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 2cht_1_J 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 0.000 176.310 176.300 0.016 0.000 1.140 2 M CA 0.000 55.308 55.300 0.014 0.000 0.988 2 M CB 0.000 32.610 32.600 0.016 0.000 1.302 3 I N -0.432 120.150 120.570 0.018 0.000 2.474 3 I HA 0.528 nan 4.170 nan 0.000 0.294 3 I C -1.291 174.844 176.117 0.030 0.000 1.005 3 I CA -0.695 60.618 61.300 0.022 0.000 1.113 3 I CB 1.768 39.778 38.000 0.016 0.000 1.289 3 I HN -0.081 8.140 8.210 0.018 0.000 0.436 4 R N 4.973 125.497 120.500 0.040 0.000 2.837 4 R HA 0.437 nan 4.340 nan 0.000 0.271 4 R C -1.226 175.112 176.300 0.064 0.000 0.993 4 R CA -2.661 53.471 56.100 0.054 0.000 0.931 4 R CB 4.031 34.367 30.300 0.061 0.000 1.206 4 R HN 0.904 9.094 8.270 0.040 0.104 0.474 5 G N -0.285 108.561 108.800 0.076 0.000 2.371 5 G HA2 0.739 nan 3.960 nan 0.000 0.326 5 G HA3 0.739 nan 3.960 nan 0.000 0.326 5 G C -1.778 173.209 174.900 0.145 0.000 1.127 5 G CA -1.312 43.836 45.100 0.080 0.000 0.885 5 G HN 0.233 8.570 8.290 0.078 0.000 0.477 6 I N 2.169 122.822 120.570 0.139 0.000 2.390 6 I HA 0.258 nan 4.170 nan 0.000 0.283 6 I C -0.887 175.315 176.117 0.142 0.000 1.016 6 I CA -0.981 60.459 61.300 0.233 0.000 1.151 6 I CB 1.255 39.343 38.000 0.146 0.000 1.293 6 I HN 0.796 8.958 8.210 0.095 0.105 0.458 7 R N 7.001 127.548 120.500 0.079 0.000 2.679 7 R HA 0.422 nan 4.340 nan 0.000 0.269 7 R C -0.667 175.550 176.300 -0.139 0.000 1.076 7 R CA -1.682 54.359 56.100 -0.098 0.000 1.160 7 R CB 0.860 31.015 30.300 -0.241 0.000 1.054 7 R HN -0.150 8.112 8.270 -0.013 0.000 0.507 8 G N -3.759 104.845 108.800 -0.326 0.000 2.673 8 G HA2 0.683 nan 3.960 nan 0.000 0.292 8 G HA3 0.683 nan 3.960 nan 0.000 0.292 8 G C -2.999 171.583 174.900 -0.531 0.000 1.450 8 G CA 0.201 45.014 45.100 -0.478 0.000 0.837 8 G HN -0.533 7.593 8.290 -0.274 0.000 0.505 9 A N -0.881 121.625 122.820 -0.522 0.000 2.605 9 A HA 0.926 nan 4.320 nan 0.000 0.294 9 A C -2.869 174.638 177.584 -0.128 0.000 1.062 9 A CA -0.298 51.586 52.037 -0.256 0.000 0.682 9 A CB 3.295 22.215 19.000 -0.133 0.000 1.278 9 A HN 0.498 8.331 8.150 -0.529 0.000 0.410 10 T N -1.514 113.006 114.554 -0.058 0.000 2.749 10 T HA 0.532 nan 4.350 nan 0.000 0.310 10 T C -2.556 172.136 174.700 -0.015 0.000 1.496 10 T CA -0.754 61.328 62.100 -0.029 0.000 1.006 10 T CB 2.737 71.577 68.868 -0.047 0.000 1.457 10 T HN 0.164 8.374 8.240 -0.051 0.000 0.497 11 T N -1.476 113.073 114.554 -0.009 0.000 2.906 11 T HA 0.860 nan 4.350 nan 0.000 0.295 11 T C -1.355 173.337 174.700 -0.013 0.000 1.075 11 T CA -2.143 59.952 62.100 -0.008 0.000 1.005 11 T CB 3.068 71.937 68.868 0.002 0.000 1.136 11 T HN -0.204 8.030 8.240 -0.009 0.000 0.498 12 V N -5.344 114.561 119.914 -0.015 0.000 2.815 12 V HA 0.653 nan 4.120 nan 0.000 0.314 12 V C -0.128 175.958 176.094 -0.012 0.000 1.064 12 V CA -3.069 59.221 62.300 -0.016 0.000 0.952 12 V CB 2.213 34.023 31.823 -0.021 0.000 1.020 12 V HN 0.166 8.347 8.190 -0.016 0.000 0.439 13 E N 3.671 123.865 120.200 -0.010 0.000 2.051 13 E HA -0.114 nan 4.350 nan 0.000 0.189 13 E C 0.299 176.895 176.600 -0.007 0.000 0.979 13 E CA 1.659 58.055 56.400 -0.007 0.000 0.803 13 E CB 0.876 30.572 29.700 -0.007 0.000 0.761 13 E HN 0.195 8.951 8.360 -0.011 -0.403 0.451 14 R N -2.147 118.348 120.500 -0.009 0.000 2.795 14 R HA 0.197 nan 4.340 nan 0.000 0.275 14 R C -1.701 174.592 176.300 -0.011 0.000 0.981 14 R CA -1.507 54.588 56.100 -0.007 0.000 0.917 14 R CB 2.305 32.601 30.300 -0.006 0.000 1.202 14 R HN -0.442 8.028 8.270 -0.011 -0.207 0.469 15 D N 2.205 122.600 120.400 -0.008 0.000 2.470 15 D HA -0.024 nan 4.640 nan 0.000 0.226 15 D C -0.785 175.509 176.300 -0.010 0.000 1.196 15 D CA 0.134 54.128 54.000 -0.011 0.000 0.979 15 D CB -0.984 39.818 40.800 0.004 0.000 1.059 15 D HN 0.099 8.468 8.370 -0.002 0.000 0.515 16 T N 0.573 115.118 114.554 -0.016 0.000 2.916 16 T HA 0.319 nan 4.350 nan 0.000 0.292 16 T C 0.498 175.186 174.700 -0.021 0.000 1.064 16 T CA -2.229 59.861 62.100 -0.016 