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_A DATA FIRST_RESID 2 DATA SEQUENCE NIGDLLGXXX AKDQGcSRTc 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 0.000 175.514 175.510 0.007 0.000 1.280 2 N CA 0.000 53.057 53.050 0.011 0.000 0.885 2 N CB 0.000 38.496 38.487 0.016 0.000 1.341 3 I N 1.883 122.455 120.570 0.004 0.000 2.493 3 I HA -0.001 4.169 4.170 0.000 0.000 0.254 3 I C 1.903 178.022 176.117 0.003 0.000 1.160 3 I CA 1.651 62.952 61.300 0.002 0.000 1.445 3 I CB 0.050 38.049 38.000 -0.002 0.000 1.086 3 I HN 0.724 nan 8.210 nan 0.000 0.433 4 G N -0.481 108.321 108.800 0.004 0.000 2.744 4 G HA2 -0.148 3.812 3.960 0.000 0.000 0.211 4 G HA3 -0.148 3.812 3.960 0.000 0.000 0.211 4 G C 0.958 175.861 174.900 0.006 0.000 1.143 4 G CA 0.324 45.427 45.100 0.005 0.000 0.788 4 G HN 0.331 nan 8.290 nan 0.000 0.534 5 D N 0.499 120.903 120.400 0.006 0.000 2.277 5 D HA 0.008 4.648 4.640 0.000 0.000 0.208 5 D C 2.456 178.758 176.300 0.005 0.000 0.962 5 D CA 0.154 54.158 54.000 0.006 0.000 0.865 5 D CB 0.076 40.880 40.800 0.007 0.000 0.939 5 D HN 0.303 nan 8.370 nan 0.000 0.510 6 L N -0.146 121.079 121.223 0.004 0.000 2.217 6 L HA -0.005 4.335 4.340 0.000 0.000 0.211 6 L C 0.623 177.495 176.870 0.003 0.000 1.107 6 L CA 0.520 55.362 54.840 0.003 0.000 0.783 6 L CB -0.202 41.859 42.059 0.003 0.000 0.919 6 L HN -0.067 nan 8.230 nan 0.000 0.442 7 L N -0.039 121.186 121.223 0.003 0.000 2.275 7 L HA 0.688 5.029 4.340 0.000 0.000 0.288 7 L C 0.317 177.188 176.870 0.002 0.000 1.046 7 L CA -0.251 54.591 54.840 0.003 0.000 0.805 7 L CB 1.082 43.143 42.059 0.003 0.000 1.193 7 L HN 0.034 nan 8.230 nan 0.000 0.426 13 K N -0.358 120.043 120.400 0.002 0.000 2.062 13 K HA -0.084 4.236 4.320 0.000 0.000 0.205 13 K C -0.153 176.447 176.600 -0.000 0.000 1.051 13 K CA 1.725 58.015 56.287 0.005 0.000 0.941 13 K CB 0.030 32.538 32.500 0.014 0.000 0.719 13 K HN 0.675 nan 8.250 nan 0.000 0.440 14 D N 1.143 121.541 120.400 -0.002 0.000 2.538 14 D HA 0.073 4.714 4.640 0.000 0.000 0.234 14 D C -0.474 175.817 176.300 -0.016 0.000 1.191 14 D CA 0.331 54.326 54.000 -0.008 0.000 0.828 14 D CB 0.450 41.248 40.800 -0.003 0.000 0.981 14 D HN 0.217 nan 8.370 nan 0.000 0.490 15 Q N -1.268 118.521 119.800 -0.018 0.000 2.421 15 Q HA 0.526 4.866 4.340 0.000 0.000 0.280 15 Q C 0.498 176.483 176.000 -0.025 0.000 1.085 15 Q CA -1.022 54.769 55.803 -0.019 0.000 0.807 15 Q CB 2.715 31.447 28.738 -0.011 0.000 1.405 15 Q HN 0.098 nan 8.270 nan 0.000 0.419 16 G N 0.290 109.077 108.800 -0.023 0.000 2.176 16 G HA2 -0.273 3.688 3.960 0.000 0.000 0.252 16 G HA3 -0.273 3.688 3.960 0.000 0.000 0.252 16 G C 0.014 174.886 174.900 -0.047 0.000 1.024 16 G CA 0.372 45.459 45.100 -0.022 0.000 0.755 16 G HN 0.812 nan 8.290 nan 0.000 0.507 17 c N -1.692 116.865 118.600 -0.072 0.000 3.044 17 c HA 0.941 5.511 4.570 0.000 0.000 0.315 17 c C 0.514 174.510 174.090 -0.156 0.000 1.320 17 c CA -0.434 55.808 56.329 -0.145 0.000 1.582 17 c CB 1.672 44.095 42.510 -0.145 0.000 2.039 17 c HN 1.042 nan 8.230 nan 0.000 0.466 18 S N -0.508 115.024 115.700 -0.280 0.000 2.541 18 S HA 0.566 5.036 4.470 0.000 0.000 0.283 18 S C 0.460 174.931 174.600 -0.215 0.000 1.196 18 S CA -0.596 57.471 58.200 -0.221 0.000 1.062 18 S CB 0.490 63.509 63.200 -0.301 0.000 1.009 18 S HN 0.820 nan 8.310 nan 0.000 0.502 19 R N 1.529 121.954 120.500 -0.125 0.000 2.565 19 R HA 0.185 4.525 4.340 0.000 0.000 0.347 19 R C -0.351 175.892 176.300 -0.094 0.000 1.010 19 R CA -0.026 56.010 56.100 -0.107 0.000 1.126 19 R CB 0.809 31.069 30.300 -0.067 0.000 1.331 19 R HN 0.748 nan 8.270 nan 0.000 0.552 20 T N -2.540 111.958 114.554 -0.093 0.000 2.893 20 T HA 0.317 4.668 4.350 0.000 0.000 0.293 20 T C -0.012 174.606 174.700 -0.137 0.000 1.027 20 T CA -0.715 61.330 62.100 -0.091 0.000 0.988 20 T CB 1.827 70.666 68.868 -0.048 0.000 1.043 20 T HN -0.005 nan 8.240 nan 0.000 0.461 21 c N 3.920 122.369 118.600 -0.252 0.000 2.383 21 c HA 0.378 4.949 4.570 0.000 0.000 0.350 21 c C 0.886 174.765 174.090 -0.350 0.000 1.173 21 c CA -0.673 55.334 56.329 -0.538 0.000 1.645 21 c CB -1.734 40.129 