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 2igf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSNSDGD TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.002 54.000 0.003 0.000 0.868 1 D CB 0.000 40.806 40.800 0.009 0.000 0.688 2 V N 1.136 121.061 119.914 0.019 0.000 2.739 2 V HA 0.585 4.704 4.120 -0.001 0.000 0.293 2 V C -1.970 174.137 176.094 0.022 0.000 1.199 2 V CA -0.644 61.674 62.300 0.030 0.000 0.931 2 V CB 1.343 33.203 31.823 0.062 0.000 1.052 2 V HN 0.611 nan 8.190 nan 0.000 0.441 3 L N 6.717 127.959 121.223 0.031 0.000 2.349 3 L HA 0.745 5.084 4.340 -0.001 0.000 0.275 3 L C -0.137 176.756 176.870 0.039 0.000 1.115 3 L CA 0.156 55.019 54.840 0.038 0.000 0.820 3 L CB 1.417 43.500 42.059 0.040 0.000 1.135 3 L HN 0.905 nan 8.230 nan 0.000 0.445 4 M N 4.530 124.156 119.600 0.043 0.000 2.027 4 M HA 0.390 4.870 4.480 -0.001 0.000 0.329 4 M C -0.554 175.787 176.300 0.068 0.000 0.971 4 M CA -0.031 55.292 55.300 0.039 0.000 0.933 4 M CB 0.990 33.597 32.600 0.011 0.000 1.392 4 M HN 0.749 nan 8.290 nan 0.000 0.394 5 T N 2.654 117.254 114.554 0.076 0.000 2.913 5 T HA 0.493 4.843 4.350 -0.001 0.000 0.287 5 T C -0.587 174.176 174.700 0.104 0.000 1.008 5 T CA -0.699 61.452 62.100 0.085 0.000 1.067 5 T CB 1.243 70.156 68.868 0.075 0.000 0.996 5 T HN 0.645 nan 8.240 nan 0.000 0.513 6 Q N 0.278 120.147 119.800 0.114 0.000 2.289 6 Q HA 0.538 4.877 4.340 -0.001 0.000 0.270 6 Q C -1.643 174.434 176.000 0.128 0.000 1.038 6 Q CA -0.524 55.366 55.803 0.146 0.000 0.812 6 Q CB 2.033 30.868 28.738 0.161 0.000 1.300 6 Q HN 0.711 nan 8.270 nan 0.000 0.427 7 T N 4.349 118.984 114.554 0.135 0.000 2.933 7 T HA 0.595 4.944 4.350 -0.001 0.000 0.305 7 T C -2.744 172.010 174.700 0.091 0.000 1.092 7 T CA -1.005 61.154 62.100 0.098 0.000 1.008 7 T CB 1.858 70.775 68.868 0.082 0.000 1.102 7 T HN 0.479 nan 8.240 nan 0.000 0.469 8 P HA 0.412 nan 4.420 nan 0.000 0.284 8 P C 0.460 177.795 177.300 0.057 0.000 1.292 8 P CA -0.570 62.562 63.100 0.053 0.000 0.800 8 P CB 1.080 32.802 31.700 0.037 0.000 1.188 9 L N -0.793 120.457 121.223 0.046 0.000 2.291 9 L HA 0.096 4.435 4.340 -0.001 0.000 0.214 9 L C 1.304 178.197 176.870 0.038 0.000 1.120 9 L CA 1.671 56.536 54.840 0.042 0.000 0.799 9 L CB -0.641 41.436 42.059 0.029 0.000 0.925 9 L HN 0.454 nan 8.230 nan 0.000 0.446 10 S N -1.039 114.683 115.700 0.037 0.000 2.533 10 S HA 0.581 5.050 4.470 -0.001 0.000 0.271 10 S C -1.448 173.178 174.600 0.044 0.000 1.143 10 S CA -0.642 57.584 58.200 0.043 0.000 0.891 10 S CB 1.001 64.218 63.200 0.028 0.000 1.105 10 S HN -0.009 nan 8.310 nan 0.000 0.468 11 L N 4.927 126.182 121.223 0.052 0.000 2.518 11 L HA 0.535 4.875 4.340 -0.001 0.000 0.262 11 L C -2.811 174.089 176.870 0.050 0.000 0.982 11 L CA -1.886 52.976 54.840 0.037 0.000 0.873 11 L CB 2.283 44.352 42.059 0.017 0.000 1.198 11 L HN 0.468 nan 8.230 nan 0.000 0.427 12 P HA 0.352 nan 4.420 nan 0.000 0.281 12 P C -1.138 176.189 177.300 0.045 0.000 1.252 12 P CA -0.206 62.944 63.100 0.084 0.000 0.778 12 P CB 1.897 33.667 31.700 0.117 0.000 0.895 13 V N 2.343 122.276 119.914 0.032 0.000 3.120 13 V HA 0.492 4.611 4.120 -0.001 0.000 0.303 13 V C -0.852 175.232 176.094 -0.016 0.000 1.238 13 V CA -0.480 61.818 62.300 -0.003 0.000 1.008 13 V CB 2.769 34.576 31.823 -0.026 0.000 1.064 13 V HN 0.622 nan 8.190 nan 0.000 0.434 14 S N 3.550 119.232 115.700 -0.031 0.000 2.537 14 S HA 0.763 5.232 4.470 -0.001 0.000 0.301 14 S C -0.769 173.802 174.600 -0.049 0.000 1.092 14 S CA -0.784 57.389 58.200 -0.045 0.000 1.048 14 S CB 1.505 64.680 63.200 -0.042 0.000 1.053 14 S HN 0.579 nan 8.310 nan 0.000 0.501 15 L N 2.522 123.713 121.223 -0.053 0.000 2.737 15 L HA 0.356 4.695 4.340 -0.001 0.000 0.275 15 L C 1.448 178.289 176.870 -0.049 0.000 1.179 15 L CA 1.265 56.075 54.840 -0.049 0.000 0.970 15 L CB -1.075 40.956 42.059 -0.046 0.000 1.268 15 L HN 1.210 nan 8.230 nan 0.000 0.485 16 G N 1.126 109.893 108.800 -0.055 0.000 2.205 16 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.180 16 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.180 16 G C -0.022 174.842 174.900 -0.060 0.000 1.004 16 G CA -0.214 44.853 45.100 -0.054 0.000 0.670 16 G HN 0.560 nan 8.290 nan 0.000 0.496 17 D N -0.295 120.067 120.400 -0.065 0.000 2.589 17 D HA 0.632 5.271 4.640 -0.001 0.000 0.268 17 D C 0.364 176.610 176.300 -0.090 0.000 1.182 17 D CA -0.221 53.739 54.000 -0.067 0.000 1.087 17 D CB 0.486 41.253 40.800 -0.054 0.000 1.186 17 D HN 0.212 nan 8.370 nan 0.000 0.620 18 Q N -0.426 119.319 119.800 -0.092 0.000 2.345 18 Q HA 0.723 5.062 4.340 -0.001 0.000 0.268 18 Q C -1.793 174.133 176.000 -0.123 0.000 1.054 18 Q CA -0.937 54.795 55.803 -0.118 0.000 0.835 18 Q CB 1.980 30.657 28.738 -0.102 0.000 1.339 18 Q HN 0.465 nan 8.270 nan 0.000 0.447 19 A N 1.851 124.573 122.820 -0.164 0.000 2.374 19 A HA 0.675 4.994 4.320 -0.001 0.000 0.305 19 A C -1.209 176.264 177.584 -0.185 0.000 1.053 19 A CA -0.544 51.397 52.037 -0.161 0.000 0.726 19 A CB 1.938 20.823 19.000 -0.192 0.000 1.229 19 A HN 0.587 nan 8.150 nan 0.000 0.431 20 S N 1.534 117.147 115.700 -0.145 0.000 2.456 20 S HA 0.609 5.078 4.470 -0.001 0.000 0.316 20 S C -0.494 174.027 174.600 -0.131 0.000 1.089 20 S CA -0.206 57.905 58.200 -0.149 0.000 1.101 20 S CB 0.537 63.682 63.200 -0.092 0.000 0.995 20 S HN 0.523 nan 8.310 nan 0.000 0.468 21 I N 3.003 123.464 120.570 -0.182 0.000 2.437 21 I HA 0.507 4.676 4.170 -0.001 0.000 0.298 21 I C 0.276 176.417 176.117 0.041 0.000 0.984 21 I CA 0.096 61.359 61.300 -0.061 0.000 1.214 21 I CB 1.862 39.828 38.000 -0.056 0.000 1.365 21 I HN 0.667 nan 8.210 nan 0.000 0.469 22 S N 3.867 119.682 115.700 0.192 0.000 2.569 22 S HA 0.795 5.264 4.470 -0.001 0.000 0.280 22 S C -1.010 173.813 174.600 0.371 0.000 1.111 22 S CA -0.846 57.540 58.200 0.309 0.000 0.887 22 S CB 1.764 65.065 63.200 0.168 0.000 1.095 22 S HN 0.817 nan 8.310 nan 0.000 0.476 23 c N 1.565 120.414 118.600 0.415 0.000 2.898 23 c HA 0.889 5.458 4.570 -0.001 0.000 0.304 23 c C -1.047 173.206 174.090 0.272 0.000 1.237 23 c CA -0.263 56.228 56.329 0.270 0.000 1.529 23 c CB 1.411 43.986 42.510 0.110 0.000 2.021 23 c HN 1.163 nan 8.230 nan 0.000 0.474 24 R N 2.373 122.986 120.500 0.188 0.000 2.584 24 R HA 0.634 4.973 4.340 -0.001 0.000 0.276 24 R C -1.062 175.321 176.300 0.137 0.000 1.046 24 R CA 0.002 56.216 56.100 0.189 0.000 0.906 24 R CB 2.268 32.649 30.300 0.134 0.000 1.215 24 R HN 0.984 nan 8.270 nan 0.000 0.449 25 S N 1.537 117.328 115.700 0.151 0.000 2.501 25 S HA 0.209 4.678 4.470 -0.001 0.000 0.301 25 S C 0.173 174.824 174.600 0.084 0.000 1.096 25 S CA -1.009 57.251 58.200 0.098 0.000 1.063 25 S CB 1.525 64.786 63.200 0.101 0.000 1.042 25 S HN 0.744 nan 8.310 nan 0.000 0.494 26 N N 0.836 119.575 118.700 0.064 0.000 2.416 26 N HA 0.122 4.861 4.740 -0.001 0.000 0.215 26 N C 0.083 175.630 175.510 0.061 0.000 1.208 26 N CA -0.301 52.783 53.050 0.056 0.000 0.834 26 N CB -0.181 38.332 38.487 0.043 0.000 1.072 26 N HN 0.454 nan 8.380 nan 0.000 0.472 27 S N -0.621 115.122 115.700 0.072 0.000 2.653 27 S HA -0.038 4.431 4.470 -0.001 0.000 0.259 27 S C 0.653 175.282 174.600 0.048 0.000 1.076 27 S CA -0.267 57.965 58.200 0.054 0.000 1.051 27 S CB 0.195 63.423 63.200 0.047 0.000 0.994 27 S HN 0.638 nan 8.310 nan 0.000 0.552 28 D N 1.668 122.103 120.400 0.059 0.000 2.323 28 D HA 0.168 4.807 4.640 -0.001 0.000 0.239 28 D C 1.294 177.617 176.300 0.039 0.000 1.129 28 