0.000 1.011 16 T CB 3.289 72.149 68.868 -0.013 0.000 1.152 16 T HN -0.605 7.624 8.240 -0.019 0.000 0.510 17 E N 1.241 121.428 120.200 -0.022 0.000 2.038 17 E HA -0.381 nan 4.350 nan 0.000 0.195 17 E C 1.749 178.338 176.600 -0.019 0.000 1.000 17 E CA 3.868 60.255 56.400 -0.023 0.000 0.803 17 E CB -0.022 29.666 29.700 -0.019 0.000 0.750 17 E HN 0.382 8.730 8.360 -0.020 0.000 0.448 18 E N -1.033 119.157 120.200 -0.016 0.000 2.065 18 E HA -0.376 nan 4.350 nan 0.000 0.201 18 E C 2.321 178.910 176.600 -0.018 0.000 1.016 18 E CA 3.333 59.723 56.400 -0.016 0.000 0.818 18 E CB -0.426 29.266 29.700 -0.013 0.000 0.749 18 E HN 0.179 8.530 8.360 -0.015 0.000 0.453 19 E N -1.409 118.780 120.200 -0.018 0.000 2.072 19 E HA -0.253 nan 4.350 nan 0.000 0.191 19 E C 2.590 179.176 176.600 -0.023 0.000 0.985 19 E CA 2.873 59.261 56.400 -0.020 0.000 0.801 19 E CB 0.091 29.781 29.700 -0.018 0.000 0.750 19 E HN -0.343 8.007 8.360 -0.017 0.000 0.452 20 I N 0.321 120.876 120.570 -0.024 0.000 2.163 20 I HA -0.502 nan 4.170 nan 0.000 0.243 20 I C 2.197 178.299 176.117 -0.025 0.000 1.085 20 I CA 4.238 65.523 61.300 -0.026 0.000 1.347 20 I CB -0.092 37.891 38.000 -0.028 0.000 1.044 20 I HN -0.688 7.508 8.210 -0.024 0.000 0.408 21 L N -1.990 119.220 121.223 -0.022 0.000 2.046 21 L HA -0.481 nan 4.340 nan 0.000 0.208 21 L C 2.108 178.958 176.870 -0.034 0.000 1.077 21 L CA 3.327 58.153 54.840 -0.024 0.000 0.747 21 L CB -0.850 41.198 42.059 -0.018 0.000 0.896 21 L HN -0.160 8.058 8.230 -0.020 0.000 0.432 22 Q N -0.350 119.431 119.800 -0.031 0.000 2.050 22 Q HA -0.365 nan 4.340 nan 0.000 0.202 22 Q C 2.530 178.506 176.000 -0.040 0.000 0.980 22 Q CA 3.584 59.366 55.803 -0.034 0.000 0.840 22 Q CB -0.061 28.660 28.738 -0.027 0.000 0.898 22 Q HN -0.119 8.136 8.270 -0.026 0.000 0.424 23 K N -2.457 117.920 120.400 -0.037 0.000 2.366 23 K HA -0.059 nan 4.320 nan 0.000 0.198 23 K C 2.607 179.176 176.600 -0.052 0.000 1.044 23 K CA 1.491 57.753 56.287 -0.041 0.000 0.973 23 K CB -0.422 32.058 32.500 -0.033 0.000 0.767 23 K HN 0.163 8.394 8.250 -0.033 0.000 0.475 24 T N 3.627 118.149 114.554 -0.054 0.000 2.942 24 T HA -0.130 nan 4.350 nan 0.000 0.265 24 T C 1.409 176.054 174.700 -0.092 0.000 1.062 24 T CA 4.938 66.998 62.100 -0.067 0.000 1.139 24 T CB -0.503 68.334 68.868 -0.052 0.000 0.883 24 T HN 0.171 8.275 8.240 -0.046 0.109 0.468 25 K N 1.612 121.959 120.400 -0.088 0.000 2.057 25 K HA -0.396 nan 4.320 nan 0.000 0.206 25 K C 1.837 178.367 176.600 -0.115 0.000 1.050 25 K CA 3.611 59.829 56.287 -0.114 0.000 0.935 25 K CB -0.135 32.310 32.500 -0.093 0.000 0.715 25 K HN -0.084 8.124 8.250 -0.070 0.000 0.439 26 Q N -0.843 118.906 119.800 -0.086 0.000 2.002 26 Q HA -0.358 nan 4.340 nan 0.000 0.204 26 Q C 2.350 178.296 176.000 -0.089 0.000 0.988 26 Q CA 3.414 59.170 55.803 -0.077 0.000 0.843 26 Q CB -0.122 28.582 28.738 -0.056 0.000 0.908 26 Q HN -0.543 7.684 8.270 -0.072 0.000 0.420 27 L N -0.146 121.024 121.223 -0.089 0.000 1.997 27 L HA -0.394 nan 4.340 nan 0.000 0.216 27 L C 1.610 178.407 176.870 -0.122 0.000 1.074 27 L CA 3.253 58.034 54.840 -0.099 0.000 0.763 27 L CB -0.433 41.565 42.059 -0.101 0.000 0.890 27 L HN -0.592 7.589 8.230 -0.081 0.000 0.434 28 L N -3.068 118.064 121.223 -0.152 0.000 2.012 28 L HA -0.576 nan 4.340 nan 0.000 0.210 28 L C 2.204 178.943 176.870 -0.218 0.000 1.073 28 L CA 3.466 58.179 54.840 -0.212 0.000 0.748 28 L CB -0.712 41.170 42.059 -0.295 0.000 0.891 28 L HN -0.021 8.122 8.230 -0.145 0.000 0.431 29 E N -0.974 119.110 120.200 -0.193 0.000 2.110 29 E HA -0.413 nan 4.350 nan 0.000 0.193 29 E C 2.582 179.117 176.600 -0.108 0.000 0.988 29 E CA 3.329 59.637 56.400 -0.154 0.000 0.804 29 E CB -0.381 29.246 29.700 -0.123 0.000 0.745 29 E HN -0.074 8.179 8.360 -0.178 0.000 0.458 30 K N -0.384 119.960 120.400 -0.094 0.000 2.148 30 K HA -0.197 nan 4.320 nan 0.000 0.204 30 K C 2.434 178.986 176.600 -0.080 0.000 1.050 30 K CA 2.202 58.445 56.287 -0.075 0.000 0.942 30 K CB -0.514 31.950 32.500 -0.059 0.000 0.724 30 K HN -0.146 8.044 8.250 -0.099 0.000 0.446 31 I N 0.488 121.006 120.570 -0.086 0.000 2.163 31 I HA -0.506 nan 4.170 nan 0.000 0.240 31 I C 1.723 177.801 176.117 -0.064 0.000 1.081 31 I CA 4.252 65.512 61.300 -0.067 0.000 1.353 31 I CB 0.147 38.114 38.000 -0.055 0.000 1.054 31 I HN -0.389 7.661 8.210 -0.101 0.099 0.407 32 I N -1.278 119.255 120.570 -0.061 0.000 2.208 32 I HA -0.691 nan 4.170 nan 0.000 0.245 32 I C 1.966 178.051 176.117 -0.054 0.000 1.097 32 I CA 4.457 65.756 61.300 -0.002 0.000 1.363 32 I CB -0.360 37.630 38.000 -0.018 0.000 1.051 32 I HN 0.045 8.195 8.210 -0.100 0.000 0.413 33 E N -0.059 120.086 120.200 -0.092 0.000 2.006 33 E HA -0.367 nan 4.350 nan 0.000 0.192 33 E C 2.848 179.268 176.600 -0.300 0.000 0.993 33 E CA 3.463 59.786 56.400 -0.129 0.000 0.808 33 E CB -0.238 29.416 29.700 -0.078 0.000 0.764 33 E HN -0.217 8.094 8.360 -0.083 0.000 0.449 34 E N -1.971 118.094 120.200 -0.225 0.000 2.267 34 E HA -0.259 nan 4.350 nan 0.000 0.197 34 E C 1.305 177.688 176.600 -0.362 0.000 0.998 34 E CA 2.245 58.498 56.400 -0.246 0.000 0.830 34 E CB -0.112 29.516 29.700 -0.120 0.000 0.751 34 E HN -0.107 8.166 8.360 -0.145 0.000 0.491 35 N N -4.715 113.773 118.700 -0.354 0.000 2.143 35 N HA 0.137 nan 4.740 nan 0.000 0.222 35 N C -1.068 174.404 175.510 -0.062 0.000 1.264 35 N CA -0.054 52.894 53.050 -0.169 0.000 0.897 35 N CB 1.814 40.281 38.487 -0.034 0.000 1.092 35 N HN -0.423 7.640 8.380 -0.273 0.153 0.516 36 H N -4.893 114.206 119.070 0.047 0.000 2.713 36 H HA -0.329 nan 4.556 nan 0.000 0.311 36 H C -0.567 174.804 175.328 0.072 0.000 1.175 36 H CA 0.755 56.835 56.048 0.055 0.000 1.143 36 H CB -2.987 26.796 29.762 0.035 0.000 1.434 36 H HN -0.080 7.807 8.280 -0.473 0.109 0.418 37 T N 1.667 116.314 114.554 0.154 0.000 2.853 37 T HA -0.102 nan 4.350 nan 0.000 0.298 37 T C -0.129 174.672 174.700 0.170 0.000 0.978 37 T CA 1.336 63.536 62.100 0.167 0.000 1.152 37 T CB 0.100 69.108 68.868 0.233 0.000 0.914 37 T HN -0.513 7.780 8.240 0.109 0.012 0.539 38 K N 5.453 125.889 120.400 0.061 0.000 2.159 38 K HA 0.542 nan 4.320 nan 0.000 0.266 38 K C 0.220 176.682 176.600 -0.230 0.000 0.975 38 K CA -3.703 52.572 56.287 -0.019 0.000 0.865 38 K CB 0.144 32.631 32.500 -0.021 0.000 1.087 38 K HN -0.484 7.952 8.250 0.042 -0.161 0.446 39 P HA -0.151 nan 4.420 nan 0.000 0.221 39 P C 0.676 177.633 177.300 -0.572 0.000 1.145 39 P CA 2.189 64.617 63.100 -1.121 0.000 0.795 39 P CB 0.138 30.960 31.700 -1.464 0.000 0.775 40 E N -2.894 117.118 120.200 -0.313 0.000 2.502 40 E HA -0.105 nan 4.350 nan 0.000 0.194 40 E C 0.296 176.817 176.600 -0.132 0.000 1.062 40 E CA 1.292 57.583 56.400 -0.181 0.000 0.867 40 E CB -1.467 28.160 29.700 -0.122 0.000 0.888 40 E HN 0.455 8.596 8.360 -0.280 0.051 0.510 41 D N -0.154 120.165 120.400 -0.134 0.000 2.349 41 D HA 0.196 nan 4.640 nan 0.000 0.214 41 D C -1.589 174.674 176.300 -0.061 0.000 1.063 41 D CA 0.318 54.274 54.000 -0.073 0.000 0.847 41 D CB 0.790 41.567 40.800 -0.038 0.000 0.933 41 D HN 0.196 8.276 8.370 -0.185 0.178 0.513 42 V N 0.955 120.803 119.914 -0.109 0.000 2.385 42 V HA 0.088 nan 4.120 nan 0.000 0.269 42 V C 0.752 176.825 176.094 -0.034 0.000 1.043 42 V CA 0.638 62.904 62.300 -0.056 0.000 0.906 42 V CB 0.156 31.920 31.823 -0.098 0.000 0.995 42 V HN -0.664 7.346 8.190 -0.175 0.075 0.467 43 V N 8.832 128.744 119.914 -0.004 0.000 2.295 43 V HA -0.181 nan 4.120 nan 0.000 0.246 43 V C -0.020 176.079 176.094 0.009 0.000 1.049 43 V CA 2.636 64.936 62.300 0.000 0.000 1.024 43 V CB 0.338 32.166 31.823 0.009 0.000 0.648 43 V HN 0.960 9.062 8.190 0.008 0.093 0.447 44 Q N -8.284 111.531 119.800 0.026 0.000 2.973 44 Q HA 0.280 nan 4.340 nan 0.000 0.313 44 Q C -2.697 173.338 176.000 0.058 0.000 0.860 44 Q CA -0.645 55.181 55.803 0.037 0.000 0.780 44 Q CB 2.715 31.467 28.738 0.023 0.000 1.485 44 Q HN -0.705 7.585 8.270 0.034 0.000 0.453 45 M N -0.219 119.415 119.600 0.057 0.000 2.324 45 M HA 0.661 nan 4.480 nan 0.000 0.288 45 M C -2.428 173.889 176.300 0.027 0.000 1.097 45 M CA -0.353 