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 2xhj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNSITVRARG VNGQESVSLQ VGGTTVQTWT LTTAXQDYTA STSLTGEIRV DATA SEQUENCE AFTNDATGRD VQVDYIVVNG QTRQAENQSV NTGVWANNQc GGSGNSEWLH DATA SEQUENCE cNGYISFGNV SLEHHHHHH 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.210 58.200 0.016 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 N N 1.694 120.407 118.700 0.022 0.000 2.499 2 N HA 0.467 5.202 4.740 -0.009 0.000 0.281 2 N C -0.426 175.102 175.510 0.031 0.000 1.098 2 N CA -0.202 52.864 53.050 0.026 0.000 0.979 2 N CB 1.595 40.097 38.487 0.025 0.000 1.121 2 N HN 0.845 nan 8.380 nan 0.000 0.466 3 S N 1.380 117.099 115.700 0.031 0.000 2.442 3 S HA 0.641 5.106 4.470 -0.009 0.000 0.297 3 S C -0.048 174.573 174.600 0.035 0.000 1.131 3 S CA -0.796 57.425 58.200 0.036 0.000 1.092 3 S CB 0.631 63.848 63.200 0.030 0.000 0.998 3 S HN 0.408 nan 8.310 nan 0.000 0.478 4 I N 2.590 123.189 120.570 0.048 0.000 2.466 4 I HA 0.345 4.510 4.170 -0.009 0.000 0.289 4 I C -0.502 175.643 176.117 0.046 0.000 1.026 4 I CA -0.499 60.824 61.300 0.039 0.000 1.078 4 I CB 2.444 40.472 38.000 0.048 0.000 1.249 4 I HN 0.580 nan 8.210 nan 0.000 0.429 5 T N 5.401 119.959 114.554 0.008 0.000 2.797 5 T HA 0.507 4.851 4.350 -0.009 0.000 0.279 5 T C -0.288 174.367 174.700 -0.074 0.000 0.991 5 T CA -0.490 61.596 62.100 -0.023 0.000 0.979 5 T CB 2.004 70.869 68.868 -0.006 0.000 0.943 5 T HN 0.164 nan 8.240 nan 0.000 0.444 6 V N 3.854 123.679 119.914 -0.148 0.000 2.417 6 V HA 0.527 4.642 4.120 -0.009 0.000 0.291 6 V C 0.193 176.155 176.094 -0.221 0.000 1.024 6 V CA -0.906 61.272 62.300 -0.204 0.000 0.861 6 V CB 1.500 33.203 31.823 -0.201 0.000 0.985 6 V HN 0.709 nan 8.190 nan 0.000 0.436 7 R N 3.530 123.827 120.500 -0.339 0.000 2.288 7 R HA 0.768 5.103 4.340 -0.009 0.000 0.326 7 R C -0.579 175.524 176.300 -0.328 0.000 0.959 7 R CA -0.010 55.836 56.100 -0.423 0.000 0.834 7 R CB 1.129 30.897 30.300 -0.886 0.000 1.157 7 R HN 0.913 nan 8.270 nan 0.000 0.470 8 A N 4.036 126.755 122.820 -0.169 0.000 2.602 8 A HA 0.725 5.040 4.320 -0.009 0.000 0.290 8 A C -1.438 176.088 177.584 -0.096 0.000 1.114 8 A CA -1.064 50.874 52.037 -0.166 0.000 0.683 8 A CB 1.515 20.412 19.000 -0.171 0.000 1.281 8 A HN 0.862 nan 8.150 nan 0.000 0.416 9 R N -0.117 120.287 120.500 -0.159 0.000 2.739 9 R HA 0.764 5.099 4.340 -0.009 0.000 0.271 9 R C -0.135 176.074 176.300 -0.152 0.000 1.010 9 R CA -0.377 55.653 56.100 -0.117 0.000 0.897 9 R CB 1.498 31.730 30.300 -0.115 0.000 1.236 9 R HN 1.266 nan 8.270 nan 0.000 0.466 10 G N -0.068 108.678 108.800 -0.091 0.000 2.417 10 G HA2 0.422 4.377 3.960 -0.009 0.000 0.334 10 G HA3 0.422 4.377 3.960 -0.009 0.000 0.334 10 G C 0.686 175.579 174.900 -0.013 0.000 1.150 10 G CA -0.498 44.552 45.100 -0.083 0.000 0.923 10 G HN 0.616 nan 8.290 nan 0.000 0.485 11 V N -0.609 119.325 119.914 0.034 0.000 2.591 11 V HA 0.007 4.121 4.120 -0.009 0.000 0.249 11 V C 1.440 177.570 176.094 0.060 0.000 1.053 11 V CA 1.835 64.188 62.300 0.088 0.000 1.068 11 V CB -0.286 31.632 31.823 0.159 0.000 0.689 11 V HN 0.686 nan 8.190 nan 0.000 0.462 12 N N 0.035 118.765 118.700 0.050 0.000 2.159 12 N HA 0.262 4.997 4.740 -0.009 0.000 0.217 12 N C 1.354 176.890 175.510 0.042 0.000 1.223 12 N CA 0.556 53.634 53.050 0.047 0.000 0.896 12 N CB 0.698 39.216 38.487 0.051 0.000 1.064 12 N HN 0.890 nan 8.380 nan 0.000 0.518 13 G N 0.665 109.488 108.800 0.038 0.000 2.162 13 G HA2 -0.338 3.617 3.960 -0.009 0.000 0.260 13 G HA3 -0.338 3.617 3.960 -0.009 0.000 0.260 13 G C 0.603 175.534 174.900 0.052 0.000 0.976 13 G CA 0.657 45.781 45.100 0.040 0.000 0.655 13 G HN 0.497 nan 8.290 nan 0.000 0.533 14 Q N -0.362 119.476 119.800 0.064 0.000 2.356 14 Q HA 0.224 4.559 4.340 -0.009 0.000 0.205 14 Q C 0.437 176.505 176.000 0.113 0.000 0.901 14 Q CA 0.197 56.048 55.803 0.080 0.000 0.938 14 Q CB 0.375 29.162 28.738 0.081 0.000 1.081 14 Q HN 0.661 nan 8.270 nan 0.000 0.517 15 E N 0.984 121.252 120.200 0.112 0.000 2.360 15 E HA 0.148 4.492 4.350 -0.009 0.000 0.269 15 E