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 2wg7_1_B DATA FIRST_RESID 2 DATA SEQUENCE NIGDLLXXXX XKDQGcSRTc ESQFcTIAPL LRYGKYcGIL YSGcPGERPc DATA SEQUENCE DALDAccMVH DHcVDTHNDD YLNTMcNENL LScIDRVSGA TFPGNKcNVG DATA SEQUENCE QTASVIRGVI ETAVFAGKIL HKRD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.513 175.510 0.004 0.000 1.280 2 N CA 0.000 53.055 53.050 0.008 0.000 0.885 2 N CB 0.000 38.494 38.487 0.012 0.000 1.341 3 I N 1.973 122.543 120.570 0.001 0.000 2.546 3 I HA 0.016 4.186 4.170 -0.001 0.000 0.255 3 I C 1.959 178.076 176.117 0.000 0.000 1.163 3 I CA 1.635 62.935 61.300 -0.001 0.000 1.457 3 I CB 0.015 38.013 38.000 -0.005 0.000 1.092 3 I HN 0.741 nan 8.210 nan 0.000 0.434 4 G N -0.319 108.482 108.800 0.001 0.000 2.679 4 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.212 4 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.212 4 G C 1.080 175.982 174.900 0.003 0.000 1.137 4 G CA 0.397 45.499 45.100 0.002 0.000 0.787 4 G HN 0.346 nan 8.290 nan 0.000 0.534 5 D N 0.383 120.785 120.400 0.004 0.000 2.347 5 D HA 0.014 4.654 4.640 -0.001 0.000 0.215 5 D C 2.261 178.563 176.300 0.003 0.000 0.976 5 D CA 0.255 54.257 54.000 0.004 0.000 0.884 5 D CB 0.247 41.050 40.800 0.005 0.000 0.915 5 D HN 0.343 nan 8.370 nan 0.000 0.526 6 L N -0.090 121.134 121.223 0.002 0.000 2.558 6 L HA 0.138 4.477 4.340 -0.001 0.000 0.225 6 L C 0.909 177.781 176.870 0.002 0.000 1.128 6 L CA 0.219 55.061 54.840 0.002 0.000 0.868 6 L CB 0.075 42.134 42.059 0.001 0.000 1.006 6 L HN -0.121 nan 8.230 nan 0.000 0.454 14 D N 1.754 122.152 120.400 -0.002 0.000 2.395 14 D HA 0.137 4.777 4.640 -0.001 0.000 0.226 14 D C -0.566 175.725 176.300 -0.016 0.000 1.146 14 D CA 0.318 54.314 54.000 -0.008 0.000 0.830 14 D CB 0.731 41.529 40.800 -0.004 0.000 0.958 14 D HN 0.157 nan 8.370 nan 0.000 0.501 15 Q N -0.973 118.817 119.800 -0.016 0.000 2.387 15 Q HA 0.536 4.876 4.340 -0.001 0.000 0.273 15 Q C 0.654 176.641 176.000 -0.023 0.000 1.089 15 Q CA -0.852 54.941 55.803 -0.017 0.000 0.824 15 Q CB 2.316 31.048 28.738 -0.010 0.000 1.367 15 Q HN 0.118 nan 8.270 nan 0.000 0.443 16 G N 0.282 109.070 108.800 -0.021 0.000 2.176 16 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.252 16 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.252 16 G C -0.030 174.845 174.900 -0.041 0.000 1.024 16 G CA 0.324 45.413 45.100 -0.019 0.000 0.755 16 G HN 0.778 nan 8.290 nan 0.000 0.507 17 c N -1.765 116.796 118.600 -0.065 0.000 3.080 17 c HA 0.933 5.503 4.570 -0.001 0.000 0.307 17 c C 0.488 174.489 174.090 -0.148 0.000 1.311 17 c CA -0.440 55.808 56.329 -0.136 0.000 1.533 17 c CB 1.638 44.063 42.510 -0.142 0.000 1.970 17 c HN 1.028 nan 8.230 nan 0.000 0.467 18 S N -0.540 114.997 115.700 -0.270 0.000 2.541 18 S HA 0.556 5.026 4.470 -0.001 0.000 0.283 18 S C 0.521 174.994 174.600 -0.212 0.000 1.196 18 S CA -0.574 57.498 58.200 -0.214 0.000 1.062 18 S CB 0.474 63.508 63.200 -0.276 0.000 1.009 18 S HN 0.817 nan 8.310 nan 0.000 0.502 19 R N 1.412 121.838 120.500 -0.123 0.000 2.508 19 R HA 0.184 4.524 4.340 -0.001 0.000 0.300 19 R C -0.369 175.875 176.300 -0.093 0.000 0.970 19 R CA -0.009 56.027 56.100 -0.106 0.000 1.102 19 R CB 0.816 31.076 30.300 -0.066 0.000 1.246 19 R HN 0.734 nan 8.270 nan 0.000 0.539 20 T N -2.214 112.285 114.554 -0.091 0.000 2.876 20 T HA 0.325 4.674 4.350 -0.001 0.000 0.289 20 T C 0.020 174.639 174.700 -0.135 0.000 1.014 20 T CA -0.724 61.323 62.100 -0.089 0.000 0.986 20 T CB 1.836 70.676 68.868 -0.046 0.000 1.021 20 T HN -0.016 nan 8.240 nan 0.000 0.458 21 c N 3.920 122.373 118.600 -0.244 0.000 2.520 21 c HA 0.370 4.939 4.570 -0.001 0.000 0.369 21 c C 0.850 174.733 174.090 -0.345 0.000 1.244 21 c CA -0.613 55.403 56.329 -0.522 0.000 1.677 21 c CB -1.641 40.281 42.510 -0.981 0.000 2.324 21 c HN 0.737 nan 8.230 nan 0.000 0.557 22 E N 1.647 121.722 120.200 -0.208 0.000 2.280 22 E HA 0.477 4.827 4.350 -0.001 0.000 0.264 22 E C -0.109 176.494 176.600 0.004 0.000 1.064 22 E CA -0.078 56.280 56.400 -0.069 0.000 0.900 22 E CB 1.553 31.208 29.700 -0.075 0.000 1.123 22 E HN 0.699 nan 8.360 nan 0.000 0.418 23 S N 0.648 