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_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKT 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 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 R N 1.212 121.735 120.500 0.039 0.000 3.152 3 R HA 0.100 4.440 4.340 -0.000 0.000 0.209 3 R C 0.781 177.110 176.300 0.048 0.000 1.649 3 R CA -0.259 55.866 56.100 0.042 0.000 1.185 3 R CB -0.511 29.809 30.300 0.034 0.000 1.258 3 R HN 0.587 nan 8.270 nan 0.000 0.656 4 I N 0.743 121.348 120.570 0.059 0.000 2.142 4 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 4 I C 1.626 177.787 176.117 0.074 0.000 1.078 4 I CA 1.369 62.710 61.300 0.068 0.000 1.343 4 I CB -1.124 36.924 38.000 0.080 0.000 1.046 4 I HN 0.393 nan 8.210 nan 0.000 0.405 5 A N 0.075 122.942 122.820 0.078 0.000 3.179 5 A HA 0.596 4.916 4.320 -0.000 0.000 0.213 5 A C 1.710 179.329 177.584 0.058 0.000 1.752 5 A CA 0.220 52.304 52.037 0.078 0.000 0.857 5 A CB -1.028 18.027 19.000 0.093 0.000 1.798 5 A HN 0.307 nan 8.150 nan 0.000 0.606 6 G N -1.173 107.658 108.800 0.052 0.000 2.771 6 G HA2 0.047 4.007 3.960 -0.000 0.000 0.214 6 G HA3 0.047 4.007 3.960 -0.000 0.000 0.214 6 G C 0.394 175.312 174.900 0.031 0.000 1.331 6 G CA 1.728 46.849 45.100 0.035 0.000 0.812 6 G HN 1.034 nan 8.290 nan 0.000 0.628 7 V N 1.084 121.015 119.914 0.028 0.000 2.592 7 V HA 0.397 4.517 4.120 -0.000 0.000 0.278 7 V C -0.688 175.425 176.094 0.032 0.000 1.087 7 V CA -0.161 62.154 62.300 0.024 0.000 1.282 7 V CB 0.279 32.110 31.823 0.012 0.000 1.543 7 V HN 0.392 nan 8.190 nan 0.000 0.606 8 E N 1.684 121.911 120.200 0.046 0.000 2.316 8 E HA 0.527 4.877 4.350 -0.000 0.000 0.254 8 E C -1.415 175.227 176.600 0.070 0.000 0.902 8 E CA -0.584 55.853 56.400 0.060 0.000 0.801 8 E CB 2.509 32.257 29.700 0.080 0.000 1.270 8 E HN 0.346 nan 8.360 nan 0.000 0.414 9 I N 4.711 125.320 120.570 0.065 0.000 2.371 9 I HA 0.242 4.412 4.170 -0.000 0.000 0.282 9 I C -2.142 174.030 176.117 0.092 0.000 1.031 9 I CA -1.945 59.396 61.300 0.068 0.000 1.180 9 I CB 0.730 38.759 38.000 0.049 0.000 1.336 9 I HN 0.215 nan 8.210 nan 0.000 0.467 10 P HA 0.440 nan 4.420 nan 0.000 0.281 10 P C -0.569 176.795 177.300 0.106 0.000 1.252 10 P CA -0.495 62.701 63.100 0.160 0.000 0.778 10 P CB 1.332 33.113 31.700 0.136 0.000 0.895 11 R N 1.493 122.061 120.500 0.114 0.000 2.930 11 R HA 0.306 4.646 4.340 -0.000 0.000 0.257 11 R C 0.309 176.649 176.300 0.065 0.000 1.107 11 R CA -0.987 55.158 56.100 0.074 0.000 0.999 11 R CB 0.666 31.002 30.300 0.061 0.000 1.209 11 R HN 0.331 nan 8.270 nan 0.000 0.486 12 N N 1.400 120.127 118.700 0.045 0.000 2.691 12 N HA -0.222 4.518 4.740 -0.000 0.000 0.257 12 N C -1.100 174.430 175.510 0.033 0.000 0.966 12 N CA 1.485 54.556 53.050 0.035 0.000 0.810 12 N CB -0.610 37.897 38.487 0.034 0.000 0.932 12 N HN 0.374 nan 8.380 nan 0.000 0.546 13 K N -0.455 119.961 120.400 0.026 0.000 2.522 13 K HA 0.345 4.665 4.320 -0.000 0.000 0.275 13 K C -0.160 176.436 176.600 -0.006 0.000 1.006 13 K CA -0.977 55.315 56.287 0.008 0.000 0.890 13 K CB 2.163 34.664 32.500 0.001 0.000 1.475 13 K HN 0.112 nan 8.250 nan 0.000 0.441 14 R N 0.165 120.654 120.500 -0.018 0.000 2.643 14 R HA 0.059 4.399 4.340 -0.000 0.000 0.270 14 R C 1.016 177.298 176.300 -0.030 0.000 1.061 14 R CA -0.309 55.780 56.100 -0.019 0.000 1.107 14 R CB -0.049 30.240 30.300 -0.019 0.000 0.999 14 R HN 0.495 nan 8.270 nan 0.000 0.460 15 V N -1.148 118.757 119.914 -0.016 0.000 2.809 15 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 15 V C 1.557 177.641 176.094 -0.017 0.000 1.080 15 V CA 1.606 63.900 62.300 -0.010 0.000 1.102 15 V CB -0.818 31.009 31.823 0.008 0.000 0.705 15 V HN 0.925 nan 8.190 nan 0.000 0.475 16 D N 1.336 121.724 120.400 -0.021 0.000 2.218 16 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 16 D C 1.861 178.127 176.300 -0.056 0.000 0.976 16 D CA 1.734 55.721 54.000 -0.023 0.000 0.853 16 D CB -0.475 40.314 40.800 -0.018 0.000 0.939 16 D HN 0.480 nan 8.370 nan 0.000 0.481 17 V