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 3i8h_1_L DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.367 176.600 -0.389 0.000 1.382 2 E CA 0.000 56.219 56.400 -0.302 0.000 0.976 2 E CB 0.000 29.564 29.700 -0.227 0.000 0.812 3 Q N -0.938 118.531 119.800 -0.552 0.000 2.707 3 Q HA 0.538 4.878 4.340 -0.000 0.000 0.307 3 Q C -1.599 173.937 176.000 -0.773 0.000 0.934 3 Q CA -1.014 54.472 55.803 -0.528 0.000 0.753 3 Q CB 1.511 30.057 28.738 -0.320 0.000 1.478 3 Q HN 0.042 nan 8.270 nan 0.000 0.458 4 Y N -0.258 120.097 120.300 0.093 0.000 2.401 4 Y HA 0.427 4.977 4.550 -0.000 0.000 0.330 4 Y C -1.532 174.578 175.900 0.349 0.000 1.071 4 Y CA -0.802 57.409 58.100 0.186 0.000 1.049 4 Y CB 1.818 40.409 38.460 0.219 0.000 1.239 4 Y HN 0.686 nan 8.280 nan 0.000 0.437 5 Y N 1.172 121.684 120.300 0.354 0.000 2.496 5 Y HA 0.855 5.405 4.550 -0.000 0.000 0.331 5 Y C -0.077 175.989 175.900 0.276 0.000 1.140 5 Y CA -1.121 57.235 58.100 0.427 0.000 1.166 5 Y CB 2.047 40.784 38.460 0.461 0.000 1.249 5 Y HN 0.760 nan 8.280 nan 0.000 0.479 6 G N 2.447 111.251 108.800 0.006 0.000 2.575 6 G HA2 0.242 4.202 3.960 -0.000 0.000 0.279 6 G HA3 0.242 4.202 3.960 -0.000 0.000 0.279 6 G C -1.599 173.042 174.900 -0.432 0.000 1.460 6 G CA -0.599 44.351 45.100 -0.249 0.000 1.214 6 G HN 0.543 nan 8.290 nan 0.000 0.582 7 T N 1.714 115.895 114.554 -0.622 0.000 2.738 7 T HA 0.528 4.878 4.350 -0.000 0.000 0.293 7 T C 0.677 175.311 174.700 -0.111 0.000 0.913 7 T CA 0.325 62.228 62.100 -0.328 0.000 1.103 7 T CB 1.096 69.809 68.868 -0.259 0.000 0.880 7 T HN 0.745 nan 8.240 nan 0.000 0.526 8 G N 3.626 112.409 108.800 -0.030 0.000 2.544 8 G HA2 0.653 4.612 3.960 -0.000 0.000 0.313 8 G HA3 0.653 4.612 3.960 -0.000 0.000 0.313 8 G C -0.656 174.257 174.900 0.022 0.000 1.316 8 G CA -0.920 44.181 45.100 0.001 0.000 0.944 8 G HN 0.694 nan 8.290 nan 0.000 0.489 9 R N 1.865 122.377 120.500 0.021 0.000 2.651 9 R HA 0.697 5.037 4.340 -0.000 0.000 0.278 9 R C -1.743 174.573 176.300 0.026 0.000 1.010 9 R CA -1.088 55.029 56.100 0.028 0.000 0.896 9 R CB 2.348 32.663 30.300 0.026 0.000 1.211 9 R HN 0.545 nan 8.270 nan 0.000 0.456 10 R N 2.975 123.493 120.500 0.029 0.000 2.518 10 R HA 0.145 4.485 4.340 -0.000 0.000 0.296 10 R C -1.109 175.203 176.300 0.019 0.000 1.080 10 R CA -0.505 55.609 56.100 0.023 0.000 0.922 10 R CB 0.860 31.174 30.300 0.024 0.000 1.184 10 R HN 0.866 nan 8.270 nan 0.000 0.445 11 K N 4.828 125.237 120.400 0.015 0.000 5.728 11 K HA -0.217 4.103 4.320 -0.000 0.000 0.427 11 K C -0.522 176.088 176.600 0.016 0.000 1.056 11 K CA 1.611 57.906 56.287 0.012 0.000 1.274 11 K CB -0.326 32.179 32.500 0.008 0.000 1.831 11 K HN 1.030 nan 8.250 nan 0.000 0.384 12 E N -2.819 117.391 120.200 0.017 0.000 3.991 12 E HA -0.268 4.082 4.350 -0.000 0.000 0.331 12 E C -0.104 176.513 176.600 0.028 0.000 0.628 12 E CA 2.022 58.434 56.400 0.020 0.000 1.192 12 E CB -1.564 28.147 29.700 0.018 0.000 1.683 12 E HN 0.837 nan 8.360 nan 0.000 0.416 13 A N 1.276 124.116 122.820 0.033 0.000 2.273 13 A HA 0.593 4.913 4.320 -0.000 0.000 0.315 13 A C 0.036 177.648 177.584 0.047 0.000 1.256 13 A CA -0.379 51.685 52.037 0.046 0.000 0.851 13 A CB 1.260 20.293 19.000 0.056 0.000 1.172 13 A HN -0.015 nan 8.150 nan 0.000 0.508 14 V N 1.438 121.380 119.914 0.046 0.000 2.628 14 V HA 0.857 4.977 4.120 -0.000 0.000 0.306 14 V C 0.400 176.519 176.094 0.042 0.000 1.045 14 V CA -0.148 62.178 62.300 0.043 0.000 0.905 14 V CB 1.447 33.293 31.823 0.038 0.000 0.997 14 V HN 1.278 nan 8.190 nan 0.000 0.436 15 A N 4.394 127.239 122.820 0.041 0.000 2.527 15 A HA 0.894 5.214 4.320 -0.000 0.000 0.293 15 A C -0.763 176.833 177.584 0.020 0.000 1.117 15 A CA -0.959 51.088 52.037 0.017 0.000 0.723 15 A CB 1.790 20.815 19.000 0.041 0.000 1.313 15 A HN 0.773 nan 8.150 nan 0.000 0.411 16 R N 0.533 120.985 120.500 -0.080 0.000 2.343 16 R HA 0.533 4.873 4.340 -0.000 0.000 0.320 16 R C -1.446 174.723 176.300 -0.218 0.000 0.956 16 R CA -0.586 55.447 56.100 -0.113 0.000 0.836 16 R CB 1.846 31.792 30.300 -0.590 0.000 1.151 16 R HN 0.373 nan 8.270 nan 0.000 0.450 17 V N 5.265 125.262 119.914 0.137 0.000 2.333 17 V HA 0.316 4.436 4.120 -0.000 0.000 0.274 17 V C -0.371 175.983 176.094 0.433 0.000 1.028 17 V CA -0.182 62.212 62.300 0.155 0.000 0.851 17 V CB 0.462 32.386 31.823 0.168 0.000 1.000 17 V HN 0.681 nan 8.190 nan 0.000 0.456 18 F N 5.714 125.793 119.950 0.215 0.000 2.359 