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 1fsk_1_B DATA FIRST_RESID 1 DATA SEQUENCE NIVLTQSPKS MSVSVGERVT LSCKASENVD TYVFWFQQKP DQSPKLLLYG DATA SEQUENCE PSNRYTGVPD RFTGSGSTTD FTLTISSVQA EDLADYHCGQ SYSYPYTFGG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.541 175.510 0.051 0.000 1.280 1 N CA 0.000 53.077 53.050 0.045 0.000 0.885 1 N CB 0.000 38.506 38.487 0.032 0.000 1.341 2 I N 1.314 121.919 120.570 0.058 0.000 2.934 2 I HA 0.492 4.663 4.170 0.000 0.000 0.315 2 I C 0.134 176.265 176.117 0.023 0.000 0.997 2 I CA -1.129 60.201 61.300 0.050 0.000 1.184 2 I CB 1.458 39.496 38.000 0.063 0.000 1.400 2 I HN 0.272 nan 8.210 nan 0.000 0.549 3 V N 3.353 123.275 119.914 0.013 0.000 2.447 3 V HA 0.487 4.607 4.120 0.000 0.000 0.292 3 V C -0.770 175.316 176.094 -0.013 0.000 1.021 3 V CA -0.703 61.601 62.300 0.008 0.000 0.850 3 V CB 1.243 33.078 31.823 0.021 0.000 1.005 3 V HN 0.463 nan 8.190 nan 0.000 0.426 4 L N 4.553 125.755 121.223 -0.035 0.000 2.260 4 L HA 0.547 4.887 4.340 0.000 0.000 0.289 4 L C 0.427 177.287 176.870 -0.016 0.000 1.057 4 L CA 0.020 54.818 54.840 -0.069 0.000 0.811 4 L CB 1.307 43.275 42.059 -0.153 0.000 1.184 4 L HN 0.696 nan 8.230 nan 0.000 0.429 5 T N 3.317 117.871 114.554 0.001 0.000 2.758 5 T HA 0.323 4.673 4.350 0.000 0.000 0.285 5 T C -0.210 174.521 174.700 0.052 0.000 0.981 5 T CA -0.594 61.526 62.100 0.033 0.000 0.965 5 T CB 1.131 70.022 68.868 0.038 0.000 0.927 5 T HN 0.470 nan 8.240 nan 0.000 0.448 6 Q N 2.054 121.897 119.800 0.072 0.000 2.245 6 Q HA 0.683 5.023 4.340 0.000 0.000 0.256 6 Q C -0.505 175.555 176.000 0.100 0.000 0.942 6 Q CA -0.815 55.053 55.803 0.108 0.000 0.896 6 Q CB 1.863 30.682 28.738 0.135 0.000 1.272 6 Q HN 0.798 nan 8.270 nan 0.000 0.442 7 S N 0.896 116.660 115.700 0.107 0.000 2.533 7 S HA 0.640 5.110 4.470 0.000 0.000 0.271 7 S C -2.741 171.905 174.600 0.077 0.000 1.143 7 S CA -1.211 57.038 58.200 0.082 0.000 0.891 7 S CB 1.870 65.109 63.200 0.065 0.000 1.105 7 S HN 0.391 nan 8.310 nan 0.000 0.468 8 P HA 0.416 nan 4.420 nan 0.000 0.279 8 P C 0.301 177.638 177.300 0.062 0.000 1.282 8 P CA -0.448 62.684 63.100 0.053 0.000 0.788 8 P CB 0.842 32.566 31.700 0.041 0.000 1.139 9 K N -0.257 120.175 120.400 0.055 0.000 2.211 9 K HA -0.008 4.312 4.320 0.000 0.000 0.203 9 K C 0.748 177.384 176.600 0.060 0.000 1.050 9 K CA 0.981 57.302 56.287 0.058 0.000 0.945 9 K CB -0.329 32.200 32.500 0.048 0.000 0.732 9 K HN 0.659 nan 8.250 nan 0.000 0.451 10 S N -1.758 113.975 115.700 0.055 0.000 2.565 10 S HA 0.592 5.062 4.470 0.000 0.000 0.269 10 S C -0.831 173.799 174.600 0.050 0.000 1.153 10 S CA -1.139 57.096 58.200 0.058 0.000 0.835 10 S CB 1.223 64.455 63.200 0.055 0.000 1.122 10 S HN -0.036 nan 8.310 nan 0.000 0.462 11 M N 1.805 121.436 119.600 0.052 0.000 2.446 11 M HA 0.516 4.997 4.480 0.000 0.000 0.294 11 M C -1.298 175.029 176.300 0.045 0.000 1.158 11 M CA -0.486 54.837 55.300 0.037 0.000 0.899 11 M CB 2.735 35.345 32.600 0.017 0.000 1.687 11 M HN 0.755 nan 8.290 nan 0.000 0.455 12 S N 2.315 118.040 115.700 0.042 0.000 2.659 12 S HA 0.750 5.220 4.470 0.000 0.000 0.312 12 S C -0.805 173.819 174.600 0.040 0.000 1.114 12 S CA -0.761 57.473 58.200 0.055 0.000 1.063 12 S CB 1.535 64.780 63.200 0.076 0.000 0.996 12 S HN 0.566 nan 8.310 nan 0.000 0.478 13 V N 0.719 120.651 119.914 0.031 0.000 3.181 13 V HA 0.827 4.948 4.120 0.000 0.000 0.308 13 V C -0.388 175.714 176.094 0.014 0.000 1.214 13 V CA -0.927 61.381 62.300 0.014 0.000 1.053 13 V CB 1.840 33.655 31.823 -0.014 0.000 1.069 13 V HN 0.614 nan 8.190 nan 0.000 0.441 14 S N 0.883 116.587 115.700 0.007 0.000 2.616 14 S HA 0.553 5.024 4.470 0.000 0.000 0.277 14 S C -0.023 174.566 174.600 -0.017 0.000 1.234 14 S CA -0.086 58.116 58.200 0.003 0.000 1.028 14 S CB 1.552 64.760 63.200 0.013 0.000 0.988 14 S HN 1.735 nan 8.310 nan 0.000 0.522 15 V N 2.647 122.547 119.914 -0.023 0.000 2.458 15 V HA 0.496 4.616 4.120 0.000 0.000 0.287 15 V C 1.013 177.087 176.094 -0.034 0.000 1.009 15 V CA 1.636 63.916 62.300 -0.033 0.000 1.091 15 V CB -0.387 31.416 31.823 -0.033 0.000 0.960 15 V HN 1.252 nan 8.190 nan 0.000 0.476 16 G N 3.795 112.567 108.800 -0.047 0.000 2.545 16 G HA2 -0.155 3.805 3.960 0.000 0.000 0.195 16 G HA3 -0.155 3.805 3.960 0.000 0.000 0.195 16 G C 0.262 175.127 174.900 -0.058 0.000 1.009 16 G CA 0.088 45.158 45.100 -0.049 0.000 0.703 16 G HN 0.763 nan 8.290 nan 0.000 0.479 17 E N 0.561 120.729 120.200 -0.053 0.000 2.455 17 E HA 0.285 4.635 4.350 0.000 0.000 0.259 17 E C 0.357 176.908 176.600 -0.081 0.000 1.245 17 E CA 0.085 56.452 56.400 -0.056 0.000 1.013 17 E CB 0.502 30.176 29.700 -0.043 0.000 0.978 17 E HN 0.374 nan 8.360 nan 0.000 0.479 18 R N 0.562 121.015 120.500 -0.078 0.000 2.637 18 R HA 0.490 4.830 4.340 0.000 0.000 0.291 18 R C -1.528 174.712 176.300 -0.100 0.000 0.963 18 R CA -0.483 55.557 56.100 -0.101 0.000 0.901 18 R CB 1.311 31.559 30.300 -0.087 0.000 1.160 18 R HN 0.265 nan 8.270 nan 0.000 0.457 19 V N 1.684 121.518 119.914 -0.132 0.000 3.049 19 V HA 0.521 4.641 4.120 0.000 0.000 0.309 19 V C -0.809 175.191 176.094 -0.156 0.000 1.148 19 V CA -0.721 61.501 62.300 -0.130 0.000 0.990 19 V CB 2.680 34.417 31.823 -0.143 0.000 1.039 19 V HN 0.872 nan 8.190 nan 0.000 0.430 20 T N 4.426 118.901 114.554 -0.132 0.000 2.991 20 T HA 0.559 4.909 4.350 0.000 0.000 0.303 20 T C -1.120 173.512 174.700 -0.114 0.000 1.015 20 T CA -0.411 61.604 62.100 -0.141 0.000 1.007 20 T CB 1.125 69.934 68.868 -0.098 0.000 1.034 20 T HN 0.270 nan 8.240 nan 0.000 0.446 21 L N 2.806 123.931 121.223 -0.164 0.000 2.344 21 L HA 0.774 5.114 4.340 0.000 0.000 0.272 21 L C 0.709 177.614 176.870 0.059 0.000 1.035 21 L CA -0.601 54.199 54.840 -0.067 0.000 0.807 21 L CB 1.585 43.568 42.059 -0.127 0.000 1.237 21 L HN 0.783 nan 8.230 nan 0.000 0.442 22 S N 0.872 116.689 115.700 0.196 0.000 2.513 22 S HA 0.578 5.048 4.470 0.000 0.000 0.299 22 S C -0.944 173.867 174.600 0.351 0.000 1.087 22 S CA -0.592 57.771 58.200 0.271 0.000 1.012 22 S CB 1.848 65.138 63.200 0.151 0.000 1.044 22 S HN 0.701 nan 8.310 nan 0.000 0.485 23 C N 4.501 124.010 119.300 0.349 0.000 2.446 23 C HA 0.777 5.237 4.460 0.000 0.000 0.329 23 C C -1.524 173.566 174.990 0.167 0.000 1.166 23 C CA -0.559 58.545 59.018 0.143 0.000 1.341 23 C CB 0.672 28.303 27.740 -0.182 0.000 1.970 23 C HN 0.931 nan 8.230 nan 0.000 0.452 24 K N 4.460 124.918 120.400 0.097 0.000 2.413 24 K HA 0.689 5.010 4.320 0.000 0.000 0.257 24 K C -0.307 176.323 176.600 0.050 0.000 0.946 24 K CA -0.101 56.251 56.287 0.108 0.000 0.823 24 K CB 1.775 34.323 32.500 0.081 0.000 1.109 24 K HN 0.783 nan 8.250 nan 0.000 0.427 25 A N 1.218 124.075 122.820 0.063 0.000 2.293 25 A HA 0.349 4.669 4.320 0.000 0.000 0.302 25 A C 1.028 178.626 177.584 0.024 0.000 1.119 25 A CA -0.351 51.692 52.037 0.011 0.000 0.823 25 A CB 0.472 19.462 19.000 -0.016 0.000 1.097 25 A HN 0.727 nan 8.150 nan 0.000 0.491 26 S N -0.019 115.691 115.700 0.016 0.000 2.603 26 S HA 0.126 4.596 4.470 0.000 0.000 0.229 26 S C 0.368 174.982 174.600 0.023 0.000 0.972 26 S CA 0.937 59.150 58.200 0.022 0.000 0.935 26 S CB -0.386 62.829 63.200 0.025 0.000 0.769 26 S HN 0.750 nan 8.310 nan 0.000 0.536 27 E N 0.066 120.275 120.200 0.015 0.000 2.394 27 E HA 0.289 4.639 4.350 0.000 0.000 0.266 27 E C -1.357 175.215 176.600 -0.048 0.000 1.065 27 E CA -1.008 55.394 56.400 0.002 0.000 0.885 27 E CB 0.412 30.134 