N 0.553 120.411 119.914 -0.092 0.000 2.949 17 V HA 0.164 4.284 4.120 -0.000 0.000 0.245 17 V C 2.717 178.641 176.094 -0.283 0.000 1.086 17 V CA 0.785 62.980 62.300 -0.175 0.000 1.097 17 V CB -0.230 31.488 31.823 -0.175 0.000 0.762 17 V HN 0.311 nan 8.190 nan 0.000 0.470 18 A N 0.630 123.337 122.820 -0.188 0.000 1.883 18 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 18 A C 2.129 179.654 177.584 -0.098 0.000 1.186 18 A CA 1.554 53.495 52.037 -0.159 0.000 0.624 18 A CB -0.546 18.432 19.000 -0.038 0.000 0.822 18 A HN 0.365 nan 8.150 nan 0.000 0.444 19 L N 0.149 121.346 121.223 -0.044 0.000 2.127 19 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 19 L C 2.631 179.494 176.870 -0.013 0.000 1.089 19 L CA 2.308 57.155 54.840 0.011 0.000 0.757 19 L CB -2.110 39.975 42.059 0.045 0.000 0.899 19 L HN 0.413 nan 8.230 nan 0.000 0.434 20 T N -0.909 113.590 114.554 -0.092 0.000 2.653 20 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 20 T C 1.672 176.387 174.700 0.025 0.000 1.035 20 T CA 1.481 63.525 62.100 -0.093 0.000 1.154 20 T CB -0.558 68.194 68.868 -0.195 0.000 0.862 20 T HN 0.360 nan 8.240 nan 0.000 0.441 21 Y N 0.827 121.132 120.300 0.007 0.000 2.751 21 Y HA 0.122 4.672 4.550 -0.000 0.000 0.310 21 Y C 0.754 176.672 175.900 0.030 0.000 1.176 21 Y CA -0.557 57.553 58.100 0.016 0.000 1.360 21 Y CB -0.599 37.873 38.460 0.021 0.000 0.999 21 Y HN 0.241 nan 8.280 nan 0.000 0.532 22 I N -0.638 120.029 120.570 0.162 0.000 2.437 22 I HA 0.041 4.211 4.170 -0.000 0.000 0.298 22 I C -0.467 175.710 176.117 0.099 0.000 0.984 22 I CA -1.058 60.320 61.300 0.130 0.000 1.214 22 I CB 0.857 38.920 38.000 0.105 0.000 1.365 22 I HN -0.099 nan 8.210 nan 0.000 0.469 23 Y N 4.575 124.884 120.300 0.015 0.000 2.531 23 Y HA 0.425 4.975 4.550 -0.000 0.000 0.347 23 Y C 0.977 176.848 175.900 -0.047 0.000 1.024 23 Y CA 0.617 58.709 58.100 -0.014 0.000 1.306 23 Y CB 0.332 38.788 38.460 -0.007 0.000 1.149 23 Y HN 0.793 nan 8.280 nan 0.000 0.527 24 G N 4.639 113.333 108.800 -0.176 0.000 2.192 24 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.193 24 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.193 24 G C -0.720 173.970 174.900 -0.350 0.000 0.999 24 G CA -0.080 44.898 45.100 -0.204 0.000 0.659 24 G HN 0.516 nan 8.290 nan 0.000 0.503 25 I N 1.074 121.501 120.570 -0.239 0.000 2.534 25 I HA 0.672 4.842 4.170 -0.000 0.000 0.286 25 I C 0.789 176.815 176.117 -0.151 0.000 1.094 25 I CA 0.169 61.336 61.300 -0.222 0.000 1.055 25 I CB 1.635 39.592 38.000 -0.072 0.000 1.225 25 I HN 0.228 nan 8.210 nan 0.000 0.435 26 G N 3.289 111.990 108.800 -0.164 0.000 3.194 26 G HA2 0.307 4.267 3.960 -0.000 0.000 0.160 26 G HA3 0.307 4.267 3.960 -0.000 0.000 0.160 26 G C 0.499 175.353 174.900 -0.076 0.000 1.267 26 G CA -0.152 44.879 45.100 -0.114 0.000 0.962 26 G HN 0.409 nan 8.290 nan 0.000 0.612 27 K N -0.552 119.809 120.400 -0.064 0.000 2.262 27 K HA 0.343 4.663 4.320 -0.000 0.000 0.200 27 K C 2.273 178.858 176.600 -0.024 0.000 1.049 27 K CA 1.394 57.656 56.287 -0.042 0.000 0.979 27 K CB -0.227 32.250 32.500 -0.037 0.000 0.773 27 K HN 0.319 nan 8.250 nan 0.000 0.474 28 A N 0.629 123.429 122.820 -0.033 0.000 1.835 28 A HA 0.001 4.321 4.320 -0.000 0.000 0.213 28 A C 1.889 179.485 177.584 0.021 0.000 1.210 28 A CA 0.927 52.959 52.037 -0.009 0.000 0.605 28 A CB -0.404 18.582 19.000 -0.024 0.000 0.860 28 A HN 0.231 nan 8.150 nan 0.000 0.447 29 R N -0.159 120.318 120.500 -0.038 0.000 2.397 29 R HA -0.038 4.302 4.340 -0.000 0.000 0.213 29 R C 1.888 178.276 176.300 0.146 0.000 1.102 29 R CA 0.672 56.769 56.100 -0.005 0.000 1.040 29 R CB -0.293 29.745 30.300 -0.436 0.000 0.844 29 R HN 0.550 nan 8.270 nan 0.000 0.478 30 A N 0.744 123.610 122.820 0.077 0.000 1.924 30 A HA -0.013 4.307 4.320 -0.000 0.000 0.211 30 A C 1.576 179.217 177.584 0.096 0.000 1.198 30 A CA 0.624 52.713 52.037 0.088 0.000 0.657 30 A CB 0.194 19.207 19.000 0.023 0.000 0.852 30 A HN 0.099 nan 8.150 nan 0.000 0.454 31 K N -0.199 120.245 120.400 0.073 0.000 