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 3hof_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEHH 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.348 177.300 0.079 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 2 M N 1.461 121.149 119.600 0.147 0.000 2.213 2 M HA 0.553 5.030 4.480 -0.006 0.000 0.286 2 M C -1.424 175.048 176.300 0.287 0.000 1.008 2 M CA -0.405 55.003 55.300 0.180 0.000 0.937 2 M CB 2.495 35.170 32.600 0.125 0.000 1.600 2 M HN 0.318 nan 8.290 nan 0.000 0.450 3 F N 4.683 124.679 119.950 0.077 0.000 2.493 3 F HA 0.792 5.314 4.527 -0.007 0.000 0.329 3 F C -1.615 174.229 175.800 0.072 0.000 1.126 3 F CA -0.937 57.099 58.000 0.060 0.000 0.937 3 F CB 1.018 40.014 39.000 -0.006 0.000 1.146 3 F HN 0.515 nan 8.300 nan 0.000 0.442 4 I N 6.946 127.145 120.570 -0.618 0.000 2.465 4 I HA 0.518 4.684 4.170 -0.006 0.000 0.291 4 I C -1.184 174.443 176.117 -0.817 0.000 1.014 4 I CA -1.170 59.810 61.300 -0.533 0.000 1.093 4 I CB 1.998 39.856 38.000 -0.236 0.000 1.267 4 I HN 0.429 nan 8.210 nan 0.000 0.431 5 V N 6.097 125.656 119.914 -0.591 0.000 2.531 5 V HA 0.535 4.652 4.120 -0.006 0.000 0.301 5 V C -1.037 174.932 176.094 -0.209 0.000 1.034 5 V CA -0.245 61.837 62.300 -0.363 0.000 0.865 5 V CB 1.892 33.615 31.823 -0.166 0.000 0.995 5 V HN 0.795 nan 8.190 nan 0.000 0.424 6 N N 3.460 122.074 118.700 -0.142 0.000 2.372 6 N HA 0.770 5.507 4.740 -0.006 0.000 0.291 6 N C -0.853 174.640 175.510 -0.029 0.000 1.024 6 N CA -0.239 52.758 53.050 -0.089 0.000 0.873 6 N CB 2.057 40.500 38.487 -0.073 0.000 1.206 6 N HN 0.805 nan 8.380 nan 0.000 0.486 7 T N 0.013 114.556 114.554 -0.018 0.000 2.889 7 T HA 0.246 4.593 4.350 -0.006 0.000 0.315 7 T C -0.350 174.346 174.700 -0.006 0.000 1.291 7 T CA -0.774 61.323 62.100 -0.005 0.000 1.028 7 T CB 0.617 69.482 68.868 -0.005 0.000 1.235 7 T HN 0.617 nan 8.240 nan 0.000 0.491 8 N N 2.087 120.784 118.700 -0.004 0.000 2.398 8 N HA 0.066 4.803 4.740 -0.006 0.000 0.188 8 N C 0.466 175.966 175.510 -0.016 0.000 1.122 8 N CA -0.016 53.031 53.050 -0.005 0.000 0.866 8 N CB -0.316 38.172 38.487 0.002 0.000 0.970 8 N HN 0.329 nan 8.380 nan 0.000 0.462 9 V N 3.078 122.976 119.914 -0.027 0.000 2.673 9 V HA 0.095 4.211 4.120 -0.006 0.000 0.303 9 V C -1.830 174.243 176.094 -0.035 0.000 1.046 9 V CA -0.886 61.390 62.300 -0.041 0.000 1.126 9 V CB 0.454 32.239 31.823 -0.065 0.000 0.934 9 V HN 0.214 nan 8.190 nan 0.000 0.487 10 P HA 0.181 nan 4.420 nan 0.000 0.274 10 P C 0.443 177.726 177.300 -0.028 0.000 1.237 10 P CA -0.530 62.556 63.100 -0.024 0.000 0.793 10 P CB 0.771 32.458 31.700 -0.020 0.000 0.977 11 R N 3.252 123.744 120.500 -0.014 0.000 2.119 11 R HA -0.204 4.133 4.340 -0.006 0.000 0.246 11 R C 2.040 178.330 176.300 -0.017 0.000 1.146 11 R CA 2.500 58.595 56.100 -0.008 0.000 0.962 11 R CB -1.755 28.549 30.300 0.006 0.000 0.863 11 R HN 0.532 nan 8.270 nan 0.000 0.442 12 A N -0.875 121.936 122.820 -0.016 0.000 2.131 12 A HA -0.074 4.242 4.320 -0.006 0.000 0.220 12 A C 1.941 179.505 177.584 -0.034 0.000 1.158 12 A CA 1.767 53.793 52.037 -0.018 0.000 0.665 12 A CB -0.374 18.617 19.000 -0.014 0.000 0.795 12 A HN 0.417 nan 8.150 nan 0.000 0.460 13 S N -0.786 114.884 115.700 -0.050 0.000 2.575 13 S HA 0.161 4.628 4.470 -0.006 0.000 0.215 13 S C 0.377 174.902 174.600 -0.125 0.000 0.966 13 S CA -0.127 58.028 58.200 -0.076 0.000 0.911 13 S CB 0.071 63.226 63.200 -0.076 0.000 0.780 13 S HN 0.229 nan 8.310 nan 0.000 0.514 14 V N 5.386 125.228 119.914 -0.120 0.000 2.408 14 V HA 0.231 4.348 4.120 -0.006 0.000 0.267 14 V C -1.981 174.051 176.094 -0.103 0.000 1.047 14 V CA -1.886 60.301 62.300 -0.188 0.000 0.937 14 V CB 0.272 32.035 31.823 -0.101 0.000 0.999 14 V HN 0.203 nan 8.190 nan 0.000 0.472 15 P HA 0.206 nan 4.420 nan 0.000 0.275 15 P C -0.515 176.822 177.300 0.061 0.000 1.228 15 P CA -0.557 62.531 63.100 -0.019 0.000 0.786 15 P CB 0.660 32.352 31.700 -0.014 0.000 0.927 16 D N 0.948 121.381 120.400 0.054 0.000 2.533 16 D HA 0.216 4.852 4.640 -0.006 0.000 0.236 16 D C 1.627 177.985 