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 3f5e_1_A DATA FIRST_RESID 13 DATA SEQUENCE HSPASGRYIQ QXLDQRcQEI AAELcQSGLR KXcVPSSRIV ARNAVGITHQ DATA SEQUENCE NTLQWRcFDT ASLLESNXXX NGVNcVDDcG HTIPcPGGVH RQNSNHATRH DATA SEQUENCE EILSKLVEEG VQRFcSPYQA SANKYcNDKF PGTIARRSKG FGNNVEVAWR DATA SEQUENCE cYEKASLLYS VYAEcASNcG TTWYcPGGRR GTSTELDKRH YTEEEGIRQA DATA SEQUENCE IGSVDSPcSE VEVcLPKDEN PPLcLDESGQ I 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.302 175.328 -0.043 0.000 0.993 13 H CA 0.000 56.048 56.048 0.001 0.000 1.023 13 H CB 0.000 29.793 29.762 0.052 0.000 1.292 14 S N 3.760 119.400 115.700 -0.101 0.000 2.584 14 S HA 0.470 4.969 4.470 0.049 0.000 0.273 14 S C -1.847 172.554 174.600 -0.332 0.000 1.311 14 S CA -0.839 57.247 58.200 -0.191 0.000 1.034 14 S CB 1.249 64.310 63.200 -0.232 0.000 0.939 14 S HN 0.792 nan 8.310 nan 0.000 0.513 15 P HA 0.345 nan 4.420 nan 0.000 0.230 15 P C -1.165 175.236 177.300 -1.500 0.000 1.791 15 P CA 0.014 62.440 63.100 -1.122 0.000 1.020 15 P CB -0.446 30.991 31.700 -0.437 0.000 1.977 16 A N 0.317 122.399 122.820 -1.229 0.000 2.572 16 A HA 0.529 4.878 4.320 0.049 0.000 0.295 16 A C -0.163 177.367 177.584 -0.089 0.000 1.072 16 A CA -0.675 51.012 52.037 -0.582 0.000 0.691 16 A CB 1.302 20.137 19.000 -0.275 0.000 1.291 16 A HN 0.162 nan 8.150 nan 0.000 0.404 17 S N 0.157 116.008 115.700 0.253 0.000 2.552 17 S HA 0.312 4.811 4.470 0.049 0.000 0.289 17 S C 1.421 176.057 174.600 0.060 0.000 1.304 17 S CA 0.507 58.889 58.200 0.303 0.000 1.063 17 S CB 0.421 63.733 63.200 0.187 0.000 0.848 17 S HN 1.575 nan 8.310 nan 0.000 0.499 18 G N 3.108 111.785 108.800 -0.205 0.000 2.813 18 G HA2 0.033 4.023 3.960 0.049 0.000 0.209 18 G HA3 0.033 4.023 3.960 0.049 0.000 0.209 18 G C 0.429 174.882 174.900 -0.745 0.000 1.150 18 G CA -0.353 44.293 45.100 -0.757 0.000 0.785 18 G HN 0.935 nan 8.290 nan 0.000 0.535 19 R N -1.429 118.836 120.500 -0.392 0.000 3.416 19 R HA -0.231 4.139 4.340 0.049 0.000 0.263 19 R C 0.444 176.599 176.300 -0.243 0.000 1.053 19 R CA 0.524 56.518 56.100 -0.177 0.000 0.705 19 R CB -2.306 27.984 30.300 -0.017 0.000 1.124 19 R HN 0.487 nan 8.270 nan 0.000 0.444 20 Y N 0.005 120.131 120.300 -0.291 0.000 2.242 20 Y HA -0.082 4.496 4.550 0.047 0.000 0.291 20 Y C 2.508 178.225 175.900 -0.305 0.000 1.137 20 Y CA 1.510 59.316 58.100 -0.490 0.000 1.181 20 Y CB -0.098 37.554 38.460 -1.347 0.000 0.989 20 Y HN 0.217 nan 8.280 nan 0.000 0.527 21 I N -0.483 120.050 120.570 -0.062 0.000 2.179 21 I HA -0.327 3.872 4.170 0.049 0.000 0.242 21 I C 2.479 178.592 176.117 -0.006 0.000 1.088 21 I CA 1.684 63.007 61.300 0.038 0.000 1.357 21 I CB -0.444 37.612 38.000 0.093 0.000 1.051 21 I HN 0.157 nan 8.210 nan 0.000 0.409 22 Q N 1.197 121.013 119.800 0.025 0.000 2.096 22 Q HA -0.152 4.217 4.340 0.049 0.000 0.204 22 Q C 1.171 177.180 176.000 0.016 0.000 0.982 22 Q CA 1.420 57.240 55.803 0.028 0.000 0.850 22 Q CB -0.168 28.642 28.738 0.120 0.000 0.901 22 Q HN 0.473 nan 8.270 nan 0.000 0.422 26 D N 1.240 121.634 120.400 -0.010 0.000 2.117 26 D HA -0.166 4.504 4.640 0.049 0.000 0.197 26 D C 1.954 178.270 176.300 0.027 0.000 0.987 26 D CA 1.544 55.562 54.000 0.031 0.000 0.829 26 D CB 0.052 40.879 40.800 0.044 0.000 0.961 26 D HN 0.405 nan 8.370 nan 0.000 0.460 27 Q N -0.167 119.644 119.800 0.019 0.000 2.079 27 Q HA -0.125 4.244 4.340 0.049 0.000 0.200 27 Q C 2.194 178.201 176.000 0.012 0.000 0.974 27 Q CA 0.946 56.761 55.803 0.020 0.000 0.840 27 Q CB 0.024 28.776 28.738 0.023 0.000 0.898 27 Q HN -0.000 nan 8.270 nan 0.000 0.430 28 R N 0.524 121.023 120.500 -0.002 0.000 2.075 28 R HA -0.081 4.288 4.340 0.049 0.000 0.232 28 R C 2.046 178.348 176.300 0.002 0.000 1.126 28 R CA 1.487 57.582 56.100 -0.009 0.000 0.963 28 R CB -0.926 29.353 30.300 -0.034 0.000 0.858 28 R HN 0.277 nan 8.270 nan 0.000 0.435 29 c N 0.358 118.965 118.600 0.011 0.000 2.425 29 c HA -0.066 4.533 4.570 0.049 0.000 0.277 29 c C 2.471 176.582 174.090 0.035 0.000 1.280 29 c CA 0.877 57.225 56.329 0.033 0.000 1.744 29 c CB -0.796 41.752 42.510 0.063 0.000 1.989 29 c HN 0.576 nan 8.230 nan 0.000 0.491 30 Q N 0.314 120.134 119.800 0.033 0.000 2.084 30 Q HA -0.228 4.141 4.340 0.049 0.000 0.202 30 Q C 2.184 178.198 176.000 0.023 0.000 0.978 30 Q CA 1.725 57.547 55.803 0.031 0.000 0.844 30 Q CB -0.226 28.531 28.738 0.032 0.000 0.898 30 Q HN 0.721 nan 8.270 nan 0.000 0.426 31 E N 0.692 120.903 120.200 0.018 0.000 2.077 31 E HA -0.196 4.183 4.350 0.049 0.000 0.193 31 E C 1.878 178.485 176.600 0.012 0.000 0.989 31 E CA 0.883 57.291 56.400 0.013 0.000 0.800 31 E CB -0.018 29.688 29.700 0.010 0.000 0.746 31 E HN 0.343 nan 8.360 nan 0.000 0.452 32 I N 0.962 121.540 120.570 0.013 0.000 2.179 32 I HA -0.266 3.933 4.170 0.049 0.000 0.242 32 I C 2.599 178.724 176.117 0.013 0.000 1.088 32 I CA 1.034 62.342 61.300 0.013 0.000 1.357 32 I CB -0.337 37.672 38.000 0.015 0.000 1.051 32 I HN 0.181 nan 8.210 nan 0.000 0.409 33 A N 0.767 123.597 122.820 0.017 0.000 1.908 33 A HA -0.246 4.103 4.320 0.049 0.000 0.218 33 A C 2.531 180.122 177.584 0.012 0.000 1.181 33 A CA 2.130 54.176 52.037 0.016 0.000 0.627 33 A CB -0.951 18.064 19.000 0.025 0.000 0.818 33 A HN 0.453 nan 8.150 nan 0.000 0.445 34 A N -0.679 122.150 122.820 0.013 0.000 1.933 34 A HA -0.148 4.201 4.320 0.049 0.000 0.218 34 A C 1.972 179.561 177.584 0.008 0.000 1.175 34 A CA 1.642 53.685 52.037 0.011 0.000 0.628 34 A CB -0.411 18.596 19.000 0.012 0.000 0.814 34 A HN 0.515 nan 8.150 nan 0.000 0.444 35 E N 0.045 120.249 120.200 0.007 0.000 2.051 35 E HA -0.144 4.235 4.350 0.049 0.000 0.192 35 E C 2.082 178.684 176.600 0.004 0.000 0.991 35 E CA 1.031 57.434 56.400 0.005 0.000 0.799 35 E CB -0.419 29.285 29.700 0.006 0.000 0.748 35 E HN 0.675 nan 8.360 nan 0.000 0.449 36 L N 0.502 121.727 121.223 0.003 0.000 2.046 36 L HA -0.207 4.162 4.340 0.049 0.000 0.208 36 L C 2.914 179.783 176.870 -0.002 0.000 1.077 36 L CA 1.025 55.864 54.840 -0.001 0.000 0.747 36 L CB -0.524 41.533 42.059 -0.004 0.000 0.896 36 L HN 0.272 nan 8.230 nan 0.000 0.432 37 c N -0.082 118.519 118.600 0.001 0.000 2.413 37 c HA -0.191 4.408 4.570 0.049 0.000 0.276 37 c C 2.951 177.041 174.090 0.001 0.000 1.236 37 c CA 0.919 57.248 56.329 0.001 0.000 1.735 37 c CB -0.630 41.883 42.510 0.004 0.000 2.031 37 c HN 0.519 nan 8.230 nan 0.000 0.474 38 Q N 0.606 120.407 119.800 0.002 0.000 2.226 38 Q HA -0.060 4.309 4.340 0.049 0.000 0.204 38 Q C 2.368 178.368 176.000 0.001 0.000 0.975 38 Q CA 1.586 57.390 55.803 0.002 0.000 0.866 38 Q CB -0.562 28.178 28.738 0.003 0.000 0.915 38 Q HN 0.721 nan 8.270 nan 0.000 0.440 39 S N -1.039 114.661 115.700 -0.000 0.000 2.607 39 S HA 0.159 4.658 4.470 0.049 0.000 0.224 39 S C 1.221 175.820 174.600 -0.003 0.000 0.969 39 S CA 0.693 58.892 58.200 -0.001 0.000 0.927 39 S CB 0.314 63.513 63.200 -0.001 0.000 0.772 39 S HN 0.602 nan 8.310 nan 0.000 0.533 40 G N 0.730 109.528 108.800 -0.003 0.000 2.184 40 G HA2 -0.196 3.793 3.960 0.049 0.000 0.206 40 G HA3 -0.196 3.793 3.960 0.049 0.000 0.206 40 G C -0.053 174.843 174.900 -0.007 0.000 0.995 40 G CA -0.302 44.796 45.100 -0.004 0.000 0.651 40 G HN 0.400 nan 8.290 nan 0.000 0.511 41 L N 2.390 123.608 121.223 -0.008 0.000 2.462 41 L HA 0.524 4.894 4.340 0.049 0.000 0.283 41 L C 1.847 178.710 176.870 -0.011 0.000 1.166 41 L CA 0.095 54.928 54.840 -0.013 0.000 0.964 41 L CB -0.118 41.931 42.059 -0.017 0.000 1.294 41 L HN 0.278 nan 8.230 nan 0.000 0.449 42 R N 2.352 122.845 120.500 -0.011 0.000 2.091 42 R HA -0.148 4.221 4.340 0.049 0.000 0.238 42 R C 0.875 177.170 176.300 -0.007 0.000 1.136 42 R CA 1.473 57.568 56.100 -0.008 0.000 0.959 42 R CB -0.381 