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 1bey_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVRPSQTLSL TcTVSGFTFT DFYMNWVRQP PGRGLEWIGF DATA SEQUENCE IRDKAKGYTT EYNPSVKGRV TMLVDTSKNQ FSLRLSSVTA ADTAVYYcAR DATA SEQUENCE EGHTAAPFDY WGQGSLVTVS SASTKGPSVF PLAPXXXXXX XXXAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.079 176.000 0.132 0.000 1.003 1 Q CA 0.000 55.876 55.803 0.122 0.000 1.022 1 Q CB 0.000 28.853 28.738 0.192 0.000 1.108 2 V N 2.282 122.330 119.914 0.224 0.000 2.769 2 V HA 0.726 4.846 4.120 -0.000 0.000 0.312 2 V C -0.726 175.503 176.094 0.225 0.000 1.058 2 V CA -0.735 61.705 62.300 0.234 0.000 0.952 2 V CB 1.716 33.727 31.823 0.314 0.000 1.019 2 V HN 0.318 nan 8.190 nan 0.000 0.445 3 Q N 2.588 122.480 119.800 0.154 0.000 2.356 3 Q HA 0.666 5.006 4.340 -0.000 0.000 0.270 3 Q C -1.781 174.288 176.000 0.114 0.000 1.058 3 Q CA -0.604 55.269 55.803 0.115 0.000 0.802 3 Q CB 2.737 31.506 28.738 0.052 0.000 1.303 3 Q HN 0.595 nan 8.270 nan 0.000 0.444 4 L N 2.564 123.870 121.223 0.138 0.000 2.492 4 L HA 0.284 4.624 4.340 -0.000 0.000 0.258 4 L C -0.403 176.538 176.870 0.119 0.000 1.028 4 L CA -0.353 54.571 54.840 0.139 0.000 0.900 4 L CB 1.536 43.711 42.059 0.193 0.000 1.191 4 L HN 0.472 nan 8.230 nan 0.000 0.459 5 Q N 0.291 120.148 119.800 0.095 0.000 2.282 5 Q HA 0.729 5.069 4.340 -0.000 0.000 0.260 5 Q C -0.570 175.494 176.000 0.107 0.000 0.964 5 Q CA -0.843 55.017 55.803 0.094 0.000 0.880 5 Q CB 2.482 31.260 28.738 0.068 0.000 1.286 5 Q HN 0.334 nan 8.270 nan 0.000 0.445 6 E N 1.148 121.426 120.200 0.130 0.000 3.655 6 E HA 0.601 4.951 4.350 -0.000 0.000 0.280 6 E C -0.736 175.940 176.600 0.126 0.000 1.425 6 E CA -0.115 56.383 56.400 0.163 0.000 1.341 6 E CB 1.080 30.913 29.700 0.222 0.000 1.349 6 E HN 0.666 nan 8.360 nan 0.000 0.775 7 S N -2.103 113.676 115.700 0.132 0.000 2.707 7 S HA 0.570 5.040 4.470 -0.000 0.000 0.270 7 S C -1.214 173.423 174.600 0.062 0.000 1.031 7 S CA -0.083 58.163 58.200 0.076 0.000 0.866 7 S CB 0.460 63.699 63.200 0.065 0.000 1.114 7 S HN 1.061 nan 8.310 nan 0.000 0.465 8 G N 1.549 110.362 108.800 0.022 0.000 2.340 8 G HA2 0.320 4.280 3.960 -0.000 0.000 0.527 8 G HA3 0.320 4.280 3.960 -0.000 0.000 0.527 8 G C -3.500 171.389 174.900 -0.019 0.000 1.381 8 G CA -0.554 44.545 45.100 -0.002 0.000 1.001 8 G HN 0.751 nan 8.290 nan 0.000 0.626 9 P HA 0.346 nan 4.420 nan 0.000 0.268 9 P C 1.090 178.368 177.300 -0.036 0.000 1.204 9 P CA 0.740 63.822 63.100 -0.031 0.000 0.768 9 P CB 1.053 32.736 31.700 -0.029 0.000 0.842 10 G N 2.542 111.310 108.800 -0.053 0.000 2.492 10 G HA2 0.057 4.017 3.960 -0.000 0.000 0.214 10 G HA3 0.057 4.017 3.960 -0.000 0.000 0.214 10 G C 0.073 174.930 174.900 -0.071 0.000 1.147 10 G CA 0.162 45.214 45.100 -0.080 0.000 0.809 10 G HN 0.469 nan 8.290 nan 0.000 0.533 11 L N 1.187 122.387 121.223 -0.039 0.000 2.362 11 L HA 0.702 5.041 4.340 -0.000 0.000 0.271 11 L C -1.353 175.526 176.870 0.014 0.000 1.002 11 L CA -1.061 53.775 54.840 -0.006 0.000 0.818 11 L CB 2.413 44.495 42.059 0.039 0.000 1.298 11 L HN -0.029 nan 8.230 nan 0.000 0.420 12 V N 1.679 121.607 119.914 0.023 0.000 2.623 12 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 12 V C -0.265 175.844 176.094 0.026 0.000 1.054 12 V CA -0.961 61.349 62.300 0.017 0.000 0.882 12 V CB 1.451 33.273 31.823 -0.002 0.000 1.002 12 V HN 0.782 nan 8.190 nan 0.000 0.424 13 R N 3.105 123.619 120.500 0.023 0.000 2.522 13 R HA 0.236 4.576 4.340 -0.000 0.000 0.284 13 R C -2.378 173.929 176.300 0.012 0.000 1.032 13 R CA -1.118 54.996 56.100 0.023 0.000 1.049 13 R CB 0.324 30.634 30.300 0.017 0.000 0.956 13 R HN 0.473 nan 8.270 nan 0.000 0.422 14 P HA -0.157 nan 4.420 nan 0.000 0.271 14 P C 0.574 177.873 177.300 -0.002 0.000 1.233 14 P CA 0.453 63.557 63.100 0.006 0.000 0.795 14 P CB 0.564 32.269 31.700 0.008 0.000 0.936 15 S N -2.067 113.628 115.700 -0.008 0.000 1.906 15 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 15 S C 0.866 175.455 174.600 -0.018 0.000 1.003 15 S CA 1.465 59.657 58.200 -0.012 0.000 1.559 15 S CB -1.540 61.656 63.200 -0.008 0.000 2.023 15 S HN 0.554 nan 8.310 nan 0.000 0.555 16 Q N 1.113 120.904 119.800 -0.016 0.000 2.527 16 Q HA 0.428 4.768 4.340 -0.000 0.000 0.189 16 Q C 0.197 176.175 176.000 -0.035 0.000 1.116 16 Q CA 0.767 56.557 55.803 -0.022 0.000 1.169 16 Q CB -0.084 28.644 28.738 -0.016 0.000 1.211 16 Q HN 0.606 nan 8.270 nan 0.000 0.649 17 T N 0.655 115.182 114.554 -0.046 0.000 2.824 17 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 17 T C -0.029 174.619 174.700 -0.086 0.000 0.993 17 T CA -0.651 61.407 62.100 -0.070 0.000 0.967 17 T CB 0.928 69.749 68.868 -0.078 0.000 0.960 17 T HN 0.288 nan 8.240 nan 0.000 0.441 18 L N 2.918 124.073 121.223 -0.113 0.000 2.416 18 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 18 L C 0.221 176.970 176.870 -0.202 0.000 1.161 18 L CA 0.087 54.841 54.840 -0.143 0.000 0.845 18 L CB 0.971 42.930 42.059 -0.167 0.000 1.119 18 L HN 0.683 nan 8.230 nan 0.000 0.464 19 S N 5.054 120.646 115.700 -0.181 0.000 2.736 19 S HA 0.697 5.167 4.470 -0.000 0.000 0.285 19 S C -1.150 173.347 174.600 -0.172 0.000 1.163 19 S CA -0.645 57.443 58.200 -0.186 0.000 1.025 19 S CB 0.977 64.108 63.200 -0.115 0.000 1.030 19 S HN 0.412 nan 8.310 nan 0.000 0.486 20 L N 3.073 124.156 121.223 -0.233 0.000 2.393 20 L HA 0.704 5.043 4.340 -0.000 0.000 0.260 20 L C -0.185 176.703 176.870 0.030 0.000 1.002 20 L CA -0.312 54.458 54.840 -0.116 0.000 0.818 20 L CB 2.504 44.448 42.059 -0.191 0.000 1.369 20 L HN 0.631 nan 8.230 nan 0.000 0.412 21 T N 0.212 114.862 114.554 0.160 0.000 2.848 21 T HA 0.268 4.618 4.350 -0.000 0.000 0.285 21 T C -1.184 173.656 174.700 0.233 0.000 0.995 21 T CA -0.326 61.891 62.100 0.194 0.000 0.970 21 T CB 1.367 70.299 68.868 0.108 0.000 0.976 21 T HN 0.627 nan 8.240 nan 0.000 0.441 22 c N 4.542 123.268 118.600 0.210 0.000 2.225 22 c HA 0.540 5.110 4.570 -0.000 0.000 0.328 22 c C 0.768 174.975 174.090 0.195 0.000 1.187 22 c CA -0.206 56.205 56.329 0.138 0.000 1.665 22 c CB -1.542 41.029 42.510 0.102 0.000 2.253 22 c HN 0.887 nan 8.230 nan 0.000 0.497 23 T N 5.597 120.231 114.554 0.133 0.000 2.749 23 T HA 0.394 4.744 4.350 -0.000 0.000 0.295 23 T C 0.089 174.821 174.700 0.053 0.000 0.936 23 T CA 0.032 62.191 62.100 0.097 0.000 1.060 23 T CB 0.660 69.565 68.868 0.061 0.000 0.904 23 T HN 0.583 nan 8.240 nan 0.000 0.500 24 V N 3.543 123.454 119.914 -0.006 0.000 2.850 24 V HA 0.848 4.968 4.120 -0.000 0.000 0.315 24 V C -0.136 175.782 176.094 -0.293 0.000 1.064 24 V CA -0.642 61.537 62.300 -0.201 0.000 0.979 24 V CB 2.082 33.634 31.823 -0.452 0.000 1.039 24 V HN 1.041 nan 8.190 nan 0.000 0.452 25 S N 0.919 116.402 115.700 -0.361 0.000 2.511 25 S HA 0.614 5.083 4.470 -0.000 0.000 0.283 25 S C -0.130 174.345 174.600 -0.207 0.000 1.078 25 S CA 0.181 58.221 58.200 -0.266 0.000 0.994 25 S CB 0.970 64.096 63.200 -0.124 0.000 1.171 25 S HN 2.056 nan 8.310 nan 0.000 0.444 26 G N 1.652 110.323 108.800 -0.215 0.000 2.370 26 G HA2 0.203 4.163 3.960 -0.000 0.000 0.174 26 G HA3 0.203 4.163 3.960 -0.000 0.000 0.174 26 G C -0.325 174.608 174.900 0.055 0.000 1.002 26 G CA 0.364 45.437 45.100 -0.045 0.000 0.730 26 G HN 2.006 nan 8.290 nan 0.000 0.497 