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 1qyz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADGAKIYAQC AGCHQQNGQG IPGAFPPLAG HVAEILAKEG GREYLILVLL DATA SEQUENCE YGLQGQIEVK GMKYNGVMSS FAQLKDEEIA AVLNHIATAW GDAKKVKGFK DATA SEQUENCE PFTAEEVKKL RAKKLTPQQV LAERKKLGLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 D N 1.317 121.705 120.400 -0.020 0.000 2.443 3 D HA 0.452 5.092 4.640 -0.000 0.000 0.221 3 D C 1.340 177.609 176.300 -0.052 0.000 1.097 3 D CA 0.650 54.632 54.000 -0.029 0.000 0.865 3 D CB 1.209 41.990 40.800 -0.031 0.000 1.034 3 D HN 0.701 nan 8.370 nan 0.000 0.511 4 G N 2.845 111.615 108.800 -0.050 0.000 2.422 4 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 4 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 4 G C 1.375 176.128 174.900 -0.244 0.000 1.140 4 G CA 0.866 45.921 45.100 -0.075 0.000 0.775 4 G HN 0.572 nan 8.290 nan 0.000 0.545 5 A N 1.001 123.631 122.820 -0.317 0.000 1.902 5 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 5 A C 2.314 179.736 177.584 -0.270 0.000 1.181 5 A CA 1.840 53.530 52.037 -0.578 0.000 0.623 5 A CB -0.267 18.579 19.000 -0.256 0.000 0.818 5 A HN 0.392 nan 8.150 nan 0.000 0.443 6 K N -0.453 119.864 120.400 -0.138 0.000 2.062 6 K HA 0.043 4.363 4.320 -0.000 0.000 0.205 6 K C 1.777 178.336 176.600 -0.068 0.000 1.051 6 K CA 1.312 57.553 56.287 -0.077 0.000 0.941 6 K CB -0.337 32.133 32.500 -0.049 0.000 0.719 6 K HN 0.507 nan 8.250 nan 0.000 0.440 7 I N 0.326 120.855 120.570 -0.069 0.000 2.179 7 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 7 I C 2.418 178.499 176.117 -0.059 0.000 1.088 7 I CA 1.367 62.637 61.300 -0.051 0.000 1.357 7 I CB -0.362 37.614 38.000 -0.040 0.000 1.051 7 I HN 0.111 nan 8.210 nan 0.000 0.409 8 Y N 1.705 121.891 120.300 -0.190 0.000 2.165 8 Y HA -0.350 4.200 4.550 0.001 0.000 0.286 8 Y C 2.581 178.430 175.900 -0.085 0.000 1.155 8 Y CA 1.636 59.644 58.100 -0.153 0.000 1.164 8 Y CB -0.250 38.078 38.460 -0.220 0.000 0.978 8 Y HN 0.143 nan 8.280 nan 0.000 0.513 9 A N 0.222 122.990 122.820 -0.086 0.000 1.892 9 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 9 A C 2.020 179.514 177.584 -0.151 0.000 1.188 9 A CA 2.200 54.182 52.037 -0.090 0.000 0.631 9 A CB -0.891 18.092 19.000 -0.028 0.000 0.822 9 A HN 0.683 nan 8.150 nan 0.000 0.447 10 Q N -1.419 118.311 119.800 -0.118 0.000 2.541 10 Q HA -0.033 4.307 4.340 -0.000 0.000 0.215 10 Q C 1.097 177.035 176.000 -0.104 0.000 0.977 10 Q CA 0.929 56.681 55.803 -0.084 0.000 0.934 10 Q CB -0.293 28.419 28.738 -0.045 0.000 0.988 10 Q HN 0.946 nan 8.270 nan 0.000 0.521 11 C N -4.393 114.779 119.300 -0.212 0.000 3.395 11 C HA 0.718 5.178 4.460 -0.000 0.000 0.264 11 C C 1.291 176.066 174.990 -0.357 0.000 2.141 11 C CA -0.525 58.370 59.018 -0.204 0.000 1.689 11 C CB -0.382 27.258 27.740 -0.166 0.000 3.416 11 C HN 0.216 nan 8.230 nan 0.000 0.432 12 A N 0.855 123.400 122.820 -0.458 0.000 2.278 12 A HA 0.523 4.843 4.320 -0.000 0.000 0.212 12 A C 1.971 179.405 177.584 -0.249 0.000 1.213 12 A CA 0.944 52.672 52.037 -0.515 0.000 0.840 12 A CB -0.709 17.995 19.000 -0.493 0.000 0.866 12 A HN 0.915 nan 8.150 nan 0.000 0.489 13 G N -1.496 107.169 108.800 -0.225 0.000 2.744 13 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.211 13 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.211 13 G C 1.091 175.804 174.900 -0.311 0.000 1.143 13 G CA 1.300 46.285 45.100 -0.192 0.000 0.788 13 G HN 0.522 nan 8.290 nan 0.000 0.534 14 C N -1.067 117.934 119.300 -0.498 0.000 2.598 14 C HA 0.234 4.694 4.460 -0.000 0.000 0.291 14 C C 2.177 176.850 174.990 -0.529 0.000 1.437 14 C CA 0.204 58.607 59.018 -1.024 0.000 1.864 14 C CB -0.623 26.248 27.740 -1.448 0.000 2.068 14 C HN 0.500 nan 8.230 nan 0.000 0.618 15 H N 0.668 119.649 119.070 -0.149 0.000 2.555 15 H HA 0.096 4.652 4.556 0.000 0.000 0.269 15 H C 0.032 175.383 175.328 0.039 0.000 0.988 15 H CA 0.975 57.033 56.048 0.017 0.000 1.178 15 H CB -0.004 29.812 29.762 0.089 0.000 1.373 15 H HN 0.542 nan 8.280 nan 0.000 0.588 16 Q N -0.628 119.233 119.800 0.102 0.000 3.043 16 Q HA -0.183 4.157 4.340 -0.000 0.000 0.026 16 Q C 0.908 177.046 176.000 0.229 0.000 1.654 16 Q CA 0.322 56.182 55.803 0.095 0.000 0.229 16 Q CB -0.488 28.287 28.738 0.062 0.000 2.065 16 Q HN 0.381 nan 8.270 nan 0.000 0.318 17 Q N 1.651 121.577 119.800 0.208 0.000 2.170 17 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 17 Q C 1.290 177.551 176.000 0.435 0.000 0.976 17 Q CA 2.538 58.559 55.803 0.364 0.000 0.858 17 Q CB -0.043 28.832 28.738 0.227 0.000 0.907 17 Q HN 0.627 nan 8.270 nan 0.000 0.433 18 N N -1.226 117.588 