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 2xuy_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.023 19.000 0.037 0.000 0.831 3 R N 0.878 121.396 120.500 0.031 0.000 2.401 3 R HA 0.540 4.880 4.340 -0.000 0.000 0.299 3 R C 0.364 176.685 176.300 0.035 0.000 1.064 3 R CA 0.225 56.343 56.100 0.031 0.000 1.000 3 R CB 0.599 30.913 30.300 0.023 0.000 0.973 3 R HN 0.649 nan 8.270 nan 0.000 0.438 4 I N 1.248 121.842 120.570 0.041 0.000 6.440 4 I HA 0.154 4.324 4.170 -0.000 0.000 0.230 4 I C 1.933 178.074 176.117 0.040 0.000 0.774 4 I CA -0.104 61.223 61.300 0.044 0.000 2.122 4 I CB -0.628 37.402 38.000 0.050 0.000 1.362 4 I HN 0.619 nan 8.210 nan 0.000 0.483 5 A N 0.815 123.661 122.820 0.042 0.000 1.836 5 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 5 A C 1.509 179.111 177.584 0.030 0.000 1.214 5 A CA 1.937 53.997 52.037 0.039 0.000 0.636 5 A CB -1.605 17.419 19.000 0.040 0.000 0.847 5 A HN 0.662 nan 8.150 nan 0.000 0.451 6 G N -2.496 106.321 108.800 0.028 0.000 2.525 6 G HA2 0.381 4.341 3.960 -0.000 0.000 0.287 6 G HA3 0.381 4.341 3.960 -0.000 0.000 0.287 6 G C 0.493 175.403 174.900 0.017 0.000 1.350 6 G CA 0.239 45.348 45.100 0.015 0.000 1.039 6 G HN 0.606 nan 8.290 nan 0.000 0.513 7 V N 0.176 120.095 119.914 0.008 0.000 3.535 7 V HA 0.009 4.129 4.120 -0.000 0.000 0.276 7 V C 0.682 176.782 176.094 0.010 0.000 1.227 7 V CA 0.866 63.169 62.300 0.006 0.000 1.209 7 V CB -1.964 29.857 31.823 -0.003 0.000 0.969 7 V HN 0.467 nan 8.190 nan 0.000 0.469 8 E N 0.769 120.981 120.200 0.020 0.000 2.227 8 E HA 0.621 4.971 4.350 -0.000 0.000 0.282 8 E C -0.959 175.666 176.600 0.042 0.000 1.015 8 E CA -0.519 55.899 56.400 0.030 0.000 0.823 8 E CB 1.758 31.486 29.700 0.046 0.000 1.081 8 E HN 0.285 nan 8.360 nan 0.000 0.396 9 I N 4.370 124.964 120.570 0.040 0.000 2.500 9 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 9 I C -1.498 174.662 176.117 0.071 0.000 1.063 9 I CA -1.504 59.827 61.300 0.051 0.000 1.062 9 I CB 1.613 39.633 38.000 0.033 0.000 1.223 9 I HN 0.445 nan 8.210 nan 0.000 0.435 10 P HA -0.021 nan 4.420 nan 0.000 0.210 10 P C 0.371 177.752 177.300 0.134 0.000 1.191 10 P CA 0.715 63.941 63.100 0.211 0.000 0.917 10 P CB 0.568 32.403 31.700 0.225 0.000 0.778 11 R N -2.754 117.804 120.500 0.097 0.000 4.309 11 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 11 R C -0.013 176.325 176.300 0.063 0.000 0.421 11 R CA 0.339 56.477 56.100 0.065 0.000 0.816 11 R CB -1.885 28.443 30.300 0.046 0.000 1.263 11 R HN 0.100 nan 8.270 nan 0.000 0.418 12 N N 0.906 119.633 118.700 0.045 0.000 2.693 12 N HA -0.216 4.524 4.740 -0.000 0.000 0.269 12 N C -1.025 174.511 175.510 0.042 0.000 1.023 12 N CA 1.996 55.069 53.050 0.037 0.000 0.882 12 N CB -0.093 38.413 38.487 0.030 0.000 0.981 12 N HN 0.241 nan 8.380 nan 0.000 0.603 13 K N -0.483 119.944 120.400 0.046 0.000 2.499 13 K HA 0.370 4.690 4.320 -0.000 0.000 0.277 13 K C -0.454 176.160 176.600 0.023 0.000 1.025 13 K CA -0.963 55.348 56.287 0.040 0.000 0.900 13 K CB 1.435 33.972 32.500 0.061 0.000 1.494 13 K HN 0.007 nan 8.250 nan 0.000 0.442 14 R N 0.811 121.317 120.500 0.010 0.000 2.679 14 R HA -0.007 4.333 4.340 -0.000 0.000 0.268 14 R C 1.305 177.599 176.300 -0.010 0.000 1.044 14 R CA 0.025 56.125 56.100 0.000 0.000 1.105 14 R CB 0.279 30.574 30.300 -0.008 0.000 0.989 14 R HN 0.473 nan 8.270 nan 0.000 0.447 15 V N -0.861 119.051 119.914 -0.003 0.000 2.871 15 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 15 V C 1.295 177.375 176.094 -0.023 0.000 1.082 15 V CA 1.461 63.758 62.300 -0.005 0.000 1.105 15 V CB -0.486 31.345 31.823 0.013 0.000 0.713 15 V HN 0.750 nan 8.190 nan 0.000 0.473 16 D N 0.752 121.138 120.400 -0.023 0.000 2.350 16 D HA -0.088 4.552 4.640 -0.000 0.000 0.216 16 D C 1.787 178.044 176.300 -0.071 0.000 0.968 16 D CA 1.155 55.138 54.000 -0.029 0.000 0.894 16 D CB -0.076 40.714 40.800 -0.017 0.000 0.909 16 D HN 0.456 nan 8.370 nan 0.000 0.520 17 V N 0.335 120.189 119.914 -0.101 0.000 2.908 17 V HA 0.151 4.271 4.120 -0.000 0.000 0.240 17 V C 2.525 178.434 176.094 -0.308 0.000 1.117 17 V CA 0.796 62.984 62.300 -0.187 0.000 1.133 17 V CB -0.048 31.680 31.823 -0.157 0.000 0.857 17 V HN 0.274 nan 8.190 nan 0.000 0.478 18 A N 0.730 123.432 122.820 -0.197 0.000 1.869 18 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 