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 1k73_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 R N -0.138 120.354 120.500 -0.013 0.000 2.674 2 R HA 0.593 4.933 4.340 -0.000 0.000 0.266 2 R C 0.086 176.373 176.300 -0.022 0.000 1.016 2 R CA -0.975 55.118 56.100 -0.012 0.000 1.062 2 R CB 0.946 31.246 30.300 -0.001 0.000 1.142 2 R HN 0.357 nan 8.270 nan 0.000 0.517 3 R N 1.953 122.440 120.500 -0.022 0.000 2.537 3 R HA 0.102 4.442 4.340 -0.000 0.000 0.280 3 R C 0.598 176.880 176.300 -0.030 0.000 1.058 3 R CA -0.050 56.028 56.100 -0.036 0.000 1.057 3 R CB -0.193 30.085 30.300 -0.038 0.000 0.973 3 R HN 0.615 nan 8.270 nan 0.000 0.438 4 I N -0.994 119.546 120.570 -0.051 0.000 2.945 4 I HA -0.003 4.167 4.170 -0.000 0.000 0.292 4 I C 1.660 177.767 176.117 -0.017 0.000 1.093 4 I CA -0.540 60.743 61.300 -0.029 0.000 1.336 4 I CB 0.631 38.579 38.000 -0.087 0.000 1.435 4 I HN 0.593 nan 8.210 nan 0.000 0.593 5 Q N 3.004 122.822 119.800 0.030 0.000 2.133 5 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 5 Q C 1.923 177.888 176.000 -0.059 0.000 0.991 5 Q CA 2.588 58.411 55.803 0.033 0.000 0.867 5 Q CB -0.527 28.267 28.738 0.093 0.000 0.911 5 Q HN 1.059 nan 8.270 nan 0.000 0.417 6 G N -0.235 108.534 108.800 -0.050 0.000 2.479 6 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 6 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 6 G C 1.099 175.910 174.900 -0.149 0.000 1.115 6 G CA 0.834 45.878 45.100 -0.092 0.000 0.757 6 G HN 0.456 nan 8.290 nan 0.000 0.560 7 Q N -0.842 118.875 119.800 -0.137 0.000 2.302 7 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 7 Q C 2.764 178.647 176.000 -0.195 0.000 0.936 7 Q CA 0.200 55.919 55.803 -0.140 0.000 0.886 7 Q CB 0.098 28.778 28.738 -0.097 0.000 0.986 7 Q HN 0.181 nan 8.270 nan 0.000 0.487 8 R N 0.708 121.065 120.500 -0.238 0.000 2.092 8 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 8 R C 1.987 177.860 176.300 -0.713 0.000 1.119 8 R CA 1.091 57.008 56.100 -0.306 0.000 0.970 8 R CB -0.182 30.038 30.300 -0.134 0.000 0.864 8 R HN 0.138 nan 8.270 nan 0.000 0.440 9 R N -0.812 119.087 120.500 -1.002 0.000 2.115 9 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 9 R C 2.247 178.250 176.300 -0.495 0.000 1.133 9 R CA 1.767 57.193 56.100 -1.124 0.000 0.935 9 R CB -0.967 28.995 30.300 -0.564 0.000 0.853 9 R HN 0.424 nan 8.270 nan 0.000 0.433 10 G N 0.963 109.589 108.800 -0.290 0.000 2.507 10 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.221 10 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.221 10 G C 1.273 176.107 174.900 -0.110 0.000 1.119 10 G CA 0.796 45.804 45.100 -0.153 0.000 0.751 10 G HN 0.349 nan 8.290 nan 0.000 0.574 11 R N 0.133 120.556 120.500 -0.128 0.000 2.241 11 R HA 0.055 4.395 4.340 -0.000 0.000 0.224 11 R C 1.877 178.171 176.300 -0.011 0.000 1.101 11 R CA 0.462 56.527 56.100 -0.058 0.000 0.995 11 R CB -0.338 29.935 30.300 -0.045 0.000 0.870 11 R HN 0.418 nan 8.270 nan 0.000 0.463 12 G N 2.032 110.828 108.800 -0.005 0.000 2.273 12 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 12 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 12 G C 0.295 175.260 174.900 0.109 0.000 1.047 12 G CA 0.609 45.745 45.100 0.059 0.000 0.869 12 G HN 0.472 nan 8.290 nan 0.000 0.502 13 T N -2.789 111.876 114.554 0.184 0.000 2.788 13 T HA 0.613 4.963 4.350 -0.000 0.000 0.287 13 T C 1.655 176.446 174.700 0.152 0.000 1.007 13 T CA 0.666 62.865 62.100 0.165 0.000 1.005 13 T CB 1.587 70.568 68.868 0.188 0.000 1.012 13 T HN 0.781 nan 8.240 nan 0.000 0.530 14 S N 0.639 116.380 115.700 0.069 0.000 2.380 14 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 14 S C 2.099 176.684 174.600 -0.024 0.000 1.050 14 S CA 2.415 60.627 58.200 0.020 0.000 1.100 14 S CB -1.541 61.654 63.200 -0.008 0.000 0.984 14 S HN 0.857 nan 8.310 nan 0.000 0.434 15 T N 0.689 115.177 114.554 -0.111 0.000 2.760 15 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 15 T C 1.126 175.547 174.700 -0.466 0.000 1.047 15 T CA 1.830 63.718 62.100 -0.354 0.000 1.139 15 T CB -0.468 68.031 68.868 -0.615 0.000 0.855 15 T HN 0.560 nan 8.240 nan 0.000 0.471 16 F N 0.111 120.068 119.950 0.012 0.000 2.721 16 F HA 0.338 4.865 4.527 -0.000 0.000 0.301 16 F C 1.410 177.218 175.800 0.014 0.000 1.096 16 F CA -0.540 57.469 58.000 0.016 0.000 1.308 16 F CB 0.038 39.047 39.000 0.014 0.000 1.086 16 F HN -0.207 nan 8.300 nan 0.000 0.587 17 R N 0.908 121.493 120.500 0.142 0.000 2.679 17 R HA 0.551 4.891 4.340 -0.000 0.000 0.269 17 R C 0.080 176.403 176.300 0.039 0.000 1.076 17 R CA -0.231 55.920 56.100 0.085 0.000 1.160 17 R CB 0.562 30.897 30.300 0.059 0.000 1.054 17 R HN 0.094 nan 8.270 nan 0.000 0.507 18 A N 2.829 125.660 122.820 0.017 0.000 2.310 18 A HA 0.324 4.644 4.320 -0.000 0.000 0.299 18 A C -1.973 175.497 177.584 -0.191 0.000 1.147 18 A CA -1.586 50.427 52.037 -0.041 0.000 0.818 18 A CB 0.363 19.391 19.000 0.047 0.000 1.096 18 A HN 0.525 nan 8.150 nan 0.000 0.495 19 P HA 0.051 nan 4.420 nan 0.000 0.235 19 P C 0.636 177.466 177.300 -0.783 0.000 1.720 19 P CA 0.198 63.065 63.100 -0.388 0.000 1.003 19 P CB -0.133 31.361 31.700 -0.343 0.000 1.968 20 S N 1.568 116.939 115.700 -0.548 0.000 2.389 20 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 20 S C 1.792 176.201 174.600 -0.317 0.000 1.052 20 S CA 1.786 59.685 58.200 -0.501 0.000 1.053 20 S CB -1.091 62.039 63.200 -0.117 0.000 0.886 20 S HN 0.645 nan 8.310 nan 0.000 0.456 21 H N 0.492 119.450 119.070 -0.187 0.000 2.518 21 H HA 0.108 4.664 4.556 -0.000 0.000 0.289 21 H C 1.740 177.031 175.328 -0.061 0.000 1.051 21 H CA 1.030 57.026 56.048 -0.086 0.000 1.280 21 H CB -0.330 29.394 29.762 -0.063 0.000 1.380 21 H HN 0.321 nan 8.280 nan 0.000 0.566 22 R N -0.361 119.750 120.500 -0.649 0.000 2.334 22 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 22 R C -0.171 176.114 176.300 -0.025 0.000 0.905 22 R CA -0.226 55.663 56.100 -0.353 0.000 1.064 22 R CB 0.366 30.390 30.300 -0.460 0.000 1.046 22 R HN 0.292 nan 8.270 nan 0.000 0.508 23 Y N 0.240 120.473 120.300 -0.112 0.000 2.300 23 Y HA 0.038 4.588 4.550 -0.000 0.000 0.328 23 Y C 1.419 177.297 175.900 -0.038 0.000 1.270 23 Y CA -0.600 57.462 58.100 -0.064 0.000 1.352 23 Y CB 1.219 39.648 38.460 -0.052 0.000 1.286 23 Y HN -0.144 nan 8.280 nan 0.000 0.536 24 K N 1.595 122.068 120.400 0.121 0.000 2.102 24 K HA 0.298 4.618 4.320 -0.000 0.000 0.208 24 K C -0.184 176.439 176.600 0.038 0.000 1.027 24 K CA 0.593 56.913 56.287 0.055 0.000 0.958 24 K CB 0.210 32.720 32.500 0.016 0.000 0.819 24 K HN 0.604 nan 8.250 nan 0.000 0.453 25 A N 1.021 123.843 122.820 0.003 0.000 2.539 25 A HA 0.230 4.550 4.320 -0.000 0.000 0.296 25 A C -1.752 175.815 177.584 -0.027 0.000 1.073 25 A CA -0.685 51.351 52.037 -0.002 0.000 0.700 25 A CB 1.477 20.475 19.000 -0.003 0.000 1.296 25 A HN 0.198 nan 8.150 nan 0.000 0.405 26 D N 2.522 122.911 120.400 -0.018 0.000 2.468 26 D HA 0.274 4.914 4.640 -0.000 0.000 0.218 26 D C -0.416 175.853 176.300 -0.052 0.000 1.155 26 D CA -0.091 53.888 54.000 -0.035 0.000 0.924 26 D CB -0.027 40.761 40.800 -0.019 0.000 1.029 26 D HN 0.470 nan 8.370 nan 0.000 0.515 27 L N 3.382 124.562 121.223 -0.072 0.000 2.654 27 L HA 0.084 4.424 4.340 -0.000 0.000 0.271 27 L C 0.762 177.558 176.870 -0.122 0.000 1.169 27 L CA 0.692 55.484 54.840 -0.080 0.000 0.947 27 L CB -0.010 41.995 42.059 -0.090 0.000 1.232 27 L HN 0.240 nan 8.230 nan 0.000 0.486 28 E N 1.651 121.784 120.200 -0.112 0.000 2.356 28 E HA 0.337 4.687 4.350 -0.000 0.000 0.275 28 E C -1.063 175.479 176.600 -0.098 0.000 0.904 28 E CA -1.040 55.261 56.400 -0.166 0.000 0.757 28 E CB 1.769 31.406 29.700 -0.105 0.000 1.232 28 E HN 0.419 nan 8.360 nan 0.000 0.442 29 H N 1.727 120.777 119.070 -0.032 0.000 2.897 29 H HA 0.094 4.650 4.556 -0.000 0.000 0.347 29 H C 0.424 175.712 175.328 -0.066 0.000 1.068 29 H CA 0.491 56.520 56.048 -0.033 0.000 1.426 29 H CB 0.431 30.176 29.762 -0.027 0.000 1.410 29 H HN 0.221 nan 8.280 nan 0.000 0.597 30 R N 1.876 122.393 120.500 0.029 0.000 2.738 30 R HA 0.088 4.428 4.340 -0.000 0.000 0.268 30 R C 0.144 176.396 176.300 -0.080 0.000 1.062 30 R CA -0.117 55.913 56.100 -0.116 0.000 1.158 30 R CB 0.626 30.715 30.300 -0.352 0.000 