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 1xnr_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.498 176.600 -0.169 0.000 1.382 2 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 2 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 3 Q N 0.155 119.814 119.800 -0.235 0.000 3.348 3 Q HA 0.528 4.868 4.340 -0.000 0.000 0.330 3 Q C -0.976 174.689 176.000 -0.559 0.000 0.928 3 Q CA -0.491 55.195 55.803 -0.195 0.000 0.823 3 Q CB 0.915 29.705 28.738 0.087 0.000 1.774 3 Q HN 0.020 nan 8.270 nan 0.000 0.433 4 Y N -1.472 118.994 120.300 0.277 0.000 2.625 4 Y HA 0.657 5.207 4.550 -0.000 0.000 0.338 4 Y C -1.415 174.739 175.900 0.423 0.000 1.123 4 Y CA -1.008 57.280 58.100 0.313 0.000 1.046 4 Y CB 2.011 40.653 38.460 0.304 0.000 1.299 4 Y HN 0.622 nan 8.280 nan 0.000 0.464 5 Y N 0.262 120.766 120.300 0.340 0.000 2.275 5 Y HA 0.676 5.226 4.550 -0.000 0.000 0.319 5 Y C -0.922 175.036 175.900 0.097 0.000 1.204 5 Y CA -0.996 57.224 58.100 0.200 0.000 1.136 5 Y CB 1.148 39.753 38.460 0.242 0.000 1.228 5 Y HN 0.776 nan 8.280 nan 0.000 0.413 6 G N 2.760 111.334 108.800 -0.376 0.000 2.441 6 G HA2 0.491 4.451 3.960 -0.000 0.000 0.334 6 G HA3 0.491 4.451 3.960 -0.000 0.000 0.334 6 G C -0.155 174.287 174.900 -0.763 0.000 1.161 6 G CA -0.231 44.636 45.100 -0.389 0.000 0.935 6 G HN 0.642 nan 8.290 nan 0.000 0.488 7 T N -0.052 114.196 114.554 -0.510 0.000 3.065 7 T HA 0.467 4.817 4.350 -0.000 0.000 0.234 7 T C 1.077 175.636 174.700 -0.236 0.000 1.017 7 T CA 1.204 63.042 62.100 -0.437 0.000 1.292 7 T CB -0.551 68.193 68.868 -0.207 0.000 1.005 7 T HN 1.979 nan 8.240 nan 0.000 0.423 8 G N 1.612 110.333 108.800 -0.131 0.000 3.307 8 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 8 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 8 G C -0.777 174.095 174.900 -0.046 0.000 0.983 8 G CA -0.720 44.336 45.100 -0.074 0.000 0.804 8 G HN 0.519 nan 8.290 nan 0.000 0.531 9 R N 0.753 121.239 120.500 -0.023 0.000 2.725 9 R HA 0.859 5.199 4.340 -0.000 0.000 0.277 9 R C -0.077 176.221 176.300 -0.003 0.000 0.987 9 R CA -1.027 55.068 56.100 -0.010 0.000 0.901 9 R CB 2.083 32.380 30.300 -0.005 0.000 1.207 9 R HN 0.824 nan 8.270 nan 0.000 0.463 10 R N 1.447 121.948 120.500 0.001 0.000 2.604 10 R HA 0.124 4.464 4.340 -0.000 0.000 0.261 10 R C -1.249 175.051 176.300 -0.000 0.000 1.080 10 R CA -0.671 55.428 56.100 -0.001 0.000 0.917 10 R CB 1.213 31.511 30.300 -0.003 0.000 1.252 10 R HN 0.661 nan 8.270 nan 0.000 0.456 11 K N 2.804 123.202 120.400 -0.003 0.000 3.213 11 K HA -0.285 4.035 4.320 -0.000 0.000 0.266 11 K C -0.715 175.886 176.600 0.003 0.000 0.911 11 K CA 1.804 58.090 56.287 -0.003 0.000 0.684 11 K CB -0.747 31.748 32.500 -0.008 0.000 1.402 11 K HN 0.806 nan 8.250 nan 0.000 0.465 12 E N -3.310 116.894 120.200 0.006 0.000 2.702 12 E HA -0.160 4.190 4.350 -0.000 0.000 0.292 12 E C -1.237 175.373 176.600 0.016 0.000 0.987 12 E CA 1.014 57.421 56.400 0.011 0.000 0.887 12 E CB -1.353 28.353 29.700 0.011 0.000 1.417 12 E HN 0.690 nan 8.360 nan 0.000 0.403 13 A N -0.865 121.964 122.820 0.016 0.000 2.574 13 A HA 0.741 5.061 4.320 -0.000 0.000 0.297 13 A C -0.977 176.617 177.584 0.017 0.000 1.062 13 A CA -0.130 51.921 52.037 0.024 0.000 0.686 13 A CB 1.909 20.929 19.000 0.033 0.000 1.285 13 A HN 0.516 nan 8.150 nan 0.000 0.403 14 V N 0.319 120.244 119.914 0.018 0.000 2.656 14 V HA 0.844 4.964 4.120 -0.000 0.000 0.307 14 V C 0.354 176.445 176.094 -0.004 0.000 1.051 14 V CA -0.256 62.046 62.300 0.004 0.000 0.893 14 V CB 1.384 33.211 31.823 0.008 0.000 0.999 14 V HN 1.612 nan 8.190 nan 0.000 0.426 15 A N 4.449 127.249 122.820 -0.034 0.000 2.355 15 A HA 0.900 5.220 4.320 -0.000 0.000 0.324 15 A C -0.307 177.192 177.584 -0.141 0.000 1.117 15 A CA -0.897 51.105 52.037 -0.058 0.000 0.785 15 A CB 1.337 20.315 19.000 -0.036 0.000 1.254 15 A HN 0.844 nan 8.150 nan 0.000 0.453 16 R N 1.376 121.769 120.500 -0.179 0.000 2.320 16 R HA 0.478 4.818 4.340 -0.000 0.000 0.319 16 R C -1.532 174.512 176.300 -0.428 0.000 0.969 16 R CA -0.492 55.439 56.100 -0.282 0.000 0.857 16 R CB 1.717 31.923 30.300 -0.156 0.000 1.160 16 R HN 0.386 nan 8.270 nan 0.000 0.491 17 V N 4.944 124.541 119.914 -0.529 0.000 2.333 17 V HA 0.322 4.442 4.120 -0.000 0.000 0.274 17 V C -0.405 175.615 176.094 -0.124 0.000 1.028 17 V CA -0.359 61.763 62.300 -0.297 0.000 0.851 17 V CB 0.495 32.196 31.823 -0.204 0.000 1.000 17 V HN 0.615 nan 8.190 nan 0.000 0.456 