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 1i9d_1_A DATA FIRST_RESID 3 DATA SEQUENCE NITIYHNPAC GTSRNTLEMI RNSGTEPTII LYLENPPSRD ELVKLIADMG DATA SEQUENCE ISVRALLRKN VEPYEQLGLA EDKFTDDQLI DFMLQHPILI NRPIVVTPLG DATA SEQUENCE TRLCRPSEVV LDILQDAQKG AFTKEDGEKV VDEAGKRL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.501 175.510 -0.015 0.000 1.280 3 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 3 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 4 I N 1.638 122.195 120.570 -0.023 0.000 2.582 4 I HA 0.408 4.578 4.170 0.000 0.000 0.292 4 I C -0.405 175.688 176.117 -0.040 0.000 1.066 4 I CA -0.591 60.694 61.300 -0.025 0.000 1.053 4 I CB 2.397 40.380 38.000 -0.030 0.000 1.241 4 I HN 0.209 nan 8.210 nan 0.000 0.421 5 T N 6.275 120.805 114.554 -0.040 0.000 2.841 5 T HA 0.573 4.923 4.350 0.000 0.000 0.283 5 T C -0.697 173.955 174.700 -0.080 0.000 1.000 5 T CA -0.386 61.660 62.100 -0.090 0.000 0.977 5 T CB 1.911 70.711 68.868 -0.113 0.000 0.979 5 T HN 0.422 nan 8.240 nan 0.000 0.446 6 I N 2.829 123.327 120.570 -0.121 0.000 2.436 6 I HA 0.469 4.639 4.170 0.000 0.000 0.289 6 I C -1.337 174.735 176.117 -0.075 0.000 1.010 6 I CA -1.176 60.102 61.300 -0.037 0.000 1.098 6 I CB 1.101 39.085 38.000 -0.026 0.000 1.266 6 I HN 0.616 nan 8.210 nan 0.000 0.434 7 Y N 6.887 127.233 120.300 0.076 0.000 2.504 7 Y HA 0.275 4.825 4.550 0.000 0.000 0.351 7 Y C -0.023 176.024 175.900 0.245 0.000 0.988 7 Y CA -0.045 58.140 58.100 0.141 0.000 1.239 7 Y CB -0.089 38.361 38.460 -0.017 0.000 1.128 7 Y HN 0.515 nan 8.280 nan 0.000 0.525 8 H N 2.714 121.978 119.070 0.323 0.000 2.492 8 H HA 0.428 4.984 4.556 0.000 0.000 0.345 8 H C -1.047 174.462 175.328 0.301 0.000 1.136 8 H CA -1.239 54.955 56.048 0.242 0.000 1.202 8 H CB 1.226 31.053 29.762 0.109 0.000 1.524 8 H HN 0.503 nan 8.280 nan 0.000 0.506 9 N N 5.166 123.763 118.700 -0.173 0.000 2.626 9 N HA 0.221 4.961 4.740 0.000 0.000 0.249 9 N C -2.289 172.885 175.510 -0.561 0.000 1.021 9 N CA -2.176 50.720 53.050 -0.257 0.000 0.886 9 N CB 1.555 40.072 38.487 0.050 0.000 1.149 9 N HN 0.435 nan 8.380 nan 0.000 0.517 10 P HA -0.047 nan 4.420 nan 0.000 0.223 10 P C 0.599 177.822 177.300 -0.128 0.000 1.144 10 P CA 0.777 63.662 63.100 -0.358 0.000 0.783 10 P CB 0.313 31.936 31.700 -0.129 0.000 0.771 11 A N -2.018 120.733 122.820 -0.115 0.000 2.238 11 A HA 0.060 4.380 4.320 0.000 0.000 0.208 11 A C 0.758 178.329 177.584 -0.022 0.000 1.177 11 A CA 0.122 52.130 52.037 -0.049 0.000 0.804 11 A CB -0.920 18.051 19.000 -0.048 0.000 0.823 11 A HN 0.329 nan 8.150 nan 0.000 0.482 12 C N -0.585 118.704 119.300 -0.019 0.000 2.301 12 C HA 0.617 5.077 4.460 0.000 0.000 0.323 12 C C 1.885 176.904 174.990 0.049 0.000 1.265 12 C CA -0.220 58.809 59.018 0.018 0.000 1.503 12 C CB 0.090 27.850 27.740 0.032 0.000 2.195 12 C HN 0.552 nan 8.230 nan 0.000 0.477 13 G N 3.708 112.537 108.800 0.048 0.000 2.422 13 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 13 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 13 G C 1.404 176.354 174.900 0.084 0.000 1.146 13 G CA 1.735 46.874 45.100 0.066 0.000 0.769 13 G HN 0.758 nan 8.290 nan 0.000 0.547 14 T N 0.673 115.269 114.554 0.070 0.000 2.684 14 T HA -0.171 4.179 4.350 0.000 0.000 0.267 14 T C 2.629 177.387 174.700 0.097 0.000 1.036 14 T CA 1.641 63.784 62.100 0.071 0.000 1.148 14 T CB -0.343 68.553 68.868 0.047 0.000 0.863 14 T HN 0.299 nan 8.240 nan 0.000 0.436 15 S N 0.372 116.148 115.700 0.128 0.000 2.368 15 S HA -0.067 4.403 4.470 0.000 0.000 0.224 15 S C 2.236 177.010 174.600 0.289 0.000 1.029 15 S CA 0.901 59.234 58.200 0.223 0.000 0.988 15 S CB -0.145 63.195 63.200 0.235 0.000 0.838 15 S HN 0.413 nan 8.310 nan 0.000 0.462 16 R N 1.039 121.701 120.500 0.270 0.000 2.073 16 R HA -0.023 4.317 4.340 0.000 0.000 0.234 16 R C 2.156 178.550 176.300 0.157 0.000 1.134 16 R CA 1.601 57.842 56.100 0.234 0.000 0.952 16 R CB -0.505 29.903 30.300 0.181 0.000 0.850 16 R HN 0.400 nan 8.270 nan 0.000 0.433 17 N N -0.011 118.783 118.700 0.158 0.000 2.120 17 N HA -0.118 4.622 4.740 0.000 0.000 0.188 17 N C 1.735 177.283 175.510 0.062 0.000 1.024 17 N CA 1.734 54.904 53.050 0.201 0.000 0.852 17 N CB -0.462 38.145 38.487 0.201 0.000 1.003 17 N HN 0.204 nan 8.380 nan 0.000 0.424 18 T N 2.018 116.587 114.554 0.025 0.000 2.708 18 T HA -0.117 4.233 4.350 0.000 0.000 0.266 18 T C 1.972 176.627 174.700 -0.075 0.000 1.037 18 T CA 0.663 62.735 62.100 -0.046 0.000 1.146 18 T CB -0.416 68.451 68.868 -0.001 0.000 0.865 18 T HN 0.085 nan 8.240 nan 0.000 0.435 19 L N 1.680 122.869 121.223 -0.056 0.000 2.042 19 L HA -0.088 4.252 4.340 0.000 0.000 0.210 19 L C 2.253 179.082 176.870 -0.068 0.000 1.076 19 L CA 1.849 56.617 54.840 -0.121 0.000 0.749 19 L CB -0.746 