29.700 0.037 0.000 1.659 27 E HN 0.130 nan 8.360 nan 0.000 0.462 28 N N 1.041 119.677 118.700 -0.106 0.000 2.529 28 N HA 0.136 4.876 4.740 0.000 0.000 0.278 28 N C 0.077 175.273 175.510 -0.523 0.000 1.146 28 N CA 0.179 53.109 53.050 -0.200 0.000 0.980 28 N CB 1.482 39.871 38.487 -0.164 0.000 1.124 28 N HN 0.383 nan 8.380 nan 0.000 0.458 29 V N -1.104 118.545 119.914 -0.441 0.000 3.337 29 V HA 0.279 4.399 4.120 0.000 0.000 0.307 29 V C 0.519 176.415 176.094 -0.330 0.000 1.505 29 V CA -0.177 61.744 62.300 -0.632 0.000 1.072 29 V CB -0.201 31.493 31.823 -0.215 0.000 0.929 29 V HN 0.675 nan 8.190 nan 0.000 0.455 30 D N 2.711 122.963 120.400 -0.247 0.000 4.508 30 D HA -0.278 4.362 4.640 0.000 0.000 0.178 30 D C 1.292 177.507 176.300 -0.142 0.000 0.644 30 D CA 3.337 57.216 54.000 -0.203 0.000 1.244 30 D CB -1.505 39.128 40.800 -0.278 0.000 0.727 30 D HN 0.838 nan 8.370 nan 0.000 0.495 31 T N -2.972 111.339 114.554 -0.404 0.000 3.262 31 T HA 0.281 4.632 4.350 0.000 0.000 0.300 31 T C 0.615 175.177 174.700 -0.231 0.000 0.959 31 T CA -0.381 61.591 62.100 -0.214 0.000 0.936 31 T CB -0.637 68.102 68.868 -0.216 0.000 1.169 31 T HN 0.354 nan 8.240 nan 0.000 0.532 32 Y N 2.001 122.337 120.300 0.060 0.000 3.007 32 Y HA 0.506 5.056 4.550 0.000 0.000 0.390 32 Y C 0.264 176.122 175.900 -0.070 0.000 1.065 32 Y CA -0.802 57.330 58.100 0.053 0.000 1.845 32 Y CB -0.287 38.236 38.460 0.105 0.000 1.828 32 Y HN 0.110 nan 8.280 nan 0.000 0.458 33 V N 1.018 120.872 119.914 -0.099 0.000 2.864 33 V HA 0.599 4.719 4.120 0.000 0.000 0.314 33 V C -0.446 175.481 176.094 -0.278 0.000 1.073 33 V CA -1.173 60.806 62.300 -0.535 0.000 0.956 33 V CB 1.976 33.173 31.823 -1.043 0.000 1.023 33 V HN 0.270 nan 8.190 nan 0.000 0.435 34 F N -0.037 119.621 119.950 -0.486 0.000 2.693 34 F HA 0.766 5.294 4.527 0.000 0.000 0.309 34 F C -1.808 173.621 175.800 -0.619 0.000 1.129 34 F CA -1.490 56.269 58.000 -0.402 0.000 0.948 34 F CB 1.025 39.816 39.000 -0.349 0.000 1.315 34 F HN 0.378 nan 8.300 nan 0.000 0.447 35 W N 1.480 122.659 121.300 -0.201 0.000 2.666 35 W HA 0.761 5.421 4.660 0.000 0.000 0.334 35 W C -1.553 174.820 176.519 -0.243 0.000 1.051 35 W CA -0.770 56.465 57.345 -0.185 0.000 1.224 35 W CB 1.821 31.274 29.460 -0.012 0.000 1.405 35 W HN 0.364 nan 8.180 nan 0.000 0.513 36 F N 1.385 121.615 119.950 0.466 0.000 2.522 36 F HA 0.376 4.903 4.527 0.000 0.000 0.324 36 F C 0.186 176.118 175.800 0.219 0.000 1.077 36 F CA -1.221 56.967 58.000 0.312 0.000 0.944 36 F CB 1.953 41.124 39.000 0.286 0.000 1.175 36 F HN 0.147 nan 8.300 nan 0.000 0.468 37 Q N 3.493 123.443 119.800 0.250 0.000 2.363 37 Q HA 0.244 4.585 4.340 0.000 0.000 0.265 37 Q C -1.434 174.495 176.000 -0.118 0.000 1.032 37 Q CA -0.631 55.076 55.803 -0.161 0.000 0.746 37 Q CB 1.669 30.293 28.738 -0.189 0.000 1.237 37 Q HN 0.782 nan 8.270 nan 0.000 0.475 38 Q N 4.484 124.185 119.800 -0.165 0.000 2.394 38 Q HA 0.309 4.649 4.340 0.000 0.000 0.259 38 Q C -1.062 174.862 176.000 -0.127 0.000 1.021 38 Q CA -0.384 55.375 55.803 -0.074 0.000 0.805 38 Q CB 1.049 29.817 28.738 0.050 0.000 1.226 38 Q HN 0.469 nan 8.270 nan 0.000 0.476 39 K N 3.383 123.723 120.400 -0.100 0.000 2.120 39 K HA 0.315 4.635 4.320 0.000 0.000 0.245 39 K C -2.243 174.324 176.600 -0.055 0.000 1.024 39 K CA -1.637 54.602 56.287 -0.080 0.000 0.906 39 K CB 0.349 32.817 32.500 -0.053 0.000 1.051 39 K HN 0.500 nan 8.250 nan 0.000 0.491 40 P HA -0.081 nan 4.420 nan 0.000 0.267 40 P C -1.052 176.228 177.300 -0.033 0.000 1.209 40 P CA 0.419 63.496 63.100 -0.039 0.000 0.763 40 P CB 0.375 32.048 31.700 -0.045 0.000 0.816 41 D N 0.975 121.358 120.400 -0.028 0.000 2.716 41 D HA -0.139 4.501 4.640 0.000 0.000 0.239 41 D C -0.333 175.949 176.300 -0.029 0.000 1.125 41 D CA 1.159 55.143 54.000 -0.026 0.000 0.681 41 D CB -1.059 39.726 40.800 -0.024 0.000 1.070 41 D HN 0.617 nan 8.370 nan 0.000 0.432 42 Q N -0.758 119.023 119.800 -0.033 0.000 2.353 42 Q HA 0.395 4.735 4.340 0.000 0.000 0.275 42 Q C -0.150 175.823 176.000 -0.044 0.000 1.029 42 Q CA -0.772 55.010 55.803 -0.034 0.000 0.848 42 Q CB 1.912 30.632 28.738 -0.030 0.000 1.390 42 Q HN 0.177 nan 8.270 nan 0.000 0.401 43 S N 0.919 116.590 115.700 -0.049 0.000 2.579 43 S HA 0.382 4.852 4.470 0.000 0.000 0.275 43 S C -2.339 172.214 174.600 -0.078 0.000 1.345 43 S CA -0.887 57.268 58.200 -0.076 0.000 1.031 43 S CB 0.077 63.234 63.200 -0.071 0.000 0.892 43 S HN 0.256 nan 8.310 nan 0.000 0.529 44 P HA 0.243 nan 4.420 nan 0.000 0.269 44 P C -0.699 176.585 177.300 -0.026 0.000 1.217 44 P CA -0.185 62.846 63.100 -0.116 0.000 0.783 44 P CB 0.315 31.791 31.700 -0.374 0.000 0.898 45 K N 1.012 121.481 120.400 0.115 0.000 2.371 45 K HA 0.438 4.758 4.320 0.000 0.000 0.251 45 K C -1.009 175.825 176.600 0.389 0.000 0.934 45 K CA -1.040 55.359 56.287 0.188 0.000 0.798 45 K CB 1.457 34.028 32.500 0.118 0.000 1.204 45 K HN 0.218 nan 8.250 nan 0.000 0.427 46 L N 4.304 125.754 121.223 0.379 0.000 2.456 46 L HA 0.069 4.409 4.340 0.000 0.000 0.277 46 L C 0.196 177.231 176.870 0.275 0.000 1.124 46 L CA 0.256 55.287 54.840 0.319 0.000 0.880 46 L CB 0.155 42.199 42.059 -0.025 0.000 1.192 46 L HN 0.736 nan 8.230 nan 0.000 0.463 47 L N 5.374 126.719 121.223 0.204 0.000 2.208 47 L HA 0.283 4.623 4.340 0.000 0.000 0.196 47 L C 0.034 176.994 176.870 0.149 0.000 1.130 47 L CA 0.917 55.827 54.840 0.116 0.000 0.791 47 L CB -0.061 42.047 42.059 0.081 0.000 0.969 47 L HN 0.490 nan 8.230 nan 0.000 0.468 48 L N 0.879 122.205 121.223 0.173 0.000 2.295 48 L HA 0.268 4.609 4.340 0.000 0.000 0.281 48 L C -1.208 175.752 176.870 0.149 0.000 1.018 48 L CA -0.610 54.319 54.840 0.148 0.000 0.841 48 L CB 0.537 42.717 42.059 0.203 0.000 1.218 48 L HN 0.274 nan 8.230 nan 0.000 0.424 49 Y N 2.427 122.794 120.300 0.112 0.000 2.365 49 Y HA 0.700 5.250 4.550 0.000 0.000 0.340 49 Y C 0.753 176.717 175.900 0.106 0.000 1.016 49 Y CA -0.953 57.163 58.100 0.026 0.000 1.196 49 Y CB 0.498 38.910 38.460 -0.080 0.000 1.167 49 Y HN 0.855 nan 8.280 nan 0.000 0.509 50 G N 5.134 114.026 108.800 0.153 0.000 2.892 50 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 50 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 50 G C -2.712 172.199 174.900 0.018 0.000 1.244 50 G CA -0.782 44.365 45.100 0.078 0.000 0.947 50 G HN 0.801 nan 8.290 nan 0.000 0.584 51 P HA 0.189 nan 4.420 nan 0.000 0.269 51 P C 0.944 178.286 177.300 0.071 0.000 1.205 51 P CA 1.538 64.763 63.100 0.207 0.000 0.780 51 P CB 0.550 32.453 31.700 0.339 0.000 0.858 52 S N -0.359 115.385 115.700 0.073 0.000 3.521 52 S HA -0.213 4.257 4.470 0.000 0.000 0.362 52 S C -0.128 174.429 174.600 -0.071 0.000 1.044 52 S CA 0.724 58.922 58.200 -0.003 0.000 1.091 52 S CB -2.574 60.626 63.200 0.000 0.000 0.908 52 S HN 0.685 nan 8.310 nan 0.000 0.473 53 N N 1.156 119.761 118.700 -0.159 0.000 2.581 53 N HA 0.245 4.985 4.740 0.000 0.000 0.279 53 N C -0.759 174.573 175.510 -0.297 0.000 1.124 53 N CA -0.572 52.279 53.050 -0.332 0.000 0.833 53 N CB 1.573 39.604 38.487 -0.760 0.000 1.338 53 N HN 0.420 nan 8.380 nan 0.000 0.533 54 R N 1.766 122.239 120.500 -0.045 0.000 2.421 54 R HA 0.069 4.409 4.340 0.000 0.000 0.305 54 R C 0.128 176.597 176.300 0.282 0.000 1.039 54 R CA 0.008 56.164 56.100 0.093 0.000 1.003 54 R CB 0.605 30.966 30.300 0.102 0.000 0.959 54 R HN 0.510 nan 8.270 nan 0.000 0.427 55 Y N 1.976 122.424 120.300 0.247 0.000 2.385 55 Y HA -0.067 4.483 