18 A C 2.088 179.577 177.584 -0.159 0.000 1.203 18 A CA 2.055 53.993 52.037 -0.164 0.000 0.638 18 A CB -0.802 18.194 19.000 -0.007 0.000 0.831 18 A HN 0.373 nan 8.150 nan 0.000 0.450 19 L N -0.096 121.074 121.223 -0.088 0.000 2.137 19 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 19 L C 2.642 179.458 176.870 -0.091 0.000 1.085 19 L CA 2.460 57.269 54.840 -0.052 0.000 0.760 19 L CB -2.263 39.778 42.059 -0.031 0.000 0.893 19 L HN 0.454 nan 8.230 nan 0.000 0.434 20 T N -0.764 113.675 114.554 -0.190 0.000 2.649 20 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 20 T C 1.507 176.175 174.700 -0.053 0.000 1.036 20 T CA 1.521 63.507 62.100 -0.190 0.000 1.157 20 T CB -0.424 68.265 68.868 -0.297 0.000 0.861 20 T HN 0.200 nan 8.240 nan 0.000 0.445 21 Y N 0.432 120.719 120.300 -0.022 0.000 2.751 21 Y HA 0.176 4.726 4.550 -0.000 0.000 0.310 21 Y C 0.295 176.199 175.900 0.006 0.000 1.176 21 Y CA -0.930 57.166 58.100 -0.007 0.000 1.360 21 Y CB -0.995 37.466 38.460 0.001 0.000 0.999 21 Y HN 0.180 nan 8.280 nan 0.000 0.532 22 I N -0.843 119.804 120.570 0.130 0.000 2.354 22 I HA 0.069 4.239 4.170 -0.000 0.000 0.286 22 I C -0.405 175.758 176.117 0.076 0.000 1.007 22 I CA -1.808 59.548 61.300 0.093 0.000 1.167 22 I CB 0.245 38.271 38.000 0.043 0.000 1.320 22 I HN -0.071 nan 8.210 nan 0.000 0.458 23 Y N 6.800 127.091 120.300 -0.015 0.000 2.802 23 Y HA 0.353 4.903 4.550 -0.000 0.000 0.351 23 Y C 1.243 177.095 175.900 -0.080 0.000 1.237 23 Y CA 1.205 59.282 58.100 -0.037 0.000 1.599 23 Y CB -0.163 38.282 38.460 -0.025 0.000 1.214 23 Y HN 0.833 nan 8.280 nan 0.000 0.520 24 G N 4.920 113.601 108.800 -0.197 0.000 2.480 24 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.193 24 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.193 24 G C -0.236 174.462 174.900 -0.338 0.000 1.004 24 G CA -0.109 44.866 45.100 -0.208 0.000 0.696 24 G HN 0.572 nan 8.290 nan 0.000 0.478 25 I N 2.112 122.522 120.570 -0.267 0.000 2.382 25 I HA 0.602 4.772 4.170 -0.000 0.000 0.286 25 I C 0.865 176.851 176.117 -0.219 0.000 1.002 25 I CA -0.384 60.742 61.300 -0.290 0.000 1.135 25 I CB 1.580 39.462 38.000 -0.198 0.000 1.288 25 I HN 0.191 nan 8.210 nan 0.000 0.448 26 G N 3.686 112.350 108.800 -0.227 0.000 2.887 26 G HA2 0.252 4.212 3.960 -0.000 0.000 0.277 26 G HA3 0.252 4.212 3.960 -0.000 0.000 0.277 26 G C 0.445 175.269 174.900 -0.127 0.000 1.346 26 G CA -0.344 44.654 45.100 -0.169 0.000 1.058 26 G HN 0.466 nan 8.290 nan 0.000 0.535 27 K N -0.612 119.726 120.400 -0.103 0.000 2.442 27 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 27 K C 1.962 178.532 176.600 -0.050 0.000 1.044 27 K CA 1.619 57.861 56.287 -0.077 0.000 0.948 27 K CB -0.450 32.011 32.500 -0.065 0.000 0.762 27 K HN 0.405 nan 8.250 nan 0.000 0.472 28 A N 0.216 123.003 122.820 -0.055 0.000 1.922 28 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 28 A C 1.946 179.543 177.584 0.020 0.000 1.370 28 A CA 0.547 52.573 52.037 -0.019 0.000 0.627 28 A CB -0.353 18.630 19.000 -0.029 0.000 1.060 28 A HN 0.242 nan 8.150 nan 0.000 0.487 29 R N 0.145 120.632 120.500 -0.022 0.000 2.133 29 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 29 R C 2.331 178.700 176.300 0.115 0.000 1.151 29 R CA 1.262 57.400 56.100 0.064 0.000 0.971 29 R CB -0.603 29.483 30.300 -0.356 0.000 0.866 29 R HN 0.530 nan 8.270 nan 0.000 0.447 30 A N 1.966 124.792 122.820 0.010 0.000 1.851 30 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 30 A C 1.933 179.555 177.584 0.064 0.000 1.195 30 A CA 1.713 53.764 52.037 0.024 0.000 0.622 30 A CB -0.382 18.597 19.000 -0.035 0.000 0.831 30 A HN 0.262 nan 8.150 nan 0.000 0.444 31 K N -0.460 119.969 120.400 0.047 0.000 2.362 31 K HA -0.115 4.205 4.320 -0.000 0.000 0.200 31 K C 1.960 178.614 176.600 0.091 0.000 1.046 31 K CA 1.170 57.490 56.287 0.054 0.000 0.952 31 K CB -0.031 32.488 32.500 0.032 0.000 0.753 31 K HN 0.733 nan 8.250 nan 0.000 0.466 32 E N 0.948 121.230 120.200 0.136 0.000 2.112 32 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 32 E C 1.796 178.536 176.600 0.233 0.000 0.979 32 E CA 0.585 57.091 56.400 0.176 0.000 0.814 32 E CB 0.072 29.913 29.700 0.236 0.000 0.762 32 E HN 0.291 nan 8.360 nan 0.000 0.460 33 A N 0.901 123.893 122.820 0.288 0.000 2.119 33 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 