176.300 0.098 0.000 1.137 16 D CA 1.951 55.994 54.000 0.072 0.000 0.867 16 D CB -0.036 40.793 40.800 0.048 0.000 1.170 16 D HN 0.724 nan 8.370 nan 0.000 0.474 17 G N 1.845 110.713 108.800 0.113 0.000 2.194 17 G HA2 -0.353 3.604 3.960 -0.006 0.000 0.236 17 G HA3 -0.353 3.604 3.960 -0.006 0.000 0.236 17 G C 0.892 175.890 174.900 0.164 0.000 0.987 17 G CA 0.181 45.349 45.100 0.112 0.000 0.635 17 G HN 0.465 nan 8.290 nan 0.000 0.520 18 F N 1.373 121.345 119.950 0.036 0.000 2.102 18 F HA 0.149 4.673 4.527 -0.006 0.000 0.298 18 F C 2.567 178.403 175.800 0.060 0.000 1.105 18 F CA 2.232 60.260 58.000 0.047 0.000 1.239 18 F CB -0.444 38.586 39.000 0.051 0.000 0.991 18 F HN 0.203 nan 8.300 nan 0.000 0.474 19 L N -0.845 120.400 121.223 0.036 0.000 2.046 19 L HA -0.243 4.094 4.340 -0.006 0.000 0.208 19 L C 2.493 179.328 176.870 -0.058 0.000 1.077 19 L CA 1.527 56.336 54.840 -0.050 0.000 0.747 19 L CB -0.972 41.114 42.059 0.045 0.000 0.896 19 L HN 0.052 nan 8.230 nan 0.000 0.432 20 S N -0.696 114.998 115.700 -0.009 0.000 2.383 20 S HA -0.221 4.245 4.470 -0.006 0.000 0.227 20 S C 1.883 176.464 174.600 -0.032 0.000 1.026 20 S CA 1.340 59.535 58.200 -0.008 0.000 0.981 20 S CB -0.155 63.055 63.200 0.016 0.000 0.818 20 S HN 0.430 nan 8.310 nan 0.000 0.472 21 E N 1.126 121.302 120.200 -0.040 0.000 2.072 21 E HA -0.103 4.244 4.350 -0.006 0.000 0.191 21 E C 1.954 178.483 176.600 -0.118 0.000 0.985 21 E CA 0.810 57.179 56.400 -0.051 0.000 0.801 21 E CB -0.161 29.537 29.700 -0.003 0.000 0.750 21 E HN 0.409 nan 8.360 nan 0.000 0.452 22 L N 0.421 121.509 121.223 -0.224 0.000 2.042 22 L HA -0.201 4.136 4.340 -0.006 0.000 0.210 22 L C 2.676 179.456 176.870 -0.150 0.000 1.076 22 L CA 1.661 56.350 54.840 -0.250 0.000 0.749 22 L CB -0.664 41.203 42.059 -0.321 0.000 0.893 22 L HN 0.228 nan 8.230 nan 0.000 0.432 23 T N -0.922 113.576 114.554 -0.093 0.000 2.652 23 T HA -0.258 4.088 4.350 -0.006 0.000 0.267 23 T C 1.901 176.573 174.700 -0.048 0.000 1.039 23 T CA 1.476 63.547 62.100 -0.047 0.000 1.153 23 T CB -0.216 68.642 68.868 -0.018 0.000 0.863 23 T HN 0.385 nan 8.240 nan 0.000 0.428 24 Q N 0.301 120.074 119.800 -0.044 0.000 2.020 24 Q HA -0.115 4.221 4.340 -0.006 0.000 0.202 24 Q C 2.731 178.705 176.000 -0.043 0.000 0.982 24 Q CA 1.040 56.824 55.803 -0.032 0.000 0.838 24 Q CB -0.141 28.584 28.738 -0.022 0.000 0.899 24 Q HN 0.440 nan 8.270 nan 0.000 0.423 25 Q N 0.363 120.126 119.800 -0.063 0.000 2.167 25 Q HA -0.069 4.267 4.340 -0.006 0.000 0.202 25 Q C 2.177 178.125 176.000 -0.087 0.000 0.970 25 Q CA 0.973 56.736 55.803 -0.067 0.000 0.855 25 Q CB -0.106 28.585 28.738 -0.078 0.000 0.911 25 Q HN 0.414 nan 8.270 nan 0.000 0.438 26 L N -0.069 121.078 121.223 -0.126 0.000 2.109 26 L HA -0.103 4.233 4.340 -0.006 0.000 0.207 26 L C 2.420 179.228 176.870 -0.103 0.000 1.086 26 L CA 0.907 55.652 54.840 -0.158 0.000 0.760 26 L CB -0.558 41.386 42.059 -0.191 0.000 0.910 26 L HN 0.096 nan 8.230 nan 0.000 0.437 27 A N -0.304 122.478 122.820 -0.063 0.000 1.877 27 A HA -0.296 4.021 4.320 -0.006 0.000 0.216 27 A C 2.204 179.772 177.584 -0.027 0.000 1.186 27 A CA 1.965 53.981 52.037 -0.035 0.000 0.620 27 A CB -0.556 18.437 19.000 -0.011 0.000 0.822 27 A HN 0.389 nan 8.150 nan 0.000 0.443 28 Q N -0.163 119.623 119.800 -0.023 0.000 2.050 28 Q HA -0.062 4.275 4.340 -0.006 0.000 0.202 28 Q C 2.057 178.062 176.000 0.008 0.000 0.980 28 Q CA 2.381 58.179 55.803 -0.008 0.000 0.840 28 Q CB -0.610 28.123 28.738 -0.008 0.000 0.898 28 Q HN 0.555 nan 8.270 nan 0.000 0.424 29 A N -0.656 122.173 122.820 0.016 0.000 1.930 29 A HA -0.131 4.186 4.320 -0.006 0.000 0.217 29 A C 2.163 179.843 177.584 0.159 0.000 1.175 29 A CA 1.998 54.095 52.037 0.099 0.000 0.627 29 A CB -0.891 18.198 19.000 0.148 0.000 0.815 29 A HN 0.612 nan 8.150 nan 0.000 0.443 30 T N -4.662 109.921 114.554 0.048 0.000 3.081 30 T HA 0.392 4.739 4.350 -0.006 0.000 0.250 30 T C 1.348 176.052 174.700 0.005 0.000 1.100 30 T CA 1.049 63.175 62.100 0.043 0.000 1.038 30 T CB -0.024 68.794 68.868 -0.082 0.000 0.962 