118.700 0.190 0.000 2.398 18 N HA 0.078 4.818 4.740 -0.000 0.000 0.188 18 N C 0.864 176.001 175.510 -0.621 0.000 1.122 18 N CA 0.825 53.886 53.050 0.019 0.000 0.866 18 N CB -0.199 38.270 38.487 -0.029 0.000 0.970 18 N HN 0.276 nan 8.380 nan 0.000 0.462 19 G N 0.149 108.613 108.800 -0.560 0.000 2.187 19 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.261 19 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.261 19 G C 0.621 175.146 174.900 -0.625 0.000 1.000 19 G CA 0.732 45.241 45.100 -0.984 0.000 0.718 19 G HN 0.543 nan 8.290 nan 0.000 0.519 20 Q N -0.345 119.240 119.800 -0.358 0.000 2.403 20 Q HA 0.399 4.739 4.340 -0.000 0.000 0.203 20 Q C 1.802 177.771 176.000 -0.053 0.000 0.932 20 Q CA 0.395 56.076 55.803 -0.203 0.000 0.945 20 Q CB 0.305 28.953 28.738 -0.150 0.000 1.045 20 Q HN 1.526 nan 8.270 nan 0.000 0.511 21 G N 1.506 110.319 108.800 0.021 0.000 2.697 21 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.240 21 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.240 21 G C -0.592 174.389 174.900 0.134 0.000 1.346 21 G CA -0.553 44.626 45.100 0.132 0.000 0.887 21 G HN 0.194 nan 8.290 nan 0.000 0.569 22 I N 1.191 121.874 120.570 0.188 0.000 2.468 22 I HA 0.332 4.502 4.170 -0.000 0.000 0.285 22 I C -2.260 173.914 176.117 0.094 0.000 1.039 22 I CA -2.100 59.274 61.300 0.124 0.000 1.074 22 I CB 1.550 39.631 38.000 0.135 0.000 1.228 22 I HN 0.163 nan 8.210 nan 0.000 0.436 23 P HA 0.100 nan 4.420 nan 0.000 0.260 23 P C 1.063 178.323 177.300 -0.067 0.000 1.172 23 P CA 1.066 64.185 63.100 0.032 0.000 0.760 23 P CB 0.547 32.239 31.700 -0.014 0.000 0.773 24 G N 2.705 111.377 108.800 -0.214 0.000 2.304 24 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.252 24 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.252 24 G C 0.955 175.704 174.900 -0.250 0.000 1.014 24 G CA 0.606 45.445 45.100 -0.435 0.000 0.619 24 G HN 0.707 nan 8.290 nan 0.000 0.525 25 A N -0.752 122.003 122.820 -0.108 0.000 1.983 25 A HA 0.758 5.078 4.320 -0.000 0.000 0.207 25 A C 0.387 177.736 177.584 -0.391 0.000 1.412 25 A CA 1.144 52.926 52.037 -0.426 0.000 0.750 25 A CB 0.348 18.819 19.000 -0.882 0.000 1.047 25 A HN 0.662 nan 8.150 nan 0.000 0.504 26 F N 1.113 121.165 119.950 0.171 0.000 2.460 26 F HA 0.495 5.022 4.527 -0.000 0.000 0.341 26 F C -2.604 173.150 175.800 -0.078 0.000 1.130 26 F CA -3.537 54.436 58.000 -0.044 0.000 0.962 26 F CB 1.377 40.253 39.000 -0.207 0.000 1.171 26 F HN -0.001 nan 8.300 nan 0.000 0.436 27 P HA 0.172 nan 4.420 nan 0.000 0.274 27 P C -2.673 174.635 177.300 0.013 0.000 1.231 27 P CA -1.541 61.273 63.100 -0.478 0.000 0.790 27 P CB 0.283 31.522 31.700 -0.767 0.000 0.951 28 P HA 0.126 nan 4.420 nan 0.000 0.271 28 P C 0.518 177.825 177.300 0.013 0.000 1.216 28 P CA 0.124 63.215 63.100 -0.016 0.000 0.776 28 P CB 0.969 32.640 31.700 -0.049 0.000 0.881 29 L N 1.609 122.788 121.223 -0.072 0.000 2.269 29 L HA 0.171 4.511 4.340 -0.000 0.000 0.200 29 L C 1.435 178.290 176.870 -0.026 0.000 1.069 29 L CA 0.266 55.077 54.840 -0.048 0.000 0.804 29 L CB -0.849 41.157 42.059 -0.088 0.000 0.987 29 L HN 0.325 nan 8.230 nan 0.000 0.468 30 A N 0.699 123.346 122.820 -0.290 0.000 2.566 30 A HA 0.315 4.635 4.320 -0.000 0.000 0.245 30 A C 1.423 178.998 177.584 -0.015 0.000 1.056 30 A CA 0.834 52.773 52.037 -0.163 0.000 0.757 30 A CB -0.568 18.089 19.000 -0.571 0.000 0.979 30 A HN 0.692 nan 8.150 nan 0.000 0.508 31 G N 1.247 110.087 108.800 0.066 0.000 2.220 31 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.269 31 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.269 31 G C 0.768 175.733 174.900 0.108 0.000 0.977 31 G CA 1.559 46.696 45.100 0.062 0.000 0.634 31 G HN 1.599 nan 8.290 nan 0.000 0.539 32 H N -0.526 118.541 119.070 -0.004 0.000 2.788 32 H HA 0.457 5.013 4.556 -0.000 0.000 0.262 32 H C 2.365 177.703 175.328 0.016 0.000 0.968 32 H CA 1.311 57.360 56.048 0.002 0.000 1.218 32 H CB 0.100 29.855 29.762 -0.012 0.000 1.443 32 H HN 0.185 nan 8.280 nan 0.000 0.478 33 V N 1.019 120.881 119.914 -0.087 0.000 2.392 33 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 33 V C 2.651 178.682 176.094 -0.105 0.000 1.059 33 V CA 1.819 64.046 62.300 -0.123 0.000 1.051 33 V CB -1.227 30.573 31.823 -0.038 0.000 0.658 33 V HN 0.639 nan 8.190 nan 0.000 0.455 34 A N -0.437 122.340 122.820 -0.071 0.000 1.933 34 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 34 A C 2.159 179.717 177.584 -0.043 0.000 1.175 34 A CA 1.849 53.848 52.037 -0.064 0.000 0.628 34 A CB -0.442 18.531 19.000 -0.045 0.000 0.814 34 A HN 0.644 nan 8.150 nan 0.000 0.444 35 E N -0.417 119.758 120.200 -0.041 0.000 2.110 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 35 E C 1.811 178.385 176.600 -0.044 0.000 0.988 35 E CA 1.278 57.670 56.400 -0.014 0.000 0.804 35 E CB -0.256 29.482 29.700 0.065 0.000 0.745 35 E HN 0.730 nan 8.360 nan 0.000 0.458 36 I N 0.708 121.209 120.570 -0.114 0.000 2.277 36 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 36 I C 2.239 178.369 176.117 0.022 0.000 1.094 36 I CA 0.705 61.974 61.300 -0.051 0.000 1.393 36 I CB -0.087 37.881 38.000 -0.053 0.000 1.078 36 I HN 0.074 nan 8.210 nan 0.000 0.417 37 L N 0.717 121.956 121.223 0.027 0.000 2.187 37 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 37 L C 2.638 179.535 176.870 0.044 0.000 1.100 37 L CA 1.078 55.957 54.840 0.065 0.000 0.765 37 L CB -0.613 41.474 42.059 0.047 0.000 0.904 37 L HN 0.256 nan 8.230 nan 0.000 0.437 38 A N -1.090 121.741 122.820 0.019 0.000 2.168 38 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 38 A C 0.948 178.543 177.584 0.018 0.000 1.152 38 A CA 0.773 52.820 52.037 0.017 0.000 0.716 38 A CB -0.145 18.860 19.000 0.008 0.000 0.794 38 A HN 0.057 nan 8.150 nan 0.000 0.465 39 K N 1.132 121.544 120.400 0.020 0.000 2.143 39 K HA 0.204 4.524 4.320 -0.000 0.000 0.272 39 K C -0.113 176.502 176.600 0.025 0.000 1.001 39 K CA -0.441 55.855 56.287 0.015 0.000 0.915 39 K CB 0.769 33.270 32.500 0.002 0.000 1.047 39 K HN 0.437 nan 8.250 nan 0.000 0.458 40 E N 0.543 120.755 120.200 0.019 0.000 2.498 40 E HA 0.033 4.383 4.350 -0.000 0.000 0.252 40 E C 0.462 177.082 176.600 0.034 0.000 1.025 40 E CA 0.774 57.188 56.400 0.023 0.000 0.938 40 E CB -0.099 29.611 29.700 0.016 0.000 0.947 40 E HN 0.787 nan 8.360 nan 0.000 0.478 41 G N 3.040 111.870 108.800 0.051 0.000 2.176 41 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.232 41 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.232 41 G C 0.853 175.828 174.900 0.125 0.000 0.986 41 G CA 0.225 45.372 45.100 0.078 0.000 0.643 41 G HN 0.747 nan 8.290 nan 0.000 0.522 42 G N 1.040 109.908 108.800 0.114 0.000 2.418 42 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 42 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 42 G C 1.706 176.751 174.900 0.242 0.000 1.158 42 G CA 1.698 46.898 45.100 0.168 0.000 0.771 42 G HN 0.957 nan 8.290 nan 0.000 0.545 43 R N 0.391 121.012 120.500 0.202 0.000 2.092 43 R HA 0.081 4.421 4.340 -0.000 0.000 0.231 43 R C 2.055 178.548 176.300 0.322 0.000 1.119 43 R CA 1.578 57.857 56.100 0.299 0.000 0.970 43 R CB -0.410 29.940 30.300 0.083 0.000 0.864 43 R HN 0.235 nan 8.270 nan 0.000 0.440 44 E N 0.716 121.045 120.200 0.216 0.000 2.077 44 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 44 E C 1.658 178.369 176.600 0.186 0.000 0.989 44 E CA 1.449 57.960 56.400 0.184 0.000 0.800 44 E CB -0.496 29.293 29.700 0.147 0.000 0.746 44 E HN 0.444 nan 8.360 nan 0.000 0.452 45 Y N 1.029 121.393 120.300 0.106 0.000 2.128 45 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 45 Y C 1.735 177.679 175.900 0.074 0.000 1.154 45 Y CA 1.537 59.690 58.100 0.088 0.000 1.149 45 Y CB -0.305 38.198 38.460 0.071 0.000 0.976 45 Y HN -0.012 nan 8.280 nan 0.000 0.505 46 L N -0.383 120.788 121.223 -0.085 0.000 2.083 46 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 46 L C 2.460 179.183 176.870 -0.245 0.000 1.083 46 L CA 1.561 56.271 54.840 -0.217 0.000 0.752 46 L CB -0.577 41.455 42.059 -0.044 0.000 0.899 46 L HN 0.275 nan 8.230 nan 0.000 0.433 47 I N -0.443 120.053 120.570 -0.123 0.000 2.226 47 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 47 I C 2.387 178.414 176.117 -0.151 0.000 1.100 47 I CA 1.267 62.489 61.300 -0.129 0.000 1.374 47 I CB -0.231 37.763 38.000 -0.011 0.000 1.057 47 I HN 0.208 nan 8.210 nan 0.000 0.413 48 L N -0.153 121.011 121.223 -0.098 0.000 2.083 48 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 48 L C 2.600 179.415 176.870 -0.093 0.000 1.083 48 L CA 0.925 55.753 54.840 -0.019 0.000 0.752 48 L CB -0.635 41.499 42.059 0.125 0.000 0.899 48 L HN 0.095 nan 8.230 nan 0.000 0.433 49 V N -0.175 119.587 119.914 -0.254 0.000 2.332 49 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 49 V C 2.430 178.469 176.094 -0.093 0.000 1.055 49 V CA 1.392 63.575 62.300 -0.196 0.000 1.038 49 V CB -0.371 31.256 31.823 -0.327 0.000 0.651 49 V HN 0.331 nan 8.190 nan 0.000 0.450 50 L N -0.957 120.177 121.223 -0.149 0.000 2.109 50 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 50 L C 2.280 179.099 176.870 -0.084 0.000 1.086 50 L CA 1.791 56.576 54.840 -0.090 0.000 0.760 50 L CB -0.846 41.117 42.059 -0.159 0.000 0.910 50 L HN 0.341 nan 8.230 nan 0.000 0.437 51 L N -1.981 119.072 121.223 -0.282 0.000 2.109 51 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 51 L C 1.730 178.279 176.870 -0.535 0.000 1.086 51 L CA 1.229 55.725 54.840 -0.573 0.000 0.760 51 L CB -0.200 41.169 42.059 -1.149 0.000 0.910 51 L HN 0.230 nan 8.230 nan 0.000 0.437 52 Y N -1.284 119.035 120.300 0.033 0.000 2.471 52 Y HA 0.449 4.999 4.550 -0.000 0.000 0.249 52 Y C 1.176 177.102 175.900 0.043 0.000 1.116 52 Y CA -0.067 58.052 58.100 0.031 0.000 1.240 52 Y CB 0.096 38.572 38.460 0.027 0.000 1.251 52 Y HN 0.115 nan 8.280 nan 0.000 0.527 53 G N 1.182 110.077 108.800 0.159 0.000 2.725 53 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.220 53 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.220 53 G C -1.633 173.350 174.900 0.139 0.000 1.357 53 G CA -0.351 44.837 45.100 0.147 0.000 0.866 53 G HN 0.266 nan 8.290 nan 0.000 0.548 54 L N -0.136 121.170 121.223 0.138 0.000 2.556 54 L HA 0.829 5.169 4.340 -0.000 0.000 0.257 54 L C -0.425 176.526 176.870 0.136 0.000 0.955 54 L CA 0.119 55.047 54.840 0.147 0.000 0.850 54 L CB 1.944 44.100 42.059 0.162 0.000 1.398 54 L HN 1.479 nan 8.230 nan 0.000 0.412 55 Q N 3.045 122.923 119.800 0.130 0.000 2.590 55 Q HA 0.874 5.214 4.340 -0.000 0.000 0.295 55 Q C -0.558 175.508 176.000 0.111 0.000 0.973 55 Q CA -0.615 55.256 55.803 0.113 0.000 0.768 55 Q CB 2.282 31.074 28.738 0.090 0.000 1.479 55 Q HN 1.481 nan 8.270 nan 0.000 0.419 56 G N 0.531 109.390 108.800 0.098 0.000 2.570 56 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 56 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 56 G C -1.357 173.601 174.900 0.097 0.000 1.257 56 G CA -0.351 44.801 45.100 0.088 0.000 0.846 56 G HN 0.852 nan 8.290 nan 0.000 0.627 57 Q N -0.153 119.694 119.800 0.079 0.000 2.297 57 Q HA 0.587 4.927 4.340 -0.000 0.000 0.267 57 Q C 0.687 176.745 176.000 0.096 0.000 1.006 57 Q CA -0.126 55.727 55.803 0.083 0.000 0.896 57 Q CB 0.398 29.168 28.738 0.053 0.000 1.186 57 Q HN 1.156 nan 8.270 nan 0.000 0.392 58 I N -0.522 120.128 120.570 0.133 0.000 3.074 58 I HA 0.659 4.829 4.170 -0.000 0.000 0.310 58 I C -1.304 174.914 176.117 0.169 0.000 1.153 58 I CA -1.173 60.209 61.300 0.138 0.000 0.993 58 I CB 2.418 40.509 38.000 0.152 0.000 1.237 58 I HN 0.631 nan 8.210 nan 0.000 0.443 59 E N 2.400 122.681 120.200 0.135 0.000 2.199 59 E HA 0.702 5.052 4.350 -0.000 0.000 0.269 59 E C -1.838 174.829 176.600 0.111 0.000 0.899 59 E CA -0.806 55.673 56.400 0.132 0.000 0.772 59 E CB 2.404 32.145 29.700 0.069 0.000 1.155 59 E HN 0.571 nan 8.360 nan 0.000 0.408 60 V N 5.690 125.680 119.914 0.127 0.000 2.569 60 V HA 0.241 4.361 4.120 -0.000 0.000 0.301 60 V C -0.366 175.720 176.094 -0.014 0.000 1.044 60 V CA -0.969 61.282 62.300 -0.082 0.000 0.874 60 V CB 1.708 33.316 31.823 -0.358 0.000 1.002 60 V HN 0.829 nan 8.190 nan 0.000 0.424 61 K N 3.448 123.817 120.400 -0.052 0.000 3.077 61 K HA -0.259 4.061 4.320 -0.000 0.000 0.264 61 K C 1.138 177.746 176.600 0.012 0.000 1.008 61 K CA 0.902 57.184 56.287 -0.008 0.000 0.740 61 K CB -1.515 30.975 32.500 -0.017 0.000 1.273 61 K HN 1.796 nan 8.250 nan 0.000 0.477 62 G N -0.562 108.248 108.800 0.017 0.000 2.179 62 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 62 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 62 G C 0.163 175.057 174.900 -0.008 0.000 0.977 62 G CA 0.706 45.810 45.100 0.007 0.000 0.641 62 G HN 0.337 nan 8.290 nan 0.000 0.533 63 M N -0.002 119.598 119.600 -0.000 0.000 2.363 63 M HA 0.459 4.939 4.480 -0.000 0.000 0.343 63 M C 0.324 176.543 176.300 -0.136 0.000 1.165 63 M CA -0.557 54.685 55.300 -0.096 0.000 1.046 63 M CB 1.769 34.280 32.600 -0.150 0.000 1.648 63 M HN 0.042 nan 8.290 nan 0.000 0.452 64 K N 1.705 121.965 120.400 -0.232 0.000 2.249 64 K HA 0.373 4.693 4.320 -0.000 0.000 0.280 64 K C -1.695 174.639 176.600 -0.443 0.000 1.033 64 K CA 0.114 56.291 56.287 -0.184 0.000 0.946 64 K CB 0.774 33.202 32.500 -0.120 0.000 1.005 64 K HN 0.370 nan 8.250 nan 0.000 0.469 65 Y N 1.354 121.648 120.300 -0.009 0.000 2.485 65 Y HA 0.318 4.868 4.550 -0.000 0.000 0.345 65 Y C 0.179 176.086 175.900 0.011 0.000 0.998 65 Y CA -0.958 57.140 58.100 -0.004 0.000 1.059 65 Y CB 1.817 40.289 38.460 0.020 0.000 1.234 65 Y HN 0.521 nan 8.280 nan 0.000 0.461 66 N N 0.948 119.731 118.700 0.138 0.000 2.673 66 N HA 0.322 5.062 4.740 -0.000 0.000 0.265 66 N C -0.679 174.887 175.510 0.093 0.000 1.709 66 N CA -0.050 53.057 53.050 0.096 0.000 0.792 66 N CB 0.395 38.907 38.487 0.043 0.000 1.286 66 N HN 0.914 nan 8.380 nan 0.000 0.506 67 G N -0.766 108.115 108.800 0.134 0.000 3.075 67 G HA2 0.689 4.649 3.960 -0.000 