1.046 30 R HN 0.533 nan 8.270 nan 0.000 0.493 31 K N 1.297 121.638 120.400 -0.099 0.000 2.211 31 K HA 0.295 4.615 4.320 -0.000 0.000 0.275 31 K C -0.937 175.613 176.600 -0.083 0.000 1.024 31 K CA -0.473 55.773 56.287 -0.067 0.000 0.887 31 K CB 1.736 34.204 32.500 -0.053 0.000 1.084 31 K HN 0.173 nan 8.250 nan 0.000 0.463 32 V N 3.573 123.450 119.914 -0.061 0.000 2.448 32 V HA 0.052 4.172 4.120 -0.000 0.000 0.295 32 V C 0.596 176.669 176.094 -0.034 0.000 1.025 32 V CA -0.668 61.600 62.300 -0.054 0.000 0.859 32 V CB 1.463 33.258 31.823 -0.046 0.000 0.988 32 V HN 0.755 nan 8.190 nan 0.000 0.431 33 E N 2.080 122.263 120.200 -0.029 0.000 2.049 33 E HA -0.089 4.261 4.350 -0.000 0.000 0.198 33 E C 0.653 177.244 176.600 -0.015 0.000 1.007 33 E CA 1.725 58.113 56.400 -0.019 0.000 0.809 33 E CB 0.105 29.796 29.700 -0.015 0.000 0.749 33 E HN 0.798 nan 8.360 nan 0.000 0.450 34 D N -4.992 115.400 120.400 -0.013 0.000 3.056 34 D HA 0.156 4.796 4.640 -0.000 0.000 0.303 34 D C 0.405 176.702 176.300 -0.005 0.000 1.195 34 D CA 0.556 54.551 54.000 -0.009 0.000 0.721 34 D CB 0.086 40.882 40.800 -0.006 0.000 1.276 34 D HN 0.274 nan 8.370 nan 0.000 0.452 35 G N 1.214 110.013 108.800 -0.002 0.000 2.383 35 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.229 35 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.229 35 G C 0.662 175.565 174.900 0.004 0.000 1.089 35 G CA 1.381 46.482 45.100 0.002 0.000 0.640 35 G HN 1.518 nan 8.290 nan 0.000 0.510 36 D N -1.982 118.420 120.400 0.003 0.000 2.202 36 D HA -0.285 4.355 4.640 -0.000 0.000 0.165 36 D C 2.219 178.531 176.300 0.020 0.000 1.170 36 D CA 3.151 57.156 54.000 0.008 0.000 1.110 36 D CB -1.725 39.080 40.800 0.008 0.000 1.160 36 D HN 1.930 nan 8.370 nan 0.000 0.496 37 V N -0.766 119.159 119.914 0.019 0.000 2.409 37 V HA -0.230 3.890 4.120 -0.000 0.000 0.261 37 V C 1.639 177.763 176.094 0.049 0.000 1.099 37 V CA 1.577 63.894 62.300 0.028 0.000 1.100 37 V CB -1.048 30.789 31.823 0.023 0.000 0.677 37 V HN 0.460 nan 8.190 nan 0.000 0.460 38 I N 2.264 122.867 120.570 0.055 0.000 2.845 38 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 38 I C 0.549 176.773 176.117 0.178 0.000 1.202 38 I CA 1.287 62.652 61.300 0.107 0.000 1.406 38 I CB -0.849 37.182 38.000 0.053 0.000 1.383 38 I HN 0.615 nan 8.210 nan 0.000 0.549 39 A N 5.253 128.200 122.820 0.212 0.000 2.527 39 A HA 0.970 5.290 4.320 -0.000 0.000 0.293 39 A C -0.140 177.494 177.584 0.083 0.000 1.117 39 A CA -0.100 52.027 52.037 0.150 0.000 0.723 39 A CB 2.047 21.080 19.000 0.056 0.000 1.313 39 A HN 0.768 nan 8.150 nan 0.000 0.411 40 G N -0.973 107.705 108.800 -0.204 0.000 2.682 40 G HA2 0.621 4.581 3.960 -0.000 0.000 0.290 40 G HA3 0.621 4.581 3.960 -0.000 0.000 0.290 40 G C -1.216 173.479 174.900 -0.342 0.000 1.425 40 G CA -0.317 44.489 45.100 -0.489 0.000 0.807 40 G HN 0.824 nan 8.290 nan 0.000 0.482 41 T N 0.340 114.716 114.554 -0.297 0.000 2.829 41 T HA 0.473 4.823 4.350 -0.000 0.000 0.280 41 T C 0.038 174.632 174.700 -0.177 0.000 0.999 41 T CA -0.337 61.653 62.100 -0.183 0.000 0.983 41 T CB 1.814 70.615 68.868 -0.110 0.000 0.968 41 T HN 0.432 nan 8.240 nan 0.000 0.446 42 V N 4.144 123.980 119.914 -0.129 0.000 2.450 42 V HA 0.035 4.155 4.120 -0.000 0.000 0.281 42 V C 1.161 177.214 176.094 -0.069 0.000 1.019 42 V CA 0.294 62.537 62.300 -0.095 0.000 1.062 42 V CB 0.757 32.541 31.823 -0.065 0.000 0.979 42 V HN 0.849 nan 8.190 nan 0.000 0.477 43 V N 3.212 123.090 119.914 -0.060 0.000 3.307 43 V HA 0.219 4.339 4.120 -0.000 0.000 0.253 43 V C 0.342 176.421 176.094 -0.024 0.000 1.149 43 V CA 0.982 63.259 62.300 -0.039 0.000 1.112 43 V CB 0.217 32.020 31.823 -0.034 0.000 0.777 43 V HN 1.036 nan 8.190 nan 0.000 0.464 44 D N -1.725 118.662 120.400 -0.021 0.000 2.742 44 D HA 0.288 4.928 4.640 -0.000 0.000 0.262 44 D C -1.921 174.375 176.300 -0.007 0.000 1.240 44 D CA -0.419 53.575 54.000 -0.011 0.000 0.752 44 D CB 1.436 42.233 40.800 -0.004 0.000 1.290 44 D HN -0.176 nan 8.370 nan 0.000 0.420 45 I N 2.150 122.720 120.570 -0.001 0.000 2.418 45 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 45 I C 0.108 176.234 176.117 0.016 0.000 1.008 45 I CA -0.442 60.861 61.300 0.004 0.000 1.104 45 I CB 1.193 39.195 38.000 0.004 0.000 1.264 45 I HN 0.360 nan 8.210 nan 0.000 0.438 46 E N 3.353 123.564 120.200 0.018 0.000 2.281 46 E HA 0.384 4.734 4.350 -0.000 0.000 0.262 46 E C -1.055 175.577 176.600 0.053 0.000 0.933 46 E CA -0.943 55.480 56.400 0.039 0.000 0.809 46 E CB 2.203 31.921 29.700 0.030 0.000 1.242 46 E HN 0.495 nan 8.360 nan 0.000 0.418 47 H N 0.628 119.690 119.070 -0.013 0.000 2.548 47 H HA 0.107 4.663 4.556 -0.000 0.000 0.331 47 H C -1.043 174.272 175.328 -0.023 0.000 1.093 47 H CA -0.231 55.806 56.048 -0.017 0.000 1.367 47 H CB 0.860 30.614 29.762 -0.013 0.000 1.455 47 H HN 0.239 nan 8.280 nan 0.000 0.519 48 D N 5.505 125.540 120.400 -0.609 0.000 2.396 48 D HA 0.172 4.812 4.640 -0.000 0.000 0.225 48 D C -1.888 174.047 176.300 -0.608 0.000 1.121 48 D CA -2.587 51.144 54.000 -0.448 0.000 0.853 48 D CB 1.627 42.242 40.800 -0.308 0.000 1.043 48 D HN 0.442 nan 8.370 nan 0.000 0.500 49 P HA -0.032 nan 4.420 nan 0.000 0.222 49 P C 0.600 177.810 177.300 -0.149 0.000 1.147 49 P CA 0.722 63.779 63.100 -0.071 0.000 0.790 49 P CB 0.375 32.158 31.700 0.138 0.000 0.780 50 A N -0.766 121.766 122.820 -0.479 0.000 2.195 50 A HA 0.087 4.407 4.320 -0.000 0.000 0.210 50 A C 1.788 179.159 177.584 -0.356 0.000 1.165 50 A CA 0.484 52.078 52.037 -0.738 0.000 0.806 50 A CB -0.231 17.904 19.000 -1.442 0.000 0.847 50 A HN 0.097 nan 8.150 nan 0.000 0.482 51 R N -1.620 118.711 120.500 -0.282 0.000 2.541 51 R HA 0.235 4.575 4.340 -0.000 0.000 0.332 51 R C 0.177 176.397 176.300 -0.134 0.000 0.951 51 R CA 0.528 56.519 56.100 -0.182 0.000 1.136 51 R CB 0.354 30.548 30.300 -0.176 0.000 1.449 51 R HN 0.215 nan 8.270 nan 0.000 0.531 52 S N 0.458 116.060 115.700 -0.163 0.000 3.581 52 S HA -0.211 4.259 4.470 -0.000 0.000 0.354 52 S C -0.178 174.393 174.600 -0.050 0.000 1.059 52 S CA 0.872 59.052 58.200 -0.034 0.000 1.060 52 S CB -1.006 62.225 63.200 0.052 0.000 0.908 52 S HN 0.646 nan 8.310 nan 0.000 0.475 53 A N 0.608 123.331 122.820 -0.162 0.000 2.556 53 A HA 0.883 5.203 4.320 -0.000 0.000 0.294 53 A C -2.837 174.675 177.584 -0.120 0.000 1.091 53 A CA -1.734 50.250 52.037 -0.088 0.000 0.704 53 A CB 1.409 20.365 19.000 -0.073 0.000 1.300 53 A HN 0.131 nan 8.150 nan 0.000 0.406 54 P HA 0.451 nan 4.420 nan 0.000 0.274 54 P C -0.748 176.522 177.300 -0.049 0.000 1.246 54 P CA -0.091 62.991 63.100 -0.030 0.000 0.795 54 P CB 1.395 33.096 31.700 0.002 0.000 1.006 55 V N 0.346 120.238 119.914 -0.037 0.000 3.087 55 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 55 V C -0.954 175.133 176.094 -0.012 0.000 1.187 55 V CA -0.915 61.365 62.300 -0.033 0.000 0.999 55 V CB 2.265 34.056 31.823 -0.054 0.000 1.049 55 V HN 0.797 nan 8.190 nan 0.000 0.431 56 A N 3.681 126.499 122.820 -0.004 0.000 2.304 56 A HA 0.910 5.230 4.320 -0.000 0.000 0.323 56 A C 0.010 177.596 177.584 0.003 0.000 1.195 56 A CA -0.011 52.024 52.037 -0.002 0.000 0.826 56 A CB 1.287 20.284 19.000 -0.005 0.000 1.184 56 A HN 1.627 nan 8.150 nan 0.000 0.496 57 A N 2.327 125.144 122.820 -0.004 0.000 2.354 57 A HA 0.583 4.903 4.320 -0.000 0.000 0.281 57 A C -0.278 177.288 177.584 -0.030 0.000 1.174 57 A CA -0.183 51.854 52.037 -0.000 0.000 0.828 57 A CB 0.036 19.036 19.000 0.000 0.000 1.099 57 A HN 1.043 nan 8.150 nan 0.000 0.516 58 V N 2.955 122.849 119.914 -0.032 0.000 2.735 58 V HA 0.364 4.484 4.120 -0.000 0.000 0.310 58 V C -0.082 175.918 176.094 -0.157 0.000 1.061 58 V CA -0.653 61.550 62.300 -0.161 0.000 0.913 58 V CB 1.944 33.581 31.823 -0.309 0.000 1.005 58 V HN 0.962 nan 8.190 nan 0.000 0.428 59 E N 2.892 122.957 120.200 -0.226 0.000 2.113 59 E HA 0.468 4.818 4.350 -0.000 0.000 0.273 59 E C -1.420 175.045 176.600 -0.225 0.000 0.924 59 E CA -0.337 55.995 56.400 -0.113 0.000 0.764 59 E CB 1.418 31.081 29.700 -0.062 0.000 1.104 59 E HN 0.485 nan 8.360 nan 0.000 0.406 60 F N 1.374 121.328 119.950 0.005 0.000 2.378 60 F HA 0.132 4.659 4.527 -0.000 0.000 0.325 60 F C 1.842 177.644 175.800 0.004 0.000 1.097 60 F CA -0.236 57.767 