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 3i55_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA 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 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N -0.161 120.333 120.500 -0.010 0.000 2.902 2 R HA 0.645 4.985 4.340 -0.000 0.000 0.258 2 R C -0.083 176.208 176.300 -0.014 0.000 1.071 2 R CA -1.018 55.077 56.100 -0.008 0.000 1.024 2 R CB 1.170 31.470 30.300 0.001 0.000 1.184 2 R HN 0.333 nan 8.270 nan 0.000 0.492 3 R N 1.533 122.024 120.500 -0.016 0.000 2.734 3 R HA 0.131 4.471 4.340 -0.000 0.000 0.266 3 R C 0.609 176.901 176.300 -0.013 0.000 1.044 3 R CA 0.014 56.099 56.100 -0.026 0.000 1.128 3 R CB -0.095 30.184 30.300 -0.035 0.000 1.010 3 R HN 0.620 nan 8.270 nan 0.000 0.461 4 I N -1.528 119.032 120.570 -0.016 0.000 3.078 4 I HA 0.085 4.255 4.170 -0.000 0.000 0.318 4 I C 1.621 177.745 176.117 0.011 0.000 1.016 4 I CA -0.722 60.589 61.300 0.019 0.000 1.130 4 I CB 0.686 38.707 38.000 0.035 0.000 1.397 4 I HN 0.532 nan 8.210 nan 0.000 0.570 5 Q N 1.748 121.575 119.800 0.044 0.000 2.096 5 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 5 Q C 1.928 177.914 176.000 -0.023 0.000 0.982 5 Q CA 2.413 58.247 55.803 0.051 0.000 0.850 5 Q CB -0.532 28.267 28.738 0.102 0.000 0.901 5 Q HN 1.043 nan 8.270 nan 0.000 0.422 6 G N 0.012 108.805 108.800 -0.012 0.000 2.462 6 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 6 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 6 G C 1.143 175.974 174.900 -0.115 0.000 1.121 6 G CA 0.844 45.914 45.100 -0.049 0.000 0.758 6 G HN 0.441 nan 8.290 nan 0.000 0.559 7 Q N -0.671 119.062 119.800 -0.110 0.000 2.163 7 Q HA 0.073 4.413 4.340 -0.000 0.000 0.198 7 Q C 2.818 178.701 176.000 -0.196 0.000 0.954 7 Q CA 0.373 56.101 55.803 -0.124 0.000 0.851 7 Q CB 0.007 28.694 28.738 -0.084 0.000 0.928 7 Q HN 0.208 nan 8.270 nan 0.000 0.459 8 R N 0.913 121.269 120.500 -0.241 0.000 2.081 8 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 8 R C 2.100 177.970 176.300 -0.717 0.000 1.131 8 R CA 1.301 57.191 56.100 -0.351 0.000 0.960 8 R CB -0.233 29.923 30.300 -0.241 0.000 0.856 8 R HN 0.160 nan 8.270 nan 0.000 0.436 9 R N -0.903 119.009 120.500 -0.978 0.000 2.143 9 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 9 R C 2.309 178.327 176.300 -0.470 0.000 1.126 9 R CA 1.802 57.276 56.100 -1.043 0.000 0.927 9 R CB -1.127 28.905 30.300 -0.446 0.000 0.860 9 R HN 0.451 nan 8.270 nan 0.000 0.433 10 G N 1.124 109.760 108.800 -0.272 0.000 2.545 10 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.222 10 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.222 10 G C 1.287 176.110 174.900 -0.128 0.000 1.126 10 G CA 1.093 46.103 45.100 -0.150 0.000 0.754 10 G HN 0.354 nan 8.290 nan 0.000 0.583 11 R N 0.202 120.606 120.500 -0.160 0.000 2.211 11 R HA -0.034 4.306 4.340 -0.000 0.000 0.240 11 R C 1.919 178.186 176.300 -0.055 0.000 1.144 11 R CA 0.597 56.638 56.100 -0.098 0.000 0.992 11 R CB -0.525 29.716 30.300 -0.099 0.000 0.869 11 R HN 0.516 nan 8.270 nan 0.000 0.462 12 G N 1.762 110.529 108.800 -0.055 0.000 2.246 12 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.273 12 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.273 12 G C 0.300 175.240 174.900 0.066 0.000 1.055 12 G CA 0.545 45.657 45.100 0.019 0.000 0.851 12 G HN 0.490 nan 8.290 nan 0.000 0.500 13 T N -2.760 111.869 114.554 0.125 0.000 2.754 13 T HA 0.634 4.984 4.350 -0.000 0.000 0.286 13 T C 1.671 176.460 174.700 0.148 0.000 0.997 13 T CA 0.691 62.873 62.100 0.137 0.000 0.982 13 T CB 1.557 70.532 68.868 0.179 0.000 1.027 13 T HN 0.828 nan 8.240 nan 0.000 0.529 14 S N 0.730 116.476 115.700 0.076 0.000 2.414 14 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 14 S C 2.144 176.753 174.600 0.015 0.000 1.041 14 S CA 2.519 60.734 58.200 0.026 0.000 1.114 14 S CB -1.611 61.586 63.200 -0.004 0.000 1.064 14 S HN 0.885 nan 8.310 nan 0.000 0.420 15 T N 1.285 115.819 114.554 -0.033 0.000 2.731 15 T HA -0.243 4.107 4.350 -0.000 0.000 0.259 15 T C 1.373 175.879 174.700 -0.324 0.000 1.054 15 T CA 2.422 64.395 62.100 -0.213 0.000 1.158 15 T CB -0.810 67.838 68.868 -0.365 0.000 0.847 15 T HN 0.523 nan 8.240 nan 0.000 0.470 16 F N 0.569 120.525 119.950 0.008 0.000 2.416 16 F HA 0.222 4.749 4.527 -0.000 0.000 0.296 16 F C 1.746 177.550 175.800 0.006 0.000 1.099 16 F CA 0.056 58.063 58.000 0.012 0.000 1.427 16 F CB -0.189 38.816 39.000 0.010 0.000 1.079 16 F HN -0.104 nan 8.300 nan 0.000 0.536 17 R N 0.492 121.074 120.500 0.136 0.000 2.801 17 R HA 0.456 4.796 4.340 -0.000 0.000 0.273 17 R C -0.044 176.267 176.300 0.018 0.000 1.080 17 R CA -0.013 56.124 56.100 0.063 0.000 1.197 17 R CB 0.199 30.511 30.300 0.021 0.000 1.109 17 R HN 0.082 nan 8.270 nan 0.000 0.535 18 A N 2.033 124.842 122.820 -0.017 0.000 2.312 18 A HA 0.359 4.679 4.320 -0.000 0.000 0.326 18 A C -2.036 175.439 177.584 -0.181 0.000 1.172 18 A CA -1.729 50.268 52.037 -0.066 0.000 0.821 18 A CB 0.653 19.632 19.000 -0.034 0.000 1.166 18 A HN 0.538 nan 8.150 nan 0.000 0.493 19 P HA 0.020 nan 4.420 nan 0.000 