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 2jjv_1_B DATA FIRST_RESID 2 DATA SEQUENCE EELQVIQPDK SISVAAGESA TLHcTVTSLI PVGPIQWFRG AGPGRELIYN DATA SEQUENCE QKEGHFPRVT TVSDLTKRNN MDFSIRISNI TPADAGTYYc VKFRKGSPDH DATA SEQUENCE VEFKSGAGTE LSVRA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.624 176.600 0.040 0.000 1.382 2 E CA 0.000 56.417 56.400 0.029 0.000 0.976 2 E CB 0.000 29.715 29.700 0.026 0.000 0.812 3 E N 1.234 121.462 120.200 0.046 0.000 2.415 3 E HA 0.554 4.903 4.350 -0.000 0.000 0.262 3 E C 0.585 177.234 176.600 0.081 0.000 1.038 3 E CA 0.146 56.589 56.400 0.072 0.000 0.921 3 E CB 0.704 30.448 29.700 0.073 0.000 0.950 3 E HN 1.562 nan 8.360 nan 0.000 0.438 4 L N 1.628 122.928 121.223 0.128 0.000 2.578 4 L HA 0.073 4.413 4.340 -0.000 0.000 0.279 4 L C -0.072 176.853 176.870 0.093 0.000 1.227 4 L CA 0.172 55.094 54.840 0.136 0.000 0.900 4 L CB 0.552 42.750 42.059 0.232 0.000 1.144 4 L HN 0.631 nan 8.230 nan 0.000 0.496 5 Q N 4.204 124.039 119.800 0.058 0.000 2.387 5 Q HA 0.499 4.839 4.340 -0.000 0.000 0.273 5 Q C -1.177 174.836 176.000 0.022 0.000 1.089 5 Q CA -0.713 55.102 55.803 0.019 0.000 0.824 5 Q CB 2.452 31.199 28.738 0.015 0.000 1.367 5 Q HN 0.487 nan 8.270 nan 0.000 0.443 6 V N 3.014 122.924 119.914 -0.008 0.000 2.350 6 V HA 0.466 4.586 4.120 -0.000 0.000 0.285 6 V C -0.166 175.931 176.094 0.005 0.000 1.014 6 V CA -0.483 61.812 62.300 -0.009 0.000 0.831 6 V CB 1.071 32.859 31.823 -0.057 0.000 1.000 6 V HN 0.574 nan 8.190 nan 0.000 0.433 7 I N 4.713 125.305 120.570 0.036 0.000 2.330 7 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 7 I C 0.053 176.215 176.117 0.075 0.000 1.001 7 I CA -0.269 61.060 61.300 0.049 0.000 1.193 7 I CB 1.474 39.505 38.000 0.051 0.000 1.345 7 I HN 0.556 nan 8.210 nan 0.000 0.461 8 Q N 7.937 127.784 119.800 0.079 0.000 2.466 8 Q HA 0.264 4.604 4.340 -0.000 0.000 0.242 8 Q C -1.620 174.447 176.000 0.112 0.000 1.046 8 Q CA -1.682 54.196 55.803 0.125 0.000 0.841 8 Q CB 1.668 30.478 28.738 0.121 0.000 1.193 8 Q HN 0.450 nan 8.270 nan 0.000 0.508 9 P HA -0.071 nan 4.420 nan 0.000 0.229 9 P C -0.429 176.922 177.300 0.085 0.000 1.160 9 P CA 0.745 63.892 63.100 0.079 0.000 0.777 9 P CB 0.486 32.213 31.700 0.044 0.000 0.814 10 D N 0.378 120.853 120.400 0.124 0.000 2.280 10 D HA 0.132 4.771 4.640 -0.000 0.000 0.236 10 D C 1.023 177.370 176.300 0.079 0.000 1.082 10 D CA -0.346 53.717 54.000 0.105 0.000 0.834 10 D CB 1.808 42.688 40.800 0.134 0.000 1.100 10 D HN -0.001 nan 8.370 nan 0.000 0.486 11 K N 0.453 120.887 120.400 0.056 0.000 2.155 11 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 11 K C 0.794 177.415 176.600 0.036 0.000 1.052 11 K CA 0.597 56.911 56.287 0.044 0.000 0.948 11 K CB 0.192 32.714 32.500 0.036 0.000 0.728 11 K HN 0.461 nan 8.250 nan 0.000 0.448 12 S N 0.050 115.770 115.700 0.034 0.000 2.547 12 S HA 0.589 5.059 4.470 -0.000 0.000 0.270 12 S C -0.840 173.768 174.600 0.013 0.000 1.150 12 S CA -1.223 56.991 58.200 0.023 0.000 0.850 12 S CB 1.351 64.563 63.200 0.021 0.000 1.118 12 S HN 0.224 nan 8.310 nan 0.000 0.461 13 I N -1.195 119.372 120.570 -0.006 0.000 2.865 13 I HA 0.877 5.047 4.170 -0.000 0.000 0.302 13 I C -0.955 175.146 176.117 -0.027 0.000 1.140 13 I CA -0.815 60.470 61.300 -0.025 0.000 1.021 13 I CB 2.291 40.251 38.000 -0.066 0.000 1.233 13 I HN 0.547 nan 8.210 nan 0.000 0.427 14 S N 3.128 118.811 115.700 -0.027 0.000 2.521 14 S HA 0.836 5.306 4.470 -0.000 0.000 0.295 14 S C -0.523 174.057 174.600 -0.034 0.000 1.098 14 S CA -0.629 57.557 58.200 -0.023 0.000 0.999 14 S CB 2.103 65.296 63.200 -0.011 0.000 1.034 14 S HN 0.805 nan 8.310 nan 0.000 0.483 15 V N -0.321 119.571 119.914 -0.036 0.000 3.114 15 V HA 1.027 5.146 4.120 -0.000 0.000 0.308 15 V C -0.227 175.850 176.094 -0.028 0.000 1.168 15 V CA -1.315 60.961 62.300 -0.040 0.000 1.015 15 V CB 1.246 33.032 31.823 -0.061 0.000 1.050 15 V HN 0.973 nan 8.190 nan 0.000 0.433 16 A N 1.750 124.555 122.820 -0.026 0.000 2.322 16 