.000 1.036 9 I CB 1.881 39.681 38.000 -0.334 0.000 1.281 9 I HN 0.486 nan 8.210 nan 0.000 0.423 10 G N 3.550 112.249 108.800 -0.168 0.000 2.663 10 G HA2 0.761 4.728 3.960 0.011 0.000 0.299 10 G HA3 0.761 4.728 3.960 0.011 0.000 0.299 10 G C -1.449 173.034 174.900 -0.696 0.000 1.372 10 G CA -0.255 44.566 45.100 -0.464 0.000 0.781 10 G HN 0.896 nan 8.290 nan 0.000 0.491 11 G N -1.404 106.692 108.800 -1.174 0.000 2.766 11 G HA2 0.971 4.938 3.960 0.011 0.000 0.288 11 G HA3 0.971 4.938 3.960 0.011 0.000 0.288 11 G C -0.467 173.786 174.900 -1.079 0.000 1.408 11 G CA 0.502 44.998 45.100 -1.007 0.000 0.852 11 G HN 1.999 nan 8.290 nan 0.000 0.487 12 S N -2.221 113.205 115.700 -0.457 0.000 2.660 12 S HA 0.763 5.239 4.470 0.011 0.000 0.264 12 S C 0.054 174.674 174.600 0.034 0.000 1.131 12 S CA -0.000 58.112 58.200 -0.147 0.000 0.846 12 S CB 0.836 63.927 63.200 -0.181 0.000 1.151 12 S HN 1.843 nan 8.310 nan 0.000 0.486 13 G N -0.465 108.379 108.800 0.073 0.000 2.583 13 G HA2 0.602 4.569 3.960 0.011 0.000 0.280 13 G HA3 0.602 4.569 3.960 0.011 0.000 0.280 13 G C -0.867 174.047 174.900 0.025 0.000 1.376 13 G CA -0.886 44.252 45.100 0.064 0.000 1.043 13 G HN 0.965 nan 8.290 nan 0.000 0.538 14 L N 2.301 123.497 121.223 -0.045 0.000 2.360 14 L HA 0.363 4.710 4.340 0.011 0.000 0.276 14 L C -1.648 175.065 176.870 -0.263 0.000 1.121 14 L CA -1.539 53.209 54.840 -0.154 0.000 0.845 14 L CB 0.554 42.568 42.059 -0.074 0.000 1.143 14 L HN 0.227 nan 8.230 nan 0.000 0.452 15 P HA 0.070 nan 4.420 nan 0.000 0.275 15 P C -0.666 176.654 177.300 0.033 0.000 1.228 15 P CA -0.015 62.938 63.100 -0.246 0.000 0.786 15 P CB 0.678 32.099 31.700 -0.465 0.000 0.927 16 Y N -0.070 120.232 120.300 0.003 0.000 2.476 16 Y HA 0.090 4.644 4.550 0.006 0.000 0.283 16 Y C 1.754 177.508 175.900 -0.243 0.000 1.109 16 Y CA 0.560 58.577 58.100 -0.137 0.000 1.246 16 Y CB -0.326 38.048 38.460 -0.144 0.000 1.068 16 Y HN 0.381 nan 8.280 nan 0.000 0.552 17 T N -3.880 110.737 114.554 0.106 0.000 2.865 17 T HA 0.290 4.646 4.350 0.011 0.000 0.294 17 T C 0.679 175.506 174.700 0.212 0.000 1.119 17 T CA -0.736 61.406 62.100 0.069 0.000 1.007 17 T CB 2.379 71.250 68.868 0.005 0.000 1.225 17 T HN 0.080 nan 8.240 nan 0.000 0.515 18 E N 0.070 120.404 120.200 0.223 0.000 2.208 18 E HA -0.115 4.242 4.350 0.011 0.000 0.193 18 E C 1.630 178.214 176.600 -0.027 0.000 0.988 18 E CA 0.742 57.212 56.400 0.118 0.000 0.828 18 E CB -0.036 29.738 29.700 0.123 0.000 0.763 18 E HN 0.541 nan 8.360 nan 0.000 0.478 19 N N 0.794 119.482 118.700 -0.021 0.000 2.166 19 N HA -0.164 4.582 4.740 0.011 0.000 0.186 19 N C 1.439 176.881 175.510 -0.113 0.000 1.019 19 N CA 1.141 54.163 53.050 -0.048 0.000 0.856 19 N CB -0.056 38.416 38.487 -0.025 0.000 0.993 19 N HN 0.338 nan 8.380 nan 0.000 0.426 20 E N 0.696 120.794 120.200 -0.170 0.000 2.150 20 E HA -0.039 4.318 4.350 0.011 0.000 0.193 20 E C 2.011 178.233 176.600 -0.629 0.000 0.985 20 E CA 0.458 56.667 56.400 -0.317 0.000 0.814 20 E CB 0.019 29.524 29.700 -0.324 0.000 0.752 20 E HN 0.348 nan 8.360 nan 0.000 0.466 21 I N 0.843 121.035 120.570 -0.630 0.000 2.315 21 I HA -0.262 3.914 4.170 0.011 0.000 0.248 21 I C 2.169 178.137 176.117 -0.247 0.000 1.117 21 I CA 0.914 61.783 61.300 -0.718 0.000 1.404 21 I CB -0.082 37.635 38.000 -0.471 0.000 1.071 21 I HN 0.123 nan 8.210 nan 0.000 0.419 22 L N 0.213 121.347 121.223 -0.149 0.000 2.141 22 L HA -0.177 4.169 4.340 0.011 0.000 0.209 22 L C 2.411 179.287 176.870 0.010 0.000 1.094 22 L CA 1.242 56.059 54.840 -0.037 0.000 0.763 22 L CB -0.515 41.526 42.059 -0.029 0.000 0.908 22 L HN 0.244 nan 8.230 nan 0.000 0.437 23 E N -0.656 119.527 120.200 -0.027 0.000 2.110 23 E HA -0.234 4.123 4.350 0.011 0.000 0.193 23 E C 2.043 178.749 176.600 0.176 0.000 0.988 23 E CA 1.212 57.639 56.400 0.046 0.000 0.804 23 E CB -0.144 29.562 29.700 0.010 0.000 0.745 23 E HN 0.471 nan 8.360 nan 0.000 0.458 24 W N 1.290 122.572 121.300 -0.030 0.000 2.333 24 W HA -0.116 4.560 4.660 0.026 0.000 0.316 24 W C 2.443 178.963 176.519 0.002 0.000 1.215 24 W CA 0.666 57.982 57.345 -0.048 0.000 1.278 24 W CB -1.084 28.327 29.460 -0.082 0.000 1.154 24 W HN 0.065 nan 8.180 nan 0.000 0.486 25 R N 0.725 121.380 120.500 0.258 0.000 2.096 25 R HA -0.212 4.135 4.340 0.011 0.000 0.240 25 R C 2.331 178.712 176.300 0.135 0.000 1.139 25 R CA 2.266 58.461 56.100 0.158 0.000 0.952 25 R CB -0.535 29.825 30.300 0.100 0.000 0.854 25 R HN 0.010 nan 8.270 nan 0.000 0.436 26 K N 0.047 120.520 120.400 0.122 0.000 2.097 26 K HA -0.161 4.166 4.320 0.011 0.000 0.206 26 K C 1.682 178.364 176.600 0.136 0.000 1.049 26 K CA 1.346 57.695 56.287 0.104 0.000 0.933 26 K CB 0.075 32.626 32.500 0.085 0.000 0.717 26 K HN 0.110 nan 8.250 nan 0.000 0.442 27 E N -0.607 119.706 120.200 0.188 0.000 2.409 27 E HA -0.082 4.275 4.350 0.011 0.000 0.198 27 E C 0.895 177.708 176.600 0.354 0.000 1.024 27 E CA 1.018 57.579 56.400 0.268 0.000 0.861 27 E CB 0.426 30.292 29.700 0.275 0.000 0.788 27 E HN 0.628 nan 8.360 nan 0.000 0.521 28 G N 0.028 108.987 108.800 0.265 0.000 2.175 28 G HA2 -0.220 3.746 3.960 0.011 0.000 0.182 28 G HA3 -0.220 3.746 3.960 0.011 0.000 0.182 28 G C 0.285 175.349 174.900 0.275 0.000 1.003 28 G CA 0.162 45.401 45.100 0.231 0.000 0.666 28 G