18 F N 5.315 125.389 119.950 0.207 0.000 2.308 18 F HA 0.465 4.992 4.527 -0.000 0.000 0.370 18 F C 0.290 176.229 175.800 0.232 0.000 1.100 18 F CA -0.622 57.546 58.000 0.280 0.000 1.108 18 F CB 1.100 40.280 39.000 0.299 0.000 1.293 18 F HN 0.262 nan 8.300 nan 0.000 0.478 19 L N 5.942 127.433 121.223 0.447 0.000 2.312 19 L HA 0.347 4.687 4.340 -0.000 0.000 0.287 19 L C 0.004 177.113 176.870 0.398 0.000 1.091 19 L CA -0.526 54.553 54.840 0.398 0.000 0.846 19 L CB -0.054 42.256 42.059 0.419 0.000 1.219 19 L HN 0.478 nan 8.230 nan 0.000 0.439 20 R N 3.619 124.280 120.500 0.268 0.000 2.486 20 R HA 0.491 4.831 4.340 -0.000 0.000 0.286 20 R C -2.554 173.783 176.300 0.062 0.000 0.999 20 R CA -2.620 53.571 56.100 0.152 0.000 0.993 20 R CB 0.647 31.006 30.300 0.098 0.000 1.084 20 R HN 0.172 nan 8.270 nan 0.000 0.487 21 P HA 0.331 nan 4.420 nan 0.000 0.281 21 P C -0.223 177.026 177.300 -0.086 0.000 1.252 21 P CA 0.010 62.996 63.100 -0.189 0.000 0.778 21 P CB 1.281 32.850 31.700 -0.217 0.000 0.895 22 G N 2.170 110.928 108.800 -0.069 0.000 2.510 22 G HA2 0.035 3.995 3.960 -0.000 0.000 0.277 22 G HA3 0.035 3.995 3.960 -0.000 0.000 0.277 22 G C 0.115 175.008 174.900 -0.012 0.000 1.223 22 G CA -0.428 44.656 45.100 -0.027 0.000 0.887 22 G HN 0.324 nan 8.290 nan 0.000 0.485 23 N N -0.017 118.683 118.700 0.000 0.000 2.571 23 N HA 0.285 5.025 4.740 -0.000 0.000 0.189 23 N C 1.448 176.965 175.510 0.012 0.000 1.154 23 N CA 1.820 54.873 53.050 0.005 0.000 0.907 23 N CB -0.061 38.430 38.487 0.006 0.000 0.977 23 N HN 1.790 nan 8.380 nan 0.000 0.449 24 G N 0.249 109.062 108.800 0.021 0.000 2.165 24 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.226 24 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.226 24 G C -0.486 174.414 174.900 0.001 0.000 1.035 24 G CA -0.094 45.017 45.100 0.018 0.000 0.744 24 G HN 0.398 nan 8.290 nan 0.000 0.501 25 K N -0.152 120.256 120.400 0.014 0.000 2.205 25 K HA 0.605 4.925 4.320 -0.000 0.000 0.279 25 K C -0.081 176.526 176.600 0.013 0.000 1.027 25 K CA -0.599 55.697 56.287 0.016 0.000 0.932 25 K CB 2.312 34.831 32.500 0.031 0.000 1.032 25 K HN 0.077 nan 8.250 nan 0.000 0.466 26 V N 1.987 121.895 119.914 -0.011 0.000 2.531 26 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 26 V C -0.110 176.022 176.094 0.063 0.000 1.034 26 V CA -0.783 61.501 62.300 -0.027 0.000 0.865 26 V CB 1.733 33.402 31.823 -0.257 0.000 0.995 26 V HN 0.869 nan 8.190 nan 0.000 0.424 27 T N 3.275 117.894 114.554 0.109 0.000 2.926 27 T HA 0.836 5.186 4.350 -0.000 0.000 0.289 27 T C -1.190 173.537 174.700 0.045 0.000 1.054 27 T CA -0.375 61.795 62.100 0.117 0.000 1.015 27 T CB 1.869 70.845 68.868 0.180 0.000 1.167 27 T HN 1.230 nan 8.240 nan 0.000 0.526 28 V N 2.317 122.192 119.914 -0.065 0.000 2.610 28 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 28 V C -0.017 175.879 176.094 -0.330 0.000 1.067 28 V CA -0.832 61.326 62.300 -0.237 0.000 0.894 28 V CB 1.205 32.827 31.823 -0.336 0.000 1.015 28 V HN 1.117 nan 8.190 nan 0.000 0.432 29 N N 3.267 121.785 118.700 -0.303 0.000 2.718 29 N HA -0.190 4.550 4.740 -0.000 0.000 0.268 29 N C 0.737 176.169 175.510 -0.129 0.000 0.965 29 N CA 2.167 55.096 53.050 -0.203 0.000 0.817 29 N CB -1.160 37.180 38.487 -0.244 0.000 0.914 29 N HN 2.474 nan 8.380 nan 0.000 0.558 30 G N 0.137 108.931 108.800 -0.010 0.000 3.138 30 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.247 30 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.247 30 G C -0.599 174.293 174.900 -0.014 0.000 1.642 30 G CA 0.050 45.156 45.100 0.011 0.000 1.087 30 G HN 0.653 nan 8.290 nan 0.000 0.558 31 Q N 1.685 121.459 119.800 -0.043 0.000 2.636 31 Q HA 0.087 4.427 4.340 -0.000 0.000 0.384 31 Q C -0.116 175.875 176.000 -0.016 0.000 1.200 31 Q CA 1.216 57.009 55.803 -0.016 0.000 1.120 31 Q CB 0.302 29.052 28.738 0.021 0.000 1.170 31 Q HN 0.561 nan 8.270 nan 0.000 0.445 32 D N 2.401 122.819 120.400 0.030 0.000 2.365 32 D HA -0.015 4.625 4.640 -0.000 0.000 0.237 32 D C 0.541 176.910 176.300 0.115 0.000 1.190 32 D CA -0.186 53.859 54.000 0.075 0.000 0.867 32 D CB 0.237 41.085 40.800 0.079 0.000 1.050 32 D HN 0.506 nan 8.370 nan 0.000 0.491 33 F N 4.605 124.506 119.950 -0.081 0.000 2.494 33 F HA -0.451 4.076 4.527 -0.000 0.000 0.250 33 F C 1.429 177.205 175.800 -0.040 0.000 1.233 33 F CA 2.357 60.301 58.000 -0.094 0.000 1.682 33 F CB -0.892 38.138 39.000 0.050 0.000 0.705 33 F HN 0.529 nan 8.300 nan 