0.000 0.253 67 G HA3 0.689 4.649 3.960 -0.000 0.000 0.253 67 G C -0.947 174.031 174.900 0.131 0.000 1.353 67 G CA -0.470 44.705 45.100 0.126 0.000 1.051 67 G HN 0.339 nan 8.290 nan 0.000 0.553 68 V N -2.810 117.187 119.914 0.139 0.000 2.789 68 V HA 0.836 4.956 4.120 -0.000 0.000 0.311 68 V C -0.518 175.665 176.094 0.148 0.000 1.073 68 V CA -0.936 61.441 62.300 0.128 0.000 0.921 68 V CB 1.679 33.560 31.823 0.098 0.000 1.009 68 V HN 0.881 nan 8.190 nan 0.000 0.426 69 M N 3.280 122.968 119.600 0.148 0.000 2.395 69 M HA 0.633 5.113 4.480 -0.000 0.000 0.307 69 M C -0.285 176.103 176.300 0.146 0.000 1.091 69 M CA -0.133 55.268 55.300 0.169 0.000 0.919 69 M CB 2.269 34.993 32.600 0.206 0.000 1.662 69 M HN 0.897 nan 8.290 nan 0.000 0.440 70 S N 1.841 117.615 115.700 0.123 0.000 2.603 70 S HA 0.198 4.668 4.470 -0.000 0.000 0.268 70 S C -0.132 174.501 174.600 0.054 0.000 1.317 70 S CA -0.537 57.673 58.200 0.016 0.000 1.012 70 S CB 1.307 64.420 63.200 -0.146 0.000 0.926 70 S HN 0.766 nan 8.310 nan 0.000 0.539 71 S N -0.027 115.666 115.700 -0.012 0.000 2.568 71 S HA 0.195 4.665 4.470 -0.000 0.000 0.282 71 S C -0.458 174.035 174.600 -0.178 0.000 1.338 71 S CA -0.162 58.045 58.200 0.010 0.000 1.045 71 S CB -0.257 62.951 63.200 0.012 0.000 0.873 71 S HN 0.507 nan 8.310 nan 0.000 0.516 72 F N 2.637 122.552 119.950 -0.060 0.000 2.850 72 F HA 0.434 4.961 4.527 0.000 0.000 0.329 72 F C 1.470 177.220 175.800 -0.083 0.000 1.182 72 F CA -0.264 57.698 58.000 -0.064 0.000 1.270 72 F CB -0.217 38.745 39.000 -0.064 0.000 0.979 72 F HN 0.742 nan 8.300 nan 0.000 0.506 73 A N 0.121 122.938 122.820 -0.004 0.000 2.172 73 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 73 A C 2.321 179.895 177.584 -0.018 0.000 1.154 73 A CA 1.101 53.114 52.037 -0.040 0.000 0.701 73 A CB -0.328 18.638 19.000 -0.057 0.000 0.789 73 A HN 0.465 nan 8.150 nan 0.000 0.465 74 Q N 0.212 120.003 119.800 -0.015 0.000 2.364 74 Q HA 0.011 4.351 4.340 -0.000 0.000 0.207 74 Q C 0.436 176.442 176.000 0.010 0.000 0.970 74 Q CA 0.472 56.269 55.803 -0.011 0.000 0.888 74 Q CB -0.759 27.962 28.738 -0.029 0.000 0.951 74 Q HN 0.578 nan 8.270 nan 0.000 0.469 75 L N 2.308 123.551 121.223 0.034 0.000 2.426 75 L HA 0.156 4.496 4.340 -0.000 0.000 0.271 75 L C 0.569 177.440 176.870 0.002 0.000 1.169 75 L CA -0.191 54.666 54.840 0.027 0.000 0.836 75 L CB 0.490 42.574 42.059 0.041 0.000 1.112 75 L HN -0.009 nan 8.230 nan 0.000 0.465 76 K N 1.362 121.761 120.400 -0.002 0.000 2.149 76 K HA 0.036 4.356 4.320 -0.000 0.000 0.245 76 K C 0.539 177.131 176.600 -0.013 0.000 1.024 76 K CA -0.758 55.525 56.287 -0.007 0.000 0.899 76 K CB 0.588 33.086 32.500 -0.004 0.000 1.038 76 K HN 0.454 nan 8.250 nan 0.000 0.496 77 D N 1.789 122.182 120.400 -0.011 0.000 2.133 77 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 77 D C 1.435 177.730 176.300 -0.009 0.000 0.997 77 D CA 1.691 55.684 54.000 -0.012 0.000 0.840 77 D CB 0.020 40.819 40.800 -0.002 0.000 0.947 77 D HN 0.492 nan 8.370 nan 0.000 0.452 78 E N 0.735 120.933 120.200 -0.004 0.000 2.150 78 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 78 E C 1.962 178.557 176.600 -0.008 0.000 0.985 78 E CA 0.739 57.139 56.400 -0.001 0.000 0.814 78 E CB -0.157 29.543 29.700 0.000 0.000 0.752 78 E HN 0.431 nan 8.360 nan 0.000 0.466 79 E N 0.420 120.612 120.200 -0.013 0.000 2.107 79 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 79 E C 2.044 178.621 176.600 -0.038 0.000 0.982 79 E CA 0.621 57.010 56.400 -0.019 0.000 0.809 79 E CB -0.059 29.635 29.700 -0.011 0.000 0.756 79 E HN 0.256 nan 8.360 nan 0.000 0.459 80 I N 1.314 121.856 120.570 -0.048 0.000 2.226 80 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 80 I C 2.576 178.621 176.117 -0.120 0.000 1.100 80 I CA 0.878 62.123 61.300 -0.091 0.000 1.374 80 I CB -0.320 37.622 38.000 -0.098 0.000 1.057 80 I HN 0.084 nan 8.210 nan 0.000 0.413 81 A N 0.855 123.638 122.820 -0.063 0.000 1.908 81 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 81 A C 2.533 180.109 177.584 -0.014 0.000 1.181 81 A CA 2.132 54.159 52.037 -0.016 0.000 0.627 81 A CB -0.868 18.166 19.000 0.057 0.000 0.818 81 A HN 0.454 nan 8.150 nan 0.000 0.445 82 A N -0.299 122.514 122.820 -0.013 0.000 1.898 82 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 82 A C 2.379 179.955 177.584 -0.014 0.000 1.181 82 A CA 2.100 54.137 52.037 0.001 0.000 0.620 82 A CB -1.191 17.805 19.000 -0.006 0.000 0.819 82 A HN 1.256 nan 8.150 nan 0.000 0.442 83 V N -1.201 118.683 119.914 -0.050 0.000 2.548 83 V HA -0.124 3.996 4.120 -0.000 0.000 0.249 83 V C 2.127 178.171 176.094 -0.084 0.000 1.055 