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_G DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVLR 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 0.017 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 0.017 0.000 1.302 3 I N 1.074 121.656 120.570 0.020 0.000 2.465 3 I HA 0.554 nan 4.170 nan 0.000 0.291 3 I C -1.386 174.751 176.117 0.032 0.000 1.014 3 I CA -0.678 60.637 61.300 0.024 0.000 1.093 3 I CB 2.169 40.181 38.000 0.020 0.000 1.267 3 I HN -0.029 8.193 8.210 0.020 0.000 0.431 4 R N 5.089 125.614 120.500 0.042 0.000 2.837 4 R HA 0.446 nan 4.340 nan 0.000 0.271 4 R C -1.218 175.123 176.300 0.069 0.000 0.993 4 R CA -2.626 53.507 56.100 0.055 0.000 0.931 4 R CB 4.018 34.352 30.300 0.058 0.000 1.206 4 R HN 0.955 9.142 8.270 0.042 0.109 0.474 5 G N 0.039 108.891 108.800 0.086 0.000 2.356 5 G HA2 0.726 nan 3.960 nan 0.000 0.322 5 G HA3 0.726 nan 3.960 nan 0.000 0.322 5 G C -1.873 173.128 174.900 0.168 0.000 1.125 5 G CA -1.249 43.906 45.100 0.093 0.000 0.885 5 G HN 0.291 8.634 8.290 0.088 0.000 0.467 6 I N 3.540 124.201 120.570 0.151 0.000 2.354 6 I HA 0.315 nan 4.170 nan 0.000 0.286 6 I C -0.665 175.544 176.117 0.154 0.000 1.007 6 I CA -0.868 60.575 61.300 0.238 0.000 1.167 6 I CB 0.996 39.076 38.000 0.133 0.000 1.320 6 I HN 0.797 8.955 8.210 0.103 0.113 0.458 7 R N 6.962 127.553 120.500 0.151 0.000 2.615 7 R HA 0.478 nan 4.340 nan 0.000 0.270 7 R C -0.473 175.751 176.300 -0.128 0.000 1.081 7 R CA -2.007 54.045 56.100 -0.081 0.000 1.154 7 R CB 0.665 30.804 30.300 -0.269 0.000 1.063 7 R HN -0.168 8.196 8.270 0.157 0.000 0.519 8 G N -3.960 104.652 108.800 -0.314 0.000 2.632 8 G HA2 0.623 nan 3.960 nan 0.000 0.292 8 G HA3 0.623 nan 3.960 nan 0.000 0.292 8 G C -3.144 171.492 174.900 -0.441 0.000 1.465 8 G CA 0.409 45.261 45.100 -0.413 0.000 0.824 8 G HN -0.491 7.628 8.290 -0.286 0.000 0.509 9 A N -0.989 121.579 122.820 -0.419 0.000 2.594 9 A HA 0.871 nan 4.320 nan 0.000 0.296 9 A C -2.808 174.718 177.584 -0.097 0.000 1.056 9 A CA -0.026 51.881 52.037 -0.216 0.000 0.693 9 A CB 3.159 22.066 19.000 -0.154 0.000 1.278 9 A HN 0.040 7.938 8.150 -0.421 0.000 0.408 10 T N -0.732 113.794 114.554 -0.047 0.000 2.762 10 T HA 0.607 nan 4.350 nan 0.000 0.301 10 T C -2.386 172.306 174.700 -0.012 0.000 1.299 10 T CA -1.255 60.833 62.100 -0.019 0.000 1.005 10 T CB 2.909 71.756 68.868 -0.036 0.000 1.377 10 T HN 0.262 8.473 8.240 -0.049 0.000 0.504 11 T N -2.527 112.022 114.554 -0.008 0.000 2.916 11 T HA 0.903 nan 4.350 nan 0.000 0.292 11 T C -1.287 173.403 174.700 -0.017 0.000 1.064 11 T CA -2.518 59.576 62.100 -0.011 0.000 1.011 11 T CB 2.920 71.787 68.868 -0.002 0.000 1.152 11 T HN -0.181 8.056 8.240 -0.005 0.000 0.510 12 V N -5.211 114.691 119.914 -0.021 0.000 2.914 12 V HA 0.542 nan 4.120 nan 0.000 0.314 12 V C -1.211 174.873 176.094 -0.018 0.000 1.084 12 V CA -2.562 59.725 62.300 -0.022 0.000 0.963 12 V CB 2.284 34.090 31.823 -0.029 0.000 1.025 12 V HN -0.025 8.152 8.190 -0.022 0.000 0.432 13 E N 2.300 122.491 120.200 -0.015 0.000 2.190 13 E HA 0.034 nan 4.350 nan 0.000 0.191 13 E C 0.007 176.600 176.600 -0.012 0.000 0.978 13 E CA 1.193 57.587 56.400 -0.011 0.000 0.839 13 E CB 1.573 31.268 29.700 -0.009 0.000 0.787 13 E HN 0.184 8.948 8.360 -0.015 -0.413 0.473 14 R N -2.602 117.889 120.500 -0.014 0.000 2.673 14 R HA 0.227 nan 4.340 nan 0.000 0.281 14 R C -2.125 174.165 176.300 -0.017 0.000 0.991 14 R CA -1.220 54.872 56.100 -0.012 0.000 0.896 14 R CB 3.210 33.505 30.300 -0.009 0.000 1.201 14 R HN -0.493 7.973 8.270 -0.016 -0.205 0.457 15 D N 2.887 123.278 120.400 -0.015 0.000 2.498 15 D HA -0.054 nan 4.640 nan 0.000 0.229 15 D C -0.896 175.397 176.300 -0.013 0.000 1.188 15 D CA 0.434 54.422 54.000 -0.019 0.000 1.028 15 D CB -1.050 39.747 40.800 -0.006 0.000 1.087 15 D HN 0.103 8.468 8.370 -0.008 0.000 0.510 16 T N 3.221 117.764 114.554 -0.018 0.000 2.907 16 T HA 0.258 nan 4.350 nan 0.000 0.292 16 T C 0.240 174.927 174.700 -0.022 0.000 1.043 16 T CA -2.020 60.070 62.100 -0.016 0.000 1.003 16 T CB 2.696 71.556 68.868 -0.013 0.000 1.084 16 T HN -0.554 7.644 8.240 -0.023 0.029 0.483 17 E N 5.519 125.707 120.200 -0.020 0.000 2.023 17 E HA -0.350 nan 4.350 nan 0.000 0.196 17 E C 1.022 177.611 176.600 -0.019 0.000 1.003 17 E CA 4.722 61.109 56.400 -0.021 0.000 0.809 17 E CB -0.034 29.657 29.700 -0.015 0.000 0.755 17 E HN 0.528 8.878 8.360 -0.017 0.000 0.449 18 E N -0.923 119.268 120.200 -0.015 0.000 2.130 18 E HA -0.365 nan 4.350 nan 0.000 0.196 18 E C 2.071 178.660 176.600 -0.018 0.000 0.998 18 E CA 3.032 59.423 56.400 -0.015 0.000 0.806 18 E CB -0.157 29.536 29.700 -0.012 0.000 0.738 18 E HN -0.001 8.351 8.360 -0.014 0.000 0.459 19 E N -0.880 119.309 120.200 -0.019 0.000 2.158 19 E HA -0.184 nan 4.350 nan 0.000 0.191 19 E C 2.435 179.019 176.600 -0.026 0.000 0.982 19 E CA 2.257 58.644 56.400 -0.021 0.000 0.823 19 E CB -0.049 29.639 29.700 -0.019 0.000 0.766 19 E HN -0.708 7.624 8.360 -0.018 0.017 0.468 20 I N 0.664 121.217 120.570 -0.029 0.000 2.252 20 I HA -0.454 nan 4.170 nan 0.000 0.245 20 I C 1.887 177.986 176.117 -0.030 0.000 1.102 20 I CA 4.210 65.490 61.300 -0.034 0.000 1.385 20 I CB 0.090 38.066 38.000 -0.040 0.000 1.064 20 I HN -0.331 7.778 8.210 -0.028 0.084 0.414 21 L N -1.963 119.245 121.223 -0.025 0.000 2.109 21 L HA -0.411 nan 4.340 nan 0.000 0.207 21 L C 2.005 178.854 176.870 -0.034 0.000 1.086 21 L CA 3.087 57.911 54.840 -0.026 0.000 0.760 21 L CB -0.704 41.344 42.059 -0.018 0.000 0.910 21 L HN 0.091 8.307 8.230 -0.023 0.000 0.437 22 Q N 0.083 119.864 119.800 -0.031 0.000 1.993 22 Q HA -0.379 nan 4.340 nan 0.000 0.202 22 Q C 2.187 178.164 176.000 -0.039 0.000 0.984 22 Q CA 3.656 59.440 55.803 -0.033 0.000 0.837 22 Q CB -0.151 28.571 28.738 -0.026 0.000 0.902 22 Q HN 0.048 8.302 8.270 -0.027 0.000 0.423 23 K N -1.813 118.566 120.400 -0.036 0.000 2.147 23 K HA -0.272 nan 4.320 nan 0.000 0.205 23 K C 2.797 179.367 176.600 -0.049 0.000 1.049 23 K CA 2.671 58.935 56.287 -0.038 0.000 0.936 23 K CB -0.439 32.041 32.500 -0.033 0.000 0.722 23 K HN -0.370 7.860 8.250 -0.032 0.000 0.446 24 T N 2.615 117.137 114.554 -0.053 0.000 2.812 24 T HA -0.169 nan 4.350 nan 0.000 0.264 24 T C 1.525 176.172 174.700 -0.088 0.000 1.042 24 T CA 4.799 66.859 62.100 -0.066 0.000 1.140 24 T CB -0.491 68.345 68.868 -0.053 0.000 0.870 24 T HN -0.298 7.914 8.240 -0.046 0.000 0.445 25 K N 1.715 122.063 120.400 -0.086 0.000 2.009 25 K HA -0.481 nan 4.320 nan 0.000 0.210 25 K C 1.810 178.345 176.600 -0.108 0.000 1.049 25 K CA 3.669 59.891 56.287 -0.109 0.000 0.929 25 K CB -0.221 32.228 32.500 -0.086 0.000 0.714 25 K HN -0.191 8.018 8.250 -0.068 0.000 0.440 26 Q N -1.431 118.322 119.800 -0.079 0.000 2.077 26 Q HA -0.371 nan 4.340 nan 0.000 0.206 26 Q C 2.703 178.656 176.000 -0.078 0.000 0.989 26 Q CA 3.065 58.827 55.803 -0.069 0.000 0.853 26 Q CB -0.040 28.668 28.738 -0.049 0.000 0.907 26 Q HN -0.302 7.928 8.270 -0.067 0.000 0.418 27 L N -0.248 120.926 121.223 -0.081 0.000 2.017 27 L HA -0.291 nan 4.340 nan 0.000 0.208 27 L C 1.484 178.288 176.870 -0.109 0.000 1.073 27 L CA 3.044 57.833 54.840 -0.086 0.000 0.745 27 L CB -0.346 41.661 42.059 -0.088 0.000 0.894 27 L HN -0.455 7.729 8.230 -0.076 0.000 0.432 28 L N -2.304 118.833 121.223 -0.142 0.000 2.083 28 L HA -0.504 nan 4.340 nan 0.000 0.209 28 L C 2.185 178.937 176.870 -0.197 0.000 1.083 28 L CA 3.422 58.144 54.840 -0.197 0.000 0.752 28 L CB -0.709 41.178 42.059 -0.286 0.000 0.899 28 L HN -0.136 8.011 8.230 -0.138 0.000 0.433 29 E N -1.159 118.941 120.200 -0.167 0.000 2.204 29 E HA -0.393 nan 4.350 nan 0.000 0.195 29 E C 2.651 179.195 176.600 -0.092 0.000 0.990 29 E CA 3.227 59.551 56.400 -0.128 0.000 0.821 29 E CB -0.490 29.150 29.700 -0.100 0.000 0.750 29 E HN 0.203 8.470 8.360 -0.156 0.000 0.477 30 K N -0.045 120.304 120.400 -0.085 0.000 2.067 30 K HA -0.108 nan 4.320 nan 0.000 0.203 30 K C 2.034 178.590 176.600 -0.073 0.000 1.048 30 K CA 1.841 58.088 56.287 -0.067 0.000 0.954 30 K CB -0.423 32.045 32.500 -0.052 0.000 0.737 30 K HN -0.565 7.488 8.250 -0.092 0.141 0.444 31 I N 0.541 121.066 120.570 -0.075 0.000 2.127 31 I HA -0.556 nan 4.170 nan 0.000 0.241 31 I C 2.030 178.115 176.117 -0.054 0.000 1.075 31 I CA 4.549 65.813 61.300 -0.060 0.000 1.334 31 I CB 0.110 38.078 38.000 -0.053 0.000 1.040 31 I HN -0.345 7.814 8.210 -0.085 0.000 0.405 32 I N -1.765 118.776 120.570 -0.049 0.000 2.142 32 I HA -0.677 nan 4.170 nan 0.000 0.240 32 I C 1.555 177.640 176.117 -0.053 0.000 1.078 32 I CA 4.544 65.850 61.300 0.010 0.000 1.343 32 I CB -0.300 37.718 38.000 0.030 0.000 1.046 32 I HN 0.071 8.231 8.210 -0.083 0.000 0.405 33 E N -0.222 119.925 120.200 -0.088 0.000 2.021 33 E HA -0.366 nan 4.350 nan 0.000 0.200 33 E C 2.562 178.963 176.600 -0.333 0.000 1.015 33 E CA 3.322 59.637 56.400 -0.142 0.000 0.824 33 E CB -0.232 29.415 29.700 -0.090 0.000 0.762 33 E HN -0.734 7.582 8.360 -0.073 0.000 0.454 34 E N -4.116 115.932 120.200 -0.254 0.000 2.478 34 E HA -0.158 nan 4.350 nan 0.000 0.198 34 E C 1.517 177.910 176.600 -0.344 0.000 1.046 34 E CA 1.514 57.731 56.400 -0.305 0.000 0.870 34 E CB -0.227 29.395 29.700 -0.130 0.000 0.818 34 E HN -0.131 8.134 8.360 -0.158 0.000 0.527 35 N N -2.118 116.426 118.700 -0.260 0.000 2.197 35 N HA 0.078 nan 4.740 nan 0.000 0.201 35 N C -0.682 174.865 175.510 0.062 0.000 1.148 35 N CA 0.356 53.366 53.050 -0.066 0.000 0.883 35 N CB 1.353 39.835 38.487 -0.008 0.000 1.012 35 N HN -0.265 7.953 8.380 -0.212 0.035 0.507 36 H N -3.290 115.804 119.070 0.040 0.000 2.756 36 H HA -0.340 nan 4.556 nan 0.000 0.315 36 H C -1.007 174.362 175.328 0.068 0.000 1.210 36 H CA 0.896 56.974 56.048 0.050 0.000 1.150 36 H CB -3.186 26.595 29.762 0.031 0.000 1.463 36 H HN 0.243 8.249 8.280 -0.371 0.051 0.427 37 T N 1.309 115.958 114.554 0.159 0.000 2.834 37 T HA -0.059 nan 4.350 nan 0.000 0.298 37 T C -0.274 174.541 174.700 0.193 0.000 0.966 37 T CA 1.019 63.226 62.100 0.179 0.000 1.141 37 T CB 0.270 69.278 68.868 0.234 0.000 0.905 37 T HN -0.470 7.837 8.240 0.113 0.000 0.535 38 K N 5.683 126.130 120.400 0.079 0.000 2.138 38 K HA 0.546 nan 4.320 nan 0.000 0.263 38 K C 0.337 176.781 176.600 -0.259 0.000 0.965 38 K CA -3.570 52.703 56.287 -0.023 0.000 0.868 38 K CB 0.097 32.575 32.500 -0.038 0.000 1.083 38 K HN -0.301 8.108 8.250 0.057 -0.125 0.443 39 P HA -0.294 nan 4.420 nan 0.000 0.215 39 P C 0.989 177.991 177.300 -0.496 0.000 1.163 39 P CA 2.857 65.302 63.100 -1.091 0.000 0.894 39 P CB -0.082 30.901 31.700 -1.194 0.000 0.791 40 E N -3.482 116.543 120.200 -0.292 0.000 2.515 40 E HA -0.172 nan 4.350 nan 0.000 0.201 40 E C 0.704 177.235 176.600 -0.116 0.000 1.071 40 E CA 1.733 58.033 56.400 -0.167 0.000 0.880 40 E CB -1.754 27.872 29.700 -0.125 0.000 0.828 40 E HN 0.499 8.690 8.360 -0.282 0.000 0.540 41 D N -0.611 119.722 120.400 -0.111 0.000 2.328 41 D HA 0.140 nan 4.640 nan 0.000 0.221 41 D C -1.399 174.883 176.300 -0.030 0.000 1.072 41 D CA 0.845 54.815 54.000 -0.050 0.000 0.850 41 D CB 0.882 41.670 40.800 -0.019 0.000 0.922 41 D HN -0.151 7.942 8.370 -0.158 0.182 0.516 42 V N 0.706 120.585 119.914 -0.059 0.000 2.333 42 V HA 0.163 nan 4.120 nan 0.000 0.274 42 V C 0.787 176.883 176.094 0.003 0.000 1.028 42 V CA -0.165 62.136 62.300 0.002 0.000 0.851 42 V CB 0.413 32.254 31.823 0.030 0.000 1.000 42 V HN -0.226 7.728 8.190 -0.119 0.165 0.456 43 V N 8.707 128.633 119.914 0.021 0.000 2.287 43 V HA -0.212 nan 4.120 nan 0.000 0.248 43 V C 0.018 176.130 176.094 0.028 0.000 1.053 43 V CA 2.712 65.023 62.300 0.019 0.000 1.027 43 V CB 0.246 32.083 31.823 0.023 0.000 0.646 43 V HN 0.833 9.041 8.190 0.030 0.000 0.447 44 Q N -8.015 111.813 119.800 0.046 0.000 2.973 44 Q HA 0.320 nan 4.340 nan 0.000 0.313 44 Q C -2.670 173.372 176.000 0.070 0.000 0.860 44 Q CA -0.525 55.311 55.803 0.054 0.000 0.780 44 Q CB 2.778 31.538 28.738 0.036 0.000 1.485 44 Q HN -0.750 