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 1ehw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGTRERTLVA VKPDGVQRRL VGDVIQRFER RGFTLVGMKM LQAPESVLAE DATA SEQUENCE HYQDLRRKPF YPALIRYMSS GPVVAMVWEG YNVVRASRAM IGHTDSAEAA DATA SEQUENCE PGTIRGDFSV HISRNVIHAS DSVEGAQREI QLWFQSSELV SW 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 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 G N 0.924 109.772 108.800 0.079 0.000 5.206 2 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.328 2 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.328 2 G C 1.362 176.381 174.900 0.200 0.000 1.382 2 G CA 1.512 46.709 45.100 0.160 0.000 0.994 2 G HN 2.423 nan 8.290 nan 0.000 0.800 3 T N -0.902 113.753 114.554 0.168 0.000 3.272 3 T HA 0.463 4.813 4.350 -0.000 0.000 0.250 3 T C 1.510 176.256 174.700 0.075 0.000 1.082 3 T CA 1.073 63.266 62.100 0.155 0.000 0.968 3 T CB 0.148 69.076 68.868 0.101 0.000 1.015 3 T HN 0.473 nan 8.240 nan 0.000 0.563 4 R N 0.548 121.078 120.500 0.050 0.000 2.476 4 R HA 0.330 4.670 4.340 -0.000 0.000 0.276 4 R C 0.396 176.695 176.300 -0.002 0.000 0.941 4 R CA -0.220 55.886 56.100 0.010 0.000 1.088 4 R CB 0.131 30.433 30.300 0.004 0.000 1.216 4 R HN 0.590 nan 8.270 nan 0.000 0.533 5 E N 1.783 121.989 120.200 0.009 0.000 2.442 5 E HA 0.041 4.391 4.350 -0.000 0.000 0.262 5 E C -0.581 175.991 176.600 -0.047 0.000 1.004 5 E CA 0.394 56.780 56.400 -0.022 0.000 0.928 5 E CB 0.600 30.277 29.700 -0.039 0.000 0.937 5 E HN -0.062 nan 8.360 nan 0.000 0.446 6 R N 1.307 121.772 120.500 -0.058 0.000 2.837 6 R HA 0.529 4.869 4.340 -0.000 0.000 0.271 6 R C -1.203 175.054 176.300 -0.072 0.000 0.993 6 R CA -0.497 55.560 56.100 -0.072 0.000 0.931 6 R CB 2.481 32.738 30.300 -0.072 0.000 1.206 6 R HN 0.506 nan 8.270 nan 0.000 0.474 7 T N 0.766 115.276 114.554 -0.073 0.000 2.853 7 T HA 0.480 4.830 4.350 -0.000 0.000 0.311 7 T C -1.950 172.727 174.700 -0.038 0.000 1.307 7 T CA -0.625 61.440 62.100 -0.057 0.000 1.019 7 T CB 1.173 69.987 68.868 -0.090 0.000 1.264 7 T HN 0.343 nan 8.240 nan 0.000 0.497 8 L N 3.847 125.065 121.223 -0.010 0.000 2.295 8 L HA 0.868 5.208 4.340 -0.000 0.000 0.285 8 L C -1.204 175.655 176.870 -0.018 0.000 1.035 8 L CA -0.269 54.572 54.840 0.003 0.000 0.806 8 L CB 1.282 43.380 42.059 0.065 0.000 1.214 8 L HN 0.470 nan 8.230 nan 0.000 0.426 9 V N 4.447 124.340 119.914 -0.035 0.000 2.656 9 V HA 0.911 5.031 4.120 -0.000 0.000 0.307 9 V C -0.410 175.642 176.094 -0.071 0.000 1.051 9 V CA -0.301 61.958 62.300 -0.068 0.000 0.893 9 V CB 1.642 33.358 31.823 -0.179 0.000 0.999 9 V HN 0.941 nan 8.190 nan 0.000 0.426 10 A N 3.918 126.712 122.820 -0.045 0.000 2.398 10 A HA 0.817 5.137 4.320 -0.000 0.000 0.301 10 A C -1.077 176.479 177.584 -0.045 0.000 1.041 10 A CA -0.526 51.434 52.037 -0.129 0.000 0.711 10 A CB 1.823 20.612 19.000 -0.351 0.000 1.240 10 A HN 0.633 nan 8.150 nan 0.000 0.420 11 V N 3.591 123.476 119.914 -0.049 0.000 2.432 11 V HA 0.170 4.290 4.120 -0.000 0.000 0.271 11 V C 0.568 176.645 176.094 -0.029 0.000 1.046 11 V CA -0.253 62.043 62.300 -0.007 0.000 0.945 11 V CB 0.829 32.652 31.823 -0.000 0.000 0.992 11 V HN 0.916 nan 8.190 nan 0.000 0.471 12 K N 5.597 126.000 120.400 0.005 0.000 2.180 12 K HA 0.188 4.508 4.320 -0.000 0.000 0.251 12 K C -1.541 175.047 176.600 -0.020 0.000 1.014 12 K CA -1.245 55.019 56.287 -0.039 0.000 0.913 12 K CB 0.279 32.786 32.500 0.012 0.000 1.008 12 K HN 0.303 nan 8.250 nan 0.000 0.490 13 P HA -0.250 nan 4.420 nan 0.000 0.217 13 P C 0.480 177.828 177.300 0.080 0.000 1.148 13 P CA 1.493 64.593 63.100 0.000 0.000 0.834 13 P CB 0.065 31.750 31.700 -0.026 0.000 0.783 14 D N -1.307 119.196 120.400 0.171 0.000 2.149 14 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 14 D C 2.206 178.562 176.300 0.093 0.000 0.972 14 D CA 1.527 55.621 54.000 0.158 0.000 0.835 14 D CB -1.513 39.415 40.800 0.214 0.000 0.966 14 D HN 0.150 nan 8.370 nan 0.000 0.476 15 G N 0.972 109.820 108.800 0.079 0.000 2.422 15 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 15 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 15 G C 1.874 176.773 174.900 -0.002 0.000 1.146 15 G CA 1.028 46.142 45.100 0.024 0.000 0.769 15 G HN 0.294 nan 8.290 nan 0.000 0.547 16 V N 0.381 120.301 119.914 0.010 0.000 2.323 16 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 16 V C 2.824 178.923 176.094 0.009 0.000 1.041 16 V CA 2.042 64.344 62.300 0.003 0.000 1.025 16 V CB -0.623 31.202 31.823 0.003 0.000 0.656 16 V HN 0.388 nan 8.190 nan 0.000 0.451 17 Q N -0.276 119.537 119.800 0.023 0.000 2.224 17 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 17 Q C 2.166 178.180 176.000 0.023 0.000 0.970 17 Q CA 1.125 56.944 55.803 0.026 0.000 0.865 17 Q CB -0.130 28.631 28.738 0.038 0.000 0.922 17 Q HN 0.554 nan 8.270 nan 0.000 0.445 18 R N 0.262 120.775 120.500 0.023 0.000 2.310 18 R HA 0.146 4.486 4.340 -0.000 0.000 0.202 18 R C -0.257 176.041 176.300 -0.004 0.000 0.933 18 R CA -0.044 56.067 56.100 0.019 0.000 1.054 18 R