116.374 115.700 0.043 0.000 2.488 23 S HA 0.247 4.717 4.470 -0.001 0.000 0.151 23 S C -0.457 174.152 174.600 0.014 0.000 1.401 23 S CA -0.834 57.414 58.200 0.079 0.000 1.221 23 S CB 0.576 63.831 63.200 0.092 0.000 1.407 23 S HN 0.413 nan 8.310 nan 0.000 0.406 24 Q N 1.161 120.965 119.800 0.007 0.000 2.356 24 Q HA 0.617 4.957 4.340 -0.001 0.000 0.270 24 Q C -1.027 174.999 176.000 0.043 0.000 1.058 24 Q CA -1.138 54.613 55.803 -0.087 0.000 0.802 24 Q CB 0.943 29.650 28.738 -0.052 0.000 1.303 24 Q HN 0.628 nan 8.270 nan 0.000 0.444 25 F N 1.169 121.120 119.950 0.000 0.000 2.969 25 F HA -0.341 4.186 4.527 -0.000 0.000 0.273 25 F C 1.166 176.977 175.800 0.018 0.000 0.986 25 F CA -0.067 57.934 58.000 0.001 0.000 0.926 25 F CB -2.036 36.955 39.000 -0.016 0.000 0.887 25 F HN 0.625 nan 8.300 nan 0.000 0.816 26 c N -0.647 118.026 118.600 0.121 0.000 2.403 26 c HA -0.244 4.326 4.570 -0.001 0.000 0.279 26 c C 2.491 176.634 174.090 0.089 0.000 1.269 26 c CA 1.921 58.319 56.329 0.116 0.000 1.774 26 c CB -1.167 41.394 42.510 0.086 0.000 1.993 26 c HN 0.832 nan 8.230 nan 0.000 0.496 27 T N -2.990 111.617 114.554 0.088 0.000 3.044 27 T HA 0.409 4.758 4.350 -0.001 0.000 0.260 27 T C 0.228 174.965 174.700 0.062 0.000 1.019 27 T CA 0.055 62.190 62.100 0.059 0.000 0.921 27 T CB -0.249 68.646 68.868 0.045 0.000 1.053 27 T HN 0.398 nan 8.240 nan 0.000 0.533 28 I N 2.144 122.771 120.570 0.095 0.000 2.388 28 I HA 0.501 4.671 4.170 -0.001 0.000 0.281 28 I C 1.639 177.773 176.117 0.029 0.000 1.046 28 I CA -0.916 60.422 61.300 0.063 0.000 1.187 28 I CB 1.108 39.161 38.000 0.088 0.000 1.351 28 I HN 0.142 nan 8.210 nan 0.000 0.472 29 A N 8.088 130.913 122.820 0.009 0.000 1.903 29 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 29 A C -0.246 177.327 177.584 -0.018 0.000 1.191 29 A CA 1.967 54.004 52.037 -0.001 0.000 0.638 29 A CB -1.638 17.359 19.000 -0.006 0.000 0.823 29 A HN 0.571 nan 8.150 nan 0.000 0.451 30 P HA -0.010 nan 4.420 nan 0.000 0.223 30 P C 0.967 178.206 177.300 -0.101 0.000 1.151 30 P CA 0.799 63.858 63.100 -0.068 0.000 0.787 30 P CB 0.004 31.655 31.700 -0.082 0.000 0.788 31 L N -2.109 119.034 121.223 -0.133 0.000 2.701 31 L HA 0.233 4.572 4.340 -0.001 0.000 0.238 31 L C 1.012 177.865 176.870 -0.028 0.000 1.106 31 L CA -0.453 54.255 54.840 -0.220 0.000 0.898 31 L CB 0.081 41.739 42.059 -0.669 0.000 1.188 31 L HN -0.038 nan 8.230 nan 0.000 0.508 32 L N 2.320 123.570 121.223 0.046 0.000 2.601 32 L HA -0.020 4.320 4.340 -0.001 0.000 0.277 32 L C -0.129 176.762 176.870 0.034 0.000 1.219 32 L CA 0.665 55.568 54.840 0.105 0.000 0.915 32 L CB 0.163 42.272 42.059 0.084 0.000 1.160 32 L HN 0.224 nan 8.230 nan 0.000 0.494 33 R N 5.319 125.823 120.500 0.006 0.000 2.483 33 R HA 0.350 4.690 4.340 -0.001 0.000 0.303 33 R C -1.805 174.502 176.300 0.012 0.000 0.987 33 R CA -0.636 55.322 56.100 -0.237 0.000 0.881 33 R CB 1.847 31.752 30.300 -0.658 0.000 1.177 33 R HN 0.606 nan 8.270 nan 0.000 0.451 34 Y N 2.266 122.585 120.300 0.031 0.000 2.386 34 Y HA 0.458 5.007 4.550 -0.001 0.000 0.334 34 Y C 0.518 176.555 175.900 0.227 0.000 1.002 34 Y CA 0.478 58.682 58.100 0.172 0.000 1.068 34 Y CB 1.692 40.263 38.460 0.186 0.000 1.203 34 Y HN 0.866 nan 8.280 nan 0.000 0.443 35 G N 4.877 113.581 108.800 -0.161 0.000 2.564 35 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.273 35 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.273 35 G C 0.317 175.217 174.900 -0.001 0.000 1.242 35 G CA 0.568 45.502 45.100 -0.276 0.000 0.951 35 G HN 0.766 nan 8.290 nan 0.000 0.564 36 K N -0.754 119.631 120.400 -0.024 0.000 2.361 36 K HA 0.338 4.658 4.320 -0.001 0.000 0.194 36 K C 1.627 177.860 176.600 -0.612 0.000 1.032 36 K CA 0.910 57.022 56.287 -0.293 0.000 1.048 36 K CB 0.429 32.634 32.500 -0.491 0.000 0.842 36 K HN 0.509 nan 8.250 nan 0.000 0.526 37 Y N -0.890 119.425 120.300 0.025 0.000 2.512 37 Y HA 0.171 4.721 4.550 -0.001 0.000 0.268 37 Y C 0.633 176.651 175.900 0.198 0.000 1.102 37 Y CA -0.791 57.311 58.100 0.003 0.000 1.261 37 Y CB 0.631 39.117 38.460 0.043 0.000 1.250 37 Y HN -0.160 nan 8.280 nan 0.000 0.506 38 c N 2.384 121.273 