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 1yh9_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 H N 3.097 122.146 119.070 -0.035 0.000 4.197 2 H HA -0.099 4.458 4.556 0.002 0.000 0.235 2 H C -0.893 174.412 175.328 -0.038 0.000 0.536 2 H CA 0.547 56.576 56.048 -0.032 0.000 1.232 2 H CB -0.041 29.706 29.762 -0.024 0.000 1.394 2 H HN 0.445 nan 8.280 nan 0.000 0.909 3 L N 3.659 124.783 121.223 -0.166 0.000 2.296 3 L HA 0.165 4.507 4.340 0.002 0.000 0.286 3 L C 0.637 177.369 176.870 -0.230 0.000 1.023 3 L CA -0.492 54.214 54.840 -0.223 0.000 0.812 3 L CB 1.875 43.845 42.059 -0.149 0.000 1.223 3 L HN 0.288 nan 8.230 nan 0.000 0.421 4 T N 5.100 119.495 114.554 -0.265 0.000 2.919 4 T HA 0.078 4.429 4.350 0.002 0.000 0.302 4 T C -1.603 173.028 174.700 -0.116 0.000 1.031 4 T CA -0.885 61.106 62.100 -0.181 0.000 1.127 4 T CB 1.213 69.980 68.868 -0.168 0.000 0.952 4 T HN 0.416 nan 8.240 nan 0.000 0.540 5 P HA -0.232 nan 4.420 nan 0.000 0.219 5 P C 1.622 178.883 177.300 -0.064 0.000 1.161 5 P CA 1.262 64.325 63.100 -0.062 0.000 0.909 5 P CB 0.139 31.813 31.700 -0.043 0.000 0.793 6 E N -0.090 120.073 120.200 -0.062 0.000 2.204 6 E HA -0.177 4.175 4.350 0.002 0.000 0.194 6 E C 1.778 178.334 176.600 -0.073 0.000 0.989 6 E CA 1.093 57.459 56.400 -0.057 0.000 0.824 6 E CB -0.866 28.806 29.700 -0.046 0.000 0.756 6 E HN 0.422 nan 8.360 nan 0.000 0.477 7 E N 1.452 121.595 120.200 -0.096 0.000 2.047 7 E HA -0.102 4.250 4.350 0.002 0.000 0.191 7 E C 2.096 178.616 176.600 -0.133 0.000 0.987 7 E CA 0.884 57.212 56.400 -0.119 0.000 0.799 7 E CB 0.003 29.616 29.700 -0.145 0.000 0.752 7 E HN 0.192 nan 8.360 nan 0.000 0.449 8 K N 0.599 120.925 120.400 -0.123 0.000 2.020 8 K HA -0.179 4.142 4.320 0.002 0.000 0.212 8 K C 2.458 179.000 176.600 -0.097 0.000 1.050 8 K CA 1.870 58.085 56.287 -0.120 0.000 0.929 8 K CB -0.222 32.219 32.500 -0.098 0.000 0.714 8 K HN 0.098 nan 8.250 nan 0.000 0.443 9 S N 0.480 116.139 115.700 -0.069 0.000 2.423 9 S HA -0.077 4.394 4.470 0.002 0.000 0.231 9 S C 2.159 176.739 174.600 -0.033 0.000 1.014 9 S CA 0.902 59.077 58.200 -0.042 0.000 0.965 9 S CB -0.158 63.023 63.200 -0.032 0.000 0.785 9 S HN 0.318 nan 8.310 nan 0.000 0.495 10 A N 1.656 124.445 122.820 -0.052 0.000 1.898 10 A HA 0.115 4.436 4.320 0.002 0.000 0.216 10 A C 2.390 179.959 177.584 -0.024 0.000 1.181 10 A CA 1.498 53.514 52.037 -0.035 0.000 0.620 10 A CB -1.068 17.900 19.000 -0.054 0.000 0.819 10 A HN 0.434 nan 8.150 nan 0.000 0.442 11 V N -0.479 119.347 119.914 -0.145 0.000 2.237 11 V HA -0.242 3.880 4.120 0.002 0.000 0.245 11 V C 2.734 178.849 176.094 0.034 0.000 1.046 11 V CA 2.557 64.689 62.300 -0.281 0.000 1.007 11 V CB -1.423 30.128 31.823 -0.454 0.000 0.638 11 V HN 0.569 nan 8.190 nan 0.000 0.445 12 T N 0.270 114.830 114.554 0.010 0.000 2.635 12 T HA -0.235 4.116 4.350 0.002 0.000 0.267 12 T C 2.053 176.839 174.700 0.144 0.000 1.040 12 T CA 1.931 64.085 62.100 0.089 0.000 1.156 12 T CB -0.555 68.325 68.868 0.019 0.000 0.863 12 T HN 0.585 nan 8.240 nan 0.000 0.430 13 A N 1.142 124.013 122.820 0.085 0.000 1.859 13 A HA -0.121 4.200 4.320 0.002 0.000 0.217 13 A C 2.293 179.929 177.584 0.087 0.000 1.198 13 A CA 1.947 54.028 52.037 0.072 0.000 0.629 13 A CB -1.100 17.922 19.000 0.037 0.000 0.830 13 A HN 0.452 nan 8.150 nan 0.000 0.446 14 L N -1.406 119.877 121.223 0.100 0.000 2.046 14 L HA -0.156 4.185 4.340 0.002 0.000 0.208 14 L C 2.365 179.279 176.870 0.073 0.000 1.077 14 L CA 1.876 56.709 54.840 -0.012 0.000 0.747 14 L CB -0.408 41.647 42.059 -0.007 0.000 0.896 14 L HN 0.690 nan 8.230 nan 0.000 0.432 15 W N 0.400 121.765 121.300 0.108 0.000 2.364 15 W HA -0.169 4.492 4.660 0.002 0.000 0.281 15 W C 1.901 178.478 176.519 0.097 0.000 1.219 15 W CA 1.204 58.635 57.345 0.143 0.000 1.220 15 W CB -0.309 29.268 29.460 0.195 0.000 1.127 15 W HN 0.417 nan 8.180 nan 0.000 0.556 16 G N 0.469 109.365 108.800 0.161 0.000 2.470 16 G HA2 -0.260 3.701 3.960 0.002 0.000 0.220 16 G HA3 -0.260 3.701 3.960 0.002 0.000 0.220 16 G C 1.406 176.307 174.900 0.003 0.000 1.121 16 G CA 0.632 45.779 45.100 0.078 0.000 0.766 16 G HN 0.271 nan 8.290 nan 0.000 0.553 17 K N -0.181 120.219 120.400 0.001 0.000 2.358 17 K HA 0.271 4.592 4.320 0.002 0.000 0.200 17 K C -0.124 176.499 176.600 0.038 0.000 1.030 17 K CA -0.303 56.016 56.287 0.054 0.000 1.097 17 K CB 1.491 34.094 32.500 0.172 0.000 0.862 17 K HN 0.083 nan 8.250 nan 0.000 0.534 18 V N 3.096 122.915 119.914 -0.158 0.000 2.555 18 V HA -0.003 4.119 4.120 0.002 0.000 0.286 18 V C 0.283 176.147 176.094 -0.383 0.000 1.044 18 V CA -0.525 61.564 62.300 -0.352 0.000 1.026 18 V CB 0.832 32.120 31.823 -0.892 0.000 0.981 18 V HN 0.281 nan 8.190 nan 0.000 0.480 19 N N 5.158 123.639 118.700 -0.365 0.000 2.482 19 N HA 0.085 4.827 4.740 0.002 0.000 0.242 19 N C 0.865 176.225 175.510 -0.251 0.000 1.100 19 N CA 0.040 52.940 53.050 -0.251 0.000 0.946 19 N CB 1.523 39.899 38.487 -0.184 0.000 1.227 19 N HN 0.417 nan 8.380 nan 0.000 0.508 20 V N 3.622 