30 T HN 1.673 nan 8.240 nan 0.000 0.516 31 G N 1.733 110.529 108.800 -0.006 0.000 2.198 31 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.260 31 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.260 31 G C -0.166 174.703 174.900 -0.052 0.000 1.025 31 G CA 0.224 45.311 45.100 -0.022 0.000 0.769 31 G HN 0.653 nan 8.290 nan 0.000 0.507 32 K N 0.111 120.472 120.400 -0.065 0.000 2.203 32 K HA 0.479 4.795 4.320 -0.006 0.000 0.251 32 K C -2.669 173.921 176.600 -0.017 0.000 0.944 32 K CA -2.110 54.114 56.287 -0.106 0.000 0.829 32 K CB 2.089 34.481 32.500 -0.180 0.000 1.125 32 K HN -0.055 nan 8.250 nan 0.000 0.430 33 P HA 0.033 nan 4.420 nan 0.000 0.271 33 P C -2.000 175.394 177.300 0.155 0.000 1.216 33 P CA -1.155 62.025 63.100 0.134 0.000 0.776 33 P CB 0.281 32.111 31.700 0.218 0.000 0.881 34 P HA -0.150 nan 4.420 nan 0.000 0.225 34 P C 0.982 178.310 177.300 0.047 0.000 1.148 34 P CA 1.303 64.433 63.100 0.051 0.000 0.779 34 P CB 0.129 31.843 31.700 0.023 0.000 0.780 35 Q N -1.035 118.781 119.800 0.027 0.000 2.234 35 Q HA -0.158 4.178 4.340 -0.006 0.000 0.206 35 Q C 1.693 177.622 176.000 -0.120 0.000 0.980 35 Q CA 1.500 57.265 55.803 -0.064 0.000 0.869 35 Q CB -1.012 27.640 28.738 -0.144 0.000 0.912 35 Q HN 0.416 nan 8.270 nan 0.000 0.436 36 Y N -0.459 119.806 120.300 -0.058 0.000 2.519 36 Y HA 0.064 4.610 4.550 -0.006 0.000 0.287 36 Y C 0.440 176.302 175.900 -0.064 0.000 1.128 36 Y CA -0.197 57.844 58.100 -0.098 0.000 1.282 36 Y CB 0.516 38.883 38.460 -0.155 0.000 1.027 36 Y HN 0.014 nan 8.280 nan 0.000 0.551 37 I N 1.222 121.855 120.570 0.106 0.000 2.416 37 I HA 0.265 4.431 4.170 -0.006 0.000 0.288 37 I C 0.285 176.441 176.117 0.064 0.000 1.051 37 I CA -0.311 61.030 61.300 0.067 0.000 1.375 37 I CB 0.381 38.402 38.000 0.034 0.000 1.407 37 I HN -0.057 nan 8.210 nan 0.000 0.516 38 A N 7.234 130.102 122.820 0.080 0.000 2.337 38 A HA 0.786 5.103 4.320 -0.006 0.000 0.329 38 A C -0.467 177.186 177.584 0.116 0.000 1.146 38 A CA -0.499 51.589 52.037 0.084 0.000 0.800 38 A CB 1.739 20.788 19.000 0.082 0.000 1.220 38 A HN 0.588 nan 8.150 nan 0.000 0.472 39 V N 0.088 120.070 119.914 0.113 0.000 2.789 39 V HA 0.778 4.894 4.120 -0.006 0.000 0.311 39 V C -0.717 175.481 176.094 0.173 0.000 1.073 39 V CA -0.504 61.889 62.300 0.155 0.000 0.921 39 V CB 1.524 33.420 31.823 0.121 0.000 1.009 39 V HN 1.109 nan 8.190 nan 0.000 0.426 40 H N 2.152 121.233 119.070 0.018 0.000 3.017 40 H HA 0.763 5.316 4.556 -0.005 0.000 0.340 40 H C -2.198 173.121 175.328 -0.014 0.000 1.014 40 H CA -0.601 55.446 56.048 -0.001 0.000 1.341 40 H CB 2.331 32.081 29.762 -0.021 0.000 1.739 40 H HN 0.716 nan 8.280 nan 0.000 0.506 41 V N 6.108 126.112 119.914 0.150 0.000 2.487 41 V HA 0.267 4.383 4.120 -0.006 0.000 0.298 41 V C -0.444 175.666 176.094 0.026 0.000 1.028 41 V CA -0.738 61.601 62.300 0.066 0.000 0.860 41 V CB 1.668 33.637 31.823 0.244 0.000 0.991 41 V HN 0.534 nan 8.190 nan 0.000 0.427 42 V N 7.357 127.225 119.914 -0.076 0.000 2.305 42 V HA 0.418 4.535 4.120 -0.006 0.000 0.275 42 V C -2.204 173.879 176.094 -0.019 0.000 1.020 42 V CA -1.339 60.929 62.300 -0.052 0.000 0.811 42 V CB 1.465 33.204 31.823 -0.139 0.000 1.031 42 V HN 0.704 nan 8.190 nan 0.000 0.439 43 P HA 0.420 nan 4.420 nan 0.000 0.301 43 P C -0.308 176.992 177.300 0.000 0.000 1.309 43 P CA -0.167 62.933 63.100 0.000 0.000 0.782 43 P CB 0.820 32.521 31.700 0.002 0.000 1.282 44 D N -2.903 117.495 120.400 -0.004 0.000 2.945 44 D HA -0.113 4.523 4.640 -0.006 0.000 0.225 44 D C -0.114 176.187 176.300 0.001 0.000 1.158 44 D CA 1.012 55.012 54.000 -0.001 0.000 0.805 44 D CB -0.870 39.932 40.800 0.003 0.000 1.098 44 D HN 0.378 nan 8.370 nan 0.000 0.426 45 Q N -0.229 119.571 119.800 0.000 0.000 2.306 45 Q HA 0.416 4.752 4.340 -0.006 0.000 0.241 45 Q C 0.507 176.511 176.000 0.007 0.000 0.948 45 Q CA -0.552 55.253 55.803 0.003 0.000 0.886 45 Q CB 1.001 29.739 28.738 0.000 0.000 1.227 45 Q HN 0.212 nan 8.270 nan 0.000 0.457 46 L N 3.333 124.561 121.223 0.009 0.000 2.334 46 L HA 0.255 4.592 4.340 -0.006 0.000 0.286 46 L C -0.358 176.522 176.870 0.017 0.000 1.108 46 L CA 0.740 55.587 54.840 0.012 0.000 0.875 46 L CB -0.159 41.906 42.059 0.010 0.000 1.246 46 L HN 0.475 nan 8.230 nan 0.000 0.439 47 M N 2.812 122.426 119.600 0.023 0.000 2.569 47 M HA 0.833 5.309 4.480 -0.006 0.000 0.279 47 M C -0.883 175.444 176.300 0.045 0.000 1.253 47 M CA -0.674 54.648 55.300 0.036 0.000 0.867 47 M CB 2.319 34.948 32.600 0.049 0.000 1.727 47 M HN 0.352 nan 8.290 nan 0.000 0.467 48 A N 1.244 124.097 122.820 0.055 0.000 2.475 48 A HA 0.922 5.239 4.320 -0.006 0.000 0.301 48 A C -2.213 175.435 177.584 0.106 0.000 1.059 48 A CA -0.498 51.581 52.037 0.069 0.000 0.710 48 A CB 1.686 20.708 19.000 0.037 0.000 1.288 48 A HN 0.743 nan 8.150 nan 0.000 0.408 49 F N 1.339 121.270 119.950 -0.032 0.000 2.539 49 F HA 0.545 5.072 4.527 -0.001 0.000 0.328 49 F C 0.971 176.745 175.800 -0.043 0.000 1.148 49 F CA 0.398 58.364 58.000 -0.058 0.000 0.940 49 F CB 1.885 40.817 39.000 -0.114 0.000 1.194 49 F HN 1.497 nan 8.300 nan 0.000 0.438 50 G N 3.230 112.040 108.800 0.015 0.000 2.225 50 G HA2 0.020 3.977 3.960 -0.006 0.000 0.267 50 G HA3 0.020 3.977 3.960 -0.006 0.000 0.267 50 G C 1.128 176.058 174.900 0.050 0.000 1.024 50 G CA 0.705 45.842 45.100 0.062 0.000 0.784 50 G HN 2.210 nan 8.290 nan 0.000 0.507 51 G N -1.944 106.874 108.800 0.030 0.000 2.184 51 G HA2 0.058 4.014 3.960 -0.006 0.000 0.264 51 G HA3 0.058 4.014 3.960 -0.006 0.000 0.264 51 G C 0.615 175.537 174.900 0.037 0.000 0.975 51 G CA 1.582 46.698 45.100 0.026 0.000 0.642 51 G HN 2.413 nan 8.290 nan 0.000 0.536 52 S N -1.106 114.629 115.700 0.058 0.000 2.537 52 S HA 0.737 5.203 4.470 -0.006 0.000 0.301 52 S C 0.836 175.467 174.600 0.051 0.000 1.092 52 S CA 0.667 58.896 58.200 0.048 0.000 1.048 52 S CB 2.078 65.306 63.200 0.047 0.000 1.053 52 S HN 0.467 nan 8.310 nan 0.000 0.501 53 S N 2.090 117.808 115.700 0.030 0.000 2.614 53 S HA 0.204 4.671 4.470 -0.006 0.000 0.230 53 S C 0.213 174.819 174.600 0.009 0.000 0.952 53 S CA -0.380 57.834 58.200 0.023 0.000 0.949 53 S CB -0.191 63.018 63.200 0.016 0.000 0.786 53 S HN 0.695 nan 8.310 nan 0.000 0.478 54 E N 2.710 122.912 120.200 0.004 0.000 2.438 54 E HA 0.087 4.434 4.350 -0.006 0.000 0.261 54 E C -2.497 174.085 176.600 -0.031 0.000 1.103 54 E CA -1.664 54.726 56.400 -0.018 0.000 0.959 54 E CB -0.231 29.452 29.700 -0.028 0.000 0.958 54 E HN 0.106 nan 8.360 nan 0.000 0.447 55 P HA -0.067 nan 4.420 nan 0.000 0.265 55 P C -0.487 176.759 177.300 -0.089 0.000 1.187 55 P CA 0.281 63.348 63.100 -0.055 0.000 0.766 55 P CB 0.363 32.027 31.700 -0.061 0.000 0.820 56 C N 0.690 119.946 119.300 -0.072 0.000 3.321 56 C HA 0.943 5.400 4.460 -0.006 0.000 0.329 56 C C -1.235 173.731 174.990 -0.039 0.000 1.394 56 C CA -0.971 57.978 59.018 -0.114 0.000 1.291 56 C CB 1.173 28.875 27.740 -0.065 0.000 1.606 56 C HN 0.674 nan 8.230 nan 0.000 0.463 57 A N 0.821 123.625 122.820 -0.026 0.000 2.520 57 A HA 0.851 5.167 4.320 -0.006 0.000 0.298 57 A C -1.562 176.081 177.584 0.098 0.000 1.051 57 A CA -0.508 51.549 52.037 0.034 0.000 0.690 57 A CB 1.099 20.121 19.000 0.037 0.000 1.281 57 A HN 1.110 nan 8.150 nan 0.000 0.402 58 L N 1.314 122.590 121.223 0.089 0.000 2.325 58 L HA 0.597 4.934 4.340 -0.006 0.000 0.281 58 L C -0.819 176.063 176.870 0.020 0.000 1.004 58 L CA -0.502 54.406 54.840 0.115 0.000 0.823 58 L CB 1.586 43.716 42.059 0.118 0.000 1.236 58 L HN 0.787 nan 8.230 nan 0.000 0.415 59 C N 0.829 120.140 119.300 0.018 0.000 2.971 59 C HA 0.805 5.261 4.460 -0.006 0.000 0.310 59 C C -0.005 174.936 174.990 -0.082 0.000 1.285 59 C CA -0.706 58.244 59.018 -0.112 0.000 1.593 59 C CB 2.186 29.887 27.740 -0.065 0.000 2.076 59 C HN 0.790 nan 8.230 nan 0.000 0.472 60 S N 0.692 116.313 115.700 -0.132 0.000 2.536 60 S HA 0.772 5.238 4.470 -0.006 0.000 0.287 60 S C -1.397 173.246 174.600 0.073 0.000 1.101 60 S CA -0.418 57.783 58.200 0.002 0.000 0.950 60 S CB 1.636 64.950 63.200 0.189 0.000 1.056 60 S HN 0.613 nan 8.310 nan 0.000 0.481 61 L N 3.377 124.625 121.223 0.043 0.000 