118.600 0.482 0.000 2.464 38 c HA 0.701 5.271 4.570 -0.001 0.000 0.370 38 c C 0.943 175.276 174.090 0.406 0.000 1.267 38 c CA 0.082 56.641 56.329 0.384 0.000 1.781 38 c CB -0.999 41.710 42.510 0.332 0.000 2.431 38 c HN 0.657 nan 8.230 nan 0.000 0.556 39 G N 3.580 112.560 108.800 0.301 0.000 2.329 39 G HA2 0.212 4.172 3.960 -0.001 0.000 0.308 39 G HA3 0.212 4.172 3.960 -0.001 0.000 0.308 39 G C -1.049 173.972 174.900 0.201 0.000 1.587 39 G CA -1.024 44.208 45.100 0.220 0.000 0.978 39 G HN 0.624 nan 8.290 nan 0.000 0.685 40 I N 1.760 122.397 120.570 0.110 0.000 2.618 40 I HA 0.182 4.352 4.170 -0.001 0.000 0.284 40 I C 1.333 177.505 176.117 0.091 0.000 1.146 40 I CA -0.007 61.336 61.300 0.072 0.000 1.425 40 I CB 0.509 38.513 38.000 0.006 0.000 1.383 40 I HN 0.638 nan 8.210 nan 0.000 0.562 41 L N 6.425 127.694 121.223 0.076 0.000 3.739 41 L HA -0.277 4.063 4.340 -0.001 0.000 0.442 41 L C -0.992 175.965 176.870 0.145 0.000 1.241 41 L CA 0.397 55.278 54.840 0.069 0.000 0.819 41 L CB -1.929 40.147 42.059 0.028 0.000 1.679 41 L HN 0.603 nan 8.230 nan 0.000 0.889 42 Y N 0.403 120.708 120.300 0.009 0.000 2.330 42 Y HA 0.615 5.165 4.550 -0.000 0.000 0.324 42 Y C -0.337 175.561 175.900 -0.004 0.000 1.093 42 Y CA -0.345 57.754 58.100 -0.001 0.000 1.103 42 Y CB 1.575 40.046 38.460 0.017 0.000 1.183 42 Y HN 0.161 nan 8.280 nan 0.000 0.433 43 S N 2.994 118.351 115.700 -0.572 0.000 2.579 43 S HA 0.864 5.334 4.470 -0.001 0.000 0.272 43 S C -0.373 173.790 174.600 -0.729 0.000 1.141 43 S CA -0.629 57.259 58.200 -0.521 0.000 0.843 43 S CB 1.472 64.560 63.200 -0.186 0.000 1.122 43 S HN 1.140 nan 8.310 nan 0.000 0.468 44 G N -0.240 107.954 108.800 -1.010 0.000 2.476 44 G HA2 0.471 4.431 3.960 -0.001 0.000 0.269 44 G HA3 0.471 4.431 3.960 -0.001 0.000 0.269 44 G C 0.065 174.756 174.900 -0.348 0.000 1.195 44 G CA -0.603 43.928 45.100 -0.949 0.000 0.843 44 G HN 0.987 nan 8.290 nan 0.000 0.545 45 c N 1.248 119.720 118.600 -0.214 0.000 2.656 45 c HA 0.251 4.821 4.570 -0.001 0.000 0.391 45 c C -1.668 172.443 174.090 0.036 0.000 1.300 45 c CA -0.699 55.588 56.329 -0.070 0.000 2.302 45 c CB 0.519 42.992 42.510 -0.062 0.000 2.655 45 c HN 0.501 nan 8.230 nan 0.000 0.656 46 P HA 0.203 nan 4.420 nan 0.000 0.262 46 P C 0.783 178.133 177.300 0.084 0.000 1.182 46 P CA 2.025 65.191 63.100 0.109 0.000 0.761 46 P CB 0.069 31.813 31.700 0.073 0.000 0.795 47 G N 1.693 110.554 108.800 0.102 0.000 2.225 47 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.254 47 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.254 47 G C 0.106 175.058 174.900 0.087 0.000 0.988 47 G CA -0.364 44.776 45.100 0.068 0.000 0.625 47 G HN 0.525 nan 8.290 nan 0.000 0.527 48 E N 1.157 121.434 120.200 0.128 0.000 2.351 48 E HA 0.192 4.541 4.350 -0.001 0.000 0.266 48 E C 0.934 177.658 176.600 0.207 0.000 1.031 48 E CA -0.331 56.140 56.400 0.119 0.000 0.911 48 E CB 0.754 30.475 29.700 0.035 0.000 0.986 48 E HN 0.558 nan 8.360 nan 0.000 0.446 49 R N 4.849 125.424 120.500 0.124 0.000 2.537 49 R HA 0.082 4.421 4.340 -0.001 0.000 0.280 49 R C -2.013 174.395 176.300 0.180 0.000 1.058 49 R CA -1.071 55.099 56.100 0.117 0.000 1.057 49 R CB 0.307 30.646 30.300 0.064 0.000 0.973 49 R HN 0.219 nan 8.270 nan 0.000 0.438 50 P HA 0.008 nan 4.420 nan 0.000 0.272 50 P C 0.015 177.391 177.300 0.127 0.000 1.230 50 P CA -0.283 62.947 63.100 0.216 0.000 0.788 50 P CB 0.794 32.558 31.700 0.106 0.000 0.949 51 c N 0.099 118.759 118.600 0.099 0.000 2.495 51 c HA 0.053 4.622 4.570 -0.001 0.000 0.275 51 c C 1.050 175.273 174.090 0.221 0.000 1.392 51 c CA 0.776 57.118 56.329 0.022 0.000 1.766 51 c CB -1.234 41.029 42.510 -0.412 0.000 1.933 51 c HN 0.755 nan 8.230 nan 0.000 0.519 52 D N -2.069 118.487 120.400 0.260 0.000 2.992 52 D HA 0.298 4.938 4.640 -0.001 0.000 0.349 52 D C 0.514 176.937 176.300 0.206 0.000 1.393 52 D CA 0.090 54.243 54.000 0.256 0.000 0.887 52 D CB 0.545 41.546 40.800 0.335 0.000 1.447 52 D HN -0.106 nan 8.370 nan 0.000 0.524 53 A N -0.378 122.543 122.820 0.168 0.000 1.898 53 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 53 A C 2.102 179.763 177.584 