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 2qya_1_C DATA FIRST_RESID 2 DATA SEQUENCE ARVLLNIHGT GDTVVLALCD EDLLGVELKY KGRTLHISEP FYSGKSMEPD DATA SEQUENCE RAAKKIREAV QEYEDEKTVA INALGELACS VVVDAGLARE DEIGELGGVP DATA SEQUENCE HVQMYILPRE PFLEG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.040 52.037 0.004 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 R N 0.247 120.752 120.500 0.008 0.000 2.670 3 R HA 0.681 5.021 4.340 0.000 0.000 0.289 3 R C -1.214 175.095 176.300 0.015 0.000 0.965 3 R CA -0.383 55.724 56.100 0.012 0.000 0.899 3 R CB 1.944 32.252 30.300 0.013 0.000 1.173 3 R HN 0.114 nan 8.270 nan 0.000 0.456 4 V N 3.953 123.878 119.914 0.019 0.000 2.555 4 V HA 0.431 4.551 4.120 0.000 0.000 0.302 4 V C 0.345 176.458 176.094 0.032 0.000 1.038 4 V CA -0.963 61.352 62.300 0.026 0.000 0.887 4 V CB 2.042 33.879 31.823 0.024 0.000 0.991 4 V HN 0.506 nan 8.190 nan 0.000 0.434 5 L N 5.086 126.335 121.223 0.043 0.000 2.361 5 L HA 0.377 4.718 4.340 0.000 0.000 0.278 5 L C -0.441 176.460 176.870 0.052 0.000 1.113 5 L CA -0.148 54.722 54.840 0.050 0.000 0.849 5 L CB 0.688 42.788 42.059 0.067 0.000 1.155 5 L HN 0.450 nan 8.230 nan 0.000 0.452 6 L N 5.024 126.272 121.223 0.042 0.000 2.305 6 L HA 0.489 4.829 4.340 0.000 0.000 0.284 6 L C -0.519 176.375 176.870 0.040 0.000 1.013 6 L CA 0.005 54.869 54.840 0.040 0.000 0.819 6 L CB 1.286 43.366 42.059 0.034 0.000 1.227 6 L HN 0.470 nan 8.230 nan 0.000 0.417 7 N N 5.950 124.674 118.700 0.040 0.000 2.443 7 N HA 0.455 5.195 4.740 0.000 0.000 0.269 7 N C -1.455 174.081 175.510 0.044 0.000 0.985 7 N CA -0.320 52.753 53.050 0.038 0.000 0.921 7 N CB 1.138 39.638 38.487 0.021 0.000 1.195 7 N HN 0.641 nan 8.380 nan 0.000 0.492 8 I N 2.747 123.351 120.570 0.058 0.000 2.362 8 I HA 0.254 4.424 4.170 0.000 0.000 0.289 8 I C -0.682 175.485 176.117 0.083 0.000 0.994 8 I CA -0.705 60.627 61.300 0.055 0.000 1.158 8 I CB 1.169 39.202 38.000 0.056 0.000 1.315 8 I HN 0.498 nan 8.210 nan 0.000 0.451 9 H N 3.638 122.671 119.070 -0.061 0.000 2.856 9 H HA 0.588 5.144 4.556 0.000 0.000 0.355 9 H C -0.298 174.957 175.328 -0.122 0.000 1.079 9 H CA -0.360 55.641 56.048 -0.079 0.000 1.240 9 H CB 2.009 31.728 29.762 -0.072 0.000 1.701 9 H HN 0.666 nan 8.280 nan 0.000 0.527 10 G N 2.375 110.886 108.800 -0.481 0.000 2.332 10 G HA2 0.491 4.451 3.960 0.000 0.000 0.310 10 G HA3 0.491 4.451 3.960 0.000 0.000 0.310 10 G C -0.970 173.799 174.900 -0.218 0.000 1.123 10 G CA -0.502 44.390 45.100 -0.346 0.000 0.873 10 G HN 0.583 nan 8.290 nan 0.000 0.460 11 T N 1.277 115.783 114.554 -0.079 0.000 2.965 11 T HA 0.583 4.933 4.350 0.000 0.000 0.306 11 T C 0.976 175.662 174.700 -0.023 0.000 0.991 11 T CA 0.490 62.585 62.100 -0.008 0.000 1.001 11 T CB 1.022 69.925 68.868 0.059 0.000 0.984 11 T HN 1.668 nan 8.240 nan 0.000 0.446 12 G N 3.958 112.743 108.800 -0.025 0.000 2.602 12 G HA2 -0.324 3.637 3.960 0.000 0.000 0.310 12 G HA3 -0.324 3.637 3.960 0.000 0.000 0.310 12 G C 0.605 175.489 174.900 -0.026 0.000 1.183 12 G CA 0.677 45.766 45.100 -0.018 0.000 0.979 12 G HN 0.626 nan 8.290 nan 0.000 0.545 13 D N 1.501 121.893 120.400 -0.014 0.000 2.355 13 D HA 0.202 4.842 4.640 0.000 0.000 0.218 13 D C 1.028 177.316 176.300 -0.021 0.000 1.004 13 D CA 1.466 55.460 54.000 -0.010 0.000 0.880 13 D CB 0.069 40.872 40.800 0.004 0.000 0.911 13 D HN 0.371 nan 8.370 nan 0.000 0.528 14 T N 0.118 114.651 114.554 -0.036 0.000 2.841 14 T HA 0.477 4.827 4.350 0.000 0.000 0.283 14 T C -0.222 174.417 174.700 -0.103 0.000 1.000 14 T CA -0.596 61.485 62.100 -0.033 0.000 0.977 14 T CB 2.952 71.829 68.868 0.015 0.000 0.979 14 T HN -0.356 nan 8.240 nan 0.000 0.446 15 V N 3.362 123.198 119.914 -0.131 0.000 2.409 15 V HA 0.452 4.573 4.120 0.000 0.000 0.291 15 V C -0.301 175.739 176.094 -0.089 0.000 1.020 15 V CA -0.742 61.434 62.300 -0.206 0.000 0.848 15 V CB 1.780 33.357 31.823 -0.409 0.000 0.990 15 V HN 0.734 nan 8.190 nan 0.000 0.430 16 V N 6.701 