D CA 0.767 54.797 54.000 0.051 0.000 0.865 28 D CB -0.157 40.682 40.800 0.065 0.000 0.913 28 D HN 0.430 nan 8.370 nan 0.000 0.517 29 G N 0.860 109.681 108.800 0.034 0.000 2.212 29 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.266 29 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.266 29 G C -0.166 174.730 174.900 -0.006 0.000 0.978 29 G CA 0.194 45.304 45.100 0.017 0.000 0.632 29 G HN 0.429 nan 8.290 nan 0.000 0.537 30 D N 1.198 121.589 120.400 -0.015 0.000 2.277 30 D HA 0.503 5.142 4.640 -0.001 0.000 0.249 30 D C 0.098 176.332 176.300 -0.111 0.000 1.134 30 D CA 0.461 54.381 54.000 -0.133 0.000 0.863 30 D CB 1.203 41.879 40.800 -0.207 0.000 1.143 30 D HN 0.049 nan 8.370 nan 0.000 0.458 31 T N 3.311 117.779 114.554 -0.144 0.000 2.853 31 T HA 0.168 4.517 4.350 -0.001 0.000 0.317 31 T C -0.025 174.611 174.700 -0.108 0.000 1.059 31 T CA -0.421 61.663 62.100 -0.026 0.000 0.954 31 T CB -0.103 68.827 68.868 0.104 0.000 0.994 31 T HN 0.160 nan 8.240 nan 0.000 0.479 32 Y N 3.449 123.694 120.300 -0.092 0.000 2.736 32 Y HA 0.407 4.957 4.550 -0.001 0.000 0.339 32 Y C 0.164 175.921 175.900 -0.238 0.000 1.301 32 Y CA -0.771 57.262 58.100 -0.112 0.000 1.676 32 Y CB 0.011 38.407 38.460 -0.107 0.000 1.725 32 Y HN 0.495 nan 8.280 nan 0.000 0.466 33 L N 2.292 123.386 121.223 -0.215 0.000 2.287 33 L HA 0.551 4.890 4.340 -0.001 0.000 0.287 33 L C -0.819 175.889 176.870 -0.269 0.000 1.022 33 L CA -0.415 54.153 54.840 -0.455 0.000 0.814 33 L CB 0.885 42.344 42.059 -1.000 0.000 1.217 33 L HN 0.257 nan 8.230 nan 0.000 0.420 34 E N 3.334 123.389 120.200 -0.243 0.000 2.235 34 E HA 0.537 4.886 4.350 -0.001 0.000 0.265 34 E C -1.857 174.490 176.600 -0.421 0.000 0.940 34 E CA -0.006 56.273 56.400 -0.202 0.000 0.819 34 E CB 1.366 30.990 29.700 -0.125 0.000 1.206 34 E HN 0.439 nan 8.360 nan 0.000 0.409 35 W N 1.246 122.399 121.300 -0.245 0.000 2.683 35 W HA 0.455 5.114 4.660 -0.002 0.000 0.329 35 W C -1.063 175.298 176.519 -0.264 0.000 1.037 35 W CA -0.438 56.848 57.345 -0.099 0.000 1.232 35 W CB 0.956 30.443 29.460 0.044 0.000 1.390 35 W HN 0.418 nan 8.180 nan 0.000 0.465 36 Y N 2.859 123.330 120.300 0.286 0.000 2.509 36 Y HA 0.661 5.210 4.550 -0.001 0.000 0.341 36 Y C -0.463 175.520 175.900 0.139 0.000 1.038 36 Y CA -1.379 56.820 58.100 0.164 0.000 1.089 36 Y CB 1.704 40.246 38.460 0.137 0.000 1.241 36 Y HN 0.166 nan 8.280 nan 0.000 0.468 37 L N 2.665 123.981 121.223 0.155 0.000 2.343 37 L HA 0.481 4.820 4.340 -0.001 0.000 0.278 37 L C -0.946 175.902 176.870 -0.037 0.000 0.996 37 L CA -0.591 54.190 54.840 -0.098 0.000 0.831 37 L CB 1.673 43.598 42.059 -0.222 0.000 1.232 37 L HN 0.707 nan 8.230 nan 0.000 0.413 38 Q N 4.263 124.042 119.800 -0.035 0.000 2.466 38 Q HA 0.316 4.655 4.340 -0.001 0.000 0.242 38 Q C -0.764 175.217 176.000 -0.031 0.000 1.046 38 Q CA -0.458 55.358 55.803 0.021 0.000 0.841 38 Q CB 0.690 29.516 28.738 0.146 0.000 1.193 38 Q HN 0.599 nan 8.270 nan 0.000 0.508 39 K N 4.104 124.486 120.400 -0.030 0.000 2.350 39 K HA 0.163 4.482 4.320 -0.001 0.000 0.279 39 K C -2.295 174.305 176.600 0.001 0.000 1.027 39 K CA -1.530 54.746 56.287 -0.018 0.000 0.969 39 K CB 0.694 33.189 32.500 -0.007 0.000 0.954 39 K HN 0.396 nan 8.250 nan 0.000 0.474 40 P HA -0.280 nan 4.420 nan 0.000 0.110 40 P C 0.241 177.547 177.300 0.011 0.000 0.739 40 P CA 1.935 65.044 63.100 0.015 0.000 1.065 40 P CB -0.416 31.294 31.700 0.016 0.000 1.586 41 G N 1.764 110.570 108.800 0.011 0.000 2.345 41 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 41 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 41 G C 0.328 175.228 174.900 -0.000 0.000 1.058 41 G CA -0.038 45.065 45.100 0.006 0.000 0.632 41 G HN 0.535 nan 8.290 nan 0.000 0.508 42 Q N 0.752 120.551 119.800 -0.001 0.000 2.189 42 Q HA 0.656 4.995 4.340 -0.001 0.000 0.193 42 Q C 0.492 176.485 176.000 -0.013 0.000 1.034 42 Q CA 0.045 55.844 55.803 -0.006 0.000 1.062 42 Q CB 0.856 29.593 28.738 -0.002 0.000 1.118 42 Q HN 0.544 nan 8.270 nan 0.000 0.569 43 S N -0.142 115.546 115.700 -0.021 0.000 2.690 43 S HA 0.553 5.022 4.470 -0.001 0.000 0.291 43 S C -2.490 172.089 174.600 -0.036 0.000 1.138 43 S CA -1.515 56.660 58.200 -0.041 0.000 1.013 43 S CB 0.814 63.983 63.200 -0.053 0.000 1.053 43 S HN 0.267 nan 8.310 nan 0.000 0.539 44 P HA 0.303 nan 4.420 nan 0.000 0.271 44 P C -0.685 176.628 177.300 0.022 0.000 1.216 44 P CA -0.322 62.768 63.100 -0.017 0.000 0.776 44 P CB 0.425 32.064 31.700 -0.101 0.000 0.881 45 K N 2.037 122.491 120.400 0.089 0.000 2.208 45 K HA 0.451 4.771 4.320 -0.001 0.000 0.247 45 K C -0.235 176.447 176.600 0.137 0.000 0.953 45 K CA -0.887 55.447 56.287 0.078 0.000 0.837 45 K CB 1.400 33.922 32.500 0.037 0.000 1.131 45 K HN 0.451 nan 8.250 nan 0.000 0.431 46 L N 3.495 124.695 121.223 -0.038 0.000 2.349 46 L HA 0.193 4.532 4.340 -0.001 0.000 0.275 46 L C 0.739 177.544 176.870 -0.108 0.000 1.115 46 L CA -0.026 54.672 54.840 -0.237 0.000 0.820 46 L CB 0.579 42.266 42.059 -0.619 0.000 1.135 46 L HN 0.526 nan 8.230 nan 0.000 0.445 47 L N 4.335 125.514 121.223 -0.074 0.000 2.777 47 L HA 0.292 4.631 4.340 -0.001 0.000 0.172 47 L C -0.146 176.760 176.870 0.061 0.000 1.179 47 L CA -0.147 54.680 54.840 -0.022 0.000 0.859 47 L CB 0.336 42.327 42.059 -0.113 0.000 1.269 47 L HN 0.406 nan 8.230 nan 0.000 0.511 48 I N 0.373 120.996 120.570 0.089 0.000 2.441 48 I HA 0.290 4.459 4.170 -0.001 0.000 0.295 48 I C -1.070 175.101 176.117 0.089 0.000 0.994 48 I CA -0.569 60.790 61.300 0.098 0.000 1.144 48 I CB 1.425 39.557 38.000 0.219 0.000 1.314 48 I HN 0.094 nan 8.210 nan 0.000 0.445 49 Y N 3.159 123.498 120.300 0.064 0.000 2.524 49 Y HA 0.507 5.056 4.550 -0.001 0.000 0.347 49 Y C 0.286 176.204 175.900 0.030 0.000 1.005 49 Y CA -2.194 55.911 58.100 0.009 0.000 1.025 49 Y CB 1.180 39.636 38.460 -0.006 0.000 1.275 49 Y HN 0.664 nan 8.280 nan 0.000 0.460 50 K N 2.952 123.457 120.400 0.175 0.000 3.150 50 K HA -0.239 4.080 4.320 -0.001 0.000 0.267 50 K C 0.116 176.704 176.600 -0.021 0.000 1.028 50 K CA 0.964 57.270 56.287 0.033 0.000 0.753 50 K CB -1.128 31.420 32.500 0.080 0.000 1.288 50 K HN 1.041 nan 8.250 nan 0.000 0.473 51 V N -3.948 115.988 119.914 0.036 0.000 0.516 51 V HA -0.481 3.638 4.120 -0.001 0.000 0.092 51 V C 1.217 177.379 176.094 0.113 0.000 2.243 51 V CA 2.535 64.918 62.300 0.139 0.000 3.573 51 V CB -1.384 30.561 31.823 0.202 0.000 0.862 51 V HN 0.518 nan 8.190 nan 0.000 0.902 52 S N -0.099 115.613 115.700 0.019 0.000 2.523 52 S HA 0.202 4.671 4.470 -0.001 0.000 0.217 52 S C 0.506 175.050 174.600 -0.092 0.000 0.996 52 S CA -0.019 58.176 58.200 -0.008 0.000 0.921 52 S CB 0.037 63.230 63.200 -0.011 0.000 0.829 52 S HN 0.763 nan 8.310 nan 0.000 0.495 53 N N 2.278 120.837 118.700 -0.235 0.000 2.493 53 N HA 0.301 5.040 4.740 -0.001 0.000 0.275 53 N C -0.418 174.864 175.510 -0.381 0.000 1.186 53 N CA -0.059 52.770 53.050 -0.368 0.000 0.978 53 N CB 0.812 38.936 38.487 -0.604 0.000 1.184 53 N HN 0.157 nan 8.380 nan 0.000 0.487 54 R N 0.822 121.198 120.500 -0.208 0.000 2.445 54 R HA 0.295 4.635 4.340 -0.001 0.000 0.308 54 R C -0.385 175.979 176.300 0.108 0.000 0.961 54 R CA -0.713 55.366 56.100 -0.034 0.000 0.862 54 R CB 1.195 31.511 30.300 0.026 0.000 1.144 54 R HN 0.437 nan 8.270 nan 0.000 0.447 55 F N 1.749 121.758 119.950 0.098 0.000 2.485 55 F HA 0.048 4.575 4.527 -0.001 0.000 0.327 55 F C 0.631 176.501 175.800 0.116 0.000 1.203 55 F CA -0.059 58.082 58.000 