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 1com_1_F DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLRPD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.308 176.300 0.013 0.000 1.140 2 M CA 0.000 55.306 55.300 0.010 0.000 0.988 2 M CB 0.000 32.607 32.600 0.011 0.000 1.302 3 I N 1.744 122.324 120.570 0.015 0.000 2.441 3 I HA 0.666 nan 4.170 nan 0.000 0.295 3 I C -1.184 174.950 176.117 0.027 0.000 0.994 3 I CA -0.858 60.454 61.300 0.020 0.000 1.144 3 I CB 1.716 39.726 38.000 0.017 0.000 1.314 3 I HN 0.001 8.220 8.210 0.015 0.000 0.445 4 R N 5.833 126.353 120.500 0.033 0.000 2.686 4 R HA 0.447 nan 4.340 nan 0.000 0.283 4 R C -1.275 175.060 176.300 0.059 0.000 0.978 4 R CA -2.438 53.689 56.100 0.045 0.000 0.897 4 R CB 4.104 34.427 30.300 0.039 0.000 1.192 4 R HN 0.781 9.070 8.270 0.033 0.000 0.457 5 G N 0.590 109.437 108.800 0.078 0.000 2.420 5 G HA2 0.585 nan 3.960 nan 0.000 0.284 5 G HA3 0.585 nan 3.960 nan 0.000 0.284 5 G C -1.912 173.080 174.900 0.152 0.000 1.177 5 G CA -0.955 44.201 45.100 0.093 0.000 0.841 5 G HN 0.336 8.673 8.290 0.080 0.000 0.527 6 I N 1.059 121.714 120.570 0.142 0.000 2.498 6 I HA 0.296 nan 4.170 nan 0.000 0.290 6 I C -1.406 174.824 176.117 0.188 0.000 1.032 6 I CA -0.659 60.755 61.300 0.190 0.000 1.073 6 I CB 3.394 41.426 38.000 0.053 0.000 1.251 6 I HN 0.449 8.721 8.210 0.102 0.000 0.426 7 R N 4.249 124.936 120.500 0.313 0.000 2.732 7 R HA 0.885 nan 4.340 nan 0.000 0.278 7 R C -1.134 175.075 176.300 -0.151 0.000 0.976 7 R CA -2.672 53.447 56.100 0.031 0.000 0.963 7 R CB 3.436 33.695 30.300 -0.068 0.000 1.150 7 R HN 0.560 9.220 8.270 0.650 0.000 0.478 8 G N -2.298 106.341 108.800 -0.269 0.000 2.692 8 G HA2 0.842 nan 3.960 nan 0.000 0.291 8 G HA3 0.842 nan 3.960 nan 0.000 0.291 8 G C -3.047 171.625 174.900 -0.380 0.000 1.423 8 G CA -0.200 44.643 45.100 -0.428 0.000 0.843 8 G HN 0.080 8.262 8.290 -0.180 0.000 0.486 9 A N -1.847 120.756 122.820 -0.362 0.000 2.604 9 A HA 0.909 nan 4.320 nan 0.000 0.295 9 A C -2.693 174.862 177.584 -0.048 0.000 1.067 9 A CA -0.398 51.569 52.037 -0.117 0.000 0.683 9 A CB 3.213 22.236 19.000 0.039 0.000 1.281 9 A HN 0.116 8.004 8.150 -0.437 0.000 0.407 10 T N -1.072 113.473 114.554 -0.015 0.000 2.731 10 T HA 0.616 nan 4.350 nan 0.000 0.300 10 T C -2.415 172.287 174.700 0.004 0.000 1.283 10 T CA -1.299 60.799 62.100 -0.003 0.000 1.005 10 T CB 2.814 71.667 68.868 -0.025 0.000 1.420 10 T HN 0.099 8.331 8.240 -0.013 0.000 0.503 11 T N -3.114 111.441 114.554 0.003 0.000 2.896 11 T HA 0.829 nan 4.350 nan 0.000 0.297 11 T C -1.163 173.532 174.700 -0.008 0.000 1.108 11 T CA -2.189 59.910 62.100 -0.001 0.000 1.004 11 T CB 3.118 71.990 68.868 0.007 0.000 1.159 11 T HN -0.200 8.041 8.240 0.001 0.000 0.499 12 V N -4.545 115.362 119.914 -0.012 0.000 2.715 12 V HA 0.472 nan 4.120 nan 0.000 0.310 12 V C -0.520 175.567 176.094 -0.011 0.000 1.054 12 V CA -2.788 59.503 62.300 -0.014 0.000 0.928 12 V CB 1.819 33.630 31.823 -0.020 0.000 1.007 12 V HN 0.525 8.707 8.190 -0.014 0.000 0.437 13 E N 2.147 122.341 120.200 -0.009 0.000 2.216 13 E HA -0.132 nan 4.350 nan 0.000 0.192 13 E C -0.155 176.440 176.600 -0.008 0.000 0.988 13 E CA 1.837 58.233 56.400 -0.007 0.000 0.834 13 E CB 0.815 30.512 29.700 -0.005 0.000 0.772 13 E HN 0.101 8.768 8.360 -0.009 -0.313 0.479 14 R N -3.155 117.339 120.500 -0.010 0.000 2.604 14 R HA 0.190 nan 4.340 nan 0.000 0.281 14 R C -1.731 174.561 176.300 -0.014 0.000 1.020 14 R CA -1.107 54.987 56.100 -0.010 0.000 0.899 14 R CB 3.048 33.343 30.300 -0.007 0.000 1.205 14 R HN -0.631 7.687 8.270 -0.012 -0.055 0.450 15 D N 3.869 124.261 120.400 -0.013 0.000 2.600 15 D HA -0.066 nan 4.640 nan 0.000 0.226 15 D C -0.632 175.660 176.300 -0.013 0.000 1.119 15 D CA 0.279 54.268 54.000 -0.018 0.000 1.051 15 D CB -0.882 39.912 40.800 -0.010 0.000 1.106 15 D HN 0.220 8.586 8.370 -0.007 0.000 0.491 16 T N 2.319 116.864 114.554 -0.015 0.000 2.930 16 T HA 0.328 nan 4.350 nan 0.000 0.290 16 T C 0.314 175.005 174.700 -0.016 0.000 1.052 