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 2qbg_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 0.000 174.613 174.600 0.021 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 N N 1.653 120.363 118.700 0.016 0.000 2.354 2 N HA 0.119 4.859 4.740 0.000 0.000 0.179 2 N C 1.620 177.137 175.510 0.012 0.000 1.021 2 N CA 1.553 54.611 53.050 0.013 0.000 0.887 2 N CB -0.174 38.320 38.487 0.011 0.000 0.974 2 N HN 0.594 nan 8.380 nan 0.000 0.437 3 I N 0.072 120.650 120.570 0.013 0.000 2.585 3 I HA 0.100 4.270 4.170 0.000 0.000 0.254 3 I C 0.732 176.857 176.117 0.015 0.000 1.129 3 I CA 0.457 61.764 61.300 0.012 0.000 1.455 3 I CB -0.185 37.822 38.000 0.012 0.000 1.111 3 I HN 0.004 nan 8.210 nan 0.000 0.433 4 I N 0.622 121.204 120.570 0.019 0.000 3.488 4 I HA 0.039 4.209 4.170 0.000 0.000 0.259 4 I C 1.768 177.899 176.117 0.023 0.000 1.247 4 I CA -0.147 61.168 61.300 0.025 0.000 0.812 4 I CB 0.093 38.115 38.000 0.036 0.000 1.672 4 I HN 0.136 nan 8.210 nan 0.000 0.819 5 K N 0.460 120.877 120.400 0.028 0.000 3.564 5 K HA -0.290 4.030 4.320 0.000 0.000 0.278 5 K C 1.397 178.003 176.600 0.010 0.000 1.048 5 K CA 2.027 58.328 56.287 0.023 0.000 1.109 5 K CB -0.876 31.639 32.500 0.025 0.000 1.405 5 K HN 0.791 nan 8.250 nan 0.000 0.452 6 Q N 0.727 120.532 119.800 0.008 0.000 2.089 6 Q HA 0.006 4.346 4.340 0.000 0.000 0.195 6 Q C 2.000 177.999 176.000 -0.003 0.000 0.963 6 Q CA 1.437 57.241 55.803 0.002 0.000 0.834 6 Q CB -0.031 28.710 28.738 0.004 0.000 0.906 6 Q HN 0.424 nan 8.270 nan 0.000 0.452 7 L N 1.272 122.496 121.223 0.002 0.000 2.549 7 L HA -0.063 4.277 4.340 0.000 0.000 0.229 7 L C 1.894 178.758 176.870 -0.011 0.000 1.158 7 L CA 1.110 55.950 54.840 -0.001 0.000 0.842 7 L CB -0.276 41.788 42.059 0.009 0.000 0.952 7 L HN 0.161 nan 8.230 nan 0.000 0.452 8 E N -0.294 119.898 120.200 -0.013 0.000 2.175 8 E HA -0.103 4.247 4.350 0.000 0.000 0.195 8 E C 1.881 178.458 176.600 -0.039 0.000 0.934 8 E CA 0.508 56.889 56.400 -0.033 0.000 0.870 8 E CB -0.106 29.577 29.700 -0.029 0.000 0.838 8 E HN 0.621 nan 8.360 nan 0.000 0.474 9 Q N 1.625 121.411 119.800 -0.025 0.000 2.439 9 Q HA -0.169 4.171 4.340 0.000 0.000 0.211 9 Q C 1.637 177.612 176.000 -0.042 0.000 0.978 9 Q CA 1.486 57.271 55.803 -0.030 0.000 0.897 9 Q CB -0.263 28.466 28.738 -0.015 0.000 0.956 9 Q HN 0.364 nan 8.270 nan 0.000 0.483 10 E N 0.125 120.302 120.200 -0.039 0.000 2.415 10 E HA -0.059 4.291 4.350 0.000 0.000 0.197 10 E C 1.679 178.247 176.600 -0.053 0.000 1.007 10 E CA 0.075 56.453 56.400 -0.038 0.000 0.890 10 E CB 0.154 29.840 29.700 -0.023 0.000 0.891 10 E HN 0.438 nan 8.360 nan 0.000 0.496 11 Q N 0.174 119.934 119.800 -0.066 0.000 2.387 11 Q HA 0.218 4.558 4.340 0.000 0.000 0.212 11 Q C 0.533 176.439 176.000 -0.157 0.000 0.925 11 Q CA -0.066 55.688 55.803 -0.081 0.000 0.901 11 Q CB 0.323 29.028 28.738 -0.056 0.000 1.020 11 Q HN 0.281 nan 8.270 nan 0.000 0.545 12 M N 3.558 123.036 119.600 -0.204 0.000 2.323 12 M HA -0.081 4.399 4.480 0.000 0.000 0.386 12 M C 0.150 176.175 176.300 -0.458 0.000 1.525 12 M CA 0.717 55.740 55.300 -0.462 0.000 0.914 12 M CB 0.065 32.506 32.600 -0.265 0.000 2.042 12 M HN -0.017 nan 8.290 nan 0.000 0.483 13 K N 4.878 124.882 120.400 -0.660 0.000 2.298 13 K HA 0.112 4.432 4.320 0.000 0.000 0.280 13 K C -0.212 176.250 176.600 -0.230 0.000 1.032 13 K CA -0.298 55.795 56.287 -0.324 0.000 0.958 13 K CB 0.956 33.330 32.500 -0.209 0.000 0.978 13 K HN 0.715 nan 8.250 nan 0.000 0.472 14 Q N 1.310 121.031 119.800 -0.133 0.000 2.360 14 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 14 Q C -0.527 175.433 176.000 -0.067 0.000 0.915 14 Q CA 0.305 56.057 55.803 -0.084 0.000 0.943 14 Q CB 0.194 28.892 28.738 -0.067 0.000 1.064 14 Q HN 0.676 nan 8.270 nan 0.000 0.511 15 D N 1.554 121.911 120.400 -0.071 0.000 2.767 15 D HA 0.161 4.801 4.640 0.000 0.000 0.241 15 D C -1.084 175.172 176.300 -0.074 0.000 