33 A C 2.051 179.800 177.584 0.275 0.000 1.153 33 A CA 0.511 52.795 52.037 0.412 0.000 0.692 33 A CB -0.291 18.903 19.000 0.323 0.000 0.799 33 A HN 0.256 nan 8.150 nan 0.000 0.458 34 L N -0.390 120.930 121.223 0.161 0.000 2.068 34 L HA -0.159 4.181 4.340 -0.000 0.000 0.204 34 L C 2.759 179.664 176.870 0.059 0.000 1.076 34 L CA 1.598 56.496 54.840 0.097 0.000 0.753 34 L CB -0.644 41.456 42.059 0.067 0.000 0.910 34 L HN 0.693 nan 8.230 nan 0.000 0.439 35 E N 0.118 120.349 120.200 0.051 0.000 2.077 35 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 35 E C 1.951 178.542 176.600 -0.016 0.000 0.989 35 E CA 0.818 57.228 56.400 0.018 0.000 0.800 35 E CB -0.115 29.597 29.700 0.019 0.000 0.746 35 E HN 0.258 nan 8.360 nan 0.000 0.452 36 K N 0.767 121.155 120.400 -0.019 0.000 1.969 36 K HA -0.126 4.194 4.320 -0.000 0.000 0.216 36 K C 2.548 179.034 176.600 -0.190 0.000 1.048 36 K CA 2.219 58.414 56.287 -0.154 0.000 0.948 36 K CB -1.113 31.249 32.500 -0.230 0.000 0.726 36 K HN 0.458 nan 8.250 nan 0.000 0.442 37 T N -1.069 113.415 114.554 -0.117 0.000 3.155 37 T HA 0.046 4.396 4.350 -0.000 0.000 0.264 37 T C 1.047 175.729 174.700 -0.029 0.000 1.160 37 T CA 0.642 62.703 62.100 -0.065 0.000 1.075 37 T CB -0.728 68.176 68.868 0.060 0.000 0.921 37 T HN 0.431 nan 8.240 nan 0.000 0.533 38 G N 1.489 110.273 108.800 -0.026 0.000 2.334 38 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.279 38 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.279 38 G C -0.228 174.674 174.900 0.003 0.000 0.918 38 G CA 0.183 45.276 45.100 -0.012 0.000 1.314 38 G HN 0.731 nan 8.290 nan 0.000 0.463 39 I N 0.133 120.713 120.570 0.018 0.000 2.478 39 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 39 I C 0.180 176.310 176.117 0.022 0.000 1.042 39 I CA -1.218 60.095 61.300 0.022 0.000 1.067 39 I CB 1.815 39.836 38.000 0.035 0.000 1.233 39 I HN 0.208 nan 8.210 nan 0.000 0.431 40 N N 8.383 127.093 118.700 0.016 0.000 2.374 40 N HA 0.024 4.764 4.740 -0.000 0.000 0.269 40 N C -1.794 173.726 175.510 0.016 0.000 1.310 40 N CA -0.764 52.294 53.050 0.014 0.000 0.877 40 N CB 0.850 39.343 38.487 0.011 0.000 1.096 40 N HN 0.276 nan 8.380 nan 0.000 0.484 41 P HA -0.211 nan 4.420 nan 0.000 0.214 41 P C 0.938 178.243 177.300 0.008 0.000 1.163 41 P CA 2.010 65.118 63.100 0.012 0.000 0.889 41 P CB -0.055 31.650 31.700 0.009 0.000 0.790 42 A N -0.474 122.351 122.820 0.007 0.000 1.893 42 A HA -0.256 4.064 4.320 -0.000 0.000 0.222 42 A C 1.211 178.800 177.584 0.008 0.000 1.309 42 A CA 2.700 54.741 52.037 0.006 0.000 0.681 42 A CB -2.458 16.546 19.000 0.006 0.000 0.842 42 A HN 0.408 nan 8.150 nan 0.000 0.468 43 T N 0.290 114.850 114.554 0.010 0.000 2.908 43 T HA 0.323 4.673 4.350 -0.000 0.000 0.301 43 T C 0.214 174.922 174.700 0.014 0.000 1.019 43 T CA -0.590 61.517 62.100 0.012 0.000 1.152 43 T CB 0.183 69.059 68.868 0.013 0.000 0.966 43 T HN 0.384 nan 8.240 nan 0.000 0.540 44 R N 2.864 123.373 120.500 0.015 0.000 2.590 44 R HA 0.128 4.468 4.340 -0.000 0.000 0.274 44 R C 1.519 177.832 176.300 0.022 0.000 1.061 44 R CA -0.448 55.663 56.100 0.018 0.000 1.081 44 R CB 0.163 30.474 30.300 0.019 0.000 0.984 44 R HN 0.563 nan 8.270 nan 0.000 0.448 45 V N 2.790 122.720 119.914 0.027 0.000 2.380 45 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 45 V C 2.567 178.678 176.094 0.029 0.000 1.063 45 V CA 1.822 64.141 62.300 0.032 0.000 1.055 45 V CB -0.499 31.349 31.823 0.042 0.000 0.657 45 V HN 0.714 nan 8.190 nan 0.000 0.455 46 K N 0.612 121.028 120.400 0.027 0.000 2.293 46 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 46 K C -0.426 176.185 176.600 0.020 0.000 1.045 46 K CA 1.670 57.971 56.287 0.023 0.000 0.933 46 K CB -0.327 32.185 32.500 0.021 0.000 0.736 46 K HN 0.644 nan 8.250 nan 0.000 0.463 47 D N 0.042 120.453 120.400 0.019 0.000 2.358 47 D HA 0.337 4.977 4.640 -0.000 0.000 0.253 47 D C -1.119 175.192 176.300 0.018 0.000 1.288 47 D CA -0.171 53.839 54.000 0.017 0.000 0.950 47 D CB 1.027 41.835 40.800 0.014 0.000 1.197 47 D HN -0.067 nan 8.370 nan 0.000 0.550 48 L N 1.215 122.449 121.223 0.019 0.000 2.436 48 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 48 L C 0.005 176.887 176.870 0.020 0.000 0.974 48 L CA -0.880 53.973 54.840 0.021 0.000 0.826 48 L CB 2.366 44.440 42.059 0.026 