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 1qbm_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.345 176.300 0.075 0.000 2.045 1 D CA 0.000 54.052 54.000 0.087 0.000 0.868 1 D CB 0.000 40.847 40.800 0.078 0.000 0.688 2 I N 2.718 123.340 120.570 0.087 0.000 2.377 2 I HA 0.259 4.556 4.170 0.212 0.000 0.293 2 I C -0.446 175.701 176.117 0.051 0.000 0.987 2 I CA -0.594 60.695 61.300 -0.019 0.000 1.185 2 I CB 1.737 39.587 38.000 -0.250 0.000 1.341 2 I HN 0.051 nan 8.210 nan 0.000 0.455 3 Q N 7.039 126.859 119.800 0.034 0.000 2.375 3 Q HA 0.540 5.007 4.340 0.212 0.000 0.271 3 Q C -1.378 174.660 176.000 0.064 0.000 1.074 3 Q CA -1.060 54.798 55.803 0.091 0.000 0.808 3 Q CB 2.800 31.591 28.738 0.088 0.000 1.327 3 Q HN 0.435 nan 8.270 nan 0.000 0.441 4 M N 2.103 121.768 119.600 0.108 0.000 2.157 4 M HA 0.333 4.940 4.480 0.212 0.000 0.354 4 M C -0.543 175.813 176.300 0.093 0.000 1.170 4 M CA -0.263 55.087 55.300 0.084 0.000 1.060 4 M CB 1.024 33.678 32.600 0.091 0.000 1.615 4 M HN 0.537 nan 8.290 nan 0.000 0.460 5 T N 3.042 117.643 114.554 0.078 0.000 2.929 5 T HA 0.309 4.786 4.350 0.212 0.000 0.331 5 T C 0.116 174.877 174.700 0.102 0.000 1.120 5 T CA -0.455 61.696 62.100 0.085 0.000 0.973 5 T CB 0.517 69.424 68.868 0.066 0.000 1.036 5 T HN 0.560 nan 8.240 nan 0.000 0.502 6 Q N 2.206 122.080 119.800 0.122 0.000 2.327 6 Q HA 0.491 4.957 4.340 0.212 0.000 0.254 6 Q C -0.433 175.648 176.000 0.135 0.000 0.952 6 Q CA -0.202 55.694 55.803 0.155 0.000 0.884 6 Q CB 0.664 29.509 28.738 0.178 0.000 1.224 6 Q HN 0.603 nan 8.270 nan 0.000 0.422 7 S N 4.146 119.937 115.700 0.152 0.000 2.546 7 S HA 0.636 5.233 4.470 0.212 0.000 0.272 7 S C -2.813 171.852 174.600 0.109 0.000 1.140 7 S CA -1.354 56.911 58.200 0.107 0.000 0.920 7 S CB 1.639 64.889 63.200 0.085 0.000 1.083 7 S HN 0.563 nan 8.310 nan 0.000 0.476 8 P HA 0.392 nan 4.420 nan 0.000 0.281 8 P C 0.320 177.654 177.300 0.057 0.000 1.264 8 P CA -0.468 62.666 63.100 0.056 0.000 0.824 8 P CB 1.325 33.049 31.700 0.039 0.000 1.092 9 A N 1.135 123.979 122.820 0.039 0.000 1.930 9 A HA 0.002 4.448 4.320 0.212 0.000 0.217 9 A C 1.347 178.943 177.584 0.021 0.000 1.175 9 A CA 1.563 53.617 52.037 0.027 0.000 0.627 9 A CB -0.691 18.316 19.000 0.011 0.000 0.815 9 A HN 0.588 nan 8.150 nan 0.000 0.443 10 S N -1.764 113.949 115.700 0.022 0.000 2.548 10 S HA 0.698 5.294 4.470 0.212 0.000 0.286 10 S C -1.356 173.275 174.600 0.051 0.000 1.098 10 S CA -0.523 57.697 58.200 0.033 0.000 0.930 10 S CB 1.288 64.487 63.200 -0.003 0.000 1.070 10 S HN 0.495 nan 8.310 nan 0.000 0.480 11 L N 2.949 124.223 121.223 0.084 0.000 2.516 11 L HA 0.556 5.023 4.340 0.212 0.000 0.267 11 L C -1.066 175.889 176.870 0.141 0.000 0.957 11 L CA -0.248 54.645 54.840 0.087 0.000 0.860 11 L CB 2.091 44.189 42.059 0.064 0.000 1.265 11 L HN 0.695 nan 8.230 nan 0.000 0.403 12 S N 3.407 119.197 115.700 0.151 0.000 2.480 12 S HA 0.894 5.491 4.470 0.212 0.000 0.286 12 S C -0.093 174.622 174.600 0.192 0.000 1.180 12 S CA -0.334 57.997 58.200 0.218 0.000 1.075 12 S CB 1.704 65.059 63.200 0.258 0.000 0.996 12 S HN 0.753 nan 8.310 nan 0.000 0.487 13 A N 2.416 125.390 122.820 0.256 0.000 2.524 13 A HA 0.944 5.391 4.320 0.212 0.000 0.289 13 A C -0.839 176.911 177.584 0.277 0.000 1.248 13 A CA -0.880 51.292 52.037 0.224 0.000 0.712 13 A CB 1.191 20.296 19.000 0.176 0.000 1.312 13 A HN 0.810 nan 8.150 nan 0.000 0.441 14 S N -1.056 114.778 115.700 0.223 0.000 2.595 14 S HA 0.613 5.210 4.470 0.212 0.000 0.281 14 S C -0.619 174.112 174.600 0.217 0.000 1.117 14 S CA -0.731 57.590 58.200 0.201 0.000 0.873 14 S CB 1.165 64.412 63.200 0.078 0.000 1.108 14 S HN 1.027 nan 8.310 nan 0.000 0.477 15 V N 2.005 122.048 119.914 0.215 0.000 2.644 15 V HA 0.368 4.615 4.120 0.212 0.000 0.305 15 V C 1.594 177.725 176.094 0.062 0.000 1.053 15 V CA 1.859 64.252 62.300 0.156 0.000 1.186 15 V CB -0.197 31.698 31.823 0.120 0.000 0.895 15 V HN 1.559 nan 8.190 nan 0.000 0.490 16 G N 3.344 112.154 108.800 0.018 0.000 2.213 16 G HA2 -0.222 3.864 3.960 0.212 0.000 0.236 16 G HA3 -0.222 3.864 3.960 0.212 0.000 0.236 16 G C 0.191 175.072 174.900 -0.032 0.000 0.991 16 G CA 0.266 45.359 45.100 -0.013 0.000 0.629 16 G HN 0.702 nan 8.290 nan 0.000 0.517 17 E N 0.780 120.965 120.200 -0.024 0.000 2.374 17 E HA 0.565 5.042 4.350 0.212 0.000 0.260 17 E C 0.024 176.567 176.600 -0.094 0.000 1.101 17 E CA 0.205 56.581 56.400 -0.040 0.000 0.907 17 E CB 0.567 30.264 29.700 -0.006 0.000 1.014 17 E HN 0.179 nan 8.360 nan 0.000 0.427 18 T N 1.307 115.804 114.554 -0.094 0.000 2.888 18 T HA 0.550 5.027 4.350 0.212 0.000 0.284 18 T C -1.003 173.619 174.700 -0.129 0.000 1.017 18 T CA -0.665 61.356 62.100 -0.131 0.000 1.022 18 T CB 1.430 70.234 68.868 -0.108 0.000 1.013 18 T HN 0.185 nan 8.240 nan 0.000 0.465 19 V N 2.170 121.978 119.914 -0.176 0.000 2.932 19 V HA 0.735 4.981 4.120 0.212 0.000 0.307 19 V C -0.417 175.557 176.094 -0.200 0.000 1.147 19 V CA -0.909 61.290 62.300 -0.168 0.000 0.951 19 V CB 2.585 34.295 31.823 -0.190 0.000 1.031 19 V HN 1.121 nan 8.190 nan 0.000 0.426 20 T N 2.720 117.179 114.554 -0.158 0.000 2.848 20 T HA 0.813 5.290 4.350 0.212 0.000 0.285 20 T C -0.942 173.672 174.700 -0.144 0.000 0.995 20 T CA -0.481 61.517 62.100 -0.170 0.000 0.970 20 T CB 1.216 70.019 68.868 -0.108 0.000 0.976 20 T HN 0.402 nan 8.240 nan 0.000 0.441 21 I N 3.482 123.926 120.570 -0.211 0.000 2.493 21 I HA 0.562 4.859 4.170 0.212 0.000 0.298 21 I C 0.627 176.782 176.117 0.063 0.000 0.998 21 I CA -0.928 60.313 61.300 -0.098 0.000 1.137 21 I CB 2.397 40.272 38.000 -0.208 0.000 1.310 21 I HN 0.927 nan 8.210 nan 0.000 0.445 22 T N 1.283 115.976 114.554 0.232 0.000 2.932 22 T HA 0.674 5.151 4.350 0.212 0.000 0.289 22 T C -0.852 174.095 174.700 0.413 0.000 1.039 22 T CA -0.657 61.654 62.100 0.352 0.000 1.024 22 T CB 1.752 70.731 68.868 0.185 0.000 1.090 22 T HN 0.618 nan 8.240 nan 0.000 0.496 23 c N 1.452 120.270 118.600 0.363 0.000 2.551 23 c HA 0.714 5.411 4.570 0.212 0.000 0.332 23 c C -0.199 174.001 174.090 0.184 0.000 1.139 23 c CA -0.811 55.632 56.329 0.190 0.000 1.328 23 c CB 1.160 43.652 42.510 -0.030 0.000 1.903 23 c HN 1.070 nan 8.230 nan 0.000 0.459 24 R N 2.442 123.014 120.500 0.121 0.000 2.310 24 R HA 0.671 5.138 4.340 0.212 0.000 0.324 24 R C -0.049 176.286 176.300 0.058 0.000 0.955 24 R CA -0.100 56.056 56.100 0.093 0.000 0.830 24 R CB 1.092 31.422 30.300 0.050 0.000 1.154 24 R HN 0.900 nan 8.270 nan 0.000 0.458 25 A N 2.205 125.055 122.820 0.051 0.000 2.407 25 A HA 0.124 4.571 4.320 0.212 0.000 0.248 25 A C 1.057 178.616 177.584 -0.041 0.000 1.082 25 A CA 0.010 52.031 52.037 -0.027 0.000 0.785 25 A CB 0.621 19.569 19.000 -0.088 0.000 1.020 25 A HN 0.949 nan 8.150 nan 0.000 0.489 26 S N 1.161 116.833 115.700 -0.048 0.000 2.603 26 S HA 0.338 4.935 4.470 0.212 0.000 0.229 26 S C 0.790 175.355 174.600 -0.058 0.000 0.972 26 S CA 0.478 58.658 58.200 -0.035 0.000 0.935 26 S CB -0.467 62.726 63.200 -0.012 0.000 0.769 26 S HN 1.649 nan 8.310 nan 0.000 0.536 27 G N 0.285 109.025 108.800 -0.100 0.000 2.687 27 G HA2 0.383 4.470 3.960 0.212 0.000 0.291 27 G HA3 0.383 4.470 3.960 0.212 0.000 0.291 27 G C -1.651 173.122 174.900 -0.211 0.000 1.420 27 G CA -0.954 44.072 45.100 -0.124 0.000 0.796 27 G HN 0.119 nan 8.290 nan 0.000 0.485 28 N N 0.529 119.050 118.700 -0.298 0.000 2.452 28 N HA 0.094 4.961 4.740 0.212 0.000 