0.238 19 P C 0.630 177.692 177.300 -0.397 0.000 1.649 19 P CA 0.298 63.344 63.100 -0.089 0.000 0.960 19 P CB -0.187 31.512 31.700 -0.002 0.000 1.911 20 S N 1.657 117.092 115.700 -0.442 0.000 2.372 20 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 20 S C 1.832 176.338 174.600 -0.157 0.000 1.044 20 S CA 1.792 59.688 58.200 -0.507 0.000 1.050 20 S CB -1.113 61.969 63.200 -0.198 0.000 0.901 20 S HN 0.634 nan 8.310 nan 0.000 0.447 21 H N 1.488 120.446 119.070 -0.188 0.000 2.492 21 H HA -0.016 4.540 4.556 -0.000 0.000 0.296 21 H C 1.280 176.585 175.328 -0.038 0.000 1.095 21 H CA 1.252 57.251 56.048 -0.082 0.000 1.281 21 H CB -0.499 29.227 29.762 -0.060 0.000 1.374 21 H HN 0.386 nan 8.280 nan 0.000 0.545 22 R N -0.231 120.004 120.500 -0.441 0.000 2.388 22 R HA 0.193 4.533 4.340 -0.000 0.000 0.247 22 R C -0.294 176.087 176.300 0.134 0.000 0.931 22 R CA -0.217 55.722 56.100 -0.269 0.000 1.082 22 R CB 0.349 30.438 30.300 -0.350 0.000 1.135 22 R HN 0.358 nan 8.270 nan 0.000 0.525 23 Y N 0.610 120.860 120.300 -0.083 0.000 2.334 23 Y HA 0.164 4.714 4.550 -0.000 0.000 0.328 23 Y C 1.366 177.234 175.900 -0.053 0.000 1.130 23 Y CA -0.952 57.111 58.100 -0.061 0.000 1.163 23 Y CB 1.655 40.094 38.460 -0.036 0.000 1.207 23 Y HN -0.153 nan 8.280 nan 0.000 0.471 24 K N 2.272 122.704 120.400 0.055 0.000 1.974 24 K HA 0.151 4.471 4.320 -0.000 0.000 0.211 24 K C 0.069 176.676 176.600 0.012 0.000 1.039 24 K CA 0.959 57.249 56.287 0.005 0.000 0.947 24 K CB 0.024 32.494 32.500 -0.051 0.000 0.735 24 K HN 0.640 nan 8.250 nan 0.000 0.441 25 A N 0.761 123.573 122.820 -0.013 0.000 2.594 25 A HA 0.260 4.580 4.320 -0.000 0.000 0.291 25 A C -1.742 175.832 177.584 -0.017 0.000 1.105 25 A CA -0.672 51.362 52.037 -0.005 0.000 0.694 25 A CB 1.597 20.592 19.000 -0.009 0.000 1.291 25 A HN 0.170 nan 8.150 nan 0.000 0.410 26 D N 1.806 122.200 120.400 -0.010 0.000 2.563 26 D HA 0.341 4.981 4.640 -0.000 0.000 0.222 26 D C -0.121 176.152 176.300 -0.044 0.000 1.145 26 D CA -0.079 53.907 54.000 -0.023 0.000 1.001 26 D CB -0.521 40.272 40.800 -0.012 0.000 1.049 26 D HN 0.431 nan 8.370 nan 0.000 0.515 27 L N 2.860 124.047 121.223 -0.060 0.000 2.780 27 L HA -0.008 4.332 4.340 -0.000 0.000 0.275 27 L C 0.774 177.572 176.870 -0.121 0.000 1.153 27 L CA 0.859 55.654 54.840 -0.076 0.000 0.993 27 L CB -0.166 41.843 42.059 -0.084 0.000 1.319 27 L HN 0.240 nan 8.230 nan 0.000 0.479 28 E N 1.829 121.962 120.200 -0.111 0.000 2.393 28 E HA 0.372 4.722 4.350 -0.000 0.000 0.273 28 E C -0.981 175.552 176.600 -0.112 0.000 0.918 28 E CA -1.090 55.213 56.400 -0.163 0.000 0.773 28 E CB 1.738 31.387 29.700 -0.086 0.000 1.275 28 E HN 0.399 nan 8.360 nan 0.000 0.451 29 H N 1.971 121.041 119.070 -0.001 0.000 2.975 29 H HA 0.047 4.603 4.556 -0.000 0.000 0.303 29 H C 0.485 175.798 175.328 -0.025 0.000 1.023 29 H CA 0.263 56.314 56.048 0.004 0.000 1.473 29 H CB 0.357 30.122 29.762 0.006 0.000 1.498 29 H HN 0.318 nan 8.280 nan 0.000 0.549 30 R N 2.554 123.102 120.500 0.081 0.000 2.861 30 R HA 0.006 4.346 4.340 -0.000 0.000 0.268 30 R C -0.448 175.817 176.300 -0.058 0.000 1.027 30 R CA 0.110 56.163 56.100 -0.079 0.000 1.163 30 R CB 0.507 30.629 30.300 -0.296 0.000 1.060 30 R HN 0.590 nan 8.270 nan 0.000 0.483 31 K N 1.260 121.599 120.400 -0.102 0.000 2.164 31 K HA 0.430 4.750 4.320 -0.000 0.000 0.258 31 K C -1.272 175.280 176.600 -0.080 0.000 0.951 31 K CA -0.793 55.454 56.287 -0.067 0.000 0.844 31 K CB 2.294 34.764 32.500 -0.051 0.000 1.099 31 K HN 0.246 nan 8.250 nan 0.000 0.435 32 V N 2.820 122.704 119.914 -0.050 0.000 2.686 32 V HA 0.067 4.187 4.120 -0.000 0.000 0.306 32 V C 0.257 176.336 176.094 -0.025 0.000 1.065 32 V CA -0.759 61.516 62.300 -0.040 0.000 0.894 32 V CB 1.709 33.514 31.823 -0.030 0.000 1.004 32 V HN 0.749 nan 8.190 nan 0.000 0.424 33 E N 1.630 121.817 120.200 -0.022 0.000 2.070 33 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 33 E C 0.685 177.279 176.600 -0.010 0.000 1.004 33 E CA 1.896 58.288 56.400 -0.014 0.000 0.805 33 E CB 0.141 29.834 29.700 -0.012 0.000 0.744 33 E HN 0.808 nan 8.360 nan 0.000 0.451 34 D N -4.527 115.868 120.400 -0.009 0.000 2.943 34 D HA 0.204 4.844 4.640 -0.000 0.000 0.331 34 D C 0.470 176.769 176.300 -0.003 0.000 1.375 34 D CA 0.387 54.383 54.000 -0.005 0.000 0.746 34 D CB 0.002 40.800 40.800 -0.003 0.000 1.322 34 D HN 0.248 nan 8.370 nan 0.000 0.454 35 G N 1.050 109.850 108.800 -0.001 0.000 2.652 35 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.278 35 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.278 35 G C 0.351 175.254 174.900 0.005 0.000 1.263 35 G CA 1.822 46.924 45.100 0.002 0.000 0.966 35 G HN 1.038 nan 8.290 nan 0.000 0.544 36 D N -2.709 117.696 120.400 0.009 0.000 3.681 36 D HA -0.079 4.561 4.640 -0.000 0.000 0.467 36 D C 1.233 177.548 176.300 0.026 0.000 0.526 36 D CA 1.474 55.483 54.000 0.015 0.000 0.914 36 D CB -0.945 39.864 40.800 0.013 0.000 1.556 36 D HN 1.436 nan 8.370 nan 0.000 0.221 37 V N 0.957 120.884 119.914 0.022 0.000 2.359 37 V HA 0.215 4.335 4.120 -0.000 0.000 0.283 37 V C 0.181 176.303 176.094 