41.151 42.059 -0.270 0.000 0.893 19 L HN 0.110 nan 8.230 nan 0.000 0.432 20 E N -0.824 119.382 120.200 0.009 0.000 2.150 20 E HA -0.196 4.154 4.350 0.000 0.000 0.193 20 E C 2.249 178.845 176.600 -0.008 0.000 0.985 20 E CA 1.392 57.855 56.400 0.105 0.000 0.814 20 E CB -0.337 29.552 29.700 0.314 0.000 0.752 20 E HN 0.579 nan 8.360 nan 0.000 0.466 21 M N 0.182 119.588 119.600 -0.324 0.000 2.175 21 M HA -0.097 4.383 4.480 0.000 0.000 0.264 21 M C 2.315 178.478 176.300 -0.229 0.000 1.063 21 M CA 1.038 56.016 55.300 -0.537 0.000 1.119 21 M CB -0.268 31.902 32.600 -0.716 0.000 1.377 21 M HN 0.048 nan 8.290 nan 0.000 0.415 22 I N -0.179 120.298 120.570 -0.154 0.000 2.118 22 I HA -0.367 3.803 4.170 0.000 0.000 0.241 22 I C 2.467 178.546 176.117 -0.063 0.000 1.070 22 I CA 1.612 62.855 61.300 -0.096 0.000 1.327 22 I CB -0.515 37.437 38.000 -0.081 0.000 1.034 22 I HN 0.279 nan 8.210 nan 0.000 0.405 23 R N 0.386 120.858 120.500 -0.046 0.000 2.096 23 R HA -0.172 4.168 4.340 0.000 0.000 0.235 23 R C 2.082 178.384 176.300 0.003 0.000 1.127 23 R CA 1.528 57.619 56.100 -0.015 0.000 0.968 23 R CB -0.594 29.708 30.300 0.002 0.000 0.861 23 R HN 0.492 nan 8.270 nan 0.000 0.440 24 N N 0.694 119.402 118.700 0.014 0.000 2.520 24 N HA -0.106 4.634 4.740 0.000 0.000 0.185 24 N C 1.122 176.637 175.510 0.009 0.000 1.068 24 N CA 1.009 54.086 53.050 0.045 0.000 0.911 24 N CB 0.179 38.740 38.487 0.125 0.000 0.961 24 N HN 0.178 nan 8.380 nan 0.000 0.446 25 S N -1.099 114.588 115.700 -0.021 0.000 2.593 25 S HA 0.206 4.677 4.470 0.000 0.000 0.217 25 S C 1.225 175.818 174.600 -0.012 0.000 0.966 25 S CA 0.522 58.709 58.200 -0.021 0.000 0.914 25 S CB 0.351 63.529 63.200 -0.037 0.000 0.776 25 S HN 0.375 nan 8.310 nan 0.000 0.523 26 G N -0.092 108.703 108.800 -0.008 0.000 2.131 26 G HA2 -0.168 3.792 3.960 0.000 0.000 0.223 26 G HA3 -0.168 3.792 3.960 0.000 0.000 0.223 26 G C 0.025 174.918 174.900 -0.011 0.000 0.990 26 G CA 0.060 45.157 45.100 -0.005 0.000 0.671 26 G HN 0.638 nan 8.290 nan 0.000 0.521 27 T N 0.081 114.624 114.554 -0.017 0.000 2.841 27 T HA 0.549 4.899 4.350 0.000 0.000 0.283 27 T C -0.542 174.142 174.700 -0.026 0.000 1.000 27 T CA -0.382 61.706 62.100 -0.021 0.000 0.977 27 T CB 2.218 71.071 68.868 -0.025 0.000 0.979 27 T HN 0.347 nan 8.240 nan 0.000 0.446 28 E N 4.552 124.737 120.200 -0.025 0.000 2.115 28 E HA 0.404 4.754 4.350 0.000 0.000 0.282 28 E C -2.200 174.377 176.600 -0.038 0.000 0.987 28 E CA -1.887 54.494 56.400 -0.031 0.000 0.797 28 E CB 0.654 30.339 29.700 -0.025 0.000 1.086 28 E HN 0.237 nan 8.360 nan 0.000 0.397 29 P HA 0.197 nan 4.420 nan 0.000 0.278 29 P C -0.665 176.600 177.300 -0.059 0.000 1.266 29 P CA -0.643 62.423 63.100 -0.055 0.000 0.807 29 P CB 0.840 32.499 31.700 -0.068 0.000 1.094 30 T N 1.460 115.976 114.554 -0.064 0.000 2.834 30 T HA 0.278 4.628 4.350 0.000 0.000 0.298 30 T C 0.499 175.141 174.700 -0.097 0.000 0.966 30 T CA 0.240 62.297 62.100 -0.072 0.000 1.141 30 T CB -0.413 68.409 68.868 -0.077 0.000 0.905 30 T HN 0.189 nan 8.240 nan 0.000 0.535 31 I N 4.449 124.972 120.570 -0.078 0.000 2.339 31 I HA 0.407 4.577 4.170 0.000 0.000 0.290 31 I C -0.125 175.956 176.117 -0.059 0.000 0.994 31 I CA -0.601 60.661 61.300 -0.064 0.000 1.191 31 I CB 1.186 39.169 38.000 -0.028 0.000 1.343 31 I HN 0.454 nan 8.210 nan 0.000 0.458 32 I N 7.170 127.679 120.570 -0.102 0.000 2.330 32 I HA 0.266 4.436 4.170 0.000 0.000 0.289 32 I C -0.149 176.020 176.117 0.086 0.000 1.001 32 I CA -0.581 60.671 61.300 -0.080 0.000 1.193 32 I CB 1.373 39.194 38.000 -0.300 0.000 1.345 32 I HN 0.368 nan 8.210 nan 0.000 0.461 33 L N 7.407 128.673 121.223 0.072 0.000 2.395 33 L HA 0.061 4.401 4.340 0.000 0.000 0.268 33 L C 1.123 177.998 176.870 0.009 0.000 1.223 33 L CA -0.342 54.519 54.840 0.035 0.000 1.093 33 L CB -0.583 41.465 42.059 -0.019 0.000 1.349 33 L HN 0.702 nan 8.230 nan 0.000 0.427 34 Y N 0.846 121.219 120.300 0.122 0.000 2.315 34 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 34 Y C 1.710 177.663 175.900 0.088 0.000 1.154 34 Y CA 0.736 58.935 58.100 0.164 0.000 1.229 34 Y CB -0.419 38.188 38.460 0.246 0.000 0.980 34 Y HN 0.368 nan 8.280 nan 0.000 0.540 35 L N 0.406 121.231 121.223 -0.662 0.000 2.141 35 L HA -0.123 4.218 4.340 0.000 0.000 0.209 35 L C 2.260 179.042 176.870 -0.146 0.000 1.094 35 L CA 1.665 56.262 54.840 -0.405 0.000 0.763 35 L CB -0.385 41.423 42.059 -0.419 0.000 0.908 35 L HN 0.338 nan 8.230 nan 0.000 0.437 36 E N -0.533 119.599 120.200 -0.113 0.000 2.166 36 E HA 0.036 4.386 4.350 0.000 0.000 0.192 36 E C 0.225 176.824 176.600 -0.002 0.000 0.967 36 E CA 0.332 56.704 56.400 -0.047 0.000 0.840 36 E CB 0.333 30.007 29.700 -0.043 0.000 0.795 36 E HN 0.374 nan 8.360 nan 0.000 0.470 37 N N 1.720 