27 F N -0.516 119.360 119.950 -0.123 0.000 3.397 27 F HA 0.817 5.344 4.527 -0.000 0.000 0.327 27 F C -0.591 175.117 175.800 -0.154 0.000 1.143 27 F CA -0.468 57.473 58.000 -0.099 0.000 0.864 27 F CB 0.753 39.670 39.000 -0.139 0.000 1.530 27 F HN 0.473 nan 8.300 nan 0.000 0.498 28 T N -1.426 113.319 114.554 0.320 0.000 2.903 28 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 28 T C -0.320 174.530 174.700 0.251 0.000 1.093 28 T CA -0.484 61.614 62.100 -0.003 0.000 1.002 28 T CB 1.596 70.475 68.868 0.018 0.000 1.127 28 T HN 0.488 nan 8.240 nan 0.000 0.488 29 F N 0.412 120.531 119.950 0.281 0.000 2.293 29 F HA 0.058 4.585 4.527 -0.000 0.000 0.300 29 F C 2.897 178.844 175.800 0.244 0.000 1.086 29 F CA 0.935 59.118 58.000 0.304 0.000 1.375 29 F CB -1.157 38.025 39.000 0.303 0.000 1.045 29 F HN 0.727 nan 8.300 nan 0.000 0.516 30 T N -0.726 114.025 114.554 0.328 0.000 3.118 30 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 30 T C 0.111 174.821 174.700 0.017 0.000 1.166 30 T CA 1.711 63.907 62.100 0.160 0.000 1.073 30 T CB -0.658 68.282 68.868 0.120 0.000 0.884 30 T HN 0.336 nan 8.240 nan 0.000 0.550 31 D N -0.951 119.448 120.400 -0.003 0.000 2.783 31 D HA 0.290 4.930 4.640 -0.000 0.000 0.306 31 D C -1.126 174.836 176.300 -0.563 0.000 1.633 31 D CA -0.349 53.497 54.000 -0.256 0.000 0.796 31 D CB 0.500 41.136 40.800 -0.273 0.000 1.230 31 D HN 0.228 nan 8.370 nan 0.000 0.441 32 F N 0.808 120.715 119.950 -0.071 0.000 2.639 32 F HA 0.277 4.804 4.527 -0.000 0.000 0.326 32 F C -1.170 174.585 175.800 -0.076 0.000 1.150 32 F CA -1.184 56.704 58.000 -0.186 0.000 1.057 32 F CB 0.968 39.819 39.000 -0.248 0.000 1.300 32 F HN -0.209 nan 8.300 nan 0.000 0.486 33 Y N 4.023 124.354 120.300 0.051 0.000 2.402 33 Y HA 0.398 4.948 4.550 -0.000 0.000 0.333 33 Y C 0.316 176.142 175.900 -0.123 0.000 1.076 33 Y CA -0.924 57.096 58.100 -0.135 0.000 1.299 33 Y CB 0.521 38.776 38.460 -0.343 0.000 1.197 33 Y HN 0.232 nan 8.280 nan 0.000 0.517 34 M N 4.899 124.453 119.600 -0.077 0.000 2.061 34 M HA 0.248 4.728 4.480 -0.000 0.000 0.346 34 M C -0.682 175.583 176.300 -0.058 0.000 1.112 34 M CA -0.861 54.164 55.300 -0.458 0.000 1.021 34 M CB 0.520 32.141 32.600 -1.630 0.000 1.530 34 M HN 0.677 nan 8.290 nan 0.000 0.437 35 N N 1.484 120.335 118.700 0.252 0.000 2.457 35 N HA 0.683 5.423 4.740 -0.000 0.000 0.290 35 N C -1.418 174.358 175.510 0.444 0.000 1.232 35 N CA -0.618 52.778 53.050 0.576 0.000 0.852 35 N CB 0.962 39.939 38.487 0.817 0.000 1.313 35 N HN 0.433 nan 8.380 nan 0.000 0.522 36 W N -0.788 120.661 121.300 0.248 0.000 2.703 36 W HA 0.784 5.444 4.660 -0.000 0.000 0.359 36 W C -0.793 175.757 176.519 0.051 0.000 1.168 36 W CA -0.592 56.822 57.345 0.115 0.000 1.177 36 W CB 1.225 30.660 29.460 -0.042 0.000 1.434 36 W HN 0.189 nan 8.180 nan 0.000 0.618 37 V N 0.961 121.158 119.914 0.471 0.000 2.969 37 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 37 V C -0.832 175.554 176.094 0.487 0.000 1.192 37 V CA -1.345 61.199 62.300 0.406 0.000 0.962 37 V CB 2.104 34.180 31.823 0.423 0.000 1.045 37 V HN 0.573 nan 8.190 nan 0.000 0.428 38 R N 2.674 123.374 120.500 0.332 0.000 2.750 38 R HA 0.853 5.193 4.340 -0.000 0.000 0.281 38 R C -0.989 175.326 176.300 0.026 0.000 0.972 38 R CA -0.861 55.308 56.100 0.116 0.000 0.912 38 R CB 2.294 32.644 30.300 0.084 0.000 1.187 38 R HN 0.657 nan 8.270 nan 0.000 0.464 39 Q N 2.661 122.374 119.800 -0.145 0.000 2.444 39 Q HA 0.374 4.714 4.340 -0.000 0.000 0.251 39 Q C -2.700 173.209 176.000 -0.151 0.000 0.939 39 Q CA -2.038 53.716 55.803 -0.082 0.000 0.740 39 Q CB 2.453 31.187 28.738 -0.006 0.000 1.308 39 Q HN 0.487 nan 8.270 nan 0.000 0.461 40 P HA 0.109 nan 4.420 nan 0.000 0.271 40 P C -2.585 174.668 177.300 -0.078 0.000 1.244 40 P CA -0.839 62.191 63.100 -0.116 0.000 0.793 40 P CB -0.027 31.628 31.700 -0.074 0.000 0.984 41 P HA -0.061 nan 4.420 nan 0.000 0.257 41 P C 0.473 177.761 177.300 -0.019 0.000 1.162 41 P CA 1.737 64.814 63.100 -0.038 0.000 0.762 41 P CB -0.426 31.264 31.700 -0.017 0.000 0.753 42 G N 2.912 111.703 108.800 -0.015 0.000 2.369 42 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.286 42 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.286 42 G C 0.186 175.086 174.900 0.000 0.000 0.938 42 G CA 0.169 45.268 45.100 -0.003 0.000 1.271 42 G HN 0.565 nan 8.290 nan 0.000 0.488 43 R N -0.851 119.648 120.500 -0.001 0.000 3.515 43 R HA 0.717 5.057 4.340 -0.000 0.000 0.239 43 R C 0.372 176.684 176.300 0.019 0.000 1.336 43 R CA -0.468 55.636 56.100 0.008 0.000 0.959 43 R CB 0.433 30.735 30.300 0.003 0.000 1.524 43 R HN 0.515 nan 8.270 nan 0.000 0.466 44 G N 0.909 109.728 108.800 0.031 0.000 2.495 44 G HA2 0.535 4.495 3.960 -0.000 0.000 0.318 44 G HA3 0.535 4.495 3.960 -0.000 0.000 0.318 44 G C -0.460 174.486 174.900 0.077 0.000 1.257 44 G CA -0.741 44.389 45.100 0.051 0.000 0.962 44 G HN 0.269 nan 8.290 nan 0.000 0.483 45 L N 0.470 121.758 121.223 0.110 0.000 2.517 45 L HA 0.177 4.517 4.340 -0.000 0.000 0.294 45 L C 0.758 177.734 176.870 0.177 0.000 1.264 45 L CA 0.589 55.533 54.840 0.174 0.000 0.839 45 L CB 0.345 42.538 42.059 0.224 0.000 1.098 45 L HN 0.591 nan 8.230 nan 0.000 0.525 46 E N 1.114 121.440 120.200 0.210 0.000 2.287 46 E HA 0.114 4.463 4.350 -0.000 0.000 0.274 46 E C -1.709 175.067 176.600 0.293 0.000 0.896 46 E CA -0.772 55.762 56.400 0.223 0.000 0.788 46 E CB 0.929 30.720 29.700 0.153 0.000 1.244 46 E HN 0.493 nan 8.360 nan 0.000 0.408 47 W N 7.453 128.843 121.300 0.149 0.000 2.381 47 W HA 0.195 4.855 4.660 -0.000 0.000 0.321 47 W C 0.138 176.750 176.519 0.154 0.000 1.407 47 W CA -0.026 57.424 57.345 0.176 0.000 1.274 47 W CB 0.405 29.993 29.460 0.213 0.000 1.310 47 W HN 0.686 nan 8.180 nan 0.000 0.551 48 I N 5.052 125.434 120.570 -0.313 0.000 2.400 48 I HA 0.161 4.331 4.170 -0.000 0.000 0.248 48 I C 1.554 177.154 176.117 -0.862 0.000 1.109 48 I CA 1.352 62.414 61.300 -0.396 0.000 1.425 48 I CB -0.562 37.268 38.000 -0.283 0.000 1.094 48 I HN 0.639 nan 8.210 nan 0.000 0.425 49 G N 0.054 107.960 108.800 -1.490 0.000 2.356 49 G HA2 0.225 4.185 3.960 -0.000 0.000 0.288 49 G HA3 0.225 4.185 3.960 -0.000 0.000 0.288 49 G C -1.328 173.302 174.900 -0.451 0.000 1.302 49 G CA -0.372 43.733 45.100 -1.659 0.000 0.887 49 G HN 0.043 nan 8.290 nan 0.000 0.521 50 F N -1.580 118.411 119.950 0.069 0.000 2.980 50 F HA 0.931 5.458 4.527 -0.000 0.000 0.335 50 F C -0.822 175.103 175.800 0.208 0.000 1.210 50 F CA -2.539 55.617 58.000 0.260 0.000 0.986 50 F CB 1.116 40.299 39.000 0.305 0.000 1.469 50 F HN 0.811 nan 8.300 nan 0.000 0.519 51 I N 0.875 121.730 120.570 0.476 0.000 2.722 51 I HA 0.525 4.694 4.170 -0.000 0.000 0.295 51 I C -1.232 174.799 176.117 -0.144 0.000 1.161 51 I CA -0.844 60.580 61.300 0.207 0.000 1.032 51 I CB 2.296 40.472 38.000 0.295 0.000 1.244 51 I HN 0.680 nan 8.210 nan 0.000 0.421 52 R N 3.948 124.346 120.500 -0.170 0.000 2.536 52 R HA 0.325 4.664 4.340 -0.000 0.000 0.279 52 R C -0.423 175.897 176.300 0.033 0.000 1.001 52 R CA -0.716 55.324 56.100 -0.100 0.000 1.027 52 R CB 0.865 31.038 30.300 -0.212 0.000 1.096 52 R HN 0.641 nan 8.270 nan 0.000 0.502 53 D N 1.286 121.762 120.400 0.128 0.000 1.944 53 D HA -0.192 4.448 4.640 -0.000 0.000 0.232 53 D C 0.861 176.728 