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 3g3b_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.694 176.600 0.156 0.000 0.988 1 K CA 0.000 56.329 56.287 0.070 0.000 0.838 1 K CB 0.000 32.512 32.500 0.019 0.000 1.064 2 V N 5.375 125.353 119.914 0.108 0.000 2.348 2 V HA 0.375 4.641 4.120 0.244 0.000 0.270 2 V C -0.052 176.141 176.094 0.166 0.000 1.037 2 V CA -0.461 61.950 62.300 0.185 0.000 0.872 2 V CB 0.080 31.984 31.823 0.135 0.000 1.002 2 V HN 0.526 nan 8.190 nan 0.000 0.464 3 F N 2.781 122.776 119.950 0.076 0.000 2.450 3 F HA 0.526 5.203 4.527 0.249 0.000 0.339 3 F C 1.333 177.132 175.800 -0.002 0.000 1.146 3 F CA 0.421 58.411 58.000 -0.016 0.000 1.267 3 F CB 0.716 39.636 39.000 -0.133 0.000 1.178 3 F HN 0.556 nan 8.300 nan 0.000 0.585 4 G N 1.985 110.838 108.800 0.087 0.000 2.539 4 G HA2 0.175 4.281 3.960 0.244 0.000 0.258 4 G HA3 0.175 4.281 3.960 0.244 0.000 0.258 4 G C 0.853 175.693 174.900 -0.100 0.000 1.202 4 G CA -0.543 44.594 45.100 0.062 0.000 0.851 4 G HN 0.783 nan 8.290 nan 0.000 0.556 5 R N 0.257 120.714 120.500 -0.071 0.000 2.082 5 R HA -0.135 4.352 4.340 0.244 0.000 0.234 5 R C 2.497 178.738 176.300 -0.098 0.000 1.136 5 R CA 2.162 58.157 56.100 -0.176 0.000 0.935 5 R CB -0.727 29.709 30.300 0.226 0.000 0.842 5 R HN 0.591 nan 8.270 nan 0.000 0.430 6 C N 0.787 120.086 119.300 -0.002 0.000 2.388 6 C HA -0.129 4.478 4.460 0.244 0.000 0.277 6 C C 2.641 177.636 174.990 0.008 0.000 1.210 6 C CA 1.308 60.332 59.018 0.011 0.000 1.743 6 C CB -1.108 26.643 27.740 0.019 0.000 2.047 6 C HN 0.691 nan 8.230 nan 0.000 0.458 7 E N 0.467 120.683 120.200 0.026 0.000 2.097 7 E HA -0.276 4.220 4.350 0.244 0.000 0.196 7 E C 2.002 178.725 176.600 0.205 0.000 1.000 7 E CA 1.416 57.870 56.400 0.090 0.000 0.804 7 E CB -0.263 29.462 29.700 0.042 0.000 0.740 7 E HN 0.501 nan 8.360 nan 0.000 0.454 8 L N 0.901 122.198 121.223 0.124 0.000 2.017 8 L HA -0.064 4.422 4.340 0.244 0.000 0.208 8 L C 2.367 179.141 176.870 -0.159 0.000 1.073 8 L CA 2.186 56.939 54.840 -0.145 0.000 0.745 8 L CB -0.931 40.816 42.059 -0.520 0.000 0.894 8 L HN 0.232 nan 8.230 nan 0.000 0.432 9 A N -0.348 122.411 122.820 -0.101 0.000 1.892 9 A HA -0.225 4.242 4.320 0.244 0.000 0.218 9 A C 2.474 180.036 177.584 -0.036 0.000 1.188 9 A CA 2.338 54.351 52.037 -0.040 0.000 0.631 9 A CB -1.339 17.670 19.000 0.015 0.000 0.822 9 A HN 0.590 nan 8.150 nan 0.000 0.447 10 A N -0.308 122.499 122.820 -0.022 0.000 1.883 10 A HA 0.105 4.572 4.320 0.244 0.000 0.217 10 A C 2.542 180.084 177.584 -0.069 0.000 1.186 10 A CA 2.430 54.449 52.037 -0.030 0.000 0.624 10 A CB -1.122 17.873 19.000 -0.010 0.000 0.822 10 A HN 1.183 nan 8.150 nan 0.000 0.444 11 A N -0.839 121.952 122.820 -0.049 0.000 1.902 11 A HA -0.111 4.356 4.320 0.244 0.000 0.217 11 A C 2.245 179.737 177.584 -0.154 0.000 1.181 11 A CA 1.833 53.817 52.037 -0.089 0.000 0.623 11 A CB -0.512 18.505 19.000 0.028 0.000 0.818 11 A HN 0.534 nan 8.150 nan 0.000 0.443 12 M N -1.123 118.393 119.600 -0.140 0.000 2.296 12 M HA -0.090 4.536 4.480 0.244 0.000 0.265 12 M C 2.205 178.410 176.300 -0.159 0.000 1.064 12 M CA 1.392 56.597 55.300 -0.159 0.000 1.109 12 M CB -0.121 32.378 32.600 -0.169 0.000 1.396 12 M HN 0.388 nan 8.290 nan 0.000 0.430 13 K N 0.304 120.630 120.400 -0.123 0.000 2.076 13 K HA -0.126 4.341 4.320 0.244 0.000 0.204 13 K C 2.111 178.630 176.600 -0.134 0.000 1.051 13 K CA 0.989 57.219 56.287 -0.095 0.000 0.949 13 K CB -0.001 32.467 32.500 -0.054 0.000 0.726 13 K HN 0.201 nan 8.250 nan 0.000 0.443 14 R N -0.005 120.371 120.500 -0.206 0.000 2.091 14 R HA -0.135 4.351 4.340 0.244 0.000 0.238 14 R C 1.105 177.195 176.300 -0.350 0.000 1.136 14 R CA 1.454 57.373 56.100 -0.301 0.000 0.959 14 R CB -0.117 29.933 30.300 -0.416 0.000 0.856 14 R HN 0.332 nan 8.270 nan 0.000 0.437 15 H N -0.929 118.067 119.070 -0.124 0.000 2.592 15 H HA 0.162 4.861 4.556 0.238 0.000 0.291 15 H C 0.695 175.905 175.328 -0.197 0.000 1.052 15 H CA 0.662 56.616 56.048 -0.157 0.000 1.175 15 H CB 0.301 29.951 29.762 -0.188 0.000 1.378 15 H HN 0.553 nan 8.280 nan 0.000 0.576 16 G N 1.362 110.104 108.800 -0.097 0.000 2.249 16 G HA2 -0.279 3.828 3.960 0.244 0.000 0.273 16 G HA3 -0.279 3.828 3.960 0.244 0.000 0.273 16 G C 0.972 175.774 174.900 -0.164 0.000 1.036 16 G CA 0.371 45.416 45.100 -0.092 0.000 0.824 16 G HN 0.482 nan 8.290 nan 0.000 0.504 17 L N -0.573 120.474 