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 2qqn_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQYFS SYLAWYQQKP GKAPKLLIYG DATA SEQUENCE ASSRASGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ YLGSPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.278 176.300 -0.036 0.000 2.045 1 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 I N 1.934 122.466 120.570 -0.063 0.000 2.587 2 I HA -0.013 4.157 4.170 0.000 0.000 0.284 2 I C 0.431 176.489 176.117 -0.098 0.000 1.134 2 I CA 0.018 61.265 61.300 -0.089 0.000 1.410 2 I CB 0.240 38.147 38.000 -0.155 0.000 1.392 2 I HN -0.008 nan 8.210 nan 0.000 0.545 3 Q N 7.241 127.001 119.800 -0.066 0.000 2.243 3 Q HA 0.505 4.845 4.340 0.000 0.000 0.252 3 Q C -0.566 175.392 176.000 -0.071 0.000 0.909 3 Q CA -0.443 55.331 55.803 -0.050 0.000 0.922 3 Q CB 2.235 30.966 28.738 -0.012 0.000 1.215 3 Q HN 0.481 nan 8.270 nan 0.000 0.427 4 M N 1.934 121.495 119.600 -0.066 0.000 2.243 4 M HA 0.417 4.897 4.480 0.000 0.000 0.324 4 M C -0.553 175.749 176.300 0.004 0.000 1.031 4 M CA -0.423 54.832 55.300 -0.074 0.000 0.949 4 M CB 1.532 34.050 32.600 -0.136 0.000 1.615 4 M HN 0.320 nan 8.290 nan 0.000 0.430 5 T N 3.159 117.731 114.554 0.029 0.000 2.840 5 T HA 0.496 4.846 4.350 0.000 0.000 0.287 5 T C -0.177 174.578 174.700 0.091 0.000 0.991 5 T CA -0.678 61.460 62.100 0.063 0.000 0.964 5 T CB 1.734 70.639 68.868 0.062 0.000 0.954 5 T HN 0.504 nan 8.240 nan 0.000 0.438 6 Q N 1.370 121.236 119.800 0.111 0.000 2.214 6 Q HA 0.712 5.052 4.340 0.000 0.000 0.251 6 Q C -0.378 175.700 176.000 0.131 0.000 0.936 6 Q CA -0.739 55.156 55.803 0.153 0.000 0.894 6 Q CB 1.772 30.620 28.738 0.184 0.000 1.252 6 Q HN 0.571 nan 8.270 nan 0.000 0.448 7 S N 1.518 117.304 115.700 0.144 0.000 2.547 7 S HA 0.599 5.069 4.470 0.000 0.000 0.281 7 S C -2.578 172.084 174.600 0.103 0.000 1.118 7 S CA -1.554 56.710 58.200 0.107 0.000 0.947 7 S CB 1.260 64.517 63.200 0.094 0.000 1.053 7 S HN 0.374 nan 8.310 nan 0.000 0.482 8 P HA 0.264 nan 4.420 nan 0.000 0.277 8 P C 0.440 177.788 177.300 0.080 0.000 1.271 8 P CA -0.451 62.692 63.100 0.071 0.000 0.795 8 P CB 0.573 32.309 31.700 0.059 0.000 1.101 9 S N -1.605 114.136 115.700 0.068 0.000 2.496 9 S HA 0.079 4.549 4.470 0.000 0.000 0.224 9 S C 0.859 175.500 174.600 0.068 0.000 0.996 9 S CA 0.285 58.524 58.200 0.065 0.000 0.927 9 S CB -0.669 62.563 63.200 0.055 0.000 0.774 9 S HN 0.734 nan 8.310 nan 0.000 0.524 10 S N 0.681 116.424 115.700 0.071 0.000 2.550 10 S HA 0.749 5.219 4.470 0.000 0.000 0.270 10 S C -1.394 173.262 174.600 0.092 0.000 1.145 10 S CA -1.033 57.221 58.200 0.089 0.000 0.852 10 S CB 1.659 64.908 63.200 0.082 0.000 1.119 10 S HN 0.903 nan 8.310 nan 0.000 0.465 11 L N -1.202 120.094 121.223 0.122 0.000 2.545 11 L HA 0.896 5.236 4.340 0.000 0.000 0.258 11 L C -0.927 176.047 176.870 0.174 0.000 0.942 11 L CA -0.536 54.377 54.840 0.121 0.000 0.855 11 L CB 1.719 43.833 42.059 0.091 0.000 1.374 11 L HN 0.580 nan 8.230 nan 0.000 0.411 12 S N 1.245 117.055 115.700 0.183 0.000 2.489 12 S HA 0.983 5.453 4.470 0.000 0.000 0.291 12 S C -0.258 174.468 174.600 0.210 0.000 1.151 12 S CA 0.112 58.458 58.200 0.244 0.000 1.082 12 S CB 1.441 64.828 63.200 0.312 0.000 1.019 12 S HN 1.164 nan 8.310 nan 0.000 0.492 13 A N 2.333 125.314 122.820 0.267 0.000 2.602 13 A HA 0.844 5.164 4.320 0.000 0.000 0.290 13 A C -0.810 176.950 177.584 0.294 0.000 1.114 13 A CA -0.728 51.442 52.037 0.222 0.000 0.683 13 A CB 1.340 20.429 19.000 0.148 0.000 1.281 13 A HN 0.624 nan 8.150 nan 0.000 0.416 14 S N -0.536 115.279 115.700 0.192 0.000 2.621 14 S HA 0.572 5.042 4.470 0.000 0.000 0.302 14 S C -0.118 174.588 174.600 0.177 0.000 1.093 14 S CA -0.606 57.712 58.200 0.197 0.000 1.017 14 S CB 1.625 64.879 63.200 0.090 0.000 1.077 14 S HN 0.809 nan 8.310 nan 0.000 0.517 15 V N 2.198 122.236 119.914 0.206 0.000 2.644 15 V HA 0.328 4.448 4.120 0.000 0.000 0.305 15 V C 1.489 177.600 176.094 0.028 0.000 1.053 15 V CA 1.836 64.197 62.300 0.101 0.000 1.186 15 V CB -0.130 31.762 31.823 0.115 0.000 0.895 15 V HN 1.321 nan 8.190 nan 0.000 0.490 16 G N 3.760 112.546 108.800 -0.023 0.000 2.232 16 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 16 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 16 G C -0.036 174.834 174.900 -0.051 0.000 0.996 16 G CA 0.003 45.081 45.100 -0.036 0.000 0.626 16 G HN 0.660 nan 8.290 nan 0.000 0.509 17 D N 0.495 120.866 120.400 -0.049 0.000 2.372 17 D HA 0.403 5.043 4.640 0.000 0.000 0.243 17 D C 0.832 177.073 176.300 -0.098 0.000 1.121 17 D CA -0.147 53.820 54.000 -0.054 0.000 0.898 17 D CB 0.700 41.481 40.800 -0.030 0.000 1.202 17 D HN 0.410 nan 8.370 nan 0.000 0.428 18 R N 1.335 121.781 120.500 -0.089 0.000 2.298 18 R HA 0.367 4.707 4.340 0.000 0.000 0.310 18 R C -1.247 174.986 176.300 -0.112 0.000 1.068 18 R CA -0.390 55.642 56.100 -0.114 0.000 0.957 18 R CB 0.423 30.669 30.300 -0.090 0.000 1.003 18 R HN 0.142 nan 8.270 nan 0.000 0.454 19 V N 3.911 123.730 119.914 -0.157 0.000 2.540 19 V HA 0.361 4.481 4.120 0.000 0.000 0.302 19 V C -0.430 175.559 176.094 -0.174 0.000 1.035 19 V CA -0.559 61.649 62.300 -0.153 0.000 0.873 19 V CB 2.292 33.999 31.823 -0.194 0.000 0.992 19 V HN 0.843 nan 8.190 nan 0.000 0.428 20 T N 6.166 120.644 114.554 -0.127 0.000 2.824 20 T HA 0.686 5.036 4.350 0.000 0.000 0.282 20 T C -0.524 174.118 174.700 -0.097 0.000 0.993 20 T CA -0.203 61.823 62.100 -0.124 0.000 0.967 20 T CB 1.187 70.011 68.868 -0.072 0.000 0.960 20 T HN 0.376 nan 8.240 nan 0.000 0.441 21 I N 3.116 123.606 120.570 -0.133 0.000 2.465 21 I HA 0.449 4.619 4.170 0.000 0.000 0.291 21 I C 0.577 176.745 176.117 0.086 0.000 1.014 21 I CA -0.807 60.472 61.300 -0.035 0.000 1.093 21 I CB 2.179 40.121 38.000 -0.095 0.000 1.267 21 I HN 0.653 nan 8.210 nan 0.000 0.431 22 T N 2.376 117.044 114.554 0.190 0.000 2.925 22 T HA 0.561 4.911 4.350 0.000 0.000 0.285 22 T C -0.759 174.164 174.700 0.372 0.000 1.021 22 T CA -0.685 61.575 62.100 0.267 0.000 1.042 22 T CB 1.771 70.739 68.868 0.166 0.000 1.037 22 T HN 0.685 nan 8.240 nan 0.000 0.481 23 c N 3.562 122.411 118.600 0.415 0.000 2.431 23 c HA 0.785 5.355 4.570 0.000 0.000 0.321 23 c C -0.316 173.943 174.090 0.281 0.000 1.202 23 c CA -0.709 55.801 56.329 0.301 0.000 1.398 23 c CB 0.455 43.072 42.510 0.178 0.000 2.047 23 c HN 1.192 nan 8.230 nan 0.000 0.465 24 R N 4.287 124.899 120.500 0.186 0.000 2.562 24 R HA 0.772 5.112 4.340 0.000 0.000 0.298 24 R C -0.541 175.829 176.300 0.116 0.000 0.961 24 R CA -0.162 56.047 56.100 0.183 0.000 0.881 24 R CB 1.597 31.979 30.300 0.136 0.000 1.159 24 R HN 0.909 nan 8.270 nan 0.000 0.450 25 A N 1.873 124.790 122.820 0.162 0.000 2.312 25 A HA 0.284 4.604 4.320 0.000 0.000 0.328 25 A C 0.814 178.451 177.584 0.088 0.000 1.158 25 A CA -0.419 51.645 52.037 0.045 0.000 0.821 25 A CB 1.353 20.368 19.000 0.025 0.000 1.170 25 A HN 0.952 nan 8.150 nan 0.000 0.490 26 S N 0.618 116.337 115.700 0.031 0.000 2.481 26 S HA 0.019 4.489 4.470 0.000 0.000 0.231 26 S C 0.568 175.216 174.600 0.080 0.000 0.996 26 S CA 1.004 59.233 58.200 0.048 0.000 0.942 26 S CB -0.461 62.750 63.200 0.019 0.000 0.768 26 S HN 0.967 nan 8.310 nan 0.000 0.520 27 Q N -1.431 118.437 119.800 0.114 0.000 2.534 27 Q HA 0.403 4.743 4.340 0.000 0.000 0.290 27 Q C -1.274 174.913 176.000 0.312 0.000 0.991 27 Q CA -1.214 54.695 55.803 0.176 0.000 0.783 27 Q CB 0.466 29.279 