A HA 0.876 5.196 4.320 -0.000 0.000 0.269 16 A C 0.773 178.345 177.584 -0.020 0.000 1.094 16 A CA -0.061 51.965 52.037 -0.018 0.000 0.807 16 A CB 0.531 19.521 19.000 -0.016 0.000 1.047 16 A HN 2.468 nan 8.150 nan 0.000 0.487 17 A N 0.224 123.036 122.820 -0.013 0.000 2.567 17 A HA 0.457 4.777 4.320 -0.000 0.000 0.240 17 A C 1.602 179.177 177.584 -0.015 0.000 1.053 17 A CA 1.009 53.040 52.037 -0.011 0.000 0.755 17 A CB -0.811 18.186 19.000 -0.005 0.000 0.978 17 A HN 2.741 nan 8.150 nan 0.000 0.507 18 G N 1.637 110.426 108.800 -0.017 0.000 2.258 18 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.233 18 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.233 18 G C 0.200 175.083 174.900 -0.028 0.000 1.006 18 G CA 0.434 45.523 45.100 -0.019 0.000 0.620 18 G HN 0.857 nan 8.290 nan 0.000 0.511 19 E N 1.005 121.185 120.200 -0.033 0.000 2.369 19 E HA 0.514 4.864 4.350 -0.000 0.000 0.255 19 E C 0.718 177.282 176.600 -0.059 0.000 1.172 19 E CA 0.223 56.597 56.400 -0.043 0.000 0.932 19 E CB 0.796 30.469 29.700 -0.044 0.000 1.040 19 E HN 0.523 nan 8.360 nan 0.000 0.454 20 S N -0.302 115.354 115.700 -0.072 0.000 2.617 20 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 20 S C -0.473 174.048 174.600 -0.131 0.000 1.189 20 S CA -0.989 57.151 58.200 -0.100 0.000 1.036 20 S CB 1.645 64.786 63.200 -0.098 0.000 1.014 20 S HN 0.543 nan 8.310 nan 0.000 0.522 21 A N 1.943 124.653 122.820 -0.183 0.000 2.318 21 A HA 0.679 4.999 4.320 -0.000 0.000 0.324 21 A C -0.048 177.352 177.584 -0.306 0.000 1.170 21 A CA -0.759 51.136 52.037 -0.238 0.000 0.810 21 A CB 0.736 19.562 19.000 -0.289 0.000 1.198 21 A HN 0.796 nan 8.150 nan 0.000 0.484 22 T N 3.486 117.850 114.554 -0.316 0.000 2.756 22 T HA 0.496 4.846 4.350 -0.000 0.000 0.290 22 T C -0.390 173.978 174.700 -0.553 0.000 0.985 22 T CA 0.023 61.877 62.100 -0.410 0.000 0.955 22 T CB 0.146 68.808 68.868 -0.344 0.000 0.930 22 T HN 0.442 nan 8.240 nan 0.000 0.451 23 L N 4.342 125.214 121.223 -0.585 0.000 2.280 23 L HA 0.435 4.775 4.340 -0.000 0.000 0.287 23 L C 0.136 176.849 176.870 -0.261 0.000 1.023 23 L CA -0.816 53.718 54.840 -0.510 0.000 0.819 23 L CB 0.620 42.178 42.059 -0.835 0.000 1.212 23 L HN 0.680 nan 8.230 nan 0.000 0.420 24 H N 1.769 120.909 119.070 0.117 0.000 2.487 24 H HA 0.460 5.015 4.556 -0.001 0.000 0.333 24 H C -0.579 174.961 175.328 0.353 0.000 1.114 24 H CA -0.202 55.959 56.048 0.188 0.000 1.310 24 H CB 1.732 31.553 29.762 0.099 0.000 1.462 24 H HN 0.542 nan 8.280 nan 0.000 0.516 25 c N 3.024 121.911 118.600 0.479 0.000 2.891 25 c HA 0.500 5.070 4.570 -0.000 0.000 0.342 25 c C -0.842 173.419 174.090 0.286 0.000 1.126 25 c CA -0.229 56.304 56.329 0.341 0.000 1.322 25 c CB 0.593 43.282 42.510 0.297 0.000 1.763 25 c HN 0.905 nan 8.230 nan 0.000 0.491 26 T N 4.326 119.002 114.554 0.203 0.000 2.893 26 T HA 0.701 5.051 4.350 -0.000 0.000 0.291 26 T C -0.236 174.575 174.700 0.185 0.000 1.028 26 T CA -0.492 61.724 62.100 0.193 0.000 0.995 26 T CB 1.615 70.549 68.868 0.110 0.000 1.051 26 T HN 1.281 nan 8.240 nan 0.000 0.470 27 V N -0.234 119.820 119.914 0.234 0.000 2.881 27 V HA 0.810 4.930 4.120 -0.000 0.000 0.316 27 V C 0.793 176.966 176.094 0.132 0.000 1.070 27 V CA -0.594 61.808 62.300 0.170 0.000 0.976 27 V CB 1.488 33.430 31.823 0.199 0.000 1.038 27 V HN 1.018 nan 8.190 nan 0.000 0.446 28 T N -1.730 112.883 114.554 0.098 0.000 3.054 28 T HA 0.388 4.738 4.350 -0.000 0.000 0.255 28 T C 0.580 175.326 174.700 0.077 0.000 1.035 28 T CA 0.505 62.651 62.100 0.077 0.000 0.941 28 T CB -0.023 68.880 68.868 0.058 0.000 1.026 28 T HN 1.106 nan 8.240 nan 0.000 0.533 29 S N -0.585 115.170 115.700 0.091 0.000 2.547 29 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 29 S C -0.132 174.519 174.600 0.085 0.000 1.150 29 S CA -0.790 57.457 58.200 0.078 0.000 0.850 29 S CB 1.097 64.337 63.200 0.067 0.000 1.118 29 S HN 0.238 nan 8.310 nan 0.000 0.461 30 L N 2.327 123.591 121.223 0.069 0.000 2.558 30 L HA 0.419 4.758 4.340 -0.000 