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 1mcf_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.317 177.300 0.029 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 S N -0.257 115.459 115.700 0.027 0.000 2.416 2 S HA 0.566 5.036 4.470 0.000 0.000 0.302 2 S C 0.382 174.998 174.600 0.026 0.000 1.120 2 S CA 0.428 58.648 58.200 0.034 0.000 1.067 2 S CB 0.149 63.370 63.200 0.034 0.000 1.057 2 S HN 0.629 nan 8.310 nan 0.000 0.518 3 A N 3.879 126.715 122.820 0.027 0.000 2.263 3 A HA 0.424 4.744 4.320 0.000 0.000 0.200 3 A C 0.186 177.780 177.584 0.016 0.000 1.428 3 A CA -0.092 51.956 52.037 0.018 0.000 1.050 3 A CB 0.375 19.382 19.000 0.011 0.000 1.226 3 A HN 0.608 nan 8.150 nan 0.000 0.501 4 L N 2.122 123.356 121.223 0.018 0.000 2.287 4 L HA 0.447 4.788 4.340 0.000 0.000 0.287 4 L C -0.817 176.065 176.870 0.020 0.000 1.022 4 L CA -0.327 54.516 54.840 0.005 0.000 0.814 4 L CB 1.928 43.970 42.059 -0.028 0.000 1.217 4 L HN 0.089 nan 8.230 nan 0.000 0.420 5 T N 2.699 117.266 114.554 0.022 0.000 2.794 5 T HA 0.507 4.857 4.350 0.000 0.000 0.280 5 T C -0.447 174.275 174.700 0.038 0.000 0.987 5 T CA -0.700 61.418 62.100 0.029 0.000 0.993 5 T CB 1.627 70.511 68.868 0.026 0.000 0.939 5 T HN 0.476 nan 8.240 nan 0.000 0.449 6 Q N 2.076 121.901 119.800 0.040 0.000 2.372 6 Q HA 0.387 4.727 4.340 0.000 0.000 0.273 6 Q C -2.772 173.244 176.000 0.026 0.000 1.078 6 Q CA -2.417 53.419 55.803 0.054 0.000 0.806 6 Q CB 2.156 30.934 28.738 0.066 0.000 1.332 6 Q HN 0.324 nan 8.270 nan 0.000 0.435 7 P HA -0.058 nan 4.420 nan 0.000 0.265 7 P C -1.833 175.447 177.300 -0.033 0.000 1.193 7 P CA -0.671 62.420 63.100 -0.015 0.000 0.765 7 P CB 0.239 31.922 31.700 -0.028 0.000 0.823 8 P HA -0.213 nan 4.420 nan 0.000 0.220 8 P C 0.015 177.266 177.300 -0.080 0.000 1.155 8 P CA 1.882 64.952 63.100 -0.050 0.000 0.880 8 P CB 0.032 31.703 31.700 -0.049 0.000 0.790 9 S N -3.184 112.442 115.700 -0.123 0.000 2.558 9 S HA 0.671 5.141 4.470 0.000 0.000 0.277 9 S C -1.534 172.976 174.600 -0.151 0.000 1.143 9 S CA -0.605 57.508 58.200 -0.146 0.000 0.865 9 S CB 1.533 64.610 63.200 -0.205 0.000 1.102 9 S HN 0.239 nan 8.310 nan 0.000 0.454 10 A N 1.625 124.369 122.820 -0.128 0.000 2.335 10 A HA 0.902 5.222 4.320 0.000 0.000 0.304 10 A C -0.113 177.407 177.584 -0.106 0.000 1.118 10 A CA -0.319 51.646 52.037 -0.121 0.000 0.757 10 A CB 1.108 20.029 19.000 -0.133 0.000 1.188 10 A HN 1.976 nan 8.150 nan 0.000 0.460 11 S N 1.364 117.010 115.700 -0.091 0.000 2.570 11 S HA 0.964 5.434 4.470 0.000 0.000 0.286 11 S C -0.117 174.464 174.600 -0.031 0.000 1.099 11 S CA -0.153 58.012 58.200 -0.059 0.000 0.913 11 S CB 1.874 65.035 63.200 -0.065 0.000 1.085 11 S HN 2.013 nan 8.310 nan 0.000 0.480 12 G N 0.534 109.330 108.800 -0.007 0.000 2.645 12 G HA2 0.615 4.575 3.960 0.000 0.000 0.292 12 G HA3 0.615 4.575 3.960 0.000 0.000 0.292 12 G C -1.207 173.707 174.900 0.024 0.000 1.415 12 G CA -0.814 44.287 45.100 0.002 0.000 0.785 12 G HN 0.921 nan 8.290 nan 0.000 0.483 13 S N -0.528 115.184 115.700 0.019 0.000 2.646 13 S HA 0.524 4.994 4.470 0.000 0.000 0.276 13 S C -0.031 174.576 174.600 0.010 0.000 1.222 13 S CA -0.646 57.568 58.200 0.023 0.000 1.014 13 S CB 1.525 64.737 63.200 0.021 0.000 0.991 13 S HN 0.505 nan 8.310 nan 0.000 0.533 14 L N 2.373 123.604 121.223 0.014 0.000 2.601 14 L HA 0.270 4.610 4.340 0.000 0.000 0.277 14 L C 1.518 178.384 176.870 -0.007 0.000 1.219 14 L CA 1.968 56.811 54.840 0.005 0.000 0.915 14 L CB -0.841 41.224 42.059 0.011 0.000 1.160 14 L HN 1.107 nan 8.230 nan 0.000 0.494 15 G N 1.990 110.779 108.800 -0.019 0.000 2.217 15 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 15 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 15 G C 0.414 175.295 174.900 -0.032 0.000 0.990 15 G CA -0.013 45.071 45.100 -0.027 0.000 0.627 15 G HN 0.550 nan 8.290 nan 0.000 0.522 16 Q N 0.853 120.636 119.800 -0.028 0.000 2.259 16 Q HA 0.561 4.901 4.340 0.000 0.000 0.249 16 Q C -0.300 175.670 176.000 -0.050 0.000 0.914 16 Q CA -0.092 55.691 55.803 -0.033 0.000 0.904 16 Q CB 1.291 30.016 28.738 -0.022 0.000 1.213 16 Q HN 0.279 nan 8.270 nan 0.000 0.428 17 S N 1.751 117.417 115.700 -0.057 0.000 2.439 17 S HA 0.248 4.718 4.470 0.000 0.000 0.282 17 S C 0.207 174.759 174.600 -0.080 0.000 1.170 17 S CA -0.634 57.521 58.200 -0.076 0.000 1.054 17 S CB 0.836 63.992 63.200 -0.073 0.000 0.956 17 S HN 0.332 nan 8.310 nan 0.000 0.490 18 V N 3.203 123.056 119.914 -0.102 0.000 3.610 18 V HA 0.613 4.733 4.120 0.000 0.000 0.285 18 V C 0.482 176.493 176.094 -0.139 0.000 1.012 18 V CA -0.226 62.003 62.300 -0.119 0.000 0.975 18 V CB 1.621 33.360 31.823 -0.140 0.000 1.247 18 V HN 0.951 nan 8.190 nan 0.000 0.424 19 T N 0.991 115.450 114.554 -0.159 0.000 3.225 19 T HA 0.541 4.891 4.350 0.000 0.000 0.356 19 T C -1.260 173.333 174.700 -0.180 0.000 1.460 19 T CA -0.259 61.736 62.100 -0.175 0.000 1.126 19 T CB 1.272 70.068 68.868 -0.119 0.000 1.321 19 T HN 0.319 nan 8.240 nan 0.000 0.478 20 I N 1.423 121.851 120.570 -0.238 0.000 2.892 20 I HA 0.796 4.966 4.170 0.000 0.000 0.306 20 I C -0.143 175.956 176.117 -0.030 0.000 1.078 20 I CA -0.543 60.661 61.300 -0.160 0.000 1.032 20 I CB 2.385 40.231 38.000 -0.256 0.000 1.229 20 I HN 0.560 nan 8.210 nan 0.000 0.435 21 S N 1.878 117.669 115.700 0.153 0.000 2.549 21 S HA 0.663 5.133 4.470 0.000 0.000 0.280 21 S C -1.672 173.115 174.600 0.311 0.000 1.109 21 S CA -0.383 57.962 58.200 0.241 0.000 0.905 21 S CB 1.324 64.591 63.200 0.112 0.000 1.081 21 S HN 0.657 nan 8.310 nan 0.000 0.477 22 c N 3.514 122.278 118.600 0.274 0.000 2.386 22 c HA 0.619 5.189 4.570 0.000 0.000 0.318 22 c C -0.114 174.018 174.090 0.071 0.000 1.128 22 c CA -0.532 55.854 56.329 0.095 0.000 1.438 22 c CB -0.019 42.427 42.510 -0.107 0.000 1.987 22 c HN 0.892 nan 8.230 nan 0.000 0.426 23 T N 2.494 117.079 114.554 0.052 0.000 2.767 23 T HA 0.612 4.962 4.350 0.000 0.000 0.284 23 T C 0.509 175.224 174.700 0.025 0.000 0.973 23 T CA -0.194 61.930 62.100 0.040 0.000 0.996 23 T CB 1.577 70.468 68.868 0.038 0.000 0.927 23 T HN 0.812 nan 8.240 nan 0.000 0.456 24 G N 1.857 110.671 108.800 0.023 0.000 2.461 24 G HA2 0.659 4.619 3.960 0.000 0.000 0.329 24 G HA3 0.659 4.619 3.960 0.000 0.000 0.329 24 G C -0.131 174.780 174.900 0.019 0.000 1.170 24 G CA -0.755 44.356 45.100 0.018 0.000 0.935 24 G HN 0.793 nan 8.290 nan 0.000 0.492 25 T N -2.437 112.126 114.554 0.016 0.000 2.938 25 T HA 0.499 4.849 4.350 0.000 0.000 0.285 25 T C 1.605 176.312 174.700 0.012 0.000 1.028 25 T CA 0.539 62.647 62.100 0.014 0.000 1.005 25 T CB 1.239 70.114 68.868 0.012 0.000 1.157 25 T HN 1.432 nan 8.240 nan 0.000 0.550 26 S N 0.879 116.585 115.700 0.009 0.000 2.912 26 S HA -0.357 4.113 4.470 0.000 0.000 0.377 26 S C 1.849 176.453 174.600 0.006 0.000 1.589 26 S CA 2.451 60.654 58.200 0.006 0.000 1.063 26 S CB -2.679 60.524 63.200 0.004 0.000 1.058 26 S HN 1.330 nan 8.310 nan 0.000 0.468 27 S N 3.793 119.497 115.700 0.007 0.000 2.365 27 S HA 0.004 4.475 4.470 0.000 0.000 0.194 27 S C 1.591 176.198 174.600 0.012 0.000 1.093 27 S CA 1.223 59.427 58.200 0.007 0.000 1.224 27 S CB -0.990 62.215 63.200 0.007 0.000 0.961 27 S HN 0.866 nan 8.310 nan 0.000 0.412 28 D N -0.143 120.274 120.400 0.028 0.000 2.431 28 D HA 0.336 4.976 4.640 0.000 0.000 0.235 28 D C 1.113 177.431 176.300 0.030 0.000 0.980 28 D CA 0.421 54.442 54.000 0.036 0.000 0.912 28 D CB -0.385 40.475 40.800 