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 2uua_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 R N 1.233 121.745 120.500 0.021 0.000 2.633 3 R HA 0.037 4.377 4.340 -0.000 0.000 0.357 3 R C 0.497 176.821 176.300 0.040 0.000 0.923 3 R CA 0.037 56.155 56.100 0.031 0.000 1.046 3 R CB -0.570 29.746 30.300 0.028 0.000 0.924 3 R HN 0.632 nan 8.270 nan 0.000 0.413 4 I N 0.759 121.360 120.570 0.052 0.000 2.729 4 I HA 0.065 4.235 4.170 -0.000 0.000 0.256 4 I C 1.073 177.240 176.117 0.083 0.000 1.115 4 I CA 0.790 62.130 61.300 0.066 0.000 1.446 4 I CB -0.314 37.731 38.000 0.075 0.000 1.176 4 I HN 0.449 nan 8.210 nan 0.000 0.446 5 A N -0.433 122.441 122.820 0.089 0.000 2.344 5 A HA 0.656 4.976 4.320 -0.000 0.000 0.307 5 A C 0.444 178.077 177.584 0.081 0.000 1.151 5 A CA -0.050 52.047 52.037 0.101 0.000 0.842 5 A CB 0.081 19.157 19.000 0.127 0.000 1.350 5 A HN 0.280 nan 8.150 nan 0.000 0.459 6 G N 0.068 108.916 108.800 0.080 0.000 2.417 6 G HA2 0.378 4.338 3.960 -0.000 0.000 0.285 6 G HA3 0.378 4.338 3.960 -0.000 0.000 0.285 6 G C 0.831 175.761 174.900 0.051 0.000 0.715 6 G CA 1.346 46.482 45.100 0.060 0.000 1.206 6 G HN 2.362 nan 8.290 nan 0.000 0.292 7 V N -1.571 118.368 119.914 0.041 0.000 2.745 7 V HA -0.238 3.882 4.120 -0.000 0.000 0.150 7 V C 0.486 176.605 176.094 0.042 0.000 0.454 7 V CA 1.738 64.058 62.300 0.034 0.000 1.212 7 V CB -2.149 29.689 31.823 0.025 0.000 1.411 7 V HN 0.672 nan 8.190 nan 0.000 1.061 8 E N 1.431 121.665 120.200 0.056 0.000 2.373 8 E HA 0.643 4.993 4.350 -0.000 0.000 0.267 8 E C 0.113 176.744 176.600 0.052 0.000 1.032 8 E CA 0.131 56.572 56.400 0.067 0.000 0.889 8 E CB 1.403 31.158 29.700 0.092 0.000 0.984 8 E HN 0.945 nan 8.360 nan 0.000 0.425 9 I N 0.097 120.694 120.570 0.045 0.000 2.854 9 I HA 0.250 4.420 4.170 -0.000 0.000 0.280 9 I C -2.439 173.668 176.117 -0.016 0.000 1.482 9 I CA -1.937 59.373 61.300 0.017 0.000 0.884 9 I CB 0.677 38.682 38.000 0.009 0.000 1.600 9 I HN 0.097 nan 8.210 nan 0.000 0.585 10 P HA 0.631 nan 4.420 nan 0.000 0.274 10 P C -0.462 176.766 177.300 -0.121 0.000 1.256 10 P CA -0.305 62.719 63.100 -0.126 0.000 0.795 10 P CB 1.642 33.296 31.700 -0.078 0.000 1.038 11 R N -0.006 120.387 120.500 -0.177 0.000 2.774 11 R HA 0.223 4.563 4.340 -0.000 0.000 0.279 11 R C -0.110 176.122 176.300 -0.114 0.000 1.022 11 R CA -0.429 55.603 56.100 -0.113 0.000 0.855 11 R CB -0.391 29.859 30.300 -0.083 0.000 1.279 11 R HN 0.452 nan 8.270 nan 0.000 0.485 12 N N 0.473 119.130 118.700 -0.072 0.000 2.666 12 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 12 N C -1.238 174.236 175.510 -0.060 0.000 1.118 12 N CA 1.835 54.851 53.050 -0.057 0.000 0.722 12 N CB -0.281 38.175 38.487 -0.052 0.000 1.050 12 N HN 0.503 nan 8.380 nan 0.000 0.550 13 K N -0.377 119.981 120.400 -0.070 0.000 2.466 13 K HA 0.388 4.708 4.320 -0.000 0.000 0.260 13 K C -0.291 176.288 176.600 -0.034 0.000 1.011 13 K CA -0.736 55.517 56.287 -0.057 0.000 0.871 13 K CB 1.622 34.064 32.500 -0.097 0.000 1.404 13 K HN 0.012 nan 8.250 nan 0.000 0.450 14 R N 0.819 121.311 120.500 -0.014 0.000 2.585 14 R HA -0.036 4.304 4.340 -0.000 0.000 0.275 14 R C 1.209 177.509 176.300 0.001 0.000 1.018 14 R CA -0.183 55.915 56.100 -0.003 0.000 1.072 14 R CB 0.169 30.473 30.300 0.007 0.000 0.953 14 R HN 0.353 nan 8.270 nan 0.000 0.419 15 V N 2.527 122.442 119.914 0.001 0.000 2.380 15 V HA -0.319 3.801 4.120 -0.000 0.000 0.251 15 V C 1.612 177.719 176.094 0.022 0.000 1.063 15 V CA 2.268 64.572 62.300 0.007 0.000 1.055 15 V CB -0.780 31.046 31.823 0.005 0.000 0.657 15 V HN 0.835 nan 8.190 nan 0.000 0.455 16 D N 0.941 121.353 120.400 0.021 0.000 2.077 16 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 16 D C 2.038 178.369 176.300 0.053 0.000 0.989 16 D CA 1.540 55.556 54.000 0.027 0.000 0.831 16 D CB -1.228 39.582 40.800 0.016 0.000 0.979 16 D HN 0.253 nan 8.370 nan 0.000 0.449 17 V N 1.452 121.402 119.914 0.060 0.000 2.233 17 V HA -0.335 3.785 4.120 -0.000 0.000 0.252 17 V C 2.751 178.962 176.094 0.195 0.000 1.063 17 V CA 2.619 64.987 62.300 0.115 0.000 1.032 17 V CB -1.237 30.645 31.823 0.098 0.000 0.645 17 V HN 0.448 nan 8.190 nan 0.000 0.446 18 A N -0.453 122.421 122.820 0.090 0.000 1.869 18 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 18 A C 2.212 179.892 177.584 0.161 0.000 1.203 18 A CA 2.490 54.544 