1.187 15 D CA -0.288 53.672 54.000 -0.068 0.000 0.999 15 D CB 0.334 41.096 40.800 -0.063 0.000 1.042 15 D HN -0.066 nan 8.370 nan 0.000 0.510 16 V N 1.040 120.904 119.914 -0.084 0.000 2.733 16 V HA 0.670 4.790 4.120 0.000 0.000 0.306 16 V C -2.075 173.898 176.094 -0.201 0.000 1.084 16 V CA -1.476 60.744 62.300 -0.133 0.000 0.905 16 V CB 1.203 32.993 31.823 -0.055 0.000 1.010 16 V HN 0.151 nan 8.190 nan 0.000 0.424 17 P HA 0.393 nan 4.420 nan 0.000 0.289 17 P C 0.414 177.452 177.300 -0.437 0.000 1.299 17 P CA -0.116 62.786 63.100 -0.329 0.000 0.766 17 P CB 1.220 32.719 31.700 -0.335 0.000 1.226 18 S N -1.510 113.999 115.700 -0.318 0.000 2.632 18 S HA 0.424 4.894 4.470 0.000 0.000 0.254 18 S C -0.337 174.062 174.600 -0.335 0.000 1.291 18 S CA -0.107 57.955 58.200 -0.230 0.000 0.974 18 S CB -0.362 62.778 63.200 -0.100 0.000 1.016 18 S HN 0.433 nan 8.310 nan 0.000 0.579 19 F N -1.023 118.883 119.950 -0.073 0.000 3.250 19 F HA 0.580 5.107 4.527 0.000 0.000 0.326 19 F C -0.502 175.271 175.800 -0.044 0.000 1.154 19 F CA -1.325 56.625 58.000 -0.083 0.000 0.870 19 F CB 1.676 40.613 39.000 -0.105 0.000 1.476 19 F HN 0.573 nan 8.300 nan 0.000 0.491 20 R N 0.547 121.157 120.500 0.184 0.000 3.791 20 R HA 0.144 4.484 4.340 0.000 0.000 0.261 20 R C -2.754 173.537 176.300 -0.016 0.000 0.979 20 R CA -0.734 55.403 56.100 0.062 0.000 1.020 20 R CB 1.472 31.810 30.300 0.064 0.000 1.256 20 R HN 0.130 nan 8.270 nan 0.000 0.563 21 P HA 0.106 nan 4.420 nan 0.000 0.263 21 P C 0.087 177.369 177.300 -0.030 0.000 1.386 21 P CA 0.939 64.009 63.100 -0.050 0.000 0.797 21 P CB 0.309 31.984 31.700 -0.043 0.000 1.381 22 G N -1.218 107.576 108.800 -0.010 0.000 2.578 22 G HA2 0.026 3.986 3.960 0.000 0.000 0.184 22 G HA3 0.026 3.986 3.960 0.000 0.000 0.184 22 G C 0.050 174.959 174.900 0.015 0.000 1.289 22 G CA -0.139 44.963 45.100 0.003 0.000 0.847 22 G HN 0.133 nan 8.290 nan 0.000 0.880 23 D N 0.826 121.243 120.400 0.029 0.000 2.346 23 D HA 0.226 4.866 4.640 0.000 0.000 0.236 23 D C 1.289 177.621 176.300 0.053 0.000 1.259 23 D CA 0.542 54.576 54.000 0.056 0.000 0.898 23 D CB 1.052 41.921 40.800 0.115 0.000 1.178 23 D HN 0.009 nan 8.370 nan 0.000 0.457 24 T N -0.763 113.831 114.554 0.067 0.000 2.980 24 T HA 0.143 4.493 4.350 0.000 0.000 0.239 24 T C 0.493 175.258 174.700 0.107 0.000 1.011 24 T CA 0.777 62.922 62.100 0.075 0.000 1.171 24 T CB -0.147 68.757 68.868 0.059 0.000 0.873 24 T HN 0.627 nan 8.240 nan 0.000 0.431 25 V N 1.026 121.003 119.914 0.104 0.000 3.676 25 V HA -0.188 3.932 4.120 0.000 0.000 0.524 25 V C -0.630 175.530 176.094 0.111 0.000 0.682 25 V CA -0.066 62.301 62.300 0.111 0.000 2.082 25 V CB -0.246 31.704 31.823 0.212 0.000 2.492 25 V HN 0.672 nan 8.190 nan 0.000 0.515 26 E N 3.983 124.224 120.200 0.069 0.000 2.437 26 E HA 0.570 4.920 4.350 0.000 0.000 0.238 26 E C -0.463 176.160 176.600 0.038 0.000 0.969 26 E CA -0.715 55.735 56.400 0.084 0.000 0.759 26 E CB 1.635 31.369 29.700 0.056 0.000 1.283 26 E HN 1.013 nan 8.360 nan 0.000 0.416 27 V N 4.689 124.616 119.914 0.023 0.000 2.485 27 V HA 0.059 4.179 4.120 0.000 0.000 0.287 27 V C 0.532 176.592 176.094 -0.057 0.000 1.022 27 V CA 0.328 62.529 62.300 -0.164 0.000 1.067 27 V CB 0.583 31.989 31.823 -0.695 0.000 0.967 27 V HN 0.477 nan 8.190 nan 0.000 0.479 28 K N 4.611 124.973 120.400 -0.064 0.000 2.347 28 K HA 0.492 4.812 4.320 0.000 0.000 0.262 28 K C -0.489 176.109 176.600 -0.004 0.000 1.052 28 K CA -0.309 55.984 56.287 0.010 0.000 0.946 28 K CB 1.606 34.115 32.500 0.015 0.000 1.220 28 K HN 0.674 nan 8.250 nan 0.000 0.450 29 V N -0.373 119.584 119.914 0.071 0.000 2.850 29 V HA 0.532 4.652 4.120 0.000 0.000 0.315 29 V C 0.502 176.733 176.094 0.229 0.000 1.064 29 V CA -1.155 61.199 62.300 0.090 0.000 0.979 29 V CB 1.070 33.002 31.823 0.182 0.000 1.039 29 V HN 0.539 nan 8.190 nan 0.000 0.452 30 W N 0.805 122.154 121.300 0.081 0.000 1.624 30 W HA 0.526 