0.048 0.000 1.732 37 V CA 0.214 62.532 62.300 0.030 0.000 1.675 37 V CB -1.284 30.552 31.823 0.022 0.000 1.395 37 V HN 0.174 nan 8.190 nan 0.000 0.465 38 I N 1.808 122.419 120.570 0.068 0.000 2.534 38 I HA 0.866 5.036 4.170 -0.000 0.000 0.288 38 I C -0.087 176.137 176.117 0.178 0.000 1.077 38 I CA -0.459 60.916 61.300 0.125 0.000 1.051 38 I CB 1.594 39.649 38.000 0.093 0.000 1.234 38 I HN 0.502 nan 8.210 nan 0.000 0.425 39 A N 4.279 127.230 122.820 0.219 0.000 2.530 39 A HA 0.758 5.078 4.320 -0.000 0.000 0.297 39 A C -0.532 177.056 177.584 0.006 0.000 1.059 39 A CA -0.267 51.843 52.037 0.121 0.000 0.782 39 A CB 1.335 20.366 19.000 0.052 0.000 1.301 39 A HN 0.819 nan 8.150 nan 0.000 0.394 40 G N 0.079 108.715 108.800 -0.273 0.000 2.820 40 G HA2 0.730 4.690 3.960 -0.000 0.000 0.291 40 G HA3 0.730 4.690 3.960 -0.000 0.000 0.291 40 G C -0.556 174.169 174.900 -0.291 0.000 1.323 40 G CA -0.515 44.325 45.100 -0.434 0.000 1.055 40 G HN 0.805 nan 8.290 nan 0.000 0.520 41 T N 0.050 114.460 114.554 -0.240 0.000 2.841 41 T HA 0.396 4.746 4.350 -0.000 0.000 0.283 41 T C -0.041 174.569 174.700 -0.149 0.000 1.000 41 T CA -0.311 61.698 62.100 -0.151 0.000 0.977 41 T CB 1.839 70.652 68.868 -0.093 0.000 0.979 41 T HN 0.328 nan 8.240 nan 0.000 0.446 42 V N 4.367 124.213 119.914 -0.112 0.000 2.434 42 V HA 0.005 4.125 4.120 -0.000 0.000 0.281 42 V C 1.275 177.330 176.094 -0.065 0.000 1.005 42 V CA 0.399 62.646 62.300 -0.088 0.000 1.089 42 V CB 0.290 32.076 31.823 -0.061 0.000 0.978 42 V HN 0.857 nan 8.190 nan 0.000 0.474 43 V N 3.127 123.004 119.914 -0.061 0.000 2.575 43 V HA 0.143 4.263 4.120 -0.000 0.000 0.242 43 V C 0.677 176.754 176.094 -0.029 0.000 1.045 43 V CA 1.221 63.496 62.300 -0.042 0.000 1.065 43 V CB 0.090 31.891 31.823 -0.037 0.000 0.717 43 V HN 0.925 nan 8.190 nan 0.000 0.467 44 D N -1.491 118.893 120.400 -0.027 0.000 2.579 44 D HA 0.413 5.053 4.640 -0.000 0.000 0.257 44 D C -1.592 174.699 176.300 -0.016 0.000 1.176 44 D CA -0.373 53.616 54.000 -0.017 0.000 0.914 44 D CB 2.590 43.383 40.800 -0.011 0.000 1.431 44 D HN -0.138 nan 8.370 nan 0.000 0.454 45 I N 2.560 123.124 120.570 -0.009 0.000 2.563 45 I HA 0.200 4.370 4.170 -0.000 0.000 0.276 45 I C 0.119 176.239 176.117 0.005 0.000 1.074 45 I CA -0.294 61.003 61.300 -0.005 0.000 1.124 45 I CB 0.921 38.917 38.000 -0.006 0.000 1.225 45 I HN 0.265 nan 8.210 nan 0.000 0.482 46 E N 2.723 122.926 120.200 0.005 0.000 2.292 46 E HA 0.321 4.671 4.350 -0.000 0.000 0.258 46 E C -0.656 175.969 176.600 0.042 0.000 1.115 46 E CA -0.769 55.644 56.400 0.021 0.000 0.929 46 E CB 1.490 31.192 29.700 0.004 0.000 1.161 46 E HN 0.400 nan 8.360 nan 0.000 0.453 47 H N 0.470 119.518 119.070 -0.036 0.000 2.556 47 H HA 0.190 4.746 4.556 -0.000 0.000 0.310 47 H C -1.411 173.883 175.328 -0.057 0.000 1.057 47 H CA -0.702 55.319 56.048 -0.045 0.000 1.264 47 H CB 0.787 30.524 29.762 -0.042 0.000 1.404 47 H HN 0.272 nan 8.280 nan 0.000 0.462 48 D N 5.721 125.780 120.400 -0.568 0.000 2.313 48 D HA 0.192 4.832 4.640 -0.000 0.000 0.239 48 D C -1.733 174.101 176.300 -0.776 0.000 1.142 48 D CA -2.423 51.262 54.000 -0.526 0.000 0.847 48 D CB 1.760 42.373 40.800 -0.312 0.000 1.082 48 D HN 0.385 nan 8.370 nan 0.000 0.480 49 P HA -0.128 nan 4.420 nan 0.000 0.216 49 P C 0.844 177.872 177.300 -0.453 0.000 1.150 49 P CA 1.222 64.080 63.100 -0.403 0.000 0.837 49 P CB 0.174 31.776 31.700 -0.164 0.000 0.786 50 A N -0.479 121.874 122.820 -0.778 0.000 2.067 50 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 50 A C 1.925 179.277 177.584 -0.386 0.000 1.158 50 A CA 1.260 52.759 52.037 -0.895 0.000 0.661 50 A CB -0.627 17.644 19.000 -1.214 0.000 0.801 50 A HN 0.177 nan 8.150 nan 0.000 0.452 51 R N -2.277 118.045 120.500 -0.297 0.000 2.521 51 R HA 0.276 4.616 4.340 -0.000 0.000 0.289 51 R C 0.534 176.779 176.300 -0.091 0.000 0.936 51 R CA 0.569 56.573 56.100 -0.161 0.000 1.089 51 R CB 0.334 30.549 30.300 -0.141 0.000 1.348 51 R HN 0.239 nan 8.270 nan 0.000 0.536 52 S N -0.049 115.598 115.700 -0.089 0.000 3.257 52 S HA -0.230 4.240 4.470 -0.000 0.000 0.300 52 S C 0.205 174.848 174.600 0.072 0.000 1.275 52 S CA 1.041 59.288 58.200 0.080 0.000 1.023 52 S CB -0.948 62.294 63.200 0.070 0.000 1.180 52 S HN 0.648 nan 8.310 nan 0.000 0.660 53 A N 1.176 123.992 122.820 -0.007 0.000 2.282 53 A HA 0.845 5.165 4.320 -0.000 0.000 0.324 53 A C -2.593 174.993 177.584 0.004 0.000 1.119 53 A CA -1.708 50.330 52.037 0.002 0.000 0.880 53 A CB 0.882 19.867 19.000 -0.025 0.000 1.294 53 A HN 0.193 nan 8.150 nan 0.000 0.493 54 P HA 0.437 nan 4.420 nan 0.000 0.286 54 P C -1.146 176.142 177.300 -0.021 0.000 1.261 54 P CA -0.251 62.854 63.100 0.009 0.000 0.821 54 P CB 1.695 33.404 31.700 0.015 0.000 1.013 55 V N 2.055 121.952 119.914 -0.027 0.000 2.623 55 V HA 0.620 4.740 4.120 -0.000 0.000 0.304 55 V C -0.537 175.545 176.094 -0.021 0.000 1.054 55 V CA -0.830 61.449 62.300 -0.034 0.000 0.882 55 V CB 1.565 33.352 31.823 -0.060 0.000 1.002 55 V HN 0.789 nan 8.190 nan 0.000 0.424 56 A N 5.504 128.316 122.820 -0.015 0.000 2.354 56 A HA 0.856 5.176 