CB 0.277 30.596 30.300 0.032 0.000 0.985 18 R HN 0.116 nan 8.270 nan 0.000 0.489 19 R N 0.389 120.882 120.500 -0.012 0.000 3.267 19 R HA -0.163 4.177 4.340 -0.000 0.000 0.254 19 R C -0.036 176.227 176.300 -0.061 0.000 0.993 19 R CA 0.317 56.404 56.100 -0.022 0.000 0.670 19 R CB -2.022 28.275 30.300 -0.004 0.000 1.125 19 R HN 0.280 nan 8.270 nan 0.000 0.434 20 L N -0.690 120.469 121.223 -0.107 0.000 2.728 20 L HA 0.092 4.432 4.340 -0.000 0.000 0.238 20 L C 1.954 178.733 176.870 -0.152 0.000 1.143 20 L CA -0.227 54.478 54.840 -0.224 0.000 0.937 20 L CB 0.599 42.422 42.059 -0.393 0.000 1.225 20 L HN 0.062 nan 8.230 nan 0.000 0.507 21 V N 0.708 120.585 119.914 -0.061 0.000 2.295 21 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 21 V C 2.620 178.730 176.094 0.026 0.000 1.049 21 V CA 2.350 64.646 62.300 -0.008 0.000 1.024 21 V CB -0.995 30.834 31.823 0.009 0.000 0.648 21 V HN 0.600 nan 8.190 nan 0.000 0.447 22 G N -0.449 108.362 108.800 0.019 0.000 2.418 22 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 22 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 22 G C 1.279 176.212 174.900 0.056 0.000 1.158 22 G CA 1.015 46.145 45.100 0.049 0.000 0.771 22 G HN 0.530 nan 8.290 nan 0.000 0.545 23 D N 0.248 120.648 120.400 -0.001 0.000 2.097 23 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 23 D C 2.743 179.075 176.300 0.053 0.000 0.989 23 D CA 1.154 55.158 54.000 0.007 0.000 0.827 23 D CB -0.126 40.581 40.800 -0.155 0.000 0.966 23 D HN 0.209 nan 8.370 nan 0.000 0.456 24 V N 1.750 121.679 119.914 0.025 0.000 2.261 24 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 24 V C 2.598 178.873 176.094 0.302 0.000 1.047 24 V CA 1.205 63.599 62.300 0.157 0.000 1.015 24 V CB -0.384 31.519 31.823 0.133 0.000 0.642 24 V HN 0.160 nan 8.190 nan 0.000 0.446 25 I N -0.117 120.618 120.570 0.274 0.000 2.264 25 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 25 I C 2.684 178.995 176.117 0.324 0.000 1.111 25 I CA 1.917 63.454 61.300 0.395 0.000 1.382 25 I CB -0.436 37.775 38.000 0.351 0.000 1.060 25 I HN 0.448 nan 8.210 nan 0.000 0.418 26 Q N 1.293 121.217 119.800 0.207 0.000 2.135 26 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 26 Q C 2.309 178.357 176.000 0.080 0.000 0.981 26 Q CA 1.491 57.381 55.803 0.144 0.000 0.856 26 Q CB 0.013 28.815 28.738 0.107 0.000 0.902 26 Q HN 0.478 nan 8.270 nan 0.000 0.425 27 R N -0.745 119.781 120.500 0.043 0.000 2.092 27 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 27 R C 2.119 178.249 176.300 -0.283 0.000 1.119 27 R CA 1.307 57.334 56.100 -0.123 0.000 0.970 27 R CB -0.271 29.921 30.300 -0.181 0.000 0.864 27 R HN 0.302 nan 8.270 nan 0.000 0.440 28 F N 1.160 120.961 119.950 -0.248 0.000 2.206 28 F HA -0.059 4.467 4.527 -0.000 0.000 0.298 28 F C 2.381 177.996 175.800 -0.309 0.000 1.090 28 F CA 1.042 58.752 58.000 -0.484 0.000 1.323 28 F CB -0.177 37.959 39.000 -1.441 0.000 1.028 28 F HN 0.006 nan 8.300 nan 0.000 0.492 29 E N 0.353 120.588 120.200 0.058 0.000 2.077 29 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 29 E C 2.227 178.869 176.600 0.070 0.000 0.989 29 E CA 1.376 57.895 56.400 0.197 0.000 0.800 29 E CB -0.181 29.684 29.700 0.275 0.000 0.746 29 E HN 0.450 nan 8.360 nan 0.000 0.452 30 R N 0.573 121.073 120.500 -0.000 0.000 2.236 30 R HA 0.001 4.341 4.340 -0.000 0.000 0.208 30 R C 2.014 178.243 176.300 -0.118 0.000 1.036 30 R CA 0.848 56.926 56.100 -0.037 0.000 1.001 30 R CB -0.099 30.182 30.300 -0.031 0.000 0.896 30 R HN -0.093 nan 8.270 nan 0.000 0.464 31 R N 0.549 120.922 120.500 -0.211 0.000 2.236 31 R HA 0.047 4.387 4.340 -0.000 0.000 0.208 31 R C 0.872 176.886 176.300 -0.476 0.000 1.036 31 R CA 1.212 57.088 56.100 -0.374 0.000 1.001 31 R CB -0.009 29.980 30.300 -0.520 0.000 0.896 31 R HN 0.533 nan 8.270 nan 0.000 0.464 32 G N -1.713 106.909 108.800 -0.296 0.000 2.159 32 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 32 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 32 G C -0.170 174.660 174.900 -0.116 0.000 0.986 32 G CA -0.124 44.858 45.100 -0.196 0.000 0.651 32 G HN 0.149 nan 8.290 nan 0.000 0.523 33 F N 1.637 121.655 119.950 0.114 0.000 2.406 33 F HA 0.583 5.110 4.527 -0.000 0.000 0.327 33 F C 1.218 177.227 175.800 0.348 0.000 1.153 33 F CA 0.026 58.151 58.000 0.208 0.000 1.218 33 F CB 0.854 39.990 39.000 0.227 0.000 1.215 33 F HN -0.078 nan 8.300 nan 0.000 0.570 34 T N 3.497 118.324 114.554 0.455 0.000 2.771 34 T HA 0.353 4.703 4.350 -0.000 0.000 0.281 34 T C -0.659 174.092 174.700 0.085 0.000 0.982 34 T CA -0.482 61.675 62.100 0.095 0.000 0.978 34 T CB 0.911 69.515 68.868 -0.440 0.000 0.930 34 T HN 0.350 nan 8.240 nan 0.000 0.447 35 L N 6.242 127.462 121.223 -0.004 0.000 2.342 35 L HA 0.298 4.638 4.340 -0.000 0.000 0.285 35 L C 0.966 177.739 176.870 -0.163 0.000 1.095 35 L CA 0.170 54.692 54.840 -0.531 0.000 0.843 35 L CB 0.256 41.938 42.059 -0.629 0.000 1.201 35 L HN 0.583 nan 8.230 nan 0.000 0.445 36 V N 2.026 121.765 119.914 -0.292 0.000 3.621 36 V HA 