0.266 28 N C 1.229 176.271 175.510 -0.780 0.000 1.175 28 N CA -0.065 52.680 53.050 -0.509 0.000 0.945 28 N CB 0.709 38.812 38.487 -0.641 0.000 1.063 28 N HN 0.507 nan 8.380 nan 0.000 0.472 29 I N 0.702 120.892 120.570 -0.634 0.000 3.928 29 I HA 0.154 4.451 4.170 0.212 0.000 0.335 29 I C -0.145 175.567 176.117 -0.675 0.000 1.325 29 I CA -0.207 60.677 61.300 -0.694 0.000 1.107 29 I CB -0.090 37.716 38.000 -0.323 0.000 1.014 29 I HN 0.513 nan 8.210 nan 0.000 0.400 30 H N 2.150 120.851 119.070 -0.615 0.000 2.776 30 H HA -0.200 4.493 4.556 0.229 0.000 0.300 30 H C 0.166 175.466 175.328 -0.046 0.000 1.161 30 H CA 0.971 56.763 56.048 -0.427 0.000 1.147 30 H CB -1.751 27.516 29.762 -0.826 0.000 1.366 30 H HN 0.767 nan 8.280 nan 0.000 0.397 31 N N -2.683 116.091 118.700 0.124 0.000 2.909 31 N HA -0.207 4.660 4.740 0.212 0.000 0.242 31 N C -0.815 174.669 175.510 -0.043 0.000 0.975 31 N CA 1.133 54.269 53.050 0.143 0.000 0.921 31 N CB -1.523 37.083 38.487 0.198 0.000 1.112 31 N HN 0.417 nan 8.380 nan 0.000 0.581 32 Y N 0.955 120.989 120.300 -0.444 0.000 2.636 32 Y HA 0.446 5.030 4.550 0.056 0.000 0.334 32 Y C 0.528 175.700 175.900 -1.213 0.000 1.286 32 Y CA -0.314 57.175 58.100 -1.017 0.000 1.688 32 Y CB 0.192 38.207 38.460 -0.741 0.000 1.662 32 Y HN 0.107 nan 8.280 nan 0.000 0.465 33 L N 1.601 122.381 121.223 -0.738 0.000 2.422 33 L HA 0.901 5.368 4.340 0.212 0.000 0.264 33 L C -1.200 175.647 176.870 -0.038 0.000 0.984 33 L CA -0.625 53.919 54.840 -0.494 0.000 0.819 33 L CB 2.076 43.611 42.059 -0.874 0.000 1.330 33 L HN 0.352 nan 8.230 nan 0.000 0.410 34 A N 3.246 126.079 122.820 0.022 0.000 2.454 34 A HA 0.785 5.231 4.320 0.212 0.000 0.302 34 A C -2.291 175.224 177.584 -0.116 0.000 1.079 34 A CA -0.488 51.597 52.037 0.081 0.000 0.731 34 A CB 1.339 20.416 19.000 0.129 0.000 1.299 34 A HN 0.726 nan 8.150 nan 0.000 0.413 35 W N 0.114 121.398 121.300 -0.026 0.000 2.702 35 W HA 0.663 5.452 4.660 0.215 0.000 0.331 35 W C -1.200 175.271 176.519 -0.080 0.000 1.049 35 W CA -0.022 57.374 57.345 0.084 0.000 1.230 35 W CB 1.760 31.282 29.460 0.104 0.000 1.408 35 W HN 0.637 nan 8.180 nan 0.000 0.492 36 Y N 1.476 122.116 120.300 0.566 0.000 2.485 36 Y HA 0.371 5.046 4.550 0.207 0.000 0.345 36 Y C -0.004 176.084 175.900 0.314 0.000 0.998 36 Y CA -1.167 57.160 58.100 0.378 0.000 1.059 36 Y CB 2.233 40.905 38.460 0.354 0.000 1.234 36 Y HN 0.279 nan 8.280 nan 0.000 0.461 37 Q N 2.703 122.647 119.800 0.239 0.000 2.337 37 Q HA 0.404 4.871 4.340 0.212 0.000 0.266 37 Q C -1.636 174.346 176.000 -0.030 0.000 1.023 37 Q CA -0.884 54.824 55.803 -0.159 0.000 0.829 37 Q CB 1.988 30.627 28.738 -0.165 0.000 1.306 37 Q HN 0.799 nan 8.270 nan 0.000 0.449 38 Q N 3.632 123.378 119.800 -0.090 0.000 2.303 38 Q HA 0.349 4.816 4.340 0.212 0.000 0.267 38 Q C -1.276 174.712 176.000 -0.021 0.000 1.011 38 Q CA -0.550 55.262 55.803 0.015 0.000 0.740 38 Q CB 1.456 30.264 28.738 0.118 0.000 1.250 38 Q HN 0.524 nan 8.270 nan 0.000 0.458 39 K N 1.865 122.265 120.400 -0.001 0.000 2.098 39 K HA 0.209 4.656 4.320 0.212 0.000 0.244 39 K C -0.230 176.391 176.600 0.036 0.000 1.014 39 K CA -0.796 55.504 56.287 0.023 0.000 0.917 39 K CB 0.743 33.266 32.500 0.039 0.000 1.072 39 K HN 0.618 nan 8.250 nan 0.000 0.477 40 Q N 0.404 120.234 119.800 0.049 0.000 2.262 40 Q HA 0.000 4.467 4.340 0.212 0.000 0.298 40 Q C 0.645 176.665 176.000 0.033 0.000 1.083 40 Q CA 0.823 56.653 55.803 0.046 0.000 0.962 40 Q CB -0.575 28.192 28.738 0.050 0.000 1.104 40 Q HN 0.887 nan 8.270 nan 0.000 0.376 41 G N 2.414 111.231 108.800 0.029 0.000 2.203 41 G HA2 -0.312 3.775 3.960 0.212 0.000 0.263 41 G HA3 -0.312 3.775 3.960 0.212 0.000 0.263 41 G C -0.140 174.767 174.900 0.011 0.000 1.012 41 G CA 0.834 45.945 45.100 0.019 0.000 0.749 41 G HN 0.568 nan 8.290 nan 0.000 0.512 42 K N -0.479 119.928 120.400 0.011 0.000 2.306 42 K HA 0.640 5.087 4.320 0.212 0.000 0.236 42 K C 0.020 176.616 176.600 -0.006 0.000 1.013 42 K CA -0.657 55.634 56.287 0.006 0.000 0.857 42 K CB 1.491 34.000 32.500 0.016 0.000 1.214 42 K HN 0.101 nan 8.250 nan 0.000 0.449 43 S N 1.980 117.675 115.700 -0.008 0.000 2.586 43 S HA 0.313 4.910 4.470 0.212 0.000 0.274 43 S C -2.349 172.249 174.600 -0.003 0.000 1.281 43 S CA -1.138 57.048 58.200 -0.024 0.000 1.035 43 S CB 0.854 64.043 63.200 -0.019 0.000 0.962 43 S HN 0.341 nan 8.310 nan 0.000 0.512 44 P HA 0.078 nan 4.420 nan 0.000 0.269 44 P C -0.717 176.677 177.300 0.156 0.000 1.211 44 P CA -0.074 63.063 63.100 0.061 0.000 0.781 44 P CB 0.364 32.032 31.700 -0.054 0.000 0.877 45 Q N 1.283 121.221 119.800 0.230 0.000 2.331 45 Q HA 0.434 4.901 4.340 0.212 0.000 0.272 45 Q C -1.510 174.595 176.000 0.174 0.000 1.062 45 Q CA -1.052 54.852 55.803 0.168 0.000 0.806 45 Q CB 1.486 30.264 28.738 0.067 0.000 1.312 45 Q HN 0.244 nan 8.270 nan 0.000 0.431 46 L N 4.460 125.720 121.223 0.061 0.000 2.410 46 L HA 0.167 4.634 4.340 0.212 0.000 0.273 46 L C -0.307 176.493 176.870 -0.116 0.000 1.152 46 L CA 0.735 55.454 54.840 -0.202 0.000 0.855 46 L CB 0.543 42.475 42.059 -0.212 0.000 1.129 46 L HN 0.911 nan 8.230 nan 0.000 0.463 47 L N 4.361 125.514 121.223 -0.115 0.000 2.433 47 L HA 0.321 4.788 4.340 0.212 0.000 0.200 47 L C -0.243 176.605 176.870 -0.037 0.000 1.059 47 L CA 0.083 54.836 54.840 -0.145 0.000 0.835 47 L CB 0.274 42.206 42.059 -0.212 0.000 1.076 47 L HN 0.388 nan 8.230 nan 0.000 0.481 48 V N -0.886 119.070 119.914 0.070 0.000 2.971 48 V HA 0.396 4.643 4.120 0.212 0.000 0.309 48 V C -1.386 174.846 176.094 0.230 0.000 1.130 48 V CA -0.782 61.607 62.300 0.149 0.000 0.964 48 V CB 2.067 34.001 31.823 0.186 0.000 1.029 48 V HN 0.210 nan 8.190 nan 0.000 0.427 49 Y N 0.591 120.923 120.300 0.055 0.000 2.638 49 Y HA 0.689 5.359 4.550 0.199 0.000 0.339 49 Y C 0.164 176.137 175.900 0.122 0.000 1.084 49 Y CA -2.043 56.103 58.100 0.076 0.000 1.068 49 Y CB 0.818 39.272 38.460 -0.010 0.000 1.294 49 Y HN 0.534 nan 8.280 nan 0.000 0.480 50 N N 0.368 119.200 118.700 0.220 0.000 2.721 50 N HA -0.191 4.676 4.740 0.212 0.000 0.249 50 N C 0.705 176.208 175.510 -0.012 0.000 1.072 50 N CA 1.848 54.913 53.050 0.025 0.000 0.710 50 N CB -1.073 37.379 38.487 -0.059 0.000 0.993 50 N HN 1.544 nan 8.380 nan 0.000 0.547 51 A N -1.329 121.514 122.820 0.038 0.000 2.617 51 A HA -0.414 4.033 4.320 0.212 0.000 0.236 51 A C 1.466 179.145 177.584 0.159 0.000 0.514 51 A CA 2.545 54.673 52.037 0.151 0.000 1.126 51 A CB -1.378 17.763 19.000 0.236 0.000 1.393 51 A HN 0.792 nan 8.150 nan 0.000 0.693 52 K N -2.010 118.407 120.400 0.028 0.000 2.517 52 K HA 0.328 4.775 4.320 0.212 0.000 0.210 52 K C -0.172 176.370 176.600 -0.098 0.000 1.166 52 K CA 0.697 56.983 56.287 -0.003 0.000 1.030 52 K CB 0.364 32.871 32.500 0.012 0.000 0.974 52 K HN 0.278 nan 8.250 nan 0.000 0.585 53 T N 2.769 117.161 114.554 -0.270 0.000 2.723 53 T HA 0.274 4.751 4.350 0.212 0.000 0.297 53 T C -0.403 174.110 174.700 -0.312 0.000 0.925 53 T CA -0.533 61.334 62.100 -0.388 0.000 1.030 53 T CB 0.593 68.999 68.868 -0.769 0.000 0.905 53 T HN -0.017 nan 8.240 nan 0.000 0.502 54 L N 3.635 124.808 121.223 -0.084 0.000 2.499 54 L HA 0.354 4.821 4.340 0.212 0.000 0.273 54 L C 1.004 177.949 176.870 0.126 0.000 1.195 54 L CA 0.215 55.067 54.840 0.020 0.000 0.882 54 L CB -0.433 41.645 42.059 0.032 0.000 1.133 54 L HN 0.791 nan 8.230 nan 0.000 0.483 55 A N 3.268 126.184 122.820 0.159 0.000 2.292 55 A HA 0.213 