16 T CA -2.274 59.819 62.100 -0.013 0.000 1.017 16 T CB 2.702 71.564 68.868 -0.009 0.000 1.137 16 T HN -0.557 7.637 8.240 -0.018 0.035 0.511 17 E N 2.725 122.917 120.200 -0.013 0.000 2.031 17 E HA -0.323 nan 4.350 nan 0.000 0.193 17 E C 1.522 178.116 176.600 -0.010 0.000 0.994 17 E CA 4.512 60.905 56.400 -0.012 0.000 0.800 17 E CB 0.116 29.812 29.700 -0.007 0.000 0.752 17 E HN 0.570 8.923 8.360 -0.011 0.000 0.447 18 E N -2.521 117.674 120.200 -0.009 0.000 2.130 18 E HA -0.383 nan 4.350 nan 0.000 0.196 18 E C 2.545 179.138 176.600 -0.012 0.000 0.998 18 E CA 2.956 59.350 56.400 -0.009 0.000 0.806 18 E CB -0.419 29.276 29.700 -0.008 0.000 0.738 18 E HN -0.189 8.166 8.360 -0.008 0.000 0.459 19 E N -0.325 119.867 120.200 -0.013 0.000 2.086 19 E HA -0.149 nan 4.350 nan 0.000 0.190 19 E C 1.773 178.362 176.600 -0.018 0.000 0.975 19 E CA 2.370 58.761 56.400 -0.015 0.000 0.813 19 E CB -0.298 29.393 29.700 -0.014 0.000 0.768 19 E HN -0.596 7.722 8.360 -0.013 0.035 0.457 20 I N 0.898 121.457 120.570 -0.019 0.000 2.142 20 I HA -0.527 nan 4.170 nan 0.000 0.240 20 I C 1.960 178.066 176.117 -0.018 0.000 1.078 20 I CA 4.310 65.598 61.300 -0.021 0.000 1.343 20 I CB -0.065 37.922 38.000 -0.023 0.000 1.046 20 I HN -0.584 7.615 8.210 -0.018 0.000 0.405 21 L N -2.768 118.447 121.223 -0.014 0.000 2.042 21 L HA -0.504 nan 4.340 nan 0.000 0.210 21 L C 2.133 178.988 176.870 -0.026 0.000 1.076 21 L CA 3.337 58.168 54.840 -0.016 0.000 0.749 21 L CB -0.911 41.142 42.059 -0.010 0.000 0.893 21 L HN 0.102 8.325 8.230 -0.011 0.000 0.432 22 Q N -0.843 118.943 119.800 -0.023 0.000 2.050 22 Q HA -0.360 nan 4.340 nan 0.000 0.202 22 Q C 2.493 178.474 176.000 -0.032 0.000 0.980 22 Q CA 3.408 59.195 55.803 -0.027 0.000 0.840 22 Q CB -0.159 28.566 28.738 -0.021 0.000 0.898 22 Q HN -0.503 7.756 8.270 -0.019 0.000 0.424 23 K N -0.883 119.500 120.400 -0.028 0.000 2.026 23 K HA -0.268 nan 4.320 nan 0.000 0.208 23 K C 2.672 179.247 176.600 -0.041 0.000 1.048 23 K CA 2.560 58.828 56.287 -0.030 0.000 0.929 23 K CB -0.549 31.936 32.500 -0.024 0.000 0.713 23 K HN 0.179 8.414 8.250 -0.025 0.000 0.439 24 T N 2.492 117.020 114.554 -0.043 0.000 2.708 24 T HA -0.283 nan 4.350 nan 0.000 0.266 24 T C 1.772 176.425 174.700 -0.079 0.000 1.037 24 T CA 4.928 66.995 62.100 -0.055 0.000 1.146 24 T CB -0.667 68.175 68.868 -0.042 0.000 0.865 24 T HN 0.022 8.241 8.240 -0.035 0.000 0.435 25 K N 1.290 121.644 120.400 -0.077 0.000 2.057 25 K HA -0.460 nan 4.320 nan 0.000 0.207 25 K C 1.779 178.315 176.600 -0.107 0.000 1.049 25 K CA 3.653 59.878 56.287 -0.103 0.000 0.931 25 K CB -0.242 32.210 32.500 -0.081 0.000 0.714 25 K HN -0.117 8.097 8.250 -0.059 0.000 0.440 26 Q N -1.296 118.458 119.800 -0.077 0.000 2.124 26 Q HA -0.332 nan 4.340 nan 0.000 0.202 26 Q C 2.695 178.649 176.000 -0.077 0.000 0.977 26 Q CA 2.922 58.685 55.803 -0.067 0.000 0.850 26 Q CB -0.107 28.603 28.738 -0.046 0.000 0.901 26 Q HN -0.541 7.691 8.270 -0.063 0.000 0.429 27 L N 0.462 121.637 121.223 -0.080 0.000 2.017 27 L HA -0.295 nan 4.340 nan 0.000 0.208 27 L C 1.290 178.088 176.870 -0.119 0.000 1.073 27 L CA 3.170 57.957 54.840 -0.088 0.000 0.745 27 L CB -0.385 41.622 42.059 -0.086 0.000 0.894 27 L HN -0.353 7.833 8.230 -0.074 0.000 0.432 28 L N -1.820 119.309 121.223 -0.157 0.000 2.012 28 L HA -0.576 nan 4.340 nan 0.000 0.210 28 L C 2.213 178.934 176.870 -0.248 0.000 1.073 28 L CA 3.676 58.371 54.840 -0.241 0.000 0.748 28 L CB -0.668 41.192 42.059 -0.331 0.000 0.891 28 L HN 0.217 8.289 8.230 -0.144 0.071 0.431 29 E N -1.407 118.673 120.200 -0.199 0.000 2.153 29 E HA -0.398 nan 4.350 nan 0.000 0.194 29 E C 2.544 179.094 176.600 -0.084 0.000 0.988 29 E CA 3.302 59.615 56.400 -0.145 0.000 0.811 29 E CB -0.397 29.239 29.700 -0.107 0.000 0.746 29 E HN 0.068 8.321 8.360 -0.179 0.000 0.466 30 K N 0.128 120.484 120.400 -0.074 0.000 2.062 30 K HA -0.165 nan 4.320 nan 0.000 0.205 30 K C 2.328 178.904 176.600 -0.040 0.000 1.051 30 K CA 1.996 58.257 56.287 -0.043 0.000 0.941 30 K CB -0.488 31.988 32.500 -0.040 0.000 0.719 30 K HN -0.278 7.920 8.250 -0.086 0.000 0.440 31 I N 0.336 120.867 120.570 -0.064 0.000 2.163 31 I HA -0.550 nan 4.170 nan 0.000 0.243 31 I C 1.788 177.899 176.117 -0.010 0.000 1.085 31 I CA 4.378 65.649 61.300 -0.049 0.000 1.347 31 I CB 0.003 37.962 38.000 -0.068 0.000 1.044 31 I HN -0.051 8.105 8.210 -0.089 0.000 0.408 32 I N -0.948 119.610 120.570 -0.020 0.000 2.127 32 I HA -0.688 nan 4.170 nan 0.000 0.241 32 I C 1.697 177.878 176.117 0.107 0.000 1.075 32 I CA 4.596 65.933 61.300 0.060 0.000 1.334 32 I CB -0.277 37.730 38.000 0.012 0.000 1.040 32 I HN 0.052 8.211 8.210 -0.085 0.000 0.405 33 E N -0.589 119.654 120.200 0.072 0.000 2.085 33 E HA -0.483 nan 4.350 nan 0.000 0.194 33 E C 2.059 178.752 176.600 0.156 0.000 0.994 33 E CA 3.467 59.934 56.400 0.112 0.000 0.801 33 E CB -0.148 29.582 29.700 0.050 0.000 0.743 33 E HN -0.238 8.135 8.360 0.022 0.000 0.453 34 E N -3.041 117.196 120.200 0.062 0.000 2.051 34 E HA -0.264 nan 4.350 nan 0.000 0.192 34 E C 2.181 178.749 176.600 -0.053 0.000 0.991 34 E CA 2.038 58.437 56.400 -0.001 0.000 0.799 34 E CB -0.063 29.623 29.700 -0.024 0.000 0.748 34 E HN -0.469 7.913 8.360 0.037 0.000 0.449 35 N N -4.409 114.296 118.700 0.008 0.000 2.280 35 N HA 0.017 nan 4.740 nan 0.000 0.192 35 N C -0.569 175.002 175.510 0.101 0.000 1.109 35 N CA 0.081 53.128 53.050 -0.005 0.000 0.855 35 N CB 1.434 39.923 38.487 0.004 0.000 0.974 35 N HN -0.410 7.996 8.380 0.044 0.000 0.482 36 H N -3.973 115.115 119.070 0.031 0.000 2.592 36 H HA -0.320 nan 4.556 nan 0.000 0.323 36 H C -0.878 174.488 175.328 0.063 0.000 1.117 36 H CA 0.207 56.281 56.048 0.043 0.000 1.120 36 H CB -2.072 27.706 29.762 0.026 0.000 1.561 36 H HN -0.189 8.232 8.280 0.317 0.049 0.409 37 T N 0.638 115.316 114.554 0.208 0.000 2.817 37 T HA 0.140 nan 4.350 nan 0.000 0.293 37 T C -0.456 174.362 174.700 0.197 0.000 0.964 37 T CA -0.185 62.035 62.100 0.200 0.000 1.085 37 T CB 0.510 69.549 68.868 0.284 0.000 0.921 37 T HN -0.546 7.823 8.240 0.214 0.000 0.502 38 K N 4.342 124.781 120.400 0.066 0.000 2.123 38 K HA 0.544 nan 4.320 nan 0.000 0.259 38 K C 0.416 176.857 176.600 -0.265 0.000 0.960 38 K CA -4.035 52.233 56.287 -0.032 0.000 0.872 38 K CB -1.008 31.458 32.500 -0.057 0.000 1.079 38 K HN -0.189 8.085 8.250 0.041 0.000 0.440 39 P HA -0.245 nan 4.420 nan 0.000 0.216 39 P C 1.055 178.029 177.300 -0.544 0.000 1.150 39 P CA 2.617 65.042 63.100 -1.126 0.000 0.843 39 P CB 0.002 30.976 31.700 -1.211 0.000 0.787 40 E N -2.992 117.026 120.200 -0.303 0.000 2.418 40 E HA -0.182 nan 4.350 nan 0.000 0.197 40 E C 0.732 177.253 176.600 -0.131 0.000 1.026 40 E CA 2.014 58.306 56.400 -0.179 0.000 0.862 40 E CB -1.380 28.247 29.700 -0.121 0.000 0.799 40 E HN 0.484 8.664 8.360 -0.272 0.018 0.518 41 D N -0.638 119.686 120.400 -0.127 0.000 2.349 41 D HA 0.102 nan 4.640 nan 0.000 0.215 41 D C -1.230 175.043 176.300 -0.046 0.000 1.016 41 D CA 0.835 54.797 54.000 -0.063 0.000 0.870 41 D CB 0.963 41.744 40.800 -0.031 0.000 0.917 41 D HN -0.391 7.708 8.370 -0.173 0.167 0.524 42 V N 0.940 120.805 119.914 -0.083 0.000 2.385 42 V HA 0.032 nan 4.120 nan 0.000 0.269 42 V C 0.928 177.012 176.094 -0.017 0.000 1.043 42 V CA 0.620 62.906 62.300 -0.024 0.000 0.906 42 V CB 0.101 31.901 31.823 -0.038 0.000 0.995 42 V HN -0.595 7.423 8.190 -0.156 0.079 0.467 43 V N 8.532 128.452 119.914 0.011 0.000 2.261 43 V HA -0.196 nan 4.120 nan 0.000 0.246 43 V C -0.110 175.996 176.094 0.020 0.000 1.047 43 V CA 2.707 65.013 62.300 0.010 0.000 1.015 43 V CB 0.306 32.139 31.823 0.017 0.000 0.642 43 V HN 0.824 9.029 8.190 0.024 0.000 0.446 44 Q N -8.147 111.677 119.800 0.041 0.000 2.829 44 Q HA 0.339 nan 4.340 nan 0.000 0.296 44 Q C -2.519 173.523 176.000 0.071 0.000 0.893 44 Q CA -0.739 55.094 55.803 0.050 0.000 0.772 44 Q CB 3.116 31.874 28.738 0.033 0.000 1.489 44 Q HN -0.805 7.495 8.270 0.050 0.000 0.420 45 M N -0.738 118.903 119.600 0.068 0.000 2.501 45 M HA 0.779 nan 4.480 nan 0.000 0.293 45 M C -2.174 174.150 176.300 0.040 0.000 1.192 