18 F HA 0.477 5.004 4.527 0.000 0.000 0.369 18 F C 0.077 176.008 175.800 0.219 0.000 1.084 18 F CA -0.792 57.332 58.000 0.206 0.000 1.096 18 F CB 1.226 40.321 39.000 0.158 0.000 1.335 18 F HN 0.249 nan 8.300 nan 0.000 0.457 19 L N 4.936 126.440 121.223 0.469 0.000 2.290 19 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 19 L C -0.240 176.907 176.870 0.462 0.000 1.078 19 L CA -0.271 54.856 54.840 0.478 0.000 0.815 19 L CB 1.041 43.401 42.059 0.502 0.000 1.162 19 L HN 0.572 nan 8.230 nan 0.000 0.435 20 R N 3.824 124.541 120.500 0.362 0.000 2.512 20 R HA 0.325 4.665 4.340 -0.000 0.000 0.291 20 R C -2.650 173.677 176.300 0.044 0.000 1.097 20 R CA -1.907 54.275 56.100 0.136 0.000 0.940 20 R CB 1.928 32.253 30.300 0.041 0.000 1.198 20 R HN 0.289 nan 8.270 nan 0.000 0.429 21 P HA -0.044 nan 4.420 nan 0.000 0.267 21 P C -0.038 177.213 177.300 -0.081 0.000 1.175 21 P CA 0.993 63.937 63.100 -0.259 0.000 0.763 21 P CB 0.532 32.031 31.700 -0.335 0.000 0.795 22 G N 1.093 109.873 108.800 -0.033 0.000 2.375 22 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.663 22 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.663 22 G C 0.332 175.260 174.900 0.046 0.000 1.391 22 G CA -0.105 45.001 45.100 0.009 0.000 0.949 22 G HN 0.556 nan 8.290 nan 0.000 0.646 23 N N -0.497 118.226 118.700 0.039 0.000 1.879 23 N HA -0.395 4.345 4.740 -0.000 0.000 0.133 23 N C 1.813 177.358 175.510 0.057 0.000 0.197 23 N CA 3.723 56.799 53.050 0.044 0.000 1.443 23 N CB -0.518 37.994 38.487 0.041 0.000 1.134 23 N HN 2.203 nan 8.380 nan 0.000 0.591 24 G N -0.096 108.747 108.800 0.071 0.000 3.511 24 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 24 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 24 G C -0.851 174.091 174.900 0.070 0.000 1.001 24 G CA 0.103 45.252 45.100 0.081 0.000 0.877 24 G HN 0.563 nan 8.290 nan 0.000 0.450 25 K N 1.320 121.760 120.400 0.067 0.000 2.513 25 K HA 0.262 4.582 4.320 -0.000 0.000 0.275 25 K C -0.435 176.207 176.600 0.069 0.000 1.025 25 K CA 0.353 56.683 56.287 0.071 0.000 1.125 25 K CB 0.909 33.449 32.500 0.067 0.000 0.843 25 K HN 0.176 nan 8.250 nan 0.000 0.486 26 V N 3.241 123.190 119.914 0.058 0.000 2.495 26 V HA 0.208 4.328 4.120 -0.000 0.000 0.298 26 V C -0.262 175.873 176.094 0.068 0.000 1.031 26 V CA -0.869 61.448 62.300 0.029 0.000 0.871 26 V CB 2.078 33.825 31.823 -0.126 0.000 0.988 26 V HN 0.882 nan 8.190 nan 0.000 0.432 27 T N 4.061 118.662 114.554 0.079 0.000 2.756 27 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 27 T C -0.281 174.381 174.700 -0.064 0.000 0.985 27 T CA -0.292 61.848 62.100 0.066 0.000 0.955 27 T CB 1.217 70.195 68.868 0.183 0.000 0.930 27 T HN 0.354 nan 8.240 nan 0.000 0.451 28 V N 5.067 124.918 119.914 -0.106 0.000 2.275 28 V HA 0.279 4.399 4.120 -0.000 0.000 0.272 28 V C 0.224 176.075 176.094 -0.405 0.000 1.028 28 V CA -0.884 61.268 62.300 -0.247 0.000 0.810 28 V CB 0.097 31.815 31.823 -0.175 0.000 1.043 28 V HN 0.991 nan 8.190 nan 0.000 0.453 29 N N 4.265 122.713 118.700 -0.420 0.000 2.735 29 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 29 N C 1.146 176.509 175.510 -0.244 0.000 1.083 29 N CA 1.788 54.611 53.050 -0.378 0.000 0.703 29 N CB -1.128 37.057 38.487 -0.503 0.000 1.005 29 N HN 1.235 nan 8.380 nan 0.000 0.550 30 G N -1.761 106.960 108.800 -0.131 0.000 2.527 30 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.218 30 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.218 30 G C -0.041 174.834 174.900 -0.042 0.000 1.177 30 G CA 0.297 45.371 45.100 -0.043 0.000 0.695 30 G HN 0.515 nan 8.290 nan 0.000 0.517 31 Q N 1.451 121.195 119.800 -0.093 0.000 2.354 31 Q HA 0.414 4.754 4.340 -0.000 0.000 0.244 31 Q C -0.615 175.382 176.000 -0.006 0.000 0.969 31 Q CA -0.544 55.236 55.803 -0.039 0.000 0.885 31 Q CB 0.839 29.561 28.738 -0.027 0.000 1.241 31 Q HN 0.395 nan 8.270 nan 0.000 0.461 32 D N 1.224 121.644 120.400 0.034 0.000 2.458 32 D HA -0.080 4.560 4.640 -0.000 0.000 0.243 32 D C 0.668 177.030 176.300 0.103 0.000 1.146 32 D CA 0.270 54.315 54.000 0.076 0.000 0.877 32 D CB 0.522 41.362 40.800 0.068 0.000 1.176 32 D HN 0.483 nan 8.370 nan 0.000 0.461 33 F N 4.450 124.390 119.950 -0.017 0.000 2.082 33 F HA -0.324 4.203 4.527 0.000 0.000 0.298 33 F C 1.373 177.193 175.800 0.034 0.000 1.091 33 F CA 1.847 59.831 58.000 -0.027 0.000 1.230 33 F CB -0.363 38.653 39.000 0.027 0.000 0.983 33 F HN 0.351 nan 8.300 nan 0.000 