2.372 61 L HA 0.589 4.926 4.340 -0.006 0.000 0.274 61 L C -1.608 175.352 176.870 0.151 0.000 0.988 61 L CA -0.159 54.807 54.840 0.211 0.000 0.833 61 L CB 0.907 43.092 42.059 0.209 0.000 1.236 61 L HN 0.724 nan 8.230 nan 0.000 0.410 62 H N 2.492 121.698 119.070 0.226 0.000 2.459 62 H HA 0.809 5.362 4.556 -0.006 0.000 0.332 62 H C -0.672 174.729 175.328 0.120 0.000 1.094 62 H CA -0.273 55.903 56.048 0.213 0.000 1.224 62 H CB 1.878 31.718 29.762 0.131 0.000 1.449 62 H HN 0.583 nan 8.280 nan 0.000 0.484 63 S N 2.267 118.085 115.700 0.197 0.000 2.556 63 S HA 0.457 4.924 4.470 -0.006 0.000 0.271 63 S C -1.036 173.591 174.600 0.046 0.000 1.135 63 S CA -0.804 57.440 58.200 0.073 0.000 0.858 63 S CB 0.778 63.999 63.200 0.035 0.000 1.114 63 S HN 0.552 nan 8.310 nan 0.000 0.468 64 I N 4.225 124.766 120.570 -0.047 0.000 2.281 64 I HA 0.496 4.663 4.170 -0.006 0.000 0.293 64 I C 1.082 177.164 176.117 -0.059 0.000 1.085 64 I CA 0.401 61.667 61.300 -0.056 0.000 1.257 64 I CB -0.059 37.851 38.000 -0.149 0.000 1.430 64 I HN 1.021 nan 8.210 nan 0.000 0.489 65 G N 5.781 114.576 108.800 -0.009 0.000 2.796 65 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.226 65 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.226 65 G C 0.336 175.243 174.900 0.011 0.000 1.381 65 G CA -0.527 44.569 45.100 -0.008 0.000 0.867 65 G HN 0.648 nan 8.290 nan 0.000 0.552 66 K N -2.239 118.171 120.400 0.017 0.000 3.209 66 K HA -0.183 4.134 4.320 -0.006 0.000 0.289 66 K C 0.537 177.220 176.600 0.138 0.000 1.191 66 K CA 1.730 58.057 56.287 0.067 0.000 0.851 66 K CB -1.561 30.992 32.500 0.089 0.000 1.242 66 K HN 0.811 nan 8.250 nan 0.000 0.480 67 I N 0.451 121.065 120.570 0.075 0.000 2.404 67 I HA 0.666 4.833 4.170 -0.006 0.000 0.293 67 I C 0.989 177.083 176.117 -0.037 0.000 0.992 67 I CA -0.024 61.309 61.300 0.055 0.000 1.149 67 I CB 1.620 39.669 38.000 0.082 0.000 1.315 67 I HN 0.279 nan 8.210 nan 0.000 0.446 68 G N 3.020 111.749 108.800 -0.120 0.000 2.322 68 G HA2 0.381 4.337 3.960 -0.006 0.000 0.295 68 G HA3 0.381 4.337 3.960 -0.006 0.000 0.295 68 G C 0.370 175.161 174.900 -0.182 0.000 1.369 68 G CA -0.149 44.876 45.100 -0.123 0.000 0.821 68 G HN 0.722 nan 8.290 nan 0.000 0.536 69 G N 0.182 108.899 108.800 -0.139 0.000 2.628 69 G HA2 0.130 4.086 3.960 -0.006 0.000 0.217 69 G HA3 0.130 4.086 3.960 -0.006 0.000 0.217 69 G C 2.090 176.882 174.900 -0.181 0.000 1.240 69 G CA 2.971 47.988 45.100 -0.139 0.000 0.792 69 G HN 1.735 nan 8.290 nan 0.000 0.593 70 A N 0.070 122.788 122.820 -0.171 0.000 1.898 70 A HA -0.046 4.271 4.320 -0.006 0.000 0.216 70 A C 2.418 179.823 177.584 -0.297 0.000 1.181 70 A CA 2.177 54.101 52.037 -0.188 0.000 0.620 70 A CB -0.466 18.447 19.000 -0.145 0.000 0.819 70 A HN 0.432 nan 8.150 nan 0.000 0.442 71 Q N 0.363 119.939 119.800 -0.373 0.000 2.061 71 Q HA -0.168 4.169 4.340 -0.006 0.000 0.204 71 Q C 1.846 177.250 176.000 -0.993 0.000 0.984 71 Q CA 1.866 57.267 55.803 -0.670 0.000 0.846 71 Q CB -0.311 28.092 28.738 -0.559 0.000 0.902 71 Q HN 0.651 nan 8.270 nan 0.000 0.421 72 N N 0.169 118.445 118.700 -0.708 0.000 2.244 72 N HA -0.094 4.643 4.740 -0.006 0.000 0.183 72 N C 1.466 176.697 175.510 -0.465 0.000 1.016 72 N CA 0.983 53.551 53.050 -0.803 0.000 0.866 72 N CB -0.107 37.863 38.487 -0.862 0.000 0.980 72 N HN 0.224 nan 8.380 nan 0.000 0.430 73 R N 0.031 120.340 120.500 -0.317 0.000 2.081 73 R HA 0.011 4.347 4.340 -0.006 0.000 0.235 73 R C 2.239 178.457 176.300 -0.138 0.000 1.131 73 R CA 1.109 57.114 56.100 -0.159 0.000 0.960 73 R CB -0.424 29.803 30.300 -0.122 0.000 0.856 73 R HN 0.131 nan 8.270 nan 0.000 0.436 74 S N -0.098 115.457 115.700 -0.241 0.000 2.368 74 S HA -0.142 4.325 4.470 -0.006 0.000 0.225 74 S C 1.720 176.291 174.600 -0.049 0.000 1.030 74 S CA 1.104 59.197 58.200 -0.177 0.000 0.999 74 S CB -0.170 62.874 63.200 -0.261 0.000 0.844 74 S HN 0.280 nan 8.310 nan 0.000 0.459 75 Y N 1.929 122.190 120.300 -0.064 0.000 2.224 75 Y HA 0.001 4.547 4.550 -0.007 0.000 0.289 75 Y C 2.995 178.943 175.900 0.079 0.000 1.146 75 Y