4.660 4.320 0.212 0.000 0.265 55 A C 0.021 177.650 177.584 0.075 0.000 1.133 55 A CA -0.598 51.541 52.037 0.170 0.000 0.807 55 A CB 0.008 19.055 19.000 0.078 0.000 1.102 55 A HN 0.695 nan 8.150 nan 0.000 0.502 56 D N -0.220 120.205 120.400 0.043 0.000 2.458 56 D HA 0.382 5.149 4.640 0.212 0.000 0.243 56 D C 1.279 177.588 176.300 0.015 0.000 1.146 56 D CA 1.885 55.901 54.000 0.026 0.000 0.877 56 D CB 0.570 41.376 40.800 0.010 0.000 1.176 56 D HN 1.103 nan 8.370 nan 0.000 0.461 57 G N 1.486 110.299 108.800 0.022 0.000 2.168 57 G HA2 -0.265 3.822 3.960 0.212 0.000 0.263 57 G HA3 -0.265 3.822 3.960 0.212 0.000 0.263 57 G C 0.316 175.228 174.900 0.019 0.000 0.977 57 G CA 0.253 45.366 45.100 0.021 0.000 0.659 57 G HN 0.491 nan 8.290 nan 0.000 0.533 58 V N 3.339 123.257 119.914 0.006 0.000 2.408 58 V HA 0.403 4.650 4.120 0.212 0.000 0.267 58 V C -0.694 175.446 176.094 0.076 0.000 1.047 58 V CA -1.293 60.993 62.300 -0.023 0.000 0.937 58 V CB 1.141 32.902 31.823 -0.103 0.000 0.999 58 V HN 0.293 nan 8.190 nan 0.000 0.472 59 P HA 0.134 nan 4.420 nan 0.000 0.270 59 P C 0.776 178.190 177.300 0.190 0.000 1.223 59 P CA -0.177 63.025 63.100 0.169 0.000 0.785 59 P CB 0.758 32.565 31.700 0.179 0.000 0.923 60 S N 0.874 116.636 115.700 0.102 0.000 2.465 60 S HA -0.169 4.428 4.470 0.212 0.000 0.241 60 S C 1.654 176.282 174.600 0.047 0.000 1.000 60 S CA 1.175 59.418 58.200 0.071 0.000 0.964 60 S CB -0.659 62.560 63.200 0.032 0.000 0.763 60 S HN 0.604 nan 8.310 nan 0.000 0.512 61 R N 0.355 120.862 120.500 0.012 0.000 2.293 61 R HA 0.026 4.493 4.340 0.212 0.000 0.219 61 R C -0.322 175.832 176.300 -0.242 0.000 1.091 61 R CA 0.687 56.700 56.100 -0.145 0.000 1.004 61 R CB -0.543 29.610 30.300 -0.245 0.000 0.865 61 R HN 0.247 nan 8.270 nan 0.000 0.469 62 F N 1.395 121.298 119.950 -0.078 0.000 2.408 62 F HA 0.318 4.972 4.527 0.213 0.000 0.344 62 F C 0.500 176.241 175.800 -0.099 0.000 1.112 62 F CA -0.510 57.424 58.000 -0.110 0.000 1.096 62 F CB 1.734 40.682 39.000 -0.087 0.000 1.129 62 F HN 0.005 nan 8.300 nan 0.000 0.486 63 S N 2.402 118.127 115.700 0.041 0.000 2.570 63 S HA 0.926 5.523 4.470 0.212 0.000 0.286 63 S C -0.652 173.930 174.600 -0.030 0.000 1.099 63 S CA -0.517 57.683 58.200 0.000 0.000 0.913 63 S CB 1.884 65.063 63.200 -0.034 0.000 1.085 63 S HN 0.923 nan 8.310 nan 0.000 0.480 64 G N 1.126 109.928 108.800 0.003 0.000 2.591 64 G HA2 0.675 4.762 3.960 0.212 0.000 0.306 64 G HA3 0.675 4.762 3.960 0.212 0.000 0.306 64 G C -0.883 174.068 174.900 0.085 0.000 1.334 64 G CA -0.475 44.650 45.100 0.043 0.000 0.981 64 G HN 1.406 nan 8.290 nan 0.000 0.491 65 S N -0.327 115.453 115.700 0.133 0.000 2.638 65 S HA 0.987 5.584 4.470 0.212 0.000 0.274 65 S C -0.113 174.580 174.600 0.156 0.000 1.157 65 S CA -0.308 57.956 58.200 0.107 0.000 0.826 65 S CB 1.942 65.161 63.200 0.032 0.000 1.139 65 S HN 2.456 nan 8.310 nan 0.000 0.474 66 G N -0.139 108.676 108.800 0.025 0.000 2.359 66 G HA2 0.502 4.589 3.960 0.212 0.000 0.314 66 G HA3 0.502 4.589 3.960 0.212 0.000 0.314 66 G C -1.016 173.682 174.900 -0.337 0.000 1.364 66 G CA -0.089 44.870 45.100 -0.234 0.000 0.978 66 G HN 2.181 nan 8.290 nan 0.000 0.615 67 S N -1.073 114.221 115.700 -0.676 0.000 2.560 67 S HA 0.831 5.428 4.470 0.212 0.000 0.283 67 S C 0.931 175.233 174.600 -0.496 0.000 1.141 67 S CA 0.717 58.674 58.200 -0.404 0.000 0.902 67 S CB 1.336 64.411 63.200 -0.208 0.000 1.104 67 S HN 2.994 nan 8.310 nan 0.000 0.454 68 G N 2.844 111.462 108.800 -0.303 0.000 3.181 68 G HA2 -0.413 3.674 3.960 0.212 0.000 0.322 68 G HA3 -0.413 3.674 3.960 0.212 0.000 0.322 68 G C 1.050 175.823 174.900 -0.211 0.000 1.246 68 G CA 1.749 46.657 45.100 -0.321 0.000 0.989 68 G HN 2.230 nan 8.290 nan 0.000 0.607 69 T N -2.656 111.749 114.554 -0.248 0.000 2.978 69 T HA 0.508 4.985 4.350 0.212 0.000 0.248 69 T C 0.925 175.570 174.700 -0.091 0.000 1.018 69 T CA 1.438 63.485 62.100 -0.089 0.000 1.026 69 T CB 0.560 69.363 68.868 -0.107 0.000 1.032 69 T HN 0.624 nan 8.240 nan 0.000 0.485 70 Q N 0.834 120.432 119.800 -0.337 0.000 2.314 70 Q HA 0.579 5.046 4.340 0.212 0.000 0.259 70 Q C -1.975 173.748 176.000 -0.463 0.000 0.951 70 Q CA -0.691 54.974 55.803 -0.230 0.000 0.909 70 Q CB 0.591 29.232 28.738 -0.162 0.000 1.236 70 Q HN 0.565 nan 8.270 nan 0.000 0.444 71 Y N 0.400 120.743 120.300 0.072 0.000 2.545 71 Y HA 0.714 5.391 4.550 0.212 0.000 0.348 71 Y C -0.276 175.812 175.900 0.312 0.000 1.002 71 Y CA -0.762 57.435 58.100 0.162 0.000 1.039 71 Y CB 2.630 41.175 38.460 0.143 0.000 1.271 71 Y HN 0.516 nan 8.280 nan 0.000 0.467 72 S N 2.028 118.005 115.700 0.461 0.000 2.564 72 S HA 0.673 5.270 4.470 0.212 0.000 0.274 72 S C -2.048 172.581 174.600 0.048 0.000 1.124 72 S CA -0.680 57.687 58.200 0.279 0.000 0.869 72 S CB 2.262 65.513 63.200 0.086 0.000 1.105 72 S HN 0.496 nan 8.310 nan 0.000 0.472 73 L N 2.388 123.353 121.223 -0.430 0.000 2.356 73 L HA 0.730 5.197 4.340 0.212 0.000 0.277 73 L C -0.827 175.774 176.870 -0.449 0.000 0.996 73 L CA -0.269 54.118 54.840 -0.754 0.000 0.822 73 L CB 1.358 42.427 42.059 -1.650 0.000 1.256 73 L HN 0.708 nan 8.230 nan 0.000 0.413 74 K N 5.355 125.578 120.400 -0.296 0.000 2.345 74 K HA 0.696 5.143 4.320 0.212 0.000 0.255 74 K C -1.571 174.859 176.600 -0.284 0.000 0.934 74 K CA -0.486 55.651 56.287 -0.249 0.000 0.801 74 K CB 1.280 33.681 32.500 -0.164 0.000 1.137 74 K HN 0.705 nan 8.250 nan 0.000 0.424 75 I N 4.081 124.426 120.570 -0.375 0.000 2.362 75 I HA 0.155 4.452 4.170 0.212 0.000 0.289 75 I C 0.927 176.803 176.117 -0.401 0.000 0.994 75 I CA -0.723 60.234 61.300 -0.573 0.000 1.158 75 I CB 1.674 39.228 38.000 -0.743 0.000 1.315 75 I HN 0.800 nan 8.210 nan 0.000 0.451 76 N N 2.847 121.333 118.700 -0.357 0.000 2.132 76 N HA -0.050 4.817 4.740 0.212 0.000 0.187 76 N C 0.553 175.945 175.510 -0.197 0.000 1.038 76 N CA 0.943 53.856 53.050 -0.228 0.000 0.846 76 N CB 0.429 38.817 38.487 -0.164 0.000 1.012 76 N HN 0.473 nan 8.380 nan 0.000 0.429 77 S N 1.119 116.693 115.700 -0.210 0.000 2.150 77 S HA 0.356 4.953 4.470 0.212 0.000 0.171 77 S C -0.439 174.059 174.600 -0.170 0.000 1.620 77 S CA -0.478 57.632 58.200 -0.149 0.000 1.190 77 S CB -0.111 63.030 63.200 -0.098 0.000 1.102 77 S HN 0.221 nan 8.310 nan 0.000 0.464 78 L N 3.937 125.037 121.223 -0.204 0.000 2.841 78 L HA -0.100 4.367 4.340 0.212 0.000 0.282 78 L C 0.724 177.532 176.870 -0.105 0.000 1.130 78 L CA 0.427 55.126 54.840 -0.234 0.000 0.996 78 L CB 0.138 42.060 42.059 -0.228 0.000 1.364 78 L HN 0.473 nan 8.230 nan 0.000 0.466 79 Q N 5.499 125.240 119.800 -0.099 0.000 2.212 79 Q HA 0.223 4.690 4.340 0.212 0.000 0.238 79 Q C -1.439 174.640 176.000 0.133 0.000 0.955 79 Q CA -1.909 53.908 55.803 0.022 0.000 0.906 79 Q CB 0.603 29.354 28.738 0.021 0.000 1.215 79 Q HN 0.275 nan 8.270 nan 0.000 0.478 80 P HA -0.187 nan 4.420 nan 0.000 0.218 80 P C 0.788 178.330 177.300 0.403 0.000 1.146 80 P CA 1.346 64.670 63.100 0.372 0.000 0.813 80 P CB 0.288 32.096 31.700 0.181 0.000 0.778 81 E N -0.958 119.373 120.200 0.219 0.000 2.476 81 E HA -0.075 4.402 4.350 0.212 0.000 0.191 81 E C 0.257 176.963 176.600 0.176 0.000 1.064 81 E CA 0.616 57.133 56.400 0.195 0.000 0.866 81 E CB -0.633 29.149 29.700 0.137 0.000 0.952 81 E HN 0.242 nan 8.360 nan 0.000 0.492 82 D N 0.443 120.886 120.400 0.073 0.000 2.349 82 D HA 0.054 4.821 4.640 0.212 0.000 0.215 82 D C -0.330 175.960 176.300 -0.017 0.000 