121.223 -0.293 0.000 2.446 17 L HA 0.151 4.637 4.340 0.244 0.000 0.219 17 L C 1.346 178.111 176.870 -0.175 0.000 1.116 17 L CA 0.102 54.607 54.840 -0.559 0.000 0.844 17 L CB 0.049 41.413 42.059 -1.158 0.000 0.970 17 L HN 0.249 nan 8.230 nan 0.000 0.457 18 D N 1.185 121.577 120.400 -0.012 0.000 2.426 18 D HA -0.093 4.694 4.640 0.244 0.000 0.261 18 D C 0.682 177.093 176.300 0.186 0.000 1.245 18 D CA 0.601 54.683 54.000 0.137 0.000 0.917 18 D CB 0.075 40.924 40.800 0.083 0.000 1.123 18 D HN 0.111 nan 8.370 nan 0.000 0.508 19 N N 2.669 121.545 118.700 0.293 0.000 2.829 19 N HA -0.297 4.590 4.740 0.244 0.000 0.250 19 N C -1.067 174.606 175.510 0.272 0.000 1.090 19 N CA 0.369 53.568 53.050 0.248 0.000 0.781 19 N CB -1.996 36.571 38.487 0.133 0.000 1.124 19 N HN 0.484 nan 8.380 nan 0.000 0.559 20 Y N 2.061 122.523 120.300 0.270 0.000 2.650 20 Y HA 0.187 4.737 4.550 -0.000 0.000 0.342 20 Y C 0.941 177.068 175.900 0.378 0.000 1.110 20 Y CA 0.628 58.866 58.100 0.230 0.000 1.438 20 Y CB 0.158 38.657 38.460 0.066 0.000 1.181 20 Y HN 0.198 nan 8.280 nan 0.000 0.526 21 R N 3.989 124.339 120.500 -0.250 0.000 3.641 21 R HA -0.247 4.240 4.340 0.244 0.000 0.286 21 R C 1.041 177.263 176.300 -0.131 0.000 1.153 21 R CA 0.844 56.837 56.100 -0.179 0.000 0.775 21 R CB -2.098 28.110 30.300 -0.153 0.000 1.215 21 R HN 1.316 nan 8.270 nan 0.000 0.474 22 G N -1.377 107.381 108.800 -0.070 0.000 2.234 22 G HA2 -0.349 3.758 3.960 0.244 0.000 0.235 22 G HA3 -0.349 3.758 3.960 0.244 0.000 0.235 22 G C -0.146 174.692 174.900 -0.104 0.000 0.997 22 G CA 0.150 45.164 45.100 -0.142 0.000 0.623 22 G HN 0.293 nan 8.290 nan 0.000 0.514 23 Y N 3.322 123.704 120.300 0.135 0.000 2.486 23 Y HA 0.488 5.176 4.550 0.229 0.000 0.348 23 Y C 1.407 177.461 175.900 0.256 0.000 1.000 23 Y CA -0.161 58.006 58.100 0.111 0.000 1.253 23 Y CB 0.650 39.081 38.460 -0.048 0.000 1.140 23 Y HN 0.378 nan 8.280 nan 0.000 0.526 24 S N 2.415 118.300 115.700 0.308 0.000 2.600 24 S HA 0.050 4.667 4.470 0.244 0.000 0.265 24 S C 1.183 175.987 174.600 0.340 0.000 1.325 24 S CA -0.862 57.508 58.200 0.283 0.000 1.002 24 S CB 0.894 64.208 63.200 0.190 0.000 0.921 24 S HN 0.705 nan 8.310 nan 0.000 0.554 25 L N 2.207 123.617 121.223 0.312 0.000 2.089 25 L HA 0.008 4.495 4.340 0.244 0.000 0.213 25 L C 2.374 179.416 176.870 0.286 0.000 1.079 25 L CA 2.462 57.498 54.840 0.327 0.000 0.758 25 L CB -1.500 40.669 42.059 0.183 0.000 0.891 25 L HN 0.995 nan 8.230 nan 0.000 0.433 26 G N -1.261 107.678 108.800 0.231 0.000 2.443 26 G HA2 -0.274 3.833 3.960 0.244 0.000 0.219 26 G HA3 -0.274 3.833 3.960 0.244 0.000 0.219 26 G C 1.493 176.458 174.900 0.109 0.000 1.131 26 G CA 0.619 45.858 45.100 0.232 0.000 0.775 26 G HN 0.461 nan 8.290 nan 0.000 0.547 27 N N 0.259 119.005 118.700 0.076 0.000 2.094 27 N HA -0.143 4.744 4.740 0.244 0.000 0.191 27 N C 1.946 177.248 175.510 -0.347 0.000 1.023 27 N CA 1.418 54.424 53.050 -0.075 0.000 0.857 27 N CB -0.249 38.080 38.487 -0.264 0.000 1.013 27 N HN 0.599 nan 8.380 nan 0.000 0.426 28 W N 0.904 122.089 121.300 -0.192 0.000 2.443 28 W HA 0.026 4.839 4.660 0.255 0.000 0.296 28 W C 2.373 178.712 176.519 -0.300 0.000 1.202 28 W CA -0.113 57.031 57.345 -0.334 0.000 1.312 28 W CB -0.795 28.497 29.460 -0.281 0.000 1.120 28 W HN -0.206 nan 8.180 nan 0.000 0.536 29 V N -0.103 119.817 119.914 0.010 0.000 2.287 29 V HA -0.373 3.893 4.120 0.244 0.000 0.248 29 V C 2.210 178.142 176.094 -0.269 0.000 1.053 29 V CA 1.812 64.079 62.300 -0.055 0.000 1.027 29 V CB -1.503 30.350 31.823 0.049 0.000 0.646 29 V HN 0.416 nan 8.190 nan 0.000 0.447 30 c N 0.403 118.661 118.600 -0.570 0.000 2.413 30 c HA -0.134 4.582 4.570 0.244 0.000 0.276 30 c C 3.133 177.000 174.090 -0.371 0.000 1.236 30 c CA 0.956 56.717 56.329 -0.946 0.000 1.735 30 c CB -1.280 40.792 42.510 -0.730 0.000 2.031 30 c HN 0.606 nan 8.230 nan 0.000 0.474 31 A N 0.175 122.878 122.820 -0.195 0.000 1.908 31 A HA 0.043 4.509 4.320 0.244 0.000 0.218 31 A C 2.441 179.884 177.584 -0.236 0.000 1.181 31 A CA 2.350 54.275 52.037 -0.187 0.000 0.627 31 A CB -1.113 17.536 19.000 -0.586 0.000 0.818 31 A HN 0.833 nan 8.150 nan 0.000 0.445 32 A N -0.214 122.465 122.820 -0.235 0.000 1.898 32 A HA -0.131 4.336 4.320 0.244 0.000 0.216 32 A C 2.041 179.530 177.584 -0.158 0.000 1.181 32 A CA 2.301 54.263 52.037 -0.125 0.000 0.620 32 A CB -0.440 18.561 19.000 0.001 0.000 0.819 32 A HN 