C -0.746 175.946 176.600 0.153 0.000 1.022 15 E CA 0.061 56.567 56.400 0.178 0.000 0.887 15 E CB 1.231 30.918 29.700 -0.021 0.000 0.990 15 E HN -0.130 nan 8.360 nan 0.000 0.426 16 S N 2.101 117.949 115.700 0.246 0.000 2.454 16 S HA 0.621 5.086 4.470 -0.009 0.000 0.306 16 S C -0.872 173.867 174.600 0.232 0.000 1.100 16 S CA -0.799 57.505 58.200 0.174 0.000 1.087 16 S CB 0.518 63.791 63.200 0.122 0.000 1.019 16 S HN 0.399 nan 8.310 nan 0.000 0.480 17 V N 2.219 122.226 119.914 0.155 0.000 2.823 17 V HA 0.888 5.003 4.120 -0.009 0.000 0.312 17 V C -0.443 175.734 176.094 0.139 0.000 1.072 17 V CA -0.592 61.812 62.300 0.173 0.000 0.937 17 V CB 1.787 33.689 31.823 0.132 0.000 1.013 17 V HN 0.723 nan 8.190 nan 0.000 0.430 18 S N 3.557 119.324 115.700 0.113 0.000 2.500 18 S HA 0.695 5.160 4.470 -0.009 0.000 0.301 18 S C -0.758 173.890 174.600 0.079 0.000 1.092 18 S CA -0.461 57.752 58.200 0.021 0.000 1.030 18 S CB 1.453 64.646 63.200 -0.011 0.000 1.031 18 S HN 1.030 nan 8.310 nan 0.000 0.483 19 L N 4.254 125.503 121.223 0.042 0.000 2.278 19 L HA 0.408 4.743 4.340 -0.009 0.000 0.287 19 L C -0.549 176.323 176.870 0.004 0.000 1.072 19 L CA 0.507 55.399 54.840 0.087 0.000 0.819 19 L CB 0.236 42.401 42.059 0.176 0.000 1.176 19 L HN 0.631 nan 8.230 nan 0.000 0.435 20 Q N 4.178 123.987 119.800 0.015 0.000 2.337 20 Q HA 0.706 5.041 4.340 -0.009 0.000 0.266 20 Q C -1.383 174.610 176.000 -0.012 0.000 1.023 20 Q CA -0.876 54.914 55.803 -0.022 0.000 0.829 20 Q CB 2.874 31.580 28.738 -0.054 0.000 1.306 20 Q HN 0.475 nan 8.270 nan 0.000 0.449 21 V N 1.110 121.014 119.914 -0.017 0.000 2.483 21 V HA 0.513 4.628 4.120 -0.009 0.000 0.297 21 V C 0.815 176.898 176.094 -0.018 0.000 1.027 21 V CA -0.189 62.107 62.300 -0.007 0.000 0.855 21 V CB 1.383 33.209 31.823 0.006 0.000 0.995 21 V HN 1.060 nan 8.190 nan 0.000 0.424 22 G N 3.342 112.130 108.800 -0.020 0.000 2.258 22 G HA2 0.023 3.978 3.960 -0.009 0.000 0.274 22 G HA3 0.023 3.978 3.960 -0.009 0.000 0.274 22 G C 1.215 176.095 174.900 -0.033 0.000 1.021 22 G CA 1.040 46.126 45.100 -0.022 0.000 0.798 22 G HN 2.387 nan 8.290 nan 0.000 0.507 23 G N -2.918 105.851 108.800 -0.051 0.000 2.195 23 G HA2 -0.078 3.877 3.960 -0.009 0.000 0.246 23 G HA3 -0.078 3.877 3.960 -0.009 0.000 0.246 23 G C 0.343 175.215 174.900 -0.047 0.000 0.984 23 G CA 0.712 45.777 45.100 -0.057 0.000 0.633 23 G HN 1.608 nan 8.290 nan 0.000 0.525 24 T N 2.193 116.723 114.554 -0.040 0.000 2.799 24 T HA 0.533 4.877 4.350 -0.009 0.000 0.286 24 T C 0.335 175.007 174.700 -0.045 0.000 0.973 24 T CA 0.293 62.370 62.100 -0.038 0.000 1.035 24 T CB 1.521 70.371 68.868 -0.031 0.000 0.932 24 T HN 0.177 nan 8.240 nan 0.000 0.469 25 T N 3.533 118.055 114.554 -0.054 0.000 2.737 25 T HA 0.160 4.505 4.350 -0.009 0.000 0.296 25 T C 1.455 176.103 174.700 -0.087 0.000 0.922 25 T CA -0.416 61.641 62.100 -0.072 0.000 1.079 25 T CB 0.740 69.561 68.868 -0.079 0.000 0.892 25 T HN 0.352 nan 8.240 nan 0.000 0.514 26 V N 2.528 122.385 119.914 -0.096 0.000 2.599 26 V HA 0.112 4.227 4.120 -0.009 0.000 0.245 26 V C 0.683 176.667 176.094 -0.184 0.000 1.046 26 V CA 1.007 63.247 62.300 -0.099 0.000 1.065 26 V CB 0.117 31.910 31.823 -0.049 0.000 0.703 26 V HN 0.745 nan 8.190 nan 0.000 0.464 27 Q N -1.417 118.196 119.800 -0.312 0.000 2.578 27 Q HA 0.472 4.806 4.340 -0.009 0.000 0.284 27 Q C -1.308 174.219 176.000 -0.788 0.000 0.960 27 Q CA -0.241 55.198 55.803 -0.608 0.000 0.809 27 Q CB 2.332 30.576 28.738 -0.824 0.000 1.462 27 Q HN 0.211 nan 8.270 nan 0.000 0.392 28 T N 1.963 115.992 114.554 -0.875 0.000 2.921 28 T HA 0.730 5.075 4.350 -0.009 0.000 0.297 28 T C -1.521 172.816 174.700 -0.604 0.000 1.013 28 T CA -0.492 61.271 62.100 -0.561 0.000 0.990 28 T CB 0.662 69.372 68.868 -0.263 0.000 1.023 28 T HN 0.359 nan 8.240 nan 0.000 0.447 29 W N 1.291 122.531 121.300 -0.101 0.000 3.022 29 W HA 0.358 5.013 4.660 -0.009 0.000 0.335 29 W C -0.389 176.046 176.519 -0.141 0.000 1.133 29 W CA -0.826 56.434 57.345 -0.142 0.000 1.219 29 W CB 1.747 30.995 29.460 -0.353 0.000 1.409 29 W HN 0.418 nan 