58.000 0.005 0.000 1.079 60 F CB 0.837 39.841 39.000 0.006 0.000 1.240 60 F HN 0.541 nan 8.300 nan 0.000 0.519 61 E N 0.564 120.875 120.200 0.184 0.000 2.065 61 E HA -0.259 4.091 4.350 -0.000 0.000 0.201 61 E C 0.953 177.609 176.600 0.094 0.000 1.016 61 E CA 1.738 58.200 56.400 0.103 0.000 0.818 61 E CB -0.255 29.500 29.700 0.091 0.000 0.749 61 E HN 0.609 nan 8.360 nan 0.000 0.453 62 D N -0.580 119.886 120.400 0.110 0.000 2.652 62 D HA -0.002 4.638 4.640 -0.000 0.000 0.247 62 D C 1.112 177.455 176.300 0.071 0.000 1.232 62 D CA 0.752 54.794 54.000 0.070 0.000 0.863 62 D CB 0.005 40.832 40.800 0.046 0.000 1.023 62 D HN 0.350 nan 8.370 nan 0.000 0.474 63 G N 0.499 109.349 108.800 0.082 0.000 2.328 63 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 63 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 63 G C 0.066 175.021 174.900 0.091 0.000 1.014 63 G CA 0.231 45.374 45.100 0.071 0.000 0.620 63 G HN 0.492 nan 8.290 nan 0.000 0.530 64 D N 0.779 121.252 120.400 0.122 0.000 2.450 64 D HA 0.357 4.997 4.640 -0.000 0.000 0.247 64 D C 0.674 177.105 176.300 0.218 0.000 1.162 64 D CA 0.411 54.491 54.000 0.133 0.000 0.879 64 D CB 0.964 41.809 40.800 0.076 0.000 1.163 64 D HN 0.345 nan 8.370 nan 0.000 0.472 65 R N 2.811 123.400 120.500 0.148 0.000 2.337 65 R HA 0.364 4.704 4.340 -0.000 0.000 0.319 65 R C -1.038 175.341 176.300 0.131 0.000 0.954 65 R CA -0.490 55.692 56.100 0.136 0.000 0.840 65 R CB 0.552 30.896 30.300 0.073 0.000 1.164 65 R HN 0.353 nan 8.270 nan 0.000 0.472 66 R N 3.548 124.157 120.500 0.182 0.000 2.740 66 R HA 0.464 4.804 4.340 -0.000 0.000 0.273 66 R C -0.704 175.671 176.300 0.125 0.000 0.998 66 R CA -0.975 55.210 56.100 0.141 0.000 0.900 66 R CB 1.886 32.273 30.300 0.146 0.000 1.223 66 R HN 0.350 nan 8.270 nan 0.000 0.466 67 L N 2.468 123.735 121.223 0.074 0.000 2.417 67 L HA 0.427 4.767 4.340 -0.000 0.000 0.268 67 L C -0.082 176.824 176.870 0.060 0.000 1.158 67 L CA -0.103 54.766 54.840 0.049 0.000 0.819 67 L CB 0.641 42.711 42.059 0.018 0.000 1.112 67 L HN 0.462 nan 8.230 nan 0.000 0.458 68 I N 2.602 123.202 120.570 0.051 0.000 2.730 68 I HA 0.184 4.354 4.170 -0.000 0.000 0.298 68 I C -0.679 175.453 176.117 0.026 0.000 1.089 68 I CA -0.976 60.361 61.300 0.062 0.000 1.041 68 I CB 2.503 40.568 38.000 0.108 0.000 1.235 68 I HN 0.303 nan 8.210 nan 0.000 0.423 69 L N 6.527 127.761 121.223 0.019 0.000 2.600 69 L HA 0.325 4.665 4.340 -0.000 0.000 0.278 69 L C 0.147 177.029 176.870 0.021 0.000 1.139 69 L CA 0.013 54.852 54.840 -0.003 0.000 0.933 69 L CB -0.315 41.733 42.059 -0.019 0.000 1.266 69 L HN 0.581 nan 8.230 nan 0.000 0.471 70 A N 8.123 130.947 122.820 0.006 0.000 2.362 70 A HA 0.683 5.003 4.320 -0.000 0.000 0.276 70 A C -2.314 175.276 177.584 0.010 0.000 1.153 70 A CA -1.089 50.954 52.037 0.010 0.000 0.813 70 A CB -0.241 18.759 19.000 0.001 0.000 1.081 70 A HN 0.690 nan 8.150 nan 0.000 0.507 71 P HA 0.260 nan 4.420 nan 0.000 0.278 71 P C -0.241 177.064 177.300 0.009 0.000 1.266 71 P CA -0.677 62.433 63.100 0.017 0.000 0.807 71 P CB 0.568 32.282 31.700 0.024 0.000 1.094 72 E N 0.190 120.395 120.200 0.008 0.000 2.383 72 E HA 0.305 4.655 4.350 -0.000 0.000 0.264 72 E C 0.602 177.204 176.600 0.003 0.000 1.050 72 E CA 0.341 56.744 56.400 0.004 0.000 0.896 72 E CB -0.445 29.257 29.700 0.003 0.000 0.982 72 E HN 0.721 nan 8.360 nan 0.000 0.424 73 G N 2.332 111.132 108.800 0.001 0.000 2.141 73 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.231 73 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.231 73 G C -0.189 174.710 174.900 -0.002 0.000 0.984 73 G CA 0.068 45.167 45.100 -0.001 0.000 0.660 73 G HN 0.468 nan 8.290 nan 0.000 0.525 74 V N 0.539 120.452 119.914 -0.003 0.000 2.427 74 V HA 0.826 4.946 4.120 -0.000 0.000 0.286 74 V C 0.883 176.971 176.094 -0.009 0.000 1.034 74 V CA 0.359 62.655 62.300 -0.007 0.000 0.893 74 V CB 1.495 33.315 31.823 -0.005 0.000 0.982 74 V HN 0.881 nan 8.190 nan 0.000 0.452 75 G N 2.629 111.421 108.800 -0.014 0.000 2.680 75 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 75 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 75 G C -0.904 173.984 174.900 -0.021 0.000 1.355 75 G CA -0.778 44.313 45.100 -0.014 0.000 0.903 75 G HN 0.520 nan 8.290 nan 0.000 0.474 76 V N 0.878 120.781 119.914 -0.019 0.000 2.644 76 V HA 0.370 4.490 4.120 -0.000 0.000 0.305 76 V C 1.721 177.800 176.094 -0.026 0.000 1.053 76 V CA 2.029 64.314 62.300 -0.024 0.000 1.186 76 V CB 0.328 32.140 31.823 -0.018 0.000 0.895 76 V HN 2.091 nan 8.190 nan 0.000 0.490 77 G N 3.773 112.553 108.800 -0.034 0.000 2.308 77 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.221 77 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.221 77 G C -0.057 174.820 174.900 -0.038 0.000 1.032 77 G CA 0.038 45.118 45.100 -0.033 0.000 0.623 77 G HN 0.730 nan 8.290 nan 0.000 0.506 78 D N 1.312 121.689 120.400 -0.038 0.000 2.443 78 D HA 0.428 5.068 4.640 -0.000 0.000 0.234 78 D C 0.487 176.754 176.300 -0.055 0.000 1.172 78 D CA 0.727 54.704 54.000 -0.038 0.000 0.878 78 D CB 0.629 41.409 40.800 -0.032 0.000 1.204 78 D HN 0.524 nan 8.370 nan 0.000 0.453 79 E N 1.518 121.689 120.200 -0.048 0.000 2.145 79 E HA 0.350 4.700 4.350 -0.000 0.000 0.270 79 E C -1.092 175.477 176.600 -0.052 0.000 0.906 79 E CA -0.609 55.754 56.400 -0.061 0.000 0.761 79 E CB 0.579 30.253 29.700 -0.043 0.000 1.116 79 E HN 0.332 nan 8.360 nan 0.000 0.408 80 L N 3.302 124.479 121.223 -0.076 0.000 2.344 80 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 80 L C -0.007 176.866 176.870 0.004 0.000 1.035 80 L CA -0.798 54.021 54.840 -0.035 0.000 0.807 80 L CB 1.656 43.692 42.059 -0.039 0.000 1.237 80 L HN 0.530 nan 8.230 nan 0.000 0.442 81 Q N 1.452 121.278 119.800 0.044 0.000 2.397 81 Q HA 0.682 5.022 4.340 -0.000 0.000 0.275 81 Q C -1.527 174.525 176.000 0.086 0.000 1.090 81 Q CA -0.839 55.009 55.803 0.076 0.000 0.809 81 Q CB 3.416 32.180 28.738 0.042 0.000 1.362 81 Q HN 0.316 nan 8.270 nan 0.000 0.431 82 V N 0.879 120.855 119.914 0.103 0.000 2.524 82 V HA 0.908 5.028 4.120 -0.000 0.000 0.297 82 V C -0.049 176.055 176.094 0.016 0.000 1.035 82 V CA -0.344 61.985 62.300 0.049 0.000 0.867 82 V CB 1.415 33.274 31.823 0.060 0.000 1.004 82 V HN 0.969 nan 8.190 nan 0.000 0.426 83 G N 2.544 111.340 108.800 -0.007 0.000 2.336 83 G HA2 0.310 4.270 3.960 -0.000 0.000 0.300 83 G HA3 0.310 4.270 3.960 -0.000 0.000 0.300 83 G C 0.007 174.902 174.900 -0.008 0.000 1.375 83 G CA 0.011 45.106 45.100 -0.009 0.000 0.885 83 G HN 0.423 nan 8.290 nan 0.000 0.599 84 V N 0.191 120.102 119.914 -0.006 0.000 2.392 84 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 84 V C 1.678 177.775 176.094 0.004 0.000 1.059 84 V CA 2.346 64.646 62.300 -0.000 0.000 1.051 84 V CB -0.285 31.539 31.823 0.002 0.000 0.658 84 V HN 0.680 nan 8.190 nan 0.000 0.455 85 D N 0.374 120.777 120.400 0.005 0.000 2.395 85 D HA 0.315 4.955 4.640 -0.000 0.000 0.226 85 D C 0.713 177.018 176.300 0.008 0.000 1.146 85 D CA 0.383 54.387 54.000 0.006 0.000 0.830 85 D CB 0.277 41.081 40.800 0.007 0.000 0.958 85 D HN 0.456 nan 8.370 nan 0.000 0.501 86 A N 0.967 123.791 122.820 0.007 0.000 2.462 86 A HA 0.057 4.377 4.320 -0.000 0.000 0.243 86 A C 0.743 178.331 177.584 0.008 0.000 1.076 86 A CA -0.176 51.867 52.037 0.010 0.000 0.773 86 A CB 0.738 19.744 19.000 0.009 0.000 1.010 86 A HN 0.153 nan 8.150 nan 0.000 0.493 87 E N 0.571 120.775 120.200 0.008 0.000 2.447 87 E HA 0.132 4.482 4.350 -0.000 0.000 0.259 87 E C -0.624 175.979 176.600 0.005 0.000 1.196 87 E CA 0.012 56.414 56.400 0.005 0.000 0.995 87 E CB 0.252 29.954 29.700 0.004 0.000 0.974 87 E HN 0.542 nan 8.360 nan 0.000 0.465 88 I N 2.739 123.312 120.570 0.003 0.000 2.325 88 I HA 0.278 4.448 4.170 -0.000 0.000 0.285 88 I C -0.264 175.856 176.117 0.004 0.000 1.128 88 I CA -0.178 61.125 61.300 0.005 0.000 1.261 88 I CB 0.259 38.261 38.000 0.003 0.000 1.529 88 I HN 0.310 nan 8.210 nan 0.000 0.557 89 A N 5.349 128.172 122.820 0.005 0.000 2.423 89 A HA 0.858 5.178 4.320 -0.000 0.000 0.304 89 A C -2.747 174.841 177.584 0.007 0.000 1.104 89 A CA -1.819 50.221 52.037 0.004 0.000 0.757 89 A CB 1.142 20.143 19.000 0.002 0.000 1.313 89 A HN 0.147 nan 8.150 nan 0.000 