45 M CA -0.599 54.742 55.300 0.067 0.000 0.886 45 M CB 4.778 37.432 32.600 0.089 0.000 1.710 45 M HN 0.214 8.539 8.290 0.057 0.000 0.457 46 L N 0.900 122.142 121.223 0.032 0.000 2.408 46 L HA 0.797 nan 4.340 nan 0.000 0.268 46 L C -1.972 174.909 176.870 0.019 0.000 0.986 46 L CA -0.795 54.059 54.840 0.022 0.000 0.820 46 L CB 3.490 45.561 42.059 0.021 0.000 1.303 46 L HN 0.461 8.711 8.230 0.033 0.000 0.411 47 L N 2.306 123.541 121.223 0.021 0.000 2.372 47 L HA 0.593 nan 4.340 nan 0.000 0.274 47 L C -1.453 175.434 176.870 0.028 0.000 0.988 47 L CA -0.594 54.257 54.840 0.019 0.000 0.833 47 L CB 1.676 43.748 42.059 0.022 0.000 1.236 47 L HN 0.391 8.635 8.230 0.023 0.000 0.410 48 S N 3.144 118.855 115.700 0.019 0.000 2.687 48 S HA 0.843 nan 4.470 nan 0.000 0.283 48 S C -1.289 173.319 174.600 0.013 0.000 1.170 48 S CA -1.772 56.441 58.200 0.022 0.000 1.008 48 S CB 1.877 65.088 63.200 0.018 0.000 1.026 48 S HN 0.702 9.018 8.310 0.010 0.000 0.541 49 A N -0.897 121.926 122.820 0.005 0.000 2.486 49 A HA 0.697 nan 4.320 nan 0.000 0.300 49 A C -1.241 176.324 177.584 -0.032 0.000 1.048 49 A CA -1.020 51.005 52.037 -0.021 0.000 0.696 49 A CB 3.172 22.148 19.000 -0.040 0.000 1.278 49 A HN -0.123 8.034 8.150 0.012 0.000 0.405 50 T N -0.798 113.733 114.554 -0.038 0.000 2.855 50 T HA 0.095 nan 4.350 nan 0.000 0.314 50 T C -0.951 173.709 174.700 -0.067 0.000 1.077 50 T CA -1.313 60.766 62.100 -0.036 0.000 1.095 50 T CB -1.256 67.596 68.868 -0.028 0.000 0.987 50 T HN 0.056 8.276 8.240 -0.034 0.000 0.546 51 P HA -0.131 nan 4.420 nan 0.000 0.234 51 P C -0.998 176.251 177.300 -0.085 0.000 1.162 51 P CA 1.756 64.835 63.100 -0.035 0.000 0.759 51 P CB -0.447 31.269 31.700 0.027 0.000 0.813 52 D N -4.690 115.626 120.400 -0.139 0.000 2.369 52 D HA -0.068 nan 4.640 nan 0.000 0.211 52 D C -0.484 175.638 176.300 -0.297 0.000 1.077 52 D CA -0.532 53.399 54.000 -0.114 0.000 0.842 52 D CB 0.045 40.822 40.800 -0.038 0.000 0.947 52 D HN -0.354 7.828 8.370 -0.121 0.116 0.509 53 L N -0.195 120.744 121.223 -0.474 0.000 2.322 53 L HA 0.184 nan 4.340 nan 0.000 0.281 53 L C -0.492 175.955 176.870 -0.705 0.000 1.014 53 L CA -0.604 53.994 54.840 -0.403 0.000 0.815 53 L CB 1.714 43.647 42.059 -0.210 0.000 1.247 53 L HN -0.593 7.322 8.230 -0.444 0.048 0.421 54 H N 4.039 123.060 119.070 -0.081 0.000 3.838 54 H HA 0.109 nan 4.556 nan 0.000 0.255 54 H C 0.671 175.915 175.328 -0.139 0.000 1.074 54 H CA 0.522 56.499 56.048 -0.119 0.000 1.143 54 H CB 1.644 31.353 29.762 -0.089 0.000 1.479 54 H HN 0.318 9.002 8.280 -0.163 -0.503 0.644 55 A N 0.858 123.667 122.820 -0.020 0.000 2.076 55 A HA -0.187 nan 4.320 nan 0.000 0.220 55 A C -0.884 176.653 177.584 -0.079 0.000 1.160 55 A CA 1.921 53.935 52.037 -0.039 0.000 0.653 55 A CB 0.674 19.659 19.000 -0.025 0.000 0.801 55 A HN -0.389 8.185 8.150 -0.011 -0.431 0.455 56 V N -4.857 114.982 119.914 -0.124 0.000 3.108 56 V HA 0.148 nan 4.120 nan 0.000 0.287 56 V C -2.006 174.008 176.094 -0.133 0.000 1.436 56 V CA -1.527 60.708 62.300 -0.108 0.000 1.001 56 V CB 2.461 34.271 31.823 -0.021 0.000 1.141 56 V HN -0.562 7.505 8.190 -0.144 0.037 0.443 57 F N 5.385 125.335 119.950 0.001 0.000 2.495 57 F HA 0.345 nan 4.527 nan 0.000 0.365 57 F C -0.721 175.072 175.800 -0.012 0.000 1.090 57 F CA -1.524 56.474 58.000 -0.004 0.000 1.235 57 F CB 0.190 39.191 39.000 0.001 0.000 1.119 57 F HN 0.149 8.521 8.300 0.122 0.000 0.562 58 P HA -0.309 nan 4.420 nan 0.000 0.217 58 P C 0.080 177.423 177.300 0.072 0.000 1.148 58 P CA 2.236 65.383 63.100 0.078 0.000 0.828 58 P CB -0.051 31.678 31.700 0.047 0.000 0.783 59 A N -3.524 119.352 122.820 0.094 0.000 2.084 59 A HA -0.287 nan 4.320 nan 0.000 0.221 59 A C 1.955 179.560 177.584 0.035 0.000 1.161 59 A CA 2.675 54.736 52.037 0.042 0.000 0.653 59 A CB -0.872 18.128 19.000 0.000 0.000 0.802 59 A HN -0.329 7.888 8.150 0.147 0.021 0.457 60 K N -1.068 119.370 120.400 0.064 0.000 2.211 60 K HA -0.256 nan 4.320 nan 0.000 0.203 60 K C 2.002 178.613 176.600 0.017 0.000 1.050 60 K CA 2.455 