0.236 0.000 1.295 55 F CB 0.825 39.953 39.000 0.214 0.000 1.191 55 F HN 0.496 nan 8.300 nan 0.000 0.588 56 S N 1.700 117.152 115.700 -0.414 0.000 2.548 56 S HA 0.497 4.967 4.470 -0.001 0.000 0.277 56 S C 0.685 175.224 174.600 -0.102 0.000 1.315 56 S CA -0.084 57.982 58.200 -0.224 0.000 1.050 56 S CB 0.832 63.859 63.200 -0.288 0.000 0.918 56 S HN 1.714 nan 8.310 nan 0.000 0.497 57 G N 0.594 109.383 108.800 -0.020 0.000 2.213 57 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.226 57 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.226 57 G C 0.022 174.953 174.900 0.051 0.000 0.992 57 G CA -0.147 44.965 45.100 0.020 0.000 0.632 57 G HN 1.639 nan 8.290 nan 0.000 0.511 58 V N 2.379 122.332 119.914 0.064 0.000 2.432 58 V HA 0.691 4.810 4.120 -0.001 0.000 0.275 58 V C -1.508 174.656 176.094 0.117 0.000 1.043 58 V CA -1.841 60.488 62.300 0.049 0.000 0.925 58 V CB 0.976 32.798 31.823 -0.001 0.000 0.985 58 V HN 0.130 nan 8.190 nan 0.000 0.466 59 P HA 0.029 nan 4.420 nan 0.000 0.267 59 P C -0.167 177.258 177.300 0.208 0.000 1.195 59 P CA 0.260 63.490 63.100 0.215 0.000 0.773 59 P CB 0.308 32.186 31.700 0.295 0.000 0.837 60 D N 1.546 122.012 120.400 0.111 0.000 2.344 60 D HA -0.054 4.585 4.640 -0.001 0.000 0.242 60 D C 0.603 176.925 176.300 0.037 0.000 1.159 60 D CA 0.320 54.364 54.000 0.074 0.000 0.859 60 D CB -0.290 40.531 40.800 0.035 0.000 0.925 60 D HN 0.354 nan 8.370 nan 0.000 0.510 61 R N -0.780 119.737 120.500 0.029 0.000 2.334 61 R HA 0.206 4.545 4.340 -0.001 0.000 0.212 61 R C -0.177 175.978 176.300 -0.242 0.000 0.897 61 R CA -0.197 55.817 56.100 -0.144 0.000 1.056 61 R CB 0.237 30.387 30.300 -0.250 0.000 1.046 61 R HN 0.053 nan 8.270 nan 0.000 0.513 62 F N 1.498 121.428 119.950 -0.033 0.000 2.391 62 F HA 0.268 4.794 4.527 -0.001 0.000 0.359 62 F C 0.510 176.266 175.800 -0.073 0.000 1.122 62 F CA -0.564 57.402 58.000 -0.057 0.000 1.120 62 F CB 1.669 40.664 39.000 -0.009 0.000 1.142 62 F HN -0.178 nan 8.300 nan 0.000 0.483 63 S N 2.800 118.514 115.700 0.024 0.000 2.536 63 S HA 0.906 5.376 4.470 -0.001 0.000 0.287 63 S C -0.609 173.949 174.600 -0.070 0.000 1.101 63 S CA -0.534 57.656 58.200 -0.016 0.000 0.950 63 S CB 1.710 64.884 63.200 -0.043 0.000 1.056 63 S HN 0.870 nan 8.310 nan 0.000 0.481 64 G N 1.307 110.088 108.800 -0.033 0.000 2.524 64 G HA2 0.716 4.675 3.960 -0.001 0.000 0.310 64 G HA3 0.716 4.675 3.960 -0.001 0.000 0.310 64 G C -0.645 174.293 174.900 0.062 0.000 1.279 64 G CA -0.366 44.724 45.100 -0.016 0.000 0.974 64 G HN 1.499 nan 8.290 nan 0.000 0.484 65 S N -0.342 115.423 115.700 0.108 0.000 2.705 65 S HA 0.972 5.441 4.470 -0.001 0.000 0.280 65 S C 0.005 174.699 174.600 0.156 0.000 1.174 65 S CA 0.091 58.350 58.200 0.097 0.000 0.823 65 S CB 1.638 64.855 63.200 0.029 0.000 1.162 65 S HN 2.639 nan 8.310 nan 0.000 0.487 66 G N -0.392 108.436 108.800 0.047 0.000 2.423 66 G HA2 0.418 4.377 3.960 -0.001 0.000 0.684 66 G HA3 0.418 4.377 3.960 -0.001 0.000 0.684 66 G C -0.824 173.928 174.900 -0.246 0.000 1.309 66 G CA -0.229 44.806 45.100 -0.108 0.000 0.950 66 G HN 1.591 nan 8.290 nan 0.000 0.587 67 S N -1.162 114.230 115.700 -0.513 0.000 2.558 67 S HA 0.784 5.253 4.470 -0.001 0.000 0.277 67 S C 0.930 175.259 174.600 -0.451 0.000 1.143 67 S CA 1.224 59.187 58.200 -0.395 0.000 0.865 67 S CB 1.125 64.237 63.200 -0.146 0.000 1.102 67 S HN 2.878 nan 8.310 nan 0.000 0.454 68 G N 2.080 110.738 108.800 -0.238 0.000 5.306 68 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.318 68 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.318 68 G C 0.741 175.601 174.900 -0.067 0.000 1.413 68 G CA 1.265 46.307 45.100 -0.097 0.000 0.981 68 G HN 1.000 nan 8.290 nan 0.000 0.788 69 T N 0.408 114.833 114.554 -0.214 0.000 3.029 69 T HA 0.323 4.672 4.350 -0.001 0.000 0.256 69 T C -0.368 174.293 174.700 -0.064 0.000 0.914 69 T CA 0.659 62.749 62.100 -0.016 0.000 0.880 69 T CB 0.699 69.581 68.868 0.022 0.000 1.246 69 T HN 0.425 nan 8.240 nan 0.000 0.523 70 D N 0.790 121.021 120.400 -0.281 0.000 2.256 70 D HA 0.619 5.259 4.640 -0.001 0.000 0.240 70 D C -1.083 175.011 176.300 -0.343 0.000 1.062 70 D CA -0.131 53.793 54.000 -0.127 0.000 0.832 70 D CB 1.058 41.813 40.800 -0.074 0.000 1.135 70 D HN 0.097 nan 8.370 nan 0.000 0.484 71 F N 0.464 120.492 119.950 0.129 0.000 2.611 71 F HA 0.698 5.224 4.527 -0.001 0.000 0.324 71 F C 0.276 176.262 175.800 0.310 0.000 1.061 71 F CA -0.580 57.545 58.000 0.208 0.000 0.954 71 F CB 2.535 41.666 39.000 0.218 0.000 1.301 71 F HN 0.029 nan 8.300 nan 0.000 0.482 72 T N 2.330 117.174 114.554 0.484 0.000 3.012 72 T HA 0.450 4.799 4.350 -0.001 0.000 0.330 72 T C -1.668 172.934 174.700 -0.163 0.000 1.321 72 T CA -0.578 61.633 62.100 0.186 0.000 1.067 72 T CB 1.713 70.624 68.868 0.072 0.000 1.235 72 T HN 0.447 nan 8.240 nan 0.000 0.479 73 L N 2.146 123.030 121.223 -0.565 0.000 2.346 73 L HA 0.746 5.085 4.340 -0.001 0.000 0.274 73 L C -0.934 175.692 176.870 -0.408 0.000 1.007 73 L CA -0.962 53.441 54.840 -0.727 0.000 0.818 73 L CB 1.903 43.273 42.059 -1.148 0.000 1.284 73 L HN 0.460 nan 8.230 nan 0.000 0.424 74 K N 3.767 123.984 120.400 -0.306 0.000 2.502 74 K HA 0.544 4.863 4.320 -0.001 0.000 0.254 74 K C -1.223 175.204 176.600 -0.288 0.000 0.947 74 K CA -0.112 56.031 56.287 -0.239 0.000 0.834 74 K CB 1.419 33.818 32.500 -0.168 0.000 1.112 74 K HN 0.356 nan 8.250 nan 0.000 0.427 75 I N 3.095 123.458 120.570 -0.346 0.000 2.328 75 I HA 0.265 4.434 4.170 -0.001 0.000 0.287 75 I C -0.318 175.581 176.117 -0.364 0.000 1.012 75 I CA -0.358 60.635 61.300 -0.511 0.000 1.195 75 I CB 1.525 39.201 38.000 -0.541 0.000 1.350 75 I HN 0.548 nan 8.210 nan 0.000 0.464 76 S N 5.317 120.825 115.700 -0.319 0.000 2.472 76 S HA 0.718 5.187 4.470 -0.001 0.000 0.303 76 S C -0.077 174.409 174.600 -0.189 0.000 1.099 76 S CA -0.861 57.214 58.200 -0.208 0.000 1.077 76 S CB 1.506 64.612 63.200 -0.156 0.000 1.031 76 S HN 0.661 nan 8.310 nan 0.000 0.487 77 R N 0.475 120.890 120.500 -0.143 0.000 2.958 77 R HA -0.087 4.252 4.340 -0.001 0.000 0.277 77 R C -0.734 175.487 176.300 -0.132 0.000 0.940 77 R CA 0.156 56.189 56.100 -0.112 0.000 0.664 77 R CB -2.094 28.152 30.300 -0.091 0.000 1.551 77 R HN 0.620 nan 8.270 nan 0.000 0.455 78 V N 2.171 122.007 119.914 -0.130 0.000 2.763 78 V HA 0.003 4.122 4.120 -0.001 0.000 0.306 78 V C 1.051 177.103 176.094 -0.069 0.000 1.059 78 V CA 0.712 62.941 62.300 -0.119 0.000 1.138 78 V CB 1.005 32.769 31.823 -0.099 0.000 0.940 78 V HN 0.366 nan 8.190 nan 0.000 0.489 79 E N 2.474 122.652 120.200 -0.037 0.000 2.312 79 E HA 0.559 4.908 4.350 -0.001 0.000 0.267 79 E C 0.578 177.183 176.600 0.008 0.000 0.894 79 E CA -0.472 55.920 56.400 -0.013 0.000 0.773 79 E CB 2.029 31.733 29.700 0.006 0.000 1.241 79 E HN 0.580 nan 8.360 nan 0.000 0.432 80 A N 1.514 124.335 122.820 0.003 0.000 2.067 80 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 80 A C 1.158 178.761 177.584 0.031 0.000 1.158 80 A CA 1.225 53.266 52.037 0.006 0.000 0.661 80 A CB -0.498 18.494 19.000 -0.013 0.000 0.801 80 A HN 0.563 nan 8.150 nan 0.000 0.452 81 E N 0.621 120.848 120.200 0.045 0.000 2.301 81 E HA 0.135 4.484 4.350 -0.001 0.000 0.195 81 E C -0.400 176.266 176.600 0.110 0.000 1.171 81 E CA 0.280 56.718 56.400 0.062 0.000 1.142 81 E CB -0.138 29.595 29.700 0.055 0.000 1.218 81 E HN 0.373 nan 8.360 nan 0.000 0.448 82 D N 0.173 120.654 120.400 0.136 0.000 2.433 82 D HA 0.102 4.741 4.640 -0.001 