0.100 0.000 1.056 28 D HN 0.413 nan 8.370 nan 0.000 0.494 29 V N 0.114 120.055 119.914 0.045 0.000 0.691 29 V HA -0.339 3.781 4.120 0.000 0.000 0.092 29 V C 1.972 178.095 176.094 0.049 0.000 0.770 29 V CA 1.838 64.162 62.300 0.041 0.000 3.097 29 V CB -1.458 30.378 31.823 0.021 0.000 0.182 29 V HN 0.479 nan 8.190 nan 0.000 0.067 30 G N -0.201 108.616 108.800 0.028 0.000 2.517 30 G HA2 -0.177 3.783 3.960 0.000 0.000 0.222 30 G HA3 -0.177 3.783 3.960 0.000 0.000 0.222 30 G C 1.513 176.394 174.900 -0.032 0.000 1.109 30 G CA 1.730 46.838 45.100 0.014 0.000 0.746 30 G HN 1.988 nan 8.290 nan 0.000 0.576 31 G N -0.221 108.550 108.800 -0.049 0.000 2.574 31 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 31 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 31 G C 0.394 175.124 174.900 -0.282 0.000 1.173 31 G CA 0.739 45.758 45.100 -0.135 0.000 0.772 31 G HN 0.367 nan 8.290 nan 0.000 0.585 32 Y N 0.936 121.257 120.300 0.035 0.000 2.356 32 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 32 Y C 1.024 176.973 175.900 0.082 0.000 0.958 32 Y CA -1.586 56.559 58.100 0.075 0.000 1.196 32 Y CB 1.290 39.816 38.460 0.109 0.000 1.137 32 Y HN 0.216 nan 8.280 nan 0.000 0.485 33 N N 2.359 121.239 118.700 0.300 0.000 2.515 33 N HA -0.181 4.559 4.740 0.000 0.000 0.185 33 N C 0.581 176.260 175.510 0.282 0.000 1.109 33 N CA 0.663 53.834 53.050 0.203 0.000 0.903 33 N CB -0.193 38.346 38.487 0.086 0.000 0.969 33 N HN 0.537 nan 8.380 nan 0.000 0.450 34 Y N 1.560 122.041 120.300 0.302 0.000 2.687 34 Y HA 0.159 4.709 4.550 0.000 0.000 0.367 34 Y C -0.029 175.908 175.900 0.061 0.000 1.119 34 Y CA -0.715 57.484 58.100 0.165 0.000 1.459 34 Y CB -0.939 37.564 38.460 0.072 0.000 1.399 34 Y HN -0.187 nan 8.280 nan 0.000 0.481 35 V N 1.817 121.870 119.914 0.232 0.000 2.455 35 V HA 0.176 4.296 4.120 0.000 0.000 0.273 35 V C 0.179 176.266 176.094 -0.011 0.000 1.045 35 V CA -0.281 62.039 62.300 0.033 0.000 0.976 35 V CB 0.640 32.470 31.823 0.012 0.000 0.993 35 V HN 0.436 nan 8.190 nan 0.000 0.475 36 S N 4.179 119.787 115.700 -0.153 0.000 2.503 36 S HA 0.691 5.161 4.470 0.000 0.000 0.301 36 S C -1.275 173.160 174.600 -0.276 0.000 1.087 36 S CA -0.849 57.261 58.200 -0.149 0.000 1.042 36 S CB 1.152 64.228 63.200 -0.206 0.000 1.043 36 S HN 0.530 nan 8.310 nan 0.000 0.489 37 W N 1.675 122.947 121.300 -0.048 0.000 2.478 37 W HA 0.594 5.254 4.660 0.000 0.000 0.318 37 W C -1.222 175.302 176.519 0.009 0.000 1.062 37 W CA -0.525 56.852 57.345 0.054 0.000 1.210 37 W CB 1.081 30.578 29.460 0.062 0.000 1.325 37 W HN 0.624 nan 8.180 nan 0.000 0.496 38 Y N 1.552 122.005 120.300 0.255 0.000 2.393 38 Y HA 0.356 4.906 4.550 0.000 0.000 0.341 38 Y C 0.182 176.120 175.900 0.064 0.000 0.988 38 Y CA -1.750 56.439 58.100 0.148 0.000 1.078 38 Y CB 1.431 39.986 38.460 0.159 0.000 1.203 38 Y HN 0.341 nan 8.280 nan 0.000 0.453 39 Q N 2.443 122.244 119.800 0.002 0.000 2.226 39 Q HA 0.513 4.853 4.340 0.000 0.000 0.256 39 Q C -1.371 174.502 176.000 -0.211 0.000 0.962 39 Q CA -0.798 54.729 55.803 -0.461 0.000 0.887 39 Q CB 1.722 30.104 28.738 -0.593 0.000 1.282 39 Q HN 0.829 nan 8.270 nan 0.000 0.449 40 Q N 2.627 122.225 119.800 -0.337 0.000 2.418 40 Q HA 0.211 4.551 4.340 0.000 0.000 0.240 40 Q C -1.696 174.181 176.000 -0.205 0.000 0.859 40 Q CA -0.478 55.250 55.803 -0.124 0.000 0.916 40 Q CB 1.047 29.825 28.738 0.066 0.000 1.448 40 Q HN 0.779 nan 8.270 nan 0.000 0.439 41 H N 1.058 120.118 119.070 -0.018 0.000 2.488 41 H HA 0.370 4.926 4.556 0.000 0.000 0.347 41 H C 0.039 175.378 175.328 0.019 0.000 1.174 41 H CA -0.014 56.036 56.048 0.003 0.000 1.307 41 H CB 1.500 31.269 29.762 0.012 0.000 1.517 41 H HN 0.757 nan 8.280 nan 0.000 0.554 42 A N 1.222 124.141 122.820 0.165 0.000 2.509 42 A HA 0.225 4.545 4.320 0.000 0.000 0.282 42 A C 1.426 179.057 177.584 0.077 0.000 1.159 42 A CA 0.836 52.932 52.037 0.098 0.000 0.863 42 A CB -1.481 17.571 19.000 0.088 0.000 1.029 42 A HN 1.028 nan 8.150 nan 0.000 0.542 43 G N 1.673 110.509 108.800 0.060 0.000 2.160 43 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 43 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 43 G C 0.049 174.973 174.900 0.039 0.000 1.022 43 G CA 0.569 45.692 45.100 0.038 0.000 0.741 43 G HN 0.734 nan 8.290 nan 0.000 0.508 44 K N -0.362 120.072 120.400 0.057 0.000 2.306 44 K HA 0.872 5.192 4.320 0.000 0.000 0.236 44 K C 0.676 177.303 176.600 0.045 0.000 1.013 44 K CA -0.139 56.181 56.287 0.054 0.000 0.857 44 K CB 1.451 34.000 32.500 0.082 0.000 1.214 44 K HN 0.656 nan 8.250 nan 0.000 0.449 45 A N 1.694 124.535 122.820 0.036 0.000 2.327 45 A HA 0.421 4.741 4.320 0.000 0.000 0.255 45 A C -2.137 175.473 177.584 0.043 0.000 1.099 45 A CA -0.908 51.143 52.037 0.023 0.000 0.801 45 A CB -0.751 18.259 19.000 0.016 0.000 1.062 45 A HN 0.356 nan 8.150 nan 0.000 0.496 46 P HA 0.290 nan 4.420 nan 0.000 0.268 46 P C -0.797 176.574 177.300 0.118 0.000 1.204 46 P CA 0.103 63.266 63.100 0.105 0.000 0.768 46 P CB 0.461 32.248 31.700 0.145 0.000 0.842 47 K N 3.216 123.674 120.400 0.096 0.000 2.358 47 K HA 0.372 4.692 4.320 0.000 0.000 0.260 47 K C -1.019 175.586 176.600 0.008 0.000 0.956 47 K CA -0.757 55.556 56.287 0.042 0.000 0.834 47 K CB 0.698 33.209 32.500 0.019 0.000 1.102 47 K HN 0.116 nan 8.250 nan 0.000 0.431 48 V N 6.106 125.973 119.914 -0.079 0.000 2.843 48 V HA 0.153 4.273 4.120 0.000 0.000 0.305 48 V C 1.075 177.105 176.094 -0.106 0.000 1.065 48 V CA 0.111 62.275 62.300 -0.227 0.000 1.116 48 V CB 0.459 32.054 31.823 -0.380 0.000 0.968 48 V HN 0.885 nan 8.190 nan 0.000 0.487 49 I N 0.183 120.706 120.570 -0.079 0.000 4.541 49 I HA 0.498 4.668 4.170 0.000 0.000 0.337 49 I C -0.186 175.954 176.117 0.039 0.000 1.338 49 I CA 0.254 61.513 61.300 -0.069 0.000 1.244 49 I CB 0.701 38.515 38.000 -0.309 0.000 1.417 49 I HN 0.277 nan 8.210 nan 0.000 0.501 50 I N 2.172 122.810 120.570 0.114 0.000 2.680 50 I HA 0.358 4.528 4.170 0.000 0.000 0.291 50 I C -1.352 174.892 176.117 0.213 0.000 1.244 50 I CA -0.529 60.881 61.300 0.184 0.000 1.042 50 I CB 2.241 40.415 38.000 0.290 0.000 1.277 50 I HN 0.142 nan 8.210 nan 0.000 0.423 51 Y N 2.246 122.576 120.300 0.049 0.000 2.602 51 Y HA 0.619 5.169 4.550 0.000 0.000 0.342 51 Y C 0.580 176.549 175.900 0.115 0.000 1.029 51 Y CA -1.417 56.713 58.100 0.051 0.000 1.080 51 Y CB 0.953 39.425 38.460 0.020 0.000 1.284 51 Y HN 0.714 nan 8.280 nan 0.000 0.485 52 E N 0.843 121.187 120.200 0.239 0.000 2.539 52 E HA -0.265 4.085 4.350 0.000 0.000 0.253 52 E C 0.260 176.901 176.600 0.068 0.000 1.145 52 E CA 0.937 57.423 56.400 0.144 0.000 0.738 52 E CB -0.897 28.798 29.700 -0.008 0.000 1.308 52 E HN 0.841 nan 8.360 nan 0.000 0.409 53 V N -1.494 118.491 119.914 0.118 0.000 0.473 53 V HA -0.519 3.601 4.120 0.000 0.000 0.092 53 V C 1.284 177.450 176.094 0.120 0.000 2.433 53 V CA 2.795 65.175 62.300 0.133 0.000 3.661 53 V CB -1.105 30.783 31.823 0.108 0.000 0.941 53 V HN 0.773 nan 8.190 nan 0.000 0.987 54 N N -1.942 116.769 118.700 0.019 0.000 2.166 54 N HA 0.068 4.808 4.740 0.000 0.000 0.213 54 N C 1.364 176.825 175.510 -0.081 0.000 1.222 54 N CA -0.052 52.996 53.050 -0.005 0.000 0.900 54 N CB 0.413 38.896 38.487 -0.007 0.000 1.055 54 N HN 0.439 nan 8.380 nan 0.000 0.515 55 K N 1.719 121.981 120.400 -0.230 0.000 1.971 55 K HA -0.136 4.184 4.320 0.000 0.000 0.221 55 K C 0.317 176.784 176.600 -0.222 0.000 1.050 55 K CA 1.104 57.123 56.287 -0.446 0.000 