1.016 82 D CA 0.072 54.098 54.000 0.043 0.000 0.870 82 D CB -0.211 40.483 40.800 -0.177 0.000 0.917 82 D HN 0.143 nan 8.370 nan 0.000 0.524 83 F N 1.036 121.094 119.950 0.179 0.000 2.506 83 F HA 0.459 5.113 4.527 0.213 0.000 0.371 83 F C 1.476 177.352 175.800 0.126 0.000 1.078 83 F CA 0.179 58.278 58.000 0.164 0.000 1.195 83 F CB 1.077 40.139 39.000 0.103 0.000 1.099 83 F HN -0.138 nan 8.300 nan 0.000 0.548 84 G N 1.132 110.074 108.800 0.236 0.000 2.341 84 G HA2 0.398 4.485 3.960 0.212 0.000 0.299 84 G HA3 0.398 4.485 3.960 0.212 0.000 0.299 84 G C -1.531 173.348 174.900 -0.034 0.000 1.274 84 G CA -0.920 44.214 45.100 0.056 0.000 0.853 84 G HN 0.464 nan 8.290 nan 0.000 0.493 85 S N -1.038 114.572 115.700 -0.151 0.000 2.654 85 S HA 0.762 5.359 4.470 0.212 0.000 0.283 85 S C -1.488 172.846 174.600 -0.443 0.000 1.180 85 S CA -0.181 57.919 58.200 -0.168 0.000 1.021 85 S CB 1.192 64.342 63.200 -0.082 0.000 1.018 85 S HN 0.419 nan 8.310 nan 0.000 0.532 86 Y N 0.313 120.548 120.300 -0.108 0.000 2.373 86 Y HA 0.503 5.179 4.550 0.210 0.000 0.336 86 Y C -1.041 174.840 175.900 -0.030 0.000 0.979 86 Y CA -0.717 57.437 58.100 0.090 0.000 1.080 86 Y CB 1.223 39.768 38.460 0.140 0.000 1.190 86 Y HN 0.588 nan 8.280 nan 0.000 0.446 87 Y N 1.657 122.275 120.300 0.531 0.000 2.485 87 Y HA 0.627 5.304 4.550 0.210 0.000 0.345 87 Y C -0.064 176.141 175.900 0.508 0.000 0.998 87 Y CA -1.311 57.067 58.100 0.464 0.000 1.059 87 Y CB 1.673 40.330 38.460 0.329 0.000 1.234 87 Y HN 0.725 nan 8.280 nan 0.000 0.461 88 c N 1.244 120.034 118.600 0.317 0.000 2.493 88 c HA 0.847 5.544 4.570 0.212 0.000 0.326 88 c C -0.750 173.371 174.090 0.051 0.000 1.200 88 c CA -0.722 55.463 56.329 -0.239 0.000 1.739 88 c CB 1.119 42.987 42.510 -1.070 0.000 2.300 88 c HN 0.938 nan 8.230 nan 0.000 0.500 89 Q N 1.846 121.618 119.800 -0.048 0.000 2.397 89 Q HA 0.491 4.958 4.340 0.212 0.000 0.275 89 Q C -1.037 174.871 176.000 -0.153 0.000 1.090 89 Q CA -0.308 55.337 55.803 -0.263 0.000 0.809 89 Q CB 1.636 30.015 28.738 -0.599 0.000 1.362 89 Q HN 1.031 nan 8.270 nan 0.000 0.431 90 H N 2.273 121.219 119.070 -0.208 0.000 2.479 90 H HA 0.379 5.057 4.556 0.203 0.000 0.335 90 H C -0.980 174.177 175.328 -0.285 0.000 1.142 90 H CA -0.739 55.162 56.048 -0.246 0.000 1.234 90 H CB 0.822 30.473 29.762 -0.185 0.000 1.503 90 H HN 0.699 nan 8.280 nan 0.000 0.510 91 F N 1.211 120.827 119.950 -0.558 0.000 2.835 91 F HA 0.226 4.858 4.527 0.174 0.000 0.342 91 F C 1.176 176.631 175.800 -0.574 0.000 1.202 91 F CA -1.415 55.658 58.000 -1.545 0.000 1.240 91 F CB -0.397 37.321 39.000 -2.136 0.000 1.005 91 F HN 0.596 nan 8.300 nan 0.000 0.507 92 W N 2.465 123.709 121.300 -0.093 0.000 2.409 92 W HA 0.140 4.931 4.660 0.218 0.000 0.299 92 W C -0.242 176.357 176.519 0.133 0.000 1.203 92 W CA 1.562 58.878 57.345 -0.049 0.000 1.298 92 W CB 0.290 29.667 29.460 -0.137 0.000 1.127 92 W HN 0.278 nan 8.180 nan 0.000 0.528 93 S N -1.214 114.620 115.700 0.223 0.000 2.587 93 S HA 0.292 4.889 4.470 0.212 0.000 0.269 93 S C -0.844 174.062 174.600 0.509 0.000 1.154 93 S CA -0.767 57.541 58.200 0.180 0.000 0.824 93 S CB 1.929 65.112 63.200 -0.029 0.000 1.118 93 S HN -0.129 nan 8.310 nan 0.000 0.462 94 T N 3.965 118.697 114.554 0.297 0.000 2.851 94 T HA 0.487 4.964 4.350 0.212 0.000 0.298 94 T C -2.212 172.600 174.700 0.186 0.000 0.977 94 T CA -0.445 61.769 62.100 0.189 0.000 1.126 94 T CB 0.250 69.126 68.868 0.014 0.000 0.916 94 T HN 0.570 nan 8.240 nan 0.000 0.529 95 P HA 0.224 nan 4.420 nan 0.000 0.282 95 P C -0.811 176.604 177.300 0.192 0.000 1.249 95 P CA -0.726 62.460 63.100 0.142 0.000 0.806 95 P CB 0.780 32.540 31.700 0.099 0.000 0.984 96 W N 2.735 123.885 121.300 -0.251 0.000 1.836 96 W HA 0.125 4.894 4.660 0.182 0.000 0.449 96 W C 0.762 176.960 176.519 -0.534 0.000 0.787 96 W CA -0.309 56.688 57.345 -0.581 0.000 1.729 96 W CB -1.308 27.941 29.460 -0.352 0.000 1.802 96 W HN 0.256 nan 8.180 nan 0.000 0.257 97 T N -1.232 113.186 114.554 -0.227 0.000 2.860 97 T HA 0.407 4.884 4.350 0.212 0.000 0.299 97 T C -0.126 174.496 174.700 -0.130 0.000 1.045 97 T CA -0.272 61.818 62.100 -0.016 0.000 1.071 97 T CB 1.185 70.167 68.868 0.189 0.000 0.985 97 T HN -0.018 nan 8.240 nan 0.000 0.537 98 F N -0.004 120.000 119.950 0.089 0.000 2.450 98 F HA 0.627 5.286 4.527 0.221 0.000 0.328 98 F C 1.300 177.187 175.800 0.145 0.000 1.068 98 F CA -0.435 57.628 58.000 0.106 0.000 1.007 98 F CB 1.106 40.145 39.000 0.066 0.000 1.251 98 F HN 0.937 nan 8.300 nan 0.000 0.492 99 G N -0.155 108.887 108.800 0.404 0.000 2.616 99 G HA2 0.379 4.466 3.960 0.212 0.000 0.268 99 G HA3 0.379 4.466 3.960 0.212 0.000 0.268 99 G C 0.940 176.051 174.900 0.351 0.000 1.213 99 G CA -0.254 45.015 45.100 0.282 0.000 0.926 99 G HN 0.907 nan 8.290 nan 0.000 0.523 100 G N -1.439 107.505 108.800 0.240 0.000 2.598 100 G HA2 0.453 4.540 3.960 0.212 0.000 0.215 100 G HA3 0.453 4.540 3.960 0.212 0.000 0.215 100 G C 0.985 176.008 174.900 0.205 0.000 1.131 100 G CA 1.011 46.242 45.100 0.219 0.000 0.785 100 G HN 1.987 nan 8.290 nan 0.000 0.539 101 G N -2.096 106.748 108.800 0.074 0.000 2.675 101 G HA2 0.194 4.281 3.960 0.212 0.000 0.686 101 G HA3 0.194 4.281 3.960 0.212 0.000 0.686 101 G C -0.653 174.150 174.900 -0.163 0.000 1.215 101 G CA -0.374 44.481 45.100 -0.409 0.000 0.777 101 G HN 0.616 nan 8.290 nan 0.000 0.638 102 T N 1.402 115.860 114.554 -0.160 0.000 2.881 102 T HA 0.546 5.023 4.350 0.212 0.000 0.291 102 T C 0.088 174.812 174.700 0.041 0.000 0.990 102 T CA -0.566 61.545 62.100 0.018 0.000 0.976 102 T CB 1.625 70.570 68.868 0.129 0.000 0.970 102 T HN 0.750 nan 8.240 nan 0.000 0.438 103 K N 3.298 123.729 120.400 0.052 0.000 2.183 103 K HA 0.568 5.015 4.320 0.212 0.000 0.274 103 K C -0.965 175.736 176.600 0.169 0.000 1.009 103 K CA -0.792 55.556 56.287 0.100 0.000 0.888 103 K CB 0.674 33.224 32.500 0.083 0.000 1.078 103 K HN 0.332 nan 8.250 nan 0.000 0.459 104 L N 4.970 126.342 121.223 0.248 0.000 2.262 104 L HA 0.295 4.762 4.340 0.212 0.000 0.288 104 L C -1.173 175.946 176.870 0.415 0.000 1.035 104 L CA 0.052 55.069 54.840 0.295 0.000 0.820 104 L CB 0.913 43.146 42.059 0.291 0.000 1.204 104 L HN 0.737 nan 8.230 nan 0.000 0.424 105 E N 4.129 124.554 120.200 0.376 0.000 2.263 105 E HA 0.550 5.027 4.350 0.212 0.000 0.264 105 E C -0.748 176.005 176.600 0.254 0.000 0.923 105 E CA -0.799 55.804 56.400 0.339 0.000 0.802 105 E CB 1.482 31.392 29.700 0.349 0.000 1.228 105 E HN 0.398 nan 8.360 nan 0.000 0.417 106 I N 1.598 122.133 120.570 -0.058 0.000 2.517 106 I HA 0.049 4.346 4.170 0.212 0.000 0.285 106 I C 0.665 176.746 176.117 -0.059 0.000 1.106 106 I CA -0.268 60.879 61.300 -0.256 0.000 1.402 106 I CB 0.243 37.952 38.000 -0.484 0.000 1.399 106 I HN 0.443 nan 8.210 nan 0.000 0.535 107 K N 7.768 128.169 120.400 0.001 0.000 2.326 107 K HA 0.361 4.808 4.320 0.212 0.000 0.275 107 K C -0.254 176.224 176.600 -0.202 0.000 1.018 107 K CA -0.249 56.045 56.287 0.011 0.000 0.962 107 K CB 0.740 33.284 32.500 0.073 0.000 0.953 107 K HN 0.758 nan 8.250 nan 0.000 0.475 108 R N 1.139 121.389 120.500 -0.417 0.000 2.733 108 R HA 0.558 5.025 4.340 0.212 0.000 0.272 108 R C -1.476 174.633 176.300 -0.318 0.000 1.029 108 R CA -1.058 54.784 56.100 -0.430 0.000 0.888 108 R CB 0.657 30.598 30.300 -0.599 0.000 1.251 108 R HN 0.485 nan 8.270 nan 0.000 0.464 109 A N 0.926 123.657 122.820 -0.148 0.000 2.366 109 A HA 