0.000 0.456 34 N N 0.920 119.736 118.700 0.193 0.000 2.585 34 N HA -0.061 4.679 4.740 -0.000 0.000 0.213 34 N C 1.028 176.560 175.510 0.036 0.000 1.385 34 N CA 1.109 54.212 53.050 0.089 0.000 0.871 34 N CB 0.135 38.722 38.487 0.167 0.000 1.154 34 N HN 0.567 nan 8.380 nan 0.000 0.474 35 E N -0.961 119.235 120.200 -0.007 0.000 2.550 35 E HA 0.010 4.360 4.350 -0.000 0.000 0.206 35 E C 1.031 177.627 176.600 -0.007 0.000 0.845 35 E CA -0.093 56.311 56.400 0.007 0.000 1.461 35 E CB -0.222 29.497 29.700 0.030 0.000 1.452 35 E HN 0.199 nan 8.360 nan 0.000 0.780 36 Y N 0.021 120.153 120.300 -0.281 0.000 2.262 36 Y HA 0.287 4.837 4.550 -0.000 0.000 0.295 36 Y C 0.408 176.155 175.900 -0.255 0.000 1.121 36 Y CA 0.803 58.682 58.100 -0.369 0.000 1.144 36 Y CB 0.195 38.239 38.460 -0.694 0.000 1.043 36 Y HN -0.045 nan 8.280 nan 0.000 0.528 37 F N 2.001 121.832 119.950 -0.198 0.000 2.752 37 F HA 0.165 4.692 4.527 -0.000 0.000 0.332 37 F C 0.759 176.434 175.800 -0.208 0.000 1.188 37 F CA -0.672 57.144 58.000 -0.307 0.000 1.296 37 F CB -0.186 38.556 39.000 -0.430 0.000 1.526 37 F HN -0.109 nan 8.300 nan 0.000 0.576 38 Q N 2.208 121.993 119.800 -0.026 0.000 2.430 38 Q HA -0.000 4.340 4.340 -0.000 0.000 0.263 38 Q C 0.802 176.793 176.000 -0.015 0.000 1.319 38 Q CA 0.351 56.141 55.803 -0.022 0.000 0.926 38 Q CB -0.141 28.576 28.738 -0.034 0.000 1.522 38 Q HN 0.816 nan 8.270 nan 0.000 0.506 39 G N 3.650 112.448 108.800 -0.003 0.000 2.381 39 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.281 39 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.281 39 G C -0.333 174.553 174.900 -0.023 0.000 0.984 39 G CA -0.032 45.064 45.100 -0.007 0.000 1.339 39 G HN 0.549 nan 8.290 nan 0.000 0.485 40 L N 1.832 123.035 121.223 -0.035 0.000 2.471 40 L HA 0.209 4.549 4.340 -0.000 0.000 0.263 40 L C 1.821 178.652 176.870 -0.064 0.000 0.985 40 L CA -1.347 53.456 54.840 -0.061 0.000 0.868 40 L CB 1.503 43.502 42.059 -0.100 0.000 1.203 40 L HN 0.136 nan 8.230 nan 0.000 0.429 41 V N 1.478 121.366 119.914 -0.043 0.000 2.313 41 V HA -0.405 3.715 4.120 -0.000 0.000 0.261 41 V C 2.484 178.553 176.094 -0.041 0.000 1.096 41 V CA 2.311 64.593 62.300 -0.031 0.000 1.090 41 V CB -0.905 30.902 31.823 -0.026 0.000 0.683 41 V HN 0.800 nan 8.190 nan 0.000 0.452 42 R N -0.170 120.287 120.500 -0.072 0.000 2.070 42 R HA -0.096 4.244 4.340 -0.000 0.000 0.233 42 R C 2.566 178.801 176.300 -0.108 0.000 1.137 42 R CA 1.448 57.496 56.100 -0.086 0.000 0.945 42 R CB -0.858 29.374 30.300 -0.113 0.000 0.845 42 R HN 0.537 nan 8.270 nan 0.000 0.430 43 A N 0.961 123.657 122.820 -0.207 0.000 1.886 43 A HA -0.340 3.980 4.320 -0.000 0.000 0.240 43 A C 2.293 179.854 177.584 -0.038 0.000 1.875 43 A CA 2.764 54.611 52.037 -0.317 0.000 0.760 43 A CB -1.457 17.349 19.000 -0.324 0.000 0.849 43 A HN 0.197 nan 8.150 nan 0.000 0.505 44 V N -0.505 119.451 119.914 0.071 0.000 2.252 44 V HA -0.396 3.724 4.120 -0.000 0.000 0.255 44 V C 2.989 179.173 176.094 0.151 0.000 1.071 44 V CA 3.117 65.525 62.300 0.179 0.000 1.050 44 V CB -1.735 30.150 31.823 0.105 0.000 0.654 44 V HN 0.902 nan 8.190 nan 0.000 0.448 45 A N 0.086 122.950 122.820 0.075 0.000 1.894 45 A HA -0.367 3.953 4.320 -0.000 0.000 0.220 45 A C 2.498 180.138 177.584 0.092 0.000 1.237 45 A CA 3.650 55.730 52.037 0.073 0.000 0.660 45 A CB -1.337 17.685 19.000 0.038 0.000 0.835 45 A HN 0.942 nan 8.150 nan 0.000 0.461 46 A N -0.596 122.283 122.820 0.099 0.000 1.969 46 A HA -0.234 4.086 4.320 -0.000 0.000 0.223 46 A C 1.953 179.574 177.584 0.062 0.000 1.218 46 A CA 2.115 54.223 52.037 0.118 0.000 0.667 46 A CB -0.881 18.265 19.000 0.244 0.000 0.826 46 A HN 0.721 nan 8.150 nan 0.000 0.472 47 L N -1.101 120.155 121.223 0.055 0.000 2.612 47 L HA 0.077 4.417 4.340 -0.000 0.000 0.230 47 L C 1.945 178.739 176.870 -0.127 0.000 1.140 47 L CA 0.555 55.347 54.840 -0.080 0.000 0.896 47 L CB -0.293 41.692 42.059 -0.123 0.000 1.065 47 L HN 0.334 nan 8.230 nan 0.000 0.447 48 E N 1.610 121.762 120.200 -0.081 0.000 2.209 48 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 48 E C -0.566 175.781 176.600 -0.422 0.000 0.993 48 E CA 1.310 57.649 56.400 -0.102 0.000 0.819 48 E CB -0.752 29.030 29.700 0.137 0.000 0.745 48 E HN 0.344 nan 8.360 nan 0.000 0.477 49 P HA -0.177 nan 4.420 nan 0.000 0.213 49 P C 1.537 178.504 177.300 -0.554 0.000 1.170 49 P CA 1.193 63.743 63.100 -0.918 0.000 0.893 49 P CB -0.099 31.189 31.700 -0.687 0.000 0.784 50 