28.738 0.124 0.000 1.470 27 Q HN 0.219 nan 8.270 nan 0.000 0.406 28 Y N 1.818 122.217 120.300 0.166 0.000 2.811 28 Y HA 0.091 4.641 4.550 0.000 0.000 0.334 28 Y C -0.239 175.770 175.900 0.182 0.000 1.247 28 Y CA 0.950 59.140 58.100 0.150 0.000 1.526 28 Y CB 0.344 38.830 38.460 0.042 0.000 1.284 28 Y HN 0.631 nan 8.280 nan 0.000 0.586 29 F N 1.419 121.030 119.950 -0.566 0.000 2.790 29 F HA 0.349 4.876 4.527 0.000 0.000 0.347 29 F C 0.299 175.724 175.800 -0.626 0.000 1.252 29 F CA -0.606 57.102 58.000 -0.486 0.000 1.109 29 F CB -0.596 38.201 39.000 -0.338 0.000 1.205 29 F HN 0.363 nan 8.300 nan 0.000 0.510 30 S N 0.087 115.067 115.700 -1.200 0.000 3.533 30 S HA -0.298 4.172 4.470 0.000 0.000 0.347 30 S C 0.891 175.262 174.600 -0.381 0.000 1.101 30 S CA 1.061 58.853 58.200 -0.679 0.000 1.009 30 S CB -2.206 60.796 63.200 -0.331 0.000 0.916 30 S HN 0.936 nan 8.310 nan 0.000 0.496 31 S N -1.709 113.534 115.700 -0.760 0.000 3.521 31 S HA -0.226 4.244 4.470 0.000 0.000 0.328 31 S C -0.014 174.416 174.600 -0.283 0.000 1.165 31 S CA 0.970 58.846 58.200 -0.539 0.000 0.941 31 S CB -1.213 61.936 63.200 -0.085 0.000 0.951 31 S HN 0.655 nan 8.310 nan 0.000 0.539 32 Y N 0.839 120.825 120.300 -0.524 0.000 2.603 32 Y HA 0.500 5.050 4.550 -0.000 0.000 0.341 32 Y C 0.239 175.700 175.900 -0.733 0.000 1.272 32 Y CA -0.775 56.887 58.100 -0.729 0.000 1.891 32 Y CB -0.193 37.735 38.460 -0.887 0.000 1.910 32 Y HN 0.386 nan 8.280 nan 0.000 0.432 33 L N 1.563 122.661 121.223 -0.208 0.000 2.333 33 L HA 0.858 5.198 4.340 0.000 0.000 0.280 33 L C -0.408 176.501 176.870 0.065 0.000 1.004 33 L CA -0.735 54.031 54.840 -0.123 0.000 0.820 33 L CB 1.295 43.145 42.059 -0.349 0.000 1.247 33 L HN 0.289 nan 8.230 nan 0.000 0.416 34 A N 3.830 126.680 122.820 0.050 0.000 2.337 34 A HA 0.810 5.130 4.320 0.000 0.000 0.331 34 A C -1.881 175.507 177.584 -0.327 0.000 1.137 34 A CA -0.463 51.534 52.037 -0.067 0.000 0.807 34 A CB 0.722 19.652 19.000 -0.117 0.000 1.250 34 A HN 0.734 nan 8.150 nan 0.000 0.468 35 W N 0.264 121.436 121.300 -0.213 0.000 2.739 35 W HA 0.637 5.297 4.660 0.000 0.000 0.331 35 W C -1.245 175.117 176.519 -0.262 0.000 1.049 35 W CA 0.022 57.328 57.345 -0.065 0.000 1.234 35 W CB 1.543 31.035 29.460 0.053 0.000 1.404 35 W HN 0.624 nan 8.180 nan 0.000 0.477 36 Y N 1.076 121.665 120.300 0.481 0.000 2.509 36 Y HA 0.436 4.987 4.550 0.000 0.000 0.341 36 Y C 0.057 176.134 175.900 0.295 0.000 1.038 36 Y CA -1.364 56.932 58.100 0.326 0.000 1.089 36 Y CB 1.883 40.506 38.460 0.271 0.000 1.241 36 Y HN 0.283 nan 8.280 nan 0.000 0.468 37 Q N 2.327 122.272 119.800 0.241 0.000 2.312 37 Q HA 0.399 4.739 4.340 0.000 0.000 0.263 37 Q C -1.511 174.485 176.000 -0.007 0.000 0.995 37 Q CA -0.824 54.923 55.803 -0.093 0.000 0.853 37 Q CB 1.860 30.488 28.738 -0.185 0.000 1.300 37 Q HN 0.799 nan 8.270 nan 0.000 0.448 38 Q N 3.147 122.911 119.800 -0.061 0.000 2.285 38 Q HA 0.379 4.719 4.340 0.000 0.000 0.269 38 Q C -1.560 174.426 176.000 -0.023 0.000 1.030 38 Q CA -0.627 55.186 55.803 0.016 0.000 0.788 38 Q CB 1.684 30.500 28.738 0.130 0.000 1.266 38 Q HN 0.517 nan 8.270 nan 0.000 0.438 39 K N 3.516 123.913 120.400 -0.004 0.000 2.118 39 K HA 0.524 4.844 4.320 0.000 0.000 0.254 39 K C -2.477 174.138 176.600 0.024 0.000 0.961 39 K CA -2.019 54.276 56.287 0.014 0.000 0.876 39 K CB 1.275 33.787 32.500 0.021 0.000 1.077 39 K HN 0.450 nan 8.250 nan 0.000 0.440 40 P HA -0.049 nan 4.420 nan 0.000 0.264 40 P C 0.566 177.877 177.300 0.019 0.000 1.193 40 P CA 0.619 63.737 63.100 0.030 0.000 0.763 40 P CB 0.320 32.041 31.700 0.035 0.000 0.810 41 G N 1.878 110.685 108.800 0.012 0.000 2.155 41 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 41 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 41 G C 0.033 174.933 174.900 -0.001 0.000 0.983 41 G CA 0.280 45.382 45.100 0.004 0.000 0.676 41 G HN 0.595 nan 8.290 nan 0.000 0.528 42 K N -0.324 120.076 120.400 -0.000 0.000 2.395 42 K HA 0.774 5.094 4.320 0.000 0.000 0.247 42 K C 0.351 176.942 176.600 -0.015 0.000 0.973 42 K CA -0.351 55.933 56.287 -0.004 0.000 0.828 42 K CB 1.978 34.480 32.500 0.003 0.000 1.272 42 K HN 0.466 nan 8.250 nan 0.000 0.439 43 A N 2.173 124.980 122.820 -0.021 0.000 2.351 43 A HA 0.409 4.729 4.320 0.000 0.000 0.257 43 A C -2.275 175.294 177.584 -0.024 0.000 1.087 43 A CA -1.087 50.927 52.037 -0.038 0.000 0.798 43 A CB -0.457 18.521 19.000 -0.037 0.000 1.033 43 A HN 0.377 nan 8.150 nan 0.000 0.488 44 P HA 0.248 nan 4.420 nan 0.000 0.270 44 P C -0.622 176.720 177.300 0.070 0.000 1.223 44 P CA -0.115 62.991 63.100 0.009 0.000 0.785 44 P CB 0.437 32.087 31.700 -0.084 0.000 0.923 45 K N 1.692 122.181 120.400 0.149 0.000 2.345 45 K HA 0.403 4.723 4.320 0.000 0.000 0.255 45 K C -1.035 175.718 176.600 0.255 0.000 0.934 45 K CA -1.012 55.364 56.287 0.148 0.000 0.801 45 K CB 0.945 33.479 32.500 0.057 0.000 1.137 45 K HN 0.248 nan 8.250 nan 0.000 0.424 46 L N 5.832 127.197 121.223 0.236 0.000 2.410 46 L HA 0.127 4.467 4.340 0.000 0.000 0.273 46 L C 0.007 176.874 176.870 -0.005 0.000 1.144 46 L CA 0.605 55.499 54.840 0.090 0.000 0.863 46 L CB 0.383 42.486 42.059 0.073 0.000 1.140 46 L HN 0.856 nan 8.230 nan 0.000 0.463 47 L N 5.199 126.390 121.223 -0.053 0.000 2.435 47 L HA 0.304 4.644 4.340 0.000 0.000 0.195 47 L C -0.022 176.861 176.870 0.022 0.000 1.072 47 L CA 0.050 54.848 54.840 -0.070 0.000 0.833 47 L CB 0.104 42.077 42.059 -0.143 0.000 1.081 47 L HN 0.432 nan 8.230 nan 0.000 0.485 48 I N -0.179 120.439 120.570 0.079 0.000 2.533 48 I HA 0.292 4.463 4.170 0.000 0.000 0.290 48 I C -1.067 175.144 176.117 0.157 0.000 1.056 48 I CA -0.647 60.732 61.300 0.131 0.000 1.057 48 I CB 1.777 39.929 38.000 0.254 0.000 1.240 48 I HN 0.020 nan 8.210 nan 0.000 0.423 49 Y N 1.314 121.636 120.300 0.035 0.000 2.602 49 Y HA 0.762 5.312 4.550 0.000 0.000 0.342 49 Y C 0.814 176.770 175.900 0.094 0.000 1.029 49 Y CA -1.452 56.673 58.100 0.043 0.000 1.080 49 Y CB 1.200 39.633 38.460 -0.044 0.000 1.284 49 Y HN 0.791 nan 8.280 nan 0.000 0.485 50 G N 0.784 109.696 108.800 0.186 0.000 2.356 50 G HA2 0.043 4.003 3.960 0.000 0.000 0.296 50 G HA3 0.043 4.003 3.960 0.000 0.000 0.296 50 G C 1.011 175.891 174.900 -0.033 0.000 1.022 50 G CA 1.379 46.491 45.100 0.019 0.000 0.961 50 G HN 2.303 nan 8.290 nan 0.000 0.510 51 A N -2.362 120.469 122.820 0.018 0.000 3.976 51 A HA -0.200 4.120 4.320 0.000 0.000 0.246 51 A C 2.312 179.993 177.584 0.162 0.000 0.591 51 A CA 3.367 55.467 52.037 0.104 0.000 1.143 51 A CB -1.767 17.318 19.000 0.141 0.000 1.238 51 A HN 2.428 nan 8.150 nan 0.000 0.666 52 S N -2.529 113.190 115.700 0.031 0.000 2.744 52 S HA 0.509 4.979 4.470 0.000 0.000 0.265 52 S C 0.276 174.819 174.600 -0.094 0.000 1.065 52 S CA 0.820 59.024 58.200 0.007 0.000 1.191 52 S CB 0.186 63.398 63.200 0.020 0.000 1.150 52 S HN 0.967 nan 8.310 nan 0.000 0.646 53 S N 2.494 118.033 115.700 -0.268 0.000 2.499 53 S HA 0.465 4.935 4.470 0.000 0.000 0.279 53 S C -0.091 174.321 174.600 -0.313 0.000 1.219 53 S CA -0.668 57.293 58.200 -0.398 0.000 1.062 53 S CB 0.923 63.636 63.200 -0.812 0.000 0.978 53 S HN 0.328 nan 8.310 nan 0.000 0.489 54 R N 1.689 122.130 120.500 -0.099 0.000 2.438 54 R HA 0.414 4.755 4.340 0.000 0.000 0.287 54 R C 0.474 176.861 176.300 0.146 0.000 1.077 54 R CA -0.296 55.820 56.100 0.027 0.000 1.034 54 R CB 0.597 30.926 30.300 0.049 0.000 0.993 54 R HN 0.760 nan 8.270 nan 