0.485 34 N N -0.283 118.356 118.700 -0.102 0.000 2.515 34 N HA -0.019 4.721 4.740 -0.000 0.000 0.191 34 N C 1.469 176.927 175.510 -0.087 0.000 1.182 34 N CA 0.715 53.651 53.050 -0.190 0.000 0.879 34 N CB -0.073 38.386 38.487 -0.047 0.000 0.984 34 N HN 0.607 nan 8.380 nan 0.000 0.453 35 E N -0.754 119.423 120.200 -0.038 0.000 2.228 35 E HA -0.028 4.322 4.350 -0.000 0.000 0.197 35 E C 1.028 177.646 176.600 0.029 0.000 0.909 35 E CA -0.055 56.348 56.400 0.004 0.000 0.911 35 E CB -0.074 29.643 29.700 0.029 0.000 0.887 35 E HN 0.307 nan 8.360 nan 0.000 0.481 36 Y N 0.142 120.352 120.300 -0.149 0.000 2.403 36 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 36 Y C 0.322 176.200 175.900 -0.037 0.000 1.143 36 Y CA 1.239 59.224 58.100 -0.191 0.000 1.257 36 Y CB 0.113 38.329 38.460 -0.407 0.000 0.984 36 Y HN -0.007 nan 8.280 nan 0.000 0.550 37 F N 1.197 121.004 119.950 -0.238 0.000 2.831 37 F HA 0.218 4.745 4.527 -0.000 0.000 0.355 37 F C 0.325 175.961 175.800 -0.273 0.000 1.341 37 F CA -0.813 56.974 58.000 -0.356 0.000 1.201 37 F CB -0.004 38.719 39.000 -0.461 0.000 1.058 37 F HN -0.110 nan 8.300 nan 0.000 0.514 38 Q N 0.514 120.306 119.800 -0.013 0.000 2.288 38 Q HA 0.415 4.755 4.340 -0.000 0.000 0.254 38 Q C 1.170 177.140 176.000 -0.049 0.000 0.932 38 Q CA 0.976 56.756 55.803 -0.038 0.000 0.902 38 Q CB 1.402 30.127 28.738 -0.022 0.000 1.203 38 Q HN 0.692 nan 8.270 nan 0.000 0.415 39 G N 3.327 112.095 108.800 -0.053 0.000 2.267 39 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 39 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 39 G C 0.025 174.882 174.900 -0.071 0.000 0.998 39 G CA 0.245 45.313 45.100 -0.053 0.000 0.620 39 G HN 0.584 nan 8.290 nan 0.000 0.529 40 L N 2.183 123.345 121.223 -0.101 0.000 2.401 40 L HA 0.314 4.654 4.340 -0.000 0.000 0.283 40 L C 1.650 178.446 176.870 -0.123 0.000 1.151 40 L CA -0.538 54.219 54.840 -0.138 0.000 0.942 40 L CB 1.234 43.154 42.059 -0.232 0.000 1.283 40 L HN 0.019 nan 8.230 nan 0.000 0.442 41 V N 2.476 122.339 119.914 -0.085 0.000 3.494 41 V HA -0.148 3.972 4.120 -0.000 0.000 0.272 41 V C 1.787 177.845 176.094 -0.060 0.000 1.233 41 V CA 1.200 63.464 62.300 -0.061 0.000 1.205 41 V CB -1.330 30.467 31.823 -0.043 0.000 0.958 41 V HN 0.773 nan 8.190 nan 0.000 0.495 42 R N -0.583 119.862 120.500 -0.091 0.000 2.568 42 R HA 0.305 4.645 4.340 -0.000 0.000 0.254 42 R C 2.120 178.368 176.300 -0.087 0.000 0.925 42 R CA 0.780 56.833 56.100 -0.079 0.000 1.025 42 R CB 0.088 30.333 30.300 -0.092 0.000 1.428 42 R HN 0.369 nan 8.270 nan 0.000 0.573 43 A N 1.080 123.810 122.820 -0.151 0.000 1.892 43 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 43 A C 1.899 179.564 177.584 0.136 0.000 1.188 43 A CA 1.958 53.912 52.037 -0.139 0.000 0.631 43 A CB -0.956 17.877 19.000 -0.277 0.000 0.822 43 A HN 0.262 nan 8.150 nan 0.000 0.447 44 V N -2.990 116.995 119.914 0.117 0.000 3.244 44 V HA 0.063 4.183 4.120 -0.000 0.000 0.273 44 V C 1.797 177.975 176.094 0.140 0.000 1.180 44 V CA 1.616 64.038 62.300 0.204 0.000 1.182 44 V CB -1.581 30.313 31.823 0.117 0.000 0.796 44 V HN 0.635 nan 8.190 nan 0.000 0.543 45 A N -0.699 122.179 122.820 0.097 0.000 2.345 45 A HA 0.762 5.082 4.320 -0.000 0.000 0.225 45 A C 2.075 179.690 177.584 0.052 0.000 1.243 45 A CA 0.635 52.707 52.037 0.058 0.000 0.875 45 A CB -0.172 18.853 19.000 0.042 0.000 0.929 45 A HN 0.837 nan 8.150 nan 0.000 0.502 46 A N -0.519 122.359 122.820 0.097 0.000 2.081 46 A HA 0.261 4.581 4.320 -0.000 0.000 0.214 46 A C 1.228 178.797 177.584 -0.026 0.000 1.158 46 A CA 0.643 52.724 52.037 0.072 0.000 0.724 46 A CB -0.069 19.043 19.000 0.186 0.000 0.826 46 A HN 0.364 nan 8.150 nan 0.000 0.463 47 L N 0.167 121.364 121.223 -0.044 0.000 2.685 47 L HA 0.173 4.513 4.340 -0.000 0.000 0.233 47 L C 0.998 177.759 176.870 -0.183 0.000 1.173 47 L CA 0.336 55.104 54.840 -0.119 0.000 0.961 47 L CB -1.352 40.647 42.059 -0.100 0.000 1.217 47 L HN 0.232 nan 8.230 nan 0.000 0.478 48 E N 1.320 121.380 120.200 -0.234 0.000 2.204 48 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 48 E C -0.526 175.654 176.600 -0.701 0.000 0.990 48 E CA 0.921 57.093 56.400 -0.380 0.000 0.821 48 E CB -1.025 28.476 29.700 -0.332 0.000 0.750 48 E HN 0.452 nan 8.360 nan 0.000 0.477 49 P HA -0.003 nan 4.420 nan 0.000 0.241 49 P C 1.399 178.471 177.300 -0.380 0.000 1.191 49 P CA 0.659 63.351 63.100 -0.681 0.000 0.771 49 P CB 0.150 31.570 31.700 -0.468 0.000 0.929 50 L N -0.221 120.820 121.223 -0.302 0.000 2.121 50 L HA 0.093 4.433 4.340 -0.000 0.000 0.200 50 L C 2.797 179.555 176.870 -0.185 0.000 1.077 50 L CA 0.864 55.571 54.840 -0.222 0.000 0.766 50 L CB -0.638 41.327 42.059 -0.157 0.000 0.931 50 L HN -0.162 nan 8.230 nan 0.000 0.452 51 R N 0.610 121.015 120.500 -0.157 0.000 2.241 51 R HA -0.049 4.291 4.340 -0.000 0.000 0.224 51 R C 2.071 178.303 176.300 -0.114 0.000 1.101 51 R CA 1.003 57.037 56.100 -0.110 0.000 0.995 51 R CB -0.406 29.847 30.300 -0.078 0.000 0.870 51 R HN 0.304 nan 8.270 nan 0.000 0.463 52 A N 0.543 123.267 122.820 -0.160 0.000 2.167 52 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 52 A C 1.881 179.378 177.584 -0.144 0.000 1.151 52 A CA 0.709 52.682 52.037 -0.105 0.000 0.735 52 A CB 0.317 19.264 19.000 -0.088 0.000 0.802 52 A HN 0.198 nan 8.150 nan 0.000 0.467 53 V N -1.444 118.331 119.914 -0.231 0.000 3.502 53 V HA 0.152 4.272 4.120 -0.000 0.000 0.288 53 V C 0.161 176.081 176.094 -0.290 0.000 1.461 53 V CA 0.999 63.075 62.300 -0.374 0.000 1.029 53 V CB -0.198 31.235 31.823 -0.649 0.000 0.843 53 V HN 0.581 nan 8.190 nan 0.000 0.438 54 D N 0.104 120.410 120.400 -0.157 0.000 2.001 54 D HA -0.170 4.470 4.640 -0.000 0.000 0.175 54 D C 0.987 177.293 176.300 0.011 0.000 1.313 54 D CA 1.070 55.034 54.000 -0.061 0.000 1.259 54 D CB -1.487 39.302 40.800 -0.018 0.000 1.284 54 D HN 0.745 nan 8.370 nan 0.000 0.549 55 A N 2.015 124.858 122.820 0.038 0.000 2.701 55 A HA 0.251 4.571 4.320 -0.000 0.000 0.290 55 A C 1.175 178.829 177.584 0.116 0.000 1.534 55 A CA 0.635 52.814 52.037 0.238 0.000 1.137 55 A CB -0.641 18.343 19.000 -0.027 0.000 1.032 55 A HN 0.398 nan 8.150 nan 0.000 0.580 56 L N 2.703 123.944 121.223 0.030 0.000 2.195 56 L HA 0.280 4.620 4.340 -0.000 0.000 0.210 56 L C 2.142 179.046 176.870 0.056 0.000 1.167 56 L CA 1.099 55.926 54.840 -0.022 0.000 2.087 56 L CB -0.212 41.782 42.059 -0.109 0.000 1.781 56 L HN 0.563 nan 8.230 nan 0.000 0.963 57 G N -2.454 106.345 108.800 -0.001 0.000 2.920 57 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.208 57 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.208 57 G C 1.097 176.084 174.900 0.146 0.000 1.159 57 G CA -0.079 45.059 45.100 0.064 0.000 0.784 57 G HN 0.524 nan 8.290 nan 0.000 0.535 58 H N 0.656 119.830 119.070 0.173 0.000 2.292 58 H HA -0.108 4.448 4.556 0.000 0.000 0.292 58 H C 0.252 175.573 175.328 -0.013 0.000 1.100 58 H CA 0.815 56.922 56.048 0.098 0.000 1.238 58 H CB -0.360 29.550 29.762 0.247 0.000 1.355 58 H HN 0.316 nan 8.280 nan 0.000 0.484 59 F N 1.126 121.219 119.950 0.238 0.000 2.404 59 F HA 0.226 4.753 4.527 -0.000 0.000 0.339 59 F C 1.009 176.876 175.800 0.111 0.000 1.105 59 F CA -0.754 57.349 58.000 0.172 0.000 1.087 59 F CB 0.871 39.988 39.000 0.195 0.000 1.143 59 F HN -0.066 nan 8.300 nan 0.000 0.491 60 D N 0.771 121.321 120.400 0.249 0.000 2.529 60 D HA 0.759 5.399 4.640 -0.000 0.000 0.273 60 D C -0.901 175.525 176.300 0.209 0.000 1.197 60 D CA -0.252 53.851 54.000 0.171 0.000 1.070 60 D CB 1.873 42.742 40.800 0.115 0.000 1.134 60 D HN 0.584 nan 8.370 nan 0.000 0.590 61 A N 0.745 123.667 122.820 0.170 0.000 2.518 61 A HA 0.257 4.577 4.320 -0.000 0.000 0.295 61 A C -1.904 175.802 177.584 0.203 0.000 1.052 61 A CA -0.618 51.533 52.037 0.191 0.000 0.824 61 A CB 0.386 19.452 19.000 0.110 0.000 1.325 61 A HN 0.416 nan 8.150 nan 0.000 0.394 62 Y N 3.247 123.627 120.300 0.133 0.000 2.404 62 Y HA 0.674 5.224 4.550 -0.000 0.000 0.344 62 Y C -0.919 174.978 175.900 -0.004 0.000 0.970 62 Y CA -0.976 57.181 58.100 0.096 0.000 1.180 62 Y CB 0.621 39.202 38.460 0.201 0.000 1.138 62 Y HN 0.523 nan 8.280 nan 0.000 0.510 63 I N 4.869 125.201 120.570 -0.396 0.000 2.433 63 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 63 I C -0.108 175.694 176.117 -0.524 0.000 1.001 63 I CA -0.355 60.702 61.300 -0.405 0.000 1.119 63 I CB 2.221 40.107 38.000 -0.189 0.000 1.289 63 I HN 0.507 nan 8.210 nan 0.000 0.438 64 T N 5.287 119.559 114.554 -0.470 0.000 2.829 64 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 64 T C -0.827 173.754 174.700 -0.199 0.000 0.990 64 T CA -0.449 61.434 62.100 -0.362 0.000 1.028 64 T CB 1.448 70.124 68.868 -0.320 0.000 0.951 64 T HN 0.320 nan 8.240 nan 0.000 0.460 65 V N 5.217 125.039 119.914 -0.154 0.000 2.525 65 V HA 0.687 4.807 4.120 -0.000 0.000 0.299 65 V C -1.265 174.823 176.094 -0.009 0.000 1.034 65 V