8.180 nan 0.000 0.507 30 T N 3.953 118.599 114.554 0.154 0.000 2.780 30 T HA 0.389 4.733 4.350 -0.009 0.000 0.294 30 T C 0.524 175.262 174.700 0.064 0.000 0.949 30 T CA -0.309 61.848 62.100 0.094 0.000 1.074 30 T CB 0.615 69.538 68.868 0.091 0.000 0.910 30 T HN 0.031 nan 8.240 nan 0.000 0.501 31 L N 3.038 124.266 121.223 0.008 0.000 2.456 31 L HA 0.458 4.793 4.340 -0.009 0.000 0.257 31 L C 1.443 178.354 176.870 0.068 0.000 1.162 31 L CA -0.802 54.037 54.840 -0.001 0.000 0.808 31 L CB 0.701 42.716 42.059 -0.074 0.000 1.136 31 L HN 0.719 nan 8.230 nan 0.000 0.466 32 T N -3.885 110.729 114.554 0.101 0.000 2.910 32 T HA 0.208 4.553 4.350 -0.009 0.000 0.279 32 T C 0.897 175.614 174.700 0.028 0.000 0.989 32 T CA -0.044 62.093 62.100 0.062 0.000 0.968 32 T CB 1.379 70.281 68.868 0.056 0.000 1.135 32 T HN 0.728 nan 8.240 nan 0.000 0.562 33 T N -2.242 112.322 114.554 0.018 0.000 3.148 33 T HA 0.467 4.812 4.350 -0.009 0.000 0.253 33 T C 0.847 175.543 174.700 -0.006 0.000 1.134 33 T CA -0.024 62.080 62.100 0.008 0.000 1.051 33 T CB -0.447 68.432 68.868 0.017 0.000 0.959 33 T HN 0.927 nan 8.240 nan 0.000 0.525 37 D N 2.516 122.616 120.400 -0.499 0.000 2.308 37 D HA 0.334 4.968 4.640 -0.009 0.000 0.251 37 D C -0.878 174.971 176.300 -0.752 0.000 1.127 37 D CA 0.638 54.361 54.000 -0.462 0.000 0.876 37 D CB 0.324 40.963 40.800 -0.267 0.000 1.176 37 D HN 0.355 nan 8.370 nan 0.000 0.446 38 Y N 0.205 120.208 120.300 -0.494 0.000 2.361 38 Y HA 0.380 4.924 4.550 -0.009 0.000 0.337 38 Y C 0.674 176.266 175.900 -0.513 0.000 0.965 38 Y CA -0.913 56.722 58.100 -0.775 0.000 1.091 38 Y CB 1.903 39.342 38.460 -1.701 0.000 1.182 38 Y HN 0.152 nan 8.280 nan 0.000 0.450 39 T N -0.053 114.471 114.554 -0.050 0.000 2.887 39 T HA 0.985 5.330 4.350 -0.009 0.000 0.288 39 T C -0.582 174.309 174.700 0.318 0.000 1.021 39 T CA -0.766 61.399 62.100 0.108 0.000 1.000 39 T CB 2.038 70.935 68.868 0.049 0.000 1.034 39 T HN 0.882 nan 8.240 nan 0.000 0.467 40 A N 1.342 124.318 122.820 0.261 0.000 2.609 40 A HA 0.854 5.169 4.320 -0.009 0.000 0.291 40 A C -0.644 177.014 177.584 0.122 0.000 1.096 40 A CA -0.916 51.256 52.037 0.225 0.000 0.684 40 A CB 1.662 20.820 19.000 0.263 0.000 1.282 40 A HN 0.869 nan 8.150 nan 0.000 0.412 41 S N -0.534 115.216 115.700 0.083 0.000 2.542 41 S HA 0.903 5.367 4.470 -0.009 0.000 0.293 41 S C -0.694 173.927 174.600 0.035 0.000 1.089 41 S CA -0.332 57.899 58.200 0.052 0.000 0.961 41 S CB 1.878 65.103 63.200 0.042 0.000 1.062 41 S HN 1.202 nan 8.310 nan 0.000 0.483 42 T N 0.068 114.638 114.554 0.028 0.000 2.942 42 T HA 0.347 4.692 4.350 -0.009 0.000 0.327 42 T C 0.777 175.485 174.700 0.014 0.000 1.360 42 T CA -0.154 61.956 62.100 0.016 0.000 1.055 42 T CB 1.098 69.974 68.868 0.013 0.000 1.261 42 T HN 0.556 nan 8.240 nan 0.000 0.485 43 S N 3.284 118.989 115.700 0.009 0.000 2.489 43 S HA 0.237 4.701 4.470 -0.009 0.000 0.228 43 S C 0.916 175.519 174.600 0.006 0.000 0.995 43 S CA -0.092 58.112 58.200 0.007 0.000 0.934 43 S CB -0.583 62.619 63.200 0.004 0.000 0.771 43 S HN 0.626 nan 8.310 nan 0.000 0.522 44 L N 2.263 123.488 121.223 0.005 0.000 2.461 44 L HA 0.212 4.546 4.340 -0.009 0.000 0.272 44 L C 1.477 178.351 176.870 0.008 0.000 1.197 44 L CA 0.339 55.181 54.840 0.003 0.000 0.836 44 L CB 0.666 42.724 42.059 -0.001 0.000 1.105 44 L HN 0.406 nan 8.230 nan 0.000 0.477 45 T N -2.538 112.020 114.554 0.007 0.000 3.058 45 T HA 0.202 4.547 4.350 -0.009 0.000 0.278 45 T C 0.742 175.449 174.700 0.011 0.000 0.974 45 T CA 0.069 62.175 62.100 0.010 0.000 0.893 45 T CB 0.299 69.173 68.868 0.009 0.000 1.138 45 T HN 0.634 nan 8.240 nan 0.000 0.529 46 G N 1.178 109.983 108.800 0.008 0.000 2.647 46 G HA2 0.288 4.242 3.960 -0.009 0.000 0.271 46 G HA3 0.288 4.242 3.960 -0.009 0.000 0.271 46 G C -0.279 174.630 174.900 0.015 0.000 1.300 46 G CA -0.666 44.439 45.100 0.007 0.000 0.997 46 G HN 0.589 nan 8.290 nan 0.000 0.533 47 E N -0.877 119.330 120.200 0.012 0.000 2.480 47 E HA 0.014 4.359 4.350 -0.009 0.000 0.258 47 E C -0.168 176.449 176.600 0.028 0.000 0.984 47 E CA -0.048 56.365 