58.770 56.287 0.047 0.000 0.945 60 K CB -0.089 32.456 32.500 0.075 0.000 0.732 60 K HN -0.552 7.700 8.250 0.106 0.061 0.451 61 A N -1.158 121.665 122.820 0.005 0.000 2.015 61 A HA -0.107 nan 4.320 nan 0.000 0.219 61 A C 2.349 179.906 177.584 -0.045 0.000 1.163 61 A CA 2.709 54.731 52.037 -0.024 0.000 0.646 61 A CB -0.608 18.368 19.000 -0.039 0.000 0.806 61 A HN -0.020 8.013 8.150 0.015 0.126 0.448 62 V N -0.960 118.935 119.914 -0.031 0.000 2.490 62 V HA -0.369 nan 4.120 nan 0.000 0.250 62 V C 2.379 178.486 176.094 0.022 0.000 1.061 62 V CA 3.636 65.921 62.300 -0.025 0.000 1.064 62 V CB -0.782 31.065 31.823 0.040 0.000 0.670 62 V HN -0.293 7.740 8.190 -0.011 0.150 0.461 63 R N -2.973 117.536 120.500 0.015 0.000 2.313 63 R HA -0.051 nan 4.340 nan 0.000 0.199 63 R C 1.144 177.446 176.300 0.002 0.000 0.958 63 R CA 0.491 56.599 56.100 0.013 0.000 1.047 63 R CB -0.537 29.760 30.300 -0.005 0.000 0.955 63 R HN -0.583 7.663 8.270 0.006 0.027 0.481 64 E N -1.846 118.347 120.200 -0.012 0.000 2.465 64 E HA -0.035 nan 4.350 nan 0.000 0.191 64 E C -0.355 176.232 176.600 -0.021 0.000 1.053 64 E CA 0.066 56.455 56.400 -0.018 0.000 0.869 64 E CB 0.055 29.739 29.700 -0.028 0.000 0.977 64 E HN -0.315 7.838 8.360 -0.023 0.193 0.483 65 L N 0.539 121.755 121.223 -0.011 0.000 2.307 65 L HA 0.216 nan 4.340 nan 0.000 0.284 65 L C -0.272 176.693 176.870 0.158 0.000 1.023 65 L CA -1.094 53.743 54.840 -0.006 0.000 0.810 65 L CB 1.530 43.447 42.059 -0.236 0.000 1.231 65 L HN -0.706 7.458 8.230 0.012 0.072 0.423 66 S N 4.523 120.315 115.700 0.152 0.000 2.515 66 S HA -0.155 nan 4.470 nan 0.000 0.285 66 S C 0.753 175.497 174.600 0.240 0.000 1.265 66 S CA 2.185 60.476 58.200 0.151 0.000 1.079 66 S CB 0.070 63.329 63.200 0.098 0.000 0.877 66 S HN 0.756 9.125 8.310 0.098 0.000 0.493 67 G N 2.444 111.316 108.800 0.120 0.000 2.199 67 G HA2 -0.282 nan 3.960 nan 0.000 0.254 67 G HA3 -0.282 nan 3.960 nan 0.000 0.254 67 G C 0.690 175.538 174.900 -0.087 0.000 0.982 67 G CA 0.342 45.456 45.100 0.023 0.000 0.632 67 G HN 0.436 8.767 8.290 0.068 0.000 0.529 68 W N 1.198 122.469 121.300 -0.048 0.000 3.345 68 W HA 0.026 nan 4.660 nan 0.000 0.282 68 W C 0.616 177.070 176.519 -0.110 0.000 1.302 68 W CA 0.411 57.730 57.345 -0.043 0.000 1.724 68 W CB -0.374 29.067 29.460 -0.032 0.000 1.104 68 W HN -0.449 7.907 8.180 0.432 0.083 0.694 69 Q N -0.441 119.287 119.800 -0.119 0.000 2.439 69 Q HA -0.353 nan 4.340 nan 0.000 0.211 69 Q C 0.079 175.825 176.000 -0.425 0.000 0.978 69 Q CA 2.517 58.138 55.803 -0.304 0.000 0.897 69 Q CB -1.051 27.410 28.738 -0.462 0.000 0.956 69 Q HN 0.217 8.345 8.270 -0.114 0.073 0.483 70 Y N -5.112 115.185 120.300 -0.005 0.000 2.531 70 Y HA 0.107 nan 4.550 nan 0.000 0.249 70 Y C -0.427 175.458 175.900 -0.027 0.000 1.168 70 Y CA -0.979 57.108 58.100 -0.022 0.000 1.226 70 Y CB 0.581 39.013 38.460 -0.047 0.000 1.177 70 Y HN -0.662 7.461 8.280 -0.170 0.055 0.527 71 V N 4.090 124.050 119.914 0.078 0.000 2.427 71 V HA 0.233 nan 4.120 nan 0.000 0.268 71 V C -1.510 174.633 176.094 0.083 0.000 1.046 71 V CA -2.328 60.015 62.300 0.070 0.000 0.970 71 V CB -0.262 31.641 31.823 0.134 0.000 1.001 71 V HN -0.201 7.955 8.190 0.053 0.065 0.476 72 P HA 0.137 nan 4.420 nan 0.000 0.276 72 P C -1.813 175.514 177.300 0.045 0.000 1.253 72 P CA 0.239 63.365 63.100 0.043 0.000 0.766 72 P CB -0.231 31.488 31.700 0.030 0.000 0.845 73 V N -3.729 116.201 119.914 0.028 0.000 2.735 73 V HA 0.745 nan 4.120 nan 0.000 0.310 73 V C -1.222 174.860 176.094 -0.020 0.000 1.061 73 V CA -2.889 59.424 62.300 0.020 0.000 0.913 73 V CB 2.837 34.676 31.823 0.028 0.000 1.005 73 V HN -0.095 8.102 8.190 0.013 0.000 0.428 74 T N 4.578 119.119 114.554 -0.022 0.000 2.864 74 T HA 0.443 nan 4.350 nan 0.000 0.299 74 T C -2.070 172.614 174.700 -0.027 0.000 1.166 74 T CA -0.902 61.164 62.100 -0.056 0.000 1.007 74 T CB 3.444 72.285 68.868 -0.046 0.000 1.219 74 T HN 0.056 8.295 8.240 -0.002 0.000 0.506 75 C N 2.969 122.251 119.300 -0.029 0.000 2.595 75 C HA 0.833 nan 4.460 nan 