2.458 31 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 31 K C 1.303 177.958 176.600 0.091 0.000 1.024 31 K CA 0.176 56.500 56.287 0.062 0.000 1.108 31 K CB 0.334 32.855 32.500 0.034 0.000 0.846 31 K HN 0.420 nan 8.250 nan 0.000 0.518 32 E N 0.519 120.814 120.200 0.159 0.000 2.307 32 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 32 E C 0.571 177.334 176.600 0.272 0.000 0.975 32 E CA 0.243 56.778 56.400 0.224 0.000 0.878 32 E CB 0.422 30.319 29.700 0.327 0.000 0.845 32 E HN 0.176 nan 8.360 nan 0.000 0.488 33 A N 1.091 124.101 122.820 0.316 0.000 2.734 33 A HA 0.288 4.608 4.320 -0.000 0.000 0.279 33 A C 1.210 178.838 177.584 0.075 0.000 1.386 33 A CA -0.103 52.116 52.037 0.304 0.000 0.987 33 A CB -0.288 18.978 19.000 0.443 0.000 1.041 33 A HN 0.210 nan 8.150 nan 0.000 0.569 34 L N -1.574 119.658 121.223 0.016 0.000 2.854 34 L HA 0.121 4.461 4.340 -0.000 0.000 0.249 34 L C 2.007 178.836 176.870 -0.068 0.000 1.091 34 L CA 0.626 55.451 54.840 -0.025 0.000 0.935 34 L CB 0.168 42.231 42.059 0.006 0.000 1.367 34 L HN 0.627 nan 8.230 nan 0.000 0.524 35 E N -0.295 119.865 120.200 -0.067 0.000 2.489 35 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 35 E C 1.089 177.594 176.600 -0.158 0.000 1.057 35 E CA 0.257 56.610 56.400 -0.079 0.000 0.866 35 E CB 0.360 30.041 29.700 -0.032 0.000 0.916 35 E HN 0.157 nan 8.360 nan 0.000 0.500 36 K N 0.403 120.619 120.400 -0.308 0.000 2.502 36 K HA 0.067 4.387 4.320 -0.000 0.000 0.211 36 K C 1.817 178.075 176.600 -0.571 0.000 1.259 36 K CA 1.212 57.182 56.287 -0.528 0.000 0.983 36 K CB 1.138 33.074 32.500 -0.940 0.000 1.054 36 K HN 0.254 nan 8.250 nan 0.000 0.572 37 T N -2.458 111.831 114.554 -0.440 0.000 3.040 37 T HA 0.148 4.498 4.350 -0.000 0.000 0.252 37 T C 1.039 175.658 174.700 -0.136 0.000 1.064 37 T CA 0.709 62.658 62.100 -0.251 0.000 1.110 37 T CB 0.192 68.978 68.868 -0.137 0.000 0.921 37 T HN 0.203 nan 8.240 nan 0.000 0.480 38 G N 1.773 110.502 108.800 -0.119 0.000 2.462 38 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.283 38 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.283 38 G C -0.394 174.478 174.900 -0.046 0.000 1.043 38 G CA 0.103 45.158 45.100 -0.074 0.000 1.300 38 G HN 0.798 nan 8.290 nan 0.000 0.518 39 I N -0.224 120.326 120.570 -0.034 0.000 2.752 39 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 39 I C -0.127 175.983 176.117 -0.012 0.000 1.219 39 I CA -1.360 59.928 61.300 -0.019 0.000 1.030 39 I CB 2.128 40.122 38.000 -0.010 0.000 1.259 39 I HN 0.195 nan 8.210 nan 0.000 0.423 40 N N 5.590 124.284 118.700 -0.009 0.000 2.475 40 N HA 0.236 4.976 4.740 -0.000 0.000 0.267 40 N C -1.928 173.579 175.510 -0.004 0.000 1.169 40 N CA -1.447 51.599 53.050 -0.007 0.000 0.947 40 N CB 1.022 39.505 38.487 -0.006 0.000 1.061 40 N HN 0.296 nan 8.380 nan 0.000 0.466 41 P HA 0.142 nan 4.420 nan 0.000 0.249 41 P C 0.030 177.327 177.300 -0.006 0.000 1.229 41 P CA 0.292 63.390 63.100 -0.004 0.000 0.788 41 P CB 0.314 32.012 31.700 -0.004 0.000 1.072 42 A N -0.419 122.398 122.820 -0.005 0.000 2.238 42 A HA 0.119 4.439 4.320 -0.000 0.000 0.208 42 A C 1.156 178.738 177.584 -0.003 0.000 1.177 42 A CA 0.627 52.661 52.037 -0.005 0.000 0.804 42 A CB -1.065 17.933 19.000 -0.004 0.000 0.823 42 A HN 0.301 nan 8.150 nan 0.000 0.482 43 T N -2.672 111.881 114.554 -0.002 0.000 2.912 43 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 43 T C 0.132 174.833 174.700 0.001 0.000 0.989 43 T CA -0.916 61.184 62.100 0.000 0.000 0.995 43 T CB 1.205 70.074 68.868 0.001 0.000 1.077 43 T HN 0.158 nan 8.240 nan 0.000 0.531 44 R N 0.337 120.839 120.500 0.004 0.000 2.607 44 R HA 0.508 4.848 4.340 -0.000 0.000 0.261 44 R C 1.448 177.755 176.300 0.011 0.000 1.051 44 R CA -0.913 55.191 56.100 0.007 0.000 1.110 44 R CB 0.612 30.917 30.300 0.009 0.000 1.158 44 R HN 0.539 nan 8.270 nan 0.000 0.543 45 V N 1.867 121.790 119.914 0.015 0.000 2.591 45 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 45 V C 2.201 178.308 176.094 0.021 0.000 1.053 45 