0.000 0.225 30 L C -0.193 176.694 176.870 0.027 0.000 1.128 30 L CA 0.642 55.520 54.840 0.064 0.000 0.868 30 L CB -0.051 42.045 42.059 0.062 0.000 1.006 30 L HN 0.483 nan 8.230 nan 0.000 0.454 31 I N 0.584 121.160 120.570 0.010 0.000 2.509 31 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 31 I C -2.165 173.907 176.117 -0.076 0.000 1.020 31 I CA -2.099 59.181 61.300 -0.034 0.000 1.088 31 I CB 2.375 40.361 38.000 -0.022 0.000 1.267 31 I HN -0.229 nan 8.210 nan 0.000 0.430 32 P HA 0.088 nan 4.420 nan 0.000 0.272 32 P C -0.373 176.848 177.300 -0.132 0.000 1.223 32 P CA -0.178 62.785 63.100 -0.228 0.000 0.784 32 P CB 0.806 32.233 31.700 -0.456 0.000 0.923 33 V N 1.501 121.373 119.914 -0.070 0.000 2.763 33 V HA 0.477 4.596 4.120 -0.000 0.000 0.306 33 V C 1.173 177.272 176.094 0.008 0.000 1.059 33 V CA 1.508 63.800 62.300 -0.014 0.000 1.138 33 V CB -0.135 31.697 31.823 0.015 0.000 0.940 33 V HN 1.109 nan 8.190 nan 0.000 0.489 34 G N 5.317 114.121 108.800 0.007 0.000 2.350 34 G HA2 0.316 4.276 3.960 -0.000 0.000 0.305 34 G HA3 0.316 4.276 3.960 -0.000 0.000 0.305 34 G C -3.457 171.382 174.900 -0.102 0.000 1.479 34 G CA -0.742 44.346 45.100 -0.019 0.000 0.949 34 G HN 0.568 nan 8.290 nan 0.000 0.651 35 P HA 0.546 nan 4.420 nan 0.000 0.276 35 P C -0.364 176.844 177.300 -0.153 0.000 1.252 35 P CA -0.485 62.483 63.100 -0.220 0.000 0.802 35 P CB 1.246 32.726 31.700 -0.366 0.000 1.035 36 I N 1.690 122.131 120.570 -0.215 0.000 2.359 36 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 36 I C 0.679 176.730 176.117 -0.110 0.000 0.987 36 I CA -0.311 60.854 61.300 -0.225 0.000 1.225 36 I CB 0.873 38.523 38.000 -0.583 0.000 1.366 36 I HN 0.373 nan 8.210 nan 0.000 0.466 37 Q N 4.454 124.198 119.800 -0.093 0.000 2.413 37 Q HA 0.451 4.791 4.340 -0.000 0.000 0.276 37 Q C -1.686 174.215 176.000 -0.166 0.000 1.099 37 Q CA -0.698 54.978 55.803 -0.210 0.000 0.814 37 Q CB 2.879 31.348 28.738 -0.449 0.000 1.379 37 Q HN 0.459 nan 8.270 nan 0.000 0.436 38 W N 1.230 122.366 121.300 -0.274 0.000 2.606 38 W HA 0.584 5.244 4.660 -0.000 0.000 0.332 38 W C -0.913 175.334 176.519 -0.454 0.000 1.052 38 W CA -0.215 57.046 57.345 -0.140 0.000 1.223 38 W CB 1.082 30.554 29.460 0.020 0.000 1.383 38 W HN 0.471 nan 8.180 nan 0.000 0.524 39 F N 1.352 121.554 119.950 0.420 0.000 2.593 39 F HA 0.537 5.064 4.527 -0.000 0.000 0.320 39 F C 0.102 176.014 175.800 0.188 0.000 1.060 39 F CA -1.471 56.690 58.000 0.268 0.000 0.940 39 F CB 1.791 40.913 39.000 0.204 0.000 1.268 39 F HN 0.055 nan 8.300 nan 0.000 0.475 40 R N 1.319 121.924 120.500 0.174 0.000 2.295 40 R HA 0.623 4.963 4.340 -0.000 0.000 0.324 40 R C 0.042 176.345 176.300 0.004 0.000 0.968 40 R CA 0.157 56.109 56.100 -0.247 0.000 0.837 40 R CB 0.879 30.872 30.300 -0.511 0.000 1.133 40 R HN 0.972 nan 8.270 nan 0.000 0.450 41 G N 1.864 110.694 108.800 0.049 0.000 2.728 41 G HA2 0.083 4.043 3.960 -0.000 0.000 0.294 41 G HA3 0.083 4.043 3.960 -0.000 0.000 0.294 41 G C -1.319 173.705 174.900 0.207 0.000 1.342 41 G CA -0.419 44.766 45.100 0.141 0.000 0.866 41 G HN 0.917 nan 8.290 nan 0.000 0.534 42 A N -0.938 121.920 122.820 0.063 0.000 2.556 42 A HA 1.260 5.580 4.320 -0.000 0.000 0.294 42 A C 1.050 178.563 177.584 -0.120 0.000 1.091 42 A CA 1.238 53.198 52.037 -0.128 0.000 0.704 42 A CB 1.240 20.080 19.000 -0.266 0.000 1.300 42 A HN 3.216 nan 8.150 nan 0.000 0.406 43 G N 0.584 109.278 108.800 -0.177 0.000 2.796 43 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.571 43 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.571 43 G C -1.828 172.999 174.900 -0.121 0.000 1.370 43 G CA -0.086 44.935 45.100 -0.133 0.000 0.856 43 G HN 0.709 nan 8.290 nan 0.000 0.538 44 P HA 0.044 nan 4.420 nan 0.000 0.221 44 P C 1.710 178.990 177.300 -0.034 0.000 1.145 44 P CA 1.943 65.006 63.100 -0.062 0.000 0.795 44 P CB -0.130 31.546 31.700 -0.040 0.000 0.775 45 G N -0.149 108.635 108.800 -0.025 0.000 2.985 45 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.209 