120.437 118.700 0.029 0.000 2.765 37 N HA 0.187 4.927 4.740 0.000 0.000 0.277 37 N C -2.687 172.910 175.510 0.145 0.000 1.750 37 N CA -0.912 52.180 53.050 0.070 0.000 0.827 37 N CB 1.365 39.888 38.487 0.060 0.000 1.200 37 N HN 0.082 nan 8.380 nan 0.000 0.494 38 P HA 0.196 nan 4.420 nan 0.000 0.272 38 P C -2.398 175.005 177.300 0.172 0.000 1.230 38 P CA -0.705 62.511 63.100 0.193 0.000 0.788 38 P CB -0.045 31.734 31.700 0.132 0.000 0.949 39 P HA -0.000 nan 4.420 nan 0.000 0.270 39 P C 0.245 177.583 177.300 0.063 0.000 1.223 39 P CA 0.089 63.260 63.100 0.118 0.000 0.785 39 P CB 0.227 31.921 31.700 -0.010 0.000 0.923 40 S N 0.898 116.631 115.700 0.054 0.000 2.608 40 S HA 0.165 4.635 4.470 0.000 0.000 0.261 40 S C 1.439 176.046 174.600 0.012 0.000 1.314 40 S CA -0.476 57.742 58.200 0.030 0.000 0.992 40 S CB 0.771 63.988 63.200 0.029 0.000 0.935 40 S HN 0.495 nan 8.310 nan 0.000 0.564 41 R N 0.349 120.852 120.500 0.004 0.000 2.083 41 R HA -0.141 4.199 4.340 0.000 0.000 0.237 41 R C 1.302 177.599 176.300 -0.006 0.000 1.137 41 R CA 2.135 58.232 56.100 -0.005 0.000 0.951 41 R CB -0.638 29.657 30.300 -0.009 0.000 0.851 41 R HN 0.757 nan 8.270 nan 0.000 0.434 42 D N -0.042 120.358 120.400 -0.000 0.000 2.123 42 D HA -0.191 4.449 4.640 0.000 0.000 0.196 42 D C 1.769 178.069 176.300 0.000 0.000 0.992 42 D CA 1.370 55.371 54.000 0.001 0.000 0.833 42 D CB -0.169 40.635 40.800 0.005 0.000 0.954 42 D HN 0.305 nan 8.370 nan 0.000 0.455 43 E N 0.275 120.479 120.200 0.006 0.000 2.072 43 E HA -0.115 4.235 4.350 0.000 0.000 0.191 43 E C 1.944 178.527 176.600 -0.029 0.000 0.985 43 E CA 0.392 56.797 56.400 0.009 0.000 0.801 43 E CB -0.364 29.361 29.700 0.043 0.000 0.750 43 E HN 0.123 nan 8.360 nan 0.000 0.452 44 L N -0.118 121.081 121.223 -0.040 0.000 2.017 44 L HA -0.113 4.227 4.340 0.000 0.000 0.208 44 L C 2.261 179.097 176.870 -0.057 0.000 1.073 44 L CA 1.476 56.270 54.840 -0.076 0.000 0.745 44 L CB -0.723 41.299 42.059 -0.061 0.000 0.894 44 L HN 0.124 nan 8.230 nan 0.000 0.432 45 V N -0.033 119.862 119.914 -0.033 0.000 2.332 45 V HA -0.346 3.774 4.120 0.000 0.000 0.248 45 V C 2.681 178.761 176.094 -0.023 0.000 1.055 45 V CA 2.226 64.512 62.300 -0.023 0.000 1.038 45 V CB -0.712 31.102 31.823 -0.014 0.000 0.651 45 V HN 0.551 nan 8.190 nan 0.000 0.450 46 K N -0.252 120.136 120.400 -0.020 0.000 2.057 46 K HA -0.115 4.205 4.320 0.000 0.000 0.206 46 K C 2.170 178.757 176.600 -0.023 0.000 1.050 46 K CA 1.329 57.608 56.287 -0.014 0.000 0.935 46 K CB -0.184 32.315 32.500 -0.003 0.000 0.715 46 K HN 0.381 nan 8.250 nan 0.000 0.439 47 L N 0.948 122.145 121.223 -0.043 0.000 2.012 47 L HA -0.230 4.110 4.340 0.000 0.000 0.210 47 L C 2.441 179.276 176.870 -0.058 0.000 1.073 47 L CA 1.330 56.132 54.840 -0.064 0.000 0.748 47 L CB -0.397 41.575 42.059 -0.144 0.000 0.891 47 L HN 0.246 nan 8.230 nan 0.000 0.431 48 I N -0.374 120.161 120.570 -0.058 0.000 2.179 48 I HA -0.295 3.875 4.170 0.000 0.000 0.242 48 I C 2.815 178.916 176.117 -0.027 0.000 1.088 48 I CA 1.167 62.440 61.300 -0.044 0.000 1.357 48 I CB -0.477 37.501 38.000 -0.037 0.000 1.051 48 I HN 0.214 nan 8.210 nan 0.000 0.409 49 A N 0.617 123.425 122.820 -0.020 0.000 1.883 49 A HA -0.268 4.052 4.320 0.000 0.000 0.217 49 A C 1.925 179.502 177.584 -0.012 0.000 1.186 49 A CA 2.315 54.344 52.037 -0.012 0.000 0.624 49 A CB -0.665 18.329 19.000 -0.009 0.000 0.822 49 A HN 0.365 nan 8.150 nan 0.000 0.444 50 D N -0.665 119.727 120.400 -0.013 0.000 2.178 50 D HA -0.073 4.567 4.640 0.000 0.000 0.202 50 D C 1.882 178.175 176.300 -0.011 0.000 0.974 50 D CA 1.020 55.015 54.000 -0.009 0.000 0.841 50 D CB -0.321 40.476 40.800 -0.004 0.000 0.953 50 D HN 0.486 nan 8.370 nan 0.000 0.478 51 M N -0.610 118.979 119.600 -0.018 0.000 2.476 51 M HA 0.048 4.528 4.480 0.000 0.000 0.262 51 M C 1.131 177.422 176.300 -0.015 0.000 1.079 51 M CA 0.795 56.083 55.300 -0.020 0.000 1.104 51 M CB 0.122 32.703 32.600 -0.032 0.000 1.409 51 M HN 0.081 nan 8.290 nan 0.000 0.467 52 G N 2.811 111.603 108.800 -0.013 0.000 2.249 52 G HA2 -0.250 3.710 3.960 0.000 0.000 0.273 52 G HA3 -0.250 3.710 3.960 0.000 0.000 0.273 52 G C 0.086 174.981 174.900 -0.008 0.000 1.036 52 G CA 0.703 45.798 45.100 -0.009 0.000 0.824 52 G HN 0.640 nan 8.290 nan 0.000 0.504 53 I N -2.897 117.667 120.570 -0.011 0.000 3.133 53 I HA 0.871 5.041 4.170 0.000 0.000 0.311 53 I C 0.685 176.799 176.117 -0.004 0.000 1.072 53 I CA -0.704 60.591 61.300 -0.007 0.000 1.015 53 I CB 1.834 39.827 38.000 -0.012 0.000 1.233 53 I HN 0.266 nan 8.210 nan 0.000 0.473 54 S N 1.420 117.122 115.700 0.003 0.000 2.600 54 S HA 0.239 4.709 4.470 0.000 0.000 0.265 54 S C 0.993 175.600 174.600 0.011 0.000 1.325 54 S CA -0.636 57.570 58.200 0.010 0.000 1.002 54 S CB 1.603 64.815 