0.707 4.827 4.120 -0.000 0.000 0.285 36 V C 0.633 176.582 176.094 -0.241 0.000 1.346 36 V CA 0.467 62.666 62.300 -0.167 0.000 1.104 36 V CB -0.441 31.268 31.823 -0.190 0.000 0.913 36 V HN 0.805 nan 8.190 nan 0.000 0.432 37 G N 0.141 108.711 108.800 -0.384 0.000 2.691 37 G HA2 0.621 4.581 3.960 -0.000 0.000 0.298 37 G HA3 0.621 4.581 3.960 -0.000 0.000 0.298 37 G C -1.578 173.111 174.900 -0.352 0.000 1.471 37 G CA -0.300 44.535 45.100 -0.442 0.000 0.912 37 G HN 0.466 nan 8.290 nan 0.000 0.553 38 M N 1.513 121.110 119.600 -0.006 0.000 2.523 38 M HA 0.649 5.129 4.480 -0.000 0.000 0.287 38 M C -2.117 174.308 176.300 0.208 0.000 1.160 38 M CA -0.759 54.621 55.300 0.133 0.000 0.902 38 M CB 2.269 34.836 32.600 -0.055 0.000 1.752 38 M HN 0.839 nan 8.290 nan 0.000 0.504 39 K N 3.519 124.011 120.400 0.152 0.000 2.598 39 K HA 0.490 4.810 4.320 -0.000 0.000 0.271 39 K C -2.075 174.524 176.600 -0.002 0.000 0.947 39 K CA -1.003 55.315 56.287 0.050 0.000 0.854 39 K CB 2.062 34.571 32.500 0.015 0.000 1.401 39 K HN 0.831 nan 8.250 nan 0.000 0.415 40 M N 4.685 124.281 119.600 -0.006 0.000 2.238 40 M HA 0.568 5.048 4.480 -0.000 0.000 0.350 40 M C -1.490 174.800 176.300 -0.015 0.000 1.138 40 M CA -0.678 54.615 55.300 -0.012 0.000 1.040 40 M CB 0.870 33.467 32.600 -0.006 0.000 1.639 40 M HN 0.760 nan 8.290 nan 0.000 0.451 41 L N 1.650 122.868 121.223 -0.008 0.000 2.582 41 L HA 0.524 4.864 4.340 -0.000 0.000 0.257 41 L C -1.510 175.366 176.870 0.011 0.000 0.974 41 L CA -1.097 53.740 54.840 -0.004 0.000 0.851 41 L CB 1.947 44.000 42.059 -0.010 0.000 1.424 41 L HN 0.537 nan 8.230 nan 0.000 0.412 42 Q N 2.296 122.094 119.800 -0.003 0.000 2.337 42 Q HA 0.484 4.824 4.340 -0.000 0.000 0.255 42 Q C -0.162 175.831 176.000 -0.011 0.000 0.997 42 Q CA 0.113 55.913 55.803 -0.005 0.000 0.925 42 Q CB 1.589 30.318 28.738 -0.015 0.000 1.212 42 Q HN 0.805 nan 8.270 nan 0.000 0.436 43 A N 6.418 129.244 122.820 0.010 0.000 2.492 43 A HA 0.416 4.736 4.320 -0.000 0.000 0.254 43 A C -2.047 175.482 177.584 -0.093 0.000 1.091 43 A CA -0.933 51.081 52.037 -0.038 0.000 0.768 43 A CB -0.178 18.845 19.000 0.038 0.000 1.028 43 A HN 0.457 nan 8.150 nan 0.000 0.498 44 P HA 0.140 nan 4.420 nan 0.000 0.271 44 P C 0.632 177.859 177.300 -0.121 0.000 1.218 44 P CA -0.309 62.717 63.100 -0.123 0.000 0.780 44 P CB 0.727 32.339 31.700 -0.147 0.000 0.901 45 E N 1.195 121.354 120.200 -0.069 0.000 2.204 45 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 45 E C 1.456 178.034 176.600 -0.038 0.000 0.989 45 E CA 1.346 57.724 56.400 -0.037 0.000 0.824 45 E CB 0.006 29.703 29.700 -0.006 0.000 0.756 45 E HN 0.513 nan 8.360 nan 0.000 0.477 46 S N -0.464 115.196 115.700 -0.067 0.000 2.383 46 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 46 S C 2.044 176.573 174.600 -0.117 0.000 1.026 46 S CA 1.083 59.242 58.200 -0.068 0.000 0.981 46 S CB -0.349 62.805 63.200 -0.076 0.000 0.818 46 S HN 0.119 nan 8.310 nan 0.000 0.472 47 V N 2.140 121.924 119.914 -0.217 0.000 2.379 47 V HA -0.044 4.076 4.120 -0.000 0.000 0.245 47 V C 2.539 178.452 176.094 -0.302 0.000 1.044 47 V CA 1.493 63.563 62.300 -0.384 0.000 1.036 47 V CB -0.832 30.577 31.823 -0.691 0.000 0.664 47 V HN 0.440 nan 8.190 nan 0.000 0.453 48 L N 0.179 121.295 121.223 -0.178 0.000 2.046 48 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 48 L C 2.761 179.743 176.870 0.186 0.000 1.077 48 L CA 1.639 56.503 54.840 0.039 0.000 0.747 48 L CB -0.836 41.281 42.059 0.096 0.000 0.896 48 L HN 0.364 nan 8.230 nan 0.000 0.432 49 A N -0.383 122.523 122.820 0.144 0.000 1.902 49 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 49 A C 2.249 179.924 177.584 0.151 0.000 1.181 49 A CA 1.907 54.079 52.037 0.226 0.000 0.623 49 A CB -0.470 18.625 19.000 0.158 0.000 0.818 49 A HN 0.451 nan 8.150 nan 0.000 0.443 50 E N -1.666 118.561 120.200 0.046 0.000 2.107 50 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 50 E C 1.859 178.465 176.600 0.009 0.000 0.982 50 E CA 0.994 57.400 56.400 0.010 0.000 0.809 50 E CB -0.161 29.511 29.700 -0.046 0.000 0.756 50 E HN 0.835 nan 8.360 nan 0.000 0.459 51 H N -1.194 117.806 119.070 -0.117 0.000 2.353 51 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 51 H C 0.511 175.682 175.328 -0.262 0.000 1.090 51 H CA 1.689 57.611 56.048 -0.209 0.000 1.327 51 H CB 0.114 29.695 29.762 -0.302 0.000 1.383 51 H HN 0.149 nan 8.280 nan 0.000 0.508 52 Y N 1.217 121.616 120.300 0.166 0.000 2.708 52 Y HA 0.080 4.630 4.550 -0.000 0.000 0.287 52 Y C 1.807 177.819 175.900 0.186 0.000 1.145 52 Y CA -0.064 58.136 58.100 0.166 0.000 1.249 52 Y CB -0.210 38.392 38.460 0.236 0.000 1.152 52 Y HN 0.485 nan 8.280 nan 0.000 0.532 53 Q N -0.828 119.090 119.800 0.197 0.000 2.197 53 Q HA -0.240 4.100 4.340 -0.000 0.000 0.207 53 Q C 0.529 176.581 176.000 0.088 0.000 0.984 53 Q CA 2.263 58.134 55.803 0.112 0.000 0.869 53 Q CB -0.294 28.469 28.738 0.043 0.000 0.906 53 Q HN 0.278 nan 8.270 nan 0.000 0.426 54 D N 0.747 121.211 120.400 0.106 0.000 2.312 54 D HA 