83 V CA 1.924 64.203 62.300 -0.035 0.000 1.065 83 V CB -0.667 31.133 31.823 -0.038 0.000 0.681 83 V HN 0.455 nan 8.190 nan 0.000 0.462 84 L N 0.604 121.697 121.223 -0.216 0.000 2.093 84 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 84 L C 2.723 179.518 176.870 -0.125 0.000 1.085 84 L CA 1.741 56.340 54.840 -0.403 0.000 0.755 84 L CB -0.876 40.512 42.059 -1.120 0.000 0.904 84 L HN 0.356 nan 8.230 nan 0.000 0.435 85 N N -0.648 118.088 118.700 0.060 0.000 2.166 85 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 85 N C 1.794 177.312 175.510 0.014 0.000 1.019 85 N CA 1.262 54.432 53.050 0.201 0.000 0.856 85 N CB -0.334 38.272 38.487 0.199 0.000 0.993 85 N HN 0.422 nan 8.380 nan 0.000 0.426 86 H N 1.687 120.669 119.070 -0.148 0.000 2.293 86 H HA -0.023 4.533 4.556 0.000 0.000 0.300 86 H C 2.149 177.171 175.328 -0.510 0.000 1.082 86 H CA 1.943 57.805 56.048 -0.310 0.000 1.308 86 H CB -0.305 29.279 29.762 -0.297 0.000 1.375 86 H HN 0.313 nan 8.280 nan 0.000 0.495 87 I N -1.906 118.405 120.570 -0.433 0.000 2.676 87 I HA 0.049 4.219 4.170 -0.000 0.000 0.259 87 I C 2.225 178.157 176.117 -0.307 0.000 1.194 87 I CA 1.323 62.344 61.300 -0.465 0.000 1.473 87 I CB -0.385 37.549 38.000 -0.110 0.000 1.096 87 I HN 0.288 nan 8.210 nan 0.000 0.443 88 A N 1.479 124.164 122.820 -0.226 0.000 2.119 88 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 88 A C 2.273 179.662 177.584 -0.326 0.000 1.152 88 A CA 1.650 53.555 52.037 -0.221 0.000 0.708 88 A CB -0.732 18.183 19.000 -0.143 0.000 0.805 88 A HN 0.646 nan 8.150 nan 0.000 0.460 89 T N -4.998 109.327 114.554 -0.381 0.000 2.964 89 T HA 0.425 4.775 4.350 -0.000 0.000 0.249 89 T C 1.872 176.281 174.700 -0.485 0.000 1.000 89 T CA 0.902 62.792 62.100 -0.350 0.000 0.992 89 T CB -0.192 68.542 68.868 -0.223 0.000 1.087 89 T HN 0.379 nan 8.240 nan 0.000 0.489 90 A N 1.066 123.339 122.820 -0.912 0.000 2.019 90 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 90 A C 1.616 178.633 177.584 -0.945 0.000 1.164 90 A CA 0.742 52.070 52.037 -1.182 0.000 0.644 90 A CB -0.829 16.861 19.000 -2.182 0.000 0.805 90 A HN 0.760 nan 8.150 nan 0.000 0.449 91 W N -1.579 119.588 121.300 -0.221 0.000 2.818 91 W HA 0.436 5.095 4.660 -0.001 0.000 0.403 91 W C 1.140 177.589 176.519 -0.117 0.000 0.991 91 W CA -0.004 57.255 57.345 -0.143 0.000 1.925 91 W CB -0.710 28.672 29.460 -0.130 0.000 1.166 91 W HN 0.595 nan 8.180 nan 0.000 0.605 92 G N 1.264 110.042 108.800 -0.036 0.000 2.136 92 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.242 92 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.242 92 G C 0.570 175.431 174.900 -0.065 0.000 0.989 92 G CA 0.717 45.787 45.100 -0.051 0.000 0.682 92 G HN 0.234 nan 8.290 nan 0.000 0.522 93 D N 0.359 120.710 120.400 -0.081 0.000 2.144 93 D HA 0.234 4.874 4.640 -0.000 0.000 0.200 93 D C 2.660 178.843 176.300 -0.194 0.000 0.978 93 D CA 1.726 55.667 54.000 -0.099 0.000 0.833 93 D CB -0.171 40.582 40.800 -0.079 0.000 0.961 93 D HN 0.651 nan 8.370 nan 0.000 0.470 94 A N 0.488 123.115 122.820 -0.321 0.000 2.067 94 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 94 A C 1.795 179.252 177.584 -0.212 0.000 1.158 94 A CA 0.983 52.736 52.037 -0.473 0.000 0.661 94 A CB -0.276 18.268 19.000 -0.760 0.000 0.801 94 A HN 0.089 nan 8.150 nan 0.000 0.452 95 K N -0.412 119.909 120.400 -0.133 0.000 2.442 95 K HA -0.086 4.234 4.320 -0.000 0.000 0.198 95 K C 1.092 177.664 176.600 -0.046 0.000 1.042 95 K CA 1.190 57.439 56.287 -0.064 0.000 0.958 95 K CB 0.001 32.472 32.500 -0.049 0.000 0.766 95 K HN 0.407 nan 8.250 nan 0.000 0.474 96 K N 0.174 120.538 120.400 -0.060 0.000 2.367 96 K HA 0.022 4.342 4.320 -0.000 0.000 0.194 96 K C 0.298 176.880 176.600 -0.029 0.000 1.027 96 K CA 0.043 56.309 56.287 -0.036 0.000 1.075 96 K CB 0.860 33.342 32.500 -0.030 0.000 0.845 96 K HN -0.027 nan 8.250 nan 0.000 0.529 97 V N -0.938 118.953 119.914 -0.039 0.000 2.448 97 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 97 V C -0.464 175.652 176.094 0.036 0.000 1.025 97 V CA -1.189 61.111 62.300 -0.000 0.000 0.859 97 V CB 1.522 33.347 31.823 0.004 0.000 0.988 97 V HN -0.082 nan 8.190 nan 0.000 0.431 98 K N 3.235 123.653 120.400 0.030 0.000 2.382 98 K HA 0.362 4.682 4.320 -0.000 0.000 0.275 98 K C 1.304 177.932 176.600 0.046 0.000 1.009 98 K CA 1.037 57.344 56.287 0.033 0.000 0.970 98 K CB 0.896 33.407 32.500 0.017 0.000 0.934 98 K HN 1.684 nan 8.250 nan 0.000 0.479 99 G N 2.997 111.823 108.800 0.042 0.000 2.155 99 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 99 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 99 G C 