V CA 1.894 64.207 62.300 0.021 0.000 1.068 45 V CB -0.564 31.277 31.823 0.029 0.000 0.689 45 V HN 0.717 nan 8.190 nan 0.000 0.462 46 K N 2.486 122.898 120.400 0.020 0.000 1.991 46 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 46 K C 0.213 176.822 176.600 0.015 0.000 1.049 46 K CA 1.812 58.109 56.287 0.018 0.000 0.932 46 K CB -0.570 31.940 32.500 0.017 0.000 0.717 46 K HN 0.607 nan 8.250 nan 0.000 0.441 47 D N 1.738 122.145 120.400 0.012 0.000 2.392 47 D HA 0.459 5.099 4.640 -0.000 0.000 0.228 47 D C -0.235 176.071 176.300 0.009 0.000 1.074 47 D CA -0.664 53.342 54.000 0.010 0.000 0.838 47 D CB 1.196 42.001 40.800 0.008 0.000 1.067 47 D HN 0.489 nan 8.370 nan 0.000 0.511 48 L N -1.904 119.325 121.223 0.010 0.000 2.731 48 L HA 0.550 4.890 4.340 -0.000 0.000 0.256 48 L C -0.872 176.003 176.870 0.008 0.000 0.947 48 L CA -1.105 53.741 54.840 0.009 0.000 0.914 48 L CB 1.499 43.564 42.059 0.011 0.000 1.470 48 L HN 0.127 nan 8.230 nan 0.000 0.421 49 T N 1.044 115.601 114.554 0.006 0.000 2.908 49 T HA 0.034 4.384 4.350 -0.000 0.000 0.325 49 T C 1.006 175.711 174.700 0.008 0.000 1.092 49 T CA 0.015 62.118 62.100 0.005 0.000 1.125 49 T CB 0.518 69.388 68.868 0.003 0.000 1.016 49 T HN 0.708 nan 8.240 nan 0.000 0.550 50 E N 0.857 121.062 120.200 0.007 0.000 2.478 50 E HA 0.021 4.371 4.350 -0.000 0.000 0.198 50 E C 1.865 178.470 176.600 0.009 0.000 1.046 50 E CA 0.498 56.904 56.400 0.009 0.000 0.870 50 E CB -0.239 29.466 29.700 0.008 0.000 0.818 50 E HN 0.716 nan 8.360 nan 0.000 0.527 51 A N 0.600 123.424 122.820 0.006 0.000 2.169 51 A HA 0.054 4.374 4.320 -0.000 0.000 0.210 51 A C 1.792 179.379 177.584 0.005 0.000 1.168 51 A CA 0.076 52.116 52.037 0.005 0.000 0.813 51 A CB 0.145 19.146 19.000 0.001 0.000 0.861 51 A HN 0.053 nan 8.150 nan 0.000 0.481 52 E N -0.316 119.888 120.200 0.006 0.000 2.385 52 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 52 E C 1.332 177.942 176.600 0.017 0.000 1.013 52 E CA 0.556 56.961 56.400 0.007 0.000 0.866 52 E CB 0.223 29.926 29.700 0.004 0.000 0.832 52 E HN 0.379 nan 8.360 nan 0.000 0.500 53 V N 0.438 120.363 119.914 0.019 0.000 3.052 53 V HA -0.104 4.016 4.120 -0.000 0.000 0.254 53 V C 1.920 178.032 176.094 0.030 0.000 1.100 53 V CA 0.808 63.124 62.300 0.027 0.000 1.112 53 V CB 0.411 32.248 31.823 0.025 0.000 0.738 53 V HN 0.113 nan 8.190 nan 0.000 0.469 54 V N -0.134 119.794 119.914 0.023 0.000 2.725 54 V HA -0.007 4.113 4.120 -0.000 0.000 0.247 54 V C 2.358 178.468 176.094 0.028 0.000 1.058 54 V CA 1.403 63.717 62.300 0.023 0.000 1.080 54 V CB -0.517 31.316 31.823 0.016 0.000 0.713 54 V HN 0.424 nan 8.190 nan 0.000 0.465 55 R N -0.151 120.363 120.500 0.023 0.000 2.236 55 R HA 0.027 4.367 4.340 -0.000 0.000 0.208 55 R C 2.123 178.450 176.300 0.044 0.000 1.036 55 R CA 0.620 56.733 56.100 0.022 0.000 1.001 55 R CB 0.017 30.317 30.300 -0.001 0.000 0.896 55 R HN 0.386 nan 8.270 nan 0.000 0.464 56 L N 0.698 121.951 121.223 0.051 0.000 2.084 56 L HA -0.045 4.295 4.340 -0.000 0.000 0.202 56 L C 2.293 179.224 176.870 0.101 0.000 1.074 56 L CA 1.581 56.469 54.840 0.081 0.000 0.757 56 L CB -0.788 41.310 42.059 0.065 0.000 0.918 56 L HN 0.187 nan 8.230 nan 0.000 0.444 57 R N -0.062 120.480 120.500 0.070 0.000 2.080 57 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 57 R C 2.041 178.368 176.300 0.044 0.000 1.137 57 R CA 1.649 57.785 56.100 0.060 0.000 0.943 57 R CB -0.148 30.179 30.300 0.045 0.000 0.846 57 R HN 0.353 nan 8.270 nan 0.000 0.431 58 E N 0.005 120.230 120.200 0.041 0.000 2.068 58 E HA -0.285 4.065 4.350 -0.000 0.000 0.207 58 E C 1.788 178.392 176.600 0.007 0.000 1.032 58 E CA 1.821 58.236 56.400 0.025 0.000 0.839 58 E CB -0.654 29.067 29.700 0.036 0.000 0.758 58 E HN 0.497 nan 8.360 nan 0.000 0.457 59 Y N 0.759 121.007 120.300 -0.087 0.000 2.421 59 Y HA -0.127 4.423 4.550 -0.000 0.000 0.292 59 Y C 2.105 177.855 175.900 -0.249 0.000 1.136 59 Y CA 0.777 58.781 58.100 -0.160 0.000 1.255 59 Y CB 0.203 38.581 38.460 -0.138 0.000 0.991 59 Y HN -0.173 nan 8.280 nan 0.000 0.552 60 V N -0.331 119.488 119.914 -0.158 0.000 2.685 60 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 60 V C 1.972 178.026 176.094 -0.067 0.000 1.054 60 V CA 1.757 63.986 62.300 -0.119 0.000 1.076 60 V CB -0.080 31.842 31.823 0.165 0.000 0.725 60 V HN 0.322 nan 8.190 nan 0.000 0.467 61 E N -0.020 120.156 120.200 -0.039 0.000 2.447 61 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 61 E C 1.815 178.380 176.600 -0.058 0.000 1.028 61 E CA 0.503 56.911 56.400 0.014 0.000 0.876 61 E CB 0.224 29.946 29.700 0.037 0.000 0.885 61 E HN 0.647 nan 8.360 nan 0.000 0.500 62 N N -1.045 117.554 118.700 -0.167 0.000 2.428 62 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 62 N C 1.549 176.889 175.510 -0.282 0.000 1.028 62 N CA 1.391 54.338 53.050 -0.172 0.000 0.877 62 N CB 0.145 38.553 38.487 -0.133 0.000 1.064 62 N HN -0.088 nan 8.380 nan 0.000 0.434 63 T N 0.232 114.437 114.554 -0.583 0.000 2.555 63 T HA -0.114 4.236 4.350 -0.000 0.000 0.264 63 T C 0.458 174.901 174.700 -0.428 0.000 1.083 63 T CA 2.188 63.843 62.100 -0.741 0.000 1.179 63 T CB -0.330 67.612 68.868 -1.543 0.000 0.863 63 T HN 0.451 nan 8.240 nan 0.000 0.412 64 W N 1.950 123.158 121.300 -0.153 0.000 2.537 64 W HA 0.658 5.318 4.660 0.000 0.000 0.591 64 W C -0.509 175.979 176.519 -0.052 0.000 1.460 64 W CA -1.277 56.018 57.345 -0.083 0.000 1.308 64 W CB -0.020 29.397 29.460 -0.071 0.000 3.071 64 W HN -0.014 nan 8.180 nan 0.000 0.738 65 K N 0.303 120.915 120.400 0.354 0.000 2.471 65 K HA 0.601 4.921 4.320 -0.000 0.000 0.252 65 K C -0.980 175.714 176.600 0.157 0.000 0.938 65 K CA -0.592 55.818 56.287 0.204 0.000 0.796 65 K CB 1.821 34.391 32.500 0.117 0.000 1.161 65 K HN 0.391 nan 8.250 nan 0.000 0.425 66 L N 0.374 121.692 121.223 0.159 0.000 2.644 66 L HA 0.410 4.750 4.340 -0.000 0.000 0.187 66 L C 0.460 177.424 176.870 0.156 0.000 1.767 66 L CA -0.380 54.537 54.840 0.128 0.000 3.065 66 L CB -0.998 41.149 42.059 0.147 0.000 2.923 66 L HN 0.786 nan 8.230 nan 0.000 0.799 67 E N 0.102 120.391 120.200 0.149 0.000 2.437 67 E HA 0.356 4.706 4.350 -0.000 0.000 0.263 67 E C 0.813 177.395 176.600 -0.029 0.000 1.030 67 E CA 0.894 57.336 56.400 0.070 0.000 0.934 67 E CB 0.150 29.885 29.700 0.058 0.000 0.943 67 E HN 0.723 nan 8.360 nan 0.000 0.444 68 G N 3.070 111.772 108.800 -0.163 0.000 2.677 68 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.321 68 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.321 68 G C 0.428 175.289 174.900 -0.064 0.000 1.181 68 G CA 1.014 46.037 45.100 -0.128 0.000 0.965 68 G HN 1.046 nan 8.290 nan 0.000 0.548 69 E N -3.644 116.541 120.200 -0.026 0.000 4.598 69 E HA -0.016 4.334 4.350 -0.000 0.000 0.434 69 E C 1.304 177.902 176.600 -0.004 0.000 2.365 69 E CA 0.140 56.538 56.400 -0.003 0.000 2.480 69 E CB -1.120 28.578 29.700 -0.004 0.000 0.852 69 E HN 0.691 nan 8.360 nan 0.000 0.574 70 L N 1.043 122.296 121.223 0.049 0.000 2.051 70 L HA -0.203 4.137 4.340 -0.000 0.000 0.214 70 L C 2.647 179.563 176.870 0.077 0.000 1.076 70 L CA 2.472 57.372 54.840 0.099 0.000 0.758 70 L CB -0.341 41.837 42.059 0.198 0.000 0.890 70 L HN 0.480 nan 8.230 nan 0.000 0.433 71 R N -0.369 120.081 120.500 -0.083 0.000 2.189 71 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 71 R C 1.827 178.051 176.300 -0.128 0.000 1.092 71 R CA 1.267 57.203 56.100 -0.273 0.000 0.989 71 R CB -0.095 29.771 30.300 -0.723 0.000 0.876 71 R HN 0.414 nan 8.270 nan 0.000 0.457 72 A N -0.275 122.498 122.820 -0.078 0.000 2.115 72 A HA 0.031 4.351 4.320 -0.000 0.000 0.211 72 A C 1.906 179.477 177.584 -0.021 0.000 1.169 72 A CA 0.512 52.520 52.037 -0.048 0.000 0.787 72 A CB -0.244 18.730 19.000 -0.043 0.000 0.858 72 A HN 0.481 nan 8.150 nan 0.000 0.474 73 E N 0.352 120.549 120.200 -0.005 0.000 2.072 73 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 73 E C 1.679 178.284 176.600 0.008 0.000 0.982 73 E CA 1.423 57.827 56.400 0.006 0.000 0.803 73 E CB -0.030 29.682 29.700 0.019 0.000 0.755 73 E HN 0.283 nan 