0.967 55 K CB -0.469 31.173 32.500 -1.429 0.000 0.733 55 K HN 0.366 nan 8.250 nan 0.000 0.445 56 R N 0.682 121.120 120.500 -0.104 0.000 1.449 56 R HA -0.089 4.251 4.340 0.000 0.000 0.412 56 R C -2.796 173.624 176.300 0.199 0.000 1.264 56 R CA -0.014 56.139 56.100 0.087 0.000 0.878 56 R CB -0.625 29.721 30.300 0.077 0.000 2.861 56 R HN 0.175 nan 8.270 nan 0.000 0.500 57 P HA 0.253 nan 4.420 nan 0.000 0.310 57 P C -0.906 176.479 177.300 0.141 0.000 1.309 57 P CA -0.504 62.767 63.100 0.284 0.000 0.769 57 P CB 0.679 32.485 31.700 0.178 0.000 1.327 58 S N -0.924 114.829 115.700 0.089 0.000 2.465 58 S HA 0.448 4.918 4.470 0.000 0.000 0.280 58 S C 1.105 175.740 174.600 0.058 0.000 1.232 58 S CA 0.508 58.747 58.200 0.065 0.000 1.066 58 S CB -0.737 62.488 63.200 0.041 0.000 0.929 58 S HN 0.968 nan 8.310 nan 0.000 0.494 59 G N 1.790 110.632 108.800 0.070 0.000 2.135 59 G HA2 -0.176 3.784 3.960 0.000 0.000 0.183 59 G HA3 -0.176 3.784 3.960 0.000 0.000 0.183 59 G C -0.262 174.700 174.900 0.104 0.000 1.004 59 G CA -0.495 44.648 45.100 0.072 0.000 0.677 59 G HN 0.698 nan 8.290 nan 0.000 0.512 60 V N 1.587 121.577 119.914 0.126 0.000 2.347 60 V HA 0.475 4.596 4.120 0.000 0.000 0.280 60 V C -1.591 174.638 176.094 0.225 0.000 1.021 60 V CA -1.756 60.662 62.300 0.196 0.000 0.847 60 V CB 1.596 33.517 31.823 0.163 0.000 0.990 60 V HN 0.167 nan 8.190 nan 0.000 0.444 61 P HA -0.039 nan 4.420 nan 0.000 0.263 61 P C 0.597 177.971 177.300 0.122 0.000 1.175 61 P CA 0.238 63.422 63.100 0.140 0.000 0.761 61 P CB 0.488 32.206 31.700 0.029 0.000 0.794 62 D N 3.139 123.565 120.400 0.042 0.000 2.363 62 D HA -0.100 4.540 4.640 0.000 0.000 0.226 62 D C 0.793 177.077 176.300 -0.027 0.000 1.020 62 D CA 0.337 54.353 54.000 0.028 0.000 0.892 62 D CB 0.361 41.172 40.800 0.019 0.000 0.900 62 D HN 0.270 nan 8.370 nan 0.000 0.531 63 R N -0.789 119.640 120.500 -0.117 0.000 2.334 63 R HA 0.190 4.530 4.340 0.000 0.000 0.220 63 R C -0.278 175.845 176.300 -0.296 0.000 0.917 63 R CA -0.221 55.755 56.100 -0.206 0.000 1.073 63 R CB -1.119 29.027 30.300 -0.256 0.000 1.056 63 R HN -0.077 nan 8.270 nan 0.000 0.506 64 F N 1.519 121.454 119.950 -0.024 0.000 2.350 64 F HA 0.415 4.942 4.527 0.000 0.000 0.365 64 F C 0.107 175.865 175.800 -0.069 0.000 1.122 64 F CA -0.732 57.240 58.000 -0.048 0.000 1.139 64 F CB 0.999 39.999 39.000 0.000 0.000 1.220 64 F HN -0.034 nan 8.300 nan 0.000 0.499 65 S N 1.477 117.209 115.700 0.053 0.000 2.608 65 S HA 0.902 5.372 4.470 0.000 0.000 0.291 65 S C 0.110 174.671 174.600 -0.065 0.000 1.146 65 S CA -0.933 57.261 58.200 -0.010 0.000 1.043 65 S CB 1.905 65.081 63.200 -0.039 0.000 1.037 65 S HN 0.783 nan 8.310 nan 0.000 0.520 66 G N 0.444 109.222 108.800 -0.037 0.000 2.701 66 G HA2 0.626 4.586 3.960 0.000 0.000 0.300 66 G HA3 0.626 4.586 3.960 0.000 0.000 0.300 66 G C -1.297 173.623 174.900 0.032 0.000 1.410 66 G CA -0.709 44.379 45.100 -0.019 0.000 1.014 66 G HN 0.752 nan 8.290 nan 0.000 0.509 67 S N 0.154 115.897 115.700 0.072 0.000 2.535 67 S HA 0.751 5.221 4.470 0.000 0.000 0.272 67 S C -0.936 173.731 174.600 0.111 0.000 1.149 67 S CA -1.106 57.134 58.200 0.067 0.000 0.888 67 S CB 2.397 65.614 63.200 0.028 0.000 1.110 67 S HN 1.110 nan 8.310 nan 0.000 0.463 68 K N -0.492 119.964 120.400 0.092 0.000 2.477 68 K HA 0.890 5.210 4.320 0.000 0.000 0.255 68 K C -1.255 175.383 176.600 0.062 0.000 0.952 68 K CA -0.423 55.921 56.287 0.096 0.000 0.826 68 K CB 2.167 34.734 32.500 0.112 0.000 1.331 68 K HN 0.556 nan 8.250 nan 0.000 0.437 69 S N 1.228 116.962 115.700 0.057 0.000 2.563 69 S HA 0.619 5.089 4.470 0.000 0.000 0.279 69 S C -0.077 174.546 174.600 0.038 0.000 1.155 69 S CA 0.227 58.451 58.200 0.039 0.000 0.928 69 S CB 0.421 63.639 63.200 0.030 0.000 1.107 69 S HN 1.645 nan 8.310 nan 0.000 0.462 70 G N 4.572 113.390 108.800 0.029 0.000 2.582 70 G HA2 -0.278 3.682 3.960 0.000 0.000 0.288 70 G HA3 -0.278 3.682 3.960 0.000 0.000 0.288 70 G C 0.145 175.065 174.900 0.033 0.000 1.247 70 G CA 0.344 45.460 45.100 0.026 0.000 0.972 70 G HN 0.783 nan 8.290 nan 0.000 0.557 71 N N 1.443 120.161 118.700 0.031 0.000 2.416 71 N HA 0.183 4.923 4.740 0.000 0.000 0.215 71 N C 0.290 175.826 175.510 0.043 0.000 1.208 71 N CA 1.294 54.364 53.050 0.035 0.000 0.834 71 N CB 0.237 38.740 38.487 0.027 0.000 1.072 71 N HN 0.669 nan 8.380 nan 0.000 0.472 72 T N -0.448 114.138 114.554 0.053 0.000 2.991 72 T HA 0.597 4.947 4.350 0.000 0.000 0.303 72 T C -1.476 173.285 174.700 0.100 0.000 1.015 72 T CA -0.602 61.541 62.100 0.072 0.000 1.007 72 T CB 1.213 70.116 68.868 0.059 0.000 1.034 72 T HN 0.087 nan 8.240 nan 0.000 0.446 73 A N 3.380 126.291 122.820 0.152 0.000 2.330 73 A HA 0.844 5.164 4.320 0.000 0.000 0.327 73 A C -0.330 177.474 177.584 0.367 0.000 1.155 73 A CA -0.607 51.580 52.037 0.251 0.000 0.803 73 A CB 1.202 20.359 19.000 0.261 0.000 1.208 73 A HN 0.793 nan 8.150 nan 0.000 0.477 74 S N 1.040 116.904 115.700 0.273 0.000 2.557 74 S HA 0.628 5.098 4.470 0.000 0.000 0.291 74 S C -0.928 173.564 174.600 -0.179 0.000 1.116 74 S CA -0.455 57.785 58.200 0.066 0.000 0.992 74 S CB 1.382 64.586 63.200 0.007 0.000 1.028 74 S HN 0.966 nan 8.310 nan 0.000 0.484 75 L N 2.336 123.207 121.223 -0.587 0.000 2.362 75 L HA 0.868 5.208 4.340 0.000 0.000 0.271 75 L C -0.904 175.671 176.870 -0.492 0.000 1.002 75 L CA 0.201 54.541 54.840 -0.832 0.000 0.818 75 L CB 2.138 43.083 42.059 -1.857 0.000 1.298 75 L HN 0.651 nan 8.230 nan 0.000 0.420 76 T N 3.293 117.666 114.554 -0.300 0.000 2.893 76 T HA 0.666 5.016 4.350 0.000 0.000 0.293 76 T C -1.156 173.466 174.700 -0.129 0.000 1.027 76 T CA -0.505 61.478 62.100 -0.196 0.000 0.988 76 T CB 1.911 70.696 68.868 -0.138 0.000 1.043 76 T HN 0.381 nan 8.240 nan 0.000 0.461 77 V N 2.574 122.396 119.914 -0.153 0.000 2.444 77 V HA 0.514 4.635 4.120 0.000 0.000 0.294 77 V C -0.267 175.727 176.094 -0.168 0.000 1.022 77 V CA -0.850 61.346 62.300 -0.173 0.000 0.850 77 V CB 1.718 33.461 31.823 -0.133 0.000 0.992 77 V HN 1.021 nan 8.190 nan 0.000 0.426 78 S N 2.623 118.208 115.700 -0.193 0.000 2.489 78 S HA 0.658 5.128 4.470 0.000 0.000 0.291 78 S C 0.792 175.314 174.600 -0.130 0.000 1.151 78 S CA -0.073 58.045 58.200 -0.135 0.000 1.082 78 S CB 1.500 64.631 63.200 -0.115 0.000 1.019 78 S HN 1.689 nan 8.310 nan 0.000 0.492 79 G N 2.235 110.979 108.800 -0.092 0.000 2.325 79 G HA2 -0.230 3.730 3.960 0.000 0.000 0.274 79 G HA3 -0.230 3.730 3.960 0.000 0.000 0.274 79 G C -0.218 174.630 174.900 -0.087 0.000 0.921 79 G CA 0.094 45.149 45.100 -0.074 0.000 1.340 79 G HN 0.898 nan 8.290 nan 0.000 0.447 80 L N 0.235 121.412 121.223 -0.077 0.000 2.455 80 L HA 0.621 4.961 4.340 0.000 0.000 0.272 80 L C 0.451 177.301 176.870 -0.033 0.000 1.174 80 L CA -0.361 54.438 54.840 -0.069 0.000 0.869 80 L CB 0.782 42.808 42.059 -0.055 0.000 1.130 80 L HN 0.435 nan 8.230 nan 0.000 0.474 81 Q N 3.047 122.833 119.800 -0.024 0.000 2.205 81 Q HA 0.490 4.830 4.340 0.000 0.000 0.249 81 Q C 0.975 177.006 176.000 0.052 0.000 0.948 81 Q CA 0.425 56.234 55.803 0.010 0.000 0.895 81 Q CB 1.895 30.637 28.738 0.007 0.000 1.249 81 Q HN 0.852 nan 8.270 nan 0.000 0.458 82 A N 1.583 124.436 122.820 0.055 0.000 1.903 82 A HA -0.287 4.033 4.320 0.000 0.000 0.219 82 A C 1.476 179.130 177.584 0.117 0.000 1.191 82 A CA 2.102 54.185 52.037 0.076 0.000 0.638 82 A CB -0.588 18.447 19.000 0.059 0.000 0.823 82 A HN 0.838 nan 8.150 nan 0.000 0.451 83 E N 0.424 