4.550 0.000 0.000 0.346 55 Y C 0.599 176.601 175.900 0.171 0.000 1.270 55 Y CA -0.134 58.182 58.100 0.361 0.000 1.472 55 Y CB 0.839 39.472 38.460 0.288 0.000 1.354 55 Y HN 0.486 nan 8.280 nan 0.000 0.611 56 T N 3.896 118.030 114.554 -0.700 0.000 2.765 56 T HA 0.233 4.583 4.350 0.000 0.000 0.275 56 T C 0.674 175.165 174.700 -0.348 0.000 1.007 56 T CA 1.627 63.398 62.100 -0.549 0.000 1.175 56 T CB -0.579 67.844 68.868 -0.743 0.000 0.993 56 T HN 1.092 nan 8.240 nan 0.000 0.510 57 G N 3.065 111.779 108.800 -0.143 0.000 4.240 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 57 G C 0.163 175.065 174.900 0.004 0.000 1.712 57 G CA -0.420 44.642 45.100 -0.063 0.000 1.374 57 G HN 1.119 nan 8.290 nan 0.000 0.631 58 V N 4.394 124.315 119.914 0.012 0.000 3.141 58 V HA 0.067 4.187 4.120 0.000 0.000 0.280 58 V C -0.863 175.321 176.094 0.150 0.000 1.388 58 V CA 0.807 63.135 62.300 0.046 0.000 1.417 58 V CB -0.636 31.188 31.823 0.001 0.000 0.805 58 V HN 0.706 nan 8.190 nan 0.000 0.434 59 P HA 0.144 nan 4.420 nan 0.000 0.271 59 P C 0.405 177.843 177.300 0.230 0.000 1.218 59 P CA -0.377 62.856 63.100 0.221 0.000 0.780 59 P CB 0.667 32.494 31.700 0.212 0.000 0.901 60 D N 2.774 123.238 120.400 0.108 0.000 2.411 60 D HA -0.159 4.481 4.640 0.000 0.000 0.226 60 D C 1.158 177.462 176.300 0.007 0.000 0.988 60 D CA 0.673 54.711 54.000 0.064 0.000 0.938 60 D CB -0.301 40.516 40.800 0.028 0.000 0.883 60 D HN 0.508 nan 8.370 nan 0.000 0.525 61 R N -0.104 120.366 120.500 -0.049 0.000 2.236 61 R HA 0.064 4.404 4.340 0.000 0.000 0.208 61 R C 0.274 176.361 176.300 -0.355 0.000 1.036 61 R CA 0.276 56.230 56.100 -0.244 0.000 1.001 61 R CB -0.175 29.901 30.300 -0.373 0.000 0.896 61 R HN 0.123 nan 8.270 nan 0.000 0.464 62 F N 1.494 121.413 119.950 -0.052 0.000 2.404 62 F HA 0.306 4.834 4.527 0.000 0.000 0.339 62 F C 0.806 176.554 175.800 -0.087 0.000 1.105 62 F CA -0.234 57.718 58.000 -0.080 0.000 1.087 62 F CB 1.780 40.757 39.000 -0.039 0.000 1.143 62 F HN -0.076 nan 8.300 nan 0.000 0.491 63 T N -0.349 114.235 114.554 0.049 0.000 2.749 63 T HA 0.859 5.209 4.350 0.000 0.000 0.310 63 T C -0.680 173.967 174.700 -0.089 0.000 1.496 63 T CA -0.764 61.326 62.100 -0.016 0.000 1.006 63 T CB 1.559 70.407 68.868 -0.034 0.000 1.457 63 T HN 0.970 nan 8.240 nan 0.000 0.497 64 G N -0.336 108.425 108.800 -0.064 0.000 2.606 64 G HA2 0.847 4.807 3.960 0.000 0.000 0.300 64 G HA3 0.847 4.807 3.960 0.000 0.000 0.300 64 G C -0.966 173.944 174.900 0.017 0.000 1.360 64 G CA -0.140 44.922 45.100 -0.063 0.000 0.783 64 G HN 1.996 nan 8.290 nan 0.000 0.484 65 S N -2.120 113.630 115.700 0.082 0.000 2.627 65 S HA 0.934 5.404 4.470 0.000 0.000 0.268 65 S C -0.206 174.414 174.600 0.033 0.000 1.130 65 S CA 0.538 58.771 58.200 0.054 0.000 0.819 65 S CB 1.303 64.494 63.200 -0.014 0.000 1.100 65 S HN 2.911 nan 8.310 nan 0.000 0.465 66 G N 0.084 108.812 108.800 -0.120 0.000 2.353 66 G HA2 0.562 4.522 3.960 0.000 0.000 0.424 66 G HA3 0.562 4.522 3.960 0.000 0.000 0.424 66 G C -0.550 174.002 174.900 -0.580 0.000 1.320 66 G CA 0.397 45.217 45.100 -0.467 0.000 0.995 66 G HN 2.697 nan 8.290 nan 0.000 0.580 67 S N -2.860 112.261 115.700 -0.965 0.000 2.688 67 S HA 0.802 5.272 4.470 0.000 0.000 0.266 67 S C 0.621 174.914 174.600 -0.512 0.000 1.061 67 S CA 0.650 58.522 58.200 -0.548 0.000 0.844 67 S CB 1.000 64.056 63.200 -0.239 0.000 1.103 67 S HN 2.686 nan 8.310 nan 0.000 0.471 68 T N 0.517 114.947 114.554 -0.208 0.000 13.777 68 T HA -0.290 4.060 4.350 0.000 0.000 0.419 68 T C 1.179 175.843 174.700 -0.060 0.000 1.441 68 T CA 2.920 64.934 62.100 -0.144 0.000 2.345 68 T CB -2.111 66.660 68.868 -0.161 0.000 2.780 68 T HN 1.764 nan 8.240 nan 0.000 0.449 69 T N 0.480 114.968 114.554 -0.111 0.000 3.029 69 T HA 0.263 4.614 4.350 0.000 0.000 0.256 69 T C -1.423 173.347 174.700 0.116 0.000 0.914 69 T CA 0.557 62.695 62.100 0.064 0.000 0.880 69 T CB 0.361 69.234 68.868 0.009 0.000 1.246 69 T HN 0.385 nan 8.240 nan 0.000 0.523 70 D N 0.940 121.231 120.400 -0.181 0.000 2.391 70 D HA 0.580 5.220 4.640 0.000 0.000 0.245 70 D C -0.997 175.114 176.300 -0.315 0.000 1.069 70 D CA -0.121 53.838 54.000 -0.068 0.000 0.831 70 D CB 1.228 41.991 40.800 -0.062 0.000 1.204 70 D HN 0.336 nan 8.370 nan 0.000 0.503 71 F N -0.082 119.904 119.950 0.061 0.000 2.620 71 F HA 0.637 5.165 4.527 0.000 0.000 0.320 71 F C 0.453 176.421 175.800 0.279 0.000 1.069 71 F CA -0.979 57.113 58.000 0.152 0.000 0.953 71 F CB 2.488 41.585 39.000 0.163 0.000 1.322 71 F HN 0.107 nan 8.300 nan 0.000 0.479 72 T N 0.194 115.025 114.554 0.462 0.000 3.041 72 T HA 0.604 4.954 4.350 0.000 0.000 0.321 72 T C -1.904 172.700 174.700 -0.159 0.000 1.184 72 T CA -0.726 61.493 62.100 0.200 0.000 1.050 72 T CB 1.649 70.545 68.868 0.046 0.000 1.159 72 T HN 0.602 nan 8.240 nan 0.000 0.469 73 L N 3.083 123.904 121.223 -0.670 0.000 2.309 73 L HA 0.886 5.226 4.340 0.000 0.000 0.282 73 L C -0.065 176.526 176.870 -0.466 0.000 1.036 73 L CA 0.177 54.483 54.840 -0.890 0.000 0.806 73 L CB 1.687 42.806 42.059 -1.566 0.000 1.220 73 L HN 1.159 nan 8.230 nan 0.000 0.429 74 T N 3.356 117.722 114.554 -0.315 0.000 2.916 74 T HA 0.683 5.033 4.350 0.000 0.000 0.298 74 T C -0.564 173.991 174.700 -0.242 0.000 1.031 74 T CA -0.574 61.381 62.100 -0.241 0.000 0.993 74 T CB 0.829 69.595 68.868 -0.170 0.000 1.045 74 T HN 0.500 nan 8.240 nan 0.000 0.454 75 I N 3.609 124.006 120.570 -0.288 0.000 2.362 75 I HA 0.266 4.437 4.170 0.000 0.000 0.289 75 I C 1.713 177.667 176.117 -0.270 0.000 0.994 75 I CA -1.023 60.044 61.300 -0.388 0.000 1.158 75 I CB 1.999 39.697 38.000 -0.503 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 4.270 119.824 115.700 -0.244 0.000 2.351 76 S HA -0.135 4.335 4.470 0.000 0.000 0.220 76 S C 0.884 175.391 174.600 -0.154 0.000 1.035 76 S CA 1.151 59.251 58.200 -0.167 0.000 1.031 76 S CB -0.325 62.790 63.200 -0.142 0.000 0.928 76 S HN 0.758 nan 8.310 nan 0.000 0.433 77 S N 1.208 116.803 115.700 -0.176 0.000 2.524 77 S HA 0.599 5.069 4.470 0.000 0.000 0.227 77 S C -0.492 174.011 174.600 -0.161 0.000 1.304 77 S CA -0.974 57.142 58.200 -0.140 0.000 1.185 77 S CB 0.870 64.009 63.200 -0.102 0.000 1.104 77 S HN 0.304 nan 8.310 nan 0.000 0.475 78 V N 3.642 123.460 119.914 -0.160 0.000 2.872 78 V HA -0.002 4.119 4.120 0.000 0.000 0.302 78 V C 0.412 176.451 176.094 -0.093 0.000 1.166 78 V CA 0.521 62.735 62.300 -0.143 0.000 1.298 78 V CB -0.150 31.612 31.823 -0.100 0.000 0.894 78 V HN 0.814 nan 8.190 nan 0.000 0.509 79 Q N 2.293 122.053 119.800 -0.066 0.000 2.486 79 Q HA 0.640 4.980 4.340 0.000 0.000 0.274 79 Q C 1.040 177.034 176.000 -0.011 0.000 1.076 79 Q CA -0.144 55.639 55.803 -0.033 0.000 0.872 79 Q CB 1.568 30.296 28.738 -0.016 0.000 1.383 79 Q HN 0.697 nan 8.270 nan 0.000 0.478 80 A N 0.216 123.028 122.820 -0.013 0.000 2.119 80 A HA -0.112 4.208 4.320 0.000 0.000 0.217 80 A C 1.380 178.964 177.584 -0.000 0.000 1.153 80 A CA 1.237 53.263 52.037 -0.019 0.000 0.692 80 A CB -0.041 18.939 19.000 -0.034 0.000 0.799 80 A HN 0.594 nan 8.150 nan 0.000 0.458 81 E N 0.889 121.104 120.200 0.025 0.000 2.051 81 E HA -0.079 4.272 4.350 0.000 0.000 0.189 81 E C 0.900 177.558 176.600 0.097 0.000 0.979 81 E CA 1.058 57.487 56.400 0.049 0.000 0.803 81 E CB -0.417 29.322 29.700 0.065 0.000 0.761 81 E HN 0.464 nan 8.360 nan 0.000 0.451 82 D N 0.691 121.181 120.400 0.150 0.000 2.417 82 D HA -0.106 4.534 4.640 0.000 0.000 