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 1hxr_1_B DATA FIRST_RESID 9 DATA SEQUENCE ELVSAEGRNR KAVLCQRCGS RVLQPGTALF SRRQLFLPSM RKKPDLVDGS DATA SEQUENCE NPDGDVLEEH WLVNDMFIFE NVGFTKDVGN VKFLVCADCE IGPIGWHCLD DATA SEQUENCE DKNSFYVALE RVSHE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.589 176.600 -0.019 0.000 1.382 9 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 9 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 10 L N 0.768 121.982 121.223 -0.016 0.000 2.672 10 L HA 0.414 4.797 4.340 0.073 0.000 0.236 10 L C 0.036 177.017 176.870 0.186 0.000 1.092 10 L CA 0.295 55.169 54.840 0.058 0.000 0.887 10 L CB 1.896 43.968 42.059 0.022 0.000 1.168 10 L HN 0.210 nan 8.230 nan 0.000 0.502 11 V N 0.190 120.164 119.914 0.100 0.000 2.459 11 V HA 0.309 4.473 4.120 0.073 0.000 0.295 11 V C 0.443 176.573 176.094 0.061 0.000 1.029 11 V CA -0.747 61.637 62.300 0.141 0.000 0.874 11 V CB 1.554 33.378 31.823 0.001 0.000 0.985 11 V HN 0.271 nan 8.190 nan 0.000 0.438 12 S N 4.142 119.885 115.700 0.073 0.000 2.634 12 S HA 0.519 5.033 4.470 0.073 0.000 0.261 12 S C 1.481 176.104 174.600 0.039 0.000 1.271 12 S CA 0.140 58.363 58.200 0.038 0.000 0.985 12 S CB 1.375 64.591 63.200 0.027 0.000 0.968 12 S HN 1.114 nan 8.310 nan 0.000 0.568 13 A N 0.538 123.373 122.820 0.025 0.000 1.940 13 A HA 0.076 4.440 4.320 0.073 0.000 0.219 13 A C 2.225 179.832 177.584 0.037 0.000 1.176 13 A CA 1.905 53.956 52.037 0.024 0.000 0.631 13 A CB -1.878 17.132 19.000 0.016 0.000 0.814 13 A HN 1.245 nan 8.150 nan 0.000 0.446 14 E N -1.152 119.073 120.200 0.042 0.000 2.494 14 E HA 0.348 4.742 4.350 0.073 0.000 0.193 14 E C 1.459 178.108 176.600 0.081 0.000 1.074 14 E CA 1.006 57.437 56.400 0.051 0.000 0.867 14 E CB -1.469 28.254 29.700 0.039 0.000 0.924 14 E HN 1.985 nan 8.360 nan 0.000 0.502 15 G N -1.772 107.090 108.800 0.102 0.000 2.147 15 G HA2 0.029 4.032 3.960 0.073 0.000 0.244 15 G HA3 0.029 4.032 3.960 0.073 0.000 0.244 15 G C 0.583 175.627 174.900 0.239 0.000 1.005 15 G CA 1.164 46.365 45.100 0.170 0.000 0.713 15 G HN 1.301 nan 8.290 nan 0.000 0.515 16 R N -0.112 120.491 120.500 0.172 0.000 2.782 16 R HA 0.787 5.171 4.340 0.073 0.000 0.258 16 R C 0.530 176.873 176.300 0.072 0.000 1.055 16 R CA -0.117 56.067 56.100 0.140 0.000 1.065 16 R CB 0.153 30.475 30.300 0.037 0.000 1.172 16 R HN 0.982 nan 8.270 nan 0.000 0.510 17 N N 1.255 119.813 118.700 -0.238 0.000 2.431 17 N HA 0.002 4.786 4.740 0.073 0.000 0.265 17 N C 0.055 175.400 175.510 -0.274 0.000 1.184 17 N CA -0.210 52.452 53.050 -0.646 0.000 0.943 17 N CB 1.236 38.854 38.487 -1.449 0.000 1.080 17 N HN 0.717 nan 8.380 nan 0.000 0.477 18 R N 1.447 121.872 120.500 -0.125 0.000 2.115 18 R HA 0.017 4.400 4.340 0.073 0.000 0.226 18 R C 0.250 176.510 176.300 -0.068 0.000 1.100 18 R CA 1.038 57.101 56.100 -0.061 0.000 0.980 18 R CB 0.125 30.418 30.300 -0.012 0.000 0.875 18 R HN 0.602 nan 8.270 nan 0.000 0.445 19 K N -0.100 120.262 120.400 -0.064 0.000 2.295 19 K HA 0.481 4.845 4.320 0.073 0.000 0.239 19 K C -0.821 175.740 176.600 -0.066 0.000 0.991 19 K CA -0.738 55.537 56.287 -0.020 0.000 0.845 19 K CB 1.870 34.417 32.500 0.078 0.000 1.197 19 K HN -0.056 nan 8.250 nan 0.000 0.441 20 A N 1.043 123.833 122.820 -0.049 0.000 2.407 20 A HA 0.307 4.671 4.320 0.073 0.000 0.248 20 A C -0.221 177.310 177.584 -0.089 0.000 1.082 20 A CA -0.376 51.611 52.037 -0.084 0.000 0.785 20 A CB 0.249 19.213 19.000 -0.060 0.000 1.020 20 A HN 0.367 nan 8.150 nan 0.000 0.489 21 V N 3.545 123.377 119.914 -0.135 0.000 2.398 21 V HA 0.463 4.627 4.120 0.073 0.000 0.286 21 V C 0.025 176.055 176.094 -0.107 0.000 1.026 21 V CA -0.140 62.055 62.300 -0.176 0.000 0.868 21 V CB 0.638 32.382 31.823 -0.132 0.000 0.982 21 V HN 0.720 nan 8.190 nan 0.000 0.443 22 L N 3.351 124.502 121.223 -0.120 0.000 2.309 22 L HA 0.612 4.996 4.340 0.073 0.000 0.261 22 L C -0.036 176.801 176.870 -0.054 0.000 1.021 22 L CA -0.626 54.174 54.840 -0.067 0.000 0.823 22 L