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 3ohy_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 0.000 176.571 176.600 -0.048 0.000 1.382 2 E CA 0.000 56.426 56.400 0.043 0.000 0.976 2 E CB 0.000 29.734 29.700 0.057 0.000 0.812 3 Q N 1.312 121.164 119.800 0.088 0.000 2.348 3 Q HA 0.443 4.783 4.340 -0.000 0.000 0.265 3 Q C -1.470 174.756 176.000 0.378 0.000 0.998 3 Q CA -0.781 55.096 55.803 0.124 0.000 0.831 3 Q CB 1.283 30.048 28.738 0.044 0.000 1.251 3 Q HN 0.153 nan 8.270 nan 0.000 0.456 4 Y N 2.397 122.665 120.300 -0.053 0.000 2.454 4 Y HA 0.229 4.779 4.550 -0.000 0.000 0.345 4 Y C -0.704 175.351 175.900 0.258 0.000 0.970 4 Y CA -1.789 56.238 58.100 -0.123 0.000 1.204 4 Y CB -0.041 38.157 38.460 -0.436 0.000 1.122 4 Y HN 0.633 nan 8.280 nan 0.000 0.514 5 Y N 1.880 122.447 120.300 0.445 0.000 2.323 5 Y HA 0.735 5.285 4.550 -0.000 0.000 0.331 5 Y C 0.194 176.175 175.900 0.135 0.000 1.092 5 Y CA -0.569 57.690 58.100 0.266 0.000 1.150 5 Y CB 1.456 40.115 38.460 0.332 0.000 1.200 5 Y HN 0.676 nan 8.280 nan 0.000 0.472 6 G N 2.693 110.969 108.800 -0.873 0.000 2.662 6 G HA2 0.382 4.342 3.960 -0.000 0.000 0.302 6 G HA3 0.382 4.342 3.960 -0.000 0.000 0.302 6 G C -1.485 172.844 174.900 -0.953 0.000 1.389 6 G CA -0.881 43.819 45.100 -0.666 0.000 0.998 6 G HN 0.544 nan 8.290 nan 0.000 0.502 7 T N 1.616 115.863 114.554 -0.512 0.000 2.739 7 T HA 0.518 4.868 4.350 -0.000 0.000 0.298 7 T C 0.843 175.434 174.700 -0.181 0.000 0.929 7 T CA 0.047 61.978 62.100 -0.281 0.000 1.014 7 T CB 0.987 69.832 68.868 -0.039 0.000 0.914 7 T HN 0.720 nan 8.240 nan 0.000 0.509 8 G N 2.472 111.165 108.800 -0.178 0.000 2.425 8 G HA2 0.664 4.624 3.960 -0.000 0.000 0.302 8 G HA3 0.664 4.624 3.960 -0.000 0.000 0.302 8 G C -0.507 174.360 174.900 -0.054 0.000 1.159 8 G CA -0.684 44.349 45.100 -0.112 0.000 0.865 8 G HN 0.676 nan 8.290 nan 0.000 0.515 9 R N 0.770 121.248 120.500 -0.037 0.000 3.070 9 R HA 0.337 4.677 4.340 -0.000 0.000 0.249 9 R C -1.660 174.633 176.300 -0.011 0.000 1.124 9 R CA -0.722 55.369 56.100 -0.015 0.000 1.111 9 R CB 1.085 31.381 30.300 -0.007 0.000 1.268 9 R HN 0.611 nan 8.270 nan 0.000 0.466 10 R N 3.782 124.279 120.500 -0.005 0.000 3.008 10 R HA 0.083 4.423 4.340 -0.000 0.000 0.284 10 R C -1.244 175.056 176.300 -0.000 0.000 1.187 10 R CA -0.442 55.656 56.100 -0.004 0.000 1.139 10 R CB 1.289 31.584 30.300 -0.009 0.000 1.273 10 R HN 0.840 nan 8.270 nan 0.000 0.410 11 K N 2.856 123.257 120.400 0.002 0.000 3.125 11 K HA -0.182 4.138 4.320 -0.000 0.000 0.268 11 K C -0.791 175.813 176.600 0.006 0.000 1.078 11 K CA 1.508 57.797 56.287 0.003 0.000 0.775 11 K CB -0.501 31.999 32.500 0.000 0.000 1.253 11 K HN 0.800 nan 8.250 nan 0.000 0.486 12 E N -3.102 117.103 120.200 0.008 0.000 2.264 12 E HA -0.200 4.150 4.350 -0.000 0.000 0.223 12 E C -0.949 175.661 176.600 0.017 0.000 1.220 12 E CA 1.290 57.697 56.400 0.012 0.000 0.692 12 E CB -1.665 28.043 29.700 0.012 0.000 1.203 12 E HN 0.739 nan 8.360 nan 0.000 0.384 13 A N -0.039 122.790 122.820 0.016 0.000 2.541 13 A HA 0.535 4.855 4.320 -0.000 0.000 0.285 13 A C -0.511 177.083 177.584 0.018 0.000 1.058 13 A CA -0.448 51.602 52.037 0.022 0.000 0.886 13 A CB 1.247 20.259 19.000 0.021 0.000 1.411 13 A HN 0.046 nan 8.150 nan 0.000 0.403 14 V N 1.265 121.193 119.914 0.023 0.000 2.459 14 V HA 0.844 4.964 4.120 -0.000 0.000 0.295 14 V C 0.456 176.559 176.094 0.015 0.000 1.029 14 V CA -0.088 62.223 62.300 0.017 0.000 0.874 14 V CB 1.585 33.423 31.823 0.026 0.000 0.985 14 V HN 1.452 nan 8.190 nan 0.000 0.438 15 A N 5.016 127.830 122.820 -0.010 0.000 2.335 15 A HA 0.743 5.063 4.320 -0.000 0.000 0.304 15 A C -0.288 177.245 177.584 -0.084 0.000 1.118 15 A CA -0.819 51.197 52.037 -0.035 0.000 0.757 15 A CB 0.999 19.977 19.000 -0.037 0.000 1.188 15 A HN 0.829 nan 8.150 nan 0.000 0.460 16 R N 1.740 122.192 120.500 -0.079 0.000 2.202 16 R HA 0.482 4.822 4.340 -0.000 0.000 0.334 16 R C -0.978 175.086 176.300 -0.393 0.000 1.036 16 R CA -0.370 55.673 56.100 -0.094 0.000 0.878 16 R CB 1.367 31.635 30.300 -0.053 0.000 1.067 16 R HN 0.415 nan 8.270 nan 0.000 0.457 17 V N 5.115 124.709 119.914 -0.534 0.000 2.435 17 V HA 0.426 4.546 4.120 -0.000 0.000 0.290 17 V C -0.447 175.421 176.094 -0.376 0.000 1.030 17 V CA -0.477 61.565 62.300 -0.430 0.000 0.881 17 V CB 1.096 32.725 31.823 -0.323 0.000 0.983 17 V HN 0.591 nan 8.190 nan 0.000 0.445 18 F N 4.937 