45 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.209 45 G C 0.566 175.477 174.900 0.019 0.000 1.165 45 G CA -0.393 44.708 45.100 0.002 0.000 0.776 45 G HN 0.338 nan 8.290 nan 0.000 0.541 46 R N 0.255 120.755 120.500 -0.001 0.000 2.734 46 R HA 0.299 4.639 4.340 -0.000 0.000 0.266 46 R C -0.528 175.862 176.300 0.150 0.000 1.044 46 R CA -0.287 55.842 56.100 0.049 0.000 1.128 46 R CB 0.721 31.001 30.300 -0.033 0.000 1.010 46 R HN 0.139 nan 8.270 nan 0.000 0.461 47 E N 2.457 122.787 120.200 0.216 0.000 2.151 47 E HA 0.152 4.502 4.350 -0.000 0.000 0.275 47 E C -1.046 175.764 176.600 0.349 0.000 0.936 47 E CA -1.085 55.455 56.400 0.233 0.000 0.777 47 E CB 1.131 30.915 29.700 0.139 0.000 1.108 47 E HN 0.495 nan 8.360 nan 0.000 0.401 48 L N 6.248 127.666 121.223 0.325 0.000 2.462 48 L HA 0.049 4.389 4.340 -0.000 0.000 0.272 48 L C 0.174 177.065 176.870 0.035 0.000 1.166 48 L CA 0.463 55.352 54.840 0.081 0.000 0.880 48 L CB 0.537 42.656 42.059 0.099 0.000 1.142 48 L HN 0.761 nan 8.230 nan 0.000 0.473 49 I N 5.208 125.720 120.570 -0.096 0.000 3.616 49 I HA 0.158 4.328 4.170 -0.000 0.000 0.296 49 I C -0.350 175.616 176.117 -0.251 0.000 1.226 49 I CA 0.389 61.691 61.300 0.003 0.000 1.394 49 I CB -0.477 37.621 38.000 0.164 0.000 1.171 49 I HN 0.661 nan 8.210 nan 0.000 0.442 50 Y N 1.145 121.002 120.300 -0.738 0.000 2.474 50 Y HA 0.468 5.018 4.550 -0.000 0.000 0.326 50 Y C -1.404 173.921 175.900 -0.958 0.000 1.160 50 Y CA -1.341 56.062 58.100 -1.162 0.000 1.056 50 Y CB 1.126 39.340 38.460 -0.410 0.000 1.330 50 Y HN -0.045 nan 8.280 nan 0.000 0.447 51 N N 4.570 122.163 118.700 -1.845 0.000 2.461 51 N HA 0.182 4.922 4.740 -0.000 0.000 0.284 51 N C 0.178 175.077 175.510 -1.019 0.000 1.049 51 N CA -0.399 52.050 53.050 -1.003 0.000 0.889 51 N CB 2.112 40.327 38.487 -0.454 0.000 1.365 51 N HN 0.993 nan 8.380 nan 0.000 0.499 52 Q N 2.293 121.674 119.800 -0.697 0.000 2.181 52 Q HA -0.194 4.146 4.340 -0.000 0.000 0.205 52 Q C 0.909 176.811 176.000 -0.163 0.000 0.980 52 Q CA 1.575 57.229 55.803 -0.248 0.000 0.862 52 Q CB 0.267 29.036 28.738 0.052 0.000 0.905 52 Q HN 0.435 nan 8.270 nan 0.000 0.429 53 K N 0.772 121.045 120.400 -0.212 0.000 2.062 53 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 53 K C 0.097 176.637 176.600 -0.100 0.000 1.051 53 K CA 1.566 57.765 56.287 -0.147 0.000 0.941 53 K CB 0.275 32.653 32.500 -0.203 0.000 0.719 53 K HN 0.504 nan 8.250 nan 0.000 0.440 54 E N -2.740 117.394 120.200 -0.111 0.000 2.409 54 E HA 0.472 4.822 4.350 -0.000 0.000 0.280 54 E C -0.700 175.839 176.600 -0.101 0.000 1.079 54 E CA -0.801 55.534 56.400 -0.109 0.000 0.840 54 E CB 0.824 30.477 29.700 -0.079 0.000 1.309 54 E HN 0.200 nan 8.360 nan 0.000 0.447 55 G N 0.763 109.392 108.800 -0.284 0.000 2.662 55 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.686 55 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.686 55 G C -1.422 172.986 174.900 -0.820 0.000 1.271 55 G CA -0.558 44.251 45.100 -0.486 0.000 0.816 55 G HN 0.656 nan 8.290 nan 0.000 0.608 56 H N -0.406 118.227 119.070 -0.728 0.000 2.539 56 H HA 0.549 5.104 4.556 -0.001 0.000 0.332 56 H C -0.737 174.089 175.328 -0.837 0.000 1.031 56 H CA -0.466 55.268 56.048 -0.523 0.000 1.206 56 H CB 1.168 30.775 29.762 -0.258 0.000 1.446 56 H HN 0.358 nan 8.280 nan 0.000 0.496 57 F N 3.864 123.898 119.950 0.141 0.000 2.531 57 F HA 0.226 4.752 4.527 -0.001 0.000 0.333 57 F C -1.627 174.242 175.800 0.114 0.000 1.292 57 F CA -1.780 56.294 58.000 0.123 0.000 1.184 57 F CB 1.138 40.238 39.000 0.166 0.000 1.426 57 F HN 0.360 nan 8.300 nan 0.000 0.559 58 P HA -0.125 nan 4.420 nan 0.000 0.222 58 P C 1.193 178.546 177.300 0.089 0.000 1.147 58 P CA 1.138 64.303 63.100 0.108 0.000 0.790 58 P CB 0.266 31.995 31.700 0.050 0.000 0.780 59 R N -0.430 120.129 120.500 0.098 0.000 2.235 59 R HA 0.102 4.442 4.340 -0.000 0.000 0.213 59 R C 0.466 176.780 176.300 0.024 0.000 1.059 59 R CA 0.296 56.428 56.100 0.053 0.000 0.997 59 R CB -0.115 30.216 30.300 0.052 0.000 0.884 59 R HN 0.108 nan 8.270 nan 0.000 0.462 60 V N 1.777 121.730 119.914 0.065 0.000 2.427 60 V HA 0.195 4.315 4.120 -0.000 0.000 0.286 60 V C 0.175 176.257 176.094 -0.019 0.000 1.034 60 V CA -0.590 61.701 62.300 -0.015 0.000 0.893 60 V CB 1.609 33.441 31.823 0.014 0.000 0.982 60 V HN 0.210 nan 8.190 nan 0.000 0.452 61 T N 0.143 114.636 114.554 -0.102 0.000 2.824 61 T HA 0.538 4.887 4.350 -0.000 0.000 0.282 61 T C -0.084 174.517 174.700 -0.166 0.000 0.993 61 T CA -0.617 61.429 62.100 -0.089 0.000 0.967 61 T CB 1.411 70.243 68.868 -0.061 0.000 0.960 61 T HN 0.777 nan 8.240 nan 0.000 0.441 62 T N 0.480 114.942 114.554 -0.153 0.000 2.919 62 T HA 0.278 4.628 4.350 -0.000 0.000 0.302 62 T C 1.450 176.081 174.700 -0.114 0.000 1.031 62 T CA -0.695 61.300 62.100 -0.176 0.000 1.127 62 T CB 0.886 69.673 68.868 -0.136 0.000 0.952 62 T HN 0.395 nan 8.240 nan 0.000 0.540 63 V N 2.160 122.010 119.914 -0.108 0.000 2.358 63 V HA -0.013 4.106 4.120 -0.000 0.000 0.246 63 V C 1.800 177.859 176.094 -0.060 0.000 1.047 63 V CA 1.717 63.976 62.300 -0.069 0.000 1.035 63 V CB -0.327 31.475 31.823 -0.035 0.000 0.658 63 V HN 1.024 nan 8.190 nan 0.000 0.452 64 S N -0.705 114.947 115.700 -0.080 0.000 2.722 64 S HA 0.247 4.717 4.470 -0.000 0.000 0.292 64 S C -0.528 174.026 174.600 -0.078 0.000 1.135 64 S CA -0.653 57.492 58.200 -0.090 0.000 1.003 64 S CB 1.325 64.435 63.200 -0.151 0.000 1.067 64 S HN 0.461 nan 8.310 nan 0.000 0.546 65 D N 2.479 122.840 120.400 -0.065 0.000 2.393 65 D HA 0.181 4.820 4.640 -0.000 0.000 0.232 65 D C 1.089 177.359 176.300 -0.050 0.000 1.192 65 D CA -0.150 53.827 54.000 -0.038 0.000 0.882 65 D CB 0.013 40.799 40.800 -0.025 0.000 1.038 65 D HN 0.520 nan 8.370 nan 0.000 0.499 66 L N 2.848 124.054 121.223 -0.028 0.000 2.465 66 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 66 L C 2.304 179.191 176.870 0.028 0.000 1.145 66 L CA 1.019 55.850 54.840 -0.016 0.000 0.834 66 L CB -0.611 41.498 42.059 0.083 0.000 0.944 66 L HN 0.474 nan 8.230 nan 0.000 0.451 67 T N -3.014 111.555 114.554 0.025 0.000 3.007 67 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 67 T C 0.962 175.673 174.700 0.019 0.000 1.107 67 T CA 0.237 62.355 62.100 0.030 0.000 1.118 67 T CB -0.184 68.700 68.868 0.027 0.000 0.889 67 T HN 0.184 nan 8.240 nan 0.000 0.506 68 K N 1.506 121.906 120.400 0.000 0.000 2.412 68 K HA 0.191 4.511 4.320 -0.000 0.000 0.281 68 K C 1.180 177.785 176.600 0.009 0.000 1.027 68 K CA -0.661 55.624 56.287 -0.003 0.000 0.989 68 K CB 0.622 33.109 32.500 -0.021 0.000 0.935 68 K HN 0.050 nan 8.250 nan 0.000 0.475 69 R N 1.683 122.192 120.500 0.015 0.000 2.127 69 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 69 R C 0.562 176.881 176.300 0.032 0.000 1.134 69 R CA 1.248 57.363 56.100 0.026 0.000 0.975 69 R CB -0.192 30.121 30.300 0.022 0.000 0.865 69 R HN 0.612 nan 8.270 nan 0.000 0.447 70 N N 1.008 119.721 118.700 0.021 0.000 2.282 70 N HA -0.009 4.731 4.740 -0.000 0.000 0.240 70 N C -0.396 175.123 175.510 0.014 0.000 1.182 70 N CA -0.219 52.847 53.050 0.026 0.000 0.874 70 N CB 0.258 38.757 38.487 0.020 0.000 1.126 70 N HN 0.115 nan 8.380 nan 0.000 0.516 71 N N 1.096 119.791 118.700 -0.009 0.000 2.412 71 N HA -0.006 4.733 4.740 -0.000 0.000 0.258 71 N C 0.944 176.411 175.510 -0.071 0.000 1.236 71 N CA 0.531 53.531 53.050 -0.084 0.000 0.882 71 N CB 0.516 38.902 38.487 -0.169 0.000 1.066 71 N HN 0.010 nan 8.380 nan 0.000 0.465 72 M N 0.503 120.049 119.600 -0.090 0.000 2.306 72 M HA 0.118 4.598 4.480 -0.000 0.000 0.292 72 M C -0.359 175.905 176.300 -0.060 0.000 1.018 72 M CA -0.202 55.119 55.300 0.036 0.000 1.007 72 M CB -0.194 32.455 32.600 0.083 0.000 1.510 72 M HN 0.485 nan 8.290 nan 0.000 0.537 73 D N 0.348 120.563 120.400 -0.308 0.000 2.317 73 D HA 0.254 4.893 4.640 -0.000 0.000 0.234 73 D C -0.625 175.387 176.300 -0.480 0.000 1.112 73 D CA -0.190 53.684 54.000 -0.209 0.000 0.840 73 D CB 0.566 41.295 40.800 -0.118 0.000 1.078 