126.583 119.914 -0.053 0.000 2.370 16 V HA 0.453 4.573 4.120 0.000 0.000 0.279 16 V C -0.157 175.928 176.094 -0.016 0.000 1.029 16 V CA -0.478 61.806 62.300 -0.026 0.000 0.870 16 V CB 1.482 33.306 31.823 0.001 0.000 0.984 16 V HN 0.637 nan 8.190 nan 0.000 0.451 17 L N 5.011 126.220 121.223 -0.023 0.000 2.277 17 L HA 0.805 5.145 4.340 0.000 0.000 0.284 17 L C 0.258 177.123 176.870 -0.009 0.000 1.028 17 L CA -0.338 54.500 54.840 -0.004 0.000 0.835 17 L CB 1.201 43.263 42.059 0.005 0.000 1.215 17 L HN 0.693 nan 8.230 nan 0.000 0.425 18 A N 5.288 128.114 122.820 0.011 0.000 2.342 18 A HA 0.924 5.245 4.320 0.000 0.000 0.323 18 A C -0.785 176.828 177.584 0.049 0.000 1.125 18 A CA -0.424 51.629 52.037 0.026 0.000 0.785 18 A CB 1.246 20.259 19.000 0.022 0.000 1.221 18 A HN 0.664 nan 8.150 nan 0.000 0.463 19 L N 1.170 122.433 121.223 0.067 0.000 2.401 19 L HA 0.714 5.055 4.340 0.000 0.000 0.266 19 L C -0.781 176.156 176.870 0.113 0.000 0.991 19 L CA -0.514 54.370 54.840 0.073 0.000 0.818 19 L CB 2.323 44.408 42.059 0.044 0.000 1.321 19 L HN 0.784 nan 8.230 nan 0.000 0.413 20 C N 1.139 120.502 119.300 0.106 0.000 2.811 20 C HA 0.408 4.868 4.460 0.000 0.000 0.352 20 C C -1.068 173.958 174.990 0.059 0.000 1.098 20 C CA -0.873 58.211 59.018 0.108 0.000 1.295 20 C CB 1.333 29.181 27.740 0.180 0.000 1.758 20 C HN 0.833 nan 8.230 nan 0.000 0.488 21 D N 2.831 123.250 120.400 0.032 0.000 2.531 21 D HA 0.021 4.661 4.640 0.000 0.000 0.239 21 D C 1.149 177.458 176.300 0.015 0.000 1.144 21 D CA 0.654 54.664 54.000 0.016 0.000 0.869 21 D CB 0.798 41.598 40.800 0.000 0.000 1.160 21 D HN 0.778 nan 8.370 nan 0.000 0.484 22 E N 1.887 122.097 120.200 0.018 0.000 2.118 22 E HA -0.251 4.099 4.350 0.000 0.000 0.195 22 E C 1.009 177.614 176.600 0.008 0.000 0.992 22 E CA 1.237 57.649 56.400 0.019 0.000 0.804 22 E CB 0.198 29.909 29.700 0.018 0.000 0.741 22 E HN 0.552 nan 8.360 nan 0.000 0.458 23 D N -0.022 120.379 120.400 0.001 0.000 2.351 23 D HA -0.176 4.464 4.640 0.000 0.000 0.216 23 D C 1.598 177.887 176.300 -0.018 0.000 0.968 23 D CA 0.457 54.453 54.000 -0.007 0.000 0.899 23 D CB -0.073 40.722 40.800 -0.008 0.000 0.907 23 D HN 0.219 nan 8.370 nan 0.000 0.514 24 L N -0.439 120.768 121.223 -0.026 0.000 2.446 24 L HA 0.291 4.632 4.340 0.000 0.000 0.219 24 L C 0.574 177.406 176.870 -0.064 0.000 1.116 24 L CA -0.022 54.785 54.840 -0.055 0.000 0.844 24 L CB -0.952 41.058 42.059 -0.082 0.000 0.970 24 L HN 0.182 nan 8.230 nan 0.000 0.457 25 L N 0.192 121.396 121.223 -0.030 0.000 2.453 25 L HA 0.448 4.788 4.340 0.000 0.000 0.272 25 L C 1.308 178.173 176.870 -0.008 0.000 1.182 25 L CA 1.157 55.991 54.840 -0.010 0.000 0.858 25 L CB 0.532 42.612 42.059 0.036 0.000 1.120 25 L HN 0.434 nan 8.230 nan 0.000 0.474 26 G N 2.881 111.681 108.800 -0.001 0.000 2.253 26 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 26 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 26 G C 0.318 175.207 174.900 -0.018 0.000 0.998 26 G CA 0.052 45.155 45.100 0.004 0.000 0.621 26 G HN 0.696 nan 8.290 nan 0.000 0.524 27 V N 1.585 121.475 119.914 -0.040 0.000 2.963 27 V HA 0.342 4.462 4.120 0.000 0.000 0.306 27 V C 0.639 176.715 176.094 -0.030 0.000 1.077 27 V CA 0.354 62.630 62.300 -0.040 0.000 1.124 27 V CB 1.336 33.129 31.823 -0.050 0.000 0.987 27 V HN 0.442 nan 8.190 nan 0.000 0.487 28 E N 4.902 125.095 120.200 -0.011 0.000 2.055 28 E HA 0.428 4.779 4.350 0.000 0.000 0.274 28 E C -1.007 175.606 176.600 0.022 0.000 0.949 28 E CA -0.225 56.189 56.400 0.023 0.000 0.775 28 E CB 1.035 30.741 29.700 0.010 0.000 1.097 28 E HN 0.455 nan 8.360 nan 0.000 0.404 29 L N 3.659 124.895 121.223 0.022 0.000 2.295 29 L HA 0.442 4.782 4.340 0.000 0.000 0.285 29 L C -0.219 176.671 176.870 0.033 0.000 1.035 29 L CA -0.604 54.239 54.840 0.005 0.000 0.806 29 L CB 0.978 43.008 42.059 -0.048 0.000 1.214 29 L HN 0.374 nan 8.230 nan 0.000 0.426 30 K N 4.196 124.632 120.400 0.060 0.000 2.507 30 K HA 0.573 