L N -0.272 120.702 121.223 -0.414 0.000 1.963 50 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 50 L C 3.051 179.745 176.870 -0.294 0.000 1.076 50 L CA 2.026 56.645 54.840 -0.368 0.000 0.772 50 L CB -1.010 40.873 42.059 -0.294 0.000 0.892 50 L HN -0.123 nan 8.230 nan 0.000 0.435 51 R N -0.257 120.113 120.500 -0.217 0.000 2.185 51 R HA -0.202 4.138 4.340 -0.000 0.000 0.247 51 R C 1.986 178.198 176.300 -0.147 0.000 1.159 51 R CA 1.316 57.331 56.100 -0.143 0.000 0.988 51 R CB -0.517 29.729 30.300 -0.090 0.000 0.871 51 R HN 0.440 nan 8.270 nan 0.000 0.458 52 A N 0.161 122.855 122.820 -0.211 0.000 2.251 52 A HA 0.089 4.409 4.320 -0.000 0.000 0.209 52 A C 1.219 178.665 177.584 -0.231 0.000 1.187 52 A CA 0.400 52.335 52.037 -0.171 0.000 0.823 52 A CB 0.573 19.474 19.000 -0.167 0.000 0.846 52 A HN 0.114 nan 8.150 nan 0.000 0.486 53 V N -0.826 118.902 119.914 -0.310 0.000 3.111 53 V HA 0.155 4.275 4.120 -0.000 0.000 0.343 53 V C 0.023 175.952 176.094 -0.276 0.000 1.417 53 V CA 0.262 62.310 62.300 -0.420 0.000 1.142 53 V CB -0.280 31.073 31.823 -0.782 0.000 1.114 53 V HN 0.450 nan 8.190 nan 0.000 0.520 54 D N 0.201 120.501 120.400 -0.167 0.000 2.880 54 D HA -0.249 4.391 4.640 -0.000 0.000 0.198 54 D C 1.338 177.607 176.300 -0.052 0.000 1.059 54 D CA 1.706 55.657 54.000 -0.082 0.000 1.019 54 D CB -1.051 39.726 40.800 -0.038 0.000 1.112 54 D HN 0.607 nan 8.370 nan 0.000 0.424 55 A N 0.021 122.780 122.820 -0.100 0.000 3.187 55 A HA 0.487 4.807 4.320 -0.000 0.000 0.172 55 A C 1.979 179.547 177.584 -0.027 0.000 1.530 55 A CA 1.718 53.739 52.037 -0.026 0.000 0.741 55 A CB -0.480 18.392 19.000 -0.213 0.000 1.079 55 A HN 0.853 nan 8.150 nan 0.000 0.486 56 L N -3.975 117.204 121.223 -0.074 0.000 3.428 56 L HA -0.258 4.082 4.340 -0.000 0.000 0.267 56 L C 1.532 178.409 176.870 0.011 0.000 4.235 56 L CA 1.840 56.644 54.840 -0.061 0.000 1.105 56 L CB -1.365 40.658 42.059 -0.060 0.000 3.396 56 L HN 0.786 nan 8.230 nan 0.000 0.847 57 G N -0.843 107.978 108.800 0.036 0.000 2.744 57 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.211 57 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.211 57 G C 1.194 176.135 174.900 0.068 0.000 1.146 57 G CA 0.481 45.606 45.100 0.042 0.000 0.787 57 G HN 0.401 nan 8.290 nan 0.000 0.534 58 R N -0.715 119.860 120.500 0.124 0.000 2.280 58 R HA 0.152 4.492 4.340 -0.000 0.000 0.207 58 R C -0.246 176.042 176.300 -0.020 0.000 1.043 58 R CA 0.325 56.472 56.100 0.077 0.000 1.006 58 R CB -0.142 30.236 30.300 0.130 0.000 0.885 58 R HN 0.287 nan 8.270 nan 0.000 0.467 59 F N -1.094 118.807 119.950 -0.082 0.000 2.697 59 F HA 0.438 4.965 4.527 -0.000 0.000 0.386 59 F C 0.216 175.989 175.800 -0.045 0.000 1.154 59 F CA -0.994 56.957 58.000 -0.082 0.000 1.108 59 F CB 0.785 39.712 39.000 -0.121 0.000 1.429 59 F HN -0.171 nan 8.300 nan 0.000 0.509 60 D N -0.795 119.733 120.400 0.214 0.000 2.653 60 D HA 0.590 5.230 4.640 -0.000 0.000 0.258 60 D C -2.065 174.330 176.300 0.157 0.000 1.252 60 D CA -0.371 53.702 54.000 0.122 0.000 0.777 60 D CB 2.321 43.169 40.800 0.079 0.000 1.339 60 D HN 0.720 nan 8.370 nan 0.000 0.422 61 A N 1.674 124.573 122.820 0.132 0.000 2.491 61 A HA 0.465 4.785 4.320 -0.000 0.000 0.293 61 A C -2.051 175.671 177.584 0.230 0.000 1.047 61 A CA -0.657 51.489 52.037 0.182 0.000 0.735 61 A CB 0.905 19.969 19.000 0.106 0.000 1.281 61 A HN 0.416 nan 8.150 nan 0.000 0.398 62 Y N 3.798 124.216 120.300 0.197 0.000 2.341 62 Y HA 0.737 5.287 4.550 -0.000 0.000 0.340 62 Y C -0.676 175.378 175.900 0.257 0.000 0.997 62 Y CA -1.002 57.218 58.100 0.201 0.000 1.149 62 Y CB 0.482 39.070 38.460 0.214 0.000 1.171 62 Y HN 0.565 nan 8.280 nan 0.000 0.494 63 I N 4.892 125.304 120.570 -0.263 0.000 2.740 63 I HA 0.499 4.669 4.170 -0.000 0.000 0.303 63 I C -0.572 175.286 176.117 -0.432 0.000 1.044 63 I CA -0.878 60.253 61.300 -0.282 0.000 1.064 63 I CB 2.554 40.501 38.000 -0.089 0.000 1.249 63 I HN 0.493 nan 8.210 nan 0.000 0.433 64 T N 3.836 118.207 114.554 -0.305 0.000 2.928 64 T HA 0.556 4.906 4.350 -0.000 0.000 0.296 64 T C -0.871 173.752 174.700 -0.128 0.000 1.000 64 T CA -0.563 61.396 62.100 -0.234 0.000 0.989 64 T CB 1.829 70.595 68.868 -0.169 0.000 1.005 64 T HN 0.443 nan 8.240 nan 0.000 0.442 65 V N 1.439 121.291 119.914 -0.103 0.000 2.638 65 V HA 0.880 5.000 4.120 -0.000 0.000 0.306 65 V C -0.674 175.428 176.094 0.013 0.000 1.052 65 V CA -1.026 61.268 62.300 -0.010 0.000 0.885 65 V