CA 0.737 58.837 58.100 0.001 0.000 1.182 75 Y CB -1.263 37.224 38.460 0.045 0.000 0.983 75 Y HN 0.219 nan 8.280 nan 0.000 0.524 76 S N -0.177 115.681 115.700 0.264 0.000 2.368 76 S HA -0.200 4.267 4.470 -0.006 0.000 0.225 76 S C 2.078 176.756 174.600 0.129 0.000 1.030 76 S CA 1.415 59.758 58.200 0.238 0.000 0.999 76 S CB -0.231 63.102 63.200 0.221 0.000 0.844 76 S HN 0.412 nan 8.310 nan 0.000 0.459 77 K N 0.756 121.203 120.400 0.078 0.000 2.026 77 K HA -0.118 4.199 4.320 -0.006 0.000 0.208 77 K C 2.182 178.811 176.600 0.048 0.000 1.048 77 K CA 1.221 57.536 56.287 0.048 0.000 0.929 77 K CB -0.314 32.197 32.500 0.018 0.000 0.713 77 K HN 0.218 nan 8.250 nan 0.000 0.439 78 L N 1.027 122.283 121.223 0.054 0.000 1.989 78 L HA -0.193 4.143 4.340 -0.006 0.000 0.211 78 L C 1.986 178.867 176.870 0.017 0.000 1.071 78 L CA 1.599 56.459 54.840 0.034 0.000 0.749 78 L CB -0.497 41.585 42.059 0.039 0.000 0.890 78 L HN 0.192 nan 8.230 nan 0.000 0.431 79 L N -1.043 120.192 121.223 0.020 0.000 2.131 79 L HA -0.131 4.205 4.340 -0.006 0.000 0.206 79 L C 2.641 179.556 176.870 0.074 0.000 1.087 79 L CA 1.295 56.127 54.840 -0.015 0.000 0.767 79 L CB -1.652 40.370 42.059 -0.063 0.000 0.917 79 L HN 0.406 nan 8.230 nan 0.000 0.441 80 C N -0.391 118.962 119.300 0.087 0.000 2.425 80 C HA -0.083 4.374 4.460 -0.006 0.000 0.277 80 C C 2.828 177.854 174.990 0.060 0.000 1.280 80 C CA 0.730 59.794 59.018 0.077 0.000 1.744 80 C CB -1.522 26.257 27.740 0.066 0.000 1.989 80 C HN 0.666 nan 8.230 nan 0.000 0.491 81 G N 0.181 109.012 108.800 0.051 0.000 2.402 81 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.216 81 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.216 81 G C 1.575 176.511 174.900 0.060 0.000 1.162 81 G CA 0.516 45.641 45.100 0.042 0.000 0.777 81 G HN 0.515 nan 8.290 nan 0.000 0.539 82 L N -0.160 121.111 121.223 0.079 0.000 2.027 82 L HA 0.027 4.364 4.340 -0.006 0.000 0.206 82 L C 2.899 179.887 176.870 0.197 0.000 1.074 82 L CA 0.563 55.486 54.840 0.137 0.000 0.745 82 L CB -0.355 41.779 42.059 0.126 0.000 0.898 82 L HN 0.178 nan 8.230 nan 0.000 0.433 83 L N -0.600 120.733 121.223 0.184 0.000 2.083 83 L HA -0.197 4.140 4.340 -0.006 0.000 0.209 83 L C 2.849 179.753 176.870 0.056 0.000 1.083 83 L CA 1.098 56.032 54.840 0.157 0.000 0.752 83 L CB -0.735 41.414 42.059 0.150 0.000 0.899 83 L HN 0.245 nan 8.230 nan 0.000 0.433 84 A N 0.022 122.867 122.820 0.042 0.000 1.858 84 A HA -0.265 4.051 4.320 -0.006 0.000 0.216 84 A C 2.270 179.856 177.584 0.004 0.000 1.190 84 A CA 1.942 53.983 52.037 0.008 0.000 0.617 84 A CB -0.538 18.465 19.000 0.005 0.000 0.827 84 A HN 0.454 nan 8.150 nan 0.000 0.443 85 E N -0.996 119.218 120.200 0.024 0.000 2.047 85 E HA -0.184 4.162 4.350 -0.006 0.000 0.191 85 E C 2.223 178.826 176.600 0.005 0.000 0.987 85 E CA 1.023 57.434 56.400 0.019 0.000 0.799 85 E CB 0.019 29.740 29.700 0.036 0.000 0.752 85 E HN 0.354 nan 8.360 nan 0.000 0.449 86 R N -0.414 120.094 120.500 0.013 0.000 2.090 86 R HA 0.047 4.383 4.340 -0.006 0.000 0.219 86 R C 1.785 177.980 176.300 -0.176 0.000 1.100 86 R CA 0.543 56.609 56.100 -0.057 0.000 0.991 86 R CB -0.228 30.072 30.300 0.001 0.000 0.893 86 R HN 0.233 nan 8.270 nan 0.000 0.443 87 L N 0.466 121.586 121.223 -0.170 0.000 2.693 87 L HA 0.265 4.602 4.340 -0.006 0.000 0.235 87 L C 0.198 177.007 176.870 -0.101 0.000 1.127 87 L CA 0.291 55.019 54.840 -0.186 0.000 0.914 87 L CB -0.034 41.900 42.059 -0.207 0.000 1.193 87 L HN 0.086 nan 8.230 nan 0.000 0.502 88 R N -0.057 120.402 120.500 -0.068 0.000 3.531 88 R HA -0.157 4.179 4.340 -0.006 0.000 0.280 88 R C -0.235 176.032 176.300 -0.055 0.000 1.130 88 R CA 0.471 56.540 56.100 -0.052 0.000 0.757 88 R CB -2.724 27.545 30.300 -0.051 0.000 1.218 88 R HN 0.262 nan 8.270 nan 0.000 0.454 89 I N 0.618 121.156 120.570 -0.054 0.000 2.331 89 I HA 0.109 4.276 4.170 -0.006 0.000 0.292 89 I C 1.162 177.234 176.117 -0.075 0.000 0.998 89 I CA -0.362 60.896 61.300 -0.069 0.000 1.267 89 I CB 1.738 39.700 38.000 -0.062 0.000 1.386 89 I HN 0.006 nan 8.210 nan 