42.510 -1.078 0.000 2.221 21 c HN 0.742 nan 8.230 nan 0.000 0.528 22 E N 1.635 121.723 120.200 -0.186 0.000 2.314 22 E HA 0.415 4.766 4.350 0.000 0.000 0.262 22 E C 0.080 176.683 176.600 0.004 0.000 1.093 22 E CA 0.013 56.374 56.400 -0.066 0.000 0.908 22 E CB 1.279 30.929 29.700 -0.083 0.000 1.091 22 E HN 0.709 nan 8.360 nan 0.000 0.425 23 S N 0.422 116.141 115.700 0.032 0.000 2.680 23 S HA 0.197 4.667 4.470 0.000 0.000 0.140 23 S C -0.453 174.149 174.600 0.004 0.000 1.357 23 S CA -0.818 57.420 58.200 0.064 0.000 1.201 23 S CB 0.415 63.659 63.200 0.074 0.000 1.547 23 S HN 0.417 nan 8.310 nan 0.000 0.411 24 Q N 1.068 120.864 119.800 -0.007 0.000 2.353 24 Q HA 0.646 4.986 4.340 0.000 0.000 0.268 24 Q C -0.949 175.065 176.000 0.024 0.000 1.045 24 Q CA -1.126 54.613 55.803 -0.106 0.000 0.811 24 Q CB 0.842 29.537 28.738 -0.072 0.000 1.305 24 Q HN 0.588 nan 8.270 nan 0.000 0.447 25 F N 1.244 121.192 119.950 -0.002 0.000 3.027 25 F HA -0.350 4.177 4.527 0.000 0.000 0.276 25 F C 1.203 177.013 175.800 0.017 0.000 0.967 25 F CA -0.062 57.937 58.000 -0.001 0.000 0.929 25 F CB -2.104 36.885 39.000 -0.018 0.000 0.873 25 F HN 0.636 nan 8.300 nan 0.000 0.787 26 c N -0.603 118.071 118.600 0.122 0.000 2.398 26 c HA -0.267 4.303 4.570 0.000 0.000 0.279 26 c C 2.460 176.606 174.090 0.093 0.000 1.250 26 c CA 1.992 58.393 56.329 0.119 0.000 1.786 26 c CB -1.200 41.364 42.510 0.090 0.000 2.018 26 c HN 0.825 nan 8.230 nan 0.000 0.494 27 T N -3.210 111.399 114.554 0.093 0.000 3.040 27 T HA 0.421 4.771 4.350 0.000 0.000 0.266 27 T C 0.168 174.907 174.700 0.065 0.000 1.005 27 T CA -0.007 62.131 62.100 0.063 0.000 0.906 27 T CB -0.249 68.647 68.868 0.046 0.000 1.082 27 T HN 0.401 nan 8.240 nan 0.000 0.531 28 I N 2.195 122.825 120.570 0.100 0.000 2.337 28 I HA 0.495 4.665 4.170 0.000 0.000 0.285 28 I C 1.654 177.785 176.117 0.023 0.000 1.041 28 I CA -0.935 60.401 61.300 0.060 0.000 1.199 28 I CB 1.174 39.218 38.000 0.073 0.000 1.370 28 I HN 0.163 nan 8.210 nan 0.000 0.470 29 A N 8.255 131.077 122.820 0.003 0.000 1.892 29 A HA -0.095 4.225 4.320 0.000 0.000 0.218 29 A C -0.271 177.298 177.584 -0.024 0.000 1.188 29 A CA 1.864 53.898 52.037 -0.006 0.000 0.631 29 A CB -1.564 17.430 19.000 -0.010 0.000 0.822 29 A HN 0.560 nan 8.150 nan 0.000 0.447 30 P HA -0.045 nan 4.420 nan 0.000 0.222 30 P C 0.963 178.200 177.300 -0.105 0.000 1.147 30 P CA 0.853 63.909 63.100 -0.074 0.000 0.790 30 P CB 0.010 31.656 31.700 -0.090 0.000 0.780 31 L N -2.630 118.509 121.223 -0.141 0.000 2.701 31 L HA 0.201 4.541 4.340 0.000 0.000 0.238 31 L C 0.709 177.557 176.870 -0.037 0.000 1.106 31 L CA -0.591 54.112 54.840 -0.229 0.000 0.898 31 L CB -0.068 41.578 42.059 -0.688 0.000 1.188 31 L HN -0.037 nan 8.230 nan 0.000 0.508 32 L N 2.034 123.280 121.223 0.037 0.000 2.578 32 L HA 0.004 4.344 4.340 0.000 0.000 0.279 32 L C 0.028 176.915 176.870 0.029 0.000 1.227 32 L CA 1.010 55.911 54.840 0.102 0.000 0.900 32 L CB 0.055 42.164 42.059 0.085 0.000 1.144 32 L HN 0.117 nan 8.230 nan 0.000 0.496 33 R N 5.412 125.913 120.500 0.002 0.000 2.500 33 R HA 0.342 4.682 4.340 0.000 0.000 0.299 33 R C -1.823 174.473 176.300 -0.007 0.000 1.038 33 R CA -0.664 55.284 56.100 -0.253 0.000 0.903 33 R CB 1.602 31.512 30.300 -0.651 0.000 1.177 33 R HN 0.707 nan 8.270 nan 0.000 0.455 34 Y N 2.292 122.602 120.300 0.017 0.000 2.386 34 Y HA 0.447 4.997 4.550 0.000 0.000 0.334 34 Y C 0.537 176.571 175.900 0.223 0.000 1.002 34 Y CA 0.471 58.668 58.100 0.161 0.000 1.068 34 Y CB 1.663 40.228 38.460 0.175 0.000 1.203 34 Y HN 0.871 nan 8.280 nan 0.000 0.443 35 G N 4.957 113.683 108.800 -0.124 0.000 2.566 35 G HA2 -0.340 3.621 3.960 0.000 0.000 0.280 35 G HA3 -0.340 3.621 3.960 0.000 0.000 0.280 35 G C 0.312 175.226 174.900 0.023 0.000 1.225 35 G CA 0.594 45.561 45.100 -0.222 0.000 0.966 35 G HN 0.756 nan 8.290 nan 0.000 0.560 36 K N -0.742 119.659 120.400 0.002 0.000 2.354 36 K HA 0.354 4.675 4.320 0.000 0.000 0.194 36 K C 1.553 177.796 176.600 -0.595 0.000 1.038 36 K CA 0.824 56.946 56.287 -0.277 0.000 1.052 36 K CB 0.554 32.765 32.500 -0.481 0.000 0.861 36 K