124.965 119.950 0.130 0.000 2.518 18 F HA 0.600 5.127 4.527 -0.000 0.000 0.323 18 F C -0.221 175.634 175.800 0.091 0.000 1.129 18 F CA -0.762 57.352 58.000 0.189 0.000 0.920 18 F CB 1.756 40.930 39.000 0.290 0.000 1.160 18 F HN 0.174 nan 8.300 nan 0.000 0.440 19 L N 4.583 125.947 121.223 0.234 0.000 2.298 19 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 19 L C -0.565 176.218 176.870 -0.144 0.000 1.013 19 L CA -0.768 54.099 54.840 0.046 0.000 0.824 19 L CB 1.519 43.568 42.059 -0.017 0.000 1.221 19 L HN 0.511 nan 8.230 nan 0.000 0.418 20 R N 3.830 124.275 120.500 -0.092 0.000 2.387 20 R HA 0.455 4.795 4.340 -0.000 0.000 0.314 20 R C -2.535 173.621 176.300 -0.240 0.000 0.958 20 R CA -1.985 53.999 56.100 -0.195 0.000 0.846 20 R CB 1.277 31.510 30.300 -0.111 0.000 1.147 20 R HN 0.191 nan 8.270 nan 0.000 0.447 21 P HA 0.162 nan 4.420 nan 0.000 0.262 21 P C -0.088 177.055 177.300 -0.261 0.000 1.182 21 P CA 0.492 63.344 63.100 -0.414 0.000 0.761 21 P CB 0.925 32.412 31.700 -0.354 0.000 0.795 22 G N 2.434 111.081 108.800 -0.255 0.000 2.513 22 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.182 22 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.182 22 G C 0.372 175.201 174.900 -0.119 0.000 1.190 22 G CA -0.320 44.688 45.100 -0.154 0.000 0.987 22 G HN 0.405 nan 8.290 nan 0.000 0.479 23 N N -0.019 118.639 118.700 -0.070 0.000 2.006 23 N HA 0.260 5.000 4.740 -0.000 0.000 0.193 23 N C 1.603 177.096 175.510 -0.028 0.000 1.090 23 N CA 2.358 55.383 53.050 -0.041 0.000 0.883 23 N CB -0.103 38.372 38.487 -0.020 0.000 1.063 23 N HN 1.298 nan 8.380 nan 0.000 0.430 24 G N -0.927 107.870 108.800 -0.004 0.000 4.616 24 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.214 24 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.214 24 G C -0.677 174.239 174.900 0.026 0.000 0.653 24 G CA -0.423 44.687 45.100 0.017 0.000 0.816 24 G HN 0.379 nan 8.290 nan 0.000 0.601 25 K N 0.649 121.066 120.400 0.029 0.000 2.455 25 K HA 0.473 4.793 4.320 -0.000 0.000 0.269 25 K C -0.616 176.009 176.600 0.043 0.000 0.972 25 K CA 0.040 56.356 56.287 0.048 0.000 0.938 25 K CB 1.328 33.857 32.500 0.047 0.000 0.931 25 K HN 0.034 nan 8.250 nan 0.000 0.507 26 V N 1.123 121.076 119.914 0.065 0.000 2.888 26 V HA 0.356 4.476 4.120 -0.000 0.000 0.309 26 V C -0.821 175.345 176.094 0.121 0.000 1.114 26 V CA -0.882 61.432 62.300 0.023 0.000 0.940 26 V CB 2.435 34.134 31.823 -0.207 0.000 1.021 26 V HN 1.015 nan 8.190 nan 0.000 0.426 27 T N 2.584 117.193 114.554 0.092 0.000 2.900 27 T HA 0.730 5.080 4.350 -0.000 0.000 0.295 27 T C -1.115 173.571 174.700 -0.024 0.000 1.044 27 T CA -0.537 61.618 62.100 0.091 0.000 0.995 27 T CB 2.029 71.006 68.868 0.181 0.000 1.072 27 T HN 0.417 nan 8.240 nan 0.000 0.473 28 V N 3.433 123.308 119.914 -0.065 0.000 2.524 28 V HA 0.418 4.538 4.120 -0.000 0.000 0.297 28 V C -0.282 175.605 176.094 -0.345 0.000 1.035 28 V CA -1.044 61.157 62.300 -0.165 0.000 0.867 28 V CB 1.379 33.187 31.823 -0.026 0.000 1.004 28 V HN 0.989 nan 8.190 nan 0.000 0.426 29 N N 3.827 122.339 118.700 -0.313 0.000 2.696 29 N HA -0.176 4.564 4.740 -0.000 0.000 0.256 29 N C 1.030 176.421 175.510 -0.198 0.000 1.031 29 N CA 1.694 54.580 53.050 -0.273 0.000 0.730 29 N CB -0.805 37.454 38.487 -0.381 0.000 0.894 29 N HN 1.632 nan 8.380 nan 0.000 0.544 30 G N -0.621 108.142 108.800 -0.061 0.000 2.305 30 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.287 30 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.287 30 G C -0.178 174.705 174.900 -0.029 0.000 1.036 30 G CA 0.842 45.959 45.100 0.029 0.000 0.887 30 G HN 0.702 nan 8.290 nan 0.000 0.505 31 Q N -0.866 118.895 119.800 -0.066 0.000 2.435 31 Q HA 0.232 4.572 4.340 -0.000 0.000 0.282 31 Q C -0.978 175.012 176.000 -0.017 0.000 1.020 31 Q CA -0.944 54.821 55.803 -0.063 0.000 0.820 31 Q CB 1.617 30.272 28.738 -0.139 0.000 1.436 31 Q HN 0.296 nan 8.270 nan 0.000 0.395 32 D N 1.029 121.441 120.400 0.020 0.000 2.478 32 D HA -0.073 4.567 4.640 -0.000 0.000 0.234 32 D C 0.487 176.834 176.300 0.078 0.000 1.154 32 D CA 0.432 54.471 54.000 0.065 0.000 0.874 32 D CB 0.614 41.446 40.800 0.054 0.000 1.198 32 D HN 0.437 nan 8.370 nan 0.000 0.455 33 F N 3.963 123.905 119.950 -0.014 0.000 2.084 33 F HA -0.133 4.394 4.527 -0.000 0.000 0.296 33 F C 1.710 177.522 175.800 0.021 0.000 1.111 33 F CA 1.308 59.302 58.000 -0.010 0.000 1.224 33 F CB -0.320 38.719 39.000 0.066 0.000 