4.320 -0.000 0.000 0.269 56 A C 0.348 177.923 177.584 -0.014 0.000 1.109 56 A CA 0.160 52.187 52.037 -0.015 0.000 0.800 56 A CB 1.005 19.994 19.000 -0.018 0.000 1.045 56 A HN 1.835 nan 8.150 nan 0.000 0.489 57 A N 2.617 125.426 122.820 -0.019 0.000 2.260 57 A HA 0.577 4.897 4.320 -0.000 0.000 0.312 57 A C -0.288 177.270 177.584 -0.042 0.000 1.321 57 A CA -0.332 51.696 52.037 -0.015 0.000 0.928 57 A CB 0.095 19.089 19.000 -0.011 0.000 1.158 57 A HN 0.864 nan 8.150 nan 0.000 0.542 58 V N 2.376 122.257 119.914 -0.054 0.000 2.667 58 V HA 0.461 4.581 4.120 -0.000 0.000 0.308 58 V C 0.078 176.060 176.094 -0.186 0.000 1.048 58 V CA -0.552 61.643 62.300 -0.174 0.000 0.928 58 V CB 1.826 33.470 31.823 -0.298 0.000 1.004 58 V HN 0.967 nan 8.190 nan 0.000 0.444 59 E N 2.463 122.501 120.200 -0.269 0.000 2.191 59 E HA 0.524 4.874 4.350 -0.000 0.000 0.263 59 E C -1.547 174.892 176.600 -0.269 0.000 0.881 59 E CA -0.503 55.808 56.400 -0.147 0.000 0.757 59 E CB 1.158 30.821 29.700 -0.062 0.000 1.147 59 E HN 0.462 nan 8.360 nan 0.000 0.414 60 F N 1.995 121.949 119.950 0.005 0.000 2.380 60 F HA 0.217 4.744 4.527 -0.000 0.000 0.321 60 F C 1.704 177.507 175.800 0.005 0.000 1.103 60 F CA -0.352 57.652 58.000 0.006 0.000 1.067 60 F CB 0.819 39.824 39.000 0.008 0.000 1.265 60 F HN 0.613 nan 8.300 nan 0.000 0.517 61 E N 0.360 120.685 120.200 0.208 0.000 2.187 61 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 61 E C 1.172 177.831 176.600 0.098 0.000 1.004 61 E CA 1.659 58.127 56.400 0.115 0.000 0.813 61 E CB -0.174 29.587 29.700 0.102 0.000 0.736 61 E HN 0.591 nan 8.360 nan 0.000 0.468 62 D N -1.221 119.253 120.400 0.123 0.000 2.349 62 D HA 0.007 4.647 4.640 -0.000 0.000 0.215 62 D C 1.188 177.532 176.300 0.072 0.000 1.016 62 D CA 0.818 54.863 54.000 0.075 0.000 0.870 62 D CB 0.529 41.359 40.800 0.049 0.000 0.917 62 D HN 0.247 nan 8.370 nan 0.000 0.524 63 G N 1.157 110.018 108.800 0.101 0.000 2.140 63 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.211 63 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.211 63 G C -0.625 174.330 174.900 0.093 0.000 1.013 63 G CA -0.195 44.953 45.100 0.080 0.000 0.705 63 G HN 0.366 nan 8.290 nan 0.000 0.508 64 D N -0.010 120.481 120.400 0.151 0.000 2.232 64 D HA 0.524 5.164 4.640 -0.000 0.000 0.242 64 D C 0.362 176.804 176.300 0.236 0.000 1.093 64 D CA -0.528 53.562 54.000 0.149 0.000 0.845 64 D CB 0.956 41.805 40.800 0.082 0.000 1.124 64 D HN 0.161 nan 8.370 nan 0.000 0.467 65 R N 3.115 123.702 120.500 0.145 0.000 2.229 65 R HA 0.418 4.758 4.340 -0.000 0.000 0.332 65 R C -0.882 175.495 176.300 0.128 0.000 0.989 65 R CA -0.312 55.865 56.100 0.128 0.000 0.842 65 R CB 0.443 30.784 30.300 0.068 0.000 1.119 65 R HN 0.387 nan 8.270 nan 0.000 0.456 66 R N 3.943 124.546 120.500 0.171 0.000 2.566 66 R HA 0.361 4.701 4.340 -0.000 0.000 0.271 66 R C -0.864 175.507 176.300 0.118 0.000 1.071 66 R CA -0.829 55.355 56.100 0.140 0.000 0.915 66 R CB 1.704 32.101 30.300 0.161 0.000 1.228 66 R HN 0.406 nan 8.270 nan 0.000 0.449 67 L N 3.073 124.333 121.223 0.062 0.000 2.426 67 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 67 L C -0.107 176.789 176.870 0.043 0.000 1.169 67 L CA -0.127 54.733 54.840 0.034 0.000 0.836 67 L CB 0.525 42.586 42.059 0.003 0.000 1.112 67 L HN 0.484 nan 8.230 nan 0.000 0.465 68 I N 2.661 123.251 120.570 0.033 0.000 2.730 68 I HA 0.296 4.466 4.170 -0.000 0.000 0.298 68 I C -0.718 175.405 176.117 0.009 0.000 1.089 68 I CA -0.724 60.600 61.300 0.040 0.000 1.041 68 I CB 1.943 39.991 38.000 0.079 0.000 1.235 68 I HN 0.322 nan 8.210 nan 0.000 0.423 69 L N 7.278 128.500 121.223 -0.001 0.000 2.562 69 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 69 L C -0.018 176.855 176.870 0.006 0.000 1.167 69 L CA 0.239 55.071 54.840 -0.012 0.000 0.917 69 L CB -0.285 41.760 42.059 -0.023 0.000 1.187 69 L HN 0.683 nan 8.230 nan 0.000 0.482 70 A N 8.019 130.837 122.820 -0.003 0.000 2.396 70 A HA 0.613 4.933 4.320 -0.000 0.000 0.279 70 A C -2.359 175.228 177.584 0.005 0.000 1.165 70 A CA -1.101 50.937 52.037 0.001 0.000 0.824 70 A CB -0.551 18.446 19.000 -0.005 0.000 1.100 70 A HN 0.697 nan 8.150 nan 0.000 0.516 71 P HA 0.281 nan 4.420 nan 0.000 0.284 71 P C -0.171 177.133 177.300 0.007 0.000 1.258 71 P CA -0.698 62.410 63.100 0.014 0.000 0.824 71 P CB 0.696 32.409 31.700 0.022 0.000 1.038 72 E N 0.721 120.925 120.200 0.006 0.000 2.467 72 E HA 0.170 4.520 4.350 -0.000 0.000 0.264 72 E C 1.089 177.690 176.600 0.002 0.000 1.020 72 E CA 1.533 57.935 56.400 0.002 0.000 0.945 72 E CB -0.310 29.391 29.700 0.002 0.000 0.942 72 E HN 0.701 nan 8.360 nan 0.000 0.449 73 G N 2.383 111.183 108.800 -0.001 0.000 4.024 73 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.206 73 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.206 73 G C -0.010 174.887 174.900 -0.005 0.000 1.608 73 G CA -0.285 44.813 45.100 -0.003 0.000 1.221 73 G HN 0.765 nan 8.290 nan 0.000 0.623 74 V N 3.425 123.336 119.914 -0.005 0.000 2.915 74 V HA 0.299 4.419 4.120 -0.000 0.000 0.289 74 V C 1.560 177.646 176.094 -0.013 0.000 1.067 