0.423 90 P HA 0.312 nan 4.420 nan 0.000 0.266 90 P C 1.010 178.317 177.300 0.011 0.000 1.195 90 P CA 2.096 65.202 63.100 0.010 0.000 0.768 90 P CB 0.685 32.390 31.700 0.008 0.000 0.838 91 G N 1.212 110.023 108.800 0.018 0.000 2.217 91 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 91 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 91 G C 0.263 175.179 174.900 0.027 0.000 0.990 91 G CA -0.296 44.816 45.100 0.021 0.000 0.627 91 G HN 0.548 nan 8.290 nan 0.000 0.522 92 N N 0.645 119.356 118.700 0.019 0.000 2.487 92 N HA 0.656 5.396 4.740 -0.000 0.000 0.292 92 N C -0.394 175.115 175.510 -0.001 0.000 1.108 92 N CA 0.239 53.299 53.050 0.017 0.000 0.956 92 N CB 1.392 39.886 38.487 0.012 0.000 1.176 92 N HN 0.121 nan 8.380 nan 0.000 0.484 93 T N 2.148 116.688 114.554 -0.024 0.000 2.792 93 T HA 0.729 5.079 4.350 -0.000 0.000 0.280 93 T C -0.617 174.021 174.700 -0.103 0.000 0.990 93 T CA -0.647 61.387 62.100 -0.110 0.000 0.960 93 T CB 0.173 68.898 68.868 -0.239 0.000 0.939 93 T HN 0.398 nan 8.240 nan 0.000 0.439 94 L N 0.908 122.071 121.223 -0.100 0.000 2.622 94 L HA 0.736 5.076 4.340 -0.000 0.000 0.258 94 L C -3.023 173.818 176.870 -0.048 0.000 0.996 94 L CA -2.862 51.941 54.840 -0.062 0.000 0.858 94 L CB 1.749 43.795 42.059 -0.022 0.000 1.449 94 L HN 0.254 nan 8.230 nan 0.000 0.411 95 P HA 0.072 nan 4.420 nan 0.000 0.266 95 P C 0.930 178.234 177.300 0.007 0.000 1.195 95 P CA -0.055 63.037 63.100 -0.013 0.000 0.768 95 P CB 1.109 32.806 31.700 -0.005 0.000 0.838 96 L N 2.221 123.440 121.223 -0.007 0.000 2.197 96 L HA -0.288 4.052 4.340 -0.000 0.000 0.215 96 L C 2.551 179.413 176.870 -0.014 0.000 1.095 96 L CA 1.979 56.806 54.840 -0.022 0.000 0.764 96 L CB -0.875 41.140 42.059 -0.074 0.000 0.897 96 L HN 0.434 nan 8.230 nan 0.000 0.436 97 A N -0.347 122.478 122.820 0.007 0.000 1.873 97 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 97 A C 2.076 179.835 177.584 0.292 0.000 1.186 97 A CA 1.338 53.454 52.037 0.132 0.000 0.616 97 A CB -0.252 18.788 19.000 0.066 0.000 0.823 97 A HN 0.346 nan 8.150 nan 0.000 0.442 98 E N 0.003 120.284 120.200 0.136 0.000 2.482 98 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 98 E C 0.144 176.795 176.600 0.084 0.000 1.047 98 E CA 0.121 56.574 56.400 0.088 0.000 0.869 98 E CB -0.165 29.559 29.700 0.041 0.000 0.836 98 E HN 0.471 nan 8.360 nan 0.000 0.520 99 I N 3.918 124.573 120.570 0.142 0.000 2.395 99 I HA 0.140 4.310 4.170 -0.000 0.000 0.289 99 I C -2.102 174.078 176.117 0.106 0.000 1.023 99 I CA -2.595 58.773 61.300 0.112 0.000 1.350 99 I CB 0.653 38.719 38.000 0.111 0.000 1.409 99 I HN -0.250 nan 8.210 nan 0.000 0.507 100 P HA 0.142 nan 4.420 nan 0.000 0.276 100 P C -0.464 176.841 177.300 0.009 0.000 1.235 100 P CA -0.364 62.709 63.100 -0.046 0.000 0.772 100 P CB 0.612 32.290 31.700 -0.037 0.000 0.871 101 E N 1.394 121.580 120.200 -0.024 0.000 2.437 101 E HA 0.217 4.567 4.350 -0.000 0.000 0.263 101 E C 1.186 177.804 176.600 0.030 0.000 1.030 101 E CA 0.465 56.900 56.400 0.059 0.000 0.934 101 E CB -0.249 29.482 29.700 0.051 0.000 0.943 101 E HN 0.794 nan 8.360 nan 0.000 0.444 102 G N 0.984 109.808 108.800 0.039 0.000 2.175 102 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 102 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 102 G C 0.085 174.997 174.900 0.021 0.000 0.982 102 G CA 0.063 45.177 45.100 0.023 0.000 0.641 102 G HN 0.372 nan 8.290 nan 0.000 0.527 103 V N 1.546 121.478 119.914 0.030 0.000 2.427 103 V HA 0.521 4.641 4.120 -0.000 0.000 0.286 103 V C -1.816 174.296 176.094 0.029 0.000 1.034 103 V CA -1.795 60.521 62.300 0.027 0.000 0.893 103 V CB 1.790 33.630 31.823 0.028 0.000 0.982 103 V HN 0.079 nan 8.190 nan 0.000 0.452 104 P HA 0.341 nan 4.420 nan 0.000 0.271 104 P C -0.899 176.419 177.300 0.030 0.000 1.216 104 P CA 0.114 63.229 63.100 0.024 0.000 0.771 104 P CB 0.867 32.579 31.700 0.019 0.000 0.864 105 V N 2.772 122.708 119.914 0.036 0.000 3.078 105 V HA 0.661 4.781 4.120 -0.000 0.000 0.311 105 V C 0.044 176.173 176.094 0.058 0.000 1.138 105 V CA -0.497 61.831 62.300 0.047 0.000 1.007 105 V CB 2.207 34.061 31.823 0.051 0.000 1.045 105 V HN 0.868 nan 8.190 nan 0.000 0.432 106 C N 0.522 119.865 119.300 0.073 0.000 3.236 106 C HA 0.818 5.278 4.460 -0.000 0.000 0.312 106 C C 0.095 175.155 174.990 0.117 0.000 1.374 106 C CA -0.917 58.151 59.018 0.083 0.000 1.455 106 C CB 1.152 28.928 27.740 0.061 0.000 1.834 106 C HN 1.128 nan 8.230 nan 0.000 0.460 107 N N -0.028 118.733 118.700 0.101 0.000 2.671 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.261 107 N C -0.599 175.017 175.510 0.175 0.000 1.053 107 N CA 0.766 53.865 53.050 0.082 0.000 0.732 107 N CB -0.890 37.638 38.487 0.068 0.000 0.887 107 N HN 0.835 nan 8.380 nan 0.000 0.546 108 V N 1.371 121.387 119.914 0.169 0.000 2.546 108 V HA 0.199 4.319 4.120 -0.000 0.000 0.284 108 V C 1.019 177.190 176.094 0.129 0.000 1.050 108 V CA -0.570 61.855 62.300 0.208 0.000 0.981 108 V CB 1.407 33.394 31.823 0.274 0.000 0.990 108 V HN 0.280 nan 8.190 nan 0.000 0.474 109 E N 2.115 122.389 120.200 0.124 0.000 2.366 109 E HA 0.131 4.481 4.350 -0.000 0.000 0.266 109 E C 0.778 177.401 176.600 0.039 0.000 1.051 109 E CA -0.058 56.356 56.400 0.023 0.000 0.884 109 E CB 1.071 30.812 29.700 0.069 0.000 1.006 109 E HN 0.657 nan 8.360 nan 0.000 0.417 110 S N 1.387 117.031 115.700 -0.093 0.000 2.406 110 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 110 S C 0.588 175.238 174.600 0.082 0.000 1.030 110 S CA 0.728 58.961 58.200 0.055 0.000 0.958 110 S CB 0.249 63.383 63.200 -0.109 0.000 0.811 110 S HN 0.530 nan 8.310 nan 0.000 0.489 111 S N 1.754 117.466 115.700 0.021 0.000 2.571 111 S HA 0.560 5.030 4.470 -0.000 0.000 0.284 111 S C -3.240 171.369 174.600 0.016 0.000 1.128 111 S CA -1.531 56.684 58.200 0.025 0.000 0.970 111 S CB 1.878 65.087 63.200 0.014 0.000 1.039 111 S HN 0.141 nan 8.310 nan 0.000 0.485 112 P HA 0.081 nan 4.420 nan 0.000 0.255 112 P C 1.116 178.424 177.300 0.013 0.000 1.141 112 P CA 2.007 65.118 63.100 0.018 0.000 0.767 112 P CB -0.366 31.341 31.700 0.011 0.000 0.726 113 G N 3.919 112.733 108.800 0.023 0.000 2.195 113 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 113 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 113 G C 0.554 175.457 174.900 0.005 0.000 0.984 113 G CA 0.382 45.492 45.100 0.017 0.000 0.633 113 G HN 0.583 nan 8.290 nan 0.000 0.525 114 D N 0.238 120.634 120.400 -0.008 0.000 2.378 114 D HA 0.357 4.997 4.640 -0.000 0.000 0.227 114 D C 1.949 178.213 176.300 -0.061 0.000 1.012 114 D CA 1.246 55.222 54.000 -0.040 0.000 0.905 114 D CB -0.626 40.135 40.800 -0.064 0.000 0.895 114 D HN 1.684 nan 8.370 nan 0.000 0.532 115 G N -1.115 107.668 108.800 -0.028 0.000 2.159 115 G HA2 0.054 4.014 3.960 -0.000 0.000 0.256 115 G HA3 0.054 4.014 3.960 -0.000 0.000 0.256 115 G C 0.719 175.425 174.900 -0.324 0.000 0.977 115 G CA 0.113 45.152 45.100 -0.103 0.000 0.652 115 G HN 1.433 nan 8.290 nan 0.000 0.531 116 G N -1.351 107.323 108.800 -0.209 0.000 3.209 116 G HA2 0.336 4.296 3.960 -0.000 0.000 0.686 116 G HA3 0.336 4.296 3.960 -0.000 0.000 0.686 116 G C 0.077 174.814 174.900 -0.270 0.000 1.065 116 G CA 0.534 45.480 45.100 -0.257 0.000 0.812 116 G HN 0.779 nan 8.290 nan 0.000 0.573 117 K N 0.882 121.076 120.400 -0.343 0.000 2.567 117 K HA 0.229 4.549 4.320 -0.000 0.000 0.199 117 K C 0.829 177.183 176.600 -0.410 0.000 1.412 117 K CA 0.518 56.505 56.287 -0.500 0.000 1.020 117 K CB 0.408 32.381 32.500 -0.880 0.000 1.487 117 K HN 0.462 nan 8.250 nan 0.000 0.531 118 F N 1.781 121.725 119.950 -0.010 0.000 2.377 118 F HA 0.482 5.009 4.527 -0.000 0.000 0.328 118 F C 0.689 176.489 175.800 -0.001 0.000 1.094 118 F CA -0.821 57.177 58.000 -0.004 0.000 1.093 118 F CB 0.850 39.852 39.000 0.003 0.000 1.214 118 F HN 0.099 nan 8.300 nan 0.000 0.518 119 A N 2.402 125.349 122.820 0.212 0.000 1.936 119 A HA -0.204 4.116 4.320 -0.000 0.000 0.254 119 A C 0.661 178.284 177.584 0.065 0.000 1.352 119 A CA 0.642 52.745 52.037 0.110 0.000 0.724 119 A CB -1.097 17.964 19.000 0.102 0.000 1.196 119 A HN 0.920 nan 8.150 nan 0.000 0.283 120 R N 0.082 120.603 120.500 0.036 0.000 2.582 120 R HA 0.424 4.764 4.340 -0.000 0.000 0.285 120 