0.484 nan 8.150 nan 0.000 0.442 33 K N -0.559 119.625 120.400 -0.361 0.000 2.034 33 K HA -0.175 4.291 4.320 0.244 0.000 0.214 33 K C 1.335 177.517 176.600 -0.696 0.000 1.051 33 K CA 2.175 57.941 56.287 -0.869 0.000 0.931 33 K CB -0.619 31.179 32.500 -1.170 0.000 0.715 33 K HN 0.395 nan 8.250 nan 0.000 0.446 34 F N 0.845 120.664 119.950 -0.218 0.000 2.367 34 F HA 0.058 4.731 4.527 0.242 0.000 0.298 34 F C 2.178 177.945 175.800 -0.055 0.000 1.094 34 F CA 0.655 58.589 58.000 -0.111 0.000 1.409 34 F CB -0.053 38.906 39.000 -0.068 0.000 1.064 34 F HN 0.066 nan 8.300 nan 0.000 0.528 35 E N -0.255 119.985 120.200 0.067 0.000 2.076 35 E HA -0.076 4.421 4.350 0.244 0.000 0.190 35 E C 1.918 178.543 176.600 0.041 0.000 0.979 35 E CA 1.651 58.103 56.400 0.087 0.000 0.807 35 E CB -0.332 29.415 29.700 0.079 0.000 0.761 35 E HN 0.405 nan 8.360 nan 0.000 0.454 36 S N -1.225 114.462 115.700 -0.021 0.000 2.820 36 S HA 0.104 4.720 4.470 0.244 0.000 0.265 36 S C 0.378 174.944 174.600 -0.057 0.000 1.043 36 S CA 0.080 58.276 58.200 -0.008 0.000 1.245 36 S CB 0.125 63.346 63.200 0.034 0.000 1.187 36 S HN 0.027 nan 8.310 nan 0.000 0.673 37 N N 1.336 119.917 118.700 -0.199 0.000 2.708 37 N HA -0.213 4.673 4.740 0.244 0.000 0.249 37 N C -0.413 174.979 175.510 -0.197 0.000 1.097 37 N CA 1.019 53.858 53.050 -0.352 0.000 0.710 37 N CB -2.102 36.268 38.487 -0.196 0.000 1.032 37 N HN 0.619 nan 8.380 nan 0.000 0.551 38 F N -4.021 115.913 119.950 -0.027 0.000 2.746 38 F HA -0.257 4.416 4.527 0.243 0.000 0.315 38 F C 0.754 176.612 175.800 0.097 0.000 0.666 38 F CA 0.626 58.639 58.000 0.023 0.000 1.381 38 F CB -2.179 36.871 39.000 0.082 0.000 1.739 38 F HN 0.389 nan 8.300 nan 0.000 0.322 39 N N 1.061 119.889 118.700 0.213 0.000 2.439 39 N HA 0.336 5.223 4.740 0.244 0.000 0.249 39 N C 1.155 176.754 175.510 0.149 0.000 1.003 39 N CA 0.675 53.829 53.050 0.174 0.000 0.942 39 N CB 1.159 39.711 38.487 0.109 0.000 1.115 39 N HN 0.218 nan 8.380 nan 0.000 0.505 40 T N 0.926 115.587 114.554 0.177 0.000 2.915 40 T HA -0.121 4.375 4.350 0.244 0.000 0.269 40 T C 0.965 175.739 174.700 0.124 0.000 1.071 40 T CA 1.164 63.348 62.100 0.141 0.000 1.132 40 T CB -0.134 68.840 68.868 0.176 0.000 0.878 40 T HN 0.597 nan 8.240 nan 0.000 0.479 41 Q N 0.922 120.793 119.800 0.118 0.000 2.360 41 Q HA 0.485 4.972 4.340 0.244 0.000 0.202 41 Q C 0.847 176.907 176.000 0.099 0.000 0.915 41 Q CA -0.204 55.665 55.803 0.109 0.000 0.943 41 Q CB 0.097 28.889 28.738 0.090 0.000 1.064 41 Q HN 0.694 nan 8.270 nan 0.000 0.511 42 A N 1.144 124.017 122.820 0.089 0.000 2.540 42 A HA 0.221 4.687 4.320 0.244 0.000 0.239 42 A C 0.063 177.674 177.584 0.044 0.000 1.061 42 A CA 0.680 52.754 52.037 0.061 0.000 0.758 42 A CB 0.434 19.468 19.000 0.056 0.000 0.991 42 A HN 0.075 nan 8.150 nan 0.000 0.502 43 T N 1.927 116.478 114.554 -0.005 0.000 3.032 43 T HA 0.496 4.992 4.350 0.244 0.000 0.312 43 T C -1.107 173.529 174.700 -0.107 0.000 1.078 43 T CA -0.525 61.517 62.100 -0.097 0.000 1.028 43 T CB 1.022 69.862 68.868 -0.046 0.000 1.091 43 T HN 0.816 nan 8.240 nan 0.000 0.457 44 N N 1.898 120.493 118.700 -0.175 0.000 2.500 44 N HA 0.345 5.232 4.740 0.244 0.000 0.291 44 N C -0.882 174.551 175.510 -0.130 0.000 1.092 44 N CA -0.719 52.268 53.050 -0.105 0.000 0.890 44 N CB 1.013 39.469 38.487 -0.052 0.000 1.466 44 N HN 0.249 nan 8.380 nan 0.000 0.507 45 R N 2.434 122.884 120.500 -0.084 0.000 2.347 45 R HA 0.299 4.785 4.340 0.244 0.000 0.304 45 R C -0.374 175.904 176.300 -0.036 0.000 1.072 45 R CA -0.265 55.797 56.100 -0.064 0.000 0.980 45 R CB -0.034 30.244 30.300 -0.036 0.000 0.986 45 R HN 0.632 nan 8.270 nan 0.000 0.448 46 N N 0.399 119.081 118.700 -0.029 0.000 2.477 46 N HA 0.109 4.996 4.740 0.244 0.000 0.284 46 N C 1.123 176.629 175.510 -0.007 0.000 1.182 46 N CA -0.262 52.782 53.050 -0.009 0.000 0.949 46 N CB 1.207 39.695 38.487 0.003 0.000 1.204 46 N HN 0.445 nan 8.380 nan 0.000 0.526 47 T N -3.027 111.527 114.554 -0.001 0.000 3.035 47 T HA -0.133 4.364 4.350 0.244 0.000 0.268 47 T C 0.839 175.535 174.700 -0.007 0.000 1.109 47 T CA 0.815 62.914 62.100 -0.002 0.000 1.119 47 T CB -0.199 68.671 68.868 0.002 0.000 0.900 47 T HN 0.573 nan 8.240 nan 0.000 0.503 48 D N 0.938 121.333 120.400 -0.009 0.000 2.349 48 D HA 0.199 4.986 4.640 0.244 0.000 0.224 48 D C 1.698 177.977 176.300 -0.035 0.000 1.029 48 D CA 0.694 54.681 54.000 -0.022 0.000 0.879 48 