0.000 0.211 82 D C 0.149 176.590 176.300 0.234 0.000 1.114 82 D CA -0.201 53.942 54.000 0.239 0.000 0.837 82 D CB 0.242 41.190 40.800 0.246 0.000 0.984 82 D HN 0.309 nan 8.370 nan 0.000 0.505 83 L N -0.723 120.583 121.223 0.139 0.000 2.426 83 L HA 0.675 5.014 4.340 -0.001 0.000 0.271 83 L C 0.628 177.556 176.870 0.098 0.000 1.169 83 L CA 0.153 55.072 54.840 0.131 0.000 0.836 83 L CB 1.070 43.170 42.059 0.069 0.000 1.112 83 L HN -0.024 nan 8.230 nan 0.000 0.465 84 G N 1.489 110.347 108.800 0.096 0.000 2.317 84 G HA2 0.414 4.374 3.960 -0.001 0.000 0.293 84 G HA3 0.414 4.374 3.960 -0.001 0.000 0.293 84 G C -1.831 173.044 174.900 -0.041 0.000 1.287 84 G CA -0.464 44.628 45.100 -0.014 0.000 0.850 84 G HN 0.592 nan 8.290 nan 0.000 0.515 85 V N 0.573 120.396 119.914 -0.152 0.000 2.417 85 V HA 0.569 4.688 4.120 -0.001 0.000 0.291 85 V C -1.111 174.777 176.094 -0.344 0.000 1.024 85 V CA -0.626 61.569 62.300 -0.175 0.000 0.861 85 V CB 1.179 32.874 31.823 -0.212 0.000 0.985 85 V HN 0.562 nan 8.190 nan 0.000 0.436 86 Y N 4.196 124.450 120.300 -0.076 0.000 2.328 86 Y HA 0.583 5.132 4.550 -0.001 0.000 0.337 86 Y C -0.434 175.513 175.900 0.079 0.000 1.008 86 Y CA -0.540 57.632 58.100 0.120 0.000 1.129 86 Y CB 1.148 39.745 38.460 0.229 0.000 1.185 86 Y HN 0.517 nan 8.280 nan 0.000 0.476 87 Y N 2.205 122.741 120.300 0.394 0.000 2.364 87 Y HA 0.483 5.032 4.550 -0.002 0.000 0.340 87 Y C 0.221 176.271 175.900 0.249 0.000 0.975 87 Y CA -1.367 56.941 58.100 0.346 0.000 1.089 87 Y CB 1.179 39.869 38.460 0.383 0.000 1.192 87 Y HN 0.742 nan 8.280 nan 0.000 0.454 88 c N 2.277 120.940 118.600 0.106 0.000 2.335 88 c HA 0.851 5.420 4.570 -0.001 0.000 0.363 88 c C -0.560 173.438 174.090 -0.154 0.000 1.198 88 c CA -1.074 54.961 56.329 -0.489 0.000 2.279 88 c CB 0.475 42.319 42.510 -1.111 0.000 2.334 88 c HN 0.798 nan 8.230 nan 0.000 0.559 89 F N 1.223 120.893 119.950 -0.467 0.000 2.685 89 F HA 0.665 5.191 4.527 -0.002 0.000 0.315 89 F C -1.493 174.056 175.800 -0.419 0.000 1.126 89 F CA -0.579 57.131 58.000 -0.483 0.000 0.950 89 F CB 1.917 40.575 39.000 -0.571 0.000 1.360 89 F HN 0.806 nan 8.300 nan 0.000 0.469 90 Q N 1.640 120.737 119.800 -1.172 0.000 2.294 90 Q HA 0.544 4.884 4.340 -0.001 0.000 0.264 90 Q C -0.560 174.851 176.000 -0.983 0.000 0.992 90 Q CA -0.581 54.725 55.803 -0.829 0.000 0.747 90 Q CB 1.357 29.776 28.738 -0.533 0.000 1.262 90 Q HN 0.884 nan 8.270 nan 0.000 0.452 91 G N 1.307 109.731 108.800 -0.627 0.000 3.284 91 G HA2 0.036 3.996 3.960 -0.001 0.000 0.236 91 G HA3 0.036 3.996 3.960 -0.001 0.000 0.236 91 G C 0.476 175.157 174.900 -0.366 0.000 1.158 91 G CA 0.017 44.848 45.100 -0.448 0.000 0.774 91 G HN 0.573 nan 8.290 nan 0.000 0.545 92 S N 0.174 115.667 115.700 -0.345 0.000 2.461 92 S HA 0.078 4.547 4.470 -0.001 0.000 0.228 92 S C 0.471 174.926 174.600 -0.242 0.000 1.005 92 S CA 0.358 58.375 58.200 -0.306 0.000 0.942 92 S CB 0.020 63.005 63.200 -0.357 0.000 0.776 92 S HN 0.452 nan 8.310 nan 0.000 0.514 93 H N -0.025 118.953 119.070 -0.154 0.000 2.637 93 H HA 0.468 5.023 4.556 -0.002 0.000 0.363 93 H C -0.568 174.689 175.328 -0.117 0.000 1.131 93 H CA -1.234 54.748 56.048 -0.109 0.000 1.183 93 H CB 1.386 31.100 29.762 -0.081 0.000 1.637 93 H HN -0.034 nan 8.280 nan 0.000 0.531 94 V N 1.547 121.483 119.914 0.037 0.000 2.465 94 V HA 0.413 4.532 4.120 -0.001 0.000 0.279 94 V C -1.933 174.160 176.094 -0.003 0.000 1.045 94 V CA -1.558 60.739 62.300 -0.005 0.000 0.938 94 V CB 0.685 32.501 31.823 -0.012 0.000 0.986 94 V HN 0.582 nan 8.190 nan 0.000 0.467 95 P HA 0.365 nan 4.420 nan 0.000 0.280 95 P C -2.762 174.515 177.300 -0.038 0.000 1.244 95 P CA -1.811 61.286 63.100 -0.005 0.000 0.784 95 P CB 0.687 32.396 31.700 0.014 0.000 0.913 96 P HA -0.012 nan 4.420 nan 0.000 0.259 96 P C 0.132 177.351 177.300 -0.135 0.000 1.211 96 P CA 0.387 63.348 63.100 -0.231 0.000 0.810 96 P CB -0.028 31.586 31.700 -0.144 0.000 0.815 97 T N 1.518 115.939 114.554 -0.222 0.000 2.862 97 T HA 0.616 4.965 4.350 -0.001 0.000 0.276 97 T C -0.216 174.479 174.700 -0.007 0.000 0.974 97 T CA -0.389 61.699 62.100 -0.021 0.000 0.966 97 T CB 0.729 69.582 68.868 -0.024 0.000 1.072 97 T HN 0.124 nan 8.240 nan 0.000 0.538 98 F N -1.016 118.981 119.950 0.079 0.000 2.588 98 F HA 0.639 5.165 4.527 -0.001 0.000 0.314 98 F C 0.834 176.699 175.800 0.109 0.000 1.069 98 F CA -0.706 57.389 58.000 0.160 0.000 0.931 98 F CB 2.140 41.208 39.000 0.113 0.000 1.260 98 F HN 0.967 nan 8.300 nan 0.000 0.465 99 G N 0.069 109.083 108.800 0.357 0.000 2.547 99 G HA2 0.409 4.368 3.960 -0.001 0.000 0.291 99 G HA3 0.409 4.368 3.960 -0.001 0.000 0.291 99 G C 0.896 175.995 174.900 0.333 0.000 1.211 99 G CA -0.213 45.041 45.100 0.255 0.000 0.950 99 G HN 0.922 nan 8.290 nan 0.000 0.504 100 G N -1.337 107.602 108.800 0.231 0.000 2.443 100 G HA2 0.425 4.384 3.960 -0.001 0.000 0.219 100 G HA3 0.425 4.384 3.960 -0.001 0.000 0.219 100 G C 0.961 175.983 174.900 0.203 0.000 1.131 100 G CA 1.116 46.343 45.100 0.210 0.000 0.775 100 G HN 2.011 nan 8.290 nan 0.000 0.547 101 G N -2.495 106.360 108.800 0.092 0.000 2.742 101 G HA2 0.291 4.250 3.960 -0.001 0.000 0.686 101 G HA3 0.291 4.250 3.960 -0.001 0.000 0.686 101 G C -0.772 174.089 174.900 -0.065 0.000 1.220 101 G CA -0.336 44.608 45.100 -0.259 0.000 0.783 101 G HN 0.571 nan 8.290 nan 0.000 0.646 102 T N 2.721 117.258 114.554 -0.029 0.000 2.881 102 T HA 0.477 4.826 4.350 -0.001 0.000 0.291 102 T C -0.033 174.731 174.700 0.107 0.000 0.990 102 T CA -0.689 61.461 62.100 0.083 0.000 0.976 102 T CB 1.644 70.608 68.868 0.159 0.000 0.970 102 T HN 0.585 nan 8.240 nan 0.000 0.438 103 K N 3.488 123.934 120.400 0.077 0.000 2.258 103 K HA 0.354 4.673 4.320 -0.001 0.000 0.284 103 K C -0.656 176.024 176.600 0.133 0.000 1.051 103 K CA -0.558 55.786 56.287 0.095 0.000 0.923 103 K CB 0.794 33.333 32.500 0.064 0.000 1.046 103 K HN 0.532 nan 8.250 nan 0.000 0.474 104 L N 4.224 125.563 121.223 0.192 0.000 2.257 104 L HA 0.274 4.613 4.340 -0.001 0.000 0.290 104 L C -0.248 176.700 176.870 0.129 0.000 1.044 104 L CA -0.145 54.787 54.840 0.153 0.000 0.810 104 L CB 0.913 43.097 42.059 0.209 0.000 1.193 104 L HN 0.605 nan 8.230 nan 0.000 0.425 105 E N 5.422 125.687 120.200 0.108 0.000 2.156 105 E HA 0.276 4.625 4.350 -0.001 0.000 0.279 105 E C -0.878 175.777 176.600 0.091 0.000 0.965 105 E CA -0.922 55.550 56.400 0.121 0.000 0.789 105 E CB 1.078 30.883 29.700 0.174 0.000 1.098 105 E HN 0.531 nan 8.360 nan 0.000 0.397 106 I N 4.520 125.119 120.570 0.048 0.000 2.363 106 I HA 0.107 4.276 4.170 -0.001 0.000 0.292 106 I C 0.584 176.660 176.117 -0.069 0.000 1.075 106 I CA -0.179 61.111 61.300 -0.016 0.000 1.333 106 I CB 0.256 38.225 38.000 -0.052 0.000 1.415 106 I HN 0.554 nan 8.210 nan 0.000 0.502 107 K N 7.497 127.865 120.400 -0.055 0.000 2.380 107 K HA 0.302 4.621 4.320 -0.001 0.000 0.267 107 K C 0.210 176.587 176.600 -0.372 0.000 0.990 107 K CA 0.075 56.290 56.287 -0.121 0.000 0.946 107 K CB 0.836 33.328 32.500 -0.012 0.000 0.937 107 K HN 0.811 nan 8.250 nan 0.000 0.491 108 R N 0.597 120.718 120.500 -0.632 0.000 2.835 108 R HA 0.597 4.936 4.340 -0.001 0.000 0.271 108 R C -1.613 174.512 176.300 -0.293 0.000 1.013 108 R CA -0.979 54.854 56.100 -0.445 0.000 0.876 108 R CB 0.317 30.330 30.300 -0.478 0.000 1.348 108 R HN 0.490 nan 8.270 nan 0.000 0.453 109 A N 1.172 123.909 122.820 -0.138 0.000 2.388 109 A HA 0.331 4.650 4.320 -0.001 0.000 0.257 109 A C -0.687 176.942 177.584 0.074 0.000 1.095 109 A CA -0.383 51.646 52.037 -0.013 0.000 0.791 109 A CB 0.049 19.049 19.000 -0.001 0.000 1.029 109 A HN 0.619 nan 8.150 nan 0.000 0.489 110 D N 0.570 121.067 120.400 0.161 0.000 2.478 110 D HA 0.394 5.033 4.640 -0.001 0.000 0.234 110 D C 0.200 176.639 176.300 0.230 0.000 1.154 110 D CA 1.496 55.648 54.000 0.253 0.000 0.874 110 D CB 0.666 41.563 40.800 0.161 0.000 1.198 110 D HN 0.749 nan 8.370 nan 0.000 0.455 111 A N 0.676 123.702 122.820 0.343 0.000 2.422 111 A HA 0.698 5.017 4.320 -0.001 0.000 0.302 111 A C -0.552 177.272 177.584 0.400 0.000 1.041 111 A CA -0.681 51.535 52.037 0.300 0.000 0.708 111 A CB 1.536 20.706 19.000 0.283 0.000 1.257 111 A HN 0.553 nan 8.150 nan 0.000 0.414 112 A N 3.905 126.888 122.820 0.272 0.000 2.354 112 A HA 0.759 5.079 4.320 -0.001 0.000 0.269 112 A C -1.992 175.659 177.584 0.112 0.000 1.109 112 A CA -1.440 50.731 52.037 0.224 0.000 0.800 112 A CB -0.308 18.776 19.000 0.140 0.000 1.045 112 A HN 0.654 nan 8.150 nan 0.000 0.489 113 P HA 0.102 nan 4.420 nan 0.000 0.272 113 P C -0.284 177.031 177.300 0.025 0.000 1.248 113 P CA 0.214 63.280 63.100 -0.056 0.000 0.799 113 P CB 0.351 31.831 31.700 -0.367 0.000 0.997 114 T N 0.233 114.825 114.554 0.062 0.000 3.068 114 T HA 0.277 4.627 4.350 -0.001 0.000 0.364 114 T C -0.273 174.469 174.700 0.070 0.000 1.161 114 T CA -0.395 61.743 62.100 0.064 0.000 1.155 114 T CB 0.079 69.001 68.868 0.090 0.000 1.060 114 T HN 0.047 nan 8.240 nan 0.000 0.513 115 V N 3.030 122.958 119.914 0.023 0.000 2.614 115 V HA 0.458 4.577 4.120 -0.001 0.000 0.291 115 V C 0.476 176.588 176.094 0.030 0.000 1.049 115 V CA -0.130 62.180 62.300 0.017 0.000 1.038 115 V CB 1.343 33.136 31.823 -0.049 0.000 0.980 115 V HN 0.809 nan 8.190 nan 0.000 0.481 116 S N 4.695 120.435 115.700 0.067 0.000 2.672 116 S HA 0.634 5.103 4.470 -0.001 0.000 0.291 116 S C -0.659 173.854 174.600 -0.144 0.000 1.145 116 S CA -0.379 57.800 58.200 -0.035 0.000 1.013 116 S CB 1.528 64.845 63.200 0.196 0.000 1.017 116 S HN 0.687 nan 8.310 nan 0.000 0.487 117 I N 3.135 123.523 120.570 -0.304 0.000 2.474 117 I HA 0.694 4.864 4.170 -0.001 0.000 0.294 117 I C -1.793 174.116 176.117 -0.346 0.000 1.005 117 I CA -0.794 60.433 61.300 -0.122 0.000 1.113 117 I CB 0.764 38.811 38.000 0.079 0.000 1.289 117 I HN 0.501 nan 8.210 nan 0.000 0.436 118 F N 7.020 126.921 119.950 -0.082 0.000 2.532 118 F HA 0.617 5.143 4.527 -0.001 0.000 0.321 118 F C -2.271 173.331 175.800 -0.330 0.000 1.089 118 F CA -2.183 55.695 58.000 -0.204 0.000 0.926 118 F CB 1.614 40.478 39.000 -0.226 0.000 1.168 118 F HN 0.287 nan 8.300 nan 0.000 0.459 119 P HA 0.241 nan 4.420 nan 0.000 0.279 119 P C -2.559 174.534 177.300 -0.344 0.000 1.239 119 P CA -1.256 61.374 63.100 -0.783 0.000 0.789 119 P CB 0.178 31.273 31.700 -1.008 0.000 0.933 120 P HA -0.058 nan 4.420 nan 0.000 0.263 120 P C -0.131 177.042 177.300 -0.212 0.000 1.168 120 P CA 0.567 63.467 63.100 -0.333 0.000 0.759 120 P CB 0.050 31.396 31.700 -0.590 0.000 0.782 121 S N 1.140 116.745 115.700 -0.157 0.000 2.545 121 S HA 0.143 4.612 4.470 -0.001 0.000 0.275 121 S C 1.476 176.024 174.600 -0.086 0.000 1.299 121 S CA 0.009 58.147 58.200 -0.102 0.000 1.048 121 S CB 0.756 63.905 63.200 -0.085 0.000 0.938 121 S HN 0.492 nan 8.310 nan 0.000 0.496 122 S N 1.779 117.449 115.700 -0.051 0.000 2.393 122 S HA -0.377 4.092 4.470 -0.001 0.000 0.234 122 S C 1.588 176.166 174.600 -0.037 0.000 1.064 122 S CA 1.733 59.915 58.200 -0.029 0.000 1.088 122 S CB -1.080 62.113 63.200 -0.012 0.000 0.939 122 S HN 0.914 nan 8.310 nan 0.000 0.448 123 E N 1.207 121.383 120.200 -0.041 0.000 2.097 123 E HA -0.316 4.033 4.350 -0.001 0.000 0.196 123 E C 2.381 178.951 176.600 -0.050 0.000 1.000 123 E CA 1.584 57.960 56.400 -0.040 0.000 0.804 123 E CB -0.274 29.402 29.700 -0.041 0.000 0.740 123 E HN 0.812 nan 8.360 nan 0.000 0.454 124 Q N 0.174 119.931 119.800 -0.072 0.000 2.016 124 Q HA -0.146 4.193 4.340 -0.001 0.000 0.200 124 Q C 2.417 178.369 176.000 -0.080 0.000 0.978 124 Q CA 1.428 57.179 55.803 -0.085 0.000 0.833 124 Q CB -0.103 28.561 28.738 -0.122 0.000 0.895 124 Q HN 0.377 nan 8.270 nan 0.000 0.427 125 L N 0.366 121.537 121.223 -0.087 0.000 2.189 125 L HA -0.166 4.173 4.340 -0.001 0.000 0.214 125 L C 1.531 178.383 176.870 -0.029 0.000 1.097 125 L CA 1.194 55.996 54.840 -0.062 0.000 0.764 125 L CB -0.495 41.540 42.059 -0.041 0.000 0.900 125 L HN 0.215 nan 8.230 nan 0.000 0.436 126 T N -1.073 113.466 114.554 -0.026 0.000 3.609 126 T HA 0.065 4.414 4.350 -0.001 0.000 0.245 126 T C 0.882 175.571 174.700 -0.018 0.000 0.980 126 T CA 0.324 62.415 62.100 -0.015 0.000 0.940 126 T CB -0.121 68.740 68.868 -0.013 0.000 1.105 126 T HN 0.139 nan 8.240 nan 0.000 0.627 127 S N -0.080 115.607 115.700 -0.023 0.000 3.029 127 S HA 0.409 4.878 4.470 -0.001 0.000 0.244 127 S C 1.478 176.064 174.600 -0.024 0.000 0.814 127 S CA -0.136 58.051 58.200 -0.022 0.000 1.148 127 S CB 0.295 63.480 63.200 -0.026 0.000 1.253 127 S HN 0.618 nan 8.310 nan 0.000 0.555 128 G N 1.387 110.175 108.800 -0.020 0.000 2.238 128 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.270 128 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.270 128 G C 0.565 175.446 174.900 -0.033 0.000 0.977 128 G CA 0.382 45.473 45.100 -0.015 0.000 0.639 128 G HN 0.927 nan 8.290 nan 0.000 0.544 129 G N -0.821 107.945 108.800 -0.056 0.000 2.616 129 G HA2 0.735 4.695 3.960 -0.001 0.000 0.268 129 G HA3 0.735 4.695 3.960 -0.001 0.000 0.268 129 G C -0.058 174.763 174.900 -0.132 0.000 1.213 129 G CA 0.302 45.354 45.100 -0.080 0.000 0.926 129 G HN 1.762 nan 8.290 nan 0.000 0.523 130 A N -0.012 122.703 122.820 -0.176 0.000 2.513 130 A HA 0.614 4.934 4.320 -0.001 0.000 0.285 130 A C -0.433 176.980 177.584 -0.285 0.000 1.047 130 A CA -0.404 51.445 52.037 -0.313 0.000 0.864 130 A CB 0.774 19.507 19.000 -0.444 0.000 1.373 130 A HN 1.405 nan 8.150 nan 0.000 0.403 131 S N 1.156 116.691 115.700 -0.275 0.000 2.659 131 S HA 0.613 5.083 4.470 -0.001 0.000 0.312 131 S C -0.390 174.064 174.600 -0.243 0.000 1.114 131 S CA -0.728 57.327 58.200 -0.242 0.000 1.063 131 S CB 1.409 64.503 63.200 -0.176 0.000 0.996 131 S HN 0.910 nan 8.310 nan 0.000 0.478 132 V N 3.461 123.211 119.914 -0.272 0.000 2.385 132 V HA 0.353 4.472 4.120 -0.001 0.000 0.269 132 V C 0.071 176.130 176.094 -0.057 0.000 1.043 132 V CA -0.605 61.601 62.300 -0.156 0.000 0.906 132 V CB 0.839 32.551 31.823 -0.185 0.000 0.995 132 V HN 0.765 nan 8.190 nan 0.000 0.467 133 V N 4.237 124.179 119.914 0.047 0.000 2.532 133 V HA 0.474 4.593 4.120 -0.001 0.000 0.295 133 V C 0.010 176.191 176.094 0.146 0.000 1.041 133 V CA -0.436 61.874 62.300 0.017 0.000 0.926 133 V CB 1.742 33.427 31.823 -0.229 0.000 0.992 133 V HN 1.012 nan 8.190 nan 0.000 0.457 134 c N 5.725 124.421 118.600 0.159 0.000 2.547 134 c HA 0.757 5.326 4.570 -0.001 0.000 0.313 134 c C -1.188 172.954 174.090 0.086 0.000 1.191 134 c CA -0.573 55.811 56.329 0.091 0.000 1.474 134 c CB 0.666 43.187 42.510 0.018 0.000 2.081 134 c HN 0.677 nan 8.230 nan 0.000 0.476 135 F N 6.048 126.097 119.950 0.164 0.000 2.426 135 F HA 0.570 5.096 4.527 -0.002 0.000 0.348 135 F C 0.083 175.931 175.800 0.080 0.000 1.124 135 F CA -1.157 56.923 58.000 0.133 0.000 1.008 135 F CB 1.686 40.809 39.000 0.204 0.000 1.139 135 F HN 0.329 nan 8.300 nan 0.000 0.452 136 L N 3.579 124.969 121.223 0.278 0.000 3.108 136 L HA 0.269 4.608 4.340 -0.001 0.000 0.251 136 L C 0.258 177.301 176.870 0.287 0.000 1.315 136 L CA -0.446 54.495 54.840 0.168 0.000 1.048 136 L CB -1.188 40.892 42.059 0.035 0.000 1.432 136 L HN 0.354 nan 8.230 nan 0.000 0.543 137 N N 1.989 120.825 118.700 0.227 0.000 2.232 137 N HA -0.116 4.623 4.740 -0.001 0.000 0.251 137 N C 0.296 175.950 175.510 0.241 0.000 1.242 137 N CA 0.665 53.818 53.050 0.172 0.000 0.837 137 N CB -0.015 38.518 38.487 0.075 0.000 1.079 137 N HN 0.203 nan 8.380 nan 0.000 0.461 138 N N 0.236 119.041 118.700 0.176 0.000 2.765 138 N HA -0.195 4.544 4.740 -0.001 0.000 0.254 138 N C -1.393 174.264 175.510 0.246 0.000 1.094 138 N CA 0.636 53.771 53.050 0.143 0.000 0.680 138 N CB -1.551 37.004 38.487 0.113 0.000 0.902 138 N HN 0.518 nan 8.380 nan 0.000 0.557 139 F N -1.674 118.352 119.950 0.127 0.000 2.643 139 F HA 0.800 5.326 4.527 -0.002 0.000 0.314 139 F C -1.059 174.939 175.800 0.330 0.000 1.096 139 F CA -1.295 56.800 58.000 0.158 0.000 0.953 139 F CB 1.348 40.321 39.000 -0.045 0.000 1.345 139 F HN -0.015 nan 8.300 nan 0.000 0.468 140 Y N 2.365 122.966 120.300 0.502 0.000 2.504 140 Y HA 0.648 5.197 4.550 -0.002 0.000 0.344 140 Y C -2.870 173.338 175.900 0.513 0.000 1.023 140 Y CA -2.434 55.923 58.100 0.429 0.000 1.020 140 Y CB 2.731 41.309 38.460 0.198 0.000 1.282 140 Y HN 0.517 nan 8.280 nan 0.000 0.454 141 P HA 0.074 nan 4.420 nan 0.000 0.273 141 P C -0.102 177.262 177.300 0.106 0.000 1.250 141 P CA -0.079 62.774 63.100 -0.412 0.000 0.793 141 P CB 1.322 32.836 31.700 -0.309 0.000 1.011 142 K N 0.092 120.429 120.400 -0.104 0.000 2.063 142 K HA -0.121 4.198 4.320 -0.001 0.000 0.208 142 K C 0.180 176.838 176.600 0.098 0.000 1.048 142 K CA 1.228 57.378 56.287 -0.228 0.000 0.928 142 K CB -0.346 31.791 32.500 -0.606 0.000 0.713 142 K HN 0.454 nan 8.250 nan 0.000 0.442 143 D N 1.106 121.540 120.400 0.055 0.000 2.434 143 D HA 0.058 4.697 4.640 -0.001 0.000 0.252 143 D C -0.341 176.089 176.300 0.215 0.000 1.185 143 D CA 0.528 54.580 54.000 0.085 0.000 0.886 143 D CB 0.823 41.634 40.800 0.017 0.000 1.148 143 D HN 0.120 nan 8.370 nan 0.000 0.483 144 I N 1.965 122.646 120.570 0.184 0.000 2.913 144 I HA 0.261 4.430 4.170 -0.001 0.000 0.302 144 I C -1.440 174.732 176.117 0.092 0.000 1.246 144 I CA -0.773 60.594 61.300 0.111 0.000 1.010 144 I CB 2.383 40.400 38.000 0.029 0.000 1.259 144 I HN 0.129 nan 8.210 nan 0.000 0.434 145 N N 5.103 123.816 118.700 0.021 0.000 2.372 145 N HA 0.693 5.432 4.740 -0.001 0.000 0.285 145 N C -2.047 173.440 175.510 -0.038 0.000 1.008 145 N CA -0.390 52.667 53.050 0.013 0.000 0.880 145 N CB 1.841 40.329 38.487 0.002 0.000 1.239 145 N HN 0.493 nan 8.380 nan 0.000 0.484 146 V N 3.680 123.573 119.914 -0.036 0.000 2.623 146 V HA 0.577 4.696 4.120 -0.001 0.000 0.304 146 V C -1.424 174.596 176.094 -0.123 0.000 1.054 146 V CA -0.551 61.675 62.300 -0.123 0.000 0.882 146 V CB 1.375 33.115 31.823 -0.138 0.000 1.002 146 V HN 0.715 nan 8.190 nan 0.000 0.424 147 K N 5.108 125.384 120.400 -0.206 0.000 2.469 147 K HA 0.488 4.807 4.320 -0.001 0.000 0.254 147 K C -1.847 174.584 176.600 -0.281 0.000 0.939 147 K CA -0.517 55.692 56.287 -0.130 0.000 0.812 147 K CB 2.684 35.155 32.500 -0.048 0.000 1.301 147 K HN 0.614 nan 8.250 nan 0.000 0.433 148 W N 1.775 123.078 121.300 0.004 0.000 2.469 148 W HA 0.410 5.070 4.660 -0.001 0.000 0.320 148 W C -0.111 176.401 176.519 -0.011 0.000 1.086 148 W CA -0.484 56.868 57.345 0.012 0.000 1.211 148 W CB 1.436 30.914 29.460 0.031 0.000 1.298 148 W HN 0.165 nan 8.180 nan 0.000 0.525 149 K N 4.261 124.788 120.400 0.212 0.000 2.541 149 K HA 0.443 4.762 4.320 -0.001 0.000 0.250 149 K C -1.046 175.550 176.600 -0.006 0.000 0.950 149 K CA -0.901 55.427 56.287 0.068 0.000 0.805 149 K CB 1.948 34.447 32.500 -0.001 0.000 1.166 149 K HN 0.538 nan 8.250 nan 0.000 0.430 150 I N 0.322 120.822 120.570 -0.116 0.000 2.382 150 I HA 0.436 4.605 4.170 -0.001 0.000 0.285 150 I C -0.208 175.682 176.117 -0.377 0.000 1.007 150 I CA -0.168 60.922 61.300 -0.349 0.000 1.142 150 I CB 1.265 38.992 38.000 -0.455 0.000 1.289 150 I HN 0.682 nan 8.210 nan 0.000 0.453 151 D N 4.079 124.268 120.400 -0.351 0.000 2.384 151 D HA -0.172 4.467 4.640 -0.001 0.000 0.170 151 D C 1.037 177.249 176.300 -0.147 0.000 1.010 151 D CA 1.909 55.771 54.000 -0.230 0.000 1.035 151 D CB -0.948 39.758 40.800 -0.157 0.000 1.093 151 D HN 1.249 nan 8.370 nan 0.000 0.476 152 G N -1.127 107.594 108.800 -0.130 0.000 2.699 152 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.198 152 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.198 152 G C 0.338 175.198 174.900 -0.067 0.000 1.033 152 G CA 0.696 45.746 45.100 -0.084 0.000 0.728 152 G HN 0.784 nan 8.290 nan 0.000 0.484 153 S N 0.659 116.313 115.700 -0.077 0.000 2.641 153 S HA 0.639 5.108 4.470 -0.001 0.000 0.261 153 S C 0.468 175.022 174.600 -0.076 0.000 1.257 153 S CA 0.696 58.858 58.200 -0.063 0.000 0.983 153 S CB 1.627 64.792 63.200 -0.059 0.000 0.990 153 S HN 1.163 nan 8.310 nan 0.000 0.572 154 E N 0.009 120.174 120.200 -0.057 0.000 4.986 154 E HA -0.269 4.080 4.350 -0.001 0.000 0.189 154 E C -0.435 176.154 176.600 -0.019 0.000 1.463 154 E CA 1.095 57.465 56.400 -0.050 0.000 2.419 154 E CB -0.151 29.486 29.700 -0.105 0.000 2.049 154 E HN 0.968 nan 8.360 nan 0.000 0.476 155 R N -0.286 120.218 120.500 0.005 0.000 3.084 155 R HA 0.402 4.741 4.340 -0.001 0.000 0.280 155 R C -1.443 174.897 176.300 0.066 0.000 0.935 155 R CA -0.807 55.331 56.100 0.062 0.000 0.815 155 R CB 0.815 31.148 30.300 0.055 0.000 1.457 155 R HN 0.635 nan 8.270 nan 0.000 0.499 156 Q N 0.242 120.103 119.800 0.101 0.000 2.472 156 Q HA 0.372 4.711 4.340 -0.001 0.000 0.281 156 Q C -1.768 174.264 176.000 0.054 0.000 0.997 156 Q CA -0.815 55.016 55.803 0.047 0.000 0.828 156 Q CB 2.695 31.430 28.738 -0.004 0.000 1.443 156 Q HN 0.555 nan 8.270 nan 0.000 0.390 157 N N -0.442 118.274 118.700 0.027 0.000 2.430 157 N HA 0.641 5.380 4.740 -0.001 0.000 0.298 157 N C -0.610 174.898 175.510 -0.003 0.000 1.130 157 N CA 1.070 54.135 53.050 0.026 0.000 0.894 157 N CB 1.752 40.257 38.487 0.029 0.000 1.209 157 N HN 0.810 nan 8.380 nan 0.000 0.503 158 G N 0.152 108.947 108.800 -0.008 0.000 2.919 158 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.225 158 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.225 158 G C -0.667 174.191 174.900 -0.069 0.000 1.117 158 G CA 0.006 45.086 45.100 -0.034 0.000 1.033 158 G HN 0.778 nan 8.290 nan 0.000 0.532 159 V N -2.105 117.787 119.914 -0.037 0.000 3.114 159 V HA 0.930 5.050 4.120 -0.001 0.000 0.308 159 V C -0.628 175.465 176.094 -0.002 0.000 1.168 159 V CA -1.622 60.656 62.300 -0.037 0.000 1.015 159 V CB 2.484 34.326 31.823 0.031 0.000 1.050 159 V HN 0.517 nan 8.190 nan 0.000 0.433 160 L N 2.334 123.556 121.223 -0.001 0.000 2.408 160 L HA 0.632 4.972 4.340 -0.001 0.000 0.268 160 L C -0.574 176.277 176.870 -0.032 0.000 0.986 160 L CA -0.347 54.491 54.840 -0.003 0.000 0.820 160 L CB 1.645 43.699 42.059 -0.009 0.000 1.303 160 L HN 0.969 nan 8.230 nan 0.000 0.411 161 N N 0.876 119.508 118.700 -0.112 0.000 2.258 161 N HA 0.605 5.345 4.740 -0.001 0.000 0.299 161 N C -1.148 174.039 175.510 -0.539 0.000 1.047 161 N CA -0.296 52.532 53.050 -0.372 0.000 0.814 161 N CB 2.522 40.703 38.487 -0.510 0.000 1.413 161 N HN 0.441 nan 8.380 nan 0.000 0.478 162 S N 1.437 116.790 115.700 -0.578 0.000 2.572 162 S HA 0.469 4.938 4.470 -0.001 0.000 0.274 162 S C -1.561 172.890 