5.186 4.660 0.000 0.000 0.380 30 W C 1.403 177.968 176.519 0.076 0.000 1.766 30 W CA 0.755 58.140 57.345 0.066 0.000 1.952 30 W CB 0.335 29.828 29.460 0.055 0.000 1.468 30 W HN 0.586 nan 8.180 nan 0.000 0.784 31 V N -2.012 118.079 119.914 0.295 0.000 3.601 31 V HA -0.043 4.077 4.120 0.000 0.000 0.188 31 V C 0.984 177.131 176.094 0.089 0.000 1.532 31 V CA 1.097 63.499 62.300 0.169 0.000 1.069 31 V CB -0.407 31.495 31.823 0.132 0.000 1.084 31 V HN 0.436 nan 8.190 nan 0.000 0.537 32 V N -0.298 119.627 119.914 0.017 0.000 0.391 32 V HA -0.406 3.714 4.120 0.000 0.000 0.089 32 V C 1.356 177.443 176.094 -0.012 0.000 2.771 32 V CA 3.045 65.325 62.300 -0.034 0.000 3.824 32 V CB -1.708 30.104 31.823 -0.018 0.000 1.089 32 V HN 0.930 nan 8.190 nan 0.000 1.139 33 E N -0.696 119.514 120.200 0.017 0.000 3.418 33 E HA -0.345 4.005 4.350 0.000 0.000 0.455 33 E C 1.153 177.757 176.600 0.007 0.000 1.600 33 E CA 3.304 59.714 56.400 0.017 0.000 1.186 33 E CB -1.712 27.995 29.700 0.012 0.000 1.319 33 E HN 1.004 nan 8.360 nan 0.000 0.429 34 G N -2.975 105.823 108.800 -0.002 0.000 2.487 34 G HA2 0.258 4.218 3.960 0.000 0.000 0.212 34 G HA3 0.258 4.218 3.960 0.000 0.000 0.212 34 G C 0.979 175.869 174.900 -0.016 0.000 1.988 34 G CA 0.582 45.679 45.100 -0.005 0.000 0.724 34 G HN 0.322 nan 8.290 nan 0.000 0.755 35 S N 0.887 116.576 115.700 -0.018 0.000 2.528 35 S HA 0.237 4.707 4.470 0.000 0.000 0.219 35 S C 1.093 175.671 174.600 -0.037 0.000 0.985 35 S CA 0.224 58.409 58.200 -0.025 0.000 0.914 35 S CB 0.119 63.307 63.200 -0.020 0.000 0.776 35 S HN 0.189 nan 8.310 nan 0.000 0.526 36 K N 2.122 122.501 120.400 -0.035 0.000 2.627 36 K HA 0.372 4.692 4.320 0.000 0.000 0.269 36 K C 0.009 176.565 176.600 -0.073 0.000 1.029 36 K CA -0.326 55.934 56.287 -0.046 0.000 1.026 36 K CB 0.208 32.691 32.500 -0.028 0.000 1.350 36 K HN 0.114 nan 8.250 nan 0.000 0.506 37 K N 0.896 121.244 120.400 -0.088 0.000 3.062 37 K HA 0.214 4.534 4.320 0.000 0.000 0.214 37 K C -0.235 176.296 176.600 -0.116 0.000 1.349 37 K CA -0.264 55.934 56.287 -0.147 0.000 0.805 37 K CB 0.429 32.765 32.500 -0.273 0.000 1.242 37 K HN 0.379 nan 8.250 nan 0.000 0.527 38 R N 0.369 120.853 120.500 -0.027 0.000 3.228 38 R HA 0.390 4.730 4.340 0.000 0.000 0.219 38 R C -0.164 176.198 176.300 0.102 0.000 1.071 38 R CA -0.498 55.618 56.100 0.028 0.000 1.103 38 R CB 0.129 30.454 30.300 0.042 0.000 0.854 38 R HN 0.163 nan 8.270 nan 0.000 0.479 39 L N 0.601 121.903 121.223 0.133 0.000 2.471 39 L HA 0.209 4.549 4.340 0.000 0.000 0.263 39 L C -0.860 176.099 176.870 0.148 0.000 0.985 39 L CA 0.111 55.069 54.840 0.196 0.000 0.868 39 L CB 1.675 43.846 42.059 0.186 0.000 1.203 39 L HN 0.414 nan 8.230 nan 0.000 0.429 40 Q N 1.983 121.883 119.800 0.168 0.000 2.288 40 Q HA 0.730 5.070 4.340 0.000 0.000 0.254 40 Q C -0.417 175.681 176.000 0.163 0.000 0.932 40 Q CA -0.316 55.578 55.803 0.152 0.000 0.902 40 Q CB 1.497 30.339 28.738 0.173 0.000 1.203 40 Q HN 0.720 nan 8.270 nan 0.000 0.415 41 A N 3.117 126.018 122.820 0.135 0.000 2.294 41 A HA 0.622 4.942 4.320 0.000 0.000 0.330 41 A C -1.463 176.246 177.584 0.208 0.000 1.133 41 A CA -0.406 51.716 52.037 0.141 0.000 0.836 41 A CB 0.677 19.727 19.000 0.083 0.000 1.190 41 A HN 0.712 nan 8.150 nan 0.000 0.492 42 F N 1.049 121.054 119.950 0.092 0.000 2.771 42 F HA 0.322 4.849 4.527 0.000 0.000 0.365 42 F C -0.143 175.731 175.800 0.123 0.000 1.169 42 F CA -0.370 57.722 58.000 0.153 0.000 1.093 42 F CB 1.353 40.549 39.000 0.328 0.000 1.363 42 F HN 0.547 nan 8.300 nan 0.000 0.496 43 E N 3.633 123.888 120.200 0.092 0.000 2.105 43 E HA 0.504 4.854 4.350 0.000 0.000 0.285 43 E C 0.113 176.807 176.600 0.158 0.000 1.055 43 E CA 0.050 56.520 56.400 0.116 0.000 0.843 43 E CB 1.259 30.972 29.700 0.022 0.000 1.067 43 E HN 0.877 nan 8.360 nan 0.000 0.398 44 G N 1.224 110.193 108.800 0.281 0.000 2.976 44 G HA2 0.552 4.512 3.960 0.000 0.000 0.276 44 