54.981 55.300 0.057 0.000 0.928 45 M CB 4.037 36.692 32.600 0.092 0.000 1.648 45 M HN 0.339 8.656 8.290 0.046 0.000 0.460 46 L N 3.169 124.402 121.223 0.016 0.000 2.334 46 L HA 0.852 nan 4.340 nan 0.000 0.272 46 L C -1.693 175.176 176.870 -0.000 0.000 1.020 46 L CA -1.179 53.663 54.840 0.003 0.000 0.812 46 L CB 2.774 44.833 42.059 0.001 0.000 1.264 46 L HN 0.597 8.839 8.230 0.019 0.000 0.439 47 L N -0.360 120.862 121.223 -0.002 0.000 2.505 47 L HA 0.511 nan 4.340 nan 0.000 0.266 47 L C -1.972 174.902 176.870 0.008 0.000 0.954 47 L CA -0.383 54.456 54.840 -0.002 0.000 0.852 47 L CB 3.520 45.581 42.059 0.004 0.000 1.282 47 L HN 0.149 8.377 8.230 -0.004 0.000 0.403 48 S N 2.634 118.335 115.700 0.002 0.000 2.747 48 S HA 0.848 nan 4.470 nan 0.000 0.300 48 S C -1.418 173.184 174.600 0.004 0.000 1.121 48 S CA -2.435 55.771 58.200 0.009 0.000 0.995 48 S CB 2.258 65.460 63.200 0.004 0.000 1.113 48 S HN 0.789 9.094 8.310 -0.009 0.000 0.547 49 A N -1.887 120.933 122.820 -0.000 0.000 2.549 49 A HA 0.644 nan 4.320 nan 0.000 0.297 49 A C -1.234 176.326 177.584 -0.039 0.000 1.061 49 A CA -0.756 51.266 52.037 -0.025 0.000 0.690 49 A CB 2.705 21.683 19.000 -0.036 0.000 1.287 49 A HN -0.212 7.942 8.150 0.007 0.000 0.402 50 T N -1.125 113.400 114.554 -0.047 0.000 2.795 50 T HA 0.158 nan 4.350 nan 0.000 0.314 50 T C -0.292 174.351 174.700 -0.094 0.000 1.069 50 T CA -1.472 60.599 62.100 -0.048 0.000 1.071 50 T CB -1.344 67.502 68.868 -0.035 0.000 0.988 50 T HN 0.219 8.434 8.240 -0.043 0.000 0.543 51 P HA 0.061 nan 4.420 nan 0.000 0.252 51 P C -1.275 175.957 177.300 -0.113 0.000 1.265 51 P CA 1.507 64.559 63.100 -0.081 0.000 0.775 51 P CB -0.485 31.228 31.700 0.021 0.000 1.128 52 D N -3.727 116.589 120.400 -0.140 0.000 2.398 52 D HA 0.052 nan 4.640 nan 0.000 0.210 52 D C -0.655 175.545 176.300 -0.167 0.000 1.094 52 D CA -0.467 53.498 54.000 -0.058 0.000 0.839 52 D CB -0.177 40.620 40.800 -0.005 0.000 0.963 52 D HN 0.026 8.205 8.370 -0.137 0.109 0.506 53 L N -0.034 120.964 121.223 -0.374 0.000 2.322 53 L HA 0.191 nan 4.340 nan 0.000 0.281 53 L C -0.442 176.087 176.870 -0.568 0.000 1.014 53 L CA -0.649 54.013 54.840 -0.297 0.000 0.815 53 L CB 1.716 43.668 42.059 -0.178 0.000 1.247 53 L HN -0.630 7.300 8.230 -0.420 0.049 0.421 54 H N 3.596 122.623 119.070 -0.071 0.000 3.650 54 H HA 0.119 nan 4.556 nan 0.000 0.260 54 H C 0.293 175.537 175.328 -0.140 0.000 1.194 54 H CA 0.320 56.305 56.048 -0.105 0.000 1.135 54 H CB 1.645 31.360 29.762 -0.079 0.000 1.612 54 H HN 0.232 8.995 8.280 -0.044 -0.509 0.703 55 A N 0.313 123.107 122.820 -0.044 0.000 1.930 55 A HA -0.110 nan 4.320 nan 0.000 0.215 55 A C -1.164 176.354 177.584 -0.110 0.000 1.176 55 A CA 1.707 53.710 52.037 -0.057 0.000 0.632 55 A CB 0.879 19.856 19.000 -0.038 0.000 0.819 55 A HN -0.304 7.936 8.150 -0.066 -0.129 0.445 56 V N -4.847 114.979 119.914 -0.147 0.000 3.258 56 V HA 0.195 nan 4.120 nan 0.000 0.299 56 V C -2.177 173.810 176.094 -0.179 0.000 1.376 56 V CA -1.354 60.853 62.300 -0.156 0.000 1.063 56 V CB 2.569 34.362 31.823 -0.051 0.000 1.103 56 V HN -0.800 7.305 8.190 -0.143 0.000 0.451 57 F N 2.041 121.986 119.950 -0.010 0.000 2.411 57 F HA 0.508 nan 4.527 nan 0.000 0.355 57 F C -0.248 175.539 175.800 -0.021 0.000 1.117 57 F CA -3.316 54.675 58.000 -0.014 0.000 1.139 57 F CB -0.558 38.438 39.000 -0.007 0.000 1.120 57 F HN -0.071 8.269 8.300 0.067 0.000 0.493 58 P HA -0.369 nan 4.420 nan 0.000 0.218 58 P C 0.350 177.684 177.300 0.056 0.000 1.154 58 P CA 2.706 65.846 63.100 0.066 0.000 0.872 58 P CB -0.070 31.654 31.700 0.040 0.000 0.790 59 A N -3.678 119.188 122.820 0.077 0.000 2.084 59 A HA -0.292 nan 4.320 nan 0.000 0.221 59 A C 2.282 179.888 177.584 0.037 0.000 1.161 59 A CA 2.671 54.729 52.037 0.036 0.000 0.653 59 A CB -0.818 18.179 19.000 -0.006 0.000 0.802 59 A HN -0.268 7.936 8.150 0.115 0.014 0.457 60 K N -0.957 119.485 120.400 0.071 0.000 2.209 60 K HA -0.266 nan 4.320 nan 0.000 0.204 60 K C 1.972 178.581 176.600 0.015 0.000 1.048 60 K CA 2.480 