123.410 119.914 -0.210 0.000 2.324 20 V HA -0.300 3.821 4.120 0.002 0.000 0.250 20 V C 1.310 177.353 176.094 -0.085 0.000 1.060 20 V CA 2.004 64.223 62.300 -0.135 0.000 1.042 20 V CB -0.365 31.437 31.823 -0.035 0.000 0.650 20 V HN 0.599 nan 8.190 nan 0.000 0.450 21 D N -0.327 120.031 120.400 -0.069 0.000 2.087 21 D HA -0.176 4.465 4.640 0.002 0.000 0.192 21 D C 2.206 178.472 176.300 -0.057 0.000 0.993 21 D CA 1.671 55.642 54.000 -0.047 0.000 0.828 21 D CB -0.265 40.513 40.800 -0.036 0.000 0.968 21 D HN 0.548 nan 8.370 nan 0.000 0.448 22 E N 0.118 120.277 120.200 -0.068 0.000 2.038 22 E HA -0.147 4.205 4.350 0.002 0.000 0.195 22 E C 2.296 178.853 176.600 -0.073 0.000 1.000 22 E CA 0.949 57.317 56.400 -0.053 0.000 0.803 22 E CB -0.122 29.573 29.700 -0.007 0.000 0.750 22 E HN 0.064 nan 8.360 nan 0.000 0.448 23 V N 0.883 120.718 119.914 -0.130 0.000 2.343 23 V HA -0.199 3.923 4.120 0.002 0.000 0.247 23 V C 2.332 178.366 176.094 -0.100 0.000 1.051 23 V CA 1.975 64.187 62.300 -0.146 0.000 1.036 23 V CB -0.964 30.707 31.823 -0.252 0.000 0.654 23 V HN 0.436 nan 8.190 nan 0.000 0.451 24 G N -0.004 108.751 108.800 -0.076 0.000 2.418 24 G HA2 -0.149 3.813 3.960 0.002 0.000 0.217 24 G HA3 -0.149 3.813 3.960 0.002 0.000 0.217 24 G C 1.623 176.494 174.900 -0.049 0.000 1.158 24 G CA 0.936 46.007 45.100 -0.048 0.000 0.771 24 G HN 0.578 nan 8.290 nan 0.000 0.545 25 G N 0.451 109.222 108.800 -0.048 0.000 2.421 25 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 25 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 25 G C 1.564 176.430 174.900 -0.057 0.000 1.171 25 G CA 1.230 46.305 45.100 -0.042 0.000 0.775 25 G HN 0.508 nan 8.290 nan 0.000 0.543 26 E N 0.343 120.500 120.200 -0.071 0.000 2.051 26 E HA 0.001 4.352 4.350 0.002 0.000 0.192 26 E C 2.788 179.337 176.600 -0.085 0.000 0.991 26 E CA 1.261 57.607 56.400 -0.090 0.000 0.799 26 E CB -0.291 29.345 29.700 -0.107 0.000 0.748 26 E HN 0.331 nan 8.360 nan 0.000 0.449 27 A N 0.536 123.309 122.820 -0.079 0.000 1.845 27 A HA -0.183 4.139 4.320 0.002 0.000 0.215 27 A C 2.174 179.727 177.584 -0.052 0.000 1.195 27 A CA 1.508 53.504 52.037 -0.068 0.000 0.616 27 A CB -0.931 18.022 19.000 -0.078 0.000 0.832 27 A HN 0.363 nan 8.150 nan 0.000 0.443 28 L N 0.107 121.298 121.223 -0.053 0.000 2.042 28 L HA -0.058 4.284 4.340 0.002 0.000 0.210 28 L C 2.476 179.299 176.870 -0.078 0.000 1.076 28 L CA 2.239 57.042 54.840 -0.061 0.000 0.749 28 L CB -1.023 40.998 42.059 -0.064 0.000 0.893 28 L HN 0.359 nan 8.230 nan 0.000 0.432 29 G N -1.030 107.729 108.800 -0.068 0.000 2.446 29 G HA2 -0.273 3.689 3.960 0.002 0.000 0.217 29 G HA3 -0.273 3.689 3.960 0.002 0.000 0.217 29 G C 1.778 176.636 174.900 -0.070 0.000 1.168 29 G CA 0.807 45.867 45.100 -0.067 0.000 0.771 29 G HN 0.367 nan 8.290 nan 0.000 0.551 30 R N -0.600 119.857 120.500 -0.071 0.000 2.075 30 R HA 0.032 4.373 4.340 0.002 0.000 0.232 30 R C 2.497 178.761 176.300 -0.060 0.000 1.126 30 R CA 0.956 57.009 56.100 -0.077 0.000 0.963 30 R CB -0.565 29.688 30.300 -0.079 0.000 0.858 30 R HN 0.358 nan 8.270 nan 0.000 0.435 31 L N 1.412 122.627 121.223 -0.013 0.000 1.978 31 L HA -0.229 4.113 4.340 0.002 0.000 0.218 31 L C 1.974 178.845 176.870 0.000 0.000 1.075 31 L CA 1.845 56.718 54.840 0.056 0.000 0.767 31 L CB -0.520 41.570 42.059 0.051 0.000 0.890 31 L HN 0.147 nan 8.230 nan 0.000 0.434 32 L N -1.624 119.578 121.223 -0.035 0.000 2.261 32 L HA -0.196 4.146 4.340 0.002 0.000 0.216 32 L C 2.213 179.037 176.870 -0.077 0.000 1.114 32 L CA 0.762 55.577 54.840 -0.042 0.000 0.777 32 L CB -0.577 41.455 42.059 -0.044 0.000 0.910 32 L HN 0.216 nan 8.230 nan 0.000 0.440 33 V N -1.536 118.319 119.914 -0.099 0.000 2.500 33 V HA -0.107 4.014 4.120 0.002 0.000 0.243 33 V C 2.216 178.194 176.094 -0.193 0.000 1.039 33 V CA 0.908 63.138 62.300 -0.115 0.000 1.053 33 V CB 0.330 32.094 31.823 -0.099 0.000 0.695 33 V HN 0.143 nan 8.190 nan 0.000 0.463 34 V N -1.326 118.411 119.914 -0.295 0.000 2.591 34 V HA -0.073 4.048 4.120 0.002 0.000 0.249 34 V C 0.628 176.224 176.094 -0.830 0.000 1.053 34 V CA 1.214 63.182 62.300 -0.554 0.000 1.068 34 V CB -0.567 30.817 31.823 -0.732 0.000 0.689 34 V HN 0.610 nan 8.190 nan 0.000 0.462 35 Y N -0.761 119.297 120.300 -0.404 0.000 2.748 35 Y HA 0.405 4.956 4.550 0.002 0.000 0.359 35 Y C -1.905 173.493 175.900 -0.836 0.000 1.030 35 Y CA -2.853 54.679 58.100 -0.947 0.000 1.169 35 Y CB 0.567 38.412 38.460 -1.024 0.000 1.127 35 Y HN 0.133 nan 8.280 nan 0.000 0.644 36 P HA -0.201 nan 4.420 nan 0.000 0.218 36 P C 1.222 178.537 177.300 0.023 0.000 1.146 36 P CA 1.785 64.839 63.100 -0.077 0.000 0.813 36 P CB -0.057 31.686 31.700 0.071 0.000 0.778 37 W N -0.106 121.254 121.300 0.099 0.000 2.465 37 W HA -0.097 4.564 4.660 0.002 0.000 0.268 37 W C 1.564 178.123 176.519 0.066 0.000 1.242 37 W CA 1.390 58.768 57.345 0.055 0.000 1.248 37 W CB -2.515 26.970 29.460 0.041 0.000 1.118 37 W HN -0.074 nan 8.180 nan 0.000 0.587 38 T N -1.432 113.088 114.554 -0.058 0.000 2.962 