4.893 4.320 0.000 0.000 0.251 30 K C -1.679 175.017 176.600 0.160 0.000 0.943 30 K CA -0.733 55.601 56.287 0.078 0.000 0.794 30 K CB 2.468 35.000 32.500 0.053 0.000 1.188 30 K HN 0.329 nan 8.250 nan 0.000 0.428 31 Y N 1.352 121.636 120.300 -0.027 0.000 2.357 31 Y HA 0.097 4.647 4.550 -0.000 0.000 0.319 31 Y C -1.103 174.783 175.900 -0.025 0.000 1.225 31 Y CA -0.747 57.339 58.100 -0.024 0.000 1.095 31 Y CB 1.334 39.778 38.460 -0.027 0.000 1.302 31 Y HN 0.659 nan 8.280 nan 0.000 0.429 32 K N 4.514 124.742 120.400 -0.287 0.000 3.156 32 K HA -0.222 4.098 4.320 0.000 0.000 0.266 32 K C 0.870 177.437 176.600 -0.055 0.000 0.966 32 K CA 1.320 57.498 56.287 -0.181 0.000 0.719 32 K CB -1.493 30.923 32.500 -0.141 0.000 1.333 32 K HN 1.476 nan 8.250 nan 0.000 0.468 33 G N 0.224 108.995 108.800 -0.047 0.000 2.179 33 G HA2 -0.348 3.613 3.960 0.000 0.000 0.260 33 G HA3 -0.348 3.613 3.960 0.000 0.000 0.260 33 G C -0.220 174.672 174.900 -0.013 0.000 0.977 33 G CA 0.524 45.608 45.100 -0.027 0.000 0.641 33 G HN 0.427 nan 8.290 nan 0.000 0.533 34 R N 0.619 121.119 120.500 -0.001 0.000 2.494 34 R HA 0.599 4.939 4.340 0.000 0.000 0.305 34 R C -0.917 175.373 176.300 -0.017 0.000 0.959 34 R CA -0.516 55.574 56.100 -0.017 0.000 0.864 34 R CB 0.972 31.258 30.300 -0.024 0.000 1.159 34 R HN 0.131 nan 8.270 nan 0.000 0.446 35 T N 3.345 117.872 114.554 -0.045 0.000 2.744 35 T HA 0.347 4.698 4.350 0.000 0.000 0.291 35 T C -0.075 174.519 174.700 -0.176 0.000 0.957 35 T CA -0.624 61.452 62.100 -0.041 0.000 1.002 35 T CB 0.938 69.825 68.868 0.033 0.000 0.919 35 T HN 0.384 nan 8.240 nan 0.000 0.468 36 L N 3.635 124.793 121.223 -0.109 0.000 2.329 36 L HA 0.425 4.765 4.340 0.000 0.000 0.279 36 L C -0.605 176.259 176.870 -0.011 0.000 1.014 36 L CA -0.562 54.180 54.840 -0.164 0.000 0.814 36 L CB 1.104 43.085 42.059 -0.130 0.000 1.257 36 L HN 0.739 nan 8.230 nan 0.000 0.424 37 H N 5.903 124.953 119.070 -0.033 0.000 2.623 37 H HA 0.348 4.904 4.556 0.000 0.000 0.299 37 H C -0.208 175.120 175.328 0.001 0.000 1.052 37 H CA -0.960 55.083 56.048 -0.009 0.000 1.231 37 H CB 0.905 30.684 29.762 0.028 0.000 1.389 37 H HN 0.406 nan 8.280 nan 0.000 0.469 38 I N 3.533 124.078 120.570 -0.043 0.000 2.566 38 I HA -0.054 4.116 4.170 0.000 0.000 0.286 38 I C 0.921 177.098 176.117 0.099 0.000 1.060 38 I CA 0.156 61.268 61.300 -0.314 0.000 2.222 38 I CB -1.765 35.991 38.000 -0.406 0.000 1.534 38 I HN 0.472 nan 8.210 nan 0.000 0.987 39 S N 1.947 117.877 115.700 0.384 0.000 2.572 39 S HA 0.080 4.550 4.470 0.000 0.000 0.279 39 S C 1.182 176.020 174.600 0.396 0.000 1.341 39 S CA -0.482 57.926 58.200 0.347 0.000 1.043 39 S CB 1.353 64.768 63.200 0.358 0.000 0.887 39 S HN 0.651 nan 8.310 nan 0.000 0.516 40 E N 0.956 121.290 120.200 0.222 0.000 2.442 40 E HA 0.067 4.418 4.350 0.000 0.000 0.195 40 E C -1.330 175.320 176.600 0.084 0.000 1.030 40 E CA -0.193 56.307 56.400 0.167 0.000 0.869 40 E CB -1.095 28.666 29.700 0.102 0.000 0.857 40 E HN 0.527 nan 8.360 nan 0.000 0.505 41 P HA -0.105 nan 4.420 nan 0.000 0.216 41 P C 0.789 177.943 177.300 -0.244 0.000 1.153 41 P CA 1.105 64.136 63.100 -0.115 0.000 0.848 41 P CB -0.110 31.500 31.700 -0.150 0.000 0.787 42 F N -2.648 117.226 119.950 -0.127 0.000 2.270 42 F HA -0.026 4.502 4.527 0.000 0.000 0.295 42 F C 1.882 177.417 175.800 -0.441 0.000 1.087 42 F CA 1.163 58.949 58.000 -0.356 0.000 1.365 42 F CB -0.792 37.859 39.000 -0.581 0.000 1.056 42 F HN -0.135 nan 8.300 nan 0.000 0.506 43 Y N -0.341 120.065 120.300 0.178 0.000 2.458 43 Y HA 0.180 4.730 4.550 0.000 0.000 0.256 43 Y C 1.497 177.432 175.900 0.058 0.000 1.159 43 Y CA -0.508 57.657 58.100 0.108 0.000 1.261 43 Y CB -0.829 37.690 38.460 0.098 0.000 1.119 43 Y HN -0.162 nan 8.280 nan 0.000 0.524 44 S N 0.188 115.964 115.700 0.127 0.000 2.572 44 S HA 0.512 4.982 4.470 0.000 0.000 0.262 44 S C 0.528 175.159 174.600 0.052 0.000 1.375 44 S CA 0.253 58.494 58.200 0.070 0.000 0.996 44 S CB 0.879 64.093 