52.037 0.029 0.000 0.638 18 A CB -0.860 18.113 19.000 -0.045 0.000 0.831 18 A HN 0.512 nan 8.150 nan 0.000 0.450 19 L N -0.750 120.539 121.223 0.109 0.000 2.103 19 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 19 L C 2.795 179.747 176.870 0.137 0.000 1.080 19 L CA 1.932 56.838 54.840 0.110 0.000 0.764 19 L CB -0.933 41.170 42.059 0.074 0.000 0.890 19 L HN 0.449 nan 8.230 nan 0.000 0.435 20 T N -1.385 113.263 114.554 0.157 0.000 2.653 20 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 20 T C 1.414 176.155 174.700 0.069 0.000 1.035 20 T CA 1.532 63.679 62.100 0.079 0.000 1.154 20 T CB -0.414 68.475 68.868 0.036 0.000 0.862 20 T HN 0.269 nan 8.240 nan 0.000 0.441 21 Y N 0.967 121.275 120.300 0.013 0.000 2.738 21 Y HA 0.077 4.627 4.550 -0.000 0.000 0.293 21 Y C 0.914 176.843 175.900 0.049 0.000 1.156 21 Y CA -0.280 57.837 58.100 0.029 0.000 1.410 21 Y CB -1.236 37.239 38.460 0.025 0.000 0.966 21 Y HN 0.299 nan 8.280 nan 0.000 0.568 22 I N -1.194 119.471 120.570 0.158 0.000 2.440 22 I HA -0.009 4.161 4.170 -0.000 0.000 0.294 22 I C 1.254 177.448 176.117 0.127 0.000 0.995 22 I CA -0.790 60.594 61.300 0.141 0.000 1.306 22 I CB 0.676 38.750 38.000 0.123 0.000 1.407 22 I HN -0.050 nan 8.210 nan 0.000 0.501 23 Y N 4.993 125.300 120.300 0.012 0.000 2.169 23 Y HA -0.216 4.334 4.550 -0.000 0.000 0.219 23 Y C 2.196 178.074 175.900 -0.037 0.000 0.994 23 Y CA 1.798 59.889 58.100 -0.014 0.000 0.986 23 Y CB -0.942 37.517 38.460 -0.001 0.000 0.961 23 Y HN 0.633 nan 8.280 nan 0.000 0.518 24 G N 0.769 109.433 108.800 -0.226 0.000 2.842 24 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.203 24 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.203 24 G C 0.103 174.826 174.900 -0.296 0.000 1.172 24 G CA 0.491 45.383 45.100 -0.347 0.000 0.843 24 G HN 0.277 nan 8.290 nan 0.000 0.516 25 I N 0.179 120.619 120.570 -0.216 0.000 2.406 25 I HA 0.530 4.700 4.170 -0.000 0.000 0.290 25 I C 0.645 176.647 176.117 -0.192 0.000 0.999 25 I CA -0.773 60.389 61.300 -0.230 0.000 1.124 25 I CB 2.083 40.021 38.000 -0.104 0.000 1.289 25 I HN 0.030 nan 8.210 nan 0.000 0.441 26 G N 3.528 112.192 108.800 -0.227 0.000 2.788 26 G HA2 0.285 4.245 3.960 -0.000 0.000 0.293 26 G HA3 0.285 4.245 3.960 -0.000 0.000 0.293 26 G C 0.356 175.181 174.900 -0.124 0.000 1.305 26 G CA -0.543 44.459 45.100 -0.163 0.000 1.005 26 G HN 0.654 nan 8.290 nan 0.000 0.496 27 K N -0.793 119.555 120.400 -0.087 0.000 2.293 27 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 27 K C 2.228 178.794 176.600 -0.057 0.000 1.045 27 K CA 1.798 58.052 56.287 -0.055 0.000 0.933 27 K CB -0.208 32.267 32.500 -0.043 0.000 0.736 27 K HN 0.441 nan 8.250 nan 0.000 0.463 28 A N 1.226 123.995 122.820 -0.084 0.000 1.831 28 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 28 A C 1.972 179.513 177.584 -0.073 0.000 1.223 28 A CA 1.009 53.003 52.037 -0.071 0.000 0.604 28 A CB -0.497 18.451 19.000 -0.086 0.000 0.878 28 A HN 0.271 nan 8.150 nan 0.000 0.450 29 R N -0.198 120.195 120.500 -0.180 0.000 2.154 29 R HA -0.184 4.156 4.340 -0.000 0.000 0.248 29 R C 2.337 178.630 176.300 -0.011 0.000 1.155 29 R CA 1.161 57.117 56.100 -0.240 0.000 0.979 29 R CB -0.548 29.195 30.300 -0.930 0.000 0.869 29 R HN 0.557 nan 8.270 nan 0.000 0.452 30 A N 1.725 124.516 122.820 -0.048 0.000 1.828 30 A HA -0.251 4.069 4.320 -0.000 0.000 0.215 30 A C 2.049 179.637 177.584 0.007 0.000 1.203 30 A CA 1.711 53.751 52.037 0.005 0.000 0.614 30 A CB -0.615 18.381 19.000 -0.006 0.000 0.844 30 A HN 0.290 nan 8.150 nan 0.000 0.445 31 K N -0.201 120.197 120.400 -0.004 0.000 2.127 31 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 31 K C 2.022 178.618 176.600 -0.006 0.000 1.047 31 K CA 2.081 58.365 56.287 -0.004 0.000 0.927 31 K CB -0.186 32.312 32.500 -0.003 0.000 0.716 31 K HN 0.675 nan 8.250 nan 0.000 0.450 32 E N -0.306 119.905 120.200 0.018 0.000 2.028 32 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 32 E C 1.899 178.420 176.600 -0.132 0.000 0.984 32 E CA 0.956 57.369 56.400 0.022 0.000 0.800 32 E CB -0.169 29.623 29.700 0.152 0.000 0.758 32 E HN 0.450 nan 8.360 nan 0.000 0.448 33 A N 1.425 124.123 122.820 -0.203 0.000 1.902 33 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 33 A C 2.232 179.615 177.584 -0.336 0.000 1.181 33 A CA 1.151 52.815 52.037 -0.621 0.000 0.623 33 A CB -0.753 