120.690 120.200 0.111 0.000 2.394 83 E HA -0.172 4.178 4.350 0.000 0.000 0.202 83 E C 1.078 177.864 176.600 0.310 0.000 1.029 83 E CA 1.335 57.826 56.400 0.152 0.000 0.855 83 E CB -0.280 29.489 29.700 0.115 0.000 0.770 83 E HN 0.663 nan 8.360 nan 0.000 0.527 84 D N 0.033 120.602 120.400 0.283 0.000 2.305 84 D HA -0.033 4.607 4.640 0.000 0.000 0.206 84 D C 0.060 176.596 176.300 0.393 0.000 0.974 84 D CA 0.127 54.361 54.000 0.392 0.000 0.871 84 D CB -0.036 40.924 40.800 0.266 0.000 0.947 84 D HN 0.237 nan 8.370 nan 0.000 0.516 85 E N 0.843 121.217 120.200 0.290 0.000 2.491 85 E HA 0.276 4.626 4.350 0.000 0.000 0.250 85 E C -0.218 176.522 176.600 0.233 0.000 1.061 85 E CA 0.059 56.603 56.400 0.240 0.000 0.942 85 E CB 0.474 30.282 29.700 0.182 0.000 0.957 85 E HN 0.140 nan 8.360 nan 0.000 0.480 86 A N 4.397 127.298 122.820 0.136 0.000 2.457 86 A HA 0.257 4.577 4.320 0.000 0.000 0.305 86 A C -1.473 176.097 177.584 -0.023 0.000 1.110 86 A CA -0.858 51.109 52.037 -0.117 0.000 0.616 86 A CB 1.107 19.649 19.000 -0.763 0.000 1.371 86 A HN 0.518 nan 8.150 nan 0.000 0.525 87 D N -0.063 120.247 120.400 -0.150 0.000 2.175 87 D HA 0.584 5.224 4.640 0.000 0.000 0.248 87 D C -1.504 174.642 176.300 -0.256 0.000 1.047 87 D CA 0.579 54.520 54.000 -0.098 0.000 0.883 87 D CB 1.120 41.862 40.800 -0.097 0.000 1.180 87 D HN 0.344 nan 8.370 nan 0.000 0.438 88 Y N 0.922 121.112 120.300 -0.184 0.000 2.429 88 Y HA 0.374 4.924 4.550 0.000 0.000 0.342 88 Y C -0.432 175.345 175.900 -0.205 0.000 1.004 88 Y CA -0.732 57.362 58.100 -0.011 0.000 1.075 88 Y CB 1.282 39.808 38.460 0.110 0.000 1.214 88 Y HN 0.270 nan 8.280 nan 0.000 0.455 89 Y N 0.729 121.246 120.300 0.363 0.000 2.570 89 Y HA 0.600 5.150 4.550 0.000 0.000 0.345 89 Y C 0.112 175.960 175.900 -0.085 0.000 1.014 89 Y CA -1.382 56.809 58.100 0.151 0.000 1.063 89 Y CB 1.590 40.109 38.460 0.099 0.000 1.272 89 Y HN 0.810 nan 8.280 nan 0.000 0.477 90 c N -0.250 118.158 118.600 -0.319 0.000 2.407 90 c HA 0.939 5.509 4.570 0.000 0.000 0.366 90 c C -0.156 173.551 174.090 -0.637 0.000 1.213 90 c CA -0.667 55.193 56.329 -0.780 0.000 2.011 90 c CB 1.349 43.172 42.510 -1.145 0.000 2.306 90 c HN 0.805 nan 8.230 nan 0.000 0.527 91 S N 0.573 115.914 115.700 -0.598 0.000 2.543 91 S HA 0.702 5.172 4.470 0.000 0.000 0.271 91 S C -1.228 173.193 174.600 -0.298 0.000 1.148 91 S CA -0.068 57.750 58.200 -0.637 0.000 0.914 91 S CB 1.572 64.352 63.200 -0.701 0.000 1.096 91 S HN 1.451 nan 8.310 nan 0.000 0.471 92 S N 2.818 118.417 115.700 -0.168 0.000 2.575 92 S HA 0.458 4.928 4.470 0.000 0.000 0.278 92 S C -1.594 173.005 174.600 -0.000 0.000 1.139 92 S CA -0.424 57.742 58.200 -0.056 0.000 0.954 92 S CB 1.051 64.235 63.200 -0.026 0.000 1.054 92 S HN 0.776 nan 8.310 nan 0.000 0.483 93 Y N 4.325 124.512 120.300 -0.189 0.000 2.724 93 Y HA 0.356 4.906 4.550 0.000 0.000 0.354 93 Y C 0.723 176.404 175.900 -0.366 0.000 1.270 93 Y CA -0.054 57.890 58.100 -0.260 0.000 1.902 93 Y CB -0.487 37.768 38.460 -0.342 0.000 1.981 93 Y HN 0.840 nan 8.280 nan 0.000 0.428 94 E N 1.960 121.951 120.200 -0.347 0.000 4.505 94 E HA 0.122 4.472 4.350 0.000 0.000 0.553 94 E C 1.242 177.603 176.600 -0.398 0.000 1.022 94 E CA 0.190 56.444 56.400 -0.243 0.000 3.619 94 E CB 0.041 29.674 29.700 -0.113 0.000 2.034 94 E HN 0.672 nan 8.360 nan 0.000 0.479 95 G N 0.572 109.226 108.800 -0.242 0.000 3.275 95 G HA2 -0.209 3.751 3.960 0.000 0.000 0.196 95 G HA3 -0.209 3.751 3.960 0.000 0.000 0.196 95 G C -0.145 174.582 174.900 -0.287 0.000 1.189 95 G CA 0.974 45.943 45.100 -0.217 0.000 1.124 95 G HN 0.359 nan 8.290 nan 0.000 0.530 96 S N 0.785 116.210 115.700 -0.458 0.000 4.604 96 S HA -0.163 4.307 4.470 0.000 0.000 0.319 96 S C 1.092 175.564 174.600 -0.214 0.000 0.589 96 S CA 1.262 59.230 58.200 -0.387 0.000 1.239 96 S CB -0.247 62.825 63.200 -0.213 0.000 2.279 96 S HN 1.397 nan 8.310 nan 0.000 0.322 97 D N 0.750 120.935 120.400 -0.358 0.000 2.765 97 D HA -0.196 4.444 4.640 0.000 0.000 0.189 97 D C -0.737 175.116 176.300 -0.745 0.000 0.939 97 D CA 0.688 54.428 54.000 -0.433 0.000 0.998 97 D CB -1.744 38.965 40.800 -0.153 0.000 1.044 97 D HN 0.746 nan 8.370 nan 0.000 0.457 98 N N 0.513 118.714 118.700 -0.832 0.000 2.573 98 N HA 0.405 5.145 4.740 0.000 0.000 0.262 98 N C -1.230 173.925 175.510 -0.592 0.000 1.029 98 N CA -0.414 52.264 53.050 -0.620 0.000 0.882 98 N CB 0.656 38.953 38.487 -0.318 0.000 1.204 98 N HN 0.007 nan 8.380 nan 0.000 0.519 99 F N 1.050 121.024 119.950 0.041 0.000 2.382 99 F HA 0.381 4.908 4.527 0.000 0.000 0.361 99 F C 0.441 176.325 175.800 0.140 0.000 1.109 99 F CA -1.289 56.763 58.000 0.086 0.000 1.031 99 F CB 0.806 39.886 39.000 0.133 0.000 1.234 99 F HN -0.014 nan 8.300 nan 0.000 0.445 100 V N -0.072 119.972 119.914 0.217 0.000 2.459 100 V HA 0.623 4.743 4.120 0.000 0.000 0.295 100 V C -0.734 175.464 176.094 0.174 0.000 1.029 100 V CA -0.905 61.512 62.300 0.194 0.000 0.874 100 V CB 1.339 33.199 31.823 0.061 0.000 0.985 100 V HN 0.501 nan 8.190 nan 0.000 0.438 101 F N 2.800 122.734 119.950 -0.026 0.000 2.379 101 F HA 0.795 5.322 4.527 0.000 0.000 0.332 101 F C 1.329 177.131 175.800 0.004 0.000 1.096 101 F CA 0.371 58.350 58.000 -0.035 0.000 1.105 101 F CB 1.599 40.539 39.000 -0.099 0.000 1.189 101 F HN 0.900 nan 8.300 nan 0.000 0.515 102 G N -0.076 108.769 108.800 0.075 0.000 2.653 102 G HA2 0.318 4.278 3.960 0.000 0.000 0.265 102 G HA3 0.318 4.278 3.960 0.000 0.000 0.265 102 G C 0.696 175.715 174.900 0.199 0.000 1.237 102 G CA 0.019 45.163 45.100 0.072 0.000 0.946 102 G HN 0.722 nan 8.290 nan 0.000 0.522 103 T N -2.821 111.808 114.554 0.124 0.000 3.113 103 T HA 0.432 4.782 4.350 0.000 0.000 0.256 103 T C 1.173 175.930 174.700 0.095 0.000 1.131 103 T CA 0.833 63.011 62.100 0.131 0.000 1.074 103 T CB -0.427 68.484 68.868 0.073 0.000 0.944 103 T HN 2.231 nan 8.240 nan 0.000 0.516 104 G N -0.090 108.687 108.800 -0.038 0.000 2.629 104 G HA2 0.172 4.132 3.960 0.000 0.000 0.686 104 G HA3 0.172 4.132 3.960 0.000 0.000 0.686 104 G C -0.692 174.103 174.900 -0.176 0.000 1.232 104 G CA -0.636 44.207 45.100 -0.429 0.000 0.803 104 G HN 0.547 nan 8.290 nan 0.000 0.638 105 T N 1.403 115.862 114.554 -0.159 0.000 3.170 105 T HA 0.450 4.801 4.350 0.000 0.000 0.315 105 T C 0.004 174.698 174.700 -0.010 0.000 0.967 105 T CA -0.647 61.429 62.100 -0.039 0.000 1.024 105 T CB 1.535 70.418 68.868 0.026 0.000 1.018 105 T HN 0.768 nan 8.240 nan 0.000 0.449 106 K N 3.135 123.514 120.400 -0.034 0.000 2.276 106 K HA 0.509 4.829 4.320 0.000 0.000 0.283 106 K C -0.575 176.023 176.600 -0.003 0.000 1.044 106 K CA -0.441 55.843 56.287 -0.004 0.000 0.944 106 K CB 0.633 33.106 32.500 -0.046 0.000 1.012 106 K HN 0.319 nan 8.250 nan 0.000 0.472 107 V N 4.331 124.286 119.914 0.068 0.000 2.383 107 V HA 0.230 4.350 4.120 0.000 0.000 0.275 107 V C -0.398 175.712 176.094 0.026 0.000 1.036 107 V CA -0.452 61.862 62.300 0.024 0.000 0.889 107 V CB 1.483 33.339 31.823 0.055 0.000 0.985 107 V HN 0.890 nan 8.190 nan 0.000 0.459 108 T N 4.028 118.567 114.554 -0.024 0.000 2.841 108 T HA 0.470 4.820 4.350 0.000 0.000 0.283 108 T C -0.373 174.338 174.700 0.019 0.000 1.000 108 T CA -0.510 61.577 62.100 -0.021 0.000 0.977 108 T CB 1.876 70.665 68.868 -0.132 0.000 0.979 108 T HN 0.241 nan 8.240 nan 0.000 0.446 109 V N 4.592 124.545 119.914 0.064 0.000 2.339 109 V HA 0.206 4.326 4.120 0.000 0.000 0.261 109 V C 0.444 176.621 176.094 0.138 0.000 