63.200 0.023 0.000 0.892 44 S HN 0.506 nan 8.310 nan 0.000 0.562 45 G N -0.173 108.652 108.800 0.041 0.000 2.325 45 G HA2 0.340 4.300 3.960 0.000 0.000 0.297 45 G HA3 0.340 4.300 3.960 0.000 0.000 0.297 45 G C -1.578 173.342 174.900 0.033 0.000 1.448 45 G CA -1.085 44.037 45.100 0.038 0.000 0.838 45 G HN 0.825 nan 8.290 nan 0.000 0.579 46 K N 0.569 120.988 120.400 0.031 0.000 2.339 46 K HA 0.455 4.775 4.320 0.000 0.000 0.286 46 K C 0.381 176.997 176.600 0.027 0.000 1.050 46 K CA -0.137 56.166 56.287 0.027 0.000 0.956 46 K CB 0.741 33.257 32.500 0.026 0.000 0.990 46 K HN 0.479 nan 8.250 nan 0.000 0.475 47 S N 6.132 121.846 115.700 0.024 0.000 2.481 47 S HA 0.311 4.781 4.470 0.000 0.000 0.276 47 S C -0.178 174.433 174.600 0.019 0.000 1.247 47 S CA -0.666 57.547 58.200 0.022 0.000 1.053 47 S CB 0.038 63.249 63.200 0.020 0.000 0.925 47 S HN 0.655 nan 8.310 nan 0.000 0.491 48 M N 2.668 122.279 119.600 0.019 0.000 2.622 48 M HA 0.618 5.098 4.480 0.000 0.000 0.276 48 M C -1.196 175.112 176.300 0.013 0.000 1.265 48 M CA -0.919 54.390 55.300 0.015 0.000 0.850 48 M CB 1.359 33.968 32.600 0.016 0.000 1.720 48 M HN 0.349 nan 8.290 nan 0.000 0.465 49 E N 1.463 121.670 120.200 0.011 0.000 2.373 49 E HA 0.185 4.535 4.350 0.000 0.000 0.267 49 E C -1.990 174.616 176.600 0.009 0.000 1.032 49 E CA -1.478 54.927 56.400 0.009 0.000 0.889 49 E CB 0.626 30.331 29.700 0.007 0.000 0.984 49 E HN 0.414 nan 8.360 nan 0.000 0.425 50 P HA -0.246 nan 4.420 nan 0.000 0.216 50 P C 0.900 178.204 177.300 0.007 0.000 1.153 50 P CA 1.214 64.319 63.100 0.008 0.000 0.858 50 P CB 0.204 31.907 31.700 0.006 0.000 0.789 51 D N -0.961 119.443 120.400 0.005 0.000 2.133 51 D HA -0.209 4.431 4.640 0.000 0.000 0.195 51 D C 2.101 178.404 176.300 0.005 0.000 0.997 51 D CA 1.067 55.069 54.000 0.004 0.000 0.840 51 D CB -0.035 40.767 40.800 0.004 0.000 0.947 51 D HN 0.047 nan 8.370 nan 0.000 0.452 52 R N 0.083 120.587 120.500 0.007 0.000 2.090 52 R HA -0.028 4.312 4.340 0.000 0.000 0.228 52 R C 2.277 178.583 176.300 0.010 0.000 1.110 52 R CA 1.069 57.174 56.100 0.007 0.000 0.973 52 R CB -0.070 30.235 30.300 0.008 0.000 0.869 52 R HN 0.065 nan 8.270 nan 0.000 0.440 53 A N 0.887 123.714 122.820 0.011 0.000 1.877 53 A HA -0.117 4.203 4.320 0.000 0.000 0.216 53 A C 2.347 179.938 177.584 0.012 0.000 1.186 53 A CA 1.668 53.713 52.037 0.014 0.000 0.620 53 A CB -0.843 18.166 19.000 0.016 0.000 0.822 53 A HN 0.493 nan 8.150 nan 0.000 0.443 54 A N -0.326 122.499 122.820 0.008 0.000 1.908 54 A HA -0.222 4.098 4.320 0.000 0.000 0.218 54 A C 2.187 179.774 177.584 0.006 0.000 1.181 54 A CA 2.106 54.146 52.037 0.006 0.000 0.627 54 A CB -0.467 18.535 19.000 0.003 0.000 0.818 54 A HN 0.520 nan 8.150 nan 0.000 0.445 55 K N -0.678 119.725 120.400 0.005 0.000 2.057 55 K HA -0.160 4.161 4.320 0.000 0.000 0.206 55 K C 1.993 178.596 176.600 0.005 0.000 1.050 55 K CA 1.601 57.890 56.287 0.003 0.000 0.935 55 K CB -0.141 32.360 32.500 0.002 0.000 0.715 55 K HN 0.215 nan 8.250 nan 0.000 0.439 56 K N 0.997 121.402 120.400 0.009 0.000 2.103 56 K HA -0.060 4.260 4.320 0.000 0.000 0.207 56 K C 1.965 178.579 176.600 0.022 0.000 1.048 56 K CA 0.862 57.158 56.287 0.015 0.000 0.930 56 K CB -0.154 32.358 32.500 0.021 0.000 0.716 56 K HN 0.138 nan 8.250 nan 0.000 0.444 57 I N 0.590 121.172 120.570 0.020 0.000 2.163 57 I HA -0.221 3.950 4.170 0.000 0.000 0.240 57 I C 2.088 178.217 176.117 0.020 0.000 1.081 57 I CA 1.312 62.626 61.300 0.023 0.000 1.353 57 I CB -0.758 37.251 38.000 0.015 0.000 1.054 57 I HN 0.204 nan 8.210 nan 0.000 0.407 58 R N 0.524 121.031 120.500 0.010 0.000 2.096 58 R HA -0.225 4.116 4.340 0.000 0.000 0.240 58 R C 2.153 178.453 176.300 -0.001 0.000 1.139 58 R CA 1.823 57.926 56.100 0.005 0.000 0.952 58 R CB -0.264 30.035 30.300 -0.000 0.000 0.854 58 R HN 0.478 nan 8.270 nan 0.000 0.436 59 E N -0.302 119.895 120.200 -0.006 0.000 2.106 59 E HA -0.157 4.193 4.350 0.000 0.000 0.192 59 E C 1.946 