0.000 1.291 48 L HN 0.193 nan 8.230 nan 0.000 0.406 49 T N 1.555 116.120 114.554 0.018 0.000 2.933 49 T HA -0.025 4.325 4.350 -0.000 0.000 0.306 49 T C 1.099 175.810 174.700 0.018 0.000 1.045 49 T CA -0.221 61.889 62.100 0.016 0.000 1.143 49 T CB 0.534 69.411 68.868 0.015 0.000 1.003 49 T HN 0.510 nan 8.240 nan 0.000 0.540 50 E N 1.421 121.631 120.200 0.016 0.000 2.510 50 E HA -0.060 4.290 4.350 -0.000 0.000 0.202 50 E C 1.842 178.453 176.600 0.018 0.000 1.072 50 E CA 0.572 56.982 56.400 0.017 0.000 0.883 50 E CB -0.281 29.427 29.700 0.014 0.000 0.818 50 E HN 0.726 nan 8.360 nan 0.000 0.548 51 A N 1.533 124.364 122.820 0.017 0.000 1.884 51 A HA -0.052 4.268 4.320 -0.000 0.000 0.212 51 A C 2.043 179.640 177.584 0.022 0.000 1.265 51 A CA 0.494 52.541 52.037 0.017 0.000 0.626 51 A CB -0.266 18.742 19.000 0.013 0.000 0.943 51 A HN 0.105 nan 8.150 nan 0.000 0.466 52 E N 0.163 120.377 120.200 0.023 0.000 2.070 52 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 52 E C 1.925 178.548 176.600 0.039 0.000 1.004 52 E CA 1.460 57.878 56.400 0.030 0.000 0.805 52 E CB -0.554 29.163 29.700 0.027 0.000 0.744 52 E HN 0.303 nan 8.360 nan 0.000 0.451 53 V N 1.188 121.123 119.914 0.035 0.000 2.225 53 V HA -0.375 3.745 4.120 -0.000 0.000 0.252 53 V C 2.342 178.463 176.094 0.044 0.000 1.055 53 V CA 2.242 64.565 62.300 0.038 0.000 1.032 53 V CB -0.833 31.008 31.823 0.031 0.000 0.655 53 V HN 0.143 nan 8.190 nan 0.000 0.458 54 V N 0.468 120.405 119.914 0.038 0.000 2.214 54 V HA -0.338 3.782 4.120 -0.000 0.000 0.244 54 V C 2.532 178.657 176.094 0.052 0.000 1.045 54 V CA 2.669 64.993 62.300 0.041 0.000 0.993 54 V CB -1.029 30.812 31.823 0.031 0.000 0.633 54 V HN 0.646 nan 8.190 nan 0.000 0.449 55 R N -0.021 120.506 120.500 0.044 0.000 2.228 55 R HA -0.255 4.085 4.340 -0.000 0.000 0.264 55 R C 2.205 178.550 176.300 0.076 0.000 1.179 55 R CA 2.257 58.384 56.100 0.046 0.000 0.998 55 R CB -0.393 29.924 30.300 0.029 0.000 0.885 55 R HN 0.521 nan 8.270 nan 0.000 0.466 56 L N 1.581 122.855 121.223 0.084 0.000 2.013 56 L HA -0.143 4.197 4.340 -0.000 0.000 0.204 56 L C 2.664 179.622 176.870 0.146 0.000 1.081 56 L CA 2.345 57.259 54.840 0.124 0.000 0.751 56 L CB -1.183 40.935 42.059 0.098 0.000 0.901 56 L HN 0.380 nan 8.230 nan 0.000 0.440 57 R N -0.035 120.526 120.500 0.100 0.000 2.139 57 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 57 R C 1.631 177.988 176.300 0.095 0.000 1.145 57 R CA 1.695 57.846 56.100 0.086 0.000 0.976 57 R CB -0.596 29.742 30.300 0.063 0.000 0.866 57 R HN 0.442 nan 8.270 nan 0.000 0.449 58 E N -0.132 120.128 120.200 0.100 0.000 2.209 58 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 58 E C 1.426 178.117 176.600 0.151 0.000 0.993 58 E CA 1.175 57.633 56.400 0.096 0.000 0.819 58 E CB -0.236 29.509 29.700 0.074 0.000 0.745 58 E HN 0.494 nan 8.360 nan 0.000 0.477 59 Y N 0.966 121.275 120.300 0.016 0.000 2.239 59 Y HA -0.077 4.473 4.550 0.000 0.000 0.293 59 Y C 2.269 178.187 175.900 0.029 0.000 1.126 59 Y CA 0.444 58.543 58.100 -0.002 0.000 1.128 59 Y CB -0.675 37.782 38.460 -0.005 0.000 1.066 59 Y HN -0.251 nan 8.280 nan 0.000 0.516 60 V N 1.324 121.214 119.914 -0.040 0.000 2.218 60 V HA -0.407 3.713 4.120 -0.000 0.000 0.251 60 V C 2.292 178.401 176.094 0.024 0.000 1.057 60 V CA 2.676 64.943 62.300 -0.055 0.000 1.022 60 V CB -0.863 30.991 31.823 0.051 0.000 0.645 60 V HN 0.438 nan 8.190 nan 0.000 0.451 61 E N 0.137 120.368 120.200 0.053 0.000 2.047 61 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 61 E C 1.858 178.491 176.600 0.056 0.000 0.987 61 E CA 1.426 57.866 56.400 0.066 0.000 0.799 61 E CB -0.310 29.423 29.700 0.056 0.000 0.752 61 E HN 0.652 nan 8.360 nan 0.000 0.449 62 N N 0.056 118.783 118.700 0.046 0.000 2.609 62 N HA -0.054 4.686 4.740 -0.000 0.000 0.190 62 N C 0.419 175.937 175.510 0.012 0.000 1.157 62 N CA 0.827 53.901 53.050 0.039 0.000 0.918 62 N CB 0.211 38.730 38.487 0.054 0.000 0.978 62 N HN 0.046 nan 8.380 nan 0.000 0.448 63 T N -0.995 113.534 114.554 -0.040 0.000 2.292 63 T HA 0.209 4.559 4.350 -0.000 0.000 0.205 63 T C -0.392 174.310 174.700 0.005 0.000 0.863 63 T CA -0.699 61.312 62.100 -0.148 0.000 1.243 63 T CB -0.272 68.258 68.868 -0.563 0.000 3.036 63 T HN 0.184 nan 8.240 nan 0.000 0.446 64 W N 4.031 125.286 121.300 -0.075 0.000 