0.000 0.459 55 A N 2.334 125.276 122.820 0.202 0.000 2.466 55 A HA 0.013 4.333 4.320 0.000 0.000 0.238 55 A C 0.355 178.010 177.584 0.118 0.000 1.074 55 A CA -0.002 52.164 52.037 0.215 0.000 0.774 55 A CB 0.512 19.580 19.000 0.114 0.000 1.015 55 A HN 0.666 nan 8.150 nan 0.000 0.498 56 S N 0.416 116.170 115.700 0.090 0.000 2.525 56 S HA 0.408 4.878 4.470 0.000 0.000 0.285 56 S C 1.444 176.070 174.600 0.043 0.000 1.283 56 S CA 1.112 59.348 58.200 0.060 0.000 1.072 56 S CB -0.344 62.878 63.200 0.038 0.000 0.867 56 S HN 2.424 nan 8.310 nan 0.000 0.492 57 G N 3.046 111.872 108.800 0.044 0.000 2.195 57 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 57 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 57 G C 0.127 175.054 174.900 0.045 0.000 0.984 57 G CA 0.025 45.148 45.100 0.039 0.000 0.633 57 G HN 0.962 nan 8.290 nan 0.000 0.525 58 V N 2.704 122.646 119.914 0.046 0.000 2.614 58 V HA 0.396 4.516 4.120 0.000 0.000 0.291 58 V C -1.216 174.946 176.094 0.113 0.000 1.049 58 V CA -1.010 61.317 62.300 0.044 0.000 1.038 58 V CB 1.101 32.921 31.823 -0.005 0.000 0.980 58 V HN 0.179 nan 8.190 nan 0.000 0.481 59 P HA 0.084 nan 4.420 nan 0.000 0.268 59 P C 0.752 178.181 177.300 0.214 0.000 1.205 59 P CA -0.027 63.197 63.100 0.207 0.000 0.771 59 P CB 0.518 32.373 31.700 0.258 0.000 0.858 60 S N 3.070 118.831 115.700 0.102 0.000 2.507 60 S HA -0.171 4.299 4.470 0.000 0.000 0.235 60 S C 1.496 176.104 174.600 0.013 0.000 0.988 60 S CA 0.359 58.596 58.200 0.061 0.000 0.944 60 S CB -0.710 62.507 63.200 0.028 0.000 0.762 60 S HN 0.562 nan 8.310 nan 0.000 0.526 61 R N 0.066 120.541 120.500 -0.042 0.000 2.237 61 R HA 0.088 4.428 4.340 0.000 0.000 0.219 61 R C -0.454 175.658 176.300 -0.314 0.000 1.080 61 R CA 0.440 56.420 56.100 -0.200 0.000 0.995 61 R CB -0.593 29.527 30.300 -0.301 0.000 0.875 61 R HN 0.410 nan 8.270 nan 0.000 0.462 62 F N 2.224 122.130 119.950 -0.074 0.000 2.411 62 F HA 0.269 4.796 4.527 0.000 0.000 0.355 62 F C 0.393 176.134 175.800 -0.099 0.000 1.117 62 F CA -0.303 57.634 58.000 -0.106 0.000 1.139 62 F CB 1.541 40.500 39.000 -0.069 0.000 1.120 62 F HN 0.085 nan 8.300 nan 0.000 0.493 63 S N 1.665 117.373 115.700 0.013 0.000 2.564 63 S HA 0.917 5.387 4.470 0.000 0.000 0.274 63 S C -0.628 173.938 174.600 -0.058 0.000 1.124 63 S CA -0.882 57.311 58.200 -0.012 0.000 0.869 63 S CB 1.802 64.982 63.200 -0.032 0.000 1.105 63 S HN 0.856 nan 8.310 nan 0.000 0.472 64 G N 0.007 108.804 108.800 -0.005 0.000 2.452 64 G HA2 0.680 4.640 3.960 0.000 0.000 0.324 64 G HA3 0.680 4.640 3.960 0.000 0.000 0.324 64 G C -0.979 173.986 174.900 0.108 0.000 1.214 64 G CA -0.652 44.481 45.100 0.054 0.000 0.947 64 G HN 0.887 nan 8.290 nan 0.000 0.478 65 S N -0.592 115.210 115.700 0.169 0.000 2.651 65 S HA 0.956 5.426 4.470 0.000 0.000 0.279 65 S C 0.022 174.734 174.600 0.188 0.000 1.148 65 S CA 0.553 58.836 58.200 0.139 0.000 0.837 65 S CB 1.573 64.799 63.200 0.042 0.000 1.138 65 S HN 2.368 nan 8.310 nan 0.000 0.478 66 G N 0.864 109.653 108.800 -0.018 0.000 2.343 66 G HA2 0.412 4.372 3.960 0.000 0.000 0.465 66 G HA3 0.412 4.372 3.960 0.000 0.000 0.465 66 G C -0.795 173.718 174.900 -0.645 0.000 1.282 66 G CA 0.184 45.035 45.100 -0.415 0.000 0.996 66 G HN 1.950 nan 8.290 nan 0.000 0.521 67 S N -1.796 113.297 115.700 -1.012 0.000 2.615 67 S HA 0.915 5.385 4.470 0.000 0.000 0.268 67 S C 1.128 175.430 174.600 -0.496 0.000 1.146 67 S CA 0.718 58.557 58.200 -0.601 0.000 0.818 67 S CB 1.181 64.256 63.200 -0.209 0.000 1.111 67 S HN 3.056 nan 8.310 nan 0.000 0.465 68 G N 1.581 110.325 108.800 -0.094 0.000 2.620 68 G HA2 -0.343 3.617 3.960 0.000 0.000 0.315 68 G HA3 -0.343 3.617 3.960 0.000 0.000 0.315 68 G C 0.803 175.817 174.900 0.191 0.000 1.179 68 G CA 1.752 46.936 45.100 0.140 0.000 0.971 68 G HN 2.331 nan 8.290 nan 0.000 0.544 69 T N -2.383 112.291 114.554 0.200 0.000 3.084 69 T HA 0.481 4.831 4.350 0.000 0.000 0.270 69 T C -0.205 174.685 174.700 0.316 0.000 1.008 69 T CA 0.863 63.180 62.100 0.361 0.000 0.900 69 T CB 0.611 69.632 68.868 0.256 0.000 1.084 69 T HN 0.444 nan 8.240 nan 0.000 0.538 70 D N 1.079 121.513 120.400 0.056 0.000 2.469 70 D HA 0.497 5.137 4.640 0.000 0.000 0.251 70 D C -1.292 174.864 176.300 -0.240 0.000 1.173 70 D CA -0.269 53.743 54.000 0.020 0.000 0.882 70 D CB 1.309 42.095 40.800 -0.022 0.000 1.129 70 D HN 0.210 nan 8.370 nan 0.000 0.549 71 F N 0.464 120.527 119.950 0.189 0.000 2.593 71 F HA 0.518 5.045 4.527 0.000 0.000 0.320 71 F C 0.776 176.759 175.800 0.305 0.000 1.060 71 F CA -0.642 57.502 58.000 0.240 0.000 0.940 71 F CB 2.269 41.451 39.000 0.304 0.000 1.268 71 F HN 0.016 nan 8.300 nan 0.000 0.475 72 T N 0.091 114.913 114.554 0.447 0.000 2.909 72 T HA 0.697 5.048 4.350 0.000 0.000 0.299 72 T C -1.763 172.943 174.700 0.010 0.000 1.073 72 T CA -0.775 61.473 62.100 0.247 0.000 0.999 72 T CB 1.747 70.662 68.868 0.078 0.000 1.098 72 T HN 0.580 nan 8.240 nan 0.000 0.477 73 L N 2.184 123.133 121.223 -0.457 0.000 2.305 73 L HA 0.715 5.055 4.340 0.000 0.000 0.284 73 L C -0.459 176.147 176.870 -0.440 0.000 1.013 73 L CA 0.094 54.465 54.840 -0.783 0.000 0.819 73 L CB 1.677 42.757 42.059 -1.633 0.000 1.227 73 L HN 0.959 nan 8.230 nan 0.000 0.417 74 T N 6.294 120.667 114.554 -0.302 0.000 2.797 74 T HA 0.588 4.938 4.350 0.000 0.000 0.279 74 T C -0.114 174.409 174.700 -0.295 0.000 0.991 74 T CA -0.147 61.804 62.100 -0.248 0.000 0.979 74 T CB 0.981 69.749 68.868 -0.166 0.000 0.943 74 T HN 0.426 nan 8.240 nan 0.000 0.444 75 I N 2.867 123.223 120.570 -0.357 0.000 2.328 75 I HA 0.182 4.352 4.170 0.000 0.000 0.287 75 I C 1.572 177.483 176.117 -0.343 0.000 1.012 75 I CA -0.542 60.462 61.300 -0.493 0.000 1.195 75 I CB 1.594 39.221 38.000 -0.621 0.000 1.350 75 I HN 0.769 nan 8.210 nan 0.000 0.464 76 S N 2.837 118.358 115.700 -0.299 0.000 2.402 76 S HA -0.065 4.405 4.470 0.000 0.000 0.229 76 S C 0.929 175.424 174.600 -0.174 0.000 1.021 76 S CA 0.425 58.508 58.200 -0.195 0.000 0.974 76 S CB 0.071 63.180 63.200 -0.152 0.000 0.800 76 S HN 0.597 nan 8.310 nan 0.000 0.484 77 S N 0.403 115.977 115.700 -0.211 0.000 2.423 77 S HA 0.442 4.912 4.470 0.000 0.000 0.213 77 S C -0.917 173.562 174.600 -0.200 0.000 1.131 77 S CA -0.824 57.277 58.200 -0.165 0.000 1.155 77 S CB 0.331 63.462 63.200 -0.117 0.000 1.202 77 S HN 0.433 nan 8.310 nan 0.000 0.441 78 L N 4.660 125.755 121.223 -0.213 0.000 2.490 78 L HA 0.367 4.707 4.340 0.000 0.000 0.274 78 L C 0.048 176.800 176.870 -0.198 0.000 1.201 78 L CA 1.133 55.811 54.840 -0.271 0.000 0.869 78 L CB 0.517 42.394 42.059 -0.302 0.000 1.123 78 L HN 0.603 nan 8.230 nan 0.000 0.484 79 Q N 5.556 125.240 119.800 -0.193 0.000 2.297 79 Q HA 0.383 4.723 4.340 0.000 0.000 0.268 79 Q C -1.836 174.148 176.000 -0.026 0.000 1.045 79 Q CA -1.980 53.780 55.803 -0.072 0.000 0.861 79 Q CB 0.977 29.699 28.738 -0.027 0.000 1.344 79 Q HN 0.379 nan 8.270 nan 0.000 0.452 80 P HA -0.235 nan 4.420 nan 0.000 0.217 80 P C 0.910 178.364 177.300 0.256 0.000 1.151 80 P CA 1.614 64.873 63.100 0.265 0.000 0.849 80 P CB 0.277 32.078 31.700 0.169 0.000 0.787 81 E N -0.823 119.464 120.200 0.145 0.000 2.478 81 E HA -0.146 4.204 4.350 0.000 0.000 0.198 81 E C 0.496 177.187 176.600 0.153 0.000 1.046 81 E CA 0.984 57.470 56.400 0.143 0.000 0.870 81 E CB -0.788 28.982 29.700 0.116 0.000 0.818 81 E HN 0.303 nan 8.360 nan 0.000 0.527 82 D N 0.440 120.889 120.400 0.081 0.000 2.349 