D CB -0.643 40.142 40.800 -0.024 0.000 0.906 48 D HN 0.596 nan 8.370 nan 0.000 0.528 49 G N 0.060 108.845 108.800 -0.025 0.000 2.232 49 G HA2 -0.275 3.831 3.960 0.244 0.000 0.226 49 G HA3 -0.275 3.831 3.960 0.244 0.000 0.226 49 G C 0.496 175.386 174.900 -0.017 0.000 0.996 49 G CA 0.378 45.463 45.100 -0.024 0.000 0.626 49 G HN 0.805 nan 8.290 nan 0.000 0.509 50 S N -0.368 115.318 115.700 -0.022 0.000 2.661 50 S HA 0.786 5.403 4.470 0.244 0.000 0.265 50 S C -0.019 174.583 174.600 0.004 0.000 1.225 50 S CA 0.773 58.974 58.200 0.001 0.000 0.986 50 S CB 2.064 65.257 63.200 -0.013 0.000 1.008 50 S HN 0.799 nan 8.310 nan 0.000 0.565 51 T N 0.939 115.502 114.554 0.015 0.000 2.916 51 T HA 0.477 4.973 4.350 0.244 0.000 0.305 51 T C -1.874 172.686 174.700 -0.233 0.000 1.119 51 T CA -0.714 61.288 62.100 -0.163 0.000 1.008 51 T CB 1.555 70.250 68.868 -0.288 0.000 1.129 51 T HN 0.641 nan 8.240 nan 0.000 0.480 52 D N 1.274 121.494 120.400 -0.300 0.000 2.177 52 D HA 0.475 5.262 4.640 0.244 0.000 0.247 52 D C -0.989 175.087 176.300 -0.373 0.000 1.063 52 D CA 0.011 53.909 54.000 -0.169 0.000 0.867 52 D CB 0.916 41.701 40.800 -0.024 0.000 1.168 52 D HN 0.395 nan 8.370 nan 0.000 0.445 53 Y N 0.320 120.683 120.300 0.105 0.000 2.391 53 Y HA 0.537 5.232 4.550 0.243 0.000 0.341 53 Y C 1.048 176.997 175.900 0.082 0.000 0.965 53 Y CA -0.465 57.686 58.100 0.085 0.000 1.067 53 Y CB 2.144 40.651 38.460 0.078 0.000 1.199 53 Y HN 0.649 nan 8.280 nan 0.000 0.450 54 G N 1.540 110.464 108.800 0.206 0.000 2.698 54 G HA2 -0.237 3.869 3.960 0.244 0.000 0.225 54 G HA3 -0.237 3.869 3.960 0.244 0.000 0.225 54 G C 0.656 175.615 174.900 0.099 0.000 1.345 54 G CA -0.309 44.877 45.100 0.143 0.000 0.871 54 G HN 1.054 nan 8.290 nan 0.000 0.540 55 I N -2.018 118.587 120.570 0.059 0.000 2.530 55 I HA 0.112 4.429 4.170 0.244 0.000 0.257 55 I C 1.870 177.992 176.117 0.010 0.000 1.179 55 I CA 1.708 63.025 61.300 0.027 0.000 1.440 55 I CB -0.299 37.677 38.000 -0.042 0.000 1.087 55 I HN 0.292 nan 8.210 nan 0.000 0.440 56 L N 0.618 121.868 121.223 0.045 0.000 3.069 56 L HA 0.257 4.744 4.340 0.244 0.000 0.271 56 L C 0.011 177.064 176.870 0.305 0.000 1.201 56 L CA -0.176 54.716 54.840 0.087 0.000 1.015 56 L CB 0.207 42.272 42.059 0.011 0.000 1.371 56 L HN 0.176 nan 8.230 nan 0.000 0.574 57 Q N 1.373 121.296 119.800 0.205 0.000 2.439 57 Q HA -0.193 4.294 4.340 0.244 0.000 0.325 57 Q C -0.141 175.999 176.000 0.233 0.000 1.372 57 Q CA 0.847 56.766 55.803 0.194 0.000 0.909 57 Q CB -1.431 27.409 28.738 0.170 0.000 1.167 57 Q HN 0.318 nan 8.270 nan 0.000 0.418 58 I N 0.862 121.581 120.570 0.248 0.000 2.556 58 I HA 0.071 4.387 4.170 0.244 0.000 0.284 58 I C 1.329 177.654 176.117 0.347 0.000 1.114 58 I CA 0.050 61.500 61.300 0.250 0.000 1.418 58 I CB 0.366 38.485 38.000 0.198 0.000 1.394 58 I HN 0.198 nan 8.210 nan 0.000 0.552 59 N N 3.533 122.495 118.700 0.435 0.000 2.529 59 N HA 0.028 4.915 4.740 0.244 0.000 0.278 59 N C 0.876 176.627 175.510 0.402 0.000 1.146 59 N CA -0.038 53.261 53.050 0.415 0.000 0.980 59 N CB 1.239 40.004 38.487 0.464 0.000 1.124 59 N HN 0.655 nan 8.380 nan 0.000 0.458 60 S N 2.963 118.838 115.700 0.290 0.000 2.593 60 S HA 0.006 4.622 4.470 0.244 0.000 0.217 60 S C 1.638 176.238 174.600 -0.000 0.000 0.966 60 S CA -0.028 58.291 58.200 0.198 0.000 0.914 60 S CB 0.129 63.500 63.200 0.285 0.000 0.776 60 S HN 0.683 nan 8.310 nan 0.000 0.523 61 R N -0.108 120.326 120.500 -0.110 0.000 2.075 61 R HA 0.070 4.556 4.340 0.244 0.000 0.226 61 R C 1.297 177.233 176.300 -0.606 0.000 1.114 61 R CA 1.616 57.452 56.100 -0.440 0.000 0.972 61 R CB -0.139 29.768 30.300 -0.654 0.000 0.869 61 R HN 0.589 nan 8.270 nan 0.000 0.437 62 W N -2.197 118.885 121.300 -0.363 0.000 2.777 62 W HA 0.215 5.022 4.660 0.245 0.000 0.260 62 W C 1.259 177.278 176.519 -0.833 0.000 1.194 62 W CA -0.500 56.350 57.345 -0.825 0.000 1.447 62 W CB -0.038 28.567 29.460 -1.425 0.000 1.009 62 W HN 0.057 nan 8.180 nan 0.000 0.613 63 W N -0.812 120.612 121.300 0.207 0.000 2.866 63 W HA 0.245 5.054 4.660 0.248 0.000 0.258 63 W C 0.708 177.275 176.519 0.079 0.000 1.183 63 W CA 0.044 57.473 57.345 0.141 0.000 1.451 63 W CB -0.125 29.417 29.460 0.137 0.000 0.959 63 W HN -0.327 nan 8.180 nan 0.000 0.622 64 c N -0.461 118.293 118.600 0.256 0.000 3.080 64 c HA 0.724 5.441 4.570 0.244 0.000 0.307 64 c C -0.759 173.357 174.090 0.044 0.000 1.311 64 c