2.209 64 W HA 0.418 5.078 4.660 0.000 0.000 0.344 64 W C 0.207 176.706 176.519 -0.034 0.000 1.285 64 W CA -1.742 55.575 57.345 -0.046 0.000 1.267 64 W CB -0.441 28.986 29.460 -0.055 0.000 1.167 64 W HN 0.456 nan 8.180 nan 0.000 0.574 65 K N 1.315 121.846 120.400 0.218 0.000 2.144 65 K HA 0.646 4.966 4.320 -0.000 0.000 0.270 65 K C -0.780 175.865 176.600 0.075 0.000 1.005 65 K CA -0.627 55.733 56.287 0.121 0.000 0.932 65 K CB 0.859 33.409 32.500 0.083 0.000 1.021 65 K HN 0.447 nan 8.250 nan 0.000 0.462 66 L N 0.445 121.702 121.223 0.057 0.000 2.606 66 L HA 0.282 4.622 4.340 -0.000 0.000 0.255 66 L C -0.273 176.643 176.870 0.077 0.000 1.501 66 L CA -0.819 54.056 54.840 0.059 0.000 1.593 66 L CB -0.281 41.803 42.059 0.042 0.000 2.049 66 L HN 0.864 nan 8.230 nan 0.000 0.576 67 E N 0.095 120.362 120.200 0.110 0.000 2.537 67 E HA 0.219 4.569 4.350 -0.000 0.000 0.269 67 E C 0.883 177.402 176.600 -0.136 0.000 1.038 67 E CA 0.486 56.805 56.400 -0.135 0.000 0.977 67 E CB -0.285 29.323 29.700 -0.153 0.000 0.973 67 E HN 0.786 nan 8.360 nan 0.000 0.456 68 G N 2.811 111.479 108.800 -0.221 0.000 5.431 68 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.322 68 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.322 68 G C 0.516 175.371 174.900 -0.075 0.000 1.370 68 G CA 0.583 45.602 45.100 -0.134 0.000 0.963 68 G HN 0.706 nan 8.290 nan 0.000 0.797 69 E N 1.591 121.768 120.200 -0.039 0.000 2.346 69 E HA 0.596 4.946 4.350 -0.000 0.000 0.317 69 E C 0.893 177.498 176.600 0.008 0.000 1.404 69 E CA 0.917 57.310 56.400 -0.011 0.000 1.534 69 E CB -0.365 29.337 29.700 0.004 0.000 1.309 69 E HN 0.919 nan 8.360 nan 0.000 0.499 70 L N 0.794 122.019 121.223 0.003 0.000 1.240 70 L HA 0.039 4.379 4.340 -0.000 0.000 0.056 70 L C 1.584 178.473 176.870 0.031 0.000 1.516 70 L CA 0.363 55.227 54.840 0.040 0.000 1.123 70 L CB -0.466 41.645 42.059 0.087 0.000 2.272 70 L HN 0.249 nan 8.230 nan 0.000 0.440 71 R N 1.915 122.397 120.500 -0.029 0.000 2.134 71 R HA -0.166 4.174 4.340 -0.000 0.000 0.248 71 R C 1.806 178.073 176.300 -0.054 0.000 1.143 71 R CA 3.028 59.057 56.100 -0.119 0.000 0.957 71 R CB -0.859 29.235 30.300 -0.344 0.000 0.867 71 R HN 0.623 nan 8.270 nan 0.000 0.441 72 A N 0.066 122.855 122.820 -0.052 0.000 1.898 72 A HA -0.072 4.248 4.320 -0.000 0.000 0.214 72 A C 2.147 179.722 177.584 -0.014 0.000 1.183 72 A CA 1.188 53.204 52.037 -0.035 0.000 0.622 72 A CB -0.664 18.315 19.000 -0.035 0.000 0.824 72 A HN 0.627 nan 8.150 nan 0.000 0.444 73 E N 0.143 120.341 120.200 -0.004 0.000 2.108 73 E HA -0.218 4.132 4.350 -0.000 0.000 0.203 73 E C 1.887 178.492 176.600 0.007 0.000 1.022 73 E CA 1.908 58.311 56.400 0.006 0.000 0.823 73 E CB -0.269 29.441 29.700 0.017 0.000 0.744 73 E HN 0.300 nan 8.360 nan 0.000 0.456 74 V N 1.280 121.205 119.914 0.019 0.000 2.231 74 V HA -0.390 3.730 4.120 -0.000 0.000 0.250 74 V C 2.508 178.601 176.094 -0.001 0.000 1.058 74 V CA 2.304 64.618 62.300 0.023 0.000 1.022 74 V CB -1.089 30.764 31.823 0.050 0.000 0.640 74 V HN 0.536 nan 8.190 nan 0.000 0.445 75 A N -0.223 122.594 122.820 -0.005 0.000 1.873 75 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 75 A C 2.456 180.021 177.584 -0.031 0.000 1.193 75 A CA 2.820 54.844 52.037 -0.021 0.000 0.629 75 A CB -1.116 17.872 19.000 -0.020 0.000 0.826 75 A HN 0.721 nan 8.150 nan 0.000 0.447 76 A N 0.207 123.014 122.820 -0.022 0.000 1.927 76 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 76 A C 1.993 179.560 177.584 -0.029 0.000 1.185 76 A CA 1.951 53.975 52.037 -0.021 0.000 0.639 76 A CB -0.802 18.191 19.000 -0.012 0.000 0.820 76 A HN 0.687 nan 8.150 nan 0.000 0.451 77 N N 0.117 118.801 118.700 -0.027 0.000 2.022 77 N HA -0.131 4.609 4.740 -0.000 0.000 0.194 77 N C 1.803 177.272 175.510 -0.069 0.000 1.057 77 N CA 1.790 54.819 53.050 -0.034 0.000 0.849 77 N CB -0.567 37.907 38.487 -0.021 0.000 1.044 77 N HN 0.525 nan 8.380 nan 0.000 0.424 78 I N 1.728 122.237 120.570 -0.101 0.000 2.285 78 I HA -0.331 3.839 4.170 -0.000 0.000 0.253 78 I C 2.250 178.269 176.117 -0.163 0.000 1.104 78 I CA 1.409 62.585 61.300 -0.206 0.000 1.372 78 I CB -0.304 37.574 38.000 -0.203 0.000 1.057 78 I HN 0.187 nan 8.210 nan 0.000 0.431 79 K N 0.207 120.550 120.400 -0.094 0.000 2.148 79 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 79 K C 