0.991 33 F HN 0.389 nan 8.300 nan 0.000 0.471 34 N N 0.015 118.712 118.700 -0.006 0.000 2.575 34 N HA -0.072 4.668 4.740 -0.000 0.000 0.192 34 N C 1.417 176.879 175.510 -0.080 0.000 1.200 34 N CA 0.696 53.694 53.050 -0.087 0.000 0.897 34 N CB -0.099 38.412 38.487 0.039 0.000 0.990 34 N HN 0.579 nan 8.380 nan 0.000 0.449 35 E N -1.133 119.020 120.200 -0.079 0.000 2.391 35 E HA -0.041 4.309 4.350 -0.000 0.000 0.206 35 E C 0.988 177.556 176.600 -0.053 0.000 0.851 35 E CA -0.042 56.332 56.400 -0.044 0.000 1.059 35 E CB 0.011 29.707 29.700 -0.006 0.000 1.065 35 E HN 0.360 nan 8.360 nan 0.000 0.512 36 Y N 0.077 120.199 120.300 -0.298 0.000 2.337 36 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 36 Y C 0.474 176.163 175.900 -0.353 0.000 1.123 36 Y CA 0.977 58.843 58.100 -0.390 0.000 1.201 36 Y CB 0.181 38.283 38.460 -0.597 0.000 1.011 36 Y HN -0.055 nan 8.280 nan 0.000 0.545 37 F N 1.775 121.519 119.950 -0.344 0.000 2.975 37 F HA 0.252 4.779 4.527 -0.000 0.000 0.311 37 F C 0.544 176.171 175.800 -0.288 0.000 1.239 37 F CA -0.601 57.142 58.000 -0.428 0.000 1.282 37 F CB -0.199 38.496 39.000 -0.509 0.000 1.071 37 F HN -0.053 nan 8.300 nan 0.000 0.516 38 Q N 0.572 120.329 119.800 -0.073 0.000 2.288 38 Q HA 0.401 4.741 4.340 -0.000 0.000 0.254 38 Q C 1.172 177.145 176.000 -0.045 0.000 0.932 38 Q CA 0.835 56.605 55.803 -0.055 0.000 0.902 38 Q CB 1.360 30.071 28.738 -0.045 0.000 1.203 38 Q HN 0.700 nan 8.270 nan 0.000 0.415 39 G N 3.257 112.034 108.800 -0.038 0.000 2.253 39 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 39 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 39 G C -0.014 174.861 174.900 -0.041 0.000 0.998 39 G CA 0.211 45.291 45.100 -0.034 0.000 0.621 39 G HN 0.559 nan 8.290 nan 0.000 0.524 40 L N 1.862 123.052 121.223 -0.054 0.000 2.283 40 L HA 0.364 4.704 4.340 -0.000 0.000 0.287 40 L C 1.727 178.557 176.870 -0.068 0.000 1.073 40 L CA -0.774 54.023 54.840 -0.071 0.000 0.822 40 L CB 1.504 43.498 42.059 -0.109 0.000 1.186 40 L HN -0.037 nan 8.230 nan 0.000 0.436 41 V N 2.549 122.432 119.914 -0.051 0.000 3.510 41 V HA -0.068 4.052 4.120 -0.000 0.000 0.270 41 V C 2.071 178.141 176.094 -0.041 0.000 1.201 41 V CA 0.973 63.251 62.300 -0.036 0.000 1.166 41 V CB -0.818 30.991 31.823 -0.024 0.000 0.825 41 V HN 0.782 nan 8.190 nan 0.000 0.484 42 R N 0.240 120.699 120.500 -0.068 0.000 2.265 42 R HA 0.191 4.531 4.340 -0.000 0.000 0.194 42 R C 2.285 178.527 176.300 -0.098 0.000 0.931 42 R CA 0.823 56.879 56.100 -0.074 0.000 1.032 42 R CB -0.127 30.118 30.300 -0.092 0.000 0.980 42 R HN 0.440 nan 8.270 nan 0.000 0.497 43 A N 0.842 123.582 122.820 -0.135 0.000 1.881 43 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 43 A C 1.890 179.477 177.584 0.005 0.000 1.215 43 A CA 2.192 54.123 52.037 -0.176 0.000 0.648 43 A CB -0.953 17.941 19.000 -0.176 0.000 0.832 43 A HN 0.280 nan 8.150 nan 0.000 0.455 44 V N -3.220 116.723 119.914 0.048 0.000 3.592 44 V HA 0.398 4.517 4.120 -0.000 0.000 0.272 44 V C 1.890 178.042 176.094 0.097 0.000 1.228 44 V CA 1.110 63.490 62.300 0.134 0.000 1.173 44 V CB -1.216 30.669 31.823 0.103 0.000 0.873 44 V HN 0.574 nan 8.190 nan 0.000 0.476 45 A N 0.444 123.297 122.820 0.055 0.000 2.081 45 A HA 0.498 4.818 4.320 -0.000 0.000 0.214 45 A C 2.319 179.919 177.584 0.026 0.000 1.158 45 A CA 1.111 53.171 52.037 0.040 0.000 0.724 45 A CB -0.377 18.633 19.000 0.017 0.000 0.826 45 A HN 0.848 nan 8.150 nan 0.000 0.463 46 A N -0.629 122.208 122.820 0.029 0.000 2.066 46 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 46 A C 1.262 178.799 177.584 -0.077 0.000 1.157 46 A CA 0.834 52.856 52.037 -0.024 0.000 0.670 46 A CB -0.307 18.705 19.000 0.021 0.000 0.804 46 A HN 0.340 nan 8.150 nan 0.000 0.453 47 L N -0.036 121.177 121.223 -0.018 0.000 2.715 47 L HA 0.197 4.537 4.340 -0.000 0.000 0.238 47 L C 1.517 178.359 176.870 -0.047 0.000 1.212 47 L CA 0.680 55.483 54.840 -0.063 0.000 1.017 47 L CB -0.298 41.753 42.059 -0.013 0.000 1.269 47 L HN 0.316 nan 8.230 nan 0.000 0.452 48 E N 0.499 120.662 120.200 -0.062 0.000 2.318 48 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 48 E C -0.737 175.873 176.600 0.015 0.000 0.998 48 E CA 0.390 56.806 56.400 0.027 0.000 0.859 48 E CB -0.347 29.437 29.700 0.140 0.000 0.812 48 E HN 0.275 nan 8.360 nan 0.000 0.492 49 P HA -0.056 nan 4.420 nan 0.000 0.221 49 P C 1.333 178.603 177.300 -0.049 0.000 1.155 49 P CA 