176.300 -0.722 0.000 1.304 53 D CA 0.204 54.091 54.000 -0.188 0.000 0.937 53 D CB 0.415 41.113 40.800 -0.170 0.000 1.543 53 D HN 0.454 nan 8.370 nan 0.000 0.553 54 K N -0.913 119.174 120.400 -0.522 0.000 2.076 54 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 54 K C 2.084 178.520 176.600 -0.274 0.000 1.051 54 K CA 0.814 56.799 56.287 -0.503 0.000 0.949 54 K CB -0.372 32.085 32.500 -0.071 0.000 0.726 54 K HN 0.417 nan 8.250 nan 0.000 0.443 55 A N 1.778 124.491 122.820 -0.179 0.000 1.849 55 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 55 A C 1.969 179.496 177.584 -0.095 0.000 1.202 55 A CA 2.052 54.024 52.037 -0.108 0.000 0.629 55 A CB -0.616 18.326 19.000 -0.097 0.000 0.834 55 A HN 0.255 nan 8.150 nan 0.000 0.447 56 K N -0.410 119.936 120.400 -0.091 0.000 2.574 56 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 56 K C 0.743 177.301 176.600 -0.070 0.000 1.035 56 K CA 0.830 57.087 56.287 -0.049 0.000 0.982 56 K CB -1.045 31.459 32.500 0.006 0.000 0.795 56 K HN 1.092 nan 8.250 nan 0.000 0.491 57 G N -0.422 108.297 108.800 -0.136 0.000 2.787 57 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.685 57 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.685 57 G C -0.952 173.866 174.900 -0.137 0.000 1.437 57 G CA -0.422 44.635 45.100 -0.072 0.000 0.872 57 G HN 0.178 nan 8.290 nan 0.000 0.566 58 Y N 1.696 122.030 120.300 0.056 0.000 2.667 58 Y HA 0.432 4.981 4.550 -0.000 0.000 0.340 58 Y C 1.784 177.714 175.900 0.049 0.000 1.303 58 Y CA 0.133 58.268 58.100 0.058 0.000 1.769 58 Y CB -0.238 38.261 38.460 0.064 0.000 1.804 58 Y HN 0.766 nan 8.280 nan 0.000 0.451 59 T N -1.741 112.872 114.554 0.098 0.000 2.899 59 T HA 0.635 4.985 4.350 -0.000 0.000 0.284 59 T C 0.306 175.054 174.700 0.080 0.000 1.004 59 T CA -0.799 61.342 62.100 0.067 0.000 1.043 59 T CB 1.654 70.537 68.868 0.025 0.000 1.013 59 T HN 0.388 nan 8.240 nan 0.000 0.518 60 T N -0.992 113.587 114.554 0.040 0.000 2.893 60 T HA 0.620 4.970 4.350 -0.000 0.000 0.291 60 T C -0.911 173.666 174.700 -0.205 0.000 1.028 60 T CA -0.945 61.169 62.100 0.022 0.000 0.995 60 T CB 1.987 70.871 68.868 0.027 0.000 1.051 60 T HN 0.848 nan 8.240 nan 0.000 0.470 61 E N 1.973 122.087 120.200 -0.143 0.000 2.580 61 E HA 0.333 4.683 4.350 -0.000 0.000 0.248 61 E C -1.270 175.176 176.600 -0.257 0.000 1.018 61 E CA -0.734 55.508 56.400 -0.264 0.000 0.775 61 E CB 0.629 30.290 29.700 -0.064 0.000 1.378 61 E HN 0.607 nan 8.360 nan 0.000 0.401 62 Y N 1.329 121.556 120.300 -0.121 0.000 2.397 62 Y HA 0.134 4.684 4.550 -0.000 0.000 0.335 62 Y C 1.186 177.011 175.900 -0.127 0.000 1.213 62 Y CA -1.085 56.880 58.100 -0.225 0.000 1.391 62 Y CB 0.176 38.547 38.460 -0.147 0.000 1.293 62 Y HN 0.442 nan 8.280 nan 0.000 0.557 63 N N 3.045 121.730 118.700 -0.026 0.000 2.454 63 N HA -0.003 4.737 4.740 -0.000 0.000 0.254 63 N C -1.910 173.686 175.510 0.143 0.000 1.228 63 N CA -1.243 51.927 53.050 0.201 0.000 0.900 63 N CB 1.074 39.670 38.487 0.182 0.000 1.089 63 N HN 0.278 nan 8.380 nan 0.000 0.449 64 P HA -0.151 nan 4.420 nan 0.000 0.218 64 P C 1.394 178.738 177.300 0.073 0.000 1.146 64 P CA 1.012 64.172 63.100 0.099 0.000 0.813 64 P CB 0.218 31.971 31.700 0.089 0.000 0.778 65 S N -0.483 115.262 115.700 0.073 0.000 2.363 65 S HA -0.152 4.318 4.470 -0.000 0.000 0.218 65 S C 1.875 176.483 174.600 0.014 0.000 1.035 65 S CA 2.231 60.458 58.200 0.046 0.000 1.043 65 S CB -1.190 62.042 63.200 0.054 0.000 0.986 65 S HN 0.042 nan 8.310 nan 0.000 0.423 66 V N 0.181 120.085 119.914 -0.017 0.000 2.649 66 V HA 0.278 4.397 4.120 -0.000 0.000 0.248 66 V C 1.181 177.235 176.094 -0.067 0.000 1.054 66 V CA 0.885 63.143 62.300 -0.070 0.000 1.073 66 V CB -1.331 30.403 31.823 -0.149 0.000 0.699 66 V HN 0.521 nan 8.190 nan 0.000 0.463 67 K N 1.443 121.838 120.400 -0.009 0.000 2.464 67 K HA 0.069 4.389 4.320 -0.000 0.000 0.265 67 K C 1.084 177.712 176.600 0.048 0.000 1.055 67 K CA 1.334 57.680 56.287 0.097 0.000 1.161 67 K CB -0.581 32.019 32.500 0.167 0.000 0.804 67 K HN 0.968 nan 8.250 nan 0.000 0.486 68 G N 3.675 112.500 108.800 0.043 0.000 2.336 68 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.194 68 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.194 68 G C 0.827 175.707 174.900 -0.033 0.000 0.999 68 G CA 0.181 45.291 45.100 0.016 0.000 0.669 68 G HN 0.643 nan 8.290 nan 0.000 0.482 69 R N -0.080 120.364 120.500 -0.094 0.000 2.215 69 R HA 0.388 4.728 4.340 -0.000 0.000 0.190 69 R C 1.530 177.692 176.300 -0.230 0.000 0.968 69 R CA 0.711 56.730 56.100 -0.136 0.000 1.122 69 R CB 0.015 30.237 30.300 -0.131 0.000 1.151 69 R HN 0.568 nan 8.270 nan 0.000 0.582 70 V N 0.368 120.055 119.914 -0.377 0.000 3.432 70 V HA 0.202 4.322 4.120 -0.000 0.000 0.304 70 V C 0.058 175.819 176.094 -0.556 0.000 1.107 70 V CA 0.211 62.155 62.300 -0.592 0.000 1.153 70 V CB 1.010 32.270 31.823 -0.938 0.000 1.072 70 V HN 0.225 nan 8.190 nan 0.000 0.485 71 T N 3.314 117.578 114.554 -0.484 0.000 3.974 71 T HA 0.287 4.637 4.350 -0.000 0.000 0.208 71 T C -0.327 174.310 174.700 -0.104 0.000 0.777 71 T CA -0.515 61.481 62.100 -0.174 0.000 1.503 71 T CB -0.199 68.609 68.868 -0.100 0.000 0.853 71 T HN 0.771 nan 8.240 nan 0.000 0.600 72 M N 2.146 121.727 119.600 -0.033 0.000 2.113 72 M HA 0.747 5.227 4.480 -0.000 0.000 0.288 72 M C 0.224 176.606 176.300 0.136 0.000 1.225 72 M CA -0.209 55.122 55.300 0.053 0.000 1.148 72 M CB 0.171 32.911 32.600 0.234 0.000 1.388 72 M HN 0.523 nan 8.290 nan 0.000 0.469 73 L N -1.582 119.736 121.223 0.157 0.000 3.118 73 L HA 0.764 5.104 4.340 -0.000 0.000 0.262 73 L C -1.603 175.330 176.870 0.105 0.000 0.978 73 L CA -1.413 53.502 54.840 0.124 0.000 1.032 73 L CB 1.413 43.511 42.059 0.065 0.000 1.520 73 L HN 0.698 nan 8.230 nan 0.000 0.400 74 V N -2.259 117.661 119.914 0.009 0.000 2.808 74 V HA 0.656 4.776 4.120 -0.000 0.000 0.308 74 V C -1.482 174.596 176.094 -0.028 0.000 1.099 74 V CA -0.211 62.067 62.300 -0.037 0.000 0.920 74 V CB 1.726 33.387 31.823 -0.270 0.000 1.014 74 V HN 0.858 nan 8.190 nan 0.000 0.425 75 D N 3.371 123.816 120.400 0.075 0.000 2.505 75 D HA 0.301 4.941 4.640 -0.000 0.000 0.242 75 D C 1.586 177.955 176.300 0.115 0.000 1.136 75 D CA 0.436 54.472 54.000 0.060 0.000 0.954 75 D CB 1.234 42.066 40.800 0.054 0.000 1.002 75 D HN 0.914 nan 8.370 nan 0.000 0.512 76 T N -0.707 113.906 114.554 0.099 0.000 2.896 76 T HA -0.265 4.085 4.350 -0.000 0.000 0.270 76 T C 1.750 176.469 174.700 0.031 0.000 1.104 76 T CA 1.534 63.697 62.100 0.106 0.000 1.115 76 T CB -0.315 68.589 68.868 0.060 0.000 0.843 76 T HN 0.273 nan 8.240 nan 0.000 0.523 77 S N 1.110 116.826 115.700 0.026 0.000 2.446 77 S HA 0.143 4.613 4.470 -0.000 0.000 0.225 77 S C 1.689 176.294 174.600 0.009 0.000 1.016 77 S CA -0.104 58.102 58.200 0.009 0.000 0.943 77 S CB -0.151 63.054 63.200 0.009 0.000 0.786 77 S HN 0.586 nan 8.310 nan 0.000 0.508 78 K N 1.056 121.474 120.400 0.030 0.000 2.387 78 K HA 0.284 4.604 4.320 -0.000 0.000 0.203 78 K C -0.358 176.263 176.600 0.036 0.000 1.030 78 K CA -0.274 56.030 56.287 0.028 0.000 1.099 78 K CB 0.082 32.605 32.500 0.038 0.000 0.863 78 K HN 0.211 nan 8.250 nan 0.000 0.529 79 N N 2.845 121.565 118.700 0.033 0.000 2.699 79 N HA -0.219 4.521 4.740 -0.000 0.000 0.256 79 N C -0.414 175.173 175.510 0.128 0.000 0.993 79 N CA 1.080 54.126 53.050 -0.007 0.000 0.759 79 N CB -0.486 37.904 38.487 -0.162 0.000 0.906 79 N HN 0.491 nan 8.380 nan 0.000 0.541 80 Q N -1.061 118.914 119.800 0.291 0.000 3.018 80 Q HA 0.693 5.033 4.340 -0.000 0.000 0.209 80 Q C -0.169 176.123 176.000 0.486 0.000 1.036 80 Q CA -0.646 55.345 55.803 0.313 0.000 0.886 80 Q CB 0.976 29.827 28.738 0.189 0.000 2.058 80 Q HN 0.247 nan 8.270 nan 0.000 0.452 81 F N 0.304 120.327 119.950 0.122 0.000 2.868 81 F HA 0.181 4.708 4.527 -0.000 0.000 0.449 81 F C -1.448 174.499 175.800 0.246 0.000 1.067 81 F CA -0.397 57.615 58.000 0.021 0.000 1.116 81 F CB -0.385 38.558 39.000 -0.094 0.000 2.631 81 F HN 0.304 nan 8.300 nan 0.000 0.458 82 S N 2.346 118.093 115.700 0.079 0.000 2.561 82 S HA 0.350 4.820 4.470 -0.000 0.000 0.294 82 S C -0.431 174.082 174.600 -0.145 0.000 1.294 82 S CA 0.210 58.411 58.200 0.002 0.000 1.055 82 S CB 1.143 64.336 63.200 -0.012 0.000 0.819 82 S HN 0.615 nan 8.310 nan 0.000 0.503 83 L N 2.936 123.944 121.223 -0.358 0.000 2.386 83 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 83 L C -0.793 175.743 176.870 -0.557 0.000 0.993 83 L CA -0.429 53.981 54.840 -0.717 0.000 0.819 83 L CB 1.562 42.622 42.059 -1.665 0.000 1.294 83 L HN 0.659 nan 8.230 nan 0.000 0.414 84 R N 5.552 125.776 120.500 -0.461 0.000 2.502 84 R HA 0.628 4.968 4.340 -0.000 0.000 0.300 84 R C -1.510 174.579 176.300 -0.352 0.000 0.984 84 R CA -0.689 55.205 56.100 -0.344 0.000 0.882 84 R CB 1.885 32.054 30.300 -0.219 0.000 1.180 84 R HN 0.615 nan 8.270 nan 0.000 0.444 85 L N 2.608 123.633 121.223 -0.330 0.000 2.296 85 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 85 L C 0.014 176.777 176.870 -0.177 0.000 1.023 85 L CA -0.530 54.144 54.840 -0.277 0.000 0.812 85 L CB 1.998 43.885 42.059 -0.286 0.000 1.223 85 L HN 0.719 nan 8.230 nan 0.000 0.421 86 S N 0.722 116.335 115.700 -0.145 0.000 2.578 86 S HA 0.495 4.965 4.470 -0.000 0.000 0.283 86 S C 0.321 174.875 174.600 -0.077 0.000 1.195 86 S CA -0.566 57.575 58.200 -0.099 0.000 1.050 86 S CB 1.663 64.815 63.200 -0.081 0.000 1.012 86 S HN 0.643 nan 8.310 nan 0.000 0.511 87 S N -0.595 115.071 115.700 -0.056 0.000 3.787 87 S HA -0.133 4.337 4.470 -0.000 0.000 0.321 87 S C 0.252 174.831 174.600 -0.035 0.000 1.119 87 S CA 0.407 58.584 58.200 -0.040 0.000 0.918 87 S CB -2.664 60.514 63.200 -0.035 0.000 0.913 87 S HN 1.833 nan 8.310 nan 0.000 0.506 88 V N 0.669 120.561 119.914 -0.036 0.000 2.557 88 V HA 0.559 4.679 4.120 -0.000 0.000 0.301 88 V C 0.776 176.864 176.094 -0.009 0.000 1.026 88 V CA 0.544 62.831 62.300 -0.022 0.000 1.137 88 V CB 0.606 32.419 31.823 -0.017 0.000 0.917 88 V HN 0.695 nan 8.190 nan 0.000 0.484 89 T N 1.077 115.629 114.554 -0.004 0.000 2.907 89 T HA 0.753 5.103 4.350 -0.000 0.000 0.290 89 T C 1.069 175.772 174.700 0.004 0.000 1.066 89 T CA -0.324 61.776 62.100 0.001 0.000 1.012 89 T CB 1.784 70.651 68.868 -0.002 0.000 1.184 89 T HN 1.309 nan 8.240 nan 0.000 0.522 90 A N 0.181 123.006 122.820 0.009 0.000 2.204 90 A HA 0.140 4.460 4.320 -0.000 0.000 0.220 90 A C 2.331 179.915 177.584 -0.000 0.000 1.165 90 A CA 2.016 54.060 52.037 0.011 0.000 0.671 90 A CB -1.438 17.573 19.000 0.018 0.000 0.792 90 A HN 1.246 nan 8.150 nan 0.000 0.473 91 A N -0.310 122.508 122.820 -0.003 0.000 1.898 91 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 91 A C 1.020 178.591 177.584 -0.022 0.000 1.183 91 A CA 0.979 53.010 52.037 -0.009 0.000 0.622 91 A CB -0.210 18.788 19.000 -0.003 0.000 0.824 91 A HN 0.390 nan 8.150 nan 0.000 0.444 92 D N 1.640 122.033 120.400 -0.013 0.000 2.885 92 D HA 0.133 4.773 4.640 -0.000 0.000 0.234 92 D C -0.537 175.724 176.300 -0.065 0.000 1.129 92 D CA 0.632 54.628 54.000 -0.006 0.000 0.991 92 D CB -0.275 40.556 40.800 0.051 0.000 1.137 92 D HN 0.136 nan 8.370 nan 0.000 0.459 93 T N 0.205 114.686 114.554 -0.122 0.000 2.841 93 T HA 0.731 5.081 4.350 -0.000 0.000 0.283 93 T C 0.001 174.547 174.700 -0.257 0.000 1.000 93 T CA -0.530 61.471 62.100 -0.165 0.000 0.977 93 T CB 2.289 71.107 68.868 -0.083 0.000 0.979 93 T HN 0.288 nan 8.240 nan 0.000 0.446 94 A N 1.874 124.479 122.820 -0.360 0.000 3.929 94 A HA 0.679 4.999 4.320 -0.000 0.000 0.264 94 A C -1.615 175.717 177.584 -0.420 0.000 0.988 94 A CA -0.301 51.509 52.037 -0.379 0.000 0.553 94 A CB 0.064 18.778 19.000 -0.476 0.000 1.716 94 A HN 1.359 nan 8.150 nan 0.000 0.835 95 V N -1.964 117.674 119.914 -0.460 0.000 2.409 95 V HA 0.798 4.918 4.120 -0.000 0.000 0.291 95 V C -1.294 174.478 176.094 -0.536 0.000 1.020 95 V CA -0.695 61.333 62.300 -0.455 0.000 0.848 95 V CB 0.896 32.414 31.823 -0.508 0.000 0.990 95 V HN 0.829 nan 8.190 nan 0.000 0.430 96 Y N 4.877 125.048 120.300 -0.215 0.000 2.350 96 Y HA 0.665 5.215 4.550 -0.000 0.000 0.340 96 Y C -0.282 175.695 175.900 0.130 0.000 1.006 96 Y CA -0.650 57.424 58.100 -0.044 0.000 1.166 96 Y CB 1.086 39.525 38.460 -0.034 0.000 1.168 96 Y HN 0.675 nan 8.280 nan 0.000 0.502 97 Y N 1.745 122.380 120.300 0.557 0.000 2.387 97 Y HA 0.436 4.986 4.550 -0.000 0.000 0.336 97 Y C 0.095 176.188 175.900 0.322 0.000 1.067 97 Y CA -2.009 56.369 58.100 0.464 0.000 1.114 97 Y CB 1.303 40.126 38.460 0.604 0.000 1.208 97 Y HN 0.648 nan 8.280 nan 0.000 0.458 98 c N 1.483 120.193 118.600 0.183 0.000 2.301 98 c HA 0.948 5.517 4.570 -0.000 0.000 0.313 98 c C 0.262 174.272 174.090 -0.133 0.000 1.121 98 c CA -1.031 55.131 56.329 -0.279 0.000 1.507 98 c CB -1.239 40.782 42.510 -0.815 0.000 1.975 98 c HN 0.941 nan 8.230 nan 0.000 0.425 99 A N 4.085 126.731 122.820 -0.290 0.000 2.302 99 A HA 0.761 5.081 4.320 -0.000 0.000 0.285 99 A C 0.319 177.794 177.584 -0.182 0.000 1.105 99 A CA -0.507 51.230 52.037 -0.500 0.000 0.816 99 A CB 0.527 18.832 19.000 -1.158 0.000 1.067 99 A HN 0.919 nan 8.150 nan 0.000 0.489 100 R N 2.012 122.397 120.500 -0.192 0.000 2.287 100 R HA 0.163 4.503 4.340 -0.000 0.000 0.316 100 R C -0.487 175.639 176.300 -0.290 0.000 1.050 100 R CA -0.178 55.754 56.100 -0.281 0.000 0.983 100 R CB 0.229 30.195 30.300 -0.557 0.000 1.140 100 R HN 0.940 nan 8.270 nan 0.000 0.528 101 E N 2.261 122.397 120.200 -0.105 0.000 2.558 101 E HA -0.006 4.343 4.350 -0.000 0.000 0.255 101 E C 0.083 176.629 176.600 -0.091 0.000 0.968 101 E CA 0.325 56.672 56.400 -0.088 0.000 0.939 101 E CB 0.632 30.355 29.700 0.039 0.000 0.921 101 E HN 0.742 nan 8.360 nan 0.000 0.477 102 G N 3.672 112.408 108.800 -0.106 0.000 3.372 102 G HA2 0.123 4.083 3.960 -0.000 0.000 0.178 102 G HA3 0.123 4.083 3.960 -0.000 0.000 0.178 102 G C -0.784 174.153 174.900 0.061 0.000 1.817 102 G CA -0.301 44.801 45.100 0.004 0.000 0.996 102 G HN 0.748 nan 8.290 nan 0.000 0.559 103 H N -1.133 117.995 119.070 0.096 0.000 2.970 103 H HA 0.403 4.959 4.556 -0.000 0.000 0.315 103 H C 0.536 175.850 175.328 -0.023 0.000 0.992 103 H CA 0.030 56.057 56.048 -0.036 0.000 1.363 103 H CB 1.928 31.646 29.762 -0.074 0.000 1.532 103 H HN 0.651 nan 8.280 nan 0.000 0.514 104 T N 1.859 116.460 114.554 0.078 0.000 12.532 104 T HA -0.436 3.913 4.350 -0.000 0.000 0.419 104 T C 2.073 176.794 174.700 0.035 0.000 1.444 104 T CA 2.157 64.278 62.100 0.035 0.000 2.384 104 T CB -1.280 67.604 68.868 0.028 0.000 2.842 104 T HN 0.778 nan 8.240 nan 0.000 0.787 105 A N 2.765 