29.914 30.300 -0.008 0.000 0.856 42 R HN 0.633 nan 8.270 nan 0.000 0.437 46 V N -0.047 119.876 119.914 0.016 0.000 3.114 46 V HA 0.915 5.064 4.120 0.049 0.000 0.308 46 V C -2.492 173.615 176.094 0.021 0.000 1.168 46 V CA -1.594 60.718 62.300 0.020 0.000 1.015 46 V CB 1.477 33.316 31.823 0.026 0.000 1.050 46 V HN 0.428 nan 8.190 nan 0.000 0.433 47 P HA 0.304 nan 4.420 nan 0.000 0.272 47 P C 0.868 178.185 177.300 0.028 0.000 1.230 47 P CA -0.033 63.080 63.100 0.022 0.000 0.788 47 P CB 1.112 32.825 31.700 0.021 0.000 0.949 48 S N 0.652 116.368 115.700 0.027 0.000 2.400 48 S HA -0.150 4.349 4.470 0.049 0.000 0.232 48 S C 1.881 176.503 174.600 0.037 0.000 1.025 48 S CA 1.679 59.899 58.200 0.032 0.000 0.993 48 S CB -0.711 62.506 63.200 0.029 0.000 0.808 48 S HN 0.763 nan 8.310 nan 0.000 0.478 49 S N 1.452 117.172 115.700 0.033 0.000 2.469 49 S HA -0.004 4.496 4.470 0.049 0.000 0.238 49 S C 1.539 176.164 174.600 0.042 0.000 0.998 49 S CA 0.537 58.758 58.200 0.035 0.000 0.957 49 S CB -0.257 62.960 63.200 0.029 0.000 0.764 49 S HN 0.357 nan 8.310 nan 0.000 0.514 50 R N 0.353 120.880 120.500 0.045 0.000 2.310 50 R HA 0.345 4.714 4.340 0.049 0.000 0.202 50 R C -0.245 176.100 176.300 0.075 0.000 0.933 50 R CA 0.178 56.311 56.100 0.055 0.000 1.054 50 R CB 0.032 30.361 30.300 0.048 0.000 0.985 50 R HN 0.414 nan 8.270 nan 0.000 0.489 51 I N 1.765 122.380 120.570 0.074 0.000 2.436 51 I HA 0.246 4.445 4.170 0.049 0.000 0.289 51 I C 0.033 176.211 176.117 0.102 0.000 1.010 51 I CA -1.024 60.333 61.300 0.095 0.000 1.098 51 I CB 1.848 39.893 38.000 0.074 0.000 1.266 51 I HN -0.285 nan 8.210 nan 0.000 0.434 52 V N 2.647 122.647 119.914 0.144 0.000 3.040 52 V HA 0.943 5.092 4.120 0.049 0.000 0.312 52 V C -0.134 176.088 176.094 0.215 0.000 1.115 52 V CA -0.967 61.420 62.300 0.145 0.000 0.998 52 V CB 1.777 33.673 31.823 0.122 0.000 1.042 52 V HN 0.770 nan 8.190 nan 0.000 0.433 53 A N 3.247 126.188 122.820 0.201 0.000 2.289 53 A HA 0.900 5.249 4.320 0.049 0.000 0.298 53 A C 0.015 177.872 177.584 0.456 0.000 1.208 53 A CA -0.624 51.599 52.037 0.311 0.000 0.845 53 A CB 0.379 19.473 19.000 0.156 0.000 1.125 53 A HN 0.791 nan 8.150 nan 0.000 0.517 54 R N 1.916 122.758 120.500 0.569 0.000 2.744 54 R HA 0.351 4.720 4.340 0.049 0.000 0.279 54 R C -1.155 175.216 176.300 0.119 0.000 0.977 54 R CA -0.741 55.546 56.100 0.312 0.000 0.906 54 R CB 1.753 32.037 30.300 -0.026 0.000 1.197 54 R HN 0.858 nan 8.270 nan 0.000 0.463 55 N N 1.115 119.518 118.700 -0.494 0.000 2.437 55 N HA 0.533 5.302 4.740 0.049 0.000 0.259 55 N C -1.440 173.854 175.510 -0.361 0.000 0.983 55 N CA 0.177 52.748 53.050 -0.797 0.000 0.937 55 N CB 1.319 38.854 38.487 -1.588 0.000 1.122 55 N HN 0.679 nan 8.380 nan 0.000 0.499 56 A N 2.125 124.833 122.820 -0.187 0.000 2.540 56 A HA 0.395 4.744 4.320 0.049 0.000 0.291 56 A C -0.389 177.164 177.584 -0.053 0.000 1.083 56 A CA -0.601 51.371 52.037 -0.109 0.000 0.650 56 A CB 0.173 19.108 19.000 -0.109 0.000 1.292 56 A HN 0.412 nan 8.150 nan 0.000 0.435 57 V N -0.798 119.093 119.914 -0.040 0.000 3.503 57 V HA 0.728 4.877 4.120 0.049 0.000 0.300 57 V C 0.832 176.935 176.094 0.015 0.000 1.099 57 V CA 0.811 63.102 62.300 -0.015 0.000 1.117 57 V CB 0.532 32.351 31.823 -0.007 0.000 1.122 57 V HN 1.904 nan 8.190 nan 0.000 0.476 58 G N 0.815 109.621 108.800 0.010 0.000 3.247 58 G HA2 0.594 4.583 3.960 0.049 0.000 0.163 58 G HA3 0.594 4.583 3.960 0.049 0.000 0.163 58 G C 0.036 175.053 174.900 0.195 0.000 1.206 58 G CA -0.488 44.619 45.100 0.011 0.000 0.918 58 G HN 1.242 nan 8.290 nan 0.000 0.625 59 I N -1.261 119.488 120.570 0.299 0.000 3.378 59 I HA 0.414 4.613 4.170 0.049 0.000 0.284 59 I C 0.364 176.522 176.117 0.068 0.000 1.157 59 I CA -0.544 60.862 61.300 0.176 0.000 1.193 59 I CB -0.048 38.026 38.000 0.123 0.000 1.461 59 I HN 0.251 nan 8.210 nan 0.000 0.674 60 T N 2.045 116.588 114.554 -0.019 0.000 2.923 60 T HA -0.035 4.344 4.350 0.049 0.000 0.304 60 T C 0.446 175.029 174.700 -0.194 0.000 1.044 60 T CA 0.945 62.939 62.100 -0.177 0.000 1.141 60 T CB -0.322 68.361 68.868 -0.309 0.000 1.023 60 T HN 0.883 nan 8.240 nan 0.000 0.533 61 H N -0.127 118.963 119.070 0.034 0.000 4.123 61 H HA -0.150 4.434 4.556 0.047 0.000 0.146 61 H C 0.416 175.759 175.328 0.024 0.000 0.800 61 H CA 1.358 57.421 56.048 0.025 0.000 1.256 61 H CB -1.192 28.584 29.762 0.022 0.000 0.848 61 H HN 0.715 nan 8.280 nan 0.000 0.462 62 Q N 1.559 121.438 119.800 0.131 0.000 2.835 62 Q HA 0.175 4.544 4.340 0.049 0.000 0.235 62 Q C 0.518 176.547 176.000 0.048 0.000 1.313 62 Q CA -0.240 55.614 55.803 0.085 0.000 1.053 62 Q CB 0.221 29.018 28.738 0.098 0.000 1.443 62 Q HN 0.287 nan 8.270 nan 0.000 0.576 63 N N 0.702 119.426 118.700 0.041 0.000 2.236 63 N HA -0.010 4.760 4.740 0.049 0.000 0.196 63 N C 0.280 175.785 175.510 -0.007 0.000 1.114 63 N CA 0.255 53.318 53.050 0.021 0.000 0.859 63 N CB 0.802 39.311 38.487 0.037 0.000 0.982 63 N HN 0.455 nan 8.380 nan 0.000 0.493 64 T N -1.628 112.911 114.554 -0.026 0.000 2.929 64 T HA 0.511 4.890 4.350 0.049 0.000 0.284 64 T C 0.324 174.971 174.700 -0.087 0.000 1.014 64 T CA -0.761 61.305 62.100 -0.057 0.000 1.051 64 T CB 1.337 70.161 68.868 -0.074 0.000 1.028 64 T HN -0.076 nan 8.240 nan 0.000 0.485 65 L N 2.914 124.074 121.223 -0.105 0.000 2.433 65 L HA 0.305 4.674 4.340 0.049 0.000 0.275 65 L C 0.620 177.365 176.870 -0.209 0.000 1.128 65 L CA -0.197 54.556 54.840 -0.144 0.000 0.875 65 L CB 0.124 42.097 42.059 -0.142 0.000 1.171 65 L HN 0.596 nan 8.230 nan 0.000 0.463 66 Q N 2.350 122.033 119.800 -0.195 0.000 2.451 66 Q HA 0.308 4.677 4.340 0.049 0.000 0.281 66 Q C -1.349 174.656 176.000 0.008 0.000 1.099 66 Q CA -0.694 55.005 55.803 -0.173 0.000 0.806 66 Q CB 2.258 30.902 28.738 -0.157 0.000 1.419 66 Q HN 0.456 nan 8.270 nan 0.000 0.427 67 W N 1.947 123.493 121.300 0.409 0.000 2.356 67 W HA 0.308 4.990 4.660 0.037 0.000 0.311 67 W C 0.448 177.043 176.519 0.128 0.000 1.328 67 W CA -0.008 57.471 57.345 0.223 0.000 1.251 67 W CB 0.717 30.262 29.460 0.142 0.000 1.280 67 W HN 0.178 nan 8.180 nan 0.000 0.524 68 R N 2.894 123.613 120.500 0.366 0.000 2.725 68 R HA 0.489 4.858 4.340 0.049 0.000 0.277 68 R C -1.518 174.838 176.300 0.094 0.000 0.987 68 R CA -1.037 55.105 56.100 0.070 0.000 0.901 68 R CB 1.462 31.549 30.300 -0.355 0.000 1.207 68 R HN 0.274 nan 8.270 nan 0.000 0.463 69 c N 2.671 121.266 118.600 -0.009 0.000 2.256 69 c HA 0.440 5.039 4.570 0.049 0.000 0.333 69 c C -0.417 173.665 174.090 -0.014 0.000 1.183 69 c CA -0.585 55.781 56.329 0.062 0.000 1.692 69 c CB -1.538 41.002 42.510 0.051 0.000 2.274 69 c HN 0.527 nan 8.230 nan 0.000 0.509 70 F N 1.833 121.857 119.950 0.123 0.000 2.422 70 F HA 0.299 4.852 4.527 0.044 0.000 0.333 70 F C 0.668 176.521 175.800 0.089 0.000 1.095 70 F CA -0.364 57.709 58.000 0.122 0.000 1.038 70 F CB 0.749 39.803 39.000 0.090 0.000 1.156 70 F HN 0.455 nan 8.300 nan 0.000 0.483 71 D N 1.672 122.231 120.400 0.266 0.000 2.338 71 D HA 0.021 4.690 4.640 0.049 0.000 0.255 71 D C 1.329 177.741 176.300 0.188 0.000 1.237 71 D CA 0.081 54.186 54.000 0.176 0.000 0.883 71 D CB 1.136 42.005 40.800 0.115 0.000 1.087 71 D HN 0.687 nan 8.370 nan 0.000 0.485 72 T N 1.598 116.234 114.554 0.137 0.000 2.803 72 T HA -0.188 4.191 4.350 0.049 0.000 0.269 72 T C 1.821 176.565 174.700 0.073 0.000 1.052 72 T CA 1.063 63.218 62.100 0.093 0.000 1.136 72 T CB -0.263 68.644 68.868 0.065 0.000 0.864 72 T HN 0.347 nan 8.240 nan 0.000 0.467 73 A N 1.774 124.637 122.820 0.071 0.000 2.125 73 A HA 0.047 4.397 4.320 0.049 0.000 0.219 73 A C 2.571 180.192 177.584 0.062 0.000 1.156 73 A CA 1.680 53.749 52.037 0.054 0.000 0.671 73 A CB -0.785 18.241 19.000 0.043 0.000 0.794 73 A HN 0.770 nan 8.150 nan 0.000 0.459 74 S N -1.206 114.549 115.700 0.092 0.000 2.535 74 S HA 0.352 4.851 4.470 0.049 0.000 0.214 74 S C 0.448 175.127 174.600 0.133 0.000 0.980 74 S CA -0.448 57.814 58.200 0.103 0.000 0.907 74 S CB -0.422 62.855 63.200 0.128 0.000 0.790 74 S HN 0.340 nan 8.310 nan 0.000 0.510 75 L N 2.037 123.319 121.223 0.099 0.000 2.417 75 L HA 0.416 4.785 4.340 0.049 0.000 0.268 75 L C 0.124 177.021 176.870 0.045 0.000 1.158 75 L CA -0.692 54.173 54.840 0.043 0.000 0.819 75 L CB 0.836 42.871 42.059 -0.040 0.000 1.112 75 L HN 0.209 nan 8.230 nan 0.000 0.458 76 L N 1.421 122.661 121.223 0.029 0.000 2.439 76 L HA 0.227 4.596 4.340 0.049 0.000 0.261 76 L C 1.604 178.469 176.870 -0.009 0.000 1.153 76 L CA -0.036 54.816 54.840 0.020 0.000 0.808 76 L CB 0.687 42.744 42.059 -0.003 0.000 1.126 76 L HN 0.822 nan 8.230 nan 0.000 0.460 77 E N 0.940 121.137 120.200 -0.004 0.000 2.268 77 E HA 0.173 4.552 4.350 0.049 0.000 0.195 77 E C 0.813 177.400 176.600 -0.022 0.000 0.995 77 E CA 1.258 57.651 56.400 -0.011 0.000 0.836 77 E CB -0.165 29.533 29.700 -0.004 0.000 0.763 77 E HN 0.845 nan 8.360 nan 0.000 0.491 78 S N -1.990 113.693 115.700 -0.028 0.000 2.556 78 S HA 0.602 5.102 4.470 0.049 0.000 0.271 78 S C 0.525 175.098 174.600 -0.045 0.000 1.135 78 S CA 0.235 58.414 58.200 -0.034 0.000 0.858 78 S CB 0.058 63.242 63.200 -0.027 0.000 1.114 78 S HN 1.346 nan 8.310 nan 0.000 0.468 84 G N 0.758 109.511 108.800 -0.079 0.000 2.636 84 G HA2 0.462 4.451 3.960 0.049 0.000 0.246 84 G HA3 0.462 4.451 3.960 0.049 0.000 0.246 84 G C 0.333 175.146 174.900 -0.145 0.000 1.216 84 G CA 0.121 45.162 45.100 -0.099 0.000 0.854 84 G HN 0.527 nan 8.290 nan 0.000 0.572 85 V N -0.808 118.998 119.914 -0.181 0.000 2.713 85 V HA 0.635 4.785 4.120 0.049 0.000 0.307 85 V C -0.354 175.623 176.094 -0.194 0.000 1.052 85 V CA -1.469 60.687 62.300 -0.240 0.000 0.967 85 V CB 1.881 33.491 31.823 -0.355 0.000 1.019 85 V HN 0.644 nan 8.190 nan 0.000 0.459 86 N N 1.521 120.086 118.700 -0.224 0.000 2.269 86 N HA 0.577 5.346 4.740 0.049 0.000 0.304 86 N C -0.940 174.420 175.510 -0.249 0.000 1.072 86 N CA -0.260 52.657 53.050 -0.221 0.000 0.802 86 N CB 1.963 40.316 38.487 -0.223 0.000 1.348 86 N HN 0.836 nan 8.380 nan 0.000 0.484 87 c N 0.290 118.690 118.600 -0.333 0.000 2.484 87 c HA 0.626 5.225 4.570 0.049 0.000 0.409 87 c C 0.390 174.358 174.090 -0.203 0.000 1.434 87 c CA -0.589 55.482 56.329 -0.429 0.000 1.913 87 c CB 1.837 43.601 42.510 -1.243 0.000 2.028 87 c HN 0.449 nan 8.230 nan 0.000 0.516 88 V N 1.664 121.572 119.914 -0.009 0.000 2.656 88 V HA 0.480 4.629 4.120 0.049 0.000 0.307 88 V C -0.976 175.344 176.094 0.375 0.000 1.051 88 V CA -0.327 62.137 62.300 0.274 0.000 0.893 88 V CB 1.869 33.956 31.823 0.439 0.000 0.999 88 V HN 1.065 nan 8.190 nan 0.000 0.426 89 D N 3.390 124.019 120.400 0.382 0.000 2.411 89 D HA 0.188 4.857 4.640 0.049 0.000 0.251 89 D C 0.295 176.730 176.300 0.225 0.000 1.201 89 D CA -0.341 53.845 54.000 0.309 0.000 0.996 89 D CB 0.693 41.643 40.800 0.251 0.000 1.101 89 D HN 0.415 nan 8.370 nan 0.000 0.504 90 D N -0.625 119.892 120.400 0.195 0.000 2.336 90 D HA 0.027 4.696 4.640 0.049 0.000 0.229 90 D C 0.396 176.830 176.300 0.223 0.000 1.061 90 D CA 0.155 54.282 54.000 0.212 0.000 0.875 90 D CB -0.324 40.610 40.800 0.224 0.000 0.904 90 D HN 0.312 nan 8.370 nan 0.000 0.525 91 c N -0.538 118.182 118.600 0.200 0.000 2.974 91 c HA 0.415 5.014 4.570 0.049 0.000 0.282 91 c C 1.707 175.745 174.090 -0.085 0.000 1.292 91 c CA 0.163 56.578 56.329 0.144 0.000 1.710 91 c CB -0.566 42.111 42.510 0.278 0.000 2.036 91 c HN 0.500 nan 8.230 nan 0.000 0.629 92 G N 1.122 109.912 108.800 -0.017 0.000 2.136 92 G HA2 -0.170 3.820 3.960 0.049 0.000 0.242 92 G HA3 -0.170 3.820 3.960 0.049 0.000 0.242 92 G C -0.184 174.629 174.900 -0.144 0.000 0.989 92 G CA -0.145 44.918 45.100 -0.062 0.000 0.682 92 G HN 0.674 nan 8.290 nan 0.000 0.522 93 H N 1.063 120.251 119.070 0.196 0.000 2.489 93 H HA 0.469 5.053 4.556 0.047 0.000 0.322 93 H C 0.796 176.232 175.328 0.180 0.000 1.091 93 H CA 0.536 56.690 56.048 0.177 0.000 1.291 93 H CB 1.178 31.034 29.762 0.157 0.000 1.436 93 H HN 0.382 nan 8.280 nan 0.000 0.480 94 T N 1.591 116.286 114.554 0.234 0.000 2.832 94 T HA 0.598 4.977 4.350 0.049 0.000 0.296 94 T C 0.452 175.207 174.700 0.092 0.000 0.968 94 T CA -0.643 61.523 62.100 0.110 0.000 1.107 94 T CB 0.282 69.125 68.868 -0.043 0.000 0.916 94 T HN 0.398 nan 8.240 nan 0.000 0.517 95 I N 3.547 124.151 120.570 0.057 0.000 2.656 95 I HA 0.359 4.558 4.170 0.049 0.000 0.292 95 I C -2.639 173.485 176.117 0.011 0.000 1.144 95 I CA -3.107 58.245 61.300 0.087 0.000 1.038 95 I CB 2.925 41.062 38.000 0.229 0.000 1.244 95 I HN 0.370 nan 8.210 nan 0.000 0.420 96 P HA -0.031 nan 4.420 nan 0.000 0.261 96 P C -0.829 176.476 177.300 0.008 0.000 1.183 96 P CA -0.078 63.011 63.100 -0.018 0.000 0.761 96 P CB 0.089 31.788 31.700 -0.002 0.000 0.785 97 c N 3.095 121.662 118.600 -0.054 0.000 2.822 97 c HA 0.756 5.355 4.570 0.049 0.000 0.341 97 c C -2.579 171.493 174.090 -0.030 0.000 1.301 97 c CA -3.098 53.223 56.329 -0.013 0.000 1.706 97 c CB 0.434 42.892 42.510 -0.085 0.000 2.178 97 c HN 0.325 nan 8.230 nan 0.000 0.481 98 P HA 0.467 nan 4.420 nan 0.000 0.265 98 P C 0.421 177.689 177.300 -0.053 0.000 1.193 98 P CA 2.149 65.239 63.100 -0.018 0.000 0.765 98 P CB -0.048 31.654 31.700 0.003 0.000 0.823 99 G N 0.999 109.764 108.800 -0.058 0.000 2.423 99 G HA2 0.426 4.415 3.960 0.049 0.000 0.684 99 G HA3 0.426 4.415 3.960 0.049 0.000 0.684 99 G C -0.877 173.960 174.900 -0.105 0.000 1.309 99 G CA -0.458 44.594 45.100 -0.080 0.000 0.950 99 G HN 0.753 nan 8.290 nan 0.000 0.587 100 G N -1.742 106.993 108.800 -0.109 0.000 2.690 100 G HA2 0.764 4.753 3.960 0.049 0.000 0.293 100 G HA3 0.764 4.753 3.960 0.049 0.000 0.293 100 G C -0.797 174.037 174.900 -0.110 0.000 1.399 100 G CA 0.059 45.093 45.100 -0.110 0.000 0.890 100 G HN 1.472 nan 8.290 nan 0.000 0.485 101 V N 1.813 121.669 119.914 -0.097 0.000 2.530 101 V HA 0.210 4.359 4.120 0.049 0.000 0.282 101 V C 0.149 176.288 176.094 0.076 0.000 1.048 101 V CA -0.683 61.616 62.300 -0.002 0.000 0.997 101 V CB 1.207 33.051 31.823 0.035 0.000 0.987 101 V HN 0.743 nan 8.190 nan 0.000 0.477 102 H N 6.315 125.424 119.070 0.065 0.000 2.846 102 H HA 0.258 4.843 4.556 0.047 0.000 0.278 102 H C 1.074 176.449 175.328 0.078 0.000 1.117 102 H CA -0.455 55.627 56.048 0.058 0.000 1.406 102 H CB 0.694 30.491 29.762 0.057 0.000 1.445 102 H HN 0.493 nan 8.280 nan 0.000 0.469 103 R N 3.235 123.851 120.500 0.193 0.000 2.241 103 R HA -0.098 4.271 4.340 0.049 0.000 0.224 103 R C 1.095 177.508 176.300 0.188 0.000 1.101 103 R CA 0.803 56.996 56.100 0.155 0.000 0.995 103 R CB 0.162 30.489 30.300 0.045 0.000 0.870 103 R HN 0.622 nan 8.270 nan 0.000 0.463 104 Q N -0.635 119.366 119.800 0.336 0.000 2.390 104 Q HA 0.142 4.511 4.340 0.049 0.000 0.216 104 Q C 0.811 176.839 176.000 0.047 0.000 0.916 104 Q CA 0.833 56.741 55.803 0.175 0.000 0.911 104 Q CB 0.275 29.122 28.738 0.182 0.000 1.035 104 Q HN 0.401 nan 8.270 nan 0.000 0.541 105 N N -0.428 118.222 118.700 -0.083 0.000 2.214 105 N HA 0.138 4.907 4.740 0.049 0.000 0.214 105 N C -0.488 174.969 175.510 -0.088 0.000 1.132 105 N CA -0.186 52.695 53.050 -0.281 0.000 0.856 105 N CB 0.799 38.837 38.487 -0.748 0.000 1.020 105 N HN -0.059 nan 8.380 nan 0.000 0.509 106 S N 1.342 117.096 115.700 0.091 0.000 2.549 106 S HA 0.009 4.508 4.470 0.049 0.000 0.286 106 S C -0.048 174.598 174.600 0.076 0.000 1.314 106 S CA -0.253 58.083 58.200 0.226 0.000 1.062 106 S CB 0.241 63.744 63.200 