0.225 82 D C 0.186 176.655 176.300 0.280 0.000 0.983 82 D CA 0.261 54.431 54.000 0.284 0.000 0.949 82 D CB -0.380 40.557 40.800 0.227 0.000 0.879 82 D HN 0.073 nan 8.370 nan 0.000 0.520 83 L N 0.431 121.737 121.223 0.140 0.000 2.500 83 L HA 0.374 4.714 4.340 0.000 0.000 0.272 83 L C -0.022 176.893 176.870 0.074 0.000 1.149 83 L CA -0.260 54.641 54.840 0.102 0.000 0.897 83 L CB -0.311 41.757 42.059 0.014 0.000 1.178 83 L HN 0.035 nan 8.230 nan 0.000 0.473 84 A N 3.996 126.872 122.820 0.093 0.000 2.438 84 A HA 0.503 4.823 4.320 0.000 0.000 0.301 84 A C -1.728 175.771 177.584 -0.142 0.000 1.101 84 A CA -0.615 51.348 52.037 -0.124 0.000 0.621 84 A CB 0.387 19.148 19.000 -0.398 0.000 1.350 84 A HN 0.543 nan 8.150 nan 0.000 0.496 85 D N -0.052 120.180 120.400 -0.280 0.000 2.349 85 D HA 0.590 5.230 4.640 0.000 0.000 0.232 85 D C -1.596 174.422 176.300 -0.470 0.000 1.071 85 D CA 0.211 54.068 54.000 -0.237 0.000 0.832 85 D CB 0.400 41.089 40.800 -0.185 0.000 1.086 85 D HN 0.291 nan 8.370 nan 0.000 0.504 86 Y N 2.980 123.186 120.300 -0.157 0.000 2.320 86 Y HA 0.331 4.881 4.550 0.000 0.000 0.334 86 Y C 0.741 176.608 175.900 -0.055 0.000 1.055 86 Y CA -0.410 57.681 58.100 -0.013 0.000 1.143 86 Y CB 1.098 39.629 38.460 0.119 0.000 1.193 86 Y HN 0.353 nan 8.280 nan 0.000 0.477 87 H N 1.166 120.516 119.070 0.467 0.000 2.670 87 H HA 0.512 5.069 4.556 0.000 0.000 0.361 87 H C -0.990 174.460 175.328 0.203 0.000 1.169 87 H CA -0.884 55.383 56.048 0.365 0.000 1.198 87 H CB 2.103 32.086 29.762 0.367 0.000 1.700 87 H HN 0.598 nan 8.280 nan 0.000 0.542 88 C N 0.983 120.361 119.300 0.130 0.000 2.455 88 C HA 0.752 5.212 4.460 0.000 0.000 0.320 88 C C 0.392 175.204 174.990 -0.297 0.000 1.226 88 C CA -0.239 58.518 59.018 -0.436 0.000 1.569 88 C CB 0.931 28.277 27.740 -0.655 0.000 2.200 88 C HN 0.931 nan 8.230 nan 0.000 0.491 89 G N 2.895 111.148 108.800 -0.912 0.000 2.706 89 G HA2 0.657 4.617 3.960 0.000 0.000 0.297 89 G HA3 0.657 4.617 3.960 0.000 0.000 0.297 89 G C -1.694 172.206 174.900 -1.667 0.000 1.403 89 G CA -0.361 44.056 45.100 -1.137 0.000 0.954 89 G HN 0.736 nan 8.290 nan 0.000 0.500 90 Q N -1.034 118.261 119.800 -0.841 0.000 2.394 90 Q HA 0.720 5.060 4.340 0.000 0.000 0.273 90 Q C -0.348 175.590 176.000 -0.104 0.000 1.089 90 Q CA -0.874 54.674 55.803 -0.424 0.000 0.812 90 Q CB 2.145 30.719 28.738 -0.273 0.000 1.353 90 Q HN 0.645 nan 8.270 nan 0.000 0.438 91 S N 0.211 115.938 115.700 0.045 0.000 2.901 91 S HA 0.154 4.625 4.470 0.000 0.000 0.248 91 S C -0.245 174.344 174.600 -0.019 0.000 1.021 91 S CA -0.480 57.644 58.200 -0.126 0.000 1.090 91 S CB -0.411 62.462 63.200 -0.544 0.000 1.039 91 S HN 0.652 nan 8.310 nan 0.000 0.514 92 Y N 3.308 123.601 120.300 -0.012 0.000 2.138 92 Y HA 0.258 4.808 4.550 0.000 0.000 0.286 92 Y C 0.899 176.753 175.900 -0.077 0.000 1.115 92 Y CA 1.330 59.426 58.100 -0.005 0.000 1.105 92 Y CB -0.527 38.027 38.460 0.157 0.000 1.004 92 Y HN 0.520 nan 8.280 nan 0.000 0.494 93 S N -0.972 114.681 115.700 -0.078 0.000 2.681 93 S HA 0.425 4.895 4.470 0.000 0.000 0.299 93 S C -1.392 173.189 174.600 -0.031 0.000 1.113 93 S CA -0.690 57.400 58.200 -0.184 0.000 1.013 93 S CB 1.235 64.402 63.200 -0.056 0.000 1.076 93 S HN 0.176 nan 8.310 nan 0.000 0.534 94 Y N 1.587 121.826 120.300 -0.101 0.000 2.334 94 Y HA 0.538 5.088 4.550 0.000 0.000 0.328 94 Y C -2.030 173.805 175.900 -0.109 0.000 1.130 94 Y CA -1.929 56.057 58.100 -0.190 0.000 1.163 94 Y CB 0.780 39.086 38.460 -0.258 0.000 1.207 94 Y HN 0.571 nan 8.280 nan 0.000 0.471 95 P HA 0.146 nan 4.420 nan 0.000 0.282 95 P C -1.403 175.966 177.300 0.115 0.000 1.249 95 P CA -0.497 62.627 63.100 0.041 0.000 0.806 95 P CB 0.485 32.191 31.700 0.010 0.000 0.984 96 Y N 0.660 121.001 120.300 0.068 0.000 2.511 96 Y HA 0.337 4.887 4.550 0.000 0.000 0.332 96 Y C 1.633 177.412 175.900 -0.201 0.000 1.177 96 Y CA -0.091 57.964 58.100 -0.076 0.000 1.422 96 Y CB -0.349 38.071 38.460 -0.067 0.000 1.271 96 Y HN 0.391 nan 8.280 nan 0.000 0.550 97 T N -0.147 114.306 114.554 -0.169 0.000 2.887 97 T HA 0.850 5.200 4.350 0.000 0.000 0.292 97 T C -1.039 173.353 174.700 -0.514 0.000 1.087 97 T CA -0.907 61.061 62.100 -0.221 0.000 1.009 97 T CB 1.561 70.401 68.868 -0.046 0.000 1.203 97 T HN 0.214 nan 8.240 nan 0.000 0.518 98 F N -0.611 119.341 119.950 0.003 0.000 2.611 98 F HA 0.719 5.247 4.527 0.000 0.000 0.324 98 F C 1.056 176.833 175.800 -0.039 0.000 1.061 98 F CA -0.936 57.043 58.000 -0.035 0.000 0.954 98 F CB 1.690 40.690 39.000 -0.000 0.000 1.301 98 F HN 1.009 nan 8.300 nan 0.000 0.482 99 G N -0.207 108.691 108.800 0.164 0.000 2.539 99 G HA2 0.390 4.350 3.960 0.000 0.000 0.258 99 G HA3 0.390 4.350 3.960 0.000 0.000 0.258 99 G C 0.915 175.932 174.900 0.195 0.000 1.202 99 G CA -0.215 44.947 45.100 0.104 0.000 0.851 99 G HN 0.971 nan 8.290 nan 0.000 0.556 100 G N -0.777 108.114 108.800 0.150 0.000 2.559 100 G HA2 0.438 4.399 3.960 0.000 0.000 0.216 100 G HA3 0.438 4.399 3.960 0.000 0.000 0.216 100 G C 1.035 176.065 174.900 0.216 0.000 1.126 100 G CA 0.974 46.168 45.100 0.157 0.000 0.778 100 G HN 2.002 nan 8.290 nan 0.000 0.543 101 G N -2.246 106.698 108.800 0.240 0.000 2.675 101 G HA2 0.277 4.238 3.960 0.000 0.000 0.686 101 G HA3 0.277 4.238 3.960 0.000 0.000 0.686 101 G C -0.451 174.503 174.900 0.090 0.000 1.215 101 G CA -0.055 45.127 45.100 0.137 0.000 0.777 101 G HN 0.949 nan 8.290 nan 0.000 0.638 102 T N 1.138 115.737 114.554 0.073 0.000 3.050 102 T HA 0.509 4.859 4.350 0.000 0.000 0.310 102 T C -0.065 174.706 174.700 0.118 0.000 0.978 102 T CA -0.451 61.713 62.100 0.108 0.000 1.013 102 T CB 0.685 69.640 68.868 0.144 0.000 1.000 102 T HN 0.721 nan 8.240 nan 0.000 0.447 103 K N 4.558 125.009 120.400 0.086 0.000 2.383 103 K HA 0.260 4.580 4.320 0.000 0.000 0.286 103 K C -0.479 176.196 176.600 0.124 0.000 1.051 103 K CA -0.576 55.767 56.287 0.093 0.000 0.974 103 K CB 0.430 32.965 32.500 0.059 0.000 0.968 103 K HN 0.501 nan 8.250 nan 0.000 0.475 104 L N 5.167 126.502 121.223 0.188 0.000 2.265 104 L HA 0.212 4.552 4.340 0.000 0.000 0.288 104 L C -0.819 176.119 176.870 0.114 0.000 1.058 104 L CA 0.369 55.305 54.840 0.160 0.000 0.809 104 L CB 0.882 43.093 42.059 0.253 0.000 1.179 104 L HN 0.578 nan 8.230 nan 0.000 0.429 105 E N 6.056 126.306 120.200 0.083 0.000 2.199 105 E HA 0.402 4.752 4.350 0.000 0.000 0.265 105 E C -0.889 175.751 176.600 0.066 0.000 0.882 105 E CA -0.610 55.837 56.400 0.079 0.000 0.759 105 E CB 2.098 31.863 29.700 0.108 0.000 1.148 105 E HN 0.523 nan 8.360 nan 0.000 0.412 106 I N 2.678 123.270 120.570 0.037 0.000 2.474 106 I HA 0.143 4.313 4.170 0.000 0.000 0.287 106 I C 0.425 176.549 176.117 0.012 0.000 1.048 106 I CA -0.202 61.102 61.300 0.007 0.000 1.383 106 I CB 0.599 38.574 38.000 -0.041 0.000 1.412 106 I HN 0.278 nan 8.210 nan 0.000 0.531 107 K N 6.740 127.164 120.400 0.041 0.000 2.159 107 K HA 0.637 4.957 4.320 0.000 0.000 0.266 107 K C -0.721 175.901 176.600 0.036 0.000 0.975 107 K CA -0.605 55.761 56.287 0.132 0.000 0.865 107 K CB 1.443 34.046 32.500 0.173 0.000 1.087 107 K HN 0.754 nan 8.250 nan 0.000 0.446 108 R N 1.283 121.814 120.500 0.051 0.000 2.870 108 R HA 0.598 4.939 4.340 0.000 0.000 0.262 108 R C -1.391 175.097 176.300 0.313 0.000 1.112 108 R CA -0.907 55.214 56.100 0.036 0.000 0.976 108 R CB 0.292 30.466 30.300 -0.209 0.000 1.261 108 R HN 0.449 nan 8.270 nan 0.000 0.453 109 A N 0.975 123.913 