G HA3 0.552 4.512 3.960 0.000 0.000 0.276 44 G C -1.200 173.803 174.900 0.173 0.000 1.207 44 G CA -0.328 44.939 45.100 0.278 0.000 0.803 44 G HN 0.263 nan 8.290 nan 0.000 0.572 45 V N 0.916 120.918 119.914 0.147 0.000 2.655 45 V HA 0.379 4.499 4.120 0.000 0.000 0.301 45 V C -0.016 176.103 176.094 0.041 0.000 1.082 45 V CA -0.750 61.593 62.300 0.072 0.000 0.899 45 V CB 1.454 33.298 31.823 0.034 0.000 1.014 45 V HN 0.869 nan 8.190 nan 0.000 0.429 46 V N 4.842 124.753 119.914 -0.005 0.000 2.493 46 V HA 0.236 4.356 4.120 0.000 0.000 0.292 46 V C 1.066 177.119 176.094 -0.068 0.000 1.016 46 V CA 0.470 62.730 62.300 -0.066 0.000 1.097 46 V CB -0.286 31.409 31.823 -0.213 0.000 0.947 46 V HN 0.878 nan 8.190 nan 0.000 0.479 47 I N 1.814 122.349 120.570 -0.059 0.000 3.443 47 I HA 0.647 4.817 4.170 0.000 0.000 0.277 47 I C 1.149 177.170 176.117 -0.159 0.000 1.169 47 I CA 0.417 61.654 61.300 -0.105 0.000 1.419 47 I CB 0.153 38.115 38.000 -0.063 0.000 1.331 47 I HN 0.595 nan 8.210 nan 0.000 0.458 48 A N 1.389 124.171 122.820 -0.064 0.000 2.261 48 A HA 0.808 5.128 4.320 0.000 0.000 0.323 48 A C -0.897 176.668 177.584 -0.031 0.000 1.107 48 A CA -0.384 51.634 52.037 -0.033 0.000 0.883 48 A CB 1.539 20.625 19.000 0.143 0.000 1.251 48 A HN 0.355 nan 8.150 nan 0.000 0.502 49 I N -0.863 119.703 120.570 -0.008 0.000 2.722 49 I HA 0.350 4.520 4.170 0.000 0.000 0.292 49 I C 0.851 176.990 176.117 0.037 0.000 1.267 49 I CA -0.657 60.645 61.300 0.003 0.000 1.036 49 I CB 1.767 39.755 38.000 -0.020 0.000 1.281 49 I HN 0.983 nan 8.210 nan 0.000 0.423 50 R N 5.057 125.600 120.500 0.073 0.000 0.969 50 R HA 0.007 4.347 4.340 0.000 0.000 0.064 50 R C -0.424 175.914 176.300 0.062 0.000 0.434 50 R CA 0.822 56.963 56.100 0.068 0.000 2.090 50 R CB -0.577 29.799 30.300 0.127 0.000 0.467 50 R HN 0.686 nan 8.270 nan 0.000 0.791 51 N N 0.603 119.348 118.700 0.074 0.000 2.792 51 N HA -0.096 4.644 4.740 0.000 0.000 0.258 51 N C -0.923 174.623 175.510 0.060 0.000 1.118 51 N CA 0.668 53.759 53.050 0.067 0.000 0.672 51 N CB -0.371 38.152 38.487 0.060 0.000 0.913 51 N HN 0.534 nan 8.380 nan 0.000 0.562 52 R N -0.425 120.115 120.500 0.067 0.000 2.486 52 R HA 0.336 4.676 4.340 0.000 0.000 0.388 52 R C 1.209 177.580 176.300 0.117 0.000 0.810 52 R CA 0.434 56.589 56.100 0.092 0.000 1.057 52 R CB 0.051 30.412 30.300 0.102 0.000 1.670 52 R HN 0.637 nan 8.270 nan 0.000 0.551 53 G N 1.293 110.141 108.800 0.080 0.000 2.509 53 G HA2 -0.389 3.571 3.960 0.000 0.000 0.259 53 G HA3 -0.389 3.571 3.960 0.000 0.000 0.259 53 G C 0.779 175.702 174.900 0.038 0.000 1.169 53 G CA 0.101 45.246 45.100 0.075 0.000 0.953 53 G HN 0.198 nan 8.290 nan 0.000 0.563 54 L N 2.034 123.236 121.223 -0.035 0.000 2.051 54 L HA 0.015 4.355 4.340 0.000 0.000 0.214 54 L C 1.636 178.370 176.870 -0.227 0.000 1.076 54 L CA 2.557 57.377 54.840 -0.032 0.000 0.758 54 L CB -0.881 40.985 42.059 -0.323 0.000 0.890 54 L HN 0.633 nan 8.230 nan 0.000 0.433 55 H N 0.156 119.234 119.070 0.013 0.000 2.668 55 H HA 0.549 5.105 4.556 0.000 0.000 0.303 55 H C -0.227 175.047 175.328 -0.089 0.000 1.074 55 H CA -0.051 55.972 56.048 -0.042 0.000 1.406 55 H CB 0.616 30.366 29.762 -0.020 0.000 1.442 55 H HN 0.162 nan 8.280 nan 0.000 0.482 56 S N 0.983 116.646 115.700 -0.061 0.000 2.558 56 S HA 0.647 5.117 4.470 0.000 0.000 0.277 56 S C -0.961 173.538 174.600 -0.169 0.000 1.143 56 S CA -0.590 57.560 58.200 -0.083 0.000 0.865 56 S CB 2.300 65.434 63.200 -0.110 0.000 1.102 56 S HN 0.919 nan 8.310 nan 0.000 0.454 57 A N 0.798 123.520 122.820 -0.163 0.000 2.593 57 A HA 0.930 5.250 4.320 0.000 0.000 0.290 57 A C -0.892 176.562 177.584 -0.217 0.000 1.126 57 A CA -0.753 51.028 52.037 -0.427 0.000 0.695 57 A CB 0.621 19.444 19.000 -0.296 0.000 1.290 57 A HN 0.767 nan 8.150 nan 0.000 0.414 58 F N -0.639 119.287 119.950 -0.039 0.000 2.619 58 F HA 0.272 4.799 4.527 0.000 0.000 0.281 58 F C 0.529 176.258 