7.553 8.270 0.055 0.000 0.453 45 M N -0.656 118.983 119.600 0.066 0.000 2.371 45 M HA 0.685 nan 4.480 nan 0.000 0.287 45 M C -2.735 173.585 176.300 0.035 0.000 1.149 45 M CA 0.047 55.383 55.300 0.059 0.000 0.929 45 M CB 4.277 36.931 32.600 0.090 0.000 1.683 45 M HN 0.405 8.730 8.290 0.058 0.000 0.470 46 L N 2.647 123.883 121.223 0.022 0.000 2.325 46 L HA 0.849 nan 4.340 nan 0.000 0.278 46 L C -1.631 175.243 176.870 0.007 0.000 1.023 46 L CA -1.180 53.669 54.840 0.014 0.000 0.811 46 L CB 2.068 44.133 42.059 0.010 0.000 1.249 46 L HN 0.795 8.934 8.230 0.022 0.104 0.431 47 L N 1.436 122.666 121.223 0.012 0.000 2.381 47 L HA 0.703 nan 4.340 nan 0.000 0.268 47 L C -2.018 174.864 176.870 0.020 0.000 0.997 47 L CA -0.769 54.076 54.840 0.009 0.000 0.818 47 L CB 3.442 45.512 42.059 0.018 0.000 1.310 47 L HN 0.310 8.551 8.230 0.018 0.000 0.416 48 S N 0.776 116.480 115.700 0.006 0.000 2.549 48 S HA 0.785 nan 4.470 nan 0.000 0.280 48 S C -2.008 172.586 174.600 -0.009 0.000 1.109 48 S CA -1.583 56.621 58.200 0.008 0.000 0.905 48 S CB 3.183 66.384 63.200 0.001 0.000 1.081 48 S HN 0.630 8.934 8.310 -0.009 0.000 0.477 49 A N 0.265 123.074 122.820 -0.019 0.000 2.380 49 A HA 0.864 nan 4.320 nan 0.000 0.315 49 A C -1.267 176.280 177.584 -0.062 0.000 1.101 49 A CA -1.908 50.098 52.037 -0.052 0.000 0.771 49 A CB 2.990 21.942 19.000 -0.081 0.000 1.287 49 A HN -0.096 8.050 8.150 -0.008 0.000 0.436 50 T N -2.436 112.074 114.554 -0.073 0.000 2.813 50 T HA 0.308 nan 4.350 nan 0.000 0.297 50 T C -0.586 174.050 174.700 -0.107 0.000 1.036 50 T CA -1.624 60.436 62.100 -0.067 0.000 1.044 50 T CB -1.411 67.427 68.868 -0.050 0.000 0.993 50 T HN 0.093 8.292 8.240 -0.068 0.000 0.535 51 P HA -0.337 nan 4.420 nan 0.000 0.219 51 P C 0.013 177.237 177.300 -0.127 0.000 1.151 51 P CA 2.818 65.883 63.100 -0.058 0.000 0.850 51 P CB -0.146 31.554 31.700 0.000 0.000 0.784 52 D N -7.297 113.021 120.400 -0.136 0.000 2.349 52 D HA -0.133 nan 4.640 nan 0.000 0.215 52 D C -0.376 175.738 176.300 -0.310 0.000 1.016 52 D CA 0.362 54.290 54.000 -0.120 0.000 0.870 52 D CB -0.536 40.242 40.800 -0.038 0.000 0.917 52 D HN 0.131 8.381 8.370 -0.105 0.057 0.524 53 L N -0.125 120.832 121.223 -0.443 0.000 2.289 53 L HA 0.132 nan 4.340 nan 0.000 0.285 53 L C -0.168 176.313 176.870 -0.648 0.000 1.049 53 L CA -0.064 54.545 54.840 -0.386 0.000 0.804 53 L CB 1.154 43.081 42.059 -0.219 0.000 1.195 53 L HN -0.194 7.750 8.230 -0.405 0.044 0.428 54 H N 2.628 121.640 119.070 -0.096 0.000 3.726 54 H HA 0.111 nan 4.556 nan 0.000 0.262 54 H C -0.078 175.157 175.328 -0.156 0.000 1.181 54 H CA 0.169 56.136 56.048 -0.136 0.000 1.143 54 H CB 0.737 30.438 29.762 -0.103 0.000 1.627 54 H HN 0.316 8.939 8.280 -0.122 -0.417 0.750 55 A N 2.196 124.990 122.820 -0.043 0.000 1.877 55 A HA -0.159 nan 4.320 nan 0.000 0.216 55 A C -0.838 176.686 177.584 -0.101 0.000 1.186 55 A CA 2.538 54.543 52.037 -0.053 0.000 0.620 55 A CB 0.637 19.613 19.000 -0.040 0.000 0.822 55 A HN -0.231 8.000 8.150 -0.063 -0.118 0.443 56 V N -3.837 115.992 119.914 -0.142 0.000 3.188 56 V HA 0.384 nan 4.120 nan 0.000 0.305 56 V C -1.498 174.456 176.094 -0.233 0.000 1.232 56 V CA -1.998 60.212 62.300 -0.150 0.000 1.043 56 V CB 3.556 35.356 31.823 -0.038 0.000 1.068 56 V HN -0.573 7.532 8.190 -0.141 0.000 0.439 57 F N 3.626 123.573 119.950 -0.005 0.000 2.445 57 F HA 0.392 nan 4.527 nan 0.000 0.359 57 F C -0.930 174.858 175.800 -0.020 0.000 1.101 57 F CA -1.927 56.066 58.000 -0.011 0.000 1.177 57 F CB 0.137 39.133 39.000 -0.006 0.000 1.110 57 F HN 0.174 8.512 8.300 0.063 0.000 0.522 58 P HA -0.308 nan 4.420 nan 0.000 0.217 58 P C 0.253 177.591 177.300 0.063 0.000 1.148 58 P CA 2.157 65.290 63.100 0.055 0.000 0.828 58 P CB -0.151 31.562 31.700 0.021 0.000 0.783 59 A N -2.577 120.303 122.820 0.100 0.000 2.042 59 A HA -0.330 nan 4.320 nan 0.000 0.222 59 A C 1.993 179.600 177.584 0.037 0.000 1.167 59 A CA 2.944 55.012 52.037 0.051 0.000 0.649 59 A CB -0.902 18.117 19.000 0.030 0.000 0.809 59 A HN -0.311 7.918 8.150 0.159 0.017 0.457 60 K N -1.309 119.131 120.400 0.067 0.000 2.280 60 K HA -0.281 nan 4.320 nan 0.000 0.202 60 K C 2.083 178.689 176.600 0.010 0.000 1.047 60 K CA 2.451 58.764 56.287 0.043 0.000 0.942 60 K CB -0.135 32.409 32.500 0.073 0.000 0.739 60 K HN -0.428 7.858 8.250 0.120 0.035 0.457 61 A N -1.093 121.725 122.820 -0.004 0.000 2.067 61 A HA -0.120 nan 4.320 nan 0.000 0.219 61 A C 2.495 180.038 177.584 -0.067 0.000 1.158 61 A CA 2.662 54.677 52.037 -0.037 0.000 0.661 61 A CB -0.532 18.439 19.000 -0.049 0.000 0.801 61 A HN -0.095 7.909 8.150 0.009 0.152 0.452 62 V N -1.382 118.497 119.914 -0.059 0.000 2.667 62 V HA -0.319 nan 4.120 nan 0.000 0.252 62 V C 2.473 178.557 176.094 -0.017 0.000 1.065 62 V CA 3.363 65.615 62.300 -0.080 0.000 1.083 62 V CB -1.050 30.766 31.823 -0.012 0.000 0.692 62 V HN -0.054 7.967 8.190 -0.031 0.150 0.468 63 R N -2.179 118.320 120.500 -0.002 0.000 2.235 63 R HA -0.168 nan 4.340 nan 0.000 0.213 63 R C 1.162 177.461 176.300 -0.002 0.000 1.059 63 R CA 1.741 57.845 56.100 0.007 0.000 0.997 63 R CB -0.654 29.642 30.300 -0.006 0.000 0.884 63 R HN -0.502 7.738 8.270 -0.008 0.025 0.462 64 E N -3.207 116.977 120.200 -0.026 0.000 2.285 64 E HA -0.155 nan 4.350 nan 0.000 0.194 64 E C 0.278 176.856 176.600 -0.036 0.000 0.997 64 E CA 0.697 57.079 56.400 -0.030 0.000 0.845 64 E CB 0.365 30.039 29.700 -0.044 0.000 0.782 64 E HN -0.545 7.613 8.360 -0.039 0.178 0.491 65 L N 1.133 122.312 121.223 -0.073 0.000 2.278 65 L HA 0.055 nan 4.340 nan 0.000 0.287 65 L C -0.492 176.448 176.870 0.116 0.000 1.072 65 L CA -0.624 54.157 54.840 -0.099 0.000 0.819 65 L CB 0.352 42.136 42.059 -0.458 0.000 1.176 65 L HN -0.758 7.254 8.230 -0.082 0.169 0.435 66 S N 5.047 120.832 115.700 0.142 0.000 2.546 66 S HA -0.135 nan 4.470 nan 0.000 0.290 66 S C 0.648 175.436 174.600 0.314 0.000 1.290 66 S CA 1.873 60.181 58.200 0.179 0.000 1.069 66 S CB 0.254 63.523 63.200 0.115 0.000 0.846 66 S HN 0.610 8.969 8.310 0.082 0.000 0.495 67 G N 3.331 112.249 108.800 0.196 0.000 2.162 67 G HA2 -0.281 nan 3.960 nan 0.000 0.260 67 G HA3 -0.281 nan 3.960 nan 0.000 0.260 67 G C 0.550 175.464 174.900 0.024 0.000 0.976 67 G CA 0.468 45.634 45.100 0.110 0.000 0.655 67 G HN 0.564 8.935 8.290 0.134 0.000 0.533 68 W N -0.624 120.667 121.300 -0.015 0.000 3.290 68 W HA 0.087 nan 4.660 nan 0.000 0.287 68 W C 0.564 177.035 176.519 -0.080 0.000 1.288 68 W CA -0.465 56.870 57.345 -0.017 0.000 1.725 68 W CB -0.015 29.435 29.460 -0.017 0.000 1.103 68 W HN -0.601 7.795 8.180 0.470 0.066 0.670 69 Q N 0.702 120.466 119.800 -0.060 0.000 2.268 69 Q HA -0.417 nan 4.340 nan 0.000 0.210 69 Q C 0.901 176.639 176.000 -0.437 0.000 0.988 69 Q CA 3.156 58.769 55.803 -0.318 0.000 0.883 69 Q CB -0.312 28.100 28.738 -0.544 0.000 0.911 69 Q HN 0.368 8.550 8.270 -0.038 0.065 0.430 70 Y N -5.315 114.991 120.300 0.010 0.000 2.507 70 Y HA 0.100 nan 4.550 nan 0.000 0.254 70 Y C -0.470 175.424 175.900 -0.009 0.000 1.171 70 Y CA -1.328 56.766 58.100 -0.010 0.000 1.238 70 Y CB 0.314 38.752 38.460 -0.036 0.000 1.148 70 Y HN -0.442 7.720 8.280 -0.101 0.057 0.525 71 V N 3.396 123.370 119.914 0.099 0.000 2.455 71 V HA 0.161 nan 4.120 nan 0.000 0.273 71 V C -1.854 174.298 176.094 0.097 0.000 1.045 71 V CA -2.062 60.299 62.300 0.101 0.000 0.976 71 V CB -0.262 31.677 31.823 0.194 0.000 0.993 71 V HN -0.281 7.885 8.190 0.076 0.069 0.475 72 P HA 0.068 nan 4.420 nan 0.000 0.269 72 P C -1.950 175.380 177.300 0.050 0.000 1.252 72 P CA 0.188 63.319 63.100 0.050 0.000 0.780 72 P CB -0.246 31.477 31.700 0.038 0.000 0.829 73 V N -3.006 116.927 119.914 0.033 0.000 2.962 73 V HA 0.706 nan 4.120 nan 0.000 0.313 73 V C -1.389 174.699 176.094 -0.011 0.000 1.099 73 V CA -2.522 59.792 62.300 0.023 0.000 0.971 73 V CB 3.299 35.140 31.823 0.029 0.000 1.028 73 V HN -0.052 8.150 8.190 0.019 0.000 0.430 74 T N 2.332 116.878 114.554 -0.014 0.000 2.843 74 