74 V CA 1.307 63.601 62.300 -0.010 0.000 1.238 74 V CB -0.508 31.309 31.823 -0.009 0.000 0.809 74 V HN 1.317 nan 8.190 nan 0.000 0.449 75 G N 4.065 112.855 108.800 -0.016 0.000 2.642 75 G HA2 0.618 4.578 3.960 -0.000 0.000 0.291 75 G HA3 0.618 4.578 3.960 -0.000 0.000 0.291 75 G C -0.433 174.454 174.900 -0.022 0.000 1.345 75 G CA -0.822 44.268 45.100 -0.017 0.000 1.043 75 G HN 0.577 nan 8.290 nan 0.000 0.528 76 V N 0.073 119.975 119.914 -0.021 0.000 2.732 76 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 76 V C 1.569 177.647 176.094 -0.027 0.000 1.060 76 V CA 1.243 63.528 62.300 -0.026 0.000 1.038 76 V CB 0.626 32.436 31.823 -0.022 0.000 1.003 76 V HN 1.823 nan 8.190 nan 0.000 0.481 77 G N 3.102 111.883 108.800 -0.033 0.000 2.241 77 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 77 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 77 G C -0.097 174.782 174.900 -0.035 0.000 0.998 77 G CA 0.153 45.234 45.100 -0.031 0.000 0.621 77 G HN 0.729 nan 8.290 nan 0.000 0.519 78 D N 0.767 121.145 120.400 -0.036 0.000 2.357 78 D HA 0.513 5.153 4.640 -0.000 0.000 0.242 78 D C 0.384 176.653 176.300 -0.051 0.000 1.153 78 D CA 0.233 54.212 54.000 -0.036 0.000 0.918 78 D CB 0.865 41.646 40.800 -0.030 0.000 1.181 78 D HN 0.418 nan 8.370 nan 0.000 0.435 79 E N 0.733 120.907 120.200 -0.045 0.000 2.176 79 E HA 0.445 4.795 4.350 -0.000 0.000 0.267 79 E C -1.219 175.354 176.600 -0.046 0.000 0.893 79 E CA -0.610 55.756 56.400 -0.057 0.000 0.761 79 E CB 0.790 30.465 29.700 -0.042 0.000 1.133 79 E HN 0.315 nan 8.360 nan 0.000 0.409 80 L N 2.954 124.139 121.223 -0.064 0.000 2.333 80 L HA 0.487 4.827 4.340 -0.000 0.000 0.269 80 L C -0.214 176.653 176.870 -0.006 0.000 1.010 80 L CA -0.881 53.941 54.840 -0.030 0.000 0.818 80 L CB 1.959 43.999 42.059 -0.031 0.000 1.306 80 L HN 0.513 nan 8.230 nan 0.000 0.430 81 Q N 0.953 120.771 119.800 0.030 0.000 2.387 81 Q HA 0.715 5.055 4.340 -0.000 0.000 0.273 81 Q C -1.470 174.581 176.000 0.085 0.000 1.089 81 Q CA -0.886 54.954 55.803 0.061 0.000 0.824 81 Q CB 3.364 32.125 28.738 0.040 0.000 1.367 81 Q HN 0.295 nan 8.270 nan 0.000 0.443 82 V N 0.802 120.783 119.914 0.112 0.000 2.525 82 V HA 0.899 5.019 4.120 -0.000 0.000 0.299 82 V C -0.090 176.032 176.094 0.047 0.000 1.034 82 V CA -0.257 62.097 62.300 0.090 0.000 0.863 82 V CB 1.484 33.394 31.823 0.145 0.000 0.999 82 V HN 0.959 nan 8.190 nan 0.000 0.423 83 G N 2.677 111.487 108.800 0.017 0.000 2.350 83 G HA2 0.247 4.207 3.960 -0.000 0.000 0.304 83 G HA3 0.247 4.207 3.960 -0.000 0.000 0.304 83 G C -0.072 174.828 174.900 -0.000 0.000 1.421 83 G CA -0.074 45.030 45.100 0.006 0.000 0.934 83 G HN 0.503 nan 8.290 nan 0.000 0.632 84 V N 0.225 120.138 119.914 -0.002 0.000 2.720 84 V HA -0.052 4.068 4.120 -0.000 0.000 0.256 84 V C 2.321 178.417 176.094 0.002 0.000 1.082 84 V CA 2.490 64.790 62.300 -0.001 0.000 1.101 84 V CB -0.084 31.739 31.823 0.000 0.000 0.693 84 V HN 0.689 nan 8.190 nan 0.000 0.479 85 S N -0.273 115.429 115.700 0.005 0.000 2.540 85 S HA 0.440 4.910 4.470 -0.000 0.000 0.218 85 S C 0.999 175.603 174.600 0.008 0.000 0.977 85 S CA 0.213 58.416 58.200 0.005 0.000 0.918 85 S CB 0.164 63.368 63.200 0.006 0.000 0.806 85 S HN 0.524 nan 8.310 nan 0.000 0.496 86 A N 2.506 125.333 122.820 0.011 0.000 2.548 86 A HA 0.148 4.468 4.320 -0.000 0.000 0.247 86 A C 0.482 178.073 177.584 0.011 0.000 1.067 86 A CA -0.128 51.918 52.037 0.015 0.000 0.757 86 A CB -0.120 18.892 19.000 0.018 0.000 0.996 86 A HN 0.514 nan 8.150 nan 0.000 0.504 87 E N 2.021 122.228 120.200 0.011 0.000 2.467 87 E HA 0.013 4.363 4.350 -0.000 0.000 0.264 87 E C -0.439 176.167 176.600 0.009 0.000 1.020 87 E CA -0.021 56.383 56.400 0.008 0.000 0.945 87 E CB 0.228 29.932 29.700 0.007 0.000 0.942 87 E HN 0.571 nan 8.360 nan 0.000 0.449 88 I N 4.023 124.597 120.570 0.007 0.000 2.280 88 I HA 0.132 4.302 4.170 -0.000 0.000 0.287 88 I C 0.146 176.269 176.117 0.009 0.000 1.121 88 I CA -0.091 61.214 61.300 0.009 0.000 1.798 88 I CB -0.597 37.408 38.000 0.008 0.000 1.489 88 I HN 0.356 nan 8.210 nan 0.000 0.805 89 A N 5.402 128.228 122.820 0.010 0.000 2.384 89 A HA 0.794 5.114 4.320 -0.000 0.000 0.312 89 A C -2.669 174.922 177.584 0.011 0.000 1.113 89 A CA -1.868 50.174 52.037 0.009 0.000 0.779 89 A CB 0.955 19.959 19.000 0.005 0.000 1.307 89 A HN 0.137 nan 8.150 nan 0.000 0.436 90 P HA 0.314 nan 4.420 nan 0.000 0.263 90 P C 0.999 178.307 177.300 0.014 0.000 1.195 90 P CA 2.055 65.163 63.100 0.013 0.000 0.762 90 P CB 0.755 32.461 31.700 0.010 0.000 0.799 91 G N 2.781 111.594 108.800 0.021 0.000 2.349 91 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.213 91 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.213 91 G C 0.301 175.222 174.900 0.035 0.000 1.044 91 G CA -0.475 44.640 45.100 0.025 0.000 0.633 91 G HN 0.521 nan 8.290 nan 0.000 0.506 92 N N 1.361 120.078 118.700 0.028 0.000 2.453 92 N HA 0.533 5.273 4.740 -0.000 0.000 0.253 92 N C -0.147 175.382 175.510 0.030 0.000 1.252 92 N CA 1.026 54.095 53.050 0.033 0.000 0.917 92 N CB 0.830 39.331 38.487 0.023 0.000 1.117 92 N HN 