63.200 0.020 0.000 0.921 54 S HN 0.538 nan 8.310 nan 0.000 0.554 55 V N 1.634 121.559 119.914 0.018 0.000 2.287 55 V HA -0.180 3.940 4.120 0.000 0.000 0.248 55 V C 2.880 178.994 176.094 0.034 0.000 1.053 55 V CA 2.370 64.683 62.300 0.021 0.000 1.027 55 V CB -1.138 30.703 31.823 0.030 0.000 0.646 55 V HN 0.978 nan 8.190 nan 0.000 0.447 56 R N 0.493 121.022 120.500 0.049 0.000 2.120 56 R HA -0.135 4.205 4.340 0.000 0.000 0.234 56 R C 2.156 178.488 176.300 0.053 0.000 1.123 56 R CA 1.537 57.678 56.100 0.068 0.000 0.975 56 R CB -0.419 29.930 30.300 0.081 0.000 0.866 56 R HN 0.480 nan 8.270 nan 0.000 0.446 57 A N 0.729 123.567 122.820 0.031 0.000 2.125 57 A HA -0.107 4.213 4.320 0.000 0.000 0.219 57 A C 1.876 179.458 177.584 -0.003 0.000 1.156 57 A CA 0.815 52.861 52.037 0.013 0.000 0.671 57 A CB -0.297 18.706 19.000 0.005 0.000 0.794 57 A HN 0.384 nan 8.150 nan 0.000 0.459 58 L N -0.620 120.600 121.223 -0.005 0.000 2.418 58 L HA 0.280 4.620 4.340 0.000 0.000 0.218 58 L C 0.605 177.464 176.870 -0.018 0.000 1.125 58 L CA 0.517 55.341 54.840 -0.027 0.000 0.835 58 L CB -0.401 41.634 42.059 -0.040 0.000 0.953 58 L HN 0.310 nan 8.230 nan 0.000 0.454 59 L N 1.362 122.596 121.223 0.019 0.000 2.462 59 L HA 0.089 4.429 4.340 0.000 0.000 0.272 59 L C 0.685 177.532 176.870 -0.039 0.000 1.166 59 L CA 0.148 55.017 54.840 0.047 0.000 0.880 59 L CB 0.224 42.385 42.059 0.169 0.000 1.142 59 L HN 0.149 nan 8.230 nan 0.000 0.473 60 R N 4.320 124.779 120.500 -0.067 0.000 2.340 60 R HA 0.218 4.558 4.340 0.000 0.000 0.300 60 R C -0.368 175.692 176.300 -0.400 0.000 1.069 60 R CA -0.465 55.540 56.100 -0.159 0.000 0.984 60 R CB 0.654 30.911 30.300 -0.071 0.000 1.003 60 R HN 0.525 nan 8.270 nan 0.000 0.459 61 K N 2.677 122.723 120.400 -0.589 0.000 2.102 61 K HA 0.148 4.469 4.320 0.000 0.000 0.244 61 K C 0.042 176.353 176.600 -0.482 0.000 1.021 61 K CA -0.648 55.014 56.287 -1.041 0.000 0.913 61 K CB 0.534 32.584 32.500 -0.750 0.000 1.062 61 K HN 0.726 nan 8.250 nan 0.000 0.485 62 N N -1.064 117.442 118.700 -0.324 0.000 2.818 62 N HA -0.144 4.596 4.740 0.000 0.000 0.250 62 N C -0.895 174.574 175.510 -0.068 0.000 1.108 62 N CA 1.045 54.024 53.050 -0.119 0.000 0.745 62 N CB -1.610 36.812 38.487 -0.108 0.000 1.104 62 N HN 0.427 nan 8.380 nan 0.000 0.557 63 V N -3.527 116.361 119.914 -0.045 0.000 2.914 63 V HA 0.433 4.553 4.120 0.000 0.000 0.314 63 V C 1.523 177.630 176.094 0.020 0.000 1.084 63 V CA -0.616 61.681 62.300 -0.005 0.000 0.963 63 V CB 2.378 34.201 31.823 0.000 0.000 1.025 63 V HN 0.141 nan 8.190 nan 0.000 0.432 64 E N 2.621 122.823 120.200 0.004 0.000 2.065 64 E HA -0.157 4.193 4.350 0.000 0.000 0.201 64 E C -0.670 175.900 176.600 -0.050 0.000 1.016 64 E CA 2.657 59.049 56.400 -0.013 0.000 0.818 64 E CB -0.659 29.034 29.700 -0.012 0.000 0.749 64 E HN 0.828 nan 8.360 nan 0.000 0.453 65 P HA -0.180 nan 4.420 nan 0.000 0.217 65 P C 1.142 178.302 177.300 -0.234 0.000 1.150 65 P CA 1.239 64.193 63.100 -0.244 0.000 0.832 65 P CB -0.287 31.204 31.700 -0.348 0.000 0.787 66 Y N 1.776 121.941 120.300 -0.225 0.000 2.181 66 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 66 Y C 2.316 178.102 175.900 -0.190 0.000 1.146 66 Y CA 1.858 59.825 58.100 -0.222 0.000 1.164 66 Y CB -0.620 37.755 38.460 -0.142 0.000 0.982 66 Y HN -0.041 nan 8.280 nan 0.000 0.515 67 E N -0.285 119.954 120.200 0.066 0.000 2.017 67 E HA -0.261 4.089 4.350 0.000 0.000 0.193 67 E C 2.194 178.741 176.600 -0.089 0.000 0.997 67 E CA 1.754 58.164 56.400 0.017 0.000 0.804 67 E CB -0.260 29.463 29.700 0.037 0.000 0.757 67 E HN 0.597 nan 8.360 nan 0.000 0.448 68 Q N 0.096 119.827 119.800 -0.114 0.000 2.187 68 Q HA -0.012 4.328 4.340 0.000 0.000 0.199 68 Q C 2.008 177.906 176.000 -0.170 0.000 0.957 68 Q CA 0.640 56.372 55.803 -0.118 0.000 0.857 68 Q CB 0.149 28.826 28.738 -0.101 0.000 0.929 68 Q HN 0.269 nan 8.270 nan 0.000 0.453 69 L N -0.488 120.557 121.223 -0.296 0.000 2.599 69 L HA 0.135 4.475 4.340 0.000 0.000 0.230 69 L C 0.972 177.655 176.870 -0.312 0.000 1.141 69 L CA 0.264 54.870 54.840 -0.390 0.000 0.877 69 L CB -0.077 41.514 42.059 -0.780 0.000 1.009 69 L HN 0.341 nan 8.230 nan 0.000 0.447 70 G N 0.354 108.998 108.800 -0.259 0.000 2.221 70 G HA2 -0.288 3.673 3.960 0.000 0.000 0.265 70 G HA3 -0.288 3.673 3.960 0.000 0.000 0.265 70 G C 0.762 175.539 174.900 -0.204 0.000 1.041 70 G CA 0.250 45.259 45.100 -0.152 0.000 0.807 70 G HN 0.356 nan 8.290 nan 0.000 0.502 71 L N -0.758 120.072 121.223 -0.655 0.000 2.456 71 L HA 0.048 4.388 4.340 0.000 0.000 0.224 71 L C 3.046 179.551 176.870 -0.607 0.000 1.148 71 L CA 1.138 55.447 54.840 -0.885 0.000 0.825 71 L CB -0.533 40.786 42.059 -1.232 0.000 0.937 71 L HN 0.468 nan 8.230 nan 0.000 0.450 72 A N -0.023 122.491 