8.360 nan 0.000 0.453 74 V N 1.576 121.504 119.914 0.023 0.000 2.469 74 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 74 V C 2.501 178.598 176.094 0.004 0.000 1.064 74 V CA 1.675 63.991 62.300 0.026 0.000 1.066 74 V CB -0.825 31.039 31.823 0.069 0.000 0.667 74 V HN 0.389 nan 8.190 nan 0.000 0.461 75 A N 0.220 123.038 122.820 -0.003 0.000 1.877 75 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 75 A C 2.469 180.038 177.584 -0.024 0.000 1.186 75 A CA 2.106 54.135 52.037 -0.014 0.000 0.620 75 A CB -0.814 18.176 19.000 -0.017 0.000 0.822 75 A HN 0.570 nan 8.150 nan 0.000 0.443 76 A N 0.526 123.334 122.820 -0.020 0.000 1.902 76 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 76 A C 1.824 179.390 177.584 -0.031 0.000 1.181 76 A CA 1.783 53.807 52.037 -0.022 0.000 0.623 76 A CB -0.726 18.266 19.000 -0.014 0.000 0.818 76 A HN 0.570 nan 8.150 nan 0.000 0.443 77 N N 0.199 118.880 118.700 -0.031 0.000 2.272 77 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 77 N C 1.477 176.940 175.510 -0.079 0.000 1.014 77 N CA 1.611 54.636 53.050 -0.042 0.000 0.870 77 N CB -0.433 38.034 38.487 -0.033 0.000 0.975 77 N HN 0.648 nan 8.380 nan 0.000 0.433 78 I N 0.606 121.118 120.570 -0.096 0.000 2.703 78 I HA -0.063 4.107 4.170 -0.000 0.000 0.259 78 I C 1.720 177.773 176.117 -0.106 0.000 1.151 78 I CA 0.518 61.722 61.300 -0.160 0.000 1.470 78 I CB -0.024 37.877 38.000 -0.166 0.000 1.112 78 I HN -0.032 nan 8.210 nan 0.000 0.437 79 K N 0.889 121.252 120.400 -0.062 0.000 2.283 79 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 79 K C 2.198 178.775 176.600 -0.037 0.000 1.048 79 K CA 0.825 57.087 56.287 -0.040 0.000 0.948 79 K CB -0.118 32.365 32.500 -0.027 0.000 0.742 79 K HN 0.236 nan 8.250 nan 0.000 0.458 80 R N 1.114 121.588 120.500 -0.042 0.000 2.161 80 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 80 R C 1.708 177.987 176.300 -0.035 0.000 1.055 80 R CA 0.590 56.670 56.100 -0.032 0.000 0.996 80 R CB 0.067 30.350 30.300 -0.028 0.000 0.901 80 R HN 0.127 nan 8.270 nan 0.000 0.456 81 L N 0.922 122.111 121.223 -0.057 0.000 2.554 81 L HA 0.037 4.377 4.340 -0.000 0.000 0.226 81 L C 2.349 179.196 176.870 -0.039 0.000 1.137 81 L CA 0.142 54.949 54.840 -0.054 0.000 0.863 81 L CB -0.071 41.927 42.059 -0.101 0.000 0.985 81 L HN 0.279 nan 8.230 nan 0.000 0.451 82 M N 0.468 120.046 119.600 -0.037 0.000 2.595 82 M HA -0.061 4.419 4.480 -0.000 0.000 0.248 82 M C 1.338 177.630 176.300 -0.012 0.000 1.119 82 M CA 0.753 56.040 55.300 -0.021 0.000 1.079 82 M CB -0.492 32.096 32.600 -0.020 0.000 1.472 82 M HN 0.346 nan 8.290 nan 0.000 0.501 83 D N 2.181 122.574 120.400 -0.012 0.000 2.088 83 D HA -0.293 4.347 4.640 -0.000 0.000 0.295 83 D C 1.470 177.770 176.300 -0.001 0.000 1.473 83 D CA 1.795 55.791 54.000 -0.006 0.000 1.214 83 D CB -0.802 39.995 40.800 -0.004 0.000 2.182 83 D HN 0.348 nan 8.370 nan 0.000 0.690 84 I N -0.364 120.208 120.570 0.003 0.000 3.030 84 I HA 0.188 4.357 4.170 -0.000 0.000 0.270 84 I C 1.715 177.837 176.117 0.009 0.000 1.211 84 I CA 1.113 62.417 61.300 0.006 0.000 1.479 84 I CB -0.953 37.052 38.000 0.009 0.000 1.105 84 I HN 0.732 nan 8.210 nan 0.000 0.447 85 G N 2.189 110.994 108.800 0.010 0.000 2.629 85 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.154 85 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.154 85 G C 0.349 175.265 174.900 0.026 0.000 1.077 85 G CA -0.321 44.785 45.100 0.010 0.000 0.831 85 G HN 0.482 nan 8.290 nan 0.000 0.495 86 C N -1.156 118.165 119.300 0.035 0.000 2.796 86 C HA 0.451 4.911 4.460 -0.000 0.000 0.394 86 C C 1.844 176.894 174.990 0.100 0.000 1.276 86 C CA 0.258 59.319 59.018 0.071 0.000 2.038 86 C CB -0.128 27.650 27.740 0.064 0.000 2.709 86 C HN 0.838 nan 8.230 nan 0.000 0.709 87 Y N 1.334 121.648 120.300 0.023 0.000 2.070 87 Y HA -0.135 4.415 4.550 -0.000 0.000 0.280 87 Y C 2.917 178.849 175.900 0.053 0.000 1.148 87 Y CA 2.536 60.655 58.100 0.031 0.000 1.125 87 Y CB -0.399 38.075 38.460 0.023 0.000 0.975 87 Y HN 0.783 nan 8.280 