56.400 0.023 0.000 0.930 47 E CB 0.134 29.837 29.700 0.005 0.000 0.936 47 E HN 0.214 nan 8.360 nan 0.000 0.466 48 I N 5.636 126.253 120.570 0.078 0.000 2.342 48 I HA 0.255 4.420 4.170 -0.009 0.000 0.291 48 I C 0.395 176.614 176.117 0.170 0.000 1.010 48 I CA -0.198 61.168 61.300 0.110 0.000 1.308 48 I CB 0.934 39.019 38.000 0.142 0.000 1.400 48 I HN 0.394 nan 8.210 nan 0.000 0.488 49 R N 5.014 125.579 120.500 0.108 0.000 2.599 49 R HA 0.665 4.999 4.340 -0.009 0.000 0.295 49 R C -1.336 175.087 176.300 0.205 0.000 0.963 49 R CA -0.947 55.239 56.100 0.142 0.000 0.883 49 R CB 2.590 32.790 30.300 -0.166 0.000 1.171 49 R HN 0.302 nan 8.270 nan 0.000 0.450 50 V N 2.260 122.380 119.914 0.344 0.000 2.350 50 V HA 0.506 4.621 4.120 -0.009 0.000 0.276 50 V C -0.170 176.100 176.094 0.293 0.000 1.028 50 V CA -0.624 61.846 62.300 0.285 0.000 0.860 50 V CB 1.272 33.275 31.823 0.300 0.000 0.990 50 V HN 0.894 nan 8.190 nan 0.000 0.453 51 A N 5.508 128.471 122.820 0.238 0.000 2.318 51 A HA 0.777 5.091 4.320 -0.009 0.000 0.317 51 A C -0.986 176.767 177.584 0.282 0.000 1.159 51 A CA -0.447 51.749 52.037 0.264 0.000 0.799 51 A CB 0.826 19.935 19.000 0.180 0.000 1.194 51 A HN 0.672 nan 8.150 nan 0.000 0.479 52 F N 3.675 123.697 119.950 0.119 0.000 2.411 52 F HA 0.481 5.002 4.527 -0.010 0.000 0.355 52 F C 1.112 176.962 175.800 0.082 0.000 1.117 52 F CA -0.095 57.956 58.000 0.086 0.000 1.139 52 F CB 1.538 40.588 39.000 0.082 0.000 1.120 52 F HN 0.526 nan 8.300 nan 0.000 0.493 53 T N 0.341 114.885 114.554 -0.018 0.000 3.003 53 T HA 0.130 4.474 4.350 -0.009 0.000 0.261 53 T C 0.251 174.803 174.700 -0.246 0.000 1.003 53 T CA 0.071 62.092 62.100 -0.131 0.000 0.917 53 T CB -0.351 68.511 68.868 -0.010 0.000 1.084 53 T HN 0.541 nan 8.240 nan 0.000 0.522 54 N N 0.916 119.389 118.700 -0.378 0.000 2.610 54 N HA 0.175 4.910 4.740 -0.009 0.000 0.307 54 N C -1.180 174.158 175.510 -0.286 0.000 1.813 54 N CA -0.457 52.461 53.050 -0.220 0.000 0.901 54 N CB 0.175 38.652 38.487 -0.017 0.000 1.354 54 N HN 0.151 nan 8.380 nan 0.000 0.491 55 D N 1.205 121.232 120.400 -0.621 0.000 2.525 55 D HA 0.404 5.038 4.640 -0.009 0.000 0.235 55 D C -0.372 175.885 176.300 -0.071 0.000 1.137 55 D CA 0.462 54.258 54.000 -0.339 0.000 0.868 55 D CB 0.845 41.449 40.800 -0.326 0.000 1.180 55 D HN 0.610 nan 8.370 nan 0.000 0.465 56 A N 2.277 125.126 122.820 0.047 0.000 2.536 56 A HA 0.528 4.843 4.320 -0.009 0.000 0.293 56 A C -0.441 177.174 177.584 0.052 0.000 1.119 56 A CA -0.782 51.275 52.037 0.034 0.000 0.654 56 A CB 0.665 19.686 19.000 0.035 0.000 1.291 56 A HN 0.410 nan 8.150 nan 0.000 0.439 57 T N 1.279 115.847 114.554 0.023 0.000 2.822 57 T HA 0.398 4.742 4.350 -0.009 0.000 0.288 57 T C 1.450 176.172 174.700 0.037 0.000 0.991 57 T CA 2.118 64.227 62.100 0.014 0.000 1.176 57 T CB 0.046 68.914 68.868 -0.001 0.000 0.951 57 T HN 2.381 nan 8.240 nan 0.000 0.526 58 G N 3.608 112.430 108.800 0.036 0.000 2.199 58 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.254 58 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.254 58 G C 0.156 175.108 174.900 0.085 0.000 0.982 58 G CA -0.322 44.806 45.100 0.046 0.000 0.632 58 G HN 0.716 nan 8.290 nan 0.000 0.529 59 R N 1.070 121.653 120.500 0.137 0.000 2.346 59 R HA 0.628 4.963 4.340 -0.009 0.000 0.311 59 R C -1.069 175.381 176.300 0.250 0.000 0.983 59 R CA -0.477 55.747 56.100 0.208 0.000 0.880 59 R CB 1.097 31.595 30.300 0.331 0.000 1.100 59 R HN 0.247 nan 8.270 nan 0.000 0.453 60 D N 1.306 121.758 120.400 0.086 0.000 2.654 60 D HA 0.250 4.885 4.640 -0.009 0.000 0.231 60 D C -1.128 175.041 176.300 -0.219 0.000 1.239 60 D CA -0.488 53.525 54.000 0.020 0.000 0.790 60 D CB 2.703 43.704 40.800 0.334 0.000 1.480 60 D HN 0.074 nan 8.370 nan 0.000 0.442 61 V N 1.091 120.777 119.914 -0.380 0.000 2.604 61 V HA 0.416 4.530 4.120 -0.009 0.000 0.305 61 V C -0.373 175.477 176.094 -0.406 0.000 1.043 61 V CA -0.635 61.408 62.300 -0.428 0.000 0.888 61 V CB 2.111 33.570 31.823 -0.607 0.000 0.995 61 V HN 0.433 nan 8.190 nan 0.000 0.429 62 Q N 2.838 122.287 119.800 -0.584 