CB 1.956 43.985 42.059 -0.050 0.000 1.366 22 L HN 0.674 nan 8.230 nan 0.000 0.423 23 C N 0.644 119.922 119.300 -0.037 0.000 2.585 23 C HA 0.116 4.619 4.460 0.073 0.000 0.406 23 C C 1.571 176.548 174.990 -0.021 0.000 1.312 23 C CA -0.225 58.776 59.018 -0.028 0.000 1.924 23 C CB 0.333 28.055 27.740 -0.030 0.000 2.578 23 C HN 0.910 nan 8.230 nan 0.000 0.580 24 Q N 2.547 122.339 119.800 -0.013 0.000 2.170 24 Q HA -0.110 4.273 4.340 0.073 0.000 0.203 24 Q C 2.018 178.014 176.000 -0.005 0.000 0.976 24 Q CA 1.474 57.274 55.803 -0.004 0.000 0.858 24 Q CB 0.030 28.770 28.738 0.005 0.000 0.907 24 Q HN 0.705 nan 8.270 nan 0.000 0.433 25 R N -0.044 120.450 120.500 -0.010 0.000 2.062 25 R HA -0.037 4.347 4.340 0.073 0.000 0.226 25 R C 2.282 178.576 176.300 -0.011 0.000 1.125 25 R CA 1.513 57.607 56.100 -0.010 0.000 0.966 25 R CB -0.699 29.593 30.300 -0.013 0.000 0.861 25 R HN 0.468 nan 8.270 nan 0.000 0.433 26 C N -2.944 116.347 119.300 -0.014 0.000 3.559 26 C HA 0.566 5.070 4.460 0.073 0.000 0.314 26 C C 1.417 176.398 174.990 -0.015 0.000 1.419 26 C CA 0.112 59.122 59.018 -0.014 0.000 1.775 26 C CB 0.318 28.048 27.740 -0.017 0.000 2.430 26 C HN 0.617 nan 8.230 nan 0.000 0.686 27 G N 1.708 110.497 108.800 -0.017 0.000 2.143 27 G HA2 -0.227 3.777 3.960 0.073 0.000 0.249 27 G HA3 -0.227 3.777 3.960 0.073 0.000 0.249 27 G C 0.166 175.052 174.900 -0.024 0.000 0.981 27 G CA 0.629 45.717 45.100 -0.019 0.000 0.665 27 G HN 1.260 nan 8.290 nan 0.000 0.528 28 S N -0.394 115.290 115.700 -0.027 0.000 2.546 28 S HA 0.315 4.828 4.470 0.073 0.000 0.290 28 S C 0.950 175.529 174.600 -0.034 0.000 1.290 28 S CA 0.174 58.355 58.200 -0.031 0.000 1.069 28 S CB 0.461 63.638 63.200 -0.037 0.000 0.846 28 S HN 0.737 nan 8.310 nan 0.000 0.495 29 R N 4.383 124.863 120.500 -0.033 0.000 2.343 29 R HA 0.247 4.631 4.340 0.073 0.000 0.326 29 R C 0.567 176.851 176.300 -0.026 0.000 1.055 29 R CA 0.195 56.275 56.100 -0.034 0.000 0.961 29 R CB -0.279 29.998 30.300 -0.037 0.000 0.978 29 R HN 0.569 nan 8.270 nan 0.000 0.443 30 V N 4.747 124.654 119.914 -0.013 0.000 2.492 30 V HA 0.168 4.332 4.120 0.073 0.000 0.241 30 V C 0.732 176.879 176.094 0.089 0.000 1.041 30 V CA 0.780 63.106 62.300 0.043 0.000 1.057 30 V CB -0.277 31.580 31.823 0.056 0.000 0.711 30 V HN 0.561 nan 8.190 nan 0.000 0.468 31 L N 0.029 121.251 121.223 -0.000 0.000 2.434 31 L HA 0.499 4.883 4.340 0.073 0.000 0.260 31 L C -0.869 175.929 176.870 -0.120 0.000 0.983 31 L CA -0.629 54.165 54.840 -0.076 0.000 0.820 31 L CB 2.396 44.385 42.059 -0.116 0.000 1.361 31 L HN 0.076 nan 8.230 nan 0.000 0.410 32 Q N 1.383 121.098 119.800 -0.142 0.000 2.260 32 Q HA 0.417 4.800 4.340 0.073 0.000 0.238 32 Q C -2.351 173.555 176.000 -0.155 0.000 0.948 32 Q CA -1.873 53.852 55.803 -0.128 0.000 0.895 32 Q CB 1.037 29.704 28.738 -0.118 0.000 1.218 32 Q HN 0.224 nan 8.270 nan 0.000 0.470 33 P HA -0.015 nan 4.420 nan 0.000 0.267 33 P C 0.311 177.527 177.300 -0.140 0.000 1.200 33 P CA 0.862 63.876 63.100 -0.143 0.000 0.772 33 P CB 0.310 31.954 31.700 -0.094 0.000 0.855 34 G N 1.815 110.520 108.800 -0.159 0.000 2.203 34 G HA2 -0.286 3.718 3.960 0.073 0.000 0.263 34 G HA3 -0.286 3.718 3.960 0.073 0.000 0.263 34 G C 0.645 175.480 174.900 -0.109 0.000 1.012 34 G CA 0.837 45.868 45.100 -0.116 0.000 0.749 34 G HN 0.669 nan 8.290 nan 0.000 0.512 35 T N -3.987 110.476 114.554 -0.153 0.000 3.054 35 T HA 0.728 5.122 4.350 0.073 0.000 0.255 35 T C 0.732 175.351 174.700 -0.135 0.000 1.035 35 T CA 1.136 63.151 62.100 -0.142 0.000 0.941 35 T CB 0.919 69.678 68.868 -0.182 0.000 1.026 35 T HN 1.684 nan 8.240 nan 0.000 0.533 36 A N 0.853 123.603 122.820 -0.117 0.000 2.515 36 A HA 0.811 5.175 4.320 0.073 0.000 0.296 36 A C -1.291 176.377 177.584 0.139 0.000 1.094 36 A CA -0.963 51.073 52.037 -0.001 0.000 0.718 36 A CB 1.319 20.336 19.000 0.028 0.000 1.307 36 A HN 0.371 nan 8.150 nan 0.000 0.408 37 L N 0.867 122.238 121.223 0.247 0.000 2.325 37 L HA 0.493 4.876 4.340 0.073 