0.505 0.000 0.865 106 S HN 0.250 nan 8.310 nan 0.000 0.498 107 N N 3.808 122.573 118.700 0.109 0.000 2.609 107 N HA 0.303 5.072 4.740 0.049 0.000 0.234 107 N C -0.737 174.780 175.510 0.012 0.000 1.001 107 N CA -0.473 52.572 53.050 -0.008 0.000 0.926 107 N CB 0.212 38.710 38.487 0.019 0.000 1.130 107 N HN 0.863 nan 8.380 nan 0.000 0.510 108 H N 0.398 119.389 119.070 -0.132 0.000 2.990 108 H HA 0.775 5.360 4.556 0.050 0.000 0.343 108 H C -1.878 173.315 175.328 -0.226 0.000 1.270 108 H CA -1.278 54.576 56.048 -0.324 0.000 1.118 108 H CB 1.169 30.393 29.762 -0.897 0.000 1.861 108 H HN 0.346 nan 8.280 nan 0.000 0.544 109 A N 1.698 124.496 122.820 -0.036 0.000 2.375 109 A HA 0.408 4.757 4.320 0.049 0.000 0.291 109 A C -0.497 177.110 177.584 0.039 0.000 1.160 109 A CA -0.698 51.338 52.037 -0.002 0.000 0.747 109 A CB 0.912 19.905 19.000 -0.012 0.000 1.170 109 A HN 0.643 nan 8.150 nan 0.000 0.458 110 T N 3.215 117.824 114.554 0.091 0.000 2.834 110 T HA 0.337 4.716 4.350 0.049 0.000 0.298 110 T C 0.276 175.036 174.700 0.101 0.000 0.966 110 T CA 0.126 62.278 62.100 0.088 0.000 1.141 110 T CB 0.148 69.072 68.868 0.093 0.000 0.905 110 T HN 0.483 nan 8.240 nan 0.000 0.535 111 R N 1.763 122.349 120.500 0.142 0.000 2.638 111 R HA 0.121 4.490 4.340 0.049 0.000 0.261 111 R C 0.227 176.635 176.300 0.181 0.000 1.515 111 R CA -0.401 55.776 56.100 0.127 0.000 1.623 111 R CB -0.171 30.176 30.300 0.078 0.000 1.347 111 R HN 0.723 nan 8.270 nan 0.000 0.705 112 H N 1.075 120.222 119.070 0.127 0.000 2.389 112 H HA 0.011 4.584 4.556 0.028 0.000 0.299 112 H C 1.152 176.565 175.328 0.141 0.000 1.081 112 H CA 2.169 58.327 56.048 0.184 0.000 1.345 112 H CB 0.709 30.559 29.762 0.146 0.000 1.393 112 H HN 0.384 nan 8.280 nan 0.000 0.520 113 E N -0.494 119.749 120.200 0.072 0.000 2.028 113 E HA -0.106 4.273 4.350 0.049 0.000 0.190 113 E C 2.065 178.636 176.600 -0.049 0.000 0.984 113 E CA 1.074 57.474 56.400 -0.001 0.000 0.800 113 E CB -0.065 29.661 29.700 0.042 0.000 0.758 113 E HN 0.350 nan 8.360 nan 0.000 0.448 114 I N 1.136 121.688 120.570 -0.028 0.000 2.226 114 I HA -0.223 3.976 4.170 0.049 0.000 0.245 114 I C 1.905 177.955 176.117 -0.111 0.000 1.100 114 I CA 1.355 62.624 61.300 -0.051 0.000 1.374 114 I CB -0.107 37.876 38.000 -0.027 0.000 1.057 114 I HN 0.074 nan 8.210 nan 0.000 0.413 115 L N -0.664 120.473 121.223 -0.143 0.000 2.056 115 L HA -0.158 4.211 4.340 0.049 0.000 0.207 115 L C 2.486 179.093 176.870 -0.438 0.000 1.078 115 L CA 1.292 55.942 54.840 -0.316 0.000 0.749 115 L CB -0.781 41.081 42.059 -0.329 0.000 0.901 115 L HN 0.123 nan 8.230 nan 0.000 0.433 116 S N -0.157 115.354 115.700 -0.315 0.000 2.382 116 S HA -0.203 4.296 4.470 0.049 0.000 0.228 116 S C 1.947 176.460 174.600 -0.145 0.000 1.027 116 S CA 1.401 59.469 58.200 -0.221 0.000 0.991 116 S CB -0.157 62.897 63.200 -0.245 0.000 0.823 116 S HN 0.223 nan 8.310 nan 0.000 0.469 117 K N 1.826 122.151 120.400 -0.124 0.000 2.057 117 K HA 0.088 4.438 4.320 0.049 0.000 0.206 117 K C 1.791 178.342 176.600 -0.082 0.000 1.050 117 K CA 1.166 57.406 56.287 -0.078 0.000 0.935 117 K CB -0.636 31.829 32.500 -0.058 0.000 0.715 117 K HN 0.310 nan 8.250 nan 0.000 0.439 118 L N -0.178 120.975 121.223 -0.117 0.000 2.083 118 L HA -0.167 4.202 4.340 0.049 0.000 0.209 118 L C 2.209 179.023 176.870 -0.094 0.000 1.083 118 L CA 0.870 55.648 54.840 -0.103 0.000 0.752 118 L CB -0.435 41.544 42.059 -0.133 0.000 0.899 118 L HN -0.002 nan 8.230 nan 0.000 0.433 119 V N -0.007 119.814 119.914 -0.155 0.000 2.261 119 V HA -0.299 3.850 4.120 0.049 0.000 0.246 119 V C 2.364 178.446 176.094 -0.020 0.000 1.047 119 V CA 1.959 64.204 62.300 -0.091 0.000 1.015 119 V CB -0.549 31.215 31.823 -0.098 0.000 0.642 119 V HN 0.467 nan 8.190 nan 0.000 0.446 120 E N -0.031 120.152 120.200 -0.029 0.000 2.070 120 E HA -0.293 4.086 4.350 0.049 0.000 0.197 120 E C 2.230 178.823 176.600 -0.012 0.000 1.004 120 E CA 1.823 58.215 56.400 -0.014 0.000 0.805 120 E CB -0.231 29.459 29.700 -0.017 0.000 0.744 120 E HN 0.696 nan 8.360 nan 0.000 0.451 121 E N -0.025 120.164 120.200 -0.019 0.000 2.077 121 E HA -0.159 4.220 4.350 0.049 0.000 0.193 121 E C 2.256 178.847 176.600 -0.014 0.000 0.989 121 E CA 0.955 57.341 56.400 -0.024 0.000 0.800 121 E CB -0.259 29.426 29.700 -0.025 0.000 0.746 121 E HN 0.353 nan 8.360 nan 0.000 0.452 122 G N 0.881 109.713 108.800 0.054 0.000 2.418 122 G HA2 -0.237 3.753 3.960 0.049 0.000 0.217 122 G HA3 -0.237 3.753 3.960 0.049 0.000 0.217 122 G C 1.751 176.759 174.900 0.180 0.000 1.158 122 G CA 0.707 45.925 45.100 0.196 0.000 0.771 122 G HN 0.120 nan 8.290 nan 0.000 0.545 123 V N 0.687 120.665 119.914 0.106 0.000 2.287 123 V HA -0.237 3.912 4.120 0.049 0.000 0.248 123 V C 3.054 179.163 176.094 0.026 0.000 1.053 123 V CA 2.038 64.388 62.300 0.083 0.000 1.027 123 V CB -0.424 31.421 31.823 0.037 0.000 0.646 123 V HN 0.323 nan 8.190 nan 0.000 0.447 124 Q N -0.142 119.642 119.800 -0.027 0.000 2.096 124 Q HA -0.199 4.170 4.340 0.049 0.000 0.204 124 Q C 2.378 178.294 176.000 -0.141 0.000 0.982 124 Q CA 1.720 57.482 55.803 -0.069 0.000 0.850 124 Q CB -0.418 28.276 28.738 -0.073 0.000 0.901 124 Q HN 0.627 nan 8.270 nan 0.000 0.422 125 R N -0.970 119.365 120.500 -0.275 0.000 2.062 125 R HA -0.018 4.352 4.340 0.049 0.000 0.229 125 R C 1.715 177.707 176.300 -0.513 0.000 1.128 125 R CA 1.137 56.893 56.100 -0.574 0.000 0.960 125 R CB -0.023 29.590 30.300 -1.145 0.000 0.855 125 R HN 0.208 nan 8.270 nan 0.000 0.432 126 F N -1.271 118.709 119.950 0.050 0.000 2.724 126 F HA 0.197 4.752 4.527 0.046 0.000 0.306 126 F C 0.801 176.655 175.800 0.089 0.000 1.100 126 F CA -0.872 57.187 58.000 0.098 0.000 1.255 126 F CB 0.133 39.241 39.000 0.179 0.000 1.072 126 F HN -0.039 nan 8.300 nan 0.000 0.589 127 c N 1.767 120.484 118.600 0.195 0.000 2.373 127 c HA 0.515 5.114 4.570 0.049 0.000 0.354 127 c C 1.010 175.156 174.090 0.094 0.000 1.249 127 c CA -0.860 55.561 56.329 0.153 0.000 1.784 127 c CB -1.167 41.419 42.510 0.126 0.000 2.408 127 c HN 0.321 nan 8.230 nan 0.000 0.542 128 S N 7.115 122.867 115.700 0.086 0.000 2.544 128 S HA 0.138 4.637 4.470 0.049 0.000 0.290 128 S C -1.190 173.453 174.600 0.073 0.000 1.276 128 S CA -0.553 57.683 58.200 0.060 0.000 1.075 128 S CB 0.709 63.928 63.200 0.032 0.000 0.849 128 S HN 0.757 nan 8.310 nan 0.000 0.494 129 P HA -0.080 nan 4.420 nan 0.000 0.219 129 P C 0.411 177.635 177.300 -0.126 0.000 1.146 129 P CA 1.248 64.305 63.100 -0.072 0.000 0.808 129 P CB -0.038 31.562 31.700 -0.168 0.000 0.779 130 Y N -0.583 119.696 120.300 -0.035 0.000 2.200 130 Y HA -0.171 4.408 4.550 0.049 0.000 0.290 130 Y C 2.784 178.662 175.900 -0.037 0.000 1.137 130 Y CA 1.284 59.354 58.100 -0.049 0.000 1.163 130 Y CB -0.981 37.443 38.460 -0.061 0.000 0.988 130 Y HN -0.074 nan 8.280 nan 0.000 0.518 131 Q N 0.605 120.502 119.800 0.161 0.000 2.079 131 Q HA -0.113 4.256 4.340 0.049 0.000 0.200 131 Q C 2.313 178.389 176.000 0.126 0.000 0.974 131 Q CA 1.669 57.558 55.803 0.144 0.000 0.840 131 Q CB -0.557 28.287 28.738 0.177 0.000 0.898 131 Q HN 0.393 nan 8.270 nan 0.000 0.430 132 A N -0.462 122.422 122.820 0.107 0.000 1.883 132 A HA -0.222 4.127 4.320 0.049 0.000 0.217 132 A C 2.332 179.960 177.584 0.073 0.000 1.186 132 A CA 2.034 54.134 52.037 0.104 0.000 0.624 132 A CB -1.238 17.801 19.000 0.065 0.000 0.822 132 A HN 0.453 nan 8.150 nan 0.000 0.444 133 S N -0.670 115.042 115.700 0.019 0.000 2.368 133 S HA -0.053 4.446 4.470 0.049 0.000 0.225 133 S C 2.199 176.821 174.600 0.036 0.000 1.030 133 S CA 1.610 59.811 58.200 0.002 0.000 0.999 133 S CB -0.497 62.664 63.200 -0.066 0.000 0.844 133 S HN 0.837 nan 8.310 nan 0.000 0.459 