1.058 109 V CA -0.655 61.695 62.300 0.084 0.000 0.897 109 V CB 0.042 31.913 31.823 0.081 0.000 1.052 109 V HN 0.765 nan 8.190 nan 0.000 0.480 110 L N 5.152 126.464 121.223 0.147 0.000 2.737 110 L HA 0.015 4.355 4.340 0.000 0.000 0.275 110 L C 1.625 178.608 176.870 0.188 0.000 1.179 110 L CA 0.649 55.639 54.840 0.251 0.000 0.970 110 L CB -0.117 42.059 42.059 0.195 0.000 1.268 110 L HN 0.751 nan 8.230 nan 0.000 0.485 111 G N 3.717 112.653 108.800 0.227 0.000 2.518 111 G HA2 -0.041 3.919 3.960 0.000 0.000 0.213 111 G HA3 -0.041 3.919 3.960 0.000 0.000 0.213 111 G C 0.598 175.477 174.900 -0.036 0.000 1.226 111 G CA -0.070 45.074 45.100 0.072 0.000 0.822 111 G HN 0.680 nan 8.290 nan 0.000 0.546 112 Q N 0.651 120.319 119.800 -0.220 0.000 2.162 112 Q HA 0.479 4.819 4.340 0.000 0.000 0.197 112 Q C -2.680 173.242 176.000 -0.130 0.000 1.013 112 Q CA -1.729 53.914 55.803 -0.266 0.000 1.040 112 Q CB 0.116 28.560 28.738 -0.490 0.000 1.114 112 Q HN 0.042 nan 8.270 nan 0.000 0.547 113 P HA 0.119 nan 4.420 nan 0.000 0.274 113 P C -0.880 176.500 177.300 0.133 0.000 1.246 113 P CA -0.297 62.822 63.100 0.031 0.000 0.795 113 P CB 0.520 32.231 31.700 0.017 0.000 1.006 114 K N 0.639 121.153 120.400 0.191 0.000 2.237 114 K HA 0.546 4.866 4.320 0.000 0.000 0.270 114 K C -0.405 176.325 176.600 0.217 0.000 1.015 114 K CA -0.176 56.276 56.287 0.274 0.000 0.949 114 K CB 0.720 33.349 32.500 0.216 0.000 0.976 114 K HN 0.484 nan 8.250 nan 0.000 0.472 115 A N 3.426 126.406 122.820 0.267 0.000 2.651 115 A HA 0.209 4.529 4.320 0.000 0.000 0.290 115 A C -0.801 176.827 177.584 0.074 0.000 1.185 115 A CA -0.912 51.228 52.037 0.171 0.000 0.746 115 A CB 0.319 19.434 19.000 0.191 0.000 1.213 115 A HN 0.625 nan 8.150 nan 0.000 0.429 116 N N 3.784 122.518 118.700 0.057 0.000 2.454 116 N HA 0.273 5.013 4.740 0.000 0.000 0.260 116 N C -2.285 173.194 175.510 -0.052 0.000 1.218 116 N CA -0.743 52.294 53.050 -0.022 0.000 0.904 116 N CB 0.730 39.246 38.487 0.047 0.000 1.065 116 N HN 0.477 nan 8.380 nan 0.000 0.462 117 P HA 0.083 nan 4.420 nan 0.000 0.275 117 P C -0.668 176.590 177.300 -0.069 0.000 1.228 117 P CA -0.200 62.819 63.100 -0.136 0.000 0.786 117 P CB 0.563 31.959 31.700 -0.505 0.000 0.927 118 T N 2.140 116.692 114.554 -0.002 0.000 2.727 118 T HA 0.272 4.622 4.350 0.000 0.000 0.298 118 T C 0.172 174.871 174.700 -0.002 0.000 0.942 118 T CA -0.314 61.791 62.100 0.009 0.000 0.997 118 T CB 0.173 69.067 68.868 0.045 0.000 0.917 118 T HN 0.329 nan 8.240 nan 0.000 0.487 119 V N 4.040 123.938 119.914 -0.026 0.000 2.539 119 V HA 0.828 4.948 4.120 0.000 0.000 0.292 119 V C -0.445 175.658 176.094 0.015 0.000 1.045 119 V CA -0.304 61.983 62.300 -0.022 0.000 0.945 119 V CB 1.692 33.468 31.823 -0.077 0.000 0.993 119 V HN 0.867 nan 8.190 nan 0.000 0.464 120 T N 7.328 121.924 114.554 0.071 0.000 2.965 120 T HA 0.422 4.772 4.350 0.000 0.000 0.306 120 T C -0.524 174.282 174.700 0.176 0.000 0.991 120 T CA -0.287 61.870 62.100 0.095 0.000 1.001 120 T CB 0.981 69.982 68.868 0.221 0.000 0.984 120 T HN 0.782 nan 8.240 nan 0.000 0.446 121 L N 3.413 124.672 121.223 0.061 0.000 2.375 121 L HA 0.688 5.028 4.340 0.000 0.000 0.271 121 L C -1.233 175.716 176.870 0.132 0.000 1.107 121 L CA -0.610 54.319 54.840 0.148 0.000 0.806 121 L CB 0.648 42.757 42.059 0.084 0.000 1.146 121 L HN 0.582 nan 8.230 nan 0.000 0.447 122 F N 3.240 123.240 119.950 0.083 0.000 2.561 122 F HA 0.485 5.012 4.527 0.000 0.000 0.313 122 F C -2.196 173.599 175.800 -0.008 0.000 1.126 122 F CA -1.840 56.184 58.000 0.041 0.000 0.918 122 F CB 1.632 40.646 39.000 0.023 0.000 1.199 122 F HN 0.283 nan 8.300 nan 0.000 0.444 123 P HA 0.391 nan 4.420 nan 0.000 0.280 123 P C -2.764 174.430 177.300 -0.176 0.000 1.272 123 P CA -2.164 60.879 63.100 -0.095 0.000 0.819 123 P CB 0.190 31.921 31.700 0.051 0.000 1.122 124 P HA 0.019 nan 4.420 nan 0.000 0.260 124 P C 0.030 177.254 177.300 -0.127 0.000 1.185 124 P CA 0.371 63.255 63.100 -0.360 0.000 0.763 124 P CB -0.271 31.065 31.700 -0.608 0.000 0.776 125 S N 1.581 117.238 115.700 -0.071 0.000 2.572 125 S HA 0.071 4.541 4.470 0.000 0.000 0.279 125 S C 1.570 176.170 174.600 -0.000 0.000 1.341 125 S CA 0.073 58.269 58.200 -0.007 0.000 1.043 125 S CB 0.477 63.678 63.200 0.001 0.000 0.887 125 S HN 0.497 nan 8.310 nan 0.000 0.516 126 S N 1.666 117.387 115.700 0.034 0.000 2.365 126 S HA -0.244 4.226 4.470 0.000 0.000 0.225 126 S C 1.504 176.117 174.600 0.021 0.000 1.039 126 S CA 1.470 59.696 58.200 0.043 0.000 1.033 126 S CB -0.932 62.298 63.200 0.051 0.000 0.887 126 S HN 0.771 nan 8.310 nan 0.000 0.447 127 E N 1.388 121.594 120.200 0.011 0.000 2.171 127 E HA -0.098 4.252 4.350 0.000 0.000 0.197 127 E C 2.075 178.668 176.600 -0.011 0.000 0.997 127 E CA 1.391 57.792 56.400 0.001 0.000 0.810 127 E CB -0.389 29.309 29.700 -0.002 0.000 0.738 127 E HN 0.762 nan 8.360 nan 0.000 0.467 128 E N -0.745 119.441 120.200 -0.024 0.000 2.152 128 E HA -0.110 4.240 4.350 0.000 0.000 0.192 128 E C 1.856 178.434 176.600 -0.038 0.000 0.983 128 E CA 0.607 56.979 56.400 -0.047 0.000 0.818 128 E CB 0.022 29.673 29.700 -0.081 0.000 0.758 128 E HN 0.237 nan 8.360 nan 0.000 0.467 129 L N 0.408 121.623 121.223 -0.014 0.000 2.240 129 L HA -0.118 4.222 4.340 0.000 0.000 0.211 129 L C 2.317 179.198 176.870 0.018 0.000 1.106 129 L CA 0.761 55.610 54.840 0.015 0.000 0.793 129 L CB -0.127 41.969 42.059 0.062 0.000 0.927 129 L HN 0.028 nan 8.230 nan 0.000 0.446 130 Q N 0.022 119.829 119.800 0.012 0.000 2.170 130 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 130 Q C 2.010 178.010 176.000 0.001 0.000 0.976 130 Q CA 1.381 57.190 55.803 0.010 0.000 0.858 130 Q CB -0.137 28.606 28.738 0.009 0.000 0.907 130 Q HN 0.561 nan 8.270 nan 0.000 0.433 131 A N 0.588 123.403 122.820 -0.009 0.000 2.302 131 A HA 0.001 4.321 4.320 0.000 0.000 0.219 131 A C 0.265 177.840 177.584 -0.016 0.000 1.243 131 A CA -0.192 51.836 52.037 -0.015 0.000 0.856 131 A CB -0.213 18.771 19.000 -0.027 0.000 0.893 131 A HN 0.483 nan 8.150 nan 0.000 0.491 132 N N -0.457 118.239 118.700 -0.007 0.000 2.714 132 N HA -0.150 4.590 4.740 0.000 0.000 0.252 132 N C -0.819 174.681 175.510 -0.017 0.000 1.014 132 N CA 1.026 54.075 53.050 -0.001 0.000 0.735 132 N CB -0.559 37.932 38.487 0.007 0.000 0.924 132 N HN 0.631 nan 8.380 nan 0.000 0.540 133 K N 0.189 120.566 120.400 -0.038 0.000 2.318 133 K HA 0.754 5.074 4.320 0.000 0.000 0.249 133 K C -0.730 175.808 176.600 -0.104 0.000 0.942 133 K CA -0.556 55.688 56.287 -0.071 0.000 0.808 133 K CB 1.985 34.432 32.500 -0.089 0.000 1.189 133 K HN 0.212 nan 8.250 nan 0.000 0.428 134 A N 1.434 124.169 122.820 -0.142 0.000 2.353 134 A HA 0.624 4.944 4.320 0.000 0.000 0.299 134 A C -1.120 176.283 177.584 -0.301 0.000 1.089 134 A CA -0.657 51.230 52.037 -0.251 0.000 0.736 134 A CB 1.036 19.903 19.000 -0.222 0.000 1.195 134 A HN 0.588 nan 8.150 nan 0.000 0.447 135 T N 1.947 116.289 114.554 -0.354 0.000 3.011 135 T HA 0.568 4.918 4.350 0.000 0.000 0.303 135 T C -0.765 173.735 174.700 -0.334 0.000 0.997 135 T CA -0.269 61.633 62.100 -0.329 0.000 1.007 135 T CB 0.957 69.652 68.868 -0.289 0.000 1.017 135 T HN 0.465 nan 8.240 nan 0.000 0.443 136 L N 3.099 124.124 121.223 -0.331 0.000 2.296 136 L HA 0.741 5.081 4.340 0.000 0.000 0.286 136 L C -0.604 176.294 176.870 0.047 0.000 1.023 136 L CA -0.931 53.785 54.840 -0.207 0.000 0.812 136 L CB 1.623 43.449 42.059 -0.388 0.000 1.223 136 