0.000 0.278 37 L C -0.448 176.711 176.870 0.482 0.000 1.023 37 L CA -0.553 54.475 54.840 0.314 0.000 0.811 37 L CB 1.641 43.808 42.059 0.180 0.000 1.249 37 L HN 0.784 nan 8.230 nan 0.000 0.431 38 F N 2.126 122.306 119.950 0.383 0.000 2.484 38 F HA 0.290 4.862 4.527 0.074 0.000 0.360 38 F C 0.422 176.288 175.800 0.109 0.000 1.101 38 F CA 0.416 58.524 58.000 0.180 0.000 1.251 38 F CB 1.006 40.055 39.000 0.082 0.000 1.132 38 F HN 0.392 nan 8.300 nan 0.000 0.570 39 S N 5.568 120.725 115.700 -0.905 0.000 2.538 39 S HA 0.422 4.936 4.470 0.073 0.000 0.288 39 S C 0.030 174.199 174.600 -0.719 0.000 1.108 39 S CA -0.974 56.926 58.200 -0.500 0.000 0.971 39 S CB 1.181 64.378 63.200 -0.005 0.000 1.041 39 S HN 0.848 nan 8.310 nan 0.000 0.483 40 R N 3.127 123.425 120.500 -0.336 0.000 2.507 40 R HA 0.339 4.722 4.340 0.073 0.000 0.298 40 R C 0.526 176.794 176.300 -0.054 0.000 0.999 40 R CA -0.619 55.372 56.100 -0.181 0.000 1.082 40 R CB -0.012 30.283 30.300 -0.008 0.000 1.246 40 R HN 0.492 nan 8.270 nan 0.000 0.553 41 R N 1.984 122.469 120.500 -0.026 0.000 2.522 41 R HA -0.025 4.358 4.340 0.073 0.000 0.284 41 R C -0.578 175.659 176.300 -0.105 0.000 1.032 41 R CA 0.064 56.105 56.100 -0.098 0.000 1.049 41 R CB 0.629 30.800 30.300 -0.216 0.000 0.956 41 R HN 0.273 nan 8.270 nan 0.000 0.422 42 Q N 4.370 124.091 119.800 -0.131 0.000 2.293 42 Q HA 0.257 4.641 4.340 0.073 0.000 0.263 42 Q C -1.117 174.728 176.000 -0.258 0.000 1.002 42 Q CA -0.010 55.725 55.803 -0.113 0.000 0.910 42 Q CB 0.616 29.303 28.738 -0.083 0.000 1.185 42 Q HN 0.523 nan 8.270 nan 0.000 0.401 43 L N 3.699 124.777 121.223 -0.241 0.000 2.422 43 L HA 0.484 4.868 4.340 0.073 0.000 0.264 43 L C -0.991 175.762 176.870 -0.194 0.000 0.984 43 L CA -0.992 53.557 54.840 -0.485 0.000 0.819 43 L CB 1.640 43.113 42.059 -0.977 0.000 1.330 43 L HN 0.588 nan 8.230 nan 0.000 0.410 44 F N 3.256 123.052 119.950 -0.255 0.000 2.411 44 F HA 0.590 5.143 4.527 0.043 0.000 0.355 44 F C -1.010 174.834 175.800 0.073 0.000 1.117 44 F CA -0.372 57.595 58.000 -0.054 0.000 1.139 44 F CB 0.811 39.811 39.000 0.001 0.000 1.120 44 F HN 0.197 nan 8.300 nan 0.000 0.493 45 L N 8.889 129.730 121.223 -0.637 0.000 2.325 45 L HA 0.507 4.891 4.340 0.073 0.000 0.281 45 L C -2.233 174.226 176.870 -0.685 0.000 1.004 45 L CA -1.874 52.749 54.840 -0.361 0.000 0.823 45 L CB 1.530 43.524 42.059 -0.109 0.000 1.236 45 L HN 0.504 nan 8.230 nan 0.000 0.415 46 P HA 0.052 nan 4.420 nan 0.000 0.267 46 P C -0.529 176.611 177.300 -0.267 0.000 1.201 46 P CA -0.240 62.672 63.100 -0.313 0.000 0.775 46 P CB 0.441 31.965 31.700 -0.293 0.000 0.854 47 S N 2.811 118.413 115.700 -0.164 0.000 2.566 47 S HA 0.122 4.635 4.470 0.073 0.000 0.280 47 S C 0.566 175.103 174.600 -0.106 0.000 1.343 47 S CA -0.610 57.520 58.200 -0.116 0.000 1.036 47 S CB -0.182 62.982 63.200 -0.061 0.000 0.866 47 S HN 0.227 nan 8.310 nan 0.000 0.526 48 M N 3.343 122.894 119.600 -0.081 0.000 2.260 48 M HA 0.185 4.709 4.480 0.073 0.000 0.348 48 M C 0.700 176.967 176.300 -0.055 0.000 1.342 48 M CA 1.077 56.338 55.300 -0.065 0.000 1.040 48 M CB -0.779 31.794 32.600 -0.044 0.000 1.810 48 M HN 1.042 nan 8.290 nan 0.000 0.453 49 R N 1.539 122.006 120.500 -0.056 0.000 2.756 49 R HA 0.533 4.917 4.340 0.073 0.000 0.273 49 R C -1.284 174.994 176.300 -0.037 0.000 1.030 49 R CA -1.162 54.913 56.100 -0.043 0.000 0.887 49 R CB 1.328 31.599 30.300 -0.048 0.000 1.274 49 R HN 0.420 nan 8.270 nan 0.000 0.461 50 K N 1.262 121.646 120.400 -0.025 0.000 2.326 50 K HA 0.040 4.404 4.320 0.073 0.000 0.275 50 K C 0.766 177.356 176.600 -0.017 0.000 1.018 50 K CA -0.136 56.140 56.287 -0.018 0.000 0.962 50 K CB 1.113 33.607 32.500 -0.010 0.000 0.953 50 K HN 0.564 nan 8.250 nan 0.000 0.475 51 K N 3.360 123.754 120.400 -0.010 0.000 2.077 51 K HA -0.192 4.172 4.320 0.073 0.000 0.213 51 K C -1.000 175.609 176.600 0.014 0.000 1.051 51 K CA 1.845 58.134 56.287 0.002 0.000 0.929 51 K CB -0.664 31.842 32.500 0.010 0.000 0.715 51 