122.820 -0.510 0.000 2.019 72 A HA -0.125 4.196 4.320 0.000 0.000 0.219 72 A C 1.029 178.634 177.584 0.036 0.000 1.164 72 A CA 0.853 52.839 52.037 -0.086 0.000 0.644 72 A CB -0.293 18.741 19.000 0.056 0.000 0.805 72 A HN 0.428 nan 8.150 nan 0.000 0.449 73 E N 0.312 120.556 120.200 0.073 0.000 2.343 73 E HA 0.171 4.521 4.350 0.000 0.000 0.269 73 E C -0.952 175.732 176.600 0.140 0.000 1.047 73 E CA -0.508 55.947 56.400 0.092 0.000 0.874 73 E CB 0.647 30.384 29.700 0.061 0.000 1.033 73 E HN 0.148 nan 8.360 nan 0.000 0.409 74 D N 2.350 122.786 120.400 0.059 0.000 2.801 74 D HA 0.016 4.656 4.640 0.000 0.000 0.232 74 D C -0.314 175.956 176.300 -0.050 0.000 1.128 74 D CA 0.328 54.358 54.000 0.050 0.000 1.003 74 D CB -0.194 40.625 40.800 0.032 0.000 1.110 74 D HN 0.267 nan 8.370 nan 0.000 0.477 75 K N 0.935 121.216 120.400 -0.199 0.000 2.564 75 K HA 0.166 4.486 4.320 0.000 0.000 0.201 75 K C -0.643 175.486 176.600 -0.786 0.000 1.086 75 K CA -0.303 55.673 56.287 -0.518 0.000 1.062 75 K CB 0.744 32.832 32.500 -0.687 0.000 0.849 75 K HN 0.088 nan 8.250 nan 0.000 0.529 76 F N 1.049 121.018 119.950 0.032 0.000 2.547 76 F HA 0.195 4.722 4.527 0.000 0.000 0.316 76 F C 0.849 176.673 175.800 0.040 0.000 1.121 76 F CA -1.169 56.867 58.000 0.059 0.000 0.911 76 F CB 1.569 40.633 39.000 0.106 0.000 1.179 76 F HN -0.129 nan 8.300 nan 0.000 0.443 77 T N -2.153 112.507 114.554 0.177 0.000 2.788 77 T HA 0.118 4.468 4.350 0.000 0.000 0.287 77 T C 0.742 175.511 174.700 0.115 0.000 1.007 77 T CA -0.563 61.600 62.100 0.106 0.000 1.005 77 T CB 0.894 69.796 68.868 0.055 0.000 1.012 77 T HN 0.484 nan 8.240 nan 0.000 0.530 78 D N 0.206 120.649 120.400 0.073 0.000 2.123 78 D HA -0.104 4.536 4.640 0.000 0.000 0.196 78 D C 1.787 178.113 176.300 0.042 0.000 0.992 78 D CA 1.228 55.264 54.000 0.059 0.000 0.833 78 D CB -0.229 40.593 40.800 0.037 0.000 0.954 78 D HN 0.616 nan 8.370 nan 0.000 0.455 79 D N 0.276 120.690 120.400 0.024 0.000 2.178 79 D HA -0.098 4.542 4.640 0.000 0.000 0.202 79 D C 2.038 178.318 176.300 -0.034 0.000 0.974 79 D CA 0.537 54.533 54.000 -0.006 0.000 0.841 79 D CB 0.056 40.848 40.800 -0.014 0.000 0.953 79 D HN 0.359 nan 8.370 nan 0.000 0.478 80 Q N 0.420 120.205 119.800 -0.025 0.000 2.030 80 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 80 Q C 2.569 178.494 176.000 -0.125 0.000 0.986 80 Q CA 0.999 56.741 55.803 -0.102 0.000 0.843 80 Q CB -0.110 28.679 28.738 0.084 0.000 0.904 80 Q HN 0.317 nan 8.270 nan 0.000 0.420 81 L N 0.123 121.394 121.223 0.080 0.000 2.046 81 L HA -0.201 4.139 4.340 0.000 0.000 0.208 81 L C 2.363 179.289 176.870 0.092 0.000 1.077 81 L CA 0.919 55.846 54.840 0.144 0.000 0.747 81 L CB -0.490 41.640 42.059 0.117 0.000 0.896 81 L HN 0.267 nan 8.230 nan 0.000 0.432 82 I N -0.008 120.582 120.570 0.033 0.000 2.163 82 I HA -0.338 3.832 4.170 0.000 0.000 0.243 82 I C 2.179 178.297 176.117 0.001 0.000 1.085 82 I CA 1.447 62.756 61.300 0.014 0.000 1.347 82 I CB -0.435 37.562 38.000 -0.005 0.000 1.044 82 I HN 0.300 nan 8.210 nan 0.000 0.408 83 D N 0.354 120.714 120.400 -0.066 0.000 2.178 83 D HA -0.150 4.490 4.640 0.000 0.000 0.201 83 D C 2.102 178.370 176.300 -0.053 0.000 0.980 83 D CA 1.339 55.276 54.000 -0.106 0.000 0.842 83 D CB -0.141 40.541 40.800 -0.197 0.000 0.948 83 D HN 0.233 nan 8.370 nan 0.000 0.472 84 F N 0.805 120.787 119.950 0.052 0.000 2.146 84 F HA -0.039 4.488 4.527 0.000 0.000 0.298 84 F C 2.570 178.458 175.800 0.146 0.000 1.096 84 F CA 0.680 58.753 58.000 0.122 0.000 1.275 84 F CB -0.641 38.364 39.000 0.007 0.000 1.008 84 F HN -0.105 nan 8.300 nan 0.000 0.480 85 M N -0.643 119.105 119.600 0.248 0.000 2.108 85 M HA -0.237 4.244 4.480 0.000 0.000 0.261 85 M C 2.240 178.614 176.300 0.123 0.000 1.066 85 M CA 1.657 57.056 55.300 0.165 0.000 1.107 85 M CB -0.673 31.981 32.600 0.090 0.000 1.356 85 M HN 0.161 nan 8.290 nan 0.000 0.406 86 L N -0.511 120.758 121.223 0.076 0.000 2.093 86 L HA -0.205 4.135 4.340 0.000 0.000 0.208 86 L C 2.553 179.420 176.870 -0.004 0.000 1.085 86 L CA 0.880 55.740 54.840 0.033 0.000 0.755 86 L CB -0.604 41.459 42.059 0.005 0.000 0.904 86 L HN 0.334 nan 8.230 nan 0.000 0.435 87 Q N -0.759 119.019 119.800 -0.037 0.000 2.378 87 Q HA 0.018 4.358 4.340 0.000 0.000 0.205 87 Q C 0.097 175.766 176.000 -0.551 0.000 0.954 87 Q CA 0.915 56.562 55.803 -0.260 0.000 0.901 87 Q CB 0.221 28.798 28.738 -0.268 0.000 0.981 87 Q HN 0.592 nan 8.270 nan 0.000 0.483 88 H N -1.233 117.894 119.070 0.095 0.000 2.562 88 H HA 0.199 4.755 4.556 0.000 0.000 0.230 88 H C -2.004 173.376 175.328 0.086 0.000 1.415 88 H CA -1.590 54.505 56.048 0.078 0.000 1.454 88 H CB 1.262 31.065 29.762 0.068 0.000 1.716 88 H HN -0.052 nan 8.280 nan 0.000 0.538 89 P HA -0.107 nan 4.420 nan 0.000 