82 D HA 0.051 4.691 4.640 0.000 0.000 0.215 82 D C -0.276 176.054 176.300 0.049 0.000 1.016 82 D CA 0.044 54.112 54.000 0.112 0.000 0.870 82 D CB -0.289 40.502 40.800 -0.015 0.000 0.917 82 D HN 0.115 nan 8.370 nan 0.000 0.524 83 F N 1.482 121.534 119.950 0.170 0.000 2.494 83 F HA 0.400 4.927 4.527 -0.000 0.000 0.369 83 F C 0.970 176.838 175.800 0.114 0.000 1.098 83 F CA -0.200 57.891 58.000 0.152 0.000 1.154 83 F CB 0.361 39.417 39.000 0.094 0.000 1.103 83 F HN -0.153 nan 8.300 nan 0.000 0.549 84 A N 1.837 124.806 122.820 0.247 0.000 2.438 84 A HA 0.720 5.040 4.320 0.000 0.000 0.301 84 A C -0.887 176.676 177.584 -0.034 0.000 1.101 84 A CA -0.911 51.141 52.037 0.026 0.000 0.621 84 A CB 0.636 19.530 19.000 -0.176 0.000 1.350 84 A HN 0.340 nan 8.150 nan 0.000 0.496 85 T N 0.763 115.222 114.554 -0.158 0.000 2.867 85 T HA 0.639 4.989 4.350 0.000 0.000 0.282 85 T C -1.435 173.045 174.700 -0.366 0.000 1.000 85 T CA 0.366 62.369 62.100 -0.162 0.000 1.042 85 T CB 0.355 69.153 68.868 -0.116 0.000 0.973 85 T HN 0.351 nan 8.240 nan 0.000 0.465 86 Y N 1.328 121.591 120.300 -0.061 0.000 2.376 86 Y HA 0.537 5.087 4.550 0.000 0.000 0.340 86 Y C -0.775 175.155 175.900 0.049 0.000 0.965 86 Y CA -0.995 57.180 58.100 0.126 0.000 1.078 86 Y CB 1.428 40.008 38.460 0.201 0.000 1.193 86 Y HN 0.584 nan 8.280 nan 0.000 0.452 87 Y N 1.950 122.567 120.300 0.529 0.000 2.425 87 Y HA 0.526 5.076 4.550 -0.000 0.000 0.344 87 Y C 0.146 176.267 175.900 0.369 0.000 0.969 87 Y CA -1.369 56.983 58.100 0.421 0.000 1.052 87 Y CB 1.389 40.068 38.460 0.364 0.000 1.215 87 Y HN 0.778 nan 8.280 nan 0.000 0.451 88 c N 1.885 120.568 118.600 0.138 0.000 2.335 88 c HA 0.837 5.407 4.570 0.000 0.000 0.363 88 c C -0.546 173.488 174.090 -0.093 0.000 1.198 88 c CA -0.551 55.509 56.329 -0.448 0.000 2.279 88 c CB 1.312 43.131 42.510 -1.152 0.000 2.334 88 c HN 0.906 nan 8.230 nan 0.000 0.559 89 Q N 1.197 120.838 119.800 -0.264 0.000 2.313 89 Q HA 0.397 4.737 4.340 0.000 0.000 0.260 89 Q C -1.560 174.257 176.000 -0.304 0.000 0.972 89 Q CA -0.086 55.525 55.803 -0.320 0.000 0.886 89 Q CB 2.001 30.538 28.738 -0.336 0.000 1.373 89 Q HN 0.953 nan 8.270 nan 0.000 0.416 90 Q N 2.253 121.799 119.800 -0.423 0.000 2.235 90 Q HA 0.332 4.672 4.340 0.000 0.000 0.250 90 Q C -0.898 174.991 176.000 -0.185 0.000 0.909 90 Q CA -0.079 55.452 55.803 -0.452 0.000 0.910 90 Q CB 0.581 28.789 28.738 -0.885 0.000 1.223 90 Q HN 0.691 nan 8.270 nan 0.000 0.432 91 Y N 1.269 121.544 120.300 -0.042 0.000 2.707 91 Y HA 0.358 4.908 4.550 -0.000 0.000 0.249 91 Y C 0.225 176.214 175.900 0.149 0.000 1.166 91 Y CA -0.800 57.316 58.100 0.026 0.000 1.184 91 Y CB -0.058 38.427 38.460 0.040 0.000 1.240 91 Y HN 0.578 nan 8.280 nan 0.000 0.547 92 L N 1.607 122.772 121.223 -0.097 0.000 2.049 92 L HA 0.442 4.783 4.340 0.000 0.000 0.203 92 L C 1.459 178.260 176.870 -0.115 0.000 1.074 92 L CA 1.614 56.296 54.840 -0.265 0.000 0.749 92 L CB -0.710 41.034 42.059 -0.526 0.000 0.907 92 L HN 0.368 nan 8.230 nan 0.000 0.439 93 G N -1.202 107.539 108.800 -0.099 0.000 2.562 93 G HA2 0.375 4.335 3.960 0.000 0.000 0.275 93 G HA3 0.375 4.335 3.960 0.000 0.000 0.275 93 G C -0.971 173.909 174.900 -0.033 0.000 1.196 93 G CA -0.234 44.827 45.100 -0.064 0.000 0.908 93 G HN 0.181 nan 8.290 nan 0.000 0.524 94 S N 1.003 116.690 115.700 -0.022 0.000 2.478 94 S HA 0.617 5.087 4.470 0.000 0.000 0.312 94 S C -1.887 172.703 174.600 -0.017 0.000 1.094 94 S CA -1.071 57.123 58.200 -0.011 0.000 1.081 94 S CB 1.288 64.489 63.200 0.001 0.000 1.007 94 S HN 0.611 nan 8.310 nan 0.000 0.475 95 P HA 0.411 nan 4.420 nan 0.000 0.276 95 P C -2.944 174.329 177.300 -0.044 0.000 1.244 95 P CA -1.624 61.465 63.100 -0.019 0.000 0.801 95 P CB -0.043 31.651 31.700 -0.010 0.000 1.006 96 P HA 0.081 nan 4.420 nan 0.000 0.271 96 P C -0.352 176.840 177.300 -0.180 0.000 1.216 96 P CA 0.295 63.326 63.100 -0.114 0.000 0.771 96 P CB 0.379 32.024 31.700 -0.092 0.000 0.864 97 T N -0.045 114.355 114.554 -0.256 0.000 2.893 97 T HA 0.677 5.027 4.350 0.000 0.000 0.291 97 T C -0.568 173.947 174.700 -0.308 0.000 1.028 97 T CA -0.612 61.376 62.100 -0.187 0.000 0.995 97 T CB 0.858 69.657 68.868 -0.116 0.000 1.051 97 T HN 0.083 nan 8.240 nan 0.000 0.470 98 F N 0.476 120.393 119.950 -0.055 0.000 2.470 98 F HA 0.666 5.193 4.527 0.000 0.000 0.329 98 F C 1.359 177.165 175.800 0.010 0.000 1.072 98 F CA -0.507 57.480 58.000 -0.021 0.000 0.989 98 F CB 1.515 40.494 39.000 -0.034 0.000 1.193 98 F HN 0.998 nan 8.300 nan 0.000 0.481 99 G N 0.725 109.667 108.800 0.236 0.000 2.684 99 G HA2 0.158 4.118 3.960 0.000 0.000 0.255 99 G HA3 0.158 4.118 3.960 0.000 0.000 0.255 99 G C 0.505 175.584 174.900 0.300 0.000 1.219 99 G CA -0.445 44.773 45.100 0.198 0.000 0.901 99 G HN 0.666 nan 8.290 nan 0.000 0.548 100 Q N -0.116 119.807 119.800 0.205 0.000 2.472 100 Q HA 0.233 4.573 4.340 0.000 0.000 0.208 100 Q C 0.795 176.904 176.000 0.180 0.000 0.958 100 Q CA 0.935 56.859 55.803 0.203 0.000 0.932 100 Q CB -0.354 28.458 28.738 0.124 0.000 1.007 100 Q HN 1.863 nan 8.270 nan 0.000 0.508 101 G N 0.125 108.955 108.800 0.050 0.000 2.712 101 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 101 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 101 G C -0.984 173.856 174.900 -0.100 0.000 1.181 101 G CA -0.304 44.575 45.100 -0.369 0.000 0.762 101 G HN 0.183 nan 8.290 nan 0.000 0.641 102 T N 1.989 116.510 114.554 -0.054 0.000 2.847 102 T HA 0.513 4.863 4.350 0.000 0.000 0.291 102 T C 0.119 174.889 174.700 0.118 0.000 0.998 102 T CA -0.601 61.547 62.100 0.080 0.000 0.967 102 T CB 1.580 70.544 68.868 0.160 0.000 0.954 102 T HN 0.692 nan 8.240 nan 0.000 0.441 103 K N 3.300 123.765 120.400 0.107 0.000 2.248 103 K HA 0.519 4.839 4.320 0.000 0.000 0.281 103 K C -0.750 175.975 176.600 0.210 0.000 1.054 103 K CA -0.516 55.858 56.287 0.146 0.000 0.903 103 K CB 0.625 33.196 32.500 0.117 0.000 1.077 103 K HN 0.326 nan 8.250 nan 0.000 0.474 104 V N 5.108 125.194 119.914 0.286 0.000 2.364 104 V HA 0.211 4.331 4.120 0.000 0.000 0.272 104 V C -0.150 176.207 176.094 0.437 0.000 1.036 104 V CA -0.466 62.019 62.300 0.309 0.000 0.880 104 V CB 0.992 32.980 31.823 0.275 0.000 0.991 104 V HN 0.841 nan 8.190 nan 0.000 0.460 105 E N 4.019 124.463 120.200 0.407 0.000 2.264 105 E HA 0.555 4.905 4.350 0.000 0.000 0.260 105 E C -0.907 175.855 176.600 0.271 0.000 0.961 105 E CA -1.040 55.564 56.400 0.341 0.000 0.834 105 E CB 2.113 31.992 29.700 0.298 0.000 1.230 105 E HN 0.421 nan 8.360 nan 0.000 0.412 106 I N 1.898 122.382 120.570 -0.143 0.000 2.396 106 I HA 0.131 4.301 4.170 0.000 0.000 0.289 106 I C 0.417 176.459 176.117 -0.125 0.000 1.056 106 I CA -0.162 60.912 61.300 -0.376 0.000 1.365 106 I CB 0.148 37.763 38.000 -0.643 0.000 1.407 106 I HN 0.394 nan 8.210 nan 0.000 0.509 107 K N 7.816 128.203 120.400 -0.023 0.000 2.350 107 K HA 0.331 4.651 4.320 0.000 0.000 0.279 107 K C -0.098 176.336 176.600 -0.276 0.000 1.027 107 K CA -0.213 56.044 56.287 -0.050 0.000 0.969 107 K CB 0.865 33.408 32.500 0.071 0.000 0.954 107 K HN 0.811 nan 8.250 nan 0.000 0.474 108 R N 0.243 120.424 120.500 -0.531 0.000 2.810 108 R HA 0.316 4.656 4.340 0.000 0.000 0.266 108 R C -0.971 175.185 176.300 -0.239 0.000 1.061 108 R CA -1.013 54.835 56.100 -0.420 0.000 0.943 108 R CB 0.247 30.228 30.300 -0.531 0.000 1.237 108 R HN 0.577 nan 8.270 nan 0.000 0.459 109 T N -0.923 113.573 114.554 -0.096 0.000 2.900 109 T HA 0.253 4.604 4.350 0.000 0.000 0.307 109 T C 0.622 175.423 174.700 0.167 0.000 1.065 109 T CA -0.765 61.362 62.100 0.045 0.000 1.105 109 T CB 0.832 69.717 68.868 0.029 0.000 0.979 109 T HN 0.313 nan 8.240 nan 0.000 0.544 110 V N 1.849 121.898 119.914 0.224 0.000 2.673 110 V HA 0.450 4.570 4.120 0.000 0.000 0.303 110 V C 0.738 176.984 176.094 0.253 0.000 1.046 110 V CA 0.126 62.607 62.300 0.301 0.000 1.126 110 V CB 0.033 31.982 31.823 0.210 0.000 0.934 110 V HN 1.245 nan 8.190 nan 0.000 0.487 111 A N 4.655 127.667 122.820 0.321 0.000 2.353 111 A HA 0.822 5.142 4.320 0.000 0.000 0.299 111 A C -0.002 177.696 177.584 0.191 0.000 1.089 111 A CA -0.226 51.940 52.037 0.215 0.000 0.736 111 A CB 1.215 20.318 19.000 0.172 0.000 1.195 111 A HN 1.293 nan 8.150 nan 0.000 0.447 112 A N 4.146 127.039 122.820 0.123 0.000 2.407 112 A HA 0.666 4.986 4.320 0.000 0.000 0.248 112 A C -2.244 175.314 177.584 -0.043 0.000 1.082 112 A CA -1.086 50.964 52.037 0.023 0.000 0.785 112 A CB -0.379 18.653 19.000 0.053 0.000 1.020 112 A HN 0.589 nan 8.150 nan 0.000 0.489 113 P HA 0.216 nan 4.420 nan 0.000 0.278 113 P C -0.485 176.771 177.300 -0.073 0.000 1.238 113 P CA -0.189 62.880 63.100 -0.051 0.000 0.794 113 P CB 0.945 32.505 31.700 -0.234 0.000 0.955 114 S N 0.943 116.623 115.700 -0.033 0.000 2.513 114 S HA 0.329 4.799 4.470 0.000 0.000 0.276 114 S C 0.098 174.479 174.600 -0.366 0.000 1.254 114 S CA -0.494 57.578 58.200 -0.212 0.000 1.053 114 S CB 0.344 63.483 63.200 -0.103 0.000 0.958 114 S HN 0.190 nan 8.310 nan 0.000 0.491 115 V N 4.633 124.192 119.914 -0.592 0.000 2.459 115 V HA 0.609 4.729 4.120 0.000 0.000 0.295 115 V C -0.954 174.731 176.094 -0.683 0.000 1.029 115 V CA -0.586 61.448 62.300 -0.443 0.000 0.874 115 V CB 0.769 32.427 31.823 -0.275 0.000 0.985 115 V HN 0.762 nan 8.190 nan 0.000 0.438 116 F N 4.209 124.116 119.950 -0.071 0.000 2.578 116 F HA 0.668 5.195 4.527 -0.000 0.000 0.311 116 F C -0.288 175.362 175.800 -0.251 0.000 1.094 116 F CA -0.571 57.311 58.000 -0.197 0.000 0.923 116 F CB 2.000 40.862 39.000 -0.231 0.000 1.230 116 F HN 0.323 nan 8.300 nan 0.000 0.450 117 I N 2.623 123.096 120.570 -0.161 0.000 2.569 117 I HA 0.585 4.755 4.170 0.000 0.000 0.296 117 I C -1.736 174.213 176.117 -0.280 0.000 1.028 117 I CA -0.756 60.525 61.300 -0.032 0.000 1.082 117 I CB 1.501 39.626 38.000 0.207 0.000 1.264 117 I HN 0.454 nan 8.210 nan 0.000 0.429 118 F N 7.797 127.885 119.950 0.230 0.000 2.496 118 F HA 0.501 5.028 4.527 -0.000 0.000 0.341 118 F C -2.132 173.659 175.800 -0.014 0.000 1.134 118 F CA -2.143 55.898 58.000 0.067 0.000 0.968 118 F CB 1.166 40.200 39.000 0.058 0.000 1.205 118 F HN 0.248 nan 8.300 nan 0.000 0.436 119 P HA 0.125 nan 4.420 nan 0.000 0.271 119 P C -2.566 174.640 177.300 -0.157 0.000 1.244 119 P CA -1.255 61.597 63.100 -0.413 0.000 0.793 119 P CB -0.181 30.974 31.700 -0.907 0.000 0.984 120 P HA -0.000 nan 4.420 nan 0.000 0.268 120 P C 0.172 177.368 177.300 -0.173 0.000 1.205 120 P CA 0.238 63.194 63.100 -0.239 0.000 0.771 120 P CB 0.128 31.544 31.700 -0.473 0.000 0.858 121 S N 1.488 117.112 115.700 -0.125 0.000 2.579 121 S HA 0.047 4.517 4.470 0.000 0.000 0.275 121 S C 0.846 175.393 174.600 -0.088 0.000 1.345 121 S CA -0.250 57.895 58.200 -0.091 0.000 1.031 121 S CB 0.297 63.451 63.200 -0.076 0.000 0.892 121 S HN 0.322 nan 8.310 nan 0.000 0.529 122 D N 1.086 121.450 120.400 -0.059 0.000 2.144 122 D HA -0.120 4.520 4.640 0.000 0.000 0.199 122 D C 1.696 177.971 176.300 -0.042 0.000 0.984 122 D CA 1.430 55.406 54.000 -0.041 0.000 0.834 122 D CB -0.326 40.460 40.800 -0.023 0.000 0.955 122 D HN 0.867 nan 8.370 nan 0.000 0.465 123 E N 0.386 120.559 120.200 -0.044 0.000 2.110 123 E HA -0.219 4.131 4.350 0.000 0.000 0.193 123 E C 1.971 178.542 176.600 -0.049 0.000 0.988 123 E CA 0.851 57.226 56.400 -0.041 0.000 0.804 123 E CB 0.101 29.777 29.700 -0.040 0.000 0.745 123 E HN 0.295 nan 8.360 nan 0.000 0.458 124 Q N 0.241 120.001 119.800 -0.067 0.000 2.049 124 Q HA -0.125 4.215 4.340 0.000 0.000 0.198 124 Q C 2.492 178.444 176.000 -0.079 0.000 0.971 124 Q CA 0.779 56.536 55.803 -0.076 0.000 0.833 124 Q CB 0.003 28.681 28.738 -0.100 0.000 0.896 124 Q HN 0.336 nan 8.270 nan 0.000 0.434 125 L N 0.807 121.975 121.223 -0.093 0.000 2.051 125 L HA -0.289 4.051 4.340 0.000 0.000 0.214 125 L C 2.493 179.342 176.870 -0.036 0.000 1.076 125 L CA 1.601 56.395 54.840 -0.076 0.000 0.758 125 L CB -0.508 41.514 42.059 -0.062 0.000 0.890 125 L HN 0.248 nan 8.230 nan 0.000 0.433 126 K N -0.005 120.378 120.400 -0.029 0.000 2.052 126 K HA -0.264 4.056 4.320 0.000 0.000 0.215 126 K C 2.162 178.750 176.600 -0.019 0.000 1.053 126 K CA 2.167 58.443 56.287 -0.019 0.000 0.934 126 K CB -0.424 32.065 32.500 -0.019 0.000 0.717 126 K HN 0.437 nan 8.250 nan 0.000 0.450 127 S N -0.816 114.868 115.700 -0.027 0.000 2.507 127 S HA -0.003 4.467 4.470 0.000 0.000 0.235 127 S C 1.365 175.952 174.600 -0.022 0.000 0.988 127 S CA 0.950 59.135 58.200 -0.025 0.000 0.944 127 S CB 0.162 63.343 63.200 -0.031 0.000 0.762 127 S HN 0.536 nan 8.310 nan 0.000 0.526 128 G N -0.582 108.204 108.800 -0.023 0.000 2.163 128 G HA2 -0.132 3.828 3.960 0.000 0.000 0.213 128 G HA3 -0.132 3.828 3.960 0.000 0.000 0.213 128 G C 0.052 174.940 174.900 -0.019 0.000 0.991 128 G CA -0.005 45.087 45.100 -0.013 0.000 0.653 128 G HN 0.736 nan 8.290 nan 0.000 0.518 129 T N 0.026 114.554 114.554 -0.044 0.000 2.900 129 T HA 0.775 5.125 4.350 0.000 0.000 0.295 129 T C -0.286 174.339 174.700 -0.125 0.000 1.044 129 T CA 0.265 62.328 62.100 -0.061 0.000 0.995 129 T CB 2.133 70.970 68.868 -0.053 0.000 1.072 129 T HN 1.480 nan 8.240 nan 0.000 0.473 130 A N 1.927 124.649 122.820 -0.164 0.000 2.291 130 A HA 0.715 5.035 4.320 0.000 0.000 0.311 130 A C -0.181 177.260 177.584 -0.239 0.000 1.224 130 A CA -0.690 51.149 52.037 -0.331 0.000 0.821 130 A CB 0.668 19.329 19.000 -0.565 0.000 1.172 130 A HN 0.661 nan 8.150 nan 0.000 0.494 131 S N 1.290 116.864 115.700 -0.211 0.000 2.437 131 S HA 0.570 5.040 4.470 0.000 0.000 0.305 131 S C -0.244 174.284 174.600 -0.120 0.000 1.109 131 S CA -0.525 57.592 58.200 -0.140 0.000 1.099 131 S CB 1.377 64.526 63.200 -0.085 0.000 1.004 131 S HN 0.584 nan 8.310 nan 0.000 0.475 132 V N 3.599 123.451 119.914 -0.104 0.000 2.459 132 V HA 0.543 4.663 4.120 0.000 0.000 0.295 132 V C -0.364 175.842 176.094 0.185 0.000 1.029 132 V CA -0.705 61.617 62.300 0.035 0.000 0.874 132 V CB 1.566 33.383 31.823 -0.009 0.000 0.985 132 V HN 0.654 nan 8.190 nan 0.000 0.438 133 V N 3.806 123.968 119.914 0.414 0.000 2.487 133 V HA 0.402 4.522 4.120 0.000 0.000 0.298 133 V C -0.304 176.179 176.094 0.648 0.000 1.028 133 V CA -0.455 62.144 62.300 0.498 0.000 0.860 133 V CB 1.818 33.852 31.823 0.351 0.000 0.991 133 V HN 1.038 nan 8.190 nan 0.000 0.427 134 c N 7.059 126.016 118.600 0.595 0.000 2.351 134 c HA 0.812 5.382 4.570 0.000 0.000 0.326 134 c C -0.515 173.755 174.090 0.300 0.000 1.272 134 c CA -0.601 55.922 56.329 0.322 0.000 1.650 134 c CB 0.481 42.955 42.510 -0.060 0.000 2.257 134 c HN 0.835 nan 8.230 nan 0.000 0.505 135 L N 6.919 128.336 121.223 0.323 0.000 2.333 135 L HA 0.756 5.096 4.340 0.000 0.000 0.280 135 L C -1.298 175.741 176.870 0.283 0.000 1.004 135 L CA -0.148 54.905 54.840 0.355 0.000 0.820 135 L CB 1.326 43.692 42.059 0.512 0.000 1.247 135 L HN 0.560 nan 8.230 nan 0.000 0.416 136 L N 5.152 