K HN 0.377 nan 8.250 nan 0.000 0.451 52 P HA -0.124 nan 4.420 nan 0.000 0.221 52 P C -0.061 177.249 177.300 0.016 0.000 1.145 52 P CA 1.222 64.333 63.100 0.019 0.000 0.795 52 P CB 0.004 31.712 31.700 0.014 0.000 0.775 53 D N -1.262 119.140 120.400 0.003 0.000 2.340 53 D HA 0.062 4.746 4.640 0.073 0.000 0.220 53 D C 1.281 177.575 176.300 -0.011 0.000 1.039 53 D CA 0.329 54.327 54.000 -0.002 0.000 0.866 53 D CB -0.127 40.667 40.800 -0.010 0.000 0.913 53 D HN 0.264 nan 8.370 nan 0.000 0.523 54 L N 0.951 122.168 121.223 -0.010 0.000 2.645 54 L HA 0.145 4.528 4.340 0.073 0.000 0.234 54 L C 1.057 177.964 176.870 0.062 0.000 1.165 54 L CA -0.248 54.573 54.840 -0.032 0.000 0.944 54 L CB -0.273 41.757 42.059 -0.048 0.000 1.149 54 L HN -0.068 nan 8.230 nan 0.000 0.446 55 V N -0.850 119.101 119.914 0.062 0.000 3.441 55 V HA 0.411 4.574 4.120 0.073 0.000 0.300 55 V C 0.547 176.693 176.094 0.087 0.000 1.062 55 V CA 0.170 62.520 62.300 0.084 0.000 1.064 55 V CB 0.160 32.018 31.823 0.058 0.000 1.197 55 V HN 0.213 nan 8.190 nan 0.000 0.451 56 D N -0.178 120.271 120.400 0.082 0.000 2.339 56 D HA 0.538 5.221 4.640 0.073 0.000 0.245 56 D C 1.279 177.611 176.300 0.052 0.000 1.115 56 D CA 0.276 54.321 54.000 0.075 0.000 0.917 56 D CB 0.949 41.787 40.800 0.064 0.000 1.192 56 D HN 2.537 nan 8.370 nan 0.000 0.428 57 G N -0.330 108.498 108.800 0.047 0.000 2.168 57 G HA2 -0.101 3.903 3.960 0.073 0.000 0.263 57 G HA3 -0.101 3.903 3.960 0.073 0.000 0.263 57 G C 0.864 175.783 174.900 0.031 0.000 0.977 57 G CA 1.590 46.710 45.100 0.034 0.000 0.659 57 G HN 1.773 nan 8.290 nan 0.000 0.533 58 S N -0.914 114.809 115.700 0.037 0.000 2.646 58 S HA 0.422 4.936 4.470 0.073 0.000 0.273 58 S C 0.428 175.046 174.600 0.030 0.000 1.168 58 S CA 0.057 58.273 58.200 0.028 0.000 1.013 58 S CB 0.704 63.918 63.200 0.023 0.000 1.098 58 S HN 0.710 nan 8.310 nan 0.000 0.544 59 N N 2.151 120.864 118.700 0.022 0.000 2.374 59 N HA 0.028 4.811 4.740 0.073 0.000 0.269 59 N C -1.334 174.206 175.510 0.049 0.000 1.310 59 N CA -1.104 51.962 53.050 0.027 0.000 0.877 59 N CB 0.566 39.062 38.487 0.015 0.000 1.096 59 N HN 0.465 nan 8.380 nan 0.000 0.484 60 P HA 0.009 nan 4.420 nan 0.000 0.245 60 P C -0.134 177.267 177.300 0.169 0.000 1.212 60 P CA 0.489 63.645 63.100 0.093 0.000 0.774 60 P CB -0.393 31.334 31.700 0.045 0.000 0.999 61 D N 0.145 120.621 120.400 0.127 0.000 2.443 61 D HA 0.423 5.106 4.640 0.073 0.000 0.239 61 D C 0.849 177.253 176.300 0.173 0.000 1.136 61 D CA 0.604 54.688 54.000 0.141 0.000 0.879 61 D CB 0.413 41.250 40.800 0.061 0.000 1.195 61 D HN 0.311 nan 8.370 nan 0.000 0.443 62 G N 0.199 109.112 108.800 0.188 0.000 2.441 62 G HA2 0.493 4.497 3.960 0.073 0.000 0.294 62 G HA3 0.493 4.497 3.960 0.073 0.000 0.294 62 G C -1.926 172.821 174.900 -0.255 0.000 1.393 62 G CA -0.560 44.410 45.100 -0.217 0.000 0.796 62 G HN 0.566 nan 8.290 nan 0.000 0.494 63 D N -0.482 119.584 120.400 -0.556 0.000 2.457 63 D HA 0.477 5.160 4.640 0.073 0.000 0.240 63 D C -0.481 175.666 176.300 -0.254 0.000 1.041 63 D CA -0.377 53.474 54.000 -0.249 0.000 0.861 63 D CB 2.734 43.435 40.800 -0.166 0.000 1.394 63 D HN 0.192 nan 8.370 nan 0.000 0.473 64 V N 2.558 122.474 119.914 0.003 0.000 2.320 64 V HA 0.250 4.414 4.120 0.073 0.000 0.265 64 V C 0.268 176.347 176.094 -0.024 0.000 1.048 64 V CA -0.393 61.943 62.300 0.060 0.000 0.865 64 V CB 0.189 32.078 31.823 0.110 0.000 1.043 64 V HN 0.251 nan 8.190 nan 0.000 0.474 65 L N 5.166 126.359 121.223 -0.049 0.000 2.331 65 L HA 0.638 5.021 4.340 0.073 0.000 0.275 65 L C 0.530 177.357 176.870 -0.072 0.000 1.022 65 L CA -0.361 54.425 54.840 -0.089 0.000 0.812 65 L CB 1.759 43.749 42.059 -0.114 0.000 1.257 65 L HN 0.721 nan 8.230 nan 0.000 0.435 66 E N 1.146 121.227 120.200 -0.197 0.000 3.843 66 E HA 0.301 4.695 4.350 0.073 0.000 0.189 66 E C -1.049 175.370 176.600 -0.301 0.000 1.013 66 E CA -0.324 55.979 56.400 -0.162 0.000 1.395 66 E CB 0.753 30.417 29.700 -0.060 0.000 1.136 66 E