0.000 2.325 62 Q HA 0.664 4.999 4.340 -0.009 0.000 0.270 62 Q C -1.848 173.857 176.000 -0.493 0.000 1.020 62 Q CA -0.437 54.830 55.803 -0.893 0.000 0.785 62 Q CB 2.184 30.120 28.738 -1.337 0.000 1.259 62 Q HN 0.620 nan 8.270 nan 0.000 0.452 63 V N 4.065 123.755 119.914 -0.373 0.000 2.417 63 V HA 0.117 4.231 4.120 -0.009 0.000 0.291 63 V C 0.389 176.384 176.094 -0.165 0.000 1.024 63 V CA -0.505 61.677 62.300 -0.196 0.000 0.861 63 V CB 1.493 33.311 31.823 -0.008 0.000 0.985 63 V HN 0.870 nan 8.190 nan 0.000 0.436 64 D N 2.672 122.943 120.400 -0.215 0.000 2.146 64 D HA 0.042 4.677 4.640 -0.009 0.000 0.209 64 D C 0.011 176.337 176.300 0.044 0.000 0.973 64 D CA 1.731 55.629 54.000 -0.169 0.000 0.860 64 D CB 0.424 41.008 40.800 -0.361 0.000 1.015 64 D HN 0.672 nan 8.370 nan 0.000 0.465 65 Y N -1.405 118.900 120.300 0.007 0.000 2.814 65 Y HA 0.384 4.929 4.550 -0.008 0.000 0.348 65 Y C -1.166 174.622 175.900 -0.186 0.000 1.245 65 Y CA -1.876 56.232 58.100 0.014 0.000 1.086 65 Y CB 0.317 38.781 38.460 0.007 0.000 1.373 65 Y HN -0.085 nan 8.280 nan 0.000 0.451 66 I N 0.044 120.597 120.570 -0.029 0.000 2.846 66 I HA 0.948 5.113 4.170 -0.009 0.000 0.307 66 I C -1.542 174.603 176.117 0.046 0.000 1.053 66 I CA -1.470 59.733 61.300 -0.162 0.000 1.050 66 I CB 2.440 40.056 38.000 -0.641 0.000 1.239 66 I HN 0.473 nan 8.210 nan 0.000 0.439 67 V N 4.578 124.510 119.914 0.031 0.000 2.487 67 V HA 0.495 4.610 4.120 -0.009 0.000 0.298 67 V C -0.267 175.825 176.094 -0.004 0.000 1.028 67 V CA -0.631 61.674 62.300 0.008 0.000 0.860 67 V CB 1.559 33.394 31.823 0.020 0.000 0.991 67 V HN 0.575 nan 8.190 nan 0.000 0.427 68 V N 4.604 124.522 119.914 0.006 0.000 2.376 68 V HA 0.457 4.572 4.120 -0.009 0.000 0.287 68 V C 0.260 176.373 176.094 0.031 0.000 1.015 68 V CA -0.815 61.497 62.300 0.019 0.000 0.834 68 V CB 1.211 33.052 31.823 0.030 0.000 1.001 68 V HN 0.971 nan 8.190 nan 0.000 0.428 69 N N 4.213 122.930 118.700 0.028 0.000 2.714 69 N HA -0.226 4.509 4.740 -0.009 0.000 0.252 69 N C 1.244 176.770 175.510 0.027 0.000 1.014 69 N CA 1.528 54.596 53.050 0.031 0.000 0.735 69 N CB -0.947 37.565 38.487 0.041 0.000 0.924 69 N HN 1.533 nan 8.380 nan 0.000 0.540 70 G N -1.168 107.639 108.800 0.013 0.000 2.179 70 G HA2 -0.334 3.621 3.960 -0.009 0.000 0.260 70 G HA3 -0.334 3.621 3.960 -0.009 0.000 0.260 70 G C -0.139 174.753 174.900 -0.014 0.000 0.977 70 G CA 0.518 45.617 45.100 -0.002 0.000 0.641 70 G HN 0.545 nan 8.290 nan 0.000 0.533 71 Q N 1.072 120.872 119.800 0.001 0.000 2.325 71 Q HA 0.535 4.870 4.340 -0.009 0.000 0.262 71 Q C -0.399 175.587 176.000 -0.023 0.000 0.968 71 Q CA -0.279 55.523 55.803 -0.002 0.000 0.877 71 Q CB 1.523 30.298 28.738 0.062 0.000 1.253 71 Q HN 0.199 nan 8.270 nan 0.000 0.448 72 T N 3.286 117.791 114.554 -0.082 0.000 2.832 72 T HA 0.310 4.655 4.350 -0.009 0.000 0.296 72 T C -0.083 174.598 174.700 -0.032 0.000 0.968 72 T CA -0.356 61.661 62.100 -0.138 0.000 1.107 72 T CB 0.411 69.074 68.868 -0.342 0.000 0.916 72 T HN 0.315 nan 8.240 nan 0.000 0.517 73 R N 3.064 123.595 120.500 0.053 0.000 2.320 73 R HA 0.240 4.575 4.340 -0.009 0.000 0.319 73 R C -0.308 176.176 176.300 0.307 0.000 0.969 73 R CA -0.892 55.322 56.100 0.190 0.000 0.857 73 R CB 1.176 31.665 30.300 0.315 0.000 1.160 73 R HN 0.514 nan 8.270 nan 0.000 0.491 74 Q N 1.500 121.434 119.800 0.224 0.000 2.332 74 Q HA 0.098 4.432 4.340 -0.009 0.000 0.263 74 Q C 1.006 177.185 176.000 0.297 0.000 0.979 74 Q CA 0.068 56.024 55.803 0.255 0.000 0.885 74 Q CB 1.509 30.326 28.738 0.132 0.000 1.218 74 Q HN 0.750 nan 8.270 nan 0.000 0.405 75 A N 3.810 126.834 122.820 0.340 0.000 1.940 75 A HA -0.220 4.094 4.320 -0.009 0.000 0.219 75 A C 1.662 179.254 177.584 0.013 0.000 1.176 75 A CA 1.762 53.915 52.037 0.194 0.000 0.631 75 A CB -0.243 18.875 19.000 0.197 0.000 0.814 75 A HN 0.808 nan 8.150 nan 0.000 0.446 76 E N -0.198 120.033 120.200 0.051 0.000 2.338 76 E HA -0.162 4.183 4.350 -0.009 0.000 0.197 76 E C 0.936 177.543 176.600 0.012 0.000 1.007 76 E CA 1.004 57.420 56.400 0.027 0.000 0.849 76 E CB -0.589 