0.221 89 P C 1.635 179.079 177.300 0.241 0.000 1.145 89 P CA 0.753 63.963 63.100 0.184 0.000 0.795 89 P CB 0.429 32.218 31.700 0.147 0.000 0.775 90 I N -1.113 119.559 120.570 0.170 0.000 2.756 90 I HA -0.152 4.018 4.170 0.000 0.000 0.262 90 I C 1.570 177.782 176.117 0.159 0.000 1.225 90 I CA 0.805 62.202 61.300 0.162 0.000 1.472 90 I CB -0.115 37.936 38.000 0.085 0.000 1.094 90 I HN -0.110 nan 8.210 nan 0.000 0.454 91 L N 0.674 121.987 121.223 0.151 0.000 2.376 91 L HA -0.019 4.321 4.340 0.000 0.000 0.219 91 L C 0.813 177.733 176.870 0.083 0.000 1.133 91 L CA 0.391 55.299 54.840 0.114 0.000 0.816 91 L CB -0.251 41.886 42.059 0.130 0.000 0.933 91 L HN 0.125 nan 8.230 nan 0.000 0.449 92 I N 0.807 121.434 120.570 0.095 0.000 2.436 92 I HA -0.008 4.162 4.170 0.000 0.000 0.289 92 I C 0.610 176.664 176.117 -0.105 0.000 1.083 92 I CA -0.191 61.091 61.300 -0.031 0.000 1.372 92 I CB 0.165 38.112 38.000 -0.089 0.000 1.408 92 I HN 0.129 nan 8.210 nan 0.000 0.516 93 N N 6.943 125.580 118.700 -0.105 0.000 2.288 93 N HA 0.290 5.030 4.740 0.000 0.000 0.237 93 N C -0.385 175.013 175.510 -0.187 0.000 1.311 93 N CA 0.018 53.008 53.050 -0.100 0.000 0.909 93 N CB 0.673 39.117 38.487 -0.072 0.000 1.167 93 N HN 0.564 nan 8.380 nan 0.000 0.476 94 R N -0.100 120.333 120.500 -0.112 0.000 2.710 94 R HA 0.527 4.867 4.340 0.000 0.000 0.270 94 R C -3.325 172.969 176.300 -0.011 0.000 1.021 94 R CA -1.478 54.556 56.100 -0.109 0.000 0.889 94 R CB 0.917 31.184 30.300 -0.054 0.000 1.243 94 R HN 0.326 nan 8.270 nan 0.000 0.464 95 P HA 0.439 nan 4.420 nan 0.000 0.286 95 P C -0.318 176.986 177.300 0.007 0.000 1.261 95 P CA -0.643 62.481 63.100 0.041 0.000 0.821 95 P CB 1.155 32.924 31.700 0.115 0.000 1.013 96 I N 1.740 122.319 120.570 0.015 0.000 2.353 96 I HA 0.313 4.483 4.170 0.000 0.000 0.293 96 I C 0.038 176.245 176.117 0.150 0.000 0.992 96 I CA -0.820 60.500 61.300 0.034 0.000 1.268 96 I CB 1.439 39.391 38.000 -0.081 0.000 1.387 96 I HN -0.007 nan 8.210 nan 0.000 0.478 97 V N 6.844 126.811 119.914 0.089 0.000 2.604 97 V HA 0.422 4.543 4.120 0.000 0.000 0.305 97 V C -0.241 175.895 176.094 0.070 0.000 1.043 97 V CA -0.715 61.633 62.300 0.080 0.000 0.888 97 V CB 2.190 34.029 31.823 0.027 0.000 0.995 97 V HN 0.390 nan 8.190 nan 0.000 0.429 98 V N 3.885 123.844 119.914 0.075 0.000 2.384 98 V HA 0.750 4.870 4.120 0.000 0.000 0.287 98 V C 0.274 176.382 176.094 0.023 0.000 1.020 98 V CA -0.226 62.109 62.300 0.057 0.000 0.850 98 V CB 1.675 33.550 31.823 0.087 0.000 0.987 98 V HN 1.074 nan 8.190 nan 0.000 0.436 99 T N 2.107 116.668 114.554 0.012 0.000 2.864 99 T HA 0.547 4.897 4.350 0.000 0.000 0.289 99 T C -2.353 172.348 174.700 0.002 0.000 1.082 99 T CA -2.064 60.037 62.100 0.001 0.000 1.009 99 T CB 2.229 71.092 68.868 -0.007 0.000 1.234 99 T HN 0.303 nan 8.240 nan 0.000 0.526 100 P HA 0.114 nan 4.420 nan 0.000 0.223 100 P C 1.361 178.661 177.300 -0.000 0.000 1.144 100 P CA 0.719 63.819 63.100 -0.000 0.000 0.783 100 P CB -0.049 31.650 31.700 -0.003 0.000 0.771 101 L N -2.871 118.351 121.223 -0.002 0.000 2.270 101 L HA 0.235 4.575 4.340 0.000 0.000 0.210 101 L C 1.283 178.152 176.870 -0.002 0.000 1.104 101 L CA 0.554 55.393 54.840 -0.003 0.000 0.804 101 L CB -0.513 41.542 42.059 -0.006 0.000 0.937 101 L HN 0.094 nan 8.230 nan 0.000 0.450 102 G N -1.287 107.513 108.800 0.001 0.000 2.341 102 G HA2 0.198 4.158 3.960 0.000 0.000 0.293 102 G HA3 0.198 4.158 3.960 0.000 0.000 0.293 102 G C -1.333 173.571 174.900 0.006 0.000 1.298 102 G CA -0.690 44.411 45.100 0.002 0.000 0.868 102 G HN -0.241 nan 8.290 nan 0.000 0.540 103 T N 1.101 115.658 114.554 0.005 0.000 2.841 103 T HA 0.812 5.162 4.350 0.000 0.000 0.283 103 T C -0.504 174.196 174.700 -0.001 0.000 1.000 103 T CA -0.690 61.416 62.100 0.009 0.000 0.977 103 T CB 1.625 70.500 68.868 0.011 0.000 0.979 103 T HN 0.555 nan 8.240 nan 0.000 0.446 104 R N 1.768 122.268 120.500 -0.001 0.000 2.651 104 R HA 0.398 4.738 4.340 0.000 0.000 0.278 104 R C -1.346 174.945 176.300 -0.015 0.000 1.010 104 R CA -1.057 55.037 56.100 -0.010 0.000 0.896 104 R CB 2.038 32.332 30.300 -0.011 0.000 1.211 104 R HN 0.482 nan 8.270 nan 0.000 0.456 105 L N 2.634 123.842 121.223 -0.026 0.000 2.407 105 L HA 0.199 4.540 4.340 0.000 0.000 0.282 105 L C -0.430 176.428 176.870 -0.020 0.000 1.110 105 L CA -0.174 54.646 54.840 -0.032 0.000 0.863 105 L CB 0.056 42.090 42.059 -0.043 0.000 1.207 105 L HN 0.617 nan 8.230 nan 0.000 0.454 106 C N 6.258 125.550 119.300 -0.013 0.000 2.615 106 C HA 0.392 4.852 4.460 0.000 0.000 0.503 106 C C 0.618 175.606 174.990 -0.005 0.000 1.039 106 C CA -0.612 58.401 59.018 -0.009 0.000 1.226 106 C CB -1.884 25.852 27.740 -0.008 0.000 1.447 106 C HN 0.657 nan 8.230 nan 0.000 0.572 107 R N 2.579 123.074 