178.519 176.600 -0.046 0.000 0.984 59 E CA 1.035 57.418 56.400 -0.028 0.000 0.806 59 E CB -0.032 29.651 29.700 -0.028 0.000 0.750 59 E HN 0.380 nan 8.360 nan 0.000 0.458 60 A N 0.776 123.598 122.820 0.004 0.000 1.897 60 A HA -0.111 4.209 4.320 0.000 0.000 0.215 60 A C 2.474 180.113 177.584 0.092 0.000 1.181 60 A CA 0.907 52.981 52.037 0.061 0.000 0.620 60 A CB -0.581 18.529 19.000 0.183 0.000 0.821 60 A HN 0.095 nan 8.150 nan 0.000 0.443 61 V N 0.855 120.813 119.914 0.074 0.000 2.233 61 V HA -0.334 3.786 4.120 0.000 0.000 0.247 61 V C 2.773 178.884 176.094 0.028 0.000 1.050 61 V CA 2.198 64.538 62.300 0.067 0.000 1.010 61 V CB -0.995 30.852 31.823 0.040 0.000 0.637 61 V HN 0.637 nan 8.190 nan 0.000 0.444 62 Q N 0.770 120.565 119.800 -0.009 0.000 2.133 62 Q HA -0.294 4.046 4.340 0.000 0.000 0.208 62 Q C 2.118 178.077 176.000 -0.069 0.000 0.991 62 Q CA 2.353 58.138 55.803 -0.030 0.000 0.867 62 Q CB -0.565 28.150 28.738 -0.038 0.000 0.911 62 Q HN 0.977 nan 8.270 nan 0.000 0.417 63 E N -0.998 119.110 120.200 -0.154 0.000 2.318 63 E HA -0.088 4.262 4.350 0.000 0.000 0.193 63 E C 0.937 177.342 176.600 -0.324 0.000 0.998 63 E CA 0.481 56.711 56.400 -0.284 0.000 0.859 63 E CB -0.081 29.356 29.700 -0.438 0.000 0.812 63 E HN 0.302 nan 8.360 nan 0.000 0.492 64 Y N 0.675 120.975 120.300 -0.000 0.000 2.462 64 Y HA 0.274 4.824 4.550 0.000 0.000 0.253 64 Y C 1.835 177.739 175.900 0.007 0.000 1.095 64 Y CA -0.129 57.972 58.100 0.001 0.000 1.283 64 Y CB 0.342 38.800 38.460 -0.002 0.000 1.138 64 Y HN 0.084 nan 8.280 nan 0.000 0.522 65 E N 0.780 121.058 120.200 0.130 0.000 2.160 65 E HA -0.232 4.119 4.350 0.000 0.000 0.195 65 E C 0.874 177.518 176.600 0.073 0.000 0.991 65 E CA 1.743 58.196 56.400 0.089 0.000 0.810 65 E CB 0.088 29.821 29.700 0.055 0.000 0.742 65 E HN 0.483 nan 8.360 nan 0.000 0.466 66 D N -0.017 120.421 120.400 0.063 0.000 2.078 66 D HA -0.131 4.509 4.640 0.000 0.000 0.193 66 D C 1.589 177.928 176.300 0.065 0.000 0.990 66 D CA 1.237 55.269 54.000 0.054 0.000 0.827 66 D CB 0.101 40.923 40.800 0.036 0.000 0.975 66 D HN 0.156 nan 8.370 nan 0.000 0.451 67 E N -0.719 119.534 120.200 0.087 0.000 2.415 67 E HA 0.050 4.400 4.350 0.000 0.000 0.197 67 E C -0.001 176.646 176.600 0.078 0.000 1.007 67 E CA 0.462 56.912 56.400 0.083 0.000 0.890 67 E CB 0.561 30.318 29.700 0.095 0.000 0.891 67 E HN 0.100 nan 8.360 nan 0.000 0.496 68 K N 0.509 120.965 120.400 0.094 0.000 2.444 68 K HA 0.334 4.654 4.320 0.000 0.000 0.252 68 K C -0.540 176.095 176.600 0.057 0.000 0.993 68 K CA -0.550 55.771 56.287 0.057 0.000 0.847 68 K CB 1.735 34.241 32.500 0.011 0.000 1.340 68 K HN -0.210 nan 8.250 nan 0.000 0.446 69 T N 1.165 115.745 114.554 0.043 0.000 2.851 69 T HA 0.245 4.595 4.350 0.000 0.000 0.298 69 T C 0.025 174.760 174.700 0.058 0.000 0.977 69 T CA -0.404 61.735 62.100 0.066 0.000 1.126 69 T CB 0.495 69.409 68.868 0.077 0.000 0.916 69 T HN 0.148 nan 8.240 nan 0.000 0.529 70 V N 2.913 122.871 119.914 0.073 0.000 2.370 70 V HA 0.670 4.790 4.120 0.000 0.000 0.283 70 V C 0.242 176.343 176.094 0.010 0.000 1.023 70 V CA -1.035 61.287 62.300 0.036 0.000 0.857 70 V CB 1.254 33.106 31.823 0.049 0.000 0.985 70 V HN 1.050 nan 8.190 nan 0.000 0.443 71 A N 6.816 129.599 122.820 -0.062 0.000 2.288 71 A HA 0.827 5.147 4.320 0.000 0.000 0.320 71 A C -0.562 176.884 177.584 -0.231 0.000 1.217 71 A CA -0.503 51.364 52.037 -0.282 0.000 0.840 71 A CB 0.457 19.311 19.000 -0.243 0.000 1.179 71 A HN 0.658 nan 8.150 nan 0.000 0.504 72 I N 2.462 122.858 120.570 -0.289 0.000 2.339 72 I HA 0.302 4.472 4.170 0.000 0.000 0.290 72 I C -0.414 175.579 176.117 -0.206 0.000 0.994 72 I CA -0.258 60.936 61.300 -0.177 0.000 1.191 72 I CB 0.900 38.823 38.000 -0.128 0.000 1.343 72 I HN 0.694 nan 8.210 nan 0.000 0.458 73 N N 4.493 123.118 118.700 -0.125 0.000 2.314 73 N HA 0.746 5.487 4.740 0.000 0.000 0.294 73 N C -0.941 174.554 175.510 -0.025 0.000 1.029 73 N CA -0.542 52.456 53.050 -0.086 