134 A N 2.020 124.848 122.820 0.012 0.000 1.902 134 A HA -0.118 4.231 4.320 0.049 0.000 0.217 134 A C 2.004 179.671 177.584 0.138 0.000 1.181 134 A CA 1.813 53.857 52.037 0.011 0.000 0.623 134 A CB -0.893 18.049 19.000 -0.098 0.000 0.818 134 A HN 0.598 nan 8.150 nan 0.000 0.443 135 N N -0.160 118.617 118.700 0.128 0.000 2.120 135 N HA -0.159 4.611 4.740 0.049 0.000 0.188 135 N C 1.672 177.253 175.510 0.117 0.000 1.024 135 N CA 1.695 54.813 53.050 0.113 0.000 0.852 135 N CB -0.348 38.204 38.487 0.109 0.000 1.003 135 N HN 0.719 nan 8.380 nan 0.000 0.424 136 K N 0.014 120.487 120.400 0.122 0.000 2.025 136 K HA -0.178 4.171 4.320 0.049 0.000 0.207 136 K C 2.190 178.840 176.600 0.083 0.000 1.049 136 K CA 0.885 57.229 56.287 0.094 0.000 0.933 136 K CB -0.359 32.186 32.500 0.076 0.000 0.714 136 K HN 0.159 nan 8.250 nan 0.000 0.438 137 Y N 1.054 121.357 120.300 0.006 0.000 2.081 137 Y HA -0.381 4.199 4.550 0.050 0.000 0.280 137 Y C 2.203 178.116 175.900 0.021 0.000 1.163 137 Y CA 2.038 60.136 58.100 -0.003 0.000 1.135 137 Y CB -0.683 37.770 38.460 -0.013 0.000 0.970 137 Y HN 0.190 nan 8.280 nan 0.000 0.498 138 c N 0.380 119.041 118.600 0.100 0.000 2.432 138 c HA -0.191 4.408 4.570 0.049 0.000 0.277 138 c C 2.624 176.722 174.090 0.014 0.000 1.249 138 c CA 1.739 58.121 56.329 0.089 0.000 1.725 138 c CB -1.675 40.982 42.510 0.245 0.000 2.028 138 c HN 0.760 nan 8.230 nan 0.000 0.477 139 N N 0.923 119.636 118.700 0.021 0.000 2.188 139 N HA -0.118 4.651 4.740 0.049 0.000 0.184 139 N C 1.162 176.634 175.510 -0.064 0.000 1.018 139 N CA 1.521 54.581 53.050 0.016 0.000 0.858 139 N CB -0.263 38.256 38.487 0.053 0.000 0.989 139 N HN 0.404 nan 8.380 nan 0.000 0.426 140 D N -0.036 120.291 120.400 -0.122 0.000 2.117 140 D HA -0.144 4.526 4.640 0.049 0.000 0.197 140 D C 1.659 177.777 176.300 -0.304 0.000 0.987 140 D CA 1.015 54.908 54.000 -0.178 0.000 0.829 140 D CB -0.098 40.598 40.800 -0.172 0.000 0.961 140 D HN 0.370 nan 8.370 nan 0.000 0.460 141 K N -1.092 119.021 120.400 -0.479 0.000 2.137 141 K HA 0.001 4.350 4.320 0.049 0.000 0.202 141 K C -0.240 175.776 176.600 -0.974 0.000 1.052 141 K CA 0.543 56.356 56.287 -0.791 0.000 0.961 141 K CB 0.281 32.146 32.500 -1.059 0.000 0.741 141 K HN -0.013 nan 8.250 nan 0.000 0.452 142 F N 1.398 121.194 119.950 -0.256 0.000 2.810 142 F HA 0.344 4.899 4.527 0.046 0.000 0.373 142 F C -2.505 173.231 175.800 -0.108 0.000 1.174 142 F CA -2.849 55.003 58.000 -0.247 0.000 1.141 142 F CB 1.389 40.167 39.000 -0.369 0.000 1.420 142 F HN -0.150 nan 8.300 nan 0.000 0.518 143 P HA 0.146 nan 4.420 nan 0.000 0.261 143 P C 0.968 178.325 177.300 0.095 0.000 1.173 143 P CA 1.367 64.496 63.100 0.048 0.000 0.760 143 P CB 0.711 32.424 31.700 0.022 0.000 0.783 144 G N 1.636 110.494 108.800 0.097 0.000 2.234 144 G HA2 -0.224 3.765 3.960 0.049 0.000 0.235 144 G HA3 -0.224 3.765 3.960 0.049 0.000 0.235 144 G C 0.367 175.340 174.900 0.122 0.000 0.997 144 G CA 0.268 45.434 45.100 0.110 0.000 0.623 144 G HN 0.797 nan 8.290 nan 0.000 0.514 145 T N 0.046 114.687 114.554 0.145 0.000 2.882 145 T HA 0.676 5.055 4.350 0.049 0.000 0.287 145 T C 0.574 175.331 174.700 0.094 0.000 1.014 145 T CA 0.059 62.258 62.100 0.166 0.000 1.049 145 T CB 1.933 70.949 68.868 0.247 0.000 1.001 145 T HN 1.437 nan 8.240 nan 0.000 0.525 146 I N -1.603 119.033 120.570 0.110 0.000 3.002 146 I HA 0.848 5.048 4.170 0.049 0.000 0.310 146 I C -0.463 175.791 176.117 0.229 0.000 1.087 146 I CA -1.950 59.377 61.300 0.044 0.000 1.017 146 I CB 1.854 39.774 38.000 -0.134 0.000 1.226 146 I HN 0.830 nan 8.210 nan 0.000 0.443 147 A N 3.747 126.718 122.820 0.252 0.000 2.309 147 A HA 0.853 5.202 4.320 0.049 0.000 0.298 147 A C -0.316 177.560 177.584 0.487 0.000 1.165 147 A CA -0.606 51.683 52.037 0.419 0.000 0.821 147 A CB 0.597 19.828 19.000 0.385 0.000 1.102 147 A HN 0.716 nan 8.150 nan 0.000 0.500 148 R N 0.687 121.520 120.500 0.555 0.000 2.739 148 R HA 0.382 4.751 4.340 0.049 0.000 0.271 148 R C -0.975 175.321 176.300 -0.006 0.000 1.010 148 R CA -0.794 55.451 56.100 0.241 0.000 0.897 148 R CB 1.887 32.197 30.300 0.015 0.000 1.236 148 R HN 0.845 nan 8.270 nan 0.000 0.466 149 R N 1.074 121.156 120.500 -0.697 0.000 2.287 149 R HA 0.369 4.738 4.340 0.049 0.000 0.327 149 R C -0.647 175.451 176.300 -0.337 0.000 1.109 149 R CA 0.154 55.760 56.100 -0.823 0.000 1.013 149 R CB 0.448 29.829 30.300 -1.530 0.000 1.126 149 R HN 0.637 nan 8.270 nan 0.000 0.503 150 S N 2.147 117.785 115.700 -0.102 0.000 2.880 150 S HA 0.471 4.971 4.470 0.049 0.000 0.308 150 S C -1.411 173.190 174.600 0.001 0.000 1.195 150 S CA -0.872 57.283 58.200 -0.075 0.000 0.866 150 S CB 0.922 63.999 63.200 -0.204 0.000 1.254 150 S HN 0.417 nan 8.310 nan 0.000 0.571 151 K N 0.892 121.271 120.400 -0.035 0.000 2.126 151 K HA 0.480 4.829 4.320 0.049 0.000 0.257 151 K C 0.655 177.231 176.600 -0.040 0.000 1.007 151 K CA -0.244 56.022 56.287 -0.036 0.000 0.928 151 K CB 0.571 33.038 32.500 -0.054 0.000 1.013 151 K HN 0.696 nan 8.250 nan 0.000 0.473 152 G N 0.426 109.182 108.800 -0.073 0.000 2.849 152 G HA2 0.330 4.319 3.960 0.049 0.000 0.174 152 G HA3 0.330 4.319 3.960 0.049 0.000 0.174 152 G C -1.121 173.850 174.900 0.118 0.000 1.370 152 G CA -0.471 44.555 45.100 -0.124 0.000 1.040 152 G HN 0.434 nan 8.290 nan 0.000 0.582 153 F N 0.985 121.016 119.950 0.135 0.000 2.424 153 F HA 0.474 5.030 4.527 0.048 0.000 0.356 153 F C 1.064 176.892 175.800 0.047 0.000 1.110 153 F CA 0.400 58.466 58.000 0.109 0.000 1.161 153 F CB 0.852 39.920 39.000 0.112 0.000 1.115 153 F HN 0.962 nan 8.300 nan 0.000 0.507 154 G N 4.198 112.569 108.800 -0.714 0.000 2.249 154 G HA2 -0.326 3.663 3.960 0.049 0.000 0.273 154 G HA3 -0.326 3.663 3.960 0.049 0.000 0.273 154 G C -0.550 174.206 174.900 -0.240 0.000 1.036 154 G CA 0.354 45.080 45.100 -0.622 0.000 0.824 154 G HN 0.942 nan 8.290 nan 0.000 0.504 155 N N -0.065 118.545 118.700 -0.149 0.000 2.599 155 N HA 0.191 4.960 4.740 0.049 0.000 0.283 155 N C 0.553 176.020 175.510 -0.071 0.000 1.160 155 N CA -0.214 52.790 53.050 -0.078 0.000 0.869 155 N CB 0.658 39.126 38.487 -0.031 0.000 1.448 155 N HN 0.187 nan 8.380 nan 0.000 0.535 156 N N 2.516 121.173 118.700 -0.071 0.000 2.314 156 N HA 0.043 4.812 4.740 0.049 0.000 0.200 156 N C 0.406 175.885 175.510 -0.052 0.000 1.135 156 N CA 0.136 53.147 53.050 -0.064 0.000 0.835 156 N CB 0.438 38.885 38.487 -0.068 0.000 0.989 156 N HN 0.199 nan 8.380 nan 0.000 0.478 157 V N -0.314 119.574 119.914 -0.044 0.000 2.721 157 V HA 0.112 4.261 4.120 0.049 0.000 0.236 157 V C 0.764 176.839 176.094 -0.032 0.000 1.116 157 V CA 0.118 62.396 62.300 -0.036 0.000 1.148 157 V CB -0.370 31.435 31.823 -0.029 0.000 0.886 157 V HN 0.297 nan 8.190 nan 0.000 0.490 158 E N 1.600 121.785 120.200 -0.026 0.000 2.376 158 E HA 0.270 4.649 4.350 0.049 0.000 0.266 158 E C -0.675 175.907 176.600 -0.031 0.000 1.009 158 E CA -0.094 56.293 56.400 -0.021 0.000 0.902 158 E CB 1.147 30.843 29.700 -0.008 0.000 0.972 158 E HN 0.365 nan 8.360 nan 0.000 0.439 159 V N 1.017 120.908 119.914 -0.039 0.000 2.769 159 V HA 0.982 5.131 4.120 0.049 0.000 0.312 159 V C -0.415 175.639 176.094 -0.067 0.000 1.058 159 V CA -0.386 61.875 62.300 -0.065 0.000 0.952 159 V CB 1.381 33.146 31.823 -0.097 0.000 1.019 159 V HN 0.793 nan 8.190 nan 0.000 0.445 160 A N 2.030 124.800 122.820 -0.085 0.000 2.612 160 A HA 0.690 5.039 4.320 0.049 0.000 0.293 160 A C -1.645 175.906 177.584 -0.056 0.000 1.075 160 A CA -0.792 51.217 52.037 -0.046 0.000 0.680 160 A CB 0.959 19.975 19.000 0.027 0.000 1.279 160 A HN 0.964 nan 8.150 nan 0.000 0.411 161 W N 1.540 122.870 121.300 0.050 0.000 2.368 161 W HA 0.546 5.234 4.660 