0.000 0.338 75 C C -1.316 173.712 174.990 0.063 0.000 1.219 75 C CA -1.657 57.390 59.018 0.049 0.000 1.811 75 C CB 2.755 30.593 27.740 0.162 0.000 2.313 75 C HN 0.216 8.395 8.230 -0.084 0.000 0.499 76 M N -0.733 118.910 119.600 0.071 0.000 2.813 76 M HA 0.450 nan 4.480 nan 0.000 0.270 76 M C -2.880 173.455 176.300 0.059 0.000 1.267 76 M CA -1.152 54.187 55.300 0.065 0.000 0.822 76 M CB 2.583 35.208 32.600 0.041 0.000 1.671 76 M HN 0.685 9.015 8.290 0.067 0.000 0.468 77 Q N -0.795 119.035 119.800 0.050 0.000 2.256 77 Q HA 0.088 nan 4.340 nan 0.000 0.254 77 Q C -0.793 175.221 176.000 0.025 0.000 0.916 77 Q CA -0.374 55.450 55.803 0.035 0.000 0.932 77 Q CB 1.374 30.135 28.738 0.039 0.000 1.207 77 Q HN 0.022 8.322 8.270 0.050 0.000 0.426 78 E N 6.741 126.950 120.200 0.015 0.000 2.373 78 E HA -0.062 nan 4.350 nan 0.000 0.267 78 E C -0.726 175.881 176.600 0.013 0.000 1.032 78 E CA -0.449 55.958 56.400 0.013 0.000 0.889 78 E CB 1.282 30.986 29.700 0.007 0.000 0.984 78 E HN 0.206 8.571 8.360 0.009 0.000 0.425 79 M N 1.747 121.355 119.600 0.013 0.000 2.240 79 M HA 0.007 nan 4.480 nan 0.000 0.333 79 M C -0.777 175.530 176.300 0.011 0.000 1.110 79 M CA -0.239 55.069 55.300 0.013 0.000 1.173 79 M CB 1.102 33.709 32.600 0.013 0.000 1.458 79 M HN -0.254 8.044 8.290 0.014 0.000 0.458 80 D N 1.426 121.832 120.400 0.011 0.000 2.428 80 D HA 0.116 nan 4.640 nan 0.000 0.221 80 D C -0.947 175.358 176.300 0.009 0.000 1.123 80 D CA -0.325 53.681 54.000 0.010 0.000 0.869 80 D CB 0.055 40.863 40.800 0.013 0.000 1.032 80 D HN 0.031 8.409 8.370 0.013 0.000 0.506 81 V N 5.822 125.740 119.914 0.007 0.000 2.417 81 V HA 0.214 nan 4.120 nan 0.000 0.291 81 V C -0.137 175.959 176.094 0.004 0.000 1.024 81 V CA -0.807 61.496 62.300 0.006 0.000 0.861 81 V CB 3.305 35.131 31.823 0.005 0.000 0.985 81 V HN 0.083 8.277 8.190 0.007 0.000 0.436 82 T N 6.161 120.717 114.554 0.004 0.000 2.867 82 T HA -0.032 nan 4.350 nan 0.000 0.297 82 T C 0.943 175.643 174.700 0.001 0.000 0.989 82 T CA 1.371 63.473 62.100 0.003 0.000 1.159 82 T CB -0.142 68.727 68.868 0.002 0.000 0.928 82 T HN 0.517 8.760 8.240 0.004 0.000 0.538 83 G N 5.055 113.856 108.800 0.001 0.000 2.159 83 G HA2 -0.285 nan 3.960 nan 0.000 0.256 83 G HA3 -0.285 nan 3.960 nan 0.000 0.256 83 G C -0.127 174.773 174.900 -0.000 0.000 0.977 83 G CA -0.319 44.780 45.100 -0.000 0.000 0.652 83 G HN 0.449 8.740 8.290 0.002 0.000 0.531 84 G N -0.223 108.578 108.800 0.002 0.000 2.467 84 G HA2 -0.007 nan 3.960 nan 0.000 0.257 84 G HA3 -0.007 nan 3.960 nan 0.000 0.257 84 G C -0.520 174.382 174.900 0.004 0.000 1.227 84 G CA -0.740 44.362 45.100 0.003 0.000 0.835 84 G HN -0.405 7.833 8.290 0.002 0.054 0.556 85 L N 0.845 122.072 121.223 0.007 0.000 2.499 85 L HA -0.133 nan 4.340 nan 0.000 0.273 85 L C -0.403 176.470 176.870 0.005 0.000 1.195 85 L CA -0.387 54.457 54.840 0.008 0.000 0.882 85 L CB 0.979 43.047 42.059 0.015 0.000 1.133 85 L HN -0.001 8.234 8.230 0.009 0.000 0.483 86 K N 4.143 124.544 120.400 0.001 0.000 2.154 86 K HA 0.021 nan 4.320 nan 0.000 0.264 86 K C -0.002 176.593 176.600 -0.008 0.000 1.008 86 K CA -1.269 55.016 56.287 -0.004 0.000 0.937 86 K CB 0.289 32.787 32.500 -0.003 0.000 1.002 86 K HN -0.009 8.243 8.250 0.002 0.000 0.469 87 K N -3.812 116.577 120.400 -0.019 0.000 3.156 87 K HA -0.484 nan 4.320 nan 0.000 0.266 87 K C -1.078 175.510 176.600 -0.020 0.000 0.966 87 K CA 0.746 57.016 56.287 -0.027 0.000 0.719 87 K CB -2.315 30.171 32.500 -0.022 0.000 1.333 87 K HN 0.174 8.745 8.250 -0.022 -0.334 0.468 88 C N -2.654 116.637 119.300 -0.016 0.000 2.351 88 C HA 0.713 nan 4.460 nan 0.000 0.326 88 C C -1.226 173.758 174.990 -0.010 0.000 1.272 88 C CA -2.161 56.855 59.018 -0.004 0.000 1.650 88 C CB 1.430 29.177 27.740 0.011 0.000 2.257 88 C HN -0.459 7.759 8.230 -0.019 0.000 0.505 89 I N 8.335 128.898 120.570 -0.011 0.000 2.336 89 I HA 0.481 nan 4.170 nan 0.000 0.292 89 I C -1.748 174.359 176.117 -0.017 0.000 0.991 89 I CA -0.505 60.786 61.300 -0.016 0.000 1.227 89 I CB 1.835 39.822 