0.129 0.000 1.181 53 A CA 2.046 54.155 52.037 0.120 0.000 0.620 53 A CB -0.859 18.193 19.000 0.086 0.000 0.819 53 A HN 0.467 nan 8.150 nan 0.000 0.442 54 L N 0.248 121.573 121.223 0.170 0.000 2.046 54 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 54 L C 1.904 178.890 176.870 0.194 0.000 1.077 54 L CA 2.712 57.632 54.840 0.134 0.000 0.747 54 L CB -0.735 41.357 42.059 0.055 0.000 0.896 54 L HN 0.428 nan 8.230 nan 0.000 0.432 55 D N -0.684 119.918 120.400 0.336 0.000 2.144 55 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 55 D C 2.147 178.553 176.300 0.178 0.000 0.984 55 D CA 1.305 55.508 54.000 0.338 0.000 0.834 55 D CB 0.013 41.031 40.800 0.364 0.000 0.955 55 D HN 0.458 nan 8.370 nan 0.000 0.465 56 A N -0.323 122.565 122.820 0.114 0.000 1.902 56 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 56 A C 2.633 180.220 177.584 0.005 0.000 1.181 56 A CA 1.571 53.617 52.037 0.015 0.000 0.623 56 A CB -1.022 17.997 19.000 0.031 0.000 0.818 56 A HN 0.461 nan 8.150 nan 0.000 0.443 57 c N -1.349 117.280 118.600 0.048 0.000 2.413 57 c HA -0.172 4.398 4.570 -0.001 0.000 0.276 57 c C 2.916 177.048 174.090 0.070 0.000 1.236 57 c CA 0.874 57.232 56.329 0.048 0.000 1.735 57 c CB -1.695 40.838 42.510 0.039 0.000 2.031 57 c HN 0.743 nan 8.230 nan 0.000 0.474 58 c N 0.197 118.851 118.600 0.090 0.000 2.440 58 c HA -0.164 4.406 4.570 -0.001 0.000 0.278 58 c C 2.803 176.969 174.090 0.125 0.000 1.295 58 c CA 1.291 57.705 56.329 0.142 0.000 1.738 58 c CB -1.323 41.311 42.510 0.207 0.000 1.987 58 c HN 0.702 nan 8.230 nan 0.000 0.492 59 M N 0.805 120.361 119.600 -0.073 0.000 2.080 59 M HA -0.158 4.322 4.480 -0.001 0.000 0.260 59 M C 2.119 178.396 176.300 -0.037 0.000 1.068 59 M CA 2.058 57.105 55.300 -0.422 0.000 1.109 59 M CB -0.267 31.762 32.600 -0.952 0.000 1.342 59 M HN 0.242 nan 8.290 nan 0.000 0.405 60 V N 0.166 120.082 119.914 0.004 0.000 2.287 60 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 60 V C 2.638 178.811 176.094 0.132 0.000 1.053 60 V CA 2.347 64.690 62.300 0.072 0.000 1.027 60 V CB -1.393 30.457 31.823 0.046 0.000 0.646 60 V HN 0.629 nan 8.190 nan 0.000 0.447 61 H N 0.137 119.238 119.070 0.052 0.000 2.319 61 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 61 H C 2.160 177.531 175.328 0.071 0.000 1.092 61 H CA 2.142 58.228 56.048 0.063 0.000 1.302 61 H CB -0.076 29.721 29.762 0.059 0.000 1.373 61 H HN 0.413 nan 8.280 nan 0.000 0.497 62 D N -0.091 120.378 120.400 0.115 0.000 2.104 62 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 62 D C 2.298 178.533 176.300 -0.108 0.000 0.994 62 D CA 1.150 55.150 54.000 -0.000 0.000 0.830 62 D CB -0.514 40.295 40.800 0.016 0.000 0.959 62 D HN 0.570 nan 8.370 nan 0.000 0.452 63 H N -0.476 118.601 119.070 0.013 0.000 2.357 63 H HA -0.055 4.500 4.556 -0.001 0.000 0.301 63 H C 2.446 177.781 175.328 0.011 0.000 1.082 63 H CA 0.893 56.946 56.048 0.009 0.000 1.342 63 H CB -0.647 29.113 29.762 -0.004 0.000 1.389 63 H HN 0.234 nan 8.280 nan 0.000 0.511 64 c N 0.785 119.451 118.600 0.111 0.000 2.393 64 c HA -0.138 4.432 4.570 -0.001 0.000 0.276 64 c C 2.966 177.136 174.090 0.134 0.000 1.215 64 c CA 1.069 57.470 56.329 0.121 0.000 1.743 64 c CB -1.152 41.372 42.510 0.023 0.000 2.044 64 c HN 0.272 nan 8.230 nan 0.000 0.464 65 V N 0.782 120.660 119.914 -0.060 0.000 2.295 65 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 65 V C 2.214 178.339 176.094 0.051 0.000 1.049 65 V CA 2.658 64.938 62.300 -0.034 0.000 1.024 65 V CB -0.903 30.851 31.823 -0.116 0.000 0.648 65 V HN 0.626 nan 8.190 nan 0.000 0.447 66 D N 0.512 120.928 120.400 0.026 0.000 2.144 66 D HA -0.175 4.465 4.640 -0.001 0.000 0.199 66 D C 2.066 178.385 176.300 0.032 0.000 0.984 66 D CA 1.806 55.822 54.000 0.027 0.000 0.834 66 D CB -0.099 40.702 40.800 0.002 0.000 0.955 66 D HN 0.572 nan 8.370 nan 0.000 0.465 67 T N -3.710 110.865 114.554 0.034 0.000 3.129 67 T HA 0.045 4.395 4.350 -0.001 0.000 0.251 67 T C 0.354 174.926 174.700 -0.213 0.000 1.117 67 T CA 0.114 62.175 62.100 -0.065 0.000 1.034 67 T CB -0.344 68.473 68.868 -0.084 0.000 0.968 67 T HN 0.159 nan 8.240 nan 0.000 0.526 