0.274 4.721 4.320 0.212 0.000 0.249 109 A C -0.597 177.066 177.584 0.132 0.000 1.084 109 A CA -0.273 51.771 52.037 0.013 0.000 0.794 109 A CB -0.082 18.929 19.000 0.019 0.000 1.034 109 A HN 0.691 nan 8.150 nan 0.000 0.491 110 D N 0.137 120.681 120.400 0.241 0.000 2.400 110 D HA 0.456 5.223 4.640 0.212 0.000 0.238 110 D C 0.058 176.526 176.300 0.280 0.000 1.157 110 D CA 1.356 55.566 54.000 0.350 0.000 0.889 110 D CB 0.830 41.777 40.800 0.245 0.000 1.199 110 D HN 0.768 nan 8.370 nan 0.000 0.436 111 A N 0.544 123.579 122.820 0.359 0.000 2.427 111 A HA 0.682 5.129 4.320 0.212 0.000 0.298 111 A C -0.600 177.158 177.584 0.290 0.000 1.036 111 A CA -0.691 51.502 52.037 0.260 0.000 0.701 111 A CB 1.463 20.599 19.000 0.226 0.000 1.250 111 A HN 0.557 nan 8.150 nan 0.000 0.412 112 A N 3.521 126.459 122.820 0.195 0.000 2.322 112 A HA 0.819 5.266 4.320 0.212 0.000 0.269 112 A C -2.293 175.335 177.584 0.074 0.000 1.094 112 A CA -1.510 50.602 52.037 0.124 0.000 0.807 112 A CB -0.134 18.929 19.000 0.106 0.000 1.047 112 A HN 0.611 nan 8.150 nan 0.000 0.487 113 P HA 0.191 nan 4.420 nan 0.000 0.274 113 P C -0.528 176.804 177.300 0.053 0.000 1.231 113 P CA 0.027 63.161 63.100 0.057 0.000 0.790 113 P CB 0.562 32.169 31.700 -0.155 0.000 0.951 114 T N 1.628 116.243 114.554 0.101 0.000 2.811 114 T HA 0.278 4.755 4.350 0.212 0.000 0.309 114 T C 0.305 175.057 174.700 0.086 0.000 1.005 114 T CA -0.313 61.834 62.100 0.079 0.000 0.955 114 T CB -0.131 68.791 68.868 0.090 0.000 0.970 114 T HN 0.083 nan 8.240 nan 0.000 0.496 115 V N 3.297 123.234 119.914 0.039 0.000 2.686 115 V HA 0.612 4.859 4.120 0.212 0.000 0.295 115 V C 0.308 176.415 176.094 0.022 0.000 1.057 115 V CA -0.556 61.760 62.300 0.028 0.000 1.012 115 V CB 1.596 33.393 31.823 -0.043 0.000 1.006 115 V HN 0.899 nan 8.190 nan 0.000 0.477 116 S N 3.799 119.515 115.700 0.027 0.000 2.566 116 S HA 0.597 5.193 4.470 0.212 0.000 0.273 116 S C -0.748 173.661 174.600 -0.317 0.000 1.157 116 S CA -0.381 57.740 58.200 -0.133 0.000 0.938 116 S CB 1.738 64.951 63.200 0.021 0.000 1.087 116 S HN 0.686 nan 8.310 nan 0.000 0.474 117 I N 2.584 122.870 120.570 -0.473 0.000 2.607 117 I HA 0.719 5.016 4.170 0.212 0.000 0.305 117 I C -1.843 173.837 176.117 -0.728 0.000 0.995 117 I CA -1.115 59.996 61.300 -0.315 0.000 1.148 117 I CB 0.997 39.017 38.000 0.034 0.000 1.323 117 I HN 0.603 nan 8.210 nan 0.000 0.461 118 F N 6.968 126.887 119.950 -0.051 0.000 2.562 118 F HA 0.498 5.152 4.527 0.211 0.000 0.319 118 F C -2.206 173.382 175.800 -0.353 0.000 1.154 118 F CA -1.951 55.935 58.000 -0.189 0.000 0.931 118 F CB 1.379 40.283 39.000 -0.161 0.000 1.198 118 F HN 0.260 nan 8.300 nan 0.000 0.444 119 P HA 0.205 nan 4.420 nan 0.000 0.274 119 P C -2.727 174.346 177.300 -0.378 0.000 1.260 119 P CA -1.521 61.033 63.100 -0.910 0.000 0.793 119 P CB 0.108 31.065 31.700 -1.239 0.000 1.048 120 P HA 0.064 nan 4.420 nan 0.000 0.276 120 P C 0.063 177.235 177.300 -0.215 0.000 1.230 120 P CA 0.171 63.066 63.100 -0.343 0.000 0.776 120 P CB 0.113 31.453 31.700 -0.599 0.000 0.888 121 S N 1.253 116.859 115.700 -0.157 0.000 2.562 121 S HA 0.040 4.637 4.470 0.212 0.000 0.281 121 S C 1.448 175.999 174.600 -0.082 0.000 1.333 121 S CA 0.076 58.216 58.200 -0.099 0.000 1.052 121 S CB 0.273 63.425 63.200 -0.081 0.000 0.884 121 S HN 0.485 nan 8.310 nan 0.000 0.506 122 S N 1.830 117.503 115.700 -0.046 0.000 2.402 122 S HA -0.242 4.354 4.470 0.212 0.000 0.233 122 S C 1.323 175.906 174.600 -0.029 0.000 1.030 122 S CA 1.428 59.614 58.200 -0.023 0.000 1.003 122 S CB -0.803 62.394 63.200 -0.006 0.000 0.813 122 S HN 0.871 nan 8.310 nan 0.000 0.477 123 E N 0.996 121.174 120.200 -0.037 0.000 2.150 123 E HA -0.161 4.316 4.350 0.212 0.000 0.193 123 E C 2.325 178.898 176.600 -0.045 0.000 0.985 123 E CA 1.078 57.457 56.400 -0.035 0.000 0.814 123 E CB -0.190 29.488 29.700 -0.036 0.000 0.752 123 E HN 0.698 nan 8.360 nan 0.000 0.466 124 Q N 0.676 120.435 119.800 -0.067 0.000 2.096 124 Q HA -0.085 4.381 4.340 0.212 0.000 0.197 124 Q C 2.287 178.242 176.000 -0.075 0.000 0.964 124 Q CA 0.524 56.278 55.803 -0.081 0.000 0.838 124 Q CB 0.125 28.792 28.738 -0.119 0.000 0.906 124 Q HN 0.288 nan 8.270 nan 0.000 0.444 125 L N 0.187 121.365 121.223 -0.074 0.000 2.043 125 L HA -0.226 4.241 4.340 0.212 0.000 0.212 125 L C 2.367 179.231 176.870 -0.010 0.000 1.075 125 L CA 1.634 56.452 54.840 -0.037 0.000 0.752 125 L CB -0.773 41.288 42.059 0.003 0.000 0.891 125 L HN 0.260 nan 8.230 nan 0.000 0.432 126 T N -1.103 113.443 114.554 -0.012 0.000 2.869 126 T HA -0.155 4.322 4.350 0.212 0.000 0.270 126 T C 1.641 176.336 174.700 -0.009 0.000 1.082 126 T CA 1.521 63.617 62.100 -0.006 0.000 1.123 126 T CB -0.129 68.734 68.868 -0.009 0.000 0.856 126 T HN 0.268 nan 8.240 nan 0.000 0.499 127 S N -0.193 115.496 115.700 -0.019 0.000 2.582 127 S HA 0.429 5.026 4.470 0.212 0.000 0.234 127 S C 1.679 176.270 174.600 -0.016 0.000 0.961 127 S CA 0.173 58.362 58.200 -0.019 0.000 0.953 127 S CB 0.252 63.435 63.200 -0.027 0.000 0.800 127 S HN 0.689 nan 8.310 nan 0.000 0.471 128 G N 1.185 109.980 108.800 -0.008 0.000 2.189 128 G HA2 -0.205 3.882 3.960 0.212 0.000 0.267 128 G HA3 -0.205 3.882 3.960 0.212 0.000 0.267 128 G C 0.288 175.183 174.900 -0.009 0.000 0.975 128 G CA 0.013 45.114 45.100 0.002 0.000 0.644 128 G HN 0.842 nan 8.290 nan 0.000 0.537 129 G N -1.230 107.548 108.800 -0.037 0.000 2.489 129 G HA2 0.923 5.010 3.960 0.212 0.000 0.327 129 G HA3 0.923 5.010 3.960 0.212 0.000 0.327 129 G C -0.467 174.357 174.900 -0.125 0.000 1.189 129 G CA -0.109 44.952 45.100 -0.065 0.000 0.962 129 G HN 1.706 nan 8.290 nan 0.000 0.486 130 A N 0.241 122.954 122.820 -0.179 0.000 2.485 130 A HA 0.688 5.135 4.320 0.212 0.000 0.285 130 A C -0.576 176.804 177.584 -0.340 0.000 1.045 130 A CA -0.454 51.374 52.037 -0.347 0.000 0.792 130 A CB 1.222 19.912 19.000 -0.516 0.000 1.307 130 A HN 0.855 nan 8.150 nan 0.000 0.406 131 S N 1.090 116.591 115.700 -0.332 0.000 2.552 131 S HA 0.597 5.194 4.470 0.212 0.000 0.314 131 S C -0.254 174.163 174.600 -0.306 0.000 1.099 131 S CA -0.531 57.492 58.200 -0.297 0.000 1.070 131 S CB 1.518 64.588 63.200 -0.217 0.000 0.998 131 S HN 0.759 nan 8.310 nan 0.000 0.474 132 V N 3.830 123.543 119.914 -0.335 0.000 2.407 132 V HA 0.501 4.748 4.120 0.212 0.000 0.278 132 V C 0.055 176.076 176.094 -0.121 0.000 1.037 132 V CA -0.612 61.579 62.300 -0.181 0.000 0.900 132 V CB 1.245 33.004 31.823 -0.105 0.000 0.983 132 V HN 0.649 nan 8.190 nan 0.000 0.459 133 V N 3.198 123.156 119.914 0.073 0.000 2.881 133 V HA 0.562 4.809 4.120 0.212 0.000 0.316 133 V C -0.267 175.977 176.094 0.251 0.000 1.070 133 V CA -0.497 61.852 62.300 0.082 0.000 0.976 133 V CB 2.035 33.743 31.823 -0.193 0.000 1.038 133 V HN 1.001 nan 8.190 nan 0.000 0.446 134 c N 3.895 122.558 118.600 0.105 0.000 2.599 134 c HA 0.645 5.341 4.570 0.212 0.000 0.354 134 c C -1.185 172.877 174.090 -0.046 0.000 1.092 134 c CA -0.692 55.665 56.329 0.046 0.000 1.280 134 c CB 0.021 42.533 42.510 0.004 0.000 1.829 134 c HN 0.653 nan 8.230 nan 0.000 0.454 135 F N 5.797 125.891 119.950 0.241 0.000 2.415 135 F HA 0.668 5.322 4.527 0.211 0.000 0.348 135 F C -0.040 175.822 175.800 0.103 0.000 1.119 135 F CA -0.931 57.174 58.000 0.175 0.000 1.069 135 F CB 1.386 40.532 39.000 0.244 0.000 1.124 135 F HN 0.258 nan 8.300 nan 0.000 0.472 136 L N 4.335 125.731 121.223 0.289 0.000 2.356 136 L HA 