0.700 63.640 63.100 -0.266 0.000 0.812 49 P CB 0.166 31.454 31.700 -0.688 0.000 0.801 50 L N -0.623 120.544 121.223 -0.092 0.000 2.362 50 L HA -0.010 4.330 4.340 -0.000 0.000 0.219 50 L C 2.008 178.901 176.870 0.039 0.000 1.134 50 L CA 0.928 55.740 54.840 -0.047 0.000 0.807 50 L CB -0.291 41.720 42.059 -0.079 0.000 0.927 50 L HN -0.106 nan 8.230 nan 0.000 0.447 51 R N -0.458 120.078 120.500 0.059 0.000 2.515 51 R HA 0.279 4.619 4.340 -0.000 0.000 0.294 51 R C 0.432 176.798 176.300 0.110 0.000 1.021 51 R CA 0.235 56.385 56.100 0.084 0.000 1.081 51 R CB 0.542 30.886 30.300 0.073 0.000 1.263 51 R HN 0.095 nan 8.270 nan 0.000 0.557 52 A N 0.193 123.097 122.820 0.140 0.000 2.758 52 A HA 0.209 4.529 4.320 -0.000 0.000 0.223 52 A C 0.535 178.227 177.584 0.180 0.000 0.877 52 A CA -0.419 51.708 52.037 0.149 0.000 1.152 52 A CB 0.149 19.255 19.000 0.176 0.000 1.239 52 A HN 0.127 nan 8.150 nan 0.000 0.470 53 V N -4.838 115.210 119.914 0.223 0.000 3.245 53 V HA 0.304 4.424 4.120 -0.000 0.000 0.246 53 V C 0.629 177.031 176.094 0.513 0.000 1.487 53 V CA 0.869 63.432 62.300 0.438 0.000 1.154 53 V CB 0.271 32.333 31.823 0.399 0.000 0.971 53 V HN 0.244 nan 8.190 nan 0.000 0.443 54 D N 0.953 121.430 120.400 0.128 0.000 1.827 54 D HA -0.132 4.508 4.640 -0.000 0.000 0.210 54 D C 0.936 177.317 176.300 0.135 0.000 1.216 54 D CA 1.594 55.671 54.000 0.128 0.000 1.334 54 D CB -1.642 39.250 40.800 0.154 0.000 1.400 54 D HN 1.022 nan 8.370 nan 0.000 0.649 55 A N 0.820 123.741 122.820 0.168 0.000 3.257 55 A HA 0.608 4.928 4.320 -0.000 0.000 0.308 55 A C 1.254 178.999 177.584 0.267 0.000 1.175 55 A CA -0.301 51.873 52.037 0.229 0.000 1.018 55 A CB -0.202 19.021 19.000 0.373 0.000 1.088 55 A HN 0.252 nan 8.150 nan 0.000 0.567 56 L N 0.041 121.358 121.223 0.155 0.000 2.307 56 L HA 0.214 4.554 4.340 -0.000 0.000 0.211 56 L C 1.706 178.648 176.870 0.119 0.000 1.099 56 L CA 1.340 56.254 54.840 0.124 0.000 0.816 56 L CB 0.254 42.354 42.059 0.068 0.000 0.952 56 L HN 0.518 nan 8.230 nan 0.000 0.455 57 G N -0.690 108.158 108.800 0.081 0.000 3.591 57 G HA2 0.147 4.107 3.960 -0.000 0.000 0.282 57 G HA3 0.147 4.107 3.960 -0.000 0.000 0.282 57 G C 0.901 175.778 174.900 -0.039 0.000 1.238 57 G CA -0.364 44.752 45.100 0.027 0.000 0.993 57 G HN 0.290 nan 8.290 nan 0.000 0.542 58 R N -0.741 119.713 120.500 -0.076 0.000 2.487 58 R HA 0.257 4.597 4.340 -0.000 0.000 0.272 58 R C -0.737 175.135 176.300 -0.712 0.000 0.928 58 R CA -0.075 55.782 56.100 -0.405 0.000 1.077 58 R CB 0.750 30.710 30.300 -0.565 0.000 1.265 58 R HN 0.270 nan 8.270 nan 0.000 0.537 59 F N 1.329 121.223 119.950 -0.093 0.000 2.610 59 F HA 0.265 4.792 4.527 -0.000 0.000 0.355 59 F C -0.451 175.291 175.800 -0.097 0.000 1.140 59 F CA -1.302 56.622 58.000 -0.127 0.000 1.037 59 F CB 1.348 40.267 39.000 -0.135 0.000 1.287 59 F HN -0.262 nan 8.300 nan 0.000 0.457 60 D N 3.386 123.799 120.400 0.022 0.000 2.348 60 D HA 0.242 4.882 4.640 -0.000 0.000 0.259 60 D C 0.082 176.423 176.300 0.069 0.000 1.296 60 D CA 0.322 54.338 54.000 0.027 0.000 0.931 60 D CB 1.171 41.967 40.800 -0.006 0.000 1.067 60 D HN 0.506 nan 8.370 nan 0.000 0.503 61 A N 3.828 126.682 122.820 0.057 0.000 2.279 61 A HA 0.171 4.491 4.320 -0.000 0.000 0.306 61 A C -0.724 176.930 177.584 0.118 0.000 1.300 61 A CA -0.555 51.513 52.037 0.052 0.000 0.925 61 A CB 0.020 18.979 19.000 -0.068 0.000 1.152 61 A HN 0.518 nan 8.150 nan 0.000 0.544 62 Y N 4.169 124.521 120.300 0.086 0.000 2.491 62 Y HA 0.584 5.134 4.550 -0.000 0.000 0.334 62 Y C -0.964 175.037 175.900 0.168 0.000 0.969 62 Y CA -1.033 57.147 58.100 0.133 0.000 1.241 62 Y CB 0.350 38.911 38.460 0.168 0.000 1.105 62 Y HN 0.534 nan 8.280 nan 0.000 0.503 63 I N 4.434 124.785 120.570 -0.365 0.000 2.493 63 I HA 0.409 4.579 4.170 -0.000 0.000 0.298 63 I C -0.175 175.678 176.117 -0.440 0.000 0.998 63 I CA -0.388 60.711 61.300 -0.336 0.000 1.137 63 I CB 2.254 40.157 38.000 -0.162 0.000 1.310 63 I HN 0.462 nan 8.210 nan 0.000 0.445 64 T N 5.022 119.393 114.554 -0.304 0.000 3.064 64 T HA 0.374 4.724 4.350 -0.000 0.000 0.367 64 T C -0.785 173.868 174.700 -0.080 0.000 1.202 64 T CA -0.331 61.655 62.100 -0.191 0.000 1.133 64 T CB 0.830 69.643 68.868 -0.092 0.000 1.074 64 T HN 0.355 nan 8.240 nan 0.000 0.519 65 V N 4.326 124.218 119.914 -0.036 0.000 2.427 65 V HA 0.749 4.869 4.120 -0.000 0.000 0.286 65 V C -0.372 175.748 176.094 0.043 0.000 1.034 65 V CA -0.763 61.555 62.300 0.030 0.000 0.893 65 V CB 1.345 33.234 31.823 0.110 0.000 0.982 65 V HN 0.771 nan 8.190 nan 0.000 0.452 66 R N 4.618 125.144 120.500 0.044 0.000 2.515 66 R HA 0.652 4.992 4.340 -0.000 0.000 0.291 66 R C -0.496 175.834 176.300 0.049 0.000 1.046 66 R CA 0.315 56.442 56.100 0.045 0.000 0.914 66 R CB 1.638 31.955 30.300 0.028 0.000 1.191 66 R HN 1.454 nan 8.270 nan 0.000 0.435 67 G N 1.614 110.449 108.800 0.058 0.000 2.906 67 G HA2 0.344 4.304 3.960 -0.000 0.000 0.686 67 G HA3 0.344 4.304 3.960 -0.000 0.000 0.686 67 G C 0.125 175.054 174.900 0.049 0.000 1.170 67 G CA -0.403 44.726 45.100 0.048 0.000 0.775 67 G HN 1.320 nan 8.290 nan 0.000 0.630 68 G N 0.150 108.975 108.800 0.041 0.000 2.709 68 G HA2 0.564 4.524 3.960 -0.000 0.000 0.228 68 G HA3 0.564 4.524 3.960 -0.000 0.000 0.228 68 G C 1.003 175.925 174.900 0.037 0.000 1.215 68 G CA 1.090 46.210 45.100 0.033 0.000 1.003 68 G HN 2.777 nan 8.290 nan 0.000 0.584 69 G N -1.174 107.645 108.800 0.031 0.000 2.605 69 G HA2 0.645 4.605 3.960 -0.000 0.000 0.296 69 G HA3 0.645 4.605 3.960 -0.000 0.000 0.296 69 G C 0.333 175.247 174.900 0.022 0.000 1.304 69 G CA 0.638 45.752 45.100 0.024 0.000 0.941 69 G HN 0.866 nan 8.290 nan 0.000 0.475 70 K N -0.126 120.278 120.400 0.006 0.000 2.211 70 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 70 K C 2.268 178.790 176.600 -0.131 0.000 1.047 70 K CA 2.192 58.465 56.287 -0.024 0.000 0.935 70 K CB 0.021 32.483 32.500 -0.064 0.000 0.728 70 K HN 0.354 nan 8.250 nan 0.000 0.452 71 S N -1.757 113.878 115.700 -0.108 0.000 2.475 71 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 71 S C 1.857 176.399 174.600 -0.095 0.000 1.042 71 S CA 0.474 58.592 58.200 -0.137 0.000 0.935 71 S CB -0.054 63.085 63.200 -0.102 0.000 0.801 71 S HN 0.458 nan 8.310 nan 0.000 0.509 72 G N 0.756 109.526 108.800 -0.050 0.000 2.471 72 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 72 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 72 G C 1.409 176.297 174.900 -0.020 0.000 1.125 72 G CA 0.380 45.463 45.100 -0.027 0.000 0.775 72 G HN 0.558 nan 8.290 nan 0.000 0.548 73 Q N -0.444 119.349 119.800 -0.012 0.000 2.187 73 Q HA 0.171 4.511 4.340 -0.000 0.000 0.199 73 Q C 2.444 178.430 176.000 -0.022 0.000 0.957 73 Q CA 0.394 56.214 55.803 0.028 0.000 0.857 73 Q CB -0.018 28.800 28.738 0.135 0.000 0.929 73 Q HN 0.484 nan 8.270 nan 0.000 0.453 74 I N 1.158 121.643 120.570 -0.141 0.000 2.614 74 I HA -0.225 3.945 4.170 -0.000 0.000 0.258 74 I C 1.353 177.408 176.117 -0.103 0.000 1.189 74 I CA 0.907 62.086 61.300 -0.202 0.000 1.462 74 I CB -0.136 37.645 38.000 -0.365 0.000 1.092 74 I HN 0.201 nan 8.210 nan 0.000 0.442 75 D N 0.977 121.332 120.400 -0.075 0.000 2.183 75 D HA -0.019 4.621 4.640 -0.000 0.000 0.205 75 D C 2.283 178.554 176.300 -0.048 0.000 0.962 75 D CA 1.114 55.084 54.000 -0.051 0.000 0.849 75 D CB 0.214 40.995 40.800 -0.033 0.000 0.978 75 D HN 0.282 nan 8.370 nan 0.000 0.488 76 A N 1.425 124.222 122.820 -0.038 0.000 1.933 76 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 76 A C 2.281 179.827 177.584 -0.064 0.000 1.175 76 A CA 0.819 52.832 52.037 -0.040 0.000 0.628 76 A CB -0.669 18.320 19.000 -0.018 0.000 0.814 76 A HN 0.140 nan 8.150 nan 0.000 0.444 77 I N -0.716 119.825 120.570 -0.048 0.000 2.226 77 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 77 I C 2.535 178.581 176.117 -0.119 0.000 1.100 77 I CA 1.782 63.044 61.300 -0.062 0.000 1.374 77 I CB -0.245 37.767 38.000 0.020 0.000 1.057 77 I HN 0.362 nan 8.210 nan 0.000 0.413 78 K N 0.947 121.277 120.400 -0.116 0.000 2.209 78 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 78 K C 2.172 178.640 176.600 -0.221 0.000 1.048 78 K CA 0.974 57.152 56.287 -0.181 0.000 0.940 78 K CB 0.086 32.502 32.500 -0.139 0.000 0.729 78 K HN 0.251 nan 8.250 nan 0.000 0.451 79 L N 0.191 121.328 121.223 -0.142 0.000 2.068 79 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 79 L C 2.058 178.835 176.870 -0.155 0.000 1.076 79 L CA 2.158 56.926 54.840 -0.120 0.000 0.753 79 L CB -1.333 40.685 42.059 -0.068 0.000 0.910 79 L HN 0.312 nan 8.230 nan 0.000 0.439 80 G N 0.449 109.144 108.800 -0.175 0.000 2.443 80 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 80 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 80 G C 1.513 176.268 174.900 -0.242 0.000 1.131 80 G CA 0.451 45.412 45.100 -0.232 0.000 0.775 80 G HN 0.371 nan 8.290 nan 