68 H N 1.415 120.480 119.070 -0.008 0.000 2.505 68 H HA 0.431 4.987 4.556 -0.001 0.000 0.260 68 H C 0.427 175.749 175.328 -0.009 0.000 1.232 68 H CA -0.667 55.373 56.048 -0.014 0.000 0.991 68 H CB -0.230 29.518 29.762 -0.023 0.000 1.729 68 H HN 0.198 nan 8.280 nan 0.000 0.561 69 N N 2.086 120.818 118.700 0.053 0.000 2.735 69 N HA -0.233 4.507 4.740 -0.001 0.000 0.248 69 N C -0.873 174.673 175.510 0.060 0.000 1.083 69 N CA 1.182 54.257 53.050 0.042 0.000 0.703 69 N CB -0.997 37.509 38.487 0.032 0.000 1.005 69 N HN 0.652 nan 8.380 nan 0.000 0.550 70 D N -1.915 118.528 120.400 0.072 0.000 2.870 70 D HA -0.230 4.410 4.640 -0.001 0.000 0.228 70 D C -0.539 175.838 176.300 0.129 0.000 1.147 70 D CA 1.229 55.286 54.000 0.095 0.000 0.757 70 D CB -1.247 39.607 40.800 0.090 0.000 1.091 70 D HN 0.650 nan 8.370 nan 0.000 0.429 71 D N 0.377 120.825 120.400 0.079 0.000 2.453 71 D HA 0.079 4.719 4.640 -0.001 0.000 0.223 71 D C 1.324 177.615 176.300 -0.016 0.000 1.183 71 D CA -0.501 53.495 54.000 -0.007 0.000 0.933 71 D CB -0.218 40.572 40.800 -0.016 0.000 1.038 71 D HN 0.367 nan 8.370 nan 0.000 0.513 72 Y N 1.880 122.198 120.300 0.030 0.000 2.616 72 Y HA 0.148 4.698 4.550 -0.001 0.000 0.296 72 Y C 0.904 176.844 175.900 0.066 0.000 1.154 72 Y CA 0.261 58.389 58.100 0.047 0.000 1.325 72 Y CB -0.292 38.209 38.460 0.069 0.000 1.007 72 Y HN 0.276 nan 8.280 nan 0.000 0.542 73 L N 0.926 121.955 121.223 -0.322 0.000 2.769 73 L HA 0.128 4.467 4.340 -0.001 0.000 0.240 73 L C 0.678 177.518 176.870 -0.050 0.000 1.163 73 L CA -0.220 54.508 54.840 -0.187 0.000 0.962 73 L CB -0.295 41.568 42.059 -0.327 0.000 1.258 73 L HN 0.232 nan 8.230 nan 0.000 0.513 74 N N 1.445 120.116 118.700 -0.048 0.000 2.411 74 N HA -0.078 4.662 4.740 -0.001 0.000 0.261 74 N C 1.290 176.785 175.510 -0.024 0.000 1.248 74 N CA 0.692 53.707 53.050 -0.058 0.000 0.885 74 N CB 1.373 39.741 38.487 -0.198 0.000 1.062 74 N HN 0.205 nan 8.380 nan 0.000 0.471 75 T N 2.036 116.599 114.554 0.015 0.000 2.857 75 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 75 T C 2.107 176.805 174.700 -0.003 0.000 1.048 75 T CA 0.836 62.955 62.100 0.031 0.000 1.139 75 T CB 0.009 68.918 68.868 0.068 0.000 0.874 75 T HN 0.508 nan 8.240 nan 0.000 0.455 76 M N 0.734 120.300 119.600 -0.058 0.000 2.067 76 M HA -0.041 4.439 4.480 -0.001 0.000 0.260 76 M C 2.816 179.092 176.300 -0.040 0.000 1.069 76 M CA 1.566 56.830 55.300 -0.060 0.000 1.117 76 M CB -0.990 31.547 32.600 -0.106 0.000 1.334 76 M HN 0.403 nan 8.290 nan 0.000 0.407 77 c N 0.753 119.298 118.600 -0.092 0.000 2.398 77 c HA -0.160 4.410 4.570 -0.001 0.000 0.276 77 c C 2.534 176.716 174.090 0.152 0.000 1.222 77 c CA 0.987 57.306 56.329 -0.017 0.000 1.746 77 c CB -1.523 40.907 42.510 -0.133 0.000 2.039 77 c HN 0.578 nan 8.230 nan 0.000 0.470 78 N N 0.558 119.341 118.700 0.137 0.000 2.171 78 N HA -0.087 4.652 4.740 -0.001 0.000 0.184 78 N C 1.697 177.261 175.510 0.089 0.000 1.021 78 N CA 1.110 54.256 53.050 0.160 0.000 0.854 78 N CB -0.496 38.072 38.487 0.134 0.000 0.994 78 N HN 0.642 nan 8.380 nan 0.000 0.426 79 E N 0.732 120.968 120.200 0.061 0.000 2.110 79 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 79 E C 1.316 177.941 176.600 0.042 0.000 0.988 79 E CA 0.691 57.117 56.400 0.043 0.000 0.804 79 E CB -0.047 29.672 29.700 0.033 0.000 0.745 79 E HN 0.316 nan 8.360 nan 0.000 0.458 80 N N 0.898 119.628 118.700 0.049 0.000 2.166 80 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 80 N C 1.779 177.322 175.510 0.056 0.000 1.019 80 N CA 0.604 53.684 53.050 0.049 0.000 0.856 80 N CB -0.263 38.255 38.487 0.052 0.000 0.993 80 N HN 0.102 nan 8.380 nan 0.000 0.426 81 L N 1.138 122.407 121.223 0.077 0.000 2.056 81 L HA 0.015 4.354 4.340 -0.001 0.000 0.207 81 L C 1.916 178.791 176.870 0.008 0.000 1.078 81 L CA 1.204 56.070 54.840 0.044 0.000 0.749 81 L CB -0.692 41.367 42.059 -0.000 0.000 0.901 81 L HN 0.102 nan 8.230 nan 0.000 0.433 82 L N -1.248 119.982 121.223 0.012 0.000 2.012 82 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 82 L C 2.708 179.583 176.870 0.007 0.000 1.073 82 L CA 1.678 56.520 54.840 0.004 0.000 