HN 0.511 nan 8.250 nan 0.000 0.535 37 Y N -0.868 119.463 120.300 0.051 0.000 2.441 37 Y HA 0.178 4.728 4.550 0.000 0.000 0.266 37 Y C 0.631 176.658 175.900 0.211 0.000 1.093 37 Y CA -0.787 57.329 58.100 0.027 0.000 1.246 37 Y CB 0.684 39.178 38.460 0.057 0.000 1.262 37 Y HN -0.158 nan 8.280 nan 0.000 0.518 38 c N 2.403 121.293 118.600 0.483 0.000 2.464 38 c HA 0.704 5.274 4.570 0.000 0.000 0.370 38 c C 0.924 175.245 174.090 0.386 0.000 1.267 38 c CA 0.157 56.711 56.329 0.375 0.000 1.781 38 c CB -0.977 41.726 42.510 0.322 0.000 2.431 38 c HN 0.659 nan 8.230 nan 0.000 0.556 39 G N 3.742 112.712 108.800 0.284 0.000 2.329 39 G HA2 0.210 4.170 3.960 0.000 0.000 0.308 39 G HA3 0.210 4.170 3.960 0.000 0.000 0.308 39 G C -1.094 173.925 174.900 0.198 0.000 1.587 39 G CA -1.003 44.225 45.100 0.214 0.000 0.978 39 G HN 0.605 nan 8.290 nan 0.000 0.685 40 I N 1.713 122.349 120.570 0.110 0.000 2.556 40 I HA 0.219 4.390 4.170 0.000 0.000 0.284 40 I C 1.345 177.518 176.117 0.093 0.000 1.114 40 I CA -0.089 61.255 61.300 0.074 0.000 1.418 40 I CB 0.641 38.645 38.000 0.007 0.000 1.394 40 I HN 0.633 nan 8.210 nan 0.000 0.552 41 L N 6.537 127.805 121.223 0.077 0.000 3.739 41 L HA -0.277 4.063 4.340 0.000 0.000 0.442 41 L C -1.023 175.935 176.870 0.146 0.000 1.241 41 L CA 0.415 55.298 54.840 0.071 0.000 0.819 41 L CB -1.917 40.160 42.059 0.030 0.000 1.679 41 L HN 0.594 nan 8.230 nan 0.000 0.889 42 Y N -0.324 119.984 120.300 0.013 0.000 2.330 42 Y HA 0.650 5.200 4.550 0.000 0.000 0.324 42 Y C -0.524 175.378 175.900 0.004 0.000 1.093 42 Y CA -0.493 57.609 58.100 0.003 0.000 1.103 42 Y CB 1.880 40.352 38.460 0.020 0.000 1.183 42 Y HN 0.047 nan 8.280 nan 0.000 0.433 43 S N 2.961 118.318 115.700 -0.573 0.000 2.579 43 S HA 0.796 5.266 4.470 0.000 0.000 0.272 43 S C -0.584 173.585 174.600 -0.719 0.000 1.141 43 S CA -0.261 57.637 58.200 -0.503 0.000 0.843 43 S CB 1.442 64.540 63.200 -0.170 0.000 1.122 43 S HN 1.137 nan 8.310 nan 0.000 0.468 44 G N 0.798 108.998 108.800 -1.000 0.000 2.476 44 G HA2 0.444 4.404 3.960 0.000 0.000 0.269 44 G HA3 0.444 4.404 3.960 0.000 0.000 0.269 44 G C 0.099 174.789 174.900 -0.349 0.000 1.195 44 G CA -0.337 44.197 45.100 -0.943 0.000 0.843 44 G HN 0.898 nan 8.290 nan 0.000 0.545 45 c N 1.567 120.035 118.600 -0.219 0.000 2.676 45 c HA 0.192 4.762 4.570 0.000 0.000 0.416 45 c C -1.633 172.478 174.090 0.035 0.000 1.299 45 c CA -0.670 55.615 56.329 -0.073 0.000 2.048 45 c CB 0.334 42.805 42.510 -0.064 0.000 2.713 45 c HN 0.499 nan 8.230 nan 0.000 0.624 46 P HA 0.150 nan 4.420 nan 0.000 0.261 46 P C 0.863 178.216 177.300 0.087 0.000 1.173 46 P CA 2.271 65.438 63.100 0.111 0.000 0.760 46 P CB 0.051 31.794 31.700 0.073 0.000 0.783 47 G N 1.873 110.735 108.800 0.104 0.000 2.225 47 G HA2 -0.226 3.735 3.960 0.000 0.000 0.254 47 G HA3 -0.226 3.735 3.960 0.000 0.000 0.254 47 G C 0.141 175.095 174.900 0.090 0.000 0.988 47 G CA -0.327 44.816 45.100 0.071 0.000 0.625 47 G HN 0.526 nan 8.290 nan 0.000 0.527 48 E N 1.440 121.718 120.200 0.130 0.000 2.351 48 E HA 0.294 4.645 4.350 0.000 0.000 0.266 48 E C 1.076 177.801 176.600 0.208 0.000 1.031 48 E CA -0.082 56.390 56.400 0.120 0.000 0.911 48 E CB 0.590 30.310 29.700 0.035 0.000 0.986 48 E HN 0.794 nan 8.360 nan 0.000 0.446 49 R N 3.721 124.297 120.500 0.127 0.000 2.490 49 R HA 0.282 4.622 4.340 0.000 0.000 0.280 49 R C -2.267 174.140 176.300 0.179 0.000 1.077 49 R CA -1.197 54.978 56.100 0.125 0.000 1.065 49 R CB -0.128 30.212 30.300 0.066 0.000 1.003 49 R HN 0.138 nan 8.270 nan 0.000 0.470 50 P HA 0.014 nan 4.420 nan 0.000 0.272 50 P C -0.062 177.316 177.300 0.130 0.000 1.230 50 P CA -0.532 62.699 63.100 0.219 0.000 0.788 50 P CB 0.815 32.588 31.700 0.122 0.000 0.949 51 c N 0.113 118.773 118.600 0.099 0.000 2.495 51 c HA 0.040 4.610 4.570 0.000 0.000 0.275 51 c C 1.058 175.282 174.090 0.224 0.000 1.392 51 c CA 0.819 57.163 56.329 0.025 0.000 1.766 51 c CB -1.269 40.995 42.510 -0.410 0.000 1.933 51 c HN 0.761 nan 8.230 nan 0.000 0.519 52 D N -2.156 118.401 120.400 0.261 0.000 2.851 52 D HA 0.326 4.966 4.640 0.000 0.000 0.339 52 D C 