HN 0.120 nan 8.290 nan 0.000 0.506 29 V N 0.660 120.721 119.914 0.245 0.000 2.655 29 V HA 0.383 4.510 4.120 0.011 0.000 0.300 29 V C 1.287 177.440 176.094 0.098 0.000 1.044 29 V CA 1.305 63.685 62.300 0.134 0.000 1.095 29 V CB 1.483 33.304 31.823 -0.003 0.000 0.952 29 V HN 0.420 nan 8.190 nan 0.000 0.485 30 K N 3.127 123.564 120.400 0.062 0.000 2.511 30 K HA 0.334 4.661 4.320 0.011 0.000 0.206 30 K C 0.183 176.800 176.600 0.029 0.000 1.333 30 K CA -0.129 56.180 56.287 0.036 0.000 0.957 30 K CB 0.795 33.300 32.500 0.009 0.000 1.172 30 K HN 0.574 nan 8.250 nan 0.000 0.547 31 R N 0.775 121.293 120.500 0.029 0.000 2.744 31 R HA 0.537 4.884 4.340 0.011 0.000 0.279 31 R C -1.282 175.107 176.300 0.149 0.000 0.977 31 R CA -0.828 55.340 56.100 0.112 0.000 0.906 31 R CB 2.679 32.980 30.300 0.002 0.000 1.197 31 R HN -0.223 nan 8.270 nan 0.000 0.463 32 V N 2.967 123.024 119.914 0.239 0.000 2.483 32 V HA 0.293 4.420 4.120 0.011 0.000 0.297 32 V C -1.052 175.072 176.094 0.049 0.000 1.027 32 V CA -0.860 61.497 62.300 0.096 0.000 0.855 32 V CB 1.770 33.629 31.823 0.059 0.000 0.995 32 V HN 0.503 nan 8.190 nan 0.000 0.424 33 L N 7.179 128.392 121.223 -0.017 0.000 2.255 33 L HA 0.568 4.915 4.340 0.011 0.000 0.289 33 L C -0.278 176.437 176.870 -0.257 0.000 1.046 33 L CA 0.159 54.885 54.840 -0.191 0.000 0.816 33 L CB 1.320 43.310 42.059 -0.114 0.000 1.197 33 L HN 0.464 nan 8.230 nan 0.000 0.427 34 V N 7.385 127.143 119.914 -0.260 0.000 2.368 34 V HA 0.193 4.320 4.120 0.011 0.000 0.266 34 V C 1.095 177.079 176.094 -0.183 0.000 1.045 34 V CA -0.241 61.859 62.300 -0.334 0.000 0.899 34 V CB 0.960 32.718 31.823 -0.107 0.000 1.006 34 V HN 0.805 nan 8.190 nan 0.000 0.470 35 L N 5.288 126.321 121.223 -0.317 0.000 2.463 35 L HA 0.204 4.550 4.340 0.011 0.000 0.219 35 L C -1.400 175.407 176.870 -0.106 0.000 1.088 35 L CA -0.208 54.529 54.840 -0.173 0.000 0.849 35 L CB -0.411 41.539 42.059 -0.181 0.000 1.012 35 L HN 0.489 nan 8.230 nan 0.000 0.468 36 P HA 0.026 nan 4.420 nan 0.000 0.272 36 P C -0.505 176.772 177.300 -0.038 0.000 1.240 36 P CA 0.056 63.082 63.100 -0.124 0.000 0.791 36 P CB 0.813 32.417 31.700 -0.160 0.000 0.978 37 E N 0.269 120.364 120.200 -0.174 0.000 2.369 37 E HA 0.009 4.365 4.350 0.011 0.000 0.255 37 E C 0.922 177.464 176.600 -0.096 0.000 1.172 37 E CA -0.521 55.827 56.400 -0.087 0.000 0.932 37 E CB 0.235 29.877 29.700 -0.097 0.000 1.040 37 E HN 0.387 nan 8.360 nan 0.000 0.454 38 D N 1.246 121.695 120.400 0.082 0.000 2.106 38 D HA -0.210 4.437 4.640 0.011 0.000 0.191 38 D C 1.811 178.159 176.300 0.081 0.000 0.997 38 D CA 1.327 55.390 54.000 0.106 0.000 0.834 38 D CB -0.352 40.553 40.800 0.176 0.000 0.956 38 D HN 0.668 nan 8.370 nan 0.000 0.448 39 W N 1.733 123.074 121.300 0.067 0.000 2.350 39 W HA -0.118 4.549 4.660 0.012 0.000 0.289 39 W C 1.416 177.966 176.519 0.052 0.000 1.215 39 W CA 0.792 58.169 57.345 0.053 0.000 1.236 39 W CB -0.847 28.637 29.460 0.040 0.000 1.130 39 W HN 0.060 nan 8.180 nan 0.000 0.541 40 E N 1.065 120.802 120.200 -0.772 0.000 2.047 40 E HA -0.152 4.204 4.350 0.011 0.000 0.191 40 E C 2.323 178.776 176.600 -0.244 0.000 0.987 40 E CA 1.737 57.697 56.400 -0.733 0.000 0.799 40 E CB -0.354 28.793 29.700 -0.922 0.000 0.752 40 E HN 0.278 nan 8.360 nan 0.000 0.449 41 I N 1.307 121.765 120.570 -0.187 0.000 2.226 41 I HA -0.252 3.925 4.170 0.011 0.000 0.245 41 I C 2.119 178.267 176.117 0.053 0.000 1.100 41 I CA 1.235 62.472 61.300 -0.105 0.000 1.374 41 I CB -0.240 37.676 38.000 -0.140 0.000 1.057 41 I HN 0.069 nan 8.210 nan 0.000 0.413 42 E N 0.639 120.889 120.200 0.084 0.000 2.265 42 E HA -0.221 4.136 4.350 0.011 0.000 0.196 42 E C 1.908 178.576 176.600 0.114 0.000 0.996 42 E CA 0.770 57.255 56.400 0.142 0.000 0.832 42 E CB -0.025 29.770 29.700 0.158 0.000 0.756 42 E HN 0.497 nan 8.360 nan 0.000 0.491 43 E N -0.287 119.971 120.200 0.097 0.000 2.268 43 E HA -0.090 4.267 4.350 0.011 0.000 0.195 43 E C 1.506 178.106 176.600 0.000 0.000 0.995 43 E CA 0.773 57.218 56.400 0.075 0.000 0.836 43 E CB 0.195 29.957 29.700 0.104 0.000 0.763 43 E HN 0.038 nan 8.360 nan 0.000 0.491 44 S N -1.292 114.400 115.700 -0.013 0.000 2.524 44 S HA 0.058 4.535 4.470 0.011 0.000 0.222 44 S C 0.509 174.791 174.600 -0.531 0.000 1.040 44 S CA -0.286 57.787 58.200 -0.211 0.000 0.915 44 S CB 0.260 63.412 63.200 -0.081 0.000 0.831 44 S HN 0.320 nan 8.310 nan 0.000 0.492 45 W N 1.224 122.522 121.300 -0.003 0.000 2.702 45 W HA 0.442 5.099 4.660 -0.005 0.000 0.369 45 W C 1.598 178.217 176.519 0.167 0.000 0.987 45 W CA -0.033 57.365 57.345 0.089 0.000 1.702 45 W CB -0.034 29.459 29.460 0.054 0.000 1.138 45 W HN 0.352 nan 8.180 nan 0.000 0.552 46 G N 1.039 109.964 108.800 0.209 0.000 2.746 46 G HA2 -0.408 3.559 3.960 0.011 0.000 0.236 46 G HA3 -0.408 3.559 3.960 0.011 0.000 0.236 46 G C -0.064 174.948 174.900 0.186 0.000 1.172 46 G CA 1.236 46.433 45.100 0.162 0.000 0.736 46 G HN 0.329 nan 8.290 nan 0.000 0.519 47 D N -1.600 118.967 120.400 0.279 0.000 2.964 47 D HA 0.542 5.189 4.640 0.011 0.000 0.234 47 D C 1.053 177.511 176.300 0.262 0.000 1.223 47 D CA -0.257 53.884 54.000 0.236 0.000 0.889 47 D CB 1.083 42.008 40.800 0.209 0.000 1.609 47 D HN -0.004 nan 8.370 nan 0.000 0.523 48 K N 2.621 123.125 120.400 0.173 