58.798 56.287 0.052 0.000 0.940 60 K CB -0.046 32.501 32.500 0.078 0.000 0.729 60 K HN 0.121 8.284 8.250 0.117 0.157 0.451 61 A N -1.655 121.165 122.820 0.000 0.000 2.067 61 A HA -0.073 nan 4.320 nan 0.000 0.219 61 A C 2.271 179.819 177.584 -0.059 0.000 1.158 61 A CA 2.499 54.516 52.037 -0.032 0.000 0.661 61 A CB -0.559 18.414 19.000 -0.045 0.000 0.801 61 A HN -0.044 7.985 8.150 0.013 0.129 0.452 62 V N -0.819 119.069 119.914 -0.043 0.000 2.343 62 V HA -0.401 nan 4.120 nan 0.000 0.247 62 V C 2.190 178.279 176.094 -0.009 0.000 1.051 62 V CA 3.840 66.112 62.300 -0.048 0.000 1.036 62 V CB -0.774 31.067 31.823 0.030 0.000 0.654 62 V HN -0.435 7.584 8.190 -0.018 0.160 0.451 63 R N -3.300 117.204 120.500 0.006 0.000 2.316 63 R HA -0.189 nan 4.340 nan 0.000 0.202 63 R C 1.061 177.362 176.300 0.002 0.000 1.029 63 R CA 1.482 57.590 56.100 0.014 0.000 1.018 63 R CB -0.411 29.886 30.300 -0.004 0.000 0.888 63 R HN -0.531 7.725 8.270 0.001 0.015 0.471 64 E N -2.081 118.104 120.200 -0.025 0.000 2.208 64 E HA -0.197 nan 4.350 nan 0.000 0.193 64 E C 0.347 176.924 176.600 -0.038 0.000 0.988 64 E CA 1.167 57.547 56.400 -0.032 0.000 0.828 64 E CB 0.408 30.080 29.700 -0.047 0.000 0.763 64 E HN -0.638 7.521 8.360 -0.038 0.178 0.478 65 L N 0.838 122.014 121.223 -0.077 0.000 2.360 65 L HA 0.014 nan 4.340 nan 0.000 0.276 65 L C -0.360 176.584 176.870 0.123 0.000 1.121 65 L CA -0.346 54.436 54.840 -0.097 0.000 0.845 65 L CB 0.253 42.020 42.059 -0.486 0.000 1.143 65 L HN -0.668 7.367 8.230 -0.093 0.140 0.452 66 S N 3.488 119.278 115.700 0.150 0.000 2.564 66 S HA -0.061 nan 4.470 nan 0.000 0.278 66 S C 0.459 175.243 174.600 0.307 0.000 1.333 66 S CA 1.781 60.085 58.200 0.174 0.000 1.048 66 S CB 0.537 63.801 63.200 0.106 0.000 0.900 66 S HN 0.405 8.774 8.310 0.098 0.000 0.505 67 G N 3.292 112.201 108.800 0.181 0.000 2.299 67 G HA2 -0.303 nan 3.960 nan 0.000 0.237 67 G HA3 -0.303 nan 3.960 nan 0.000 0.237 67 G C 1.134 176.023 174.900 -0.018 0.000 1.027 67 G CA 0.242 45.389 45.100 0.077 0.000 0.619 67 G HN 0.443 8.804 8.290 0.118 0.000 0.513 68 W N 0.985 122.272 121.300 -0.021 0.000 3.377 68 W HA -0.003 nan 4.660 nan 0.000 0.277 68 W C 1.023 177.487 176.519 -0.092 0.000 1.311 68 W CA -0.249 57.079 57.345 -0.030 0.000 1.703 68 W CB -0.611 28.835 29.460 -0.024 0.000 1.095 68 W HN -0.624 7.821 8.180 0.599 0.094 0.715 69 Q N 1.462 121.224 119.800 -0.064 0.000 2.226 69 Q HA -0.286 nan 4.340 nan 0.000 0.204 69 Q C 0.635 176.339 176.000 -0.494 0.000 0.975 69 Q CA 2.758 58.372 55.803 -0.315 0.000 0.866 69 Q CB -0.576 27.855 28.738 -0.512 0.000 0.915 69 Q HN 0.185 8.335 8.270 -0.043 0.094 0.440 70 Y N -4.704 115.597 120.300 0.002 0.000 2.467 70 Y HA 0.104 nan 4.550 nan 0.000 0.250 70 Y C -0.483 175.397 175.900 -0.032 0.000 1.155 70 Y CA -0.906 57.180 58.100 -0.024 0.000 1.249 70 Y CB 0.988 39.418 38.460 -0.051 0.000 1.146 70 Y HN -0.608 7.524 8.280 -0.159 0.052 0.524 71 V N 3.396 123.349 119.914 0.064 0.000 2.521 71 V HA 0.065 nan 4.120 nan 0.000 0.286 71 V C -1.892 174.244 176.094 0.070 0.000 1.034 71 V CA -2.025 60.308 62.300 0.055 0.000 1.045 71 V CB -0.572 31.314 31.823 0.104 0.000 0.974 71 V HN -0.639 7.423 8.190 0.046 0.155 0.480 72 P HA 0.057 nan 4.420 nan 0.000 0.267 72 P C -1.871 175.451 177.300 0.036 0.000 1.209 72 P CA 0.248 63.370 63.100 0.036 0.000 0.763 72 P CB 0.271 31.986 31.700 0.025 0.000 0.816 73 V N -4.768 115.155 119.914 0.015 0.000 2.971 73 V HA 0.658 nan 4.120 nan 0.000 0.309 73 V C -1.455 174.615 176.094 -0.041 0.000 1.130 73 V CA -1.952 60.350 62.300 0.003 0.000 0.964 73 V CB 3.671 35.499 31.823 0.009 0.000 1.029 73 V HN -0.071 8.120 8.190 0.002 0.000 0.427 74 T N 2.272 116.796 114.554 -0.050 0.000 2.840 74 T HA 0.376 nan 4.350 nan 0.000 0.317 74 T C -2.250 172.406 174.700 -0.074 0.000 1.401 74 T CA -0.089 61.952 62.100 -0.098 0.000 1.028 74 T CB 2.294 71.111 68.868 -0.086 0.000 1.317 74 T HN 0.155 8.379 8.240 -0.027 0.000 0.495 75 C N 3.307 122.541 119.300 -0.110 0.000 2.349 75 C HA 0.833 nan 4.460 nan 