73 D HN 0.002 nan 8.370 nan 0.000 0.486 74 F N 1.387 121.418 119.950 0.134 0.000 2.791 74 F HA 0.245 4.772 4.527 0.000 0.000 0.308 74 F C 0.926 176.917 175.800 0.318 0.000 1.138 74 F CA -0.528 57.584 58.000 0.187 0.000 1.294 74 F CB 0.225 39.326 39.000 0.168 0.000 0.975 74 F HN 0.099 nan 8.300 nan 0.000 0.512 75 S N 2.283 118.158 115.700 0.292 0.000 2.560 75 S HA 0.431 4.901 4.470 -0.000 0.000 0.284 75 S C 0.039 174.612 174.600 -0.044 0.000 1.327 75 S CA -0.246 58.078 58.200 0.206 0.000 1.055 75 S CB 0.399 63.714 63.200 0.191 0.000 0.868 75 S HN 0.365 nan 8.310 nan 0.000 0.506 76 I N -0.171 120.212 120.570 -0.311 0.000 2.785 76 I HA 0.709 4.879 4.170 -0.000 0.000 0.302 76 I C -0.470 175.377 176.117 -0.450 0.000 1.069 76 I CA -1.223 59.793 61.300 -0.472 0.000 1.045 76 I CB 1.945 39.480 38.000 -0.774 0.000 1.236 76 I HN 0.432 nan 8.210 nan 0.000 0.429 77 R N 4.817 125.111 120.500 -0.344 0.000 2.437 77 R HA 0.679 5.019 4.340 -0.000 0.000 0.310 77 R C -1.631 174.514 176.300 -0.258 0.000 0.955 77 R CA -0.630 55.299 56.100 -0.285 0.000 0.851 77 R CB 1.468 31.653 30.300 -0.191 0.000 1.161 77 R HN 0.784 nan 8.270 nan 0.000 0.446 78 I N 2.789 123.198 120.570 -0.269 0.000 2.321 78 I HA 0.158 4.327 4.170 -0.000 0.000 0.291 78 I C 0.406 176.441 176.117 -0.137 0.000 0.998 78 I CA -0.449 60.732 61.300 -0.199 0.000 1.227 78 I CB 1.869 39.726 38.000 -0.237 0.000 1.368 78 I HN 0.525 nan 8.210 nan 0.000 0.466 79 S N 5.292 120.941 115.700 -0.086 0.000 2.584 79 S HA 0.163 4.632 4.470 -0.000 0.000 0.273 79 S C 0.561 175.135 174.600 -0.044 0.000 1.311 79 S CA -0.180 57.984 58.200 -0.060 0.000 1.034 79 S CB 0.290 63.467 63.200 -0.039 0.000 0.939 79 S HN 0.772 nan 8.310 nan 0.000 0.513 80 N N 2.557 121.233 118.700 -0.040 0.000 2.671 80 N HA -0.152 4.587 4.740 -0.000 0.000 0.261 80 N C -0.617 174.879 175.510 -0.024 0.000 1.053 80 N CA 0.278 53.312 53.050 -0.027 0.000 0.732 80 N CB -1.481 36.997 38.487 -0.015 0.000 0.887 80 N HN 0.539 nan 8.380 nan 0.000 0.546 81 I N 1.006 121.555 120.570 -0.036 0.000 2.683 81 I HA 0.031 4.201 4.170 -0.000 0.000 0.286 81 I C 1.571 177.683 176.117 -0.009 0.000 1.175 81 I CA 0.598 61.881 61.300 -0.029 0.000 1.429 81 I CB -0.065 37.904 38.000 -0.051 0.000 1.371 81 I HN 0.565 nan 8.210 nan 0.000 0.569 82 T N 4.018 118.576 114.554 0.007 0.000 2.926 82 T HA 0.480 4.830 4.350 -0.000 0.000 0.289 82 T C -2.057 172.657 174.700 0.023 0.000 1.054 82 T CA -1.835 60.273 62.100 0.013 0.000 1.015 82 T CB 2.005 70.883 68.868 0.017 0.000 1.167 82 T HN 0.222 nan 8.240 nan 0.000 0.526 83 P HA -0.056 nan 4.420 nan 0.000 0.217 83 P C 1.565 178.887 177.300 0.037 0.000 1.148 83 P CA 1.557 64.673 63.100 0.026 0.000 0.828 83 P CB -0.327 31.386 31.700 0.020 0.000 0.783 84 A N -0.258 122.585 122.820 0.038 0.000 2.076 84 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 84 A C 1.792 179.417 177.584 0.068 0.000 1.160 84 A CA 1.730 53.794 52.037 0.046 0.000 0.653 84 A CB -1.065 17.960 19.000 0.042 0.000 0.801 84 A HN 0.142 nan 8.150 nan 0.000 0.455 85 D N 0.097 120.547 120.400 0.083 0.000 2.355 85 D HA 0.222 4.862 4.640 -0.000 0.000 0.218 85 D C 0.943 177.361 176.300 0.195 0.000 1.004 85 D CA 0.755 54.843 54.000 0.148 0.000 0.880 85 D CB -0.207 40.663 40.800 0.116 0.000 0.911 85 D HN 0.440 nan 8.370 nan 0.000 0.528 86 A N 0.631 123.523 122.820 0.119 0.000 2.498 86 A HA 0.494 4.814 4.320 -0.000 0.000 0.239 86 A C 0.969 178.622 177.584 0.115 0.000 1.068 86 A CA 0.855 52.963 52.037 0.119 0.000 0.766 86 A CB 0.345 19.384 19.000 0.066 0.000 1.003 86 A HN 0.282 nan 8.150 nan 0.000 0.497 87 G N 0.038 108.920 108.800 0.137 0.000 2.343 87 G HA2 0.448 4.408 3.960 -0.000 0.000 0.289 87 G HA3 0.448 4.408 3.960 -0.000 0.000 0.289 87 G C -0.777 174.156 174.900 0.055 0.000 1.295 87 G CA -0.162 44.959 45.100 0.035 0.000 0.869 87 G HN 0.964 nan 8.290 nan 0.000 0.522 88 T N 0.757 115.269 114.554 -0.070 0.000 2.771 88 T HA 0.627 4.976 4.350 -0.000 0.000 0.281 88 T C -1.199 173.350 174.700 -0.252 