L HN 0.458 nan 8.230 nan 0.000 0.421 137 V N 2.185 122.212 119.914 0.189 0.000 2.715 137 V HA 0.377 4.497 4.120 0.000 0.000 0.310 137 V C -0.696 175.625 176.094 0.378 0.000 1.054 137 V CA -0.680 61.772 62.300 0.253 0.000 0.928 137 V CB 2.025 33.867 31.823 0.031 0.000 1.007 137 V HN 0.841 nan 8.190 nan 0.000 0.437 138 c N 6.312 125.113 118.600 0.335 0.000 2.356 138 c HA 0.664 5.234 4.570 0.000 0.000 0.324 138 c C -0.577 173.600 174.090 0.145 0.000 1.167 138 c CA -0.649 55.798 56.329 0.196 0.000 1.420 138 c CB -0.035 42.474 42.510 -0.002 0.000 2.036 138 c HN 0.816 nan 8.230 nan 0.000 0.435 139 L N 7.264 128.589 121.223 0.169 0.000 2.305 139 L HA 0.670 5.011 4.340 0.000 0.000 0.281 139 L C -0.517 176.406 176.870 0.089 0.000 1.085 139 L CA 0.270 55.190 54.840 0.132 0.000 0.813 139 L CB 0.822 42.985 42.059 0.173 0.000 1.157 139 L HN 0.635 nan 8.230 nan 0.000 0.436 140 I N 5.045 125.661 120.570 0.076 0.000 2.437 140 I HA 0.380 4.550 4.170 0.000 0.000 0.279 140 I C -0.305 175.922 176.117 0.184 0.000 1.028 140 I CA -0.091 61.220 61.300 0.018 0.000 1.142 140 I CB 1.297 39.208 38.000 -0.148 0.000 1.266 140 I HN 0.699 nan 8.210 nan 0.000 0.461 141 S N 2.261 118.070 115.700 0.181 0.000 2.607 141 S HA 0.625 5.095 4.470 0.000 0.000 0.303 141 S C -0.521 174.248 174.600 0.282 0.000 1.086 141 S CA -0.711 57.633 58.200 0.241 0.000 0.995 141 S CB 1.685 64.972 63.200 0.145 0.000 1.084 141 S HN 0.617 nan 8.310 nan 0.000 0.507 142 D N 0.419 120.967 120.400 0.248 0.000 3.278 142 D HA -0.083 4.557 4.640 0.000 0.000 0.233 142 D C -0.780 175.686 176.300 0.278 0.000 1.149 142 D CA 1.757 55.864 54.000 0.178 0.000 0.957 142 D CB -1.452 39.410 40.800 0.105 0.000 0.913 142 D HN 0.683 nan 8.370 nan 0.000 0.409 143 F N 0.004 120.003 119.950 0.082 0.000 2.631 143 F HA 0.779 5.306 4.527 0.000 0.000 0.308 143 F C -1.542 174.408 175.800 0.249 0.000 1.097 143 F CA -1.418 56.589 58.000 0.012 0.000 0.952 143 F CB 1.503 40.372 39.000 -0.218 0.000 1.307 143 F HN -0.019 nan 8.300 nan 0.000 0.450 144 Y N 2.577 122.963 120.300 0.143 0.000 2.424 144 Y HA 0.551 5.101 4.550 0.000 0.000 0.323 144 Y C -3.063 173.064 175.900 0.378 0.000 1.174 144 Y CA -2.066 56.162 58.100 0.212 0.000 1.060 144 Y CB 2.519 41.080 38.460 0.168 0.000 1.314 144 Y HN 0.552 nan 8.280 nan 0.000 0.439 145 P HA 0.162 nan 4.420 nan 0.000 0.272 145 P C 0.372 177.500 177.300 -0.286 0.000 1.230 145 P CA 0.124 62.771 63.100 -0.754 0.000 0.788 145 P CB 0.888 32.201 31.700 -0.645 0.000 0.949 146 G N 0.249 108.548 108.800 -0.835 0.000 3.337 146 G HA2 0.287 4.247 3.960 0.000 0.000 0.226 146 G HA3 0.287 4.247 3.960 0.000 0.000 0.226 146 G C 0.263 174.927 174.900 -0.392 0.000 1.295 146 G CA 0.068 44.430 45.100 -1.229 0.000 1.427 146 G HN 0.728 nan 8.290 nan 0.000 0.535 147 A N -0.433 122.399 122.820 0.020 0.000 2.356 147 A HA 0.777 5.097 4.320 0.000 0.000 0.310 147 A C -1.095 176.656 177.584 0.279 0.000 1.075 147 A CA -0.526 51.580 52.037 0.116 0.000 0.746 147 A CB 2.452 21.434 19.000 -0.030 0.000 1.221 147 A HN 0.344 nan 8.150 nan 0.000 0.443 148 V N 1.414 121.440 119.914 0.187 0.000 2.925 148 V HA 0.672 4.792 4.120 0.000 0.000 0.311 148 V C -0.283 175.813 176.094 0.004 0.000 1.104 148 V CA -0.285 62.042 62.300 0.045 0.000 0.954 148 V CB 2.755 34.481 31.823 -0.161 0.000 1.022 148 V HN 0.993 nan 8.190 nan 0.000 0.427 149 T N 3.763 118.300 114.554 -0.029 0.000 2.823 149 T HA 0.666 5.016 4.350 0.000 0.000 0.279 149 T C -0.676 173.991 174.700 -0.056 0.000 0.998 149 T CA -0.295 61.789 62.100 -0.027 0.000 0.994 149 T CB 1.608 70.464 68.868 -0.019 0.000 0.960 149 T HN 0.376 nan 8.240 nan 0.000 0.448 150 V N 2.085 121.974 119.914 -0.042 0.000 2.715 150 V HA 0.929 5.049 4.120 0.000 0.000 0.310 150 V C -0.365 175.699 176.094 -0.050 0.000 1.054 150 V CA -0.672 61.583 62.300 -0.076 0.000 0.928 150 V CB 1.741 33.537 31.823 -0.045 0.000 1.007 150 V HN 1.112 nan 8.190 nan 0.000 0.437 151 A N 3.456 126.201 122.820 -0.124 0.000 2.513 151 A HA 0.701 5.021 4.320 0.000 0.000 0.296 151 A C -1.817 175.692 177.584 -0.126 0.000 1.052 151 A CA -0.586 51.427 52.037 -0.040 0.000 0.714 151 A CB 0.796 19.784 19.000 -0.020 0.000 1.279 151 A HN 0.713 nan 8.150 nan 0.000 0.397 152 W N 1.377 122.697 121.300 0.034 0.000 2.516 152 W HA 0.725 5.385 4.660 0.000 0.000 0.343 152 W C 0.242 176.789 176.519 0.046 0.000 1.094 152 W CA -0.114 57.268 57.345 0.063 0.000 1.250 152 W CB 1.809 31.325 29.460 0.093 0.000 1.308 152 W HN 0.614 nan 8.180 nan 0.000 0.588 153 K N 1.317 121.919 120.400 0.337 0.000 2.498 153 K HA 0.732 5.052 4.320 0.000 0.000 0.254 153 K C -1.170 175.448 176.600 0.030 0.000 0.933 153 K CA -0.895 55.477 56.287 0.142 0.000 0.806 153 K CB 2.183 34.722 32.500 0.065 0.000 1.301 153 K HN 0.375 nan 8.250 nan 0.000 0.432 154 A N 2.809 125.524 122.820 -0.175 0.000 2.709 154 A HA 0.412 4.732 4.320 0.000 0.000 0.332 154 A C -0.929 176.530 177.584 -0.209 0.000 1.241 154 A CA -0.423 51.262 52.037 -0.586 0.000 0.782 154 A CB -0.059 18.390 19.000 -0.917 0.000 1.109 154 A HN 0.817 nan 8.150 nan 0.000 0.472 155 D N 1.494 121.812 120.400 -0.137 0.000 2.778 155 D HA -0.181 4.459 4.640 0.000 0.000 0.246 155 D C 1.240 177.532 176.300 -0.012 0.000 1.107 155 D CA 2.346 56.328 54.000 -0.031 0.000 0.732 155 D CB -1.267 39.543 40.800 0.016 0.000 1.055 155 D HN 1.813 nan 8.370 nan 0.000 0.429 156 G N -0.777 108.017 108.800 -0.011 0.000 2.302 156 G HA2 -0.383 3.577 3.960 0.000 0.000 0.263 156 G HA3 -0.383 3.577 3.960 0.000 0.000 0.263 156 G C 0.531 175.436 174.900 0.008 0.000 0.995 156 G CA 0.683 45.785 45.100 0.002 0.000 0.622 156 G HN 0.682 nan 8.290 nan 0.000 0.538 157 S N 3.949 119.651 115.700 0.003 0.000 2.498 157 S HA 0.442 4.912 4.470 0.000 0.000 0.281 157 S C -1.642 172.973 174.600 0.026 0.000 1.265 157 S CA -0.271 57.938 58.200 0.015 0.000 1.071 157 S CB 1.388 64.600 63.200 0.020 0.000 0.894 157 S HN 0.504 nan 8.310 nan 0.000 0.491 158 P HA 0.044 nan 4.420 nan 0.000 0.264 158 P C -0.629 176.716 177.300 0.075 0.000 1.193 158 P CA -0.089 63.049 63.100 0.063 0.000 0.763 158 P CB 0.488 32.218 31.700 0.049 0.000 0.810 159 V N 5.474 125.460 119.914 0.121 0.000 2.407 159 V HA 0.024 4.144 4.120 0.000 0.000 0.278 159 V C 1.493 177.641 176.094 0.090 0.000 1.037 159 V CA -0.268 62.098 62.300 0.110 0.000 0.900 159 V CB 1.151 33.067 31.823 0.154 0.000 0.983 159 V HN 0.546 nan 8.190 nan 0.000 0.459 160 K N 5.154 125.589 120.400 0.059 0.000 1.970 160 K HA 0.035 4.355 4.320 0.000 0.000 0.225 160 K C 0.655 177.272 176.600 0.029 0.000 1.045 160 K CA 1.649 57.961 56.287 0.042 0.000 1.002 160 K CB -0.568 31.953 32.500 0.035 0.000 0.743 160 K HN 0.728 nan 8.250 nan 0.000 0.445 161 A N -1.424 121.404 122.820 0.014 0.000 2.435 161 A HA 0.687 5.007 4.320 0.000 0.000 0.304 161 A C 0.598 178.161 177.584 -0.034 0.000 1.064 161 A CA -0.242 51.792 52.037 -0.006 0.000 0.727 161 A CB 1.673 20.674 19.000 0.002 0.000 1.284 161 A HN 0.699 nan 8.150 nan 0.000 0.415 162 G N -0.417 108.350 108.800 -0.055 0.000 3.006 162 G HA2 0.012 3.972 3.960 0.000 0.000 0.195 162 G HA3 0.012 3.972 3.960 0.000 0.000 0.195 162 G C 0.145 174.966 174.900 -0.132 0.000 1.034 162 G CA 0.122 45.172 45.100 -0.083 0.000 0.807 162 G HN 1.455 nan 8.290 nan 0.000 0.469 163 V N 2.151 121.964 119.914 -0.169 0.000 2.740 163 V HA 0.559 4.679 4.120 0.000 0.000 0.303 163 V C -0.067 175.880 176.094 -0.246 0.000 1.054 163 V CA 0.125 62.303 62.300 -0.203 0.000 1.106 