0.000 2.032 48 K HA -0.171 4.155 4.320 0.011 0.000 0.209 48 K C 0.470 177.133 176.600 0.106 0.000 1.048 48 K CA 1.649 58.005 56.287 0.116 0.000 0.927 48 K CB -0.085 32.457 32.500 0.070 0.000 0.712 48 K HN 0.555 nan 8.250 nan 0.000 0.441 49 D N -0.278 120.190 120.400 0.113 0.000 2.123 49 D HA -0.185 4.462 4.640 0.011 0.000 0.196 49 D C 1.793 178.163 176.300 0.115 0.000 0.992 49 D CA 1.035 55.087 54.000 0.087 0.000 0.833 49 D CB -0.501 40.356 40.800 0.094 0.000 0.954 49 D HN 0.382 nan 8.370 nan 0.000 0.455 50 Y N -0.220 120.119 120.300 0.065 0.000 2.181 50 Y HA -0.360 4.193 4.550 0.005 0.000 0.288 50 Y C 2.418 178.350 175.900 0.053 0.000 1.146 50 Y CA 1.274 59.424 58.100 0.083 0.000 1.164 50 Y CB -0.135 38.418 38.460 0.154 0.000 0.982 50 Y HN -0.040 nan 8.280 nan 0.000 0.515 51 Y N 0.659 120.846 120.300 -0.188 0.000 2.145 51 Y HA -0.264 4.290 4.550 0.007 0.000 0.286 51 Y C 1.998 177.609 175.900 -0.480 0.000 1.145 51 Y CA 1.729 59.500 58.100 -0.548 0.000 1.148 51 Y CB -0.746 37.420 38.460 -0.490 0.000 0.981 51 Y HN 0.133 nan 8.280 nan 0.000 0.507 52 L N -0.107 120.870 121.223 -0.411 0.000 2.042 52 L HA -0.241 4.106 4.340 0.011 0.000 0.210 52 L C 2.733 179.396 176.870 -0.345 0.000 1.076 52 L CA 1.823 56.409 54.840 -0.423 0.000 0.749 52 L CB -0.971 40.962 42.059 -0.211 0.000 0.893 52 L HN 0.400 nan 8.230 nan 0.000 0.432 53 S N -0.333 115.223 115.700 -0.241 0.000 2.423 53 S HA -0.111 4.365 4.470 0.011 0.000 0.231 53 S C 1.955 176.407 174.600 -0.247 0.000 1.014 53 S CA 0.527 58.625 58.200 -0.170 0.000 0.965 53 S CB -0.336 62.834 63.200 -0.049 0.000 0.785 53 S HN 0.229 nan 8.310 nan 0.000 0.495 54 I N 1.911 122.229 120.570 -0.420 0.000 2.252 54 I HA -0.068 4.108 4.170 0.011 0.000 0.245 54 I C 2.474 178.354 176.117 -0.395 0.000 1.102 54 I CA 1.033 62.067 61.300 -0.443 0.000 1.385 54 I CB -1.226 36.371 38.000 -0.671 0.000 1.064 54 I HN 0.356 nan 8.210 nan 0.000 0.414 55 L N 0.286 121.199 121.223 -0.517 0.000 2.017 55 L HA -0.231 4.115 4.340 0.011 0.000 0.208 55 L C 2.617 179.365 176.870 -0.204 0.000 1.073 55 L CA 1.420 56.033 54.840 -0.378 0.000 0.745 55 L CB -0.605 41.180 42.059 -0.457 0.000 0.894 55 L HN 0.207 nan 8.230 nan 0.000 0.432 56 K N 0.528 120.813 120.400 -0.192 0.000 2.097 56 K HA -0.238 4.089 4.320 0.011 0.000 0.206 56 K C 2.185 178.738 176.600 -0.078 0.000 1.049 56 K CA 1.380 57.605 56.287 -0.103 0.000 0.933 56 K CB 0.027 32.473 32.500 -0.090 0.000 0.717 56 K HN 0.106 nan 8.250 nan 0.000 0.442 57 K N 0.467 120.808 120.400 -0.098 0.000 2.365 57 K HA -0.074 4.252 4.320 0.011 0.000 0.199 57 K C 0.498 177.066 176.600 -0.054 0.000 1.045 57 K CA 1.175 57.424 56.287 -0.064 0.000 0.962 57 K CB 0.065 32.527 32.500 -0.064 0.000 0.759 57 K HN 0.198 nan 8.250 nan 0.000 0.469 58 N N -0.473 118.183 118.700 -0.073 0.000 2.276 58 N HA 0.084 4.831 4.740 0.011 0.000 0.212 58 N C -0.008 175.490 175.510 -0.020 0.000 1.127 58 N CA 0.256 53.277 53.050 -0.048 0.000 0.834 58 N CB 1.008 39.453 38.487 -0.070 0.000 1.014 58 N HN 0.338 nan 8.380 nan 0.000 0.491 59 G N 0.851 109.640 108.800 -0.019 0.000 2.143 59 G HA2 -0.266 3.701 3.960 0.011 0.000 0.249 59 G HA3 -0.266 3.701 3.960 0.011 0.000 0.249 59 G C -0.159 174.748 174.900 0.011 0.000 0.981 59 G CA -0.129 44.971 45.100 -0.001 0.000 0.665 59 G HN 0.218 nan 8.290 nan 0.000 0.528 60 L N 0.407 121.633 121.223 0.005 0.000 2.287 60 L HA 0.528 4.875 4.340 0.011 0.000 0.287 60 L C 0.200 177.091 176.870 0.035 0.000 1.022 60 L CA -0.994 53.865 54.840 0.031 0.000 0.814 60 L CB 1.625 43.712 42.059 0.047 0.000 1.217 60 L HN 0.052 nan 8.230 nan 0.000 0.420 61 Q N 5.518 125.374 119.800 0.092 0.000 2.296 61 Q HA 0.273 4.620 4.340 0.011 0.000 0.263 61 Q C -2.298 173.852 176.000 0.250 0.000 1.026 61 Q CA -1.100 54.804 55.803 0.167 0.000 0.912 61 Q CB 0.641 29.512 28.738 0.221 0.000 1.198 61 Q HN 0.290 nan 8.270 nan 0.000 0.407 62 P HA 0.405 nan 4.420 nan 0.000 0.292 62 P C -1.548 175.573 177.300 -0.298 0.000 1.300 62 P CA -0.831 62.225 63.100 -0.073 0.000 0.900 62 P CB 1.567 33.174 31.700 -0.155 0.000 1.139 63 L N 2.468 123.351 121.223 -0.566 0.000 2.439 63 L HA 0.496 4.843 4.340 0.011 0.000 0.270 63 L C -1.264 175.365 176.870 -0.402 0.000 0.972 63 L CA -0.597 53.790 54.840 -0.754 0.000 0.836 63 L CB 1.416 42.447 42.059 -1.714 0.000 1.255 63 L HN 0.417 nan 8.230 nan 0.000 0.404 64 H N 6.467 125.331 119.070 -0.343 0.000 2.556 64 H HA 0.604 5.168 4.556 0.013 0.000 0.310 64 H C -1.203 173.997 175.328 -0.213 0.000 1.057 64 H CA -0.806 55.101 56.048 -0.235 0.000 1.264 64 H CB 0.689 30.366 29.762 -0.142 0.000 1.404 64 H HN 0.470 nan 8.280 nan 0.000 0.462 65 I N 8.492 128.903 120.570 -0.264 0.000 2.537 65 I HA 0.226 4.403 4.170 0.011 0.000 0.276 65 I C -2.590 173.345 176.117 -0.303 0.000 1.063 65 I CA -2.360 58.752 61.300 -0.312 0.000 1.144 65 I CB 1.039 38.908 38.000 -0.218 0.000 1.252 65 I HN 0.474 nan 8.210 nan 0.000 0.480 66 P HA 0.247 nan 4.420 nan 0.000 0.266 66 P C -0.371 176.840 177.300 -0.150 0.000 1.215 66 P CA 0.408 63.349 63.100 -0.265 0.000 0.763 66 P CB 0.584 32.111 31.700 -0.289 0.000 0.806 67 I N 5.959 126.464 120.570 -0.108 0.000 2.447 67 I HA 0.303 4.480 4.170 0.011 0.000 0.287 67 I C -2.335 173.747 176.117 -0.058 0.000 1.023 67 I CA -3.016 58.228 61.300 -0.093 0.000 1.083 67 I CB 2.463 40.394 38.000 -0.116 0.000 1.245 67 I HN 0.072 nan 8.210 nan 0.000 0.434 68 P HA -0.022 nan 4.420 nan 0.000 0.266 68 P C -0.665 176.641 177.300 0.010 0.000 1.195 68 P CA -0.075 63.041 63.100 0.027 0.000 0.768 68 P CB 0.420 32.144 31.700 0.040 0.000 0.838 69 D N 1.983 122.409 120.400 0.043 0.000 2.488 69 D HA 0.193 4.839 4.640 0.011 0.000 0.238 69 D C 1.533 177.846 176.300 0.022 0.000 1.138 69 D CA 2.031 56.047 54.000 0.027 0.000 0.873 69 D CB -0.153 40.690 40.800 0.072 0.000 1.183 69 D HN 0.632 nan 8.370 nan 0.000 0.458 70 G N 1.953 110.751 108.800 -0.003 0.000 2.225 70 G HA2 -0.184 3.783 3.960 0.011 0.000 0.254 70 G HA3 -0.184 3.783 3.960 0.011 0.000 0.254 70 G C 0.730 175.614 174.900 -0.026 0.000 0.988 70 G CA 0.436 45.530 45.100 -0.011 0.000 0.625 70 G HN 0.906 nan 8.290 nan 0.000 0.527 71 G N -1.003 107.774 108.800 -0.039 0.000 2.532 71 G HA2 0.813 4.779 3.960 0.011 0.000 0.291 71 G HA3 0.813 4.779 3.960 0.011 0.000 0.291 71 G C 0.079 174.893 174.900 -0.142 0.000 1.349 71 G CA 0.537 45.595 45.100 -0.070 0.000 1.038 71 G HN 1.605 nan 8.290 nan 0.000 0.518 72 V N -2.980 116.801 119.914 -0.221 0.000 3.102 72 V HA 0.797 4.924 4.120 0.011 0.000 0.312 72 V C -2.517 173.328 176.094 -0.415 0.000 1.135 72 V CA -2.245 59.785 62.300 -0.450 0.000 1.022 72 V CB 1.918 33.307 31.823 -0.724 0.000 1.056 72 V HN 0.699 nan 8.190 nan 0.000 0.436 73 P HA 0.240 nan 4.420 nan 0.000 0.272 73 P C 0.070 177.252 177.300 -0.197 0.000 1.230 73 P CA 0.165 63.109 63.100 -0.260 0.000 0.788 73 P CB 1.057 32.666 31.700 -0.150 0.000 0.949 74 S N 0.612 116.283 115.700 -0.048 0.000 2.617 74 S HA 0.083 4.560 4.470 0.011 0.000 0.259 74 S C 0.902 175.600 174.600 0.165 0.000 1.301 74 S CA -0.251 57.975 58.200 0.044 0.000 0.984 74 S CB 0.085 63.314 63.200 0.048 0.000 0.954 74 S HN 0.359 nan 8.310 nan 0.000 0.572 75 D N 1.150 121.715 120.400 0.274 0.000 2.117 75 D HA -0.085 4.561 4.640 0.011 0.000 0.197 75 D C 2.394 178.945 176.300 0.418 0.000 0.987 75 D CA 1.917 56.220 54.000 0.506 0.000 0.829 75 D CB -0.774 40.339 40.800 0.523 0.000 0.961 75 D HN 0.698 nan 8.370 nan 0.000 0.460 76 S N 0.481 116.330 115.700 0.248 0.000 2.368 76 S HA -0.206 4.270 4.470 0.011 0.000 0.225 76 S C 1.935 176.612 174.600 0.128 0.000 1.030 76 S CA 0.865 59.170 58.200 0.176 0.000 0.999 76 S CB -0.559 62.704 63.200 0.105 0.000 0.844 76 S HN 0.292 nan 8.310 nan 0.000 0.459 77 Q N -0.083 119.776 119.800 0.098 0.000 2.096 77 Q HA -0.079 4.268 4.340 0.011 0.000 0.204 77 Q C 1.969 178.013 176.000 0.074 0.000 0.982 77 Q CA 1.568 57.396 55.803 0.042 0.000 0.850 77 Q CB -0.393 28.346 28.738 0.001 0.000 0.901 77 Q HN 0.615 nan 8.270 nan 0.000 0.422 78 F N 1.186 121.110 119.950 -0.044 0.000 2.126 78 F HA -0.224 4.310 4.527 0.011 0.000 0.299 78 F C 1.908 177.642 175.800 -0.110 0.000 1.096 78 F CA 0.946 58.876 58.000 -0.116 0.000 1.255 78 F CB -0.331 38.532 39.000 -0.228 0.000 0.997 78 F HN 0.026 nan 8.300 nan 0.000 0.479 79 L N -0.003 121.197 121.223 -0.039 0.000 2.017 79 L HA -0.206 4.141 4.340 0.011 0.000 0.208 79 L C 2.417 179.227 176.870 -0.100 0.000 1.073 79 L CA 2.439 57.245 54.840 -0.056 0.000 0.745 79 L CB -1.242 40.914 42.059 0.162 0.000 0.894 79 L HN 0.167 nan 8.230 nan 0.000 0.432 80 T N -0.442 114.088 114.554 -0.041 0.000 2.674 80 T HA -0.171 4.185 4.350 0.011 0.000 0.265 80 T C 1.982 176.662 174.700 -0.033 0.000 1.039 80 T CA 1.864 63.947 62.100 -0.029 0.000 1.150 80 T CB -0.338 68.511 68.868 -0.032 0.000 0.864 80 T HN 0.246 nan 8.240 nan 0.000 0.427 81 I N 0.796 121.319 120.570 -0.078 0.000 2.151 81 I HA -0.217 3.960 4.170 0.011 0.000 0.243 81 I C 2.536 178.636 176.117 -0.027 0.000 1.080 81 I CA 1.188 62.456 61.300 -0.052 0.000 1.339 81 I CB -0.291 37.679 38.000 -0.051 0.000 1.039 81 I HN 0.219 nan 8.210 nan 0.000 0.409 82 M N -0.021 119.430 119.600 -0.249 0.000 2.200 82 M HA -0.178 4.309 4.480 0.011 0.000 0.265 82 M C 2.270 178.487 176.300 -0.139 0.000 1.066 82 M CA 1.523 56.663 55.300 -0.265 0.000 1.127 82 M CB -1.046 31.194 32.600 -0.601 0.000 1.379 82 M HN 0.191 nan 8.290 nan 0.000 0.420 83 K N -0.332 119.998 120.400 -0.116 0.000 2.097 83 K HA -0.207 4.119 4.320 0.011 0.000 0.205 83 K C 2.166 178.771 176.600 0.008 0.000 1.050 83 K CA 1.192 57.421 56.287 -0.097 0.000 0.938 83 K CB -0.240 32.222 32.500 -0.064 0.000 0.718 83 K HN 0.482 nan 8.250 nan 0.000 0.442 84 W N 1.658 122.895 121.300 -0.104 0.000 2.379 84 W HA -0.196 4.469 4.660 0.008 0.000 0.307 84 W C 1.336 177.825 176.519 -0.050 0.000 1.200 84 W CA 1.018 58.320 57.345 -0.071 0.000 1.297 84 W CB -0.479 28.938 29.460 -0.071 0.000 1.140 84 W HN 0.056 nan 8.180 nan 0.000 0.507 85 L N 0.762 122.045 121.223 0.100 0.000 2.131 85 L HA -0.244 4.102 4.340 0.011 0.000 0.210 85 L C 2.349 179.225 176.870 0.010 0.000 1.092 85 L CA 0.765 55.607 54.840 0.003 0.000 0.759 85 L CB -0.819 41.342 42.059 0.170 0.000 0.903 85 L HN -0.030 nan 8.230 nan 0.000 0.435 86 L N -0.862 120.371 121.223 0.018 0.000 2.492 86 L HA -0.032 4.315 4.340 0.011 0.000 0.223 86 L C 2.664 179.506 176.870 -0.046 0.000 1.132 86 L CA 1.270 56.120 54.840 0.016 0.000 0.850 86 L CB -0.712 41.321 42.059 -0.043 0.000 0.966 86 L HN 0.261 nan 8.230 nan 0.000 0.454 87 S N -1.205 114.418 115.700 -0.129 0.000 