2.271 178.836 176.600 -0.058 0.000 1.050 79 K CA 0.916 57.162 56.287 -0.069 0.000 0.942 79 K CB -0.157 32.317 32.500 -0.044 0.000 0.724 79 K HN 0.274 nan 8.250 nan 0.000 0.446 80 R N 0.741 121.210 120.500 -0.053 0.000 2.115 80 R HA -0.046 4.294 4.340 -0.000 0.000 0.230 80 R C 1.766 178.039 176.300 -0.044 0.000 1.111 80 R CA 0.672 56.750 56.100 -0.036 0.000 0.976 80 R CB 0.088 30.371 30.300 -0.027 0.000 0.870 80 R HN 0.056 nan 8.270 nan 0.000 0.445 81 L N 0.364 121.543 121.223 -0.074 0.000 2.456 81 L HA -0.047 4.293 4.340 -0.000 0.000 0.224 81 L C 1.255 178.083 176.870 -0.070 0.000 1.148 81 L CA 1.107 55.898 54.840 -0.082 0.000 0.825 81 L CB -0.541 41.426 42.059 -0.154 0.000 0.937 81 L HN 0.279 nan 8.230 nan 0.000 0.450 82 M N 0.225 119.783 119.600 -0.070 0.000 2.738 82 M HA 0.099 4.579 4.480 -0.000 0.000 0.295 82 M C 0.704 176.987 176.300 -0.027 0.000 1.266 82 M CA -0.233 55.038 55.300 -0.049 0.000 0.985 82 M CB -0.480 32.087 32.600 -0.055 0.000 1.365 82 M HN 0.180 nan 8.290 nan 0.000 0.492 83 D N 1.078 121.466 120.400 -0.021 0.000 2.018 83 D HA 0.003 4.643 4.640 -0.000 0.000 0.296 83 D C 1.547 177.845 176.300 -0.002 0.000 1.100 83 D CA -0.021 53.973 54.000 -0.010 0.000 0.986 83 D CB 0.222 41.018 40.800 -0.006 0.000 1.127 83 D HN 0.050 nan 8.370 nan 0.000 0.421 84 I N -0.299 120.273 120.570 0.004 0.000 2.226 84 I HA 0.043 4.213 4.170 -0.000 0.000 0.245 84 I C 1.245 177.370 176.117 0.013 0.000 1.100 84 I CA 1.823 63.128 61.300 0.009 0.000 1.374 84 I CB -1.545 36.462 38.000 0.012 0.000 1.057 84 I HN 0.733 nan 8.210 nan 0.000 0.413 85 G N 1.324 110.133 108.800 0.015 0.000 2.951 85 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.508 85 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.508 85 G C -0.295 174.632 174.900 0.044 0.000 1.203 85 G CA -0.496 44.618 45.100 0.024 0.000 1.209 85 G HN 0.431 nan 8.290 nan 0.000 0.552 86 C N 2.085 121.413 119.300 0.046 0.000 2.345 86 C HA 0.764 5.224 4.460 -0.000 0.000 0.369 86 C C 1.773 176.840 174.990 0.129 0.000 1.273 86 C CA -0.659 58.408 59.018 0.082 0.000 2.310 86 C CB 0.619 28.399 27.740 0.066 0.000 2.219 86 C HN 0.875 nan 8.230 nan 0.000 0.587 87 Y N 1.602 121.920 120.300 0.030 0.000 2.128 87 Y HA -0.089 4.461 4.550 -0.000 0.000 0.284 87 Y C 2.740 178.678 175.900 0.063 0.000 1.154 87 Y CA 2.133 60.255 58.100 0.037 0.000 1.149 87 Y CB -0.503 37.974 38.460 0.028 0.000 0.976 87 Y HN 0.688 nan 8.280 nan 0.000 0.505 88 R N -0.331 120.190 120.500 0.036 0.000 2.105 88 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 88 R C 2.593 178.938 176.300 0.075 0.000 1.135 88 R CA 1.106 57.215 56.100 0.016 0.000 0.967 88 R CB -1.099 29.250 30.300 0.082 0.000 0.861 88 R HN 0.519 nan 8.270 nan 0.000 0.442 89 G N 1.867 110.681 108.800 0.022 0.000 2.628 89 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 89 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 89 G C 1.327 176.251 174.900 0.041 0.000 1.240 89 G CA 1.099 46.198 45.100 -0.001 0.000 0.792 89 G HN 0.112 nan 8.290 nan 0.000 0.593 90 L N -0.666 120.565 121.223 0.014 0.000 1.929 90 L HA -0.195 4.145 4.340 -0.000 0.000 0.229 90 L C 2.992 179.856 176.870 -0.009 0.000 1.086 90 L CA 1.783 56.624 54.840 0.001 0.000 0.798 90 L CB -0.690 41.361 42.059 -0.013 0.000 0.898 90 L HN 0.142 nan 8.230 nan 0.000 0.436 91 R N -0.300 120.113 120.500 -0.145 0.000 2.409 91 R HA -0.351 3.989 4.340 -0.000 0.000 0.215 91 R C 2.018 178.239 176.300 -0.132 0.000 0.981 91 R CA 2.737 58.714 56.100 -0.206 0.000 0.691 91 R CB -1.916 28.166 30.300 -0.363 0.000 0.897 91 R HN 0.572 nan 8.270 nan 0.000 0.353 92 H N -0.621 118.388 119.070 -0.102 0.000 2.353 92 H HA 0.022 4.578 4.556 -0.000 0.000 0.300 92 H C 2.257 177.557 175.328 -0.047 0.000 1.090 92 H CA 1.673 57.683 56.048 -0.063 0.000 1.327 92 H CB -0.159 29.573 29.762 -0.051 0.000 1.383 92 H HN 0.234 nan 8.280 nan 0.000 0.508 93 R N 0.231 120.792 120.500 0.103 0.000 2.280 93 R HA 0.041 4.381 4.340 -0.000 0.000 0.207 93 R C 1.486 177.796 176.300 0.016 0.000 1.043 93 R CA 0.447 56.574 56.100 0.045 0.000 1.006 93 R CB 0.276 30.595 30.300 0.032 0.000 0.885 93 R HN 0.222 nan 8.270 nan 0.000 0.467 94 R N -0.928 119.571 120.500 -0.003 0.000 2.265 94 R HA 0.098 4.438 4.340 -0.000 0.000 0.194 94 R C 1.126 177.410 176.300 -0.027 0.000 0.931 94 R CA 0.793 56.884 