0.087 175.001 174.900 0.024 0.000 0.983 99 G CA 0.257 45.369 45.100 0.020 0.000 0.676 99 G HN 0.599 nan 8.290 nan 0.000 0.528 100 F N 1.601 121.508 119.950 -0.071 0.000 2.572 100 F HA 0.539 5.065 4.527 -0.001 0.000 0.370 100 F C 0.600 176.336 175.800 -0.107 0.000 1.103 100 F CA 0.169 58.107 58.000 -0.104 0.000 1.286 100 F CB 0.527 39.469 39.000 -0.096 0.000 1.105 100 F HN 0.106 nan 8.300 nan 0.000 0.583 101 K N 7.055 126.867 120.400 -0.980 0.000 2.316 101 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 101 K C -2.586 173.183 176.600 -1.386 0.000 0.934 101 K CA -1.927 53.843 56.287 -0.863 0.000 0.802 101 K CB 1.625 33.838 32.500 -0.478 0.000 1.171 101 K HN 0.336 nan 8.250 nan 0.000 0.426 102 P HA -0.058 nan 4.420 nan 0.000 0.266 102 P C -0.765 176.315 177.300 -0.367 0.000 1.193 102 P CA 0.093 62.934 63.100 -0.432 0.000 0.770 102 P CB 0.296 31.929 31.700 -0.112 0.000 0.836 103 F N 0.853 120.721 119.950 -0.135 0.000 2.518 103 F HA 0.214 4.741 4.527 0.001 0.000 0.359 103 F C 1.512 177.274 175.800 -0.063 0.000 1.118 103 F CA 0.817 58.773 58.000 -0.072 0.000 1.287 103 F CB 0.076 39.077 39.000 0.002 0.000 1.132 103 F HN 0.212 nan 8.300 nan 0.000 0.587 104 T N -0.540 114.085 114.554 0.119 0.000 2.907 104 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 104 T C 0.624 175.359 174.700 0.058 0.000 1.043 104 T CA -0.470 61.661 62.100 0.053 0.000 1.003 104 T CB 1.768 70.634 68.868 -0.003 0.000 1.084 104 T HN 0.636 nan 8.240 nan 0.000 0.483 105 A N 0.961 123.801 122.820 0.033 0.000 1.940 105 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 105 A C 2.163 179.760 177.584 0.023 0.000 1.176 105 A CA 1.253 53.304 52.037 0.024 0.000 0.631 105 A CB -0.787 18.221 19.000 0.012 0.000 0.814 105 A HN 0.869 nan 8.150 nan 0.000 0.446 106 E N 0.056 120.267 120.200 0.018 0.000 2.150 106 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 106 E C 1.856 178.471 176.600 0.026 0.000 0.985 106 E CA 1.187 57.597 56.400 0.016 0.000 0.814 106 E CB -0.319 29.385 29.700 0.007 0.000 0.752 106 E HN 0.785 nan 8.360 nan 0.000 0.466 107 E N 0.264 120.486 120.200 0.037 0.000 2.110 107 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 107 E C 2.165 178.800 176.600 0.059 0.000 0.988 107 E CA 1.141 57.574 56.400 0.055 0.000 0.804 107 E CB 0.097 29.852 29.700 0.091 0.000 0.745 107 E HN 0.049 nan 8.360 nan 0.000 0.458 108 V N 1.385 121.328 119.914 0.049 0.000 2.379 108 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 108 V C 2.334 178.438 176.094 0.016 0.000 1.044 108 V CA 1.607 63.919 62.300 0.020 0.000 1.036 108 V CB -0.426 31.394 31.823 -0.005 0.000 0.664 108 V HN 0.181 nan 8.190 nan 0.000 0.453 109 K N 0.860 121.273 120.400 0.020 0.000 2.044 109 K HA -0.298 4.022 4.320 -0.000 0.000 0.210 109 K C 2.285 178.907 176.600 0.035 0.000 1.049 109 K CA 2.228 58.529 56.287 0.022 0.000 0.927 109 K CB -0.209 32.303 32.500 0.019 0.000 0.713 109 K HN 0.421 nan 8.250 nan 0.000 0.443 110 K N 0.607 121.031 120.400 0.039 0.000 2.063 110 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 110 K C 1.983 178.624 176.600 0.067 0.000 1.048 110 K CA 1.434 57.749 56.287 0.047 0.000 0.928 110 K CB -0.043 32.482 32.500 0.041 0.000 0.713 110 K HN 0.198 nan 8.250 nan 0.000 0.442 111 L N 0.131 121.400 121.223 0.077 0.000 2.341 111 L HA 0.044 4.384 4.340 -0.000 0.000 0.214 111 L C 2.608 179.585 176.870 0.178 0.000 1.115 111 L CA 0.342 55.256 54.840 0.123 0.000 0.820 111 L CB -0.222 41.906 42.059 0.115 0.000 0.944 111 L HN 0.189 nan 8.230 nan 0.000 0.452 112 R N 0.769 121.334 120.500 0.109 0.000 2.237 112 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 112 R C 2.020 178.420 176.300 0.167 0.000 1.080 112 R CA 0.974 57.155 56.100 0.135 0.000 0.995 112 R CB -0.003 30.322 30.300 0.042 0.000 0.875 112 R HN 0.310 nan 8.270 nan 0.000 0.462 113 A N 0.388 123.278 122.820 0.117 0.000 2.206 113 A HA -0.027 4.293 4.320 -0.000 0.000 0.211 113 A C 0.764 178.394 177.584 0.076 0.000 1.158 113 A CA 0.515 52.601 52.037 0.083 0.000 0.761 113 A CB 0.079 19.113 19.000 0.058 0.000 0.801 113 A HN 0.140 nan 8.150 nan 0.000 0.473 114 K N 0.652 121.111 120.400 0.098 0.000 2.626 114 K HA 0.237 4.557 4.320 -0.000 0.000 0.223 114 K C -0.704 175.871 176.600 -0.042 0.000 0.992 114 K CA -0.477 55.832 56.287 0.036 0.000 1.024 114 K CB 0.529 33.046 32.500 0.028 0.000 1.225 114 K HN 0.215 nan 8.250 nan 0.000 0.498 115 K N 4.893 125.230 120.400 -0.105 0.000 2.401 115 K HA 0.188 4.508 4.320 -0.000 0.000 0.278 115 K C -0.833 175.414 176.600 -0.587 0.000 1.018 115 K CA -0.097 55.960 56.287 -0.384 0.000 0.981 115 K CB 0.502 32.925 32.500 -0.129 0.000 