125.616 122.820 0.052 0.000 2.054 105 A HA 0.317 4.637 4.320 -0.000 0.000 0.223 105 A C 1.643 179.249 177.584 0.036 0.000 1.169 105 A CA 2.532 54.600 52.037 0.053 0.000 0.655 105 A CB -1.460 17.577 19.000 0.062 0.000 0.812 105 A HN 1.923 nan 8.150 nan 0.000 0.462 106 A N 0.305 123.128 122.820 0.004 0.000 2.577 106 A HA 0.381 4.701 4.320 -0.000 0.000 0.233 106 A C -1.648 175.891 177.584 -0.076 0.000 1.076 106 A CA 0.038 52.038 52.037 -0.063 0.000 0.767 106 A CB -0.361 18.605 19.000 -0.057 0.000 1.017 106 A HN 0.433 nan 8.150 nan 0.000 0.511 107 P HA 0.553 nan 4.420 nan 0.000 0.290 107 P C -1.111 175.908 177.300 -0.467 0.000 1.275 107 P CA -0.143 62.628 63.100 -0.548 0.000 0.841 107 P CB 0.502 31.653 31.700 -0.916 0.000 1.042 108 F N 0.754 120.700 119.950 -0.007 0.000 2.243 108 F HA -0.154 4.372 4.527 -0.000 0.000 0.461 108 F C 0.488 176.326 175.800 0.063 0.000 1.214 108 F CA 0.694 58.628 58.000 -0.110 0.000 1.494 108 F CB -2.599 36.361 39.000 -0.066 0.000 2.318 108 F HN 0.418 nan 8.300 nan 0.000 0.749 109 D N -0.870 119.631 120.400 0.169 0.000 2.469 109 D HA 0.172 4.812 4.640 -0.000 0.000 0.240 109 D C -0.224 176.342 176.300 0.443 0.000 1.087 109 D CA 0.498 54.666 54.000 0.279 0.000 0.876 109 D CB 0.224 41.133 40.800 0.183 0.000 1.160 109 D HN 0.279 nan 8.370 nan 0.000 0.497 110 Y N 0.147 120.426 120.300 -0.035 0.000 2.349 110 Y HA 0.433 4.983 4.550 -0.000 0.000 0.324 110 Y C -1.103 174.807 175.900 0.016 0.000 1.005 110 Y CA -1.714 56.390 58.100 0.007 0.000 1.240 110 Y CB 0.693 39.079 38.460 -0.124 0.000 1.117 110 Y HN -0.112 nan 8.280 nan 0.000 0.463 111 W N 1.583 122.877 121.300 -0.009 0.000 2.436 111 W HA 0.672 5.332 4.660 -0.000 0.000 0.347 111 W C 0.877 177.391 176.519 -0.007 0.000 1.136 111 W CA -0.460 56.862 57.345 -0.038 0.000 1.286 111 W CB 0.877 30.216 29.460 -0.201 0.000 1.253 111 W HN 0.639 nan 8.180 nan 0.000 0.617 112 G N 0.205 109.185 108.800 0.300 0.000 2.514 112 G HA2 0.218 4.178 3.960 -0.000 0.000 0.245 112 G HA3 0.218 4.178 3.960 -0.000 0.000 0.245 112 G C 0.157 175.198 174.900 0.234 0.000 1.488 112 G CA -0.177 45.065 45.100 0.236 0.000 1.063 112 G HN 0.559 nan 8.290 nan 0.000 0.557 113 Q N -1.074 118.861 119.800 0.225 0.000 2.065 113 Q HA 0.474 4.814 4.340 -0.000 0.000 0.289 113 Q C 0.616 176.817 176.000 0.334 0.000 0.980 113 Q CA 0.348 56.267 55.803 0.193 0.000 0.848 113 Q CB 0.326 29.140 28.738 0.126 0.000 1.433 113 Q HN 0.672 nan 8.270 nan 0.000 0.488 114 G N -0.099 108.847 108.800 0.244 0.000 2.616 114 G HA2 0.411 4.371 3.960 -0.000 0.000 0.294 114 G HA3 0.411 4.371 3.960 -0.000 0.000 0.294 114 G C -1.783 173.170 174.900 0.089 0.000 1.489 114 G CA -0.354 44.863 45.100 0.195 0.000 0.836 114 G HN 0.088 nan 8.290 nan 0.000 0.527 115 S N 0.372 116.097 115.700 0.041 0.000 2.721 115 S HA 0.454 4.924 4.470 -0.000 0.000 0.264 115 S C -0.870 173.710 174.600 -0.034 0.000 1.161 115 S CA -0.514 57.701 58.200 0.026 0.000 1.113 115 S CB 0.738 63.998 63.200 0.100 0.000 1.079 115 S HN 0.797 nan 8.310 nan 0.000 0.479 116 L N 5.924 127.097 121.223 -0.084 0.000 2.361 116 L HA 0.488 4.828 4.340 -0.000 0.000 0.278 116 L C -0.648 176.163 176.870 -0.098 0.000 1.113 116 L CA 0.324 55.090 54.840 -0.124 0.000 0.849 116 L CB 1.100 43.073 42.059 -0.143 0.000 1.155 116 L HN 0.486 nan 8.230 nan 0.000 0.452 117 V N 4.353 124.211 119.914 -0.093 0.000 2.275 117 V HA 0.311 4.431 4.120 -0.000 0.000 0.272 117 V C 0.277 176.333 176.094 -0.064 0.000 1.028 117 V CA -0.601 61.675 62.300 -0.040 0.000 0.810 117 V CB 0.686 32.551 31.823 0.071 0.000 1.043 117 V HN 0.799 nan 8.190 nan 0.000 0.453 118 T N 4.133 118.647 114.554 -0.066 0.000 2.856 118 T HA 0.450 4.800 4.350 -0.000 0.000 0.292 118 T C 0.061 174.763 174.700 0.004 0.000 0.980 118 T CA -0.208 61.865 62.100 -0.044 0.000 1.091 118 T CB 1.632 70.453 68.868 -0.078 0.000 0.936 118 T HN 0.322 nan 8.240 nan 0.000 0.503 119 V N 4.306 124.234 119.914 0.023 0.000 2.347 119 V HA 0.637 4.757 4.120 -0.000 0.000 0.280 119 V C -0.007 176.132 176.094 0.075 0.000 1.021 119 V CA -0.599 61.724 62.300 0.039 0.000 0.847 119 V CB 0.712 32.548 31.823 0.022 0.000 0.990 119 V HN 1.090 nan 8.190 nan 0.000 0.444 120 S N 2.106 117.865 115.700 0.099 0.000 2.543 120 S HA 0.326 4.796 4.470 -0.000 0.000 0.273 120 S C 0.048 174.706 174.600 0.095 0.000 1.152 120 S CA -0.625 57.652 58.200 0.129 0.000 0.910 120 S CB 1.796 65.154 63.200 0.264 0.000 1.105 120 S HN 0.437 nan 8.310 nan 0.000 0.465 121 S N 1.141 116.876 115.700 0.058 0.000 2.786 121 S HA 0.390 4.860 4.470 -0.000 0.000 0.223 121 S C 1.059 175.678 174.600 0.032 0.000 0.956 121 S CA 0.192 58.413 58.200 0.036 0.000 0.961 121 S CB -0.744 62.465 63.200 0.015 0.000 0.784 121 S HN 0.969 nan 8.310 nan 0.000 0.519 122 A N 2.126 124.982 122.820 0.060 0.000 3.204 122 A HA 0.846 5.166 4.320 -0.000 0.000 0.197 122 A C 0.659 178.294 177.584 0.086 0.000 1.915 122 A CA -0.184 51.871 52.037 0.030 0.000 0.878 122 A CB 0.177 19.149 19.000 -0.047 0.000 1.868 122 A HN 0.547 nan 8.150 nan 0.000 0.685 123 S N -2.764 113.008 115.700 0.119 0.000 2.688 123 S HA 0.593 5.063 4.470 -0.000 0.000 0.275 123 S C 0.046 174.799 174.600 0.255 0.000 1.175 123 S CA 0.067 58.356 58.200 0.149 0.000 0.818 123 S CB 0.392 63.639 63.200 0.078 0.000 1.157 123 S HN 1.539 nan 8.310 nan 0.000 0.482 124 T N -1.129 113.548 114.554 0.205 0.000 2.750 124 T HA 0.611 4.961 4.350 -0.000 0.000 0.351 124 T C -0.249 174.595 174.700 0.239 0.000 1.082 124 T CA -0.005 62.239 62.100 0.240 0.000 1.022 124 T CB -0.264 68.701 68.868 0.162 0.000 1.249 124 T HN 1.093 nan 8.240 nan 0.000 0.520 125 K N -0.608 119.926 120.400 0.222 0.000 2.474 125 K HA 0.363 4.683 4.320 -0.000 0.000 0.313 125 K C -0.407 176.255 176.600 0.103 0.000 1.204 125 K CA 0.379 56.768 56.287 0.171 0.000 1.122 125 K CB 0.299 32.933 32.500 0.224 0.000 1.407 125 K HN 1.112 nan 8.250 nan 0.000 0.450 126 G N 5.509 114.340 108.800 0.052 0.000 2.334 126 G HA2 0.300 4.260 3.960 -0.000 0.000 0.261 126 G HA3 0.300 4.260 3.960 -0.000 0.000 0.261 126 G C -2.091 172.796 174.900 -0.022 0.000 1.257 126 G CA -0.710 44.381 45.100 -0.016 0.000 0.935 126 G HN 0.471 nan 8.290 nan 0.000 0.480 127 P HA 0.171 nan 4.420 nan 0.000 0.272 127 P C -0.423 176.857 177.300 -0.034 0.000 1.230 127 P CA -0.266 62.868 63.100 0.057 0.000 0.788 127 P CB 1.307 33.049 31.700 0.069 0.000 0.949 128 S N 0.569 116.236 115.700 -0.054 0.000 2.552 128 S HA 0.365 4.835 4.470 -0.000 0.000 0.314 128 S C -0.221 174.127 174.600 -0.421 0.000 1.099 128 S CA -0.638 57.391 58.200 -0.285 0.000 1.070 128 S CB 0.999 64.035 63.200 -0.274 0.000 0.998 128 S HN 0.216 nan 8.310 nan 0.000 0.474 129 V N 3.478 123.094 119.914 -0.496 0.000 2.370 129 V HA 0.530 4.650 4.120 -0.000 0.000 0.279 129 V C -0.989 174.757 176.094 -0.580 0.000 1.029 129 V CA -0.607 61.470 62.300 -0.372 0.000 0.870 129 V CB 0.054 31.748 31.823 -0.214 0.000 0.984 129 V HN 0.726 nan 8.190 nan 0.000 0.451 130 F N 6.206 126.158 119.950 0.004 0.000 2.402 130 F HA 0.457 4.984 4.527 -0.000 0.000 0.355 130 F C -1.886 173.920 175.800 0.011 0.000 1.123 130 F CA -2.891 55.113 58.000 0.007 0.000 1.021 130 F CB 1.941 40.947 39.000 0.011 0.000 1.160 130 F HN 0.347 nan 8.300 nan 0.000 0.451 131 P HA -0.035 nan 4.420 nan 0.000 0.252 131 P C -0.548 176.829 177.300 0.129 0.000 1.183 131 P CA 0.405 63.564 63.100 0.098 0.000 0.973 131 P CB 0.243 31.991 31.700 0.080 0.000 0.990 132 L N 3.393 124.697 121.223 0.136 0.000 2.363 132 L HA 0.302 4.642 4.340 -0.000 0.000 0.286 132 L C 1.204 178.149 176.870 0.124 0.000 1.106 132 L CA -0.606 54.312 54.840 0.131 0.000 0.859 132 L CB 0.355 42.499 42.059 0.140 0.000 1.223 132 L HN 0.317 nan 8.230 nan 0.000 0.446 133 A N 6.558 129.439 122.820 0.102 0.000 2.388 133 A HA 0.548 4.868 4.320 -0.000 0.000 0.257 133 A C -1.396 176.236 177.584 0.080 0.000 1.095 133 A CA -1.072 51.021 52.037 0.095 0.000 0.791 133 A CB -0.283 18.765 19.000 0.080 0.000 1.029 133 A HN 0.614 nan 8.150 nan 0.000 0.489 145 A N 0.887 123.706 122.820 -0.002 0.000 2.384 145 A HA 0.958 5.278 4.320 -0.000 0.000 0.312 145 A C -0.848 176.731 177.584 -0.008 0.000 1.113 145 A CA -0.539 51.487 52.037 -0.019 0.000 0.779 145 A CB 1.043 20.048 19.000 0.008 0.000 1.307 145 A HN 1.224 nan 8.150 nan 0.000 0.436 146 L N 0.033 121.230 121.223 -0.044 0.000 2.359 146 L HA 0.867 5.207 4.340 -0.000 0.000 0.256 146 L C 0.459 177.417 176.870 0.147 0.000 1.026 146 L CA -0.485 54.376 54.840 0.035 0.000 0.828 146 L CB 2.712 44.737 42.059 -0.057 0.000 1.406 146 L HN 1.039 nan 8.230 nan 0.000 0.413 147 G N -0.498 108.518 108.800 0.361 0.000 2.554 147 G HA2 0.603 4.563 3.960 -0.000 0.000 0.306 147 G HA3 0.603 4.563 3.960 -0.000 0.000 0.306 147 G C -2.203 172.923 174.900 0.375 0.000 1.320 147 G CA -0.353 45.029 45.100 0.470 0.000 0.800 147 G HN 0.626 nan 8.290 nan 0.000 0.481 148 c N -0.953 117.806 118.600 0.265 0.000 2.985 148 c HA 0.649 5.219 4.570 -0.000 0.000 0.332 148 c C -0.979 173.196 174.090 0.141 0.000 1.164 148 c CA -0.602 55.791 56.329 0.106 0.000 1.347 148 c CB 1.095 43.550 42.510 -0.092 0.000 1.764 148 c HN 0.822 nan 8.230 nan 0.000 0.489 149 L N 3.274 124.584 121.223 0.145 0.000 2.276 149 L HA 0.668 5.007 4.340 -0.000 0.000 0.286 149 L C -0.580 176.371 176.870 0.135 0.000 1.024 149 L CA 0.123 55.070 54.840 0.179 0.000 0.826 149 L CB 1.109 43.325 42.059 0.262 0.000 1.211 149 L HN 0.537 nan 8.230 nan 0.000 0.422 150 V N 5.840 125.826 119.914 0.119 0.000 2.270 150 V HA 0.348 4.468 4.120 -0.000 0.000 0.263 150 V C 0.239 176.399 176.094 0.110 0.000 1.066 150 V CA -0.567 61.797 62.300 0.108 0.000 0.857 150 V CB 0.460 32.389 31.823 0.178 0.000 1.099 150 V HN 0.674 nan 8.190 nan 0.000 0.476 151 K N 3.245 123.702 120.400 0.094 0.000 2.159 151 K HA 0.342 4.662 4.320 -0.000 0.000 0.266 151 K C -0.552 176.059 176.600 0.018 0.000 0.975 151 K CA -0.529 55.806 56.287 0.081 0.000 0.865 151 K CB 0.777 33.449 32.500 0.287 0.000 1.087 151 K HN 0.670 nan 8.250 nan 0.000 0.446 152 D N 2.863 123.204 120.400 -0.098 0.000 3.908 152 D HA -0.222 4.418 4.640 -0.000 0.000 0.237 152 D C -1.212 175.075 176.300 -0.023 0.000 1.091 152 D CA 1.393 55.344 54.000 -0.080 0.000 1.147 152 D CB -0.669 40.140 40.800 0.016 0.000 0.857 152 D HN 0.493 nan 8.370 nan 0.000 0.410 153 Y N -0.060 120.301 120.300 0.103 0.000 2.705 153 Y HA 0.821 5.371 4.550 -0.000 0.000 0.332 153 Y C -1.571 174.522 175.900 0.322 0.000 1.221 153 Y CA -1.988 56.163 58.100 0.085 0.000 1.059 153 Y CB 1.188 39.549 38.460 -0.164 0.000 1.298 153 Y HN 0.111 nan 8.280 nan 0.000 0.459 154 F N 1.946 122.185 119.950 0.481 0.000 2.714 154 F HA 0.584 5.111 4.527 -0.000 0.000 0.313 154 F C -3.182 172.805 175.800 0.311 0.000 1.104 154 F CA -1.417 56.846 58.000 0.439 0.000 1.005 154 F CB 1.946 41.099 39.000 0.254 0.000 1.268 154 F HN 0.517 nan 8.300 nan 0.000 0.449 155 P HA 0.235 nan 4.420 nan 0.000 0.279 155 P C -0.906 176.264 177.300 -0.217 0.000 1.276 155 P CA -0.181 62.514 63.100 -0.675 0.000 0.801 155 P CB 1.448 32.844 31.700 -0.506 0.000 1.127 156 E N 0.168 120.200 120.200 -0.280 0.000 2.376 156 E HA 0.292 4.642 4.350 -0.000 0.000 0.254 156 E C -1.984 174.461 176.600 -0.258 0.000 1.213 156 E CA -1.321 54.944 56.400 -0.225 0.000 0.945 156 E CB -0.066 29.442 29.700 -0.319 0.000 1.057 156 E HN 0.419 nan 8.360 nan 0.000 0.479 157 P HA 0.223 nan 4.420 nan 0.000 0.289 157 P C -1.249 175.924 177.300 -0.213 0.000 1.293 157 P CA -0.587 62.398 63.100 -0.191 0.000 0.897 157 P CB 1.237 32.854 31.700 -0.138 0.000 1.166 158 V N 1.415 121.248 119.914 -0.135 0.000 2.513 158 V HA 0.616 4.736 4.120 -0.000 0.000 0.299 158 V C -0.569 175.505 176.094 -0.033 0.000 1.035 158 V CA -0.285 61.952 62.300 -0.105 0.000 0.889 158 V CB 1.446 33.149 31.823 -0.200 0.000 0.988 158 V HN 0.809 nan 8.190 nan 0.000 0.440 159 T N 3.698 118.233 114.554 -0.032 0.000 2.786 159 T HA 0.700 5.050 4.350 -0.000 0.000 0.283 159 T C -0.850 173.853 174.700 0.005 0.000 0.992 159 T CA -0.644 61.452 62.100 -0.006 0.000 0.954 159 T CB 1.373 70.231 68.868 -0.018 0.000 0.934 159 T HN 0.619 nan 8.240 nan 0.000 0.440 160 V N 3.427 123.359 119.914 0.030 0.000 2.604 160 V HA 0.851 4.970 4.120 -0.000 0.000 0.305 160 V C -0.732 175.399 176.094 0.062 0.000 1.043 160 V CA -0.381 61.925 62.300 0.010 0.000 0.888 160 V CB 2.209 34.029 31.823 -0.004 0.000 0.995 160 V HN 1.317 nan 8.190 nan 0.000 0.429 161 S N 4.658 120.376 115.700 0.030 0.000 2.619 161 S HA 0.595 5.065 4.470 -0.000 0.000 0.280 161 S C -1.496 173.177 174.600 0.122 0.000 1.150 161 S CA -0.791 57.499 58.200 0.150 0.000 0.978 161 S CB 0.887 64.148 63.200 0.102 0.000 1.041 161 S HN 0.592 nan 8.310 nan 0.000 0.485 162 W N 2.217 123.523 121.300 0.009 0.000 2.218 162 W HA 0.457 5.117 4.660 -0.000 0.000 0.326 162 W C 0.739 177.286 176.519 0.047 0.000 1.276 162 W CA -0.339 57.023 57.345 0.029 0.000 1.210 162 W CB -0.286 29.184 29.460 0.016 0.000 1.143 162 W HN 0.833 nan 8.180 nan 0.000 0.563 163 N N 1.065 119.925 118.700 0.267 0.000 2.710 163 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 163 N C 0.717 176.300 175.510 0.122 0.000 1.059 163 N CA 1.458 54.621 53.050 0.188 0.000 0.720 163 N CB -1.631 36.995 38.487 0.233 0.000 0.983 163 N HN 0.603 nan 8.380 nan 0.000 0.544 164 S N -2.160 113.595 115.700 0.093 0.000 3.350 164 S HA -0.228 4.242 4.470 -0.000 0.000 0.386 164 S C 1.180 175.818 174.600 0.064 0.000 0.994 164 S CA 2.058 60.295 58.200 0.062 0.000 1.164 164 S CB -1.112 62.111 63.200 0.038 0.000 0.898 164 S HN 1.424 nan 8.310 nan 0.000 0.468 165 G N -0.012 108.840 108.800 0.086 0.000 1.884 165 G HA2 0.409 4.369 3.960 -0.000 0.000 0.053 165 G HA3 0.409 4.369 3.960 -0.000 0.000 0.053 165 G C 0.644 175.590 174.900 0.076 0.000 0.780 165 G CA 1.141 46.282 45.100 0.067 0.000 1.118 165 G HN 1.597 nan 8.290 nan 0.000 0.344 166 A N -0.044 122.815 122.820 0.065 0.000 1.556 166 A HA -0.220 4.100 4.320 -0.000 0.000 0.339 166 A C 1.627 179.244 177.584 0.055 0.000 4.060 166 A CA 2.877 54.951 52.037 0.061 0.000 0.956 166 A CB -1.323 17.724 19.000 0.078 0.000 0.730 166 A HN 2.044 nan 8.150 nan 0.000 0.531 167 L N 0.795 122.069 121.223 0.085 0.000 2.385 167 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 167 L C 0.313 177.164 176.870 -0.033 0.000 1.106 167 L CA 1.193 56.049 54.840 0.026 0.000 0.856 167 L CB 0.076 42.153 42.059 0.030 0.000 1.186 167 L HN 0.573 nan 8.230 nan 0.000 0.453 168 T N 1.455 115.967 114.554 -0.069 0.000 2.565 168 T HA 0.329 4.679 4.350 -0.000 0.000 0.266 168 T C -0.226 174.393 174.700 -0.136 0.000 0.905 168 T CA -0.487 