18.029 19.000 -0.363 0.000 0.818 33 A HN 0.327 nan 8.150 nan 0.000 0.443 34 L N -0.954 120.183 121.223 -0.144 0.000 2.265 34 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 34 L C 2.494 179.323 176.870 -0.068 0.000 1.117 34 L CA 1.534 56.326 54.840 -0.079 0.000 0.782 34 L CB -0.449 41.589 42.059 -0.036 0.000 0.914 34 L HN 0.606 nan 8.230 nan 0.000 0.441 35 E N 0.829 120.982 120.200 -0.078 0.000 2.022 35 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 35 E C 1.164 177.744 176.600 -0.033 0.000 0.973 35 E CA 0.504 56.880 56.400 -0.039 0.000 0.816 35 E CB 0.226 29.914 29.700 -0.020 0.000 0.781 35 E HN 0.248 nan 8.360 nan 0.000 0.456 36 K N 0.248 120.617 120.400 -0.051 0.000 3.077 36 K HA 0.016 4.336 4.320 -0.000 0.000 0.269 36 K C -0.130 176.502 176.600 0.054 0.000 0.973 36 K CA 0.405 56.721 56.287 0.049 0.000 1.162 36 K CB 0.234 32.884 32.500 0.250 0.000 1.079 36 K HN 0.093 nan 8.250 nan 0.000 0.456 37 T N -1.194 113.358 114.554 -0.004 0.000 3.524 37 T HA 0.048 4.398 4.350 -0.000 0.000 0.300 37 T C 0.312 175.012 174.700 0.001 0.000 0.872 37 T CA 0.062 62.168 62.100 0.010 0.000 0.888 37 T CB 0.816 69.668 68.868 -0.026 0.000 1.216 37 T HN 0.444 nan 8.240 nan 0.000 0.724 38 G N 2.627 111.423 108.800 -0.006 0.000 2.290 38 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.270 38 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.270 38 G C -0.252 174.645 174.900 -0.004 0.000 0.891 38 G CA 0.286 45.384 45.100 -0.003 0.000 1.321 38 G HN 0.642 nan 8.290 nan 0.000 0.425 39 I N 0.595 121.160 120.570 -0.010 0.000 2.468 39 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 39 I C 0.517 176.630 176.117 -0.007 0.000 1.039 39 I CA -0.889 60.407 61.300 -0.007 0.000 1.074 39 I CB 1.801 39.796 38.000 -0.008 0.000 1.228 39 I HN 0.424 nan 8.210 nan 0.000 0.436 40 N N 7.769 126.467 118.700 -0.004 0.000 2.365 40 N HA -0.004 4.736 4.740 -0.000 0.000 0.265 40 N C -1.744 173.764 175.510 -0.003 0.000 1.288 40 N CA -0.889 52.160 53.050 -0.003 0.000 0.869 40 N CB 1.067 39.554 38.487 -0.001 0.000 1.071 40 N HN 0.316 nan 8.380 nan 0.000 0.480 41 P HA -0.064 nan 4.420 nan 0.000 0.223 41 P C 0.598 177.899 177.300 0.001 0.000 1.151 41 P CA 0.678 63.777 63.100 -0.001 0.000 0.787 41 P CB 0.181 31.881 31.700 -0.001 0.000 0.788 42 A N -0.357 122.463 122.820 0.000 0.000 2.067 42 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 42 A C 1.317 178.900 177.584 -0.001 0.000 1.158 42 A CA 1.248 53.285 52.037 0.000 0.000 0.661 42 A CB -1.729 17.271 19.000 0.000 0.000 0.801 42 A HN 0.321 nan 8.150 nan 0.000 0.452 43 T N -1.032 113.521 114.554 -0.002 0.000 2.916 43 T HA 0.402 4.753 4.350 -0.000 0.000 0.303 43 T C 0.091 174.787 174.700 -0.007 0.000 1.025 43 T CA -0.559 61.539 62.100 -0.004 0.000 1.142 43 T CB 0.368 69.234 68.868 -0.003 0.000 0.947 43 T HN 0.291 nan 8.240 nan 0.000 0.544 44 R N 2.951 123.446 120.500 -0.009 0.000 2.489 44 R HA 0.270 4.610 4.340 -0.000 0.000 0.287 44 R C 1.620 177.910 176.300 -0.016 0.000 1.053 44 R CA 0.023 56.114 56.100 -0.015 0.000 1.036 44 R CB 0.224 30.515 30.300 -0.016 0.000 0.966 44 R HN 0.635 nan 8.270 nan 0.000 0.432 45 V N 4.612 124.513 119.914 -0.022 0.000 2.250 45 V HA -0.413 3.707 4.120 -0.000 0.000 0.250 45 V C 2.114 178.198 176.094 -0.017 0.000 1.060 45 V CA 2.453 64.741 62.300 -0.021 0.000 1.030 45 V CB -0.734 31.069 31.823 -0.033 0.000 0.643 45 V HN 0.886 nan 8.190 nan 0.000 0.445 46 K N 0.336 120.723 120.400 -0.021 0.000 2.362 46 K HA -0.233 4.087 4.320 -0.000 0.000 0.202 46 K C 0.991 177.584 176.600 -0.011 0.000 1.045 46 K CA 2.128 58.405 56.287 -0.017 0.000 0.936 46 K CB -0.374 32.115 32.500 -0.019 0.000 0.747 46 K HN 0.461 nan 8.250 nan 0.000 0.467 47 D N 0.822 121.216 120.400 -0.010 0.000 2.368 47 D HA 0.157 4.797 4.640 -0.000 0.000 0.218 47 D C 0.372 176.669 176.300 -0.005 0.000 1.112 47 D CA -0.015 53.981 54.000 -0.007 0.000 0.834 47 D CB 0.191 40.987 40.800 -0.007 0.000 0.953 47 D HN 0.195 nan 8.370 nan 0.000 0.505 48 L N 0.355 121.575 121.223 -0.004 0.000 2.475 48 L HA 0.177 4.517 4.340 -0.000 0.000 0.253 48 L C 0.894 177.764 176.870 0.000 0.000 1.198 48 L CA 0.151 54.990 54.840 -0.001 0.000 0.814 48 L CB 0.657 42.716 42.059 -0.000 0.000 1.134 48 L HN -0.228 nan 8.230 nan 0.000 0.478 49 T N -0.313 114.242 114.554 0.002 0.000 2.867 49 T HA 0.068 4.418 4.350 -0.000 0.000 