0.000 0.547 81 I N 1.148 121.578 120.570 -0.232 0.000 2.676 81 I HA 0.030 4.200 4.170 -0.000 0.000 0.259 81 I C 2.769 178.739 176.117 -0.245 0.000 1.194 81 I CA 1.063 62.216 61.300 -0.245 0.000 1.473 81 I CB -0.589 37.257 38.000 -0.256 0.000 1.096 81 I HN 0.258 nan 8.210 nan 0.000 0.443 82 A N 0.359 123.039 122.820 -0.234 0.000 2.115 82 A HA -0.002 4.318 4.320 -0.000 0.000 0.211 82 A C 2.419 179.947 177.584 -0.094 0.000 1.169 82 A CA 0.164 52.091 52.037 -0.183 0.000 0.787 82 A CB -0.184 18.678 19.000 -0.231 0.000 0.858 82 A HN 0.274 nan 8.150 nan 0.000 0.474 83 R N -0.565 119.869 120.500 -0.110 0.000 2.223 83 R HA 0.206 4.546 4.340 -0.000 0.000 0.198 83 R C 1.902 178.158 176.300 -0.074 0.000 0.984 83 R CA 1.030 57.083 56.100 -0.078 0.000 1.018 83 R CB -0.125 30.120 30.300 -0.093 0.000 0.945 83 R HN 0.352 nan 8.270 nan 0.000 0.479 84 A N 1.027 123.784 122.820 -0.104 0.000 2.067 84 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 84 A C 1.658 179.263 177.584 0.034 0.000 1.156 84 A CA 0.728 52.748 52.037 -0.029 0.000 0.683 84 A CB -0.085 18.871 19.000 -0.073 0.000 0.808 84 A HN 0.380 nan 8.150 nan 0.000 0.455 85 L N -3.462 117.721 121.223 -0.066 0.000 2.700 85 L HA 0.433 4.773 4.340 -0.000 0.000 0.234 85 L C 1.097 177.937 176.870 -0.050 0.000 1.156 85 L CA 0.509 55.285 54.840 -0.106 0.000 0.946 85 L CB 0.097 41.988 42.059 -0.281 0.000 1.216 85 L HN -0.061 nan 8.230 nan 0.000 0.493 86 V N -0.915 118.997 119.914 -0.003 0.000 3.660 86 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 86 V C 2.025 178.121 176.094 0.003 0.000 1.317 86 V CA 0.996 63.316 62.300 0.034 0.000 1.097 86 V CB 0.683 32.528 31.823 0.037 0.000 0.863 86 V HN 0.725 nan 8.190 nan 0.000 0.438 87 Q N -0.703 119.084 119.800 -0.022 0.000 2.063 87 Q HA -0.059 4.281 4.340 -0.000 0.000 0.194 87 Q C 1.397 177.264 176.000 -0.222 0.000 0.974 87 Q CA 1.266 56.999 55.803 -0.117 0.000 0.827 87 Q CB -0.083 28.582 28.738 -0.122 0.000 0.902 87 Q HN 0.706 nan 8.270 nan 0.000 0.462 88 Y N 0.921 121.099 120.300 -0.204 0.000 2.519 88 Y HA 0.125 4.675 4.550 -0.000 0.000 0.311 88 Y C -0.365 175.446 175.900 -0.148 0.000 1.207 88 Y CA 0.201 58.122 58.100 -0.298 0.000 1.289 88 Y CB 0.345 38.357 38.460 -0.746 0.000 1.059 88 Y HN 0.049 nan 8.280 nan 0.000 0.507 89 N N 0.025 118.734 118.700 0.015 0.000 2.664 89 N HA 0.108 4.848 4.740 -0.000 0.000 0.268 89 N C -2.552 173.024 175.510 0.111 0.000 1.222 89 N CA -0.904 52.187 53.050 0.069 0.000 0.805 89 N CB 1.688 40.162 38.487 -0.021 0.000 1.399 89 N HN -0.076 nan 8.380 nan 0.000 0.547 90 P HA 0.029 nan 4.420 nan 0.000 0.237 90 P C 0.211 177.568 177.300 0.096 0.000 1.178 90 P CA 0.831 63.970 63.100 0.065 0.000 0.766 90 P CB 0.806 32.525 31.700 0.032 0.000 0.876 91 D N -1.219 119.281 120.400 0.166 0.000 2.301 91 D HA -0.024 4.616 4.640 -0.000 0.000 0.206 91 D C 0.280 176.626 176.300 0.076 0.000 0.979 91 D CA 0.563 54.633 54.000 0.117 0.000 0.874 91 D CB -0.067 40.803 40.800 0.117 0.000 0.968 91 D HN 0.230 nan 8.370 nan 0.000 0.510 92 Y N 1.067 121.385 120.300 0.030 0.000 2.971 92 Y HA 0.113 4.663 4.550 -0.000 0.000 0.384 92 Y C 1.624 177.540 175.900 0.027 0.000 1.166 92 Y CA -0.011 58.109 58.100 0.033 0.000 1.973 92 Y CB -0.026 38.456 38.460 0.038 0.000 2.082 92 Y HN -0.217 nan 8.280 nan 0.000 0.420 93 R N 0.570 121.121 120.500 0.084 0.000 2.307 93 R HA 0.343 4.683 4.340 -0.000 0.000 0.200 93 R C 1.299 177.616 176.300 0.027 0.000 0.893 93 R CA 0.718 56.853 56.100 0.057 0.000 1.042 93 R CB 0.165 30.487 30.300 0.037 0.000 1.059 93 R HN 0.206 nan 8.270 nan 0.000 0.530 94 A N 0.933 123.750 122.820 -0.005 0.000 2.411 94 A HA 0.180 4.500 4.320 -0.000 0.000 0.251 94 A C 0.603 178.177 177.584 -0.017 0.000 1.317 94 A CA 0.085 52.108 52.037 -0.023 0.000 0.904 94 A CB -0.175 18.795 19.000 -0.049 0.000 0.993 94 A HN 0.336 nan 8.150 nan 0.000 0.504 95 K N -2.513 117.905 120.400 0.030 0.000 2.529 95 K HA 0.323 4.643 4.320 -0.000 0.000 0.215 95 K C 0.629 177.305 176.600 0.126 0.000 1.286 95 K CA 0.127 56.456 56.287 0.069 0.000 0.997 95 K CB -0.255 32.323 32.500 0.130 0.000 1.063 95 K HN 0.090 nan 8.250 nan 0.000 0.590 96 L N 0.085 121.377 121.223 0.116 0.000 2.590 96 L HA 0.413 4.753 4.340 -0.000 0.000 0.227 96 L C 1.584 178.495 176.870 0.067 0.000 1.099 96 L CA 1.018 55.942 54.840 0.140 0.000 0.872 96 L CB 0.452 42.582 42.059 0.119 0.000 1.088 96 L HN 0.216 nan 8.230 nan 0.000 0.479 97 K N -0.484 