163 V CB 1.391 33.197 31.823 -0.028 0.000 0.957 163 V HN 0.368 nan 8.190 nan 0.000 0.486 164 E N 1.990 121.933 120.200 -0.428 0.000 2.311 164 E HA 0.358 4.708 4.350 0.000 0.000 0.281 164 E C -1.195 175.195 176.600 -0.349 0.000 0.905 164 E CA -0.514 55.594 56.400 -0.486 0.000 0.778 164 E CB 2.202 31.382 29.700 -0.867 0.000 1.240 164 E HN 0.665 nan 8.360 nan 0.000 0.410 165 T N 1.776 116.249 114.554 -0.135 0.000 2.794 165 T HA 0.354 4.704 4.350 0.000 0.000 0.280 165 T C 0.431 175.124 174.700 -0.013 0.000 0.987 165 T CA -0.356 61.727 62.100 -0.030 0.000 0.993 165 T CB 1.717 70.602 68.868 0.028 0.000 0.939 165 T HN 0.192 nan 8.240 nan 0.000 0.449 166 T N 2.724 117.296 114.554 0.029 0.000 2.698 166 T HA 0.229 4.579 4.350 0.000 0.000 0.295 166 T C 0.451 175.195 174.700 0.074 0.000 1.007 166 T CA -0.370 61.763 62.100 0.056 0.000 0.980 166 T CB 0.277 69.195 68.868 0.084 0.000 1.036 166 T HN 0.397 nan 8.240 nan 0.000 0.526 167 K N 1.808 122.257 120.400 0.082 0.000 2.130 167 K HA 0.345 4.665 4.320 0.000 0.000 0.268 167 K C -2.548 174.136 176.600 0.139 0.000 0.983 167 K CA -1.821 54.524 56.287 0.097 0.000 0.893 167 K CB 0.865 33.412 32.500 0.078 0.000 1.066 167 K HN 0.282 nan 8.250 nan 0.000 0.450 168 P HA -0.020 nan 4.420 nan 0.000 0.258 168 P C -1.093 176.370 177.300 0.270 0.000 1.187 168 P CA 0.456 63.704 63.100 0.247 0.000 0.767 168 P CB 0.472 32.280 31.700 0.180 0.000 0.770 169 S N 2.806 118.647 115.700 0.235 0.000 2.509 169 S HA 0.335 4.805 4.470 0.000 0.000 0.297 169 S C -0.005 174.576 174.600 -0.032 0.000 1.118 169 S CA -0.864 57.414 58.200 0.130 0.000 1.074 169 S CB 1.208 64.449 63.200 0.068 0.000 1.038 169 S HN 0.314 nan 8.310 nan 0.000 0.498 170 K N 2.008 122.283 120.400 -0.208 0.000 2.270 170 K HA 0.185 4.505 4.320 0.000 0.000 0.276 170 K C -0.118 176.312 176.600 -0.282 0.000 1.023 170 K CA -0.105 55.846 56.287 -0.560 0.000 0.955 170 K CB 0.410 32.632 32.500 -0.463 0.000 0.975 170 K HN 0.587 nan 8.250 nan 0.000 0.471 171 Q N 0.785 120.409 119.800 -0.293 0.000 2.207 171 Q HA 0.164 4.504 4.340 0.000 0.000 0.237 171 Q C 0.785 176.707 176.000 -0.131 0.000 0.998 171 Q CA -0.549 55.162 55.803 -0.153 0.000 0.951 171 Q CB 1.227 29.898 28.738 -0.112 0.000 1.213 171 Q HN 0.772 nan 8.270 nan 0.000 0.499 172 S N -0.222 115.428 115.700 -0.082 0.000 2.561 172 S HA -0.076 4.394 4.470 0.000 0.000 0.225 172 S C 0.712 175.272 174.600 -0.067 0.000 0.977 172 S CA 0.806 58.967 58.200 -0.066 0.000 0.926 172 S CB -0.326 62.848 63.200 -0.043 0.000 0.769 172 S HN 0.728 nan 8.310 nan 0.000 0.533 173 N N 1.093 119.746 118.700 -0.078 0.000 2.235 173 N HA 0.057 4.797 4.740 0.000 0.000 0.209 173 N C -0.237 175.208 175.510 -0.108 0.000 1.122 173 N CA 0.079 53.084 53.050 -0.075 0.000 0.845 173 N CB -0.451 38.004 38.487 -0.053 0.000 1.004 173 N HN 0.238 nan 8.380 nan 0.000 0.499 174 N N -0.158 118.455 118.700 -0.145 0.000 2.936 174 N HA -0.163 4.577 4.740 0.000 0.000 0.236 174 N C -0.351 175.005 175.510 -0.256 0.000 0.930 174 N CA 1.116 54.053 53.050 -0.188 0.000 0.966 174 N CB -0.924 37.480 38.487 -0.137 0.000 1.090 174 N HN 0.562 nan 8.380 nan 0.000 0.592 175 K N -0.715 119.549 120.400 -0.226 0.000 2.520 175 K HA 0.473 4.793 4.320 0.000 0.000 0.256 175 K C -0.233 176.083 176.600 -0.474 0.000 1.033 175 K CA -0.367 55.816 56.287 -0.173 0.000 1.007 175 K CB 0.441 32.933 32.500 -0.013 0.000 1.330 175 K HN -0.060 nan 8.250 nan 0.000 0.507 176 Y N -0.743 119.367 120.300 -0.318 0.000 2.528 176 Y HA 0.550 5.100 4.550 0.000 0.000 0.335 176 Y C -0.495 175.233 175.900 -0.287 0.000 1.093 176 Y CA -0.892 56.874 58.100 -0.556 0.000 1.134 176 Y CB 2.211 39.918 38.460 -1.255 0.000 1.253 176 Y HN 0.520 nan 8.280 nan 0.000 0.478 177 A N 1.342 124.221 122.820 0.100 0.000 2.442 177 A HA 0.866 5.186 4.320 0.000 0.000 0.284 177 A C -1.371 176.405 177.584 0.319 0.000 1.058 177 A CA -0.252 51.949 52.037 0.274 0.000 0.738 177 A CB 0.442 19.515 19.000 0.122 0.000 1.242 177 A HN 0.874 nan 8.150 nan 0.000 0.421 178 A N 1.461 124.531 122.820 0.416 0.000 2.479 178 A HA 1.005 5.325 4.320 0.000 0.000 0.296 178 A C -0.089 177.603 177.584 0.179 0.000 1.121 178 A CA 0.005 52.210 52.037 0.281 0.000 0.743 178 A CB 1.533 20.726 19.000 0.322 0.000 1.323 178 A HN 2.311 nan 8.150 nan 0.000 0.415 179 S N -0.416 115.366 115.700 0.137 0.000 2.579 179 S HA 0.842 5.312 4.470 0.000 0.000 0.272 179 S C -0.749 173.928 174.600 0.128 0.000 1.141 179 S CA -0.203 58.071 58.200 0.122 0.000 0.843 179 S CB 1.582 64.850 63.200 0.113 0.000 1.122 179 S HN 1.682 nan 8.310 nan 0.000 0.468 180 S N 0.628 116.433 115.700 0.175 0.000 2.546 180 S HA 0.844 5.314 4.470 0.000 0.000 0.274 180 S C -1.850 172.978 174.600 0.380 0.000 1.121 180 S CA -0.647 57.690 58.200 0.227 0.000 0.887 180 S CB 1.124 64.485 63.200 0.268 0.000 1.094 180 S HN 1.331 nan 8.310 nan 0.000 0.474 181 Y N 1.704 122.132 120.300 0.214 0.000 2.615 181 Y HA 0.879 5.429 4.550 0.000 0.000 0.341 181 Y C -1.819 173.942 175.900 -0.231 0.000 1.089 181 Y CA -1.481 56.640 58.100 0.035 0.000 1.049 181 Y CB 0.879 39.316 38.460 -0.037 0.000 1.296 181 Y HN 0.640 nan 8.280 nan 0.000 0.470 182 L N 1.685 122.826 121.223 -0.137 0.000 2.431 182 L HA 0.821 5.161 4.340 0.000 0.000 0.266 182 L C -1.343 175.394 176.870 -0.222 0.000 0.978 182 L CA -0.263 54.326 54.840 -0.419 0.000 0.822 182 L CB 2.583 43.932 42.059 -1.183 0.000 1.310 182 L HN 0.800 nan 8.230 nan 0.000 0.409 183 S N 5.102 120.718 115.700 -0.140 0.000 2.454 183 S HA 0.850 5.320 4.470 0.000 0.000 0.306 183 S C -1.018 173.491 174.600 -0.151 0.000 1.100 183 S CA -0.612 57.500 58.200 -0.146 0.000 1.087 183 S CB 1.442 64.599 63.200 -0.072 0.000 1.019 183 S HN 0.408 nan 8.310 nan 0.000 0.480 184 L N 1.970 123.096 121.223 -0.161 0.000 2.341 184 L HA 0.629 4.969 4.340 0.000 0.000 0.254 184 L C 0.628 177.470 176.870 -0.047 0.000 1.040 184 L CA -0.690 54.096 54.840 -0.090 0.000 0.837 184 L CB 1.494 43.495 42.059 -0.097 0.000 1.425 184 L HN 0.794 nan 8.230 nan 0.000 0.414 185 T N -2.654 111.912 114.554 0.020 0.000 2.899 185 T HA 0.387 4.737 4.350 0.000 0.000 0.284 185 T C -2.131 172.633 174.700 0.107 0.000 1.004 185 T CA -1.572 60.556 62.100 0.047 0.000 1.043 185 T CB 1.241 70.145 68.868 0.060 0.000 1.013 185 T HN 0.353 nan 8.240 nan 0.000 0.518 186 P HA -0.024 nan 4.420 nan 0.000 0.230 186 P C 0.969 178.409 177.300 0.234 0.000 1.158 186 P CA 0.692 63.916 63.100 0.206 0.000 0.769 186 P CB 0.050 31.835 31.700 0.141 0.000 0.807 187 E N -0.788 119.510 120.200 0.163 0.000 2.166 187 E HA -0.081 4.269 4.350 0.000 0.000 0.192 187 E C 1.929 178.640 176.600 0.186 0.000 0.967 187 E CA 0.542 57.023 56.400 0.135 0.000 0.840 187 E CB -1.215 28.535 29.700 0.084 0.000 0.795 187 E HN 0.117 nan 8.360 nan 0.000 0.470 188 Q N 0.020 119.951 119.800 0.218 0.000 2.135 188 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 188 Q C 1.575 177.882 176.000 0.512 0.000 0.981 188 Q CA 1.757 57.751 55.803 0.319 0.000 0.856 188 Q CB -0.297 28.582 28.738 0.234 0.000 0.902 188 Q HN 0.546 nan 8.270 nan 0.000 0.425 189 W N 1.355 122.751 121.300 0.160 0.000 2.338 189 W HA -0.231 4.429 4.660 0.000 0.000 0.325 189 W C 1.496 178.163 176.519 0.246 0.000 1.206 189 W CA 1.015 58.449 57.345 0.148 0.000 1.257 189 W CB -0.089 29.373 29.460 0.003 0.000 1.184 189 W HN -0.068 nan 8.180 nan 0.000 0.456 190 K N 1.161 121.583 120.400 0.036 0.000 2.442 190 K HA -0.160 4.160 4.320 0.000 0.000 0.199 190 K C 2.130 