175.800 -0.118 0.000 1.065 58 F CA 0.250 58.149 58.000 -0.168 0.000 1.304 58 F CB 0.043 38.871 39.000 -0.286 0.000 1.059 58 F HN 0.452 nan 8.300 nan 0.000 0.648 59 T N 2.486 117.036 114.554 -0.006 0.000 1.309 59 T HA -0.043 4.307 4.350 0.000 0.000 0.685 59 T C -0.714 174.000 174.700 0.024 0.000 0.967 59 T CA -0.163 61.905 62.100 -0.053 0.000 3.630 59 T CB -1.444 67.419 68.868 -0.009 0.000 2.070 59 T HN 0.141 nan 8.240 nan 0.000 0.393 60 V N 3.728 123.646 119.914 0.007 0.000 2.495 60 V HA 0.701 4.821 4.120 0.000 0.000 0.298 60 V C 0.408 176.607 176.094 0.175 0.000 1.031 60 V CA -1.117 61.257 62.300 0.123 0.000 0.871 60 V CB 2.045 34.023 31.823 0.258 0.000 0.988 60 V HN 0.618 nan 8.190 nan 0.000 0.432 61 R N 2.837 123.439 120.500 0.171 0.000 2.297 61 R HA 0.463 4.803 4.340 0.000 0.000 0.308 61 R C 0.371 176.792 176.300 0.202 0.000 1.029 61 R CA -0.262 55.934 56.100 0.161 0.000 0.929 61 R CB 1.730 32.074 30.300 0.073 0.000 1.046 61 R HN 0.912 nan 8.270 nan 0.000 0.461 62 K N 2.069 122.583 120.400 0.189 0.000 2.431 62 K HA 0.267 4.587 4.320 0.000 0.000 0.213 62 K C -0.260 176.345 176.600 0.009 0.000 1.258 62 K CA 0.037 56.368 56.287 0.074 0.000 0.845 62 K CB 0.640 33.083 32.500 -0.096 0.000 1.498 62 K HN 0.532 nan 8.250 nan 0.000 0.451 63 I N 2.126 122.700 120.570 0.006 0.000 6.472 63 I HA -0.261 3.909 4.170 0.000 0.000 0.126 63 I C 0.065 176.162 176.117 -0.034 0.000 1.826 63 I CA -0.398 60.898 61.300 -0.006 0.000 2.037 63 I CB -1.315 36.685 38.000 -0.000 0.000 3.494 63 I HN 0.256 nan 8.210 nan 0.000 0.169 64 S N 2.372 118.042 115.700 -0.050 0.000 2.154 64 S HA 0.012 4.482 4.470 0.000 0.000 0.154 64 S C 0.886 175.464 174.600 -0.036 0.000 1.392 64 S CA 0.807 58.969 58.200 -0.063 0.000 2.418 64 S CB -0.005 63.152 63.200 -0.073 0.000 0.325 64 S HN 0.706 nan 8.310 nan 0.000 0.348 65 N N 1.688 120.371 118.700 -0.028 0.000 2.950 65 N HA 0.301 5.041 4.740 0.000 0.000 0.313 65 N C 0.709 176.212 175.510 -0.012 0.000 1.213 65 N CA 0.678 53.718 53.050 -0.018 0.000 1.184 65 N CB -0.701 37.778 38.487 -0.013 0.000 1.454 65 N HN 0.716 nan 8.380 nan 0.000 0.532 66 G N -0.185 108.608 108.800 -0.012 0.000 2.175 66 G HA2 -0.296 3.664 3.960 0.000 0.000 0.265 66 G HA3 -0.296 3.664 3.960 0.000 0.000 0.265 66 G C -0.131 174.767 174.900 -0.004 0.000 0.979 66 G CA 0.103 45.198 45.100 -0.007 0.000 0.663 66 G HN 0.438 nan 8.290 nan 0.000 0.533 67 E N 0.329 120.526 120.200 -0.005 0.000 2.216 67 E HA 0.486 4.836 4.350 0.000 0.000 0.260 67 E C 0.601 177.203 176.600 0.004 0.000 0.880 67 E CA -0.060 56.340 56.400 -0.000 0.000 0.765 67 E CB 1.214 30.914 29.700 0.001 0.000 1.174 67 E HN 0.435 nan 8.360 nan 0.000 0.417 68 G N 1.946 110.751 108.800 0.008 0.000 2.254 68 G HA2 0.280 4.240 3.960 0.000 0.000 0.253 68 G HA3 0.280 4.240 3.960 0.000 0.000 0.253 68 G C 0.330 175.248 174.900 0.030 0.000 1.246 68 G CA -0.078 45.032 45.100 0.017 0.000 0.946 68 G HN 0.234 nan 8.290 nan 0.000 0.474 69 V N 0.348 120.295 119.914 0.055 0.000 2.815 69 V HA 0.870 4.990 4.120 0.000 0.000 0.314 69 V C -0.457 175.718 176.094 0.136 0.000 1.064 69 V CA -1.297 61.057 62.300 0.091 0.000 0.952 69 V CB 2.151 34.045 31.823 0.119 0.000 1.020 69 V HN 0.761 nan 8.190 nan 0.000 0.439 70 E N 1.990 122.249 120.200 0.098 0.000 2.278 70 E HA 0.602 4.952 4.350 0.000 0.000 0.272 70 E C -1.194 175.363 176.600 -0.073 0.000 0.890 70 E CA -0.825 55.603 56.400 0.046 0.000 0.770 70 E CB 2.298 32.003 29.700 0.007 0.000 1.212 70 E HN 0.870 nan 8.360 nan 0.000 0.415 71 R N 3.084 123.436 120.500 -0.248 0.000 2.621 71 R HA 0.451 4.791 4.340 0.000 0.000 0.292 71 R C -1.326 174.570 176.300 -0.673 0.000 0.969 71 R CA -0.698 55.057 56.100 -0.574 0.000 0.887 71 R CB 1.618 31.281 30.300 -1.062 0.000 1.180 71 R HN 0.310 nan 8.270 nan 0.000 0.450 72 V N 1.973 121.531 119.914 -0.593 0.000 2.294 72 V HA 0.516 4.636 4.120 0.000 0.000 0.272 72 V C -0.541 175.201 176.094 -0.588 0.000 