T HA 0.444 nan 4.350 nan 0.000 0.302 74 T C -2.342 172.349 174.700 -0.016 0.000 1.232 74 T CA -0.524 61.551 62.100 -0.041 0.000 1.009 74 T CB 2.593 71.441 68.868 -0.033 0.000 1.254 74 T HN 0.208 8.450 8.240 0.002 0.000 0.504 75 C N 2.476 121.767 119.300 -0.016 0.000 2.562 75 C HA 0.880 nan 4.460 nan 0.000 0.332 75 C C -1.106 173.922 174.990 0.063 0.000 1.201 75 C CA -1.529 57.524 59.018 0.057 0.000 1.803 75 C CB 2.466 30.318 27.740 0.186 0.000 2.328 75 C HN 0.270 8.466 8.230 -0.057 0.000 0.500 76 M N -0.776 118.866 119.600 0.069 0.000 2.683 76 M HA 0.480 nan 4.480 nan 0.000 0.274 76 M C -2.657 173.674 176.300 0.052 0.000 1.272 76 M CA -0.996 54.337 55.300 0.055 0.000 0.833 76 M CB 2.691 35.309 32.600 0.031 0.000 1.708 76 M HN 0.834 9.165 8.290 0.069 0.000 0.463 77 Q N -0.567 119.257 119.800 0.041 0.000 2.293 77 Q HA 0.259 nan 4.340 nan 0.000 0.261 77 Q C -0.865 175.142 176.000 0.013 0.000 0.960 77 Q CA -0.817 55.000 55.803 0.023 0.000 0.882 77 Q CB 2.049 30.803 28.738 0.026 0.000 1.275 77 Q HN 0.013 8.308 8.270 0.041 0.000 0.445 78 E N 7.229 127.430 120.200 0.001 0.000 2.383 78 E HA -0.033 nan 4.350 nan 0.000 0.264 78 E C -0.882 175.719 176.600 0.001 0.000 1.050 78 E CA -0.674 55.726 56.400 -0.000 0.000 0.896 78 E CB 1.271 30.966 29.700 -0.007 0.000 0.982 78 E HN 0.144 8.499 8.360 -0.007 0.000 0.424 79 M N 2.255 121.857 119.600 0.004 0.000 2.252 79 M HA -0.198 nan 4.480 nan 0.000 0.321 79 M C -0.393 175.908 176.300 0.003 0.000 1.070 79 M CA 0.571 55.874 55.300 0.005 0.000 1.143 79 M CB 0.705 33.309 32.600 0.006 0.000 1.498 79 M HN -0.117 8.176 8.290 0.004 0.000 0.445 80 D N 2.079 122.482 120.400 0.005 0.000 2.479 80 D HA 0.094 nan 4.640 nan 0.000 0.218 80 D C -0.988 175.315 176.300 0.004 0.000 1.131 80 D CA -0.583 53.419 54.000 0.004 0.000 0.916 80 D CB -0.231 40.573 40.800 0.007 0.000 1.022 80 D HN 0.025 8.399 8.370 0.007 0.000 0.515 81 V N 4.008 123.924 119.914 0.004 0.000 2.567 81 V HA 0.123 nan 4.120 nan 0.000 0.289 81 V C 0.564 176.660 176.094 0.003 0.000 1.049 81 V CA -0.626 61.677 62.300 0.004 0.000 0.969 81 V CB 2.241 34.066 31.823 0.004 0.000 0.995 81 V HN -0.065 8.126 8.190 0.003 0.000 0.471 82 T N 8.613 123.168 114.554 0.003 0.000 2.771 82 T HA -0.035 nan 4.350 nan 0.000 0.277 82 T C 0.272 174.973 174.700 0.002 0.000 0.919 82 T CA 1.865 63.966 62.100 0.002 0.000 1.163 82 T CB -1.217 67.652 68.868 0.002 0.000 0.876 82 T HN 0.579 8.820 8.240 0.003 0.000 0.545 83 G N 6.075 114.876 108.800 0.001 0.000 2.296 83 G HA2 -0.175 nan 3.960 nan 0.000 0.188 83 G HA3 -0.175 nan 3.960 nan 0.000 0.188 83 G C -0.061 174.840 174.900 0.002 0.000 1.000 83 G CA -0.445 44.655 45.100 0.001 0.000 0.672 83 G HN -0.132 8.159 8.290 0.002 0.000 0.483 84 G N 1.431 110.233 108.800 0.003 0.000 2.432 84 G HA2 -0.149 nan 3.960 nan 0.000 0.239 84 G HA3 -0.149 nan 3.960 nan 0.000 0.239 84 G C -0.854 174.049 174.900 0.004 0.000 1.291 84 G CA -0.235 44.867 45.100 0.004 0.000 0.863 84 G HN -0.323 7.795 8.290 0.002 0.173 0.560 85 L N 2.800 124.028 121.223 0.007 0.000 2.418 85 L HA 0.041 nan 4.340 nan 0.000 0.274 85 L C -0.863 176.007 176.870 0.000 0.000 1.135 85 L CA 0.099 54.943 54.840 0.007 0.000 0.870 85 L CB 0.975 43.044 42.059 0.017 0.000 1.154 85 L HN -0.007 8.230 8.230 0.012 0.000 0.462 86 K N 4.116 124.514 120.400 -0.004 0.000 2.107 86 K HA 0.017 nan 4.320 nan 0.000 0.251 86 K C -0.150 176.440 176.600 -0.016 0.000 1.012 86 K CA -1.370 54.910 56.287 -0.011 0.000 0.920 86 K CB 0.317 32.812 32.500 -0.010 0.000 1.033 86 K HN 0.126 8.375 8.250 -0.002 0.000 0.478 87 K N -4.892 115.491 120.400 -0.029 0.000 3.077 87 K HA -0.465 nan 4.320 nan 0.000 0.264 87 K C -1.060 175.520 176.600 -0.033 0.000 1.008 87 K CA 0.610 56.875 56.287 -0.037 0.000 0.740 87 K CB -2.337 30.146 32.500 -0.027 0.000 1.273 87 K HN 0.089 8.694 8.250 -0.034 -0.375 0.477 88 C N -2.455 116.826 119.300 -0.033 0.000 2.382 88 C HA 0.755 nan 4.460 nan 0.000 0.327 88 C C -1.426 173.544 174.990 -0.034 0.000 1.250 88 C CA -1.811 57.193 59.018 -0.024 0.000 1.707 88 C CB 2.013 29.748 27.740 -0.009 0.000 2.272 88 C HN -0.291 7.917 8.230 -0.038 0.000 0.506 89 I N 6.976 127.524 120.570 -0.036 0.000 2.410 89 I HA 0.503 nan 4.170 nan 0.000 0.286 89 I C -1.782 174.304 176.117 -0.052 0.000 1.009 89 I CA -0.742 60.533 61.300 -0.041 0.000 1.111 89 I CB 2.019 39.993 38.000 -0.043 0.000 1.262 89 I HN 0.926 9.009 8.210 -0.032 0.107 0.443 90 R N 5.991 126.461 120.500 -0.051 0.000 2.668 90 R HA 0.799 nan 4.340 nan 0.000 0.279 90 R C -2.174 174.086 176.300 -0.067 0.000 0.976 90 R CA -1.528 54.528 56.100 -0.074 0.000 0.978 90 R CB 3.027 33.293 30.300 -0.057 0.000 1.133 90 R HN 0.419 8.666 8.270 -0.038 0.000 0.484 91 V N 1.301 121.161 119.914 -0.090 0.000 2.914 91 V HA 0.832 nan 4.120 nan 0.000 0.314 91 V C -2.535 173.525 176.094 -0.057 0.000 1.084 91 V CA -2.550 59.712 62.300 -0.063 0.000 0.963 91 V CB 4.296 36.077 31.823 -0.071 0.000 1.025 91 V HN 0.506 8.528 8.190 -0.130 0.090 0.432 92 M N 7.103 126.688 119.600 -0.024 0.000 2.060 92 M HA 0.567 nan 4.480 nan 0.000 0.275 92 M C -2.754 173.558 176.300 0.019 0.000 0.919 92 M CA -0.858 54.438 55.300 -0.008 0.000 0.970 92 M CB 2.879 35.476 32.600 -0.005 0.000 1.670 92 M HN 0.406 8.688 8.290 -0.013 0.000 0.440 93 M N 7.889 127.511 119.600 0.037 0.000 2.101 93 M HA 0.561 nan 4.480 nan 0.000 0.340 93 M C -1.884 174.459 176.300 0.072 0.000 1.057 93 M CA -1.240 54.099 55.300 0.065 0.000 0.984 93 M CB 3.110 35.757 32.600 0.077 0.000 1.560 93 M HN 0.762 8.966 8.290 0.037 0.107 0.435 94 T N 9.159 123.753 114.554 0.066 0.000 2.743 94 T HA 0.580 nan 4.350 nan 0.000 0.293 94 T C -1.157 173.579 174.700 0.060 0.000 0.945 94 T CA -0.032 62.103 62.100 0.057 0.000 1.030 94 T CB -0.348 68.545 68.868 0.043 0.000 0.912 94 T HN 0.360 8.640 8.240 0.067 0.000 0.483 95 V N 0.304 120.253 119.914 0.058 0.000 3.001 95 V HA 0.884 nan 4.120 nan 0.000 0.314 95 V C -2.055 174.061 176.094 0.037 0.000 1.099 95 V CA -3.309 59.023 62.300 0.052 0.000 0.989 95 V CB 3.130 34.992 31.823 0.067 0.000 1.040 95 V HN 1.100 9.325 8.190 0.058 0.000 0.434 96 Q N 1.924 121.740 119.800 0.026 0.000 2.303 96 Q HA 0.495 nan 4.340 nan 0.000 0.257 96 Q C -1.239 174.774 176.000 0.022 0.000 0.941 96 Q CA -0.500 55.314 55.803 0.017 0.000 0.931 96 Q CB 1.680 30.421 28.738 0.005 0.000 1.215 96 Q HN 0.388 8.672 8.270 0.024 0.000 0.437 97 T N 6.950 121.518 114.554 0.023 0.000 2.885 97 T HA 0.294 nan 4.350 nan 0.000 0.322 97 T C -1.923 172.789 174.700 0.018 0.000 1.387 97 T CA -0.749 61.365 62.100 0.024 0.000 1.041 97 T CB 2.135 71.023 68.868 0.034 0.000 1.287 97 T HN 0.446 8.699 8.240 0.022 0.000 0.491 98 D N 1.576 121.984 120.400 0.014 0.000 2.271 98 D HA 0.027 nan 4.640 nan 0.000 0.206 98 D C 0.756 177.063 176.300 0.013 0.000 0.967 98 D CA 0.955 54.962 54.000 0.011 0.000 0.867 98 D CB 0.433 41.236 40.800 0.005 0.000 0.960 98 D HN 0.111 8.489 8.370 0.014 0.000 0.509 99 V N 3.562 123.485 119.914 0.016 0.000 2.555 99 V HA -0.123 nan 4.120 nan 0.000 0.299 99 V C -1.280 174.824 176.094 0.017 0.000 1.012 99 V CA -1.430 60.880 62.300 0.017 0.000 1.180 99 V CB -1.066 30.771 31.823 0.023 0.000 0.887 99 V HN -0.768 7.397 8.190 0.019 0.036 0.476 100 P HA 0.099 nan 4.420 nan 0.000 0.272 100 P C 0.451 177.765 177.300 0.023 0.000 1.230 100 P CA -0.502 62.609 63.100 0.019 0.000 0.788 100 P CB 0.888 32.597 31.700 0.016 0.000 0.949 101 Q N 1.643 121.463 119.800 0.034 0.000 2.133 101 Q HA -0.449 nan 4.340 nan 0.000 0.208 101 Q C 1.197 177.230 176.000 0.055 0.000 0.991 101 Q CA 3.950 59.784 55.803 0.052 0.000 0.867 101 Q CB -0.109 28.663 28.738 0.056 0.000 0.911 101 Q HN 0.631 8.920 8.270 0.032 0.000 0.417 102 D N -4.781 115.642 120.400 0.040 0.000 2.328 102 D HA -0.076 nan 4.640 nan 0.000 0.226 102 D C 0.608 176.918 176.300 0.015 0.000 1.066 102 D CA 1.304 55.327 54.000 0.039 0.000 0.861 102 D CB -0.898 39.922 40.800 0.034 0.000 0.912 102 D HN 0.136 8.510 8.370 