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 1bhn_1_E DATA FIRST_RESID 2 DATA SEQUENCE ANSERTFIAI KPDGVQRGLI GEIIKRFEQK GFRLVAMKFM RASEDLLKEH DATA SEQUENCE YIDLKDRPFF AGLVKYMHSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVESAEKEIA LWFHPEELVN YKSCAQNWIY DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.019 19.000 0.031 0.000 0.831 3 N N 0.971 119.637 118.700 -0.057 0.000 2.609 3 N HA 0.034 4.772 4.740 -0.003 0.000 0.190 3 N C 0.977 176.405 175.510 -0.138 0.000 1.157 3 N CA 1.480 54.428 53.050 -0.171 0.000 0.918 3 N CB 0.059 38.300 38.487 -0.409 0.000 0.978 3 N HN 0.398 nan 8.380 nan 0.000 0.448 4 S N -0.893 114.766 115.700 -0.068 0.000 2.666 4 S HA 0.066 4.534 4.470 -0.003 0.000 0.239 4 S C 0.393 174.982 174.600 -0.019 0.000 1.031 4 S CA -0.502 57.669 58.200 -0.049 0.000 1.015 4 S CB 1.011 64.178 63.200 -0.055 0.000 0.981 4 S HN 0.360 nan 8.310 nan 0.000 0.547 5 E N 1.800 121.998 120.200 -0.004 0.000 2.425 5 E HA 0.189 4.537 4.350 -0.003 0.000 0.258 5 E C -0.178 176.417 176.600 -0.009 0.000 1.151 5 E CA 0.322 56.723 56.400 0.001 0.000 0.958 5 E CB 0.486 30.195 29.700 0.016 0.000 0.968 5 E HN 0.175 nan 8.360 nan 0.000 0.451 6 R N 0.594 121.090 120.500 -0.008 0.000 2.739 6 R HA 0.446 4.784 4.340 -0.003 0.000 0.271 6 R C -1.270 175.035 176.300 0.010 0.000 1.010 6 R CA -0.694 55.401 56.100 -0.008 0.000 0.897 6 R CB 2.341 32.634 30.300 -0.012 0.000 1.236 6 R HN 0.524 nan 8.270 nan 0.000 0.466 7 T N 0.367 114.936 114.554 0.025 0.000 2.883 7 T HA 0.518 4.866 4.350 -0.003 0.000 0.301 7 T C -1.851 172.918 174.700 0.116 0.000 1.158 7 T CA -0.569 61.568 62.100 0.063 0.000 1.007 7 T CB 0.971 69.853 68.868 0.022 0.000 1.186 7 T HN 0.347 nan 8.240 nan 0.000 0.499 8 F N 5.403 125.355 119.950 0.003 0.000 2.391 8 F HA 0.680 5.205 4.527 -0.003 0.000 0.359 8 F C -1.073 174.746 175.800 0.031 0.000 1.122 8 F CA -1.432 56.560 58.000 -0.013 0.000 1.120 8 F CB 0.390 39.384 39.000 -0.011 0.000 1.142 8 F HN 0.301 nan 8.300 nan 0.000 0.483 9 I N 6.231 126.448 120.570 -0.589 0.000 2.362 9 I HA 0.516 4.684 4.170 -0.003 0.000 0.289 9 I C -0.169 175.410 176.117 -0.896 0.000 0.994 9 I CA -0.969 59.982 61.300 -0.582 0.000 1.158 9 I CB 0.724 38.473 38.000 -0.419 0.000 1.315 9 I HN 0.726 nan 8.210 nan 0.000 0.451 10 A N 7.722 130.071 122.820 -0.784 0.000 2.355 10 A HA 0.816 5.134 4.320 -0.003 0.000 0.317 10 A C -0.480 176.982 177.584 -0.203 0.000 1.094 10 A CA -0.568 51.124 52.037 -0.576 0.000 0.764 10 A CB 1.089 19.731 19.000 -0.597 0.000 1.230 10 A HN 0.588 nan 8.150 nan 0.000 0.448 11 I N 2.697 123.203 120.570 -0.106 0.000 2.331 11 I HA 0.201 4.369 4.170 -0.003 0.000 0.292 11 I C 0.290 176.412 176.117 0.009 0.000 0.998 11 I CA -0.444 60.844 61.300 -0.019 0.000 1.267 11 I CB 1.372 39.370 38.000 -0.004 0.000 1.386 11 I HN 0.681 nan 8.210 nan 0.000 0.476 12 K N 7.051 127.475 120.400 0.041 0.000 2.120 12 K HA 0.223 4.541 4.320 -0.003 0.000 0.245 12 K C -1.625 175.010 176.600 0.058 0.000 1.024 12 K CA -1.372 54.938 56.287 0.038 0.000 0.906 12 K CB 0.264 32.815 32.500 0.085 0.000 1.051 12 K HN 0.255 nan 8.250 nan 0.000 0.491 13 P HA -0.223 nan 4.420 nan 0.000 0.218 13 P C 0.572 177.948 177.300 0.127 0.000 1.148 13 P CA 1.416 64.559 63.100 0.071 0.000 0.822 13 P CB -0.015 31.700 31.700 0.024 0.000 0.784 14 D N -0.777 119.743 120.400 0.200 0.000 2.264 14 D HA -0.068 4.570 4.640 -0.003 0.000 0.208 14 D C 1.928 178.289 176.300 0.102 0.000 0.966 14 D CA 1.438 55.549 54.000 0.185 0.000 0.864 14 D CB -1.231 39.703 40.800 0.222 0.000 0.933 14 D HN 0.220 nan 8.370 nan 0.000 0.499 15 G N 0.208 109.057 108.800 0.081 0.000 2.796 15 G HA2 0.113 4.071 3.960 -0.003 0.000 0.210 15 G HA3 0.113 4.071 3.960 -0.003 0.000 0.210 15 G C 1.664 176.561 174.900 -0.006 0.000 1.146 15 G CA 0.185 45.297 45.100 0.021 0.000 0.779 15 G HN 0.258 nan 8.290 nan 0.000 0.535 16 V N 0.019 119.950 119.914 0.028 0.000 2.426 16 V HA -0.060 4.058 4.120 -0.003 0.000 0.242 16 V C 2.704 178.807 176.094 0.014 0.000 1.036 16 V CA 1.004 63.312 62.300 0.012 0.000 1.044 16 V CB -0.129 31.748 31.823 0.090 0.000 0.688 16 V HN 0.181 nan 8.190 nan 0.000 0.462 17 Q N 0.884 120.710 119.800 0.044 0.000 2.248 17 Q HA -0.139 4.199 4.340 -0.003 0.000 0.208 17 Q C 1.347 177.352 176.000 0.008 0.000 0.984 17 Q CA 1.209 57.032 55.803 0.034 0.000 0.875 17 Q CB -0.192 28.577 28.738 0.052 0.000 0.910 17 Q HN 0.609 nan 8.270 nan 0.000 0.433 18 R N 0.149 120.645 120.500 -0.007 0.000 3.311 18 R HA 0.270 4.608 4.340 -0.003 0.000 0.332 18 R C 0.530 176.785 176.300 -0.076 0.000 1.317 18 R CA 0.110 56.190 56.100 -0.032 0.000 1.192 18 R CB -0.082 30.204 30.300 -0.024 0.000 1.454 18 R HN 0.063 nan 8.270 nan 0.000 0.605 19 G N 1.507 110.265 108.800 -0.070 0.000 2.332 19 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.275 19 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.275 19 G C 0.387 175.201 174.900 -0.143 0.000 0.825 19 G CA 0.469 45.513 45.100 -0.094 0.000 1.070 19 G HN 0.506 nan 8.290 nan 0.000 0.470 20 L N -0.414 120.707 121.223 -0.170 0.000 3.062 20 L HA 0.370 4.708 4.340 -0.003 0.000 0.255 20 L C 1.953 178.718 176.870 -0.175 0.000 1.274 20 L CA -0.495 54.187 54.840 -0.262 0.000 1.047 20 L CB 0.087 41.949 42.059 -0.328 0.000 1.402 20 L HN 0.353 nan 8.230 nan 0.000 0.550 21 