122.820 0.197 0.000 2.440 109 A HA 0.278 4.598 4.320 0.000 0.000 0.251 109 A C -0.667 177.123 177.584 0.343 0.000 1.089 109 A CA -0.237 51.931 52.037 0.218 0.000 0.779 109 A CB -0.286 18.790 19.000 0.127 0.000 1.022 109 A HN 0.624 nan 8.150 nan 0.000 0.492 110 D N 0.320 120.886 120.400 0.277 0.000 2.390 110 D HA 0.463 5.103 4.640 0.000 0.000 0.236 110 D C 0.253 176.714 176.300 0.268 0.000 1.189 110 D CA 1.597 55.761 54.000 0.275 0.000 0.887 110 D CB 0.791 41.661 40.800 0.117 0.000 1.198 110 D HN 0.838 nan 8.370 nan 0.000 0.444 111 A N 0.093 123.106 122.820 0.322 0.000 2.574 111 A HA 0.710 5.030 4.320 0.000 0.000 0.297 111 A C -1.110 176.641 177.584 0.277 0.000 1.062 111 A CA -0.550 51.640 52.037 0.256 0.000 0.686 111 A CB 1.483 20.622 19.000 0.232 0.000 1.285 111 A HN 0.540 nan 8.150 nan 0.000 0.403 112 A N 2.781 125.714 122.820 0.188 0.000 2.304 112 A HA 0.861 5.181 4.320 0.000 0.000 0.301 112 A C -2.145 175.471 177.584 0.053 0.000 1.132 112 A CA -1.687 50.420 52.037 0.117 0.000 0.819 112 A CB -0.076 18.987 19.000 0.104 0.000 1.094 112 A HN 0.652 nan 8.150 nan 0.000 0.492 113 P HA 0.112 nan 4.420 nan 0.000 0.272 113 P C -0.402 176.914 177.300 0.026 0.000 1.243 113 P CA 0.267 63.347 63.100 -0.033 0.000 0.803 113 P CB 0.317 31.829 31.700 -0.313 0.000 0.974 114 T N 0.109 114.705 114.554 0.070 0.000 3.068 114 T HA 0.304 4.655 4.350 0.000 0.000 0.364 114 T C -0.065 174.686 174.700 0.085 0.000 1.161 114 T CA -0.455 61.688 62.100 0.072 0.000 1.155 114 T CB 0.177 69.102 68.868 0.095 0.000 1.060 114 T HN 0.074 nan 8.240 nan 0.000 0.513 115 V N 2.543 122.479 119.914 0.036 0.000 2.775 115 V HA 0.646 4.766 4.120 0.000 0.000 0.299 115 V C 0.385 176.513 176.094 0.056 0.000 1.062 115 V CA -0.417 61.901 62.300 0.030 0.000 1.063 115 V CB 1.363 33.157 31.823 -0.047 0.000 0.994 115 V HN 0.896 nan 8.190 nan 0.000 0.483 116 S N 3.661 119.409 115.700 0.081 0.000 2.626 116 S HA 0.532 5.002 4.470 0.000 0.000 0.275 116 S C -0.763 173.830 174.600 -0.012 0.000 1.175 116 S CA -0.388 57.840 58.200 0.047 0.000 0.982 116 S CB 1.522 64.899 63.200 0.294 0.000 1.093 116 S HN 0.715 nan 8.310 nan 0.000 0.472 117 I N 2.812 123.273 120.570 -0.182 0.000 2.525 117 I HA 0.739 4.909 4.170 0.000 0.000 0.301 117 I C -1.815 174.084 176.117 -0.364 0.000 0.992 117 I CA -0.957 60.300 61.300 -0.072 0.000 1.162 117 I CB 0.849 38.894 38.000 0.075 0.000 1.332 117 I HN 0.560 nan 8.210 nan 0.000 0.458 118 F N 7.222 127.101 119.950 -0.118 0.000 2.539 118 F HA 0.516 5.043 4.527 0.000 0.000 0.318 118 F C -2.302 173.310 175.800 -0.314 0.000 1.135 118 F CA -2.134 55.725 58.000 -0.235 0.000 0.915 118 F CB 1.739 40.602 39.000 -0.227 0.000 1.176 118 F HN 0.248 nan 8.300 nan 0.000 0.440 119 P HA 0.253 nan 4.420 nan 0.000 0.284 119 P C -2.715 174.417 177.300 -0.280 0.000 1.253 119 P CA -1.739 61.005 63.100 -0.593 0.000 0.800 119 P CB 0.701 31.751 31.700 -1.084 0.000 0.961 120 P HA -0.089 nan 4.420 nan 0.000 0.263 120 P C 0.465 177.668 177.300 -0.162 0.000 1.162 120 P CA 0.816 63.739 63.100 -0.295 0.000 0.758 120 P CB 0.013 31.404 31.700 -0.516 0.000 0.773 121 S N 1.455 117.088 115.700 -0.110 0.000 2.580 121 S HA 0.132 4.602 4.470 0.000 0.000 0.274 121 S C 1.465 176.039 174.600 -0.044 0.000 1.329 121 S CA 0.090 58.254 58.200 -0.059 0.000 1.036 121 S CB 0.598 63.772 63.200 -0.043 0.000 0.919 121 S HN 0.461 nan 8.310 nan 0.000 0.515 122 S N 2.531 118.221 115.700 -0.017 0.000 2.378 122 S HA -0.298 4.172 4.470 0.000 0.000 0.229 122 S C 1.461 176.057 174.600 -0.007 0.000 1.052 122 S CA 1.789 59.989 58.200 0.001 0.000 1.084 122 S CB -1.125 62.080 63.200 0.009 0.000 0.950 122 S HN 0.852 nan 8.310 nan 0.000 0.440 123 E N 1.462 121.655 120.200 -0.013 0.000 2.035 123 E HA -0.252 4.098 4.350 0.000 0.000 0.204 123 E C 2.308 178.895 176.600 -0.023 0.000 1.025 123 E CA 1.706 58.098 56.400 -0.015 0.000 0.835 123 E CB -0.497 29.193 29.700 -0.017 0.000 0.764 123 E HN 0.734 nan 8.360 nan 0.000 0.457 124 Q N 0.234 120.010 119.800 -0.039 0.000 2.173 124 Q HA -0.241 4.099 4.340 0.000 0.000 0.208 124 Q C 2.098 178.072 176.000 -0.044 0.000 0.989 124 Q CA 1.480 57.252 55.803 -0.052 0.000 0.872 124 Q CB -0.180 28.508 28.738 -0.083 0.000 0.909 124 Q HN 0.329 nan 8.270 nan 0.000 0.420 125 L N 0.154 121.357 121.223 -0.033 0.000 2.093 125 L HA -0.130 4.210 4.340 0.000 0.000 0.208 125 L C 2.653 179.528 176.870 0.008 0.000 1.085 125 L CA 1.546 56.383 54.840 -0.006 0.000 0.755 125 L CB -0.818 41.255 42.059 0.024 0.000 0.904 125 L HN 0.369 nan 8.230 nan 0.000 0.435 126 T N -3.421 111.136 114.554 0.005 0.000 3.139 126 T HA -0.092 4.258 4.350 0.000 0.000 0.267 126 T C 1.380 176.082 174.700 0.003 0.000 1.164 126 T CA 1.094 63.198 62.100 0.007 0.000 1.075 126 T CB -0.345 68.526 68.868 0.004 0.000 0.904 126 T HN 0.431 nan 8.240 nan 0.000 0.540 127 S N -1.151 114.547 115.700 -0.003 0.000 2.701 127 S HA 0.559 5.029 4.470 0.000 0.000 0.242 127 S C 1.611 176.208 174.600 -0.004 0.000 1.025 127 S CA 0.045 58.242 58.200 -0.005 0.000 1.016 127 S CB 0.055 63.247 63.200 -0.013 0.000 0.977 127 S HN 1.116 nan 8.310 nan 0.000 0.546 128 G N 0.452 109.254 108.800 0.003 0.000 2.159 128 G HA2 -0.101 3.859 3.960 0.000 0.000 0.256 128 G HA3 -0.101 3.859 3.960 0.000 0.000 0.256 128 G C 0.382 175.281 174.900 -0.003 0.000 0.977 128 G CA -0.208 44.898 45.100 0.009 0.000 0.652 128 G HN 1.124 nan 8.290 nan 0.000 0.531 129 G N -0.838 107.948 108.800 -0.023 0.000 2.437 129 G HA2 0.826 4.786 3.960 0.000 0.000 0.319 129 G HA3 0.826 4.786 3.960 0.000 0.000 0.319 129 G C -0.193 174.654 174.900 -0.089 0.000 1.158 129 G CA -0.009 45.061 45.100 -0.050 0.000 0.899 129 G HN 1.679 nan 8.290 nan 0.000 0.502 130 A N 0.763 123.500 122.820 -0.138 0.000 2.599 130 A HA 0.671 4.991 4.320 0.000 0.000 0.281 130 A C -0.385 177.008 177.584 -0.318 0.000 1.137 130 A CA -0.432 51.441 52.037 -0.273 0.000 0.767 130 A CB 1.036 19.876 19.000 -0.267 0.000 1.266 130 A HN 0.684 nan 8.150 nan 0.000 0.420 131 S N 0.891 116.402 115.700 -0.316 0.000 2.519 131 S HA 0.613 5.083 4.470 0.000 0.000 0.309 131 S C -0.366 174.054 174.600 -0.299 0.000 1.100 131 S CA -0.479 57.549 58.200 -0.287 0.000 1.059 131 S CB 1.586 64.668 63.200 -0.195 0.000 1.008 131 S HN 0.661 nan 8.310 nan 0.000 0.478 132 V N 4.364 124.085 119.914 -0.322 0.000 2.384 132 V HA 0.576 4.696 4.120 0.000 0.000 0.287 132 V C 0.227 176.272 176.094 -0.082 0.000 1.020 132 V CA -0.705 61.486 62.300 -0.180 0.000 0.850 132 V CB 1.176 32.903 31.823 -0.159 0.000 0.987 132 V HN 0.728 nan 8.190 nan 0.000 0.436 133 V N 2.143 122.086 119.914 0.048 0.000 3.096 133 V HA 0.884 5.004 4.120 0.000 0.000 0.319 133 V C -0.421 175.759 176.094 0.142 0.000 1.103 133 V CA -0.733 61.587 62.300 0.033 0.000 1.016 133 V CB 1.835 33.513 31.823 -0.242 0.000 1.090 133 V HN 1.007 nan 8.190 nan 0.000 0.449 134 C N 3.193 122.489 119.300 -0.007 0.000 2.871 134 C HA 0.751 5.211 4.460 0.000 0.000 0.378 134 C C -1.451 173.476 174.990 -0.105 0.000 1.052 134 C CA -0.500 58.474 59.018 -0.073 0.000 1.250 134 C CB 0.434 28.131 27.740 -0.072 0.000 1.689 134 C HN 0.789 nan 8.230 nan 0.000 0.506 135 F N 5.947 125.987 119.950 0.151 0.000 2.436 135 F HA 0.705 5.232 4.527 0.000 0.000 0.340 135 F C -0.124 175.707 175.800 0.052 0.000 1.113 135 F CA -1.160 56.894 58.000 0.091 0.000 1.022 135 F CB 1.254 40.320 39.000 0.110 0.000 1.128 135 F HN 0.252 nan 8.300 nan 0.000 0.466 136 L N 4.766 126.121 121.223 0.221 