1.027 72 V CA -0.803 61.208 62.300 -0.482 0.000 0.823 72 V CB 0.130 31.784 31.823 -0.282 0.000 1.030 72 V HN 0.483 nan 8.190 nan 0.000 0.457 73 F N 2.679 122.337 119.950 -0.487 0.000 2.389 73 F HA 0.493 5.020 4.527 0.000 0.000 0.337 73 F C 1.146 176.559 175.800 -0.644 0.000 1.112 73 F CA -0.244 57.426 58.000 -0.550 0.000 1.192 73 F CB 1.007 39.650 39.000 -0.595 0.000 1.185 73 F HN 0.405 nan 8.300 nan 0.000 0.552 74 Q N 1.900 121.592 119.800 -0.179 0.000 2.901 74 Q HA 0.067 4.407 4.340 0.000 0.000 0.265 74 Q C 1.459 177.389 176.000 -0.117 0.000 1.263 74 Q CA -0.034 55.669 55.803 -0.167 0.000 1.088 74 Q CB 0.443 29.141 28.738 -0.067 0.000 1.339 74 Q HN 0.961 nan 8.270 nan 0.000 0.546 75 T N 0.958 115.390 114.554 -0.204 0.000 2.802 75 T HA -0.268 4.082 4.350 0.000 0.000 0.240 75 T C 0.802 175.612 174.700 0.183 0.000 1.158 75 T CA 2.021 64.216 62.100 0.158 0.000 1.120 75 T CB -0.082 68.904 68.868 0.196 0.000 0.809 75 T HN 0.576 nan 8.240 nan 0.000 0.494 76 H N 0.637 119.737 119.070 0.051 0.000 2.704 76 H HA 0.573 5.129 4.556 0.000 0.000 0.315 76 H C 0.328 175.639 175.328 -0.028 0.000 1.117 76 H CA -0.126 55.923 56.048 0.002 0.000 1.129 76 H CB -0.496 29.252 29.762 -0.024 0.000 1.439 76 H HN 0.211 nan 8.280 nan 0.000 0.528 77 S N 1.176 116.920 115.700 0.073 0.000 2.442 77 S HA 0.236 4.706 4.470 0.000 0.000 0.297 77 S C -1.593 172.958 174.600 -0.083 0.000 1.131 77 S CA -1.540 56.662 58.200 0.004 0.000 1.092 77 S CB 1.296 64.499 63.200 0.005 0.000 0.998 77 S HN -0.011 nan 8.310 nan 0.000 0.478 78 P HA -0.135 nan 4.420 nan 0.000 0.219 78 P C 1.234 178.158 177.300 -0.627 0.000 1.144 78 P CA 0.969 63.885 63.100 -0.307 0.000 0.806 78 P CB -0.108 31.472 31.700 -0.200 0.000 0.771 79 V N -4.215 115.468 119.914 -0.386 0.000 3.573 79 V HA 0.007 4.127 4.120 0.000 0.000 0.270 79 V C 1.744 177.676 176.094 -0.270 0.000 1.221 79 V CA 0.904 62.983 62.300 -0.368 0.000 1.163 79 V CB -0.819 30.996 31.823 -0.013 0.000 0.847 79 V HN -0.018 nan 8.190 nan 0.000 0.468 80 V N 0.469 120.247 119.914 -0.228 0.000 2.725 80 V HA 0.024 4.144 4.120 0.000 0.000 0.247 80 V C 1.519 177.496 176.094 -0.195 0.000 1.058 80 V CA 2.047 64.264 62.300 -0.139 0.000 1.080 80 V CB -0.146 31.663 31.823 -0.024 0.000 0.713 80 V HN 0.946 nan 8.190 nan 0.000 0.465 81 D N 0.462 120.690 120.400 -0.288 0.000 3.927 81 D HA -0.254 4.386 4.640 0.000 0.000 0.142 81 D C 0.724 176.947 176.300 -0.128 0.000 0.830 81 D CA 2.129 55.988 54.000 -0.236 0.000 1.091 81 D CB -1.214 39.455 40.800 -0.217 0.000 0.495 81 D HN 0.758 nan 8.370 nan 0.000 0.489 82 S N -0.011 115.632 115.700 -0.096 0.000 2.719 82 S HA 0.635 5.105 4.470 0.000 0.000 0.285 82 S C 0.020 174.557 174.600 -0.105 0.000 1.137 82 S CA -0.245 57.905 58.200 -0.084 0.000 1.012 82 S CB 2.001 65.168 63.200 -0.055 0.000 1.134 82 S HN 1.010 nan 8.310 nan 0.000 0.544 83 I N 0.917 121.416 120.570 -0.120 0.000 2.715 83 I HA 0.291 4.461 4.170 0.000 0.000 0.278 83 I C -0.485 175.539 176.117 -0.155 0.000 1.388 83 I CA 0.002 61.213 61.300 -0.149 0.000 1.129 83 I CB 1.142 39.014 38.000 -0.213 0.000 1.422 83 I HN 0.813 nan 8.210 nan 0.000 0.436 84 S N 3.778 119.422 115.700 -0.093 0.000 2.477 84 S HA 0.554 5.024 4.470 0.000 0.000 0.261 84 S C 0.479 175.037 174.600 -0.069 0.000 1.197 84 S CA 0.575 58.729 58.200 -0.077 0.000 1.015 84 S CB 1.680 64.860 63.200 -0.033 0.000 1.077 84 S HN 0.691 nan 8.310 nan 0.000 0.505 85 V N -0.772 119.122 119.914 -0.034 0.000 3.161 85 V HA 0.295 4.415 4.120 0.000 0.000 0.228 85 V C 0.807 176.915 176.094 0.022 0.000 1.415 85 V CA 1.175 63.475 62.300 -0.001 0.000 1.285 85 V CB -0.587 31.220 31.823 -0.028 0.000 1.100 85 V HN 0.904 nan 8.190 nan 0.000 0.478 86 K N 0.747 121.152 120.400 0.008 0.000 10.031 86 K HA -0.272 4.048 4.320 0.000 0.000 0.514 86 K C 0.751 177.361 176.600 0.016 0.000 0.374 86 K CA 2.543 58.839 56.287 0.014 0.000 1.951 86 K CB -0.878 31.637 32.500 0.025 0.000 0.736 