I N -0.142 120.356 120.570 -0.120 0.000 2.260 21 I HA -0.048 4.120 4.170 -0.003 0.000 0.237 21 I C 2.591 178.687 176.117 -0.035 0.000 1.075 21 I CA 1.300 62.553 61.300 -0.077 0.000 1.376 21 I CB -0.408 37.523 38.000 -0.114 0.000 1.107 21 I HN 0.349 nan 8.210 nan 0.000 0.420 22 G N 0.511 109.288 108.800 -0.039 0.000 2.503 22 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.221 22 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.221 22 G C 1.559 176.475 174.900 0.025 0.000 1.131 22 G CA 0.850 45.952 45.100 0.003 0.000 0.756 22 G HN 0.257 nan 8.290 nan 0.000 0.572 23 E N 0.403 120.596 120.200 -0.012 0.000 2.047 23 E HA -0.021 4.327 4.350 -0.003 0.000 0.191 23 E C 2.706 179.339 176.600 0.055 0.000 0.987 23 E CA 0.463 56.868 56.400 0.009 0.000 0.799 23 E CB -0.311 29.316 29.700 -0.123 0.000 0.752 23 E HN 0.534 nan 8.360 nan 0.000 0.449 24 I N 0.726 121.312 120.570 0.027 0.000 2.286 24 I HA -0.230 3.938 4.170 -0.003 0.000 0.248 24 I C 2.387 178.617 176.117 0.188 0.000 1.115 24 I CA 0.857 62.221 61.300 0.108 0.000 1.392 24 I CB -0.219 37.827 38.000 0.076 0.000 1.065 24 I HN 0.042 nan 8.210 nan 0.000 0.418 25 I N 0.703 121.369 120.570 0.159 0.000 2.353 25 I HA -0.263 3.905 4.170 -0.003 0.000 0.248 25 I C 2.592 178.827 176.117 0.198 0.000 1.119 25 I CA 1.160 62.607 61.300 0.245 0.000 1.417 25 I CB -0.306 37.846 38.000 0.254 0.000 1.078 25 I HN 0.200 nan 8.210 nan 0.000 0.421 26 K N 0.967 121.449 120.400 0.137 0.000 2.147 26 K HA -0.156 4.162 4.320 -0.003 0.000 0.205 26 K C 2.298 178.926 176.600 0.046 0.000 1.049 26 K CA 0.910 57.257 56.287 0.099 0.000 0.936 26 K CB 0.099 32.642 32.500 0.071 0.000 0.722 26 K HN 0.127 nan 8.250 nan 0.000 0.446 27 R N 0.070 120.590 120.500 0.034 0.000 2.083 27 R HA -0.154 4.184 4.340 -0.003 0.000 0.237 27 R C 2.224 178.375 176.300 -0.248 0.000 1.137 27 R CA 1.563 57.602 56.100 -0.101 0.000 0.951 27 R CB -0.884 29.349 30.300 -0.111 0.000 0.851 27 R HN 0.253 nan 8.270 nan 0.000 0.434 28 F N 1.631 121.374 119.950 -0.344 0.000 2.102 28 F HA -0.136 4.389 4.527 -0.003 0.000 0.298 28 F C 2.454 178.058 175.800 -0.327 0.000 1.105 28 F CA 1.356 58.986 58.000 -0.617 0.000 1.239 28 F CB -0.655 37.297 39.000 -1.747 0.000 0.991 28 F HN 0.124 nan 8.300 nan 0.000 0.474 29 E N 0.272 120.486 120.200 0.022 0.000 2.153 29 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 29 E C 2.031 178.670 176.600 0.066 0.000 0.988 29 E CA 1.349 57.858 56.400 0.181 0.000 0.811 29 E CB -0.547 29.297 29.700 0.240 0.000 0.746 29 E HN 0.648 nan 8.360 nan 0.000 0.466 30 Q N 1.104 120.894 119.800 -0.017 0.000 2.331 30 Q HA -0.032 4.306 4.340 -0.003 0.000 0.203 30 Q C 1.862 177.795 176.000 -0.113 0.000 0.944 30 Q CA 0.771 56.547 55.803 -0.046 0.000 0.892 30 Q CB -0.120 28.585 28.738 -0.055 0.000 0.983 30 Q HN -0.061 nan 8.270 nan 0.000 0.482 31 K N 1.693 121.981 120.400 -0.187 0.000 2.097 31 K HA -0.077 4.241 4.320 -0.003 0.000 0.206 31 K C 1.111 177.511 176.600 -0.333 0.000 1.049 31 K CA 1.809 57.902 56.287 -0.323 0.000 0.933 31 K CB -0.529 31.693 32.500 -0.463 0.000 0.717 31 K HN 0.463 nan 8.250 nan 0.000 0.442 32 G N -1.076 107.620 108.800 -0.175 0.000 2.131 32 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.201 32 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.201 32 G C -0.239 174.728 174.900 0.111 0.000 1.000 32 G CA -0.135 44.940 45.100 -0.043 0.000 0.680 32 G HN 0.128 nan 8.290 nan 0.000 0.514 33 F N 0.841 120.889 119.950 0.164 0.000 2.410 33 F HA 0.572 5.098 4.527 -0.003 0.000 0.334 33 F C 1.203 177.304 175.800 0.503 0.000 1.134 33 F CA -1.026 57.151 58.000 0.296 0.000 1.227 33 F CB 0.772 39.929 39.000 0.262 0.000 1.194 33 F HN 0.156 nan 8.300 nan 0.000 0.571 34 R N 3.445 124.323 120.500 0.631 0.000 2.349 34 R HA 0.386 4.724 4.340 -0.003 0.000 0.299 34 R C -1.054 175.386 176.300 0.232 0.000 1.027 34 R CA -0.633 55.699 56.100 0.385 0.000 0.958 34 R CB 0.729 31.075 30.300 0.076 0.000 1.047 34 R HN 0.785 nan 8.270 nan 0.000 0.468 35 L N 5.925 127.163 121.223 0.025 0.000 2.281 35 L HA 0.149 4.487 4.340 -0.003 0.000 0.285 35 L C 0.168 176.913 176.870 -0.209 0.000 1.074 35 L CA -0.254 54.203 54.840 -0.639 0.000 0.817 35 L CB 1.525 43.210 42.059 -0.623 0.000 1.168 35 L HN 0.651 nan 8.230 nan 0.000 0.434 36 V N 5.040 124.738 119.914 -0.361 0.000 2.922 36 V HA 0.370 4.488 4.120 -0.003 0.000 0.242 36 V C 0.548 176.529 176.094 -0.187 0.000 1.094 36 V CA 0.885 63.093 62.300 -0.153 0.000 1.106 36 V CB 0.764 32.498 31.823 -0.148 0.000 0.799 36 V HN 0.844 nan 8.190 nan 0.000 0.474 37 A N 0.098 122.717 122.820 -0.335 0.000 2.566 37 A HA 0.825 5.143 4.320 -0.003 0.000 0.297 37 A C -1.124 176.342 177.584 -0.197 0.000 1.059 37 A CA -0.290 51.591 52.037 -0.259 0.000 0.691 37 A CB 1.939 20.595 19.000 -0.573 0.000 1.282 37 A HN 0.156 nan 8.150 nan 0.000 0.401 38 M N 2.188 121.836 119.600 0.080 0.000 2.471 38 M HA 0.610 5.088 4.480 -0.003 0.000 0.284 38 M C -2.026 174.431 176.300 0.262 0.000 1.203 38 M CA -0.409 55.002 55.300 0.185 0.000 0.915 38 M CB 2.234 34.837 32.600 0.006 0.000 1.734 38 M HN 0.906 nan 8.290 nan 0.000 0.485 39 K N 2.436 123.011 120.400 0.292 0.000 2.562 39 K HA 0.376 4.694 4.320 -0.003 0.000 0.267 39 K C -2.231 174.520 176.600 0.251 0.000 0.938 39 K CA -0.783 55.628 56.287 0.207 0.000 