0.047 0.000 0.316 161 W C 0.862 177.402 176.519 0.035 0.000 1.375 161 W CA 0.588 57.971 57.345 0.064 0.000 1.261 161 W CB 0.682 30.169 29.460 0.045 0.000 1.298 161 W HN 0.595 nan 8.180 nan 0.000 0.539 162 R N 2.845 123.495 120.500 0.250 0.000 2.808 162 R HA 0.541 4.911 4.340 0.049 0.000 0.272 162 R C -1.461 174.848 176.300 0.015 0.000 0.995 162 R CA -1.103 54.977 56.100 -0.033 0.000 0.917 162 R CB 1.332 31.289 30.300 -0.571 0.000 1.217 162 R HN 0.243 nan 8.270 nan 0.000 0.471 163 c N 2.372 121.001 118.600 0.048 0.000 2.281 163 c HA 0.373 4.973 4.570 0.049 0.000 0.336 163 c C -0.560 173.535 174.090 0.009 0.000 1.217 163 c CA -0.597 55.827 56.329 0.158 0.000 1.730 163 c CB -1.481 41.221 42.510 0.319 0.000 2.338 163 c HN 0.551 nan 8.230 nan 0.000 0.521 164 Y N 1.548 121.947 120.300 0.165 0.000 2.330 164 Y HA 0.281 4.859 4.550 0.047 0.000 0.336 164 Y C 0.932 176.895 175.900 0.104 0.000 1.036 164 Y CA -0.338 57.829 58.100 0.112 0.000 1.125 164 Y CB 0.684 39.190 38.460 0.076 0.000 1.194 164 Y HN 0.609 nan 8.280 nan 0.000 0.469 165 E N 3.502 123.836 120.200 0.223 0.000 2.417 165 E HA -0.026 4.353 4.350 0.049 0.000 0.261 165 E C 0.507 177.204 176.600 0.162 0.000 1.000 165 E CA -0.011 56.492 56.400 0.172 0.000 0.919 165 E CB 0.775 30.544 29.700 0.115 0.000 0.955 165 E HN 0.700 nan 8.360 nan 0.000 0.455 166 K N 2.174 122.652 120.400 0.131 0.000 2.152 166 K HA -0.201 4.148 4.320 0.049 0.000 0.206 166 K C 1.913 178.559 176.600 0.077 0.000 1.048 166 K CA 1.221 57.573 56.287 0.107 0.000 0.933 166 K CB -0.086 32.477 32.500 0.104 0.000 0.721 166 K HN 0.504 nan 8.250 nan 0.000 0.447 167 A N 1.499 124.359 122.820 0.066 0.000 2.070 167 A HA -0.148 4.201 4.320 0.049 0.000 0.220 167 A C 2.088 179.698 177.584 0.044 0.000 1.159 167 A CA 1.922 53.984 52.037 0.042 0.000 0.656 167 A CB -0.448 18.572 19.000 0.033 0.000 0.800 167 A HN 0.386 nan 8.150 nan 0.000 0.453 168 S N -1.277 114.464 115.700 0.068 0.000 2.548 168 S HA 0.350 4.849 4.470 0.049 0.000 0.215 168 S C 0.485 175.106 174.600 0.035 0.000 0.976 168 S CA -0.381 57.863 58.200 0.074 0.000 0.908 168 S CB -0.418 62.864 63.200 0.136 0.000 0.781 168 S HN 0.348 nan 8.310 nan 0.000 0.519 169 L N 1.281 122.511 121.223 0.012 0.000 2.399 169 L HA 0.564 4.933 4.340 0.049 0.000 0.265 169 L C -0.535 176.329 176.870 -0.010 0.000 1.089 169 L CA -0.939 53.872 54.840 -0.048 0.000 0.802 169 L CB 1.309 43.326 42.059 -0.069 0.000 1.180 169 L HN 0.162 nan 8.230 nan 0.000 0.454 170 L N 1.023 122.230 121.223 -0.027 0.000 2.343 170 L HA 0.230 4.599 4.340 0.049 0.000 0.278 170 L C 0.118 177.012 176.870 0.040 0.000 0.996 170 L CA -0.485 54.365 54.840 0.016 0.000 0.831 170 L CB 1.587 43.643 42.059 -0.005 0.000 1.232 170 L HN 0.487 nan 8.230 nan 0.000 0.413 171 Y N 2.227 122.502 120.300 -0.043 0.000 2.224 171 Y HA -0.263 4.317 4.550 0.050 0.000 0.289 171 Y C 2.536 178.421 175.900 -0.025 0.000 1.146 171 Y CA 2.037 60.109 58.100 -0.045 0.000 1.182 171 Y CB 0.342 38.793 38.460 -0.016 0.000 0.983 171 Y HN 0.759 nan 8.280 nan 0.000 0.524 172 S N -1.226 114.537 115.700 0.106 0.000 2.515 172 S HA 0.024 4.523 4.470 0.049 0.000 0.231 172 S C 0.406 175.034 174.600 0.047 0.000 0.987 172 S CA 0.299 58.541 58.200 0.071 0.000 0.936 172 S CB -0.779 62.468 63.200 0.077 0.000 0.766 172 S HN -0.010 nan 8.310 nan 0.000 0.528 173 V N 2.572 122.487 119.914 0.000 0.000 2.350 173 V HA 0.382 4.531 4.120 0.049 0.000 0.276 173 V C -0.736 175.351 176.094 -0.012 0.000 1.028 173 V CA -0.925 61.378 62.300 0.005 0.000 0.860 173 V CB 0.088 31.889 31.823 -0.036 0.000 0.990 173 V HN 0.320 nan 8.190 nan 0.000 0.453 174 Y N 3.148 123.373 120.300 -0.125 0.000 2.309 174 Y HA 0.606 5.187 4.550 0.051 0.000 0.327 174 Y C 0.574 176.446 175.900 -0.046 0.000 1.172 174 Y CA 0.203 58.244 58.100 -0.098 0.000 1.280 174 Y CB 1.385 39.782 38.460 -0.105 0.000 1.234 174 Y HN 0.755 nan 8.280 nan 0.000 0.512 175 A N 2.676 125.529 122.820 0.055 0.000 2.527 175 A HA 0.471 4.821 4.320 0.049 0.000 0.293 175 A C -0.878 176.753 177.584 0.079 0.000 1.117 175 A CA -1.022 51.046 52.037 0.050 0.000 0.723 175 A CB 1.074 20.006 19.000 -0.113 0.000 1.313 175 A HN 0.705 nan 8.150 nan 0.000 0.411 176 E N -0.209 119.982 120.200 -0.015 0.000 2.414 176 E HA 0.338 4.717 4.350 0.049 0.000 0.263 176 E C -0.064 176.408 176.600 -0.212 0.000 1.000 176 E CA 0.116 56.352 56.400 -0.273 0.000 0.914 176 E CB 0.172 29.643 29.700 -0.381 0.000 0.948 176 E HN 0.828 nan 8.360 nan 0.000 0.444 177 c N 1.598 120.169 118.600 -0.049 0.000 3.318 177 c HA 0.894 5.493 4.570 0.049 0.000 0.329 177 c C -0.137 174.168 174.090 0.358 0.000 1.449 177 c CA -0.795 55.688 56.329 0.256 0.000 1.397 177 c CB 0.453 43.109 42.510 0.242 0.000 1.810 177 c HN 0.816 nan 8.230 nan 0.000 0.449 178 A N 1.681 124.736 122.820 0.392 0.000 2.289 178 A HA 0.674 5.023 4.320 0.049 0.000 0.298 178 A C 0.566 178.187 177.584 0.062 0.000 1.208 178 A CA 0.463 52.637 52.037 0.228 0.000 0.845 178 A CB -0.014 19.085 19.000 0.165 0.000 1.125 178 A HN 1.908 nan 8.150 nan 0.000 0.517 179 S N 2.111 117.771 115.700 -0.066 0.000 2.617 179 S HA 0.068 4.567 4.470 0.049 0.000 0.259 179 S C 0.852 175.265 174.600 -0.312 0.000 1.301 179 S CA 0.130 58.065 58.200 -0.442 0.000 0.984 179 S CB 0.266 63.184 63.200 -0.471 0.000 0.954 179 S HN 0.878 nan 8.310 nan 0.000 0.572 180 N N -0.581 117.907 118.700 -0.354 0.000 2.515 180 N HA 0.028 4.797 4.740 0.049 0.000 0.191 180 N C 0.448 175.921 175.510 -0.063 0.000 1.182 180 N CA 0.101 53.110 53.050 -0.069 0.000 0.879 180 N CB -1.042 37.401 38.487 -0.074 0.000 0.984 180 N HN 0.487 nan 8.380 nan 0.000 0.453 181 c N -0.957 117.462 118.600 -0.302 0.000 3.104 181 c HA 0.590 5.189 4.570 0.049 0.000 0.284 181 c C 1.478 175.068 174.090 -0.833 0.000 1.326 181 c CA -0.241 55.861 56.329 -0.379 0.000 1.725 181 c CB -1.037 41.359 42.510 -0.191 0.000 2.156 181 c HN 0.607 nan 8.230 nan 0.000 0.638 182 G N 2.708 110.763 108.800 -1.241 0.000 2.221 182 G HA2 -0.198 3.791 3.960 0.049 0.000 0.265 182 G HA3 -0.198 3.791 3.960 0.049 0.000 0.265 182 G C 0.079 174.754 174.900 -0.374 0.000 1.041 182 G CA 0.818 45.289 45.100 -1.049 0.000 0.807 182 G HN 0.682 nan 8.290 nan 0.000 0.502 183 T N -3.473 110.947 114.554 -0.222 0.000 2.910 183 T HA 0.709 5.088 4.350 0.049 0.000 0.287 183 T C 0.384 175.123 174.700 0.065 0.000 1.050 183 T CA 0.113 62.186 62.100 -0.046 0.000 1.011 183 T CB 1.628 70.488 68.868 -0.013 0.000 1.195 183 T HN 0.483 nan 8.240 nan 0.000 0.540 184 T N 2.272 116.881 114.554 0.093 0.000 2.905 184 T HA 0.176 4.555 4.350 0.049 0.000 0.299 184 T C -0.796 173.997 174.700 0.156 0.000 1.024 184 T CA -0.000 62.131 62.100 0.053 0.000 1.151 184 T CB -0.368 68.514 68.868 0.024 0.000 0.987 184 T HN 0.491 nan 8.240 nan 0.000 0.535 185 W N 2.391 123.483 121.300 -0.346 0.000 3.042 185 W HA 0.471 5.160 4.660 0.048 0.000 0.342 185 W C -1.998 174.134 176.519 -0.644 0.000 1.240 185 W CA -1.154 56.022 57.345 -0.282 0.000 1.166 185 W CB 1.877 31.302 29.460 -0.058 0.000 1.469 185 W HN 0.519 nan 8.180 nan 0.000 0.579 186 Y N 1.408 121.678 120.300 -0.050 0.000 2.442 186 Y HA 0.518 5.097 4.550 0.048 0.000 0.344 186 Y C 0.001 175.978 175.900 0.127 0.000 0.976 186 Y CA -0.538 57.594 58.100 0.054 0.000 1.040 186 Y CB 1.768 40.253 38.460 0.042 0.000 1.228 186 Y HN 0.131 nan 8.280 nan 0.000 0.451 187 c N 3.981 122.618 118.600 0.063 0.000 2.802 187 c HA 0.575 5.174 4.570 0.049 0.000 0.307 187 c C -2.400 171.140 174.090 -0.915 0.000 1.222 187 c CA -1.782 54.377 56.329 -0.283 0.000 1.580 187 c CB 2.611 45.098 42.510 -0.038 0.000 2.119 187 c HN 0.523 nan 8.230 nan 0.000 0.479 188 P HA 0.342 nan 4.420 nan 0.000 0.269 188 P C -0.061 176.907 