2.387 87 S HA 0.005 4.481 4.470 0.011 0.000 0.226 87 S C 0.700 175.205 174.600 -0.157 0.000 1.026 87 S CA 0.539 58.656 58.200 -0.139 0.000 0.972 87 S CB -0.007 63.085 63.200 -0.181 0.000 0.814 87 S HN 0.340 nan 8.310 nan 0.000 0.477 88 E N 0.595 120.655 120.200 -0.232 0.000 2.244 88 E HA 0.340 4.696 4.350 0.011 0.000 0.260 88 E C -0.364 176.147 176.600 -0.149 0.000 0.884 88 E CA -0.334 55.947 56.400 -0.200 0.000 0.777 88 E CB 1.948 31.476 29.700 -0.287 0.000 1.197 88 E HN 0.289 nan 8.360 nan 0.000 0.416 89 K N 1.821 122.176 120.400 -0.074 0.000 2.116 89 K HA -0.031 4.295 4.320 0.011 0.000 0.203 89 K C 0.104 176.676 176.600 -0.045 0.000 1.052 89 K CA 0.956 57.227 56.287 -0.027 0.000 0.952 89 K CB 0.408 32.912 32.500 0.007 0.000 0.729 89 K HN 0.402 nan 8.250 nan 0.000 0.446 90 E N -0.341 119.820 120.200 -0.063 0.000 2.331 90 E HA 0.217 4.574 4.350 0.011 0.000 0.272 90 E C 0.194 176.770 176.600 -0.041 0.000 1.036 90 E CA 0.101 56.463 56.400 -0.064 0.000 0.864 90 E CB 1.016 30.675 29.700 -0.067 0.000 1.035 90 E HN 0.378 nan 8.360 nan 0.000 0.408 91 G N 3.111 111.916 108.800 0.007 0.000 2.249 91 G HA2 -0.268 3.699 3.960 0.011 0.000 0.273 91 G HA3 -0.268 3.699 3.960 0.011 0.000 0.273 91 G C -0.274 174.686 174.900 0.099 0.000 1.036 91 G CA -0.275 44.905 45.100 0.133 0.000 0.824 91 G HN 0.535 nan 8.290 nan 0.000 0.504 92 N N -0.380 118.352 118.700 0.054 0.000 2.488 92 N HA 0.477 5.224 4.740 0.011 0.000 0.274 92 N C -0.286 175.161 175.510 -0.104 0.000 1.111 92 N CA -0.061 52.966 53.050 -0.039 0.000 0.974 92 N CB 1.823 40.242 38.487 -0.115 0.000 1.089 92 N HN 0.336 nan 8.380 nan 0.000 0.465 93 L N 2.967 124.081 121.223 -0.182 0.000 2.362 93 L HA 0.498 4.844 4.340 0.011 0.000 0.275 93 L C -1.121 175.578 176.870 -0.286 0.000 0.998 93 L CA -0.711 53.895 54.840 -0.391 0.000 0.820 93 L CB 1.890 43.568 42.059 -0.635 0.000 1.270 93 L HN 0.164 nan 8.230 nan 0.000 0.415 94 V N 4.438 124.162 119.914 -0.316 0.000 2.495 94 V HA 0.606 4.733 4.120 0.011 0.000 0.298 94 V C -0.923 175.045 176.094 -0.209 0.000 1.031 94 V CA -0.518 61.650 62.300 -0.221 0.000 0.871 94 V CB 1.414 33.136 31.823 -0.168 0.000 0.988 94 V HN 1.010 nan 8.190 nan 0.000 0.432 95 H N 2.498 121.447 119.070 -0.202 0.000 2.961 95 H HA 0.831 5.395 4.556 0.014 0.000 0.371 95 H C -0.204 175.080 175.328 -0.073 0.000 1.190 95 H CA -0.400 55.558 56.048 -0.150 0.000 1.138 95 H CB 1.480 31.161 29.762 -0.134 0.000 1.816 95 H HN 0.783 nan 8.280 nan 0.000 0.551 96 C N 0.876 120.213 119.300 0.062 0.000 4.212 96 C HA 0.665 5.132 4.460 0.011 0.000 0.235 96 C C 1.281 176.351 174.990 0.134 0.000 3.607 96 C CA 0.152 59.172 59.018 0.003 0.000 1.820 96 C CB 0.266 27.987 27.740 -0.031 0.000 4.340 96 C HN 0.622 nan 8.230 nan 0.000 0.498 97 V N 1.232 121.165 119.914 0.031 0.000 2.403 97 V HA 0.253 4.379 4.120 0.011 0.000 0.239 97 V C 2.591 178.699 176.094 0.023 0.000 1.041 97 V CA 2.242 64.552 62.300 0.016 0.000 1.051 97 V CB -1.173 30.626 31.823 -0.039 0.000 0.704 97 V HN 1.052 nan 8.190 nan 0.000 0.472 98 G N -1.210 107.606 108.800 0.026 0.000 2.744 98 G HA2 0.347 4.313 3.960 0.011 0.000 0.211 98 G HA3 0.347 4.313 3.960 0.011 0.000 0.211 98 G C 1.216 176.147 174.900 0.052 0.000 1.146 98 G CA 0.806 45.925 45.100 0.031 0.000 0.787 98 G HN 1.057 nan 8.290 nan 0.000 0.534 99 G N 0.177 109.018 108.800 0.069 0.000 2.132 99 G HA2 -0.294 3.673 3.960 0.011 0.000 0.234 99 G HA3 -0.294 3.673 3.960 0.011 0.000 0.234 99 G C 1.014 175.996 174.900 0.138 0.000 0.989 99 G CA 0.710 45.883 45.100 0.122 0.000 0.676 99 G HN 1.028 nan 8.290 nan 0.000 0.522 100 I N -3.491 117.118 120.570 0.066 0.000 3.570 100 I HA 0.500 4.676 4.170 0.011 0.000 0.270 100 I C 2.189 178.322 176.117 0.026 0.000 1.162 100 I CA 0.920 62.242 61.300 0.038 0.000 1.413 100 I CB -0.613 37.387 38.000 -0.000 0.000 1.437 100 I HN 0.035 nan 8.210 nan 0.000 0.457 101 G N 1.546 110.352 108.800 0.011 0.000 2.547 101 G HA2 -0.075 3.892 3.960 0.011 0.000 0.214 101 G HA3 -0.075 3.892 3.960 0.011 0.000 0.214 101 G C 1.718 176.616 174.900 -0.003 0.000 1.254 101 G CA 0.571 45.670 45.100 -0.002 0.000 0.817 101 G HN 0.225 nan 8.290 nan 0.000 0.551 102 R N -0.307 120.181 120.500 -0.019 0.000 2.081 102 R HA -0.029 4.317 4.340 0.011 0.000 0.235 102 R C 2.866 179.153 176.300 -0.022 0.000 1.131 102 R CA 1.746 57.822 56.100 -0.040 0.000 0.960 102 R CB -0.643 29.619 30.300 -0.063 0.000 0.856 102 R HN 0.305 nan 8.270 nan 0.000 0.436 103 T N -0.280 114.272 114.554 -0.004 0.000 2.777 103 T HA -0.084 4.273 4.350 0.011 0.000 0.266 103 T C 1.894 176.629 174.700 0.057 0.000 1.040 103 T CA 1.441 63.547 62.100 0.009 0.000 1.141 103 T CB -0.439 68.443 68.868 0.024 0.000 0.868 103 T HN 0.537 nan 8.240 nan 0.000 0.444 104 G N 0.983 109.831 108.800 0.081 0.000 2.432 104 G HA2 -0.200 3.766 3.960 0.011 0.000 0.219 104 G HA3 -0.200 3.766 3.960 0.011 0.000 0.219 104 G C 1.687 176.640 174.900 0.088 0.000 1.135 104 G CA 1.400 46.558 45.100 0.096 0.000 0.767 104 G HN 0.447 nan 8.290 nan 0.000 0.550 105 T N 1.643 116.238 114.554 0.069 0.000 2.737 105 T HA -0.053 4.303 4.350 0.011 0.000 0.265 105 T C 2.355 177.140 174.700 0.141 0.000 1.038 105 T CA 0.819 62.977 62.100 0.095 0.000 1.144 105 T CB -0.053 68.843 68.868 0.047 0.000 0.866 105 T HN 0.083 