0.840 39 K CB 1.718 34.283 32.500 0.109 0.000 1.390 39 K HN 0.498 nan 8.250 nan 0.000 0.428 40 F N 4.405 124.380 119.950 0.041 0.000 2.412 40 F HA 0.547 5.072 4.527 -0.003 0.000 0.348 40 F C -0.493 175.318 175.800 0.019 0.000 1.102 40 F CA -0.121 57.897 58.000 0.029 0.000 1.196 40 F CB 0.674 39.684 39.000 0.017 0.000 1.144 40 F HN 0.773 nan 8.300 nan 0.000 0.541 41 M N 4.121 123.446 119.600 -0.459 0.000 2.918 41 M HA 0.335 4.813 4.480 -0.003 0.000 0.272 41 M C -1.420 174.683 176.300 -0.329 0.000 1.082 41 M CA -0.834 54.204 55.300 -0.436 0.000 0.799 41 M CB 1.214 33.715 32.600 -0.165 0.000 1.659 41 M HN 0.476 nan 8.290 nan 0.000 0.533 42 R N 1.310 121.650 120.500 -0.268 0.000 2.298 42 R HA 0.825 5.162 4.340 -0.003 0.000 0.310 42 R C -0.870 175.390 176.300 -0.067 0.000 1.068 42 R CA 0.082 56.076 56.100 -0.177 0.000 0.957 42 R CB 0.855 31.023 30.300 -0.220 0.000 1.003 42 R HN 0.961 nan 8.270 nan 0.000 0.454 43 A N 3.488 126.323 122.820 0.025 0.000 2.309 43 A HA 0.325 4.643 4.320 -0.003 0.000 0.298 43 A C -0.329 177.352 177.584 0.162 0.000 1.165 43 A CA -0.645 51.411 52.037 0.032 0.000 0.821 43 A CB 0.899 19.912 19.000 0.022 0.000 1.102 43 A HN 0.867 nan 8.150 nan 0.000 0.500 44 S N 2.199 117.881 115.700 -0.029 0.000 2.537 44 S HA 0.057 4.525 4.470 -0.003 0.000 0.286 44 S C 0.964 175.446 174.600 -0.197 0.000 1.299 44 S CA -0.316 57.825 58.200 -0.098 0.000 1.067 44 S CB 0.702 63.802 63.200 -0.166 0.000 0.864 44 S HN 0.788 nan 8.310 nan 0.000 0.494 45 E N 2.510 122.492 120.200 -0.363 0.000 2.055 45 E HA -0.259 4.089 4.350 -0.003 0.000 0.209 45 E C 1.057 177.562 176.600 -0.160 0.000 1.036 45 E CA 1.919 58.133 56.400 -0.309 0.000 0.849 45 E CB -0.287 29.220 29.700 -0.322 0.000 0.767 45 E HN 0.771 nan 8.360 nan 0.000 0.461 46 D N 0.602 120.922 120.400 -0.133 0.000 2.403 46 D HA -0.121 4.517 4.640 -0.003 0.000 0.227 46 D C 1.913 178.139 176.300 -0.125 0.000 0.995 46 D CA 0.356 54.304 54.000 -0.087 0.000 0.928 46 D CB 0.021 40.776 40.800 -0.074 0.000 0.887 46 D HN 0.121 nan 8.370 nan 0.000 0.529 47 L N 0.281 121.390 121.223 -0.190 0.000 2.168 47 L HA 0.041 4.378 4.340 -0.003 0.000 0.203 47 L C 2.006 178.732 176.870 -0.241 0.000 1.078 47 L CA 1.096 55.745 54.840 -0.319 0.000 0.780 47 L CB -0.652 41.130 42.059 -0.461 0.000 0.939 47 L HN -0.083 nan 8.230 nan 0.000 0.451 48 L N 0.066 121.208 121.223 -0.135 0.000 1.988 48 L HA -0.166 4.172 4.340 -0.003 0.000 0.207 48 L C 2.614 179.565 176.870 0.135 0.000 1.071 48 L CA 1.520 56.378 54.840 0.031 0.000 0.744 48 L CB -0.806 41.275 42.059 0.036 0.000 0.893 48 L HN 0.221 nan 8.230 nan 0.000 0.433 49 K N 0.256 120.704 120.400 0.080 0.000 2.218 49 K HA -0.275 4.043 4.320 -0.003 0.000 0.205 49 K C 1.866 178.644 176.600 0.298 0.000 1.046 49 K CA 1.905 58.347 56.287 0.258 0.000 0.933 49 K CB -0.320 32.364 32.500 0.306 0.000 0.728 49 K HN 0.339 nan 8.250 nan 0.000 0.454 50 E N 1.120 121.401 120.200 0.135 0.000 2.112 50 E HA -0.187 4.161 4.350 -0.003 0.000 0.190 50 E C 1.981 178.640 176.600 0.098 0.000 0.979 50 E CA 0.980 57.431 56.400 0.084 0.000 0.814 50 E CB -0.149 29.544 29.700 -0.013 0.000 0.762 50 E HN 0.487 nan 8.360 nan 0.000 0.460 51 H N -1.680 117.376 119.070 -0.023 0.000 2.462 51 H HA -0.052 4.502 4.556 -0.004 0.000 0.292 51 H C 0.451 175.698 175.328 -0.136 0.000 1.049 51 H CA 1.496 57.496 56.048 -0.080 0.000 1.334 51 H CB 0.102 29.790 29.762 -0.124 0.000 1.404 51 H HN 0.218 nan 8.280 nan 0.000 0.544 52 Y N -0.819 119.654 120.300 0.287 0.000 2.555 52 Y HA 0.110 4.658 4.550 -0.003 0.000 0.259 52 Y C 1.663 177.728 175.900 0.276 0.000 1.179 52 Y CA -0.180 58.076 58.100 0.260 0.000 1.230 52 Y CB -0.139 38.477 38.460 0.260 0.000 1.146 52 Y HN 0.231 nan 8.280 nan 0.000 0.526 53 I N 0.695 121.446 120.570 0.301 0.000 2.181 53 I HA -0.497 3.671 4.170 -0.003 0.000 0.240 53 I C 1.889 178.068 176.117 0.104 0.000 1.006 53 I CA 2.232 63.648 61.300 0.194 0.000 1.284 53 I CB -0.206 37.846 38.000 0.088 0.000 0.990 53 I HN 0.229 nan 8.210 nan 0.000 0.408 54 D N 1.323 121.778 120.400 0.092 0.000 2.205 54 D HA -0.243 4.395 4.640 -0.003 0.000 0.190 54 D C 1.713 178.017 176.300 0.007 0.000 1.002 54 D CA 2.478 56.506 54.000 0.047 0.000 0.848 54 D CB -0.931 39.911 40.800 0.071 0.000 0.975 54 D HN 0.640 nan 8.370 nan 0.000 0.449 55 L N -0.269 120.986 121.223 0.052 0.000 2.930 55 L HA 0.230 4.568 4.340 -0.003 0.000 0.250 55 L C 1.615 178.448 176.870 -0.062 0.000 1.320 55 L CA -0.057 54.760 54.840 -0.038 0.000 1.163 55 L CB -0.330 41.625 42.059 -0.173 0.000 1.542 55 L HN -0.150 nan 8.230 nan 0.000 0.428 56 K N 0.340 120.595 120.400 -0.241 0.000 2.283 56 K HA -0.152 4.166 4.320 -0.003 0.000 0.202 56 K C 0.673 176.852 176.600 -0.701 0.000 1.048 56 K CA 1.517 57.329 56.287 -0.792 0.000 0.948 56 K CB 0.317 32.529 32.500 -0.481 0.000 0.742 56 K HN 0.539 nan 8.250 nan 0.000 0.458 57 D N -0.033 120.174 120.400 -0.321 0.000 2.320 57 D HA -0.015 4.622 4.640 -0.003 0.000 0.228 57 D C 0.217 176.444 176.300 -0.122 0.000 0.978 57 D CA 0.341 54.223 54.000 -0.197 0.000 0.905 57 D CB -0.057 40.669 40.800 -0.124 0.000 1.051 57 D HN -0.058 nan 8.370 nan 0.000 0.471 58 R N 1.779 122.204 120.500 -0.126 0.000 2.730 58 R HA -0.098 4.240 4.340 -0.003 0.000 0.327 58 R C -1.615 174.637 176.300 -0.079 0.000 0.825 58 R CA -0.448 55.581 56.100 -0.118 0.000 1.130 58 R CB 0.366 30.480 30.300 -0.309 0.000 0.883 58 R HN 0.045 nan 8.270 nan 0.000 0.407 59 P HA -0.337 nan 4.420 nan 0.000 0.233 59 P C 0.774 178.184 177.300 0.183 0.000 1.141 59 P CA 2.082 65.258 63.100 0.126 0.000 0.951 59 P CB -0.377 31.405 31.700 0.138 0.000 0.778 60 F N -2.099 117.903 119.950 0.087 0.000 2.134 60 F HA -0.139 4.386 4.527 -0.003 0.000 0.299 60 F C 2.152 178.003 175.800 0.084 0.000 1.097 60 F CA 0.550 58.590 58.000 0.066 0.000 1.264 60 F CB -1.806 37.218 39.000 0.041 0.000 1.001 60 F HN -0.138 nan 8.300 nan 0.000 0.479 61 F N 2.103 121.924 119.950 -0.214 0.000 2.184 61 F HA -0.457 4.068 4.527 -0.004 0.000 0.292 61 F C 2.607 178.389 175.800 -0.029 0.000 1.154 61 F CA 2.598 60.495 58.000 -0.171 0.000 1.288 61 F CB -1.247 37.665 39.000 -0.146 0.000 0.915 61 F HN 0.166 nan 8.300 nan 0.000 0.540 62 A N 0.004 122.936 122.820 0.187 0.000 1.915 62 A HA -0.262 4.056 4.320 -0.003 0.000 0.220 62 A C 2.428 180.008 177.584 -0.006 0.000 1.198 62 A CA 2.553 54.627 52.037 0.063 0.000 0.647 62 A CB -1.959 17.128 19.000 0.146 0.000 0.825 62 A HN 0.768 nan 8.150 nan 0.000 0.456 63 G N -0.970 107.863 108.800 0.055 0.000 2.443 63 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.219 63 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.219 63 G C 1.391 176.355 174.900 0.106 0.000 1.131 63 G CA 1.043 46.189 45.100 0.076 0.000 0.775 63 G HN 0.476 nan 8.290 nan 0.000 0.547 64 L N 1.345 122.603 121.223 0.058 0.000 2.012 64 L HA -0.062 4.276 4.340 -0.003 0.000 0.210 64 L C 2.953 179.792 176.870 -0.052 0.000 1.073 64 L CA 1.627 56.481 54.840 0.024 0.000 0.748 64 L CB -0.848 41.117 42.059 -0.156 0.000 0.891 64 L HN 0.132 nan 8.230 nan 0.000 0.431 65 V N 0.135 119.944 119.914 -0.175 0.000 2.237 65 V HA -0.289 3.829 4.120 -0.003 0.000 0.245 65 V C 2.648 178.734 176.094 -0.013 0.000 1.046 65 V CA 2.176 64.371 62.300 -0.175 0.000 1.007 65 V CB -1.187 30.423 31.823 -0.355 0.000 0.638 65 V HN 0.511 nan 8.190 nan 0.000 0.445 66 K N -0.306 120.107 120.400 0.021 0.000 2.063 66 K HA -0.256 4.062 4.320 -0.003 0.000 0.208 66 K C 2.363 179.059 176.600 0.160 0.000 1.048 66 K CA 2.223 58.571 56.287 0.102 0.000 0.928 66 K CB -0.434 32.116 32.500 0.084 0.000 0.713 66 K HN 0.574 nan 8.250 nan 0.000 0.442 67 Y N 1.374 121.695 120.300 0.036 0.000 2.133 67 Y HA -0.162 4.386 4.550 -0.003 0.000 0.287 67 Y C 2.100 178.036 175.900 0.060 0.000 1.134 67 Y CA 1.574 59.697 58.100 0.038 0.000 1.133 67 Y CB -0.575 37.898 38.460 0.022 0.000 0.987 67 Y HN -0.029 nan 8.280 nan 0.000 0.502 68 M N -0.153 119.270 119.600 -0.295 0.000 2.337 68 M HA -0.222 4.256 4.480 -0.003 0.000 0.261 68 M C 1.916 178.146 176.300 -0.118 0.000 1.067 68 M CA 1.916 56.989 55.300 -0.378 0.000 1.074 68 M CB -1.485 31.053 32.600 -0.103 0.000 1.395 68 M HN 0.550 nan 8.290 nan 0.000 0.431 69 H N -0.001 119.009 119.070 -0.099 0.000 2.525 69 H HA 0.055 4.609 4.556 -0.003 0.000 0.275 69 H C 1.843 177.151 175.328 -0.034 0.000 0.984 69 H CA 1.336 57.351 56.048 -0.056 0.000 1.264 69 H CB 0.231 29.967 29.762 -0.042 0.000 1.432 69 H HN 0.351 nan 8.280 nan 0.000 0.549 70 S N -1.224 114.429 115.700 -0.077 0.000 2.488 70 S HA 0.062 4.530 4.470 -0.003 0.000 0.246 70 S C 1.174 175.716 174.600 -0.097 0.000 0.992 70 S CA 0.560 58.721 58.200 -0.065 0.000 0.963 70 S CB -0.206 63.029 63.200 0.060 0.000 0.754 70 S HN 0.624 nan 8.310 nan 0.000 0.519 71 G N 0.517 109.244 108.800 -0.121 0.000 2.523 71 G HA2 0.513 4.471 3.960 -0.003 0.000 0.291 71 G HA3 0.513 4.471 3.960 -0.003 0.000 0.291 71 G C -3.537 171.317 174.900 -0.077 0.000 1.450 71 G CA -1.212 43.841 45.100 -0.077 0.000 0.790 71 G HN 0.015 nan 8.290 nan 0.000 0.496 72 P HA 0.404 nan 4.420 nan 0.000 0.270 72 P C 0.186 177.556 177.300 0.117 0.000 1.223 72 P CA -0.081 62.971 63.100 -0.079 0.000 0.785 72 P CB 1.363 32.936 31.700 -0.212 0.000 0.923 73 V N -1.172 118.818 119.914 0.127 0.000 3.155 73 V HA 0.699 4.817 4.120 -0.003 0.000 0.313 73 V C -0.716 175.578 176.094 0.334 0.000 1.162 73 V CA -1.042 61.373 62.300 0.192 0.000 1.048 73 V CB 2.010 33.881 31.823 0.080 0.000 1.092 73 V HN 0.221 nan 8.190 nan 0.000 0.447 74 V N 1.305 121.337 119.914 0.198 0.000 2.409 74 V HA 0.863 4.981 4.120 -0.003 0.000 0.291 74 V C 0.338 176.470 176.094 0.063 0.000 1.020 74 V CA 0.045 62.453 62.300 0.180 0.000 0.848 74 V CB 1.020 32.900 31.823 0.094 0.000 0.990 74 V HN 1.409 nan 8.190 nan 0.000 0.430 75 A N 7.085 129.996 122.820 0.152 0.000 2.318 75 A HA 1.002 5.320 4.320 -0.003 0.000 0.317 75 A C -0.505 177.286 177.584 0.346 0.000 1.159 75 A CA -0.521 51.649 52.037 0.221 0.000 0.799 75 A CB 1.072 20.381 19.000 0.516 0.000 1.194 75 A HN 0.857 nan 8.150 nan 0.000 0.479 76 M N 1.339 120.963 119.600 0.040 0.000 2.716 76 M HA 0.725 5.203 4.480 -0.003 0.000 0.278 76 M C -1.345 174.828 176.300 -0.212 0.000 1.281 76 M CA -0.949 54.285 55.300 -0.111 0.000 0.814 76 M CB 2.261 34.702 32.600 -0.265 0.000 1.719 76 M HN 0.253 nan 8.290 nan 0.000 0.457 77 V N 0.378 120.011 119.914 -0.467 0.000 2.851 77 V HA 0.556 4.673 4.120 -0.003 0.000 0.307 77 V C -2.162 173.618 176.094 -0.524 0.000 1.129 77 V CA -0.420 61.666 62.300 -0.357 0.000 0.932 77 V CB 2.327 33.914 31.823 -0.393 0.000 1.024 77 V HN 0.877 nan 8.190 nan 0.000 0.426 78 