0.282 49 T C 0.765 175.468 174.700 0.005 0.000 1.000 49 T CA -0.417 61.685 62.100 0.003 0.000 1.042 49 T CB 1.743 70.613 68.868 0.003 0.000 0.973 49 T HN 0.611 nan 8.240 nan 0.000 0.465 50 E N 2.956 123.159 120.200 0.004 0.000 2.097 50 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 50 E C 2.120 178.725 176.600 0.008 0.000 1.000 50 E CA 2.021 58.425 56.400 0.006 0.000 0.804 50 E CB -0.413 29.290 29.700 0.005 0.000 0.740 50 E HN 0.720 nan 8.360 nan 0.000 0.454 51 A N 0.698 123.522 122.820 0.007 0.000 1.859 51 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 51 A C 2.132 179.722 177.584 0.011 0.000 1.198 51 A CA 2.087 54.128 52.037 0.008 0.000 0.629 51 A CB -0.815 18.189 19.000 0.007 0.000 0.830 51 A HN 0.441 nan 8.150 nan 0.000 0.446 52 E N -0.511 119.695 120.200 0.010 0.000 2.031 52 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 52 E C 1.997 178.606 176.600 0.015 0.000 0.994 52 E CA 1.331 57.738 56.400 0.011 0.000 0.800 52 E CB -0.436 29.268 29.700 0.007 0.000 0.752 52 E HN 0.340 nan 8.360 nan 0.000 0.447 53 V N 1.283 121.205 119.914 0.013 0.000 2.380 53 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 53 V C 2.310 178.418 176.094 0.023 0.000 1.063 53 V CA 1.525 63.836 62.300 0.017 0.000 1.055 53 V CB -0.403 31.428 31.823 0.013 0.000 0.657 53 V HN 0.138 nan 8.190 nan 0.000 0.455 54 V N -0.475 119.451 119.914 0.020 0.000 2.346 54 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 54 V C 2.505 178.615 176.094 0.027 0.000 1.037 54 V CA 2.070 64.383 62.300 0.022 0.000 1.029 54 V CB -0.760 31.072 31.823 0.015 0.000 0.663 54 V HN 0.462 nan 8.190 nan 0.000 0.454 55 R N -0.071 120.445 120.500 0.027 0.000 2.091 55 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 55 R C 2.383 178.715 176.300 0.054 0.000 1.136 55 R CA 1.690 57.811 56.100 0.035 0.000 0.959 55 R CB -0.332 29.985 30.300 0.029 0.000 0.856 55 R HN 0.473 nan 8.270 nan 0.000 0.437 56 L N 0.623 121.872 121.223 0.044 0.000 2.017 56 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 56 L C 2.822 179.737 176.870 0.075 0.000 1.073 56 L CA 1.596 56.464 54.840 0.047 0.000 0.745 56 L CB -0.372 41.706 42.059 0.031 0.000 0.894 56 L HN 0.278 nan 8.230 nan 0.000 0.432 57 R N -0.247 120.291 120.500 0.063 0.000 2.080 57 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 57 R C 2.118 178.461 176.300 0.072 0.000 1.137 57 R CA 1.850 57.992 56.100 0.069 0.000 0.943 57 R CB -0.160 30.170 30.300 0.050 0.000 0.846 57 R HN 0.371 nan 8.270 nan 0.000 0.431 58 E N 0.145 120.378 120.200 0.054 0.000 2.082 58 E HA -0.309 4.041 4.350 -0.000 0.000 0.215 58 E C 1.783 178.397 176.600 0.023 0.000 1.048 58 E CA 1.854 58.270 56.400 0.028 0.000 0.869 58 E CB -1.114 28.596 29.700 0.018 0.000 0.773 58 E HN 0.435 nan 8.360 nan 0.000 0.466 59 Y N 1.829 122.073 120.300 -0.094 0.000 2.014 59 Y HA -0.294 4.256 4.550 -0.000 0.000 0.270 59 Y C 2.605 178.352 175.900 -0.256 0.000 1.145 59 Y CA 1.752 59.741 58.100 -0.184 0.000 1.106 59 Y CB -0.807 37.553 38.460 -0.167 0.000 0.968 59 Y HN -0.138 nan 8.280 nan 0.000 0.484 60 V N 0.814 120.864 119.914 0.228 0.000 2.231 60 V HA -0.378 3.742 4.120 -0.000 0.000 0.250 60 V C 2.434 178.624 176.094 0.160 0.000 1.058 60 V CA 2.415 64.850 62.300 0.226 0.000 1.022 60 V CB -0.837 31.154 31.823 0.279 0.000 0.640 60 V HN 0.447 nan 8.190 nan 0.000 0.445 61 E N -0.019 120.247 120.200 0.111 0.000 2.114 61 E HA -0.270 4.080 4.350 -0.000 0.000 0.199 61 E C 1.950 178.570 176.600 0.033 0.000 1.008 61 E CA 2.088 58.535 56.400 0.078 0.000 0.810 61 E CB -0.407 29.323 29.700 0.049 0.000 0.739 61 E HN 0.755 nan 8.360 nan 0.000 0.456 62 N N -1.162 117.510 118.700 -0.047 0.000 2.454 62 N HA 0.003 4.743 4.740 -0.000 0.000 0.177 62 N C 1.559 176.949 175.510 -0.201 0.000 1.049 62 N CA 0.420 53.408 53.050 -0.103 0.000 0.887 62 N CB 0.447 38.859 38.487 -0.124 0.000 1.095 62 N HN -0.030 nan 8.380 nan 0.000 0.446 63 T N 0.448 114.759 114.554 -0.404 0.000 2.788 63 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 63 T C 0.141 174.574 174.700 -0.445 0.000 1.044 63 T CA 1.047 62.746 62.100 -0.668 0.000 1.139 63 T CB 0.061 68.144 68.868 -1.307 0.000 0.867 63 T HN 0.279 nan 8.240 nan 0.000 0.454 64 W N 0.781 122.106 121.300 0.042 0.000 2.929 64 W HA 0.574 5.234 4.660 0.000 0.000 0.345 64 W C -0.196 176.345 176.519 0.037 0.000 1.151 64 W CA -1.444 55.924 