CA -1.181 55.224 56.329 0.128 0.000 1.533 64 c CB 1.069 43.641 42.510 0.102 0.000 1.970 64 c HN 0.155 nan 8.230 nan 0.000 0.467 65 N N 0.657 119.348 118.700 -0.016 0.000 2.392 65 N HA 0.516 5.402 4.740 0.244 0.000 0.283 65 N C -0.058 175.401 175.510 -0.085 0.000 1.003 65 N CA -0.154 52.874 53.050 -0.037 0.000 0.892 65 N CB 1.252 39.720 38.487 -0.032 0.000 1.193 65 N HN 0.854 nan 8.380 nan 0.000 0.487 66 D N 2.070 122.431 120.400 -0.065 0.000 2.433 66 D HA 0.189 4.976 4.640 0.244 0.000 0.211 66 D C 1.012 177.297 176.300 -0.024 0.000 1.114 66 D CA 0.102 54.053 54.000 -0.082 0.000 0.837 66 D CB -0.337 40.438 40.800 -0.041 0.000 0.984 66 D HN 0.700 nan 8.370 nan 0.000 0.505 67 G N 2.071 110.858 108.800 -0.021 0.000 2.166 67 G HA2 -0.388 3.719 3.960 0.244 0.000 0.260 67 G HA3 -0.388 3.719 3.960 0.244 0.000 0.260 67 G C 0.835 175.734 174.900 -0.002 0.000 0.986 67 G CA 0.671 45.763 45.100 -0.013 0.000 0.683 67 G HN 0.642 nan 8.290 nan 0.000 0.527 68 R N -1.593 118.913 120.500 0.010 0.000 2.527 68 R HA 0.319 4.806 4.340 0.244 0.000 0.402 68 R C -0.248 176.058 176.300 0.009 0.000 0.933 68 R CA 0.294 56.403 56.100 0.015 0.000 1.171 68 R CB -0.037 30.284 30.300 0.035 0.000 1.612 68 R HN 0.199 nan 8.270 nan 0.000 0.546 69 T N 3.604 118.156 114.554 -0.003 0.000 2.963 69 T HA 0.358 4.854 4.350 0.244 0.000 0.343 69 T C -2.557 172.104 174.700 -0.064 0.000 1.146 69 T CA -1.585 60.495 62.100 -0.033 0.000 1.016 69 T CB 1.660 70.508 68.868 -0.034 0.000 1.046 69 T HN 0.027 nan 8.240 nan 0.000 0.496 70 P HA 0.259 nan 4.420 nan 0.000 0.268 70 P C 1.051 178.283 177.300 -0.113 0.000 1.205 70 P CA 0.387 63.441 63.100 -0.075 0.000 0.771 70 P CB 0.560 32.224 31.700 -0.059 0.000 0.858 71 G N 1.693 110.425 108.800 -0.114 0.000 2.155 71 G HA2 -0.256 3.850 3.960 0.244 0.000 0.257 71 G HA3 -0.256 3.850 3.960 0.244 0.000 0.257 71 G C 0.341 175.111 174.900 -0.216 0.000 0.983 71 G CA 0.411 45.421 45.100 -0.150 0.000 0.676 71 G HN 0.902 nan 8.290 nan 0.000 0.528 72 S N -0.780 114.803 115.700 -0.194 0.000 2.593 72 S HA 0.668 5.284 4.470 0.244 0.000 0.269 72 S C 1.278 175.770 174.600 -0.180 0.000 1.334 72 S CA -0.007 58.055 58.200 -0.230 0.000 1.015 72 S CB 1.646 64.751 63.200 -0.158 0.000 0.912 72 S HN 0.280 nan 8.310 nan 0.000 0.541 73 R N 0.776 121.160 120.500 -0.192 0.000 2.344 73 R HA 0.237 4.723 4.340 0.244 0.000 0.209 73 R C 0.220 176.481 176.300 -0.065 0.000 0.886 73 R CA 0.203 56.229 56.100 -0.123 0.000 1.040 73 R CB -1.502 28.731 30.300 -0.113 0.000 1.114 73 R HN 0.820 nan 8.270 nan 0.000 0.547 74 N N 1.563 120.230 118.700 -0.054 0.000 2.714 74 N HA -0.172 4.715 4.740 0.244 0.000 0.252 74 N C 0.466 176.012 175.510 0.060 0.000 1.014 74 N CA 0.203 53.262 53.050 0.015 0.000 0.735 74 N CB -1.237 37.254 38.487 0.006 0.000 0.924 74 N HN 0.284 nan 8.380 nan 0.000 0.540 75 L N -1.676 119.587 121.223 0.065 0.000 2.261 75 L HA -0.201 4.286 4.340 0.244 0.000 0.216 75 L C 2.021 179.040 176.870 0.247 0.000 1.114 75 L CA 1.249 56.170 54.840 0.135 0.000 0.777 75 L CB -0.256 41.836 42.059 0.055 0.000 0.910 75 L HN 0.487 nan 8.230 nan 0.000 0.440 76 c N -1.247 117.523 118.600 0.283 0.000 2.735 76 c HA 0.106 4.822 4.570 0.244 0.000 0.271 76 c C 1.416 175.575 174.090 0.115 0.000 1.281 76 c CA -0.463 55.996 56.329 0.216 0.000 1.719 76 c CB -1.028 41.618 42.510 0.226 0.000 2.024 76 c HN 0.638 nan 8.230 nan 0.000 0.566 77 N N 1.109 119.866 118.700 0.095 0.000 2.756 77 N HA -0.183 4.703 4.740 0.244 0.000 0.248 77 N C -1.087 174.441 175.510 0.030 0.000 1.062 77 N CA 0.769 53.849 53.050 0.050 0.000 0.696 77 N CB -0.767 37.744 38.487 0.040 0.000 0.946 77 N HN 0.538 nan 8.380 nan 0.000 0.548 78 I N -2.465 118.122 120.570 0.029 0.000 2.828 78 I HA 0.629 4.946 4.170 0.244 0.000 0.302 78 I C -2.599 173.507 176.117 -0.019 0.000 1.101 78 I CA -2.410 58.890 61.300 0.000 0.000 1.031 78 I CB 1.131 39.129 38.000 -0.004 0.000 1.231 78 I HN -0.191 nan 8.210 nan 0.000 0.427 79 P HA 0.182 nan 4.420 nan 0.000 0.271 79 P C 0.285 177.501 177.300 -0.140 0.000 1.218 79 P CA -0.317 62.733 63.100 -0.083 0.000 0.780 79 P CB 0.625 32.281 31.700 -0.074 0.000 0.901 80 c N 0.860 119.302 118.600 -0.262 0.000 2.422 80 c HA -0.134 4.583 4.570 0.244 0.000 0.279 80 c C 2.705 176.525 174.090 -0.449 0.000 1.305 80 c CA 1.885 57.902 56.329 -0.520 0.000 1.757 80 c CB -1.750 40.043 42.510 -1.195 0.000 1.962 80 c HN 0.697 nan 8.230 nan 0.000 