0.286 nan 8.380 nan 0.000 0.442 93 T N 1.600 116.169 114.554 0.024 0.000 2.841 93 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 93 T C -0.633 174.038 174.700 -0.048 0.000 1.000 93 T CA -0.723 61.361 62.100 -0.026 0.000 0.977 93 T CB 0.383 69.217 68.868 -0.057 0.000 0.979 93 T HN 0.450 nan 8.240 nan 0.000 0.446 94 L N 0.491 121.673 121.223 -0.069 0.000 2.724 94 L HA 0.692 5.032 4.340 -0.000 0.000 0.258 94 L C -3.050 173.792 176.870 -0.047 0.000 0.967 94 L CA -2.594 52.216 54.840 -0.049 0.000 0.891 94 L CB 1.686 43.737 42.059 -0.013 0.000 1.456 94 L HN 0.305 nan 8.230 nan 0.000 0.416 95 P HA -0.009 nan 4.420 nan 0.000 0.268 95 P C 0.943 178.254 177.300 0.018 0.000 1.189 95 P CA -0.014 63.078 63.100 -0.012 0.000 0.771 95 P CB 1.086 32.788 31.700 0.003 0.000 0.822 96 L N 1.793 123.027 121.223 0.018 0.000 2.043 96 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 96 L C 2.688 179.631 176.870 0.122 0.000 1.075 96 L CA 2.227 57.081 54.840 0.024 0.000 0.752 96 L CB -1.068 40.969 42.059 -0.038 0.000 0.891 96 L HN 0.447 nan 8.230 nan 0.000 0.432 97 A N 0.016 122.948 122.820 0.187 0.000 1.859 97 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 97 A C 2.031 179.749 177.584 0.224 0.000 1.198 97 A CA 1.854 54.151 52.037 0.432 0.000 0.629 97 A CB -0.539 18.579 19.000 0.198 0.000 0.830 97 A HN 0.433 nan 8.150 nan 0.000 0.446 98 E N 0.058 120.315 120.200 0.096 0.000 2.396 98 E HA -0.097 4.253 4.350 -0.000 0.000 0.200 98 E C 0.239 176.866 176.600 0.045 0.000 1.023 98 E CA 0.346 56.768 56.400 0.036 0.000 0.857 98 E CB -0.424 29.289 29.700 0.021 0.000 0.775 98 E HN 0.518 nan 8.360 nan 0.000 0.525 99 I N 3.961 124.595 120.570 0.106 0.000 2.325 99 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 99 I C -2.088 174.111 176.117 0.136 0.000 1.019 99 I CA -2.682 58.678 61.300 0.100 0.000 1.302 99 I CB 0.490 38.543 38.000 0.089 0.000 1.401 99 I HN -0.249 nan 8.210 nan 0.000 0.485 100 P HA 0.084 nan 4.420 nan 0.000 0.268 100 P C -0.173 177.179 177.300 0.086 0.000 1.204 100 P CA -0.146 62.984 63.100 0.050 0.000 0.768 100 P CB 0.665 32.377 31.700 0.019 0.000 0.842 101 E N 1.349 121.616 120.200 0.112 0.000 2.459 101 E HA 0.172 4.522 4.350 -0.000 0.000 0.264 101 E C 1.231 177.863 176.600 0.054 0.000 1.055 101 E CA 0.791 57.256 56.400 0.107 0.000 0.957 101 E CB -0.254 29.514 29.700 0.114 0.000 0.952 101 E HN 0.778 nan 8.360 nan 0.000 0.448 102 G N 0.687 109.510 108.800 0.039 0.000 2.160 102 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 102 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 102 G C -0.096 174.817 174.900 0.021 0.000 1.008 102 G CA 0.205 45.319 45.100 0.024 0.000 0.724 102 G HN 0.311 nan 8.290 nan 0.000 0.514 103 V N 0.549 120.479 119.914 0.026 0.000 2.417 103 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 103 V C -2.021 174.085 176.094 0.021 0.000 1.024 103 V CA -1.961 60.353 62.300 0.023 0.000 0.861 103 V CB 2.182 34.022 31.823 0.029 0.000 0.985 103 V HN 0.061 nan 8.190 nan 0.000 0.436 104 P HA 0.232 nan 4.420 nan 0.000 0.276 104 P C -0.657 176.658 177.300 0.025 0.000 1.264 104 P CA 0.164 63.275 63.100 0.019 0.000 0.769 104 P CB 0.635 32.345 31.700 0.016 0.000 0.840 105 V N 2.108 122.040 119.914 0.030 0.000 2.919 105 V HA 0.834 4.954 4.120 -0.000 0.000 0.316 105 V C -0.023 176.103 176.094 0.054 0.000 1.077 105 V CA -0.953 61.371 62.300 0.041 0.000 0.977 105 V CB 1.514 33.362 31.823 0.041 0.000 1.039 105 V HN 0.698 nan 8.190 nan 0.000 0.441 106 C N 0.729 120.070 119.300 0.069 0.000 3.108 106 C HA 0.826 5.286 4.460 -0.000 0.000 0.321 106 C C 0.120 175.178 174.990 0.112 0.000 1.357 106 C CA -0.507 58.558 59.018 0.079 0.000 1.562 106 C CB 0.720 28.496 27.740 0.058 0.000 2.003 106 C HN 1.490 nan 8.230 nan 0.000 0.460 107 N N -0.301 118.461 118.700 0.104 0.000 2.614 107 N HA -0.139 4.601 4.740 -0.000 0.000 0.276 107 N C -0.781 174.851 175.510 0.204 0.000 1.119 107 N CA 0.612 53.723 53.050 0.102 0.000 0.742 107 N CB -0.774 37.755 38.487 0.070 0.000 0.900 107 N HN 0.785 nan 8.380 nan 0.000 0.549 108 V N 1.829 121.871 119.914 0.213 0.000 2.427 108 V HA 0.275 4.395 4.120 -0.000 0.000 0.286 108 V C 0.921 177.190 176.094 0.292 0.000 1.034 108 V CA -0.727 61.731 62.300 0.264 0.000 0.893 108 V CB 1.566 33.547 31.823 0.264 0.000 0.982 108 V HN 0.339 nan 8.190 nan 0.000 0.452 109 E N 2.006 122.354 120.200 0.246 0.000 2.383 109 E HA 0.158 4.508 4.350 -0.000 0.000 0.264 109 E C 0.708 177.468 176.600 0.267 0.000 1.050 109 E CA -0.023 56.488 56.400 0.185 0.000 0.896 109 E CB 1.196 30.991 29.700 0.158 0.000 0.982 109 E HN 0.677 nan 8.360 nan 0.000 0.424 110 S N 1.312 117.152 115.700 0.232 0.000 2.412 110 S HA -0.031 4.439 4.470 -0.000 0.000 0.223 110 S C 0.799 175.503 174.600 0.172 0.000 1.048 110 S CA 0.142 58.563 58.200 0.369 0.000 0.954 110 S CB 0.359 63.767 63.200 0.346 0.000 0.840 110 S HN 0.386 nan 8.310 nan 0.000 0.503 111 S N 3.236 118.998 115.700 0.104 0.000 2.433 111 S HA 0.503 4.973 4.470 -0.000 0.000 0.310 111 S C -2.913 171.723 174.600 0.060 0.000 1.097 111 S CA -2.050 56.191 58.200 0.068 0.000 1.103 