0.005 4.645 4.640 -0.000 0.000 0.211 54 D C 1.276 177.646 176.300 0.116 0.000 0.964 54 D CA 0.781 54.834 54.000 0.088 0.000 0.877 54 D CB 0.147 40.995 40.800 0.080 0.000 0.924 54 D HN 0.300 nan 8.370 nan 0.000 0.515 55 L N -0.224 121.118 121.223 0.199 0.000 2.640 55 L HA 0.211 4.551 4.340 -0.000 0.000 0.230 55 L C 2.062 179.054 176.870 0.204 0.000 1.123 55 L CA -0.234 54.742 54.840 0.227 0.000 0.900 55 L CB 0.158 42.394 42.059 0.294 0.000 1.146 55 L HN -0.129 nan 8.230 nan 0.000 0.484 56 R N 1.604 122.100 120.500 -0.008 0.000 2.159 56 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 56 R C 1.111 177.244 176.300 -0.278 0.000 1.131 56 R CA 1.254 57.073 56.100 -0.467 0.000 0.982 56 R CB -0.029 30.027 30.300 -0.408 0.000 0.868 56 R HN 0.343 nan 8.270 nan 0.000 0.453 57 R N 0.142 120.584 120.500 -0.097 0.000 2.609 57 R HA 0.177 4.517 4.340 -0.000 0.000 0.326 57 R C -0.310 175.984 176.300 -0.011 0.000 1.090 57 R CA -0.125 55.938 56.100 -0.061 0.000 1.072 57 R CB 0.664 30.937 30.300 -0.046 0.000 1.330 57 R HN -0.174 nan 8.270 nan 0.000 0.572 58 K N 0.597 121.015 120.400 0.030 0.000 2.350 58 K HA 0.470 4.790 4.320 -0.000 0.000 0.241 58 K C -2.582 174.047 176.600 0.048 0.000 0.994 58 K CA -2.405 53.915 56.287 0.055 0.000 0.839 58 K CB 0.898 33.459 32.500 0.102 0.000 1.244 58 K HN -0.219 nan 8.250 nan 0.000 0.443 59 P HA 0.131 nan 4.420 nan 0.000 0.269 59 P C -0.613 176.700 177.300 0.022 0.000 1.215 59 P CA -0.062 62.940 63.100 -0.164 0.000 0.780 59 P CB 0.047 31.627 31.700 -0.200 0.000 0.898 60 F N -1.980 118.008 119.950 0.063 0.000 3.057 60 F HA -0.265 4.262 4.527 -0.000 0.000 0.287 60 F C 1.248 177.076 175.800 0.046 0.000 0.834 60 F CA 0.397 58.423 58.000 0.044 0.000 1.147 60 F CB -2.936 36.071 39.000 0.012 0.000 1.245 60 F HN 0.374 nan 8.300 nan 0.000 0.509 61 Y N 1.318 121.666 120.300 0.081 0.000 2.128 61 Y HA -0.102 4.448 4.550 -0.000 0.000 0.284 61 Y C -0.420 175.511 175.900 0.052 0.000 1.154 61 Y CA 2.282 60.412 58.100 0.050 0.000 1.149 61 Y CB -1.346 37.130 38.460 0.027 0.000 0.976 61 Y HN 0.031 nan 8.280 nan 0.000 0.505 62 P HA -0.176 nan 4.420 nan 0.000 0.216 62 P C 1.416 178.703 177.300 -0.022 0.000 1.150 62 P CA 2.428 65.543 63.100 0.026 0.000 0.837 62 P CB -0.303 31.456 31.700 0.100 0.000 0.786 63 A N -0.685 122.165 122.820 0.050 0.000 1.972 63 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 63 A C 2.112 179.698 177.584 0.003 0.000 1.169 63 A CA 1.377 53.444 52.037 0.050 0.000 0.635 63 A CB -1.611 17.454 19.000 0.108 0.000 0.810 63 A HN 0.172 nan 8.150 nan 0.000 0.446 64 L N -0.219 120.959 121.223 -0.074 0.000 2.017 64 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 64 L C 2.021 178.771 176.870 -0.199 0.000 1.073 64 L CA 1.738 56.491 54.840 -0.145 0.000 0.745 64 L CB -0.336 41.526 42.059 -0.328 0.000 0.894 64 L HN 0.309 nan 8.230 nan 0.000 0.432 65 I N -0.364 120.018 120.570 -0.313 0.000 2.394 65 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 65 I C 2.688 178.755 176.117 -0.084 0.000 1.136 65 I CA 1.158 62.327 61.300 -0.218 0.000 1.425 65 I CB -1.300 36.549 38.000 -0.251 0.000 1.079 65 I HN 0.410 nan 8.210 nan 0.000 0.425 66 R N 0.027 120.502 120.500 -0.041 0.000 2.066 66 R HA -0.236 4.104 4.340 -0.000 0.000 0.232 66 R C 2.576 178.914 176.300 0.063 0.000 1.131 66 R CA 1.566 57.674 56.100 0.013 0.000 0.955 66 R CB -0.432 29.884 30.300 0.026 0.000 0.851 66 R HN 0.310 nan 8.270 nan 0.000 0.432 67 Y N 0.565 120.828 120.300 -0.061 0.000 2.145 67 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 67 Y C 1.815 177.701 175.900 -0.022 0.000 1.145 67 Y CA 1.469 59.541 58.100 -0.047 0.000 1.148 67 Y CB -0.273 38.148 38.460 -0.065 0.000 0.981 67 Y HN -0.019 nan 8.280 nan 0.000 0.507 68 M N 0.425 119.841 119.600 -0.305 0.000 2.632 68 M HA -0.051 4.429 4.480 -0.000 0.000 0.256 68 M C 1.513 177.730 176.300 -0.138 0.000 1.080 68 M CA 1.507 56.598 55.300 -0.349 0.000 1.084 68 M CB -1.351 31.143 32.600 -0.177 0.000 1.439 68 M HN 0.583 nan 8.290 nan 0.000 0.509 69 S N -2.070 113.586 115.700 -0.074 0.000 2.730 69 S HA 0.084 4.554 4.470 -0.000 0.000 0.244 69 S C 1.224 175.815 174.600 -0.016 0.000 1.022 69 S CA 0.112 58.291 58.200 -0.035 0.000 1.014 69 S CB -0.278 62.908 63.200 -0.024 0.000 0.963 69 S HN 0.392 nan 8.310 nan 0.000 0.540 70 S N 0.477 116.174 115.700 -0.005 0.000 2.607 70 S HA 0.537 5.007 4.470 -0.000 0.000 0.224 70 S C 0.936 175.546 174.600 0.016 0.000 0.969 70 S CA 0.200 58.414 58.200 0.023 0.000 0.927 70 S CB -0.194 63.047 63.200 0.067 0.000 0.772 70 S HN 1.097 nan 8.310 nan 0.000 0.533 71 G N 1.041 109.841 108.800 -0.001 0.000 2.356 71 G HA2 0.456 4.416 3.960 -0.000 0.000 0.294 71 G HA3 0.456 4.416 3.960 -0.000 0.000 0.294 71 G C -3.560 171.335 174.900 -0.010 0.000 1.423 71 G CA -0.999 44.102 45.100 0.001 0.000 0.806 71 G HN 0.050 nan 8.290 nan 0.000 0.527 72 P HA 0.440 nan 4.420 nan 0.000 0.272 72 P C 0.059 177.349 177.300 -0.017 0.000 1.223 72 P CA -0.058 63.038 63.100 -0.007 0.000 0.784 72 P CB 1.561 33.258 31.700 -0.005 0.000 0.923 73 V N -0.552 119.351 119.914 -0.018 0.000 2.960 73 V HA 0.618 4.738 4.120 -0.000 0.000 0.315 73 V C -0.474 175.588 176.094 -0.054 0.000 1.087 73 V CA -1.039 61.232 62.300 -0.048 0.000 0.982 73 V CB 2.020 33.797 31.823 -0.076 0.000 1.039 73 V HN 0.240 nan 8.190 nan 0.000 0.437 74 V N 2.507 122.379 119.914 -0.071 0.000 2.378 74 V HA 0.801 4.921 4.120 -0.000 0.000 0.288 74 V C 0.555 176.587 176.094 -0.105 0.000 1.016 74 V CA 0.061 62.327 62.300 -0.057 0.000 0.840 74 V CB 1.069 32.880 31.823 -0.020 0.000 0.994 74 V HN 1.351 nan 8.190 nan 0.000 0.431 75 A N 6.964 129.713 122.820 -0.118 0.000 2.301 75 A HA 0.965 5.285 4.320 -0.000 0.000 0.312 75 A C -0.443 177.208 177.584 0.111 0.000 1.182 75 A CA -0.469 51.480 52.037 -0.146 0.000 0.826 75 A CB 0.882 19.686 19.000 -0.328 0.000 1.134 75 A HN 0.816 nan 8.150 nan 0.000 0.501 76 M N 1.604 121.228 119.600 0.039 0.000 2.550 76 M HA 0.488 4.968 4.480 -0.000 0.000 0.292 76 M C -1.372 174.774 176.300 -0.257 0.000 1.221 76 M CA -0.689 54.538 55.300 -0.122 0.000 0.873 76 M CB 2.616 35.090 32.600 -0.210 0.000 1.727 76 M HN 0.294 nan 8.290 nan 0.000 0.459 77 V N 1.170 120.766 119.914 -0.530 0.000 2.407 77 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 77 V C -1.597 174.188 176.094 -0.515 0.000 1.018 77 V CA -0.490 61.536 62.300 -0.455 0.000 0.842 77 V CB 1.259 32.746 31.823 -0.561 0.000 0.996 77 V HN 0.782 nan 8.190 nan 0.000 0.426 78 W N 2.372 123.525 121.300 -0.245 0.000 2.606 78 W HA 0.684 5.344 4.660 -0.000 0.000 0.332 78 W C 0.178 176.565 176.519 -0.220 0.000 1.052 78 W CA -0.376 56.841 57.345 -0.213 0.000 1.223 78 W CB 1.458 30.753 29.460 -0.274 0.000 1.383 78 W HN 0.513 nan 8.180 nan 0.000 0.524 79 E N 1.536 121.787 120.200 0.085 0.000 2.266 79 E HA 0.730 5.080 4.350 -0.000 0.000 0.268 79 E C -0.251 176.414 176.600 0.109 0.000 0.879 79 E CA -0.670 55.733 56.400 0.005 0.000 0.762 79 E CB 1.826 31.485 29.700 -0.068 0.000 1.199 79 E HN 0.657 nan 8.360 nan 0.000 0.422 80 G N 1.879 110.734 108.800 0.093 0.000 2.328 80 G HA2 0.020 3.980 3.960 -0.000 0.000 0.299 80 G HA3 0.020 3.980 3.960 -0.000 0.000 0.299 80 G C -2.001 173.041 174.900 0.236 0.000 1.435 80 G CA -0.958 44.308 45.100 0.277 0.000 0.865 80 G HN 0.474 nan 8.290 nan 0.000 0.601 81 Y N 1.610 122.024 120.300 0.191 0.000 2.650 81 Y HA 0.283 4.833 4.550 -0.000 0.000 0.331 81 Y C 1.290 177.288 175.900 0.163 0.000 1.165 81 Y CA 1.182 59.360 58.100 0.129 0.000 1.473 81 Y CB 0.431 38.945 38.460 0.091 0.000 1.224 81 Y HN 0.987 nan 8.280 nan 0.000 0.533 82 N N 2.973 121.327 118.700 -0.578 0.000 2.714 82 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 82 N C 0.687 176.086 175.510 -0.184 0.000 1.117 82 N CA 0.987 53.746 53.050 -0.484 0.000 0.719 82 N CB -1.268 36.776 38.487 -0.738 0.000 1.081 82 N HN 0.595 nan 8.380 nan 0.000 0.557 83 V N -0.894 118.917 119.914 -0.171 0.000 2.490 83 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 83 V C 1.956 177.888 176.094 -0.269 0.000 1.061 83 V CA 2.144 64.217 62.300 -0.379 0.000 1.064 83 V CB -0.137 31.326 31.823 -0.601 0.000 0.670 83 V HN 0.357 nan 8.190 nan 0.000 0.461 84 V N 0.271 120.083 119.914 -0.171 0.000 2.237 84 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 84 V C 2.597 178.637 176.094 -0.090 0.000 1.046 84 V CA 2.640 64.870 62.300 -0.117 0.000 1.007 84 V CB -0.772 30.999 31.823 -0.087 0.000 0.638 84 V HN 0.495 nan 8.190 nan 0.000 0.445 85 R N -0.094 120.356 120.500 -0.084 0.000 2.115 85 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 85 R C 2.377 178.656 176.300 -0.036 0.000 1.111 85 R CA 1.304 57.370 56.100 -0.057 0.000 0.976 85 R CB -0.525 29.739 30.300 -0.060 0.000 0.870 85 R HN 0.545 nan 8.270 nan 0.000 0.445 86 A N 0.534 123.342 122.820 -0.020 0.000 1.898 86 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 86 A C 2.172 179.770 177.584 0.024 0.000 1.181 86 A CA 1.537 53.599 52.037 0.043 0.000 0.620 86 A CB -0.372 18.753 19.000 0.208 0.000 0.819 86 A HN 0.197 nan 8.150 nan 0.000 0.442 87 S N -0.590 115.110 115.700 -0.001 0.000 2.399 87 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 87 S C 2.155 176.768 174.600 0.022 0.000 1.022 87 S CA 0.904 59.138 58.200 0.056 0.000 0.983 87 S CB -0.293 62.953 63.200 0.076 0.000 0.803 87 S HN 0.457 nan 8.310 nan 0.000 0.480 88 R N 1.355 121.846 120.500 -0.015 0.000 2.073 88 R HA 0.055 4.395 4.340 -0.000 0.000 0.234 88 R C 2.489 178.781 176.300 -0.014 0.000 1.134 88 R CA 1.418 57.505 56.100 -0.022 0.000 0.952 88 R CB -0.985 29.295 30.300 -0.033 0.000 0.850 88 R HN 0.438 nan 8.270 nan 0.000 0.433 89 A N 0.413 123.224 122.820 -0.016 0.000 1.969 89 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 89 A C 2.208 179.778 177.584 -0.024 0.000 1.169 89 A CA 1.215 53.243 52.037 -0.015 0.000 0.635 89 A CB -0.314 18.677 19.000 -0.015 0.000 0.810 89 A HN 0.223 nan 8.150 nan 0.000 0.445 90 M N -0.318 119.255 119.600 -0.046 0.000 2.254 90 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 90 M C 2.053 178.328 176.300 -0.041 0.000 1.066 90 M CA 1.377 56.624 55.300 -0.089 0.000 1.123 90 M CB -0.401 32.064 32.600 -0.224 0.000 1.388 90 M HN 0.690 nan 8.290 nan 0.000 0.425 91 I N -2.273 118.302 120.570 0.007 0.000 2.716 91 I HA 0.315 4.485 4.170 -0.000 0.000 0.259 91 I C 1.097 177.247 176.117 0.055 0.000 1.172 91 I CA 0.429 61.762 61.300 0.055 0.000 1.478 91 I CB -0.823 37.224 38.000 0.079 0.000 1.104 91 I HN 0.304 nan 8.210 nan 0.000 0.439 92 G N 1.505 110.326 108.800 0.036 0.000 2.782 92 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.228 92 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.228 92 G C -0.287 174.659 174.900 0.075 0.000 1.372 92 G CA 0.011 45.145 45.100 0.056 0.000 0.862 92 G HN 0.704 nan 8.290 nan 0.000 0.547 93 H N 0.598 119.681 119.070 0.022 0.000 3.064 93 H HA 0.088 4.644 4.556 -0.000 0.000 0.329 93 H C 2.255 177.608 175.328 0.043 0.000 1.020 93 H CA 1.397 57.462 56.048 0.028 0.000 1.402 93 H CB 0.445 30.218 29.762 0.018 0.000 1.379 93 H HN 0.593 nan 8.280 nan 0.000 0.594 94 T N 2.765 117.228 114.554 -0.152 0.000 2.699 94 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 94 T C 0.684 175.518 174.700 0.225 0.000 1.036 94 T CA 1.776 63.898 62.100 0.035 0.000 1.147 94 T CB -0.190 68.645 68.868 -0.055 0.000 0.862 94 T HN 0.563 nan 8.240 nan 0.000 0.446 95 D N 1.076 121.804 120.400 0.546 0.000 2.508 95 D HA 0.280 4.920 4.640 -0.000 0.000 0.224 95 D C 1.063 177.459 176.300 0.161 0.000 1.171 95 D CA -0.072 54.101 54.000 0.287 0.000 1.006 95 D CB 0.026 40.928 40.800 0.170 0.000 1.073 95 D HN -0.042 nan 8.370 nan 0.000 0.513 96 S N 2.096 117.871 115.700 0.125 0.000 2.414 96 S HA -0.352 4.117 4.470 -0.000 0.000 0.241 96 S C 2.025 176.629 174.600 0.007 0.000 1.079 96 S CA 1.533 59.776 58.200 0.071 0.000 1.087 96 S CB -0.272 62.963 63.200 0.058 0.000 0.927 96 S HN 0.717 nan 8.310 nan 0.000 0.456 97 A N 1.307 124.112 122.820 -0.025 0.000 2.024 97 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 97 A C 1.836 179.374 177.584 -0.077 0.000 1.164 97 A CA 1.711 53.712 52.037 -0.060 0.000 0.643 97 A CB -0.417 18.545 19.000 -0.063 0.000 0.806 97 A HN 0.815 nan 8.150 nan 0.000 0.451 98 E N -0.695 119.437 120.200 -0.113 0.000 2.548 98 E HA 0.547 4.897 4.350 -0.000 0.000 0.206 98 E C 0.351 176.873 176.600 -0.130 0.000 1.005 98 E CA 0.078 56.377 56.400 -0.169 0.000 0.951 98 E CB 0.069 29.585 29.700 -0.306 0.000 1.035 98 E HN 0.396 nan 8.360 nan 0.000 0.470 99 A N 1.296 124.096 122.820 -0.033 0.000 2.388 99 A HA 0.589 4.909 4.320 -0.000 0.000 0.257 99 A C 0.460 178.042 177.584 -0.003 0.000 1.095 99 A CA 0.002 52.063 52.037 0.040 0.000 0.791 99 A CB 0.501 19.545 19.000 0.074 0.000 1.029 99 A HN 0.432 nan 8.150 nan 0.000 0.489 100 A N 4.173 126.996 122.820 0.004 0.000 2.440 100 A HA 0.569 4.889 4.320 -0.000 0.000 0.251 100 A C -2.148 175.415 177.584 -0.035 0.000 1.089 100 A CA -1.311 50.714 52.037 -0.019 0.000 0.779 100 A CB -0.409 18.584 19.000 -0.012 0.000 1.022 100 A HN 0.670 nan 8.150 nan 0.000 0.492 101 P HA 0.245 nan 4.420 nan 0.000 0.268 101 P C 0.905 178.163 177.300 -0.071 0.000 1.204 101 P CA 1.387 64.442 63.100 -0.074 0.000 0.768 101 P CB 1.024 32.680 31.700 -0.074 0.000 0.842 102 G N 1.714 110.459 108.800 -0.092 0.000 2.307 102 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.210 102 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.210 102 G C 0.326 175.184 174.900 -0.070 0.000 1.005 102 G CA 0.239 45.291 45.100 -0.081 0.000 0.634 102 G HN 0.855 nan 8.290 nan 0.000 0.496 103 T N -0.488 114.035 114.554 -0.052 0.000 2.874 103 T HA 0.703 5.053 4.350 -0.000 0.000 0.281 103 T C 1.750 176.451 174.700 0.002 0.000 0.994 103 T CA -0.075 62.010 62.100 -0.024 0.000 1.015 103 T CB 1.551 70.421 68.868 0.002 0.000 1.028 103 T HN 0.248 nan 8.240 nan 0.000 0.523 104 I N 0.284 120.893 120.570 0.066 0.000 2.226 104 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 104 I C 3.067 179.317 176.117 0.222 0.000 1.100 104 I CA 1.266 62.690 61.300 0.207 0.000 1.374 104 I CB -0.348 37.787 38.000 0.225 0.000 1.057 104 I HN 0.655 nan 8.210 nan 0.000 0.413 105 R N 0.605 121.190 120.500 0.141 0.000 2.090 105 R HA -0.056 4.284 4.340 -0.000 0.000 0.228 105 R C 2.433 178.772 176.300 0.065 0.000 1.110 105 R CA 1.306 57.483 56.100 0.130 0.000 0.973 105 R CB -0.630 29.741 30.300 0.118 0.000 0.869 105 R HN 0.421 nan 8.270 nan 0.000 0.440 106 G N 0.618 109.429 108.800 0.019 0.000 2.448 106 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 106 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 106 G C 0.766 175.602 174.900 -0.107 0.000 1.127 106 G CA 0.927 46.006 45.100 -0.035 0.000 0.766 106 G HN 0.222 nan 8.290 nan 0.000 0.552 107 D N -0.497 119.788 120.400 -0.192 0.000 2.277 107 D HA 0.101 4.741 4.640 -0.000 0.000 0.209 107 D C 1.556 177.523 176.300 -0.556 0.000 0.970 107 D CA 0.389 54.117 54.000 -0.454 0.000 0.874 107 D CB 0.005 40.346 40.800 -0.764 0.000 0.982 107 D HN 0.451 nan 8.370 nan 0.000 0.504 108 F N -0.372 119.584 119.950 0.010 0.000 2.724 