38.000 -0.021 0.000 1.366 89 I HN 0.595 8.800 8.210 -0.009 0.000 0.466 90 R N 5.766 126.258 120.500 -0.014 0.000 2.670 90 R HA 0.710 nan 4.340 nan 0.000 0.289 90 R C -2.211 174.072 176.300 -0.029 0.000 0.965 90 R CA -1.590 54.495 56.100 -0.025 0.000 0.899 90 R CB 3.319 33.617 30.300 -0.003 0.000 1.173 90 R HN 0.420 8.576 8.270 -0.007 0.109 0.456 91 V N 3.093 122.976 119.914 -0.051 0.000 2.628 91 V HA 0.777 nan 4.120 nan 0.000 0.306 91 V C -2.330 173.751 176.094 -0.022 0.000 1.045 91 V CA -2.830 59.450 62.300 -0.033 0.000 0.905 91 V CB 3.396 35.191 31.823 -0.046 0.000 0.997 91 V HN 0.322 8.347 8.190 -0.084 0.115 0.436 92 M N 9.193 128.795 119.600 0.004 0.000 2.078 92 M HA 0.644 nan 4.480 nan 0.000 0.320 92 M C -2.435 173.887 176.300 0.037 0.000 0.969 92 M CA -1.128 54.184 55.300 0.021 0.000 0.929 92 M CB 2.775 35.389 32.600 0.022 0.000 1.504 92 M HN 0.495 8.790 8.290 0.008 0.000 0.419 93 M N 7.988 127.619 119.600 0.052 0.000 2.125 93 M HA 0.570 nan 4.480 nan 0.000 0.321 93 M C -1.990 174.356 176.300 0.076 0.000 0.983 93 M CA -1.288 54.056 55.300 0.074 0.000 0.934 93 M CB 3.521 36.170 32.600 0.082 0.000 1.542 93 M HN 0.841 9.165 8.290 0.056 0.000 0.424 94 T N 8.745 123.340 114.554 0.070 0.000 2.771 94 T HA 0.602 nan 4.350 nan 0.000 0.291 94 T C -1.255 173.479 174.700 0.056 0.000 0.954 94 T CA -0.209 61.925 62.100 0.056 0.000 1.045 94 T CB -0.200 68.694 68.868 0.043 0.000 0.917 94 T HN 0.194 8.478 8.240 0.073 0.000 0.484 95 V N 0.240 120.185 119.914 0.050 0.000 3.102 95 V HA 0.871 nan 4.120 nan 0.000 0.312 95 V C -2.245 173.866 176.094 0.028 0.000 1.135 95 V CA -3.040 59.286 62.300 0.043 0.000 1.022 95 V CB 3.593 35.450 31.823 0.057 0.000 1.056 95 V HN 1.105 9.324 8.190 0.049 0.000 0.436 96 Q N 1.794 121.605 119.800 0.017 0.000 2.296 96 Q HA 0.539 nan 4.340 nan 0.000 0.257 96 Q C -1.151 174.857 176.000 0.014 0.000 0.942 96 Q CA -0.299 55.511 55.803 0.011 0.000 0.939 96 Q CB 1.543 30.282 28.738 0.001 0.000 1.198 96 Q HN 0.288 8.566 8.270 0.013 0.000 0.429 97 T N 6.922 121.485 114.554 0.014 0.000 2.840 97 T HA 0.318 nan 4.350 nan 0.000 0.317 97 T C -2.064 172.643 174.700 0.010 0.000 1.401 97 T CA -0.930 61.178 62.100 0.014 0.000 1.028 97 T CB 2.041 70.918 68.868 0.015 0.000 1.317 97 T HN 0.703 8.951 8.240 0.014 0.000 0.495 98 D N 1.057 121.462 120.400 0.009 0.000 2.392 98 D HA 0.076 nan 4.640 nan 0.000 0.206 98 D C 0.906 177.208 176.300 0.003 0.000 1.046 98 D CA 0.531 54.535 54.000 0.006 0.000 0.865 98 D CB 0.560 41.364 40.800 0.006 0.000 0.969 98 D HN 0.085 8.461 8.370 0.010 0.000 0.509 99 V N 3.904 123.817 119.914 -0.000 0.000 2.540 99 V HA 0.001 nan 4.120 nan 0.000 0.297 99 V C -1.786 174.305 176.094 -0.004 0.000 1.024 99 V CA -1.395 60.900 62.300 -0.008 0.000 1.105 99 V CB -0.804 31.007 31.823 -0.021 0.000 0.938 99 V HN -0.542 7.598 8.190 0.001 0.050 0.482 100 P HA -0.038 nan 4.420 nan 0.000 0.269 100 P C 0.380 177.686 177.300 0.011 0.000 1.217 100 P CA -0.040 63.064 63.100 0.006 0.000 0.783 100 P CB 0.843 32.547 31.700 0.005 0.000 0.898 101 Q N 1.829 121.643 119.800 0.023 0.000 2.112 101 Q HA -0.369 nan 4.340 nan 0.000 0.206 101 Q C 1.700 177.731 176.000 0.053 0.000 0.987 101 Q CA 3.947 59.775 55.803 0.042 0.000 0.858 101 Q CB -0.217 28.548 28.738 0.045 0.000 0.905 101 Q HN 0.552 8.835 8.270 0.021 0.000 0.420 102 D N -4.370 116.053 120.400 0.038 0.000 2.363 102 D HA -0.118 nan 4.640 nan 0.000 0.226 102 D C 0.636 176.951 176.300 0.024 0.000 1.020 102 D CA 1.555 55.580 54.000 0.041 0.000 0.892 102 D CB -0.944 39.874 40.800 0.029 0.000 0.900 102 D HN 0.276 8.646 8.370 0.028 0.017 0.531 103 Q N -2.648 117.153 119.800 0.002 0.000 2.217 103 Q HA 0.039 nan 4.340 nan 0.000 0.217 103 Q C -0.297 175.663 176.000 -0.066 0.000 0.844 103 Q CA -0.407 55.382 55.803 -0.024 0.000 0.957 103 Q CB 1.709 30.433 28.738 -0.023 0.000 1.127 103 Q HN -0.324 7.758 8.270 0.004 0.190 0.503 104 I N 0.232 120.744 120.570 -0.097 0.000 2.648 104 I HA -0.187 nan 4.170 nan 0.000 0.284 104 I C -0.098 175.807 176.117 -0.353 0.000 