61.556 62.100 -0.095 0.000 1.122 168 T CB 1.136 69.972 68.868 -0.053 0.000 1.437 168 T HN 0.426 nan 8.240 nan 0.000 0.506 169 S N 0.722 116.342 115.700 -0.134 0.000 3.866 169 S HA 0.037 4.507 4.470 -0.000 0.000 0.232 169 S C 0.982 175.473 174.600 -0.183 0.000 0.711 169 S CA 1.000 59.113 58.200 -0.145 0.000 1.361 169 S CB -1.307 61.836 63.200 -0.094 0.000 1.635 169 S HN 1.408 nan 8.310 nan 0.000 0.388 170 G N 0.385 109.023 108.800 -0.271 0.000 2.935 170 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.213 170 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.213 170 G C -0.048 174.596 174.900 -0.426 0.000 0.984 170 G CA -0.184 44.738 45.100 -0.296 0.000 0.790 170 G HN 0.772 nan 8.290 nan 0.000 0.538 171 V N 2.377 122.010 119.914 -0.467 0.000 2.686 171 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 171 V C -0.042 175.713 176.094 -0.565 0.000 1.057 171 V CA -0.311 61.703 62.300 -0.478 0.000 1.012 171 V CB 1.417 33.022 31.823 -0.363 0.000 1.006 171 V HN 0.352 nan 8.190 nan 0.000 0.477 172 H N 1.978 120.896 119.070 -0.254 0.000 2.538 172 H HA 0.234 4.790 4.556 -0.000 0.000 0.239 172 H C -0.312 174.770 175.328 -0.409 0.000 1.401 172 H CA -0.344 55.487 56.048 -0.362 0.000 1.499 172 H CB 1.279 30.772 29.762 -0.448 0.000 1.624 172 H HN 0.522 nan 8.280 nan 0.000 0.524 173 T N 3.393 117.865 114.554 -0.137 0.000 2.727 173 T HA 0.159 4.509 4.350 -0.000 0.000 0.295 173 T C 0.682 175.327 174.700 -0.091 0.000 0.915 173 T CA -0.146 61.943 62.100 -0.018 0.000 1.066 173 T CB -0.211 68.709 68.868 0.086 0.000 0.891 173 T HN 0.121 nan 8.240 nan 0.000 0.516 174 F N 4.067 124.086 119.950 0.115 0.000 2.472 174 F HA 0.244 4.771 4.527 -0.000 0.000 0.312 174 F C -0.759 175.083 175.800 0.070 0.000 1.256 174 F CA -1.603 56.448 58.000 0.084 0.000 1.275 174 F CB -0.328 38.718 39.000 0.076 0.000 1.228 174 F HN 0.456 nan 8.300 nan 0.000 0.567 175 P HA 0.252 nan 4.420 nan 0.000 0.201 175 P C -1.285 176.096 177.300 0.135 0.000 1.038 175 P CA 0.828 64.023 63.100 0.157 0.000 0.756 175 P CB 0.139 31.921 31.700 0.136 0.000 0.626 176 A N -2.422 120.467 122.820 0.115 0.000 2.549 176 A HA 0.562 4.882 4.320 -0.000 0.000 0.291 176 A C -1.539 176.146 177.584 0.169 0.000 1.034 176 A CA -0.213 51.894 52.037 0.117 0.000 0.655 176 A CB 0.580 19.571 19.000 -0.015 0.000 1.299 176 A HN 0.280 nan 8.150 nan 0.000 0.427 177 V N -1.363 118.698 119.914 0.245 0.000 3.049 177 V HA 0.885 5.005 4.120 -0.000 0.000 0.309 177 V C -1.434 174.813 176.094 0.255 0.000 1.148 177 V CA -0.837 61.588 62.300 0.209 0.000 0.990 177 V CB 1.697 33.569 31.823 0.082 0.000 1.039 177 V HN 1.596 nan 8.190 nan 0.000 0.430 178 L N 3.343 124.621 121.223 0.092 0.000 2.262 178 L HA 0.551 4.891 4.340 -0.000 0.000 0.288 178 L C 0.386 177.184 176.870 -0.120 0.000 1.035 178 L CA 0.351 55.071 54.840 -0.201 0.000 0.820 178 L CB 1.175 43.037 42.059 -0.329 0.000 1.204 178 L HN 0.901 nan 8.230 nan 0.000 0.424 179 Q N 2.279 122.002 119.800 -0.128 0.000 2.394 179 Q HA 0.152 4.492 4.340 -0.000 0.000 0.248 179 Q C 1.237 177.174 176.000 -0.105 0.000 0.992 179 Q CA 0.078 55.825 55.803 -0.092 0.000 0.888 179 Q CB 0.946 29.634 28.738 -0.083 0.000 1.257 179 Q HN 0.786 nan 8.270 nan 0.000 0.462 180 S N 0.682 116.335 115.700 -0.079 0.000 2.402 180 S HA -0.205 4.264 4.470 -0.000 0.000 0.233 180 S C 1.786 176.332 174.600 -0.091 0.000 1.030 180 S CA 1.575 59.729 58.200 -0.076 0.000 1.003 180 S CB -0.258 62.907 63.200 -0.058 0.000 0.813 180 S HN 0.754 nan 8.310 nan 0.000 0.477 181 S N 0.932 116.578 115.700 -0.090 0.000 2.462 181 S HA 0.093 4.563 4.470 -0.000 0.000 0.243 181 S C 1.661 176.182 174.600 -0.133 0.000 1.003 181 S CA 0.747 58.891 58.200 -0.093 0.000 0.970 181 S CB -0.879 62.276 63.200 -0.076 0.000 0.762 181 S HN 0.976 nan 8.310 nan 0.000 0.510 182 G N 0.503 109.207 108.800 -0.160 0.000 2.132 182 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.228 182 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.228 182 G C -0.208 174.517 174.900 -0.292 0.000 1.000 182 G CA 0.170 45.133 45.100 -0.228 0.000 0.693 182 G HN 0.512 nan 8.290 nan 0.000 0.515 183 L N -0.718 120.375 121.223 -0.217 0.000 2.342 183 L HA 0.641 4.981 4.340 -0.000 0.000 0.271 183 L C 0.325 177.077 176.870 -0.197 0.000 1.008 183 L CA -1.535 53.210 54.840 -0.158 0.000 0.818 183 L CB 1.203 43.213 42.059 -0.082 0.000 1.296 183 L HN 0.004 nan 8.230 nan 0.000 0.427 184 Y N 0.663 120.940 120.300 -0.039 0.000 2.326 184 Y HA 0.330 4.880 4.550 -0.000 0.000 0.333 184 Y C 0.636 176.246 175.900 -0.484 0.000 1.240 184 Y CA -0.083 57.903 58.100 -0.190 0.000 1.365 184 Y CB 1.487 39.918 38.460 -0.048 0.000 1.289 184 Y HN 0.453 nan 8.280 nan 0.000 0.548 185 S N 3.304 118.962 115.700 -0.069 0.000 2.392 185 S HA 0.487 4.957 4.470 -0.000 0.000 0.246 185 S C -1.614 172.998 174.600 0.019 0.000 0.999 185 S CA -0.811 57.312 58.200 -0.127 0.000 1.059 185 S CB -0.584 62.570 63.200 -0.077 0.000 1.194 185 S HN 0.541 nan 8.310 nan 0.000 0.421 186 L N 2.448 123.718 121.223 0.078 0.000 2.335 186 L HA 1.066 5.406 4.340 -0.000 0.000 0.268 186 L C -0.158 176.812 176.870 0.167 0.000 1.016 186 L CA -0.601 54.330 54.840 0.152 0.000 0.805 186 L CB 1.153 43.340 42.059 0.212 0.000 1.311 186 L HN 0.557 nan 8.230 nan 0.000 0.456 187 S N -1.121 114.717 115.700 0.231 0.000 2.609 187 S HA 0.446 4.916 4.470 -0.000 0.000 0.250 187 S C -0.532 174.307 174.600 0.399 0.000 1.112 187 S CA -0.400 57.950 58.200 0.251 0.000 1.102 187 S CB 0.473 63.775 63.200 0.171 0.000 1.124 187 S HN 0.978 nan 8.310 nan 0.000 0.460 188 S N 2.673 118.577 115.700 0.339 0.000 2.510 188 S HA 0.587 5.057 4.470 -0.000 0.000 0.279 188 S C -0.256 174.627 174.600 0.472 0.000 1.284 188 S CA -0.150 58.278 58.200 0.379 0.000 1.059 188 S CB 0.124 63.552 63.200 0.380 0.000 0.901 188 S HN 0.819 nan 8.310 nan 0.000 0.491 189 V N 5.306 125.422 119.914 0.335 0.000 2.709 189 V HA 0.629 4.749 4.120 -0.000 0.000 0.308 189 V C -0.569 175.479 176.094 -0.077 0.000 1.062 189 V CA -0.673 61.755 62.300 0.214 0.000 0.901 189 V CB 2.023 34.007 31.823 0.267 0.000 1.003 189 V HN 0.693 nan 8.190 nan 0.000 0.425 190 V N 5.088 124.787 119.914 -0.357 0.000 2.558 190 V HA 0.347 4.467 4.120 -0.000 0.000 0.261 190 V C 0.329 176.178 176.094 -0.407 0.000 0.958 190 V CA -0.106 61.873 62.300 -0.535 0.000 0.852 190 V CB 1.531 32.706 31.823 -1.080 0.000 1.067 190 V HN 1.105 nan 8.190 nan 0.000 0.468 191 T N 3.436 117.877 114.554 -0.187 0.000 2.867 191 T HA 0.277 4.627 4.350 -0.000 0.000 0.290 191 T C 0.161 174.760 174.700 -0.168 0.000 1.025 191 T CA 0.666 62.688 62.100 -0.130 0.000 1.146 191 T CB 0.576 69.419 68.868 -0.041 0.000 1.024 191 T HN 1.495 nan 8.240 nan 0.000 0.519 192 V N -0.174 119.662 119.914 -0.131 0.000 3.046 192 V HA 0.763 4.883 4.120 -0.000 0.000 0.316 192 V C -2.832 173.252 176.094 -0.017 0.000 1.104 192 V CA -3.350 58.899 62.300 -0.086 0.000 1.006 192 V CB 1.072 32.850 31.823 -0.074 0.000 1.058 192 V HN 0.663 nan 8.190 nan 0.000 0.440 193 P HA 0.198 nan 4.420 nan 0.000 0.265 193 P C 0.947 178.265 177.300 0.030 0.000 1.193 193 P CA 0.470 63.581 63.100 0.019 0.000 0.765 193 P CB 0.704 32.419 31.700 0.026 0.000 0.823 194 S N 1.022 116.735 115.700 0.021 0.000 2.435 194 S HA -0.180 4.290 4.470 -0.000 0.000 0.250 194 S C 