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 2ppw_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKIALINEN SQASKNHIIY DSLKEATDKK GYQLFNYGXR GEEGESQLTY DATA SEQUENCE VQNGLXAAIL LNTKAVDFVV TGCGTGVGAX LALNSFPGVV CGLAVDPTDA DATA SEQUENCE YLYSQINGGN ALSIPYAKGF GWGAELTLKL XFERLFAEEX GGGYPRERVI DATA SEQUENCE PEQRNARILN EVKQITHNDL XTILKIIDQD FLKDTISGKY FQEYFFENCQ DATA SEQUENCE DDEVAAYLKE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.582 177.584 -0.004 0.000 1.274 0 A CA 0.000 52.061 52.037 0.040 0.000 0.836 0 A CB 0.000 19.027 19.000 0.045 0.000 0.831 3 I N 1.968 122.666 120.570 0.213 0.000 2.441 3 I HA 0.579 4.749 4.170 -0.000 0.000 0.295 3 I C 0.146 176.479 176.117 0.361 0.000 0.994 3 I CA -0.744 60.699 61.300 0.239 0.000 1.144 3 I CB 1.441 39.517 38.000 0.126 0.000 1.314 3 I HN 0.721 nan 8.210 nan 0.000 0.445 4 A N 6.262 129.277 122.820 0.326 0.000 2.324 4 A HA 0.738 5.058 4.320 -0.000 0.000 0.330 4 A C -0.993 176.780 177.584 0.315 0.000 1.165 4 A CA -0.513 51.752 52.037 0.380 0.000 0.813 4 A CB 1.406 20.546 19.000 0.234 0.000 1.197 4 A HN 0.586 nan 8.150 nan 0.000 0.484 5 L N 2.973 124.401 121.223 0.342 0.000 2.296 5 L HA 0.733 5.072 4.340 -0.000 0.000 0.286 5 L C -1.026 176.010 176.870 0.276 0.000 1.023 5 L CA -0.254 54.749 54.840 0.272 0.000 0.812 5 L CB 0.832 43.040 42.059 0.247 0.000 1.223 5 L HN 0.552 nan 8.230 nan 0.000 0.421 6 I N 5.396 126.099 120.570 0.221 0.000 2.476 6 I HA 0.385 4.555 4.170 -0.000 0.000 0.281 6 I C -0.531 175.685 176.117 0.164 0.000 1.040 6 I CA -0.495 60.919 61.300 0.190 0.000 1.094 6 I CB 1.253 39.339 38.000 0.143 0.000 1.219 6 I HN 0.538 nan 8.210 nan 0.000 0.450 7 N N 5.090 123.870 118.700 0.133 0.000 2.473 7 N HA 0.324 5.064 4.740 -0.000 0.000 0.291 7 N C -0.261 175.308 175.510 0.099 0.000 1.083 7 N CA -0.449 52.666 53.050 0.109 0.000 0.951 7 N CB 2.049 40.564 38.487 0.046 0.000 1.164 7 N HN 0.584 nan 8.380 nan 0.000 0.480 8 E N 0.865 121.133 120.200 0.112 0.000 2.790 8 E HA 0.268 4.618 4.350 -0.000 0.000 0.256 8 E C 0.442 177.086 176.600 0.073 0.000 1.246 8 E CA -0.382 56.072 56.400 0.091 0.000 1.041 8 E CB 0.284 30.061 29.700 0.129 0.000 1.272 8 E HN 0.404 nan 8.360 nan 0.000 0.603 9 N N -0.068 118.668 118.700 0.059 0.000 2.036 9 N HA -0.263 4.477 4.740 -0.000 0.000 0.195 9 N C 1.620 177.161 175.510 0.053 0.000 1.037 9 N CA 2.203 55.280 53.050 0.046 0.000 0.855 9 N CB -0.250 38.260 38.487 0.037 0.000 1.033 9 N HN 0.598 nan 8.380 nan 0.000 0.423 10 S N -0.128 115.615 115.700 0.072 0.000 2.399 10 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 10 S C 1.392 176.022 174.600 0.050 0.000 1.022 10 S CA 0.883 59.121 58.200 0.064 0.000 0.983 10 S CB 0.068 63.315 63.200 0.079 0.000 0.803 10 S HN 0.235 nan 8.310 nan 0.000 0.480 11 Q N -0.001 119.832 119.800 0.055 0.000 2.194 11 Q HA 0.506 4.846 4.340 -0.000 0.000 0.214 11 Q C 1.852 177.849 176.000 -0.005 0.000 0.838 11 Q CA 0.576 56.393 55.803 0.023 0.000 0.972 11 Q CB 0.068 28.849 28.738 0.071 0.000 1.131 11 Q HN 0.614 nan 8.270 nan 0.000 0.498 12 A N 1.492 124.325 122.820 0.021 0.000 1.948 12 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 12 A C 2.248 179.850 177.584 0.030 0.000 1.177 12 A CA 2.121 54.172 52.037 0.022 0.000 0.636 12 A CB -0.471 18.546 19.000 0.029 0.000 0.815 12 A HN 0.424 nan 8.150 nan 0.000 0.449 13 S N -0.597 115.123 115.700 0.033 0.000 2.507 13 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 13 S C 1.392 176.075 174.600 0.138 0.000 0.988 13 S CA 1.226 59.462 58.200 0.060 0.000 0.944 13 S CB -0.224 63.004 63.200 0.047 0.000 0.762 13 S HN 0.640 nan 8.310 nan 0.000 0.526 14 K N 1.095 121.528 120.400 0.055 0.000 2.358 14 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 14 K C 1.677 178.263 176.600 -0.025 0.000 1.025 14 K CA -0.003 56.282 56.287 -0.003 0.000 1.104 14 K CB -0.192 32.165 32.500 -0.238 0.000 0.855 14 K HN 0.437 nan 8.250 nan 0.000 0.531 15 N N 2.568 121.292 118.700 0.039 0.000 2.061 15 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 15 N C 1.913 177.486 175.510 0.104 0.000 1.030 15 N CA 1.668 54.734 53.050 0.028 0.000 0.856 15 N CB -0.061 38.452 38.487 0.043 0.000 1.023 15 N HN 0.406 nan 8.380 nan 0.000 0.424 16 H N 0.838 119.923 119.070 0.025 0.000 2.319 16 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 16 H C 2.320 177.726 175.328 0.130 0.000 1.097 16 H CA 1.432 57.519 56.048 0.065 0.000 1.285 16 H CB -1.045 28.739 29.762 0.037 0.000 1.368 16 H HN 0.315 nan 8.280 nan 0.000 0.495 17 I N 0.849 121.100 120.570 -0.533 0.000 2.179 17 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 17 I C 2.817 178.938 176.117 0.007 0.000 1.088 17 I CA 1.376 62.514 61.300 -0.270 0.000 1.357 17 I CB -0.263 37.603 38.000 -0.223 0.000 1.051 17 I HN 0.124 nan 8.210 nan 0.000 0.409 18 I N -0.436 120.144 120.570 0.016 0.000 2.226 18 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 18 I C 2.609 178.810 176.117 0.141 0.000 1.100 18 I CA 1.602 62.960 61.300 0.097 0.000 1.374 18 I CB -0.541 37.368 38.000 -0.151 0.000 1.057 18 I HN 0.196 nan 8.210 nan 0.000 0.413 19 Y N 2.036 122.334 120.300 -0.004 0.000 2.114 19 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 19 Y C 2.218 178.116 175.900 -0.004 0.000 1.143 19 Y CA 1.904 59.997 58.100 -0.012 0.000 1.135 19 Y CB -0.280 38.175 38.460 -0.008 0.000 0.980 19 Y HN 0.157 nan 8.280 nan 0.000 0.499 20 D N -0.497 119.981 120.400 0.130 0.000 2.123 20 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 20 D C 2.351 178.640 176.300 -0.018 0.000 0.992 20 D CA 1.791 55.815 54.000 0.040 0.000 0.833 20 D CB -0.355 40.499 40.800 0.091 0.000 0.954 20 D HN 0.352 nan 8.370 nan 0.000 0.455 21 S N 0.230 115.970 115.700 0.066 0.000 2.355 21 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 21 S C 1.804 176.503 174.600 0.165 0.000 1.031 21 S CA 0.316 58.618 58.200 0.169 0.000 0.993 21 S CB -0.252 63.134 63.200 0.311 0.000 0.859 21 S HN 0.157 nan 8.310 nan 0.000 0.453 22 L N 2.300 123.496 121.223 -0.046 0.000 2.017 22 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 22 L C 2.127 178.798 176.870 -0.331 0.000 1.073 22 L CA 1.914 56.459 54.840 -0.492 0.000 0.745 22 L CB -0.813 40.823 42.059 -0.705 0.000 0.894 22 L HN 0.116 nan 8.230 nan 0.000 0.432 23 K N 0.001 120.151 120.400 -0.417 0.000 2.103 23 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 23 K C 2.127 178.592 176.600 -0.225 0.000 1.048 23 K CA 1.807 57.841 56.287 -0.421 0.000 0.930 23 K CB -0.321 31.806 32.500 -0.621 0.000 0.716 23 K HN 0.566 nan 8.250 nan 0.000 0.444 24 E N -0.481 119.637 120.200 -0.136 0.000 2.058 24 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 24 E C 1.730 178.293 176.600 -0.062 0.000 0.997 24 E CA 1.313 57.670 56.400 -0.071 0.000 0.801 24 E CB -0.222 29.468 29.700 -0.017 0.000 0.746 24 E HN 0.412 nan 8.360 nan 0.000 0.450 25 A N 0.567 