nan 8.240 nan 0.000 0.434 106 I N 1.291 121.928 120.570 0.111 0.000 2.179 106 I HA -0.061 4.116 4.170 0.011 0.000 0.242 106 I C 2.382 178.609 176.117 0.184 0.000 1.088 106 I CA 1.141 62.540 61.300 0.165 0.000 1.357 106 I CB -1.430 36.622 38.000 0.087 0.000 1.051 106 I HN 0.262 nan 8.210 nan 0.000 0.409 107 L N 0.677 121.975 121.223 0.124 0.000 2.012 107 L HA -0.209 4.138 4.340 0.011 0.000 0.210 107 L C 2.809 179.797 176.870 0.196 0.000 1.073 107 L CA 1.578 56.496 54.840 0.130 0.000 0.748 107 L CB -0.794 41.328 42.059 0.105 0.000 0.891 107 L HN 0.197 nan 8.230 nan 0.000 0.431 108 A N -0.741 122.177 122.820 0.164 0.000 1.933 108 A HA -0.198 4.128 4.320 0.011 0.000 0.218 108 A C 2.503 180.183 177.584 0.160 0.000 1.175 108 A CA 2.092 54.217 52.037 0.147 0.000 0.628 108 A CB -0.604 18.462 19.000 0.110 0.000 0.814 108 A HN 0.381 nan 8.150 nan 0.000 0.444 109 S N -1.836 113.980 115.700 0.194 0.000 2.382 109 S HA -0.166 4.310 4.470 0.011 0.000 0.228 109 S C 1.790 176.536 174.600 0.244 0.000 1.027 109 S CA 1.448 59.771 58.200 0.205 0.000 0.991 109 S CB -0.538 62.862 63.200 0.334 0.000 0.823 109 S HN 0.713 nan 8.310 nan 0.000 0.469 110 Y N 2.193 122.575 120.300 0.137 0.000 2.145 110 Y HA -0.111 4.446 4.550 0.013 0.000 0.286 110 Y C 1.855 177.798 175.900 0.072 0.000 1.145 110 Y CA 1.416 59.568 58.100 0.086 0.000 1.148 110 Y CB -0.346 38.155 38.460 0.069 0.000 0.981 110 Y HN 0.144 nan 8.280 nan 0.000 0.507 111 L N -0.433 120.919 121.223 0.216 0.000 2.093 111 L HA -0.212 4.135 4.340 0.011 0.000 0.208 111 L C 2.398 179.284 176.870 0.026 0.000 1.085 111 L CA 1.176 56.081 54.840 0.108 0.000 0.755 111 L CB -0.538 41.615 42.059 0.157 0.000 0.904 111 L HN 0.299 nan 8.230 nan 0.000 0.435 112 I N -0.141 120.458 120.570 0.048 0.000 2.179 112 I HA -0.325 3.852 4.170 0.011 0.000 0.242 112 I C 2.416 178.540 176.117 0.011 0.000 1.088 112 I CA 1.520 62.839 61.300 0.032 0.000 1.357 112 I CB -0.220 37.801 38.000 0.035 0.000 1.051 112 I HN 0.227 nan 8.210 nan 0.000 0.409 113 L N 0.044 121.264 121.223 -0.005 0.000 2.072 113 L HA -0.157 4.190 4.340 0.011 0.000 0.205 113 L C 2.755 179.576 176.870 -0.081 0.000 1.079 113 L CA 1.909 56.739 54.840 -0.017 0.000 0.752 113 L CB -0.973 41.072 42.059 -0.022 0.000 0.906 113 L HN 0.421 nan 8.230 nan 0.000 0.436 114 T N -4.124 110.305 114.554 -0.208 0.000 3.014 114 T HA -0.044 4.313 4.350 0.011 0.000 0.263 114 T C 1.476 176.113 174.700 -0.106 0.000 1.078 114 T CA 0.653 62.620 62.100 -0.222 0.000 1.135 114 T CB 0.083 68.664 68.868 -0.478 0.000 0.895 114 T HN 0.303 nan 8.240 nan 0.000 0.480 115 E N 0.223 120.383 120.200 -0.066 0.000 2.539 115 E HA 0.382 4.738 4.350 0.011 0.000 0.215 115 E C 1.234 177.831 176.600 -0.006 0.000 0.965 115 E CA 0.082 56.470 56.400 -0.021 0.000 1.019 115 E CB 0.561 30.263 29.700 0.004 0.000 1.059 115 E HN 0.557 nan 8.360 nan 0.000 0.496 116 G N 1.952 110.750 108.800 -0.004 0.000 2.160 116 G HA2 -0.302 3.665 3.960 0.011 0.000 0.251 116 G HA3 -0.302 3.665 3.960 0.011 0.000 0.251 116 G C 0.210 175.119 174.900 0.015 0.000 1.008 116 G CA 0.119 45.224 45.100 0.009 0.000 0.724 116 G HN 0.160 nan 8.290 nan 0.000 0.514 117 L N 0.362 121.596 121.223 0.019 0.000 2.485 117 L HA 0.246 4.593 4.340 0.011 0.000 0.275 117 L C 1.178 178.063 176.870 0.024 0.000 1.207 117 L CA -0.080 54.775 54.840 0.025 0.000 0.855 117 L CB 0.331 42.411 42.059 0.035 0.000 1.114 117 L HN 0.279 nan 8.230 nan 0.000 0.485 118 E N 1.084 121.297 120.200 0.022 0.000 2.390 118 E HA -0.033 4.324 4.350 0.011 0.000 0.261 118 E C 0.864 177.478 176.600 0.023 0.000 1.076 118 E CA -0.326 56.086 56.400 0.020 0.000 0.905 118 E CB 1.491 31.201 29.700 0.018 0.000 0.984 118 E HN 0.475 nan 8.360 nan 0.000 0.427 119 V N 2.893 122.818 119.914 0.019 0.000 2.317 119 V HA -0.313 3.813 4.120 0.011 0.000 0.251 119 V C 2.312 178.423 176.094 0.028 0.000 1.065 119 V CA 2.657 64.969 62.300 0.020 0.000 1.049 119 V CB -0.499 31.331 31.823 0.013 0.000 0.651 119 V HN 0.807 nan 8.190 nan 0.000 0.450 120 E N -0.646 119.570 120.200 0.027 0.000 2.150 120 E HA -0.166 4.191 4.350 0.011 0.000 0.193 120 E C 2.149 178.768 176.600 0.030 0.000 0.985 120 E CA 1.789 58.207 56.400 0.029 0.000 0.814 120 E CB -0.687 29.029 29.700 0.025 0.000 0.752 120 E HN 0.610 nan 8.360 nan 0.000 0.466 121 S N 1.397 117.115 115.700 0.030 0.000 2.355 121 S HA 0.020 4.497 4.470 0.011 0.000 0.222 121 S C 2.170 176.795 174.600 0.041 0.000 1.031 121 S CA 1.149 59.369 58.200 0.032 0.000 0.993 121 S CB -0.308 62.910 63.200 0.030 0.000 0.859 121 S HN 0.553 nan 8.310 nan 0.000 0.453 122 A N 1.660 124.507 122.820 0.046 0.000 1.883 122 A HA -0.081 4.245 4.320 0.011 0.000 0.217 122 A C 2.074 179.695 177.584 0.062 0.000 1.186 122 A CA 1.323 53.396 52.037 0.061 0.000 0.624 122 A CB -0.785 18.253 19.000 0.063 0.000 0.822 122 A HN 0.479 nan 8.150 nan 0.000 0.444 123 I N -0.203 120.397 120.570 0.051 0.000 2.179 123 I HA -0.236 3.940 4.170 0.011 0.000 0.242 123 I C 1.830 177.970 176.117 0.038 0.000 1.088 123 I CA 1.584 62.912 61.300 0.047 0.000 1.357 123 I CB -0.560 37.465 38.000 0.042 0.000 1.051 123 I HN 0.256 nan 8.210 nan 0.000 0.409 124 D N 0.723 121.144 120.400 0.034 0.000 2.144 124 D HA -0.171 4.475 4.640 0.011 0.000 0.199 124 D C 2.112 178.429 176.300 0.028 0.000 