R C 0.859 177.152 176.300 -0.011 0.000 0.940 120 R CA 0.392 56.493 56.100 0.001 0.000 1.072 120 R CB 0.317 30.599 30.300 -0.030 0.000 1.527 120 R HN 1.257 nan 8.270 nan 0.000 0.538 121 A N 1.599 124.419 122.820 -0.000 0.000 2.296 121 A HA 0.384 4.704 4.320 -0.000 0.000 0.264 121 A C 0.271 177.851 177.584 -0.006 0.000 1.097 121 A CA -0.196 51.836 52.037 -0.008 0.000 0.811 121 A CB 0.413 19.415 19.000 0.002 0.000 1.072 121 A HN 0.155 nan 8.150 nan 0.000 0.495 122 S N 0.049 115.742 115.700 -0.012 0.000 2.784 122 S HA 0.307 4.777 4.470 -0.000 0.000 0.322 122 S C 1.503 176.101 174.600 -0.003 0.000 1.234 122 S CA 1.174 59.368 58.200 -0.010 0.000 1.064 122 S CB -0.300 62.893 63.200 -0.011 0.000 0.787 122 S HN 2.198 nan 8.310 nan 0.000 0.506 123 G N 1.679 110.478 108.800 -0.001 0.000 2.200 123 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.268 123 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.268 123 G C 0.386 175.290 174.900 0.007 0.000 0.986 123 G CA 0.591 45.693 45.100 0.002 0.000 0.677 123 G HN 1.302 nan 8.290 nan 0.000 0.532 124 V N -1.964 117.957 119.914 0.011 0.000 3.403 124 V HA 0.898 5.018 4.120 -0.000 0.000 0.305 124 V C -0.027 176.080 176.094 0.021 0.000 1.060 124 V CA -0.225 62.084 62.300 0.016 0.000 1.053 124 V CB 1.697 33.533 31.823 0.021 0.000 1.198 124 V HN 1.527 nan 8.190 nan 0.000 0.447 125 N N -0.829 117.885 118.700 0.024 0.000 3.265 125 N HA 0.677 5.417 4.740 -0.000 0.000 0.235 125 N C -0.980 174.546 175.510 0.027 0.000 1.343 125 N CA -0.143 52.925 53.050 0.029 0.000 0.904 125 N CB 1.264 39.765 38.487 0.024 0.000 1.492 125 N HN 1.192 nan 8.380 nan 0.000 0.504 126 A N 0.054 122.894 122.820 0.034 0.000 2.261 126 A HA 0.775 5.095 4.320 -0.000 0.000 0.323 126 A C -0.805 176.790 177.584 0.018 0.000 1.107 126 A CA -0.330 51.720 52.037 0.022 0.000 0.883 126 A CB 1.212 20.233 19.000 0.035 0.000 1.251 126 A HN 0.708 nan 8.150 nan 0.000 0.502 127 Q N 0.175 119.980 119.800 0.008 0.000 2.337 127 Q HA 0.483 4.823 4.340 -0.000 0.000 0.264 127 Q C -1.714 174.294 176.000 0.014 0.000 1.007 127 Q CA -0.393 55.417 55.803 0.012 0.000 0.727 127 Q CB 1.202 29.944 28.738 0.007 0.000 1.256 127 Q HN 0.658 nan 8.270 nan 0.000 0.467 128 L N 5.548 126.788 121.223 0.028 0.000 2.433 128 L HA 0.231 4.571 4.340 -0.000 0.000 0.275 128 L C -0.544 176.356 176.870 0.050 0.000 1.128 128 L CA 0.780 55.642 54.840 0.038 0.000 0.875 128 L CB 0.067 42.166 42.059 0.068 0.000 1.171 128 L HN 0.962 nan 8.230 nan 0.000 0.463 129 L N 2.616 123.862 121.223 0.038 0.000 2.379 129 L HA 0.251 4.591 4.340 -0.000 0.000 0.190 129 L C 0.624 177.535 176.870 0.070 0.000 1.111 129 L CA 0.208 55.073 54.840 0.041 0.000 0.820 129 L CB -0.330 41.739 42.059 0.018 0.000 1.046 129 L HN 0.502 nan 8.230 nan 0.000 0.485 130 T N -1.222 113.367 114.554 0.058 0.000 2.888 130 T HA 0.454 4.804 4.350 -0.000 0.000 0.284 130 T C -0.919 173.836 174.700 0.092 0.000 1.017 130 T CA -0.381 61.766 62.100 0.078 0.000 1.022 130 T CB 2.080 70.969 68.868 0.035 0.000 1.013 130 T HN 0.032 nan 8.240 nan 0.000 0.465 131 H N 0.500 119.570 119.070 0.000 0.000 2.915 131 H HA 0.791 5.347 4.556 -0.000 0.000 0.298 131 H C -0.225 175.104 175.328 0.002 0.000 1.516 131 H CA -0.178 55.871 56.048 0.002 0.000 1.480 131 H CB 1.282 31.044 29.762 0.002 0.000 1.847 131 H HN 0.650 nan 8.280 nan 0.000 0.806 132 D N -1.643 118.829 120.400 0.120 0.000 3.105 132 D HA -0.011 4.629 4.640 -0.000 0.000 0.297 132 D C -0.055 176.272 176.300 0.045 0.000 1.148 132 D CA -0.461 53.576 54.000 0.061 0.000 0.721 132 D CB 0.578 41.390 40.800 0.020 0.000 1.295 132 D HN 0.572 nan 8.370 nan 0.000 0.457 133 R N 0.033 120.552 120.500 0.031 0.000 2.210 133 R HA 0.213 4.553 4.340 -0.000 0.000 0.203 133 R C 1.313 177.617 176.300 0.008 0.000 1.010 133 R CA 0.493 56.607 56.100 0.024 0.000 1.008 133 R CB 0.293 30.606 30.300 0.022 0.000 0.923 133 R HN 0.283 nan 8.270 nan 0.000 0.469 134 N N -0.366 118.336 118.700 0.002 0.000 2.564 134 N HA 0.028 4.768 4.740 -0.000 0.000 0.202 134 N C -0.141 175.360 175.510 -0.015 0.000 1.052 134 N CA 0.373 53.421 53.050 -0.004 0.000 0.872 134 N CB 1.063 39.549 38.487 -0.000 0.000 1.303 134 N HN -0.088 nan 8.380 nan 0.000 0.440 135 V N 0.793 120.695 119.914 -0.021 0.000 2.656 135 V HA 0.757 4.877 4.120 -0.000 0.000 0.307 135 V C -1.487 174.567 176.094 -0.067 0.000 1.051 135 V CA -0.776 61.504 62.300 -0.035 0.000 0.893 135 V CB 1.645 33.455 31.823 -0.022 0.000 0.999 135 V HN 0.179 nan 8.190 nan 0.000 0.426 136 A N 6.117 128.882 122.820 -0.091 0.000 2.267 136 A HA 0.747 5.067 4.320 -0.000 0.000 0.315 136 A C -0.768 176.764 177.584 -0.087 0.000 1.297 136 A CA -0.457 51.490 52.037 -0.150 0.000 0.865 136 A CB 1.163 20.045 19.000 -0.196 0.000 1.165 136 A HN 0.941 nan 8.150 nan 0.000 0.513 137 V N 3.919 123.794 119.914 -0.065 0.000 2.385 137 V HA 0.340 4.460 4.120 -0.000 0.000 0.269 137 V C -0.052 176.019 176.094 -0.038 0.000 1.043 137 V CA -0.182 62.093 62.300 -0.042 0.000 0.906 137 V CB 1.018 32.826 31.823 -0.024 0.000 0.995 137 V HN 0.603 nan 8.190 nan 0.000 0.467 138 V N 5.112 124.997 119.914 -0.048 0.000 2.555 138 V HA 0.439 4.559 4.120 -0.000 0.000 0.302 138 V C 0.003 176.060 176.094 -0.061 0.000 1.038 138 V CA -1.057 61.217 62.300 -0.043 0.000 0.887 138 V CB 2.024 33.822 31.823 -0.041 0.000 0.991 138 V HN 0.832 nan 8.190 nan 0.000 0.434 139 K N 4.900 125.273 120.400 -0.044 0.000 2.264 139 K HA 0.551 4.871 4.320 -0.000 0.000 0.277 139 K C -0.708 175.859 176.600 -0.056 0.000 1.067 139 K CA -0.471 55.786 56.287 -0.049 0.000 0.900 139 K CB 0.545 33.028 32.500 -0.027 0.000 1.124 139 K HN 0.594 nan 8.250 nan 0.000 0.469 140 L N 6.061 127.229 121.223 -0.092 0.000 2.453 140 L HA 0.219 4.559 4.340 -0.000 0.000 0.261 140 L C -1.053 175.789 176.870 -0.046 0.000 1.179 140 L CA -1.875 52.910 54.840 -0.091 0.000 0.813 140 L CB 0.489 42.440 42.059 -0.181 0.000 1.110 140 L HN 0.590 nan 8.230 nan 0.000 0.466 141 P HA -0.194 nan 4.420 nan 0.000 0.220 141 P C 1.314 178.610 177.300 -0.008 0.000 1.144 141 P CA 1.474 64.572 63.100 -0.004 0.000 0.800 141 P CB 0.059 31.767 31.700 0.013 0.000 0.772 142 S N -1.494 114.195 115.700 -0.017 0.000 2.481 142 S HA 0.150 4.620 4.470 -0.000 0.000 0.231 142 S C 1.747 176.336 174.600 -0.018 0.000 0.996 142 S CA 0.984 59.175 58.200 -0.014 0.000 0.942 142 S CB -1.178 62.010 63.200 -0.019 0.000 0.768 142 S HN 0.334 nan 8.310 nan 0.000 0.520 143 G N 0.789 109.573 108.800 -0.027 0.000 2.179 143 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 143 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 143 G C -0.175 174.704 174.900 -0.036 0.000 0.990 143 G CA 0.110 45.195 45.100 -0.025 0.000 0.646 143 G HN 0.798 nan 8.290 nan 0.000 0.517 144 E N 0.903 121.071 120.200 -0.053 0.000 2.366 144 E HA 0.467 4.817 4.350 -0.000 0.000 0.266 144 E C 0.529 177.083 176.600 -0.077 0.000 1.051 144 E CA -0.631 55.731 56.400 -0.064 0.000 0.884 144 E CB 0.220 29.870 29.700 -0.082 0.000 1.006 144 E HN 0.115 nan 8.360 nan 0.000 0.417 145 M N 3.938 123.500 119.600 -0.064 0.000 2.094 145 M HA 0.218 4.698 4.480 -0.000 0.000 0.348 145 M C -0.454 175.798 176.300 -0.080 0.000 1.267 145 M CA -0.441 54.822 55.300 -0.062 0.000 1.125 145 M CB 0.287 32.863 32.600 -0.040 0.000 1.527 145 M HN 0.291 nan 8.290 nan 0.000 0.447 146 K N 3.491 123.827 120.400 -0.108 0.000 2.213 146 K HA 0.403 4.723 4.320 -0.000 0.000 0.270 146 K C -0.630 175.921 176.600 -0.081 0.000 1.002 146 K CA -0.246 55.964 56.287 -0.127 0.000 0.868 146 K CB 1.000 33.356 32.500 -0.241 0.000 1.093 146 K HN 0.466 nan 8.250 nan 0.000 0.454 147 R N 4.434 124.901 120.500 -0.056 0.000 2.202 147 R HA 0.417 4.757 4.340 -0.000 0.000 0.334 147 R C -0.529 175.758 176.300 -0.021 0.000 1.036 147 R CA -0.406 55.673 56.100 -0.035 0.000 0.878 147 R CB 0.469 30.755 30.300 -0.024 0.000 1.067 147 R HN 0.437 nan 8.270 nan 0.000 0.457 148 L N 1.127 122.338 121.223 -0.019 0.000 2.354 148 L HA 0.316 4.656 4.340 -0.000 0.000 0.264 148 L C -0.052 176.812 176.870 -0.010 0.000 1.008 148 L CA -1.117 53.726 54.840 0.005 0.000 0.819 148 L CB 2.049 44.126 42.059 0.030 0.000 1.339 148 L HN 0.513 nan 8.230 nan 0.000 0.420 149 D N 3.685 124.088 120.400 0.005 0.000 2.450 149 D HA 0.016 4.656 