0.499 81 S N 1.625 117.146 115.700 -0.297 0.000 2.423 81 S HA -0.056 4.560 4.470 0.244 0.000 0.231 81 S C 1.918 176.475 174.600 -0.073 0.000 1.014 81 S CA 1.211 59.324 58.200 -0.146 0.000 0.965 81 S CB -0.477 62.669 63.200 -0.090 0.000 0.785 81 S HN 0.622 nan 8.310 nan 0.000 0.495 82 A N 1.165 123.940 122.820 -0.074 0.000 2.070 82 A HA 0.151 4.617 4.320 0.244 0.000 0.220 82 A C 1.903 179.471 177.584 -0.027 0.000 1.159 82 A CA 1.003 53.015 52.037 -0.042 0.000 0.656 82 A CB -0.589 18.385 19.000 -0.044 0.000 0.800 82 A HN 0.476 nan 8.150 nan 0.000 0.453 83 L N -0.861 120.347 121.223 -0.026 0.000 2.599 83 L HA 0.167 4.654 4.340 0.244 0.000 0.230 83 L C 1.639 178.551 176.870 0.069 0.000 1.141 83 L CA 0.938 55.793 54.840 0.024 0.000 0.877 83 L CB -0.286 41.810 42.059 0.062 0.000 1.009 83 L HN 0.370 nan 8.230 nan 0.000 0.447 84 L N -2.468 118.792 121.223 0.062 0.000 2.664 84 L HA 0.198 4.685 4.340 0.244 0.000 0.233 84 L C 1.258 178.173 176.870 0.075 0.000 1.113 84 L CA -0.109 54.787 54.840 0.094 0.000 0.896 84 L CB 0.068 42.191 42.059 0.108 0.000 1.163 84 L HN 0.082 nan 8.230 nan 0.000 0.497 85 S N 0.310 116.041 115.700 0.052 0.000 2.566 85 S HA -0.069 4.548 4.470 0.244 0.000 0.280 85 S C 1.575 176.230 174.600 0.092 0.000 1.343 85 S CA 0.327 58.558 58.200 0.053 0.000 1.036 85 S CB 0.954 64.170 63.200 0.028 0.000 0.866 85 S HN 0.408 nan 8.310 nan 0.000 0.526 86 S N 1.758 117.517 115.700 0.097 0.000 2.474 86 S HA -0.039 4.578 4.470 0.244 0.000 0.235 86 S C 0.422 175.152 174.600 0.218 0.000 0.997 86 S CA 0.544 58.834 58.200 0.150 0.000 0.949 86 S CB -0.227 63.016 63.200 0.071 0.000 0.766 86 S HN 0.786 nan 8.310 nan 0.000 0.517 87 D N 1.643 122.122 120.400 0.132 0.000 2.317 87 D HA 0.217 5.003 4.640 0.244 0.000 0.234 87 D C 1.075 177.399 176.300 0.041 0.000 1.112 87 D CA -0.584 53.485 54.000 0.116 0.000 0.840 87 D CB 1.253 42.088 40.800 0.059 0.000 1.078 87 D HN 0.437 nan 8.370 nan 0.000 0.486 88 I N 1.178 121.755 120.570 0.013 0.000 3.444 88 I HA -0.045 4.271 4.170 0.244 0.000 0.287 88 I C 1.314 177.292 176.117 -0.231 0.000 1.302 88 I CA -0.003 61.224 61.300 -0.121 0.000 1.368 88 I CB -0.127 37.730 38.000 -0.239 0.000 1.048 88 I HN 0.108 nan 8.210 nan 0.000 0.487 89 T N 1.979 116.333 114.554 -0.335 0.000 2.624 89 T HA -0.268 4.229 4.350 0.244 0.000 0.268 89 T C 2.132 176.642 174.700 -0.316 0.000 1.041 89 T CA 2.249 64.028 62.100 -0.534 0.000 1.159 89 T CB -0.435 68.162 68.868 -0.452 0.000 0.863 89 T HN 0.649 nan 8.240 nan 0.000 0.434 90 A N 0.926 123.631 122.820 -0.192 0.000 1.902 90 A HA -0.075 4.391 4.320 0.244 0.000 0.217 90 A C 2.649 180.164 177.584 -0.115 0.000 1.181 90 A CA 1.946 53.907 52.037 -0.127 0.000 0.623 90 A CB -0.945 18.008 19.000 -0.078 0.000 0.818 90 A HN 0.422 nan 8.150 nan 0.000 0.443 91 S N -0.657 114.975 115.700 -0.114 0.000 2.383 91 S HA -0.130 4.487 4.470 0.244 0.000 0.229 91 S C 1.909 176.417 174.600 -0.153 0.000 1.030 91 S CA 1.457 59.599 58.200 -0.096 0.000 1.002 91 S CB -0.367 62.782 63.200 -0.085 0.000 0.829 91 S HN 0.352 nan 8.310 nan 0.000 0.467 92 V N 2.581 122.356 119.914 -0.232 0.000 2.307 92 V HA -0.137 4.130 4.120 0.244 0.000 0.245 92 V C 2.128 178.033 176.094 -0.316 0.000 1.045 92 V CA 1.520 63.630 62.300 -0.316 0.000 1.024 92 V CB -0.666 30.950 31.823 -0.346 0.000 0.651 92 V HN 0.436 nan 8.190 nan 0.000 0.449 93 N N -0.748 117.802 118.700 -0.250 0.000 2.188 93 N HA -0.160 4.726 4.740 0.244 0.000 0.184 93 N C 1.814 177.232 175.510 -0.154 0.000 1.018 93 N CA 1.653 54.581 53.050 -0.203 0.000 0.858 93 N CB -0.716 37.683 38.487 -0.146 0.000 0.989 93 N HN 0.519 nan 8.380 nan 0.000 0.426 94 c N 0.907 119.436 118.600 -0.118 0.000 2.466 94 c HA 0.151 4.868 4.570 0.244 0.000 0.278 94 c C 2.783 176.789 174.090 -0.140 0.000 1.288 94 c CA 0.857 57.135 56.329 -0.086 0.000 1.722 94 c CB -1.180 41.316 42.510 -0.024 0.000 2.017 94 c HN 0.471 nan 8.230 nan 0.000 0.488 95 A N 0.448 123.206 122.820 -0.104 0.000 1.917 95 A HA -0.244 4.223 4.320 0.244 0.000 0.219 95 A C 2.172 179.710 177.584 -0.077 0.000 1.182 95 A CA 2.033 54.075 52.037 0.010 0.000 0.633 95 A CB -0.601 18.379 19.000 -0.032 0.000 0.819 95 A HN 0.766 nan 8.150 nan 0.000 0.448 96 K N -0.657 119.560 120.400 -0.305 0.000 2.057 96 K HA -0.191 4.275 4.320 0.244 0.000 0.207 96 K C 2.193 178.786 176.600 -0.011 0.000 1.049 96 K CA 1.669 57.738 56.287 -0.364 0.000 0.931 96 K CB -0.125 