57.345 0.040 0.000 1.111 64 W CB 1.077 30.569 29.460 0.054 0.000 1.449 64 W HN -0.217 nan 8.180 nan 0.000 0.572 65 K N 1.657 122.231 120.400 0.289 0.000 2.227 65 K HA 0.595 4.915 4.320 -0.000 0.000 0.280 65 K C -0.619 176.083 176.600 0.170 0.000 1.041 65 K CA 0.014 56.407 56.287 0.177 0.000 0.905 65 K CB 0.550 33.124 32.500 0.124 0.000 1.068 65 K HN 0.478 nan 8.250 nan 0.000 0.470 66 L N 1.257 122.583 121.223 0.171 0.000 2.307 66 L HA 0.397 4.737 4.340 -0.000 0.000 0.252 66 L C -0.233 176.779 176.870 0.237 0.000 1.191 66 L CA -1.370 53.582 54.840 0.187 0.000 1.206 66 L CB 0.170 42.342 42.059 0.188 0.000 1.687 66 L HN 0.593 nan 8.230 nan 0.000 0.520 67 E N 1.174 121.543 120.200 0.282 0.000 3.655 67 E HA -0.260 4.090 4.350 -0.000 0.000 0.341 67 E C 1.049 177.696 176.600 0.079 0.000 0.802 67 E CA 1.332 57.843 56.400 0.184 0.000 1.088 67 E CB -0.234 29.531 29.700 0.109 0.000 1.016 67 E HN 0.829 nan 8.360 nan 0.000 0.497 68 G N 3.697 112.460 108.800 -0.062 0.000 3.922 68 G HA2 -0.535 3.425 3.960 -0.000 0.000 0.227 68 G HA3 -0.535 3.425 3.960 -0.000 0.000 0.227 68 G C 1.200 176.105 174.900 0.008 0.000 1.833 68 G CA 1.478 46.543 45.100 -0.058 0.000 1.954 68 G HN 0.687 nan 8.290 nan 0.000 0.832 69 E N 0.375 120.604 120.200 0.048 0.000 2.070 69 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 69 E C 2.596 179.246 176.600 0.083 0.000 1.004 69 E CA 1.477 57.911 56.400 0.058 0.000 0.805 69 E CB -0.275 29.464 29.700 0.066 0.000 0.744 69 E HN 0.599 nan 8.360 nan 0.000 0.451 70 L N 0.432 121.741 121.223 0.143 0.000 1.989 70 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 70 L C 2.750 179.736 176.870 0.194 0.000 1.071 70 L CA 1.747 56.699 54.840 0.187 0.000 0.749 70 L CB -0.293 41.942 42.059 0.294 0.000 0.890 70 L HN 0.209 nan 8.230 nan 0.000 0.431 71 R N -0.281 120.343 120.500 0.206 0.000 2.097 71 R HA -0.230 4.110 4.340 -0.000 0.000 0.236 71 R C 2.295 178.620 176.300 0.042 0.000 1.135 71 R CA 1.577 57.733 56.100 0.094 0.000 0.934 71 R CB -0.881 29.352 30.300 -0.110 0.000 0.846 71 R HN 0.489 nan 8.270 nan 0.000 0.431 72 A N 1.280 124.111 122.820 0.018 0.000 1.954 72 A HA -0.332 3.988 4.320 -0.000 0.000 0.222 72 A C 2.111 179.704 177.584 0.016 0.000 1.199 72 A CA 2.101 54.143 52.037 0.008 0.000 0.657 72 A CB -0.644 18.362 19.000 0.010 0.000 0.823 72 A HN 0.546 nan 8.150 nan 0.000 0.463 73 E N -0.584 119.636 120.200 0.034 0.000 2.006 73 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 73 E C 1.988 178.599 176.600 0.018 0.000 0.993 73 E CA 1.470 57.887 56.400 0.028 0.000 0.808 73 E CB -0.208 29.517 29.700 0.040 0.000 0.764 73 E HN 0.296 nan 8.360 nan 0.000 0.449 74 V N 1.722 121.656 119.914 0.032 0.000 2.278 74 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 74 V C 2.503 178.587 176.094 -0.016 0.000 1.062 74 V CA 2.132 64.442 62.300 0.016 0.000 1.038 74 V CB -1.083 30.768 31.823 0.047 0.000 0.646 74 V HN 0.489 nan 8.190 nan 0.000 0.447 75 A N -0.022 122.793 122.820 -0.009 0.000 1.873 75 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 75 A C 2.478 180.036 177.584 -0.043 0.000 1.193 75 A CA 2.671 54.688 52.037 -0.033 0.000 0.629 75 A CB -1.060 17.926 19.000 -0.023 0.000 0.826 75 A HN 0.651 nan 8.150 nan 0.000 0.447 76 A N 0.116 122.922 122.820 -0.024 0.000 1.873 76 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 76 A C 2.009 179.574 177.584 -0.031 0.000 1.193 76 A CA 2.027 54.051 52.037 -0.022 0.000 0.629 76 A CB -0.833 18.163 19.000 -0.007 0.000 0.826 76 A HN 0.589 nan 8.150 nan 0.000 0.447 77 N N 0.182 118.864 118.700 -0.030 0.000 2.018 77 N HA -0.170 4.570 4.740 -0.000 0.000 0.196 77 N C 1.739 177.209 175.510 -0.067 0.000 1.043 77 N CA 1.891 54.920 53.050 -0.034 0.000 0.856 77 N CB -0.557 37.915 38.487 -0.025 0.000 1.042 77 N HN 0.580 nan 8.380 nan 0.000 0.423 78 I N 1.377 121.872 120.570 -0.126 0.000 2.248 78 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 78 I C 2.524 178.551 176.117 -0.150 0.000 1.107 78 I CA 1.151 62.307 61.300 -0.240 0.000 1.373 78 I CB -0.278 37.480 38.000 -0.404 0.000 1.055 78 I HN 0.219 nan 8.210 nan 0.000 0.418 79 K N 1.169 121.513 120.400 -0.095 0.000 2.097 79 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 79 K C 2.353 178.933 176.600 -0.033 0.000 1.049 79 K CA 1.212 57.467 56.287 -0.055 0.000 0.933 79 K CB -0.097 32.380 32.500 -0.038 0.000 0.717 79 