0.032 0.015 0.521 103 Q N -2.373 117.427 119.800 -0.000 0.000 2.217 103 Q HA 0.124 nan 4.340 nan 0.000 0.217 103 Q C -0.198 175.769 176.000 -0.054 0.000 0.844 103 Q CA -0.846 54.947 55.803 -0.015 0.000 0.957 103 Q CB 1.414 30.152 28.738 0.001 0.000 1.127 103 Q HN -0.085 7.998 8.270 0.005 0.189 0.503 104 I N 0.513 121.018 120.570 -0.109 0.000 2.634 104 I HA -0.119 nan 4.170 nan 0.000 0.284 104 I C -0.133 175.762 176.117 -0.370 0.000 1.124 104 I CA -0.728 60.446 61.300 -0.211 0.000 1.417 104 I CB -0.084 37.767 38.000 -0.248 0.000 1.396 104 I HN -0.916 7.245 8.210 -0.081 0.000 0.571 105 R N 5.293 125.629 120.500 -0.274 0.000 2.198 105 R HA 0.157 nan 4.340 nan 0.000 0.339 105 R C -1.288 174.890 176.300 -0.204 0.000 1.020 105 R CA -1.292 54.687 56.100 -0.203 0.000 0.864 105 R CB 0.572 30.819 30.300 -0.087 0.000 1.105 105 R HN 0.383 8.926 8.270 -0.182 -0.382 0.463 106 H N 3.194 122.307 119.070 0.071 0.000 2.527 106 H HA 0.082 nan 4.556 nan 0.000 0.321 106 H C -0.608 174.778 175.328 0.095 0.000 1.087 106 H CA -0.195 55.898 56.048 0.074 0.000 1.337 106 H CB 1.159 31.027 29.762 0.177 0.000 1.440 106 H HN 0.194 8.446 8.280 -0.047 0.000 0.490 107 V N 5.557 125.510 119.914 0.065 0.000 2.384 107 V HA 0.250 nan 4.120 nan 0.000 0.287 107 V C -1.581 174.478 176.094 -0.058 0.000 1.020 107 V CA -0.800 61.533 62.300 0.056 0.000 0.850 107 V CB 1.113 32.932 31.823 -0.006 0.000 0.987 107 V HN 0.024 8.203 8.190 -0.018 0.000 0.436 108 Y N 5.291 125.602 120.300 0.020 0.000 2.328 108 Y HA 0.597 nan 4.550 nan 0.000 0.336 108 Y C -0.900 175.000 175.900 -0.000 0.000 0.960 108 Y CA -0.959 57.146 58.100 0.008 0.000 1.134 108 Y CB 1.362 39.828 38.460 0.010 0.000 1.166 108 Y HN 0.093 8.591 8.280 0.362 0.000 0.464 109 L N 2.193 123.472 121.223 0.094 0.000 2.256 109 L HA 0.481 nan 4.340 nan 0.000 0.261 109 L C 0.004 176.899 176.870 0.042 0.000 1.022 109 L CA -1.064 53.807 54.840 0.052 0.000 0.828 109 L CB 3.646 45.712 42.059 0.011 0.000 1.374 109 L HN 0.774 9.037 8.230 0.057 0.000 0.436 110 E N -2.175 118.039 120.200 0.025 0.000 3.440 110 E HA -0.467 nan 4.350 nan 0.000 0.328 110 E C 1.679 178.293 176.600 0.024 0.000 1.514 110 E CA 2.350 58.760 56.400 0.016 0.000 1.926 110 E CB -0.821 28.882 29.700 0.005 0.000 1.874 110 E HN 0.271 8.643 8.360 0.021 0.000 0.471 111 K N 0.217 120.628 120.400 0.018 0.000 2.515 111 K HA -0.215 nan 4.320 nan 0.000 0.196 111 K C 2.013 178.634 176.600 0.035 0.000 1.038 111 K CA 2.028 58.327 56.287 0.020 0.000 0.967 111 K CB -0.172 32.335 32.500 0.011 0.000 0.780 111 K HN 0.002 8.260 8.250 0.012 0.000 0.483 112 A N -0.447 122.407 122.820 0.057 0.000 2.206 112 A HA 0.039 nan 4.320 nan 0.000 0.211 112 A C 1.659 179.325 177.584 0.138 0.000 1.158 112 A CA 1.899 53.999 52.037 0.106 0.000 0.761 112 A CB -0.779 18.299 19.000 0.131 0.000 0.801 112 A HN -0.118 7.994 8.150 0.050 0.068 0.473 113 V N -5.410 114.557 119.914 0.088 0.000 2.982 113 V HA -0.238 nan 4.120 nan 0.000 0.265 113 V C 1.060 177.145 176.094 -0.015 0.000 1.122 113 V CA 2.669 64.999 62.300 0.049 0.000 1.143 113 V CB -1.321 30.520 31.823 0.031 0.000 0.726 113 V HN -0.367 7.820 8.190 0.071 0.045 0.507 114 V N -0.862 119.048 119.914 -0.006 0.000 3.380 114 V HA -0.135 nan 4.120 nan 0.000 0.268 114 V C 1.034 177.092 176.094 -0.061 0.000 1.168 114 V CA 1.779 64.061 62.300 -0.029 0.000 1.156 114 V CB -0.109 31.709 31.823 -0.008 0.000 0.785 114 V HN -0.518 7.627 8.190 0.020 0.057 0.487 115 L N -0.811 120.360 121.223 -0.087 0.000 2.102 115 L HA -0.183 nan 4.340 nan 0.000 0.202 115 L C 0.286 177.009 176.870 -0.245 0.000 1.076 115 L CA 1.753 56.524 54.840 -0.114 0.000 0.761 115 L CB 0.623 42.701 42.059 0.032 0.000 0.921 115 L HN -0.167 7.858 8.230 -0.070 0.163 0.444 116 R N 0.000 120.191 120.500 -0.516 0.000 2.786 116 R HA 0.000 nan 4.340 nan 0.000 0.208 116 R CA 0.000 55.818 56.100 -0.470 0.000 0.921 116 R CB 0.000 30.030 30.300 -0.450 0.000 0.687 116 R HN 0.000 7.858 8.270 -0.686 0.000 0.535