0.499 176.923 176.300 0.206 0.000 1.347 52 D CA 0.064 54.218 54.000 0.258 0.000 0.888 52 D CB 0.590 41.591 40.800 0.336 0.000 1.431 52 D HN -0.108 nan 8.370 nan 0.000 0.509 53 A N -0.369 122.550 122.820 0.166 0.000 1.902 53 A HA -0.069 4.252 4.320 0.000 0.000 0.217 53 A C 2.068 179.727 177.584 0.126 0.000 1.181 53 A CA 2.082 54.190 52.037 0.118 0.000 0.623 53 A CB -0.844 18.208 19.000 0.085 0.000 0.818 53 A HN 0.480 nan 8.150 nan 0.000 0.443 54 L N 0.205 121.528 121.223 0.166 0.000 2.017 54 L HA -0.152 4.188 4.340 0.000 0.000 0.208 54 L C 1.918 178.900 176.870 0.186 0.000 1.073 54 L CA 2.705 57.621 54.840 0.128 0.000 0.745 54 L CB -0.770 41.320 42.059 0.052 0.000 0.894 54 L HN 0.432 nan 8.230 nan 0.000 0.432 55 D N -0.696 119.904 120.400 0.333 0.000 2.144 55 D HA -0.158 4.482 4.640 0.000 0.000 0.199 55 D C 2.129 178.542 176.300 0.190 0.000 0.984 55 D CA 1.280 55.487 54.000 0.345 0.000 0.834 55 D CB 0.043 41.068 40.800 0.375 0.000 0.955 55 D HN 0.452 nan 8.370 nan 0.000 0.465 56 A N -0.346 122.547 122.820 0.122 0.000 1.902 56 A HA -0.187 4.133 4.320 0.000 0.000 0.217 56 A C 2.629 180.217 177.584 0.007 0.000 1.181 56 A CA 1.533 53.584 52.037 0.023 0.000 0.623 56 A CB -1.005 18.017 19.000 0.036 0.000 0.818 56 A HN 0.463 nan 8.150 nan 0.000 0.443 57 c N -1.264 117.364 118.600 0.047 0.000 2.413 57 c HA -0.180 4.390 4.570 0.000 0.000 0.276 57 c C 2.903 177.034 174.090 0.067 0.000 1.236 57 c CA 0.876 57.233 56.329 0.046 0.000 1.735 57 c CB -1.730 40.802 42.510 0.037 0.000 2.031 57 c HN 0.740 nan 8.230 nan 0.000 0.474 58 c N 0.273 118.926 118.600 0.087 0.000 2.440 58 c HA -0.164 4.406 4.570 0.000 0.000 0.278 58 c C 2.812 176.975 174.090 0.122 0.000 1.295 58 c CA 1.279 57.692 56.329 0.139 0.000 1.738 58 c CB -1.342 41.291 42.510 0.204 0.000 1.987 58 c HN 0.703 nan 8.230 nan 0.000 0.492 59 M N 0.800 120.349 119.600 -0.086 0.000 2.080 59 M HA -0.158 4.322 4.480 0.000 0.000 0.260 59 M C 2.101 178.369 176.300 -0.053 0.000 1.068 59 M CA 2.048 57.070 55.300 -0.463 0.000 1.109 59 M CB -0.250 31.749 32.600 -1.001 0.000 1.342 59 M HN 0.246 nan 8.290 nan 0.000 0.405 60 V N 0.137 120.049 119.914 -0.003 0.000 2.295 60 V HA -0.321 3.799 4.120 0.000 0.000 0.246 60 V C 2.632 178.804 176.094 0.129 0.000 1.049 60 V CA 2.316 64.654 62.300 0.064 0.000 1.024 60 V CB -1.363 30.486 31.823 0.043 0.000 0.648 60 V HN 0.627 nan 8.190 nan 0.000 0.447 61 H N 0.223 119.324 119.070 0.052 0.000 2.319 61 H HA -0.195 4.361 4.556 0.000 0.000 0.299 61 H C 2.154 177.528 175.328 0.077 0.000 1.092 61 H CA 2.224 58.311 56.048 0.065 0.000 1.302 61 H CB -0.084 29.714 29.762 0.060 0.000 1.373 61 H HN 0.411 nan 8.280 nan 0.000 0.497 62 D N -0.056 120.418 120.400 0.123 0.000 2.104 62 D HA -0.149 4.491 4.640 0.000 0.000 0.194 62 D C 2.317 178.564 176.300 -0.089 0.000 0.994 62 D CA 1.129 55.142 54.000 0.020 0.000 0.830 62 D CB -0.573 40.260 40.800 0.055 0.000 0.959 62 D HN 0.564 nan 8.370 nan 0.000 0.452 63 H N -0.418 118.661 119.070 0.014 0.000 2.353 63 H HA -0.078 4.478 4.556 0.000 0.000 0.300 63 H C 2.438 177.771 175.328 0.009 0.000 1.090 63 H CA 0.978 57.031 56.048 0.008 0.000 1.327 63 H CB -0.624 29.133 29.762 -0.008 0.000 1.383 63 H HN 0.241 nan 8.280 nan 0.000 0.508 64 c N 0.728 119.393 118.600 0.108 0.000 2.413 64 c HA -0.116 4.454 4.570 0.000 0.000 0.276 64 c C 2.961 177.131 174.090 0.133 0.000 1.236 64 c CA 0.914 57.314 56.329 0.119 0.000 1.735 64 c CB -1.154 41.371 42.510 0.025 0.000 2.031 64 c HN 0.266 nan 8.230 nan 0.000 0.474 65 V N 0.694 120.573 119.914 -0.059 0.000 2.343 65 V HA -0.198 3.922 4.120 0.000 0.000 0.247 65 V C 2.186 178.311 176.094 0.051 0.000 1.051 65 V CA 2.620 64.900 62.300 -0.033 0.000 1.036 65 V CB -0.886 30.873 31.823 -0.107 0.000 0.654 65 V HN 0.610 nan 8.190 nan 0.000 0.451 66 D N 0.524 120.941 120.400 0.027 0.000 2.149 66 D HA -0.182 4.458 4.640 0.000 0.000 0.198 66 D C 2.072 178.388 176.300 0.026 0.000 0.990 66 D CA 1.856 55.871 54.000 0.025 0.000 0.839 66 D CB -0.063 40.738 40.800 0.001 0.000 0.948 66 D HN 0.575 nan 8.370 nan 0.000 0.460 67 T N -3.746 110.822 114.554 0.024 0.000 3.129 