174.600 -0.248 0.000 1.150 162 S CA -0.661 57.362 58.200 -0.296 0.000 0.944 162 S CB 0.847 64.026 63.200 -0.035 0.000 1.071 162 S HN 0.445 nan 8.310 nan 0.000 0.479 163 W N 2.281 123.613 121.300 0.052 0.000 2.576 163 W HA 0.465 5.125 4.660 -0.001 0.000 0.360 163 W C 0.526 177.067 176.519 0.037 0.000 1.109 163 W CA -0.924 56.441 57.345 0.034 0.000 1.237 163 W CB 1.191 30.633 29.460 -0.031 0.000 1.369 163 W HN 0.668 nan 8.180 nan 0.000 0.609 164 T N -1.609 113.118 114.554 0.289 0.000 2.893 164 T HA 0.324 4.673 4.350 -0.001 0.000 0.279 164 T C -0.231 174.639 174.700 0.285 0.000 0.991 164 T CA -0.691 61.537 62.100 0.213 0.000 0.950 164 T CB 1.402 70.352 68.868 0.137 0.000 1.223 164 T HN 0.113 nan 8.240 nan 0.000 0.585 165 D N -0.050 120.483 120.400 0.221 0.000 2.506 165 D HA 0.238 4.877 4.640 -0.001 0.000 0.272 165 D C 0.301 176.704 176.300 0.172 0.000 1.214 165 D CA -0.602 53.554 54.000 0.260 0.000 1.067 165 D CB 0.327 41.207 40.800 0.134 0.000 1.117 165 D HN 0.485 nan 8.370 nan 0.000 0.578 166 Q N 0.477 120.260 119.800 -0.028 0.000 2.330 166 Q HA 0.041 4.381 4.340 -0.001 0.000 0.279 166 Q C -0.642 175.254 176.000 -0.173 0.000 1.024 166 Q CA 0.402 55.965 55.803 -0.400 0.000 0.900 166 Q CB 0.582 29.139 28.738 -0.302 0.000 1.221 166 Q HN 0.308 nan 8.270 nan 0.000 0.396 167 D N 0.084 120.371 120.400 -0.189 0.000 2.351 167 D HA 0.024 4.663 4.640 -0.001 0.000 0.251 167 D C 0.441 176.692 176.300 -0.081 0.000 1.137 167 D CA 0.170 54.111 54.000 -0.097 0.000 0.879 167 D CB 0.888 41.636 40.800 -0.088 0.000 1.181 167 D HN 0.343 nan 8.370 nan 0.000 0.448 168 S N 2.754 118.426 115.700 -0.046 0.000 2.419 168 S HA -0.124 4.345 4.470 -0.001 0.000 0.233 168 S C 1.109 175.689 174.600 -0.034 0.000 1.016 168 S CA 0.991 59.171 58.200 -0.033 0.000 0.974 168 S CB 0.001 63.192 63.200 -0.015 0.000 0.786 168 S HN 0.511 nan 8.310 nan 0.000 0.492 169 K N 0.139 120.518 120.400 -0.035 0.000 2.498 169 K HA 0.242 4.561 4.320 -0.001 0.000 0.207 169 K C 0.094 176.671 176.600 -0.039 0.000 1.033 169 K CA 0.160 56.429 56.287 -0.031 0.000 1.138 169 K CB 0.523 33.010 32.500 -0.021 0.000 0.860 169 K HN 0.095 nan 8.250 nan 0.000 0.490 170 D N -1.820 118.546 120.400 -0.058 0.000 1.921 170 D HA 0.006 4.645 4.640 -0.001 0.000 0.470 170 D C -0.225 176.019 176.300 -0.093 0.000 0.957 170 D CA 0.481 54.443 54.000 -0.062 0.000 0.974 170 D CB 0.550 41.319 40.800 -0.051 0.000 1.682 170 D HN -0.103 nan 8.370 nan 0.000 0.528 171 S N -0.261 115.362 115.700 -0.129 0.000 3.382 171 S HA -0.175 4.294 4.470 -0.001 0.000 0.293 171 S C 0.549 175.032 174.600 -0.195 0.000 1.262 171 S CA 1.230 59.319 58.200 -0.186 0.000 0.969 171 S CB -2.466 60.621 63.200 -0.188 0.000 1.136 171 S HN 0.685 nan 8.310 nan 0.000 0.635 172 T N -1.516 112.940 114.554 -0.164 0.000 2.893 172 T HA 0.800 5.149 4.350 -0.001 0.000 0.279 172 T C -0.169 174.355 174.700 -0.294 0.000 0.991 172 T CA -0.603 61.434 62.100 -0.106 0.000 0.950 172 T CB 1.028 69.887 68.868 -0.015 0.000 1.223 172 T HN 0.162 nan 8.240 nan 0.000 0.585 173 Y N -1.256 118.848 120.300 -0.326 0.000 2.693 173 Y HA 0.729 5.278 4.550 -0.002 0.000 0.331 173 Y C 0.424 176.033 175.900 -0.484 0.000 1.092 173 Y CA -0.945 56.912 58.100 -0.406 0.000 1.131 173 Y CB 2.331 40.477 38.460 -0.523 0.000 1.318 173 Y HN 0.792 nan 8.280 nan 0.000 0.510 174 S N 0.990 116.648 115.700 -0.070 0.000 2.618 174 S HA 0.780 5.249 4.470 -0.001 0.000 0.277 174 S C -1.469 173.213 174.600 0.136 0.000 1.138 174 S CA -0.904 57.320 58.200 0.039 0.000 0.844 174 S CB 1.961 65.172 63.200 0.018 0.000 1.127 174 S HN 0.577 nan 8.310 nan 0.000 0.474 175 M N 0.983 120.697 119.600 0.189 0.000 2.470 175 M HA 0.742 5.221 4.480 -0.001 0.000 0.285 175 M C -1.473 174.860 176.300 0.055 0.000 1.213 175 M CA -0.462 54.847 55.300 0.016 0.000 0.901 175 M CB 2.192 34.736 32.600 -0.093 0.000 1.718 175 M HN 0.539 nan 8.290 nan 0.000 0.469 176 S N 1.757 117.472 115.700 0.024 0.000 2.502 176 S HA 0.680 5.149 4.470 -0.001 0.000 0.304 176 S C -0.879 173.752 174.600 0.052 0.000 1.097 176 S CA -0.618 57.717 58.200 0.225 0.000 1.045 176 S CB 1.809 65.253 63.200 0.407 0.000 1.019 176 S HN 0.805 nan 8.310 nan 0.000 0.481 177 S N 2.439 118.208 115.700 0.116 0.000 2.438 177 S HA 0.570 5.039 4.470 -0.001 0.000 0.316 177 S C -0.585 174.177 174.600 0.269 0.000 1.084 177 S CA -0.402 57.898 58.200 0.168 0.000 1.107 177 S CB 0.486 63.822 63.200 0.228 0.000 0.981 177 S HN 0.796 nan 8.310 nan 0.000 0.466 178 T N 5.760 120.381 114.554 0.113 0.000 2.743 178 T HA 0.384 4.733 4.350 -0.001 0.000 0.292 178 T C -0.568 174.015 174.700 -0.195 0.000 0.972 178 T CA -0.365 61.727 62.100 -0.013 0.000 0.967 178 T CB 0.674 69.516 68.868 -0.043 0.000 0.926 178 T HN 0.563 nan 8.240 nan 0.000 0.459 179 L N 4.369 125.271 121.223 -0.535 0.000 2.257 179 L HA 0.597 4.936 4.340 -0.001 0.000 0.290 179 L C -0.152 176.462 176.870 -0.427 0.000 1.044 179 L CA 0.272 54.672 54.840 -0.733 0.000 0.810 179 L CB 1.000 42.153 42.059 -1.510 0.000 1.193 179 L HN 0.461 nan 8.230 nan 0.000 0.425 180 T N 6.355 120.752 114.554 -0.263 0.000 2.797 180 T HA 0.652 5.001 4.350 -0.001 0.000 0.279 180 T C -0.096 174.532 174.700 -0.120 0.000 0.991 180 T CA -0.331 61.660 62.100 -0.182 0.000 0.979 180 T CB 0.857 69.645 68.868 -0.134 0.000 0.943 180 T HN 0.531 nan 8.240 nan 0.000 0.444 181 L N 1.641 122.805 121.223 -0.098 0.000 2.177 181 L HA 0.735 5.074 4.340 -0.001 0.000 0.255 181 L C 0.656 177.513 176.870 -0.022 0.000 1.065 181 L CA -1.157 53.669 54.840 -0.024 0.000 0.982 181 L CB 1.959 44.046 42.059 0.047 0.000 1.559 181 L HN 0.663 nan 8.230 nan 0.000 0.492 182 T N -3.987 110.584 114.554 0.028 0.000 2.927 182 T HA 0.275 4.624 4.350 -0.001 0.000 0.286 182 T C 0.520 175.262 174.700 0.069 0.000 1.040 182 T CA -0.725 61.389 62.100 0.024 0.000 1.010 182 T CB 2.208 71.095 68.868 0.031 0.000 1.177 182 T HN 0.594 nan 8.240 nan 0.000 0.546 183 K N 0.290 120.726 120.400 0.059 0.000 2.025 183 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 183 K C 1.431 178.108 176.600 0.128 0.000 1.049 183 K CA 1.905 58.258 56.287 0.109 0.000 0.933 183 K CB -0.511 32.027 32.500 0.064 0.000 0.714 183 K HN 0.678 nan 8.250 nan 0.000 0.438 184 D N 0.778 121.226 120.400 0.080 0.000 2.149 184 D HA -0.191 4.448 4.640 -0.001 0.000 0.198 184 D C 1.741 178.092 176.300 0.084 0.000 0.990 184 D CA 1.365 55.402 54.000 0.063 0.000 0.839 184 D CB -0.025 40.800 40.800 0.041 0.000 0.948 184 D HN 0.477 nan 8.370 nan 0.000 0.460 185 E N 0.009 120.283 120.200 0.122 0.000 2.028 185 E HA -0.162 4.187 4.350 -0.001 0.000 0.190 185 E C 2.103 178.868 176.600 0.275 0.000 0.984 185 E CA 0.441 56.946 56.400 0.175 0.000 0.800 185 E CB -0.262 29.541 29.700 0.172 0.000 0.758 185 E HN 0.264 nan 8.360 nan 0.000 0.448 186 Y N 2.407 122.803 120.300 0.161 0.000 2.151 186 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 186 Y C 1.878 177.901 175.900 0.204 0.000 1.166 186 Y CA 1.546 59.787 58.100 0.235 0.000 1.163 186 Y CB 0.094 38.615 38.460 0.101 0.000 0.974 186 Y HN -0.042 nan 8.280 nan 0.000 0.511 187 E N 0.228 120.485 120.200 0.096 0.000 2.478 187 E HA -0.105 4.244 4.350 -0.001 0.000 0.198 187 E C 1.949 178.483 176.600 -0.110 0.000 1.046 187 E CA 0.644 57.024 56.400 -0.034 0.000 0.870 187 E CB -0.235 29.475 29.700 0.016 0.000 0.818 187 E HN 0.588 nan 8.360 nan 0.000 0.527 188 R N -0.219 120.177 120.500 -0.173 0.000 2.236 188 R HA 0.041 4.380 4.340 -0.001 0.000 0.208 188 R C 0.850 