56.100 -0.015 0.000 1.032 94 R CB 0.787 31.071 30.300 -0.026 0.000 0.980 94 R HN 0.399 nan 8.270 nan 0.000 0.497 95 G N 1.269 110.046 108.800 -0.039 0.000 2.179 95 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 95 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 95 G C 0.291 175.137 174.900 -0.089 0.000 0.977 95 G CA 0.201 45.269 45.100 -0.055 0.000 0.641 95 G HN 0.160 nan 8.290 nan 0.000 0.533 96 L N 1.583 122.742 121.223 -0.108 0.000 2.479 96 L HA 0.400 4.740 4.340 -0.000 0.000 0.249 96 L C -1.231 175.536 176.870 -0.171 0.000 1.178 96 L CA -2.023 52.749 54.840 -0.113 0.000 0.811 96 L CB 0.185 42.191 42.059 -0.087 0.000 1.187 96 L HN -0.041 nan 8.230 nan 0.000 0.480 97 P HA -0.021 nan 4.420 nan 0.000 0.265 97 P C 0.448 177.639 177.300 -0.182 0.000 1.193 97 P CA 0.016 63.034 63.100 -0.137 0.000 0.765 97 P CB 0.972 32.628 31.700 -0.074 0.000 0.823 98 V N 3.992 123.784 119.914 -0.203 0.000 2.500 98 V HA -0.019 4.101 4.120 -0.000 0.000 0.243 98 V C 1.498 177.549 176.094 -0.071 0.000 1.039 98 V CA 1.202 63.386 62.300 -0.193 0.000 1.053 98 V CB -0.987 30.738 31.823 -0.164 0.000 0.695 98 V HN 0.477 nan 8.190 nan 0.000 0.463 99 R N 2.007 122.486 120.500 -0.035 0.000 3.268 99 R HA 0.345 4.685 4.340 -0.000 0.000 0.217 99 R C 0.891 177.213 176.300 0.037 0.000 1.568 99 R CA 0.340 56.448 56.100 0.014 0.000 1.322 99 R CB -0.396 29.907 30.300 0.005 0.000 1.280 99 R HN 0.490 nan 8.270 nan 0.000 0.667 100 G N 2.651 111.503 108.800 0.088 0.000 2.557 100 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.299 100 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.299 100 G C -0.244 174.691 174.900 0.057 0.000 0.146 100 G CA 0.501 45.666 45.100 0.109 0.000 1.150 100 G HN 0.609 nan 8.290 nan 0.000 0.532 101 Q N 0.574 120.403 119.800 0.049 0.000 3.110 101 Q HA 0.551 4.891 4.340 -0.000 0.000 0.360 101 Q C 0.194 176.209 176.000 0.025 0.000 0.820 101 Q CA -1.149 54.669 55.803 0.025 0.000 0.845 101 Q CB 1.492 30.234 28.738 0.008 0.000 1.357 101 Q HN 0.439 nan 8.270 nan 0.000 0.480 102 R N 1.584 122.092 120.500 0.013 0.000 2.278 102 R HA 0.215 4.555 4.340 -0.000 0.000 0.322 102 R C -0.218 176.086 176.300 0.007 0.000 1.058 102 R CA 0.111 56.217 56.100 0.011 0.000 0.991 102 R CB 0.343 30.647 30.300 0.007 0.000 1.140 102 R HN 0.707 nan 8.270 nan 0.000 0.518 103 T N 0.317 114.878 114.554 0.011 0.000 3.393 103 T HA 0.104 4.454 4.350 -0.000 0.000 0.248 103 T C 1.049 175.752 174.700 0.006 0.000 0.992 103 T CA -0.193 61.911 62.100 0.006 0.000 0.929 103 T CB -0.054 68.819 68.868 0.008 0.000 1.065 103 T HN 0.558 nan 8.240 nan 0.000 0.597 104 R N 0.424 120.927 120.500 0.005 0.000 2.342 104 R HA 0.100 4.439 4.340 -0.000 0.000 0.204 104 R C 1.342 177.643 176.300 0.002 0.000 0.882 104 R CA 0.832 56.934 56.100 0.004 0.000 1.041 104 R CB 0.513 30.817 30.300 0.005 0.000 1.188 104 R HN 0.471 nan 8.270 nan 0.000 0.598 105 T N -2.528 112.027 114.554 0.001 0.000 3.058 105 T HA 0.412 4.762 4.350 -0.000 0.000 0.278 105 T C 0.376 175.075 174.700 -0.002 0.000 0.974 105 T CA -0.593 61.507 62.100 -0.000 0.000 0.893 105 T CB 0.287 69.155 68.868 0.000 0.000 1.138 105 T HN -0.012 nan 8.240 nan 0.000 0.529 106 N N 0.458 119.156 118.700 -0.003 0.000 3.701 106 N HA 0.557 5.297 4.740 -0.000 0.000 0.328 106 N C -0.351 175.154 175.510 -0.009 0.000 1.359 106 N CA 0.198 53.245 53.050 -0.005 0.000 0.622 106 N CB 0.662 39.146 38.487 -0.005 0.000 3.393 106 N HN 0.319 nan 8.380 nan 0.000 0.505 107 A N 0.023 122.836 122.820 -0.011 0.000 3.157 107 A HA -0.163 4.157 4.320 -0.000 0.000 0.237 107 A C 0.941 178.514 177.584 -0.019 0.000 1.330 107 A CA 1.160 53.186 52.037 -0.017 0.000 0.992 107 A CB -1.686 17.301 19.000 -0.021 0.000 1.131 107 A HN 0.461 nan 8.150 nan 0.000 0.781 108 R N -0.080 120.412 120.500 -0.014 0.000 2.261 108 R HA -0.060 4.280 4.340 -0.000 0.000 0.236 108 R C 1.932 178.223 176.300 -0.015 0.000 1.141 108 R CA 2.037 58.129 56.100 -0.013 0.000 1.001 108 R CB -0.877 29.417 30.300 -0.010 0.000 0.866 108 R HN 0.708 nan 8.270 nan 0.000 0.468 109 T N -0.719 113.824 114.554 -0.018 0.000 3.043 109 T HA 0.087 4.437 4.350 -0.000 0.000 0.263 109 T C 1.483 176.168 174.700 -0.026 0.000 1.094 109 T CA 0.669 62.758 62.100 -0.019 0.000 1.127 109 T CB 0.127 68.984 68.868 -0.018 0.000 0.905 109 T HN 0.185 nan 8.240 nan 0.000 