67 T HA 0.044 4.395 4.350 0.000 0.000 0.251 67 T C 0.320 174.870 174.700 -0.250 0.000 1.117 67 T CA 0.122 62.170 62.100 -0.087 0.000 1.034 67 T CB -0.295 68.510 68.868 -0.106 0.000 0.968 67 T HN 0.164 nan 8.240 nan 0.000 0.526 68 H N 1.532 120.595 119.070 -0.012 0.000 2.474 68 H HA 0.443 4.999 4.556 0.000 0.000 0.250 68 H C 0.295 175.612 175.328 -0.017 0.000 1.307 68 H CA -0.753 55.284 56.048 -0.019 0.000 1.058 68 H CB -0.296 29.449 29.762 -0.028 0.000 1.693 68 H HN 0.175 nan 8.280 nan 0.000 0.552 69 N N 2.060 120.787 118.700 0.044 0.000 2.727 69 N HA -0.228 4.512 4.740 0.000 0.000 0.249 69 N C -0.797 174.740 175.510 0.046 0.000 1.048 69 N CA 1.089 54.159 53.050 0.033 0.000 0.714 69 N CB -0.993 37.508 38.487 0.023 0.000 0.959 69 N HN 0.590 nan 8.380 nan 0.000 0.544 70 D N -1.410 119.026 120.400 0.059 0.000 2.882 70 D HA -0.236 4.404 4.640 0.000 0.000 0.229 70 D C -0.480 175.877 176.300 0.094 0.000 1.167 70 D CA 1.393 55.443 54.000 0.083 0.000 0.759 70 D CB -1.059 39.794 40.800 0.089 0.000 1.088 70 D HN 0.690 nan 8.370 nan 0.000 0.425 71 D N 0.172 120.594 120.400 0.036 0.000 2.435 71 D HA 0.042 4.682 4.640 0.000 0.000 0.230 71 D C 1.347 177.600 176.300 -0.077 0.000 1.215 71 D CA -0.454 53.499 54.000 -0.078 0.000 0.947 71 D CB -0.335 40.434 40.800 -0.053 0.000 1.048 71 D HN 0.389 nan 8.370 nan 0.000 0.512 72 Y N 1.649 121.964 120.300 0.024 0.000 2.639 72 Y HA 0.085 4.635 4.550 0.000 0.000 0.297 72 Y C 1.048 176.983 175.900 0.059 0.000 1.151 72 Y CA 0.339 58.463 58.100 0.041 0.000 1.335 72 Y CB -0.365 38.135 38.460 0.066 0.000 0.994 72 Y HN 0.270 nan 8.280 nan 0.000 0.548 73 L N 0.900 121.964 121.223 -0.264 0.000 2.667 73 L HA 0.100 4.440 4.340 0.000 0.000 0.232 73 L C 0.753 177.595 176.870 -0.047 0.000 1.138 73 L CA -0.205 54.554 54.840 -0.134 0.000 0.921 73 L CB -0.324 41.581 42.059 -0.258 0.000 1.180 73 L HN 0.231 nan 8.230 nan 0.000 0.487 74 N N 1.442 120.115 118.700 -0.046 0.000 2.411 74 N HA -0.084 4.657 4.740 0.000 0.000 0.265 74 N C 1.291 176.791 175.510 -0.015 0.000 1.266 74 N CA 0.705 53.726 53.050 -0.048 0.000 0.889 74 N CB 1.324 39.700 38.487 -0.185 0.000 1.069 74 N HN 0.207 nan 8.380 nan 0.000 0.476 75 T N 2.190 116.766 114.554 0.036 0.000 2.821 75 T HA -0.124 4.226 4.350 0.000 0.000 0.267 75 T C 2.116 176.819 174.700 0.004 0.000 1.046 75 T CA 0.888 63.014 62.100 0.044 0.000 1.139 75 T CB -0.024 68.896 68.868 0.086 0.000 0.871 75 T HN 0.508 nan 8.240 nan 0.000 0.454 76 M N 0.701 120.270 119.600 -0.052 0.000 2.065 76 M HA -0.066 4.415 4.480 0.000 0.000 0.259 76 M C 2.808 179.087 176.300 -0.036 0.000 1.069 76 M CA 1.720 56.985 55.300 -0.058 0.000 1.110 76 M CB -0.877 31.657 32.600 -0.110 0.000 1.328 76 M HN 0.417 nan 8.290 nan 0.000 0.405 77 c N 0.593 119.144 118.600 -0.081 0.000 2.398 77 c HA -0.159 4.411 4.570 0.000 0.000 0.276 77 c C 2.484 176.671 174.090 0.162 0.000 1.222 77 c CA 0.973 57.297 56.329 -0.009 0.000 1.746 77 c CB -1.545 40.886 42.510 -0.131 0.000 2.039 77 c HN 0.580 nan 8.230 nan 0.000 0.470 78 N N 0.578 119.366 118.700 0.147 0.000 2.171 78 N HA -0.088 4.652 4.740 0.000 0.000 0.184 78 N C 1.692 177.258 175.510 0.092 0.000 1.021 78 N CA 1.076 54.227 53.050 0.167 0.000 0.854 78 N CB -0.485 38.089 38.487 0.144 0.000 0.994 78 N HN 0.649 nan 8.380 nan 0.000 0.426 79 E N 0.811 121.049 120.200 0.065 0.000 2.110 79 E HA -0.091 4.259 4.350 0.000 0.000 0.193 79 E C 1.332 177.958 176.600 0.043 0.000 0.988 79 E CA 0.690 57.118 56.400 0.046 0.000 0.804 79 E CB -0.042 29.679 29.700 0.035 0.000 0.745 79 E HN 0.321 nan 8.360 nan 0.000 0.458 80 N N 0.965 119.695 118.700 0.050 0.000 2.166 80 N HA -0.146 4.594 4.740 0.000 0.000 0.186 80 N C 1.830 177.373 175.510 0.055 0.000 1.019 80 N CA 0.611 53.690 53.050 0.049 0.000 0.856 80 N CB -0.316 38.201 38.487 0.050 0.000 0.993 80 N HN 0.097 nan 8.380 nan 0.000 0.426 81 L N 1.351 122.621 121.223 0.078 0.000 2.046 81 L HA -0.029 4.311 4.340 0.000 0.000 0.208 81 L C 1.996 178.873 176.870 0.011 0.000 1.077 81 L CA 1.264 56.131 54.840 0.045 0.000 0.747 81 L CB -0.774 41.288 42.059 0.005 0.000 0.896 81 L HN 0.115 nan 8.230 