1.153 104 I CA -0.062 61.101 61.300 -0.229 0.000 1.426 104 I CB -0.077 37.759 38.000 -0.272 0.000 1.381 104 I HN -0.909 7.272 8.210 -0.047 0.000 0.571 105 R N 8.172 128.492 120.500 -0.300 0.000 2.369 105 R HA 0.085 nan 4.340 nan 0.000 0.310 105 R C -1.256 174.908 176.300 -0.227 0.000 1.141 105 R CA -1.401 54.574 56.100 -0.209 0.000 1.116 105 R CB -0.605 29.632 30.300 -0.104 0.000 1.135 105 R HN 0.050 8.519 8.270 -0.239 -0.342 0.529 106 H N 1.310 120.404 119.070 0.040 0.000 2.707 106 H HA -0.038 nan 4.556 nan 0.000 0.359 106 H C -0.210 175.109 175.328 -0.016 0.000 1.113 106 H CA 0.965 57.019 56.048 0.010 0.000 1.422 106 H CB 0.732 30.559 29.762 0.109 0.000 1.443 106 H HN -0.168 8.024 8.280 -0.146 0.000 0.591 107 V N 3.729 123.588 119.914 -0.091 0.000 2.487 107 V HA 0.283 nan 4.120 nan 0.000 0.298 107 V C -1.796 174.108 176.094 -0.316 0.000 1.028 107 V CA -0.438 61.804 62.300 -0.096 0.000 0.860 107 V CB 2.246 34.019 31.823 -0.082 0.000 0.991 107 V HN 0.417 8.488 8.190 -0.199 0.000 0.427 108 Y N 4.850 125.165 120.300 0.026 0.000 2.338 108 Y HA 0.598 nan 4.550 nan 0.000 0.333 108 Y C -1.064 174.840 175.900 0.006 0.000 0.968 108 Y CA -0.893 57.215 58.100 0.014 0.000 1.123 108 Y CB 1.971 40.439 38.460 0.014 0.000 1.165 108 Y HN 0.061 8.463 8.280 0.203 0.000 0.452 109 L N 2.100 123.378 121.223 0.091 0.000 2.257 109 L HA 0.486 nan 4.340 nan 0.000 0.257 109 L C -0.066 176.834 176.870 0.049 0.000 1.033 109 L CA -1.024 53.848 54.840 0.053 0.000 0.835 109 L CB 3.887 45.953 42.059 0.011 0.000 1.398 109 L HN 0.578 8.846 8.230 0.063 0.000 0.429 110 E N -1.883 118.336 120.200 0.031 0.000 3.259 110 E HA -0.396 nan 4.350 nan 0.000 0.332 110 E C 1.339 177.957 176.600 0.030 0.000 1.477 110 E CA 2.288 58.702 56.400 0.023 0.000 1.742 110 E CB -1.075 28.633 29.700 0.013 0.000 1.842 110 E HN 0.356 8.732 8.360 0.027 0.000 0.499 111 K N -0.638 119.778 120.400 0.026 0.000 2.444 111 K HA 0.056 nan 4.320 nan 0.000 0.193 111 K C 1.488 178.110 176.600 0.037 0.000 1.024 111 K CA -0.499 55.803 56.287 0.024 0.000 1.077 111 K CB -0.472 32.036 32.500 0.014 0.000 0.833 111 K HN 0.116 8.379 8.250 0.021 0.000 0.517 112 A N -0.257 122.601 122.820 0.063 0.000 2.208 112 A HA 0.094 nan 4.320 nan 0.000 0.209 112 A C 1.560 179.217 177.584 0.121 0.000 1.161 112 A CA 1.755 53.856 52.037 0.107 0.000 0.782 112 A CB -0.647 18.442 19.000 0.148 0.000 0.816 112 A HN -0.436 7.668 8.150 0.060 0.082 0.477 113 V N -5.027 114.938 119.914 0.084 0.000 2.568 113 V HA -0.333 nan 4.120 nan 0.000 0.253 113 V C 1.421 177.487 176.094 -0.047 0.000 1.072 113 V CA 2.801 65.127 62.300 0.043 0.000 1.084 113 V CB -1.229 30.615 31.823 0.036 0.000 0.676 113 V HN -0.582 7.598 8.190 0.072 0.053 0.469 114 V N -0.373 119.520 119.914 -0.035 0.000 2.759 114 V HA -0.283 nan 4.120 nan 0.000 0.256 114 V C 1.274 177.304 176.094 -0.107 0.000 1.080 114 V CA 2.278 64.543 62.300 -0.058 0.000 1.101 114 V CB -0.566 31.241 31.823 -0.027 0.000 0.698 114 V HN -0.503 7.640 8.190 -0.004 0.044 0.477 115 L N -0.517 120.619 121.223 -0.145 0.000 2.046 115 L HA -0.246 nan 4.340 nan 0.000 0.208 115 L C 0.492 177.182 176.870 -0.300 0.000 1.077 115 L CA 2.001 56.731 54.840 -0.184 0.000 0.747 115 L CB 0.496 42.492 42.059 -0.105 0.000 0.896 115 L HN -0.284 7.721 8.230 -0.109 0.160 0.432 116 R N -3.651 116.540 120.500 -0.516 0.000 2.855 116 R HA 0.324 nan 4.340 nan 0.000 0.261 116 R C -1.996 174.106 176.300 -0.330 0.000 1.826 116 R CA -2.433 53.408 56.100 -0.432 0.000 1.435 116 R CB 0.843 30.807 30.300 -0.561 0.000 1.383 116 R HN -0.325 7.566 8.270 -0.632 0.000 0.583 117 P HA 0.205 nan 4.420 nan 0.000 0.212 117 P C -1.791 175.465 177.300 -0.074 0.000 1.816 117 P CA -0.256 62.774 63.100 -0.116 0.000 0.944 117 P CB -0.897 30.751 31.700 -0.088 0.000 1.896 118 D N 0.000 120.359 120.400 -0.069 0.000 6.856 118 D HA 0.000 nan 4.640 nan 0.000 0.175 118 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 118 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 118 D HN 0.000 8.271 8.370 -0.089 0.046 0.683