W N 1.983 123.185 121.300 -0.164 0.000 2.839 78 W HA 0.681 5.340 4.660 -0.003 0.000 0.334 78 W C -0.227 176.212 176.519 -0.134 0.000 1.064 78 W CA -0.449 56.820 57.345 -0.128 0.000 1.236 78 W CB 1.453 30.828 29.460 -0.142 0.000 1.405 78 W HN 0.559 nan 8.180 nan 0.000 0.478 79 E N 2.018 122.310 120.200 0.153 0.000 2.158 79 E HA 0.741 5.089 4.350 -0.003 0.000 0.271 79 E C -0.105 176.600 176.600 0.176 0.000 0.911 79 E CA -0.478 55.971 56.400 0.081 0.000 0.767 79 E CB 1.373 31.091 29.700 0.029 0.000 1.120 79 E HN 0.707 nan 8.360 nan 0.000 0.405 80 G N 2.499 111.360 108.800 0.102 0.000 2.451 80 G HA2 0.232 4.190 3.960 -0.003 0.000 0.292 80 G HA3 0.232 4.190 3.960 -0.003 0.000 0.292 80 G C -1.512 173.569 174.900 0.302 0.000 1.427 80 G CA -1.010 44.313 45.100 0.372 0.000 0.792 80 G HN 0.509 nan 8.290 nan 0.000 0.498 81 L N 1.603 123.108 121.223 0.470 0.000 2.742 81 L HA 0.292 4.630 4.340 -0.003 0.000 0.275 81 L C 1.019 178.093 176.870 0.340 0.000 1.141 81 L CA 0.824 55.871 54.840 0.344 0.000 0.987 81 L CB -1.459 40.910 42.059 0.517 0.000 1.319 81 L HN 0.754 nan 8.230 nan 0.000 0.478 82 N N 1.769 120.584 118.700 0.190 0.000 3.002 82 N HA -0.199 4.539 4.740 -0.003 0.000 0.229 82 N C 1.113 176.683 175.510 0.100 0.000 0.927 82 N CA 0.887 54.026 53.050 0.150 0.000 0.980 82 N CB -1.096 37.487 38.487 0.159 0.000 1.077 82 N HN 0.540 nan 8.380 nan 0.000 0.572 83 V N -0.645 119.228 119.914 -0.069 0.000 2.353 83 V HA -0.342 3.776 4.120 -0.003 0.000 0.260 83 V C 2.382 178.385 176.094 -0.152 0.000 1.091 83 V CA 2.636 64.662 62.300 -0.457 0.000 1.088 83 V CB -1.100 30.335 31.823 -0.646 0.000 0.672 83 V HN 0.208 nan 8.190 nan 0.000 0.455 84 V N -0.758 119.129 119.914 -0.045 0.000 2.261 84 V HA -0.208 3.910 4.120 -0.003 0.000 0.246 84 V C 2.708 178.814 176.094 0.020 0.000 1.047 84 V CA 2.219 64.519 62.300 -0.001 0.000 1.015 84 V CB -0.734 31.100 31.823 0.018 0.000 0.642 84 V HN 0.435 nan 8.190 nan 0.000 0.446 85 K N 0.038 120.460 120.400 0.036 0.000 2.001 85 K HA -0.121 4.197 4.320 -0.003 0.000 0.208 85 K C 2.277 178.910 176.600 0.055 0.000 1.048 85 K CA 1.964 58.277 56.287 0.044 0.000 0.932 85 K CB -0.804 31.729 32.500 0.055 0.000 0.715 85 K HN 0.475 nan 8.250 nan 0.000 0.437 86 T N 0.155 114.767 114.554 0.095 0.000 2.833 86 T HA -0.104 4.244 4.350 -0.003 0.000 0.269 86 T C 1.750 176.516 174.700 0.111 0.000 1.054 86 T CA 1.447 63.628 62.100 0.136 0.000 1.135 86 T CB -0.285 68.773 68.868 0.316 0.000 0.869 86 T HN 0.456 nan 8.240 nan 0.000 0.466 87 G N 0.830 109.686 108.800 0.094 0.000 2.448 87 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.218 87 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.218 87 G C 1.746 176.693 174.900 0.078 0.000 1.135 87 G CA 0.016 45.185 45.100 0.114 0.000 0.784 87 G HN 0.378 nan 8.290 nan 0.000 0.543 88 R N -0.310 120.214 120.500 0.040 0.000 2.100 88 R HA 0.087 4.425 4.340 -0.003 0.000 0.220 88 R C 2.623 178.926 176.300 0.006 0.000 1.091 88 R CA 0.606 56.717 56.100 0.019 0.000 0.986 88 R CB -0.355 29.951 30.300 0.010 0.000 0.888 88 R HN 0.275 nan 8.270 nan 0.000 0.444 89 V N 1.652 121.567 119.914 0.003 0.000 2.332 89 V HA -0.268 3.850 4.120 -0.003 0.000 0.248 89 V C 2.258 178.327 176.094 -0.041 0.000 1.055 89 V CA 1.805 64.096 62.300 -0.014 0.000 1.038 89 V CB -0.345 31.472 31.823 -0.011 0.000 0.651 89 V HN 0.321 nan 8.190 nan 0.000 0.450 90 M N -1.275 118.285 119.600 -0.067 0.000 2.476 90 M HA -0.080 4.398 4.480 -0.003 0.000 0.262 90 M C 1.937 178.188 176.300 -0.082 0.000 1.079 90 M CA 1.301 56.519 55.300 -0.137 0.000 1.104 90 M CB -0.273 32.125 32.600 -0.337 0.000 1.409 90 M HN 0.249 nan 8.290 nan 0.000 0.467 91 L N -0.469 120.745 121.223 -0.015 0.000 2.102 91 L HA 0.270 4.608 4.340 -0.003 0.000 0.202 91 L C 1.278 178.158 176.870 0.017 0.000 1.076 91 L CA 1.645 56.506 54.840 0.034 0.000 0.761 91 L CB -0.562 41.524 42.059 0.045 0.000 0.921 91 L HN 0.435 nan 8.230 nan 0.000 0.444 92 G N -1.092 107.709 108.800 0.003 0.000 2.396 92 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.254 92 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.254 92 G C -0.987 173.916 174.900 0.006 0.000 1.248 92 G CA -0.666 44.432 45.100 -0.003 0.000 1.033 92 G HN 0.046 nan 8.290 nan 0.000 0.502 93 E N 0.250 120.453 120.200 0.005 0.000 2.360 93 E HA 0.299 4.647 4.350 -0.003 0.000 0.269 93 E C 1.343 177.954 176.600 0.018 0.000 1.022 93 E CA 0.315 56.721 56.400 0.010 0.000 0.887 93 E CB 1.079 30.782 29.700 0.005 0.000 0.990 93 E HN 0.499 nan 8.360 nan 0.000 0.426 94 T N 2.090 116.658 114.554 0.023 0.000 2.620 94 T HA -0.196 4.152 4.350 -0.003 0.000 0.267 94 T C 0.948 175.659 174.700 0.019 0.000 1.044 94 T CA 1.371 63.491 62.100 0.034 0.000 1.161 94 T CB -0.193 68.703 68.868 0.046 0.000 0.862 94 T HN 0.340 nan 8.240 nan 0.000 0.438 95 N N 1.722 120.423 118.700 0.001 0.000 2.416 95 N HA 0.082 4.820 4.740 -0.003 0.000 0.265 95 N C -2.154 173.354 175.510 -0.004 0.000 1.195 95 N CA -1.877 51.166 53.050 -0.012 0.000 0.943 95 N CB 1.469 39.946 38.487 -0.017 0.000 1.115 95 N HN 0.047 nan 8.380 nan 0.000 0.481 96 P HA -0.078 nan 4.420 nan 0.000 0.223 96 P C 0.511 177.808 177.300 -0.005 0.000 1.144 96 P CA 0.883 63.986 63.100 0.006 0.000 0.783 96 P CB 0.255 31.961 31.700 0.010 0.000 0.771 97 A N -0.798 122.016 