126.519 121.223 0.241 0.000 2.280 136 L HA 0.523 4.863 4.340 0.000 0.000 0.287 136 L C -0.398 176.718 176.870 0.410 0.000 1.023 136 L CA -0.090 54.866 54.840 0.194 0.000 0.819 136 L CB 0.996 43.055 42.059 0.000 0.000 1.212 136 L HN 0.629 nan 8.230 nan 0.000 0.420 137 N N 2.938 121.861 118.700 0.371 0.000 2.392 137 N HA 0.390 5.130 4.740 0.000 0.000 0.283 137 N C -0.755 174.927 175.510 0.286 0.000 1.003 137 N CA -0.294 52.965 53.050 0.347 0.000 0.892 137 N CB 0.725 39.456 38.487 0.406 0.000 1.193 137 N HN 0.397 nan 8.380 nan 0.000 0.487 138 N N 1.646 120.426 118.700 0.133 0.000 2.681 138 N HA -0.212 4.528 4.740 0.000 0.000 0.259 138 N C -1.428 174.128 175.510 0.076 0.000 1.066 138 N CA 0.876 53.939 53.050 0.022 0.000 0.717 138 N CB -1.661 36.859 38.487 0.054 0.000 0.885 138 N HN 0.484 nan 8.380 nan 0.000 0.547 139 F N -1.526 118.460 119.950 0.059 0.000 2.556 139 F HA 0.841 5.367 4.527 -0.000 0.000 0.327 139 F C -0.274 175.669 175.800 0.238 0.000 1.059 139 F CA -1.412 56.585 58.000 -0.005 0.000 0.953 139 F CB 1.424 40.230 39.000 -0.324 0.000 1.227 139 F HN 0.056 nan 8.300 nan 0.000 0.478 140 Y N 2.320 122.827 120.300 0.345 0.000 2.482 140 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 140 Y C -2.959 173.240 175.900 0.498 0.000 1.091 140 Y CA -2.326 56.014 58.100 0.400 0.000 1.027 140 Y CB 2.497 41.071 38.460 0.190 0.000 1.306 140 Y HN 0.522 nan 8.280 nan 0.000 0.446 141 P HA 0.175 nan 4.420 nan 0.000 0.279 141 P C 0.060 177.360 177.300 0.000 0.000 1.282 141 P CA -0.137 62.524 63.100 -0.732 0.000 0.788 141 P CB 1.052 32.361 31.700 -0.651 0.000 1.139 142 R N -0.115 120.227 120.500 -0.263 0.000 2.189 142 R HA -0.109 4.231 4.340 0.000 0.000 0.223 142 R C 0.142 176.471 176.300 0.049 0.000 1.092 142 R CA 1.072 56.951 56.100 -0.368 0.000 0.989 142 R CB -0.331 29.436 30.300 -0.888 0.000 0.876 142 R HN 0.381 nan 8.270 nan 0.000 0.457 143 E N 1.076 121.274 120.200 -0.003 0.000 1.842 143 E HA 0.162 4.513 4.350 0.000 0.000 0.278 143 E C -1.000 175.605 176.600 0.008 0.000 1.171 143 E CA 0.063 56.445 56.400 -0.029 0.000 1.127 143 E CB 1.016 30.658 29.700 -0.096 0.000 1.100 143 E HN 0.325 nan 8.360 nan 0.000 0.456 144 A N 2.986 125.796 122.820 -0.018 0.000 2.337 144 A HA 0.682 5.002 4.320 0.000 0.000 0.329 144 A C -0.426 177.071 177.584 -0.145 0.000 1.146 144 A CA -0.957 50.978 52.037 -0.170 0.000 0.800 144 A CB 1.022 19.589 19.000 -0.722 0.000 1.220 144 A HN 0.120 nan 8.150 nan 0.000 0.472 145 K N 0.834 121.154 120.400 -0.134 0.000 2.318 145 K HA 0.688 5.008 4.320 0.000 0.000 0.249 145 K C -1.271 175.250 176.600 -0.132 0.000 0.942 145 K CA -0.650 55.575 56.287 -0.103 0.000 0.808 145 K CB 2.020 34.474 32.500 -0.077 0.000 1.189 145 K HN 0.397 nan 8.250 nan 0.000 0.428 146 V N 1.514 121.356 119.914 -0.120 0.000 2.531 146 V HA 0.328 4.448 4.120 0.000 0.000 0.301 146 V C -0.728 175.267 176.094 -0.165 0.000 1.034 146 V CA -0.869 61.318 62.300 -0.188 0.000 0.865 146 V CB 1.673 33.378 31.823 -0.197 0.000 0.995 146 V HN 0.644 nan 8.190 nan 0.000 0.424 147 Q N 2.973 122.647 119.800 -0.211 0.000 2.331 147 Q HA 0.509 4.849 4.340 0.000 0.000 0.267 147 Q C -1.650 174.226 176.000 -0.207 0.000 1.006 147 Q CA -0.301 55.427 55.803 -0.125 0.000 0.818 147 Q CB 1.518 30.212 28.738 -0.074 0.000 1.276 147 Q HN 0.661 nan 8.270 nan 0.000 0.450 148 W N 3.476 124.772 121.300 -0.007 0.000 2.315 148 W HA 0.499 5.159 4.660 0.001 0.000 0.316 148 W C -0.046 176.445 176.519 -0.047 0.000 1.211 148 W CA -0.381 56.959 57.345 -0.009 0.000 1.201 148 W CB 1.134 30.606 29.460 0.020 0.000 1.184 148 W HN 0.331 nan 8.180 nan 0.000 0.544 149 K N 2.415 122.930 120.400 0.192 0.000 2.471 149 K HA 0.538 4.858 4.320 0.000 0.000 0.252 149 K C -1.437 175.133 176.600 -0.049 0.000 0.938 149 K CA -0.924 55.383 56.287 0.034 0.000 0.796 149 K CB 2.327 34.811 32.500 -0.026 0.000 1.161 149 K HN 0.132 nan 8.250 nan 0.000 0.425 150 V N 3.325 123.127 119.914 -0.186 0.000 2.378 150 V HA 0.114 4.234 4.120 0.000 0.000 0.288 150 V C -0.156 175.693 176.094 -0.408 0.000 1.016 150 V CA -0.609 61.418 62.300 -0.455 0.000 0.840 150 V CB 1.264 32.715 31.823 -0.620 0.000 0.994 150 V HN 0.878 nan 8.190 nan 0.000 0.431 151 D N 4.090 124.276 120.400 -0.357 0.000 2.751 151 D HA -0.223 4.417 4.640 0.000 0.000 0.233 151 D C 0.921 177.135 176.300 -0.145 0.000 1.149 151 D CA 1.401 55.278 54.000 -0.206 0.000 0.682 151 D CB -0.812 39.898 40.800 -0.149 0.000 1.068 151 D HN 0.932 nan 8.370 nan 0.000 0.429 152 N N -2.302 116.316 118.700 -0.137 0.000 2.850 152 N HA -0.234 4.506 4.740 0.000 0.000 0.249 152 N C -0.428 175.032 175.510 -0.082 0.000 1.060 152 N CA 1.251 54.246 53.050 -0.092 0.000 0.825 152 N CB -0.801 37.644 38.487 -0.069 0.000 1.132 152 N HN 0.559 nan 8.380 nan 0.000 0.564 153 A N 0.471 123.226 122.820 -0.109 0.000 2.260 153 A HA 0.592 4.912 4.320 0.000 0.000 0.308 153 A C 0.397 177.941 177.584 -0.067 0.000 1.254 153 A CA -0.516 51.468 52.037 -0.089 0.000 0.874 153 A CB 0.474 19.405 19.000 -0.116 0.000 1.153 153 A HN 0.290 nan 8.150 nan 0.000 0.527 154 L N 2.751 123.954 121.223 -0.034 0.000 2.540 154 L HA 0.014 4.354 4.340 0.000 0.000 0.276 154 L C 0.382 177.257 176.870 0.007 0.000 1.212 154 L CA 0.143 54.982 54.840 -0.002 0.000 0.893 154 L CB 0.257 42.316 42.059 -0.001 0.000 1.138 154 L HN 0.643 nan 8.230 nan 0.000 0.491 155 Q N 2.668 122.499 119.800 0.052 0.000 2.245 155 Q HA 0.572 4.912 4.340 0.000 0.000 0.256 155 Q C -0.512 175.529 176.000 0.067 0.000 0.942 155 Q CA -0.426 55.408 55.803 0.051 0.000 0.896 155 Q CB 2.182 30.971 28.738 0.086 0.000 1.272 155 Q HN 0.725 nan 8.270 nan 0.000 0.442 156 S N -1.767 113.958 115.700 0.042 0.000 2.541 156 S HA 0.699 5.169 4.470 0.000 0.000 0.271 156 S C 0.468 175.088 174.600 0.033 0.000 1.133 156 S CA -0.125 58.103 58.200 0.047 0.000 0.876 156 S CB 1.792 65.014 63.200 0.036 0.000 1.105 156 S HN 0.925 nan 8.310 nan 0.000 0.470 157 G N 2.116 110.938 108.800 0.038 0.000 2.179 157 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 157 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 157 G C 0.182 175.093 174.900 0.019 0.000 0.977 157 G CA 0.495 45.611 45.100 0.027 0.000 0.641 157 G HN 1.482 nan 8.290 nan 0.000 0.533 158 N N -0.019 118.688 118.700 0.011 0.000 2.238 158 N HA 0.369 5.109 4.740 0.000 0.000 0.235 158 N C 0.221 175.701 175.510 -0.049 0.000 1.209 158 N CA 0.655 53.694 53.050 -0.018 0.000 0.879 158 N CB 0.299 38.768 38.487 -0.030 0.000 1.136 158 N HN 0.937 nan 8.380 nan 0.000 0.517 159 S N -1.004 114.696 115.700 0.001 0.000 2.570 159 S HA 0.607 5.077 4.470 0.000 0.000 0.286 159 S C -0.952 173.695 174.600 0.078 0.000 1.099 159 S CA -0.767 57.449 58.200 0.027 0.000 0.913 159 S CB 2.390 65.663 63.200 0.123 0.000 1.085 159 S HN 0.124 nan 8.310 nan 0.000 0.480 160 Q N 0.401 120.257 119.800 0.093 0.000 2.394 160 Q HA 0.554 4.894 4.340 0.000 0.000 0.273 160 Q C -1.222 174.857 176.000 0.132 0.000 1.089 160 Q CA -0.722 55.139 55.803 0.095 0.000 0.812 160 Q CB 2.660 31.437 28.738 0.064 0.000 1.353 160 Q HN 0.754 nan 8.270 nan 0.000 0.438 161 E N 0.495 120.766 120.200 0.117 0.000 2.277 161 E HA 0.612 4.962 4.350 0.000 0.000 0.266 161 E C -1.450 175.212 176.600 0.105 0.000 0.901 161 E CA -0.462 56.014 56.400 0.127 0.000 0.782 161 E CB 2.445 32.213 29.700 0.113 0.000 1.228 161 E HN 0.356 nan 8.360 nan 0.000 0.424 162 S N 1.117 116.885 115.700 0.114 0.000 2.536 162 S HA 0.558 5.028 4.470 