0.490 110 R N 0.098 120.577 120.500 -0.034 0.000 2.335 110 R HA 0.287 4.627 4.340 -0.000 0.000 0.210 110 R C 0.733 177.008 176.300 -0.041 0.000 0.892 110 R CA 0.056 56.128 56.100 -0.047 0.000 1.048 110 R CB 0.522 30.779 30.300 -0.071 0.000 1.067 110 R HN 0.191 nan 8.270 nan 0.000 0.524 111 K N -0.095 120.286 120.400 -0.031 0.000 2.168 111 K HA 0.314 4.634 4.320 -0.000 0.000 0.239 111 K C -0.278 176.311 176.600 -0.018 0.000 0.999 111 K CA -0.396 55.876 56.287 -0.025 0.000 0.900 111 K CB 1.394 33.881 32.500 -0.021 0.000 1.111 111 K HN 0.003 nan 8.250 nan 0.000 0.452 112 G N 2.730 111.521 108.800 -0.014 0.000 2.358 112 G HA2 0.213 4.173 3.960 -0.000 0.000 0.273 112 G HA3 0.213 4.173 3.960 -0.000 0.000 0.273 112 G C -2.315 172.579 174.900 -0.009 0.000 1.215 112 G CA -1.083 44.011 45.100 -0.011 0.000 0.910 112 G HN 0.441 nan 8.290 nan 0.000 0.467 113 P HA -0.116 nan 4.420 nan 0.000 0.255 113 P C 0.495 177.792 177.300 -0.006 0.000 1.141 113 P CA 0.437 63.533 63.100 -0.007 0.000 0.767 113 P CB 0.174 31.870 31.700 -0.006 0.000 0.726 114 R N 3.050 123.546 120.500 -0.006 0.000 4.489 114 R HA -0.215 4.125 4.340 -0.000 0.000 0.116 114 R C 0.281 176.578 176.300 -0.004 0.000 0.264 114 R CA 0.981 57.078 56.100 -0.005 0.000 0.826 114 R CB -0.763 29.535 30.300 -0.004 0.000 1.062 114 R HN 0.488 nan 8.270 nan 0.000 0.237 115 K N 1.802 122.200 120.400 -0.004 0.000 2.357 115 K HA 0.191 4.511 4.320 -0.000 0.000 0.251 115 K C -0.036 176.563 176.600 -0.003 0.000 1.069 115 K CA -0.668 55.617 56.287 -0.003 0.000 0.994 115 K CB 1.068 33.566 32.500 -0.003 0.000 1.411 115 K HN 0.102 nan 8.250 nan 0.000 0.450 116 T N 1.285 115.838 114.554 -0.002 0.000 2.769 116 T HA -0.058 4.292 4.350 -0.000 0.000 0.353 116 T C 0.232 174.931 174.700 -0.001 0.000 1.081 116 T CA 0.039 62.138 62.100 -0.002 0.000 1.118 116 T CB 0.321 69.189 68.868 -0.002 0.000 1.042 116 T HN 0.372 nan 8.240 nan 0.000 0.541 117 V N 1.486 121.400 119.914 -0.001 0.000 2.623 117 V HA 0.655 4.775 4.120 -0.000 0.000 0.304 117 V C 0.663 176.757 176.094 -0.000 0.000 1.054 117 V CA -0.531 61.769 62.300 -0.001 0.000 0.882 117 V CB 0.612 32.434 31.823 -0.000 0.000 1.002 117 V HN 1.377 nan 8.190 nan 0.000 0.424 118 A N 4.350 127.170 122.820 -0.000 0.000 5.726 118 A HA -0.126 4.194 4.320 -0.000 0.000 0.383 118 A C 1.619 179.203 177.584 -0.000 0.000 1.737 118 A CA 1.973 54.010 52.037 -0.000 0.000 1.014 118 A CB -1.591 17.409 19.000 0.000 0.000 1.399 118 A HN 1.828 nan 8.150 nan 0.000 0.471 119 G N -3.331 105.469 108.800 -0.000 0.000 2.765 119 G HA2 0.379 4.339 3.960 -0.000 0.000 0.218 119 G HA3 0.379 4.339 3.960 -0.000 0.000 0.218 119 G C 0.759 175.660 174.900 0.000 0.000 1.271 119 G CA 1.230 46.330 45.100 -0.000 0.000 0.865 119 G HN 1.462 nan 8.290 nan 0.000 0.604 120 K N -1.510 118.890 120.400 0.000 0.000 3.595 120 K HA -0.188 4.132 4.320 -0.000 0.000 0.284 120 K C 1.001 177.601 176.600 0.000 0.000 1.150 120 K CA 1.372 57.659 56.287 0.000 0.000 1.056 120 K CB -1.101 31.399 32.500 0.000 0.000 1.354 120 K HN 0.498 nan 8.250 nan 0.000 0.448 121 K N -0.982 119.418 120.400 0.000 0.000 2.104 121 K HA -0.215 4.105 4.320 -0.000 0.000 0.393 121 K C -0.257 176.343 176.600 0.000 0.000 1.666 121 K CA 2.287 58.574 56.287 0.000 0.000 0.850 121 K CB -0.577 31.923 32.500 0.000 0.000 1.151 121 K HN 0.487 nan 8.250 nan 0.000 0.823 122 K N -2.803 117.597 120.400 0.000 0.000 2.711 122 K HA 0.726 5.046 4.320 -0.000 0.000 0.294 122 K C -1.691 174.909 176.600 0.000 0.000 1.037 122 K CA -0.350 55.937 56.287 0.000 0.000 0.858 122 K CB 1.016 33.516 32.500 0.000 0.000 1.521 122 K HN 0.665 nan 8.250 nan 0.000 0.386 123 A N 2.352 125.172 122.820 0.000 0.000 2.473 123 A HA 0.382 4.702 4.320 -0.000 0.000 0.282 123 A C -1.432 176.152 177.584 0.000 0.000 1.163 123 A CA -0.463 51.574 52.037 0.000 0.000 0.827 123 A CB -1.463 17.538 19.000 0.000 0.000 1.098 123 A HN 0.657 nan 8.150 nan 0.000 0.515 124 P HA -0.195 nan 4.420 nan 0.000 0.241 124 P C 0.581 177.881 177.300 0.000 0.000 0.988 124 P CA 1.056 64.156 63.100 0.000 0.000 1.078 124 P CB 0.138 31.838 31.700 0.000 0.000 0.690 125 R N 0.000 120.500 120.500 -0.000 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 125 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 125 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535