123.376 122.820 -0.019 0.000 1.897 25 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 25 A C 2.464 179.966 177.584 -0.136 0.000 1.181 25 A CA 2.188 54.239 52.037 0.023 0.000 0.620 25 A CB -1.117 18.030 19.000 0.245 0.000 0.821 25 A HN 0.540 nan 8.150 nan 0.000 0.443 26 T N -2.104 112.323 114.554 -0.212 0.000 2.821 26 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 26 T C 1.389 175.906 174.700 -0.305 0.000 1.046 26 T CA 1.567 63.469 62.100 -0.331 0.000 1.139 26 T CB -0.529 68.192 68.868 -0.246 0.000 0.871 26 T HN 0.310 nan 8.240 nan 0.000 0.454 27 D N 1.490 121.758 120.400 -0.220 0.000 2.104 27 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 27 D C 2.054 178.242 176.300 -0.188 0.000 0.994 27 D CA 1.261 55.154 54.000 -0.179 0.000 0.830 27 D CB -0.346 40.372 40.800 -0.136 0.000 0.959 27 D HN 0.525 nan 8.370 nan 0.000 0.452 28 K N 0.525 120.815 120.400 -0.183 0.000 2.063 28 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 28 K C 1.561 178.016 176.600 -0.242 0.000 1.048 28 K CA 1.093 57.280 56.287 -0.166 0.000 0.928 28 K CB 0.217 32.646 32.500 -0.118 0.000 0.713 28 K HN -0.092 nan 8.250 nan 0.000 0.442 29 K N -0.788 119.359 120.400 -0.421 0.000 2.418 29 K HA 0.021 4.341 4.320 -0.000 0.000 0.195 29 K C 1.040 177.305 176.600 -0.559 0.000 1.035 29 K CA 0.953 56.847 56.287 -0.655 0.000 1.003 29 K CB 0.329 31.984 32.500 -1.410 0.000 0.793 29 K HN 0.509 nan 8.250 nan 0.000 0.494 30 G N 1.397 109.974 108.800 -0.372 0.000 2.137 30 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.237 30 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.237 30 G C -0.282 174.587 174.900 -0.052 0.000 1.002 30 G CA -0.047 44.946 45.100 -0.178 0.000 0.702 30 G HN 0.107 nan 8.290 nan 0.000 0.515 31 Y N 0.415 120.604 120.300 -0.184 0.000 2.300 31 Y HA 0.528 5.078 4.550 -0.000 0.000 0.328 31 Y C 1.175 176.964 175.900 -0.184 0.000 1.270 31 Y CA -1.255 56.727 58.100 -0.197 0.000 1.352 31 Y CB 0.525 38.795 38.460 -0.318 0.000 1.286 31 Y HN 0.335 nan 8.280 nan 0.000 0.536 32 Q N 1.852 121.667 119.800 0.026 0.000 2.256 32 Q HA 0.472 4.811 4.340 -0.000 0.000 0.254 32 Q C -1.275 174.638 176.000 -0.145 0.000 0.916 32 Q CA -0.881 54.846 55.803 -0.127 0.000 0.932 32 Q CB 1.763 30.420 28.738 -0.135 0.000 1.207 32 Q HN 0.414 nan 8.270 nan 0.000 0.426 33 L N 2.978 124.028 121.223 -0.288 0.000 2.322 33 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 33 L C -1.758 174.912 176.870 -0.333 0.000 1.014 33 L CA -0.254 54.482 54.840 -0.173 0.000 0.815 33 L CB 0.788 42.735 42.059 -0.186 0.000 1.247 33 L HN 0.482 nan 8.230 nan 0.000 0.421 34 F N 3.596 123.553 119.950 0.012 0.000 2.449 34 F HA 0.402 4.929 4.527 -0.000 0.000 0.342 34 F C 0.360 176.249 175.800 0.148 0.000 1.127 34 F CA -0.636 57.313 58.000 -0.085 0.000 0.975 34 F CB 1.282 40.226 39.000 -0.093 0.000 1.146 34 F HN 0.469 nan 8.300 nan 0.000 0.444 35 N N 3.183 122.044 118.700 0.267 0.000 2.555 35 N HA 0.087 4.827 4.740 -0.000 0.000 0.244 35 N C 0.085 175.754 175.510 0.265 0.000 1.114 35 N CA 0.225 53.422 53.050 0.246 0.000 0.963 35 N CB 0.034 38.511 38.487 -0.016 0.000 1.276 35 N HN 0.560 nan 8.380 nan 0.000 0.510 36 Y N 0.530 121.018 120.300 0.315 0.000 2.503 36 Y HA 0.296 4.846 4.550 -0.000 0.000 0.278 36 Y C 1.704 177.739 175.900 0.225 0.000 1.111 36 Y CA 0.221 58.516 58.100 0.325 0.000 1.270 36 Y CB 0.580 39.224 38.460 0.307 0.000 1.063 36 Y HN 0.434 nan 8.280 nan 0.000 0.548 40 G N 2.012 110.824 108.800 0.021 0.000 2.160 40 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 40 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 40 G C -0.315 174.582 174.900 -0.005 0.000 1.022 40 G CA 0.395 45.502 45.100 0.011 0.000 0.741 40 G HN 0.333 nan 8.290 nan 0.000 0.508 41 E N 0.525 120.727 120.200 0.004 0.000 2.197 41 E HA 0.349 4.699 4.350 -0.000 0.000 0.281 41 E C 0.315 176.916 176.600 0.002 0.000 0.995 41 E CA -0.649 55.751 56.400 0.001 0.000 0.808 41 E CB 1.095 30.805 29.700 0.017 0.000 1.093 41 E HN 0.370 nan 8.360 nan 0.000 0.394 42 E N 0.980 121.177 120.200 -0.005 0.000 2.465 42 E HA -0.018 4.332 4.350 -0.000 0.000 0.260 42 E C 0.785 177.382 176.600 -0.005 0.000 0.980 42 E CA 0.877 57.275 56.400 -0.005 0.000 0.927 42 E CB 0.674 30.370 29.700 -0.007 0.000 0.934 42 E HN 0.901 nan 8.360 nan 0.000 0.459 43 G N 3.127 111.923 108.800 -0.006 0.000 2.162 43 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.260 43 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.260 43 G C 0.249 175.142 174.900 -0.012 0.000 0.976 43 G CA 0.801 45.895 45.100 -0.010 0.000 0.655 43 G HN 0.668 nan 8.290 nan 0.000 0.533 44 E N 0.162 120.359 120.200 -0.006 0.000 2.371 44 E HA 0.554 4.904 4.350 -0.000 0.000 0.257 44 E C 0.390 176.982 176.600 -0.012 0.000 1.134 44 E CA -0.023 56.374 56.400 -0.004 0.000 0.919 44 E CB 0.826 30.536 29.700 0.016 0.000 1.025 44 E HN 0.180 nan 8.360 nan 0.000 0.438 45 S N 0.983 116.672 115.700 -0.018 0.000 2.525 45 S HA -0.042 4.428 4.470 -0.000 0.000 0.285 45 S C -0.187 174.395 174.600 -0.031 0.000 1.283 45 S CA -0.249 57.931 58.200 -0.033 0.000 1.072 45 S CB 0.226 63.401 63.200 -0.041 0.000 0.867 45 S HN 0.433 nan 8.310 nan 0.000 0.492 46 Q N 3.153 122.925 119.800 -0.046 0.000 2.260 46 Q HA 0.554 4.894 4.340 -0.000 0.000 0.242 46 Q C -0.809 175.146 176.000 -0.076 0.000 0.932 46 Q CA -0.298 55.478 55.803 -0.045 0.000 0.891 46 Q CB 1.140 29.853 28.738 -0.042 0.000 1.222 46 Q HN 0.601 nan 8.270 nan 0.000 0.453 47 L N 1.233 122.421 121.223 -0.058 0.000 2.464 47 L HA 0.387 4.727 4.340 -0.000 0.000 0.266 47 L C 0.060 176.900 176.870 -0.051 0.000 0.965 47 L CA -0.753 54.036 54.840 -0.085 0.000 0.833 47 L CB 2.278 44.302 42.059 -0.059 0.000 1.296 47 L HN 0.734 nan 8.230 nan 0.000 0.405 48 T N -2.453 112.047 114.554 -0.089 0.000 2.862 48 T HA 0.228 4.578 4.350 -0.000 0.000 0.276 48 T C 1.122 175.807 174.700 -0.026 0.000 0.974 48 T CA -0.307 61.750 62.100 -0.071 0.000 0.966 48 T CB 0.767 69.540 68.868 -0.159 0.000 1.072 48 T HN 0.552 nan 8.240 nan 0.000 0.538 49 Y N 0.194 120.526 120.300 0.053 0.000 2.403 49 Y HA 0.080 4.630 4.550 -0.000 0.000 0.291 49 Y C 1.803 177.756 175.900 0.089 0.000 1.143 49 Y CA 0.691 58.828 58.100 0.062 0.000 1.257 49 Y CB -1.408 37.088 38.460 0.060 0.000 0.984 49 Y HN 0.289 nan 8.280 nan 0.000 0.550 50 V N 0.975 120.804 119.914 -0.141 0.000 2.379 50 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 50 V C 2.381 178.607 176.094 0.220 0.000 1.044 50 V CA 2.050 64.412 62.300 0.105 0.000 1.036 50 V CB -0.809 31.064 31.823 0.084 0.000 0.664 50 V HN 0.418 nan 8.190 nan 0.000 0.453 51 Q N 0.093 119.920 119.800 0.045 0.000 2.170 51 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 51 Q C 2.185 178.114 176.000 -0.119 0.000 0.976 51 Q CA 1.504 57.204 55.803 -0.172 0.000 0.858 51 Q CB -0.263 28.224 28.738 -0.418 0.000 0.907 51 Q HN 0.623 nan 