108 F HA 0.224 4.751 4.527 -0.000 0.000 0.306 108 F C 1.059 176.868 175.800 0.015 0.000 1.100 108 F CA -0.279 57.731 58.000 0.017 0.000 1.255 108 F CB 0.872 39.893 39.000 0.035 0.000 1.072 108 F HN -0.275 nan 8.300 nan 0.000 0.589 109 S N -0.727 115.068 115.700 0.159 0.000 2.600 109 S HA 0.585 5.055 4.470 -0.000 0.000 0.300 109 S C 0.037 174.627 174.600 -0.018 0.000 1.087 109 S CA -0.427 57.827 58.200 0.090 0.000 0.965 109 S CB 2.070 65.347 63.200 0.127 0.000 1.089 109 S HN -0.092 nan 8.310 nan 0.000 0.496 110 V N 2.558 122.392 119.914 -0.132 0.000 3.539 110 V HA 0.358 4.478 4.120 -0.000 0.000 0.262 110 V C -0.127 175.788 176.094 -0.298 0.000 1.381 110 V CA 0.254 62.403 62.300 -0.252 0.000 1.060 110 V CB -0.131 31.481 31.823 -0.353 0.000 0.842 110 V HN 0.874 nan 8.190 nan 0.000 0.445 111 H N 0.150 119.218 119.070 -0.004 0.000 2.499 111 H HA 0.386 4.942 4.556 -0.000 0.000 0.352 111 H C 1.067 176.388 175.328 -0.011 0.000 1.237 111 H CA 0.037 56.068 56.048 -0.028 0.000 1.343 111 H CB 1.328 31.049 29.762 -0.067 0.000 1.578 111 H HN 0.105 nan 8.280 nan 0.000 0.577 112 I N -1.294 119.347 120.570 0.119 0.000 2.628 112 I HA -0.033 4.137 4.170 -0.000 0.000 0.255 112 I C 1.881 178.014 176.117 0.027 0.000 1.119 112 I CA 0.326 61.669 61.300 0.070 0.000 1.448 112 I CB -1.338 36.684 38.000 0.037 0.000 1.133 112 I HN 0.241 nan 8.210 nan 0.000 0.438 113 S N 1.486 117.151 115.700 -0.060 0.000 2.380 113 S HA -0.052 4.418 4.470 -0.000 0.000 0.213 113 S C 1.111 175.542 174.600 -0.282 0.000 1.037 113 S CA 0.988 59.063 58.200 -0.209 0.000 1.034 113 S CB -0.359 62.634 63.200 -0.345 0.000 1.022 113 S HN 0.364 nan 8.310 nan 0.000 0.418 114 R N 3.083 123.374 120.500 -0.349 0.000 2.441 114 R HA 0.132 4.472 4.340 -0.000 0.000 0.300 114 R C -0.330 176.022 176.300 0.085 0.000 1.284 114 R CA -0.097 55.845 56.100 -0.263 0.000 1.069 114 R CB -0.232 29.921 30.300 -0.245 0.000 1.087 114 R HN 0.420 nan 8.270 nan 0.000 0.519 115 N N 1.890 120.695 118.700 0.174 0.000 2.458 115 N HA 0.017 4.757 4.740 -0.000 0.000 0.274 115 N C 0.585 176.216 175.510 0.202 0.000 1.242 115 N CA -0.501 52.659 53.050 0.183 0.000 0.904 115 N CB 0.375 38.961 38.487 0.164 0.000 1.206 115 N HN 0.228 nan 8.380 nan 0.000 0.510 116 V N -0.842 119.202 119.914 0.217 0.000 0.474 116 V HA -0.350 3.770 4.120 -0.000 0.000 0.092 116 V C 0.663 176.846 176.094 0.150 0.000 2.443 116 V CA 2.381 64.785 62.300 0.174 0.000 3.665 116 V CB -1.416 30.498 31.823 0.151 0.000 0.947 116 V HN 0.668 nan 8.190 nan 0.000 0.992 117 I N -1.822 118.847 120.570 0.165 0.000 3.095 117 I HA 0.718 4.888 4.170 -0.000 0.000 0.310 117 I C -0.769 175.459 176.117 0.185 0.000 1.196 117 I CA -0.837 60.551 61.300 0.148 0.000 0.985 117 I CB 2.426 40.510 38.000 0.140 0.000 1.250 117 I HN 0.447 nan 8.210 nan 0.000 0.446 118 H N 4.594 123.703 119.070 0.065 0.000 2.717 118 H HA 0.867 5.423 4.556 -0.000 0.000 0.366 118 H C -1.695 173.660 175.328 0.045 0.000 1.132 118 H CA -0.278 55.816 56.048 0.077 0.000 1.180 118 H CB 2.012 31.819 29.762 0.075 0.000 1.678 118 H HN 0.730 nan 8.280 nan 0.000 0.537 119 A N 2.933 125.202 122.820 -0.919 0.000 2.486 119 A HA 0.518 4.838 4.320 -0.000 0.000 0.300 119 A C -0.738 176.469 177.584 -0.628 0.000 1.048 119 A CA -0.719 50.973 52.037 -0.576 0.000 0.696 119 A CB 1.373 20.257 19.000 -0.193 0.000 1.278 119 A HN 0.731 nan 8.150 nan 0.000 0.405 120 S N 1.024 116.560 115.700 -0.273 0.000 2.558 120 S HA 0.133 4.603 4.470 -0.000 0.000 0.288 120 S C 0.794 175.351 174.600 -0.072 0.000 1.318 120 S CA 0.708 58.868 58.200 -0.066 0.000 1.056 120 S CB 0.505 63.710 63.200 0.008 0.000 0.853 120 S HN 0.815 nan 8.310 nan 0.000 0.505 121 D N -0.060 120.329 120.400 -0.018 0.000 2.350 121 D HA 0.076 4.716 4.640 -0.000 0.000 0.213 121 D C 0.506 176.797 176.300 -0.016 0.000 1.031 121 D CA 0.095 54.085 54.000 -0.017 0.000 0.861 121 D CB -0.010 40.795 40.800 0.008 0.000 0.926 121 D HN 0.411 nan 8.370 nan 0.000 0.520 122 S N -2.106 113.586 115.700 -0.013 0.000 2.611 122 S HA 0.302 4.772 4.470 -0.000 0.000 0.268 122 S C 0.568 175.159 174.600 -0.015 0.000 1.156 122 S CA -0.423 57.768 58.200 -0.015 0.000 0.817 122 S CB 1.177 64.373 63.200 -0.006 0.000 1.122 122 S HN -0.199 nan 8.310 nan 0.000 0.466 123 V N 2.046 121.948 119.914 -0.019 0.000 2.295 123 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 123 V C 2.927 179.018 176.094 -0.005 0.000 1.049 123 V CA 2.393 64.683 62.300 -0.018 0.000 1.024 123 V CB -1.105 30.706 31.823 -0.020 0.000 0.648 123 V HN 0.994 nan 8.190 nan 0.000 0.447 124 E N 1.238 121.438 120.200 -0.000 0.000 2.150 124 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 124 E C 2.266 178.874 176.600 0.013 0.000 0.985 124 E CA 1.671 58.074 56.400 0.006 0.000 0.814 124 E CB -0.801 28.902 29.700 0.005 0.000 0.752 124 E HN 0.497 nan 8.360 nan 0.000 0.466 125 G N 1.479 110.286 108.800 0.012 0.000 2.402 125 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 125 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 125 G C 1.827 176.752 