K HN 0.185 nan 8.250 nan 0.000 0.442 80 R N 0.783 121.265 120.500 -0.029 0.000 2.083 80 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 80 R C 2.439 178.737 176.300 -0.003 0.000 1.137 80 R CA 1.417 57.510 56.100 -0.012 0.000 0.951 80 R CB -0.352 29.944 30.300 -0.008 0.000 0.851 80 R HN 0.252 nan 8.270 nan 0.000 0.434 81 L N 0.187 121.406 121.223 -0.006 0.000 2.079 81 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 81 L C 2.560 179.447 176.870 0.029 0.000 1.081 81 L CA 1.493 56.346 54.840 0.022 0.000 0.752 81 L CB -0.208 41.877 42.059 0.043 0.000 0.896 81 L HN 0.357 nan 8.230 nan 0.000 0.433 82 M N -1.270 118.338 119.600 0.012 0.000 2.236 82 M HA -0.141 4.339 4.480 -0.000 0.000 0.266 82 M C 1.653 177.961 176.300 0.014 0.000 1.070 82 M CA 1.237 56.548 55.300 0.018 0.000 1.137 82 M CB -0.544 32.061 32.600 0.008 0.000 1.378 82 M HN 0.105 nan 8.290 nan 0.000 0.426 83 D N 1.646 122.050 120.400 0.006 0.000 2.104 83 D HA -0.045 4.595 4.640 -0.000 0.000 0.194 83 D C 0.871 177.179 176.300 0.013 0.000 0.994 83 D CA 0.959 54.963 54.000 0.007 0.000 0.830 83 D CB -0.394 40.407 40.800 0.003 0.000 0.959 83 D HN 0.454 nan 8.370 nan 0.000 0.452 84 I N -1.188 119.392 120.570 0.017 0.000 2.379 84 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 84 I C 1.083 177.217 176.117 0.030 0.000 1.063 84 I CA -0.625 60.688 61.300 0.022 0.000 1.351 84 I CB 1.171 39.185 38.000 0.024 0.000 1.410 84 I HN -0.166 nan 8.210 nan 0.000 0.505 85 G N 6.887 115.705 108.800 0.030 0.000 3.157 85 G HA2 0.061 4.021 3.960 -0.000 0.000 0.232 85 G HA3 0.061 4.021 3.960 -0.000 0.000 0.232 85 G C 0.572 175.504 174.900 0.055 0.000 0.989 85 G CA -0.124 44.998 45.100 0.038 0.000 1.826 85 G HN 0.960 nan 8.290 nan 0.000 0.580 86 C N -1.450 117.886 119.300 0.061 0.000 2.422 86 C HA 0.547 5.007 4.460 -0.000 0.000 0.364 86 C C 1.638 176.702 174.990 0.123 0.000 1.251 86 C CA -1.453 57.620 59.018 0.091 0.000 2.441 86 C CB 0.592 28.381 27.740 0.082 0.000 2.393 86 C HN 0.506 nan 8.230 nan 0.000 0.606 87 Y N 1.554 121.863 120.300 0.015 0.000 2.030 87 Y HA -0.147 4.403 4.550 -0.000 0.000 0.274 87 Y C 2.899 178.804 175.900 0.009 0.000 1.153 87 Y CA 2.691 60.795 58.100 0.008 0.000 1.115 87 Y CB -0.627 37.833 38.460 0.000 0.000 0.969 87 Y HN 0.837 nan 8.280 nan 0.000 0.488 88 R N -0.442 120.056 120.500 -0.002 0.000 2.133 88 R HA -0.255 4.085 4.340 -0.000 0.000 0.245 88 R C 2.467 178.733 176.300 -0.057 0.000 1.137 88 R CA 1.798 57.846 56.100 -0.086 0.000 0.947 88 R CB -1.143 29.189 30.300 0.055 0.000 0.865 88 R HN 0.613 nan 8.270 nan 0.000 0.437 89 G N 0.655 109.478 108.800 0.038 0.000 2.446 89 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 89 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 89 G C 1.464 176.372 174.900 0.012 0.000 1.168 89 G CA 0.529 45.676 45.100 0.078 0.000 0.771 89 G HN 0.236 nan 8.290 nan 0.000 0.551 90 L N -0.050 121.137 121.223 -0.060 0.000 2.013 90 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 90 L C 3.292 180.071 176.870 -0.152 0.000 1.073 90 L CA 1.288 56.076 54.840 -0.087 0.000 0.753 90 L CB -0.210 41.798 42.059 -0.085 0.000 0.890 90 L HN 0.162 nan 8.230 nan 0.000 0.432 91 R N -0.899 119.414 120.500 -0.313 0.000 2.083 91 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 91 R C 2.101 178.275 176.300 -0.209 0.000 1.137 91 R CA 1.280 57.183 56.100 -0.328 0.000 0.951 91 R CB -1.410 28.598 30.300 -0.488 0.000 0.851 91 R HN 0.530 nan 8.270 nan 0.000 0.434 92 H N 0.481 119.481 119.070 -0.117 0.000 2.387 92 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 92 H C 2.198 177.493 175.328 -0.056 0.000 1.099 92 H CA 1.665 57.670 56.048 -0.071 0.000 1.315 92 H CB -0.074 29.655 29.762 -0.055 0.000 1.380 92 H HN 0.193 nan 8.280 nan 0.000 0.513 93 R N 0.914 121.451 120.500 0.062 0.000 2.120 93 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 93 R C 1.600 177.901 176.300 0.002 0.000 1.123 93 R CA 1.027 57.142 56.100 0.025 0.000 0.975 93 R CB 0.221 30.527 30.300 0.010 0.000 0.866 93 R HN 0.144 nan 8.270 nan 0.000 0.446 94 R N -0.503 119.982 120.500 -0.024 0.000 2.334 94 R HA 0.146 4.486 4.340 -0.000 0.000 0.216 94 R C 0.624 176.905 176.300 -0.032 0.000 0.905 94 R CA 0.681 56.763 56.100 -0.030 0.000 1.064 94 R CB 0.558 30.831 30.300 -0.044 0.000 1.046 94 R HN 0.428 nan 8.270 nan 0.000 0.508 95 G N 2.243 111.025 