111 S CB 1.292 64.519 63.200 0.045 0.000 0.992 111 S HN 0.250 nan 8.310 nan 0.000 0.469 112 P HA 0.162 nan 4.420 nan 0.000 0.258 112 P C 0.806 178.129 177.300 0.038 0.000 1.187 112 P CA 1.054 64.180 63.100 0.044 0.000 0.767 112 P CB 0.158 31.876 31.700 0.030 0.000 0.770 113 G N 4.083 112.913 108.800 0.049 0.000 2.231 113 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 113 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 113 G C 0.645 175.571 174.900 0.043 0.000 0.996 113 G CA 0.359 45.484 45.100 0.042 0.000 0.645 113 G HN 0.539 nan 8.290 nan 0.000 0.498 114 D N 0.014 120.440 120.400 0.044 0.000 2.178 114 D HA 0.341 4.981 4.640 -0.000 0.000 0.202 114 D C 1.913 178.220 176.300 0.012 0.000 0.974 114 D CA 1.711 55.722 54.000 0.018 0.000 0.841 114 D CB -0.491 40.309 40.800 -0.000 0.000 0.953 114 D HN 1.713 nan 8.370 nan 0.000 0.478 115 G N -1.353 107.485 108.800 0.062 0.000 2.151 115 G HA2 0.313 4.273 3.960 -0.000 0.000 0.156 115 G HA3 0.313 4.273 3.960 -0.000 0.000 0.156 115 G C 0.586 175.376 174.900 -0.183 0.000 1.017 115 G CA -0.004 45.101 45.100 0.009 0.000 0.686 115 G HN 1.310 nan 8.290 nan 0.000 0.503 116 G N -1.116 107.657 108.800 -0.044 0.000 3.055 116 G HA2 0.339 4.299 3.960 -0.000 0.000 0.686 116 G HA3 0.339 4.299 3.960 -0.000 0.000 0.686 116 G C 0.053 174.857 174.900 -0.159 0.000 1.087 116 G CA 0.470 45.502 45.100 -0.113 0.000 0.779 116 G HN 0.777 nan 8.290 nan 0.000 0.599 117 K N 0.624 120.902 120.400 -0.204 0.000 2.868 117 K HA 0.229 4.549 4.320 -0.000 0.000 0.197 117 K C 0.697 176.992 176.600 -0.508 0.000 1.543 117 K CA 0.593 56.594 56.287 -0.478 0.000 1.212 117 K CB 0.255 32.227 32.500 -0.880 0.000 1.840 117 K HN 0.432 nan 8.250 nan 0.000 0.571 118 F N 1.744 121.703 119.950 0.015 0.000 2.377 118 F HA 0.543 5.070 4.527 -0.000 0.000 0.328 118 F C 0.572 176.380 175.800 0.014 0.000 1.094 118 F CA -0.799 57.209 58.000 0.013 0.000 1.093 118 F CB 0.806 39.815 39.000 0.015 0.000 1.214 118 F HN 0.183 nan 8.300 nan 0.000 0.518 119 A N 2.259 125.203 122.820 0.207 0.000 1.815 119 A HA -0.195 4.125 4.320 -0.000 0.000 0.239 119 A C 0.519 178.143 177.584 0.068 0.000 1.327 119 A CA 0.543 52.650 52.037 0.115 0.000 0.710 119 A CB -1.239 17.827 19.000 0.110 0.000 1.192 119 A HN 0.948 nan 8.150 nan 0.000 0.255 120 R N 0.256 120.778 120.500 0.037 0.000 2.526 120 R HA 0.393 4.733 4.340 -0.000 0.000 0.346 120 R C 0.820 177.119 176.300 -0.003 0.000 0.926 120 R CA 0.312 56.415 56.100 0.006 0.000 1.147 120 R CB 0.575 30.861 30.300 -0.024 0.000 1.629 120 R HN 1.270 nan 8.270 nan 0.000 0.516 121 A N 1.268 124.093 122.820 0.009 0.000 2.280 121 A HA 0.419 4.739 4.320 -0.000 0.000 0.268 121 A C 0.233 177.819 177.584 0.003 0.000 1.111 121 A CA -0.180 51.859 52.037 0.004 0.000 0.814 121 A CB 0.386 19.395 19.000 0.015 0.000 1.093 121 A HN 0.148 nan 8.150 nan 0.000 0.498 122 S N -0.061 115.638 115.700 -0.001 0.000 2.546 122 S HA 0.371 4.841 4.470 -0.000 0.000 0.290 122 S C 1.458 176.059 174.600 0.002 0.000 1.262 122 S CA 0.766 58.964 58.200 -0.003 0.000 1.083 122 S CB 0.053 63.249 63.200 -0.006 0.000 0.859 122 S HN 2.122 nan 8.310 nan 0.000 0.495 123 G N 1.725 110.526 108.800 0.002 0.000 2.216 123 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.269 123 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.269 123 G C 0.419 175.325 174.900 0.010 0.000 0.981 123 G CA 0.597 45.700 45.100 0.004 0.000 0.658 123 G HN 1.309 nan 8.290 nan 0.000 0.539 124 V N -1.520 118.403 119.914 0.015 0.000 3.264 124 V HA 0.779 4.899 4.120 -0.000 0.000 0.304 124 V C -0.037 176.073 176.094 0.026 0.000 1.086 124 V CA -0.115 62.198 62.300 0.021 0.000 1.090 124 V CB 1.581 33.421 31.823 0.029 0.000 1.112 124 V HN 1.576 nan 8.190 nan 0.000 0.472 125 N N -0.132 118.585 118.700 0.029 0.000 2.928 125 N HA 0.651 5.391 4.740 -0.000 0.000 0.247 125 N C -0.944 174.583 175.510 0.028 0.000 1.141 125 N CA -0.056 53.012 53.050 0.031 0.000 0.977 125 N CB 1.272 39.773 38.487 0.023 0.000 1.663 125 N HN 1.188 nan 8.380 nan 0.000 0.509 126 A N 0.630 123.470 122.820 0.033 0.000 2.252 126 A HA 0.745 5.065 4.320 -0.000 0.000 0.305 126 A C -0.502 177.087 177.584 0.010 0.000 1.097 126 A CA -0.263 51.785 52.037 0.019 0.000 0.849 126 A CB 0.952 19.967 19.000 0.025 0.000 1.142 126 A HN 0.727 nan 8.150 nan 0.000 0.499 127 Q N -0.274 119.523 119.800 -0.005 0.000 2.292 127 Q HA 0.531 4.871 4.340 -0.000 0.000 0.270 127 Q C -1.555 174.435 176.000 -0.017 0.000 1.024 127 Q CA -0.439 55.361 55.803 -0.005 0.000 0.768 127 Q CB 1.567 30.302 28.738 -0.006 0.000 1.250 127 Q HN 0.683 nan 8.270 nan 0.000 0.447 128 L N 5.209 126.426 121.223 -0.010 0.000 2.319 128 L HA 0.372 4.712 4.340 -0.000 0.000 0.280 128 L C -0.902 175.957 176.870 -0.018 0.000 1.099 128 L CA 0.612 55.436 54.840 -0.027 0.000 0.828 128 L CB 0.268 42.320 42.059 -0.012 0.000 1.150 128 L HN 0.958 nan 8.230 nan 0.000 0.442 129 L N 2.136 123.336 121.223 -0.038 0.000 3.087 129 L HA 0.306 4.646 4.340 -0.000 0.000 0.169 129 L C 0.479 177.344 176.870 -0.008 0.000 1.276 129 L CA -0.113 54.717 54.840 -0.017 0.000 0.865 129 L CB -0.241 