86 K HN 0.690 nan 8.250 nan 0.000 1.121 87 R N 0.615 121.130 120.500 0.025 0.000 2.535 87 R HA 0.319 4.659 4.340 0.000 0.000 0.274 87 R C -1.460 174.859 176.300 0.031 0.000 1.090 87 R CA -0.753 55.362 56.100 0.024 0.000 0.930 87 R CB 1.145 31.458 30.300 0.022 0.000 1.223 87 R HN 0.303 nan 8.270 nan 0.000 0.441 88 R N 2.137 122.653 120.500 0.026 0.000 2.474 88 R HA 0.723 5.063 4.340 0.000 0.000 0.295 88 R C -0.566 175.749 176.300 0.025 0.000 0.980 88 R CA -0.858 55.260 56.100 0.031 0.000 0.934 88 R CB 2.046 32.362 30.300 0.027 0.000 1.101 88 R HN 0.585 nan 8.270 nan 0.000 0.469 89 G N 0.399 109.215 108.800 0.026 0.000 2.574 89 G HA2 0.576 4.536 3.960 0.000 0.000 0.299 89 G HA3 0.576 4.536 3.960 0.000 0.000 0.299 89 G C -1.334 173.581 174.900 0.024 0.000 1.298 89 G CA -1.054 44.059 45.100 0.023 0.000 0.952 89 G HN 0.748 nan 8.290 nan 0.000 0.477 90 A N 0.337 123.171 122.820 0.024 0.000 2.354 90 A HA 0.592 4.912 4.320 0.000 0.000 0.281 90 A C 0.562 178.167 177.584 0.035 0.000 1.174 90 A CA -0.316 51.736 52.037 0.025 0.000 0.828 90 A CB 1.004 20.017 19.000 0.021 0.000 1.099 90 A HN 0.856 nan 8.150 nan 0.000 0.516 91 V N 2.602 122.538 119.914 0.038 0.000 2.996 91 V HA 0.255 4.375 4.120 0.000 0.000 0.235 91 V C 1.275 177.398 176.094 0.048 0.000 1.205 91 V CA 0.691 63.028 62.300 0.062 0.000 1.225 91 V CB -0.503 31.358 31.823 0.063 0.000 0.995 91 V HN 1.089 nan 8.190 nan 0.000 0.484 92 R N 0.569 121.083 120.500 0.024 0.000 3.305 92 R HA -0.194 4.146 4.340 0.000 0.000 0.268 92 R C -0.433 175.862 176.300 -0.008 0.000 1.087 92 R CA 0.788 56.891 56.100 0.004 0.000 0.725 92 R CB -0.967 29.331 30.300 -0.004 0.000 1.233 92 R HN 0.460 nan 8.270 nan 0.000 0.416 93 K N -1.912 118.489 120.400 0.003 0.000 2.672 93 K HA 0.628 4.948 4.320 0.000 0.000 0.295 93 K C -0.518 176.075 176.600 -0.012 0.000 1.042 93 K CA 0.082 56.364 56.287 -0.008 0.000 0.869 93 K CB 1.009 33.524 32.500 0.024 0.000 1.541 93 K HN 0.071 nan 8.250 nan 0.000 0.396 94 A N 0.524 123.323 122.820 -0.035 0.000 2.070 94 A HA 0.376 4.696 4.320 0.000 0.000 0.202 94 A C -0.494 177.021 177.584 -0.114 0.000 1.277 94 A CA 0.626 52.633 52.037 -0.051 0.000 0.872 94 A CB 0.198 19.177 19.000 -0.036 0.000 0.933 94 A HN 0.267 nan 8.150 nan 0.000 0.475 95 K N 0.138 120.432 120.400 -0.177 0.000 2.579 95 K HA 0.592 4.912 4.320 0.000 0.000 0.250 95 K C -1.298 175.081 176.600 -0.369 0.000 0.952 95 K CA -0.101 55.908 56.287 -0.463 0.000 0.857 95 K CB 1.467 33.556 32.500 -0.684 0.000 1.123 95 K HN 0.069 nan 8.250 nan 0.000 0.433 96 L N 4.290 125.316 121.223 -0.329 0.000 2.865 96 L HA 0.275 4.615 4.340 0.000 0.000 0.233 96 L C 0.179 176.908 176.870 -0.235 0.000 1.320 96 L CA 0.207 54.952 54.840 -0.160 0.000 1.225 96 L CB -0.723 41.190 42.059 -0.244 0.000 1.542 96 L HN 0.735 nan 8.230 nan 0.000 0.432 97 Y N -1.361 118.982 120.300 0.072 0.000 2.509 97 Y HA -0.209 4.341 4.550 0.000 0.000 0.293 97 Y C 1.623 177.537 175.900 0.024 0.000 1.133 97 Y CA 0.051 58.164 58.100 0.021 0.000 1.283 97 Y CB -0.274 38.217 38.460 0.052 0.000 1.001 97 Y HN 0.508 nan 8.280 nan 0.000 0.555 98 Y N -2.198 118.166 120.300 0.106 0.000 2.506 98 Y HA 0.115 4.665 4.550 0.000 0.000 0.335 98 Y C 0.965 176.894 175.900 0.048 0.000 1.218 98 Y CA -0.199 57.940 58.100 0.066 0.000 1.260 98 Y CB -0.574 37.906 38.460 0.033 0.000 1.085 98 Y HN 0.083 nan 8.280 nan 0.000 0.495 99 L N -0.135 120.915 121.223 -0.289 0.000 2.701 99 L HA 0.259 4.599 4.340 0.000 0.000 0.238 99 L C 1.456 178.276 176.870 -0.085 0.000 1.106 99 L CA 0.310 54.988 54.840 -0.270 0.000 0.898 99 L CB -0.191 41.660 42.059 -0.346 0.000 1.188 99 L HN 0.204 nan 8.230 nan 0.000 0.508 100 R N 1.063 121.552 120.500 -0.018 0.000 2.339 100 R HA -0.048 4.292 4.340 0.000 0.000 0.199 100 R C -0.168 176.138 176.300 0.011 0.000 1.018 100 R CA 0.461 56.566 56.100 0.009 0.000 1.036 100 R CB -0.063 30.254 30.300 0.029 0.000 0.899 100 R HN 0.285 nan 