8.270 nan 0.000 0.433 52 N N 0.309 118.991 118.700 -0.031 0.000 2.094 52 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 52 N C 1.682 177.154 175.510 -0.064 0.000 1.023 52 N CA 1.567 54.611 53.050 -0.010 0.000 0.857 52 N CB -0.704 37.833 38.487 0.083 0.000 1.013 52 N HN 0.357 nan 8.380 nan 0.000 0.426 53 G N 0.720 109.510 108.800 -0.017 0.000 2.421 53 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 53 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 53 G C 0.789 175.273 174.900 -0.694 0.000 1.171 53 G CA 0.320 45.340 45.100 -0.132 0.000 0.775 53 G HN 0.267 nan 8.290 nan 0.000 0.543 57 A N 0.684 123.275 122.820 -0.382 0.000 1.902 57 A HA 0.027 4.346 4.320 -0.000 0.000 0.217 57 A C 1.954 179.423 177.584 -0.192 0.000 1.181 57 A CA 1.776 53.622 52.037 -0.318 0.000 0.623 57 A CB -0.713 17.953 19.000 -0.558 0.000 0.818 57 A HN 0.604 nan 8.150 nan 0.000 0.443 58 I N -0.336 120.104 120.570 -0.216 0.000 2.179 58 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 58 I C 2.404 178.482 176.117 -0.064 0.000 1.088 58 I CA 1.144 62.364 61.300 -0.133 0.000 1.357 58 I CB -0.344 37.528 38.000 -0.215 0.000 1.051 58 I HN 0.296 nan 8.210 nan 0.000 0.409 59 L N 0.071 121.218 121.223 -0.126 0.000 2.046 59 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 59 L C 2.520 179.335 176.870 -0.092 0.000 1.077 59 L CA 1.436 56.198 54.840 -0.130 0.000 0.747 59 L CB -0.539 41.327 42.059 -0.322 0.000 0.896 59 L HN 0.276 nan 8.230 nan 0.000 0.432 60 L N -0.645 120.517 121.223 -0.102 0.000 2.072 60 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 60 L C 2.363 179.208 176.870 -0.042 0.000 1.079 60 L CA 0.941 55.736 54.840 -0.076 0.000 0.752 60 L CB -0.537 41.468 42.059 -0.091 0.000 0.906 60 L HN 0.312 nan 8.230 nan 0.000 0.436 61 N N -0.445 118.236 118.700 -0.032 0.000 2.309 61 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 61 N C 1.731 177.249 175.510 0.013 0.000 1.018 61 N CA 1.917 54.963 53.050 -0.006 0.000 0.876 61 N CB -0.058 38.430 38.487 0.002 0.000 0.972 61 N HN 0.443 nan 8.380 nan 0.000 0.434 62 T N -1.999 112.574 114.554 0.032 0.000 3.129 62 T HA 0.193 4.543 4.350 -0.000 0.000 0.251 62 T C 0.661 175.351 174.700 -0.016 0.000 1.117 62 T CA 0.028 62.152 62.100 0.039 0.000 1.034 62 T CB 0.167 69.115 68.868 0.133 0.000 0.968 62 T HN 0.092 nan 8.240 nan 0.000 0.526 63 K N -0.210 120.175 120.400 -0.026 0.000 3.341 63 K HA -0.233 4.087 4.320 -0.000 0.000 0.305 63 K C 1.492 178.042 176.600 -0.083 0.000 1.270 63 K CA 0.370 56.630 56.287 -0.046 0.000 0.897 63 K CB -1.964 30.515 32.500 -0.036 0.000 1.264 63 K HN 0.496 nan 8.250 nan 0.000 0.468 64 A N 0.718 123.476 122.820 -0.104 0.000 1.917 64 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 64 A C 1.178 178.634 177.584 -0.213 0.000 1.182 64 A CA 1.844 53.775 52.037 -0.177 0.000 0.633 64 A CB -0.251 18.670 19.000 -0.133 0.000 0.819 64 A HN 0.517 nan 8.150 nan 0.000 0.448 65 V N -5.290 114.532 119.914 -0.154 0.000 3.141 65 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 65 V C -0.240 175.836 176.094 -0.030 0.000 1.157 65 V CA -0.409 61.837 62.300 -0.089 0.000 1.041 65 V CB 1.761 33.552 31.823 -0.053 0.000 1.071 65 V HN 0.193 nan 8.190 nan 0.000 0.441 66 D N -0.118 120.297 120.400 0.025 0.000 2.380 66 D HA 0.237 4.877 4.640 -0.000 0.000 0.212 66 D C -0.445 175.947 176.300 0.153 0.000 1.021 66 D CA 1.248 55.280 54.000 0.054 0.000 0.884 66 D CB 1.203 42.018 40.800 0.025 0.000 1.001 66 D HN 0.486 nan 8.370 nan 0.000 0.506 67 F N 1.012 120.973 119.950 0.018 0.000 2.581 67 F HA 0.332 4.859 4.527 -0.000 0.000 0.311 67 F C -1.347 174.514 175.800 0.102 0.000 1.113 67 F CA -0.843 57.208 58.000 0.085 0.000 0.935 67 F CB 1.951 41.045 39.000 0.157 0.000 1.232 67 F HN -0.428 nan 8.300 nan 0.000 0.445 68 V N 6.021 125.796 119.914 -0.231 0.000 2.417 68 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 68 V C -0.767 175.364 176.094 0.061 0.000 1.024 68 V CA -0.807 61.479 62.300 -0.024 0.000 0.861 68 V CB 1.635 33.400 31.823 -0.097 0.000 0.985 68 V HN 0.547 nan 8.190 nan 0.000 0.436 69 V N 4.531 124.611 119.914 0.277 0.000 2.427 69 V HA 0.707 4.827 4.120 -0.000 0.000 0.286 69 V C 0.273 176.528 176.094 0.269 0.000 1.034 69 V CA 0.165 62.666 62.300 0.334 0.000 0.893 69 V CB 1.650 33.702 31.823 0.381 0.000 0.982 69 V HN 1.030 nan 8.190 nan 0.000 0.452 70 T N 2.433 117.146 114.554 0.266 0.000 2.598 70 T HA 0.901 5.251 4.350 -0.000 0.000 0.289 70 T C -0.294 174.601 174.700 0.325 0.000 1.056 70 T CA 0.273 62.534 62.100 0.267 0.000 1.088 70 T CB 1.701 70.656 68.868 0.145 0.000 1.519 70 T HN 1.351 nan 8.240 nan 0.000 0.488 71 G N -0.720 108.234 108.800 0.256 0.000 2.352 71 G HA2 0.466 4.426 3.960 -0.000 0.000 0.283 71 G HA3 0.466 4.426 3.960 -0.000 0.000 0.283 71 G C -0.518 174.466 174.900 0.140 0.000 1.308 71 G CA 0.297 45.431 45.100 0.057 0.000 0.892 71 G HN 1.892 nan 8.290 nan 0.000 0.504 72 C N -3.206 116.108 119.300 0.024 0.000 3.230 72 C HA 0.857 5.317 4.460 -0.000 0.000 0.376 72 C C 2.079 177.077 174.990 0.013 0.000 1.956 72 C CA 0.506 59.567 59.018 0.072 0.000 1.141 72 C CB 0.920 28.661 27.740 0.002 0.000 2.302 72 C HN 2.383 nan 8.230 nan 0.000 0.422 73 G N 0.632 109.439 108.800 0.011 0.000 2.476 73 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.218 73 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.218 73 G C 1.340 176.214 174.900 -0.043 0.000 1.164 73 G CA 2.763 47.861 45.100 -0.004 0.000 0.768 73 G HN 1.676 nan 8.290 nan 0.000 0.560 74 T N -3.954 110.553 114.554 -0.078 0.000 2.990 74 T HA 0.423 4.773 4.350 -0.000 0.000 0.250 74 T C 1.953 176.567 174.700 -0.144 0.000 1.041 74 T CA 0.874 62.917 62.100 -0.094 0.000 1.010 74 T CB 0.519 69.338 68.868 -0.082 0.000 1.003 74 T HN 1.478 nan 8.240 nan 0.000 0.499 75 G N 0.720 109.416 108.800 -0.173 0.000 2.225 75 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 75 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 75 G C 0.970 175.769 174.900 -0.168 0.000 0.988 75 G CA 0.387 45.370 45.100 -0.194 0.000 0.625 75 G HN 0.530 nan 8.290 nan 0.000 0.527 76 V N 1.348 121.157 119.914 -0.174 0.000 2.307 76 V HA 0.078 4.198 4.120 -0.000 0.000 0.245 76 V C 3.118 179.073 176.094 -0.232 0.000 1.045 76 V CA 3.072 65.273 62.300 -0.165 0.000 1.024 76 V CB -1.149 30.592 31.823 -0.136 0.000 0.651 76 V HN 0.703 nan 8.190 nan 0.000 0.449 77 G N -0.079 108.457 108.800 -0.440 0.000 2.459 77 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 77 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 77 G C 1.002 175.651 174.900 -0.419 0.000 1.183 77 G CA 0.860 45.416 45.100 -0.907 0.000 0.776 77 G HN 0.695 nan 8.290 nan 0.000 0.552 81 A N 0.455 123.401 122.820 0.210 0.000 1.873 81 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 81 A C 1.945 179.732 177.584 0.339 0.000 1.186 81 A CA 1.707 53.925 52.037 0.300 0.000 