174.900 0.041 0.000 1.162 125 G CA 1.517 46.629 45.100 0.020 0.000 0.777 125 G HN 0.485 nan 8.290 nan 0.000 0.539 126 A N 0.334 123.173 122.820 0.032 0.000 1.877 126 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 126 A C 2.405 180.020 177.584 0.051 0.000 1.186 126 A CA 1.959 54.020 52.037 0.040 0.000 0.620 126 A CB -0.426 18.576 19.000 0.003 0.000 0.822 126 A HN 0.314 nan 8.150 nan 0.000 0.443 127 Q N -0.589 119.231 119.800 0.033 0.000 2.096 127 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 127 Q C 2.231 178.267 176.000 0.059 0.000 0.982 127 Q CA 1.902 57.727 55.803 0.036 0.000 0.850 127 Q CB -0.459 28.293 28.738 0.022 0.000 0.901 127 Q HN 0.781 nan 8.270 nan 0.000 0.422 128 R N 0.954 121.488 120.500 0.057 0.000 2.062 128 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 128 R C 2.036 178.409 176.300 0.122 0.000 1.136 128 R CA 1.517 57.657 56.100 0.065 0.000 0.948 128 R CB 0.031 30.355 30.300 0.039 0.000 0.845 128 R HN 0.296 nan 8.270 nan 0.000 0.430 129 E N 0.278 120.575 120.200 0.162 0.000 2.085 129 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 129 E C 2.093 178.932 176.600 0.398 0.000 0.994 129 E CA 1.594 58.185 56.400 0.318 0.000 0.801 129 E CB -0.169 29.723 29.700 0.320 0.000 0.743 129 E HN 0.434 nan 8.360 nan 0.000 0.453 130 I N 1.241 121.966 120.570 0.258 0.000 2.179 130 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 130 I C 2.518 178.813 176.117 0.296 0.000 1.088 130 I CA 1.316 62.779 61.300 0.271 0.000 1.357 130 I CB -0.297 37.767 38.000 0.107 0.000 1.051 130 I HN 0.124 nan 8.210 nan 0.000 0.409 131 Q N 0.060 119.973 119.800 0.188 0.000 2.170 131 Q HA -0.227 4.113 4.340 -0.000 0.000 0.203 131 Q C 2.260 178.339 176.000 0.131 0.000 0.976 131 Q CA 1.277 57.163 55.803 0.140 0.000 0.858 131 Q CB -0.175 28.612 28.738 0.082 0.000 0.907 131 Q HN 0.403 nan 8.270 nan 0.000 0.433 132 L N -0.728 120.585 121.223 0.151 0.000 2.027 132 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 132 L C 1.411 178.247 176.870 -0.056 0.000 1.074 132 L CA 1.811 56.668 54.840 0.028 0.000 0.745 132 L CB -0.318 41.761 42.059 0.032 0.000 0.898 132 L HN 0.225 nan 8.230 nan 0.000 0.433 133 W N -1.880 119.425 121.300 0.010 0.000 2.737 133 W HA 0.196 4.856 4.660 -0.000 0.000 0.262 133 W C 0.365 176.686 176.519 -0.329 0.000 1.282 133 W CA -0.259 56.986 57.345 -0.168 0.000 1.386 133 W CB -0.132 29.197 29.460 -0.218 0.000 1.099 133 W HN -0.133 nan 8.180 nan 0.000 0.621 134 F N 0.269 120.326 119.950 0.178 0.000 2.577 134 F HA 0.377 4.904 4.527 -0.000 0.000 0.318 134 F C 0.468 176.296 175.800 0.047 0.000 1.065 134 F CA -1.283 56.772 58.000 0.092 0.000 0.929 134 F CB 1.187 40.228 39.000 0.067 0.000 1.237 134 F HN -0.432 nan 8.300 nan 0.000 0.468 135 Q N 0.419 120.358 119.800 0.232 0.000 2.221 135 Q HA 0.289 4.629 4.340 -0.000 0.000 0.242 135 Q C 0.675 176.755 176.000 0.133 0.000 0.940 135 Q CA -0.515 55.366 55.803 0.131 0.000 0.896 135 Q CB 1.694 30.480 28.738 0.080 0.000 1.226 135 Q HN 0.718 nan 8.270 nan 0.000 0.463 136 S N 0.604 116.352 115.700 0.080 0.000 2.400 136 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 136 S C 1.688 176.315 174.600 0.045 0.000 1.025 136 S CA 1.577 59.808 58.200 0.052 0.000 0.993 136 S CB -0.140 63.080 63.200 0.033 0.000 0.808 136 S HN 0.760 nan 8.310 nan 0.000 0.478 137 S N 0.753 116.484 115.700 0.052 0.000 2.607 137 S HA 0.142 4.612 4.470 -0.000 0.000 0.224 137 S C 0.998 175.632 174.600 0.056 0.000 0.969 137 S CA 0.144 58.370 58.200 0.043 0.000 0.927 137 S CB -0.164 63.058 63.200 0.036 0.000 0.772 137 S HN 0.519 nan 8.310 nan 0.000 0.533 138 E N 0.287 120.539 120.200 0.088 0.000 2.489 138 E HA 0.305 4.655 4.350 -0.000 0.000 0.204 138 E C -0.350 176.277 176.600 0.045 0.000 1.006 138 E CA -0.118 56.355 56.400 0.121 0.000 0.936 138 E CB 0.351 30.219 29.700 0.280 0.000 1.002 138 E HN 0.530 nan 8.360 nan 0.000 0.488 139 L N 2.149 123.367 121.223 -0.009 0.000 2.289 139 L HA 0.325 4.665 4.340 -0.000 0.000 0.285 139 L C -0.184 176.669 176.870 -0.028 0.000 1.049 139 L CA -0.934 53.854 54.840 -0.087 0.000 0.804 139 L CB 1.361 43.353 42.059 -0.113 0.000 1.195 139 L HN -0.129 nan 8.230 nan 0.000 0.428 140 V N 0.079 119.987 119.914 -0.011 0.000 2.444 140 V HA 0.530 4.650 4.120 -0.000 0.000 0.294 140 V C -0.070 176.083 176.094 0.098 0.000 1.022 140 V CA -0.292 62.043 62.300 0.057 0.000 0.850 140 V CB 1.645 33.520 31.823 0.087 0.000 0.992 140 V HN 0.700 nan 8.190 nan 0.000 0.426 141 S N 8.070 123.812 115.700 0.070 0.000 2.422 141 S HA 0.660 5.130 4.470 -0.000 0.000 0.298 141 S C -0.434 174.242 174.600 0.127 0.000 1.118 141 S CA -0.638 57.578 58.200 0.028 0.000 1.083 141 S CB 0.347 63.539 63.200 -0.014 0.000 0.971 141 S HN 0.997 nan 8.310 nan 0.000 0.478 142 W N 0.000 121.290 121.300 -0.017 0.000 2.388 142 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 142 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 142 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 142 W HN 0.000 nan 8.180 nan 0.000 0.535