nan 0.000 0.432 82 L N -1.153 120.078 121.223 0.014 0.000 2.013 82 L HA -0.271 4.069 4.340 0.000 0.000 0.212 82 L C 2.729 179.604 176.870 0.009 0.000 1.073 82 L CA 1.801 56.645 54.840 0.006 0.000 0.753 82 L CB -0.992 41.076 42.059 0.015 0.000 0.890 82 L HN 0.425 nan 8.230 nan 0.000 0.432 83 S N -1.053 114.657 115.700 0.016 0.000 2.370 83 S HA -0.262 4.208 4.470 0.000 0.000 0.226 83 S C 2.229 176.838 174.600 0.014 0.000 1.033 83 S CA 1.634 59.843 58.200 0.015 0.000 1.011 83 S CB -0.459 62.752 63.200 0.019 0.000 0.852 83 S HN 0.567 nan 8.310 nan 0.000 0.457 84 c N 0.851 119.462 118.600 0.017 0.000 2.453 84 c HA 0.081 4.652 4.570 0.000 0.000 0.277 84 c C 2.464 176.561 174.090 0.011 0.000 1.262 84 c CA 0.819 57.159 56.329 0.018 0.000 1.718 84 c CB -1.610 40.916 42.510 0.025 0.000 2.031 84 c HN 0.724 nan 8.230 nan 0.000 0.480 85 I N 1.079 121.650 120.570 0.002 0.000 2.194 85 I HA -0.212 3.958 4.170 0.000 0.000 0.246 85 I C 1.934 178.047 176.117 -0.006 0.000 1.093 85 I CA 1.963 63.257 61.300 -0.010 0.000 1.355 85 I CB -0.559 37.425 38.000 -0.026 0.000 1.046 85 I HN 0.369 nan 8.210 nan 0.000 0.413 86 D N 0.578 120.976 120.400 -0.002 0.000 2.309 86 D HA -0.122 4.518 4.640 0.000 0.000 0.212 86 D C 1.693 177.995 176.300 0.004 0.000 0.968 86 D CA 1.010 55.010 54.000 -0.001 0.000 0.882 86 D CB -0.120 40.681 40.800 0.002 0.000 0.918 86 D HN 0.355 nan 8.370 nan 0.000 0.503 87 R N -0.314 120.190 120.500 0.007 0.000 2.543 87 R HA 0.207 4.547 4.340 0.000 0.000 0.323 87 R C -0.210 176.100 176.300 0.015 0.000 1.002 87 R CA -0.192 55.914 56.100 0.011 0.000 1.106 87 R CB 1.282 31.590 30.300 0.012 0.000 1.280 87 R HN -0.094 nan 8.270 nan 0.000 0.549 88 V N 2.007 121.930 119.914 0.015 0.000 2.529 88 V HA 0.104 4.224 4.120 0.000 0.000 0.292 88 V C 0.355 176.464 176.094 0.026 0.000 1.028 88 V CA 0.445 62.760 62.300 0.024 0.000 1.074 88 V CB 1.005 32.840 31.823 0.021 0.000 0.958 88 V HN 0.452 nan 8.190 nan 0.000 0.481 89 S N 3.301 119.021 115.700 0.034 0.000 2.656 89 S HA 0.956 5.426 4.470 0.000 0.000 0.273 89 S C -0.269 174.355 174.600 0.040 0.000 1.168 89 S CA -0.073 58.146 58.200 0.031 0.000 0.817 89 S CB 1.726 64.940 63.200 0.023 0.000 1.146 89 S HN 2.165 nan 8.310 nan 0.000 0.475 90 G N 0.055 108.875 108.800 0.033 0.000 2.631 90 G HA2 0.452 4.412 3.960 0.000 0.000 0.504 90 G HA3 0.452 4.412 3.960 0.000 0.000 0.504 90 G C 0.047 174.970 174.900 0.038 0.000 1.306 90 G CA -0.139 44.982 45.100 0.036 0.000 0.897 90 G HN 2.006 nan 8.290 nan 0.000 0.520 91 A N -0.400 122.442 122.820 0.037 0.000 2.483 91 A HA 0.704 5.024 4.320 0.000 0.000 0.238 91 A C 1.013 178.626 177.584 0.047 0.000 1.070 91 A CA 1.703 53.759 52.037 0.031 0.000 0.770 91 A CB 0.606 19.625 19.000 0.030 0.000 1.008 91 A HN 2.111 nan 8.150 nan 0.000 0.497 92 T N 0.182 114.741 114.554 0.007 0.000 2.910 92 T HA 0.616 4.966 4.350 0.000 0.000 0.279 92 T C -0.041 174.645 174.700 -0.023 0.000 0.989 92 T CA -0.501 61.589 62.100 -0.018 0.000 0.968 92 T CB 0.045 68.817 68.868 -0.160 0.000 1.135 92 T HN 0.711 nan 8.240 nan 0.000 0.562 93 F N 1.416 121.363 119.950 -0.006 0.000 2.418 93 F HA 0.584 5.111 4.527 0.000 0.000 0.341 93 F C -2.153 173.630 175.800 -0.028 0.000 1.120 93 F CA -2.835 55.152 58.000 -0.022 0.000 1.232 93 F CB -1.061 37.913 39.000 -0.044 0.000 1.175 93 F HN 0.229 nan 8.300 nan 0.000 0.569 94 P HA 0.164 nan 4.420 nan 0.000 0.265 94 P C 0.689 178.040 177.300 0.084 0.000 1.193 94 P CA 0.841 63.972 63.100 0.052 0.000 0.765 94 P CB 0.854 32.593 31.700 0.065 0.000 0.823 95 G N 1.780 110.578 108.800 -0.004 0.000 2.143 95 G HA2 -0.258 3.702 3.960 0.000 0.000 0.249 95 G HA3 -0.258 3.702 3.960 0.000 0.000 0.249 95 G C 0.349 175.236 174.900 -0.021 0.000 0.981 95 G CA -0.150 44.959 45.100 0.014 0.000 0.665 95 G HN 0.749 nan 8.290 nan 0.000 0.528 96 N N 0.656 119.196 118.700 -0.266 0.000 2.416 96 N HA 0.230 4.970 4.740 0.000 0.000 0.265 96 N C 1.450 176.824 175.510 -0.227 0.000 1.195 96 N CA -0.106 52.639 53.050 -0.509 0.000 0.943 96 N CB 0.536 38.302 38.487 -1.202 0.000 1.115 96 N HN 0.195 nan 8.380 nan 0.000 0.481 97 K N 1.709 122.047 