0.000 0.000 0.271 162 S C -1.592 173.081 174.600 0.121 0.000 1.134 162 S CA -0.582 57.679 58.200 0.101 0.000 0.897 162 S CB 1.388 64.640 63.200 0.087 0.000 1.094 162 S HN 0.208 nan 8.310 nan 0.000 0.473 163 V N 3.206 123.188 119.914 0.113 0.000 2.735 163 V HA 0.632 4.752 4.120 0.000 0.000 0.310 163 V C 0.483 176.653 176.094 0.126 0.000 1.061 163 V CA -0.791 61.591 62.300 0.137 0.000 0.913 163 V CB 1.964 33.862 31.823 0.125 0.000 1.005 163 V HN 1.019 nan 8.190 nan 0.000 0.428 164 T N 0.216 114.852 114.554 0.137 0.000 2.874 164 T HA 0.481 4.831 4.350 0.000 0.000 0.281 164 T C -0.056 174.742 174.700 0.164 0.000 0.994 164 T CA -0.686 61.479 62.100 0.109 0.000 1.015 164 T CB 1.152 70.054 68.868 0.057 0.000 1.028 164 T HN 0.570 nan 8.240 nan 0.000 0.523 165 E N 0.929 121.190 120.200 0.101 0.000 2.392 165 E HA 0.104 4.454 4.350 0.000 0.000 0.256 165 E C 0.357 176.928 176.600 -0.048 0.000 1.145 165 E CA -0.242 56.216 56.400 0.096 0.000 0.929 165 E CB 0.379 30.110 29.700 0.052 0.000 0.998 165 E HN 0.643 nan 8.360 nan 0.000 0.442 166 Q N 1.018 120.710 119.800 -0.179 0.000 2.283 166 Q HA -0.087 4.253 4.340 0.000 0.000 0.301 166 Q C -0.349 175.495 176.000 -0.260 0.000 1.063 166 Q CA 0.494 56.031 55.803 -0.443 0.000 0.952 166 Q CB 0.279 28.778 28.738 -0.398 0.000 1.166 166 Q HN 0.321 nan 8.270 nan 0.000 0.381 167 D N 0.236 120.471 120.400 -0.276 0.000 2.443 167 D HA -0.038 4.602 4.640 0.000 0.000 0.239 167 D C 0.722 176.929 176.300 -0.156 0.000 1.136 167 D CA 0.349 54.245 54.000 -0.174 0.000 0.879 167 D CB 0.862 41.566 40.800 -0.160 0.000 1.195 167 D HN 0.481 nan 8.370 nan 0.000 0.443 168 S N 2.856 118.491 115.700 -0.108 0.000 2.461 168 S HA -0.052 4.418 4.470 0.000 0.000 0.228 168 S C 1.402 175.947 174.600 -0.092 0.000 1.005 168 S CA 0.357 58.501 58.200 -0.094 0.000 0.942 168 S CB 0.050 63.213 63.200 -0.061 0.000 0.776 168 S HN 0.388 nan 8.310 nan 0.000 0.514 169 K N 1.757 122.104 120.400 -0.088 0.000 2.121 169 K HA 0.061 4.381 4.320 0.000 0.000 0.203 169 K C 1.063 177.606 176.600 -0.096 0.000 1.041 169 K CA 1.547 57.788 56.287 -0.077 0.000 0.969 169 K CB -0.364 32.102 32.500 -0.057 0.000 0.799 169 K HN 0.632 nan 8.250 nan 0.000 0.456 170 D N -1.132 119.201 120.400 -0.111 0.000 2.433 170 D HA 0.081 4.721 4.640 0.000 0.000 0.211 170 D C -0.146 176.045 176.300 -0.181 0.000 1.114 170 D CA -0.044 53.882 54.000 -0.123 0.000 0.837 170 D CB 0.497 41.244 40.800 -0.088 0.000 0.984 170 D HN -0.109 nan 8.370 nan 0.000 0.505 171 S N -0.761 114.805 115.700 -0.224 0.000 3.476 171 S HA -0.191 4.279 4.470 0.000 0.000 0.309 171 S C 0.611 175.000 174.600 -0.351 0.000 1.222 171 S CA 1.064 59.077 58.200 -0.311 0.000 0.922 171 S CB -2.675 60.317 63.200 -0.347 0.000 1.023 171 S HN 0.832 nan 8.310 nan 0.000 0.591 172 T N -1.152 113.226 114.554 -0.294 0.000 2.862 172 T HA 0.720 5.070 4.350 0.000 0.000 0.276 172 T C -0.094 174.274 174.700 -0.553 0.000 0.974 172 T CA -0.576 61.360 62.100 -0.273 0.000 0.966 172 T CB 0.812 69.597 68.868 -0.138 0.000 1.072 172 T HN 0.193 nan 8.240 nan 0.000 0.538 173 Y N -0.819 119.230 120.300 -0.418 0.000 2.567 173 Y HA 0.667 5.217 4.550 -0.000 0.000 0.333 173 Y C 0.606 176.028 175.900 -0.797 0.000 1.106 173 Y CA -0.965 56.793 58.100 -0.571 0.000 1.157 173 Y CB 2.235 40.291 38.460 -0.674 0.000 1.277 173 Y HN 0.728 nan 8.280 nan 0.000 0.490 174 S N 1.289 116.865 115.700 -0.206 0.000 2.570 174 S HA 0.719 5.189 4.470 0.000 0.000 0.286 174 S C -1.760 172.989 174.600 0.248 0.000 1.099 174 S CA -0.783 57.444 58.200 0.045 0.000 0.913 174 S CB 1.895 65.145 63.200 0.084 0.000 1.085 174 S HN 0.563 nan 8.310 nan 0.000 0.480 175 L N 2.317 123.787 121.223 0.412 0.000 2.431 175 L HA 0.740 5.080 4.340 0.000 0.000 0.266 175 L C -0.786 176.231 176.870 0.246 0.000 0.978 175 L CA -0.259 54.774 54.840 0.323 0.000 0.822 175 L CB 1.968 44.247 42.059 0.367 0.000 1.310 175 L HN 0.790 nan 8.230 nan 0.000 0.409 176 S N 2.205 118.025 115.700 0.199 0.000 2.501 176 S HA 0.717 5.187 4.470 0.000 0.000 0.301 176 S C -0.690 174.032 174.600 0.203 0.000 1.096 176 S CA -0.580 57.742 58.200 0.202 0.000 1.063 176 S CB 1.847 65.149 63.200 0.170 0.000 1.042 176 S HN 0.612 nan 8.310 nan 0.000 0.494 177 S N 1.644 117.500 115.700 0.260 0.000 2.502 177 S HA 0.675 5.145 4.470 0.000 0.000 0.304 177 S C -0.972 173.907 174.600 0.464 0.000 1.097 177 S CA -0.458 57.950 58.200 0.346 0.000 1.045 177 S CB 1.125 64.546 63.200 0.368 0.000 1.019 177 S HN 0.823 nan 8.310 nan 0.000 0.481 178 T N 5.066 119.809 114.554 0.315 0.000 2.786 178 T HA 0.429 4.779 4.350 0.000 0.000 0.283 178 T C -0.887 173.801 174.700 -0.019 0.000 0.992 178 T CA -0.380 61.823 62.100 0.171 0.000 0.954 178 T CB 0.963 69.887 68.868 0.094 0.000 0.934 178 T HN 0.520 nan 8.240 nan 0.000 0.440 179 L N 4.294 125.326 121.223 -0.319 0.000 2.264 179 L HA 0.566 4.907 4.340 0.000 0.000 0.289 179 L C -0.250 176.451 176.870 -0.280 0.000 1.044 179 L CA 0.228 54.735 54.840 -0.556 0.000 0.807 179 L CB 0.917 42.199 42.059 -1.295 0.000 1.192 179 L HN 0.571 nan 8.230 nan 0.000 0.425 180 T N 6.215 120.669 114.554 -0.166 0.000 2.770 180 T HA 0.697 5.047 4.350 0.000 0.000 0.283 180 T C -0.671 173.998 174.700 -0.052 0.000 0.988 180 T CA -0.335 61.708 62.100 -0.096 0.000 0.957 180 T CB 1.028 69.860 68.868 -0.061 0.000 0.930 180 T HN 0.271 nan 8.240 nan 0.000 0.443 181 L N 2.343 123.551 121.223 -0.025 0.000 2.333 181 L HA 0.634 4.974 4.340 0.000 0.000 0.263 181 L C 0.638 177.529 176.870 0.034 0.000 1.014 181 L CA -0.765 54.102 54.840 0.044 0.000 0.820 181 L CB 1.999 44.151 42.059 0.153 0.000 1.352 181 L HN 0.762 nan 8.230 nan 0.000 0.421 182 S N -0.084 115.650 115.700 0.058 0.000 2.593 182 S HA 0.174 4.644 4.470 0.000 0.000 0.269 182 S C 1.034 175.688 174.600 0.090 0.000 1.334 182 S CA -0.238 57.992 58.200 0.050 0.000 1.015 182 S CB 0.663 63.891 63.200 0.047 0.000 0.912 182 S HN 0.682 nan 8.310 nan 0.000 0.541 183 K N 1.328 121.767 120.400 0.064 0.000 2.032 183 K HA -0.183 4.137 4.320 0.000 0.000 0.209 183 K C 2.306 178.991 176.600 0.140 0.000 1.048 183 K CA 1.459 57.808 56.287 0.103 0.000 0.927 183 K CB -0.970 31.562 32.500 0.053 0.000 0.712 183 K HN 0.798 nan 8.250 nan 0.000 0.441 184 A N 1.844 124.715 122.820 0.085 0.000 1.884 184 A HA -0.254 4.066 4.320 0.000 0.000 0.219 184 A C 1.785 179.409 177.584 0.066 0.000 1.197 184 A CA 2.310 54.384 52.037 0.061 0.000 0.637 184 A CB -0.775 18.247 19.000 0.038 0.000 0.827 184 A HN 0.448 nan 8.150 nan 0.000 0.450 185 D N -2.133 118.328 120.400 0.102 0.000 2.144 185 D HA -0.123 4.517 4.640 0.000 0.000 0.200 185 D C 1.712 178.148 176.300 0.226 0.000 0.978 185 D CA 1.473 55.552 54.000 0.132 0.000 0.833 185 D CB -0.447 40.454 40.800 0.169 0.000 0.961 185 D HN 0.667 nan 8.370 nan 0.000 0.470 186 Y N 1.789 122.178 120.300 0.148 0.000 2.224 186 Y HA -0.158 4.392 4.550 -0.000 0.000 0.289 186 Y C 1.707 177.725 175.900 0.196 0.000 1.146 186 Y CA 1.518 59.742 58.100 0.206 0.000 1.182 186 Y CB 0.142 38.631 38.460 0.049 0.000 0.983 186 Y HN -0.065 nan 8.280 nan 0.000 0.524 187 E N -0.285 119.944 120.200 0.048 0.000 2.489 187 E HA -0.058 4.292 4.350 0.000 0.000 0.193 187 E C 1.532 178.067 176.600 -0.108 0.000 1.057 187 E CA 0.093 56.462 56.400 -0.051 0.000 0.866 187 E CB 0.132 29.858 29.700 0.043 0.000 0.916 187 E HN 0.505 nan 8.360 nan 0.000 0.500 188 K N -0.216 120.063 120.400 -0.202 0.000 2.365 188 K HA 0.041 4.361 4.320 0.000 