29.138 29.700 0.044 0.000 0.774 76 E HN 0.541 nan 8.360 nan 0.000 0.506 77 N N 0.757 119.468 118.700 0.018 0.000 2.461 77 N HA -0.020 4.715 4.740 -0.009 0.000 0.188 77 N C -0.168 175.324 175.510 -0.029 0.000 1.134 77 N CA 0.298 53.352 53.050 0.007 0.000 0.878 77 N CB 0.325 38.832 38.487 0.034 0.000 0.972 77 N HN 0.160 nan 8.380 nan 0.000 0.456 78 Q N 0.000 119.746 119.800 -0.091 0.000 2.274 78 Q HA 0.149 4.484 4.340 -0.009 0.000 0.256 78 Q C 1.098 177.031 176.000 -0.111 0.000 0.927 78 Q CA -0.151 55.557 55.803 -0.159 0.000 0.939 78 Q CB 1.486 29.980 28.738 -0.408 0.000 1.201 78 Q HN 0.150 nan 8.270 nan 0.000 0.426 79 S N 0.714 116.370 115.700 -0.073 0.000 2.481 79 S HA 0.035 4.500 4.470 -0.009 0.000 0.231 79 S C 0.776 175.344 174.600 -0.053 0.000 0.996 79 S CA -0.045 58.127 58.200 -0.048 0.000 0.942 79 S CB 0.285 63.469 63.200 -0.026 0.000 0.768 79 S HN 0.302 nan 8.310 nan 0.000 0.520 80 V N 3.285 123.158 119.914 -0.068 0.000 2.347 80 V HA 0.558 4.673 4.120 -0.009 0.000 0.280 80 V C -0.482 175.548 176.094 -0.107 0.000 1.021 80 V CA -0.738 61.524 62.300 -0.062 0.000 0.847 80 V CB 1.061 32.890 31.823 0.009 0.000 0.990 80 V HN 0.469 nan 8.190 nan 0.000 0.444 81 N N 2.983 121.607 118.700 -0.127 0.000 2.533 81 N HA 0.196 4.931 4.740 -0.009 0.000 0.289 81 N C 0.416 175.821 175.510 -0.175 0.000 1.103 81 N CA 0.103 53.069 53.050 -0.139 0.000 0.877 81 N CB 2.512 40.958 38.487 -0.068 0.000 1.419 81 N HN 0.658 nan 8.380 nan 0.000 0.517 82 T N -0.684 113.689 114.554 -0.303 0.000 3.069 82 T HA 0.266 4.611 4.350 -0.009 0.000 0.252 82 T C 1.163 175.797 174.700 -0.111 0.000 1.053 82 T CA 0.601 62.529 62.100 -0.287 0.000 0.964 82 T CB 0.285 68.809 68.868 -0.572 0.000 1.005 82 T HN 0.367 nan 8.240 nan 0.000 0.532 83 G N 0.640 109.425 108.800 -0.025 0.000 2.781 83 G HA2 0.329 4.284 3.960 -0.009 0.000 0.208 83 G HA3 0.329 4.284 3.960 -0.009 0.000 0.208 83 G C 0.274 175.303 174.900 0.215 0.000 1.099 83 G CA 0.029 45.199 45.100 0.117 0.000 0.776 83 G HN 0.474 nan 8.290 nan 0.000 0.532 84 V N 1.599 121.616 119.914 0.172 0.000 2.673 84 V HA 0.218 4.332 4.120 -0.009 0.000 0.303 84 V C -0.327 175.993 176.094 0.377 0.000 1.046 84 V CA -0.785 61.693 62.300 0.297 0.000 1.126 84 V CB 0.902 32.850 31.823 0.208 0.000 0.934 84 V HN 0.314 nan 8.190 nan 0.000 0.487 85 W N 8.176 129.727 121.300 0.419 0.000 2.357 85 W HA 0.655 5.311 4.660 -0.006 0.000 0.317 85 W C -0.410 176.127 176.519 0.029 0.000 1.101 85 W CA -0.239 57.173 57.345 0.112 0.000 1.380 85 W CB 0.948 30.369 29.460 -0.066 0.000 1.266 85 W HN 0.864 nan 8.180 nan 0.000 0.419 86 A N 5.224 127.807 122.820 -0.396 0.000 2.547 86 A HA 0.341 4.656 4.320 -0.009 0.000 0.297 86 A C 0.122 177.467 177.584 -0.398 0.000 1.056 86 A CA -0.508 51.362 52.037 -0.279 0.000 0.688 86 A CB 1.127 20.069 19.000 -0.097 0.000 1.282 86 A HN 0.683 nan 8.150 nan 0.000 0.400 87 N N 1.878 120.411 118.700 -0.279 0.000 2.727 87 N HA -0.209 4.526 4.740 -0.009 0.000 0.249 87 N C 0.182 175.469 175.510 -0.372 0.000 1.048 87 N CA 1.470 54.374 53.050 -0.244 0.000 0.714 87 N CB -1.385 36.993 38.487 -0.182 0.000 0.959 87 N HN 0.877 nan 8.380 nan 0.000 0.544 88 N N -1.015 117.367 118.700 -0.530 0.000 2.727 88 N HA -0.255 4.480 4.740 -0.009 0.000 0.249 88 N C -0.864 174.023 175.510 -1.037 0.000 1.048 88 N CA 1.692 54.380 53.050 -0.604 0.000 0.714 88 N CB -0.712 37.689 38.487 -0.144 0.000 0.959 88 N HN 0.952 nan 8.380 nan 0.000 0.544 89 Q N -2.273 116.553 119.800 -1.623 0.000 2.702 89 Q HA 0.371 4.706 4.340 -0.009 0.000 0.289 89 Q C -0.994 174.526 176.000 -0.799 0.000 0.923 89 Q CA -0.842 54.289 55.803 -1.120 0.000 0.787 89 Q CB 0.664 29.134 28.738 -0.447 0.000 1.476 89 Q HN 0.138 nan 8.270 nan 0.000 0.402 90 c N 1.164 119.655 118.600 -0.181 0.000 2.637 90 c HA 0.603 5.168 4.570 -0.009 0.000 0.418 90 c C 1.538 175.609 174.090 -0.032 0.000 1.319 90 c CA 1.452 57.826 56.329 0.076 0.000 1.949 90 c CB -0.547 42.070 42.510 0.179 0.000 2.639 90 c HN 1.153 nan 8.230 nan 0.000 0.594 91 G N 2.930 111.730 108.800 -0.000 0.000 2.246 91 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.273 