nan 0.000 0.492 88 R N 0.157 120.810 120.500 0.254 0.000 2.328 88 R HA -0.072 4.268 4.340 -0.000 0.000 0.207 88 R C 2.076 178.446 176.300 0.116 0.000 1.056 88 R CA 0.806 57.015 56.100 0.182 0.000 1.016 88 R CB -0.551 29.864 30.300 0.192 0.000 0.872 88 R HN 0.583 nan 8.270 nan 0.000 0.471 89 G N 1.059 109.892 108.800 0.055 0.000 2.425 89 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.213 89 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.213 89 G C 0.827 175.740 174.900 0.022 0.000 1.201 89 G CA -0.043 45.061 45.100 0.006 0.000 0.799 89 G HN 0.108 nan 8.290 nan 0.000 0.534 90 L N -1.242 119.969 121.223 -0.020 0.000 2.348 90 L HA 0.126 4.466 4.340 -0.000 0.000 0.200 90 L C 1.914 178.744 176.870 -0.067 0.000 1.154 90 L CA -0.011 54.798 54.840 -0.053 0.000 0.856 90 L CB 0.160 42.154 42.059 -0.108 0.000 1.297 90 L HN 0.335 nan 8.230 nan 0.000 0.550 91 R N -1.376 119.047 120.500 -0.129 0.000 3.594 91 R HA -0.290 4.050 4.340 -0.000 0.000 0.317 91 R C 1.550 177.767 176.300 -0.138 0.000 0.681 91 R CA 2.065 58.064 56.100 -0.169 0.000 1.656 91 R CB -1.820 28.316 30.300 -0.272 0.000 1.720 91 R HN 0.709 nan 8.270 nan 0.000 0.480 92 H N 0.184 119.204 119.070 -0.082 0.000 2.502 92 H HA 0.143 4.699 4.556 -0.000 0.000 0.283 92 H C 2.070 177.371 175.328 -0.045 0.000 1.015 92 H CA 1.448 57.466 56.048 -0.049 0.000 1.298 92 H CB 0.033 29.773 29.762 -0.036 0.000 1.411 92 H HN 0.097 nan 8.280 nan 0.000 0.556 93 R N -0.381 120.152 120.500 0.055 0.000 2.200 93 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 93 R C 1.468 177.759 176.300 -0.015 0.000 1.033 93 R CA 0.633 56.741 56.100 0.014 0.000 1.000 93 R CB 0.352 30.652 30.300 -0.000 0.000 0.906 93 R HN -0.017 nan 8.270 nan 0.000 0.462 94 R N -1.340 119.136 120.500 -0.040 0.000 2.437 94 R HA 0.254 4.593 4.340 -0.000 0.000 0.257 94 R C 0.096 176.363 176.300 -0.056 0.000 0.927 94 R CA 0.614 56.685 56.100 -0.048 0.000 1.078 94 R CB 0.920 31.183 30.300 -0.061 0.000 1.161 94 R HN 0.226 nan 8.270 nan 0.000 0.529 95 G N 0.911 109.670 108.800 -0.069 0.000 2.198 95 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 95 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 95 G C -0.399 174.444 174.900 -0.094 0.000 1.042 95 G CA 0.511 45.565 45.100 -0.077 0.000 0.791 95 G HN 0.206 nan 8.290 nan 0.000 0.502 96 L N 0.310 121.459 121.223 -0.125 0.000 2.354 96 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 96 L C -2.017 174.765 176.870 -0.146 0.000 1.005 96 L CA -2.698 52.076 54.840 -0.110 0.000 0.819 96 L CB 2.479 44.486 42.059 -0.086 0.000 1.311 96 L HN -0.114 nan 8.230 nan 0.000 0.423 97 P HA 0.116 nan 4.420 nan 0.000 0.276 97 P C -1.003 176.275 177.300 -0.037 0.000 1.243 97 P CA -0.119 62.930 63.100 -0.085 0.000 0.768 97 P CB 1.167 32.842 31.700 -0.042 0.000 0.856 98 V N 5.820 125.727 119.914 -0.013 0.000 2.409 98 V HA 0.424 4.544 4.120 -0.000 0.000 0.290 98 V C 0.792 176.945 176.094 0.097 0.000 1.017 98 V CA -0.351 61.957 62.300 0.013 0.000 0.841 98 V CB 1.360 33.203 31.823 0.033 0.000 1.003 98 V HN 0.494 nan 8.190 nan 0.000 0.426 99 R N 2.895 123.440 120.500 0.075 0.000 2.579 99 R HA 0.406 4.746 4.340 -0.000 0.000 0.386 99 R C 0.676 177.015 176.300 0.065 0.000 1.065 99 R CA -0.095 56.050 56.100 0.075 0.000 1.143 99 R CB 1.563 31.893 30.300 0.050 0.000 1.357 99 R HN 1.053 nan 8.270 nan 0.000 0.644 100 G N 2.025 110.881 108.800 0.094 0.000 2.330 100 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.239 100 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.239 100 G C -0.226 174.698 174.900 0.041 0.000 0.818 100 G CA 0.389 45.532 45.100 0.072 0.000 1.189 100 G HN 0.428 nan 8.290 nan 0.000 0.337 101 Q N 0.563 120.387 119.800 0.039 0.000 3.093 101 Q HA 0.626 4.966 4.340 -0.000 0.000 0.324 101 Q C 0.362 176.374 176.000 0.021 0.000 0.944 101 Q CA -1.006 54.810 55.803 0.023 0.000 0.741 101 Q CB 1.173 29.920 28.738 0.015 0.000 2.994 101 Q HN 0.453 nan 8.270 nan 0.000 0.323 102 R N 1.180 121.688 120.500 0.014 0.000 2.435 102 R HA 0.294 