0.000 0.197 188 K C 0.221 176.521 176.600 -0.501 0.000 1.042 188 K CA 0.570 56.620 56.287 -0.394 0.000 0.987 188 K CB 0.257 32.415 32.500 -0.570 0.000 0.779 188 K HN 0.189 nan 8.250 nan 0.000 0.484 189 H N -1.327 117.720 119.070 -0.039 0.000 2.797 189 H HA 0.237 4.793 4.556 0.000 0.000 0.362 189 H C 0.640 175.936 175.328 -0.054 0.000 1.183 189 H CA -0.804 55.188 56.048 -0.094 0.000 1.197 189 H CB 2.201 31.830 29.762 -0.223 0.000 1.835 189 H HN -0.224 nan 8.280 nan 0.000 0.567 190 K N 0.301 120.720 120.400 0.032 0.000 2.313 190 K HA 0.246 4.566 4.320 0.000 0.000 0.215 190 K C -0.488 176.127 176.600 0.025 0.000 1.109 190 K CA 0.254 56.565 56.287 0.041 0.000 0.895 190 K CB 0.665 33.172 32.500 0.013 0.000 1.234 190 K HN 0.287 nan 8.250 nan 0.000 0.463 191 V N 3.044 122.879 119.914 -0.133 0.000 2.385 191 V HA 0.228 4.348 4.120 0.000 0.000 0.269 191 V C -1.096 174.746 176.094 -0.420 0.000 1.043 191 V CA -0.474 61.718 62.300 -0.179 0.000 0.906 191 V CB 0.400 32.145 31.823 -0.131 0.000 0.995 191 V HN 0.170 nan 8.190 nan 0.000 0.467 192 Y N 3.206 123.230 120.300 -0.460 0.000 2.342 192 Y HA 0.708 5.258 4.550 -0.000 0.000 0.338 192 Y C 0.393 176.128 175.900 -0.276 0.000 0.965 192 Y CA -0.404 57.440 58.100 -0.427 0.000 1.159 192 Y CB 1.814 39.827 38.460 -0.744 0.000 1.157 192 Y HN 0.721 nan 8.280 nan 0.000 0.486 193 A N 2.384 125.244 122.820 0.067 0.000 2.393 193 A HA 0.728 5.048 4.320 0.000 0.000 0.306 193 A C -0.896 176.670 177.584 -0.030 0.000 1.050 193 A CA -0.781 51.266 52.037 0.018 0.000 0.724 193 A CB 0.371 19.340 19.000 -0.052 0.000 1.248 193 A HN 0.915 nan 8.150 nan 0.000 0.424 194 c N 1.056 119.493 118.600 -0.272 0.000 2.351 194 c HA 0.829 5.399 4.570 0.000 0.000 0.326 194 c C -0.200 173.682 174.090 -0.346 0.000 1.272 194 c CA -0.677 55.290 56.329 -0.604 0.000 1.650 194 c CB 0.259 42.111 42.510 -1.096 0.000 2.257 194 c HN 0.952 nan 8.230 nan 0.000 0.505 195 E N 2.354 122.371 120.200 -0.305 0.000 2.133 195 E HA 0.641 4.991 4.350 0.000 0.000 0.274 195 E C -1.261 175.216 176.600 -0.204 0.000 0.930 195 E CA -0.424 55.855 56.400 -0.202 0.000 0.770 195 E CB 1.522 31.137 29.700 -0.141 0.000 1.104 195 E HN 0.732 nan 8.360 nan 0.000 0.403 196 V N 4.081 123.888 119.914 -0.177 0.000 2.495 196 V HA 0.435 4.555 4.120 0.000 0.000 0.298 196 V C -0.071 175.947 176.094 -0.128 0.000 1.031 196 V CA -0.594 61.602 62.300 -0.173 0.000 0.871 196 V CB 1.817 33.522 31.823 -0.196 0.000 0.988 196 V HN 0.874 nan 8.190 nan 0.000 0.432 197 T N 1.012 115.499 114.554 -0.113 0.000 2.908 197 T HA 0.773 5.123 4.350 0.000 0.000 0.290 197 T C -0.894 173.784 174.700 -0.037 0.000 1.034 197 T CA -0.669 61.387 62.100 -0.074 0.000 1.010 197 T CB 2.173 70.997 68.868 -0.073 0.000 1.068 197 T HN 0.863 nan 8.240 nan 0.000 0.481 198 H N 0.239 119.228 119.070 -0.136 0.000 3.043 198 H HA 0.162 4.718 4.556 -0.000 0.000 0.317 198 H C 0.386 175.669 175.328 -0.075 0.000 1.321 198 H CA -0.371 55.596 56.048 -0.135 0.000 1.243 198 H CB 2.097 31.747 29.762 -0.186 0.000 1.924 198 H HN 0.833 nan 8.280 nan 0.000 0.527 199 Q N 2.139 121.520 119.800 -0.699 0.000 2.173 199 Q HA -0.112 4.228 4.340 0.000 0.000 0.208 199 Q C 1.438 177.383 176.000 -0.092 0.000 0.989 199 Q CA 2.259 57.838 55.803 -0.373 0.000 0.872 199 Q CB -0.284 28.187 28.738 -0.445 0.000 0.909 199 Q HN 0.753 nan 8.270 nan 0.000 0.420 200 G N -0.193 108.694 108.800 0.145 0.000 2.920 200 G HA2 0.116 4.076 3.960 0.000 0.000 0.208 200 G HA3 0.116 4.076 3.960 0.000 0.000 0.208 200 G C 0.240 175.219 174.900 0.130 0.000 1.159 200 G CA -0.223 45.002 45.100 0.208 0.000 0.784 200 G HN 0.160 nan 8.290 nan 0.000 0.535 201 L N 1.545 122.831 121.223 0.105 0.000 2.272 201 L HA 0.235 4.575 4.340 0.000 0.000 0.289 201 L C 1.669 178.542 176.870 0.006 0.000 1.032 201 L CA -0.494 54.368 54.840 0.037 0.000 0.810 201 L CB 1.956 44.026 42.059 0.018 0.000 1.205 201 L HN 0.173 nan 8.230 nan 0.000 0.422 202 S N 0.550 116.250 115.700 -0.001 0.000 2.489 202 S HA 0.022 4.492 4.470 0.000 0.000 0.228 202 S C 0.657 175.247 174.600 -0.018 0.000 0.995 202 S CA 0.383 58.578 58.200 -0.009 0.000 0.934 202 S CB 0.016 63.212 63.200 -0.006 0.000 0.771 202 S HN 0.733 nan 8.310 nan 0.000 0.522 203 S N -0.131 115.556 115.700 -0.023 0.000 2.656 203 S HA 0.695 5.165 4.470 0.000 0.000 0.273 203 S C -3.523 171.052 174.600 -0.041 0.000 1.168 203 S CA -1.510 56.672 58.200 -0.031 0.000 0.817 203 S CB 0.499 63.681 63.200 -0.029 0.000 1.146 203 S HN 0.077 nan 8.310 nan 0.000 0.475 204 P HA 0.349 nan 4.420 nan 0.000 0.271 204 P C -1.044 176.213 177.300 -0.072 0.000 1.216 204 P CA -0.402 62.660 63.100 -0.064 0.000 0.771 204 P CB 0.467 32.127 31.700 -0.067 0.000 0.864 205 V N 4.235 124.095 119.914 -0.089 0.000 2.406 205 V HA 0.207 4.327 4.120 0.000 0.000 0.272 205 V C 0.365 176.388 176.094 -0.118 0.000 1.043 205 V CA 0.173 62.412 62.300 -0.102 0.000 0.915 205 V CB 0.974 32.727 31.823 -0.118 0.000 0.988 205 V HN 0.547 nan 8.190 nan 0.000 0.466 206 T N 5.704 120.197 114.554 -0.102 0.000 2.758 206 T HA 0.498 4.848 4.350 0.000 0.000 0.285 206 T C -0.295 174.350 174.700 -0.093 0.000 0.981 206 T CA -0.676 61.361 62.100 -0.105 0.000 0.965 206 T CB 1.215 70.033 68.868 -0.083 0.000 0.927 206 T HN 0.416 nan 8.240 nan 0.000 0.448 207 K N 2.373 122.712 120.400 -0.102 0.000 2.292 207 K HA 0.724 5.044 4.320 0.000 0.000 0.257 207 K C -0.492 176.102 176.600 -0.011 0.000 0.940 207 K CA -0.496 55.754 56.287 -0.061 0.000 0.811 207 K CB 1.418 33.866 32.500 -0.087 0.000 1.120 207 K HN 0.751 nan 8.250 nan 0.000 0.428 208 S N 1.692 117.419 115.700 0.045 0.000 2.596 208 S HA 0.838 5.308 4.470 0.000 0.000 0.270 208 S C -1.228 173.483 174.600 0.185 0.000 1.155 208 S CA -0.975 57.261 58.200 0.059 0.000 0.827 208 S CB 0.806 63.996 63.200 -0.018 0.000 1.130 208 S HN 0.431 nan 8.310 nan 0.000 0.467 209 F N -0.681 119.356 119.950 0.144 0.000 2.626 209 F HA 0.730 5.257 4.527 -0.000 0.000 0.311 209 F C -1.151 174.749 175.800 0.167 0.000 1.088 209 F CA -1.106 56.974 58.000 0.134 0.000 0.949 209 F CB 0.973 40.055 39.000 0.135 0.000 1.322 209 F HN 0.516 nan 8.300 nan 0.000 0.461 210 N N 1.682 120.596 118.700 0.357 0.000 2.438 210 N HA 0.253 4.993 4.740 0.000 0.000 0.282 210 N C -0.796 174.965 175.510 0.418 0.000 1.037 210 N CA -0.675 52.535 53.050 0.266 0.000 0.942 210 N CB 1.958 40.537 38.487 0.154 0.000 1.136 210 N HN 0.611 nan 8.380 nan 0.000 0.481 211 R N 0.873 121.585 120.500 0.354 0.000 2.458 211 R HA 0.110 4.450 4.340 0.000 0.000 0.303 211 R C 0.417 176.832 176.300 0.192 0.000 1.013 211 R CA 0.613 56.900 56.100 0.311 0.000 1.026 211 R CB -0.283 30.079 30.300 0.102 0.000 0.948 211 R HN 0.880 nan 8.270 nan 0.000 0.417 212 G N 3.201 112.106 108.800 0.176 0.000 2.401 212 G HA2 -0.255 3.705 3.960 0.000 0.000 0.283 212 G HA3 -0.255 3.705 3.960 0.000 0.000 0.283 212 G C -0.291 174.665 174.900 0.094 0.000 1.117 212 G CA 0.443 45.608 45.100 0.109 0.000 1.051 212 G HN 0.684 nan 8.290 nan 0.000 0.510 213 E N -1.622 118.635 120.200 0.095 0.000 2.415 213 E HA 0.720 5.070 4.350 0.000 0.000 0.271 213 E C -0.221 176.417 176.600 0.062 0.000 1.094 213 E CA -0.384 56.066 56.400 0.084 0.000 0.881 213 E CB 1.474 31.242 29.700 0.114 0.000 1.581 213 E HN 0.549 nan 8.360 nan 0.000 0.460 214 C N 0.000 119.335 119.300 0.058 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.758 27.740 0.030 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568