0.933 115 K HN 0.480 nan 8.250 nan 0.000 0.477 116 L N 2.868 123.387 121.223 -1.172 0.000 2.323 116 L HA 0.416 4.756 4.340 -0.000 0.000 0.265 116 L C 0.326 176.957 176.870 -0.398 0.000 1.012 116 L CA -1.215 53.250 54.840 -0.624 0.000 0.820 116 L CB 2.015 43.810 42.059 -0.441 0.000 1.334 116 L HN 0.805 nan 8.230 nan 0.000 0.427 117 T N -2.848 111.613 114.554 -0.154 0.000 2.899 117 T HA 0.288 4.638 4.350 -0.000 0.000 0.284 117 T C -2.060 172.659 174.700 0.032 0.000 1.004 117 T CA -1.754 60.324 62.100 -0.037 0.000 1.043 117 T CB 1.429 70.288 68.868 -0.016 0.000 1.013 117 T HN 0.311 nan 8.240 nan 0.000 0.518 118 P HA -0.138 nan 4.420 nan 0.000 0.217 118 P C 1.643 178.998 177.300 0.092 0.000 1.148 118 P CA 1.003 64.164 63.100 0.102 0.000 0.828 118 P CB 0.084 31.841 31.700 0.094 0.000 0.783 119 Q N -0.071 119.767 119.800 0.064 0.000 2.119 119 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 119 Q C 2.215 178.252 176.000 0.061 0.000 0.972 119 Q CA 1.674 57.513 55.803 0.060 0.000 0.847 119 Q CB -0.745 28.017 28.738 0.041 0.000 0.903 119 Q HN 0.276 nan 8.270 nan 0.000 0.433 120 Q N -1.016 118.811 119.800 0.045 0.000 2.167 120 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 120 Q C 2.026 178.080 176.000 0.090 0.000 0.970 120 Q CA 1.438 57.267 55.803 0.044 0.000 0.855 120 Q CB 0.113 28.851 28.738 -0.001 0.000 0.911 120 Q HN 0.263 nan 8.270 nan 0.000 0.438 121 V N 0.983 120.973 119.914 0.125 0.000 2.407 121 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 121 V C 2.140 178.390 176.094 0.260 0.000 1.055 121 V CA 1.385 63.814 62.300 0.215 0.000 1.049 121 V CB -0.506 31.443 31.823 0.210 0.000 0.662 121 V HN 0.328 nan 8.190 nan 0.000 0.455 122 L N 1.087 122.421 121.223 0.185 0.000 2.042 122 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 122 L C 2.453 179.381 176.870 0.097 0.000 1.076 122 L CA 2.418 57.348 54.840 0.151 0.000 0.749 122 L CB -0.893 41.232 42.059 0.111 0.000 0.893 122 L HN 0.225 nan 8.230 nan 0.000 0.432 123 A N -1.012 121.858 122.820 0.082 0.000 1.972 123 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 123 A C 2.123 179.735 177.584 0.047 0.000 1.169 123 A CA 1.609 53.677 52.037 0.052 0.000 0.635 123 A CB -0.522 18.505 19.000 0.045 0.000 0.810 123 A HN 0.545 nan 8.150 nan 0.000 0.446 124 E N -0.338 119.916 120.200 0.090 0.000 2.106 124 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 124 E C 2.117 178.693 176.600 -0.040 0.000 0.984 124 E CA 0.930 57.386 56.400 0.092 0.000 0.806 124 E CB -0.389 29.439 29.700 0.215 0.000 0.750 124 E HN 0.687 nan 8.360 nan 0.000 0.458 125 R N 1.318 121.737 120.500 -0.135 0.000 2.091 125 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 125 R C 2.106 178.268 176.300 -0.230 0.000 1.136 125 R CA 1.539 57.347 56.100 -0.488 0.000 0.959 125 R CB 0.053 30.134 30.300 -0.364 0.000 0.856 125 R HN 0.029 nan 8.270 nan 0.000 0.437 126 K N 0.212 120.557 120.400 -0.092 0.000 2.147 126 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 126 K C 1.970 178.543 176.600 -0.044 0.000 1.049 126 K CA 1.395 57.653 56.287 -0.048 0.000 0.936 126 K CB 0.009 32.502 32.500 -0.011 0.000 0.722 126 K HN 0.171 nan 8.250 nan 0.000 0.446 127 K N 0.753 121.129 120.400 -0.040 0.000 2.362 127 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 127 K C 1.654 178.233 176.600 -0.034 0.000 1.046 127 K CA 0.692 56.966 56.287 -0.022 0.000 0.952 127 K CB 0.023 32.523 32.500 -0.001 0.000 0.753 127 K HN 0.156 nan 8.250 nan 0.000 0.466 128 L N -0.613 120.566 121.223 -0.073 0.000 2.492 128 L HA 0.067 4.407 4.340 -0.000 0.000 0.223 128 L C 1.207 178.049 176.870 -0.047 0.000 1.132 128 L CA 0.501 55.299 54.840 -0.070 0.000 0.850 128 L CB -0.093 41.884 42.059 -0.136 0.000 0.966 128 L HN 0.395 nan 8.230 nan 0.000 0.454 129 G N 0.468 109.243 108.800 -0.042 0.000 2.141 129 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 129 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 129 G C 0.106 174.994 174.900 -0.020 0.000 0.984 129 G CA -0.363 44.724 45.100 -0.022 0.000 0.660 129 G HN 0.183 nan 8.290 nan 0.000 0.525 130 L N 0.867 122.067 121.223 -0.039 0.000 2.350 130 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 130 L C 1.121 177.989 176.870 -0.004 0.000 1.099 130 L CA -0.661 54.167 54.840 -0.019 0.000 0.808 130 L CB 1.142 43.176 42.059 -0.042 0.000 1.149 130 L HN 0.434 nan 8.230 nan 0.000 0.442 131 K N 0.000 120.412 120.400 0.019 0.000 2.780 131 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 131 K CA 0.000 56.302 56.287 0.026 0.000 0.838 131 K CB 0.000 32.515 32.500 0.025 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543