0.616 81 A CB -0.425 18.803 19.000 0.380 0.000 0.823 81 A HN 0.243 nan 8.150 nan 0.000 0.442 82 L N 0.174 121.529 121.223 0.219 0.000 2.042 82 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 82 L C 1.948 178.941 176.870 0.205 0.000 1.076 82 L CA 2.019 56.962 54.840 0.171 0.000 0.749 82 L CB -0.772 41.315 42.059 0.046 0.000 0.893 82 L HN 0.443 nan 8.230 nan 0.000 0.432 83 N N -1.617 117.174 118.700 0.152 0.000 2.512 83 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 83 N C 1.510 177.129 175.510 0.183 0.000 1.073 83 N CA 0.711 53.841 53.050 0.132 0.000 0.911 83 N CB 0.040 38.589 38.487 0.103 0.000 0.964 83 N HN 0.173 nan 8.380 nan 0.000 0.447 84 S N -0.261 115.552 115.700 0.187 0.000 2.561 84 S HA 0.092 4.562 4.470 -0.000 0.000 0.225 84 S C 0.026 174.590 174.600 -0.060 0.000 0.977 84 S CA 0.454 58.714 58.200 0.101 0.000 0.926 84 S CB -0.003 63.158 63.200 -0.065 0.000 0.769 84 S HN 0.172 nan 8.310 nan 0.000 0.533 85 F N 2.222 122.109 119.950 -0.105 0.000 2.458 85 F HA 0.411 4.937 4.527 -0.000 0.000 0.330 85 F C -2.244 173.133 175.800 -0.705 0.000 1.082 85 F CA -2.713 55.136 58.000 -0.252 0.000 0.995 85 F CB 0.793 39.718 39.000 -0.124 0.000 1.170 85 F HN -0.163 nan 8.300 nan 0.000 0.478 86 P HA 0.081 nan 4.420 nan 0.000 0.265 86 P C 0.520 177.734 177.300 -0.143 0.000 1.193 86 P CA 0.698 63.617 63.100 -0.302 0.000 0.765 86 P CB 0.718 32.403 31.700 -0.026 0.000 0.823 87 G N 1.289 110.021 108.800 -0.114 0.000 2.168 87 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.263 87 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.263 87 G C -0.126 174.743 174.900 -0.053 0.000 0.977 87 G CA 0.056 45.126 45.100 -0.049 0.000 0.659 87 G HN 0.552 nan 8.290 nan 0.000 0.533 88 V N 0.484 120.355 119.914 -0.071 0.000 2.444 88 V HA 0.636 4.756 4.120 -0.000 0.000 0.294 88 V C 0.018 176.102 176.094 -0.016 0.000 1.022 88 V CA -0.800 61.471 62.300 -0.049 0.000 0.850 88 V CB 2.055 33.856 31.823 -0.036 0.000 0.992 88 V HN 0.287 nan 8.190 nan 0.000 0.426 89 V N 4.218 124.132 119.914 -0.000 0.000 2.349 89 V HA 0.330 4.450 4.120 -0.000 0.000 0.284 89 V C -0.282 175.854 176.094 0.069 0.000 1.014 89 V CA -0.406 61.927 62.300 0.054 0.000 0.826 89 V CB 1.471 33.338 31.823 0.073 0.000 1.009 89 V HN 0.981 nan 8.190 nan 0.000 0.431 90 C N 5.202 124.529 119.300 0.046 0.000 2.301 90 C HA 0.828 5.288 4.460 -0.000 0.000 0.323 90 C C 1.083 176.030 174.990 -0.072 0.000 1.265 90 C CA -0.227 58.773 59.018 -0.029 0.000 1.503 90 C CB -0.239 27.472 27.740 -0.049 0.000 2.195 90 C HN 1.019 nan 8.230 nan 0.000 0.477 91 G N 3.964 112.574 108.800 -0.317 0.000 2.621 91 G HA2 0.542 4.502 3.960 -0.000 0.000 0.271 91 G HA3 0.542 4.502 3.960 -0.000 0.000 0.271 91 G C -1.177 173.508 174.900 -0.357 0.000 1.236 91 G CA -0.382 44.429 45.100 -0.483 0.000 0.958 91 G HN 0.865 nan 8.290 nan 0.000 0.512 92 L N -0.120 120.951 121.223 -0.254 0.000 2.410 92 L HA 0.810 5.150 4.340 -0.000 0.000 0.270 92 L C -0.182 176.590 176.870 -0.164 0.000 0.983 92 L CA -0.570 54.156 54.840 -0.190 0.000 0.822 92 L CB 1.828 43.812 42.059 -0.125 0.000 1.285 92 L HN 0.833 nan 8.230 nan 0.000 0.409 93 A N 3.555 126.281 122.820 -0.157 0.000 2.449 93 A HA 0.659 4.979 4.320 -0.000 0.000 0.302 93 A C 0.008 177.526 177.584 -0.109 0.000 1.048 93 A CA 0.068 52.037 52.037 -0.113 0.000 0.708 93 A CB 1.816 20.751 19.000 -0.108 0.000 1.274 93 A HN 1.435 nan 8.150 nan 0.000 0.410 94 V N -1.122 118.742 119.914 -0.082 0.000 3.612 94 V HA 0.350 4.470 4.120 -0.000 0.000 0.268 94 V C -0.014 176.036 176.094 -0.073 0.000 1.365 94 V CA 1.214 63.468 62.300 -0.077 0.000 1.044 94 V CB -0.078 31.710 31.823 -0.059 0.000 0.820 94 V HN 0.882 nan 8.190 nan 0.000 0.444 95 D N -1.199 119.159 120.400 -0.069 0.000 2.531 95 D HA 0.515 5.155 4.640 -0.000 0.000 0.244 95 D C -2.445 173.812 176.300 -0.072 0.000 1.090 95 D CA -1.996 51.961 54.000 -0.072 0.000 0.989 95 D CB 1.187 41.953 40.800 -0.057 0.000 1.433 95 D HN -0.067 nan 8.370 nan 0.000 0.492 96 P HA -0.077 nan 4.420 nan 0.000 0.216 96 P C 1.148 178.435 177.300 -0.022 0.000 1.150 96 P CA 1.650 64.711 63.100 -0.065 0.000 0.837 96 P CB 0.079 31.734 31.700 -0.074 0.000 0.786 97 T N -0.587 113.950 114.554 -0.029 0.000 2.788 97 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 97 T C 1.300 176.018 174.700 0.030 0.000 1.044 97 T CA 1.519 63.616 62.100 -0.006 0.000 1.139 97 T CB -0.999 67.840 68.868 -0.049 0.000 0.867 97 T HN 0.130 nan 8.240 nan 0.000 0.454 98 D N 1.432 121.834 120.400 0.004 0.000 2.133 98 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 98 D C 2.336 178.666 176.300 0.050 0.000 0.997 98 D CA 1.368 55.378 54.000 0.016 0.000 0.840 98 D CB -0.466 40.326 40.800 -0.014 0.000 0.947 98 D HN 0.418 nan 8.370 nan 0.000 0.452 99 A N -0.018 122.821 122.820 0.031 0.000 1.902 99 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 99 A C 2.207 179.847 177.584 0.093 0.000 1.181 99 A CA 1.319 53.386 52.037 0.049 0.000 0.623 99 A CB -1.008 17.979 19.000 -0.021 0.000 0.818 99 A HN 0.339 nan 8.150 nan 0.000 0.443 100 Y N 0.644 120.927 120.300 -0.029 0.000 2.114 100 Y HA -0.178 4.371 4.550 -0.000 0.000 0.284 100 Y C 1.979 177.866 175.900 -0.023 0.000 1.143 100 Y CA 1.942 60.019 58.100 -0.038 0.000 1.135 100 Y CB -0.402 38.013 38.460 -0.075 0.000 0.980 100 Y HN 0.211 nan 8.280 nan 0.000 0.499 101 L N -1.072 120.115 121.223 -0.059 0.000 2.042 101 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 101 L C 2.366 179.191 176.870 -0.076 0.000 1.076 101 L CA 1.825 56.592 54.840 -0.121 0.000 0.749 101 L CB -1.060 40.985 42.059 -0.024 0.000 0.893 101 L HN 0.327 nan 8.230 nan 0.000 0.432 102 Y N 1.355 121.604 120.300 -0.086 0.000 2.081 102 Y HA -0.391 4.159 4.550 -0.000 0.000 0.280 102 Y C 3.011 178.876 175.900 -0.059 0.000 1.163 102 Y CA 1.893 59.967 58.100 -0.043 0.000 1.135 102 Y CB -0.536 37.923 38.460 -0.002 0.000 0.970 102 Y HN 0.308 nan 8.280 nan 0.000 0.498 103 S N -0.710 114.876 115.700 -0.189 0.000 2.382 103 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 103 S C 1.777 176.198 174.600 -0.299 0.000 1.027 103 S CA 1.419 59.461 58.200 -0.263 0.000 0.991 103 S CB -0.401 62.694 63.200 -0.175 0.000 0.823 103 S HN 0.549 nan 8.310 nan 0.000 0.469 104 Q N 0.777 120.362 119.800 -0.360 0.000 2.165 104 Q HA 0.339 4.679 4.340 -0.000 0.000 0.197 104 Q C 2.303 178.209 176.000 -0.157 0.000 0.952 104 Q CA 0.982 56.619 55.803 -0.278 0.000 0.848 104 Q CB -0.367 28.140 28.738 -0.385 0.000 0.931 104 Q HN 0.643 nan 8.270 nan 0.000 0.470 105 I N 0.714 121.198 120.570 -0.143 0.000 2.385 105 I HA -0.132 4.037 4.170 -0.000 0.000 0.244 105 I C 1.712 177.766 176.117 -0.106 0.000 1.089 105 I CA 0.688 61.946 61.300 -0.070 0.000 1.410 105 I CB -0.065 37.931 38.000 -0.006 0.000 1.117 105 I HN 0.134 nan 8.210 nan 0.000 0.429 106 N N 0.674 119.252 118.700 -0.202 0.000 2.349 106 