CB 1.968 33.843 31.823 0.086 0.000 0.999 65 V HN 0.909 nan 8.190 nan 0.000 0.424 66 R N 2.926 123.447 120.500 0.035 0.000 2.584 66 R HA 0.695 5.035 4.340 -0.000 0.000 0.276 66 R C -0.182 176.149 176.300 0.051 0.000 1.046 66 R CA 0.267 56.394 56.100 0.045 0.000 0.906 66 R CB 1.976 32.292 30.300 0.028 0.000 1.215 66 R HN 2.390 nan 8.270 nan 0.000 0.449 67 G N 1.301 110.135 108.800 0.058 0.000 3.019 67 G HA2 0.304 4.264 3.960 -0.000 0.000 0.686 67 G HA3 0.304 4.264 3.960 -0.000 0.000 0.686 67 G C 0.236 175.166 174.900 0.050 0.000 1.056 67 G CA -0.289 44.839 45.100 0.047 0.000 0.774 67 G HN 1.441 nan 8.290 nan 0.000 0.583 68 G N 0.524 109.348 108.800 0.041 0.000 2.709 68 G HA2 0.589 4.549 3.960 -0.000 0.000 0.228 68 G HA3 0.589 4.549 3.960 -0.000 0.000 0.228 68 G C 0.963 175.882 174.900 0.032 0.000 1.215 68 G CA 1.013 46.133 45.100 0.033 0.000 1.003 68 G HN 2.933 nan 8.290 nan 0.000 0.584 69 G N -1.139 107.677 108.800 0.027 0.000 2.696 69 G HA2 0.634 4.594 3.960 -0.000 0.000 0.295 69 G HA3 0.634 4.594 3.960 -0.000 0.000 0.295 69 G C 0.427 175.331 174.900 0.006 0.000 1.398 69 G CA 0.605 45.712 45.100 0.012 0.000 0.920 69 G HN 0.733 nan 8.290 nan 0.000 0.492 70 K N 0.245 120.633 120.400 -0.020 0.000 2.117 70 K HA -0.249 4.071 4.320 -0.000 0.000 0.215 70 K C 2.659 179.192 176.600 -0.112 0.000 1.053 70 K CA 2.219 58.475 56.287 -0.052 0.000 0.935 70 K CB -0.123 32.310 32.500 -0.110 0.000 0.719 70 K HN 0.383 nan 8.250 nan 0.000 0.460 71 S N -0.280 115.356 115.700 -0.107 0.000 2.355 71 S HA -0.085 4.385 4.470 -0.000 0.000 0.222 71 S C 2.101 176.645 174.600 -0.093 0.000 1.031 71 S CA 1.394 59.517 58.200 -0.129 0.000 0.993 71 S CB -0.539 62.605 63.200 -0.093 0.000 0.859 71 S HN 0.502 nan 8.310 nan 0.000 0.453 72 G N 1.018 109.791 108.800 -0.046 0.000 2.491 72 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 72 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 72 G C 1.401 176.297 174.900 -0.007 0.000 1.180 72 G CA 1.054 46.141 45.100 -0.021 0.000 0.774 72 G HN 0.641 nan 8.290 nan 0.000 0.562 73 Q N 0.062 119.878 119.800 0.026 0.000 2.029 73 Q HA -0.157 4.183 4.340 -0.000 0.000 0.209 73 Q C 2.652 178.676 176.000 0.039 0.000 0.999 73 Q CA 1.595 57.450 55.803 0.086 0.000 0.857 73 Q CB -0.422 28.451 28.738 0.226 0.000 0.926 73 Q HN 0.537 nan 8.270 nan 0.000 0.415 74 I N 1.538 122.051 120.570 -0.096 0.000 2.113 74 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 74 I C 1.924 178.004 176.117 -0.061 0.000 1.057 74 I CA 1.508 62.685 61.300 -0.206 0.000 1.314 74 I CB -0.622 37.136 38.000 -0.403 0.000 1.022 74 I HN 0.274 nan 8.210 nan 0.000 0.408 75 D N 0.866 121.235 120.400 -0.051 0.000 2.123 75 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 75 D C 2.200 178.506 176.300 0.009 0.000 0.992 75 D CA 1.764 55.756 54.000 -0.015 0.000 0.833 75 D CB -0.098 40.690 40.800 -0.021 0.000 0.954 75 D HN 0.460 nan 8.370 nan 0.000 0.455 76 A N 1.131 123.956 122.820 0.009 0.000 1.855 76 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 76 A C 2.407 179.994 177.584 0.005 0.000 1.191 76 A CA 0.627 52.667 52.037 0.006 0.000 0.613 76 A CB -0.719 18.285 19.000 0.008 0.000 0.829 76 A HN 0.124 nan 8.150 nan 0.000 0.442 77 I N -0.036 120.555 120.570 0.036 0.000 2.113 77 I HA -0.368 3.802 4.170 -0.000 0.000 0.242 77 I C 2.605 178.735 176.117 0.021 0.000 1.064 77 I CA 2.178 63.509 61.300 0.051 0.000 1.320 77 I CB -0.309 37.793 38.000 0.169 0.000 1.028 77 I HN 0.453 nan 8.210 nan 0.000 0.406 78 K N 1.168 121.591 120.400 0.037 0.000 2.113 78 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 78 K C 2.188 178.794 176.600 0.011 0.000 1.047 78 K CA 1.553 57.858 56.287 0.029 0.000 0.928 78 K CB -0.133 32.423 32.500 0.093 0.000 0.716 78 K HN 0.336 nan 8.250 nan 0.000 0.446 79 L N 0.151 121.385 121.223 0.018 0.000 1.973 79 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 79 L C 2.400 179.240 176.870 -0.050 0.000 1.073 79 L CA 1.702 56.547 54.840 0.007 0.000 0.746 79 L CB -1.044 41.016 42.059 0.002 0.000 0.891 79 L HN 0.454 nan 8.230 nan 0.000 0.433 80 G N 0.567 109.314 108.800 -0.088 0.000 2.681 80 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.220 80 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.220 80 G C 1.471 176.288 174.900 -0.139 0.000 1.210 80 G CA 1.584 46.586 45.100 -0.164 0.000 0.783 80 G HN 0.470 nan 8.290 nan 0.000 0.609 81 I N 1.534 122.034 120.570 -0.117 0.000 2.185 81 