CA -0.684 61.599 62.300 -0.029 0.000 0.863 65 V CB 1.395 33.260 31.823 0.070 0.000 0.999 65 V HN 0.856 nan 8.190 nan 0.000 0.423 66 R N 4.564 125.078 120.500 0.023 0.000 2.510 66 R HA 0.720 5.060 4.340 -0.000 0.000 0.287 66 R C -0.154 176.172 176.300 0.044 0.000 1.084 66 R CA -0.135 55.980 56.100 0.027 0.000 0.934 66 R CB 1.910 32.212 30.300 0.003 0.000 1.201 66 R HN 1.345 nan 8.270 nan 0.000 0.431 67 G N 1.176 110.008 108.800 0.054 0.000 2.603 67 G HA2 0.298 4.258 3.960 -0.000 0.000 0.686 67 G HA3 0.298 4.258 3.960 -0.000 0.000 0.686 67 G C 0.288 175.222 174.900 0.058 0.000 1.286 67 G CA -0.154 44.975 45.100 0.049 0.000 0.871 67 G HN 1.103 nan 8.290 nan 0.000 0.568 68 G N -0.865 107.961 108.800 0.043 0.000 2.578 68 G HA2 0.450 4.410 3.960 -0.000 0.000 0.275 68 G HA3 0.450 4.410 3.960 -0.000 0.000 0.275 68 G C 1.070 175.996 174.900 0.043 0.000 1.271 68 G CA 1.136 46.259 45.100 0.038 0.000 0.941 68 G HN 2.621 nan 8.290 nan 0.000 0.564 69 G N -1.786 107.033 108.800 0.032 0.000 2.473 69 G HA2 0.625 4.585 3.960 -0.000 0.000 0.321 69 G HA3 0.625 4.585 3.960 -0.000 0.000 0.321 69 G C 0.563 175.472 174.900 0.015 0.000 1.200 69 G CA 0.590 45.703 45.100 0.021 0.000 0.963 69 G HN 0.934 nan 8.290 nan 0.000 0.483 70 K N 0.471 120.869 120.400 -0.003 0.000 2.148 70 K HA -0.227 4.093 4.320 -0.000 0.000 0.213 70 K C 2.528 179.029 176.600 -0.165 0.000 1.050 70 K CA 2.588 58.840 56.287 -0.059 0.000 0.932 70 K CB -0.175 32.241 32.500 -0.139 0.000 0.717 70 K HN 0.406 nan 8.250 nan 0.000 0.462 71 S N -1.323 114.294 115.700 -0.139 0.000 2.348 71 S HA -0.020 4.450 4.470 -0.000 0.000 0.219 71 S C 2.044 176.597 174.600 -0.078 0.000 1.033 71 S CA 1.208 59.318 58.200 -0.149 0.000 0.974 71 S CB -0.765 62.370 63.200 -0.109 0.000 0.868 71 S HN 0.551 nan 8.310 nan 0.000 0.459 72 G N 0.902 109.683 108.800 -0.031 0.000 2.503 72 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 72 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 72 G C 1.444 176.360 174.900 0.027 0.000 1.131 72 G CA 1.010 46.110 45.100 0.001 0.000 0.756 72 G HN 0.632 nan 8.290 nan 0.000 0.572 73 Q N -0.214 119.615 119.800 0.049 0.000 2.020 73 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 73 Q C 2.657 178.736 176.000 0.132 0.000 0.982 73 Q CA 1.067 56.946 55.803 0.127 0.000 0.838 73 Q CB -0.248 28.633 28.738 0.237 0.000 0.899 73 Q HN 0.515 nan 8.270 nan 0.000 0.423 74 I N 1.195 121.783 120.570 0.029 0.000 2.236 74 I HA -0.312 3.858 4.170 -0.000 0.000 0.249 74 I C 1.771 177.919 176.117 0.050 0.000 1.102 74 I CA 1.191 62.489 61.300 -0.003 0.000 1.365 74 I CB -0.280 37.576 38.000 -0.240 0.000 1.051 74 I HN 0.247 nan 8.210 nan 0.000 0.420 75 D N 0.351 120.768 120.400 0.030 0.000 2.240 75 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 75 D C 2.224 178.558 176.300 0.056 0.000 0.963 75 D CA 1.029 55.055 54.000 0.043 0.000 0.863 75 D CB 0.290 41.108 40.800 0.030 0.000 0.973 75 D HN 0.296 nan 8.370 nan 0.000 0.501 76 A N 1.260 124.116 122.820 0.059 0.000 1.877 76 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 76 A C 2.299 179.920 177.584 0.062 0.000 1.186 76 A CA 0.887 52.959 52.037 0.058 0.000 0.620 76 A CB -0.731 18.307 19.000 0.064 0.000 0.822 76 A HN 0.169 nan 8.150 nan 0.000 0.443 77 I N -0.449 120.174 120.570 0.088 0.000 2.208 77 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 77 I C 2.569 178.715 176.117 0.048 0.000 1.097 77 I CA 1.974 63.323 61.300 0.082 0.000 1.363 77 I CB -0.280 37.807 38.000 0.144 0.000 1.051 77 I HN 0.409 nan 8.210 nan 0.000 0.413 78 K N 1.034 121.464 120.400 0.051 0.000 2.097 78 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 78 K C 2.242 178.857 176.600 0.025 0.000 1.049 78 K CA 1.149 57.447 56.287 0.019 0.000 0.933 78 K CB -0.062 32.463 32.500 0.042 0.000 0.717 78 K HN 0.228 nan 8.250 nan 0.000 0.442 79 L N 0.726 121.977 121.223 0.047 0.000 2.083 79 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 79 L C 1.958 178.842 176.870 0.022 0.000 1.083 79 L CA 2.250 57.119 54.840 0.048 0.000 0.752 79 L CB -1.364 40.718 42.059 0.040 0.000 0.899 79 L HN 0.394 nan 8.230 nan 0.000 0.433 80 G N 0.401 109.209 108.800 0.014 0.000 2.454 80 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 80 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 80 G C 1.516 176.422 174.900 0.011 0.000 1.217 80 G CA 0.652 45.754 45.100 0.004 0.000 0.799 80 G HN 0.293 nan 8.290 nan 0.000 0.538 81 I N 2.378 