N HA 0.014 4.753 4.740 -0.000 0.000 0.180 106 N C 1.485 176.822 175.510 -0.288 0.000 1.024 106 N CA 1.198 54.112 53.050 -0.227 0.000 0.869 106 N CB -0.087 38.271 38.487 -0.215 0.000 1.022 106 N HN 0.366 nan 8.380 nan 0.000 0.433 107 G N 1.280 109.798 108.800 -0.469 0.000 2.249 107 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.273 107 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.273 107 G C 0.528 175.333 174.900 -0.157 0.000 1.036 107 G CA 0.474 45.406 45.100 -0.280 0.000 0.824 107 G HN 0.619 nan 8.290 nan 0.000 0.504 108 G N -0.190 108.471 108.800 -0.232 0.000 2.611 108 G HA2 0.441 4.401 3.960 -0.000 0.000 0.273 108 G HA3 0.441 4.401 3.960 -0.000 0.000 0.273 108 G C 0.824 175.826 174.900 0.171 0.000 1.305 108 G CA 0.289 45.420 45.100 0.051 0.000 1.010 108 G HN 0.890 nan 8.290 nan 0.000 0.509 109 N N -1.211 117.503 118.700 0.023 0.000 2.214 109 N HA 0.433 5.173 4.740 -0.000 0.000 0.214 109 N C -0.043 174.987 175.510 -0.800 0.000 1.132 109 N CA 0.245 53.184 53.050 -0.184 0.000 0.856 109 N CB 0.730 39.178 38.487 -0.066 0.000 1.020 109 N HN 0.660 nan 8.380 nan 0.000 0.509 110 A N -0.250 122.152 122.820 -0.697 0.000 2.606 110 A HA 0.730 5.050 4.320 -0.000 0.000 0.293 110 A C -2.129 175.233 177.584 -0.371 0.000 1.082 110 A CA -0.741 50.844 52.037 -0.753 0.000 0.685 110 A CB 1.305 20.103 19.000 -0.338 0.000 1.284 110 A HN 0.188 nan 8.150 nan 0.000 0.408 111 L N 0.633 121.738 121.223 -0.198 0.000 2.464 111 L HA 0.782 5.122 4.340 -0.000 0.000 0.266 111 L C -0.328 176.526 176.870 -0.027 0.000 0.965 111 L CA 0.080 54.844 54.840 -0.127 0.000 0.833 111 L CB 2.167 44.260 42.059 0.058 0.000 1.296 111 L HN 0.794 nan 8.230 nan 0.000 0.405 112 S N 4.664 120.300 115.700 -0.106 0.000 2.509 112 S HA 0.849 5.319 4.470 -0.000 0.000 0.297 112 S C -0.685 173.819 174.600 -0.159 0.000 1.118 112 S CA -0.502 57.647 58.200 -0.084 0.000 1.074 112 S CB 0.638 63.780 63.200 -0.097 0.000 1.038 112 S HN 0.515 nan 8.310 nan 0.000 0.498 113 I N 4.793 125.191 120.570 -0.288 0.000 2.647 113 I HA 0.428 4.598 4.170 -0.000 0.000 0.295 113 I C -2.387 173.266 176.117 -0.772 0.000 1.078 113 I CA -2.751 58.279 61.300 -0.450 0.000 1.048 113 I CB 2.731 40.519 38.000 -0.352 0.000 1.239 113 I HN 0.465 nan 8.210 nan 0.000 0.421 114 P HA 0.069 nan 4.420 nan 0.000 0.271 114 P C -0.840 176.257 177.300 -0.339 0.000 1.220 114 P CA 0.160 63.050 63.100 -0.350 0.000 0.768 114 P CB 0.322 31.948 31.700 -0.125 0.000 0.848 115 Y N 1.698 121.962 120.300 -0.060 0.000 2.481 115 Y HA 0.395 4.945 4.550 -0.000 0.000 0.247 115 Y C 1.822 177.463 175.900 -0.431 0.000 1.151 115 Y CA 0.094 57.991 58.100 -0.339 0.000 1.238 115 Y CB -0.075 38.164 38.460 -0.368 0.000 1.179 115 Y HN 0.417 nan 8.280 nan 0.000 0.524 116 A N -0.983 121.844 122.820 0.011 0.000 1.935 116 A HA 0.158 4.478 4.320 -0.000 0.000 0.202 116 A C 0.813 178.484 177.584 0.145 0.000 1.772 116 A CA -0.163 51.914 52.037 0.068 0.000 1.013 116 A CB 0.205 19.225 19.000 0.034 0.000 1.077 116 A HN -0.088 nan 8.150 nan 0.000 0.565 117 K N 1.187 121.639 120.400 0.088 0.000 2.412 117 K HA 0.284 4.604 4.320 -0.000 0.000 0.284 117 K C 0.942 177.608 176.600 0.109 0.000 1.046 117 K CA 0.997 57.330 56.287 0.076 0.000 0.999 117 K CB -0.017 32.499 32.500 0.028 0.000 0.941 117 K HN 1.158 nan 8.250 nan 0.000 0.474 118 G N 4.255 113.119 108.800 0.106 0.000 2.184 118 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 118 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 118 G C -0.026 174.951 174.900 0.129 0.000 0.975 118 G CA 0.188 45.342 45.100 0.090 0.000 0.642 118 G HN 0.612 nan 8.290 nan 0.000 0.536 119 F N 2.277 122.253 119.950 0.045 0.000 2.384 119 F HA 0.577 5.104 4.527 -0.000 0.000 0.359 119 F C 1.012 176.860 175.800 0.080 0.000 1.143 119 F CA 0.442 58.481 58.000 0.065 0.000 1.216 119 F CB 0.176 39.233 39.000 0.094 0.000 1.512 119 F HN 0.227 nan 8.300 nan 0.000 0.573 120 G N 2.973 111.773 108.800 -0.000 0.000 3.302 120 G HA2 0.061 4.021 3.960 -0.000 0.000 0.170 120 G HA3 0.061 4.021 3.960 -0.000 0.000 0.170 120 G C -1.532 173.411 174.900 0.072 0.000 1.119 120 G CA -0.679 44.478 45.100 0.095 0.000 0.826 120 G HN 0.388 nan 8.290 nan 0.000 0.646 121 W N 1.342 122.606 121.300 -0.059 0.000 2.264 121 W HA 0.429 5.089 4.660 -0.000 0.000 0.331 121 W C 1.289 177.745 176.519 -0.105 0.000 1.364 121 W CA 1.101 58.410 57.345 -0.061 0.000 1.253 121 W CB 0.160 29.601 29.460 -0.032 0.000 1.215 121 W HN 1.488 nan 8.180 nan 0.000 0.561 122 G N 3.453 112.002 108.800 -0.417 0.000 2.148 122 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 122 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 122 G C 1.023 175.712 174.900 -0.352 0.000 0.981 122 G CA 0.451 45.264 45.100 -0.478 0.000 0.670 122 G HN 1.309 nan 8.290 nan 0.000 0.528 123 A N 0.549 123.125 122.820 -0.408 0.000 2.024 123 A HA 0.033 4.352 4.320 -0.000 0.000 0.220 123 A C 2.208 179.503 177.584 -0.483 0.000 1.164 123 A CA 2.232 53.877 52.037 -0.652 0.000 0.643 123 A CB -0.249 17.840 19.000 -1.518 0.000 0.806 123 A HN 0.962 nan 8.150 nan 0.000 0.451 124 E N 0.817 120.832 120.200 -0.309 0.000 2.208 124 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 124 E C 1.803 178.332 176.600 -0.120 0.000 0.988 124 E CA 1.008 57.326 56.400 -0.136 0.000 0.828 124 E CB -0.657 29.005 29.700 -0.063 0.000 0.763 124 E HN 0.622 nan 8.360 nan 0.000 0.478 125 L N 1.054 122.175 121.223 -0.170 0.000 2.017 125 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 125 L C 2.691 179.477 176.870 -0.140 0.000 1.073 125 L CA 1.894 56.645 54.840 -0.149 0.000 0.745 125 L CB -0.882 41.065 42.059 -0.186 0.000 0.894 125 L HN 0.117 nan 8.230 nan 0.000 0.432 126 T N 0.342 114.790 114.554 -0.175 0.000 2.708 126 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 126 T C 2.017 176.611 174.700 -0.177 0.000 1.037 126 T CA 1.163 63.163 62.100 -0.166 0.000 1.146 126 T CB -0.267 68.494 68.868 -0.179 0.000 0.865 126 T HN 0.163 nan 8.240 nan 0.000 0.435 127 L N 0.471 121.588 121.223 -0.176 0.000 2.012 127 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 127 L C 2.723 179.460 176.870 -0.221 0.000 1.073 127 L CA 1.648 56.342 54.840 -0.243 0.000 0.748 127 L CB -0.454 41.589 42.059 -0.028 0.000 0.891 127 L HN 0.273 nan 8.230 nan 0.000 0.431 128 K N -0.534 119.849 120.400 -0.028 0.000 2.063 128 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 128 K C 0.925 177.540 176.600 0.025 0.000 1.048 128 K CA 0.770 57.100 56.287 0.071 0.000 0.928 128 K CB -0.228 32.293 32.500 0.036 0.000 0.713 128 K HN 0.001 nan 8.250 nan 0.000 0.442 132 E N 1.006 121.338 120.200 0.219 0.000 2.058 132 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 132 E C 2.046 178.716 176.600 0.115 0.000 0.997 132 E CA 1.685 58.176 56.400 0.153 0.000 0.801 132 E CB 0.169 29.915 29.700 0.076 0.000 0.746 132 E HN 0.044 nan 8.360 nan 