4.634 4.340 -0.000 0.000 0.308 102 R C 0.006 176.311 176.300 0.008 0.000 0.975 102 R CA 0.133 56.241 56.100 0.012 0.000 0.867 102 R CB 1.520 31.825 30.300 0.008 0.000 1.171 102 R HN 0.785 nan 8.270 nan 0.000 0.470 103 T N -1.070 113.490 114.554 0.010 0.000 2.976 103 T HA -0.069 4.281 4.350 -0.000 0.000 0.257 103 T C 1.785 176.486 174.700 0.002 0.000 1.051 103 T CA 0.147 62.249 62.100 0.003 0.000 1.141 103 T CB 0.104 68.974 68.868 0.002 0.000 0.881 103 T HN 0.461 nan 8.240 nan 0.000 0.461 104 R N 1.955 122.458 120.500 0.005 0.000 2.119 104 R HA -0.144 4.196 4.340 -0.000 0.000 0.246 104 R C 1.881 178.182 176.300 0.002 0.000 1.146 104 R CA 2.256 58.358 56.100 0.004 0.000 0.962 104 R CB -0.848 29.455 30.300 0.005 0.000 0.863 104 R HN 0.695 nan 8.270 nan 0.000 0.442 105 T N -0.927 113.628 114.554 0.002 0.000 3.685 105 T HA 0.136 4.486 4.350 -0.000 0.000 0.215 105 T C 1.020 175.719 174.700 -0.001 0.000 0.797 105 T CA -0.207 61.893 62.100 0.000 0.000 1.962 105 T CB -0.520 68.348 68.868 0.001 0.000 2.541 105 T HN 0.153 nan 8.240 nan 0.000 0.359 106 N N 2.119 120.818 118.700 -0.001 0.000 2.122 106 N HA 0.232 4.972 4.740 -0.000 0.000 0.223 106 N C 1.339 176.846 175.510 -0.005 0.000 1.210 106 N CA 1.375 54.424 53.050 -0.003 0.000 0.915 106 N CB -1.293 37.193 38.487 -0.002 0.000 0.935 106 N HN 1.167 nan 8.380 nan 0.000 0.375 107 A N -1.994 120.822 122.820 -0.006 0.000 2.905 107 A HA -0.224 4.096 4.320 -0.000 0.000 0.260 107 A C 1.363 178.938 177.584 -0.013 0.000 1.398 107 A CA 1.253 53.284 52.037 -0.010 0.000 0.840 107 A CB -1.879 17.115 19.000 -0.010 0.000 1.059 107 A HN 0.395 nan 8.150 nan 0.000 0.647 108 R N -0.155 120.338 120.500 -0.011 0.000 2.193 108 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 108 R C 2.201 178.493 176.300 -0.013 0.000 1.110 108 R CA 2.048 58.141 56.100 -0.011 0.000 0.988 108 R CB -1.003 29.292 30.300 -0.008 0.000 0.871 108 R HN 0.757 nan 8.270 nan 0.000 0.458 109 T N -0.020 114.526 114.554 -0.014 0.000 2.622 109 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 109 T C 1.778 176.466 174.700 -0.020 0.000 1.047 109 T CA 1.455 63.546 62.100 -0.014 0.000 1.159 109 T CB -0.118 68.742 68.868 -0.013 0.000 0.863 109 T HN 0.259 nan 8.240 nan 0.000 0.422 110 R N 0.576 121.058 120.500 -0.030 0.000 2.161 110 R HA 0.158 4.498 4.340 -0.000 0.000 0.213 110 R C 1.070 177.346 176.300 -0.040 0.000 1.055 110 R CA 0.403 56.477 56.100 -0.043 0.000 0.996 110 R CB 0.076 30.335 30.300 -0.069 0.000 0.901 110 R HN 0.318 nan 8.270 nan 0.000 0.456 111 K N 0.288 120.668 120.400 -0.033 0.000 2.276 111 K HA 0.058 4.378 4.320 -0.000 0.000 0.259 111 K C 0.243 176.831 176.600 -0.021 0.000 1.001 111 K CA -0.068 56.202 56.287 -0.027 0.000 0.927 111 K CB 0.707 33.194 32.500 -0.022 0.000 0.969 111 K HN 0.079 nan 8.250 nan 0.000 0.490 112 G N 4.425 113.214 108.800 -0.019 0.000 2.690 112 G HA2 0.122 4.082 3.960 -0.000 0.000 0.294 112 G HA3 0.122 4.082 3.960 -0.000 0.000 0.294 112 G C -2.134 172.759 174.900 -0.012 0.000 0.793 112 G CA -0.668 44.423 45.100 -0.015 0.000 1.818 112 G HN 0.560 nan 8.290 nan 0.000 0.515 113 P HA -0.186 nan 4.420 nan 0.000 0.180 113 P C -0.208 177.088 177.300 -0.007 0.000 0.986 113 P CA 0.479 63.575 63.100 -0.006 0.000 0.837 113 P CB 0.016 31.713 31.700 -0.006 0.000 0.882 114 R N 2.889 123.385 120.500 -0.006 0.000 2.404 114 R HA 0.096 4.436 4.340 -0.000 0.000 0.315 114 R C 0.805 177.102 176.300 -0.005 0.000 1.032 114 R CA 0.090 56.187 56.100 -0.006 0.000 0.992 114 R CB 0.433 30.730 30.300 -0.005 0.000 0.959 114 R HN 0.352 nan 8.270 nan 0.000 0.428 115 K N 2.853 123.249 120.400 -0.006 0.000 2.250 115 K HA 0.126 4.446 4.320 -0.000 0.000 0.280 115 K C 0.113 176.710 176.600 -0.005 0.000 1.098 115 K CA -0.193 56.091 56.287 -0.005 0.000 0.916 115 K CB 1.115 33.611 32.500 -0.006 0.000 1.209 115 K HN 0.441 nan 8.250 nan 0.000 0.461 116 T N 0.000 114.552 114.554 -0.004 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 116 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658