HN 0.564 nan 8.360 nan 0.000 0.444 67 E N 1.501 121.296 120.200 -0.674 0.000 2.361 67 E HA 0.289 4.683 4.350 0.073 0.000 0.270 67 E C -1.161 174.913 176.600 -0.877 0.000 0.911 67 E CA -0.473 55.602 56.400 -0.542 0.000 0.818 67 E CB 1.158 30.757 29.700 -0.168 0.000 1.332 67 E HN 0.282 nan 8.360 nan 0.000 0.402 68 H N 1.118 119.873 119.070 -0.525 0.000 2.985 68 H HA 0.312 4.910 4.556 0.071 0.000 0.360 68 H C -0.998 174.083 175.328 -0.411 0.000 1.221 68 H CA -0.881 54.978 56.048 -0.315 0.000 1.121 68 H CB 1.392 31.176 29.762 0.036 0.000 1.854 68 H HN 0.399 nan 8.280 nan 0.000 0.551 69 W N 1.951 123.417 121.300 0.277 0.000 2.314 69 W HA 0.315 5.019 4.660 0.072 0.000 0.310 69 W C -0.326 176.275 176.519 0.136 0.000 1.075 69 W CA -0.743 56.719 57.345 0.194 0.000 1.253 69 W CB 1.004 30.588 29.460 0.208 0.000 1.238 69 W HN 0.187 nan 8.180 nan 0.000 0.440 70 L N 5.855 127.236 121.223 0.263 0.000 2.260 70 L HA 0.554 4.937 4.340 0.073 0.000 0.289 70 L C -0.614 176.280 176.870 0.040 0.000 1.057 70 L CA -0.349 54.485 54.840 -0.010 0.000 0.811 70 L CB 0.524 42.514 42.059 -0.115 0.000 1.184 70 L HN 0.176 nan 8.230 nan 0.000 0.429 71 V N 4.980 124.913 119.914 0.031 0.000 2.513 71 V HA 0.420 4.584 4.120 0.073 0.000 0.299 71 V C 1.123 177.275 176.094 0.098 0.000 1.035 71 V CA 0.123 62.401 62.300 -0.037 0.000 0.889 71 V CB 1.172 32.799 31.823 -0.328 0.000 0.988 71 V HN 0.851 nan 8.190 nan 0.000 0.440 72 N N 2.496 121.224 118.700 0.047 0.000 2.415 72 N HA 0.072 4.855 4.740 0.073 0.000 0.176 72 N C 0.242 175.875 175.510 0.205 0.000 1.042 72 N CA 0.799 53.927 53.050 0.129 0.000 0.902 72 N CB 0.143 38.669 38.487 0.065 0.000 0.986 72 N HN 0.867 nan 8.380 nan 0.000 0.447 73 D N -4.110 116.325 120.400 0.058 0.000 2.753 73 D HA 0.540 5.224 4.640 0.073 0.000 0.224 73 D C 1.248 177.382 176.300 -0.277 0.000 1.213 73 D CA -0.060 53.949 54.000 0.014 0.000 0.833 73 D CB 1.589 42.434 40.800 0.076 0.000 1.607 73 D HN 0.132 nan 8.370 nan 0.000 0.463 74 M N 1.493 120.884 119.600 -0.348 0.000 2.358 74 M HA 0.010 4.533 4.480 0.073 0.000 0.264 74 M C 1.583 177.920 176.300 0.062 0.000 1.064 74 M CA 1.429 56.600 55.300 -0.214 0.000 1.093 74 M CB -1.222 31.263 32.600 -0.192 0.000 1.401 74 M HN 0.550 nan 8.290 nan 0.000 0.440 75 F N 0.675 120.576 119.950 -0.082 0.000 2.407 75 F HA -0.020 4.551 4.527 0.072 0.000 0.299 75 F C 1.809 177.560 175.800 -0.082 0.000 1.097 75 F CA 1.050 59.022 58.000 -0.047 0.000 1.422 75 F CB -0.042 38.931 39.000 -0.044 0.000 1.067 75 F HN 0.275 nan 8.300 nan 0.000 0.539 76 I N -0.048 120.327 120.570 -0.324 0.000 2.394 76 I HA -0.217 3.997 4.170 0.073 0.000 0.251 76 I C 0.790 176.612 176.117 -0.491 0.000 1.136 76 I CA 0.692 61.710 61.300 -0.469 0.000 1.425 76 I CB -1.631 36.084 38.000 -0.474 0.000 1.079 76 I HN -0.113 nan 8.210 nan 0.000 0.425 77 F N 1.961 121.752 119.950 -0.264 0.000 2.529 77 F HA 0.008 4.581 4.527 0.076 0.000 0.365 77 F C 1.901 177.560 175.800 -0.235 0.000 1.102 77 F CA -0.002 57.868 58.000 -0.215 0.000 1.271 77 F CB 0.625 39.516 39.000 -0.182 0.000 1.120 77 F HN -0.018 nan 8.300 nan 0.000 0.579 78 E N 1.664 121.870 120.200 0.010 0.000 2.033 78 E HA -0.011 4.383 4.350 0.073 0.000 0.189 78 E C -0.068 176.516 176.600 -0.026 0.000 0.979 78 E CA 1.024 57.389 56.400 -0.058 0.000 0.802 78 E CB 0.037 29.702 29.700 -0.059 0.000 0.763 78 E HN 0.542 nan 8.360 nan 0.000 0.449 79 N N 0.053 118.747 118.700 -0.009 0.000 2.478 79 N HA 0.313 5.097 4.740 0.073 0.000 0.291 79 N C -1.243 174.199 175.510 -0.114 0.000 1.090 79 N CA -0.119 52.903 53.050 -0.047 0.000 0.911 79 N CB 2.913 41.372 38.487 -0.047 0.000 1.546 79 N HN -0.197 nan 8.380 nan 0.000 0.500 80 V N -0.014 119.782 119.914 -0.197 0.000 3.077 80 V HA 0.731 4.895 4.120 0.073 0.000 0.299 80 V C 0.046 175.895 176.094 -0.408 0.000 1.276 80 V CA -0.910 61.134 62.300 -0.425 0.000 0.993 80 V CB 2.391 33.671 31.823 -0.905 0.000 1.076 80 V HN 0.709 nan 8.190 nan 0.000 0.434 81 G N 1.199 109.719 108.800 -0.467 