4.640 -0.000 0.000 0.247 149 D C -1.579 174.708 176.300 -0.022 0.000 1.162 149 D CA -1.058 52.939 54.000 -0.005 0.000 0.879 149 D CB 1.592 42.396 40.800 0.007 0.000 1.163 149 D HN 0.282 nan 8.370 nan 0.000 0.472 150 P HA -0.161 nan 4.420 nan 0.000 0.226 150 P C 0.929 178.208 177.300 -0.036 0.000 1.146 150 P CA 0.734 63.789 63.100 -0.075 0.000 0.773 150 P CB 0.475 32.123 31.700 -0.086 0.000 0.772 151 Q N -0.576 119.214 119.800 -0.015 0.000 2.432 151 Q HA 0.036 4.376 4.340 -0.000 0.000 0.205 151 Q C 0.290 176.291 176.000 0.001 0.000 0.945 151 Q CA 0.155 55.955 55.803 -0.005 0.000 0.924 151 Q CB -1.049 27.689 28.738 -0.000 0.000 1.016 151 Q HN 0.166 nan 8.270 nan 0.000 0.503 152 C N 2.491 121.796 119.300 0.008 0.000 2.651 152 C HA 0.203 4.663 4.460 -0.000 0.000 0.410 152 C C 0.509 175.512 174.990 0.021 0.000 1.372 152 C CA -0.501 58.534 59.018 0.029 0.000 1.707 152 C CB -0.781 26.991 27.740 0.053 0.000 2.501 152 C HN 0.369 nan 8.230 nan 0.000 0.598 153 R N 2.250 122.762 120.500 0.018 0.000 2.582 153 R HA 0.627 4.967 4.340 -0.000 0.000 0.271 153 R C 0.035 176.323 176.300 -0.019 0.000 1.078 153 R CA -0.046 56.026 56.100 -0.046 0.000 1.127 153 R CB 0.594 30.816 30.300 -0.129 0.000 1.038 153 R HN 0.851 nan 8.270 nan 0.000 0.500 154 A N 0.723 123.484 122.820 -0.098 0.000 2.602 154 A HA 0.530 4.850 4.320 -0.000 0.000 0.290 154 A C -1.114 176.435 177.584 -0.060 0.000 1.114 154 A CA -0.697 51.343 52.037 0.005 0.000 0.683 154 A CB 2.076 21.110 19.000 0.057 0.000 1.281 154 A HN 0.529 nan 8.150 nan 0.000 0.416 155 T N 1.426 116.010 114.554 0.050 0.000 2.797 155 T HA 0.523 4.873 4.350 -0.000 0.000 0.279 155 T C -0.003 174.722 174.700 0.043 0.000 0.991 155 T CA -0.088 62.037 62.100 0.043 0.000 0.979 155 T CB 0.555 69.492 68.868 0.115 0.000 0.943 155 T HN 0.442 nan 8.240 nan 0.000 0.444 156 I N 3.232 123.818 120.570 0.026 0.000 2.556 156 I HA 0.466 4.636 4.170 -0.000 0.000 0.284 156 I C 1.171 177.304 176.117 0.028 0.000 1.114 156 I CA 0.719 62.034 61.300 0.026 0.000 1.418 156 I CB 0.001 38.012 38.000 0.018 0.000 1.394 156 I HN 0.939 nan 8.210 nan 0.000 0.552 157 G N 4.469 113.285 108.800 0.027 0.000 2.408 157 G HA2 0.063 4.023 3.960 -0.000 0.000 0.682 157 G HA3 0.063 4.023 3.960 -0.000 0.000 0.682 157 G C -0.903 174.013 174.900 0.026 0.000 1.303 157 G CA -0.534 44.580 45.100 0.023 0.000 0.966 157 G HN 0.813 nan 8.290 nan 0.000 0.560 158 V N -1.722 118.204 119.914 0.020 0.000 2.713 158 V HA 0.844 4.964 4.120 -0.000 0.000 0.307 158 V C 1.075 177.179 176.094 0.018 0.000 1.052 158 V CA -0.865 61.447 62.300 0.020 0.000 0.967 158 V CB 1.466 33.298 31.823 0.014 0.000 1.019 158 V HN 1.391 nan 8.190 nan 0.000 0.459 159 V N 3.292 123.216 119.914 0.017 0.000 2.763 159 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 159 V C 1.495 177.591 176.094 0.004 0.000 1.059 159 V CA 0.926 63.233 62.300 0.011 0.000 1.138 159 V CB 0.469 32.297 31.823 0.007 0.000 0.940 159 V HN 1.301 nan 8.190 nan 0.000 0.489 160 G N 2.230 111.030 108.800 -0.000 0.000 2.667 160 G HA2 0.445 4.405 3.960 -0.000 0.000 0.250 160 G HA3 0.445 4.405 3.960 -0.000 0.000 0.250 160 G C 1.036 175.933 174.900 -0.006 0.000 1.212 160 G CA 0.170 45.269 45.100 -0.003 0.000 0.874 160 G HN 1.930 nan 8.290 nan 0.000 0.561 161 G N -1.575 107.222 108.800 -0.004 0.000 2.148 161 G HA2 0.098 4.058 3.960 -0.000 0.000 0.254 161 G HA3 0.098 4.058 3.960 -0.000 0.000 0.254 161 G C 0.922 175.818 174.900 -0.008 0.000 0.981 161 G CA 0.621 45.718 45.100 -0.005 0.000 0.670 161 G HN 1.748 nan 8.290 nan 0.000 0.528 162 G N -1.078 107.719 108.800 -0.006 0.000 2.568 162 G HA2 0.467 4.427 3.960 -0.000 0.000 0.231 162 G HA3 0.467 4.427 3.960 -0.000 0.000 0.231 162 G C 1.570 176.462 174.900 -0.012 0.000 1.261 162 G CA 1.568 46.664 45.100 -0.007 0.000 0.855 162 G HN 1.964 nan 8.290 nan 0.000 0.576 163 G N 0.871 109.662 108.800 -0.015 0.000 2.179 163 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 163 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 163 G C 1.365 176.244 174.900 -0.036 0.000 0.977 163 G CA 0.992 46.079 45.100 -0.022 0.000 0.641 163 G HN 0.918 nan 8.290 nan 0.000 0.533 164 R N 0.023 120.501 120.500 -0.036 0.000 2.103 164 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 164 R C 2.360 178.605 176.300 -0.090 0.000 1.142 164 R CA 2.229 58.294 56.100 -0.058 0.000 0.960 164 R CB -0.557 29.718 30.300 -0.041 0.000 0.858 164 R HN 0.363 nan 8.270 nan 0.000 0.439 165 T N 1.053 115.570 114.554 -0.063 0.000 3.051 165 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 165 T C 0.696 175.353 174.700 -0.071 0.000 1.127 165 T CA 1.132 63.193 62.100 -0.065 0.000 1.107 165 T CB -0.168 68.690 68.868 -0.017 0.000 0.898 165 T HN 0.350 nan 8.240 nan 0.000 0.517 166 D N 1.027 121.389 120.400 -0.063 0.000 2.219 166 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 166 D C 1.017 177.277 176.300 -0.068 0.000 0.970 166 D CA 0.915 54.885 54.000 -0.051 0.000 0.851 166 D CB 0.096 40.873 40.800 -0.038 0.000 0.943 166 D HN 0.364 nan 8.370 nan 0.000 0.488 167 K N 1.888 122.222 120.400 -0.110 0.000 2.211 167 K HA 0.226 4.546 4.320 -0.000 0.000 0.275 167 K C -2.402 174.085 176.600 -0.187 0.000 1.024 167 K CA -1.602 54.609 56.287 -0.126 0.000 0.887 167 K CB 1.532 33.951 32.500 -0.134 0.000 1.084 167 K HN -0.129 nan 8.250 nan 0.000 0.463 168 P HA 0.025 nan 4.420 nan 0.000 0.274 168 P C 0.065 177.302 177.300 -0.105 0.000 1.231 168 P CA -0.136 62.921 63.100 -0.073 0.000 0.790 168 P CB 0.488 32.197 31.700 0.013 0.000 0.951 169 F N 0.726 120.687 119.950 0.018 0.000 2.365 169 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 169 F C 2.164 177.982 175.800 0.030 0.000 1.090 169 F CA 0.991 59.001 58.000 0.018 0.000 1.408 169 F CB -0.298 38.708 39.000 0.010 0.000 1.060 169 F HN 0.071 nan 8.300 nan 0.000 0.534 170 V N -1.692 118.341 119.914 0.198 0.000 0.481 170 V HA -0.428 3.692 4.120 -0.000 0.000 0.092 170 V C 0.267 176.444 176.094 0.138 0.000 2.400 170 V CA 2.255 64.634 62.300 0.133 0.000 3.646 170 V CB -1.549 30.327 31.823 0.089 0.000 0.927 170 V HN 0.472 nan 8.190 nan 0.000 0.973 171 K N -0.248 120.249 120.400 0.161 0.000 2.477 171 K HA 0.911 5.231 4.320 -0.000 0.000 0.255 171 K C 0.687 177.377 176.600 0.150 0.000 0.952 171 K CA -0.190 56.179 56.287 0.136 0.000 0.826 171 K CB 2.480 35.045 32.500 0.109 0.000 1.331 171 K HN 0.401 nan 8.250 nan 0.000 0.437 172 A N 2.077 124.990 122.820 0.155 0.000 1.927 172 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 172 A C 2.082 179.776 177.584 0.183 0.000 1.185 172 A CA 2.377 54.557 52.037 0.239 0.000 0.639 172 A CB -1.613 17.535 19.000 0.247 0.000 0.820 172 A HN 0.993 nan 8.150 nan 0.000 0.451 173 G N -0.234 108.635 108.800 0.115 0.000 2.469 173 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 173 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 173 G C 1.385 176.331 174.900 0.077 0.000 1.136 173 G CA 1.296 46.420 45.100 0.040 0.000 0.759 173 G HN 0.569 nan 8.290 nan 0.000 0.562 174 N N 0.310 119.104 118.700 0.156 0.000 2.216 174 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 174 N C 2.112 177.676 175.510 0.091 0.000 1.017 174 N CA 0.561 53.759 53.050 0.246 0.000 0.861 174 N CB -0.222 38.460 38.487 0.325 0.000 0.986 174 N HN 0.133 nan 8.380 nan 0.000 0.428 175 K N 0.714 120.975 120.400 -0.232 0.000 2.002 175 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 175 K C 1.868 177.965 176.600 -0.838 0.000 1.048 175 K CA 1.107 56.884 56.287 -0.850 0.000 0.930 175 K CB -0.677 31.190 32.500 -1.054 0.000 0.714 175 K HN 0.356 nan 8.250 nan 0.000 0.438 176 H N 0.489 119.058 119.070 -0.835 0.000 2.260 176 H HA -0.211 4.345 4.556 -0.000 0.000 0.288 176 H C 2.081 177.167 175.328 -0.404 0.000 1.094 176 H CA 2.536 58.220 56.048 -0.607 0.000 1.197 176 H CB -0.149 29.411 29.762 -0.336 0.000 1.346 176 H HN 0.344 nan 8.280 nan 0.000 0.486 177 H N 0.030 119.123 119.070 0.039 0.000 2.422 177 H HA -0.114 4.442 4.556 -0.000 0.000 0.298 177 H C 2.383 177.669 175.328 -0.070 0.000 1.098 177 H CA 1.579 57.648 56.048 0.035 0.000 1.315 177 H CB -0.203 29.618 29.762 0.097 0.000 1.382 177 H HN 0.471 nan 8.280 nan 0.000 0.523 178 K N 0.209 120.597 120.400 -0.020 0.000 2.031 178 