122.951 120.570 0.005 0.000 2.231 81 I HA -0.318 3.852 4.170 -0.000 0.000 0.251 81 I C 3.029 179.118 176.117 -0.046 0.000 1.076 81 I CA 1.548 62.834 61.300 -0.023 0.000 1.347 81 I CB -1.614 36.342 38.000 -0.074 0.000 1.038 81 I HN 0.273 nan 8.210 nan 0.000 0.429 82 A N 2.150 124.946 122.820 -0.039 0.000 1.819 82 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 82 A C 2.474 180.060 177.584 0.004 0.000 1.226 82 A CA 1.740 53.764 52.037 -0.022 0.000 0.608 82 A CB -0.859 18.162 19.000 0.034 0.000 0.877 82 A HN 0.512 nan 8.150 nan 0.000 0.452 83 R N -0.096 120.410 120.500 0.011 0.000 2.211 83 R HA -0.033 4.307 4.340 -0.000 0.000 0.240 83 R C 1.927 178.229 176.300 0.004 0.000 1.144 83 R CA 1.527 57.629 56.100 0.003 0.000 0.992 83 R CB -0.559 29.732 30.300 -0.015 0.000 0.869 83 R HN 0.369 nan 8.270 nan 0.000 0.462 84 A N 2.517 125.348 122.820 0.019 0.000 1.840 84 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 84 A C 2.069 179.699 177.584 0.077 0.000 1.198 84 A CA 1.139 53.224 52.037 0.080 0.000 0.608 84 A CB -0.344 18.736 19.000 0.135 0.000 0.839 84 A HN 0.407 nan 8.150 nan 0.000 0.443 85 L N -1.664 119.570 121.223 0.018 0.000 2.645 85 L HA 0.312 4.652 4.340 -0.000 0.000 0.235 85 L C 1.321 178.168 176.870 -0.039 0.000 1.150 85 L CA 0.752 55.572 54.840 -0.032 0.000 0.911 85 L CB -0.362 41.618 42.059 -0.132 0.000 1.077 85 L HN 0.042 nan 8.230 nan 0.000 0.438 86 V N -0.836 119.065 119.914 -0.020 0.000 3.263 86 V HA -0.041 4.079 4.120 -0.000 0.000 0.248 86 V C 2.421 178.475 176.094 -0.067 0.000 1.145 86 V CA 1.326 63.609 62.300 -0.028 0.000 1.107 86 V CB 0.579 32.407 31.823 0.008 0.000 0.797 86 V HN 0.748 nan 8.190 nan 0.000 0.467 87 Q N 0.106 119.890 119.800 -0.027 0.000 2.020 87 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 87 Q C 0.999 176.978 176.000 -0.035 0.000 0.982 87 Q CA 1.651 57.457 55.803 0.006 0.000 0.838 87 Q CB -0.280 28.507 28.738 0.082 0.000 0.899 87 Q HN 0.762 nan 8.270 nan 0.000 0.423 88 Y N 1.827 121.928 120.300 -0.331 0.000 2.393 88 Y HA 0.070 4.620 4.550 -0.000 0.000 0.338 88 Y C -0.652 174.961 175.900 -0.478 0.000 1.029 88 Y CA -0.834 56.903 58.100 -0.606 0.000 1.239 88 Y CB 0.421 38.035 38.460 -1.411 0.000 1.170 88 Y HN 0.328 nan 8.280 nan 0.000 0.515 89 N N 6.317 124.680 118.700 -0.560 0.000 2.663 89 N HA -0.142 4.598 4.740 -0.000 0.000 0.263 89 N C -2.306 172.849 175.510 -0.592 0.000 1.109 89 N CA 0.740 53.273 53.050 -0.862 0.000 0.701 89 N CB -0.767 36.558 38.487 -1.937 0.000 0.879 89 N HN 0.638 nan 8.380 nan 0.000 0.550 90 P HA -0.181 nan 4.420 nan 0.000 0.223 90 P C 0.871 178.102 177.300 -0.115 0.000 1.144 90 P CA 1.285 64.295 63.100 -0.151 0.000 0.783 90 P CB 0.144 31.793 31.700 -0.085 0.000 0.771 91 D N -1.271 119.030 120.400 -0.166 0.000 2.371 91 D HA -0.187 4.453 4.640 -0.000 0.000 0.221 91 D C 1.388 177.740 176.300 0.087 0.000 0.986 91 D CA 0.283 54.249 54.000 -0.056 0.000 0.899 91 D CB -1.162 39.598 40.800 -0.066 0.000 0.902 91 D HN 0.340 nan 8.370 nan 0.000 0.530 92 Y N 0.229 120.467 120.300 -0.104 0.000 2.488 92 Y HA 0.058 4.608 4.550 0.000 0.000 0.319 92 Y C 2.306 178.173 175.900 -0.056 0.000 1.212 92 Y CA -0.585 57.456 58.100 -0.098 0.000 1.273 92 Y CB 0.100 38.466 38.460 -0.157 0.000 1.074 92 Y HN -0.097 nan 8.280 nan 0.000 0.503 93 R N 1.560 122.124 120.500 0.107 0.000 2.073 93 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 93 R C 1.332 177.663 176.300 0.052 0.000 1.120 93 R CA 0.919 57.055 56.100 0.061 0.000 0.967 93 R CB -0.300 30.018 30.300 0.031 0.000 0.862 93 R HN 0.107 nan 8.270 nan 0.000 0.436 94 A N 1.082 123.931 122.820 0.050 0.000 3.048 94 A HA 0.214 4.534 4.320 -0.000 0.000 0.264 94 A C -0.157 177.445 177.584 0.030 0.000 1.796 94 A CA 0.553 52.610 52.037 0.033 0.000 1.445 94 A CB -0.606 18.411 19.000 0.028 0.000 1.074 94 A HN 0.531 nan 8.150 nan 0.000 0.621 95 K N -1.700 118.721 120.400 0.036 0.000 1.238 95 K HA -0.017 4.303 4.320 -0.000 0.000 0.088 95 K C 0.110 176.774 176.600 0.106 0.000 2.293 95 K CA 0.517 56.828 56.287 0.041 0.000 0.953 95 K CB -1.282 31.216 32.500 -0.004 0.000 2.519 95 K HN 0.243 nan 8.250 nan 0.000 0.316 96 L N 1.154 122.438 121.223 0.102 0.000 2.379 96 L HA 0.435 4.775 4.340 -0.000 0.000 0.190 96 L C 2.206 179.127 176.870 0.084 0.000 1.111 96 L CA 1.469 56.410 54.840 0.170 0.000 0.820 96 L CB -0.337 41.794 42.059 0.120 0.000 1.046 96 L HN 0.145 nan 8.230 nan 0.000 0.485 97 K N 0.438 120.860 