0.810 175.430 174.600 0.033 0.000 1.065 194 S CA 1.572 59.786 58.200 0.024 0.000 1.243 194 S CB -0.680 62.531 63.200 0.017 0.000 1.158 194 S HN 0.527 nan 8.310 nan 0.000 0.430 195 S N 0.968 116.685 115.700 0.029 0.000 2.420 195 S HA 0.528 4.998 4.470 -0.000 0.000 0.313 195 S C -0.024 174.596 174.600 0.035 0.000 1.079 195 S CA -0.201 58.017 58.200 0.031 0.000 1.104 195 S CB 1.057 64.270 63.200 0.021 0.000 0.969 195 S HN 0.616 nan 8.310 nan 0.000 0.471 196 S N 2.377 118.104 115.700 0.045 0.000 4.553 196 S HA 0.006 4.476 4.470 -0.000 0.000 0.049 196 S C -0.749 173.890 174.600 0.065 0.000 0.861 196 S CA -0.503 57.724 58.200 0.045 0.000 0.875 196 S CB -1.159 62.073 63.200 0.054 0.000 0.541 196 S HN 0.462 nan 8.310 nan 0.000 0.788 197 L N 1.690 122.948 121.223 0.058 0.000 3.025 197 L HA 0.742 5.082 4.340 -0.000 0.000 0.307 197 L C 1.043 177.932 176.870 0.032 0.000 1.303 197 L CA 0.507 55.392 54.840 0.075 0.000 0.817 197 L CB 0.147 42.283 42.059 0.128 0.000 1.227 197 L HN 0.470 nan 8.230 nan 0.000 0.571 198 G N -0.110 108.690 108.800 0.001 0.000 2.622 198 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.156 198 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.156 198 G C 0.370 175.268 174.900 -0.004 0.000 1.775 198 G CA 0.884 45.983 45.100 -0.002 0.000 0.928 198 G HN 0.313 nan 8.290 nan 0.000 0.384 199 T N 0.591 115.136 114.554 -0.016 0.000 3.258 199 T HA 0.314 4.664 4.350 -0.000 0.000 0.263 199 T C 0.510 175.189 174.700 -0.034 0.000 0.983 199 T CA -0.101 61.991 62.100 -0.013 0.000 0.907 199 T CB 0.174 69.037 68.868 -0.008 0.000 1.096 199 T HN 0.415 nan 8.240 nan 0.000 0.556 200 Q N 1.115 120.876 119.800 -0.065 0.000 2.396 200 Q HA 0.342 4.682 4.340 -0.000 0.000 0.221 200 Q C 0.345 176.246 176.000 -0.166 0.000 1.025 200 Q CA -0.168 55.555 55.803 -0.134 0.000 0.946 200 Q CB 0.819 29.429 28.738 -0.214 0.000 1.224 200 Q HN 0.254 nan 8.270 nan 0.000 0.539 201 T N 0.481 114.905 114.554 -0.217 0.000 2.847 201 T HA 0.426 4.776 4.350 -0.000 0.000 0.279 201 T C -1.646 172.849 174.700 -0.342 0.000 0.984 201 T CA -0.082 61.920 62.100 -0.164 0.000 0.988 201 T CB 0.290 69.104 68.868 -0.089 0.000 1.040 201 T HN 0.490 nan 8.240 nan 0.000 0.528 202 Y N 2.495 122.855 120.300 0.100 0.000 2.110 202 Y HA 0.244 4.794 4.550 -0.000 0.000 0.312 202 Y C -0.477 175.493 175.900 0.117 0.000 1.176 202 Y CA -1.375 56.830 58.100 0.175 0.000 1.670 202 Y CB -0.149 38.465 38.460 0.256 0.000 1.272 202 Y HN 0.453 nan 8.280 nan 0.000 0.393 203 I N 0.754 121.453 120.570 0.215 0.000 2.945 203 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 203 I C 0.715 176.781 176.117 -0.085 0.000 1.093 203 I CA -0.688 60.646 61.300 0.056 0.000 1.336 203 I CB 1.260 39.279 38.000 0.032 0.000 1.435 203 I HN 0.652 nan 8.210 nan 0.000 0.593 204 c N 4.847 123.307 118.600 -0.233 0.000 2.344 204 c HA 0.390 4.960 4.570 -0.000 0.000 0.326 204 c C -0.050 173.849 174.090 -0.319 0.000 1.201 204 c CA -0.670 55.349 56.329 -0.516 0.000 1.410 204 c CB -0.744 41.441 42.510 -0.541 0.000 2.070 204 c HN 0.688 nan 8.230 nan 0.000 0.445 205 N N 5.022 123.547 118.700 -0.293 0.000 3.322 205 N HA 0.125 4.865 4.740 -0.000 0.000 0.290 205 N C -0.312 175.121 175.510 -0.128 0.000 1.297 205 N CA -0.028 52.930 53.050 -0.153 0.000 1.167 205 N CB 1.173 39.612 38.487 -0.080 0.000 1.434 205 N HN 0.538 nan 8.380 nan 0.000 0.526 206 V N 1.902 121.737 119.914 -0.132 0.000 2.446 206 V HA 0.050 4.169 4.120 -0.000 0.000 0.276 206 V C 0.654 176.720 176.094 -0.046 0.000 1.030 206 V CA -0.192 62.059 62.300 -0.081 0.000 1.033 206 V CB 0.233 32.010 31.823 -0.077 0.000 0.993 206 V HN 0.411 nan 8.190 nan 0.000 0.477 207 N N 3.169 121.853 118.700 -0.026 0.000 2.430 207 N HA 0.410 5.150 4.740 -0.000 0.000 0.298 207 N C -0.899 174.620 175.510 0.015 0.000 1.130 207 N CA -0.439 52.602 53.050 -0.014 0.000 0.894 207 N CB 1.331 39.804 38.487 -0.024 0.000 1.209 207 N HN 0.813 nan 8.380 nan 0.000 0.503 208 H N 2.120 121.120 119.070 -0.117 0.000 3.289 208 H HA 0.152 4.708 4.556 -0.000 0.000 0.330 208 H C -0.191 175.065 175.328 -0.121 0.000 1.187 208 H CA -0.174 55.773 56.048 -0.169 0.000 1.601 208 H CB 0.835 30.454 29.762 -0.240 0.000 1.997 208 H HN 0.599 nan 8.280 nan 0.000 0.489 209 K N 3.419 123.608 120.400 -0.351 0.000 2.007 209 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 209 K C -0.906 175.538 176.600 -0.261 0.000 1.047 209 K CA 1.000 57.144 56.287 -0.239 0.000 0.937 209 K CB -0.643 31.746 32.500 -0.184 0.000 0.718 209 K HN 0.401 nan 8.250 nan 0.000 0.438 210 P HA -0.299 nan 4.420 nan 0.000 0.220 210 P C 1.454 178.723 177.300 -0.051 0.000 1.155 210 P CA 2.140 65.091 63.100 -0.250 0.000 0.880 210 P CB -0.047 31.448 31.700 -0.341 0.000 0.790 211 S N -1.863 113.875 115.700 0.063 0.000 2.371 211 S HA -0.028 4.442 4.470 -0.000 0.000 0.221 211 S C 0.998 175.643 174.600 0.075 0.000 1.036 211 S CA 0.706 58.999 58.200 0.155 0.000 0.965 211 S CB -0.665 62.693 63.200 0.264 0.000 0.845 211 S HN 0.066 nan 8.310 nan 0.000 0.475 212 N N 0.668 119.402 118.700 0.057 0.000 3.256 212 N HA -0.088 4.651 4.740 -0.000 0.000 0.244 212 N C -1.247 174.283 175.510 0.035 0.000 1.124 212 N CA 0.709 53.774 53.050 0.024 0.000 0.811 212 N CB -1.834 36.663 38.487 0.017 0.000 1.128 212 N HN 0.482 nan 8.380 nan 0.000 0.544 213 T N 1.388 115.980 114.554 0.064 0.000 2.824 213 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 213 T C 0.159 174.871 174.700 0.021 0.000 0.995 213 T CA -0.320 61.804 62.100 0.040 0.000 1.009 213 T CB 2.148 71.038 68.868 0.036 0.000 0.955 213 T HN -0.017 nan 8.240 nan 0.000 0.452 214 K N 2.102 122.499 120.400 -0.004 0.000 2.397 214 K HA 0.752 5.072 4.320 -0.000 0.000 0.253 214 K C -1.457 175.122 176.600 -0.035 0.000 0.932 214 K CA -0.837 55.439 56.287 -0.018 0.000 0.795 214 K CB 2.487 34.977 32.500 -0.016 0.000 1.159 214 K HN 0.269 nan 8.250 nan 0.000 0.424 215 V N 2.386 122.269 119.914 -0.050 0.000 2.777 215 V HA 0.200 4.320 4.120 -0.000 0.000 0.306 215 V C -1.343 174.700 176.094 -0.085 0.000 1.112 215 V CA -0.853 61.405 62.300 -0.070 0.000 0.917 215 V CB 2.157 33.924 31.823 -0.093 0.000 1.018 215 V HN 0.760 nan 8.190 nan 0.000 0.426 216 D N 3.367 123.719 120.400 -0.080 0.000 2.517 216 D HA 0.239 4.879 4.640 -0.000 0.000 0.301 216 D C -0.069 176.175 176.300 -0.094 0.000 1.202 216 D CA -0.601 53.345 54.000 -0.091 0.000 0.910 216 D CB 1.464 42.228 40.800 -0.061 0.000 1.021 216 D HN 0.259 nan 8.370 nan 0.000 0.499 217 K N 1.058 121.384 120.400 -0.124 0.000 2.414 217 K HA 0.039 4.359 4.320 -0.000 0.000 0.272 217 K C 0.062 176.609 176.600 -0.087 0.000 0.993 217 K CA -0.171 56.054 56.287 -0.103 0.000 0.964 217 K CB 0.600 33.028 32.500 -0.120 0.000 0.925 217 K HN -0.111 nan 8.250 nan 0.000 0.487 218 K N 3.622 124.004 120.400 -0.030 0.000 2.266 218 K HA 0.224 4.543 4.320 -0.000 0.000 0.274 218 K C -0.577 176.054 176.600 0.051 0.000 1.090 218 K CA -0.580 55.719 56.287 0.019 0.000 0.925 218 K CB 0.527 33.045 32.500 0.031 0.000 1.225 218 K HN 0.403 nan 8.250 nan 0.000 0.458 219 V N 0.000 119.965 119.914 0.084 0.000 2.409 219 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 219 V CA 0.000 62.380 62.300 0.133 0.000 1.235 219 V CB 0.000 31.937 31.823 0.190 0.000 1.184 219 V HN 0.000 nan 8.190 nan 0.000 0.556