8.270 nan 0.000 0.473 101 E N -0.709 119.498 120.200 0.012 0.000 3.626 101 E HA 0.269 4.619 4.350 0.000 0.000 0.245 101 E C -0.032 176.580 176.600 0.020 0.000 1.236 101 E CA -0.252 56.161 56.400 0.022 0.000 1.072 101 E CB 0.878 30.602 29.700 0.039 0.000 1.309 101 E HN -0.081 nan 8.360 nan 0.000 0.400 102 R N -0.221 120.281 120.500 0.003 0.000 4.999 102 R HA 0.406 4.746 4.340 0.000 0.000 0.115 102 R C -0.209 176.092 176.300 0.002 0.000 1.404 102 R CA 0.572 56.674 56.100 0.003 0.000 0.925 102 R CB -0.163 30.125 30.300 -0.020 0.000 1.282 102 R HN 0.309 nan 8.270 nan 0.000 0.405 103 T N 0.149 114.699 114.554 -0.006 0.000 0.541 103 T HA -0.092 4.258 4.350 0.000 0.000 0.774 103 T C 0.442 175.142 174.700 0.000 0.000 0.992 103 T CA 0.257 62.356 62.100 -0.002 0.000 4.077 103 T CB -0.835 68.034 68.868 0.002 0.000 2.303 103 T HN 0.685 nan 8.240 nan 0.000 0.398 104 G N 0.852 109.652 108.800 0.001 0.000 2.497 104 G HA2 0.172 4.132 3.960 0.000 0.000 0.228 104 G HA3 0.172 4.132 3.960 0.000 0.000 0.228 104 G C 0.903 175.807 174.900 0.006 0.000 1.190 104 G CA 0.884 45.985 45.100 0.003 0.000 0.857 104 G HN 1.121 nan 8.290 nan 0.000 0.526 105 K N -0.225 120.180 120.400 0.008 0.000 3.870 105 K HA -0.328 3.992 4.320 0.000 0.000 0.370 105 K C 1.982 178.591 176.600 0.016 0.000 0.607 105 K CA 2.524 58.818 56.287 0.011 0.000 1.617 105 K CB -1.774 30.733 32.500 0.011 0.000 1.221 105 K HN 1.107 nan 8.250 nan 0.000 0.485 106 A N -0.053 122.777 122.820 0.015 0.000 2.035 106 A HA 0.466 4.786 4.320 0.000 0.000 0.208 106 A C 2.020 179.616 177.584 0.020 0.000 1.206 106 A CA 1.253 53.304 52.037 0.023 0.000 0.773 106 A CB 0.028 19.043 19.000 0.024 0.000 0.878 106 A HN 0.393 nan 8.150 nan 0.000 0.469 107 A N -0.021 122.801 122.820 0.003 0.000 2.208 107 A HA 0.193 4.513 4.320 0.000 0.000 0.209 107 A C 1.106 178.682 177.584 -0.013 0.000 1.161 107 A CA -0.339 51.686 52.037 -0.020 0.000 0.782 107 A CB -0.246 18.738 19.000 -0.027 0.000 0.816 107 A HN 0.469 nan 8.150 nan 0.000 0.477 108 R N 0.149 120.652 120.500 0.005 0.000 2.583 108 R HA 0.241 4.581 4.340 0.000 0.000 0.274 108 R C -0.537 175.773 176.300 0.017 0.000 0.998 108 R CA 0.625 56.731 56.100 0.010 0.000 1.081 108 R CB -0.030 30.279 30.300 0.015 0.000 0.940 108 R HN 0.563 nan 8.270 nan 0.000 0.413 109 I N -0.918 119.661 120.570 0.015 0.000 2.468 109 I HA 0.351 4.521 4.170 0.000 0.000 0.285 109 I C -0.980 175.151 176.117 0.023 0.000 1.039 109 I CA -1.428 59.887 61.300 0.024 0.000 1.074 109 I CB 1.891 39.900 38.000 0.015 0.000 1.228 109 I HN 0.153 nan 8.210 nan 0.000 0.436 110 K N 4.844 125.260 120.400 0.027 0.000 2.453 110 K HA 0.098 4.418 4.320 0.000 0.000 0.280 110 K C 0.140 176.752 176.600 0.020 0.000 1.045 110 K CA 0.121 56.422 56.287 0.022 0.000 1.059 110 K CB 0.102 32.615 32.500 0.022 0.000 0.901 110 K HN 0.725 nan 8.250 nan 0.000 0.475 111 E N 1.955 122.166 120.200 0.017 0.000 2.485 111 E HA -0.130 4.220 4.350 0.000 0.000 0.266 111 E C 0.882 177.492 176.600 0.016 0.000 1.137 111 E CA 0.021 56.431 56.400 0.016 0.000 1.010 111 E CB 0.354 30.062 29.700 0.014 0.000 0.986 111 E HN 0.479 nan 8.360 nan 0.000 0.460 112 R N 1.321 121.831 120.500 0.016 0.000 2.107 112 R HA -0.015 4.325 4.340 0.000 0.000 0.223 112 R C 0.158 176.466 176.300 0.012 0.000 1.138 112 R CA 1.290 57.399 56.100 0.015 0.000 0.900 112 R CB -0.602 29.708 30.300 0.016 0.000 0.814 112 R HN 0.738 nan 8.270 nan 0.000 0.437 113 L N 0.441 121.670 121.223 0.010 0.000 2.768 113 L HA -0.241 4.099 4.340 0.000 0.000 0.566 113 L C -1.521 175.353 176.870 0.006 0.000 1.001 113 L CA 0.659 55.503 54.840 0.007 0.000 1.287 113 L CB -0.557 41.507 42.059 0.007 0.000 1.674 113 L HN 0.731 nan 8.230 nan 0.000 0.827 114 N N 0.000 118.703 118.700 0.004 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.052 53.050 0.003 0.000 0.885 114 N CB 0.000 38.489 38.487 0.003 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667