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 178 K C 2.142 178.667 176.600 -0.125 0.000 1.049 178 K CA 0.798 57.074 56.287 -0.019 0.000 0.939 178 K CB 0.049 32.563 32.500 0.023 0.000 0.717 178 K HN -0.023 nan 8.250 nan 0.000 0.438 179 M N 1.755 121.163 119.600 -0.320 0.000 2.195 179 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 179 M C 1.855 178.041 176.300 -0.190 0.000 1.066 179 M CA 1.581 56.691 55.300 -0.317 0.000 1.089 179 M CB -0.162 32.109 32.600 -0.548 0.000 1.377 179 M HN 0.039 nan 8.290 nan 0.000 0.411 180 K N -0.784 119.486 120.400 -0.216 0.000 2.362 180 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 180 K C 1.123 177.698 176.600 -0.042 0.000 1.046 180 K CA 1.145 57.349 56.287 -0.140 0.000 0.952 180 K CB 0.003 32.416 32.500 -0.145 0.000 0.753 180 K HN 0.348 nan 8.250 nan 0.000 0.466 181 A N 0.683 123.502 122.820 -0.003 0.000 2.345 181 A HA 0.173 4.493 4.320 -0.000 0.000 0.225 181 A C -0.041 177.624 177.584 0.135 0.000 1.243 181 A CA -0.267 51.819 52.037 0.081 0.000 0.875 181 A CB 0.186 19.259 19.000 0.121 0.000 0.929 181 A HN 0.014 nan 8.150 nan 0.000 0.502 182 R N -1.431 119.107 120.500 0.064 0.000 2.888 182 R HA 0.469 4.809 4.340 -0.000 0.000 0.266 182 R C 0.085 176.423 176.300 0.064 0.000 1.020 182 R CA -0.325 55.831 56.100 0.093 0.000 0.963 182 R CB 1.041 31.368 30.300 0.046 0.000 1.197 182 R HN 0.116 nan 8.270 nan 0.000 0.481 183 G N 0.915 109.770 108.800 0.091 0.000 3.101 183 G HA2 0.299 4.259 3.960 -0.000 0.000 0.272 183 G HA3 0.299 4.259 3.960 -0.000 0.000 0.272 183 G C -0.631 174.329 174.900 0.100 0.000 0.801 183 G CA 0.269 45.421 45.100 0.085 0.000 1.978 183 G HN 0.304 nan 8.290 nan 0.000 0.591 184 T N 0.158 114.758 114.554 0.077 0.000 2.923 184 T HA 0.380 4.730 4.350 -0.000 0.000 0.311 184 T C -0.716 174.027 174.700 0.071 0.000 1.183 184 T CA -0.822 61.340 62.100 0.104 0.000 1.020 184 T CB 2.350 71.267 68.868 0.082 0.000 1.165 184 T HN 0.356 nan 8.240 nan 0.000 0.482 185 K N 1.669 122.134 120.400 0.108 0.000 2.248 185 K HA 0.578 4.898 4.320 -0.000 0.000 0.281 185 K C -1.679 175.014 176.600 0.155 0.000 1.054 185 K CA -0.558 55.739 56.287 0.016 0.000 0.903 185 K CB 0.632 33.118 32.500 -0.022 0.000 1.077 185 K HN 0.664 nan 8.250 nan 0.000 0.474 186 W N 6.728 127.973 121.300 -0.091 0.000 3.217 186 W HA 0.450 5.110 4.660 -0.000 0.000 0.323 186 W C -2.282 174.192 176.519 -0.076 0.000 1.216 186 W CA -1.463 55.836 57.345 -0.077 0.000 1.194 186 W CB 1.096 30.496 29.460 -0.100 0.000 1.397 186 W HN 0.632 nan 8.180 nan 0.000 0.537 187 P HA 0.273 nan 4.420 nan 0.000 0.282 187 P C -1.171 175.783 177.300 -0.575 0.000 1.286 187 P CA -0.070 62.144 63.100 -1.477 0.000 0.777 187 P CB 0.774 31.632 31.700 -1.404 0.000 1.184 188 N N -0.551 117.880 118.700 -0.448 0.000 2.443 188 N HA 0.279 5.019 4.740 -0.000 0.000 0.269 188 N C -0.724 174.693 175.510 -0.155 0.000 0.985 188 N CA -0.449 52.492 53.050 -0.182 0.000 0.921 188 N CB 1.883 40.332 38.487 -0.063 0.000 1.195 188 N HN 0.090 nan 8.380 nan 0.000 0.492 189 V N 2.804 122.646 119.914 -0.119 0.000 2.498 189 V HA 0.264 4.384 4.120 -0.000 0.000 0.279 189 V C 0.900 176.940 176.094 -0.091 0.000 1.048 189 V CA -0.610 61.630 62.300 -0.100 0.000 0.967 189 V CB 0.732 32.505 31.823 -0.084 0.000 0.988 189 V HN 0.474 nan 8.190 nan 0.000 0.473 190 R N 2.908 123.361 120.500 -0.079 0.000 2.594 190 R HA 0.265 4.605 4.340 -0.000 0.000 0.272 190 R C 1.584 177.800 176.300 -0.140 0.000 1.074 190 R CA 0.548 56.599 56.100 -0.080 0.000 1.105 190 R CB 0.375 30.653 30.300 -0.036 0.000 1.008 190 R HN 0.918 nan 8.270 nan 0.000 0.472 191 G N 1.031 109.676 108.800 -0.259 0.000 2.440 191 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 191 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 191 G C 1.056 175.870 174.900 -0.143 0.000 1.154 191 G CA 0.434 45.203 45.100 -0.551 0.000 0.767 191 G HN 0.404 nan 8.290 nan 0.000 0.552 192 V N 1.148 121.071 119.914 0.016 0.000 3.383 192 V HA 0.104 4.224 4.120 -0.000 0.000 0.272 192 V C 2.606 178.712 176.094 0.021 0.000 1.181 192 V CA 1.384 63.718 62.300 0.057 0.000 1.171 192 V CB -0.184 31.664 31.823 0.041 0.000 0.800 192 V HN 0.484 nan 8.190 nan 0.000 0.515 193 A N -1.360 121.455 122.820 -0.010 0.000 2.348 193 A HA 0.429 4.748 4.320 -0.000 0.000 0.224 193 A C 1.066 178.647 177.584 -0.006 0.000 1.227 193 A CA -0.026 52.007 52.037 -0.008 0.000 0.885 193 A CB 0.016 19.002 19.000 -0.023 0.000 0.933 193 A HN 0.453 nan 8.150 nan 0.000 0.506 194 M N -0.261 119.337 119.600 -0.003 0.000 2.310 194 M HA 0.302 4.782 4.480 -0.000 0.000 0.241 194 M C -0.307 176.013 176.300 0.034 0.000 1.162 194 M CA -0.686 54.622 55.300 0.013 0.000 0.958 194 M CB 0.161 32.772 32.600 0.020 0.000 1.348 194 M HN 0.070 nan 8.290 nan 0.000 0.541 195 N N -0.054 118.668 118.700 0.037 0.000 2.495 195 N HA 0.323 5.063 4.740 -0.000 0.000 0.280 195 N C 0.464 176.004 175.510 0.050 0.000 1.168 195 N CA -0.036 53.036 53.050 0.036 0.000 0.978 195 N CB 1.482 39.985 38.487 0.025 0.000 1.191 195 N HN 0.732 nan 8.380 nan 0.000 0.497 196 A N 1.167 124.012 122.820 0.041 0.000 1.917 196 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 196 A C 2.071 179.675 177.584 0.033 0.000 1.182 196 A CA 1.775 53.837 52.037 0.042 0.000 0.633 196 A CB -0.824 18.192 19.000 0.027 0.000 0.819 196 A HN 0.495 nan 8.150 nan 0.000 0.448 197 V N 0.256 120.184 119.914 0.024 0.000 2.568 197 V HA -0.214 3.906 4.120 -0.000 0.000 0.253 197 V C 1.554 177.658 176.094 0.016 0.000 1.072 197 V CA 2.733 65.042 62.300 0.014 0.000 1.084 197 V CB -0.572 31.258 31.823 0.012 0.000 0.676 197 V HN 0.580 nan 8.190 nan 0.000 0.469 198 D N -1.883 118.539 120.400 0.037 0.000 2.346 198 D HA 0.137 4.777 4.640 -0.000 0.000 0.206 198 D C 0.487 176.845 176.300 0.097 0.000 1.001 198 D CA 0.593 54.624 54.000 0.053 0.000 0.871 198 D CB 0.297 41.131 40.800 0.057 0.000 0.943 198 D HN 0.707 nan 8.370 nan 0.000 0.518 199 H N -1.411 117.643 119.070 -0.026 0.000 3.112 199 H HA 0.148 4.704 4.556 -0.000 0.000 0.347 199 H C -2.097 173.206 175.328 -0.042 0.000 1.188 199 H CA -1.014 55.000 56.048 -0.058 0.000 1.240 199 H CB 2.319 32.046 29.762 -0.058 0.000 1.920 199 H HN -0.337 nan 8.280 nan 0.000 0.535 200 P HA -0.143 nan 4.420 nan 0.000 0.221 200 P C 0.768 178.226 177.300 0.263 0.000 1.145 200 P CA 1.407 64.442 63.100 -0.108 0.000 0.795 200 P CB 0.131 31.677 31.700 -0.257 0.000 0.775 201 F N -0.506 119.630 119.950 0.309 0.000 2.765 201 F HA 0.218 4.745 4.527 -0.000 0.000 0.302 201 F C 1.832 177.674 175.800 0.069 0.000 1.111 201 F CA -0.731 57.373 58.000 0.173 0.000 1.359 201 F CB 0.165 39.270 39.000 0.175 0.000 1.097 201 F HN -0.096 nan 8.300 nan 0.000 0.577 202 G N 0.499 109.467 108.800 0.281 0.000 2.606 202 G HA2 0.430 4.390 3.960 -0.000 0.000 0.252 202 G HA3 0.430 4.390 3.960 -0.000 0.000 0.252 202 G C 0.262 175.203 174.900 0.070 0.000 1.206 202 G CA 0.452 45.635 45.100 0.138 0.000 0.861 202 G HN 0.463 nan 8.290 nan 0.000 0.561 203 G N -1.503 107.323 108.800 0.044 0.000 2.685 203 G HA2 0.563 4.523 3.960 -0.000 0.000 0.387 203 G HA3 0.563 4.523 3.960 -0.000 0.000 0.387 203 G C 0.483 175.393 174.900 0.018 0.000 1.324 203 G CA 0.384 45.499 45.100 0.026 0.000 0.878 203 G HN 2.945 nan 8.290 nan 0.000 0.527 204 G N -2.316 106.503 108.800 0.031 0.000 2.690 204 G HA2 0.459 4.419 3.960 -0.000 0.000 0.686 204 G HA3 0.459 4.419 3.960 -0.000 0.000 0.686 204 G C 1.246 176.194 174.900 0.079 0.000 1.277 204 G CA 0.784 45.928 45.100 0.072 0.000 0.799 204 G HN 2.404 nan 8.290 nan 0.000 0.613 205 G N -0.139 108.715 108.800 0.090 0.000 2.572 205 G HA2 0.410 4.370 3.960 -0.000 0.000 0.216 205 G HA3 0.410 4.370 3.960 -0.000 0.000 0.216 205 G C 0.796 175.727 174.900 0.053 0.000 1.133 205 G CA 1.502 46.635 45.100 0.056 0.000 0.791 205 G HN 1.216 nan 8.290 nan 0.000 0.538 206 R N -1.013 119.541 120.500 0.090 0.000 2.817 206 R HA 0.502 4.842 4.340 -0.000 0.000 0.268 206 R C -1.366 175.034 176.300 0.166 0.000 1.027 206 R CA -0.880 55.265 56.100 0.074 0.000 0.928 206 R CB 0.917 31.219 30.300 0.004 0.000 1.228 206 R HN -0.017 nan 8.270 nan 0.000 0.469 207 Q N 1.198 121.070 119.800 0.119 0.000 2.322 207 Q HA 0.270 4.610 4.340 -0.000 0.000 0.256 207 Q C -1.167 174.953 176.000 0.200 0.000 