32.039 32.500 -0.560 0.000 0.714 96 K HN 0.372 nan 8.250 nan 0.000 0.440 97 K N 1.597 121.969 120.400 -0.048 0.000 2.002 97 K HA -0.088 4.378 4.320 0.244 0.000 0.209 97 K C 1.804 178.366 176.600 -0.063 0.000 1.048 97 K CA 1.275 57.568 56.287 0.008 0.000 0.930 97 K CB -0.305 32.221 32.500 0.044 0.000 0.714 97 K HN 0.035 nan 8.250 nan 0.000 0.438 98 I N 0.451 120.820 120.570 -0.335 0.000 2.151 98 I HA -0.217 4.099 4.170 0.244 0.000 0.243 98 I C 0.373 176.410 176.117 -0.134 0.000 1.080 98 I CA 0.755 61.747 61.300 -0.513 0.000 1.339 98 I CB -0.182 37.325 38.000 -0.821 0.000 1.039 98 I HN -0.127 nan 8.210 nan 0.000 0.409 99 V N 1.588 121.550 119.914 0.080 0.000 2.326 99 V HA 0.027 4.293 4.120 0.244 0.000 0.249 99 V C 1.152 177.398 176.094 0.252 0.000 1.114 99 V CA 0.373 62.818 62.300 0.241 0.000 1.028 99 V CB 0.314 32.443 31.823 0.509 0.000 1.170 99 V HN 0.230 nan 8.190 nan 0.000 0.494 100 S N 2.648 118.429 115.700 0.135 0.000 2.388 100 S HA 0.003 4.619 4.470 0.244 0.000 0.223 100 S C 0.728 175.369 174.600 0.068 0.000 1.034 100 S CA 0.812 59.072 58.200 0.102 0.000 0.963 100 S CB 0.109 63.353 63.200 0.074 0.000 0.827 100 S HN 0.991 nan 8.310 nan 0.000 0.481 101 D N -1.458 118.986 120.400 0.073 0.000 2.689 101 D HA 0.470 5.257 4.640 0.244 0.000 0.255 101 D C 0.941 177.290 176.300 0.081 0.000 1.113 101 D CA -0.446 53.581 54.000 0.045 0.000 1.115 101 D CB -0.120 40.700 40.800 0.033 0.000 1.334 101 D HN 0.009 nan 8.370 nan 0.000 0.621 102 G N -1.370 107.441 108.800 0.018 0.000 2.776 102 G HA2 -0.109 3.997 3.960 0.244 0.000 0.209 102 G HA3 -0.109 3.997 3.960 0.244 0.000 0.209 102 G C 0.295 175.208 174.900 0.021 0.000 1.145 102 G CA 0.197 45.264 45.100 -0.054 0.000 0.791 102 G HN 0.536 nan 8.290 nan 0.000 0.530 103 N N -0.161 118.617 118.700 0.130 0.000 2.203 103 N HA 0.147 5.033 4.740 0.244 0.000 0.207 103 N C 1.832 177.470 175.510 0.213 0.000 1.130 103 N CA 0.377 53.547 53.050 0.201 0.000 0.861 103 N CB 0.186 38.747 38.487 0.122 0.000 1.005 103 N HN 0.072 nan 8.380 nan 0.000 0.507 104 G N 0.326 109.248 108.800 0.204 0.000 2.509 104 G HA2 -0.136 3.971 3.960 0.244 0.000 0.218 104 G HA3 -0.136 3.971 3.960 0.244 0.000 0.218 104 G C 1.236 176.094 174.900 -0.069 0.000 1.124 104 G CA 0.213 45.354 45.100 0.070 0.000 0.776 104 G HN 0.242 nan 8.290 nan 0.000 0.547 105 M N 0.376 119.807 119.600 -0.281 0.000 2.557 105 M HA 0.024 4.651 4.480 0.244 0.000 0.259 105 M C 1.786 177.975 176.300 -0.184 0.000 1.086 105 M CA 0.378 55.321 55.300 -0.596 0.000 1.096 105 M CB -0.279 31.112 32.600 -2.014 0.000 1.424 105 M HN 0.292 nan 8.290 nan 0.000 0.488 106 N N 0.716 119.481 118.700 0.108 0.000 2.513 106 N HA -0.125 4.762 4.740 0.244 0.000 0.187 106 N C 1.605 177.187 175.510 0.119 0.000 1.056 106 N CA 0.638 53.850 53.050 0.270 0.000 0.907 106 N CB -0.047 38.553 38.487 0.189 0.000 0.954 106 N HN 0.344 nan 8.380 nan 0.000 0.445 107 A N 0.507 123.291 122.820 -0.059 0.000 1.969 107 A HA -0.111 4.356 4.320 0.244 0.000 0.218 107 A C 0.421 177.834 177.584 -0.285 0.000 1.169 107 A CA 0.628 52.489 52.037 -0.293 0.000 0.635 107 A CB -0.096 18.500 19.000 -0.673 0.000 0.810 107 A HN 0.353 nan 8.150 nan 0.000 0.445 108 W N 0.910 122.218 121.300 0.013 0.000 2.360 108 W HA 0.376 5.173 4.660 0.228 0.000 0.344 108 W C 0.699 177.306 176.519 0.147 0.000 1.025 108 W CA -0.901 56.483 57.345 0.064 0.000 1.480 108 W CB 0.550 30.026 29.460 0.027 0.000 1.350 108 W HN 0.045 nan 8.180 nan 0.000 0.382 109 V N 3.600 123.644 119.914 0.216 0.000 2.282 109 V HA -0.368 3.899 4.120 0.244 0.000 0.249 109 V C 2.380 178.534 176.094 0.101 0.000 1.057 109 V CA 2.765 65.144 62.300 0.132 0.000 1.032 109 V CB -1.141 30.723 31.823 0.068 0.000 0.645 109 V HN 0.624 nan 8.190 nan 0.000 0.447 110 A N -0.860 122.031 122.820 0.118 0.000 1.908 110 A HA -0.307 4.160 4.320 0.244 0.000 0.218 110 A C 1.945 179.511 177.584 -0.030 0.000 1.181 110 A CA 2.114 54.154 52.037 0.005 0.000 0.627 110 A CB -1.038 17.998 19.000 0.061 0.000 0.818 110 A HN 0.749 nan 8.150 nan 0.000 0.445 111 W N 0.576 121.873 121.300 -0.004 0.000 2.304 111 W HA -0.268 4.549 4.660 0.261 0.000 0.315 111 W C 2.398 178.882 176.519 -0.059 0.000 1.233 111 W CA 2.437 59.753 57.345 -0.049 0.000 1.261 111 W CB -0.293 29.134 29.460 -0.055 0.000 1.150 111 W HN 0.296 nan 8.180 nan 0.000 0.494 112 R N -0.105 120.335 120.500 -0.101 0.000 2.120 112 R HA -0.149 4.338 4.340 0.244 0.000 