120.400 0.038 0.000 2.020 97 K HA -0.128 4.192 4.320 -0.000 0.000 0.212 97 K C -0.707 175.867 176.600 -0.043 0.000 1.050 97 K CA 2.206 58.492 56.287 -0.003 0.000 0.929 97 K CB -1.569 30.932 32.500 0.001 0.000 0.714 97 K HN 0.146 nan 8.250 nan 0.000 0.443 98 P HA -0.161 nan 4.420 nan 0.000 0.216 98 P C 0.700 177.928 177.300 -0.119 0.000 1.150 98 P CA 1.058 64.124 63.100 -0.057 0.000 0.843 98 P CB 0.070 31.752 31.700 -0.030 0.000 0.787 99 L N -2.773 118.346 121.223 -0.172 0.000 2.591 99 L HA 0.246 4.586 4.340 -0.000 0.000 0.228 99 L C 1.479 177.985 176.870 -0.606 0.000 1.133 99 L CA 1.251 55.833 54.840 -0.429 0.000 0.880 99 L CB -1.767 39.975 42.059 -0.528 0.000 1.033 99 L HN 0.170 nan 8.230 nan 0.000 0.450 100 G N 0.336 108.952 108.800 -0.308 0.000 2.258 100 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.274 100 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.274 100 G C 0.677 175.461 174.900 -0.193 0.000 1.021 100 G CA 0.322 45.293 45.100 -0.216 0.000 0.798 100 G HN 0.421 nan 8.290 nan 0.000 0.507 101 F N -0.916 119.023 119.950 -0.018 0.000 2.816 101 F HA 0.337 4.864 4.527 -0.000 0.000 0.302 101 F C 1.794 177.583 175.800 -0.017 0.000 1.178 101 F CA 0.374 58.363 58.000 -0.019 0.000 1.421 101 F CB 0.399 39.384 39.000 -0.025 0.000 1.114 101 F HN 0.252 nan 8.300 nan 0.000 0.573 102 L N 0.558 121.851 121.223 0.115 0.000 2.960 102 L HA 0.342 4.682 4.340 -0.000 0.000 0.274 102 L C -0.713 176.174 176.870 0.029 0.000 1.327 102 L CA 0.158 55.039 54.840 0.067 0.000 0.860 102 L CB 0.060 42.151 42.059 0.054 0.000 1.239 102 L HN -0.064 nan 8.230 nan 0.000 0.551 103 T N -0.855 113.715 114.554 0.026 0.000 2.883 103 T HA 0.453 4.803 4.350 -0.000 0.000 0.301 103 T C -0.890 173.817 174.700 0.012 0.000 1.158 103 T CA -0.612 61.492 62.100 0.007 0.000 1.007 103 T CB 2.797 71.658 68.868 -0.012 0.000 1.186 103 T HN 0.140 nan 8.240 nan 0.000 0.499 104 R N 0.794 121.298 120.500 0.006 0.000 2.589 104 R HA 0.360 4.700 4.340 -0.000 0.000 0.293 104 R C -1.231 175.071 176.300 0.003 0.000 0.963 104 R CA -0.717 55.388 56.100 0.008 0.000 0.905 104 R CB 0.946 31.250 30.300 0.007 0.000 1.144 104 R HN 0.544 nan 8.270 nan 0.000 0.459 105 D N 3.058 123.461 120.400 0.006 0.000 2.383 105 D HA 0.083 4.723 4.640 -0.000 0.000 0.245 105 D C 0.899 177.199 176.300 0.001 0.000 1.263 105 D CA 0.202 54.203 54.000 0.001 0.000 0.936 105 D CB 1.331 42.133 40.800 0.003 0.000 1.053 105 D HN 0.627 nan 8.370 nan 0.000 0.507 106 A N 4.138 126.956 122.820 -0.002 0.000 1.978 106 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 106 A C 1.214 178.797 177.584 -0.002 0.000 1.170 106 A CA 0.674 52.710 52.037 -0.002 0.000 0.636 106 A CB -0.204 18.793 19.000 -0.004 0.000 0.810 106 A HN 0.489 nan 8.150 nan 0.000 0.448 107 R N -0.161 120.337 120.500 -0.003 0.000 2.614 107 R HA 0.180 4.520 4.340 -0.000 0.000 0.335 107 R C -0.521 175.778 176.300 -0.002 0.000 0.859 107 R CA 0.769 56.867 56.100 -0.003 0.000 1.123 107 R CB -0.344 29.953 30.300 -0.005 0.000 0.887 107 R HN 0.437 nan 8.270 nan 0.000 0.407 108 V N -0.711 119.202 119.914 -0.002 0.000 3.012 108 V HA 0.288 4.408 4.120 -0.000 0.000 0.307 108 V C 0.095 176.188 176.094 -0.001 0.000 1.166 108 V CA -1.385 60.915 62.300 -0.000 0.000 0.974 108 V CB 1.998 33.822 31.823 0.000 0.000 1.040 108 V HN 0.327 nan 8.190 nan 0.000 0.428 109 V N 3.153 123.067 119.914 -0.000 0.000 2.628 109 V HA -0.042 4.078 4.120 -0.000 0.000 0.282 109 V C 1.063 177.157 176.094 -0.001 0.000 0.968 109 V CA 1.109 63.409 62.300 0.000 0.000 1.171 109 V CB -1.020 30.804 31.823 0.002 0.000 0.899 109 V HN 1.159 nan 8.190 nan 0.000 0.462 110 E N 6.576 126.775 120.200 -0.002 0.000 2.413 110 E HA 0.045 4.395 4.350 -0.000 0.000 0.263 110 E C 0.641 177.237 176.600 -0.006 0.000 1.015 110 E CA -0.762 55.635 56.400 -0.005 0.000 0.916 110 E CB 0.589 30.286 29.700 -0.004 0.000 0.947 110 E HN 0.646 nan 8.360 nan 0.000 0.440 111 R N 3.237 123.729 120.500 -0.013 0.000 2.583 111 R HA -0.050 4.290 4.340 -0.000 0.000 0.274 111 R C -0.009 176.282 176.300 -0.016 0.000 0.998 111 R CA -0.077 56.011 56.100 -0.019 0.000 1.081 111 R CB 0.625 30.905 30.300 -0.034 0.000 0.940 111 R HN 0.459 nan 8.270 nan 0.000 0.413 112 K N 3.708 124.101 120.400 -0.011 0.000 2.218 112 K HA 0.113 4.433 4.320 -0.000 0.000 0.276 112 K C -0.940 175.651 176.600 -0.015 0.000 1.022 112 K CA -0.114 56.175 56.287 0.002 0.000 0.946 112 K CB 0.903 33.413 32.500 0.016 