38 T HA -0.202 4.150 4.350 0.002 0.000 0.270 38 T C 1.522 176.383 174.700 0.269 0.000 1.088 38 T CA 1.499 63.699 62.100 0.167 0.000 1.127 38 T CB -0.631 68.306 68.868 0.116 0.000 0.883 38 T HN 0.431 nan 8.240 nan 0.000 0.493 39 Q N 1.078 120.974 119.800 0.161 0.000 2.368 39 Q HA -0.131 4.210 4.340 0.002 0.000 0.210 39 Q C 2.516 178.561 176.000 0.076 0.000 0.982 39 Q CA 1.183 57.098 55.803 0.186 0.000 0.884 39 Q CB -0.368 28.430 28.738 0.100 0.000 0.933 39 Q HN 0.746 nan 8.270 nan 0.000 0.460 40 R N -0.086 120.360 120.500 -0.090 0.000 2.200 40 R HA -0.144 4.198 4.340 0.002 0.000 0.234 40 R C 0.999 177.026 176.300 -0.455 0.000 1.127 40 R CA 1.409 57.328 56.100 -0.302 0.000 0.989 40 R CB -0.274 29.751 30.300 -0.458 0.000 0.869 40 R HN 0.198 nan 8.270 nan 0.000 0.459 41 F N -0.165 119.630 119.950 -0.259 0.000 2.743 41 F HA 0.211 4.739 4.527 0.002 0.000 0.297 41 F C 0.500 175.788 175.800 -0.854 0.000 1.131 41 F CA 0.155 57.799 58.000 -0.593 0.000 1.426 41 F CB 0.275 38.768 39.000 -0.846 0.000 1.116 41 F HN -0.111 nan 8.300 nan 0.000 0.583 42 F N -0.345 119.542 119.950 -0.104 0.000 2.928 42 F HA 0.283 4.811 4.527 0.002 0.000 0.337 42 F C 1.399 177.096 175.800 -0.171 0.000 1.259 42 F CA -0.658 57.123 58.000 -0.366 0.000 1.267 42 F CB -0.357 38.283 39.000 -0.599 0.000 0.986 42 F HN -0.180 nan 8.300 nan 0.000 0.507 43 E N 0.287 120.501 120.200 0.022 0.000 2.118 43 E HA -0.175 4.177 4.350 0.002 0.000 0.195 43 E C 2.172 178.846 176.600 0.123 0.000 0.992 43 E CA 1.667 58.104 56.400 0.062 0.000 0.804 43 E CB -0.334 29.378 29.700 0.019 0.000 0.741 43 E HN 0.432 nan 8.360 nan 0.000 0.458 44 S N 0.006 115.796 115.700 0.151 0.000 2.603 44 S HA -0.026 4.446 4.470 0.002 0.000 0.229 44 S C 1.538 176.356 174.600 0.362 0.000 0.972 44 S CA 0.067 58.393 58.200 0.210 0.000 0.935 44 S CB -0.331 62.980 63.200 0.185 0.000 0.769 44 S HN 0.006 nan 8.310 nan 0.000 0.536 45 F N 2.684 122.689 119.950 0.092 0.000 2.558 45 F HA 0.355 4.883 4.527 0.002 0.000 0.298 45 F C 1.979 177.807 175.800 0.047 0.000 1.119 45 F CA -0.188 57.857 58.000 0.074 0.000 1.451 45 F CB -0.694 38.360 39.000 0.090 0.000 1.091 45 F HN 0.518 nan 8.300 nan 0.000 0.563 46 G N -0.341 108.592 108.800 0.222 0.000 2.659 46 G HA2 -0.208 3.753 3.960 0.002 0.000 0.214 46 G HA3 -0.208 3.753 3.960 0.002 0.000 0.214 46 G C -0.952 174.009 174.900 0.101 0.000 1.191 46 G CA -0.295 44.878 45.100 0.121 0.000 1.141 46 G HN 0.120 nan 8.290 nan 0.000 0.581 47 D N 1.456 121.900 120.400 0.072 0.000 2.325 47 D HA 0.561 5.203 4.640 0.002 0.000 0.251 47 D C 0.916 177.251 176.300 0.059 0.000 1.196 47 D CA 0.004 54.036 54.000 0.054 0.000 0.866 47 D CB 0.436 41.257 40.800 0.034 0.000 1.101 47 D HN 0.458 nan 8.370 nan 0.000 0.476 48 L N 2.798 124.055 121.223 0.055 0.000 3.431 48 L HA 0.124 4.466 4.340 0.002 0.000 0.316 48 L C 1.479 178.368 176.870 0.031 0.000 1.305 48 L CA -0.196 54.673 54.840 0.048 0.000 0.995 48 L CB 0.448 42.547 42.059 0.067 0.000 1.411 48 L HN 0.215 nan 8.230 nan 0.000 0.610 49 S N -0.841 114.874 115.700 0.026 0.000 2.428 49 S HA -0.025 4.447 4.470 0.002 0.000 0.230 49 S C 1.060 175.666 174.600 0.010 0.000 1.014 49 S CA 1.059 59.271 58.200 0.019 0.000 0.957 49 S CB -0.259 62.951 63.200 0.017 0.000 0.784 49 S HN 0.625 nan 8.310 nan 0.000 0.499 50 T N -2.288 112.269 114.554 0.005 0.000 2.883 50 T HA 0.485 4.836 4.350 0.002 0.000 0.296 50 T C -2.829 171.864 174.700 -0.011 0.000 1.117 50 T CA -1.937 60.161 62.100 -0.004 0.000 1.006 50 T CB 1.725 70.591 68.868 -0.004 0.000 1.191 50 T HN -0.280 nan 8.240 nan 0.000 0.508 51 P HA -0.068 nan 4.420 nan 0.000 0.215 51 P C 1.143 178.426 177.300 -0.029 0.000 1.157 51 P CA 1.160 64.241 63.100 -0.031 0.000 0.868 51 P CB 0.001 31.678 31.700 -0.038 0.000 0.788 52 D N -0.577 119.809 120.400 -0.024 0.000 2.123 52 D HA -0.148 4.493 4.640 0.002 0.000 0.196 52 D C 1.934 178.224 176.300 -0.017 0.000 0.992 52 D CA 1.585 55.571 54.000 -0.023 0.000 0.833 52 D CB -0.347 40.441 40.800 -0.019 0.000 0.954 52 D HN 0.101 nan 8.370 nan 0.000 0.455 53 A N 1.020 123.834 122.820 -0.010 0.000 1.877 53 A HA -0.125 4.196 4.320 0.002 0.000 0.216 53 A C 2.597 180.182 177.584 0.002 0.000 1.186 53 A CA 1.078 53.115 52.037 -0.001 0.000 0.620 53 A CB -0.777 18.227 19.000 0.006 0.000 0.822 53 A HN 0.112 nan 8.150 nan 0.000 0.443 54 V N 0.006 119.919 119.914 -0.002 0.000 2.295 54 V HA -0.273 3.849 4.120 0.002 0.000 0.246 54 V C 2.643 178.729 176.094 -0.013 0.000 1.049 54 V CA 2.050 64.349 62.300 -0.002 0.000 1.024 54 V CB -0.642 31.172 31.823 -0.016 0.000 0.648 54 V HN 0.504 nan 8.190 nan 0.000 0.447 55 M N 0.367 119.951 119.600 -0.027 0.000 2.296 55 M HA -0.014 4.468 4.480 0.002 0.000 0.265 55 M C 2.158 178.439 176.300 -0.030 0.000 1.064 55 M CA 1.745 57.023 55.300 -0.037 0.000 1.109 55 M CB -1.737 30.834 32.600 -0.049 0.000 1.396 55 M HN 0.428 nan 8.290 nan 0.000 0.430 56 G N -0.105 108.682 108.800 -0.022 0.000 2.539 56 G HA2 -0.110 3.851 3.960 0.002 0.000 0.215 56 G HA3 -0.110 3.851 3.960 0.002 0.000 