0.234 112 R C 1.967 178.036 176.300 -0.385 0.000 1.123 112 R CA 2.067 57.959 56.100 -0.347 0.000 0.975 112 R CB -0.505 29.807 30.300 0.020 0.000 0.866 112 R HN 0.413 nan 8.270 nan 0.000 0.446 113 N N -0.983 117.554 118.700 -0.272 0.000 2.368 113 N HA -0.005 4.882 4.740 0.244 0.000 0.178 113 N C 1.152 176.483 175.510 -0.298 0.000 1.021 113 N CA 0.290 53.196 53.050 -0.240 0.000 0.875 113 N CB 0.328 38.708 38.487 -0.178 0.000 1.020 113 N HN 0.035 nan 8.380 nan 0.000 0.433 114 R N -0.354 119.909 120.500 -0.395 0.000 2.308 114 R HA 0.280 4.767 4.340 0.244 0.000 0.202 114 R C 0.844 176.973 176.300 -0.285 0.000 0.898 114 R CA 0.280 56.111 56.100 -0.448 0.000 1.046 114 R CB 0.061 29.742 30.300 -1.031 0.000 1.026 114 R HN 0.321 nan 8.270 nan 0.000 0.512 115 c N 0.120 118.493 118.600 -0.380 0.000 2.605 115 c HA 0.217 4.934 4.570 0.244 0.000 0.364 115 c C 1.094 174.938 174.090 -0.411 0.000 1.656 115 c CA -0.465 55.680 56.329 -0.307 0.000 2.400 115 c CB 0.104 42.413 42.510 -0.335 0.000 2.132 115 c HN 0.271 nan 8.230 nan 0.000 0.668 116 K N 0.975 120.822 120.400 -0.921 0.000 2.550 116 K HA 0.278 4.745 4.320 0.244 0.000 0.280 116 K C 1.164 177.569 176.600 -0.324 0.000 0.987 116 K CA 1.432 57.293 56.287 -0.710 0.000 1.048 116 K CB -0.132 31.689 32.500 -1.130 0.000 0.879 116 K HN 0.781 nan 8.250 nan 0.000 0.491 117 G N 2.057 110.766 108.800 -0.152 0.000 2.253 117 G HA2 -0.320 3.787 3.960 0.244 0.000 0.251 117 G HA3 -0.320 3.787 3.960 0.244 0.000 0.251 117 G C 0.278 175.156 174.900 -0.037 0.000 0.998 117 G CA 0.651 45.702 45.100 -0.083 0.000 0.621 117 G HN 0.887 nan 8.290 nan 0.000 0.524 118 T N -1.694 112.847 114.554 -0.022 0.000 2.849 118 T HA 0.524 5.021 4.350 0.244 0.000 0.276 118 T C 0.011 174.756 174.700 0.075 0.000 0.971 118 T CA 0.421 62.542 62.100 0.035 0.000 0.949 118 T CB 1.809 70.724 68.868 0.078 0.000 1.093 118 T HN 0.192 nan 8.240 nan 0.000 0.545 119 D N 0.909 121.361 120.400 0.086 0.000 2.551 119 D HA 0.145 4.931 4.640 0.244 0.000 0.223 119 D C 1.552 177.956 176.300 0.173 0.000 1.144 119 D CA -0.548 53.511 54.000 0.098 0.000 1.025 119 D CB -0.496 40.338 40.800 0.057 0.000 1.085 119 D HN 0.481 nan 8.370 nan 0.000 0.506 120 V N 1.076 121.130 119.914 0.233 0.000 2.867 120 V HA -0.192 4.075 4.120 0.244 0.000 0.260 120 V C 1.857 178.184 176.094 0.388 0.000 1.099 120 V CA 1.012 63.548 62.300 0.394 0.000 1.122 120 V CB -0.618 31.388 31.823 0.305 0.000 0.708 120 V HN 0.352 nan 8.190 nan 0.000 0.490 121 Q N 0.857 120.797 119.800 0.232 0.000 2.369 121 Q HA 0.092 4.579 4.340 0.244 0.000 0.206 121 Q C 2.467 178.559 176.000 0.153 0.000 0.963 121 Q CA 1.450 57.367 55.803 0.191 0.000 0.894 121 Q CB -0.560 28.256 28.738 0.131 0.000 0.965 121 Q HN 0.743 nan 8.270 nan 0.000 0.475 122 A N 0.097 122.976 122.820 0.098 0.000 1.997 122 A HA -0.197 4.270 4.320 0.244 0.000 0.221 122 A C 1.528 179.076 177.584 -0.059 0.000 1.172 122 A CA 1.292 53.308 52.037 -0.035 0.000 0.645 122 A CB -1.064 17.842 19.000 -0.157 0.000 0.813 122 A HN 0.486 nan 8.150 nan 0.000 0.454 123 W N -1.542 119.805 121.300 0.078 0.000 2.825 123 W HA 0.095 4.904 4.660 0.248 0.000 0.243 123 W C 1.352 177.912 176.519 0.068 0.000 1.293 123 W CA 0.021 57.419 57.345 0.089 0.000 1.403 123 W CB 0.002 29.532 29.460 0.117 0.000 1.134 123 W HN 0.210 nan 8.180 nan 0.000 0.666 124 I N -1.082 119.630 120.570 0.236 0.000 4.312 124 I HA 0.121 4.437 4.170 0.244 0.000 0.324 124 I C 0.984 177.155 176.117 0.091 0.000 1.298 124 I CA -0.281 61.113 61.300 0.156 0.000 1.231 124 I CB -0.526 37.569 38.000 0.158 0.000 1.152 124 I HN -0.298 nan 8.210 nan 0.000 0.421 125 R N 0.013 120.554 120.500 0.069 0.000 2.582 125 R HA 0.465 4.952 4.340 0.244 0.000 0.271 125 R C 1.164 177.476 176.300 0.020 0.000 1.078 125 R CA 0.800 56.921 56.100 0.035 0.000 1.127 125 R CB 0.274 30.586 30.300 0.019 0.000 1.038 125 R HN 0.303 nan 8.270 nan 0.000 0.500 126 G N 0.374 109.182 108.800 0.014 0.000 2.175 126 G HA2 -0.268 3.838 3.960 0.244 0.000 0.244 126 G HA3 -0.268 3.838 3.960 0.244 0.000 0.244 126 G C 0.121 175.029 174.900 0.013 0.000 0.982 126 G CA -0.068 45.037 45.100 0.008 0.000 0.641 126 G HN 0.606 nan 8.290 nan 0.000 0.527 127 C N 0.000 119.312 119.300 0.020 0.000 2.653 127 C HA 0.000 4.606 4.460 0.244 0.000 0.325 127 C CA 0.000 59.029 59.018 0.019 0.000 1.963 127 C CB 0.000 27.756 27.740 0.027 0.000 2.134 127 C HN 0.000 nan 8.230 nan 0.000 0.568