0.000 0.476 90 S N 7.429 123.067 115.700 -0.103 0.000 2.537 90 S HA 0.135 4.601 4.470 -0.006 0.000 0.286 90 S C -1.411 173.109 174.600 -0.133 0.000 1.299 90 S CA -1.010 57.126 58.200 -0.107 0.000 1.067 90 S CB 0.772 63.901 63.200 -0.119 0.000 0.864 90 S HN 0.376 nan 8.310 nan 0.000 0.494 91 P HA -0.126 nan 4.420 nan 0.000 0.217 91 P C 0.693 177.922 177.300 -0.118 0.000 1.148 91 P CA 1.109 64.167 63.100 -0.069 0.000 0.828 91 P CB -0.070 31.618 31.700 -0.021 0.000 0.783 92 D N -1.326 118.987 120.400 -0.145 0.000 2.363 92 D HA -0.099 4.538 4.640 -0.006 0.000 0.226 92 D C 0.964 176.982 176.300 -0.470 0.000 1.020 92 D CA 0.448 54.340 54.000 -0.179 0.000 0.892 92 D CB -0.623 40.124 40.800 -0.088 0.000 0.900 92 D HN 0.177 nan 8.370 nan 0.000 0.531 93 R N 0.041 120.158 120.500 -0.640 0.000 2.696 93 R HA 0.349 4.686 4.340 -0.006 0.000 0.355 93 R C -0.830 174.824 176.300 -1.077 0.000 1.138 93 R CA -0.250 55.051 56.100 -1.332 0.000 1.059 93 R CB 1.295 31.098 30.300 -0.829 0.000 1.380 93 R HN -0.005 nan 8.270 nan 0.000 0.578 94 V N 1.164 120.713 119.914 -0.609 0.000 2.588 94 V HA 0.382 4.498 4.120 -0.006 0.000 0.304 94 V C -1.107 175.006 176.094 0.031 0.000 1.042 94 V CA -0.907 61.281 62.300 -0.187 0.000 0.877 94 V CB 1.919 33.718 31.823 -0.040 0.000 0.996 94 V HN 0.085 nan 8.190 nan 0.000 0.425 95 Y N 4.289 124.727 120.300 0.230 0.000 2.393 95 Y HA 0.698 5.247 4.550 -0.003 0.000 0.341 95 Y C 0.003 175.943 175.900 0.066 0.000 0.988 95 Y CA -1.618 56.584 58.100 0.171 0.000 1.078 95 Y CB 1.886 40.449 38.460 0.171 0.000 1.203 95 Y HN 0.431 nan 8.280 nan 0.000 0.453 96 I N 3.295 123.967 120.570 0.170 0.000 2.410 96 I HA 0.326 4.493 4.170 -0.006 0.000 0.286 96 I C -0.770 175.160 176.117 -0.312 0.000 1.009 96 I CA -0.582 60.662 61.300 -0.094 0.000 1.111 96 I CB 1.403 39.292 38.000 -0.185 0.000 1.262 96 I HN 0.549 nan 8.210 nan 0.000 0.443 97 N N 5.424 123.939 118.700 -0.307 0.000 2.434 97 N HA 0.386 5.122 4.740 -0.006 0.000 0.272 97 N C -1.414 173.677 175.510 -0.699 0.000 1.040 97 N CA -0.433 52.357 53.050 -0.434 0.000 0.956 97 N CB 0.888 39.205 38.487 -0.283 0.000 1.108 97 N HN 0.397 nan 8.380 nan 0.000 0.481 98 Y N 1.827 121.856 120.300 -0.450 0.000 2.342 98 Y HA 0.343 4.889 4.550 -0.007 0.000 0.334 98 Y C -0.702 174.820 175.900 -0.629 0.000 1.067 98 Y CA -0.543 57.354 58.100 -0.339 0.000 1.128 98 Y CB 0.870 39.263 38.460 -0.113 0.000 1.200 98 Y HN 0.438 nan 8.280 nan 0.000 0.464 99 Y N 1.393 121.695 120.300 0.002 0.000 2.329 99 Y HA 0.198 4.745 4.550 -0.005 0.000 0.328 99 Y C -0.634 175.297 175.900 0.051 0.000 0.992 99 Y CA -1.385 56.698 58.100 -0.028 0.000 1.151 99 Y CB 1.425 39.776 38.460 -0.183 0.000 1.150 99 Y HN 0.509 nan 8.280 nan 0.000 0.450 100 D N 4.493 125.002 120.400 0.182 0.000 2.411 100 D HA 0.198 4.835 4.640 -0.006 0.000 0.225 100 D C -0.542 175.847 176.300 0.148 0.000 1.156 100 D CA -0.136 53.946 54.000 0.137 0.000 0.874 100 D CB 0.565 41.416 40.800 0.085 0.000 1.034 100 D HN 0.322 nan 8.370 nan 0.000 0.502 101 M N 2.637 122.327 119.600 0.151 0.000 2.249 101 M HA 0.193 4.669 4.480 -0.006 0.000 0.351 101 M C 0.594 176.955 176.300 0.102 0.000 1.180 101 M CA -0.495 54.891 55.300 0.143 0.000 1.127 101 M CB 0.814 33.508 32.600 0.158 0.000 1.546 101 M HN 0.325 nan 8.290 nan 0.000 0.461 102 N N 1.110 119.872 118.700 0.103 0.000 2.518 102 N HA 0.172 4.909 4.740 -0.006 0.000 0.266 102 N C 0.669 176.249 175.510 0.117 0.000 1.196 102 N CA 0.192 53.299 53.050 0.096 0.000 0.947 102 N CB 1.394 39.938 38.487 0.095 0.000 1.098 102 N HN 0.740 nan 8.380 nan 0.000 0.450 103 A N 3.854 126.746 122.820 0.119 0.000 1.948 103 A HA -0.169 4.148 4.320 -0.006 0.000 0.220 103 A C 2.043 179.759 177.584 0.220 0.000 1.177 103 A CA 2.071 54.216 52.037 0.181 0.000 0.636 103 A CB -0.775 18.328 19.000 0.172 0.000 0.815 103 A HN 0.806 nan 8.150 nan 0.000 0.449 104 A N -0.516 122.406 122.820 0.170 0.000 2.121 104 A HA -0.088 4.228 4.320 -0.006 0.000 0.218 104 A C 1.465 179.127 177.584 0.130 0.000 1.154 104 A CA 1.413 53.543 52.037 0.154 0.000 0.679 104 