0.215 56 G C 0.848 175.737 174.900 -0.018 0.000 1.141 56 G CA -0.229 44.858 45.100 -0.021 0.000 0.806 56 G HN 0.427 nan 8.290 nan 0.000 0.533 57 N N 1.816 120.511 118.700 -0.008 0.000 2.374 57 N HA 0.002 4.743 4.740 0.002 0.000 0.269 57 N C -1.105 174.386 175.510 -0.032 0.000 1.310 57 N CA -0.822 52.224 53.050 -0.007 0.000 0.877 57 N CB 1.704 40.209 38.487 0.030 0.000 1.096 57 N HN 0.087 nan 8.380 nan 0.000 0.484 58 P HA -0.085 nan 4.420 nan 0.000 0.223 58 P C 0.695 177.921 177.300 -0.123 0.000 1.151 58 P CA 1.051 64.109 63.100 -0.070 0.000 0.787 58 P CB 0.440 32.102 31.700 -0.064 0.000 0.788 59 K N -0.318 119.949 120.400 -0.221 0.000 2.228 59 K HA 0.002 4.323 4.320 0.002 0.000 0.202 59 K C 2.052 178.415 176.600 -0.394 0.000 1.051 59 K CA 0.639 56.628 56.287 -0.497 0.000 0.960 59 K CB -0.327 31.608 32.500 -0.942 0.000 0.743 59 K HN -0.010 nan 8.250 nan 0.000 0.458 60 V N 1.692 121.557 119.914 -0.082 0.000 2.307 60 V HA -0.249 3.872 4.120 0.002 0.000 0.245 60 V C 2.003 178.139 176.094 0.070 0.000 1.045 60 V CA 1.724 64.106 62.300 0.137 0.000 1.024 60 V CB -0.273 31.607 31.823 0.095 0.000 0.651 60 V HN 0.265 nan 8.190 nan 0.000 0.449 61 K N 0.126 120.528 120.400 0.004 0.000 2.057 61 K HA -0.127 4.194 4.320 0.002 0.000 0.207 61 K C 2.279 178.885 176.600 0.009 0.000 1.049 61 K CA 1.507 57.791 56.287 -0.005 0.000 0.931 61 K CB -0.442 32.044 32.500 -0.023 0.000 0.714 61 K HN 0.472 nan 8.250 nan 0.000 0.440 62 A N 0.640 123.459 122.820 -0.003 0.000 1.902 62 A HA -0.221 4.100 4.320 0.002 0.000 0.217 62 A C 1.949 179.590 177.584 0.094 0.000 1.181 62 A CA 1.825 53.872 52.037 0.018 0.000 0.623 62 A CB -0.712 18.274 19.000 -0.022 0.000 0.818 62 A HN 0.369 nan 8.150 nan 0.000 0.443 63 H N -0.374 118.726 119.070 0.050 0.000 2.428 63 H HA 0.052 4.610 4.556 0.002 0.000 0.296 63 H C 2.111 177.514 175.328 0.126 0.000 1.062 63 H CA 1.368 57.512 56.048 0.160 0.000 1.350 63 H CB -0.487 29.503 29.762 0.380 0.000 1.403 63 H HN 0.340 nan 8.280 nan 0.000 0.533 64 G N 0.416 109.231 108.800 0.025 0.000 2.418 64 G HA2 -0.334 3.627 3.960 0.002 0.000 0.217 64 G HA3 -0.334 3.627 3.960 0.002 0.000 0.217 64 G C 1.726 176.603 174.900 -0.039 0.000 1.158 64 G CA 0.840 45.914 45.100 -0.044 0.000 0.771 64 G HN 0.458 nan 8.290 nan 0.000 0.545 65 K N 0.402 120.798 120.400 -0.007 0.000 2.063 65 K HA -0.103 4.219 4.320 0.002 0.000 0.208 65 K C 2.437 179.057 176.600 0.032 0.000 1.048 65 K CA 1.634 57.930 56.287 0.015 0.000 0.928 65 K CB -0.194 32.318 32.500 0.019 0.000 0.713 65 K HN 0.243 nan 8.250 nan 0.000 0.442 66 K N 0.013 120.421 120.400 0.014 0.000 2.026 66 K HA -0.113 4.208 4.320 0.002 0.000 0.208 66 K C 1.942 178.554 176.600 0.021 0.000 1.048 66 K CA 1.544 57.849 56.287 0.030 0.000 0.929 66 K CB -0.058 32.472 32.500 0.050 0.000 0.713 66 K HN -0.012 nan 8.250 nan 0.000 0.439 67 V N 1.051 120.914 119.914 -0.085 0.000 2.287 67 V HA -0.257 3.865 4.120 0.002 0.000 0.248 67 V C 2.133 178.301 176.094 0.124 0.000 1.053 67 V CA 1.564 63.854 62.300 -0.016 0.000 1.027 67 V CB -0.347 31.415 31.823 -0.101 0.000 0.646 67 V HN 0.265 nan 8.190 nan 0.000 0.447 68 L N 0.714 122.011 121.223 0.122 0.000 2.201 68 L HA 0.017 4.358 4.340 0.002 0.000 0.212 68 L C 2.444 179.513 176.870 0.332 0.000 1.105 68 L CA 1.936 56.931 54.840 0.259 0.000 0.775 68 L CB -1.281 40.908 42.059 0.216 0.000 0.913 68 L HN 0.343 nan 8.230 nan 0.000 0.440 69 G N -1.000 107.930 108.800 0.217 0.000 2.446 69 G HA2 -0.312 3.650 3.960 0.002 0.000 0.217 69 G HA3 -0.312 3.650 3.960 0.002 0.000 0.217 69 G C 1.694 176.719 174.900 0.209 0.000 1.168 69 G CA 0.866 46.085 45.100 0.199 0.000 0.771 69 G HN 0.503 nan 8.290 nan 0.000 0.551 70 A N 0.075 123.023 122.820 0.213 0.000 1.902 70 A HA 0.080 4.402 4.320 0.002 0.000 0.217 70 A C 2.204 179.973 177.584 0.309 0.000 1.181 70 A CA 1.512 53.692 52.037 0.239 0.000 0.623 70 A CB -0.561 18.618 19.000 0.299 0.000 0.818 70 A HN 0.360 nan 8.150 nan 0.000 0.443 71 F N 1.057 121.118 119.950 0.185 0.000 2.126 71 F HA -0.194 4.335 4.527 0.002 0.000 0.299 71 F C 2.717 178.511 175.800 -0.010 0.000 1.096 71 F CA 1.927 59.999 58.000 0.120 0.000 1.255 71 F CB -0.182 38.852 39.000 0.057 0.000 0.997 71 F HN 0.208 nan 8.300 nan 0.000 0.479 72 S N 0.050 115.900 115.700 0.250 0.000 2.370 72 S HA -0.239 4.232 4.470 0.002 0.000 0.226 72 S C 1.580 176.185 174.600 0.008 0.000 1.033 72 S CA 1.617 59.898 58.200 0.134 0.000 1.011 72 S CB -0.488 62.948 63.200 0.393 0.000 0.852 72 S HN 0.431 nan 8.310 nan 0.000 0.457 73 D N 0.934 121.350 120.400 0.028 0.000 2.149 73 D HA -0.053 4.589 4.640 0.002 0.000 0.198 73 D C 2.115 178.377 176.300 -0.064 0.000 0.990 73 D CA 1.224 55.216 54.000 -0.014 0.000 0.839 73 D CB -0.863 39.863 40.800 -0.124 0.000 0.948 73 D HN 0.467 nan 8.370 nan 0.000 0.460 74 G N 0.685 109.350 108.800 -0.225 0.000 2.422 74 G HA2 -0.200 3.762 3.960 0.002 0.000 0.218 74 G HA3 -0.200 3.762 3.960 0.002 0.000 0.218 74 G C 1.674 176.452 174.900 -0.203 0.000 1.146 74 G CA 0.252 45.190 45.100 -0.270 0.000 