0.359 4.826 4.340 0.212 0.000 0.264 136 L C -0.348 176.736 176.870 0.357 0.000 1.029 136 L CA -0.303 54.653 54.840 0.194 0.000 0.897 136 L CB 0.517 42.589 42.059 0.022 0.000 1.256 136 L HN 0.499 nan 8.230 nan 0.000 0.444 137 N N 1.742 120.613 118.700 0.284 0.000 2.492 137 N HA 0.346 5.213 4.740 0.212 0.000 0.289 137 N C -0.399 175.250 175.510 0.230 0.000 1.133 137 N CA -0.903 52.283 53.050 0.226 0.000 0.961 137 N CB 0.540 39.096 38.487 0.115 0.000 1.186 137 N HN 0.476 nan 8.380 nan 0.000 0.493 138 N N 0.445 119.212 118.700 0.112 0.000 2.650 138 N HA -0.220 4.647 4.740 0.212 0.000 0.272 138 N C -1.487 174.120 175.510 0.162 0.000 1.058 138 N CA 0.672 53.759 53.050 0.063 0.000 0.765 138 N CB -1.313 37.206 38.487 0.052 0.000 0.902 138 N HN 0.372 nan 8.380 nan 0.000 0.551 139 F N -1.689 118.345 119.950 0.139 0.000 2.618 139 F HA 0.874 5.528 4.527 0.211 0.000 0.332 139 F C -0.361 175.649 175.800 0.350 0.000 1.061 139 F CA -1.531 56.540 58.000 0.118 0.000 0.974 139 F CB 1.400 40.299 39.000 -0.169 0.000 1.310 139 F HN 0.044 nan 8.300 nan 0.000 0.491 140 Y N 1.436 122.046 120.300 0.516 0.000 2.409 140 Y HA 0.400 5.077 4.550 0.211 0.000 0.321 140 Y C -2.996 173.207 175.900 0.505 0.000 1.209 140 Y CA -2.060 56.326 58.100 0.477 0.000 1.086 140 Y CB 2.007 40.632 38.460 0.276 0.000 1.320 140 Y HN 0.542 nan 8.280 nan 0.000 0.440 141 P HA 0.024 nan 4.420 nan 0.000 0.275 141 P C -0.176 177.101 177.300 -0.038 0.000 1.270 141 P CA 0.019 62.735 63.100 -0.639 0.000 0.791 141 P CB 0.838 32.281 31.700 -0.429 0.000 1.089 142 K N -0.535 119.635 120.400 -0.383 0.000 2.459 142 K HA 0.021 4.468 4.320 0.212 0.000 0.193 142 K C -0.402 176.251 176.600 0.089 0.000 1.030 142 K CA 0.587 56.708 56.287 -0.276 0.000 1.026 142 K CB -0.939 30.811 32.500 -1.250 0.000 0.809 142 K HN 0.198 nan 8.250 nan 0.000 0.504 143 D N 1.484 121.891 120.400 0.012 0.000 2.358 143 D HA 0.252 5.019 4.640 0.212 0.000 0.258 143 D C -0.897 175.493 176.300 0.151 0.000 1.223 143 D CA 0.356 54.367 54.000 0.019 0.000 0.886 143 D CB 0.354 41.113 40.800 -0.068 0.000 1.120 143 D HN 0.260 nan 8.370 nan 0.000 0.482 144 I N 2.750 123.422 120.570 0.169 0.000 2.841 144 I HA 0.329 4.626 4.170 0.212 0.000 0.298 144 I C -1.697 174.489 176.117 0.115 0.000 1.304 144 I CA -0.765 60.606 61.300 0.118 0.000 1.019 144 I CB 1.873 39.814 38.000 -0.099 0.000 1.282 144 I HN 0.178 nan 8.210 nan 0.000 0.432 145 N N 5.349 124.075 118.700 0.043 0.000 2.461 145 N HA 0.413 5.279 4.740 0.212 0.000 0.284 145 N C -1.465 174.036 175.510 -0.015 0.000 1.049 145 N CA -0.221 52.858 53.050 0.048 0.000 0.889 145 N CB 2.525 41.033 38.487 0.034 0.000 1.365 145 N HN 0.242 nan 8.380 nan 0.000 0.499 146 V N 3.001 122.905 119.914 -0.017 0.000 2.539 146 V HA 0.461 4.708 4.120 0.212 0.000 0.292 146 V C 0.074 176.106 176.094 -0.104 0.000 1.045 146 V CA -0.356 61.871 62.300 -0.121 0.000 0.945 146 V CB 1.527 33.260 31.823 -0.150 0.000 0.993 146 V HN 0.425 nan 8.190 nan 0.000 0.464 147 K N 3.387 123.665 120.400 -0.202 0.000 2.565 147 K HA 0.372 4.819 4.320 0.212 0.000 0.249 147 K C -1.602 174.875 176.600 -0.206 0.000 0.958 147 K CA -0.457 55.764 56.287 -0.110 0.000 0.806 147 K CB 2.022 34.490 32.500 -0.052 0.000 1.194 147 K HN 0.581 nan 8.250 nan 0.000 0.434 148 W N 2.200 123.502 121.300 0.002 0.000 2.375 148 W HA 0.394 5.181 4.660 0.211 0.000 0.336 148 W C 0.151 176.663 176.519 -0.012 0.000 1.160 148 W CA -0.250 57.099 57.345 0.006 0.000 1.266 148 W CB 1.099 30.573 29.460 0.022 0.000 1.195 148 W HN 0.188 nan 8.180 nan 0.000 0.599 149 K N 2.515 123.075 120.400 0.267 0.000 2.523 149 K HA 0.526 4.973 4.320 0.212 0.000 0.257 149 K C -1.369 175.250 176.600 0.033 0.000 0.932 149 K CA -0.861 55.483 56.287 0.094 0.000 0.812 149 K CB 2.261 34.765 32.500 0.007 0.000 1.326 149 K HN 0.317 nan 8.250 nan 0.000 0.433 150 I N 2.817 123.328 120.570 -0.098 0.000 2.495 150 I HA 0.149 4.446 4.170 0.212 0.000 0.277 150 I C -0.835 175.105 176.117 -0.294 0.000 1.045 150 I CA -0.373 60.733 61.300 -0.324 0.000 1.135 150 I CB 1.297 39.071 38.000 -0.376 0.000 1.241 150 I HN 0.652 nan 8.210 nan 0.000 0.469 151 D N 5.233 125.468 120.400 -0.275 0.000 2.737 151 D HA -0.159 4.608 4.640 0.212 0.000 0.243 151 D C 1.175 177.416 176.300 -0.099 0.000 1.109 151 D CA 1.384 55.290 54.000 -0.157 0.000 0.702 151 D CB -0.845 39.911 40.800 -0.074 0.000 1.068 151 D HN 1.094 nan 8.370 nan 0.000 0.432 152 G N -0.750 107.994 108.800 -0.093 0.000 2.228 152 G HA2 -0.372 3.715 3.960 0.212 0.000 0.270 152 G HA3 -0.372 3.715 3.960 0.212 0.000 0.270 152 G C 0.457 175.331 174.900 -0.044 0.000 0.976 152 G CA 0.820 45.885 45.100 -0.059 0.000 0.636 152 G HN 0.616 nan 8.290 nan 0.000 0.542 153 S N 0.813 116.481 115.700 -0.054 0.000 2.475 153 S HA 0.467 5.064 4.470 0.212 0.000 0.281 153 S C 0.272 174.859 174.600 -0.020 0.000 1.198 153 S CA -0.467 57.712 58.200 -0.036 0.000 1.063 153 S CB 1.851 65.025 63.200 -0.043 0.000 0.972 153 S HN 0.514 nan 8.310 nan 0.000 0.486 154 E N 1.533 121.734 120.200 0.002 0.000 2.436 154 E HA 0.072 4.549 4.350 0.212 0.000 0.262 154 E C -0.038 176.586 176.600 0.040 0.000 1.063 154 E CA -0.045 56.373 56.400 0.031 0.000 0.944 154 E CB 0.442 30.159 29.700 0.029 0.000 0.950 154 E HN 0.353 nan 8.360 nan 0.000 0.444 155 R N 2.430 122.982 120.500 0.087 0.000 2.500 155 R HA 0.129 4.596 4.340 0.212 0.000 0.299 155 R C -0.299 176.064 176.300 0.105 0.000 1.038 155 R CA -0.078 56.068 56.100 0.076 0.000 0.903 155 R CB 0.833 31.177 30.300 0.073 0.000 1.177 155 R HN 0.626 nan 8.270 nan 0.000 0.455 156 Q N 1.558 121.400 119.800 0.071 0.000 2.259 156 Q HA 0.190 4.656 4.340 0.212 0.000 0.201 156 Q C -0.361 175.675 176.000 0.060 0.000 0.938 156 Q CA 0.703 56.553 55.803 0.078 0.000 0.872 156 Q CB 0.395 29.170 28.738 0.062 0.000 0.971 156 Q HN 0.599 nan 8.270 nan 0.000 0.494 157 N N -0.846 117.874 118.700 0.032 0.000 2.509 157 N HA 0.440 5.307 4.740 0.212 0.000 0.287 157 N C 0.347 175.848 175.510 -0.016 0.000 1.121 157 N CA 0.442 53.501 53.050 0.015 0.000 0.977 157 N CB 1.396 39.890 38.487 0.012 0.000 1.167 157 N HN 0.170 nan 8.380 nan 0.000 0.476 158 G N -1.022 107.761 108.800 -0.029 0.000 2.213 158 G HA2 -0.254 3.833 3.960 0.212 0.000 0.226 158 G HA3 -0.254 3.833 3.960 0.212 0.000 0.226 158 G C -0.256 174.575 174.900 -0.115 0.000 0.992 158 G CA -0.063 44.992 45.100 -0.076 0.000 0.632 158 G HN 0.473 nan 8.290 nan 0.000 0.511 159 V N 2.623 122.498 119.914 -0.066 0.000 2.530 159 V HA 0.632 4.879 4.120 0.212 0.000 0.282 159 V C 0.506 176.607 176.094 0.011 0.000 1.048 159 V CA -0.436 61.842 62.300 -0.038 0.000 0.997 159 V CB 1.773 33.661 31.823 0.110 0.000 0.987 159 V HN 0.387 nan 8.190 nan 0.000 0.477 160 L N 5.667 126.891 121.223 0.002 0.000 2.372 160 L HA 0.617 5.084 4.340 0.212 0.000 0.273 160 L C -1.002 175.881 176.870 0.020 0.000 0.989 160 L CA -0.141 54.709 54.840 0.016 0.000 0.841 160 L CB 1.521 43.572 42.059 -0.014 0.000 1.225 160 L HN 0.653 nan 8.230 nan 0.000 0.414 161 N N 2.508 121.221 118.700 0.021 0.000 2.417 161 N HA 0.574 5.441 4.740 0.212 0.000 0.300 161 N C -0.899 174.542 175.510 -0.115 0.000 1.102 161 N CA -0.291 52.690 53.050 -0.115 0.000 0.886 161 N CB 2.251 40.618 38.487 -0.199 0.000 1.203 161 N HN 0.547 nan 8.380 nan 0.000 0.496 162 S N 0.249 115.779 115.700 -0.284 0.000 2.588 162 S HA 0.710 5.307 4.470 0.212 0.000 0.275 162 S C -1.952 172.543 174.600 -0.176 0.000 1.130 162 S CA -0.689 