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 81 I C 3.264 179.293 176.117 -0.146 0.000 1.088 81 I CA 1.254 62.479 61.300 -0.126 0.000 1.347 81 I CB -0.272 37.646 38.000 -0.136 0.000 1.041 81 I HN 0.287 nan 8.210 nan 0.000 0.415 82 A N 0.320 123.056 122.820 -0.140 0.000 1.969 82 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 82 A C 2.394 179.946 177.584 -0.052 0.000 1.169 82 A CA 1.225 53.180 52.037 -0.137 0.000 0.635 82 A CB -0.405 18.543 19.000 -0.087 0.000 0.810 82 A HN 0.307 nan 8.150 nan 0.000 0.445 83 R N -0.691 119.783 120.500 -0.043 0.000 2.056 83 R HA 0.019 4.359 4.340 -0.000 0.000 0.227 83 R C 2.604 178.912 176.300 0.013 0.000 1.149 83 R CA 1.169 57.259 56.100 -0.016 0.000 0.937 83 R CB -0.497 29.772 30.300 -0.050 0.000 0.835 83 R HN 0.452 nan 8.270 nan 0.000 0.430 84 A N 1.218 124.035 122.820 -0.005 0.000 1.917 84 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 84 A C 2.027 179.665 177.584 0.090 0.000 1.182 84 A CA 1.312 53.404 52.037 0.091 0.000 0.633 84 A CB -0.638 18.424 19.000 0.103 0.000 0.819 84 A HN 0.270 nan 8.150 nan 0.000 0.448 85 L N -0.468 120.757 121.223 0.003 0.000 2.349 85 L HA -0.092 4.248 4.340 -0.000 0.000 0.220 85 L C 2.075 179.055 176.870 0.184 0.000 1.130 85 L CA 1.432 56.269 54.840 -0.007 0.000 0.791 85 L CB -0.177 41.799 42.059 -0.138 0.000 0.918 85 L HN 0.176 nan 8.230 nan 0.000 0.444 86 V N -1.698 118.286 119.914 0.117 0.000 2.949 86 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 86 V C 2.253 178.376 176.094 0.048 0.000 1.086 86 V CA 1.125 63.488 62.300 0.105 0.000 1.097 86 V CB 0.204 32.080 31.823 0.088 0.000 0.762 86 V HN 0.506 nan 8.190 nan 0.000 0.470 87 Q N -0.166 119.693 119.800 0.099 0.000 2.084 87 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 87 Q C 2.200 178.277 176.000 0.128 0.000 0.978 87 Q CA 2.362 58.260 55.803 0.158 0.000 0.844 87 Q CB -0.341 28.566 28.738 0.280 0.000 0.898 87 Q HN 0.756 nan 8.270 nan 0.000 0.426 88 Y N 0.596 120.770 120.300 -0.211 0.000 2.315 88 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 88 Y C -0.241 175.431 175.900 -0.381 0.000 1.154 88 Y CA 1.474 59.132 58.100 -0.736 0.000 1.229 88 Y CB 0.242 38.094 38.460 -1.013 0.000 0.980 88 Y HN 0.143 nan 8.280 nan 0.000 0.540 89 N N -0.611 117.826 118.700 -0.438 0.000 2.905 89 N HA 0.146 4.886 4.740 -0.000 0.000 0.255 89 N C -2.559 172.762 175.510 -0.315 0.000 1.199 89 N CA -1.563 51.142 53.050 -0.574 0.000 0.911 89 N CB 1.282 39.137 38.487 -1.054 0.000 1.550 89 N HN -0.147 nan 8.380 nan 0.000 0.599 90 P HA -0.017 nan 4.420 nan 0.000 0.225 90 P C -0.206 177.085 177.300 -0.015 0.000 1.148 90 P CA 0.964 64.034 63.100 -0.050 0.000 0.779 90 P CB 0.425 32.105 31.700 -0.035 0.000 0.780 91 D N -1.693 118.673 120.400 -0.055 0.000 2.363 91 D HA -0.052 4.588 4.640 -0.000 0.000 0.226 91 D C 1.705 178.108 176.300 0.171 0.000 1.020 91 D CA 0.514 54.530 54.000 0.026 0.000 0.892 91 D CB -0.592 40.206 40.800 -0.004 0.000 0.900 91 D HN 0.356 nan 8.370 nan 0.000 0.531 92 Y N 0.578 120.877 120.300 -0.002 0.000 2.314 92 Y HA -0.028 4.522 4.550 -0.000 0.000 0.294 92 Y C 2.251 178.153 175.900 0.004 0.000 1.119 92 Y CA 0.040 58.140 58.100 -0.001 0.000 1.179 92 Y CB 0.223 38.679 38.460 -0.008 0.000 1.025 92 Y HN -0.113 nan 8.280 nan 0.000 0.541 93 R N 0.880 121.485 120.500 0.175 0.000 2.143 93 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 93 R C 1.748 178.101 176.300 0.087 0.000 1.126 93 R CA 1.389 57.553 56.100 0.106 0.000 0.927 93 R CB -0.899 29.445 30.300 0.075 0.000 0.860 93 R HN 0.140 nan 8.270 nan 0.000 0.433 94 A N 0.970 123.837 122.820 0.079 0.000 2.558 94 A HA -0.057 4.263 4.320 -0.000 0.000 0.235 94 A C 1.129 178.748 177.584 0.059 0.000 1.677 94 A CA 0.842 52.914 52.037 0.060 0.000 1.531 94 A CB -0.454 18.577 19.000 0.051 0.000 0.841 94 A HN 0.444 nan 8.150 nan 0.000 0.631 95 K N -1.654 118.781 120.400 0.058 0.000 2.353 95 K HA 0.125 4.445 4.320 -0.000 0.000 0.168 95 K C -0.007 176.626 176.600 0.055 0.000 1.921 95 K CA 0.064 56.373 56.287 0.037 0.000 1.081 95 K CB 0.052 32.556 32.500 0.007 0.000 1.821 95 K HN 0.326 nan 8.250 nan 0.000 0.527 96 L N 1.342 122.616 121.223 0.085 0.000 2.609 96 L HA 0.298 4.638 4.340 -0.000 0.000 0.230 96 L C 1.856 178.826 176.870 0.166 0.000 1.064 96 L CA 0.774 55.724 54.840 0.183 0.000 0.873 96 L CB -0.057 42.084 42.059 0.137 0.000 1.139 96 L HN 0.029 nan 8.230 nan 0.000 0.490 97 K N 0.677 121.132 120.400 0.092 0.000 2.057 97 