0.769 74 G HN 0.286 nan 8.290 nan 0.000 0.547 75 L N 0.458 121.512 121.223 -0.282 0.000 2.362 75 L HA 0.055 4.397 4.340 0.002 0.000 0.219 75 L C 2.832 179.592 176.870 -0.184 0.000 1.134 75 L CA 0.699 55.366 54.840 -0.288 0.000 0.807 75 L CB -0.146 41.656 42.059 -0.428 0.000 0.927 75 L HN 0.318 nan 8.230 nan 0.000 0.447 76 A N -1.818 120.921 122.820 -0.136 0.000 2.345 76 A HA 0.070 4.391 4.320 0.002 0.000 0.225 76 A C 0.631 177.948 177.584 -0.445 0.000 1.243 76 A CA 0.060 51.962 52.037 -0.225 0.000 0.875 76 A CB -0.464 18.416 19.000 -0.201 0.000 0.929 76 A HN 0.450 nan 8.150 nan 0.000 0.502 77 H N -1.254 117.713 119.070 -0.171 0.000 2.750 77 H HA 0.323 4.880 4.556 0.002 0.000 0.252 77 H C 1.096 176.331 175.328 -0.154 0.000 1.176 77 H CA -0.334 55.614 56.048 -0.166 0.000 0.987 77 H CB 0.122 29.753 29.762 -0.219 0.000 1.810 77 H HN 0.261 nan 8.280 nan 0.000 0.630 78 L N 0.156 121.329 121.223 -0.083 0.000 2.197 78 L HA -0.202 4.139 4.340 0.002 0.000 0.215 78 L C 1.056 177.887 176.870 -0.064 0.000 1.095 78 L CA 1.300 56.085 54.840 -0.091 0.000 0.764 78 L CB 0.009 41.996 42.059 -0.120 0.000 0.897 78 L HN 0.391 nan 8.230 nan 0.000 0.436 79 D N -0.570 119.796 120.400 -0.057 0.000 2.340 79 D HA -0.027 4.614 4.640 0.002 0.000 0.220 79 D C 0.456 176.737 176.300 -0.031 0.000 1.039 79 D CA 0.554 54.528 54.000 -0.043 0.000 0.866 79 D CB 0.057 40.829 40.800 -0.046 0.000 0.913 79 D HN 0.204 nan 8.370 nan 0.000 0.523 80 N N 0.159 118.844 118.700 -0.025 0.000 2.605 80 N HA 0.050 4.791 4.740 0.002 0.000 0.265 80 N C 0.869 176.350 175.510 -0.048 0.000 1.625 80 N CA -0.048 52.983 53.050 -0.031 0.000 0.862 80 N CB -0.198 38.279 38.487 -0.017 0.000 1.415 80 N HN -0.128 nan 8.380 nan 0.000 0.513 81 L N -0.037 121.164 121.223 -0.037 0.000 2.079 81 L HA -0.165 4.176 4.340 0.002 0.000 0.210 81 L C 2.002 178.892 176.870 0.033 0.000 1.081 81 L CA 1.169 56.014 54.840 0.008 0.000 0.752 81 L CB -0.139 41.952 42.059 0.054 0.000 0.896 81 L HN 0.256 nan 8.230 nan 0.000 0.433 82 K N 0.179 120.557 120.400 -0.037 0.000 2.032 82 K HA -0.132 4.189 4.320 0.002 0.000 0.209 82 K C 2.065 178.645 176.600 -0.033 0.000 1.048 82 K CA 1.563 57.806 56.287 -0.074 0.000 0.927 82 K CB -0.669 31.688 32.500 -0.238 0.000 0.712 82 K HN 0.345 nan 8.250 nan 0.000 0.441 83 G N -1.004 107.758 108.800 -0.063 0.000 2.402 83 G HA2 -0.203 3.758 3.960 0.002 0.000 0.216 83 G HA3 -0.203 3.758 3.960 0.002 0.000 0.216 83 G C 1.523 176.345 174.900 -0.129 0.000 1.162 83 G CA 1.220 46.281 45.100 -0.065 0.000 0.777 83 G HN 0.274 nan 8.290 nan 0.000 0.539 84 T N 0.270 114.682 114.554 -0.238 0.000 2.929 84 T HA 0.005 4.357 4.350 0.002 0.000 0.271 84 T C 1.254 175.630 174.700 -0.539 0.000 1.085 84 T CA 0.715 62.516 62.100 -0.498 0.000 1.125 84 T CB -0.202 68.231 68.868 -0.726 0.000 0.874 84 T HN 0.224 nan 8.240 nan 0.000 0.494 85 F N -0.211 119.663 119.950 -0.128 0.000 2.706 85 F HA 0.543 5.072 4.527 0.003 0.000 0.313 85 F C 1.849 177.623 175.800 -0.042 0.000 1.096 85 F CA -0.957 56.984 58.000 -0.099 0.000 1.219 85 F CB -0.459 38.462 39.000 -0.132 0.000 1.051 85 F HN 0.032 nan 8.300 nan 0.000 0.568 86 A N 0.440 123.332 122.820 0.120 0.000 1.884 86 A HA -0.313 4.009 4.320 0.002 0.000 0.219 86 A C 2.425 180.070 177.584 0.101 0.000 1.197 86 A CA 3.002 55.108 52.037 0.114 0.000 0.637 86 A CB -1.378 17.667 19.000 0.074 0.000 0.827 86 A HN 0.405 nan 8.150 nan 0.000 0.450 87 T N -2.676 111.921 114.554 0.073 0.000 2.746 87 T HA -0.102 4.250 4.350 0.002 0.000 0.267 87 T C 1.680 176.437 174.700 0.095 0.000 1.039 87 T CA 1.523 63.660 62.100 0.063 0.000 1.142 87 T CB -0.402 68.488 68.868 0.037 0.000 0.866 87 T HN 0.079 nan 8.240 nan 0.000 0.444 88 L N 1.492 122.806 121.223 0.152 0.000 2.141 88 L HA 0.117 4.458 4.340 0.002 0.000 0.209 88 L C 2.949 179.975 176.870 0.259 0.000 1.094 88 L CA 1.270 56.248 54.840 0.229 0.000 0.763 88 L CB -1.474 40.760 42.059 0.292 0.000 0.908 88 L HN 0.450 nan 8.230 nan 0.000 0.437 89 S N -0.766 115.034 115.700 0.165 0.000 2.355 89 S HA -0.183 4.289 4.470 0.002 0.000 0.222 89 S C 1.882 176.509 174.600 0.044 0.000 1.031 89 S CA 1.300 59.595 58.200 0.158 0.000 0.993 89 S CB -0.005 63.299 63.200 0.174 0.000 0.859 89 S HN 0.498 nan 8.310 nan 0.000 0.453 90 E N 0.247 120.462 120.200 0.024 0.000 2.085 90 E HA -0.185 4.167 4.350 0.002 0.000 0.194 90 E C 2.063 178.613 176.600 -0.082 0.000 0.994 90 E CA 1.487 57.860 56.400 -0.045 0.000 0.801 90 E CB -0.274 29.430 29.700 0.007 0.000 0.743 90 E HN 0.414 nan 8.360 nan 0.000 0.453 91 L N 0.178 121.384 121.223 -0.029 0.000 2.056 91 L HA -0.157 4.185 4.340 0.002 0.000 0.207 91 L C 1.915 178.688 176.870 -0.162 0.000 1.078 91 L CA 1.937 56.719 54.840 -0.097 0.000 0.749 91 L CB -0.301 41.699 42.059 -0.097 0.000 0.901 91 L HN 0.101 nan 8.230 nan 0.000 0.433 92 H N -2.288 116.753 119.070 -0.048 0.000 2.421 92 H HA -0.170 4.387 4.556 0.002 0.000 0.298 92 H C 2.331 177.588 175.328 -0.119 0.000 1.087 92 H CA 1.816 57.875 56.048 0.019 0.000 1.330 92 H CB -0.250 29.692 