A CB -0.332 18.754 19.000 0.144 0.000 0.795 104 A HN 0.512 nan 8.150 nan 0.000 0.458 105 N N -0.500 118.279 118.700 0.133 0.000 2.214 105 N HA 0.181 4.917 4.740 -0.006 0.000 0.214 105 N C -0.788 174.801 175.510 0.132 0.000 1.132 105 N CA 0.257 53.373 53.050 0.110 0.000 0.856 105 N CB 1.083 39.625 38.487 0.092 0.000 1.020 105 N HN 0.146 nan 8.380 nan 0.000 0.509 106 V N 0.553 120.586 119.914 0.199 0.000 2.350 106 V HA 0.549 4.666 4.120 -0.006 0.000 0.285 106 V C 0.704 176.954 176.094 0.260 0.000 1.014 106 V CA -1.127 61.332 62.300 0.265 0.000 0.831 106 V CB 1.206 33.260 31.823 0.384 0.000 1.000 106 V HN 0.100 nan 8.190 nan 0.000 0.433 107 G N 3.381 112.279 108.800 0.164 0.000 2.415 107 G HA2 0.489 4.445 3.960 -0.006 0.000 0.269 107 G HA3 0.489 4.445 3.960 -0.006 0.000 0.269 107 G C -1.355 173.646 174.900 0.169 0.000 1.209 107 G CA -0.260 44.901 45.100 0.101 0.000 0.835 107 G HN 0.863 nan 8.290 nan 0.000 0.534 108 W N 2.340 123.527 121.300 -0.187 0.000 3.818 108 W HA 0.378 5.035 4.660 -0.005 0.000 0.283 108 W C -0.143 176.245 176.519 -0.219 0.000 1.265 108 W CA -0.862 56.360 57.345 -0.205 0.000 1.226 108 W CB 0.462 29.704 29.460 -0.363 0.000 1.281 108 W HN 0.827 nan 8.180 nan 0.000 0.539 109 N N 4.972 123.096 118.700 -0.959 0.000 2.714 109 N HA -0.331 4.405 4.740 -0.006 0.000 0.253 109 N C 0.258 175.429 175.510 -0.564 0.000 1.024 109 N CA 1.640 54.050 53.050 -1.067 0.000 0.726 109 N CB -1.000 36.185 38.487 -2.170 0.000 0.908 109 N HN 0.913 nan 8.380 nan 0.000 0.542 110 N N -1.967 116.531 118.700 -0.338 0.000 2.936 110 N HA -0.228 4.509 4.740 -0.006 0.000 0.236 110 N C -0.367 175.051 175.510 -0.153 0.000 0.930 110 N CA 1.167 54.093 53.050 -0.206 0.000 0.966 110 N CB -0.856 37.518 38.487 -0.189 0.000 1.090 110 N HN 0.509 nan 8.380 nan 0.000 0.592 111 S N -1.938 113.664 115.700 -0.164 0.000 3.287 111 S HA 0.746 5.213 4.470 -0.006 0.000 0.324 111 S C -0.819 173.738 174.600 -0.071 0.000 1.205 111 S CA 0.165 58.307 58.200 -0.096 0.000 1.020 111 S CB 1.275 64.421 63.200 -0.089 0.000 1.398 111 S HN 0.303 nan 8.310 nan 0.000 0.679 112 T N -1.041 113.488 114.554 -0.043 0.000 2.831 112 T HA 0.636 4.983 4.350 -0.006 0.000 0.287 112 T C -0.165 174.492 174.700 -0.071 0.000 1.070 112 T CA -0.426 61.660 62.100 -0.023 0.000 1.010 112 T CB 0.357 69.271 68.868 0.076 0.000 1.264 112 T HN 0.305 nan 8.240 nan 0.000 0.532 113 F N 0.946 120.997 119.950 0.169 0.000 2.811 113 F HA 0.474 4.997 4.527 -0.005 0.000 0.301 113 F C 1.665 177.525 175.800 0.101 0.000 1.151 113 F CA -0.105 57.976 58.000 0.135 0.000 1.412 113 F CB -0.259 38.791 39.000 0.085 0.000 1.113 113 F HN 0.736 nan 8.300 nan 0.000 0.579 114 A N 0.769 123.721 122.820 0.220 0.000 2.294 114 A HA 0.549 4.866 4.320 -0.006 0.000 0.316 114 A C 0.482 178.134 177.584 0.114 0.000 1.359 114 A CA -0.268 51.868 52.037 0.164 0.000 0.956 114 A CB -0.080 19.026 19.000 0.176 0.000 1.155 114 A HN 0.420 nan 8.150 nan 0.000 0.544 115 L N 1.399 122.668 121.223 0.077 0.000 2.766 115 L HA 0.177 4.514 4.340 -0.006 0.000 0.242 115 L C 1.291 178.135 176.870 -0.043 0.000 1.136 115 L CA 0.169 55.029 54.840 0.034 0.000 0.933 115 L CB 0.217 42.304 42.059 0.048 0.000 1.241 115 L HN 0.609 nan 8.230 nan 0.000 0.522 116 E N -0.703 119.428 120.200 -0.115 0.000 2.140 116 E HA 0.086 4.432 4.350 -0.006 0.000 0.191 116 E C -0.028 176.201 176.600 -0.620 0.000 0.973 116 E CA 0.854 57.020 56.400 -0.389 0.000 0.829 116 E CB 0.260 29.656 29.700 -0.506 0.000 0.781 116 E HN 0.465 nan 8.360 nan 0.000 0.466 117 H N -1.669 117.353 119.070 -0.081 0.000 2.960 117 H HA 0.410 4.963 4.556 -0.006 0.000 0.303 117 H C -0.537 174.683 175.328 -0.181 0.000 1.412 117 H CA -0.955 54.953 56.048 -0.234 0.000 1.227 117 H CB 0.948 30.414 29.762 -0.494 0.000 1.912 117 H HN -0.035 nan 8.280 nan 0.000 0.583 118 H N 0.000 119.175 119.070 0.174 0.000 2.539 118 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 118 H CA 0.000 56.103 56.048 0.092 0.000 1.023 118 H CB 0.000 29.808 29.762 0.077 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496