0.000 2.473 81 G HA2 0.837 4.841 3.960 0.073 0.000 0.321 81 G HA3 0.837 4.841 3.960 0.073 0.000 0.321 81 G C -1.775 172.819 174.900 -0.510 0.000 1.200 81 G CA -0.498 44.418 45.100 -0.307 0.000 0.963 81 G HN 0.357 nan 8.290 nan 0.000 0.483 82 F N -0.310 119.624 119.950 -0.027 0.000 2.576 82 F HA 0.570 5.137 4.527 0.067 0.000 0.313 82 F C 0.833 176.656 175.800 0.039 0.000 1.078 82 F CA -0.688 57.319 58.000 0.010 0.000 0.921 82 F CB 2.727 41.731 39.000 0.007 0.000 1.232 82 F HN 0.630 nan 8.300 nan 0.000 0.459 83 T N -1.546 113.170 114.554 0.271 0.000 2.912 83 T HA 0.717 5.111 4.350 0.073 0.000 0.280 83 T C -0.003 174.792 174.700 0.160 0.000 0.989 83 T CA -0.757 61.461 62.100 0.196 0.000 0.995 83 T CB 1.104 70.117 68.868 0.241 0.000 1.077 83 T HN 0.810 nan 8.240 nan 0.000 0.531 84 K N 1.226 121.695 120.400 0.114 0.000 2.336 84 K HA 0.208 4.572 4.320 0.073 0.000 0.262 84 K C 0.400 177.035 176.600 0.057 0.000 0.992 84 K CA -0.045 56.285 56.287 0.071 0.000 0.927 84 K CB -0.592 31.943 32.500 0.058 0.000 0.956 84 K HN 0.949 nan 8.250 nan 0.000 0.495 85 D N 0.687 121.091 120.400 0.008 0.000 2.371 85 D HA 0.164 4.847 4.640 0.073 0.000 0.256 85 D C -0.789 175.498 176.300 -0.022 0.000 1.193 85 D CA -0.300 53.673 54.000 -0.046 0.000 0.881 85 D CB 0.971 41.723 40.800 -0.081 0.000 1.143 85 D HN 0.076 nan 8.370 nan 0.000 0.473 86 V N 2.625 122.522 119.914 -0.028 0.000 2.277 86 V HA 0.445 4.609 4.120 0.073 0.000 0.269 86 V C 1.265 177.352 176.094 -0.012 0.000 1.036 86 V CA -0.114 62.211 62.300 0.042 0.000 0.821 86 V CB 0.400 32.344 31.823 0.201 0.000 1.052 86 V HN 0.968 nan 8.190 nan 0.000 0.462 87 G N 3.955 112.745 108.800 -0.016 0.000 2.272 87 G HA2 -0.129 3.875 3.960 0.073 0.000 0.280 87 G HA3 -0.129 3.875 3.960 0.073 0.000 0.280 87 G C 0.647 175.496 174.900 -0.086 0.000 1.067 87 G CA 0.908 45.992 45.100 -0.027 0.000 0.902 87 G HN 2.045 nan 8.290 nan 0.000 0.500 88 N N -3.992 114.639 118.700 -0.115 0.000 2.936 88 N HA -0.029 4.755 4.740 0.073 0.000 0.236 88 N C 0.859 176.184 175.510 -0.308 0.000 0.930 88 N CA 2.093 55.039 53.050 -0.173 0.000 0.966 88 N CB -1.534 36.865 38.487 -0.146 0.000 1.090 88 N HN 1.819 nan 8.380 nan 0.000 0.592 89 V N 0.457 120.156 119.914 -0.358 0.000 2.459 89 V HA 0.525 4.689 4.120 0.073 0.000 0.295 89 V C 0.214 175.954 176.094 -0.590 0.000 1.029 89 V CA -0.799 61.109 62.300 -0.653 0.000 0.874 89 V CB 1.718 33.049 31.823 -0.821 0.000 0.985 89 V HN 0.470 nan 8.190 nan 0.000 0.438 90 K N 4.335 124.418 120.400 -0.528 0.000 2.307 90 K HA 0.555 4.918 4.320 0.073 0.000 0.263 90 K C -1.158 175.315 176.600 -0.212 0.000 0.973 90 K CA -0.321 55.844 56.287 -0.203 0.000 0.846 90 K CB 1.500 34.044 32.500 0.073 0.000 1.100 90 K HN 0.454 nan 8.250 nan 0.000 0.438 91 F N 2.717 122.723 119.950 0.094 0.000 2.384 91 F HA 0.235 4.793 4.527 0.051 0.000 0.338 91 F C 0.287 176.134 175.800 0.078 0.000 1.103 91 F CA -0.981 57.081 58.000 0.104 0.000 1.157 91 F CB 0.628 39.681 39.000 0.090 0.000 1.167 91 F HN 0.138 nan 8.300 nan 0.000 0.529 92 L N 3.776 125.119 121.223 0.199 0.000 2.312 92 L HA 0.601 4.985 4.340 0.073 0.000 0.281 92 L C -0.061 176.761 176.870 -0.081 0.000 1.070 92 L CA -0.439 54.305 54.840 -0.160 0.000 0.805 92 L CB 1.255 43.156 42.059 -0.264 0.000 1.174 92 L HN 0.449 nan 8.230 nan 0.000 0.434 93 V N -0.295 119.510 119.914 -0.182 0.000 3.102 93 V HA 0.564 4.728 4.120 0.073 0.000 0.312 93 V C -0.275 175.727 176.094 -0.154 0.000 1.135 93 V CA -1.271 60.966 62.300 -0.105 0.000 1.022 93 V CB 1.671 33.463 31.823 -0.052 0.000 1.056 93 V HN 0.890 nan 8.190 nan 0.000 0.436 94 C N 2.629 121.870 119.300 -0.099 0.000 2.648 94 C HA 0.625 5.129 4.460 0.073 0.000 0.419 94 C C 1.959 176.893 174.990 -0.095 0.000 1.352 94 C CA 0.383 59.343 59.018 -0.097 0.000 1.816 94 C CB -0.048 27.656 27.740 -0.060 0.000 2.598 94 C HN 1.403 nan 8.230 nan 0.000 0.598 95 A N 3.737 126.493 122.820 -0.106 0.000 2.067 95 A HA -0.031 4.333 4.320 0.073 0.000 0.219 95 A C 1.829 179.385 