176.751 176.300 -0.666 0.000 1.036 188 R CA 0.645 56.479 56.100 -0.443 0.000 1.001 188 R CB 0.201 30.128 30.300 -0.622 0.000 0.896 188 R HN 0.175 nan 8.270 nan 0.000 0.464 189 H N -1.558 117.459 119.070 -0.089 0.000 2.824 189 H HA 0.330 4.885 4.556 -0.002 0.000 0.345 189 H C 0.044 175.241 175.328 -0.217 0.000 1.252 189 H CA -0.697 55.250 56.048 -0.169 0.000 1.246 189 H CB 1.713 31.332 29.762 -0.238 0.000 1.908 189 H HN -0.063 nan 8.280 nan 0.000 0.601 190 N N -0.674 117.944 118.700 -0.137 0.000 2.979 190 N HA 0.015 4.754 4.740 -0.001 0.000 0.247 190 N C -0.541 174.818 175.510 -0.253 0.000 1.012 190 N CA -0.134 52.824 53.050 -0.154 0.000 1.061 190 N CB 0.433 38.861 38.487 -0.098 0.000 1.677 190 N HN 0.270 nan 8.380 nan 0.000 0.558 191 S N 0.373 115.875 115.700 -0.330 0.000 2.457 191 S HA 0.434 4.904 4.470 -0.001 0.000 0.289 191 S C -1.291 172.981 174.600 -0.547 0.000 1.163 191 S CA -0.582 57.416 58.200 -0.336 0.000 1.078 191 S CB 0.535 63.615 63.200 -0.199 0.000 0.987 191 S HN 0.142 nan 8.310 nan 0.000 0.482 192 Y N 0.873 120.886 120.300 -0.479 0.000 2.377 192 Y HA 0.570 5.119 4.550 -0.001 0.000 0.339 192 Y C 0.654 176.430 175.900 -0.206 0.000 1.011 192 Y CA -0.493 57.396 58.100 -0.352 0.000 1.093 192 Y CB 2.309 40.428 38.460 -0.568 0.000 1.201 192 Y HN 0.580 nan 8.280 nan 0.000 0.455 193 T N 2.256 116.882 114.554 0.119 0.000 2.893 193 T HA 0.323 4.672 4.350 -0.001 0.000 0.293 193 T C -1.509 173.165 174.700 -0.043 0.000 1.027 193 T CA -0.542 61.582 62.100 0.040 0.000 0.988 193 T CB 1.265 70.113 68.868 -0.032 0.000 1.043 193 T HN 0.700 nan 8.240 nan 0.000 0.461 194 c N 3.591 122.064 118.600 -0.212 0.000 2.293 194 c HA 0.574 5.143 4.570 -0.001 0.000 0.323 194 c C -0.125 173.779 174.090 -0.310 0.000 1.240 194 c CA -0.541 55.482 56.329 -0.511 0.000 1.497 194 c CB -0.546 41.673 42.510 -0.485 0.000 2.171 194 c HN 0.918 nan 8.230 nan 0.000 0.465 195 E N 4.288 124.303 120.200 -0.308 0.000 2.145 195 E HA 0.642 4.991 4.350 -0.001 0.000 0.262 195 E C -0.957 175.528 176.600 -0.193 0.000 0.883 195 E CA -0.080 56.206 56.400 -0.188 0.000 0.748 195 E CB 1.484 31.104 29.700 -0.133 0.000 1.140 195 E HN 0.843 nan 8.360 nan 0.000 0.417 196 A N 3.455 126.177 122.820 -0.163 0.000 2.401 196 A HA 0.759 5.078 4.320 -0.001 0.000 0.310 196 A C -0.787 176.729 177.584 -0.114 0.000 1.075 196 A CA -0.568 51.374 52.037 -0.158 0.000 0.746 196 A CB 1.949 20.828 19.000 -0.201 0.000 1.277 196 A HN 0.504 nan 8.150 nan 0.000 0.425 197 T N 1.256 115.756 114.554 -0.090 0.000 2.916 197 T HA 0.612 4.961 4.350 -0.001 0.000 0.298 197 T C -0.944 173.769 174.700 0.022 0.000 1.031 197 T CA -0.252 61.828 62.100 -0.034 0.000 0.993 197 T CB 1.238 70.093 68.868 -0.022 0.000 1.045 197 T HN 0.784 nan 8.240 nan 0.000 0.454 198 H N 0.785 119.797 119.070 -0.096 0.000 2.927 198 H HA 0.536 5.091 4.556 -0.001 0.000 0.316 198 H C 0.937 176.244 175.328 -0.034 0.000 1.403 198 H CA -1.222 54.776 56.048 -0.084 0.000 1.288 198 H CB 1.830 31.522 29.762 -0.118 0.000 1.944 198 H HN 0.542 nan 8.280 nan 0.000 0.629 199 K N -0.589 119.652 120.400 -0.266 0.000 2.366 199 K HA -0.020 4.299 4.320 -0.001 0.000 0.198 199 K C 0.430 176.950 176.600 -0.135 0.000 1.044 199 K CA 1.363 57.523 56.287 -0.212 0.000 0.973 199 K CB 0.109 32.437 32.500 -0.286 0.000 0.767 199 K HN 0.559 nan 8.250 nan 0.000 0.475 200 T N 0.301 114.795 114.554 -0.100 0.000 3.160 200 T HA -0.018 4.331 4.350 -0.001 0.000 0.257 200 T C 0.121 174.840 174.700 0.032 0.000 1.147 200 T CA 0.500 62.611 62.100 0.019 0.000 1.064 200 T CB -0.158 68.792 68.868 0.137 0.000 0.949 200 T HN 0.334 nan 8.240 nan 0.000 0.526 201 S N -0.345 115.368 115.700 0.021 0.000 2.560 201 S HA 0.327 4.796 4.470 -0.001 0.000 0.283 201 S C 0.747 175.350 174.600 0.006 0.000 1.141 201 S CA -0.473 57.737 58.200 0.017 0.000 0.902 201 S CB 1.440 64.654 63.200 0.023 0.000 1.104 201 S HN 0.142 nan 8.310 nan 0.000 0.454 202 T N 0.306 114.861 114.554 0.002 0.000 2.770 202 T HA 0.103 4.452 4.350 -0.001 0.000 0.263 202 T C 0.862 175.558 174.700 -0.006 0.000 1.039 202 T CA 0.906 63.005 62.100 -0.003 0.000 1.142 202 T CB -0.564 68.303 68.868 -0.002 0.000 0.868 202 T HN 0.651 nan 8.240 nan 0.000 0.435 203 S N 3.403 119.100 115.700 -0.006 0.000 2.499 203 S HA 0.413 4.882 4.470 -0.001 0.000 0.275 203 S C -2.415 172.176 174.600 -0.015 0.000 1.257 203 S CA -1.067 57.126 58.200 -0.011 0.000 1.050 203 S CB 0.773 63.966 63.200 -0.011 0.000 0.937 203 S HN 0.248 nan 8.310 nan 0.000 0.490 204 P HA 0.006 nan 4.420 nan 0.000 0.264 204 P C -0.348 176.927 177.300 -0.041 0.000 1.179 204 P CA 0.069 63.147 63.100 -0.037 0.000 0.763 204 P CB 0.249 31.921 31.700 -0.047 0.000 0.806 205 I N 2.705 123.244 120.570 -0.053 0.000 2.529 205 I HA 0.233 4.402 4.170 -0.001 0.000 0.284 205 I C 0.493 176.567 176.117 -0.070 0.000 1.082 205 I CA -0.102 61.166 61.300 -0.054 0.000 1.406 205 I CB 0.460 38.419 38.000 -0.069 0.000 1.405 205 I HN 0.081 nan 8.210 nan 0.000 0.548 206 V N 6.751 126.630 119.914 -0.058 0.000 2.610 206 V HA 0.473 4.592 4.120 -0.001 0.000 0.298 206 V C -0.871 175.191 176.094 -0.052 0.000 1.067 206 V CA -0.575 61.686 62.300 -0.066 0.000 0.894 206 V CB 1.983 33.772 31.823 -0.056 0.000 1.015 206 V HN 0.745 nan 8.190 nan 0.000 0.432 207 K N 3.420 123.783 120.400 -0.062 0.000 2.270 207 K HA 0.907 5.226 4.320 -0.001 0.000 0.255 207 K C -0.766 175.832 176.600 -0.002 0.000 0.936 207 K CA -0.284 55.982 56.287 -0.034 0.000 0.809 207 K CB 2.258 34.729 32.500 -0.048 0.000 1.131 207 K HN 0.795 nan 8.250 nan 0.000 0.427 208 S N 1.229 116.955 115.700 0.043 0.000 2.596 208 S HA 0.739 5.208 4.470 -0.001 0.000 0.270 208 S C -1.690 173.027 174.600 0.194 0.000 1.155 208 S CA -0.892 57.361 58.200 0.088 0.000 0.827 208 S CB 0.782 63.989 63.200 0.011 0.000 1.130 208 S HN 0.463 nan 8.310 nan 0.000 0.467 209 F N -0.278 119.723 119.950 0.085 0.000 2.613 209 F HA 0.738 5.264 4.527 -0.002 0.000 0.310 209 F C -1.068 174.801 175.800 0.115 0.000 1.085 209 F CA -0.995 57.055 58.000 0.084 0.000 0.945 209 F CB 0.998 40.052 39.000 0.090 0.000 1.298 209 F HN 0.399 nan 8.300 nan 0.000 0.455 210 N N 2.769 121.616 118.700 0.243 0.000 2.527 210 N HA 0.271 5.010 4.740 -0.001 0.000 0.236 210 N C 0.916 176.573 175.510 0.246 0.000 0.999 210 N CA -0.716 52.405 53.050 0.119 0.000 0.935 210 N CB 1.085 39.614 38.487 0.071 0.000 1.132 210 N HN 0.621 nan 8.380 nan 0.000 0.511 211 R N 2.356 122.996 120.500 0.233 0.000 2.405 211 R HA -0.306 4.033 4.340 -0.001 0.000 0.255 211 R C -0.086 176.376 176.300 0.269 0.000 1.056 211 R CA 1.733 58.044 56.100 0.352 0.000 0.949 211 R CB -0.464 29.894 30.300 0.097 0.000 0.909 211 R HN 0.753 nan 8.270 nan 0.000 0.466 212 N N 0.239 119.029 118.700 0.150 0.000 3.091 212 N HA 0.031 4.770 4.740 -0.001 0.000 0.301 212 N C -0.867 174.708 175.510 0.108 0.000 1.325 212 N CA 0.645 53.759 53.050 0.106 0.000 1.143 212 N CB 0.486 39.005 38.487 0.054 0.000 1.450 212 N HN 0.327 nan 8.380 nan 0.000 0.542 213 E N 0.492 120.776 120.200 0.140 0.000 2.593 213 E HA 0.327 4.676 4.350 -0.001 0.000 0.232 213 E C 0.420 177.078 176.600 0.098 0.000 1.026 213 E CA -0.956 55.498 56.400 0.090 0.000 0.772 213 E CB -0.335 nan 29.700 nan 0.000 1.310 213 E HN 0.637 nan 8.360 nan 0.000 0.413 214 C N 0.000 119.365 119.300 0.108 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.094 59.018 0.126 0.000 1.963 214 C CB 0.000 27.820 27.740 0.133 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568