0.960 207 Q CA -0.176 55.706 55.803 0.131 0.000 0.934 207 Q CB 0.892 29.665 28.738 0.058 0.000 1.200 207 Q HN 0.777 nan 8.270 nan 0.000 0.435 208 H N -0.004 119.040 119.070 -0.043 0.000 3.043 208 H HA 0.418 4.974 4.556 -0.000 0.000 0.317 208 H C -3.036 172.211 175.328 -0.134 0.000 1.321 208 H CA -2.041 53.955 56.048 -0.087 0.000 1.243 208 H CB 0.777 30.495 29.762 -0.073 0.000 1.924 208 H HN 0.303 nan 8.280 nan 0.000 0.527 209 P HA 0.076 nan 4.420 nan 0.000 0.274 209 P C 0.733 177.755 177.300 -0.465 0.000 1.231 209 P CA 0.295 63.022 63.100 -0.623 0.000 0.790 209 P CB 1.595 32.598 31.700 -1.163 0.000 0.951 210 G N 3.132 111.748 108.800 -0.306 0.000 2.453 210 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 210 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 210 G C 0.610 175.451 174.900 -0.099 0.000 1.201 210 G CA 0.698 45.688 45.100 -0.182 0.000 0.784 210 G HN 0.496 nan 8.290 nan 0.000 0.545 211 K N 0.181 120.550 120.400 -0.052 0.000 2.502 211 K HA 0.405 4.725 4.320 -0.000 0.000 0.256 211 K C -2.486 174.087 176.600 -0.046 0.000 1.053 211 K CA -1.725 54.554 56.287 -0.013 0.000 1.002 211 K CB 0.667 33.193 32.500 0.044 0.000 1.384 211 K HN -0.007 nan 8.250 nan 0.000 0.537 212 P HA 0.107 nan 4.420 nan 0.000 0.275 212 P C -0.646 176.676 177.300 0.036 0.000 1.228 212 P CA -0.129 62.967 63.100 -0.007 0.000 0.786 212 P CB 0.893 32.601 31.700 0.014 0.000 0.927 213 K N 0.289 120.703 120.400 0.024 0.000 2.283 213 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 213 K C 0.634 177.337 176.600 0.172 0.000 1.048 213 K CA 0.701 57.083 56.287 0.159 0.000 0.948 213 K CB -0.127 32.440 32.500 0.112 0.000 0.742 213 K HN 0.375 nan 8.250 nan 0.000 0.458 214 S N 1.680 117.438 115.700 0.097 0.000 2.443 214 S HA 0.127 4.597 4.470 -0.000 0.000 0.284 214 S C -0.179 174.464 174.600 0.072 0.000 1.206 214 S CA -0.399 57.847 58.200 0.076 0.000 1.074 214 S CB 0.231 63.461 63.200 0.050 0.000 0.963 214 S HN 0.113 nan 8.310 nan 0.000 0.501 215 I N 3.022 123.631 120.570 0.066 0.000 2.525 215 I HA 0.399 4.568 4.170 -0.000 0.000 0.301 215 I C 0.437 176.569 176.117 0.026 0.000 0.992 215 I CA -0.177 61.151 61.300 0.045 0.000 1.162 215 I CB 1.769 39.790 38.000 0.035 0.000 1.332 215 I HN 0.560 nan 8.210 nan 0.000 0.458 216 S N 5.611 121.322 115.700 0.018 0.000 2.579 216 S HA 0.153 4.623 4.470 -0.000 0.000 0.275 216 S C 1.424 176.027 174.600 0.005 0.000 1.345 216 S CA -0.113 58.094 58.200 0.011 0.000 1.031 216 S CB 0.621 63.825 63.200 0.007 0.000 0.892 216 S HN 0.705 nan 8.310 nan 0.000 0.529 217 R N 2.200 122.703 120.500 0.005 0.000 2.105 217 R HA -0.059 4.281 4.340 -0.000 0.000 0.239 217 R C 1.225 177.523 176.300 -0.003 0.000 1.135 217 R CA 1.462 57.563 56.100 0.002 0.000 0.967 217 R CB -0.970 29.332 30.300 0.003 0.000 0.861 217 R HN 0.705 nan 8.270 nan 0.000 0.442 218 N N 0.640 119.338 118.700 -0.003 0.000 2.515 218 N HA -0.024 4.716 4.740 -0.000 0.000 0.185 218 N C 0.320 175.823 175.510 -0.011 0.000 1.109 218 N CA 0.404 53.451 53.050 -0.006 0.000 0.903 218 N CB -0.076 38.408 38.487 -0.004 0.000 0.969 218 N HN 0.106 nan 8.380 nan 0.000 0.450 219 A N 2.830 125.642 122.820 -0.012 0.000 2.531 219 A HA 0.184 4.504 4.320 -0.000 0.000 0.236 219 A C -1.831 175.736 177.584 -0.028 0.000 1.062 219 A CA -0.652 51.373 52.037 -0.020 0.000 0.760 219 A CB -0.159 18.828 19.000 -0.023 0.000 0.995 219 A HN 0.061 nan 8.150 nan 0.000 0.501 220 P HA 0.311 nan 4.420 nan 0.000 0.279 220 P C -2.823 174.446 177.300 -0.051 0.000 1.252 220 P CA -1.670 61.407 63.100 -0.038 0.000 0.811 220 P CB 0.248 31.927 31.700 -0.036 0.000 1.035 221 P HA 0.079 nan 4.420 nan 0.000 0.271 221 P C 0.795 178.049 177.300 -0.078 0.000 1.216 221 P CA 0.831 63.892 63.100 -0.065 0.000 0.776 221 P CB 0.273 31.938 31.700 -0.058 0.000 0.881 222 G N 2.948 111.687 108.800 -0.103 0.000 2.307 222 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.210 222 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.210 222 G C 1.080 175.884 174.900 -0.160 0.000 1.005 222 G CA 0.213 45.241 45.100 -0.120 0.000 0.634 222 G HN 0.618 nan 8.290 nan 0.000 0.496 223 R N 0.651 121.069 120.500 -0.136 0.000 2.435 223 R HA 0.269 4.609 4.340 -0.000 0.000 0.221 223 R C 0.865 177.078 176.300 -0.146 0.000 0.885 223 R CA 0.323 56.335 56.100 -0.146 0.000 1.018 223 R CB 0.155 30.401 30.300 -0.089 0.000 1.259 223 R HN 0.154 nan 8.270 nan 0.000 0.597 224 K N 2.405 122.737 120.400 -0.115 0.000 2.228 224 K HA 0.128 4.448 4.320 -0.000 0.000 0.284 224 K C -0.744 175.786 176.600 -0.117 0.000 1.088 224 K CA -0.155 56.080 56.287 -0.087 0.000 0.941 224 K CB 0.465 32.931 32.500 -0.056 0.000 1.158 224 K HN 0.091 nan 8.250 nan 0.000 0.438 225 V N 0.137 119.963 119.914 -0.147 0.000 3.202 225 V HA 0.867 4.987 4.120 -0.000 0.000 0.306 225 V C 0.284 176.321 176.094 -0.095 0.000 1.283 225 V CA -0.051 62.143 62.300 -0.177 0.000 1.065 225 V CB 0.978 32.570 31.823 -0.386 0.000 1.079 225 V HN 0.888 nan 8.190 nan 0.000 0.448 226 G N 1.107 109.895 108.800 -0.020 0.000 2.498 226 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.251 226 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.251 226 G C -0.725 174.257 174.900 0.137 0.000 1.170 226 G CA 0.344 45.564 45.100 0.199 0.000 0.944 226 G HN 1.216 nan 8.290 nan 0.000 0.567 227 D N 1.694 122.182 120.400 0.146 0.000 2.441 227 D HA 0.416 5.056 4.640 -0.000 0.000 0.221 227 D C 0.771 177.111 176.300 0.066 0.000 1.156 227 D CA 0.006 54.061 54.000 0.091 0.000 0.896 227 D CB 0.261 41.111 40.800 0.084 0.000 1.028 227 D HN 0.515 nan 8.370 nan 0.000 0.509 228 I N 1.460 122.058 120.570 0.047 0.000 2.581 228 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 228 I C 1.258 177.392 176.117 0.027 0.000 1.129 228 I CA -0.177 61.142 61.300 0.030 0.000 1.397 228 I CB 0.352 38.364 38.000 0.019 0.000 1.399 228 I HN 0.417 nan 8.210 nan 0.000 0.537 229 A N 4.636 127.470 122.820 0.024 0.000 2.681 229 A HA -0.211 4.109 4.320 -0.000 0.000 0.304 229 A C 0.920 178.517 177.584 0.022 0.000 1.516 229 A CA 0.837 52.886 52.037 0.021 0.000 0.837 229 A CB -2.103 16.906 19.000 0.015 0.000 0.998 229 A HN 0.950 nan 8.150 nan 0.000 0.466 230 S N -0.958 114.759 115.700 0.028 0.000 2.544 230 S HA 0.262 4.732 4.470 -0.000 0.000 0.290 230 S C 0.835 175.449 174.600 0.022 0.000 1.276 230 S CA 0.403 58.619 58.200 0.028 0.000 1.075 230 S CB 0.848 64.068 63.200 0.034 0.000 0.849 230 S HN 0.536 nan 8.310 nan 0.000 0.494 231 K N 2.289 122.700 120.400 0.019 0.000 2.365 231 K HA 0.071 4.391 4.320 -0.000 0.000 0.197 231 K C 0.779 177.389 176.600 0.015 0.000 1.042 231 K CA 0.528 56.824 56.287 0.015 0.000 0.987 231 K CB -0.101 32.406 32.500 0.013 0.000 0.779 231 K HN 0.893 nan 8.250 nan 0.000 0.484 232 R N -1.031 119.479 120.500 0.018 0.000 2.774 232 R HA 0.231 4.571 4.340 -0.000 0.000 0.279 232 R C -1.272 175.040 176.300 0.020 0.000 1.022 232 R CA -0.908 55.202 56.100 0.017 0.000 0.855 232 R CB 0.710 31.018 30.300 0.014 0.000 1.279 232 R HN -0.030 nan 8.270 nan 0.000 0.485 233 T N -2.324 112.242 114.554 0.020 0.000 2.812 233 T HA 0.818 5.168 4.350 -0.000 0.000 0.294 233 T C 0.611 175.322 174.700 0.018 0.000 1.159 233 T CA -0.250 61.863 62.100 0.022 0.000 1.008 233 T CB 1.363 70.245 68.868 0.025 0.000 1.289 233 T HN 1.704 nan 8.240 nan 0.000 0.514 234 G N 0.894 109.705 108.800 0.019 0.000 2.645 234 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.239 234 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.239 234 G C 0.187 175.097 174.900 0.016 0.000 1.331 234 G CA 0.250 45.359 45.100 0.016 0.000 0.890 234 G HN 0.964 nan 8.290 nan 0.000 0.572 235 R N -0.047 120.461 120.500 0.014 0.000 2.412 235 R HA 0.330 4.670 4.340 -0.000 0.000 0.212 235 R C 1.641 177.947 176.300 0.011 0.000 0.878 235 R CA 0.271 56.379 56.100 0.013 0.000 1.022 235 R CB 0.258 30.566 30.300 0.013 0.000 1.265 235 R HN 1.014 nan 8.270 nan 0.000 0.620 236 G N 1.283 110.088 108.800 0.010 0.000 2.391 236 G HA2 0.338 4.298 3.960 -0.000 0.000 0.234 236 G HA3 0.338 4.298 3.960 -0.000 0.000 0.234 236 G C 0.483 175.388 174.900 0.008 0.000 1.284 236 G CA 0.708 45.813 45.100 0.008 0.000 0.873 236 G HN 0.430 nan 8.290 nan 0.000 0.549 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925