0.000 0.361 75 C C -0.737 174.252 174.990 -0.001 0.000 1.189 75 C CA -1.827 57.176 59.018 -0.026 0.000 2.155 75 C CB 1.737 29.506 27.740 0.049 0.000 2.336 75 C HN 0.361 8.472 8.230 -0.198 0.000 0.540 76 M N -1.435 118.186 119.600 0.035 0.000 2.716 76 M HA 0.420 nan 4.480 nan 0.000 0.278 76 M C -2.209 174.119 176.300 0.047 0.000 1.281 76 M CA -1.145 54.176 55.300 0.036 0.000 0.814 76 M CB 2.459 35.069 32.600 0.017 0.000 1.719 76 M HN 0.780 9.096 8.290 0.043 0.000 0.457 77 Q N -0.711 119.112 119.800 0.038 0.000 2.307 77 Q HA 0.224 nan 4.340 nan 0.000 0.262 77 Q C -1.077 174.933 176.000 0.016 0.000 0.961 77 Q CA -0.938 54.882 55.803 0.028 0.000 0.882 77 Q CB 2.009 30.768 28.738 0.034 0.000 1.264 77 Q HN 0.009 8.301 8.270 0.037 0.000 0.446 78 E N 6.725 126.929 120.200 0.007 0.000 2.366 78 E HA 0.002 nan 4.350 nan 0.000 0.266 78 E C -0.634 175.971 176.600 0.007 0.000 1.051 78 E CA -0.706 55.698 56.400 0.006 0.000 0.884 78 E CB 1.560 31.260 29.700 0.001 0.000 1.006 78 E HN 0.242 8.602 8.360 0.000 0.000 0.417 79 M N 1.985 121.591 119.600 0.009 0.000 2.227 79 M HA -0.011 nan 4.480 nan 0.000 0.349 79 M C -0.285 176.020 176.300 0.009 0.000 1.443 79 M CA 0.519 55.825 55.300 0.010 0.000 1.110 79 M CB 0.796 33.402 32.600 0.010 0.000 1.773 79 M HN -0.200 8.095 8.290 0.009 0.000 0.463 80 D N 5.405 125.811 120.400 0.010 0.000 2.346 80 D HA -0.099 nan 4.640 nan 0.000 0.267 80 D C -0.734 175.572 176.300 0.009 0.000 1.320 80 D CA 0.318 54.324 54.000 0.010 0.000 0.951 80 D CB 0.163 40.971 40.800 0.014 0.000 1.079 80 D HN 0.174 8.552 8.370 0.012 0.000 0.509 81 V N 5.367 125.285 119.914 0.008 0.000 2.555 81 V HA 0.159 nan 4.120 nan 0.000 0.302 81 V C 0.032 176.130 176.094 0.006 0.000 1.038 81 V CA -0.877 61.427 62.300 0.007 0.000 0.887 81 V CB 3.690 35.517 31.823 0.007 0.000 0.991 81 V HN -0.027 8.167 8.190 0.007 0.000 0.434 82 T N 7.263 121.820 114.554 0.006 0.000 2.853 82 T HA -0.009 nan 4.350 nan 0.000 0.298 82 T C 0.724 175.427 174.700 0.004 0.000 0.978 82 T CA 1.900 64.003 62.100 0.005 0.000 1.152 82 T CB -0.203 68.668 68.868 0.004 0.000 0.914 82 T HN 0.504 8.748 8.240 0.006 0.000 0.539 83 G N 6.230 115.032 108.800 0.004 0.000 2.194 83 G HA2 -0.255 nan 3.960 nan 0.000 0.236 83 G HA3 -0.255 nan 3.960 nan 0.000 0.236 83 G C -0.288 174.614 174.900 0.005 0.000 0.987 83 G CA -0.411 44.691 45.100 0.003 0.000 0.635 83 G HN 0.416 8.709 8.290 0.004 0.000 0.520 84 G N 0.346 109.149 108.800 0.006 0.000 2.432 84 G HA2 0.016 nan 3.960 nan 0.000 0.257 84 G HA3 0.016 nan 3.960 nan 0.000 0.257 84 G C -0.747 174.158 174.900 0.009 0.000 1.238 84 G CA -0.728 44.377 45.100 0.008 0.000 0.838 84 G HN -0.244 7.885 8.290 0.006 0.164 0.547 85 L N 1.645 122.876 121.223 0.012 0.000 2.418 85 L HA 0.017 nan 4.340 nan 0.000 0.274 85 L C -0.565 176.309 176.870 0.007 0.000 1.135 85 L CA -0.003 54.844 54.840 0.012 0.000 0.870 85 L CB 0.982 43.054 42.059 0.022 0.000 1.154 85 L HN 0.078 8.318 8.230 0.017 0.000 0.462 86 K N 4.283 124.685 120.400 0.003 0.000 2.258 86 K HA -0.024 nan 4.320 nan 0.000 0.264 86 K C 0.079 176.675 176.600 -0.006 0.000 1.007 86 K CA -1.223 55.062 56.287 -0.002 0.000 0.941 86 K CB 0.141 32.641 32.500 -0.000 0.000 0.966 86 K HN 0.165 8.418 8.250 0.005 0.000 0.480 87 K N -4.021 116.370 120.400 -0.016 0.000 3.148 87 K HA -0.472 nan 4.320 nan 0.000 0.267 87 K C -0.981 175.608 176.600 -0.020 0.000 0.996 87 K CA 0.634 56.907 56.287 -0.023 0.000 0.737 87 K CB -2.239 30.251 32.500 -0.017 0.000 1.308 87 K HN 0.047 8.530 8.250 -0.021 -0.246 0.470 88 C N -1.964 117.324 119.300 -0.019 0.000 2.322 88 C HA 0.663 nan 4.460 nan 0.000 0.324 88 C C -1.355 173.622 174.990 -0.022 0.000 1.284 88 C CA -1.628 57.382 59.018 -0.013 0.000 1.606 88 C CB 1.237 28.978 27.740 0.002 0.000 2.251 88 C HN -0.442 7.774 8.230 -0.023 0.000 0.502 89 I N 8.933 129.486 120.570 -0.027 0.000 2.359 89 I HA 0.387 nan 4.170 nan 0.000 0.294 89 I C -1.907 174.184 176.117 -0.043 0.000 0.987 89 I CA -0.654 60.627 61.300 -0.032 0.000 1.225 89 I CB 1.355 39.334 38.000 -0.035 0.000 1.366 89 I HN 0.640 8.834 8.210 -0.027 0.000 0.466 90 R N 5.546 126.021 120.500 -0.042 0.000 2.451 90 R HA 0.571 nan 4.340 nan 0.000 0.307 90 R C -2.183 174.080 176.300 -0.061 0.000 0.965 90 R CA -1.147 54.916 56.100 -0.062 0.000 0.865 90 R CB 2.562 32.843 30.300 -0.031 0.000 1.174 90 R HN -0.215 8.037 8.270 -0.030 0.000 0.455 91 V N 4.753 124.614 119.914 -0.088 0.000 2.973 91 V HA 0.789 nan 4.120 nan 0.000 0.314 91 V C -2.332 173.730 176.094 -0.053 0.000 1.066 91 V CA -2.542 59.721 62.300 -0.061 0.000 1.021 91 V CB 3.580 35.361 31.823 -0.069 0.000 1.076 91 V HN 0.352 8.346 8.190 -0.133 0.115 0.462 92 M N 5.095 124.683 119.600 -0.021 0.000 2.150 92 M HA 0.421 nan 4.480 nan 0.000 0.255 92 M C -2.662 173.651 176.300 0.022 0.000 0.963 92 M CA -0.658 54.638 55.300 -0.006 0.000 1.033 92 M CB 2.865 35.462 32.600 -0.006 0.000 2.007 92 M HN 0.032 8.315 8.290 -0.011 0.000 0.462 93 M N 7.627 127.251 119.600 0.041 0.000 2.113 93 M HA 0.531 nan 4.480 nan 0.000 0.352 93 M C -1.909 174.433 176.300 0.070 0.000 1.170 93 M CA -0.901 54.444 55.300 0.074 0.000 1.053 93 M CB 2.968 35.628 32.600 0.100 0.000 1.601 93 M HN 0.608 8.920 8.290 0.036 0.000 0.459 94 T N 9.074 123.665 114.554 0.063 0.000 2.753 94 T HA 0.625 nan 4.350 nan 0.000 0.297 94 T C -1.369 173.361 174.700 0.049 0.000 0.981 94 T CA -0.246 61.884 62.100 0.050 0.000 0.956 94 T CB -0.465 68.424 68.868 0.035 0.000 0.936 94 T HN 0.545 8.824 8.240 0.064 0.000 0.463 95 V N 0.427 120.371 119.914 0.051 0.000 3.046 95 V HA 0.858 nan 4.120 nan 0.000 0.316 95 V C -2.009 174.103 176.094 0.030 0.000 1.104 95 V CA -3.450 58.874 62.300 0.041 0.000 1.006 95 V CB 3.200 35.059 31.823 0.059 0.000 1.058 95 V HN 1.166 9.390 8.190 0.056 0.000 0.440 96 Q N 1.215 121.026 119.800 0.017 0.000 2.377 96 Q HA 0.397 nan 4.340 nan 0.000 0.249 96 Q C -1.463 174.548 176.000 0.020 0.000 1.005 96 Q CA -0.162 55.649 55.803 0.013 0.000 0.912 96 Q CB 0.919 29.657 28.738 0.000 0.000 1.223 96 Q HN 0.157 8.433 8.270 0.010 0.000 0.459 97 T N 6.868 121.436 114.554 0.024 0.000 2.868 97 T HA 0.264 nan 4.350 nan 0.000 0.306 97 T C -1.522 173.191 174.700 0.023 0.000 1.224 97 T CA -0.658 61.458 62.100 0.027 0.000 1.012 97 T CB 2.086 70.978 68.868 0.039 0.000 1.221 97 T HN 0.210 8.465 8.240 0.024 0.000 0.499 98 D N 2.207 122.619 120.400 0.020 0.000 2.363 98 D HA 0.189 nan 4.640 nan 0.000 0.214 98 D C -0.057 176.254 176.300 0.018 0.000 1.093 98 D CA 0.384 54.394 54.000 0.016 0.000 0.837 98 D CB 0.283 41.090 40.800 0.010 0.000 0.948 98 D HN 0.235 8.618 8.370 0.021 0.000 0.507 99 V N 3.749 123.678 119.914 0.024 0.000 2.529 99 V HA 0.085 nan 4.120 nan 0.000 0.292 99 V C -1.520 174.587 176.094 0.022 0.000 1.028 99 V CA -2.027 60.287 62.300 0.024 0.000 1.074 99 V CB -0.236 31.607 31.823 0.033 0.000 0.958 99 V HN -0.514 7.630 8.190 0.029 0.063 0.481 100 P HA 0.066 nan 4.420 nan 0.000 0.271 100 P C 0.497 177.810 177.300 0.023 0.000 1.233 100 P CA -0.586 62.526 63.100 0.019 0.000 0.789 100 P CB 1.113 32.822 31.700 0.016 0.000 0.951 101 Q N 0.884 120.703 119.800 0.031 0.000 2.077 101 Q HA -0.369 nan 4.340 nan 0.000 0.206 101 Q C 1.698 177.726 176.000 0.045 0.000 0.989 101 Q CA 4.103 59.934 55.803 0.047 0.000 0.853 101 Q CB -0.276 28.492 28.738 0.049 0.000 0.907 101 Q HN 0.591 8.878 8.270 0.029 0.000 0.418 102 D N -6.473 113.946 120.400 0.031 0.000 2.363 102 D HA -0.139 nan 4.640 nan 0.000 0.226 102 D C 0.785 177.084 176.300 -0.003 0.000 1.020 102 D CA 1.171 55.186 54.000 0.024 0.000 0.892 102 D CB -1.292 39.521 40.800 0.022 0.000 0.900 102 D HN 0.121 8.507 8.370 0.027 0.000 0.531 103 Q N -2.358 117.436 119.800 -0.011 0.000 2.198 103 Q HA 0.075 nan 4.340 nan 0.000 0.209 103 Q C -0.383 175.582 176.000 -0.059 0.000 0.848 103 Q CA -0.761 55.028 55.803 -0.024 0.000 0.974 103 Q CB 0.944 29.681 28.738 -0.001 0.000 1.115 103 Q HN -0.359 7.710 8.270 -0.001 0.201 0.494 104 I N 0.712 121.212 120.570 -0.116 0.000 2.441 104 I HA -0.121 nan 4.170 nan 0.000 0.287 104 I C -0.635 175.241 176.117 -0.403 0.000 