0.000 0.450 133 R N 0.325 120.864 120.500 0.066 0.000 2.115 133 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 133 R C 2.441 178.807 176.300 0.110 0.000 1.111 133 R CA 0.548 56.702 56.100 0.089 0.000 0.976 133 R CB -1.021 29.311 30.300 0.053 0.000 0.870 133 R HN 0.279 nan 8.270 nan 0.000 0.445 134 L N 0.004 121.204 121.223 -0.039 0.000 2.042 134 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 134 L C 1.291 177.977 176.870 -0.306 0.000 1.076 134 L CA 1.806 56.493 54.840 -0.255 0.000 0.749 134 L CB -0.272 41.462 42.059 -0.542 0.000 0.893 134 L HN -0.019 nan 8.230 nan 0.000 0.432 135 F N -1.125 118.881 119.950 0.092 0.000 2.695 135 F HA 0.402 4.929 4.527 -0.000 0.000 0.303 135 F C 2.080 177.924 175.800 0.074 0.000 1.091 135 F CA 0.137 58.183 58.000 0.078 0.000 1.300 135 F CB -1.116 37.939 39.000 0.091 0.000 1.071 135 F HN 0.084 nan 8.300 nan 0.000 0.578 136 A N -0.194 122.761 122.820 0.225 0.000 1.908 136 A HA -0.112 4.207 4.320 -0.000 0.000 0.218 136 A C 0.869 178.555 177.584 0.169 0.000 1.181 136 A CA 1.335 53.476 52.037 0.174 0.000 0.627 136 A CB -0.341 18.758 19.000 0.164 0.000 0.818 136 A HN 0.359 nan 8.150 nan 0.000 0.445 137 E N -1.208 119.109 120.200 0.195 0.000 2.343 137 E HA 0.388 4.738 4.350 -0.000 0.000 0.270 137 E C -0.548 176.120 176.600 0.113 0.000 0.895 137 E CA -0.733 55.762 56.400 0.157 0.000 0.767 137 E CB 1.690 31.516 29.700 0.210 0.000 1.248 137 E HN 0.469 nan 8.360 nan 0.000 0.440 141 G N 0.419 109.196 108.800 -0.038 0.000 2.625 141 G HA2 0.474 4.434 3.960 -0.000 0.000 0.214 141 G HA3 0.474 4.434 3.960 -0.000 0.000 0.214 141 G C 1.099 176.000 174.900 0.002 0.000 1.132 141 G CA 0.953 46.048 45.100 -0.007 0.000 0.782 141 G HN 1.687 nan 8.290 nan 0.000 0.538 142 G N -1.396 107.396 108.800 -0.014 0.000 2.879 142 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.686 142 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.686 142 G C -0.967 173.985 174.900 0.086 0.000 1.115 142 G CA -0.225 44.883 45.100 0.013 0.000 0.770 142 G HN 0.911 nan 8.290 nan 0.000 0.601 143 Y N 4.884 125.168 120.300 -0.026 0.000 2.346 143 Y HA 0.660 5.210 4.550 -0.000 0.000 0.332 143 Y C -2.116 173.797 175.900 0.022 0.000 0.985 143 Y CA -1.900 56.213 58.100 0.022 0.000 1.112 143 Y CB 2.465 40.955 38.460 0.051 0.000 1.170 143 Y HN 0.629 nan 8.280 nan 0.000 0.447 144 P HA 0.147 nan 4.420 nan 0.000 0.275 144 P C 0.216 177.410 177.300 -0.176 0.000 1.266 144 P CA -0.199 62.527 63.100 -0.624 0.000 0.793 144 P CB 1.095 32.461 31.700 -0.556 0.000 1.074 145 R N 0.638 121.097 120.500 -0.069 0.000 2.139 145 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 145 R C 1.774 178.053 176.300 -0.034 0.000 1.145 145 R CA 1.643 57.736 56.100 -0.013 0.000 0.976 145 R CB -1.000 29.310 30.300 0.017 0.000 0.866 145 R HN 0.537 nan 8.270 nan 0.000 0.449 146 E N -0.005 120.158 120.200 -0.062 0.000 2.204 146 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 146 E C 1.254 177.824 176.600 -0.050 0.000 0.989 146 E CA 0.882 57.251 56.400 -0.052 0.000 0.824 146 E CB -0.085 29.578 29.700 -0.061 0.000 0.756 146 E HN 0.211 nan 8.360 nan 0.000 0.477 147 R N 0.119 120.579 120.500 -0.066 0.000 2.480 147 R HA 0.143 4.483 4.340 -0.000 0.000 0.277 147 R C 1.603 177.885 176.300 -0.029 0.000 1.008 147 R CA -0.104 55.967 56.100 -0.048 0.000 1.090 147 R CB 0.216 30.480 30.300 -0.059 0.000 1.234 147 R HN 0.034 nan 8.270 nan 0.000 0.549 148 V N 0.944 120.844 119.914 -0.023 0.000 2.332 148 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 148 V C 1.868 177.956 176.094 -0.011 0.000 1.055 148 V CA 1.715 64.007 62.300 -0.013 0.000 1.038 148 V CB -0.101 31.718 31.823 -0.006 0.000 0.651 148 V HN 0.276 nan 8.190 nan 0.000 0.450 149 I N 1.300 121.864 120.570 -0.011 0.000 2.113 149 I HA -0.093 4.077 4.170 -0.000 0.000 0.238 149 I C 0.324 176.436 176.117 -0.008 0.000 1.070 149 I CA 2.108 63.404 61.300 -0.008 0.000 1.332 149 I CB -3.107 34.888 38.000 -0.007 0.000 1.044 149 I HN 0.374 nan 8.210 nan 0.000 0.402 150 P HA -0.126 nan 4.420 nan 0.000 0.219 150 P C 1.466 178.763 177.300 -0.005 0.000 1.150 150 P CA 1.413 64.509 63.100 -0.006 0.000 0.814 150 P CB -0.039 31.657 31.700 -0.007 0.000 0.787 151 E N 0.107 120.303 120.200 -0.007 0.000 2.072 151 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 151 E C 2.381 178.974 176.600 -0.011 0.000 0.985 151 E CA 0.943 57.339 56.400 -0.007 0.000 0.801 151 E CB -0.302 29.393 29.700 -0.008 0.000 0.750 151 E HN 0.374 nan 8.360 nan 0.000 0.452 152 Q N 0.323 120.115 119.800 -0.012 0.000 2.084 152 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 152 Q C 2.274 178.271 176.000 -0.006 0.000 0.978 152 Q CA 1.116 56.912 55.803 -0.011 0.000 0.844 152 Q CB -0.131 28.601 28.738 -0.009 0.000 0.898 152 Q HN 0.117 nan 8.270 nan 0.000 0.426 153 R N 0.975 121.472 120.500 -0.004 0.000 2.083 153 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 153 R C 1.587 177.888 176.300 0.002 0.000 1.137 153 R CA 2.011 58.111 56.100 -0.001 0.000 0.951 153 R CB -0.104 30.196 30.300 -0.001 0.000 0.851 153 R HN 0.286 nan 8.270 nan 0.000 0.434 154 N N -0.320 118.380 118.700 0.002 0.000 2.188 154 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 154 N C 1.723 177.237 175.510 0.007 0.000 1.018 154 N CA 0.999 54.052 53.050 0.005 0.000 0.858 154 N CB -0.111 38.380 38.487 0.006 0.000 0.989 154 N HN 0.330 nan 8.380 nan 0.000 0.426 155 A N 1.493 124.314 122.820 0.001 0.000 1.902 155 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 155 A C 2.099 179.687 177.584 0.006 0.000 1.181 155 A CA 1.182 53.218 52.037 -0.001 0.000 0.623 155 A CB -0.525 18.465 19.000 -0.017 0.000 0.818 155 A HN 0.212 nan 8.150 nan 0.000 0.443 156 R N -0.310 120.192 120.500 0.005 0.000 2.073 156 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 156 R C 1.876 178.183 176.300 0.013 0.000 1.134 156 R CA 1.820 57.925 56.100 0.008 0.000 0.952 156 R CB -0.320 29.984 30.300 0.005 0.000 0.850 156 R HN 0.467 nan 8.270 nan 0.000 0.433 157 I N 1.357 121.933 120.570 0.012 0.000 2.286 157 I HA -0.249 3.920 4.170 -0.000 0.000 0.248 157 I C 2.431 178.560 176.117 0.019 0.000 1.115 157 I CA 0.749 62.057 61.300 0.013 0.000 1.392 157 I CB -1.174 36.832 38.000 0.010 0.000 1.065 157 I HN 0.291 nan 8.210 nan 0.000 0.418 158 L N 1.873 123.110 121.223 0.023 0.000 2.012 158 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 158 L C 2.142 179.039 176.870 0.045 0.000 1.073 158 L CA 1.979 56.840 54.840 0.034 0.000 0.748 158 L CB -1.002 41.079 42.059 0.038 0.000 0.891 158 L HN 0.180 nan 8.230 nan 0.000 0.431 159 N N 0.108 118.831 118.700 0.039 0.000 2.104 159 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 159 N C 1.789 177.325 175.510 0.043 0.000 1.024 159 N CA 1.734 54.809 53.050 0.043 0.000 0.853 159 N CB -0.266 38.239 38.487 0.030 0.000 1.008 159 N HN 0.558 nan 8.380 nan 