0.000 0.982 88 T CA 0.094 62.139 62.100 -0.093 0.000 0.978 88 T CB 0.927 69.728 68.868 -0.112 0.000 0.930 88 T HN 0.372 nan 8.240 nan 0.000 0.447 89 Y N 1.748 121.939 120.300 -0.182 0.000 2.352 89 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 89 Y C -0.598 175.262 175.900 -0.068 0.000 0.992 89 Y CA -1.013 57.113 58.100 0.043 0.000 1.100 89 Y CB 1.291 39.855 38.460 0.174 0.000 1.192 89 Y HN 0.578 nan 8.280 nan 0.000 0.458 90 Y N 1.972 122.542 120.300 0.449 0.000 2.364 90 Y HA 0.445 4.995 4.550 -0.000 0.000 0.340 90 Y C -0.037 175.806 175.900 -0.094 0.000 0.975 90 Y CA -1.521 56.690 58.100 0.186 0.000 1.089 90 Y CB 1.310 39.854 38.460 0.140 0.000 1.192 90 Y HN 0.704 nan 8.280 nan 0.000 0.454 91 c N 2.539 120.809 118.600 -0.550 0.000 2.307 91 c HA 0.915 5.485 4.570 -0.000 0.000 0.340 91 c C -0.490 173.383 174.090 -0.361 0.000 1.275 91 c CA -0.925 54.747 56.329 -1.094 0.000 1.811 91 c CB -0.586 40.870 42.510 -1.758 0.000 2.372 91 c HN 0.583 nan 8.230 nan 0.000 0.531 92 V N 4.315 124.118 119.914 -0.185 0.000 2.525 92 V HA 0.455 4.575 4.120 -0.000 0.000 0.299 92 V C -0.166 175.984 176.094 0.094 0.000 1.034 92 V CA -0.356 61.965 62.300 0.034 0.000 0.863 92 V CB 1.534 33.536 31.823 0.299 0.000 0.999 92 V HN 0.922 nan 8.190 nan 0.000 0.423 93 K N 4.164 124.566 120.400 0.003 0.000 2.258 93 K HA 0.548 4.867 4.320 -0.000 0.000 0.284 93 K C -1.252 175.417 176.600 0.115 0.000 1.051 93 K CA 0.071 56.400 56.287 0.069 0.000 0.923 93 K CB 0.379 32.925 32.500 0.077 0.000 1.046 93 K HN 0.330 nan 8.250 nan 0.000 0.474 94 F N 3.191 123.152 119.950 0.018 0.000 2.483 94 F HA 0.555 5.082 4.527 -0.000 0.000 0.329 94 F C 0.769 176.604 175.800 0.059 0.000 1.064 94 F CA -0.472 57.569 58.000 0.070 0.000 0.986 94 F CB 1.425 40.444 39.000 0.030 0.000 1.218 94 F HN 0.573 nan 8.300 nan 0.000 0.484 95 R N 0.589 121.230 120.500 0.234 0.000 2.912 95 R HA 0.582 4.922 4.340 -0.000 0.000 0.262 95 R C -1.178 175.267 176.300 0.242 0.000 1.057 95 R CA -1.199 54.976 56.100 0.125 0.000 0.981 95 R CB 1.245 31.475 30.300 -0.115 0.000 1.201 95 R HN 0.460 nan 8.270 nan 0.000 0.484 96 K N 0.036 120.519 120.400 0.138 0.000 2.485 96 K HA 0.209 4.529 4.320 -0.000 0.000 0.277 96 K C -0.024 176.563 176.600 -0.022 0.000 0.990 96 K CA 0.765 57.060 56.287 0.013 0.000 0.994 96 K CB 0.902 33.383 32.500 -0.031 0.000 0.906 96 K HN 0.768 nan 8.250 nan 0.000 0.488 97 G N 0.130 108.875 108.800 -0.091 0.000 2.975 97 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 97 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 97 G C -1.367 173.487 174.900 -0.076 0.000 1.334 97 G CA -0.567 44.506 45.100 -0.045 0.000 0.843 97 G HN 0.405 nan 8.290 nan 0.000 0.548 98 S N 1.006 116.682 115.700 -0.040 0.000 2.776 98 S HA 0.465 4.935 4.470 -0.000 0.000 0.284 98 S C -1.236 173.353 174.600 -0.019 0.000 1.160 98 S CA -0.734 57.442 58.200 -0.039 0.000 1.051 98 S CB 2.133 65.314 63.200 -0.031 0.000 1.037 98 S HN 0.654 nan 8.310 nan 0.000 0.485 99 P HA 0.174 nan 4.420 nan 0.000 0.216 99 P C -0.473 176.794 177.300 -0.055 0.000 1.156 99 P CA 0.848 63.930 63.100 -0.029 0.000 0.855 99 P CB 0.072 31.765 31.700 -0.012 0.000 0.786 100 D N -0.502 119.883 120.400 -0.025 0.000 2.387 100 D HA 0.158 4.797 4.640 -0.000 0.000 0.255 100 D C 0.529 176.818 176.300 -0.017 0.000 1.081 100 D CA -0.452 53.538 54.000 -0.017 0.000 0.994 100 D CB 0.323 41.159 40.800 0.060 0.000 1.127 100 D HN 0.128 nan 8.370 nan 0.000 0.513 101 H N -0.579 118.546 119.070 0.091 0.000 2.871 101 H HA 0.229 4.785 4.556 -0.000 0.000 0.355 101 H C 0.101 175.632 175.328 0.337 0.000 1.092 101 H CA 0.049 56.206 56.048 0.181 0.000 1.420 101 H CB 0.749 30.614 29.762 0.172 0.000 1.400 101 H HN 0.090 nan 8.280 nan 0.000 0.604 102 V N 0.140 120.308 119.914 0.425 0.000 2.769 102 V HA 0.295 4.415 4.120 -0.000 0.000 0.312 102 V C 0.191 176.246 176.094 -0.065 0.000 1.061 102 V CA -1.272 61.178 62.300 0.250 0.000 0.931 102 V CB 2.086 33.966 31.823 0.094 0.000 1.010 102 V HN 0.798 nan 