120.400 -0.104 0.000 2.459 97 K HA 0.091 4.411 4.320 0.000 0.000 0.193 97 K C 0.182 176.762 176.600 -0.033 0.000 1.030 97 K CA 0.074 56.326 56.287 -0.059 0.000 1.026 97 K CB -0.295 32.180 32.500 -0.042 0.000 0.809 97 K HN 0.462 nan 8.250 nan 0.000 0.504 98 c N 1.846 120.440 118.600 -0.010 0.000 2.398 98 c HA 0.257 4.827 4.570 0.000 0.000 0.364 98 c C 0.860 174.982 174.090 0.053 0.000 1.219 98 c CA -1.316 55.059 56.329 0.077 0.000 2.312 98 c CB 0.464 43.135 42.510 0.267 0.000 2.428 98 c HN 0.375 nan 8.230 nan 0.000 0.564 99 N N 1.289 120.018 118.700 0.050 0.000 2.430 99 N HA 0.094 4.834 4.740 0.000 0.000 0.265 99 N C 0.881 176.422 175.510 0.051 0.000 1.100 99 N CA 0.014 53.082 53.050 0.031 0.000 0.961 99 N CB 1.210 39.704 38.487 0.012 0.000 1.075 99 N HN 0.490 nan 8.380 nan 0.000 0.478 100 V N 4.413 124.360 119.914 0.054 0.000 2.255 100 V HA -0.202 3.919 4.120 0.000 0.000 0.247 100 V C 2.423 178.505 176.094 -0.021 0.000 1.051 100 V CA 2.329 64.658 62.300 0.048 0.000 1.018 100 V CB -1.087 30.775 31.823 0.066 0.000 0.641 100 V HN 0.827 nan 8.190 nan 0.000 0.445 101 G N -1.225 107.569 108.800 -0.010 0.000 2.446 101 G HA2 -0.355 3.605 3.960 0.000 0.000 0.217 101 G HA3 -0.355 3.605 3.960 0.000 0.000 0.217 101 G C 1.572 176.455 174.900 -0.028 0.000 1.168 101 G CA 1.114 46.202 45.100 -0.020 0.000 0.771 101 G HN 0.557 nan 8.290 nan 0.000 0.551 102 Q N -0.332 119.457 119.800 -0.018 0.000 2.050 102 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 102 Q C 2.617 178.598 176.000 -0.031 0.000 0.980 102 Q CA 1.922 57.715 55.803 -0.017 0.000 0.840 102 Q CB -0.308 28.429 28.738 -0.003 0.000 0.898 102 Q HN 0.419 nan 8.270 nan 0.000 0.424 103 T N 0.731 115.257 114.554 -0.047 0.000 2.746 103 T HA -0.113 4.237 4.350 0.000 0.000 0.267 103 T C 1.794 176.409 174.700 -0.141 0.000 1.039 103 T CA 1.216 63.260 62.100 -0.094 0.000 1.142 103 T CB -0.401 68.376 68.868 -0.153 0.000 0.866 103 T HN 0.481 nan 8.240 nan 0.000 0.444 104 A N 0.946 123.676 122.820 -0.151 0.000 1.908 104 A HA -0.110 4.210 4.320 0.000 0.000 0.218 104 A C 2.565 180.103 177.584 -0.077 0.000 1.181 104 A CA 2.121 54.082 52.037 -0.126 0.000 0.627 104 A CB -1.031 17.911 19.000 -0.097 0.000 0.818 104 A HN 0.450 nan 8.150 nan 0.000 0.445 105 S N -0.794 114.873 115.700 -0.056 0.000 2.383 105 S HA -0.107 4.363 4.470 0.000 0.000 0.227 105 S C 1.898 176.477 174.600 -0.035 0.000 1.026 105 S CA 1.457 59.635 58.200 -0.038 0.000 0.981 105 S CB -0.460 62.724 63.200 -0.027 0.000 0.818 105 S HN 0.302 nan 8.310 nan 0.000 0.472 106 V N 1.969 121.861 119.914 -0.036 0.000 2.295 106 V HA -0.162 3.958 4.120 0.000 0.000 0.246 106 V C 2.216 178.290 176.094 -0.033 0.000 1.049 106 V CA 1.968 64.252 62.300 -0.027 0.000 1.024 106 V CB -0.634 31.179 31.823 -0.016 0.000 0.648 106 V HN 0.499 nan 8.190 nan 0.000 0.447 107 I N -0.551 119.989 120.570 -0.051 0.000 2.179 107 I HA -0.246 3.924 4.170 0.000 0.000 0.242 107 I C 2.751 178.837 176.117 -0.052 0.000 1.088 107 I CA 1.663 62.929 61.300 -0.057 0.000 1.357 107 I CB -0.481 37.470 38.000 -0.082 0.000 1.051 107 I HN 0.170 nan 8.210 nan 0.000 0.409 108 R N 0.999 121.470 120.500 -0.048 0.000 2.103 108 R HA -0.184 4.156 4.340 0.000 0.000 0.242 108 R C 2.351 178.638 176.300 -0.023 0.000 1.142 108 R CA 1.782 57.861 56.100 -0.036 0.000 0.960 108 R CB -0.675 29.607 30.300 -0.031 0.000 0.858 108 R HN 0.484 nan 8.270 nan 0.000 0.439 109 G N 0.022 108.809 108.800 -0.022 0.000 2.491 109 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 109 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 109 G C 1.408 176.305 174.900 -0.006 0.000 1.180 109 G CA 1.189 46.280 45.100 -0.015 0.000 0.774 109 G HN 0.250 nan 8.290 nan 0.000 0.562 110 V N 1.562 121.471 119.914 -0.008 0.000 2.343 110 V HA -0.144 3.976 4.120 0.000 0.000 0.247 110 V C 2.797 178.902 176.094 0.019 0.000 1.051 110 V CA 1.239 63.542 62.300 0.005 0.000 1.036 110 V CB -0.387 31.434 31.823 -0.003 0.000 0.654 110 V HN 0.286 nan 8.190 nan 0.000 0.451 111 I N 0.231 120.799 120.570 -0.003 0.000 2.315 111 I HA -0.173 3.997 4.170 0.000 0.000 0.248 111 I C 2.481 178.621 