0.000 0.845 73 N CB 2.766 41.245 38.487 -0.014 0.000 1.321 73 N HN 0.768 nan 8.380 nan 0.000 0.481 74 A N 2.045 124.842 122.820 -0.039 0.000 2.408 74 A HA 0.620 4.940 4.320 0.000 0.000 0.295 74 A C -1.698 175.951 177.584 0.109 0.000 1.040 74 A CA -0.441 51.609 52.037 0.021 0.000 0.707 74 A CB 1.063 20.047 19.000 -0.028 0.000 1.235 74 A HN 0.538 nan 8.150 nan 0.000 0.418 75 L N 2.285 123.601 121.223 0.155 0.000 2.372 75 L HA 0.832 5.173 4.340 0.000 0.000 0.274 75 L C 0.182 177.091 176.870 0.065 0.000 0.988 75 L CA 1.252 56.190 54.840 0.163 0.000 0.833 75 L CB 1.438 43.600 42.059 0.172 0.000 1.236 75 L HN 2.003 nan 8.230 nan 0.000 0.410 76 G N 3.187 112.011 108.800 0.040 0.000 2.484 76 G HA2 -0.110 3.850 3.960 0.000 0.000 0.685 76 G HA3 -0.110 3.850 3.960 0.000 0.000 0.685 76 G C 0.094 174.997 174.900 0.005 0.000 1.294 76 G CA -0.036 45.068 45.100 0.006 0.000 0.879 76 G HN 0.754 nan 8.290 nan 0.000 0.646 77 E N -0.474 119.722 120.200 -0.006 0.000 2.085 77 E HA -0.156 4.194 4.350 0.000 0.000 0.194 77 E C 2.542 179.141 176.600 -0.002 0.000 0.994 77 E CA 1.664 58.060 56.400 -0.007 0.000 0.801 77 E CB -0.013 29.680 29.700 -0.012 0.000 0.743 77 E HN 0.467 nan 8.360 nan 0.000 0.453 78 L N 0.528 121.751 121.223 0.000 0.000 2.068 78 L HA 0.035 4.375 4.340 0.000 0.000 0.204 78 L C 2.236 179.110 176.870 0.007 0.000 1.076 78 L CA 1.943 56.785 54.840 0.003 0.000 0.753 78 L CB -0.782 41.280 42.059 0.004 0.000 0.910 78 L HN 0.124 nan 8.230 nan 0.000 0.439 79 A N -1.077 121.751 122.820 0.012 0.000 1.892 79 A HA -0.292 4.028 4.320 0.000 0.000 0.218 79 A C 2.370 179.958 177.584 0.007 0.000 1.188 79 A CA 2.192 54.240 52.037 0.017 0.000 0.631 79 A CB -1.535 17.486 19.000 0.034 0.000 0.822 79 A HN 0.626 nan 8.150 nan 0.000 0.447 80 C N -0.093 119.209 119.300 0.003 0.000 2.450 80 C HA -0.024 4.436 4.460 0.000 0.000 0.279 80 C C 3.348 178.332 174.990 -0.009 0.000 1.335 80 C CA 1.071 60.083 59.018 -0.009 0.000 1.749 80 C CB -1.234 26.500 27.740 -0.010 0.000 1.963 80 C HN 0.815 nan 8.230 nan 0.000 0.501 81 S N 1.109 116.806 115.700 -0.005 0.000 2.402 81 S HA -0.113 4.358 4.470 0.000 0.000 0.229 81 S C 1.672 176.271 174.600 -0.003 0.000 1.021 81 S CA 1.648 59.846 58.200 -0.004 0.000 0.974 81 S CB -0.723 62.475 63.200 -0.002 0.000 0.800 81 S HN 0.412 nan 8.310 nan 0.000 0.484 82 V N 1.787 121.700 119.914 -0.001 0.000 2.343 82 V HA -0.128 3.992 4.120 0.000 0.000 0.247 82 V C 2.679 178.771 176.094 -0.003 0.000 1.051 82 V CA 1.603 63.903 62.300 0.000 0.000 1.036 82 V CB -0.842 30.984 31.823 0.005 0.000 0.654 82 V HN 0.466 nan 8.190 nan 0.000 0.451 83 V N -0.215 119.694 119.914 -0.009 0.000 2.287 83 V HA -0.233 3.887 4.120 0.000 0.000 0.248 83 V C 2.417 178.503 176.094 -0.013 0.000 1.053 83 V CA 2.002 64.293 62.300 -0.015 0.000 1.027 83 V CB -0.511 31.295 31.823 -0.029 0.000 0.646 83 V HN 0.415 nan 8.190 nan 0.000 0.447 84 V N 0.183 120.090 119.914 -0.012 0.000 2.358 84 V HA -0.231 3.889 4.120 0.000 0.000 0.246 84 V C 2.256 178.347 176.094 -0.006 0.000 1.047 84 V CA 2.118 64.413 62.300 -0.009 0.000 1.035 84 V CB -0.729 31.089 31.823 -0.008 0.000 0.658 84 V HN 0.543 nan 8.190 nan 0.000 0.452 85 D N 0.716 121.113 120.400 -0.004 0.000 2.178 85 D HA -0.102 4.538 4.640 0.000 0.000 0.201 85 D C 2.067 178.366 176.300 -0.002 0.000 0.980 85 D CA 1.530 55.529 54.000 -0.002 0.000 0.842 85 D CB -0.258 40.541 40.800 -0.001 0.000 0.948 85 D HN 0.470 nan 8.370 nan 0.000 0.472 86 A N 0.026 122.844 122.820 -0.002 0.000 2.209 86 A HA 0.309 4.629 4.320 0.000 0.000 0.212 86 A C 1.709 179.292 177.584 -0.002 0.000 1.158 86 A CA 1.083 53.119 52.037 -0.001 0.000 0.742 86 A CB -0.440 18.560 19.000 -0.001 0.000 0.790 86 A HN 0.253 nan 8.150 nan 0.000 0.472 87 G N -1.166 107.632 108.800 -0.003 0.000 2.246 87 G HA2 -0.230 3.731 3.960 0.000 0.000 0.273 87 G HA3 -0.230 3.731 3.960 0.000 0.000 0.273 87 G C 0.440 175.338 174.900 -0.003 0.000 1.055 87 G CA 0.554 45.652 45.100 -0.003 0.000 