29.762 0.300 0.000 1.388 92 H HN 0.548 nan 8.280 nan 0.000 0.526 93 C N 0.038 119.116 119.300 -0.370 0.000 2.602 93 C HA -0.047 4.414 4.460 0.002 0.000 0.282 93 C C 2.179 176.971 174.990 -0.330 0.000 1.313 93 C CA 0.762 59.364 59.018 -0.693 0.000 1.699 93 C CB -0.324 26.556 27.740 -1.433 0.000 2.124 93 C HN 0.529 nan 8.230 nan 0.000 0.509 94 D N 0.313 120.547 120.400 -0.276 0.000 2.137 94 D HA -0.028 4.613 4.640 0.002 0.000 0.202 94 D C 2.130 178.299 176.300 -0.218 0.000 0.970 94 D CA 1.170 55.084 54.000 -0.143 0.000 0.837 94 D CB -0.268 40.504 40.800 -0.046 0.000 0.981 94 D HN 0.387 nan 8.370 nan 0.000 0.475 95 K N -0.224 120.006 120.400 -0.283 0.000 2.168 95 K HA 0.230 4.551 4.320 0.002 0.000 0.201 95 K C 1.981 178.244 176.600 -0.561 0.000 1.049 95 K CA 0.308 56.403 56.287 -0.321 0.000 0.974 95 K CB 0.194 32.581 32.500 -0.187 0.000 0.792 95 K HN 0.020 nan 8.250 nan 0.000 0.463 96 L N -0.263 120.658 121.223 -0.502 0.000 2.463 96 L HA 0.097 4.439 4.340 0.002 0.000 0.219 96 L C -0.384 176.323 176.870 -0.270 0.000 1.088 96 L CA -0.044 54.569 54.840 -0.378 0.000 0.849 96 L CB -0.191 41.700 42.059 -0.280 0.000 1.012 96 L HN 0.356 nan 8.230 nan 0.000 0.468 97 H N -0.829 118.260 119.070 0.030 0.000 2.748 97 H HA -0.102 4.455 4.556 0.002 0.000 0.322 97 H C -0.389 175.030 175.328 0.151 0.000 1.208 97 H CA 0.116 56.224 56.048 0.100 0.000 1.151 97 H CB -2.255 27.575 29.762 0.113 0.000 1.505 97 H HN 0.054 nan 8.280 nan 0.000 0.429 98 V N 1.405 121.371 119.914 0.087 0.000 2.406 98 V HA 0.046 4.167 4.120 0.002 0.000 0.272 98 V C 1.030 177.052 176.094 -0.121 0.000 1.043 98 V CA -0.612 61.541 62.300 -0.246 0.000 0.915 98 V CB 1.792 33.361 31.823 -0.424 0.000 0.988 98 V HN 0.323 nan 8.190 nan 0.000 0.466 99 D N 7.664 128.005 120.400 -0.099 0.000 2.472 99 D HA 0.074 4.715 4.640 0.002 0.000 0.248 99 D C -1.490 174.493 176.300 -0.529 0.000 1.174 99 D CA -1.636 52.256 54.000 -0.181 0.000 0.883 99 D CB 1.775 42.561 40.800 -0.025 0.000 1.149 99 D HN 0.232 nan 8.370 nan 0.000 0.488 100 P HA -0.145 nan 4.420 nan 0.000 0.221 100 P C 0.942 177.909 177.300 -0.556 0.000 1.145 100 P CA 0.778 63.337 63.100 -0.901 0.000 0.795 100 P CB 0.265 31.616 31.700 -0.582 0.000 0.775 101 E N 0.313 120.316 120.200 -0.329 0.000 2.267 101 E HA -0.201 4.151 4.350 0.002 0.000 0.197 101 E C 1.427 177.921 176.600 -0.177 0.000 0.998 101 E CA 1.421 57.717 56.400 -0.174 0.000 0.830 101 E CB -1.097 28.547 29.700 -0.093 0.000 0.751 101 E HN 0.286 nan 8.360 nan 0.000 0.491 102 N N -1.100 117.421 118.700 -0.297 0.000 2.244 102 N HA -0.092 4.649 4.740 0.002 0.000 0.183 102 N C 1.027 176.453 175.510 -0.141 0.000 1.016 102 N CA 1.048 53.962 53.050 -0.227 0.000 0.866 102 N CB -0.152 38.169 38.487 -0.276 0.000 0.980 102 N HN 0.133 nan 8.380 nan 0.000 0.430 103 F N 1.247 121.133 119.950 -0.107 0.000 2.134 103 F HA -0.035 4.494 4.527 0.002 0.000 0.299 103 F C 2.187 177.942 175.800 -0.074 0.000 1.097 103 F CA 0.893 58.827 58.000 -0.111 0.000 1.264 103 F CB -0.667 38.241 39.000 -0.154 0.000 1.001 103 F HN -0.046 nan 8.300 nan 0.000 0.479 104 R N 0.115 120.670 120.500 0.092 0.000 2.081 104 R HA -0.120 4.222 4.340 0.002 0.000 0.235 104 R C 2.277 178.573 176.300 -0.007 0.000 1.131 104 R CA 1.190 57.313 56.100 0.039 0.000 0.960 104 R CB -0.703 29.602 30.300 0.008 0.000 0.856 104 R HN 0.296 nan 8.270 nan 0.000 0.436 105 L N 0.281 121.456 121.223 -0.081 0.000 2.012 105 L HA -0.214 4.127 4.340 0.002 0.000 0.210 105 L C 2.372 179.207 176.870 -0.059 0.000 1.073 105 L CA 0.832 55.556 54.840 -0.192 0.000 0.748 105 L CB -0.483 41.344 42.059 -0.387 0.000 0.891 105 L HN 0.203 nan 8.230 nan 0.000 0.431 106 L N 0.378 121.603 121.223 0.003 0.000 2.046 106 L HA -0.095 4.246 4.340 0.002 0.000 0.208 106 L C 2.388 179.276 176.870 0.030 0.000 1.077 106 L CA 2.165 57.028 54.840 0.038 0.000 0.747 106 L CB -1.306 40.798 42.059 0.076 0.000 0.896 106 L HN 0.164 nan 8.230 nan 0.000 0.432 107 G N -0.611 108.222 108.800 0.054 0.000 2.491 107 G HA2 -0.359 3.602 3.960 0.002 0.000 0.218 107 G HA3 -0.359 3.602 3.960 0.002 0.000 0.218 107 G C 1.492 176.432 174.900 0.066 0.000 1.180 107 G CA 0.954 46.097 45.100 0.072 0.000 0.774 107 G HN 0.460 nan 8.290 nan 0.000 0.562 108 N N 0.314 119.056 118.700 0.069 0.000 2.084 108 N HA -0.101 4.640 4.740 0.002 0.000 0.190 108 N C 2.385 177.942 175.510 0.079 0.000 1.030 108 N CA 1.241 54.342 53.050 0.086 0.000 0.849 108 N CB -0.667 37.876 38.487 0.092 0.000 1.012 108 N HN 0.198 nan 8.380 nan 0.000 0.423 109 V N 1.605 121.567 119.914 0.080 0.000 2.332 109 V HA -0.193 3.928 4.120 0.002 0.000 0.248 109 V C 2.404 178.494 176.094 -0.006 0.000 1.055 109 V CA 1.099 63.435 62.300 0.060 0.000 1.038 109 V CB -0.610 31.256 31.823 0.072 0.000 0.651 109 V HN 0.213 nan 8.190 nan 0.000 0.450 110 L N 0.134 121.340 121.223 -0.029 0.000 2.043 110 L HA -0.148 4.194 4.340 0.002 0.000 0.212 110 L C 2.345 179.155 176.870 -0.099 0.000 1.075 110 L CA 1.915 56.701 54.840 -0.091 0.000 0.752 110 L CB -0.669 41.296 42.059 -0.156 