176.117 0.039 0.000 1.117 111 I CA 1.339 62.643 61.300 0.007 0.000 1.404 111 I CB -1.373 36.601 38.000 -0.044 0.000 1.071 111 I HN 0.443 nan 8.210 nan 0.000 0.419 112 E N 0.620 120.837 120.200 0.028 0.000 2.085 112 E HA -0.194 4.157 4.350 0.000 0.000 0.194 112 E C 2.103 178.750 176.600 0.079 0.000 0.994 112 E CA 2.085 58.511 56.400 0.043 0.000 0.801 112 E CB -0.190 29.519 29.700 0.015 0.000 0.743 112 E HN 0.432 nan 8.360 nan 0.000 0.453 113 T N 0.627 115.223 114.554 0.069 0.000 2.821 113 T HA -0.122 4.228 4.350 0.000 0.000 0.267 113 T C 1.958 176.748 174.700 0.151 0.000 1.046 113 T CA 1.081 63.246 62.100 0.107 0.000 1.139 113 T CB -0.193 68.716 68.868 0.069 0.000 0.871 113 T HN 0.260 nan 8.240 nan 0.000 0.454 114 A N 1.035 123.927 122.820 0.120 0.000 1.898 114 A HA -0.027 4.294 4.320 0.000 0.000 0.216 114 A C 2.575 180.217 177.584 0.098 0.000 1.181 114 A CA 1.193 53.306 52.037 0.127 0.000 0.620 114 A CB -1.007 18.083 19.000 0.150 0.000 0.819 114 A HN 0.342 nan 8.150 nan 0.000 0.442 115 V N -1.139 118.836 119.914 0.103 0.000 2.287 115 V HA -0.267 3.853 4.120 0.000 0.000 0.248 115 V C 2.286 178.430 176.094 0.083 0.000 1.053 115 V CA 2.300 64.652 62.300 0.086 0.000 1.027 115 V CB -0.941 30.937 31.823 0.091 0.000 0.646 115 V HN 0.645 nan 8.190 nan 0.000 0.447 116 F N 1.362 121.308 119.950 -0.007 0.000 2.102 116 F HA -0.150 4.377 4.527 0.000 0.000 0.298 116 F C 2.283 178.058 175.800 -0.042 0.000 1.105 116 F CA 1.509 59.498 58.000 -0.018 0.000 1.239 116 F CB -0.619 38.374 39.000 -0.010 0.000 0.991 116 F HN 0.069 nan 8.300 nan 0.000 0.474 117 A N 0.313 123.113 122.820 -0.034 0.000 1.908 117 A HA -0.069 4.251 4.320 0.000 0.000 0.218 117 A C 2.501 179.918 177.584 -0.279 0.000 1.181 117 A CA 1.769 53.719 52.037 -0.146 0.000 0.627 117 A CB -1.827 17.181 19.000 0.015 0.000 0.818 117 A HN 0.526 nan 8.150 nan 0.000 0.445 118 G N -0.443 108.212 108.800 -0.241 0.000 2.421 118 G HA2 -0.238 3.723 3.960 0.000 0.000 0.216 118 G HA3 -0.238 3.723 3.960 0.000 0.000 0.216 118 G C 1.687 176.196 174.900 -0.653 0.000 1.171 118 G CA 1.104 45.961 45.100 -0.405 0.000 0.775 118 G HN 0.562 nan 8.290 nan 0.000 0.543 119 K N -0.306 119.884 120.400 -0.351 0.000 2.097 119 K HA -0.010 4.310 4.320 0.000 0.000 0.206 119 K C 2.409 178.805 176.600 -0.341 0.000 1.049 119 K CA 0.696 56.832 56.287 -0.252 0.000 0.933 119 K CB -0.167 32.240 32.500 -0.155 0.000 0.717 119 K HN 0.179 nan 8.250 nan 0.000 0.442 120 I N 1.335 121.603 120.570 -0.504 0.000 2.179 120 I HA -0.244 3.927 4.170 0.000 0.000 0.242 120 I C 2.116 178.054 176.117 -0.299 0.000 1.088 120 I CA 1.523 62.553 61.300 -0.451 0.000 1.357 120 I CB -0.810 36.827 38.000 -0.606 0.000 1.051 120 I HN 0.183 nan 8.210 nan 0.000 0.409 121 L N -0.741 120.267 121.223 -0.358 0.000 2.275 121 L HA -0.185 4.155 4.340 0.000 0.000 0.215 121 L C 2.313 179.082 176.870 -0.168 0.000 1.119 121 L CA 0.973 55.651 54.840 -0.269 0.000 0.790 121 L CB -0.680 41.204 42.059 -0.292 0.000 0.919 121 L HN 0.365 nan 8.230 nan 0.000 0.443 122 H N -0.942 118.069 119.070 -0.098 0.000 2.465 122 H HA 0.016 4.572 4.556 0.000 0.000 0.289 122 H C 1.943 177.232 175.328 -0.065 0.000 1.022 122 H CA 0.272 56.276 56.048 -0.074 0.000 1.340 122 H CB 0.312 30.031 29.762 -0.071 0.000 1.437 122 H HN 0.137 nan 8.280 nan 0.000 0.539 123 K N 0.668 121.077 120.400 0.015 0.000 2.283 123 K HA -0.074 4.246 4.320 0.000 0.000 0.202 123 K C 2.117 178.707 176.600 -0.016 0.000 1.048 123 K CA 0.595 56.876 56.287 -0.010 0.000 0.948 123 K CB 0.236 32.709 32.500 -0.046 0.000 0.742 123 K HN 0.182 nan 8.250 nan 0.000 0.458 124 R N 0.526 121.010 120.500 -0.028 0.000 2.105 124 R HA -0.014 4.326 4.340 0.000 0.000 0.214 124 R C 0.093 176.390 176.300 -0.005 0.000 1.091 124 R CA 0.797 56.884 56.100 -0.022 0.000 1.007 124 R CB 0.442 30.720 30.300 -0.037 0.000 0.912 124 R HN 0.082 nan 8.270 nan 0.000 0.450 125 D N 0.000 120.405 120.400 0.008 0.000 6.856 125 D HA 0.000 4.640 4.640 0.000 0.000 0.175 125 D CA 0.000 54.011 54.000 0.018 0.000 0.868 125 D CB 0.000 40.816 40.800 0.026 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683