0.748 82 L CB -0.995 41.071 42.059 0.012 0.000 0.891 82 L HN 0.369 nan 8.230 nan 0.000 0.431 83 S N -1.035 114.674 115.700 0.015 0.000 2.368 83 S HA -0.255 4.214 4.470 -0.001 0.000 0.225 83 S C 2.228 176.837 174.600 0.014 0.000 1.030 83 S CA 1.584 59.793 58.200 0.015 0.000 0.999 83 S CB -0.437 62.774 63.200 0.018 0.000 0.844 83 S HN 0.558 nan 8.310 nan 0.000 0.459 84 c N 0.850 119.461 118.600 0.018 0.000 2.453 84 c HA 0.075 4.645 4.570 -0.001 0.000 0.277 84 c C 2.449 176.546 174.090 0.012 0.000 1.262 84 c CA 0.784 57.124 56.329 0.018 0.000 1.718 84 c CB -1.571 40.955 42.510 0.027 0.000 2.031 84 c HN 0.715 nan 8.230 nan 0.000 0.480 85 I N 0.948 121.519 120.570 0.002 0.000 2.208 85 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 85 I C 1.919 178.032 176.117 -0.006 0.000 1.097 85 I CA 1.853 63.147 61.300 -0.009 0.000 1.363 85 I CB -0.549 37.436 38.000 -0.025 0.000 1.051 85 I HN 0.356 nan 8.210 nan 0.000 0.413 86 D N 0.609 121.007 120.400 -0.002 0.000 2.351 86 D HA -0.115 4.524 4.640 -0.001 0.000 0.216 86 D C 1.762 178.064 176.300 0.003 0.000 0.968 86 D CA 0.971 54.970 54.000 -0.001 0.000 0.899 86 D CB -0.082 40.718 40.800 0.001 0.000 0.907 86 D HN 0.365 nan 8.370 nan 0.000 0.514 87 R N -0.441 120.063 120.500 0.007 0.000 2.508 87 R HA 0.194 4.534 4.340 -0.001 0.000 0.300 87 R C -0.017 176.292 176.300 0.014 0.000 0.970 87 R CA -0.187 55.919 56.100 0.010 0.000 1.102 87 R CB 1.271 31.578 30.300 0.012 0.000 1.246 87 R HN -0.097 nan 8.270 nan 0.000 0.539 88 V N 2.200 122.123 119.914 0.014 0.000 2.599 88 V HA 0.037 4.156 4.120 -0.001 0.000 0.300 88 V C 0.346 176.454 176.094 0.023 0.000 1.034 88 V CA 0.624 62.938 62.300 0.023 0.000 1.115 88 V CB 0.876 32.712 31.823 0.021 0.000 0.934 88 V HN 0.460 nan 8.190 nan 0.000 0.485 89 S N 3.060 118.779 115.700 0.031 0.000 2.643 89 S HA 0.945 5.415 4.470 -0.001 0.000 0.270 89 S C -0.257 174.365 174.600 0.037 0.000 1.166 89 S CA -0.099 58.118 58.200 0.028 0.000 0.815 89 S CB 1.720 64.933 63.200 0.020 0.000 1.139 89 S HN 2.132 nan 8.310 nan 0.000 0.472 90 G N 0.121 108.939 108.800 0.031 0.000 2.610 90 G HA2 0.452 4.412 3.960 -0.001 0.000 0.304 90 G HA3 0.452 4.412 3.960 -0.001 0.000 0.304 90 G C 0.007 174.928 174.900 0.035 0.000 1.309 90 G CA -0.111 45.009 45.100 0.033 0.000 0.906 90 G HN 1.975 nan 8.290 nan 0.000 0.521 91 A N -0.744 122.097 122.820 0.035 0.000 2.366 91 A HA 0.816 5.135 4.320 -0.001 0.000 0.249 91 A C 0.912 178.523 177.584 0.044 0.000 1.084 91 A CA 1.475 53.529 52.037 0.028 0.000 0.794 91 A CB 0.942 19.957 19.000 0.026 0.000 1.034 91 A HN 2.058 nan 8.150 nan 0.000 0.491 92 T N -0.586 113.971 114.554 0.005 0.000 2.889 92 T HA 0.651 5.000 4.350 -0.001 0.000 0.278 92 T C -0.216 174.472 174.700 -0.020 0.000 0.995 92 T CA -0.485 61.602 62.100 -0.020 0.000 0.966 92 T CB 0.130 68.898 68.868 -0.168 0.000 1.237 92 T HN 0.699 nan 8.240 nan 0.000 0.591 93 F N 1.217 121.163 119.950 -0.007 0.000 2.382 93 F HA 0.646 5.173 4.527 -0.000 0.000 0.331 93 F C -2.181 173.602 175.800 -0.029 0.000 1.121 93 F CA -2.861 55.125 58.000 -0.023 0.000 1.183 93 F CB -0.989 37.983 39.000 -0.047 0.000 1.207 93 F HN 0.221 nan 8.300 nan 0.000 0.555 94 P HA 0.126 nan 4.420 nan 0.000 0.264 94 P C 0.707 178.053 177.300 0.077 0.000 1.183 94 P CA 0.970 64.107 63.100 0.062 0.000 0.763 94 P CB 0.698 32.444 31.700 0.076 0.000 0.807 95 G N 2.018 110.814 108.800 -0.007 0.000 2.155 95 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.257 95 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.257 95 G C 0.429 175.307 174.900 -0.038 0.000 0.983 95 G CA -0.074 45.025 45.100 -0.002 0.000 0.676 95 G HN 0.751 nan 8.290 nan 0.000 0.528 96 N N 0.718 119.277 118.700 -0.235 0.000 2.429 96 N HA 0.140 4.879 4.740 -0.001 0.000 0.271 96 N C 1.492 176.881 175.510 -0.202 0.000 1.272 96 N CA 0.392 53.174 53.050 -0.447 0.000 0.921 96 N CB 0.347 38.181 38.487 -1.090 0.000 1.128 96 N HN 0.522 nan 8.380 nan 0.000 0.481 97 K N 1.527 121.872 120.400 -0.091 0.000 2.418 97 K HA 0.083 4.402 4.320 -0.001 0.000 0.195 97 K C 0.272 176.855 176.600 -0.028 0.000 1.035 97 K CA 0.224 56.479 56.287 -0.052 0.000 