0.000 0.424 160 E N 0.140 120.359 120.200 0.031 0.000 2.077 160 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 160 E C 1.944 178.561 176.600 0.028 0.000 0.989 160 E CA 0.810 57.226 56.400 0.026 0.000 0.800 160 E CB 0.045 29.755 29.700 0.017 0.000 0.746 160 E HN 0.056 nan 8.360 nan 0.000 0.452 161 V N 1.391 121.321 119.914 0.027 0.000 2.343 161 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 161 V C 2.044 178.158 176.094 0.033 0.000 1.051 161 V CA 1.719 64.031 62.300 0.019 0.000 1.036 161 V CB -0.348 31.482 31.823 0.012 0.000 0.654 161 V HN 0.189 nan 8.190 nan 0.000 0.451 162 K N -0.467 119.981 120.400 0.082 0.000 2.147 162 K HA -0.184 4.135 4.320 -0.000 0.000 0.205 162 K C 2.270 178.986 176.600 0.193 0.000 1.049 162 K CA 1.054 57.460 56.287 0.198 0.000 0.936 162 K CB -0.179 32.472 32.500 0.252 0.000 0.722 162 K HN 0.452 nan 8.250 nan 0.000 0.446 163 Q N 0.308 120.169 119.800 0.102 0.000 2.181 163 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 163 Q C 2.051 178.083 176.000 0.054 0.000 0.980 163 Q CA 1.321 57.168 55.803 0.073 0.000 0.862 163 Q CB -0.048 28.716 28.738 0.044 0.000 0.905 163 Q HN 0.447 nan 8.270 nan 0.000 0.429 164 I N 0.030 120.618 120.570 0.029 0.000 2.628 164 I HA -0.144 4.026 4.170 -0.000 0.000 0.255 164 I C 2.346 178.443 176.117 -0.033 0.000 1.119 164 I CA 1.364 62.663 61.300 -0.001 0.000 1.448 164 I CB -0.156 37.838 38.000 -0.010 0.000 1.133 164 I HN 0.177 nan 8.210 nan 0.000 0.438 165 T N -2.342 112.165 114.554 -0.078 0.000 3.043 165 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 165 T C 0.848 175.362 174.700 -0.310 0.000 1.094 165 T CA 0.561 62.539 62.100 -0.203 0.000 1.127 165 T CB -0.270 68.430 68.868 -0.279 0.000 0.905 165 T HN 0.145 nan 8.240 nan 0.000 0.490 166 H N 1.569 120.625 119.070 -0.023 0.000 2.463 166 H HA 0.413 4.968 4.556 -0.000 0.000 0.332 166 H C 0.049 175.360 175.328 -0.028 0.000 1.127 166 H CA -0.969 55.059 56.048 -0.034 0.000 1.238 166 H CB 0.907 30.659 29.762 -0.016 0.000 1.478 166 H HN 0.186 nan 8.280 nan 0.000 0.499 167 N N 1.605 120.353 118.700 0.079 0.000 2.381 167 N HA -0.070 4.670 4.740 -0.000 0.000 0.241 167 N C -0.278 175.267 175.510 0.059 0.000 1.279 167 N CA 0.140 53.214 53.050 0.040 0.000 0.896 167 N CB 0.788 39.278 38.487 0.005 0.000 1.118 167 N HN 0.654 nan 8.380 nan 0.000 0.438 168 D N -0.081 120.340 120.400 0.035 0.000 2.358 168 D HA 0.187 4.827 4.640 -0.000 0.000 0.244 168 D C 0.627 176.947 176.300 0.034 0.000 1.163 168 D CA -0.612 53.408 54.000 0.034 0.000 0.945 168 D CB 0.653 41.464 40.800 0.018 0.000 1.152 168 D HN 0.197 nan 8.370 nan 0.000 0.451 172 I N 2.113 122.678 120.570 -0.009 0.000 2.163 172 I HA -0.137 4.033 4.170 -0.000 0.000 0.243 172 I C 2.168 178.310 176.117 0.040 0.000 1.085 172 I CA 1.591 62.906 61.300 0.026 0.000 1.347 172 I CB -0.283 37.768 38.000 0.085 0.000 1.044 172 I HN 0.221 nan 8.210 nan 0.000 0.408 173 L N 0.204 121.435 121.223 0.013 0.000 2.141 173 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 173 L C 2.436 179.327 176.870 0.035 0.000 1.094 173 L CA 1.405 56.270 54.840 0.042 0.000 0.763 173 L CB -0.507 41.545 42.059 -0.011 0.000 0.908 173 L HN 0.193 nan 8.230 nan 0.000 0.437 174 K N -0.127 120.206 120.400 -0.112 0.000 2.167 174 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 174 K C 2.013 178.638 176.600 0.042 0.000 1.052 174 K CA 0.959 57.222 56.287 -0.040 0.000 0.956 174 K CB 0.133 32.556 32.500 -0.128 0.000 0.735 174 K HN 0.255 nan 8.250 nan 0.000 0.451 175 I N 0.722 121.302 120.570 0.017 0.000 2.429 175 I HA -0.052 4.118 4.170 -0.000 0.000 0.247 175 I C 1.269 177.401 176.117 0.024 0.000 1.099 175 I CA -0.107 61.203 61.300 0.015 0.000 1.422 175 I CB 0.254 38.249 38.000 -0.009 0.000 1.112 175 I HN 0.083 nan 8.210 nan 0.000 0.430 176 I N 1.713 122.304 120.570 0.036 0.000 3.058 176 I HA -0.205 3.965 4.170 -0.000 0.000 0.299 176 I C 0.671 176.821 176.117 0.056 0.000 1.238 176 I CA 0.418 61.738 61.300 0.034 0.000 1.423 176 I CB 0.212 38.270 38.000 0.096 0.000 1.330 176 I HN 0.160 nan 8.210 nan 0.000 0.589 177 D N 5.906 126.317 120.400 0.018 0.000 2.531 177 D HA -0.091 4.549 4.640 -0.000 0.000 0.239 177 D C 0.763 177.141 176.300 0.131 0.000 1.144 177 D CA 0.122 54.155 54.000 0.055 0.000 0.869 177 D CB 1.108 41.921 40.800 0.022 0.000 1.160 177 D HN 0.486 nan 8.370 nan 0.000 0.484 178 Q N 2.709 122.567 119.800 0.097 0.000 2.119 178 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 178 Q C 1.222 177.268 176.000 0.077 0.000 0.972 178 Q CA 1.027 56.884 55.803 0.090 0.000 0.847 178 Q CB 0.042 28.817 28.738 0.062 0.000 0.903 178 Q HN 0.584 nan 8.270 nan 0.000 0.433 179 D N -0.023 120.422 120.400 0.076 0.000 2.117 179 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 179 D C 1.715 178.058 176.300 0.071 0.000 0.987 179 D CA 0.623 54.656 54.000 0.055 0.000 0.829 179 D CB -0.359 40.471 40.800 0.050 0.000 0.961 179 D HN 0.150 nan 8.370 nan 0.000 0.460 180 F N 1.291 121.227 119.950 -0.024 0.000 2.065 180 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 180 F C 2.194 177.966 175.800 -0.048 0.000 1.112 180 F CA 1.153 59.133 58.000 -0.032 0.000 1.212 180 F CB -0.309 38.681 39.000 -0.017 0.000 0.975 180 F HN -0.063 nan 8.300 nan 0.000 0.476 181 L N 0.705 122.015 121.223 0.146 0.000 2.027 181 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 181 L C 2.252 179.059 176.870 -0.105 0.000 1.074 181 L CA 1.900 56.751 54.840 0.018 0.000 0.745 181 L CB -0.973 41.151 42.059 0.108 0.000 0.898 181 L HN 0.046 nan 8.230 nan 0.000 0.433 182 K N -0.338 120.025 120.400 -0.062 0.000 2.063 182 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 182 K C 1.750 178.267 176.600 -0.139 0.000 1.048 182 K CA 1.770 58.006 56.287 -0.085 0.000 0.928 182 K CB -0.285 32.188 32.500 -0.046 0.000 0.713 182 K HN 0.410 nan 8.250 nan 0.000 0.442 183 D N -0.249 120.055 120.400 -0.159 0.000 2.178 183 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 183 D C 1.752 177.890 176.300 -0.271 0.000 0.980 183 D CA 1.188 55.072 54.000 -0.193 0.000 0.842 183 D CB -0.343 40.340 40.800 -0.196 0.000 0.948 183 D HN 0.161 nan 8.370 nan 0.000 0.472 184 T N 1.016 115.351 114.554 -0.365 0.000 2.821 184 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 184 T C 1.920 176.306 174.700 -0.524 0.000 1.046 184 T CA 0.780 62.617 62.100 -0.439 0.000 1.139 184 T CB -0.071 68.510 68.868 -0.478 0.000 0.871 184 T HN 0.392 nan 8.240 nan 0.000 0.454 185 I N 0.016 120.262 120.570 -0.541 0.000 3.976 185 I HA 0.319 4.489 4.170 -0.000 0.000 0.337 185 I C 1.902 177.839 176.117 -0.300 0.000 1.359 185 I CA -0.085 60.736 61.300 -0.799 0.000 1.098 185 I CB -0.049 37.493 38.000 -0.763 0.000 1.027 185 I HN 0.053 nan 8.210 nan 0.000 0.394 186 S N 0.722 116.307 115.700 -0.190 0.000 2.489 186 S HA 0.159 4.629 4.470 -0.000 0.000 0.228 186 S C 1.389 175.971 