119.930 120.400 0.023 0.000 2.354 97 K HA 0.307 4.627 4.320 -0.000 0.000 0.210 97 K C -0.897 175.683 176.600 -0.034 0.000 1.184 97 K CA 0.410 56.695 56.287 -0.003 0.000 0.880 97 K CB -1.070 31.431 32.500 0.001 0.000 1.328 97 K HN -0.071 nan 8.250 nan 0.000 0.466 98 P HA -0.121 nan 4.420 nan 0.000 0.215 98 P C 0.254 177.498 177.300 -0.093 0.000 1.153 98 P CA 0.878 63.945 63.100 -0.055 0.000 0.853 98 P CB 0.217 31.889 31.700 -0.046 0.000 0.788 99 L N 0.165 121.311 121.223 -0.128 0.000 2.923 99 L HA 0.340 4.680 4.340 -0.000 0.000 0.231 99 L C 0.279 176.920 176.870 -0.381 0.000 1.300 99 L CA -0.264 54.423 54.840 -0.256 0.000 1.184 99 L CB -1.261 40.631 42.059 -0.279 0.000 1.511 99 L HN 0.013 nan 8.230 nan 0.000 0.448 100 G N 0.993 109.663 108.800 -0.217 0.000 2.905 100 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.331 100 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.331 100 G C 0.349 175.161 174.900 -0.147 0.000 0.230 100 G CA 0.414 45.430 45.100 -0.141 0.000 1.220 100 G HN 0.684 nan 8.290 nan 0.000 0.296 101 F N 1.522 121.467 119.950 -0.008 0.000 2.735 101 F HA 0.356 4.883 4.527 -0.000 0.000 0.308 101 F C 0.795 176.584 175.800 -0.017 0.000 1.112 101 F CA -0.518 57.474 58.000 -0.013 0.000 1.235 101 F CB 0.768 39.763 39.000 -0.010 0.000 1.027 101 F HN 0.300 nan 8.300 nan 0.000 0.528 102 L N 1.317 122.632 121.223 0.153 0.000 2.427 102 L HA 0.557 4.897 4.340 -0.000 0.000 0.264 102 L C -1.319 175.580 176.870 0.048 0.000 0.989 102 L CA 0.261 55.149 54.840 0.080 0.000 0.865 102 L CB 1.399 43.494 42.059 0.061 0.000 1.209 102 L HN -0.039 nan 8.230 nan 0.000 0.430 103 T N 1.954 116.531 114.554 0.038 0.000 3.247 103 T HA 0.060 4.410 4.350 -0.000 0.000 0.395 103 T C 0.176 174.887 174.700 0.018 0.000 1.772 103 T CA -0.741 61.373 62.100 0.022 0.000 1.117 103 T CB 1.717 70.597 68.868 0.020 0.000 1.626 103 T HN 0.616 nan 8.240 nan 0.000 0.481 104 R N 1.144 121.649 120.500 0.009 0.000 2.339 104 R HA -0.009 4.331 4.340 -0.000 0.000 0.199 104 R C -0.356 175.947 176.300 0.006 0.000 1.018 104 R CA 0.695 56.797 56.100 0.005 0.000 1.036 104 R CB -0.136 30.165 30.300 0.002 0.000 0.899 104 R HN 0.736 nan 8.270 nan 0.000 0.473 105 D N -0.999 119.407 120.400 0.010 0.000 3.620 105 D HA -0.184 4.456 4.640 -0.000 0.000 0.237 105 D C 0.485 176.788 176.300 0.005 0.000 1.111 105 D CA 0.711 54.716 54.000 0.008 0.000 1.070 105 D CB -0.589 40.216 40.800 0.009 0.000 0.891 105 D HN 0.382 nan 8.370 nan 0.000 0.412 106 A N 3.750 126.573 122.820 0.005 0.000 2.131 106 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 106 A C 1.305 178.891 177.584 0.003 0.000 1.158 106 A CA 1.088 53.127 52.037 0.004 0.000 0.665 106 A CB -0.103 18.899 19.000 0.003 0.000 0.795 106 A HN 0.571 nan 8.150 nan 0.000 0.460 107 R N 0.455 120.956 120.500 0.003 0.000 3.346 107 R HA 0.157 4.497 4.340 -0.000 0.000 0.279 107 R C -0.430 175.872 176.300 0.002 0.000 1.205 107 R CA 0.409 56.510 56.100 0.003 0.000 0.957 107 R CB -0.876 29.425 30.300 0.002 0.000 1.058 107 R HN 0.354 nan 8.270 nan 0.000 0.460 108 V N -0.812 119.103 119.914 0.003 0.000 2.495 108 V HA 0.363 4.483 4.120 -0.000 0.000 0.298 108 V C 0.576 176.672 176.094 0.004 0.000 1.031 108 V CA -1.349 60.952 62.300 0.003 0.000 0.871 108 V CB 1.843 33.668 31.823 0.003 0.000 0.988 108 V HN 0.174 nan 8.190 nan 0.000 0.432 109 V N 4.930 124.847 119.914 0.004 0.000 2.678 109 V HA -0.005 4.115 4.120 -0.000 0.000 0.304 109 V C 0.975 177.072 176.094 0.005 0.000 1.086 109 V CA 0.738 63.041 62.300 0.006 0.000 1.246 109 V CB -0.468 31.359 31.823 0.006 0.000 0.861 109 V HN 1.209 nan 8.190 nan 0.000 0.491 110 E N 6.142 126.347 120.200 0.007 0.000 2.312 110 E HA 0.382 4.732 4.350 -0.000 0.000 0.259 110 E C 0.244 176.848 176.600 0.006 0.000 1.122 110 E CA -1.051 55.353 56.400 0.006 0.000 0.922 110 E CB 0.988 30.693 29.700 0.009 0.000 1.109 110 E HN 0.575 nan 8.360 nan 0.000 0.442 111 R N 1.637 122.138 120.500 0.002 0.000 2.370 111 R HA 0.002 4.342 4.340 -0.000 0.000 0.309 111 R C -0.038 176.267 176.300 0.007 0.000 1.059 111 R CA -0.439 55.660 56.100 -0.002 0.000 0.981 111 R CB 0.656 30.947 30.300 -0.015 0.000 0.972 111 R HN 0.472 nan 8.270 nan 0.000 0.437 112 K N 4.604 125.010 120.400 0.010 0.000 2.402 112 K HA -0.038 4.282 4.320 -0.000 0.000 0.279 112 K C -0.892 175.729 176.600 0.035 0.000 1.082 112 K CA 0.300 56.602 56.287 0.025 0.000 1.080 112 K CB 0.342 32.857 32.500 0.024 