0.000 2.313 136 L HA 0.436 4.776 4.340 0.000 0.000 0.273 136 L C -0.626 176.414 176.870 0.284 0.000 1.028 136 L CA -0.449 54.444 54.840 0.088 0.000 0.871 136 L CB 0.253 42.215 42.059 -0.162 0.000 1.242 136 L HN 0.400 nan 8.230 nan 0.000 0.434 137 N N 3.143 122.002 118.700 0.266 0.000 2.405 137 N HA 0.418 5.158 4.740 0.000 0.000 0.299 137 N C -0.302 175.383 175.510 0.292 0.000 1.075 137 N CA -0.636 52.581 53.050 0.278 0.000 0.884 137 N CB 1.390 39.964 38.487 0.145 0.000 1.194 137 N HN 0.410 nan 8.380 nan 0.000 0.491 138 N N 0.625 119.463 118.700 0.230 0.000 2.726 138 N HA -0.173 4.567 4.740 0.000 0.000 0.253 138 N C -0.768 174.899 175.510 0.261 0.000 1.059 138 N CA 0.572 53.715 53.050 0.154 0.000 0.701 138 N CB -1.388 37.163 38.487 0.108 0.000 0.899 138 N HN 0.428 nan 8.380 nan 0.000 0.548 139 F N -0.901 119.118 119.950 0.115 0.000 2.635 139 F HA 0.856 5.384 4.527 0.000 0.000 0.362 139 F C -0.007 175.973 175.800 0.301 0.000 1.182 139 F CA -1.283 56.762 58.000 0.076 0.000 1.119 139 F CB 0.473 39.333 39.000 -0.233 0.000 1.713 139 F HN 0.063 nan 8.300 nan 0.000 0.512 140 Y N -0.409 120.134 120.300 0.406 0.000 2.258 140 Y HA 0.276 4.826 4.550 0.000 0.000 0.325 140 Y C -3.223 172.919 175.900 0.402 0.000 1.416 140 Y CA -2.489 55.776 58.100 0.276 0.000 1.474 140 Y CB 0.142 38.714 38.460 0.186 0.000 1.265 140 Y HN 0.337 nan 8.280 nan 0.000 0.441 141 P HA 0.053 nan 4.420 nan 0.000 0.272 141 P C 0.574 177.904 177.300 0.050 0.000 1.248 141 P CA -0.061 62.833 63.100 -0.343 0.000 0.799 141 P CB 0.762 32.263 31.700 -0.332 0.000 0.997 142 K N 0.626 120.843 120.400 -0.306 0.000 2.211 142 K HA -0.099 4.221 4.320 0.000 0.000 0.203 142 K C -0.384 176.341 176.600 0.207 0.000 1.050 142 K CA 1.254 57.283 56.287 -0.430 0.000 0.945 142 K CB -0.754 31.302 32.500 -0.740 0.000 0.732 142 K HN 0.410 nan 8.250 nan 0.000 0.451 143 D N 0.825 121.311 120.400 0.142 0.000 2.401 143 D HA 0.189 4.829 4.640 0.000 0.000 0.254 143 D C -0.469 176.043 176.300 0.353 0.000 1.192 143 D CA 0.450 54.572 54.000 0.204 0.000 0.885 143 D CB 0.572 41.401 40.800 0.048 0.000 1.147 143 D HN 0.184 nan 8.370 nan 0.000 0.478 144 I N 2.144 122.938 120.570 0.375 0.000 2.908 144 I HA 0.304 4.474 4.170 0.000 0.000 0.300 144 I C -1.678 174.544 176.117 0.176 0.000 1.385 144 I CA -0.776 60.667 61.300 0.238 0.000 1.004 144 I CB 1.757 39.702 38.000 -0.092 0.000 1.309 144 I HN 0.189 nan 8.210 nan 0.000 0.449 145 N N 4.343 123.084 118.700 0.067 0.000 2.272 145 N HA 0.621 5.361 4.740 0.000 0.000 0.305 145 N C -1.546 173.946 175.510 -0.030 0.000 1.103 145 N CA -0.392 52.688 53.050 0.051 0.000 0.791 145 N CB 2.882 41.401 38.487 0.053 0.000 1.356 145 N HN 0.211 nan 8.380 nan 0.000 0.486 146 V N 1.255 121.155 119.914 -0.024 0.000 2.588 146 V HA 0.436 4.556 4.120 0.000 0.000 0.304 146 V C -0.187 175.883 176.094 -0.040 0.000 1.042 146 V CA -0.697 61.548 62.300 -0.090 0.000 0.877 146 V CB 2.225 33.988 31.823 -0.101 0.000 0.996 146 V HN 0.574 nan 8.190 nan 0.000 0.425 147 K N 3.385 123.713 120.400 -0.120 0.000 2.371 147 K HA 0.556 4.876 4.320 0.000 0.000 0.251 147 K C -2.036 174.497 176.600 -0.111 0.000 0.934 147 K CA -0.597 55.674 56.287 -0.027 0.000 0.798 147 K CB 1.918 34.407 32.500 -0.018 0.000 1.204 147 K HN 0.574 nan 8.250 nan 0.000 0.427 148 W N 2.494 123.796 121.300 0.004 0.000 2.666 148 W HA 0.453 5.113 4.660 0.000 0.000 0.334 148 W C -0.707 175.816 176.519 0.006 0.000 1.051 148 W CA -0.553 56.800 57.345 0.014 0.000 1.224 148 W CB 1.913 31.389 29.460 0.027 0.000 1.405 148 W HN 0.368 nan 8.180 nan 0.000 0.513 149 K N 3.905 124.447 120.400 0.237 0.000 2.579 149 K HA 0.374 4.694 4.320 0.000 0.000 0.250 149 K C -0.692 175.952 176.600 0.074 0.000 0.952 149 K CA -0.592 55.762 56.287 0.111 0.000 0.857 149 K CB 1.227 33.746 32.500 0.031 0.000 1.123 149 K HN 0.436 nan 8.250 nan 0.000 0.433 150 I N 0.131 120.714 120.570 0.022 0.000 2.269 150 I HA 0.309 4.479 4.170 0.000 0.000 0.293 150 I C -0.797 175.243 176.117 -0.129 0.000 1.106 150 I CA -0.371 60.844 61.300 -0.142 0.000 1.248 150 I CB 0.241 38.125 38.000 -0.193 0.000 1.444 150 I HN 0.584 nan 8.210 nan 0.000 0.497 151 D N 5.239 125.537 120.400 -0.169 0.000 2.778 151 D HA -0.151 4.490 4.640 0.000 0.000 0.246 151 D C 1.252 177.521 176.300 -0.052 0.000 1.107 151 D CA 1.367 55.305 54.000 -0.104 0.000 0.732 151 D CB -1.033 39.742 40.800 -0.041 0.000 1.055 151 D HN 1.195 nan 8.370 nan 0.000 0.429 152 G N -0.313 108.456 108.800 -0.051 0.000 2.238 152 G HA2 -0.354 3.606 3.960 0.000 0.000 0.270 152 G HA3 -0.354 3.606 3.960 0.000 0.000 0.270 152 G C 0.429 175.323 174.900 -0.010 0.000 0.977 152 G CA 1.370 46.453 45.100 -0.029 0.000 0.639 152 G HN 1.364 nan 8.290 nan 0.000 0.544 153 S N -0.320 115.378 115.700 -0.003 0.000 2.565 153 S HA 0.712 5.182 4.470 0.000 0.000 0.290 153 S C -0.098 174.517 174.600 0.024 0.000 1.150 153 S CA -0.476 57.730 58.200 0.010 0.000 1.058 153 S CB 2.636 65.845 63.200 0.014 0.000 1.032 153 S HN 0.269 nan 8.310 nan 0.000 0.510 154 E N 0.602 120.821 120.200 0.031 0.000 2.442 154 E HA 0.428 4.778 4.350 0.000 0.000 0.260 154 E C -0.139 176.495 176.600 0.057 0.000 1.148 154 E CA 0.369 56.800 56.400 0.052 0.000 0.976 154 E CB 0.355 30.083 29.700 0.045 0.000 0.967 154 E HN 0.581 nan 8.360 nan 0.000 0.454 155 R N 1.006 121.560 120.500 0.090 0.000 2.518 155 R HA 0.211 4.551 4.340 0.000 0.000 0.287 155 R C -0.801 175.547 176.300 0.081 0.000 1.135 155 R CA -0.101 56.040 56.100 0.070 0.000 0.967 155 R CB 0.618 30.963 30.300 0.075 0.000 1.212 155 R HN 0.374 nan 8.270 nan 0.000 0.422 156 Q N 1.008 120.834 119.800 0.044 0.000 2.353 156 Q HA 0.380 4.720 4.340 0.000 0.000 0.240 156 Q C -0.351 175.655 176.000 0.011 0.000 0.868 156 Q CA 0.298 56.128 55.803 0.045 0.000 0.944 156 Q CB 0.635 29.399 28.738 0.043 0.000 1.104 156 Q HN 0.567 nan 8.270 nan 0.000 0.531 157 N N -0.038 118.655 118.700 -0.012 0.000 2.530 157 N HA 0.261 5.001 4.740 0.000 0.000 0.277 157 N C 0.696 176.162 175.510 -0.074 0.000 1.168 157 N CA 0.889 53.921 53.050 -0.031 0.000 0.979 157 N CB 0.955 39.427 38.487 -0.025 0.000 1.141 157 N HN 0.301 nan 8.380 nan 0.000 0.459 158 G N -0.444 108.313 108.800 -0.071 0.000 2.180 158 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 158 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 158 G C 0.002 174.804 174.900 -0.163 0.000 0.989 158 G CA 0.692 45.727 45.100 -0.107 0.000 0.692 158 G HN 0.576 nan 8.290 nan 0.000 0.526 159 V N 0.678 120.504 119.914 -0.146 0.000 2.472 159 V HA 0.814 4.934 4.120 0.000 0.000 0.290 159 V C 0.089 176.150 176.094 -0.054 0.000 1.037 159 V CA -0.848 61.348 62.300 -0.174 0.000 0.908 159 V CB 1.412 33.146 31.823 -0.149 0.000 0.985 159 V HN 0.316 nan 8.190 nan 0.000 0.454 160 L N 5.975 127.174 121.223 -0.038 0.000 2.431 160 L HA 0.650 4.990 4.340 0.000 0.000 0.266 160 L C -0.848 176.038 176.870 0.028 0.000 0.978 160 L CA -0.669 54.178 54.840 0.011 0.000 0.822 160 L CB 2.433 44.493 42.059 0.001 0.000 1.310 160 L HN 0.623 nan 8.230 nan 0.000 0.409 161 N N 0.697 119.416 118.700 0.031 0.000 2.545 161 N HA 0.815 5.555 4.740 0.000 0.000 0.289 161 N C -1.212 174.294 175.510 -0.007 0.000 1.279 161 N CA -0.742 52.272 53.050 -0.060 0.000 0.824 161 N CB 2.168 40.529 38.487 -0.210 0.000 1.395 161 N HN 0.599 nan 8.380 nan 0.000 0.526 162 S N -1.072 114.543 115.700 -0.141 0.000 2.669 162 S HA 0.340 4.810 4.470 0.000 0.000 0.304 162 S C -2.051 172.632 174.600 