0.000 0.891 110 L HN 0.136 nan 8.230 nan 0.000 0.432 111 V N -1.299 118.594 119.914 -0.036 0.000 2.427 111 V HA -0.313 3.808 4.120 0.002 0.000 0.248 111 V C 2.591 178.607 176.094 -0.131 0.000 1.051 111 V CA 1.742 64.018 62.300 -0.041 0.000 1.048 111 V CB -0.569 31.337 31.823 0.140 0.000 0.666 111 V HN 0.652 nan 8.190 nan 0.000 0.456 112 C N -1.089 118.183 119.300 -0.046 0.000 2.435 112 C HA -0.061 4.400 4.460 0.002 0.000 0.279 112 C C 2.704 177.652 174.990 -0.070 0.000 1.321 112 C CA 0.507 59.506 59.018 -0.032 0.000 1.752 112 C CB -0.691 27.058 27.740 0.016 0.000 1.959 112 C HN 0.428 nan 8.230 nan 0.000 0.500 113 V N 1.065 120.921 119.914 -0.098 0.000 2.307 113 V HA -0.193 3.929 4.120 0.002 0.000 0.245 113 V C 2.368 178.396 176.094 -0.111 0.000 1.045 113 V CA 1.798 64.043 62.300 -0.091 0.000 1.024 113 V CB -0.575 31.185 31.823 -0.105 0.000 0.651 113 V HN 0.543 nan 8.190 nan 0.000 0.449 114 L N 0.069 121.142 121.223 -0.250 0.000 2.079 114 L HA -0.211 4.130 4.340 0.002 0.000 0.210 114 L C 2.677 179.333 176.870 -0.357 0.000 1.081 114 L CA 1.638 56.293 54.840 -0.308 0.000 0.752 114 L CB -0.822 40.857 42.059 -0.633 0.000 0.896 114 L HN 0.387 nan 8.230 nan 0.000 0.433 115 A N -0.645 121.846 122.820 -0.547 0.000 1.873 115 A HA -0.272 4.050 4.320 0.002 0.000 0.215 115 A C 2.103 179.685 177.584 -0.002 0.000 1.186 115 A CA 1.701 53.596 52.037 -0.236 0.000 0.616 115 A CB -0.860 18.098 19.000 -0.070 0.000 0.823 115 A HN 0.505 nan 8.150 nan 0.000 0.442 116 H N -1.906 117.108 119.070 -0.093 0.000 2.387 116 H HA -0.197 4.360 4.556 0.002 0.000 0.299 116 H C 2.187 177.445 175.328 -0.117 0.000 1.099 116 H CA 2.137 58.136 56.048 -0.083 0.000 1.315 116 H CB -0.084 29.620 29.762 -0.097 0.000 1.380 116 H HN 0.603 nan 8.280 nan 0.000 0.513 117 H N -1.036 118.006 119.070 -0.048 0.000 2.343 117 H HA -0.076 4.481 4.556 0.002 0.000 0.303 117 H C 1.242 176.344 175.328 -0.377 0.000 1.068 117 H CA 1.615 57.492 56.048 -0.284 0.000 1.359 117 H CB 0.001 29.420 29.762 -0.571 0.000 1.402 117 H HN 0.389 nan 8.280 nan 0.000 0.515 118 F N 0.088 120.105 119.950 0.112 0.000 2.776 118 F HA 0.167 4.695 4.527 0.002 0.000 0.300 118 F C 2.007 177.859 175.800 0.087 0.000 1.116 118 F CA 0.542 58.601 58.000 0.099 0.000 1.375 118 F CB -0.121 38.945 39.000 0.110 0.000 1.109 118 F HN 0.286 nan 8.300 nan 0.000 0.585 119 G N 1.213 110.126 108.800 0.189 0.000 2.685 119 G HA2 -0.455 3.506 3.960 0.002 0.000 0.329 119 G HA3 -0.455 3.506 3.960 0.002 0.000 0.329 119 G C 1.491 176.495 174.900 0.174 0.000 1.271 119 G CA 0.871 46.045 45.100 0.123 0.000 1.003 119 G HN 0.279 nan 8.290 nan 0.000 0.549 120 K N 0.422 120.894 120.400 0.120 0.000 2.107 120 K HA -0.202 4.120 4.320 0.002 0.000 0.211 120 K C 2.437 179.114 176.600 0.129 0.000 1.049 120 K CA 1.911 58.261 56.287 0.105 0.000 0.927 120 K CB -0.214 32.331 32.500 0.076 0.000 0.714 120 K HN 0.629 nan 8.250 nan 0.000 0.452 121 E N -0.225 120.080 120.200 0.176 0.000 2.338 121 E HA -0.124 4.228 4.350 0.002 0.000 0.197 121 E C -0.034 176.670 176.600 0.174 0.000 1.007 121 E CA 0.161 56.655 56.400 0.156 0.000 0.849 121 E CB 0.109 29.921 29.700 0.186 0.000 0.774 121 E HN 0.107 nan 8.360 nan 0.000 0.506 122 F N 2.306 122.308 119.950 0.087 0.000 2.606 122 F HA 0.107 4.635 4.527 0.002 0.000 0.347 122 F C 0.208 176.045 175.800 0.062 0.000 1.207 122 F CA -0.406 57.633 58.000 0.066 0.000 1.306 122 F CB -0.309 38.753 39.000 0.103 0.000 1.657 122 F HN -0.211 nan 8.300 nan 0.000 0.606 123 T N 1.482 115.953 114.554 -0.138 0.000 2.813 123 T HA 0.224 4.575 4.350 0.002 0.000 0.297 123 T C -1.589 172.977 174.700 -0.223 0.000 1.036 123 T CA -1.513 60.515 62.100 -0.121 0.000 1.044 123 T CB 1.244 70.071 68.868 -0.068 0.000 0.993 123 T HN 0.154 nan 8.240 nan 0.000 0.535 124 P HA -0.055 nan 4.420 nan 0.000 0.216 124 P C -1.454 175.772 177.300 -0.123 0.000 1.157 124 P CA 1.410 64.448 63.100 -0.103 0.000 0.880 124 P CB -1.256 30.419 31.700 -0.042 0.000 0.791 125 P HA -0.105 nan 4.420 nan 0.000 0.215 125 P C 1.666 178.891 177.300 -0.125 0.000 1.153 125 P CA 1.061 64.106 63.100 -0.091 0.000 0.853 125 P CB -0.494 31.165 31.700 -0.068 0.000 0.788 126 V N -0.019 119.781 119.914 -0.190 0.000 2.358 126 V HA -0.259 3.863 4.120 0.002 0.000 0.246 126 V C 2.764 178.688 176.094 -0.283 0.000 1.047 126 V CA 1.879 64.056 62.300 -0.204 0.000 1.035 126 V CB -1.239 30.437 31.823 -0.245 0.000 0.658 126 V HN 0.191 nan 8.190 nan 0.000 0.452 127 Q N 0.252 119.707 119.800 -0.575 0.000 2.030 127 Q HA -0.254 4.088 4.340 0.002 0.000 0.204 127 Q C 2.303 178.299 176.000 -0.007 0.000 0.986 127 Q CA 2.270 57.829 55.803 -0.407 0.000 0.843 127 Q CB -0.366 28.220 28.738 -0.254 0.000 0.904 127 Q HN 0.588 nan 8.270 nan 0.000 0.420 128 A N 1.022 123.816 122.820 -0.043 0.000 1.903 128 A HA -0.270 4.051 4.320 0.002 0.000 0.219 128 A C 2.333 179.922 177.584 0.010 0.000 1.191 128 A CA 2.388 54.424 52.037 -0.001 0.000 0.638 128 A CB -1.289 17.694 19.000 -0.028 0.000 0.823 128 A HN 0.637 nan 8.150 nan 0.000 0.451 129 