57.484 58.200 -0.045 0.000 0.855 162 S CB 0.940 64.166 63.200 0.044 0.000 1.116 162 S HN 0.453 nan 8.310 nan 0.000 0.472 163 W N 2.143 123.524 121.300 0.134 0.000 3.032 163 W HA 0.364 5.152 4.660 0.213 0.000 0.335 163 W C -0.111 176.479 176.519 0.118 0.000 1.154 163 W CA -0.643 56.791 57.345 0.148 0.000 1.204 163 W CB 1.767 31.317 29.460 0.151 0.000 1.416 163 W HN 0.853 nan 8.180 nan 0.000 0.521 164 T N -1.134 113.624 114.554 0.340 0.000 2.881 164 T HA 0.334 4.811 4.350 0.212 0.000 0.278 164 T C -0.050 174.793 174.700 0.239 0.000 0.982 164 T CA -0.638 61.584 62.100 0.203 0.000 0.989 164 T CB 1.611 70.537 68.868 0.098 0.000 1.058 164 T HN 0.328 nan 8.240 nan 0.000 0.529 165 D N -0.234 120.247 120.400 0.136 0.000 2.340 165 D HA 0.120 4.887 4.640 0.212 0.000 0.251 165 D C 0.029 176.288 176.300 -0.069 0.000 1.080 165 D CA -0.822 53.251 54.000 0.123 0.000 0.971 165 D CB 0.646 41.502 40.800 0.093 0.000 1.137 165 D HN 0.761 nan 8.370 nan 0.000 0.475 166 Q N 0.747 120.382 119.800 -0.276 0.000 2.520 166 Q HA -0.118 4.349 4.340 0.212 0.000 0.320 166 Q C -0.079 175.732 176.000 -0.315 0.000 1.104 166 Q CA 0.119 55.542 55.803 -0.635 0.000 1.062 166 Q CB 0.125 28.502 28.738 -0.601 0.000 1.005 166 Q HN 0.312 nan 8.270 nan 0.000 0.390 167 D N 2.326 122.552 120.400 -0.291 0.000 2.548 167 D HA -0.100 4.667 4.640 0.212 0.000 0.231 167 D C 0.692 176.897 176.300 -0.158 0.000 1.142 167 D CA 0.817 54.711 54.000 -0.177 0.000 0.866 167 D CB 0.926 41.633 40.800 -0.155 0.000 1.190 167 D HN 0.745 nan 8.370 nan 0.000 0.469 168 S N 3.537 119.170 115.700 -0.112 0.000 2.387 168 S HA -0.177 4.420 4.470 0.212 0.000 0.226 168 S C 1.547 176.087 174.600 -0.100 0.000 1.026 168 S CA 0.768 58.909 58.200 -0.099 0.000 0.972 168 S CB -0.092 63.068 63.200 -0.066 0.000 0.814 168 S HN 0.690 nan 8.310 nan 0.000 0.477 169 K N 1.290 121.637 120.400 -0.090 0.000 2.356 169 K HA 0.077 4.524 4.320 0.212 0.000 0.195 169 K C 0.626 177.170 176.600 -0.093 0.000 1.037 169 K CA 1.104 57.343 56.287 -0.081 0.000 1.014 169 K CB -0.036 32.427 32.500 -0.061 0.000 0.815 169 K HN 0.554 nan 8.250 nan 0.000 0.507 170 D N -0.268 120.065 120.400 -0.113 0.000 2.516 170 D HA 0.027 4.794 4.640 0.212 0.000 0.241 170 D C -0.255 175.944 176.300 -0.168 0.000 1.246 170 D CA -0.068 53.860 54.000 -0.120 0.000 0.808 170 D CB 0.325 41.072 40.800 -0.088 0.000 1.147 170 D HN -0.011 nan 8.370 nan 0.000 0.527 171 S N -0.218 115.362 115.700 -0.201 0.000 3.445 171 S HA -0.193 4.404 4.470 0.212 0.000 0.319 171 S C 0.703 175.137 174.600 -0.278 0.000 1.209 171 S CA 1.318 59.360 58.200 -0.264 0.000 0.934 171 S CB -2.584 60.444 63.200 -0.286 0.000 0.999 171 S HN 0.854 nan 8.310 nan 0.000 0.582 172 T N -1.409 113.014 114.554 -0.218 0.000 2.862 172 T HA 0.725 5.202 4.350 0.212 0.000 0.276 172 T C -0.013 174.481 174.700 -0.345 0.000 0.974 172 T CA -0.595 61.436 62.100 -0.115 0.000 0.966 172 T CB 0.831 69.672 68.868 -0.044 0.000 1.072 172 T HN 0.179 nan 8.240 nan 0.000 0.538 173 Y N -0.905 119.232 120.300 -0.272 0.000 2.654 173 Y HA 0.686 5.363 4.550 0.211 0.000 0.327 173 Y C 0.558 176.086 175.900 -0.621 0.000 1.122 173 Y CA -0.841 56.980 58.100 -0.466 0.000 1.227 173 Y CB 2.304 40.375 38.460 -0.649 0.000 1.370 173 Y HN 0.770 nan 8.280 nan 0.000 0.528 174 S N 1.277 116.885 115.700 -0.154 0.000 2.537 174 S HA 0.617 5.214 4.470 0.212 0.000 0.271 174 S C -1.486 173.255 174.600 0.235 0.000 1.148 174 S CA -0.862 57.372 58.200 0.055 0.000 0.868 174 S CB 1.820 65.047 63.200 0.046 0.000 1.115 174 S HN 0.609 nan 8.310 nan 0.000 0.461 175 M N 1.992 121.765 119.600 0.288 0.000 2.550 175 M HA 0.737 5.344 4.480 0.212 0.000 0.292 175 M C -1.677 174.650 176.300 0.045 0.000 1.221 175 M CA -0.326 54.935 55.300 -0.066 0.000 0.873 175 M CB 2.169 34.648 32.600 -0.202 0.000 1.727 175 M HN 0.595 nan 8.290 nan 0.000 0.459 176 S N 1.985 117.652 115.700 -0.055 0.000 2.672 176 S HA 0.599 5.196 4.470 0.212 0.000 0.291 176 S C -1.585 172.999 174.600 -0.026 0.000 1.145 176 S CA -0.466 57.815 58.200 0.135 0.000 1.013 176 S CB 1.668 65.056 63.200 0.314 0.000 1.017 176 S HN 0.759 nan 8.310 nan 0.000 0.487 177 S N 3.412 119.129 115.700 0.028 0.000 2.473 177 S HA 0.735 5.332 4.470 0.212 0.000 0.307 177 S C -0.857 173.880 174.600 0.227 0.000 1.094 177 S CA -0.296 57.983 58.200 0.132 0.000 1.070 177 S CB 1.170 64.506 63.200 0.227 0.000 1.019 177 S HN 0.734 nan 8.310 nan 0.000 0.480 178 T N 5.363 119.967 114.554 0.082 0.000 2.809 178 T HA 0.406 4.882 4.350 0.212 0.000 0.284 178 T C -0.741 173.771 174.700 -0.312 0.000 0.992 178 T CA -0.447 61.595 62.100 -0.096 0.000 0.957 178 T CB 0.934 69.743 68.868 -0.099 0.000 0.942 178 T HN 0.622 nan 8.240 nan 0.000 0.439 179 L N 3.503 124.301 121.223 -0.708 0.000 2.264 179 L HA 0.454 4.921 4.340 0.212 0.000 0.289 179 L C -0.241 176.367 176.870 -0.437 0.000 1.044 179 L CA -0.322 54.053 54.840 -0.776 0.000 0.807 179 L CB 0.930 42.212 42.059 -1.295 0.000 1.192 179 L HN 0.626 nan 8.230 nan 0.000 0.425 180 T N 6.133 120.523 114.554 -0.274 0.000 2.770 180 T HA 0.511 4.988 4.350 0.212 0.000 0.297 180 T C 0.010 174.626 174.700 -0.140 0.000 0.997 180 T CA -0.283 61.701 62.100 -0.192 0.000 0.949 180 T CB 0.695 69.482 68.868 -0.134 0.000 0.941 180 T HN 0.353 nan 8.240 nan 0.000 0.457 181 L N 2.201 123.348 121.223 -0.127 0.000 2.299 181 L HA 0.718 5.185 4.340 0.212 0.000 0.268 181 L C 0.979 177.834 176.870 -0.025 0.000 1.012 181 L CA -1.250 53.564 54.840 -0.044 0.000 0.816 181 L CB 1.420 43.492 42.059 0.021 0.000 1.355 181 L HN 0.555 nan 8.230 nan 0.000 0.457 182 T N -3.710 110.863 114.554 0.033 0.000 2.944 182 T HA 0.262 4.739 4.350 0.212 0.000 0.284 182 T C 0.606 175.360 174.700 0.090 0.000 1.010 182 T CA -0.778 61.344 62.100 0.036 0.000 1.025 182 T CB 1.981 70.874 68.868 0.043 0.000 1.079 182 T HN 0.619 nan 8.240 nan 0.000 0.516 183 K N 0.275 120.722 120.400 0.077 0.000 2.057 183 K HA -0.168 4.279 4.320 0.212 0.000 0.207 183 K C 1.449 178.150 176.600 0.168 0.000 1.049 183 K CA 1.716 58.089 56.287 0.143 0.000 0.931 183 K CB -0.352 32.205 32.500 0.094 0.000 0.714 183 K HN 0.610 nan 8.250 nan 0.000 0.440 184 D N 0.617 121.082 120.400 0.107 0.000 2.133 184 D HA -0.242 4.525 4.640 0.212 0.000 0.192 184 D C 1.773 178.142 176.300 0.116 0.000 1.001 184 D CA 1.613 55.666 54.000 0.089 0.000 0.844 184 D CB -0.120 40.717 40.800 0.061 0.000 0.944 184 D HN 0.480 nan 8.370 nan 0.000 0.447 185 E N -0.996 119.300 120.200 0.161 0.000 2.046 185 E HA -0.208 4.269 4.350 0.212 0.000 0.190 185 E C 2.214 179.030 176.600 0.361 0.000 0.982 185 E CA 0.462 57.008 56.400 0.244 0.000 0.800 185 E CB -0.281 29.550 29.700 0.218 0.000 0.756 185 E HN 0.294 nan 8.360 nan 0.000 0.449 186 Y N 1.947 122.371 120.300 0.206 0.000 2.081 186 Y HA -0.210 4.467 4.550 0.212 0.000 0.280 186 Y C 1.499 177.558 175.900 0.266 0.000 1.163 186 Y CA 2.234 60.481 58.100 0.246 0.000 1.135 186 Y CB -0.096 38.403 38.460 0.066 0.000 0.970 186 Y HN 0.091 nan 8.280 nan 0.000 0.498 187 E N -0.022 120.196 120.200 0.030 0.000 2.485 187 E HA -0.070 4.406 4.350 0.212 0.000 0.194 187 E C 1.498 178.052 176.600 -0.076 0.000 1.098 187 E CA 0.121 56.471 56.400 -0.082 0.000 0.878 187 E CB -0.041 29.675 29.700 0.027 0.000 0.939 187 E HN 0.443 nan 8.360 nan 0.000 0.503 188 R N 0.249 120.704 120.500 -0.074 0.000 2.437 188 R HA 0.080 4.547 4.340 0.212 0.000 0.257 188 R C 0.187 176.184 176.300 -0.505 0.000 0.927 188 R CA 