0.000 1.000 112 K HN 0.424 nan 8.250 nan 0.000 0.468 113 K N 2.433 122.836 120.400 0.003 0.000 2.211 113 K HA 0.288 4.608 4.320 -0.000 0.000 0.237 113 K C -0.610 176.059 176.600 0.115 0.000 1.002 113 K CA -0.551 55.733 56.287 -0.004 0.000 0.885 113 K CB 0.574 33.089 32.500 0.024 0.000 1.136 113 K HN 0.543 nan 8.250 nan 0.000 0.448 114 Y N -1.465 118.820 120.300 -0.024 0.000 2.299 114 Y HA 0.441 4.991 4.550 0.000 0.000 0.326 114 Y C 1.038 176.908 175.900 -0.050 0.000 1.164 114 Y CA -0.704 57.376 58.100 -0.033 0.000 1.234 114 Y CB 0.751 39.197 38.460 -0.023 0.000 1.219 114 Y HN 0.715 nan 8.280 nan 0.000 0.497 115 G N 2.439 111.257 108.800 0.031 0.000 2.159 115 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 115 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 115 G C -0.317 174.525 174.900 -0.096 0.000 0.977 115 G CA -0.023 45.018 45.100 -0.098 0.000 0.652 115 G HN 0.636 nan 8.290 nan 0.000 0.531 116 K N -0.149 120.216 120.400 -0.058 0.000 2.716 116 K HA 0.301 4.621 4.320 -0.000 0.000 0.249 116 K C 0.882 177.458 176.600 -0.039 0.000 1.004 116 K CA -0.922 55.322 56.287 -0.073 0.000 0.968 116 K CB 0.809 33.318 32.500 0.014 0.000 1.214 116 K HN 0.169 nan 8.250 nan 0.000 0.476 117 H N 1.687 120.779 119.070 0.037 0.000 2.383 117 H HA -0.207 4.349 4.556 -0.000 0.000 0.286 117 H C -0.013 175.331 175.328 0.026 0.000 1.126 117 H CA 1.616 57.682 56.048 0.029 0.000 1.182 117 H CB 0.291 30.066 29.762 0.023 0.000 1.352 117 H HN 0.376 nan 8.280 nan 0.000 0.480 118 K N -1.389 119.097 120.400 0.144 0.000 3.350 118 K HA 0.439 4.759 4.320 -0.000 0.000 0.167 118 K C 0.360 176.991 176.600 0.053 0.000 1.058 118 K CA 0.461 56.799 56.287 0.084 0.000 0.783 118 K CB 1.573 34.117 32.500 0.073 0.000 0.872 118 K HN 0.244 nan 8.250 nan 0.000 0.561 119 A N 0.477 123.323 122.820 0.043 0.000 2.097 119 A HA -0.325 3.995 4.320 -0.000 0.000 0.229 119 A C 1.487 179.088 177.584 0.028 0.000 0.571 119 A CA 1.950 54.003 52.037 0.027 0.000 1.156 119 A CB -0.883 18.127 19.000 0.017 0.000 1.413 119 A HN 0.506 nan 8.150 nan 0.000 0.705 120 R N -2.174 118.346 120.500 0.034 0.000 2.561 120 R HA 0.195 4.535 4.340 -0.000 0.000 0.213 120 R C 0.924 177.249 176.300 0.041 0.000 0.885 120 R CA -0.021 56.097 56.100 0.030 0.000 1.002 120 R CB 0.303 30.615 30.300 0.021 0.000 1.432 120 R HN 0.371 nan 8.270 nan 0.000 0.651 121 R N 2.630 123.167 120.500 0.062 0.000 2.435 121 R HA 0.170 4.510 4.340 -0.000 0.000 0.325 121 R C -0.835 175.539 176.300 0.123 0.000 1.149 121 R CA 0.186 56.340 56.100 0.091 0.000 0.995 121 R CB 0.129 30.491 30.300 0.103 0.000 1.008 121 R HN 0.117 nan 8.270 nan 0.000 0.470 122 A N 7.008 129.877 122.820 0.083 0.000 2.332 122 A HA 0.430 4.750 4.320 -0.000 0.000 0.258 122 A C -1.971 175.687 177.584 0.124 0.000 1.087 122 A CA -1.310 50.752 52.037 0.041 0.000 0.802 122 A CB 0.096 19.099 19.000 0.006 0.000 1.042 122 A HN 0.589 nan 8.150 nan 0.000 0.489 123 P HA -0.010 nan 4.420 nan 0.000 0.269 123 P C -0.612 176.797 177.300 0.182 0.000 1.209 123 P CA -0.083 63.103 63.100 0.142 0.000 0.776 123 P CB 0.364 32.018 31.700 -0.077 0.000 0.876 124 Q N 2.067 121.995 119.800 0.213 0.000 2.244 124 Q HA -0.009 4.331 4.340 -0.000 0.000 0.278 124 Q C -0.428 175.681 176.000 0.182 0.000 1.093 124 Q CA -0.041 55.857 55.803 0.158 0.000 0.916 124 Q CB -0.200 28.603 28.738 0.108 0.000 1.159 124 Q HN 0.456 nan 8.270 nan 0.000 0.384 125 Y N 2.817 123.135 120.300 0.029 0.000 2.550 125 Y HA -0.104 4.446 4.550 0.000 0.000 0.343 125 Y C 0.634 176.542 175.900 0.013 0.000 1.245 125 Y CA 0.525 58.634 58.100 0.016 0.000 1.462 125 Y CB 0.815 39.282 38.460 0.011 0.000 1.340 125 Y HN 0.718 nan 8.280 nan 0.000 0.604 126 S N 2.477 117.879 115.700 -0.498 0.000 2.741 126 S HA 0.024 4.494 4.470 -0.000 0.000 0.245 126 S C 1.113 175.351 174.600 -0.603 0.000 1.083 126 S CA 0.187 58.131 58.200 -0.427 0.000 0.873 126 S CB 0.165 63.251 63.200 -0.190 0.000 0.814 126 S HN 0.803 nan 8.310 nan 0.000 0.476 127 K N 0.321 120.144 120.400 -0.961 0.000 3.518 127 K HA -0.288 4.032 4.320 -0.000 0.000 0.287 127 K C 0.400 176.862 176.600 -0.229 0.000 0.935 127 K CA 1.496 57.439 56.287 -0.573 0.000 1.201 127 K CB -0.536 31.676 32.500 -0.479 0.000 1.453 127 K HN 0.189 nan 8.250 nan 0.000 0.443 128 R N 0.000 120.383 120.500 -0.194 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.037 56.100 -0.105 0.000 0.921 128 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535