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 97 K C -0.575 176.038 176.600 0.022 0.000 1.049 97 K CA 1.453 57.772 56.287 0.053 0.000 0.931 97 K CB -0.631 31.893 32.500 0.040 0.000 0.714 97 K HN 0.188 nan 8.250 nan 0.000 0.440 98 P HA -0.125 nan 4.420 nan 0.000 0.220 98 P C 0.601 177.873 177.300 -0.045 0.000 1.148 98 P CA 0.866 63.962 63.100 -0.005 0.000 0.803 98 P CB 0.209 31.914 31.700 0.008 0.000 0.782 99 L N -2.619 118.572 121.223 -0.053 0.000 2.607 99 L HA 0.298 4.638 4.340 -0.000 0.000 0.228 99 L C 1.668 178.270 176.870 -0.446 0.000 1.123 99 L CA 1.051 55.752 54.840 -0.231 0.000 0.890 99 L CB -1.228 40.719 42.059 -0.187 0.000 1.103 99 L HN 0.143 nan 8.230 nan 0.000 0.468 100 G N 0.520 109.193 108.800 -0.212 0.000 3.127 100 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.280 100 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.280 100 G C 0.818 175.685 174.900 -0.055 0.000 1.491 100 G CA 0.209 45.199 45.100 -0.184 0.000 1.029 100 G HN 0.214 nan 8.290 nan 0.000 0.582 101 F N -0.495 119.438 119.950 -0.029 0.000 2.585 101 F HA -0.349 4.178 4.527 -0.000 0.000 0.662 101 F C 1.640 177.422 175.800 -0.030 0.000 0.487 101 F CA 2.439 60.419 58.000 -0.034 0.000 0.675 101 F CB -1.332 37.644 39.000 -0.041 0.000 1.591 101 F HN 0.824 nan 8.300 nan 0.000 0.259 102 L N 0.202 121.536 121.223 0.185 0.000 2.399 102 L HA 0.549 4.889 4.340 -0.000 0.000 0.257 102 L C -0.714 176.186 176.870 0.051 0.000 1.236 102 L CA 0.187 55.081 54.840 0.091 0.000 1.144 102 L CB 0.152 42.257 42.059 0.077 0.000 1.379 102 L HN 0.209 nan 8.230 nan 0.000 0.414 103 T N 0.583 115.159 114.554 0.036 0.000 3.424 103 T HA 0.157 4.507 4.350 -0.000 0.000 0.293 103 T C -0.163 174.540 174.700 0.004 0.000 0.788 103 T CA -0.648 61.459 62.100 0.011 0.000 1.337 103 T CB 0.450 69.314 68.868 -0.008 0.000 0.948 103 T HN 0.460 nan 8.240 nan 0.000 0.534 104 R N 2.589 123.092 120.500 0.005 0.000 2.538 104 R HA -0.057 4.283 4.340 -0.000 0.000 0.273 104 R C -0.194 176.104 176.300 -0.005 0.000 0.967 104 R CA 0.442 56.543 56.100 0.001 0.000 1.101 104 R CB 0.214 30.514 30.300 0.000 0.000 0.908 104 R HN 0.604 nan 8.270 nan 0.000 0.411 105 D N 3.115 123.510 120.400 -0.007 0.000 2.380 105 D HA 0.148 4.788 4.640 -0.000 0.000 0.230 105 D C 0.673 176.967 176.300 -0.010 0.000 1.154 105 D CA 0.187 54.180 54.000 -0.012 0.000 0.859 105 D CB 1.247 42.037 40.800 -0.016 0.000 1.045 105 D HN 0.542 nan 8.370 nan 0.000 0.495 106 A N 5.712 128.526 122.820 -0.010 0.000 1.917 106 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 106 A C 1.222 178.801 177.584 -0.008 0.000 1.182 106 A CA 0.731 52.763 52.037 -0.008 0.000 0.633 106 A CB -0.251 18.744 19.000 -0.008 0.000 0.819 106 A HN 0.653 nan 8.150 nan 0.000 0.448 107 R N -0.129 120.364 120.500 -0.012 0.000 2.912 107 R HA 0.061 4.401 4.340 -0.000 0.000 0.308 107 R C -1.150 175.144 176.300 -0.009 0.000 0.787 107 R CA 0.547 56.640 56.100 -0.012 0.000 1.117 107 R CB -0.480 29.811 30.300 -0.015 0.000 0.893 107 R HN 0.220 nan 8.270 nan 0.000 0.401 108 V N 3.495 123.405 119.914 -0.007 0.000 2.888 108 V HA 0.093 4.213 4.120 -0.000 0.000 0.309 108 V C 0.153 176.244 176.094 -0.005 0.000 1.114 108 V CA -1.045 61.252 62.300 -0.005 0.000 0.940 108 V CB 2.454 34.276 31.823 -0.002 0.000 1.021 108 V HN 0.446 nan 8.190 nan 0.000 0.426 109 V N 3.145 123.058 119.914 -0.003 0.000 2.644 109 V HA -0.061 4.059 4.120 -0.000 0.000 0.303 109 V C 0.781 176.874 176.094 -0.002 0.000 1.058 109 V CA 0.656 62.955 62.300 -0.002 0.000 1.228 109 V CB 0.097 31.920 31.823 0.001 0.000 0.861 109 V HN 0.971 nan 8.190 nan 0.000 0.484 110 E N 5.850 126.048 120.200 -0.004 0.000 2.354 110 E HA 0.185 4.535 4.350 -0.000 0.000 0.269 110 E C 0.563 177.161 176.600 -0.003 0.000 1.036 110 E CA -0.755 55.642 56.400 -0.005 0.000 0.876 110 E CB 0.649 30.344 29.700 -0.009 0.000 1.009 110 E HN 0.654 nan 8.360 nan 0.000 0.416 111 R N 3.441 123.939 120.500 -0.004 0.000 2.738 111 R HA 0.013 4.353 4.340 -0.000 0.000 0.268 111 R C -0.166 176.132 176.300 -0.004 0.000 1.062 111 R CA -0.123 55.977 56.100 -0.000 0.000 1.158 111 R CB 0.639 30.939 30.300 0.000 0.000 1.046 111 R HN 0.439 nan 8.270 nan 0.000 0.493 112 K N 3.405 123.808 120.400 0.006 0.000 2.285 112 K HA 0.104 4.424 4.320 -0.000 0.000 0.286 112 K C -0.925 175.673 176.600 -0.003 0.000 1.072 112 K CA -0.415 55.877 56.287 0.008 0.000 0.913 112 K CB 0.702 33.218 32.500 0.027 0.000 1.067 112 K HN 0.349 nan 8.250 nan 