177.300 -0.552 0.000 1.209 188 P CA 0.996 63.373 63.100 -1.206 0.000 0.776 188 P CB 0.530 31.332 31.700 -1.497 0.000 0.876 189 G N 0.637 109.222 108.800 -0.358 0.000 2.788 189 G HA2 0.294 4.283 3.960 0.049 0.000 0.301 189 G HA3 0.294 4.283 3.960 0.049 0.000 0.301 189 G C -0.233 174.546 174.900 -0.202 0.000 1.000 189 G CA -0.464 44.545 45.100 -0.153 0.000 1.267 189 G HN 0.806 nan 8.290 nan 0.000 0.578 190 G N 0.492 109.175 108.800 -0.195 0.000 2.766 190 G HA2 0.844 4.833 3.960 0.049 0.000 0.288 190 G HA3 0.844 4.833 3.960 0.049 0.000 0.288 190 G C -0.792 173.971 174.900 -0.227 0.000 1.408 190 G CA -0.998 43.959 45.100 -0.237 0.000 0.852 190 G HN 0.456 nan 8.290 nan 0.000 0.487 191 R N -0.350 120.006 120.500 -0.240 0.000 2.732 191 R HA 0.465 4.834 4.340 0.049 0.000 0.278 191 R C 0.719 176.959 176.300 -0.101 0.000 0.976 191 R CA -0.836 55.166 56.100 -0.163 0.000 0.963 191 R CB 2.082 32.280 30.300 -0.169 0.000 1.150 191 R HN 0.609 nan 8.270 nan 0.000 0.478 192 R N 0.177 120.635 120.500 -0.070 0.000 2.280 192 R HA 0.123 4.492 4.340 0.049 0.000 0.195 192 R C 0.614 176.874 176.300 -0.066 0.000 0.935 192 R CA 0.703 56.766 56.100 -0.062 0.000 1.033 192 R CB 0.404 30.673 30.300 -0.052 0.000 0.964 192 R HN 0.995 nan 8.270 nan 0.000 0.489 193 G N 2.042 110.804 108.800 -0.064 0.000 2.147 193 G HA2 -0.308 3.681 3.960 0.049 0.000 0.244 193 G HA3 -0.308 3.681 3.960 0.049 0.000 0.244 193 G C 0.383 175.208 174.900 -0.126 0.000 1.005 193 G CA 0.585 45.637 45.100 -0.079 0.000 0.713 193 G HN 0.433 nan 8.290 nan 0.000 0.515 194 T N -1.845 112.642 114.554 -0.112 0.000 2.732 194 T HA 0.575 4.954 4.350 0.049 0.000 0.287 194 T C 0.947 175.484 174.700 -0.271 0.000 0.993 194 T CA 0.400 62.411 62.100 -0.148 0.000 0.966 194 T CB 1.478 70.297 68.868 -0.082 0.000 1.047 194 T HN 0.444 nan 8.240 nan 0.000 0.527 195 S N 0.984 116.514 115.700 -0.284 0.000 2.449 195 S HA 0.313 4.812 4.470 0.049 0.000 0.237 195 S C 0.632 175.246 174.600 0.023 0.000 1.214 195 S CA -0.808 57.124 58.200 -0.446 0.000 1.226 195 S CB -0.597 62.339 63.200 -0.440 0.000 0.904 195 S HN 0.996 nan 8.310 nan 0.000 0.490 196 T N -1.570 113.046 114.554 0.104 0.000 2.902 196 T HA 0.432 4.812 4.350 0.049 0.000 0.280 196 T C 1.120 175.969 174.700 0.249 0.000 0.992 196 T CA -0.544 61.648 62.100 0.153 0.000 1.015 196 T CB 1.169 70.083 68.868 0.077 0.000 1.044 196 T HN 0.089 nan 8.240 nan 0.000 0.520 197 E N 0.397 120.683 120.200 0.143 0.000 2.097 197 E HA -0.116 4.263 4.350 0.049 0.000 0.196 197 E C 1.861 178.501 176.600 0.067 0.000 1.000 197 E CA 1.414 57.859 56.400 0.076 0.000 0.804 197 E CB -0.742 28.972 29.700 0.024 0.000 0.740 197 E HN 0.706 nan 8.360 nan 0.000 0.454 198 L N 0.700 121.969 121.223 0.076 0.000 2.079 198 L HA -0.214 4.155 4.340 0.049 0.000 0.210 198 L C 1.717 178.664 176.870 0.128 0.000 1.081 198 L CA 1.501 56.385 54.840 0.074 0.000 0.752 198 L CB -0.440 41.655 42.059 0.060 0.000 0.896 198 L HN 0.215 nan 8.230 nan 0.000 0.433 199 D N -0.013 120.506 120.400 0.199 0.000 2.384 199 D HA -0.147 4.522 4.640 0.049 0.000 0.222 199 D C 1.770 178.321 176.300 0.417 0.000 0.976 199 D CA 0.951 55.134 54.000 0.305 0.000 0.915 199 D CB 0.092 41.063 40.800 0.284 0.000 0.896 199 D HN 0.420 nan 8.370 nan 0.000 0.523 200 K N 0.198 120.708 120.400 0.183 0.000 2.379 200 K HA 0.077 4.426 4.320 0.049 0.000 0.194 200 K C 0.503 176.866 176.600 -0.395 0.000 1.031 200 K CA -0.010 56.192 56.287 -0.143 0.000 1.037 200 K CB 0.608 32.918 32.500 -0.316 0.000 0.824 200 K HN -0.175 nan 8.250 nan 0.000 0.516 201 R N 2.670 123.082 120.500 -0.147 0.000 3.701 201 R HA 0.088 4.458 4.340 0.049 0.000 0.210 201 R C -0.218 175.926 176.300 -0.260 0.000 1.598 201 R CA 0.210 56.165 56.100 -0.242 0.000 1.427 201 R CB -0.833 29.429 30.300 -0.064 0.000 1.339 201 R HN 0.407 nan 8.270 nan 0.000 0.720 202 H N -1.246 117.447 119.070 -0.629 0.000 2.967 202 H HA 0.337 4.921 4.556 0.048 0.000 0.318 202 H C -1.416 173.216 175.328 -1.159 0.000 1.375 202 H CA -0.877 54.718 56.048 -0.756 0.000 1.132 202 H CB 1.000 30.387 29.762 -0.625 0.000 1.848 202 H HN 0.104 nan 8.280 nan 0.000 0.524 203 Y N 0.190 120.295 120.300 -0.326 0.000 2.322 203 Y HA 0.259 4.837 4.550 0.047 0.000 0.324 203 Y C -0.103 175.729 175.900 -0.114 0.000 1.027 203 Y CA -0.784 57.095 58.100 -0.369 0.000 1.179 203 Y CB 2.115 39.969 38.460 -1.010 0.000 1.136 203 Y HN 0.556 nan 8.280 nan 0.000 0.449 204 T N 4.473 119.091 114.554 0.107 0.000 2.834 204 T HA 0.162 4.541 4.350 0.049 0.000 0.298 204 T C 0.119 174.930 174.700 0.184 0.000 0.966 204 T CA -0.145 62.025 62.100 0.116 0.000 1.141 204 T CB 0.172 69.103 68.868 0.105 0.000 0.905 204 T HN 0.469 nan 8.240 nan 0.000 0.535 205 E N 2.922 123.252 120.200 0.217 0.000 3.626 205 E HA 0.104 4.483 4.350 0.049 0.000 0.245 205 E C 0.620 177.317 176.600 0.161 0.000 1.236 205 E CA -0.286 56.263 56.400 0.247 0.000 1.072 205 E CB 0.692 30.651 29.700 0.432 0.000 1.309 205 E HN 0.631 nan 8.360 nan 0.000 0.400 206 E N 0.826 121.114 120.200 0.147 0.000 2.051 206 E HA -0.220 4.159 4.350 0.049 0.000 0.192 206 E C 1.939 178.554 176.600 0.024 0.000 0.991 206 E CA 1.857 58.341 56.400 0.140 0.000 0.799 206 E CB 0.274 30.059 29.700 0.142 0.000 0.748 206 E HN 0.583 nan 8.360 nan 0.000 0.449 207 E N 1.055 121.260 120.200 0.008 0.000 2.047 207 E HA -0.073 4.306 4.350 0.049 0.000 0.191 207 E C 2.269 178.777 176.600 -0.152 0.000 0.987 207 E CA 1.280 57.654 56.400 -0.042 0.000 0.799 207 E CB -1.366 28.334 29.700 -0.001 0.000 0.752 207 E HN 0.352 nan 8.360 nan 0.000 0.449 208 G N 0.429 109.109 108.800 -0.201 0.000 2.418 208 G HA2 -0.123 3.866 3.960 0.049 0.000 0.217 208 G HA3 -0.123 3.866 3.960 0.049 0.000 0.217 208 G C 1.874 176.151 174.900 -1.037 0.000 1.158 208 G CA 1.093 45.844 45.100 -0.580 0.000 0.771 208 G HN 0.477 nan 8.290 nan 0.000 0.545 209 I N -0.127 120.002 120.570 -0.735 0.000 2.286 209 I HA -0.074 4.125 4.170 0.049 0.000 0.245 209 I C 3.012 178.784 176.117 -0.575 0.000 1.104 209 I CA 0.697 61.617 61.300 -0.633 0.000 1.397 209 I CB -0.156 37.632 38.000 -0.353 0.000 1.072 209 I HN 0.048 nan 8.210 nan 0.000 0.417 210 R N 0.163 120.391 120.500 -0.453 0.000 2.091 210 R HA -0.209 4.160 4.340 0.049 0.000 0.238 210 R C 2.356 178.506 176.300 -0.249 0.000 1.136 210 R CA 1.257 57.151 56.100 -0.344 0.000 0.959 210 R CB -0.339 29.853 30.300 -0.179 0.000 0.856 210 R HN 0.414 nan 8.270 nan 0.000 0.437 211 Q N 0.352 120.008 119.800 -0.240 0.000 2.119 211 Q HA -0.118 4.251 4.340 0.049 0.000 0.201 211 Q C 2.000 177.895 176.000 -0.176 0.000 0.972 211 Q CA 1.666 57.365 55.803 -0.174 0.000 0.847 211 Q CB -0.000 28.645 28.738 -0.154 0.000 0.903 211 Q HN 0.349 nan 8.270 nan 0.000 0.433 212 A N 0.852 123.515 122.820 -0.261 0.000 1.877 212 A HA -0.175 4.174 4.320 0.049 0.000 0.216 212 A C 2.084 179.581 177.584 -0.144 0.000 1.186 212 A CA 1.347 53.272 52.037 -0.186 0.000 0.620 212 A CB -0.679 18.195 19.000 -0.209 0.000 0.822 212 A HN 0.411 nan 8.150 nan 0.000 0.443 213 I N -0.375 120.084 120.570 -0.185 0.000 2.179 213 I HA -0.182 4.017 4.170 0.049 0.000 0.242 213 I C 2.637 178.775 176.117 0.034 0.000 1.088 213 I CA 1.164 62.421 61.300 -0.073 0.000 1.357 213 I CB -0.563 37.330 38.000 -0.178 0.000 1.051 213 I HN 0.396 nan 8.210 nan 0.000 0.409 214 G N 0.054 108.836 108.800 -0.031 0.000 2.509 214 G HA2 -0.230 3.759 3.960 0.049 0.000 0.218 214 G HA3 -0.230 3.759 3.960 0.049 0.000 0.218 214 G C 1.708 176.605 174.900 -0.004 0.000 1.124 214 G CA 0.960 46.063 45.100 0.005 0.000 0.776 214 G HN 0.510 nan 8.290 nan 0.000 0.547 215 S N -0.436 115.237 115.700 -0.044 0.000 2.527 215 S HA 0.199 4.699 4.470 0.049 0.000 0.222 215 S C 0.786 175.333 174.600 -0.088 