178.679 176.600 -0.084 0.000 1.044 190 K CA 1.665 57.857 56.287 -0.159 0.000 0.941 190 K CB -0.404 32.063 32.500 -0.056 0.000 0.759 190 K HN 0.265 nan 8.250 nan 0.000 0.472 191 S N -0.893 114.814 115.700 0.012 0.000 2.345 191 S HA -0.085 4.386 4.470 0.000 0.000 0.219 191 S C 0.700 175.172 174.600 -0.213 0.000 1.031 191 S CA 0.402 58.532 58.200 -0.115 0.000 0.984 191 S CB -0.571 62.520 63.200 -0.181 0.000 0.874 191 S HN 0.308 nan 8.310 nan 0.000 0.451 192 H N 0.839 119.900 119.070 -0.015 0.000 2.679 192 H HA 0.433 4.989 4.556 0.000 0.000 0.369 192 H C 1.571 176.837 175.328 -0.104 0.000 1.178 192 H CA -0.017 55.998 56.048 -0.055 0.000 1.419 192 H CB 0.542 30.257 29.762 -0.079 0.000 1.458 192 H HN 0.158 nan 8.280 nan 0.000 0.605 193 R N 0.385 120.897 120.500 0.019 0.000 2.080 193 R HA 0.086 4.426 4.340 0.000 0.000 0.222 193 R C -0.145 176.161 176.300 0.011 0.000 1.107 193 R CA 1.133 57.222 56.100 -0.018 0.000 0.980 193 R CB 0.314 30.602 30.300 -0.020 0.000 0.879 193 R HN 0.694 nan 8.270 nan 0.000 0.439 194 S N -1.564 114.164 115.700 0.046 0.000 2.547 194 S HA 0.439 4.909 4.470 0.000 0.000 0.270 194 S C -1.469 173.186 174.600 0.091 0.000 1.150 194 S CA -1.017 57.251 58.200 0.114 0.000 0.850 194 S CB 1.268 64.518 63.200 0.083 0.000 1.118 194 S HN 0.068 nan 8.310 nan 0.000 0.461 195 Y N 0.538 120.980 120.300 0.236 0.000 2.446 195 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 195 Y C 0.278 176.332 175.900 0.255 0.000 0.984 195 Y CA -0.311 57.966 58.100 0.295 0.000 1.058 195 Y CB 2.662 41.384 38.460 0.437 0.000 1.220 195 Y HN 0.857 nan 8.280 nan 0.000 0.455 196 S N 1.186 117.099 115.700 0.355 0.000 2.536 196 S HA 0.492 4.962 4.470 0.000 0.000 0.298 196 S C -1.446 173.095 174.600 -0.098 0.000 1.083 196 S CA -0.714 57.564 58.200 0.131 0.000 0.995 196 S CB 1.701 64.926 63.200 0.042 0.000 1.058 196 S HN 0.729 nan 8.310 nan 0.000 0.488 197 c N 3.098 121.487 118.600 -0.351 0.000 2.298 197 c HA 0.602 5.172 4.570 0.000 0.000 0.323 197 c C -0.427 173.427 174.090 -0.394 0.000 1.284 197 c CA -0.233 55.640 56.329 -0.761 0.000 1.577 197 c CB -0.002 42.039 42.510 -0.781 0.000 2.249 197 c HN 0.894 nan 8.230 nan 0.000 0.497 198 Q N 4.251 123.827 119.800 -0.373 0.000 2.333 198 Q HA 0.724 5.064 4.340 0.000 0.000 0.267 198 Q C -1.774 174.110 176.000 -0.193 0.000 1.012 198 Q CA -0.359 55.319 55.803 -0.208 0.000 0.824 198 Q CB 2.151 30.810 28.738 -0.133 0.000 1.290 198 Q HN 0.651 nan 8.270 nan 0.000 0.449 199 V N 3.122 122.946 119.914 -0.150 0.000 2.623 199 V HA 0.418 4.538 4.120 0.000 0.000 0.304 199 V C -0.908 175.128 176.094 -0.097 0.000 1.054 199 V CA -0.279 61.935 62.300 -0.143 0.000 0.882 199 V CB 2.506 34.217 31.823 -0.187 0.000 1.002 199 V HN 0.842 nan 8.190 nan 0.000 0.424 200 T N 4.646 119.156 114.554 -0.073 0.000 2.824 200 T HA 0.483 4.833 4.350 0.000 0.000 0.280 200 T C -0.450 174.256 174.700 0.009 0.000 0.995 200 T CA -0.227 61.854 62.100 -0.031 0.000 1.009 200 T CB 0.634 69.484 68.868 -0.030 0.000 0.955 200 T HN 0.719 nan 8.240 nan 0.000 0.452 201 H N 3.516 122.541 119.070 -0.075 0.000 2.695 201 H HA 0.147 4.703 4.556 0.000 0.000 0.222 201 H C -0.582 174.735 175.328 -0.019 0.000 1.412 201 H CA -0.358 55.660 56.048 -0.050 0.000 1.347 201 H CB 0.109 29.834 29.762 -0.061 0.000 1.858 201 H HN 1.053 nan 8.280 nan 0.000 0.519 202 E N -0.073 120.029 120.200 -0.164 0.000 5.041 202 E HA -0.183 4.167 4.350 0.000 0.000 0.185 202 E C 0.632 177.191 176.600 -0.068 0.000 1.775 202 E CA 0.858 57.166 56.400 -0.154 0.000 1.128 202 E CB -1.736 27.815 29.700 -0.247 0.000 1.025 202 E HN 0.747 nan 8.360 nan 0.000 0.332 203 G N 1.780 110.557 108.800 -0.039 0.000 2.200 203 G HA2 -0.387 3.573 3.960 0.000 0.000 0.267 203 G HA3 -0.387 3.573 3.960 0.000 0.000 0.267 203 G C 0.175 175.078 174.900 0.004 0.000 0.993 203 G CA 0.631 45.722 45.100 -0.015 0.000 0.701 203 G HN 1.164 nan 8.290 nan 0.000 0.524 204 S N -0.305 115.404 115.700 0.015 0.000 2.672 204 S HA 0.693 5.163 4.470 0.000 0.000 0.291 204 S C -0.134 174.477 174.600 0.019 0.000 1.145 204 S CA 0.191 58.410 58.200 0.032 0.000 1.013 204 S CB 1.414 64.655 63.200 0.068 0.000 1.017 204 S HN 0.504 nan 8.310 nan 0.000 0.487 205 T N 3.189 117.743 114.554 -0.000 0.000 2.829 205 T HA 0.681 5.031 4.350 0.000 0.000 0.280 205 T C -0.969 173.716 174.700 -0.026 0.000 0.999 205 T CA -0.599 61.490 62.100 -0.018 0.000 0.983 205 T CB 1.602 70.458 68.868 -0.021 0.000 0.968 205 T HN 0.383 nan 8.240 nan 0.000 0.446 206 V N 2.392 122.278 119.914 -0.046 0.000 2.623 206 V HA 0.462 4.582 4.120 0.000 0.000 0.304 206 V C -0.531 175.521 176.094 -0.071 0.000 1.054 206 V CA -0.733 61.536 62.300 -0.052 0.000 0.882 206 V CB 1.941 33.731 31.823 -0.055 0.000 1.002 206 V HN 0.925 nan 8.190 nan 0.000 0.424 207 E N 4.246 124.411 120.200 -0.058 0.000 2.187 207 E HA 0.558 4.908 4.350 0.000 0.000 0.268 207 E C -1.130 175.439 176.600 -0.052 0.000 0.896 207 E CA -0.861 55.498 56.400 -0.067 0.000 0.766 207 E CB 1.354 31.024 29.700 -0.050 0.000 1.142 207 E HN 0.385 nan 8.360 nan 0.000 0.408 208 K N 2.107 122.468 120.400 -0.065 0.000 2.259 208 K HA 0.470 4.791 4.320 0.000 0.000 0.252 208 K C -0.961 175.640 176.600 0.001 0.000 0.936 208 K CA -0.678 55.589 56.287 -0.033 0.000 0.810 208 K CB 2.096 34.572 32.500 -0.040 0.000 1.143 208 K HN 0.509 nan 8.250 nan 0.000 0.427 209 T N 0.336 114.912 114.554 0.036 0.000 2.856 209 T HA 0.526 4.876 4.350 0.000 0.000 0.283 209 T C -0.783 173.991 174.700 0.124 0.000 1.008 209 T CA -0.693 61.458 62.100 0.086 0.000 0.997 209 T CB 1.855 70.762 68.868 0.066 0.000 0.992 209 T HN 0.178 nan 8.240 nan 0.000 0.454 210 V N 1.663 121.704 119.914 0.212 0.000 2.668 210 V HA 0.775 4.895 4.120 0.000 0.000 0.304 210 V C -0.749 175.557 176.094 0.352 0.000 1.071 210 V CA -0.591 61.875 62.300 0.276 0.000 0.894 210 V CB 1.739 33.747 31.823 0.308 0.000 1.008 210 V HN 1.184 nan 8.190 nan 0.000 0.425 211 A N 7.080 130.053 122.820 0.256 0.000 2.354 211 A HA 1.050 5.370 4.320 0.000 0.000 0.321 211 A C -2.876 174.706 177.584 -0.003 0.000 1.125 211 A CA -1.819 50.289 52.037 0.119 0.000 0.799 211 A CB 1.547 20.575 19.000 0.046 0.000 1.293 211 A HN 0.625 nan 8.150 nan 0.000 0.452 212 P HA 0.441 nan 4.420 nan 0.000 0.275 212 P C -0.507 176.672 177.300 -0.202 0.000 1.227 212 P CA 0.233 62.921 63.100 -0.687 0.000 0.781 212 P CB 1.047 32.123 31.700 -1.040 0.000 0.906 213 T N 1.212 115.734 114.554 -0.053 0.000 2.909 213 T HA 0.173 4.523 4.350 0.000 0.000 0.299 213 T C 0.852 175.581 174.700 0.049 0.000 1.073 213 T CA -0.441 61.672 62.100 0.021 0.000 0.999 213 T CB 1.584 70.502 68.868 0.083 0.000 1.098 213 T HN 0.327 nan 8.240 nan 0.000 0.477 214 E N 0.588 120.805 120.200 0.028 0.000 2.112 214 E HA -0.008 4.342 4.350 0.000 0.000 0.190 214 E C 1.964 178.605 176.600 0.068 0.000 0.979 214 E CA 0.940 57.365 56.400 0.042 0.000 0.814 214 E CB -0.167 29.543 29.700 0.017 0.000 0.762 214 E HN 0.862 nan 8.360 nan 0.000 0.460 215 C N 0.887 120.223 119.300 0.060 0.000 5.885 215 C HA -0.340 4.120 4.460 0.000 0.000 0.328 215 C C 0.588 175.606 174.990 0.047 0.000 2.433 215 C CA 1.432 60.485 59.018 0.058 0.000 2.197 215 C CB -1.554 26.233 27.740 0.078 0.000 3.236 215 C HN 0.644 nan 8.230 nan 0.000 0.260 216 S N 0.000 115.732 115.700 0.053 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.225 58.200 0.042 0.000 1.107 216 S CB 0.000 63.220 63.200 0.033 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517