91 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.273 91 G C 0.863 175.715 174.900 -0.081 0.000 1.055 91 G CA 0.456 45.527 45.100 -0.048 0.000 0.851 91 G HN 1.309 nan 8.290 nan 0.000 0.500 92 G N -1.096 107.638 108.800 -0.109 0.000 2.534 92 G HA2 0.358 4.312 3.960 -0.009 0.000 0.217 92 G HA3 0.358 4.312 3.960 -0.009 0.000 0.217 92 G C 0.694 175.539 174.900 -0.092 0.000 1.128 92 G CA 1.577 46.589 45.100 -0.147 0.000 0.784 92 G HN 1.539 nan 8.290 nan 0.000 0.542 93 S N -1.905 113.762 115.700 -0.056 0.000 2.537 93 S HA 0.618 5.083 4.470 -0.009 0.000 0.270 93 S C 0.155 174.739 174.600 -0.026 0.000 1.142 93 S CA -0.040 58.139 58.200 -0.034 0.000 0.870 93 S CB 1.216 64.407 63.200 -0.014 0.000 1.112 93 S HN 0.458 nan 8.310 nan 0.000 0.466 94 G N 1.249 110.033 108.800 -0.027 0.000 2.588 94 G HA2 0.453 4.407 3.960 -0.009 0.000 0.281 94 G HA3 0.453 4.407 3.960 -0.009 0.000 0.281 94 G C -0.430 174.462 174.900 -0.014 0.000 1.236 94 G CA -0.394 44.687 45.100 -0.031 0.000 0.969 94 G HN 1.114 nan 8.290 nan 0.000 0.504 95 N N -1.661 117.025 118.700 -0.024 0.000 2.727 95 N HA -0.168 4.567 4.740 -0.009 0.000 0.251 95 N C -0.458 175.066 175.510 0.024 0.000 1.040 95 N CA 0.897 53.942 53.050 -0.008 0.000 0.712 95 N CB -0.854 37.634 38.487 0.001 0.000 0.912 95 N HN 0.561 nan 8.380 nan 0.000 0.545 96 S N -1.033 114.682 115.700 0.025 0.000 2.549 96 S HA 0.347 4.812 4.470 -0.009 0.000 0.280 96 S C 0.597 175.220 174.600 0.038 0.000 1.109 96 S CA -0.798 57.451 58.200 0.082 0.000 0.905 96 S CB 1.552 64.837 63.200 0.141 0.000 1.081 96 S HN 0.243 nan 8.310 nan 0.000 0.477 97 E N 1.657 121.869 120.200 0.021 0.000 2.358 97 E HA 0.012 4.357 4.350 -0.009 0.000 0.195 97 E C -0.710 175.720 176.600 -0.284 0.000 1.010 97 E CA 0.462 56.767 56.400 -0.158 0.000 0.856 97 E CB 0.244 29.771 29.700 -0.288 0.000 0.795 97 E HN 0.583 nan 8.360 nan 0.000 0.504 98 W N 1.011 122.253 121.300 -0.097 0.000 2.417 98 W HA 0.393 5.051 4.660 -0.003 0.000 0.317 98 W C -0.425 175.931 176.519 -0.272 0.000 1.121 98 W CA -0.528 56.660 57.345 -0.261 0.000 1.208 98 W CB 0.807 29.997 29.460 -0.451 0.000 1.253 98 W HN -0.155 nan 8.180 nan 0.000 0.533 99 L N 3.972 125.178 121.223 -0.028 0.000 2.353 99 L HA 0.302 4.637 4.340 -0.009 0.000 0.270 99 L C 0.254 177.188 176.870 0.106 0.000 1.003 99 L CA -0.559 54.320 54.840 0.064 0.000 0.862 99 L CB 0.816 42.968 42.059 0.155 0.000 1.221 99 L HN 0.677 nan 8.230 nan 0.000 0.430 100 H N 0.208 119.505 119.070 0.378 0.000 2.361 100 H HA 0.096 4.649 4.556 -0.006 0.000 0.308 100 H C 0.751 176.319 175.328 0.400 0.000 1.053 100 H CA 0.376 56.628 56.048 0.340 0.000 1.377 100 H CB 0.334 30.238 29.762 0.236 0.000 1.434 100 H HN 0.510 nan 8.280 nan 0.000 0.548 101 c N 1.601 120.471 118.600 0.449 0.000 2.403 101 c HA 0.166 4.730 4.570 -0.009 0.000 0.361 101 c C 0.521 174.737 174.090 0.210 0.000 1.274 101 c CA -1.245 55.254 56.329 0.282 0.000 2.433 101 c CB 0.317 42.980 42.510 0.255 0.000 2.323 101 c HN 0.503 nan 8.230 nan 0.000 0.614 102 N N 1.156 119.834 118.700 -0.037 0.000 2.412 102 N HA 0.437 5.171 4.740 -0.009 0.000 0.258 102 N C 0.400 175.942 175.510 0.053 0.000 1.236 102 N CA 1.178 54.155 53.050 -0.122 0.000 0.882 102 N CB 0.365 38.758 38.487 -0.155 0.000 1.066 102 N HN 1.074 nan 8.380 nan 0.000 0.465 103 G N 0.564 109.436 108.800 0.122 0.000 2.367 103 G HA2 0.332 4.287 3.960 -0.009 0.000 0.272 103 G HA3 0.332 4.287 3.960 -0.009 0.000 0.272 103 G C -2.120 172.919 174.900 0.232 0.000 1.271 103 G CA -0.680 44.490 45.100 0.116 0.000 0.893 103 G HN 0.551 nan 8.290 nan 0.000 0.485 104 Y N -1.650 118.715 120.300 0.109 0.000 2.638 104 Y HA 0.825 5.370 4.550 -0.008 0.000 0.335 104 Y C -0.861 175.079 175.900 0.066 0.000 1.155 104 Y CA -1.757 56.408 58.100 0.108 0.000 1.046 104 Y CB 1.141 39.661 38.460 0.099 0.000 1.303 104 Y HN 0.576 nan 8.280 nan 0.000 0.460 105 I N 2.339 123.079 120.570 0.284 0.000 2.354 105 I HA 0.385 4.550 4.170 -0.009 0.000 0.292 105 I C -0.124 176.090 176.117 0.162 0.000 0.989 105 I CA -0.810 60.538 61.300 0.080 0.000 