120.500 -0.009 0.000 2.422 107 R HA 0.383 4.723 4.340 0.000 0.000 0.307 107 R C -2.479 173.818 176.300 -0.005 0.000 1.004 107 R CA -0.869 55.228 56.100 -0.005 0.000 0.882 107 R CB 1.662 31.955 30.300 -0.012 0.000 1.164 107 R HN 0.417 nan 8.270 nan 0.000 0.489 108 P HA 0.058 nan 4.420 nan 0.000 0.274 108 P C 0.616 177.918 177.300 0.003 0.000 1.256 108 P CA -0.424 62.680 63.100 0.007 0.000 0.795 108 P CB 0.865 32.572 31.700 0.011 0.000 1.038 109 S N 0.083 115.789 115.700 0.011 0.000 2.387 109 S HA -0.220 4.250 4.470 0.000 0.000 0.230 109 S C 1.420 176.000 174.600 -0.034 0.000 1.035 109 S CA 1.283 59.481 58.200 -0.003 0.000 1.014 109 S CB -0.968 62.240 63.200 0.013 0.000 0.836 109 S HN 0.705 nan 8.310 nan 0.000 0.466 110 E N 1.701 121.886 120.200 -0.025 0.000 2.472 110 E HA -0.038 4.312 4.350 0.000 0.000 0.200 110 E C 1.800 178.376 176.600 -0.040 0.000 1.046 110 E CA 0.724 57.098 56.400 -0.044 0.000 0.871 110 E CB -0.830 28.861 29.700 -0.014 0.000 0.806 110 E HN 0.480 nan 8.360 nan 0.000 0.533 111 V N 1.561 121.458 119.914 -0.027 0.000 2.453 111 V HA -0.244 3.876 4.120 0.000 0.000 0.252 111 V C 2.487 178.561 176.094 -0.033 0.000 1.068 111 V CA 1.608 63.893 62.300 -0.024 0.000 1.070 111 V CB -0.567 31.246 31.823 -0.017 0.000 0.664 111 V HN 0.240 nan 8.190 nan 0.000 0.461 112 V N -0.228 119.658 119.914 -0.048 0.000 2.688 112 V HA -0.222 3.898 4.120 0.000 0.000 0.256 112 V C 2.104 178.163 176.094 -0.059 0.000 1.084 112 V CA 1.801 64.068 62.300 -0.054 0.000 1.103 112 V CB -0.261 31.518 31.823 -0.073 0.000 0.688 112 V HN 0.546 nan 8.190 nan 0.000 0.480 113 L N -0.364 120.820 121.223 -0.065 0.000 2.191 113 L HA -0.159 4.181 4.340 0.000 0.000 0.212 113 L C 2.223 179.071 176.870 -0.037 0.000 1.103 113 L CA 1.590 56.396 54.840 -0.057 0.000 0.769 113 L CB -0.757 41.269 42.059 -0.054 0.000 0.908 113 L HN 0.341 nan 8.230 nan 0.000 0.438 114 D N 0.518 120.900 120.400 -0.030 0.000 2.178 114 D HA -0.147 4.493 4.640 0.000 0.000 0.201 114 D C 1.929 178.218 176.300 -0.019 0.000 0.980 114 D CA 1.443 55.430 54.000 -0.021 0.000 0.842 114 D CB 0.057 40.847 40.800 -0.016 0.000 0.948 114 D HN 0.570 nan 8.370 nan 0.000 0.472 115 I N -2.858 117.699 120.570 -0.022 0.000 4.139 115 I HA 0.185 4.355 4.170 0.000 0.000 0.335 115 I C 0.055 176.160 176.117 -0.021 0.000 1.327 115 I CA -0.262 61.028 61.300 -0.018 0.000 1.112 115 I CB 0.084 38.076 38.000 -0.013 0.000 1.058 115 I HN -0.254 nan 8.210 nan 0.000 0.396 116 L N 2.159 123.364 121.223 -0.030 0.000 2.410 116 L HA 0.169 4.509 4.340 0.000 0.000 0.273 116 L C 1.244 178.100 176.870 -0.024 0.000 1.144 116 L CA 0.268 55.089 54.840 -0.032 0.000 0.863 116 L CB 0.980 43.012 42.059 -0.046 0.000 1.140 116 L HN 0.282 nan 8.230 nan 0.000 0.463 117 Q N 1.100 120.888 119.800 -0.019 0.000 2.079 117 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 117 Q C -0.261 175.730 176.000 -0.014 0.000 0.974 117 Q CA 0.905 56.700 55.803 -0.014 0.000 0.840 117 Q CB 0.276 29.006 28.738 -0.012 0.000 0.898 117 Q HN 0.633 nan 8.270 nan 0.000 0.430 118 D N 0.108 120.498 120.400 -0.016 0.000 2.177 118 D HA 0.354 4.994 4.640 0.000 0.000 0.247 118 D C -0.664 175.627 176.300 -0.015 0.000 1.063 118 D CA -0.149 53.843 54.000 -0.013 0.000 0.867 118 D CB 1.282 42.075 40.800 -0.011 0.000 1.168 118 D HN 0.134 nan 8.370 nan 0.000 0.445 119 A N 2.551 125.365 122.820 -0.010 0.000 2.466 119 A HA 0.021 4.341 4.320 0.000 0.000 0.238 119 A C 0.634 178.214 177.584 -0.007 0.000 1.074 119 A CA -0.310 51.722 52.037 -0.009 0.000 0.774 119 A CB 0.154 19.153 19.000 -0.002 0.000 1.015 119 A HN 0.406 nan 8.150 nan 0.000 0.498 120 Q N 0.730 120.526 119.800 -0.007 0.000 2.283 120 Q HA -0.037 4.303 4.340 0.000 0.000 0.301 120 Q C 0.541 176.555 176.000 0.023 0.000 1.063 120 Q CA 0.677 56.484 55.803 0.007 0.000 0.952 120 Q CB 0.380 29.131 28.738 0.023 0.000 1.166 120 Q HN 0.734 nan 8.270 nan 0.000 0.381 121 K N 0.561 120.979 120.400 0.030 0.000 2.432 121 K HA 0.086 4.406 4.320 0.000 0.000 0.196 121 K C 0.796 177.416 176.600 0.034 0.000 1.038 121 K CA 0.653 56.957 56.287 0.027 0.000 0.986 121 K CB 0.442 32.957 32.500 0.025 0.000 0.782 121 K HN 0.741 nan 8.250 nan 0.000 0.485 122 G N -0.317 108.513 108.800 0.050 0.000 2.488 122 G HA2 0.485 4.445 3.960 0.000 0.000 0.301 122 G HA3 0.485 4.445 3.960 0.000 0.000 0.301 122 G C -1.644 173.301 174.900 0.076 0.000 1.339 122 G CA -0.573 44.557 45.100 0.049 0.000 0.803 122 G HN 0.066 nan 8.290 nan 0.000 0.482 123 A N -0.744 122.110 122.820 0.058 0.000 2.520 123 A HA 0.546 4.866 4.320 0.000 0.000 0.235 123 A C -0.851 176.801 177.584 0.113 0.000 1.065 123 A CA 0.356 52.434 52.037 0.068 0.000 0.764 123 A CB 0.072 19.087 19.000 0.025 0.000 1.002 123 A HN 1.432 nan 8.150 nan 0.000 0.502 124 F N 