0.126 56.081 56.100 -0.241 0.000 1.078 188 R CB 0.520 30.679 30.300 -0.235 0.000 1.161 188 R HN 0.094 nan 8.270 nan 0.000 0.529 189 H N -1.654 117.361 119.070 -0.091 0.000 2.907 189 H HA 0.277 4.960 4.556 0.212 0.000 0.361 189 H C -0.362 174.832 175.328 -0.223 0.000 1.194 189 H CA -0.717 55.231 56.048 -0.167 0.000 1.152 189 H CB 2.112 31.741 29.762 -0.220 0.000 1.867 189 H HN 0.028 nan 8.280 nan 0.000 0.561 190 N N -0.711 117.891 118.700 -0.164 0.000 2.474 190 N HA -0.006 4.861 4.740 0.212 0.000 0.224 190 N C -0.067 175.255 175.510 -0.314 0.000 1.092 190 N CA -0.045 52.903 53.050 -0.170 0.000 0.844 190 N CB 0.845 39.271 38.487 -0.102 0.000 1.381 190 N HN 0.137 nan 8.380 nan 0.000 0.458 191 S N 0.122 115.551 115.700 -0.453 0.000 2.438 191 S HA 0.397 4.994 4.470 0.212 0.000 0.316 191 S C -1.650 172.524 174.600 -0.710 0.000 1.084 191 S CA -0.511 57.410 58.200 -0.464 0.000 1.107 191 S CB 0.020 63.071 63.200 -0.248 0.000 0.981 191 S HN 0.151 nan 8.310 nan 0.000 0.466 192 Y N 2.664 122.719 120.300 -0.407 0.000 2.356 192 Y HA 0.423 5.099 4.550 0.211 0.000 0.334 192 Y C 0.841 176.663 175.900 -0.131 0.000 0.958 192 Y CA -0.683 57.257 58.100 -0.267 0.000 1.196 192 Y CB 1.649 39.825 38.460 -0.473 0.000 1.137 192 Y HN 0.573 nan 8.280 nan 0.000 0.485 193 T N 0.788 115.398 114.554 0.094 0.000 2.887 193 T HA 0.544 5.021 4.350 0.212 0.000 0.288 193 T C -1.029 173.609 174.700 -0.103 0.000 1.021 193 T CA -0.740 61.362 62.100 0.004 0.000 1.000 193 T CB 1.436 70.270 68.868 -0.057 0.000 1.034 193 T HN 0.750 nan 8.240 nan 0.000 0.467 194 c N 4.141 122.541 118.600 -0.335 0.000 2.319 194 c HA 0.638 5.335 4.570 0.212 0.000 0.323 194 c C -0.400 173.423 174.090 -0.445 0.000 1.277 194 c CA -0.384 55.471 56.329 -0.790 0.000 1.517 194 c CB -0.345 41.625 42.510 -0.901 0.000 2.206 194 c HN 0.982 nan 8.230 nan 0.000 0.486 195 E N 4.285 124.244 120.200 -0.402 0.000 2.129 195 E HA 0.560 5.037 4.350 0.212 0.000 0.268 195 E C -0.520 175.950 176.600 -0.217 0.000 0.900 195 E CA -0.199 56.059 56.400 -0.236 0.000 0.755 195 E CB 1.854 31.459 29.700 -0.158 0.000 1.117 195 E HN 0.824 nan 8.360 nan 0.000 0.410 196 A N 2.860 125.574 122.820 -0.177 0.000 2.304 196 A HA 0.524 4.971 4.320 0.212 0.000 0.323 196 A C -0.275 177.253 177.584 -0.093 0.000 1.195 196 A CA -0.561 51.384 52.037 -0.154 0.000 0.826 196 A CB 0.975 19.862 19.000 -0.188 0.000 1.184 196 A HN 0.462 nan 8.150 nan 0.000 0.496 197 T N 2.498 117.015 114.554 -0.061 0.000 2.791 197 T HA 0.547 5.024 4.350 0.212 0.000 0.288 197 T C -0.680 174.038 174.700 0.029 0.000 0.999 197 T CA -0.007 62.081 62.100 -0.019 0.000 0.952 197 T CB 0.425 69.280 68.868 -0.022 0.000 0.938 197 T HN 0.806 nan 8.240 nan 0.000 0.444 198 H N 1.107 120.122 119.070 -0.091 0.000 2.907 198 H HA 0.469 5.152 4.556 0.211 0.000 0.361 198 H C 1.040 176.343 175.328 -0.041 0.000 1.194 198 H CA -0.974 55.020 56.048 -0.090 0.000 1.152 198 H CB 1.665 31.345 29.762 -0.136 0.000 1.867 198 H HN 0.347 nan 8.280 nan 0.000 0.561 199 K N 0.133 120.139 120.400 -0.658 0.000 2.209 199 K HA -0.101 4.346 4.320 0.212 0.000 0.204 199 K C 0.915 177.422 176.600 -0.154 0.000 1.048 199 K CA 1.823 57.885 56.287 -0.375 0.000 0.940 199 K CB -0.253 31.990 32.500 -0.429 0.000 0.729 199 K HN 0.780 nan 8.250 nan 0.000 0.451 200 T N -1.774 112.767 114.554 -0.022 0.000 3.118 200 T HA 0.066 4.543 4.350 0.212 0.000 0.260 200 T C 0.474 175.221 174.700 0.079 0.000 1.139 200 T CA -0.136 62.031 62.100 0.112 0.000 1.085 200 T CB 0.046 69.071 68.868 0.262 0.000 0.934 200 T HN -0.034 nan 8.240 nan 0.000 0.518 201 S N 0.166 115.898 115.700 0.054 0.000 2.536 201 S HA 0.456 5.053 4.470 0.212 0.000 0.271 201 S C 0.801 175.407 174.600 0.010 0.000 1.134 201 S CA -0.462 57.758 58.200 0.033 0.000 0.897 201 S CB 1.855 65.077 63.200 0.037 0.000 1.094 201 S HN 0.318 nan 8.310 nan 0.000 0.473 202 T N 0.346 114.902 114.554 0.004 0.000 2.942 202 T HA 0.034 4.511 4.350 0.212 0.000 0.265 202 T C 0.831 175.527 174.700 -0.007 0.000 1.062 202 T CA 1.188 63.285 62.100 -0.005 0.000 1.139 202 T CB -0.288 68.577 68.868 -0.005 0.000 0.883 202 T HN 0.719 nan 8.240 nan 0.000 0.468 203 S N 1.688 117.385 115.700 -0.005 0.000 2.525 203 S HA 0.661 5.258 4.470 0.212 0.000 0.290 203 S C -2.958 171.633 174.600 -0.014 0.000 1.152 203 S CA -1.560 56.633 58.200 -0.011 0.000 1.072 203 S CB 1.165 64.358 63.200 -0.011 0.000 1.027 203 S HN 0.146 nan 8.310 nan 0.000 0.500 204 P HA 0.175 nan 4.420 nan 0.000 0.265 204 P C -0.797 176.477 177.300 -0.043 0.000 1.193 204 P CA 0.004 63.081 63.100 -0.038 0.000 0.765 204 P CB 0.148 31.817 31.700 -0.052 0.000 0.823 205 I N 3.215 123.754 120.570 -0.052 0.000 2.396 205 I HA 0.212 4.508 4.170 0.212 0.000 0.289 205 I C 0.526 176.595 176.117 -0.081 0.000 1.056 205 I CA -0.322 60.945 61.300 -0.055 0.000 1.365 205 I CB 0.587 38.552 38.000 -0.059 0.000 1.407 205 I HN 0.098 nan 8.210 nan 0.000 0.509 206 V N 4.422 124.293 119.914 -0.071 0.000 2.735 206 V HA 0.684 4.931 4.120 0.212 0.000 0.310 206 V C -0.782 175.267 176.094 -0.074 0.000 1.061 206 V CA -0.668 61.578 62.300 -0.090 0.000 0.913 206 V CB 2.101 33.877 31.823 -0.079 0.000 1.005 206 V HN 0.582 nan 8.190 nan 0.000 0.428 207 K N 2.999 123.346 120.400 -0.090 0.000 2.443 207 K HA 0.741 5.188 4.320 0.212 0.000 0.252 207 K C -1.073 175.520 176.600 -0.011 0.000 0.933 207 K CA -0.341 55.916 56.287 -0.050 0.000 0.792 207 K CB 2.279 34.739 32.500 -0.068 0.000 1.185 207 K HN 0.947 nan 8.250 nan 0.000 0.425 208 S N 1.654 117.375 115.700 0.035 0.000 2.627 208 S HA 0.786 5.383 4.470 0.212 0.000 0.283 208 S C -1.156 173.548 174.600 0.174 0.000 1.127 208 S CA -0.896 57.341 58.200 0.061 0.000 0.863 208 S CB 1.290 64.484 63.200 -0.012 0.000 1.121 208 S HN 0.530 nan 8.310 nan 0.000 0.479 209 F N -0.727 119.289 119.950 0.109 0.000 2.628 209 F HA 0.589 5.242 4.527 0.211 0.000 0.309 209 F C -1.312 174.588 175.800 0.166 0.000 1.108 209 F CA -0.821 57.247 58.000 0.112 0.000 0.971 209 F CB 0.959 40.026 39.000 0.112 0.000 1.279 209 F HN 0.462 nan 8.300 nan 0.000 0.441 210 N N 3.476 122.287 118.700 0.186 0.000 2.430 210 N HA 0.265 5.132 4.740 0.212 0.000 0.292 210 N C 0.572 176.254 175.510 0.286 0.000 1.051 210 N CA -0.753 52.344 53.050 0.078 0.000 0.917 210 N CB 2.309 40.825 38.487 0.048 0.000 1.164 210 N HN 0.736 nan 8.380 nan 0.000 0.484 211 R N 2.518 123.165 120.500 0.245 0.000 2.070 211 R HA -0.092 4.375 4.340 0.212 0.000 0.233 211 R C 0.390 176.798 176.300 0.181 0.000 1.137 211 R CA 1.648 57.934 56.100 0.310 0.000 0.945 211 R CB -0.077 30.277 30.300 0.089 0.000 0.845 211 R HN 0.593 nan 8.270 nan 0.000 0.430 212 N N 0.456 119.210 118.700 0.090 0.000 2.327 212 N HA 0.020 4.887 4.740 0.212 0.000 0.231 212 N C -0.907 174.641 175.510 0.063 0.000 1.130 212 N CA -0.087 53.002 53.050 0.065 0.000 0.845 212 N CB 0.566 39.069 38.487 0.026 0.000 1.073 212 N HN 0.172 nan 8.380 nan 0.000 0.496 213 E N 1.107 121.361 120.200 0.090 0.000 2.969 213 E HA 0.214 4.691 4.350 0.212 0.000 0.213 213 E C -1.427 175.228 176.600 0.092 0.000 1.107 213 E CA -0.337 56.108 56.400 0.074 0.000 1.007 213 E CB 0.648 30.388 29.700 0.066 0.000 1.326 213 E HN 0.241 nan 8.360 nan 0.000 0.432 214 C N 0.000 119.347 119.300 0.078 0.000 2.653 214 C HA 0.000 4.587 4.460 0.212 0.000 0.325 214 C CA 0.000 59.062 59.018 0.074 0.000 1.963 214 C CB 0.000 27.798 27.740 0.096 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568