0.851 87 G HN 0.528 nan 8.290 nan 0.000 0.500 88 L N -1.462 119.758 121.223 -0.006 0.000 2.672 88 L HA 0.635 4.975 4.340 0.000 0.000 0.236 88 L C 1.349 178.213 176.870 -0.011 0.000 1.092 88 L CA 0.821 55.657 54.840 -0.007 0.000 0.887 88 L CB 0.245 42.298 42.059 -0.010 0.000 1.168 88 L HN 0.586 nan 8.230 nan 0.000 0.502 89 A N 0.139 122.952 122.820 -0.013 0.000 2.564 89 A HA 0.798 5.118 4.320 0.000 0.000 0.288 89 A C -0.992 176.586 177.584 -0.010 0.000 1.164 89 A CA -0.662 51.367 52.037 -0.014 0.000 0.712 89 A CB 1.331 20.316 19.000 -0.024 0.000 1.303 89 A HN 0.057 nan 8.150 nan 0.000 0.418 90 R N 0.022 120.517 120.500 -0.009 0.000 2.668 90 R HA 0.436 4.776 4.340 0.000 0.000 0.279 90 R C 0.060 176.355 176.300 -0.007 0.000 0.976 90 R CA -0.654 55.442 56.100 -0.006 0.000 0.978 90 R CB 1.307 31.605 30.300 -0.003 0.000 1.133 90 R HN 0.866 nan 8.270 nan 0.000 0.484 91 E N 1.136 121.333 120.200 -0.005 0.000 2.147 91 E HA -0.287 4.063 4.350 0.000 0.000 0.199 91 E C 0.954 177.552 176.600 -0.004 0.000 1.005 91 E CA 2.291 58.688 56.400 -0.005 0.000 0.810 91 E CB 0.010 29.708 29.700 -0.003 0.000 0.736 91 E HN 0.685 nan 8.360 nan 0.000 0.460 92 D N -0.093 120.306 120.400 -0.002 0.000 2.234 92 D HA -0.141 4.499 4.640 0.000 0.000 0.205 92 D C 1.334 177.634 176.300 0.000 0.000 0.962 92 D CA 0.735 54.735 54.000 0.000 0.000 0.855 92 D CB -0.233 40.568 40.800 0.002 0.000 0.951 92 D HN 0.165 nan 8.370 nan 0.000 0.500 93 E N -0.037 120.161 120.200 -0.003 0.000 2.265 93 E HA -0.073 4.277 4.350 0.000 0.000 0.196 93 E C 0.268 176.861 176.600 -0.011 0.000 0.996 93 E CA 0.210 56.607 56.400 -0.005 0.000 0.832 93 E CB 0.035 29.729 29.700 -0.009 0.000 0.756 93 E HN 0.398 nan 8.360 nan 0.000 0.491 94 I N 1.520 122.083 120.570 -0.012 0.000 2.598 94 I HA 0.036 4.207 4.170 0.000 0.000 0.284 94 I C 1.095 177.211 176.117 -0.001 0.000 1.140 94 I CA 0.464 61.754 61.300 -0.016 0.000 1.420 94 I CB 0.081 38.073 38.000 -0.013 0.000 1.387 94 I HN -0.103 nan 8.210 nan 0.000 0.553 95 G N 5.724 114.527 108.800 0.006 0.000 2.890 95 G HA2 0.435 4.395 3.960 0.000 0.000 0.189 95 G HA3 0.435 4.395 3.960 0.000 0.000 0.189 95 G C -0.668 174.264 174.900 0.054 0.000 1.342 95 G CA -0.141 44.982 45.100 0.037 0.000 1.026 95 G HN 0.564 nan 8.290 nan 0.000 0.579 96 E N -1.070 119.174 120.200 0.073 0.000 2.340 96 E HA 0.567 4.918 4.350 0.000 0.000 0.273 96 E C -2.199 174.408 176.600 0.011 0.000 0.891 96 E CA -0.671 55.739 56.400 0.016 0.000 0.757 96 E CB 2.479 32.155 29.700 -0.039 0.000 1.231 96 E HN 0.261 nan 8.360 nan 0.000 0.439 97 L N 2.164 123.333 121.223 -0.090 0.000 2.562 97 L HA 0.463 4.804 4.340 0.000 0.000 0.266 97 L C 0.295 177.050 176.870 -0.191 0.000 0.949 97 L CA 0.890 55.624 54.840 -0.176 0.000 0.879 97 L CB 1.714 43.507 42.059 -0.444 0.000 1.278 97 L HN 0.691 nan 8.230 nan 0.000 0.404 98 G N 3.072 111.792 108.800 -0.133 0.000 2.258 98 G HA2 0.048 4.009 3.960 0.000 0.000 0.274 98 G HA3 0.048 4.009 3.960 0.000 0.000 0.274 98 G C 1.085 175.834 174.900 -0.253 0.000 1.021 98 G CA 1.040 46.083 45.100 -0.095 0.000 0.798 98 G HN 2.252 nan 8.290 nan 0.000 0.507 99 G N -3.555 104.849 108.800 -0.661 0.000 2.176 99 G HA2 0.062 4.023 3.960 0.000 0.000 0.232 99 G HA3 0.062 4.023 3.960 0.000 0.000 0.232 99 G C 0.206 174.876 174.900 -0.383 0.000 0.986 99 G CA 0.396 45.020 45.100 -0.794 0.000 0.643 99 G HN 1.626 nan 8.290 nan 0.000 0.522 100 V N 1.137 120.892 119.914 -0.265 0.000 2.789 100 V HA 0.609 4.729 4.120 0.000 0.000 0.311 100 V C -2.139 173.906 176.094 -0.083 0.000 1.073 100 V CA -1.838 60.376 62.300 -0.142 0.000 0.921 100 V CB 2.425 34.180 31.823 -0.113 0.000 1.009 100 V HN 0.050 nan 8.190 nan 0.000 0.426 101 P HA 0.114 nan 4.420 nan 0.000 0.266 101 P C -0.884 176.469 177.300 0.088 0.000 1.193 101 P CA 0.447 63.552 63.100 0.007 0.000 0.770 101 P CB 0.154 31.853 31.700 -0.003 0.000 0.836 102 H N 0.645 119.695 119.070 -0.033 0.000 3.029 102 H HA 0.445 5.001 4.556 0.000 0.000 