0.000 0.985 215 S CA -0.215 57.952 58.200 -0.056 0.000 0.921 215 S CB 0.047 63.211 63.200 -0.060 0.000 0.772 215 S HN -0.025 nan 8.310 nan 0.000 0.529 216 V N 3.460 123.287 119.914 -0.144 0.000 2.555 216 V HA 0.230 4.379 4.120 0.049 0.000 0.286 216 V C -0.098 175.858 176.094 -0.231 0.000 1.044 216 V CA -0.629 61.486 62.300 -0.309 0.000 1.026 216 V CB 0.715 32.080 31.823 -0.764 0.000 0.981 216 V HN 0.366 nan 8.190 nan 0.000 0.480 217 D N 2.715 123.003 120.400 -0.187 0.000 2.350 217 D HA 0.112 4.782 4.640 0.049 0.000 0.249 217 D C 0.390 176.646 176.300 -0.073 0.000 1.119 217 D CA 0.275 54.219 54.000 -0.092 0.000 0.886 217 D CB 1.343 42.101 40.800 -0.069 0.000 1.195 217 D HN 0.554 nan 8.370 nan 0.000 0.437 218 S N 2.225 117.949 115.700 0.040 0.000 2.560 218 S HA 0.068 4.568 4.470 0.049 0.000 0.284 218 S C -1.184 173.447 174.600 0.051 0.000 1.327 218 S CA -1.084 57.184 58.200 0.114 0.000 1.055 218 S CB 0.653 63.917 63.200 0.106 0.000 0.868 218 S HN 0.291 nan 8.310 nan 0.000 0.506 219 P HA 0.145 nan 4.420 nan 0.000 0.233 219 P C -0.137 177.178 177.300 0.025 0.000 1.167 219 P CA 0.189 63.308 63.100 0.031 0.000 0.770 219 P CB -0.238 31.485 31.700 0.038 0.000 0.837 220 c N 0.292 118.913 118.600 0.035 0.000 2.399 220 c HA 0.566 5.165 4.570 0.049 0.000 0.348 220 c C 1.306 175.409 174.090 0.020 0.000 1.183 220 c CA -0.464 55.879 56.329 0.023 0.000 2.023 220 c CB 1.391 43.915 42.510 0.024 0.000 2.361 220 c HN 0.277 nan 8.230 nan 0.000 0.521 221 S N 0.693 116.401 115.700 0.014 0.000 2.634 221 S HA 0.134 4.633 4.470 0.049 0.000 0.261 221 S C 0.551 175.159 174.600 0.013 0.000 1.271 221 S CA -0.121 58.086 58.200 0.011 0.000 0.985 221 S CB 0.244 63.448 63.200 0.007 0.000 0.968 221 S HN 0.767 nan 8.310 nan 0.000 0.568 222 E N -0.517 119.689 120.200 0.011 0.000 2.478 222 E HA 0.018 4.397 4.350 0.049 0.000 0.198 222 E C 0.683 177.288 176.600 0.010 0.000 1.046 222 E CA 0.375 56.782 56.400 0.011 0.000 0.870 222 E CB 0.028 29.733 29.700 0.009 0.000 0.818 222 E HN 0.388 nan 8.360 nan 0.000 0.527 223 V N 1.114 121.034 119.914 0.009 0.000 3.085 223 V HA 0.107 4.256 4.120 0.049 0.000 0.345 223 V C -0.610 175.490 176.094 0.009 0.000 1.397 223 V CA 0.201 62.506 62.300 0.008 0.000 1.165 223 V CB 0.093 31.919 31.823 0.006 0.000 1.153 223 V HN 0.075 nan 8.190 nan 0.000 0.495 224 E N -0.736 119.471 120.200 0.010 0.000 2.343 224 E HA 0.546 4.925 4.350 0.049 0.000 0.270 224 E C -1.383 175.224 176.600 0.012 0.000 0.895 224 E CA -0.710 55.697 56.400 0.011 0.000 0.767 224 E CB 3.060 32.767 29.700 0.011 0.000 1.248 224 E HN 0.006 nan 8.360 nan 0.000 0.440 225 V N 1.459 121.380 119.914 0.012 0.000 2.394 225 V HA 0.134 4.283 4.120 0.049 0.000 0.282 225 V C -0.190 175.911 176.094 0.012 0.000 1.031 225 V CA -0.794 61.513 62.300 0.012 0.000 0.881 225 V CB 1.307 33.138 31.823 0.014 0.000 0.982 225 V HN 0.825 nan 8.190 nan 0.000 0.451 226 c N 7.543 126.147 118.600 0.007 0.000 2.373 226 c HA 0.597 5.196 4.570 0.049 0.000 0.354 226 c C -0.036 174.055 174.090 0.001 0.000 1.249 226 c CA -0.501 55.829 56.329 0.001 0.000 1.784 226 c CB -1.291 41.213 42.510 -0.011 0.000 2.408 226 c HN 0.746 nan 8.230 nan 0.000 0.542 227 L N 10.174 131.404 121.223 0.012 0.000 2.276 227 L HA 0.450 4.819 4.340 0.049 0.000 0.286 227 L C -1.794 175.089 176.870 0.021 0.000 1.024 227 L CA -1.290 53.568 54.840 0.031 0.000 0.826 227 L CB 1.342 43.429 42.059 0.048 0.000 1.211 227 L HN 0.521 nan 8.230 nan 0.000 0.422 228 P HA 0.244 nan 4.420 nan 0.000 0.274 228 P C -1.042 176.244 177.300 -0.023 0.000 1.231 228 P CA -0.463 62.574 63.100 -0.105 0.000 0.790 228 P CB 1.254 32.800 31.700 -0.257 0.000 0.951 229 K N 0.391 120.722 120.400 -0.114 0.000 2.480 229 K HA 0.210 4.559 4.320 0.049 0.000 0.258 229 K C 0.329 176.963 176.600 0.058 0.000 0.990 229 K CA -0.547 55.790 56.287 0.082 0.000 0.857 229 K CB 1.203 33.756 32.500 0.089 0.000 1.384 229 K HN 0.308 nan 8.250 nan 0.000 0.446 230 D N 0.236 120.855 120.400 0.365 0.000 2.352 230 D HA -0.063 4.606 4.640 0.049 0.000 0.232 230 D C -0.182 176.405 176.300 0.477 0.000 1.055 230 D CA 0.512 54.818 54.000 0.511 0.000 0.891 230 D CB 0.254 41.468 40.800 0.690 0.000 0.897 230 D HN 0.473 nan 8.370 nan 0.000 0.529 231 E N -0.356 120.023 120.200 0.299 0.000 2.383 231 E HA 0.255 4.634 4.350 0.049 0.000 0.275 231 E C -1.031 175.603 176.600 0.055 0.000 0.918 231 E CA -0.907 55.636 56.400 0.238 0.000 0.764 231 E CB 1.081 30.887 29.700 0.177 0.000 1.252 231 E HN -0.165 nan 8.360 nan 0.000 0.449 232 N N 3.285 121.974 118.700 -0.020 0.000 2.530 232 N HA 0.323 5.092 4.740 0.049 0.000 0.277 232 N C -2.213 173.262 175.510 -0.057 0.000 1.168 232 N CA -0.874 52.151 53.050 -0.041 0.000 0.979 232 N CB 0.683 39.137 38.487 -0.054 0.000 1.141 232 N HN 0.412 nan 8.380 nan 0.000 0.459 233 P HA 0.389 nan 4.420 nan 0.000 0.278 233 P C -2.598 174.695 177.300 -0.011 0.000 1.266 233 P CA -1.139 61.948 63.100 -0.021 0.000 0.807 233 P CB 0.191 31.881 31.700 -0.017 0.000 1.094 234 P HA 0.144 nan 4.420 nan 0.000 0.277 234 P C -0.446 176.856 177.300 0.005 0.000 1.276 234 P CA -0.421 62.673 63.100 -0.011 0.000 0.788 234 P CB 0.422 32.107 31.700 -0.026 0.000 1.114 235 L N 0.940 122.171 121.223 0.013 0.000 2.319 235 L HA 0.199 4.568 4.340 0.049 0.000 0.280 235 L C -0.724 176.155 176.870 0.015 0.000 1.099 235 L CA -0.061 54.789 54.840 0.018 0.000 0.828 235 L CB -0.449 41.627 42.059 0.029 0.000 1.150 235 L HN 0.316 nan 8.230 nan 0.000 0.442 236 c N 6.684 125.292 118.600 0.013 0.000 2.258 236 c HA 0.470 5.069 4.570 0.049 0.000 0.321 236 c C 0.159 174.257 174.090 0.013 0.000 1.168 236 c CA -1.132 55.205 56.329 0.013 0.000 1.531 236 c CB -0.651 41.866 42.510 0.011 0.000 2.095 236 c HN 0.646 nan 8.230 nan 0.000 0.449 237 L N 3.030 124.261 121.223 0.014 0.000 2.307 237 L HA 0.335 4.705 4.340 0.049 0.000 0.282 237 L C -0.065 176.812 176.870 0.012 0.000 1.051 237 L CA -0.268 54.580 54.840 0.014 0.000 0.804 237 L CB 0.908 42.977 42.059 0.017 0.000 1.197 237 L HN 0.567 nan 8.230 nan 0.000 0.431 238 D N 2.773 123.179 120.400 0.011 0.000 2.533 238 D HA -0.044 4.625 4.640 0.049 0.000 0.236 238 D C 0.286 176.592 176.300 0.010 0.000 1.137 238 D CA 0.420 54.425 54.000 0.009 0.000 0.867 238 D CB 0.657 41.462 40.800 0.008 0.000 1.170 238 D HN 0.440 nan 8.370 nan 0.000 0.474 239 E N 0.903 121.109 120.200 0.009 0.000 2.415 239 E HA -0.006 4.373 4.350 0.049 0.000 0.262 239 E C -0.204 176.402 176.600 0.009 0.000 1.038 239 E CA -0.051 56.355 56.400 0.010 0.000 0.921 239 E CB 0.627 30.332 29.700 0.009 0.000 0.950 239 E HN 0.222 nan 8.360 nan 0.000 0.438 240 S N 2.037 117.742 115.700 0.009 0.000 2.549 240 S HA 0.291 4.790 4.470 0.049 0.000 0.279 240 S C 0.242 174.847 174.600 0.008 0.000 1.321 240 S CA -0.139 58.066 58.200 0.009 0.000 1.054 240 S CB 0.640 63.846 63.200 0.009 0.000 0.899 240 S HN 0.589 nan 8.310 nan 0.000 0.497 241 G N 2.405 111.209 108.800 0.007 0.000 2.651 241 G HA2 0.214 4.203 3.960 0.049 0.000 0.260 241 G HA3 0.214 4.203 3.960 0.049 0.000 0.260 241 G C -0.316 174.588 174.900 0.006 0.000 1.216 241 G CA -0.563 44.540 45.100 0.006 0.000 0.913 241 G HN 0.813 nan 8.290 nan 0.000 0.535 242 Q N -0.154 119.649 119.800 0.005 0.000 3.223 242 Q HA 0.261 4.630 4.340 0.049 0.000 0.299 242 Q C 1.233 177.236 176.000 0.005 0.000 1.385 242 Q CA -0.526 55.280 55.803 0.005 0.000 0.942 242 Q CB -0.648 28.093 28.738 0.005 0.000 1.748 242 Q HN 0.593 nan 8.270 nan 0.000 0.523 243 I N 0.000 120.573 120.570 0.005 0.000 2.984 243 I HA 0.000 4.199 4.170 0.049 0.000 0.288 243 I CA 0.000 61.303 61.300 0.005 0.000 1.566 243 I CB 0.000 38.003 38.000 0.005 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494