0.138 0.000 1.021 162 S CA -1.057 57.249 58.200 0.176 0.000 0.854 162 S CB 0.025 63.328 63.200 0.173 0.000 1.048 162 S HN 0.505 nan 8.310 nan 0.000 0.452 163 W N 2.103 123.493 121.300 0.150 0.000 2.576 163 W HA 0.543 5.203 4.660 0.000 0.000 0.360 163 W C 1.131 177.710 176.519 0.100 0.000 1.109 163 W CA -0.468 56.979 57.345 0.169 0.000 1.237 163 W CB 2.034 31.628 29.460 0.222 0.000 1.369 163 W HN 0.961 nan 8.180 nan 0.000 0.609 164 T N -1.226 113.516 114.554 0.312 0.000 2.973 164 T HA 0.349 4.700 4.350 0.000 0.000 0.308 164 T C -0.730 174.007 174.700 0.061 0.000 1.177 164 T CA -0.337 61.835 62.100 0.121 0.000 0.938 164 T CB 0.633 69.512 68.868 0.018 0.000 1.791 164 T HN 0.246 nan 8.240 nan 0.000 0.581 165 D N -0.107 120.238 120.400 -0.090 0.000 2.481 165 D HA 0.351 4.992 4.640 0.000 0.000 0.244 165 D C -0.824 175.212 176.300 -0.441 0.000 1.057 165 D CA -0.667 53.205 54.000 -0.213 0.000 0.848 165 D CB 1.109 41.835 40.800 -0.123 0.000 1.388 165 D HN 0.692 nan 8.370 nan 0.000 0.475 166 Q N 2.068 121.361 119.800 -0.845 0.000 2.955 166 Q HA -0.095 4.245 4.340 0.000 0.000 0.361 166 Q C -0.128 175.629 176.000 -0.406 0.000 1.060 166 Q CA 0.250 55.516 55.803 -0.895 0.000 1.177 166 Q CB 0.352 28.696 28.738 -0.657 0.000 0.991 166 Q HN 0.536 nan 8.270 nan 0.000 0.414 167 D N 1.462 121.677 120.400 -0.308 0.000 2.398 167 D HA -0.015 4.626 4.640 0.000 0.000 0.247 167 D C 0.523 176.742 176.300 -0.135 0.000 1.227 167 D CA 0.243 54.136 54.000 -0.179 0.000 0.980 167 D CB 0.813 41.533 40.800 -0.134 0.000 1.106 167 D HN 0.477 nan 8.370 nan 0.000 0.493 168 S N -0.731 114.916 115.700 -0.089 0.000 2.558 168 S HA 0.016 4.486 4.470 0.000 0.000 0.217 168 S C 1.228 175.798 174.600 -0.049 0.000 0.975 168 S CA 0.001 58.166 58.200 -0.059 0.000 0.912 168 S CB -0.044 63.135 63.200 -0.036 0.000 0.776 168 S HN 0.368 nan 8.310 nan 0.000 0.526 169 K N 1.523 121.891 120.400 -0.054 0.000 2.276 169 K HA 0.106 4.426 4.320 0.000 0.000 0.198 169 K C 0.532 177.105 176.600 -0.045 0.000 1.052 169 K CA 1.358 57.621 56.287 -0.041 0.000 0.984 169 K CB 0.100 32.580 32.500 -0.033 0.000 0.836 169 K HN 0.705 nan 8.250 nan 0.000 0.490 170 D N -2.222 118.141 120.400 -0.063 0.000 2.530 170 D HA 0.058 4.698 4.640 0.000 0.000 0.253 170 D C -0.247 175.988 176.300 -0.109 0.000 1.338 170 D CA -0.024 53.937 54.000 -0.065 0.000 0.806 170 D CB 0.251 41.028 40.800 -0.039 0.000 1.160 170 D HN -0.161 nan 8.370 nan 0.000 0.514 171 S N -0.518 115.100 115.700 -0.137 0.000 3.445 171 S HA -0.207 4.264 4.470 0.000 0.000 0.319 171 S C 0.742 175.205 174.600 -0.227 0.000 1.209 171 S CA 1.274 59.354 58.200 -0.201 0.000 0.934 171 S CB -2.638 60.433 63.200 -0.215 0.000 0.999 171 S HN 0.885 nan 8.310 nan 0.000 0.582 172 T N -1.523 112.942 114.554 -0.148 0.000 2.849 172 T HA 0.726 5.076 4.350 0.000 0.000 0.276 172 T C 0.070 174.719 174.700 -0.085 0.000 0.971 172 T CA -0.575 61.511 62.100 -0.023 0.000 0.949 172 T CB 0.913 69.784 68.868 0.006 0.000 1.093 172 T HN 0.268 nan 8.240 nan 0.000 0.545 173 Y N -1.187 118.897 120.300 -0.362 0.000 2.753 173 Y HA 0.665 5.215 4.550 0.000 0.000 0.324 173 Y C 0.370 175.940 175.900 -0.550 0.000 1.147 173 Y CA -1.151 56.669 58.100 -0.466 0.000 1.173 173 Y CB 2.458 40.553 38.460 -0.609 0.000 1.361 173 Y HN 0.764 nan 8.280 nan 0.000 0.545 174 S N 1.351 116.989 115.700 -0.104 0.000 2.543 174 S HA 0.521 4.991 4.470 0.000 0.000 0.274 174 S C -1.469 173.306 174.600 0.291 0.000 1.149 174 S CA -0.860 57.443 58.200 0.173 0.000 0.866 174 S CB 2.054 65.305 63.200 0.085 0.000 1.111 174 S HN 0.574 nan 8.310 nan 0.000 0.457 175 M N 2.319 122.118 119.600 0.332 0.000 2.575 175 M HA 0.683 5.163 4.480 0.000 0.000 0.284 175 M C -1.734 174.595 176.300 0.048 0.000 1.253 175 M CA -0.428 54.867 55.300 -0.009 0.000 0.861 175 M CB 2.220 34.589 32.600 -0.385 0.000 1.733 175 M HN 0.782 nan 8.290 nan 0.000 0.462 176 S N 2.148 117.837 115.700 -0.019 0.000 2.736 176 S HA 0.624 5.094 4.470 0.000 0.000 0.285 176 S C -1.091 173.538 174.600 0.048 0.000 1.163 176 S CA -0.410 57.878 58.200 0.146 0.000 1.025 176 S CB 1.255 64.657 63.200 0.337 0.000 1.030 176 S HN 0.771 nan 8.310 nan 0.000 0.486 177 S N 2.294 118.050 115.700 0.094 0.000 2.509 177 S HA 0.820 5.290 4.470 0.000 0.000 0.297 177 S C -0.227 174.535 174.600 0.269 0.000 1.118 177 S CA -0.536 57.769 58.200 0.175 0.000 1.074 177 S CB 1.466 64.852 63.200 0.311 0.000 1.038 177 S HN 1.297 nan 8.310 nan 0.000 0.498 178 T N 2.730 117.348 114.554 0.107 0.000 2.991 178 T HA 0.417 4.767 4.350 0.000 0.000 0.303 178 T C -1.035 173.473 174.700 -0.319 0.000 1.015 178 T CA -0.833 61.239 62.100 -0.046 0.000 1.007 178 T CB 1.044 69.882 68.868 -0.050 0.000 1.034 178 T HN 0.644 nan 8.240 nan 0.000 0.446 179 L N 4.900 125.696 121.223 -0.712 0.000 2.265 179 L HA 0.585 4.926 4.340 0.000 0.000 0.288 179 L C -0.255 176.328 176.870 -0.478 0.000 1.058 179 L CA 0.338 54.682 54.840 -0.826 0.000 0.809 179 L CB 0.737 41.960 42.059 -1.392 0.000 1.179 179 L HN 0.938 nan 8.230 nan 0.000 0.429 180 T N 6.468 120.825 114.554 -0.329 0.000 2.841 180 T HA 0.790 5.140 4.350 0.000 0.000 0.283 180 T C -0.475 174.121 174.700 -0.175 0.000 1.000 180 T CA -0.387 61.574 62.100 -0.232 0.000 0.977 180 T CB 1.888 70.657 68.868 -0.165 0.000 0.979 180 T HN 0.470 nan 8.240 nan 0.000 0.446 181 L N -0.622 120.514 121.223 -0.144 0.000 2.963 181 L HA 0.760 5.100 4.340 0.000 0.000 0.273 181 L C -0.013 176.836 176.870 -0.034 0.000 1.078 181 L CA -1.345 53.451 54.840 -0.073 0.000 0.970 181 L CB 0.016 42.048 42.059 -0.045 0.000 1.564 181 L HN 0.569 nan 8.230 nan 0.000 0.381 182 T N -2.528 112.033 114.554 0.013 0.000 2.901 182 T HA 0.219 4.569 4.350 0.000 0.000 0.301 182 T C 0.872 175.626 174.700 0.091 0.000 1.012 182 T CA 0.036 62.158 62.100 0.037 0.000 1.135 182 T CB 0.999 69.893 68.868 0.043 0.000 0.936 182 T HN 0.896 nan 8.240 nan 0.000 0.539 183 K N 1.970 122.420 120.400 0.083 0.000 2.052 183 K HA -0.273 4.047 4.320 0.000 0.000 0.215 183 K C 1.431 178.142 176.600 0.186 0.000 1.053 183 K CA 2.342 58.717 56.287 0.147 0.000 0.934 183 K CB -0.265 32.293 32.500 0.097 0.000 0.717 183 K HN 0.706 nan 8.250 nan 0.000 0.450 184 D N 0.563 121.034 120.400 0.119 0.000 2.087 184 D HA -0.195 4.445 4.640 0.000 0.000 0.192 184 D C 1.952 178.331 176.300 0.132 0.000 0.993 184 D CA 1.050 55.110 54.000 0.101 0.000 0.828 184 D CB -0.374 40.467 40.800 0.068 0.000 0.968 184 D HN 0.299 nan 8.370 nan 0.000 0.448 185 E N 0.088 120.374 120.200 0.144 0.000 2.160 185 E HA -0.183 4.167 4.350 0.000 0.000 0.195 185 E C 2.020 178.791 176.600 0.285 0.000 0.991 185 E CA 0.460 56.972 56.400 0.186 0.000 0.810 185 E CB -0.302 29.474 29.700 0.127 0.000 0.742 185 E HN 0.403 nan 8.360 nan 0.000 0.466 186 Y N 1.706 122.091 120.300 0.141 0.000 2.145 186 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 186 Y C 1.771 177.849 175.900 0.297 0.000 1.145 186 Y CA 1.987 60.202 58.100 0.191 0.000 1.148 186 Y CB -0.194 38.306 38.460 0.067 0.000 0.981 186 Y HN 0.020 nan 8.280 nan 0.000 0.507 187 E N -0.324 119.863 120.200 -0.023 0.000 2.358 187 E HA -0.062 4.288 4.350 0.000 0.000 0.195 187 E C 1.842 178.410 176.600 -0.053 0.000 1.010 187 E CA 0.295 56.616 56.400 -0.131 0.000 0.856 187 E CB -0.076 29.596 29.700 -0.046 0.000 0.795 187 E HN 0.412 nan 8.360 nan 0.000 0.504 188 R N 0.308 120.835 120.500 0.045 0.000 2.369 188 R HA 0.014 4.354 4.340 0.000 0.000 0.200 188 R C -0.205 175.850 