8.190 nan 0.000 0.433 103 E N 1.416 121.307 120.200 -0.514 0.000 2.465 103 E HA 0.064 4.414 4.350 -0.000 0.000 0.260 103 E C -0.392 176.002 176.600 -0.342 0.000 0.980 103 E CA 0.085 55.897 56.400 -0.979 0.000 0.927 103 E CB 0.596 29.858 29.700 -0.730 0.000 0.934 103 E HN 0.737 nan 8.360 nan 0.000 0.459 104 F N 4.678 124.364 119.950 -0.439 0.000 2.479 104 F HA 0.357 4.884 4.527 -0.001 0.000 0.280 104 F C -0.011 175.669 175.800 -0.199 0.000 0.982 104 F CA 0.565 58.429 58.000 -0.226 0.000 1.276 104 F CB 0.483 39.401 39.000 -0.137 0.000 1.137 104 F HN 0.382 nan 8.300 nan 0.000 0.660 105 K N 0.404 120.565 120.400 -0.400 0.000 2.565 105 K HA 0.366 4.685 4.320 -0.000 0.000 0.251 105 K C -1.339 175.112 176.600 -0.248 0.000 0.956 105 K CA -0.491 55.527 56.287 -0.448 0.000 0.809 105 K CB 1.832 33.977 32.500 -0.590 0.000 1.267 105 K HN 0.054 nan 8.250 nan 0.000 0.438 106 S N 2.213 117.780 115.700 -0.222 0.000 2.554 106 S HA 0.542 5.011 4.470 -0.000 0.000 0.278 106 S C 0.307 174.862 174.600 -0.075 0.000 1.242 106 S CA -0.260 57.859 58.200 -0.135 0.000 1.051 106 S CB 0.846 63.936 63.200 -0.184 0.000 0.986 106 S HN 0.748 nan 8.310 nan 0.000 0.502 107 G N 1.681 110.468 108.800 -0.020 0.000 2.699 107 G HA2 0.434 4.394 3.960 -0.000 0.000 0.246 107 G HA3 0.434 4.394 3.960 -0.000 0.000 0.246 107 G C 0.956 175.943 174.900 0.145 0.000 1.219 107 G CA -0.063 45.053 45.100 0.026 0.000 0.866 107 G HN 1.092 nan 8.290 nan 0.000 0.572 108 A N -0.662 122.232 122.820 0.122 0.000 2.235 108 A HA 0.534 4.853 4.320 -0.000 0.000 0.208 108 A C 1.482 179.192 177.584 0.211 0.000 1.172 108 A CA 1.384 53.514 52.037 0.157 0.000 0.786 108 A CB -0.937 18.114 19.000 0.085 0.000 0.804 108 A HN 2.582 nan 8.150 nan 0.000 0.479 109 G N -2.449 106.430 108.800 0.132 0.000 2.663 109 G HA2 0.152 4.112 3.960 -0.000 0.000 0.686 109 G HA3 0.152 4.112 3.960 -0.000 0.000 0.686 109 G C -0.531 174.324 174.900 -0.075 0.000 1.246 109 G CA -0.370 44.584 45.100 -0.244 0.000 0.795 109 G HN 0.753 nan 8.290 nan 0.000 0.627 110 T N 1.735 116.244 114.554 -0.075 0.000 3.031 110 T HA 0.492 4.841 4.350 -0.000 0.000 0.305 110 T C -0.279 174.447 174.700 0.044 0.000 0.985 110 T CA -0.630 61.492 62.100 0.038 0.000 1.008 110 T CB 1.504 70.442 68.868 0.117 0.000 1.005 110 T HN 0.625 nan 8.240 nan 0.000 0.444 111 E N 2.160 122.379 120.200 0.031 0.000 2.223 111 E HA 0.288 4.638 4.350 -0.000 0.000 0.282 111 E C -0.622 176.015 176.600 0.062 0.000 1.046 111 E CA -0.703 55.728 56.400 0.052 0.000 0.857 111 E CB 0.977 30.696 29.700 0.032 0.000 1.055 111 E HN 0.234 nan 8.360 nan 0.000 0.409 112 L N 3.476 124.767 121.223 0.114 0.000 2.265 112 L HA 0.219 4.559 4.340 -0.000 0.000 0.289 112 L C -0.468 176.438 176.870 0.061 0.000 1.033 112 L CA -0.257 54.617 54.840 0.057 0.000 0.814 112 L CB 1.019 43.103 42.059 0.042 0.000 1.203 112 L HN 0.425 nan 8.230 nan 0.000 0.423 113 S N 3.999 119.713 115.700 0.024 0.000 2.509 113 S HA 0.784 5.254 4.470 -0.000 0.000 0.297 113 S C -0.524 174.081 174.600 0.009 0.000 1.118 113 S CA -0.806 57.407 58.200 0.022 0.000 1.074 113 S CB 1.734 64.944 63.200 0.016 0.000 1.038 113 S HN 0.389 nan 8.310 nan 0.000 0.498 114 V N 3.557 123.479 119.914 0.014 0.000 2.313 114 V HA 0.483 4.603 4.120 -0.000 0.000 0.278 114 V C 0.010 176.106 176.094 0.004 0.000 1.017 114 V CA -0.566 61.737 62.300 0.005 0.000 0.823 114 V CB 0.480 32.310 31.823 0.011 0.000 1.010 114 V HN 0.862 nan 8.190 nan 0.000 0.443 115 R N 3.158 123.657 120.500 -0.001 0.000 2.480 115 R HA 0.785 5.125 4.340 -0.000 0.000 0.306 115 R C 0.035 176.334 176.300 -0.002 0.000 0.958 115 R CA -0.413 55.687 56.100 -0.000 0.000 0.861 115 R CB 2.291 32.591 30.300 -0.001 0.000 1.171 115 R HN 0.768 nan 8.270 nan 0.000 0.445 116 A N 0.000 122.820 122.820 -0.000 0.000 2.254 116 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 116 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 116 A CB 0.000 19.000 19.000 0.001 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486