0.358 102 H C -1.920 173.402 175.328 -0.009 0.000 1.129 102 H CA -0.730 55.307 56.048 -0.017 0.000 1.230 102 H CB 1.515 31.266 29.762 -0.018 0.000 1.827 102 H HN 0.079 nan 8.280 nan 0.000 0.530 103 V N 4.766 124.362 119.914 -0.530 0.000 2.588 103 V HA 0.251 4.371 4.120 0.000 0.000 0.304 103 V C -0.521 175.221 176.094 -0.586 0.000 1.042 103 V CA -0.541 61.505 62.300 -0.423 0.000 0.877 103 V CB 1.924 33.630 31.823 -0.195 0.000 0.996 103 V HN 0.759 nan 8.190 nan 0.000 0.425 104 Q N 5.872 125.432 119.800 -0.401 0.000 2.589 104 Q HA 0.700 5.040 4.340 0.000 0.000 0.245 104 Q C -1.099 174.794 176.000 -0.178 0.000 0.931 104 Q CA -0.456 55.181 55.803 -0.276 0.000 0.730 104 Q CB 1.437 30.092 28.738 -0.139 0.000 1.315 104 Q HN 0.883 nan 8.270 nan 0.000 0.469 105 M N 0.428 119.866 119.600 -0.271 0.000 2.719 105 M HA 0.677 5.157 4.480 0.000 0.000 0.291 105 M C -1.523 174.503 176.300 -0.457 0.000 1.264 105 M CA -1.012 54.179 55.300 -0.180 0.000 0.811 105 M CB 2.017 34.575 32.600 -0.069 0.000 1.756 105 M HN 0.307 nan 8.290 nan 0.000 0.464 106 Y N -0.047 120.250 120.300 -0.006 0.000 2.504 106 Y HA 0.632 5.182 4.550 0.000 0.000 0.344 106 Y C -1.038 174.863 175.900 0.003 0.000 1.023 106 Y CA -0.806 57.294 58.100 0.001 0.000 1.020 106 Y CB 2.140 40.601 38.460 0.002 0.000 1.282 106 Y HN 0.543 nan 8.280 nan 0.000 0.454 107 I N 4.574 125.235 120.570 0.152 0.000 2.371 107 I HA 0.218 4.388 4.170 0.000 0.000 0.282 107 I C -1.179 175.001 176.117 0.105 0.000 1.031 107 I CA -0.576 60.784 61.300 0.101 0.000 1.180 107 I CB 0.472 38.511 38.000 0.064 0.000 1.336 107 I HN 0.260 nan 8.210 nan 0.000 0.467 108 L N 8.761 130.037 121.223 0.089 0.000 2.349 108 L HA 0.421 4.761 4.340 0.000 0.000 0.275 108 L C -1.748 175.148 176.870 0.044 0.000 1.115 108 L CA -2.034 52.842 54.840 0.060 0.000 0.820 108 L CB -0.287 41.790 42.059 0.030 0.000 1.135 108 L HN 0.355 nan 8.230 nan 0.000 0.445 109 P HA 0.193 nan 4.420 nan 0.000 0.271 109 P C -0.521 176.795 177.300 0.026 0.000 1.216 109 P CA -0.459 62.663 63.100 0.037 0.000 0.771 109 P CB 0.726 32.449 31.700 0.037 0.000 0.864 110 R N 1.833 122.348 120.500 0.025 0.000 2.500 110 R HA 0.300 4.640 4.340 0.000 0.000 0.277 110 R C 0.423 176.739 176.300 0.027 0.000 1.026 110 R CA -0.835 55.275 56.100 0.018 0.000 1.058 110 R CB 0.491 30.796 30.300 0.008 0.000 1.078 110 R HN 0.541 nan 8.270 nan 0.000 0.509 111 E N 2.981 123.196 120.200 0.024 0.000 2.413 111 E HA 0.054 4.404 4.350 0.000 0.000 0.263 111 E C -1.711 174.927 176.600 0.063 0.000 1.015 111 E CA -0.986 55.437 56.400 0.038 0.000 0.916 111 E CB 0.304 30.024 29.700 0.033 0.000 0.947 111 E HN 0.274 nan 8.360 nan 0.000 0.440 112 P HA -0.023 nan 4.420 nan 0.000 0.271 112 P C -0.965 176.446 177.300 0.185 0.000 1.216 112 P CA -0.040 63.124 63.100 0.107 0.000 0.776 112 P CB 0.366 32.108 31.700 0.071 0.000 0.881 113 F N 3.849 123.802 119.950 0.005 0.000 2.350 113 F HA 0.142 4.669 4.527 0.001 0.000 0.365 113 F C 1.081 176.883 175.800 0.003 0.000 1.122 113 F CA -1.293 56.710 58.000 0.004 0.000 1.139 113 F CB 0.358 39.361 39.000 0.004 0.000 1.220 113 F HN 0.137 nan 8.300 nan 0.000 0.499 114 L N 4.283 125.449 121.223 -0.095 0.000 2.131 114 L HA -0.092 4.248 4.340 0.000 0.000 0.210 114 L C 1.429 178.087 176.870 -0.355 0.000 1.092 114 L CA 1.923 56.661 54.840 -0.170 0.000 0.759 114 L CB -0.444 41.562 42.059 -0.089 0.000 0.903 114 L HN 0.560 nan 8.230 nan 0.000 0.435 115 E N 0.028 119.784 120.200 -0.740 0.000 2.403 115 E HA 0.213 4.563 4.350 0.000 0.000 0.187 115 E C 0.941 177.068 176.600 -0.788 0.000 1.073 115 E CA 0.340 56.312 56.400 -0.714 0.000 0.888 115 E CB -0.292 29.027 29.700 -0.635 0.000 1.035 115 E HN 0.530 nan 8.360 nan 0.000 0.471 116 G N 0.000 108.391 108.800 -0.682 0.000 5.446 116 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 116 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 116 G CA 0.000 44.987 45.100 -0.188 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925