1.049 104 I CA -1.029 60.148 61.300 -0.206 0.000 1.381 104 I CB -0.170 37.727 38.000 -0.172 0.000 1.409 104 I HN -0.875 7.213 8.210 -0.097 0.064 0.523 105 R N 6.698 127.039 120.500 -0.265 0.000 2.210 105 R HA 0.064 nan 4.340 nan 0.000 0.338 105 R C -1.014 175.159 176.300 -0.211 0.000 1.062 105 R CA -1.138 54.835 56.100 -0.211 0.000 0.902 105 R CB 0.167 30.409 30.300 -0.097 0.000 1.050 105 R HN 0.049 8.555 8.270 -0.163 -0.334 0.461 106 H N 3.071 122.189 119.070 0.081 0.000 2.552 106 H HA 0.087 nan 4.556 nan 0.000 0.311 106 H C -0.475 174.930 175.328 0.128 0.000 1.071 106 H CA -0.618 55.495 56.048 0.108 0.000 1.307 106 H CB 0.967 30.873 29.762 0.241 0.000 1.416 106 H HN 0.181 8.390 8.280 -0.119 0.000 0.464 107 V N 6.464 126.413 119.914 0.058 0.000 2.334 107 V HA 0.108 nan 4.120 nan 0.000 0.267 107 V C -1.472 174.501 176.094 -0.201 0.000 1.040 107 V CA -0.260 62.036 62.300 -0.006 0.000 0.866 107 V CB 0.317 32.113 31.823 -0.045 0.000 1.019 107 V HN 0.007 8.196 8.190 -0.001 0.000 0.468 108 Y N 7.160 127.474 120.300 0.023 0.000 2.841 108 Y HA 0.279 nan 4.550 nan 0.000 0.329 108 Y C -0.468 175.433 175.900 0.002 0.000 1.062 108 Y CA -1.118 56.989 58.100 0.011 0.000 1.281 108 Y CB -0.627 37.842 38.460 0.015 0.000 1.147 108 Y HN 0.128 8.626 8.280 0.363 0.000 0.521 109 L N 1.950 123.203 121.223 0.050 0.000 2.488 109 L HA 0.165 nan 4.340 nan 0.000 0.249 109 L C 0.719 177.613 176.870 0.040 0.000 1.151 109 L CA -0.288 54.573 54.840 0.035 0.000 0.806 109 L CB 0.836 42.892 42.059 -0.005 0.000 1.261 109 L HN 0.463 8.683 8.230 -0.017 0.000 0.484 110 E N -3.203 117.012 120.200 0.024 0.000 3.401 110 E HA -0.494 nan 4.350 nan 0.000 0.352 110 E C 1.998 178.614 176.600 0.027 0.000 1.523 110 E CA 2.507 58.918 56.400 0.018 0.000 1.794 110 E CB -0.940 28.764 29.700 0.007 0.000 1.792 110 E HN 0.151 8.521 8.360 0.018 0.000 0.471 111 K N 0.785 121.199 120.400 0.024 0.000 2.283 111 K HA -0.179 nan 4.320 nan 0.000 0.202 111 K C 2.090 178.716 176.600 0.043 0.000 1.048 111 K CA 2.316 58.619 56.287 0.026 0.000 0.948 111 K CB -0.060 32.450 32.500 0.018 0.000 0.742 111 K HN 0.025 8.286 8.250 0.017 0.000 0.458 112 A N -1.138 121.722 122.820 0.065 0.000 2.172 112 A HA -0.073 nan 4.320 nan 0.000 0.216 112 A C 1.567 179.249 177.584 0.163 0.000 1.154 112 A CA 2.288 54.398 52.037 0.122 0.000 0.701 112 A CB -1.006 18.078 19.000 0.140 0.000 0.789 112 A HN -0.297 7.829 8.150 0.054 0.056 0.465 113 V N -4.561 115.421 119.914 0.113 0.000 2.363 113 V HA -0.429 nan 4.120 nan 0.000 0.254 113 V C 1.496 177.592 176.094 0.004 0.000 1.074 113 V CA 3.135 65.484 62.300 0.083 0.000 1.069 113 V CB -1.171 30.680 31.823 0.047 0.000 0.659 113 V HN -0.630 7.574 8.190 0.088 0.038 0.455 114 V N -0.864 119.052 119.914 0.002 0.000 3.444 114 V HA -0.244 nan 4.120 nan 0.000 0.271 114 V C 1.241 177.294 176.094 -0.068 0.000 1.188 114 V CA 2.058 64.339 62.300 -0.031 0.000 1.168 114 V CB -0.952 30.866 31.823 -0.009 0.000 0.810 114 V HN -0.692 7.480 8.190 0.026 0.033 0.500 115 L N -0.039 121.130 121.223 -0.091 0.000 2.068 115 L HA -0.154 nan 4.340 nan 0.000 0.204 115 L C 0.266 176.965 176.870 -0.284 0.000 1.076 115 L CA 1.802 56.567 54.840 -0.124 0.000 0.753 115 L CB 0.780 42.850 42.059 0.018 0.000 0.910 115 L HN 0.085 8.108 8.230 -0.056 0.173 0.439 116 R N -4.052 116.096 120.500 -0.587 0.000 2.605 116 R HA 0.278 nan 4.340 nan 0.000 0.291 116 R C -2.070 173.902 176.300 -0.547 0.000 1.226 116 R CA -3.010 52.753 56.100 -0.563 0.000 0.981 116 R CB 1.306 31.174 30.300 -0.720 0.000 1.215 116 R HN -0.505 7.325 8.270 -0.734 0.000 0.428 117 P HA 0.068 nan 4.420 nan 0.000 0.231 117 P C -1.807 175.435 177.300 -0.097 0.000 1.756 117 P CA 0.001 63.019 63.100 -0.137 0.000 0.990 117 P CB -0.970 30.682 31.700 -0.080 0.000 1.973 118 D N 0.000 120.339 120.400 -0.101 0.000 6.856 118 D HA 0.000 nan 4.640 nan 0.000 0.175 118 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 118 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 118 D HN 0.000 8.246 8.370 -0.156 0.031 0.683