1.003 97 K CB 0.176 32.653 32.500 -0.038 0.000 0.793 97 K HN 0.472 nan 8.250 nan 0.000 0.494 98 c N 2.025 120.626 118.600 0.001 0.000 2.405 98 c HA 0.202 4.772 4.570 -0.001 0.000 0.365 98 c C 0.601 174.725 174.090 0.057 0.000 1.233 98 c CA -1.443 54.935 56.329 0.083 0.000 2.230 98 c CB 0.231 42.904 42.510 0.272 0.000 2.443 98 c HN 0.371 nan 8.230 nan 0.000 0.556 99 N N 1.617 120.345 118.700 0.047 0.000 2.401 99 N HA 0.075 4.815 4.740 -0.001 0.000 0.255 99 N C 0.888 176.423 175.510 0.042 0.000 1.110 99 N CA 0.114 53.179 53.050 0.025 0.000 0.949 99 N CB 1.046 39.538 38.487 0.008 0.000 1.110 99 N HN 0.479 nan 8.380 nan 0.000 0.490 100 V N 4.483 124.427 119.914 0.050 0.000 2.231 100 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 100 V C 2.413 178.488 176.094 -0.031 0.000 1.054 100 V CA 2.446 64.773 62.300 0.045 0.000 1.015 100 V CB -1.222 30.640 31.823 0.065 0.000 0.638 100 V HN 0.805 nan 8.190 nan 0.000 0.444 101 G N -1.536 107.254 108.800 -0.016 0.000 2.442 101 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.219 101 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.219 101 G C 1.569 176.448 174.900 -0.035 0.000 1.141 101 G CA 1.142 46.227 45.100 -0.026 0.000 0.763 101 G HN 0.572 nan 8.290 nan 0.000 0.554 102 Q N -0.380 119.404 119.800 -0.026 0.000 2.046 102 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 102 Q C 2.660 178.636 176.000 -0.041 0.000 0.975 102 Q CA 1.826 57.615 55.803 -0.023 0.000 0.836 102 Q CB -0.239 28.495 28.738 -0.007 0.000 0.896 102 Q HN 0.425 nan 8.270 nan 0.000 0.428 103 T N 0.747 115.263 114.554 -0.063 0.000 2.746 103 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 103 T C 1.803 176.406 174.700 -0.162 0.000 1.039 103 T CA 1.227 63.255 62.100 -0.120 0.000 1.142 103 T CB -0.434 68.308 68.868 -0.209 0.000 0.866 103 T HN 0.472 nan 8.240 nan 0.000 0.444 104 A N 1.924 124.639 122.820 -0.174 0.000 1.908 104 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 104 A C 2.595 180.129 177.584 -0.083 0.000 1.181 104 A CA 2.368 54.323 52.037 -0.136 0.000 0.627 104 A CB -0.960 17.978 19.000 -0.102 0.000 0.818 104 A HN 0.624 nan 8.150 nan 0.000 0.445 105 S N -0.630 115.033 115.700 -0.062 0.000 2.383 105 S HA -0.093 4.377 4.470 -0.001 0.000 0.227 105 S C 1.758 176.335 174.600 -0.038 0.000 1.026 105 S CA 1.319 59.495 58.200 -0.042 0.000 0.981 105 S CB -0.822 62.359 63.200 -0.031 0.000 0.818 105 S HN 0.246 nan 8.310 nan 0.000 0.472 106 V N 2.224 122.114 119.914 -0.040 0.000 2.295 106 V HA -0.120 4.000 4.120 -0.001 0.000 0.246 106 V C 2.493 178.567 176.094 -0.034 0.000 1.049 106 V CA 1.950 64.232 62.300 -0.029 0.000 1.024 106 V CB -0.741 31.070 31.823 -0.019 0.000 0.648 106 V HN 0.499 nan 8.190 nan 0.000 0.447 107 I N -0.507 120.031 120.570 -0.052 0.000 2.179 107 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 107 I C 2.752 178.836 176.117 -0.054 0.000 1.088 107 I CA 1.720 62.986 61.300 -0.057 0.000 1.357 107 I CB -0.479 37.472 38.000 -0.081 0.000 1.051 107 I HN 0.191 nan 8.210 nan 0.000 0.409 108 R N 1.011 121.480 120.500 -0.051 0.000 2.091 108 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 108 R C 2.350 178.635 176.300 -0.025 0.000 1.136 108 R CA 1.790 57.867 56.100 -0.038 0.000 0.959 108 R CB -0.616 29.664 30.300 -0.033 0.000 0.856 108 R HN 0.466 nan 8.270 nan 0.000 0.437 109 G N -0.090 108.696 108.800 -0.023 0.000 2.440 109 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 109 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 109 G C 1.413 176.310 174.900 -0.006 0.000 1.154 109 G CA 0.957 46.047 45.100 -0.016 0.000 0.767 109 G HN 0.235 nan 8.290 nan 0.000 0.552 110 V N 1.562 121.472 119.914 -0.006 0.000 2.343 110 V HA -0.142 3.978 4.120 -0.001 0.000 0.247 110 V C 2.775 178.882 176.094 0.022 0.000 1.051 110 V CA 1.216 63.521 62.300 0.008 0.000 1.036 110 V CB -0.312 31.512 31.823 0.001 0.000 0.654 110 V HN 0.296 nan 8.190 nan 0.000 0.451 111 I N 0.015 120.584 120.570 -0.001 0.000 2.353 111 I HA -0.150 4.019 4.170 -0.001 0.000 0.248 111 I C 2.453 178.592 176.117 0.036 0.000 1.119 111 I CA 1.276 62.580 61.300 0.007 0.000 1.417 111 I CB -1.321 