0.000 0.899 112 K HN 0.384 nan 8.250 nan 0.000 0.469 113 K N 4.148 124.588 120.400 0.067 0.000 2.270 113 K HA 0.052 4.372 4.320 -0.000 0.000 0.276 113 K C -0.436 176.300 176.600 0.227 0.000 1.023 113 K CA -0.166 56.214 56.287 0.154 0.000 0.955 113 K CB 0.198 32.790 32.500 0.154 0.000 0.975 113 K HN 0.438 nan 8.250 nan 0.000 0.471 114 Y N -0.527 119.748 120.300 -0.042 0.000 2.496 114 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 114 Y C 1.135 176.991 175.900 -0.073 0.000 1.080 114 Y CA -0.411 57.654 58.100 -0.058 0.000 1.355 114 Y CB 0.339 38.772 38.460 -0.045 0.000 1.193 114 Y HN 0.729 nan 8.280 nan 0.000 0.523 115 G N 2.996 111.746 108.800 -0.084 0.000 2.163 115 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.213 115 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.213 115 G C -0.374 174.438 174.900 -0.148 0.000 0.991 115 G CA -0.575 44.416 45.100 -0.180 0.000 0.653 115 G HN 0.497 nan 8.290 nan 0.000 0.518 116 K N 0.811 121.152 120.400 -0.099 0.000 2.664 116 K HA 0.361 4.681 4.320 -0.000 0.000 0.234 116 K C 0.807 177.394 176.600 -0.021 0.000 0.980 116 K CA -0.836 55.428 56.287 -0.039 0.000 0.996 116 K CB 0.598 33.109 32.500 0.018 0.000 1.190 116 K HN 0.323 nan 8.250 nan 0.000 0.479 117 H N 1.484 120.563 119.070 0.016 0.000 2.407 117 H HA -0.157 4.399 4.556 -0.000 0.000 0.293 117 H C -0.057 175.283 175.328 0.018 0.000 1.122 117 H CA 1.501 57.559 56.048 0.017 0.000 1.232 117 H CB 0.448 30.217 29.762 0.012 0.000 1.361 117 H HN 0.310 nan 8.280 nan 0.000 0.498 118 K N -1.188 119.293 120.400 0.135 0.000 3.278 118 K HA 0.413 4.733 4.320 -0.000 0.000 0.200 118 K C 0.419 177.052 176.600 0.056 0.000 1.107 118 K CA 0.434 56.769 56.287 0.081 0.000 0.923 118 K CB 1.554 34.097 32.500 0.071 0.000 0.787 118 K HN 0.210 nan 8.250 nan 0.000 0.481 119 A N 0.484 123.334 122.820 0.050 0.000 3.810 119 A HA -0.316 4.004 4.320 -0.000 0.000 0.245 119 A C 1.501 179.108 177.584 0.038 0.000 0.706 119 A CA 2.055 54.116 52.037 0.040 0.000 1.286 119 A CB -0.900 18.118 19.000 0.031 0.000 1.169 119 A HN 0.493 nan 8.150 nan 0.000 0.691 120 R N -2.545 117.978 120.500 0.039 0.000 2.702 120 R HA 0.155 4.495 4.340 -0.000 0.000 0.223 120 R C 0.770 177.092 176.300 0.037 0.000 0.953 120 R CA -0.022 56.097 56.100 0.032 0.000 1.068 120 R CB 0.336 30.651 30.300 0.025 0.000 1.600 120 R HN 0.328 nan 8.270 nan 0.000 0.602 121 R N 2.542 123.073 120.500 0.052 0.000 2.413 121 R HA 0.209 4.549 4.340 -0.000 0.000 0.333 121 R C -0.794 175.568 176.300 0.104 0.000 1.074 121 R CA 0.224 56.364 56.100 0.066 0.000 0.982 121 R CB 0.149 30.487 30.300 0.064 0.000 0.981 121 R HN 0.137 nan 8.270 nan 0.000 0.452 122 A N 7.385 130.250 122.820 0.075 0.000 2.366 122 A HA 0.413 4.733 4.320 -0.000 0.000 0.249 122 A C -1.809 175.870 177.584 0.159 0.000 1.084 122 A CA -1.105 50.976 52.037 0.075 0.000 0.794 122 A CB -0.076 18.929 19.000 0.008 0.000 1.034 122 A HN 0.623 nan 8.150 nan 0.000 0.491 123 P HA 0.024 nan 4.420 nan 0.000 0.280 123 P C 0.108 177.485 177.300 0.128 0.000 1.278 123 P CA -0.274 62.988 63.100 0.271 0.000 0.787 123 P CB 0.312 32.148 31.700 0.226 0.000 1.163 124 Q N -0.856 119.013 119.800 0.115 0.000 2.577 124 Q HA 0.139 4.479 4.340 -0.000 0.000 0.183 124 Q C -0.645 175.468 176.000 0.188 0.000 1.167 124 Q CA 0.258 56.129 55.803 0.114 0.000 1.234 124 Q CB -0.074 28.714 28.738 0.084 0.000 1.569 124 Q HN 0.588 nan 8.270 nan 0.000 0.656 125 Y N -0.895 119.414 120.300 0.015 0.000 2.264 125 Y HA 0.066 4.616 4.550 -0.000 0.000 0.315 125 Y C -0.027 175.876 175.900 0.006 0.000 1.262 125 Y CA -0.434 57.673 58.100 0.010 0.000 1.176 125 Y CB 0.917 39.382 38.460 0.008 0.000 1.283 125 Y HN 0.526 nan 8.280 nan 0.000 0.405 126 S N 3.849 119.700 115.700 0.252 0.000 2.357 126 S HA -0.018 4.452 4.470 -0.000 0.000 0.209 126 S C 1.068 175.594 174.600 -0.124 0.000 1.023 126 S CA 0.733 58.954 58.200 0.034 0.000 0.933 126 S CB -0.028 63.213 63.200 0.067 0.000 0.897 126 S HN 0.750 nan 8.310 nan 0.000 0.529 127 K N 0.446 120.836 120.400 -0.016 0.000 3.606 127 K HA -0.240 4.080 4.320 -0.000 0.000 0.279 127 K C 0.411 176.982 176.600 -0.048 0.000 1.137 127 K CA 1.227 57.469 56.287 -0.074 0.000 1.058 127 K CB -0.965 31.280 32.500 -0.425 0.000 1.343 127 K HN 0.505 nan 8.250 nan 0.000 0.462 128 R N 0.000 120.470 120.500 -0.049 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 128 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535