0.984 124 D CA 1.050 55.065 54.000 0.026 0.000 0.834 124 D CB -0.208 40.607 40.800 0.025 0.000 0.955 124 D HN 0.378 nan 8.370 nan 0.000 0.465 125 E N 0.144 120.369 120.200 0.042 0.000 2.051 125 E HA -0.107 4.249 4.350 0.011 0.000 0.192 125 E C 2.249 178.881 176.600 0.053 0.000 0.991 125 E CA 0.727 57.158 56.400 0.051 0.000 0.799 125 E CB 0.129 29.870 29.700 0.068 0.000 0.748 125 E HN 0.134 nan 8.360 nan 0.000 0.449 126 V N 1.102 121.053 119.914 0.060 0.000 2.427 126 V HA -0.204 3.923 4.120 0.011 0.000 0.248 126 V C 2.196 178.283 176.094 -0.011 0.000 1.051 126 V CA 1.488 63.824 62.300 0.059 0.000 1.048 126 V CB -0.468 31.407 31.823 0.086 0.000 0.666 126 V HN 0.171 nan 8.190 nan 0.000 0.456 127 R N -0.379 120.115 120.500 -0.010 0.000 2.148 127 R HA -0.004 4.342 4.340 0.011 0.000 0.227 127 R C 2.192 178.462 176.300 -0.050 0.000 1.103 127 R CA 0.998 57.075 56.100 -0.038 0.000 0.983 127 R CB -0.278 30.013 30.300 -0.016 0.000 0.874 127 R HN 0.431 nan 8.270 nan 0.000 0.451 128 L N 0.332 121.539 121.223 -0.026 0.000 2.217 128 L HA -0.085 4.261 4.340 0.011 0.000 0.211 128 L C 2.112 178.958 176.870 -0.040 0.000 1.107 128 L CA 0.723 55.550 54.840 -0.021 0.000 0.783 128 L CB -0.001 42.061 42.059 0.005 0.000 0.919 128 L HN 0.117 nan 8.230 nan 0.000 0.442 129 V N -3.460 116.417 119.914 -0.061 0.000 3.471 129 V HA 0.177 4.303 4.120 0.011 0.000 0.258 129 V C 0.773 176.686 176.094 -0.300 0.000 1.192 129 V CA -0.055 62.191 62.300 -0.091 0.000 1.116 129 V CB -0.018 31.819 31.823 0.023 0.000 0.792 129 V HN 0.318 nan 8.190 nan 0.000 0.459 130 R N 1.582 121.870 120.500 -0.353 0.000 2.713 130 R HA 0.547 4.894 4.340 0.011 0.000 0.282 130 R C -3.523 172.633 176.300 -0.240 0.000 1.472 130 R CA -2.524 53.285 56.100 -0.485 0.000 1.060 130 R CB 0.760 30.451 30.300 -1.015 0.000 1.237 130 R HN 0.182 nan 8.270 nan 0.000 0.484 131 P HA 0.217 nan 4.420 nan 0.000 0.265 131 P C 0.527 177.780 177.300 -0.080 0.000 1.193 131 P CA 1.193 64.238 63.100 -0.092 0.000 0.765 131 P CB 0.930 32.589 31.700 -0.068 0.000 0.823 132 G N 1.610 110.377 108.800 -0.055 0.000 2.176 132 G HA2 -0.199 3.767 3.960 0.011 0.000 0.253 132 G HA3 -0.199 3.767 3.960 0.011 0.000 0.253 132 G C 0.471 175.349 174.900 -0.038 0.000 0.979 132 G CA -0.048 45.026 45.100 -0.043 0.000 0.641 132 G HN 0.845 nan 8.290 nan 0.000 0.530 133 A N 0.007 122.800 122.820 -0.044 0.000 2.561 133 A HA 0.613 4.940 4.320 0.011 0.000 0.234 133 A C 1.314 178.897 177.584 -0.002 0.000 1.055 133 A CA 1.043 53.070 52.037 -0.017 0.000 0.756 133 A CB 0.238 19.230 19.000 -0.014 0.000 0.986 133 A HN 2.037 nan 8.150 nan 0.000 0.505 134 V N 2.575 122.495 119.914 0.010 0.000 3.699 134 V HA -0.173 3.954 4.120 0.011 0.000 0.464 134 V C 0.968 177.051 176.094 -0.019 0.000 0.681 134 V CA 0.907 63.213 62.300 0.009 0.000 1.940 134 V CB -1.894 29.945 31.823 0.027 0.000 2.368 134 V HN 1.110 nan 8.190 nan 0.000 0.496 135 Q N 1.846 121.626 119.800 -0.033 0.000 2.159 135 Q HA 0.097 4.444 4.340 0.011 0.000 0.194 135 Q C 1.356 177.281 176.000 -0.124 0.000 0.968 135 Q CA 1.776 57.539 55.803 -0.066 0.000 0.837 135 Q CB 0.301 29.008 28.738 -0.052 0.000 0.920 135 Q HN 1.081 nan 8.270 nan 0.000 0.485 136 T N -2.647 111.845 114.554 -0.104 0.000 2.934 136 T HA 0.296 4.653 4.350 0.011 0.000 0.283 136 T C 0.995 175.643 174.700 -0.086 0.000 1.005 136 T CA -0.612 61.398 62.100 -0.150 0.000 1.041 136 T CB 0.583 69.412 68.868 -0.066 0.000 1.042 136 T HN 0.119 nan 8.240 nan 0.000 0.505 137 Y N -0.006 120.308 120.300 0.023 0.000 2.207 137 Y HA -0.151 4.406 4.550 0.012 0.000 0.287 137 Y C 2.860 178.781 175.900 0.036 0.000 1.156 137 Y CA 1.539 59.655 58.100 0.027 0.000 1.182 137 Y CB -0.093 38.381 38.460 0.023 0.000 0.979 137 Y HN 0.841 nan 8.280 nan 0.000 0.521 138 E N 0.527 120.834 120.200 0.179 0.000 2.085 138 E HA -0.290 4.066 4.350 0.011 0.000 0.194 138 E C 1.939 178.608 176.600 0.115 0.000 0.994 138 E CA 1.637 58.109 56.400 0.121 0.000 0.801 138 E CB -0.063 29.678 29.700 0.069 0.000 0.743 138 E HN 0.596 nan 8.360 nan 0.000 0.453 139 Q N 0.003 119.851 119.800 0.080 0.000 2.119 139 Q HA -0.154 4.193 4.340 0.011 0.000 0.201 139 Q C 2.072 178.162 176.000 0.150 0.000 0.972 139 Q CA 1.353 57.210 55.803 0.091 0.000 0.847 139 Q CB 0.006 28.762 28.738 0.031 0.000 0.903 139 Q HN 0.357 nan 8.270 nan 0.000 0.433 140 E N 0.434 120.709 120.200 0.126 0.000 2.110 140 E HA -0.154 4.203 4.350 0.011 0.000 0.193 140 E C 1.972 178.643 176.600 0.118 0.000 0.988 140 E CA 1.018 57.491 56.400 0.122 0.000 0.804 140 E CB -0.020 29.766 29.700 0.143 0.000 0.745 140 E HN 0.378 nan 8.360 nan 0.000 0.458 141 M N -0.200 119.483 119.600 0.137 0.000 2.175 141 M HA -0.111 4.376 4.480 0.011 0.000 0.264 141 M C 2.148 178.516 176.300 0.113 0.000 1.063 141 M CA 1.086 56.452 55.300 0.110 0.000 1.119 141 M CB -0.250 32.418 32.600 0.113 0.000 1.377 141 M HN 0.111 nan 8.290 nan 0.000 0.415 142 F N 1.677 121.622 119.950 -0.008 0.000 2.069 142 F HA -0.204 4.330 4.527 0.011 0.000 0.298 142 F C 1.909 177.665 175.800 -0.073 0.000 1.113 142 F CA 1.644 59.611 58.000 -0.055 0.000 1.214 142 F CB -0.405 38.533 39.000 -0.104 0.000 0.978 142 F HN -0.047 nan 8.300 nan 0.000 0.474 143 L N -0.324 120.868 121.223 -0.052 0.000 2.042 143 L HA -0.239 4.107 4.340 0.011 