122.820 -0.010 0.000 2.067 97 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 97 A C 1.675 179.251 177.584 -0.014 0.000 1.156 97 A CA 1.413 53.442 52.037 -0.014 0.000 0.683 97 A CB -0.624 18.367 19.000 -0.016 0.000 0.808 97 A HN 0.038 nan 8.150 nan 0.000 0.455 98 D N -0.341 120.052 120.400 -0.011 0.000 2.369 98 D HA 0.136 4.774 4.640 -0.003 0.000 0.211 98 D C 0.004 176.296 176.300 -0.013 0.000 1.077 98 D CA 0.195 54.188 54.000 -0.011 0.000 0.842 98 D CB 0.304 41.099 40.800 -0.007 0.000 0.947 98 D HN 0.234 nan 8.370 nan 0.000 0.509 99 S N 1.762 117.454 115.700 -0.014 0.000 2.549 99 S HA 0.174 4.642 4.470 -0.003 0.000 0.279 99 S C 0.466 175.046 174.600 -0.033 0.000 1.321 99 S CA -0.505 57.684 58.200 -0.019 0.000 1.054 99 S CB 1.265 64.457 63.200 -0.014 0.000 0.899 99 S HN -0.059 nan 8.310 nan 0.000 0.497 100 K N 2.504 122.881 120.400 -0.039 0.000 2.154 100 K HA 0.402 4.720 4.320 -0.003 0.000 0.264 100 K C -2.684 173.874 176.600 -0.071 0.000 1.008 100 K CA -2.794 53.463 56.287 -0.050 0.000 0.937 100 K CB -0.410 32.061 32.500 -0.047 0.000 1.002 100 K HN 0.261 nan 8.250 nan 0.000 0.469 101 P HA 0.045 nan 4.420 nan 0.000 0.269 101 P C 0.745 177.979 177.300 -0.110 0.000 1.209 101 P CA 0.578 63.615 63.100 -0.105 0.000 0.776 101 P CB 0.463 32.107 31.700 -0.092 0.000 0.876 102 G N 0.659 109.371 108.800 -0.146 0.000 2.254 102 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.225 102 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.225 102 G C 0.329 175.148 174.900 -0.134 0.000 1.003 102 G CA 0.311 45.331 45.100 -0.133 0.000 0.622 102 G HN 0.868 nan 8.290 nan 0.000 0.507 103 T N -0.430 114.049 114.554 -0.124 0.000 2.918 103 T HA 0.698 5.046 4.350 -0.003 0.000 0.283 103 T C 1.828 176.472 174.700 -0.093 0.000 1.001 103 T CA -0.299 61.746 62.100 -0.091 0.000 1.041 103 T CB 1.312 70.145 68.868 -0.060 0.000 1.028 103 T HN 0.178 nan 8.240 nan 0.000 0.511 104 I N 1.050 121.623 120.570 0.006 0.000 2.099 104 I HA -0.148 4.020 4.170 -0.003 0.000 0.239 104 I C 2.790 179.017 176.117 0.183 0.000 1.066 104 I CA 1.607 63.011 61.300 0.173 0.000 1.324 104 I CB -1.262 36.856 38.000 0.196 0.000 1.037 104 I HN 0.762 nan 8.210 nan 0.000 0.401 105 R N 0.718 121.280 120.500 0.103 0.000 2.081 105 R HA -0.093 4.245 4.340 -0.003 0.000 0.235 105 R C 2.478 178.791 176.300 0.022 0.000 1.131 105 R CA 1.335 57.489 56.100 0.090 0.000 0.960 105 R CB -0.846 29.489 30.300 0.058 0.000 0.856 105 R HN 0.495 nan 8.270 nan 0.000 0.436 106 G N 1.663 110.441 108.800 -0.037 0.000 2.529 106 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.219 106 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.219 106 G C 0.856 175.676 174.900 -0.134 0.000 1.177 106 G CA 1.453 46.506 45.100 -0.078 0.000 0.773 106 G HN 0.241 nan 8.290 nan 0.000 0.573 107 D N -0.430 119.812 120.400 -0.263 0.000 2.234 107 D HA 0.060 4.698 4.640 -0.003 0.000 0.205 107 D C 1.395 177.416 176.300 -0.465 0.000 0.962 107 D CA 0.547 54.241 54.000 -0.511 0.000 0.855 107 D CB -0.042 40.116 40.800 -1.071 0.000 0.951 107 D HN 0.416 nan 8.370 nan 0.000 0.500 108 F N -0.546 119.403 119.950 -0.002 0.000 2.746 108 F HA 0.238 4.763 4.527 -0.003 0.000 0.320 108 F C 0.614 176.419 175.800 0.007 0.000 1.097 108 F CA -0.702 57.300 58.000 0.004 0.000 1.195 108 F CB 0.200 39.206 39.000 0.010 0.000 1.056 108 F HN -0.035 nan 8.300 nan 0.000 0.562 109 C N -1.889 117.506 119.300 0.159 0.000 3.295 109 C HA 0.668 5.126 4.460 -0.003 0.000 0.341 109 C C 0.513 175.535 174.990 0.054 0.000 1.418 109 C CA -0.991 58.091 59.018 0.108 0.000 1.240 109 C CB 0.874 28.678 27.740 0.107 0.000 1.562 109 C HN 0.229 nan 8.230 nan 0.000 0.457 110 I N -0.136 120.453 120.570 0.032 0.000 4.398 110 I HA 0.223 4.391 4.170 -0.003 0.000 0.310 110 I C 0.633 176.747 176.117 -0.004 0.000 1.232 110 I CA 0.264 61.570 61.300 0.010 0.000 1.312 110 I CB 0.027 38.029 38.000 0.004 0.000 1.347 110 I HN 0.790 nan 8.210 nan 0.000 0.454 111 Q N 1.905 121.697 119.800 -0.013 0.000 2.274 111 Q HA 0.260 4.598 4.340 -0.003 0.000 0.260 111 Q C 1.075 177.052 176.000 -0.039 0.000 0.974 111 Q CA -0.293 55.490 55.803 -0.034 0.000 0.876 111 Q CB 2.804 31.514 28.738 -0.046 0.000 1.297 111 Q HN 0.197 nan 8.270 nan 0.000 0.446 112 V N 2.523 122.405 119.914 -0.054 0.000 2.231 112 V HA -0.221 3.897 4.120 -0.003 0.000 0.250 112 V C 1.864 177.913 176.094 -0.074 0.000 1.058 112 V CA 2.334 64.594 62.300 -0.066 0.000 1.022 112 V CB -1.790 29.958 31.823 -0.125 0.000 0.640 112 V HN 0.974 nan 8.190 nan 0.000 0.445 113 G N 0.337 109.064 108.800 -0.122 0.000 2.549 113 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.222 113 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.222 113 G C 1.115 175.864 174.900 -0.251 0.000 1.100 113 G CA 0.837 45.834 45.100 -0.173 0.000 0.739 113 G HN 0.513 nan 8.290 nan 0.000 0.577 114 R N 0.279 120.699 120.500 -0.134 0.000 2.674 114 R HA 0.113 4.451 4.340 -0.003 0.000 0.270 114 R C 0.080 176.402 176.300 0.037 0.000 1.492 114 R CA -0.388 55.652 56.100 -0.101 0.000 1.624 114 R CB -0.041 30.195 30.300 -0.106 0.000 1.307 114 R HN 0.425 nan 8.270 nan 0.000 0.683 115 N N 1.546 120.308 118.700 0.103 0.000 2.313 115 N HA -0.039 4.699 4.740 -0.003 0.000 0.207 115 N C 1.264 176.858 175.510 0.140 0.000 1.141 115 N CA -0.035 53.083 