36.651 38.000 -0.047 0.000 1.078 111 I HN 0.444 nan 8.210 nan 0.000 0.421 112 E N 0.670 120.885 120.200 0.025 0.000 2.085 112 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 112 E C 2.102 178.745 176.600 0.072 0.000 0.994 112 E CA 1.980 58.401 56.400 0.037 0.000 0.801 112 E CB -0.155 29.550 29.700 0.008 0.000 0.743 112 E HN 0.426 nan 8.360 nan 0.000 0.453 113 T N 0.616 115.209 114.554 0.066 0.000 2.777 113 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 113 T C 1.978 176.768 174.700 0.150 0.000 1.040 113 T CA 1.187 63.350 62.100 0.105 0.000 1.141 113 T CB -0.209 68.701 68.868 0.070 0.000 0.868 113 T HN 0.264 nan 8.240 nan 0.000 0.444 114 A N 0.924 123.814 122.820 0.117 0.000 1.933 114 A HA -0.023 4.297 4.320 -0.001 0.000 0.218 114 A C 2.554 180.188 177.584 0.084 0.000 1.175 114 A CA 1.150 53.257 52.037 0.117 0.000 0.628 114 A CB -0.913 18.174 19.000 0.146 0.000 0.814 114 A HN 0.359 nan 8.150 nan 0.000 0.444 115 V N -1.241 118.731 119.914 0.096 0.000 2.295 115 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 115 V C 2.252 178.398 176.094 0.085 0.000 1.049 115 V CA 2.139 64.488 62.300 0.082 0.000 1.024 115 V CB -0.952 30.924 31.823 0.087 0.000 0.648 115 V HN 0.629 nan 8.190 nan 0.000 0.447 116 F N 1.504 121.446 119.950 -0.015 0.000 2.102 116 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 116 F C 2.317 178.086 175.800 -0.052 0.000 1.105 116 F CA 1.474 59.459 58.000 -0.025 0.000 1.239 116 F CB -0.672 38.319 39.000 -0.015 0.000 0.991 116 F HN 0.067 nan 8.300 nan 0.000 0.474 117 A N 0.215 123.010 122.820 -0.041 0.000 1.908 117 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 117 A C 2.498 179.907 177.584 -0.291 0.000 1.181 117 A CA 1.775 53.716 52.037 -0.160 0.000 0.627 117 A CB -1.809 17.183 19.000 -0.013 0.000 0.818 117 A HN 0.525 nan 8.150 nan 0.000 0.445 118 G N -0.395 108.251 108.800 -0.256 0.000 2.433 118 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 118 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 118 G C 1.688 176.219 174.900 -0.615 0.000 1.186 118 G CA 1.127 45.968 45.100 -0.430 0.000 0.779 118 G HN 0.559 nan 8.290 nan 0.000 0.543 119 K N -0.253 119.967 120.400 -0.300 0.000 2.032 119 K HA -0.056 4.263 4.320 -0.001 0.000 0.209 119 K C 2.440 178.862 176.600 -0.298 0.000 1.048 119 K CA 1.056 57.220 56.287 -0.205 0.000 0.927 119 K CB -0.231 32.193 32.500 -0.128 0.000 0.712 119 K HN 0.164 nan 8.250 nan 0.000 0.441 120 I N 1.326 121.623 120.570 -0.455 0.000 2.163 120 I HA -0.263 3.907 4.170 -0.001 0.000 0.243 120 I C 2.130 178.069 176.117 -0.296 0.000 1.085 120 I CA 1.599 62.642 61.300 -0.427 0.000 1.347 120 I CB -0.853 36.780 38.000 -0.612 0.000 1.044 120 I HN 0.216 nan 8.210 nan 0.000 0.408 121 L N -0.858 120.147 121.223 -0.363 0.000 2.465 121 L HA -0.154 4.186 4.340 -0.001 0.000 0.224 121 L C 2.201 178.963 176.870 -0.180 0.000 1.145 121 L CA 0.747 55.417 54.840 -0.283 0.000 0.834 121 L CB -0.561 41.309 42.059 -0.313 0.000 0.944 121 L HN 0.372 nan 8.230 nan 0.000 0.451 122 H N -1.193 117.819 119.070 -0.097 0.000 2.516 122 H HA 0.053 4.609 4.556 -0.001 0.000 0.284 122 H C 1.919 177.209 175.328 -0.064 0.000 0.999 122 H CA 0.118 56.122 56.048 -0.073 0.000 1.303 122 H CB 0.444 30.164 29.762 -0.070 0.000 1.452 122 H HN 0.122 nan 8.280 nan 0.000 0.530 123 K N 0.931 121.343 120.400 0.019 0.000 2.097 123 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 123 K C 2.212 178.802 176.600 -0.017 0.000 1.050 123 K CA 0.906 57.188 56.287 -0.009 0.000 0.938 123 K CB 0.083 32.559 32.500 -0.040 0.000 0.718 123 K HN 0.058 nan 8.250 nan 0.000 0.442 124 R N 1.632 122.110 120.500 -0.037 0.000 2.073 124 R HA -0.082 4.257 4.340 -0.001 0.000 0.234 124 R C 0.382 176.676 176.300 -0.011 0.000 1.134 124 R CA 1.613 57.694 56.100 -0.031 0.000 0.952 124 R CB -0.135 30.135 30.300 -0.051 0.000 0.850 124 R HN 0.051 nan 8.270 nan 0.000 0.433 125 D N 0.000 120.403 120.400 0.005 0.000 6.856 125 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 125 D CA 0.000 54.008 54.000 0.014 0.000 0.868 125 D CB 0.000 40.818 40.800 0.029 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683