176.300 -0.408 0.000 1.046 188 R CA 0.511 56.558 56.100 -0.088 0.000 1.057 188 R CB -0.113 30.189 30.300 0.004 0.000 0.888 188 R HN 0.214 nan 8.270 nan 0.000 0.474 189 H N -2.164 116.842 119.070 -0.106 0.000 2.928 189 H HA 0.304 4.860 4.556 0.000 0.000 0.371 189 H C 0.190 175.342 175.328 -0.293 0.000 1.186 189 H CA -0.890 55.038 56.048 -0.200 0.000 1.134 189 H CB 1.258 30.878 29.762 -0.235 0.000 1.824 189 H HN -0.172 nan 8.280 nan 0.000 0.554 190 N N 0.083 118.637 118.700 -0.242 0.000 2.433 190 N HA -0.009 4.732 4.740 0.000 0.000 0.213 190 N C 0.034 175.320 175.510 -0.374 0.000 1.032 190 N CA 0.500 53.401 53.050 -0.248 0.000 1.047 190 N CB -0.237 38.146 38.487 -0.174 0.000 1.293 190 N HN 0.511 nan 8.380 nan 0.000 0.524 191 S N 0.551 116.011 115.700 -0.400 0.000 2.475 191 S HA 0.406 4.876 4.470 0.000 0.000 0.281 191 S C -1.037 173.180 174.600 -0.639 0.000 1.198 191 S CA -0.634 57.311 58.200 -0.425 0.000 1.063 191 S CB 0.252 63.310 63.200 -0.237 0.000 0.972 191 S HN 0.155 nan 8.310 nan 0.000 0.486 192 Y N 1.587 121.586 120.300 -0.500 0.000 2.335 192 Y HA 0.608 5.158 4.550 0.000 0.000 0.338 192 Y C 0.795 176.553 175.900 -0.236 0.000 0.977 192 Y CA -0.449 57.437 58.100 -0.357 0.000 1.114 192 Y CB 2.153 40.279 38.460 -0.557 0.000 1.182 192 Y HN 0.851 nan 8.280 nan 0.000 0.463 193 T N 2.429 117.037 114.554 0.089 0.000 2.907 193 T HA 0.513 4.864 4.350 0.000 0.000 0.292 193 T C -1.447 173.170 174.700 -0.139 0.000 1.043 193 T CA -0.487 61.608 62.100 -0.009 0.000 1.003 193 T CB 0.924 69.760 68.868 -0.054 0.000 1.084 193 T HN 0.755 nan 8.240 nan 0.000 0.483 194 C N 3.818 122.932 119.300 -0.310 0.000 2.301 194 C HA 0.698 5.158 4.460 0.000 0.000 0.323 194 C C -0.367 174.382 174.990 -0.402 0.000 1.265 194 C CA -0.510 58.123 59.018 -0.643 0.000 1.503 194 C CB 0.107 27.423 27.740 -0.706 0.000 2.195 194 C HN 1.001 nan 8.230 nan 0.000 0.477 195 E N 3.026 122.989 120.200 -0.396 0.000 2.115 195 E HA 0.605 4.955 4.350 0.000 0.000 0.282 195 E C -0.429 176.044 176.600 -0.212 0.000 0.987 195 E CA 0.080 56.341 56.400 -0.232 0.000 0.797 195 E CB 1.193 30.800 29.700 -0.155 0.000 1.086 195 E HN 0.768 nan 8.360 nan 0.000 0.397 196 A N 4.046 126.766 122.820 -0.168 0.000 2.394 196 A HA 0.374 4.694 4.320 0.000 0.000 0.333 196 A C -0.462 177.067 177.584 -0.093 0.000 1.397 196 A CA -0.697 51.247 52.037 -0.155 0.000 0.884 196 A CB 0.380 19.271 19.000 -0.182 0.000 1.147 196 A HN 0.500 nan 8.150 nan 0.000 0.505 197 T N 2.669 117.185 114.554 -0.062 0.000 2.891 197 T HA 0.269 4.620 4.350 0.000 0.000 0.315 197 T C 0.456 175.174 174.700 0.031 0.000 1.054 197 T CA 0.143 62.233 62.100 -0.017 0.000 0.958 197 T CB -0.061 68.798 68.868 -0.015 0.000 1.008 197 T HN 0.761 nan 8.240 nan 0.000 0.521 198 H N 3.317 122.334 119.070 -0.089 0.000 3.354 198 H HA 0.447 5.003 4.556 0.000 0.000 0.115 198 H C 0.879 176.182 175.328 -0.041 0.000 1.539 198 H CA 0.227 56.225 56.048 -0.083 0.000 1.601 198 H CB 0.537 30.240 29.762 -0.099 0.000 0.985 198 H HN 0.417 nan 8.280 nan 0.000 0.742 199 K N -1.387 118.746 120.400 -0.445 0.000 2.614 199 K HA 0.106 4.426 4.320 0.000 0.000 0.198 199 K C 0.216 176.684 176.600 -0.220 0.000 1.338 199 K CA 0.699 56.769 56.287 -0.363 0.000 1.066 199 K CB 1.034 33.239 32.500 -0.492 0.000 1.119 199 K HN 0.493 nan 8.250 nan 0.000 0.609 200 T N -1.290 113.215 114.554 -0.081 0.000 3.069 200 T HA 0.113 4.463 4.350 0.000 0.000 0.252 200 T C 0.384 175.102 174.700 0.030 0.000 1.053 200 T CA -0.109 62.008 62.100 0.029 0.000 0.964 200 T CB 0.117 69.082 68.868 0.162 0.000 1.005 200 T HN 0.053 nan 8.240 nan 0.000 0.532 201 S N -0.537 115.171 115.700 0.013 0.000 2.570 201 S HA 0.305 4.775 4.470 0.000 0.000 0.286 201 S C 0.274 174.871 174.600 -0.004 0.000 1.143 201 S CA -0.630 57.575 58.200 0.008 0.000 0.921 201 S CB 1.124 64.336 63.200 0.019 0.000 1.108 201 S HN 0.025 nan 8.310 nan 0.000 0.456 202 T N 1.485 116.033 114.554 -0.009 0.000 3.072 202 T HA 0.073 4.423 4.350 0.000 0.000 0.266 202 T C 0.935 175.629 174.700 -0.011 0.000 1.127 202 T CA 1.003 63.095 62.100 -0.013 0.000 1.107 202 T CB -0.455 68.406 68.868 -0.013 0.000 0.910 202 T HN 1.009 nan 8.240 nan 0.000 0.513 203 S N 2.683 118.379 115.700 -0.007 0.000 2.466 203 S HA 0.388 4.858 4.470 0.000 0.000 0.313 203 S C -2.609 171.985 174.600 -0.010 0.000 1.078 203 S CA -1.697 56.498 58.200 -0.009 0.000 1.115 203 S CB 0.519 63.715 63.200 -0.007 0.000 1.006 203 S HN 0.125 nan 8.310 nan 0.000 0.487 204 P HA 0.095 nan 4.420 nan 0.000 0.266 204 P C -0.593 176.686 177.300 -0.035 0.000 1.193 204 P CA -0.299 62.785 63.100 -0.027 0.000 0.770 204 P CB 0.354 32.031 31.700 -0.038 0.000 0.836 205 I N 2.592 123.135 120.570 -0.045 0.000 2.441 205 I HA 0.125 4.296 4.170 0.000 0.000 0.287 205 I C 0.505 176.575 176.117 -0.077 0.000 1.049 205 I CA -0.059 61.209 61.300 -0.052 0.000 1.381 205 I CB 0.768 38.735 38.000 -0.055 0.000 1.409 205 I HN 0.085 nan 8.210 nan 0.000 0.523 206 V N 6.125 125.998 119.914 -0.069 0.000 2.823 206 V HA 0.697 4.817 4.120 0.000 0.000 0.312 206 V C -0.186 175.863 176.094 -0.075 0.000 1.072 206 V CA -0.896 61.353 62.300 -0.086 0.000 0.937 206 V CB 2.130 33.910 31.823 -0.071 0.000 1.013 206 V HN 0.508 nan 8.190 nan 0.000 0.430 207 K N 2.294 122.638 120.400 -0.093 0.000 2.525 207 K HA 0.814 5.134 4.320 0.000 0.000 0.254 207 K C -0.861 175.716 176.600 -0.039 0.000 0.934 207 K CA -0.387 55.864 56.287 -0.061 0.000 0.802 207 K CB 2.243 34.701 32.500 -0.069 0.000 1.295 207 K HN 1.063 nan 8.250 nan 0.000 0.433 208 S N 0.785 116.499 115.700 0.024 0.000 2.611 208 S HA 0.812 5.282 4.470 0.000 0.000 0.268 208 S C -1.147 173.559 174.600 0.177 0.000 1.156 208 S CA -0.971 57.277 58.200 0.080 0.000 0.817 208 S CB 1.147 64.333 63.200 -0.023 0.000 1.122 208 S HN 0.445 nan 8.310 nan 0.000 0.466 209 F N -0.341 119.656 119.950 0.078 0.000 2.650 209 F HA 0.733 5.261 4.527 0.000 0.000 0.320 209 F C -0.772 175.094 175.800 0.111 0.000 1.091 209 F CA -1.042 57.005 58.000 0.077 0.000 0.962 209 F CB 1.319 40.369 39.000 0.083 0.000 1.363 209 F HN 0.656 nan 8.300 nan 0.000 0.482 210 N N 1.861 120.656 118.700 0.157 0.000 2.518 210 N HA 0.216 4.956 4.740 0.000 0.000 0.254 210 N C 0.711 176.339 175.510 0.197 0.000 0.979 210 N CA -0.332 52.737 53.050 0.032 0.000 0.930 210 N CB 1.576 40.076 38.487 0.021 0.000 1.152 210 N HN 0.920 nan 8.380 nan 0.000 0.505 211 R N 2.914 123.527 120.500 0.187 0.000 2.174 211 R HA -0.165 4.175 4.340 0.000 0.000 0.253 211 R C 0.873 177.264 176.300 0.151 0.000 1.165 211 R CA 1.712 57.987 56.100 0.292 0.000 0.984 211 R CB 0.177 30.559 30.300 0.137 0.000 0.873 211 R HN 0.601 nan 8.270 nan 0.000 0.456 212 N N 0.130 118.870 118.700 0.067 0.000 2.207 212 N HA -0.167 4.573 4.740 0.000 0.000 0.182 212 N C 1.337 176.878 175.510 0.052 0.000 1.020 212 N CA 0.823 53.895 53.050 0.036 0.000 0.858 212 N CB -0.191 38.293 38.487 -0.005 0.000 0.991 212 N HN 0.395 nan 8.380 nan 0.000 0.427 213 E N 0.983 121.222 120.200 0.065 0.000 2.515 213 E HA -0.028 4.322 4.350 0.000 0.000 0.201 213 E C 0.275 176.921 176.600 0.077 0.000 1.071 213 E CA -0.250 56.188 56.400 0.062 0.000 0.880 213 E CB 0.083 29.820 29.700 0.062 0.000 0.828 213 E HN 0.176 nan 8.360 nan 0.000 0.540 214 C N 0.000 119.360 119.300 0.100 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.074 59.018 0.093 0.000 1.963 214 C CB 0.000 27.803 27.740 0.106 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568