108.800 -0.030 0.000 2.323 95 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.292 95 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.292 95 G C -0.125 174.745 174.900 -0.051 0.000 1.040 95 G CA 0.318 45.402 45.100 -0.026 0.000 0.942 95 G HN 0.196 nan 8.290 nan 0.000 0.506 96 L N -0.985 120.183 121.223 -0.093 0.000 2.286 96 L HA 0.591 4.931 4.340 -0.000 0.000 0.265 96 L C -1.887 174.906 176.870 -0.128 0.000 1.012 96 L CA -2.886 51.900 54.840 -0.090 0.000 0.818 96 L CB 1.709 43.718 42.059 -0.083 0.000 1.337 96 L HN -0.137 nan 8.230 nan 0.000 0.438 97 P HA -0.079 nan 4.420 nan 0.000 0.268 97 P C 0.025 177.233 177.300 -0.153 0.000 1.189 97 P CA 0.201 63.243 63.100 -0.095 0.000 0.771 97 P CB 0.590 32.261 31.700 -0.049 0.000 0.822 98 V N 2.415 122.233 119.914 -0.160 0.000 3.473 98 V HA 0.102 4.222 4.120 -0.000 0.000 0.253 98 V C 1.295 177.345 176.094 -0.073 0.000 1.340 98 V CA 0.709 62.889 62.300 -0.199 0.000 1.103 98 V CB -0.286 31.341 31.823 -0.328 0.000 0.881 98 V HN 0.440 nan 8.190 nan 0.000 0.451 99 R N 1.620 122.095 120.500 -0.040 0.000 3.732 99 R HA 0.345 4.685 4.340 -0.000 0.000 0.258 99 R C 1.164 177.472 176.300 0.014 0.000 1.661 99 R CA 0.498 56.596 56.100 -0.003 0.000 1.424 99 R CB -0.248 30.049 30.300 -0.005 0.000 1.308 99 R HN 0.450 nan 8.270 nan 0.000 0.634 100 G N 1.897 110.718 108.800 0.034 0.000 2.371 100 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.299 100 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.299 100 G C -0.323 174.593 174.900 0.028 0.000 1.014 100 G CA 0.230 45.361 45.100 0.051 0.000 1.097 100 G HN 0.384 nan 8.290 nan 0.000 0.512 101 Q N -0.953 118.856 119.800 0.016 0.000 2.248 101 Q HA 0.654 4.994 4.340 -0.000 0.000 0.263 101 Q C 0.759 176.765 176.000 0.010 0.000 1.007 101 Q CA -0.917 54.890 55.803 0.008 0.000 0.877 101 Q CB 0.964 29.700 28.738 -0.002 0.000 1.315 101 Q HN 0.699 nan 8.270 nan 0.000 0.454 102 R N -0.584 119.920 120.500 0.007 0.000 2.734 102 R HA 0.164 4.504 4.340 -0.000 0.000 0.266 102 R C 0.293 176.595 176.300 0.004 0.000 1.044 102 R CA 0.684 56.788 56.100 0.007 0.000 1.128 102 R CB 0.088 30.390 30.300 0.004 0.000 1.010 102 R HN 0.846 nan 8.270 nan 0.000 0.461 103 T N -1.891 112.666 114.554 0.006 0.000 2.969 103 T HA 0.106 4.456 4.350 -0.000 0.000 0.258 103 T C 1.641 176.342 174.700 0.001 0.000 0.962 103 T CA -0.339 61.762 62.100 0.002 0.000 0.903 103 T CB -0.037 68.833 68.868 0.003 0.000 1.177 103 T HN 0.641 nan 8.240 nan 0.000 0.511 104 R N 2.065 122.567 120.500 0.003 0.000 2.122 104 R HA -0.077 4.263 4.340 -0.000 0.000 0.236 104 R C 1.084 177.385 176.300 0.000 0.000 1.129 104 R CA 2.277 58.378 56.100 0.002 0.000 0.925 104 R CB -0.747 29.554 30.300 0.003 0.000 0.850 104 R HN 0.639 nan 8.270 nan 0.000 0.431 105 T N -1.571 112.983 114.554 -0.000 0.000 2.910 105 T HA 0.330 4.680 4.350 -0.000 0.000 0.279 105 T C 0.139 174.837 174.700 -0.002 0.000 0.989 105 T CA -0.737 61.362 62.100 -0.001 0.000 0.968 105 T CB 1.236 70.103 68.868 -0.001 0.000 1.135 105 T HN 0.481 nan 8.240 nan 0.000 0.562 106 N N 0.671 119.370 118.700 -0.003 0.000 1.279 106 N HA -0.304 4.436 4.740 -0.000 0.000 0.104 106 N C 0.998 176.504 175.510 -0.006 0.000 0.824 106 N CA 1.960 55.008 53.050 -0.004 0.000 0.843 106 N CB -1.689 36.795 38.487 -0.004 0.000 0.916 106 N HN 2.160 nan 8.380 nan 0.000 0.671 107 A N -1.848 120.968 122.820 -0.007 0.000 2.905 107 A HA -0.271 4.049 4.320 -0.000 0.000 0.260 107 A C 1.371 178.949 177.584 -0.010 0.000 1.398 107 A CA 1.919 53.950 52.037 -0.011 0.000 0.840 107 A CB -1.190 17.803 19.000 -0.012 0.000 1.059 107 A HN 0.515 nan 8.150 nan 0.000 0.647 108 R N -0.671 119.825 120.500 -0.008 0.000 2.115 108 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 108 R C 2.015 178.311 176.300 -0.006 0.000 1.100 108 R CA 1.734 57.830 56.100 -0.006 0.000 0.980 108 R CB -1.388 28.909 30.300 -0.005 0.000 0.875 108 R HN 0.658 nan 8.270 nan 0.000 0.445 109 T N 0.884 115.434 114.554 -0.007 0.000 2.833 109 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 109 T C 1.877 176.574 174.700 -0.005 0.000 1.054 109 T CA 1.547 63.644 62.100 -0.005 0.000 1.135 109 T CB -0.069 68.796 68.868 -0.005 0.000 0.869 109 T HN 0.088 nan 8.240 nan 0.000 0.466 110 R N 0.714 121.208 120.500 -0.010 0.000 2.140 110 R HA 0.199 4.539 4.340 -0.000 0.000 0.213 110 R C 2.057 178.350 176.300 -0.012 0.000 1.059 110 R CA 1.012 57.104 56.100 -0.013 0.000 1.000 110 R CB 0.101 30.385 30.300 -0.027 0.000 0.910 110 R HN 0.218 nan 8.270 nan 0.000 0.455 111 K N -0.841 119.552 120.400 -0.011 0.000 2.314 111 K HA 0.245 4.565 4.320 -0.000 0.000 0.198 111 K C 0.788 177.385 176.600 -0.006 0.000 1.045 111 K CA 0.504 56.785 56.287 -0.010 0.000 0.988 111 K CB 0.405 32.900 32.500 -0.010 0.000 0.783 111 K HN 0.322 nan 8.250 nan 0.000 0.484 112 G N 1.807 110.604 108.800 -0.005 0.000 2.512 112 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.240 112 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.240 112 G C -2.488 172.410 174.900 -0.003 0.000 1.246 112 G CA -0.450 44.648 45.100 -0.003 0.000 0.919 112 G HN 0.093 nan 8.290 nan 0.000 0.577 113 P HA 0.279 nan 4.420 nan 0.000 0.270 113 P C -0.382 176.917 177.300 -0.002 0.000 1.223 113 P CA -0.026 63.073 63.100 -0.002 0.000 0.785 113 P CB 0.342 32.041 31.700 -0.002 0.000 0.923 114 R N 1.685 122.184 120.500 -0.002 0.000 2.248 114 R HA 0.138 4.478 4.340 -0.000 0.000 0.337 114 R C 0.105 176.404 176.300 -0.002 0.000 1.085 114 R CA -0.336 55.762 56.100 -0.002 0.000 0.934 114 R CB -0.040 30.258 30.300 -0.002 0.000 1.034 114 R HN 0.291 nan 8.270 nan 0.000 0.465 115 K N 2.276 122.674 120.400 -0.002 0.000 2.155 115 K HA 0.068 4.388 4.320 -0.000 0.000 0.240 115 K C -0.051 176.548 176.600 -0.001 0.000 1.193 115 K CA 0.054 56.340 56.287 -0.001 0.000 1.104 115 K CB 0.314 32.813 32.500 -0.002 0.000 1.558 115 K HN 0.375 nan 8.250 nan 0.000 0.313 116 T N 0.387 114.940 114.554 -0.001 0.000 2.855 116 T HA 0.249 4.599 4.350 -0.000 0.000 0.314 116 T C 0.886 175.586 174.700 -0.001 0.000 1.077 116 T CA -0.341 61.758 62.100 -0.001 0.000 1.095 116 T CB 0.636 69.503 68.868 -0.001 0.000 0.987 116 T HN 0.346 nan 8.240 nan 0.000 0.546 117 V N -2.071 117.843 119.914 -0.000 0.000 4.247 117 V HA 0.981 5.101 4.120 -0.000 0.000 0.311 117 V C -1.309 174.785 176.094 -0.000 0.000 1.570 117 V CA -0.873 61.427 62.300 -0.000 0.000 0.886 117 V CB 1.189 33.012 31.823 -0.000 0.000 1.146 117 V HN 1.052 nan 8.190 nan 0.000 0.470 118 A N 0.010 122.830 122.820 0.000 0.000 2.385 118 A HA 0.929 5.249 4.320 -0.000 0.000 0.290 118 A C 0.004 177.588 177.584 0.000 0.000 1.094 118 A CA 0.100 52.137 52.037 0.000 0.000 0.729 118 A CB 0.706 19.706 19.000 0.000 0.000 1.194 118 A HN 1.894 nan 8.150 nan 0.000 0.442 119 G N 0.544 109.345 108.800 0.000 0.000 2.510 119 G HA2 0.465 4.425 3.960 -0.000 0.000 0.280 119 G HA3 0.465 4.425 3.960 -0.000 0.000 0.280 119 G C 0.088 174.988 174.900 0.000 0.000 1.386 119 G CA -0.714 44.386 45.100 0.000 0.000 1.047 119 G HN 0.780 nan 8.290 nan 0.000 0.527 120 K N -0.001 120.399 120.400 0.000 0.000 2.402 120 K HA 0.058 4.378 4.320 -0.000 0.000 0.279 120 K C 0.691 177.291 176.600 0.000 0.000 1.082 120 K CA 0.599 56.886 56.287 0.000 0.000 1.080 120 K CB 0.165 32.666 32.500 0.000 0.000 0.899 120 K HN 0.370 nan 8.250 nan 0.000 0.469 121 K N 3.257 123.657 120.400 0.000 0.000 2.410 121 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 121 K C 0.044 176.644 176.600 0.000 0.000 1.023 121 K CA -0.043 56.244 56.287 0.000 0.000 1.149 121 K CB 0.358 32.858 32.500 0.000 0.000 0.859 121 K HN 0.214 nan 8.250 nan 0.000 0.514 122 K N 1.480 121.880 120.400 0.000 0.000 3.045 122 K HA 0.346 4.666 4.320 -0.000 0.000 0.211 122 K C -1.556 175.044 176.600 -0.000 0.000 1.141 122 K CA -0.397 55.890 56.287 0.000 0.000 1.036 122 K CB 0.935 33.435 32.500 0.000 0.000 0.851 122 K HN 0.095 nan 8.250 nan 0.000 0.462 123 A N 0.640 123.460 122.820 -0.000 0.000 2.573 123 A HA 0.471 4.791 4.320 -0.000 0.000 0.299 123 A C -2.888 174.696 177.584 -0.000 0.000 1.060 123 A CA -1.112 50.925 52.037 -0.000 0.000 0.736 123 A CB 0.528 19.528 19.000 -0.000 0.000 1.280 123 A HN 0.163 nan 8.150 nan 0.000 0.401 124 P HA 0.245 nan 4.420 nan 0.000 0.263 124 P C 0.721 178.021 177.300 -0.000 0.000 1.247 124 P CA -0.129 62.971 63.100 -0.000 0.000 0.876 124 P CB 0.562 32.261 31.700 -0.000 0.000 0.928 125 R N 2.786 123.286 120.500 -0.000 0.000 2.236 125 R HA -0.003 4.337 4.340 -0.000 0.000 0.208 125 R C 0.464 176.764 176.300 -0.000 0.000 1.036 125 R CA 0.527 56.627 56.100 -0.000 0.000 1.001 125 R CB -0.805 29.495 30.300 -0.000 0.000 0.896 125 R HN 0.228 nan 8.270 nan 0.000 0.464 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543