0.000 0.210 143 L C 2.483 179.269 176.870 -0.138 0.000 1.076 143 L CA 1.236 55.991 54.840 -0.142 0.000 0.749 143 L CB -0.929 41.139 42.059 0.016 0.000 0.893 143 L HN 0.305 nan 8.230 nan 0.000 0.432 144 L N 0.217 121.404 121.223 -0.060 0.000 2.083 144 L HA -0.207 4.139 4.340 0.011 0.000 0.209 144 L C 2.707 179.540 176.870 -0.060 0.000 1.083 144 L CA 1.664 56.482 54.840 -0.036 0.000 0.752 144 L CB -0.577 41.481 42.059 -0.002 0.000 0.899 144 L HN 0.124 nan 8.230 nan 0.000 0.433 145 R N -1.247 119.191 120.500 -0.103 0.000 2.092 145 R HA -0.106 4.241 4.340 0.011 0.000 0.231 145 R C 2.025 178.280 176.300 -0.074 0.000 1.119 145 R CA 1.620 57.670 56.100 -0.084 0.000 0.970 145 R CB -0.282 29.968 30.300 -0.082 0.000 0.864 145 R HN 0.327 nan 8.270 nan 0.000 0.440 146 V N 1.251 121.000 119.914 -0.275 0.000 2.295 146 V HA -0.249 3.877 4.120 0.011 0.000 0.246 146 V C 2.339 178.458 176.094 0.041 0.000 1.049 146 V CA 2.287 64.480 62.300 -0.178 0.000 1.024 146 V CB -0.608 30.935 31.823 -0.467 0.000 0.648 146 V HN 0.507 nan 8.190 nan 0.000 0.447 147 E N 0.407 120.598 120.200 -0.015 0.000 2.051 147 E HA -0.193 4.163 4.350 0.011 0.000 0.192 147 E C 2.298 178.923 176.600 0.042 0.000 0.991 147 E CA 1.495 57.910 56.400 0.024 0.000 0.799 147 E CB -0.522 29.182 29.700 0.006 0.000 0.748 147 E HN 0.557 nan 8.360 nan 0.000 0.449 148 G N 0.784 109.598 108.800 0.025 0.000 2.440 148 G HA2 -0.236 3.731 3.960 0.011 0.000 0.218 148 G HA3 -0.236 3.731 3.960 0.011 0.000 0.218 148 G C 1.387 176.301 174.900 0.023 0.000 1.154 148 G CA 0.978 46.089 45.100 0.018 0.000 0.767 148 G HN 0.249 nan 8.290 nan 0.000 0.552 149 M N 0.097 119.728 119.600 0.052 0.000 2.475 149 M HA 0.276 4.763 4.480 0.011 0.000 0.261 149 M C 1.946 178.319 176.300 0.121 0.000 1.177 149 M CA -0.313 54.984 55.300 -0.004 0.000 0.979 149 M CB 0.417 32.904 32.600 -0.188 0.000 1.482 149 M HN 0.201 nan 8.290 nan 0.000 0.484 150 R N 1.725 122.338 120.500 0.188 0.000 2.133 150 R HA -0.196 4.150 4.340 0.011 0.000 0.245 150 R C 1.877 178.288 176.300 0.184 0.000 1.137 150 R CA 1.886 58.124 56.100 0.230 0.000 0.947 150 R CB 0.077 30.455 30.300 0.130 0.000 0.865 150 R HN 0.157 nan 8.270 nan 0.000 0.437 151 K N 0.077 120.533 120.400 0.093 0.000 2.063 151 K HA -0.138 4.189 4.320 0.011 0.000 0.208 151 K C 2.201 178.835 176.600 0.057 0.000 1.048 151 K CA 1.691 58.017 56.287 0.064 0.000 0.928 151 K CB -0.717 31.798 32.500 0.025 0.000 0.713 151 K HN 0.208 nan 8.250 nan 0.000 0.442 152 S N -0.237 115.458 115.700 -0.009 0.000 2.383 152 S HA -0.114 4.362 4.470 0.011 0.000 0.227 152 S C 1.872 176.446 174.600 -0.045 0.000 1.026 152 S CA 0.721 58.867 58.200 -0.089 0.000 0.981 152 S CB -0.247 62.812 63.200 -0.235 0.000 0.818 152 S HN 0.438 nan 8.310 nan 0.000 0.472 153 W N 1.469 122.814 121.300 0.075 0.000 2.355 153 W HA -0.007 4.660 4.660 0.012 0.000 0.309 153 W C 2.182 178.741 176.519 0.066 0.000 1.206 153 W CA 0.567 57.970 57.345 0.096 0.000 1.284 153 W CB -0.352 29.207 29.460 0.165 0.000 1.145 153 W HN 0.276 nan 8.180 nan 0.000 0.502 154 L N 0.446 121.864 121.223 0.326 0.000 2.012 154 L HA -0.270 4.076 4.340 0.011 0.000 0.210 154 L C 2.564 179.612 176.870 0.296 0.000 1.073 154 L CA 1.586 56.601 54.840 0.292 0.000 0.748 154 L CB -1.005 41.195 42.059 0.235 0.000 0.891 154 L HN 0.003 nan 8.230 nan 0.000 0.431 155 K N 0.256 120.767 120.400 0.186 0.000 2.063 155 K HA -0.198 4.128 4.320 0.011 0.000 0.208 155 K C 1.790 178.470 176.600 0.134 0.000 1.048 155 K CA 1.641 58.012 56.287 0.139 0.000 0.928 155 K CB -0.013 32.525 32.500 0.064 0.000 0.713 155 K HN 0.348 nan 8.250 nan 0.000 0.442 156 N N 0.867 119.638 118.700 0.118 0.000 2.270 156 N HA -0.073 4.674 4.740 0.011 0.000 0.181 156 N C 1.912 177.476 175.510 0.089 0.000 1.016 156 N CA 0.933 54.043 53.050 0.100 0.000 0.870 156 N CB -0.070 38.480 38.487 0.105 0.000 0.979 156 N HN 0.282 nan 8.380 nan 0.000 0.431 157 I N -0.180 120.432 120.570 0.071 0.000 2.252 157 I HA -0.230 3.947 4.170 0.011 0.000 0.245 157 I C 0.896 176.862 176.117 -0.252 0.000 1.102 157 I CA 1.151 62.371 61.300 -0.134 0.000 1.385 157 I CB -0.145 37.675 38.000 -0.300 0.000 1.064 157 I HN 0.058 nan 8.210 nan 0.000 0.414 158 Y N 0.509 120.831 120.300 0.037 0.000 2.493 158 Y HA 0.186 4.743 4.550 0.011 0.000 0.275 158 Y C 1.194 177.106 175.900 0.020 0.000 1.183 158 Y CA -0.380 57.733 58.100 0.022 0.000 1.258 158 Y CB -0.153 38.316 38.460 0.014 0.000 1.108 158 Y HN -0.095 nan 8.280 nan 0.000 0.521 159 S N 3.221 118.993 115.700 0.120 0.000 2.611 159 S HA -0.047 4.430 4.470 0.011 0.000 0.317 159 S C 0.383 175.025 174.600 0.070 0.000 1.208 159 S CA -0.083 58.167 58.200 0.083 0.000 1.217 159 S CB -0.691 62.543 63.200 0.056 0.000 1.085 159 S HN 0.559 nan 8.310 nan 0.000 0.529 160 N N 1.450 120.194 118.700 0.074 0.000 2.701 160 N HA 0.383 5.130 4.740 0.011 0.000 0.290 160 N C -0.214 175.321 175.510 0.041 0.000 1.338 160 N CA -0.715 52.370 53.050 0.058 0.000 0.799 160 N CB 0.959 39.490 38.487 0.074 0.000 1.491 160 N HN 0.418 nan 8.380 nan 0.000 0.540 161 S N 0.000 115.720 115.700 0.033 0.000 2.498 161 S HA 0.000 4.477 4.470 0.011 0.000 0.327 161 S CA 0.000 58.214 58.200 0.024 0.000 1.107 161 S CB 0.000 63.212 63.200 0.020 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517