1.140 121.090 119.950 0.000 0.000 2.518 124 F HA 0.544 5.071 4.527 0.000 0.000 0.323 124 F C -0.085 175.717 175.800 0.002 0.000 1.129 124 F CA 0.016 58.017 58.000 0.001 0.000 0.920 124 F CB 2.222 41.222 39.000 0.001 0.000 1.160 124 F HN 0.475 nan 8.300 nan 0.000 0.440 125 T N 5.896 120.070 114.554 -0.633 0.000 2.841 125 T HA 0.317 4.667 4.350 0.000 0.000 0.285 125 T C -0.459 173.903 174.700 -0.565 0.000 0.991 125 T CA -0.884 60.992 62.100 -0.375 0.000 0.966 125 T CB 1.300 70.030 68.868 -0.230 0.000 0.962 125 T HN 0.476 nan 8.240 nan 0.000 0.438 126 K N 1.846 122.155 120.400 -0.152 0.000 2.344 126 K HA -0.016 4.304 4.320 0.000 0.000 0.260 126 K C 1.662 178.217 176.600 -0.076 0.000 0.988 126 K CA -0.048 56.238 56.287 -0.001 0.000 0.909 126 K CB 0.640 33.210 32.500 0.116 0.000 0.968 126 K HN 0.781 nan 8.250 nan 0.000 0.505 127 E N 1.006 121.201 120.200 -0.008 0.000 2.268 127 E HA -0.204 4.146 4.350 0.000 0.000 0.195 127 E C 0.651 177.241 176.600 -0.017 0.000 0.995 127 E CA 1.437 57.823 56.400 -0.024 0.000 0.836 127 E CB -0.065 29.644 29.700 0.015 0.000 0.763 127 E HN 0.622 nan 8.360 nan 0.000 0.491 128 D N 0.154 120.554 120.400 -0.001 0.000 2.336 128 D HA 0.047 4.687 4.640 0.000 0.000 0.229 128 D C 1.323 177.615 176.300 -0.012 0.000 1.061 128 D CA 0.645 54.643 54.000 -0.003 0.000 0.875 128 D CB 0.340 41.146 40.800 0.009 0.000 0.904 128 D HN 0.369 nan 8.370 nan 0.000 0.525 129 G N 0.151 108.934 108.800 -0.028 0.000 2.175 129 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 129 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 129 G C -0.167 174.719 174.900 -0.022 0.000 0.982 129 G CA -0.067 45.012 45.100 -0.035 0.000 0.641 129 G HN 0.458 nan 8.290 nan 0.000 0.527 130 E N 1.455 121.653 120.200 -0.004 0.000 2.351 130 E HA 0.323 4.673 4.350 0.000 0.000 0.266 130 E C 0.327 176.940 176.600 0.022 0.000 1.031 130 E CA 0.071 56.480 56.400 0.015 0.000 0.911 130 E CB 0.559 30.279 29.700 0.033 0.000 0.986 130 E HN 0.370 nan 8.360 nan 0.000 0.446 131 K N 2.043 122.454 120.400 0.019 0.000 2.368 131 K HA 0.081 4.401 4.320 0.000 0.000 0.282 131 K C 0.369 177.011 176.600 0.070 0.000 1.035 131 K CA -0.344 55.960 56.287 0.028 0.000 0.973 131 K CB 1.195 33.705 32.500 0.016 0.000 0.957 131 K HN 0.272 nan 8.250 nan 0.000 0.474 132 V N 2.066 122.055 119.914 0.125 0.000 2.721 132 V HA 0.003 4.123 4.120 0.000 0.000 0.236 132 V C 0.297 176.454 176.094 0.105 0.000 1.116 132 V CA 0.270 62.655 62.300 0.143 0.000 1.148 132 V CB 0.870 32.845 31.823 0.253 0.000 0.886 132 V HN 0.668 nan 8.190 nan 0.000 0.490 133 V N -0.293 119.700 119.914 0.130 0.000 2.876 133 V HA 0.724 4.844 4.120 0.000 0.000 0.312 133 V C -0.958 175.180 176.094 0.073 0.000 1.085 133 V CA -0.954 61.396 62.300 0.084 0.000 0.945 133 V CB 1.815 33.683 31.823 0.075 0.000 1.017 133 V HN 0.480 nan 8.190 nan 0.000 0.428 134 D N 1.685 122.113 120.400 0.046 0.000 2.478 134 D HA 0.233 4.873 4.640 0.000 0.000 0.269 134 D C 0.900 177.220 176.300 0.033 0.000 1.232 134 D CA -0.076 53.944 54.000 0.033 0.000 1.059 134 D CB 0.804 41.617 40.800 0.022 0.000 1.104 134 D HN 0.636 nan 8.370 nan 0.000 0.566 135 E N -0.639 119.575 120.200 0.023 0.000 2.204 135 E HA -0.037 4.313 4.350 0.000 0.000 0.194 135 E C 1.723 178.335 176.600 0.020 0.000 0.989 135 E CA 1.490 57.903 56.400 0.021 0.000 0.824 135 E CB -0.628 29.080 29.700 0.013 0.000 0.756 135 E HN 0.508 nan 8.360 nan 0.000 0.477 136 A N -0.871 121.960 122.820 0.017 0.000 2.208 136 A HA 0.358 4.678 4.320 0.000 0.000 0.209 136 A C 1.755 179.349 177.584 0.017 0.000 1.161 136 A CA 0.985 53.031 52.037 0.015 0.000 0.782 136 A CB -0.420 18.587 19.000 0.012 0.000 0.816 136 A HN 0.453 nan 8.150 nan 0.000 0.477 137 G N -0.816 107.997 108.800 0.022 0.000 2.159 137 G HA2 -0.238 3.722 3.960 0.000 0.000 0.227 137 G HA3 -0.238 3.722 3.960 0.000 0.000 0.227 137 G C 0.203 175.116 174.900 0.020 0.000 0.986 137 G CA 0.325 45.439 45.100 0.023 0.000 0.651 137 G HN 0.711 nan 8.290 nan 0.000 0.523 138 K N 0.985 121.397 120.400 0.020 0.000 2.276 138 K HA 0.439 4.759 4.320 0.000 0.000 0.283 138 K C 0.622 177.236 176.600 0.023 0.000 1.044 138 K CA -0.825 55.473 56.287 0.017 0.000 0.944 138 K CB 0.355 32.864 32.500 0.014 0.000 1.012 138 K HN 0.026 nan 8.250 nan 0.000 0.472 139 R N 3.715 124.227 120.500 0.020 0.000 2.537 139 R HA 0.134 4.474 4.340 0.000 0.000 0.280 139 R C 0.274 176.587 176.300 0.023 0.000 1.058 139 R CA 0.039 56.153 56.100 0.023 0.000 1.057 139 R CB 0.097 30.407 30.300 0.016 0.000 0.973 139 R HN 0.612 nan 8.270 nan 0.000 0.438 140 L N 0.000 121.240 121.223 0.028 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.854 54.840 0.023 0.000 0.813 140 L CB 0.000 42.075 42.059 0.026 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502