A N -2.104 120.702 122.820 -0.023 0.000 1.898 129 A HA -0.054 4.267 4.320 0.002 0.000 0.216 129 A C 2.086 179.638 177.584 -0.055 0.000 1.181 129 A CA 1.556 53.548 52.037 -0.075 0.000 0.620 129 A CB -0.744 18.170 19.000 -0.142 0.000 0.819 129 A HN 0.593 nan 8.150 nan 0.000 0.442 130 Y N 0.160 120.498 120.300 0.065 0.000 2.352 130 Y HA -0.154 4.398 4.550 0.002 0.000 0.292 130 Y C 2.721 178.710 175.900 0.148 0.000 1.136 130 Y CA 1.499 59.694 58.100 0.159 0.000 1.227 130 Y CB 0.019 38.669 38.460 0.316 0.000 0.991 130 Y HN 0.314 nan 8.280 nan 0.000 0.545 131 Q N 0.345 120.290 119.800 0.241 0.000 2.119 131 Q HA -0.167 4.174 4.340 0.002 0.000 0.201 131 Q C 1.989 178.058 176.000 0.115 0.000 0.972 131 Q CA 1.277 57.184 55.803 0.173 0.000 0.847 131 Q CB -0.197 28.616 28.738 0.126 0.000 0.903 131 Q HN 0.490 nan 8.270 nan 0.000 0.433 132 K N -0.124 120.316 120.400 0.067 0.000 2.057 132 K HA -0.057 4.264 4.320 0.002 0.000 0.206 132 K C 2.216 178.825 176.600 0.015 0.000 1.050 132 K CA 0.958 57.260 56.287 0.024 0.000 0.935 132 K CB -0.005 32.482 32.500 -0.023 0.000 0.715 132 K HN -0.035 nan 8.250 nan 0.000 0.439 133 V N 0.984 120.903 119.914 0.008 0.000 2.255 133 V HA -0.244 3.877 4.120 0.002 0.000 0.247 133 V C 2.245 178.373 176.094 0.058 0.000 1.051 133 V CA 1.533 63.822 62.300 -0.018 0.000 1.018 133 V CB -0.314 31.480 31.823 -0.049 0.000 0.641 133 V HN 0.119 nan 8.190 nan 0.000 0.445 134 V N 0.014 120.046 119.914 0.197 0.000 2.282 134 V HA -0.325 3.796 4.120 0.002 0.000 0.249 134 V C 2.646 178.809 176.094 0.114 0.000 1.057 134 V CA 2.373 64.816 62.300 0.238 0.000 1.032 134 V CB -0.838 31.133 31.823 0.247 0.000 0.645 134 V HN 0.589 nan 8.190 nan 0.000 0.447 135 A N -0.356 122.511 122.820 0.078 0.000 1.930 135 A HA -0.040 4.282 4.320 0.002 0.000 0.217 135 A C 2.368 179.957 177.584 0.008 0.000 1.175 135 A CA 1.796 53.860 52.037 0.045 0.000 0.627 135 A CB -1.107 17.920 19.000 0.044 0.000 0.815 135 A HN 0.557 nan 8.150 nan 0.000 0.443 136 G N -0.469 108.325 108.800 -0.009 0.000 2.404 136 G HA2 -0.098 3.864 3.960 0.002 0.000 0.215 136 G HA3 -0.098 3.864 3.960 0.002 0.000 0.215 136 G C 1.511 176.363 174.900 -0.080 0.000 1.174 136 G CA 1.205 46.283 45.100 -0.037 0.000 0.780 136 G HN 0.295 nan 8.290 nan 0.000 0.537 137 V N 1.662 121.501 119.914 -0.125 0.000 2.287 137 V HA -0.173 3.949 4.120 0.002 0.000 0.248 137 V C 3.340 179.244 176.094 -0.316 0.000 1.053 137 V CA 2.132 64.264 62.300 -0.280 0.000 1.027 137 V CB -0.929 30.703 31.823 -0.319 0.000 0.646 137 V HN 0.482 nan 8.190 nan 0.000 0.447 138 A N 0.227 122.957 122.820 -0.150 0.000 1.877 138 A HA -0.278 4.043 4.320 0.002 0.000 0.216 138 A C 2.052 179.597 177.584 -0.066 0.000 1.186 138 A CA 2.326 54.306 52.037 -0.096 0.000 0.620 138 A CB -0.893 18.138 19.000 0.052 0.000 0.822 138 A HN 0.695 nan 8.150 nan 0.000 0.443 139 N N -0.063 118.617 118.700 -0.032 0.000 2.166 139 N HA -0.060 4.682 4.740 0.002 0.000 0.186 139 N C 1.894 177.411 175.510 0.011 0.000 1.019 139 N CA 0.899 53.954 53.050 0.010 0.000 0.856 139 N CB -0.215 38.281 38.487 0.016 0.000 0.993 139 N HN 0.515 nan 8.380 nan 0.000 0.426 140 A N 1.042 123.827 122.820 -0.059 0.000 1.930 140 A HA -0.026 4.296 4.320 0.002 0.000 0.217 140 A C 2.057 179.618 177.584 -0.039 0.000 1.175 140 A CA 0.842 52.862 52.037 -0.028 0.000 0.627 140 A CB -0.498 18.508 19.000 0.011 0.000 0.815 140 A HN 0.186 nan 8.150 nan 0.000 0.443 141 L N -1.062 119.997 121.223 -0.272 0.000 2.291 141 L HA -0.086 4.256 4.340 0.002 0.000 0.214 141 L C 2.668 179.579 176.870 0.068 0.000 1.120 141 L CA 0.748 55.361 54.840 -0.380 0.000 0.799 141 L CB -0.179 41.141 42.059 -1.232 0.000 0.925 141 L HN 0.448 nan 8.230 nan 0.000 0.446 142 A N -2.065 120.846 122.820 0.151 0.000 2.195 142 A HA -0.116 4.205 4.320 0.002 0.000 0.210 142 A C 2.059 179.842 177.584 0.332 0.000 1.165 142 A CA 0.127 52.299 52.037 0.225 0.000 0.806 142 A CB -0.621 18.399 19.000 0.032 0.000 0.847 142 A HN 0.402 nan 8.150 nan 0.000 0.482 143 H N 0.763 119.934 119.070 0.169 0.000 2.319 143 H HA -0.091 4.466 4.556 0.002 0.000 0.297 143 H C 0.547 175.978 175.328 0.172 0.000 1.097 143 H CA 1.592 57.722 56.048 0.136 0.000 1.285 143 H CB 0.225 30.041 29.762 0.089 0.000 1.368 143 H HN 0.187 nan 8.280 nan 0.000 0.495 144 K N 0.800 121.299 120.400 0.165 0.000 2.504 144 K HA 0.011 4.332 4.320 0.002 0.000 0.199 144 K C -0.566 176.075 176.600 0.069 0.000 1.028 144 K CA -0.167 56.161 56.287 0.068 0.000 1.164 144 K CB -0.576 31.981 32.500 0.094 0.000 0.877 144 K HN 0.253 nan 8.250 nan 0.000 0.508 145 Y N 1.694 121.987 120.300 -0.011 0.000 2.411 145 Y HA 0.015 4.567 4.550 0.003 0.000 0.333 145 Y C 1.171 177.038 175.900 -0.056 0.000 1.186 145 Y CA 0.129 58.184 58.100 -0.075 0.000 1.381 145 Y CB 0.434 38.877 38.460 -0.028 0.000 1.273 145 Y HN 0.304 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.129 119.070 0.099 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.082 56.048 0.056 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496