174.600 -0.031 0.000 0.995 186 S CA 0.214 58.371 58.200 -0.072 0.000 0.934 186 S CB -0.820 62.331 63.200 -0.081 0.000 0.771 186 S HN 0.524 nan 8.310 nan 0.000 0.522 187 G N 2.178 110.959 108.800 -0.031 0.000 2.432 187 G HA2 0.266 4.226 3.960 -0.000 0.000 0.239 187 G HA3 0.266 4.226 3.960 -0.000 0.000 0.239 187 G C 0.649 175.550 174.900 0.003 0.000 1.291 187 G CA -0.223 44.877 45.100 0.001 0.000 0.863 187 G HN 0.595 nan 8.290 nan 0.000 0.560 188 K N 1.172 121.486 120.400 -0.143 0.000 2.097 188 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 188 K C 1.488 177.862 176.600 -0.376 0.000 1.049 188 K CA 1.549 57.667 56.287 -0.282 0.000 0.933 188 K CB -0.283 31.941 32.500 -0.460 0.000 0.717 188 K HN 0.499 nan 8.250 nan 0.000 0.442 189 Y N 0.227 120.406 120.300 -0.203 0.000 2.184 189 Y HA -0.048 4.502 4.550 -0.000 0.000 0.290 189 Y C 2.211 177.766 175.900 -0.574 0.000 1.129 189 Y CA 0.690 58.435 58.100 -0.592 0.000 1.144 189 Y CB -0.781 37.332 38.460 -0.578 0.000 0.995 189 Y HN 0.059 nan 8.280 nan 0.000 0.513 190 F N 1.029 120.936 119.950 -0.072 0.000 2.065 190 F HA -0.328 4.199 4.527 -0.000 0.000 0.298 190 F C 2.382 178.278 175.800 0.160 0.000 1.112 190 F CA 1.859 59.962 58.000 0.172 0.000 1.212 190 F CB -0.320 38.779 39.000 0.164 0.000 0.975 190 F HN -0.016 nan 8.300 nan 0.000 0.476 191 Q N 0.395 120.416 119.800 0.370 0.000 2.152 191 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 191 Q C 2.211 178.384 176.000 0.288 0.000 0.985 191 Q CA 2.099 58.147 55.803 0.407 0.000 0.863 191 Q CB -0.643 28.259 28.738 0.274 0.000 0.904 191 Q HN 0.691 nan 8.270 nan 0.000 0.422 192 E N -0.622 119.612 120.200 0.058 0.000 2.028 192 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 192 E C 1.620 178.333 176.600 0.187 0.000 0.984 192 E CA 0.809 57.249 56.400 0.066 0.000 0.800 192 E CB 0.004 29.671 29.700 -0.054 0.000 0.758 192 E HN 0.280 nan 8.360 nan 0.000 0.448 193 Y N -0.430 119.892 120.300 0.037 0.000 2.243 193 Y HA -0.071 4.479 4.550 -0.000 0.000 0.293 193 Y C 2.121 177.973 175.900 -0.078 0.000 1.124 193 Y CA 0.578 58.653 58.100 -0.041 0.000 1.159 193 Y CB -1.201 37.075 38.460 -0.306 0.000 1.008 193 Y HN 0.189 nan 8.280 nan 0.000 0.527 194 F N 0.193 120.026 119.950 -0.195 0.000 2.069 194 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 194 F C 1.887 177.437 175.800 -0.416 0.000 1.113 194 F CA 1.417 59.089 58.000 -0.547 0.000 1.214 194 F CB -0.900 37.216 39.000 -1.474 0.000 0.978 194 F HN -0.069 nan 8.300 nan 0.000 0.474 195 F N 0.702 120.471 119.950 -0.301 0.000 2.234 195 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 195 F C 2.423 178.074 175.800 -0.247 0.000 1.087 195 F CA 1.420 59.218 58.000 -0.337 0.000 1.340 195 F CB -1.029 37.933 39.000 -0.064 0.000 1.031 195 F HN 0.043 nan 8.300 nan 0.000 0.500 196 E N 0.290 120.501 120.200 0.018 0.000 2.150 196 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 196 E C 1.542 178.096 176.600 -0.075 0.000 0.985 196 E CA 1.304 57.711 56.400 0.011 0.000 0.814 196 E CB -0.214 29.538 29.700 0.088 0.000 0.752 196 E HN 0.294 nan 8.360 nan 0.000 0.466 197 N N -1.083 117.504 118.700 -0.189 0.000 2.273 197 N HA 0.009 4.749 4.740 -0.000 0.000 0.192 197 N C -0.230 175.104 175.510 -0.292 0.000 1.132 197 N CA 0.075 52.997 53.050 -0.213 0.000 0.887 197 N CB 0.169 38.504 38.487 -0.253 0.000 1.048 197 N HN 0.125 nan 8.380 nan 0.000 0.490 198 C N 2.295 121.285 119.300 -0.516 0.000 2.590 198 C HA 0.042 4.502 4.460 -0.000 0.000 0.411 198 C C 1.550 176.385 174.990 -0.257 0.000 1.420 198 C CA 0.284 58.974 59.018 -0.547 0.000 1.643 198 C CB -0.538 26.549 27.740 -1.088 0.000 2.528 198 C HN 0.401 nan 8.230 nan 0.000 0.606 199 Q N 1.856 121.566 119.800 -0.151 0.000 2.282 199 Q HA 0.163 4.503 4.340 -0.000 0.000 0.206 199 Q C -0.243 175.732 176.000 -0.042 0.000 0.878 199 Q CA 0.131 55.886 55.803 -0.079 0.000 0.944 199 Q CB 0.323 29.027 28.738 -0.056 0.000 1.100 199 Q HN 0.731 nan 8.270 nan 0.000 0.509 200 D N 0.562 120.942 120.400 -0.033 0.000 2.472 200 D HA 0.054 4.694 4.640 -0.000 0.000 0.234 200 D C -0.312 176.011 176.300 0.039 0.000 1.088 200 D CA -0.174 53.836 54.000 0.015 0.000 0.882 200 D CB 1.140 41.967 40.800 0.044 0.000 1.037 200 D HN -0.041 nan 8.370 nan 0.000 0.520 201 D N 1.996 122.417 120.400 0.035 0.000 2.158 201 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 201 D C 1.537 177.893 176.300 0.094 0.000 0.995 201 D CA 0.938 54.971 54.000 0.056 0.000 0.846 201 D CB 0.252 41.077 40.800 0.041 0.000 0.941 201 D HN 0.600 nan 8.370 nan 0.000 0.456 202 E N 0.163 120.417 120.200 0.089 0.000 2.077 202 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 202 E C 1.962 178.661 176.600 0.165 0.000 0.989 202 E CA 0.751 57.215 56.400 0.107 0.000 0.800 202 E CB 0.205 29.948 29.700 0.071 0.000 0.746 202 E HN 0.078 nan 8.360 nan 0.000 0.452 203 V N 1.089 121.108 119.914 0.176 0.000 2.379 203 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 203 V C 2.445 178.764 176.094 0.376 0.000 1.044 203 V CA 1.561 64.014 62.300 0.254 0.000 1.036 203 V CB -0.693 31.273 31.823 0.238 0.000 0.664 203 V HN 0.375 nan 8.190 nan 0.000 0.453 204 A N 0.361 123.390 122.820 0.348 0.000 1.892 204 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 204 A C 2.433 180.287 177.584 0.450 0.000 1.188 204 A CA 2.459 54.772 52.037 0.460 0.000 0.631 204 A CB -0.898 18.258 19.000 0.259 0.000 0.822 204 A HN 0.585 nan 8.150 nan 0.000 0.447 205 A N -1.896 121.096 122.820 0.286 0.000 1.902 205 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 205 A C 2.165 179.887 177.584 0.229 0.000 1.181 205 A CA 1.697 53.861 52.037 0.211 0.000 0.623 205 A CB -0.775 18.318 19.000 0.156 0.000 0.818 205 A HN 0.738 nan 8.150 nan 0.000 0.443 206 Y N 0.332 120.729 120.300 0.162 0.000 2.242 206 Y HA -0.061 4.489 4.550 -0.000 0.000 0.291 206 Y C 1.849 177.849 175.900 0.166 0.000 1.137 206 Y CA 1.724 59.906 58.100 0.136 0.000 1.181 206 Y CB -0.104 38.424 38.460 0.113 0.000 0.989 206 Y HN 0.206 nan 8.280 nan 0.000 0.527 207 L N -0.391 121.010 121.223 0.296 0.000 2.341 207 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 207 L C 2.253 179.311 176.870 0.313 0.000 1.115 207 L CA 0.668 55.673 54.840 0.275 0.000 0.820 207 L CB -0.381 41.910 42.059 0.387 0.000 0.944 207 L HN 0.018 nan 8.230 nan 0.000 0.452 208 K N 0.900 121.479 120.400 0.297 0.000 2.103 208 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 208 K C 0.873 177.452 176.600 -0.034 0.000 1.048 208 K CA 1.228 57.534 56.287 0.033 0.000 0.930 208 K CB 0.070 32.524 32.500 -0.077 0.000 0.716 208 K HN 0.307 nan 8.250 nan 0.000 0.444 209 E N 0.000 120.175 120.200 -0.042 0.000 2.725 209 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 209 E CA 0.000 56.356 56.400 -0.072 0.000 0.976 209 E CB 0.000 29.649 29.700 -0.084 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440