53.050 0.113 0.000 0.830 115 N CB -0.410 38.126 38.487 0.082 0.000 1.008 115 N HN 0.606 nan 8.380 nan 0.000 0.481 116 I N -4.053 116.617 120.570 0.166 0.000 3.386 116 I HA -0.384 3.784 4.170 -0.003 0.000 0.219 116 I C -0.194 175.998 176.117 0.124 0.000 0.481 116 I CA 1.229 62.616 61.300 0.145 0.000 1.328 116 I CB -1.667 36.394 38.000 0.102 0.000 1.067 116 I HN 0.341 nan 8.210 nan 0.000 0.330 117 I N -0.821 119.832 120.570 0.139 0.000 3.033 117 I HA 0.575 4.743 4.170 -0.003 0.000 0.306 117 I C -1.485 174.721 176.117 0.149 0.000 1.473 117 I CA -0.764 60.602 61.300 0.109 0.000 0.951 117 I CB 2.374 40.422 38.000 0.081 0.000 1.338 117 I HN 0.294 nan 8.210 nan 0.000 0.518 118 H N 2.348 121.417 119.070 -0.002 0.000 3.026 118 H HA 0.698 5.252 4.556 -0.003 0.000 0.352 118 H C -1.236 174.029 175.328 -0.105 0.000 1.090 118 H CA -0.076 55.980 56.048 0.013 0.000 1.268 118 H CB 2.127 31.917 29.762 0.047 0.000 1.816 118 H HN 0.789 nan 8.280 nan 0.000 0.518 119 G N 2.338 110.824 108.800 -0.524 0.000 2.566 119 G HA2 0.356 4.314 3.960 -0.003 0.000 0.311 119 G HA3 0.356 4.314 3.960 -0.003 0.000 0.311 119 G C -0.792 173.803 174.900 -0.508 0.000 1.322 119 G CA -0.754 44.129 45.100 -0.362 0.000 0.969 119 G HN 0.636 nan 8.290 nan 0.000 0.490 120 S N 0.763 116.407 115.700 -0.092 0.000 2.737 120 S HA -0.052 4.416 4.470 -0.003 0.000 0.315 120 S C 1.570 176.181 174.600 0.019 0.000 1.236 120 S CA 0.473 58.731 58.200 0.098 0.000 1.093 120 S CB 0.213 63.506 63.200 0.155 0.000 0.832 120 S HN 0.768 nan 8.310 nan 0.000 0.507 121 D N 2.567 122.992 120.400 0.041 0.000 2.323 121 D HA -0.045 4.593 4.640 -0.003 0.000 0.209 121 D C 0.418 176.747 176.300 0.048 0.000 0.973 121 D CA 0.275 54.294 54.000 0.033 0.000 0.874 121 D CB 0.232 41.063 40.800 0.051 0.000 0.930 121 D HN 0.495 nan 8.370 nan 0.000 0.521 122 S N -0.400 115.337 115.700 0.061 0.000 2.667 122 S HA 0.364 4.832 4.470 -0.003 0.000 0.292 122 S C 0.908 175.540 174.600 0.053 0.000 1.126 122 S CA -0.304 57.927 58.200 0.052 0.000 0.881 122 S CB 1.553 64.781 63.200 0.046 0.000 1.132 122 S HN 0.027 nan 8.310 nan 0.000 0.492 123 V N -1.529 118.411 119.914 0.043 0.000 3.217 123 V HA 0.086 4.204 4.120 -0.003 0.000 0.264 123 V C 1.607 177.727 176.094 0.043 0.000 1.135 123 V CA 1.301 63.626 62.300 0.041 0.000 1.142 123 V CB -1.251 30.591 31.823 0.033 0.000 0.754 123 V HN 0.823 nan 8.190 nan 0.000 0.484 124 E N 1.531 121.757 120.200 0.043 0.000 2.006 124 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 124 E C 2.461 179.091 176.600 0.050 0.000 0.993 124 E CA 1.782 58.206 56.400 0.040 0.000 0.808 124 E CB -0.421 29.300 29.700 0.035 0.000 0.764 124 E HN 0.600 nan 8.360 nan 0.000 0.449 125 S N 0.872 116.607 115.700 0.058 0.000 2.389 125 S HA -0.335 4.133 4.470 -0.003 0.000 0.231 125 S C 1.993 176.653 174.600 0.100 0.000 1.052 125 S CA 1.180 59.424 58.200 0.073 0.000 1.053 125 S CB -0.600 62.652 63.200 0.088 0.000 0.886 125 S HN 0.431 nan 8.310 nan 0.000 0.456 126 A N 2.042 124.922 122.820 0.099 0.000 1.852 126 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 126 A C 2.130 179.772 177.584 0.097 0.000 1.215 126 A CA 1.794 53.901 52.037 0.116 0.000 0.641 126 A CB -0.826 18.225 19.000 0.084 0.000 0.838 126 A HN 0.357 nan 8.150 nan 0.000 0.450 127 E N -0.360 119.879 120.200 0.065 0.000 2.118 127 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 127 E C 2.000 178.631 176.600 0.051 0.000 0.992 127 E CA 1.338 57.768 56.400 0.051 0.000 0.804 127 E CB -0.318 29.405 29.700 0.039 0.000 0.741 127 E HN 0.679 nan 8.360 nan 0.000 0.458 128 K N 1.065 121.494 120.400 0.049 0.000 2.025 128 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 128 K C 1.802 178.433 176.600 0.053 0.000 1.049 128 K CA 1.279 57.591 56.287 0.042 0.000 0.933 128 K CB -0.022 32.496 32.500 0.030 0.000 0.714 128 K HN 0.074 nan 8.250 nan 0.000 0.438 129 E N 0.228 120.462 120.200 0.056 0.000 2.208 129 E HA -0.087 4.261 4.350 -0.003 0.000 0.193 129 E C 2.030 178.629 176.600 -0.002 0.000 0.988 129 E CA 0.727 57.151 56.400 0.040 0.000 0.828 129 E CB -0.017 29.713 29.700 0.049 0.000 0.763 129 E HN 0.316 nan 8.360 nan 0.000 0.478 130 I N 0.975 121.566 120.570 0.034 0.000 2.315 130 I HA -0.263 3.905 4.170 -0.003 0.000 0.248 130 I C 2.427 178.651 176.117 0.178 0.000 1.117 130 I CA 0.896 62.240 61.300 0.074 0.000 1.404 130 I CB -0.267 37.764 38.000 0.051 0.000 1.071 130 I HN 0.076 nan 8.210 nan 0.000 0.419 131 A N 1.020 123.909 122.820 0.114 0.000 1.841 131 A HA -0.226 4.092 4.320 -0.003 0.000 0.216 131 A C 2.371 179.994 177.584 0.065 0.000 1.199 131 A CA 1.637 53.732 52.037 0.097 0.000 0.621 131 A CB -1.111 17.922 19.000 0.056 0.000 0.835 131 A HN 0.376 nan 8.150 nan 0.000 0.445 132 L N -2.201 119.034 121.223 0.019 0.000 1.991 132 L HA -0.289 4.049 4.340 -0.003 0.000 0.221 132 L C 2.617 179.321 176.870 -0.278 0.000 1.079 132 L CA 2.372 57.129 54.840 -0.138 0.000 0.778 132 L CB -0.396 41.582 42.059 -0.134 0.000 0.893 132 L HN 0.722 nan 8.230 nan 0.000 0.437 133 W N -1.796 119.377 121.300 -0.211 0.000 2.576 133 W HA 0.015 4.673 4.660 -0.003 0.000 0.270 133 W C 0.433 176.690 176.519 -0.437 0.000 1.255 133 W CA -0.314 56.829 57.345 -0.336 0.000 1.314 133 W CB 0.037 29.250 29.460 -0.412 0.000 1.101 133 W HN -0.094 nan 8.180 nan 0.000 0.595 