177.584 -0.047 0.000 1.158 95 A CA 1.784 53.773 52.037 -0.081 0.000 0.661 95 A CB -0.251 18.699 19.000 -0.083 0.000 0.801 95 A HN 0.931 nan 8.150 nan 0.000 0.452 96 D N -0.916 119.457 120.400 -0.044 0.000 2.259 96 D HA -0.043 4.641 4.640 0.073 0.000 0.216 96 D C 1.908 178.194 176.300 -0.024 0.000 0.961 96 D CA 1.590 55.572 54.000 -0.030 0.000 0.878 96 D CB -0.384 40.399 40.800 -0.028 0.000 1.009 96 D HN 0.637 nan 8.370 nan 0.000 0.490 97 C N -0.280 119.004 119.300 -0.027 0.000 3.070 97 C HA 0.378 4.882 4.460 0.073 0.000 0.280 97 C C 0.748 175.725 174.990 -0.022 0.000 1.264 97 C CA -0.434 58.572 59.018 -0.021 0.000 1.690 97 C CB -0.393 27.335 27.740 -0.020 0.000 2.049 97 C HN 0.254 nan 8.230 nan 0.000 0.636 98 E N 0.743 120.926 120.200 -0.029 0.000 2.586 98 E HA -0.164 4.229 4.350 0.073 0.000 0.259 98 E C -0.392 176.192 176.600 -0.026 0.000 1.107 98 E CA 0.400 56.784 56.400 -0.027 0.000 0.754 98 E CB -0.854 28.836 29.700 -0.016 0.000 1.335 98 E HN 0.658 nan 8.360 nan 0.000 0.411 99 I N 0.713 121.265 120.570 -0.030 0.000 2.353 99 I HA 0.544 4.758 4.170 0.073 0.000 0.293 99 I C 1.125 177.221 176.117 -0.034 0.000 0.992 99 I CA 0.268 61.551 61.300 -0.029 0.000 1.268 99 I CB 1.290 39.274 38.000 -0.025 0.000 1.387 99 I HN 0.171 nan 8.210 nan 0.000 0.478 100 G N 7.597 116.373 108.800 -0.039 0.000 2.682 100 G HA2 0.622 4.626 3.960 0.073 0.000 0.303 100 G HA3 0.622 4.626 3.960 0.073 0.000 0.303 100 G C -3.203 171.653 174.900 -0.074 0.000 1.341 100 G CA -0.685 44.391 45.100 -0.039 0.000 0.784 100 G HN 0.328 nan 8.290 nan 0.000 0.497 101 P HA 0.305 nan 4.420 nan 0.000 0.292 101 P C 0.723 178.049 177.300 0.044 0.000 1.287 101 P CA -0.457 62.638 63.100 -0.009 0.000 0.800 101 P CB 1.608 33.288 31.700 -0.033 0.000 0.945 102 I N 0.100 120.709 120.570 0.065 0.000 3.860 102 I HA 0.446 4.659 4.170 0.073 0.000 0.319 102 I C 0.592 176.813 176.117 0.173 0.000 1.279 102 I CA -0.029 61.321 61.300 0.084 0.000 1.220 102 I CB 0.211 38.233 38.000 0.038 0.000 1.027 102 I HN 0.280 nan 8.210 nan 0.000 0.428 103 G N 0.052 108.989 108.800 0.228 0.000 2.721 103 G HA2 0.461 4.464 3.960 0.073 0.000 0.296 103 G HA3 0.461 4.464 3.960 0.073 0.000 0.296 103 G C -2.748 172.462 174.900 0.517 0.000 1.383 103 G CA -0.628 44.684 45.100 0.353 0.000 0.788 103 G HN 0.243 nan 8.290 nan 0.000 0.500 104 W N -0.206 121.274 121.300 0.300 0.000 3.256 104 W HA 0.679 5.373 4.660 0.056 0.000 0.324 104 W C -1.720 174.979 176.519 0.299 0.000 1.196 104 W CA -0.669 56.807 57.345 0.217 0.000 1.206 104 W CB 2.093 31.612 29.460 0.098 0.000 1.385 104 W HN 0.850 nan 8.180 nan 0.000 0.522 105 H N 4.136 122.918 119.070 -0.480 0.000 3.042 105 H HA 0.394 4.993 4.556 0.072 0.000 0.345 105 H C -1.432 173.313 175.328 -0.972 0.000 1.052 105 H CA -0.836 54.918 56.048 -0.490 0.000 1.311 105 H CB 1.236 30.916 29.762 -0.138 0.000 1.810 105 H HN 0.604 nan 8.280 nan 0.000 0.505 106 C N 7.582 126.049 119.300 -1.389 0.000 2.285 106 C HA 0.282 4.786 4.460 0.073 0.000 0.335 106 C C 1.716 176.057 174.990 -1.083 0.000 1.267 106 C CA -0.530 57.846 59.018 -1.072 0.000 1.762 106 C CB -1.443 25.961 27.740 -0.560 0.000 2.365 106 C HN 1.018 nan 8.230 nan 0.000 0.527 107 L N 3.536 124.308 121.223 -0.752 0.000 2.189 107 L HA -0.114 4.270 4.340 0.073 0.000 0.214 107 L C 2.025 178.723 176.870 -0.285 0.000 1.097 107 L CA 1.396 55.964 54.840 -0.453 0.000 0.764 107 L CB -0.363 41.552 42.059 -0.240 0.000 0.900 107 L HN 0.734 nan 8.230 nan 0.000 0.436 108 D N -0.054 120.189 120.400 -0.262 0.000 2.219 108 D HA -0.094 4.589 4.640 0.073 0.000 0.205 108 D C 0.290 176.520 176.300 -0.117 0.000 0.970 108 D CA 1.079 54.991 54.000 -0.147 0.000 0.851 108 D CB 0.028 40.762 40.800 -0.110 0.000 0.943 108 D HN 0.395 nan 8.370 nan 0.000 0.488 109 D N 0.156 120.452 120.400 -0.173 0.000 2.460 109 D HA 0.133 4.817 4.640 0.073 0.000 0.268 109 D C 1.266 177.527 176.300 -0.065 0.000 1.153 109 D CA -0.089 53.857 54.000 -0.090 0.000 0.929 109 D CB 1.206 41.979 40.800 -0.044 0.000 1.015 109 D HN 0.051 nan 8.370 nan 0.000 0.502 110 K N 1.691 122.093 120.400 0.003 0.000 2.281 110 K HA -0.184 4.180 4.320 0.073 0.000 0.203 110 K C 1.204 177.871 176.600 0.111 0.000 1.046 110 K CA 1.248 57.586 56.287 0.084 0.000 0.938 110 K CB -0.726 31.825 32.500 0.085 0.000 0.737 110 K HN 0.395 nan 8.250 nan 0.000 0.458 111 N N -0.417 118.333 118.700 0.083 0.000 2.276 111 N HA 0.075 4.858 4.740 0.073 0.000 0.212 111 N C -0.827 174.750 175.510 0.111 0.000 1.127 111 N CA 0.022 53.159 53.050 0.145 0.000 0.834 111 N CB 0.355 38.902 38.487 0.100 0.000 1.014 111 N HN 0.102 nan 8.380 nan 0.000 0.491 112 S N 0.494 116.166 115.700 -0.047 0.000 2.756 112 S HA 0.505 5.018 4.470 0.073 0.000 0.303 112 S C -1.468 173.023 174.600 -0.182 0.000 1.135 112 S CA -0.617 57.540 58.200 -0.073 0.000 1.066 112 S CB 0.324 63.529 63.200 0.009 0.000 1.008 112 S HN 0.182 nan 8.310 nan 0.000 0.482 113 F N 2.148 122.142 119.950 0.073 0.000 2.529 113 F HA 0.563 5.133 4.527 0.071 0.000 0.320 113 F C -0.738 175.144 175.800 0.137 0.000 1.118 113 F CA -0.924 57.252 58.000 0.293 0.000 0.915 113 F CB 1.175 40.435 39.000 0.433 0.000 1.161 113 F HN 0.421 nan 8.300 nan 0.000 0.445 114 Y N 1.722 122.330 120.300 0.514 0.000 2.364 114 Y HA 0.677 5.271 4.550 0.074 0.000 0.340 114 Y C -0.493 175.651 175.900 0.406 0.000 0.975 114 Y CA -1.331 56.988 58.100 0.365 0.000 1.089 114 Y CB 1.874 40.391 38.460 0.095 0.000 1.192 114 Y HN 0.246 nan 8.280 nan 0.000 0.454 115 V N 3.239 123.492 119.914 0.565 0.000 2.378 115 V HA 0.624 4.787 4.120 0.073 0.000 0.288 115 V C -0.019 176.332 176.094 0.429 0.000 1.016 115 V CA -1.176 61.417 62.300 0.487 0.000 0.840 115 V CB 1.169 33.305 31.823 0.521 0.000 0.994 115 V HN 0.919 nan 8.190 nan 0.000 0.431 116 A N 5.252 128.298 122.820 0.377 0.000 2.451 116 A HA 0.453 4.817 4.320 0.073 0.000 0.266 116 A C 1.238 178.873 177.584 0.085 0.000 1.119 116 A CA -0.281 51.865 52.037 0.182 0.000 0.786 116 A CB 0.138 19.228 19.000 0.150 0.000 1.061 116 A HN 0.899 nan 8.150 nan 0.000 0.503 117 L N 1.732 122.931 121.223 -0.041 0.000 2.043 117 L HA -0.205 4.179 4.340 0.073 0.000 0.212 117 L C 2.275 179.236 176.870 0.151 0.000 1.075 117 L CA 2.060 56.973 54.840 0.122 0.000 0.752 117 L CB -0.634 41.421 42.059 -0.006 0.000 0.891 117 L HN 0.919 nan 8.230 nan 0.000 0.432 118 E N -0.047 120.173 120.200 0.032 0.000 2.333 118 E HA -0.157 4.236 4.350 0.073 0.000 0.198 118 E C 1.717 178.339 176.600 0.038 0.000 1.007 118 E CA 0.491 56.907 56.400 0.027 0.000 0.845 118 E CB 0.278 29.962 29.700 -0.027 0.000 0.766 118 E HN 0.280 nan 8.360 nan 0.000 0.507 119 R N -0.183 120.348 120.500 0.050 0.000 2.362 119 R HA 0.120 4.504 4.340 0.073 0.000 0.227 119 R C 0.494 176.823 176.300 0.049 0.000 0.905 119 R CA 0.148 56.274 56.100 0.042 0.000 1.067 119 R CB 0.439 30.767 30.300 0.045 0.000 1.078 119 R HN 0.066 nan 8.270 nan 0.000 0.516 120 V N -3.866 116.088 119.914 0.067 0.000 3.156 120 V HA 0.708 4.871 4.120 0.073 0.000 0.311 120 V C -0.095 175.992 176.094 -0.012 0.000 1.208 120 V CA -0.972 61.338 62.300 0.016 0.000 1.063 120 V CB 2.313 34.140 31.823 0.007 0.000 1.098 120 V HN -0.095 nan 8.190 nan 0.000 0.452 121 S N -0.710 114.929 115.700 -0.101 0.000 2.607 121 S HA 0.788 5.302 4.470 0.073 0.000 0.303 121 S C -1.266 173.182 174.600 -0.254 0.000 1.086 121 S CA -0.398 57.768 58.200 -0.057 0.000 0.995 121 S CB 1.178 64.375 63.200 -0.005 0.000 1.084 121 S HN 0.953 nan 8.310 nan 0.000 0.507 122 H N 0.564 119.686 119.070 0.086 0.000 2.589 122 H HA 0.664 5.263 4.556 0.072 0.000 0.351 122 H C 0.327 175.679 175.328 0.039 0.000 1.074 122 H CA -0.286 55.807 56.048 0.076 0.000 1.203 122 H CB 1.132 30.967 29.762 0.122 0.000 1.558 122 H HN 0.701 nan 8.280 nan 0.000 0.522 123 E N 0.000 120.259 120.200 0.098 0.000 2.725 123 E HA 0.000 4.394 4.350 0.073 0.000 0.291 123 E CA 0.000 56.432 56.400 0.054 0.000 0.976 123 E CB 0.000 29.712 29.700 0.019 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440