1.188 105 I CB 1.861 39.800 38.000 -0.101 0.000 1.342 105 I HN 0.696 nan 8.210 nan 0.000 0.457 106 S N 4.812 120.566 115.700 0.090 0.000 2.499 106 S HA 0.449 4.913 4.470 -0.009 0.000 0.279 106 S C 0.057 174.548 174.600 -0.181 0.000 1.219 106 S CA -0.261 57.995 58.200 0.093 0.000 1.062 106 S CB 0.323 63.631 63.200 0.180 0.000 0.978 106 S HN 0.458 nan 8.310 nan 0.000 0.489 107 F N 3.380 123.383 119.950 0.089 0.000 2.654 107 F HA 0.433 4.954 4.527 -0.009 0.000 0.303 107 F C 1.331 177.162 175.800 0.052 0.000 1.099 107 F CA 0.492 58.533 58.000 0.069 0.000 1.270 107 F CB 0.355 39.397 39.000 0.070 0.000 1.024 107 F HN 0.948 nan 8.300 nan 0.000 0.548 108 G N 0.860 109.757 108.800 0.161 0.000 2.746 108 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.685 108 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.685 108 G C -0.689 174.266 174.900 0.092 0.000 1.350 108 G CA -1.268 43.895 45.100 0.104 0.000 0.837 108 G HN 0.163 nan 8.290 nan 0.000 0.564 109 N N -0.843 117.889 118.700 0.052 0.000 2.374 109 N HA 0.245 4.979 4.740 -0.009 0.000 0.241 109 N C 1.833 177.361 175.510 0.030 0.000 1.262 109 N CA 0.218 53.289 53.050 0.034 0.000 0.880 109 N CB 1.014 39.512 38.487 0.018 0.000 1.105 109 N HN 0.650 nan 8.380 nan 0.000 0.438 110 V N -0.006 119.923 119.914 0.026 0.000 2.287 110 V HA -0.163 3.952 4.120 -0.009 0.000 0.248 110 V C 1.153 177.246 176.094 -0.002 0.000 1.053 110 V CA 1.544 63.857 62.300 0.021 0.000 1.027 110 V CB -0.331 31.504 31.823 0.021 0.000 0.646 110 V HN 0.662 nan 8.190 nan 0.000 0.447 111 S N -0.229 115.466 115.700 -0.009 0.000 2.429 111 S HA 0.640 5.105 4.470 -0.009 0.000 0.302 111 S C -0.702 173.856 174.600 -0.070 0.000 1.115 111 S CA -0.612 57.571 58.200 -0.028 0.000 1.095 111 S CB 0.367 63.580 63.200 0.022 0.000 0.987 111 S HN 0.276 nan 8.310 nan 0.000 0.474 112 L N 3.416 124.503 121.223 -0.226 0.000 2.286 112 L HA 0.719 5.053 4.340 -0.009 0.000 0.265 112 L C -0.065 176.621 176.870 -0.306 0.000 1.012 112 L CA -0.796 53.866 54.840 -0.297 0.000 0.818 112 L CB 1.842 43.635 42.059 -0.443 0.000 1.337 112 L HN 0.588 nan 8.230 nan 0.000 0.438 113 E N 0.022 120.141 120.200 -0.136 0.000 2.331 113 E HA 0.432 4.777 4.350 -0.009 0.000 0.275 113 E C -1.872 174.782 176.600 0.090 0.000 0.895 113 E CA -0.712 55.624 56.400 -0.106 0.000 0.753 113 E CB 2.425 31.988 29.700 -0.229 0.000 1.216 113 E HN 0.621 nan 8.360 nan 0.000 0.434 114 H N 2.238 121.308 119.070 0.000 0.000 3.083 114 H HA 0.244 4.795 4.556 -0.009 0.000 0.339 114 H C -1.081 174.304 175.328 0.094 0.000 1.020 114 H CA -0.137 55.932 56.048 0.036 0.000 1.360 114 H CB 0.515 30.301 29.762 0.040 0.000 1.811 114 H HN 0.776 nan 8.280 nan 0.000 0.493 115 H N 6.160 124.906 119.070 -0.541 0.000 2.626 115 H HA -0.220 4.331 4.556 -0.009 0.000 0.317 115 H C -0.116 175.016 175.328 -0.328 0.000 1.140 115 H CA 0.908 56.739 56.048 -0.361 0.000 1.134 115 H CB -0.948 28.661 29.762 -0.255 0.000 1.486 115 H HN 0.886 nan 8.280 nan 0.000 0.417 116 H N -2.609 116.309 119.070 -0.254 0.000 3.047 116 H HA -0.161 4.390 4.556 -0.009 0.000 0.263 116 H C 0.010 175.115 175.328 -0.371 0.000 1.168 116 H CA 1.192 57.063 56.048 -0.294 0.000 1.152 116 H CB -1.311 28.340 29.762 -0.186 0.000 1.278 116 H HN 0.628 nan 8.280 nan 0.000 0.339 117 H N 0.924 119.965 119.070 -0.048 0.000 2.488 117 H HA 0.332 4.883 4.556 -0.009 0.000 0.322 117 H C 0.706 175.971 175.328 -0.105 0.000 1.078 117 H CA -0.166 55.903 56.048 0.034 0.000 1.260 117 H CB 0.877 30.705 29.762 0.110 0.000 1.425 117 H HN 0.298 nan 8.280 nan 0.000 0.471 118 H N 3.422 122.655 119.070 0.271 0.000 2.476 118 H HA 0.248 4.799 4.556 -0.009 0.000 0.328 118 H C 0.101 175.551 175.328 0.203 0.000 1.073 118 H CA -0.446 55.702 56.048 0.166 0.000 1.229 118 H CB 1.552 31.368 29.762 0.091 0.000 1.432 118 H HN 0.844 nan 8.280 nan 0.000 0.477 119 H N 0.000 119.161 119.070 0.151 0.000 2.539 119 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 119 H CA 0.000 56.107 56.048 0.098 0.000 1.023 119 H CB 0.000 29.801 29.762 0.065 0.000 1.292 119 H HN 0.000 nan 8.280 nan 0.000 0.496