134 F N -1.194 118.758 119.950 0.004 0.000 2.561 134 F HA 0.348 4.873 4.527 -0.004 0.000 0.321 134 F C -0.074 175.728 175.800 0.003 0.000 1.065 134 F CA -1.784 56.203 58.000 -0.022 0.000 0.934 134 F CB 0.753 39.777 39.000 0.039 0.000 1.215 134 F HN -0.331 nan 8.300 nan 0.000 0.471 135 H N 2.701 121.873 119.070 0.170 0.000 2.562 135 H HA 0.189 4.744 4.556 -0.002 0.000 0.314 135 H C -1.729 173.688 175.328 0.147 0.000 1.079 135 H CA -1.752 54.355 56.048 0.098 0.000 1.349 135 H CB 1.128 30.909 29.762 0.032 0.000 1.432 135 H HN 0.284 nan 8.280 nan 0.000 0.479 136 P HA -0.216 nan 4.420 nan 0.000 0.221 136 P C 0.330 177.705 177.300 0.126 0.000 1.141 136 P CA 1.393 64.583 63.100 0.151 0.000 0.794 136 P CB 0.206 31.967 31.700 0.102 0.000 0.764 137 E N -1.399 118.889 120.200 0.147 0.000 2.472 137 E HA 0.011 4.359 4.350 -0.003 0.000 0.196 137 E C 1.337 178.003 176.600 0.109 0.000 1.033 137 E CA 0.152 56.612 56.400 0.101 0.000 0.886 137 E CB -0.512 29.235 29.700 0.079 0.000 0.944 137 E HN 0.275 nan 8.360 nan 0.000 0.492 138 E N 0.392 120.692 120.200 0.166 0.000 2.511 138 E HA -0.008 4.340 4.350 -0.003 0.000 0.196 138 E C -0.566 176.115 176.600 0.136 0.000 1.066 138 E CA 0.044 56.564 56.400 0.201 0.000 0.871 138 E CB 0.202 30.132 29.700 0.383 0.000 0.863 138 E HN 0.129 nan 8.360 nan 0.000 0.520 139 L N 1.211 122.482 121.223 0.080 0.000 2.272 139 L HA 0.180 4.518 4.340 -0.003 0.000 0.284 139 L C -0.245 176.646 176.870 0.036 0.000 1.045 139 L CA -0.432 54.418 54.840 0.015 0.000 0.842 139 L CB 1.064 43.114 42.059 -0.015 0.000 1.224 139 L HN -0.233 nan 8.230 nan 0.000 0.430 140 V N 2.546 122.482 119.914 0.037 0.000 2.881 140 V HA 0.234 4.352 4.120 -0.003 0.000 0.303 140 V C 0.370 176.550 176.094 0.144 0.000 1.070 140 V CA -0.532 61.812 62.300 0.074 0.000 1.074 140 V CB 0.974 32.823 31.823 0.043 0.000 1.012 140 V HN 0.782 nan 8.190 nan 0.000 0.482 141 N N 1.549 120.356 118.700 0.178 0.000 2.504 141 N HA 0.613 5.351 4.740 -0.003 0.000 0.280 141 N C -1.532 174.145 175.510 0.278 0.000 1.052 141 N CA -0.567 52.592 53.050 0.182 0.000 0.887 141 N CB 1.370 39.902 38.487 0.075 0.000 1.323 141 N HN 0.745 nan 8.380 nan 0.000 0.509 142 Y N 0.280 120.583 120.300 0.005 0.000 2.728 142 Y HA 0.660 5.208 4.550 -0.004 0.000 0.330 142 Y C -1.379 174.538 175.900 0.028 0.000 1.234 142 Y CA -1.524 56.586 58.100 0.017 0.000 1.070 142 Y CB 0.883 39.354 38.460 0.019 0.000 1.300 142 Y HN 0.032 nan 8.280 nan 0.000 0.467 143 K N 1.271 121.652 120.400 -0.032 0.000 2.483 143 K HA 0.551 4.869 4.320 -0.003 0.000 0.256 143 K C -1.119 175.488 176.600 0.011 0.000 0.961 143 K CA -0.479 55.757 56.287 -0.086 0.000 0.873 143 K CB 1.315 33.813 32.500 -0.003 0.000 1.107 143 K HN 0.794 nan 8.250 nan 0.000 0.432 144 S N 1.634 117.315 115.700 -0.032 0.000 2.563 144 S HA -0.064 4.404 4.470 -0.003 0.000 0.284 144 S C 1.297 175.977 174.600 0.135 0.000 1.331 144 S CA -0.524 57.738 58.200 0.102 0.000 1.047 144 S CB 0.158 63.415 63.200 0.095 0.000 0.859 144 S HN 0.825 nan 8.310 nan 0.000 0.514 145 C N -0.178 119.218 119.300 0.159 0.000 2.522 145 C HA 0.478 4.936 4.460 -0.003 0.000 0.271 145 C C 1.883 177.006 174.990 0.221 0.000 1.425 145 C CA -0.146 58.968 59.018 0.160 0.000 1.751 145 C CB -1.972 25.852 27.740 0.140 0.000 1.775 145 C HN 0.918 nan 8.230 nan 0.000 0.557 146 A N -0.443 122.514 122.820 0.229 0.000 2.390 146 A HA 0.147 4.465 4.320 -0.003 0.000 0.232 146 A C 2.218 179.999 177.584 0.329 0.000 1.233 146 A CA 0.004 52.236 52.037 0.324 0.000 0.907 146 A CB -0.532 18.599 19.000 0.219 0.000 0.967 146 A HN 0.539 nan 8.150 nan 0.000 0.512 147 Q N 1.149 121.095 119.800 0.243 0.000 2.217 147 Q HA -0.256 4.082 4.340 -0.003 0.000 0.209 147 Q C 1.427 177.576 176.000 0.248 0.000 0.988 147 Q CA 2.060 58.027 55.803 0.273 0.000 0.878 147 Q CB -0.185 28.651 28.738 0.163 0.000 0.909 147 Q HN 1.020 nan 8.270 nan 0.000 0.424 148 N N -2.523 116.219 118.700 0.069 0.000 2.422 148 N HA -0.075 4.663 4.740 -0.003 0.000 0.181 148 N C 1.036 176.309 175.510 -0.396 0.000 1.080 148 N CA 0.087 53.031 53.050 -0.177 0.000 0.893 148 N CB -0.094 38.204 38.487 -0.316 0.000 0.973 148 N HN 0.185 nan 8.380 nan 0.000 0.456 149 W N 0.264 121.589 121.300 0.042 0.000 2.915 149 W HA 0.474 5.132 4.660 -0.003 0.000 0.276 149 W C 1.364 177.853 176.519 -0.051 0.000 1.215 149 W CA -0.562 56.782 57.345 -0.001 0.000 1.514 149 W CB 0.420 29.878 29.460 -0.002 0.000 1.017 149 W HN -0.036 nan 8.180 nan 0.000 0.598 150 I N -1.267 119.392 120.570 0.148 0.000 3.603 150 I HA 0.016 4.184 4.170 -0.003 0.000 0.297 150 I C -0.514 175.332 176.117 -0.452 0.000 1.269 150 I CA 0.726 61.927 61.300 -0.164 0.000 1.361 150 I CB 0.074 37.935 38.000 -0.233 0.000 1.063 150 I HN -0.184 nan 8.210 nan 0.000 0.448 151 Y N -0.076 120.232 120.300 0.014 0.000 2.581 151 Y HA 0.272 4.820 4.550 -0.003 0.000 0.337 151 Y C -0.168 175.700 175.900 -0.054 0.000 1.108 151 Y CA -1.589 56.505 58.100 -0.010 0.000 1.033 151 Y CB 1.254 39.711 38.460 -0.004 0.000 1.318 151 Y HN -0.023 nan 8.280 nan 0.000 0.459 152 E N 0.000 120.283 120.200 0.139 0.000 2.725 152 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 152 E CA 0.000 56.419 56.400 0.031 0.000 0.976 152 E CB 0.000 29.700 29.700 0.001 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440