0.000 0.479 113 K N 2.726 123.096 120.400 -0.050 0.000 2.090 113 K HA 0.174 4.494 4.320 -0.000 0.000 0.250 113 K C -0.421 176.118 176.600 -0.102 0.000 1.004 113 K CA -0.279 55.923 56.287 -0.141 0.000 0.919 113 K CB 0.158 32.517 32.500 -0.236 0.000 1.045 113 K HN 0.400 nan 8.250 nan 0.000 0.471 114 Y N -1.808 118.481 120.300 -0.018 0.000 2.316 114 Y HA 0.469 5.019 4.550 -0.000 0.000 0.324 114 Y C 1.211 177.083 175.900 -0.047 0.000 1.267 114 Y CA -1.240 56.842 58.100 -0.030 0.000 1.311 114 Y CB 0.216 38.660 38.460 -0.026 0.000 1.267 114 Y HN 0.689 nan 8.280 nan 0.000 0.516 115 G N 1.557 110.440 108.800 0.140 0.000 2.249 115 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.273 115 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.273 115 G C -0.271 174.588 174.900 -0.067 0.000 1.036 115 G CA 0.229 45.345 45.100 0.026 0.000 0.824 115 G HN 0.500 nan 8.290 nan 0.000 0.504 116 K N -0.289 120.061 120.400 -0.083 0.000 3.098 116 K HA 0.209 4.529 4.320 -0.000 0.000 0.204 116 K C 1.074 177.670 176.600 -0.007 0.000 1.210 116 K CA -0.594 55.652 56.287 -0.068 0.000 0.899 116 K CB -0.123 32.340 32.500 -0.062 0.000 1.176 116 K HN 0.287 nan 8.250 nan 0.000 0.585 117 H N 1.501 120.584 119.070 0.022 0.000 1.583 117 H HA -0.260 4.296 4.556 -0.000 0.000 0.120 117 H C 0.039 175.375 175.328 0.014 0.000 1.191 117 H CA 1.872 57.933 56.048 0.020 0.000 1.833 117 H CB 0.176 29.949 29.762 0.018 0.000 2.184 117 H HN 0.239 nan 8.280 nan 0.000 0.929 118 K N 0.625 121.123 120.400 0.162 0.000 2.901 118 K HA 0.473 4.793 4.320 -0.000 0.000 0.199 118 K C 0.601 177.226 176.600 0.042 0.000 1.140 118 K CA 0.378 56.712 56.287 0.079 0.000 1.030 118 K CB 1.372 33.906 32.500 0.057 0.000 1.437 118 K HN 0.481 nan 8.250 nan 0.000 0.552 119 A N 1.091 123.926 122.820 0.025 0.000 5.167 119 A HA -0.377 3.943 4.320 -0.000 0.000 0.301 119 A C 1.527 179.106 177.584 -0.008 0.000 2.015 119 A CA 1.440 53.474 52.037 -0.006 0.000 0.715 119 A CB -1.068 17.930 19.000 -0.005 0.000 1.256 119 A HN 0.629 nan 8.150 nan 0.000 0.360 120 R N -0.160 120.336 120.500 -0.006 0.000 2.096 120 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 120 R C 1.229 177.539 176.300 0.016 0.000 1.139 120 R CA 1.215 57.313 56.100 -0.004 0.000 0.952 120 R CB -0.398 29.901 30.300 -0.003 0.000 0.854 120 R HN 0.582 nan 8.270 nan 0.000 0.436 121 R N 2.287 122.809 120.500 0.036 0.000 2.638 121 R HA -0.001 4.339 4.340 -0.000 0.000 0.351 121 R C -0.898 175.459 176.300 0.095 0.000 0.871 121 R CA 0.271 56.411 56.100 0.066 0.000 1.091 121 R CB -0.300 30.047 30.300 0.078 0.000 0.900 121 R HN 0.194 nan 8.270 nan 0.000 0.405 122 A N 7.919 130.789 122.820 0.084 0.000 2.327 122 A HA 0.502 4.822 4.320 -0.000 0.000 0.283 122 A C -1.916 175.758 177.584 0.150 0.000 1.127 122 A CA -1.417 50.665 52.037 0.075 0.000 0.810 122 A CB 0.352 19.383 19.000 0.051 0.000 1.066 122 A HN 0.571 nan 8.150 nan 0.000 0.492 123 P HA 0.004 nan 4.420 nan 0.000 0.269 123 P C -0.606 176.817 177.300 0.206 0.000 1.217 123 P CA -0.063 63.151 63.100 0.190 0.000 0.783 123 P CB 0.501 32.173 31.700 -0.045 0.000 0.898 124 Q N 1.581 121.508 119.800 0.212 0.000 2.260 124 Q HA 0.320 4.660 4.340 -0.000 0.000 0.242 124 Q C -1.080 175.055 176.000 0.224 0.000 0.932 124 Q CA -0.586 55.322 55.803 0.174 0.000 0.891 124 Q CB 0.606 29.388 28.738 0.074 0.000 1.222 124 Q HN 0.580 nan 8.270 nan 0.000 0.453 125 Y N -0.913 119.404 120.300 0.028 0.000 2.669 125 Y HA 0.757 5.307 4.550 -0.000 0.000 0.335 125 Y C -1.168 174.741 175.900 0.015 0.000 1.116 125 Y CA -0.924 57.188 58.100 0.020 0.000 1.081 125 Y CB 1.205 39.674 38.460 0.015 0.000 1.297 125 Y HN 0.660 nan 8.280 nan 0.000 0.484 126 S N 0.201 115.979 115.700 0.129 0.000 2.667 126 S HA 0.641 5.111 4.470 -0.000 0.000 0.292 126 S C -1.075 173.608 174.600 0.139 0.000 1.126 126 S CA -1.018 57.189 58.200 0.012 0.000 0.881 126 S CB 1.668 64.874 63.200 0.010 0.000 1.132 126 S HN 0.987 nan 8.310 nan 0.000 0.492 127 K N 0.049 120.486 120.400 0.062 0.000 6.088 127 K HA -0.168 4.152 4.320 -0.000 0.000 0.624 127 K C -0.520 176.164 176.600 0.141 0.000 1.685 127 K CA 1.231 57.565 56.287 0.079 0.000 1.516 127 K CB -1.022 31.517 32.500 0.065 0.000 1.815 127 K HN 0.889 nan 8.250 nan 0.000 0.319 128 R N 0.000 120.576 120.500 0.126 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.191 56.100 0.151 0.000 0.921 128 R CB 0.000 30.492 30.300 0.321 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535