41.805 42.059 -0.023 0.000 1.368 129 L HN 0.467 nan 8.230 nan 0.000 0.548 130 T N -0.384 114.149 114.554 -0.035 0.000 2.882 130 T HA 0.336 4.686 4.350 -0.000 0.000 0.287 130 T C -0.973 173.691 174.700 -0.059 0.000 0.992 130 T CA -0.071 62.019 62.100 -0.016 0.000 1.076 130 T CB 1.011 69.868 68.868 -0.019 0.000 0.961 130 T HN 0.107 nan 8.240 nan 0.000 0.490 131 H N 0.786 119.852 119.070 -0.006 0.000 2.569 131 H HA 0.610 5.166 4.556 -0.000 0.000 0.357 131 H C -0.493 174.833 175.328 -0.004 0.000 1.153 131 H CA -0.400 55.645 56.048 -0.005 0.000 1.193 131 H CB 1.581 31.340 29.762 -0.004 0.000 1.602 131 H HN 0.614 nan 8.280 nan 0.000 0.523 132 D N -0.251 120.253 120.400 0.173 0.000 2.768 132 D HA 0.201 4.841 4.640 -0.000 0.000 0.327 132 D C 0.019 176.379 176.300 0.101 0.000 1.302 132 D CA -0.597 53.462 54.000 0.098 0.000 0.897 132 D CB 1.341 42.166 40.800 0.041 0.000 1.420 132 D HN 0.535 nan 8.370 nan 0.000 0.494 133 R N -0.074 120.460 120.500 0.057 0.000 2.317 133 R HA 0.308 4.648 4.340 -0.000 0.000 0.208 133 R C 0.699 177.019 176.300 0.034 0.000 0.914 133 R CA 0.226 56.353 56.100 0.045 0.000 1.060 133 R CB 0.301 30.617 30.300 0.028 0.000 1.015 133 R HN 0.292 nan 8.270 nan 0.000 0.498 134 N N -0.338 118.379 118.700 0.028 0.000 3.170 134 N HA 0.020 4.760 4.740 -0.000 0.000 0.235 134 N C 0.103 175.615 175.510 0.004 0.000 1.037 134 N CA 0.148 53.206 53.050 0.015 0.000 1.160 134 N CB 0.177 38.670 38.487 0.010 0.000 1.606 134 N HN -0.101 nan 8.380 nan 0.000 0.580 135 V N 0.763 120.674 119.914 -0.005 0.000 2.732 135 V HA 0.770 4.890 4.120 -0.000 0.000 0.310 135 V C -1.203 174.852 176.094 -0.065 0.000 1.053 135 V CA -0.593 61.690 62.300 -0.029 0.000 0.957 135 V CB 1.497 33.303 31.823 -0.027 0.000 1.018 135 V HN 0.374 nan 8.190 nan 0.000 0.452 136 A N 5.786 128.544 122.820 -0.104 0.000 2.893 136 A HA 0.614 4.934 4.320 -0.000 0.000 0.333 136 A C -0.546 176.948 177.584 -0.150 0.000 1.152 136 A CA -0.413 51.506 52.037 -0.198 0.000 0.782 136 A CB 0.535 19.375 19.000 -0.268 0.000 1.108 136 A HN 0.910 nan 8.150 nan 0.000 0.469 137 V N 1.851 121.694 119.914 -0.117 0.000 2.644 137 V HA 0.101 4.221 4.120 -0.000 0.000 0.305 137 V C 0.258 176.293 176.094 -0.099 0.000 1.053 137 V CA 0.674 62.918 62.300 -0.093 0.000 1.186 137 V CB 0.830 32.614 31.823 -0.066 0.000 0.895 137 V HN 0.520 nan 8.190 nan 0.000 0.490 138 V N 5.472 125.326 119.914 -0.100 0.000 2.588 138 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 138 V C -0.063 175.975 176.094 -0.093 0.000 1.042 138 V CA -1.094 61.151 62.300 -0.093 0.000 0.877 138 V CB 1.941 33.704 31.823 -0.101 0.000 0.996 138 V HN 0.836 nan 8.190 nan 0.000 0.425 139 K N 4.665 125.026 120.400 -0.066 0.000 2.253 139 K HA 0.598 4.918 4.320 -0.000 0.000 0.277 139 K C -0.777 175.790 176.600 -0.054 0.000 1.053 139 K CA -0.463 55.789 56.287 -0.058 0.000 0.892 139 K CB 0.667 33.146 32.500 -0.035 0.000 1.102 139 K HN 0.585 nan 8.250 nan 0.000 0.469 140 L N 6.197 127.376 121.223 -0.073 0.000 2.439 140 L HA 0.263 4.603 4.340 -0.000 0.000 0.261 140 L C -1.069 175.792 176.870 -0.015 0.000 1.153 140 L CA -1.963 52.845 54.840 -0.053 0.000 0.808 140 L CB 0.676 42.675 42.059 -0.100 0.000 1.126 140 L HN 0.599 nan 8.230 nan 0.000 0.460 141 P HA -0.196 nan 4.420 nan 0.000 0.219 141 P C 1.102 178.412 177.300 0.016 0.000 1.144 141 P CA 1.420 64.531 63.100 0.020 0.000 0.806 141 P CB 0.049 31.770 31.700 0.036 0.000 0.771 142 S N -2.005 113.703 115.700 0.014 0.000 2.562 142 S HA 0.269 4.739 4.470 -0.000 0.000 0.221 142 S C 1.636 176.237 174.600 0.002 0.000 0.975 142 S CA 0.493 58.700 58.200 0.013 0.000 0.918 142 S CB -1.038 62.172 63.200 0.016 0.000 0.772 142 S HN 0.328 nan 8.310 nan 0.000 0.531 143 G N 1.040 109.836 108.800 -0.007 0.000 2.132 143 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.234 143 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.234 143 G C -0.257 174.630 174.900 -0.021 0.000 0.989 143 G CA 0.186 45.280 45.100 -0.011 0.000 0.676 143 G HN 0.751 nan 8.290 nan 0.000 0.522 144 E N 0.087 120.267 120.200 -0.034 0.000 2.242 144 E HA 0.598 4.948 4.350 -0.000 0.000 0.275 144 E C 0.597 177.157 176.600 -0.066 0.000 1.002 144 E CA -1.123 55.249 56.400 -0.046 0.000 0.841 144 E CB 0.323 29.991 29.700 -0.052 0.000 1.109 144 E HN 0.072 nan 8.360 nan 0.000 0.394 145 M N 3.871 123.434 119.600 -0.061 0.000 2.261 145 M HA 0.210 4.690 4.480 -0.000 0.000 0.349 145 M C -0.559 175.686 176.300 -0.091 0.000 1.305 145 M CA -0.463 54.796 55.300 -0.068 0.000 1.240 145 M CB -0.101 32.471 32.600 -0.048 0.000 1.394 145 M HN 0.244 nan 8.290 nan 0.000 0.438 146 K N 3.914 124.235 120.400 -0.131 0.000 2.268 146 K HA 0.311 4.631 4.320 -0.000 0.000 0.276 146 K C -0.430 176.089 176.600 -0.135 0.000 1.080 146 K CA -0.164 56.021 56.287 -0.170 0.000 0.910 146 K CB 0.569 32.881 32.500 -0.312 0.000 1.163 146 K HN 0.436 nan 8.250 nan 0.000 0.465 147 R N 4.177 124.619 120.500 -0.096 0.000 2.401 147 R HA 0.274 4.614 4.340 -0.000 0.000 0.299 147 R C -0.337 175.921 176.300 -0.070 0.000 1.064 147 R CA -0.096 55.959 56.100 -0.074 0.000 1.000 147 R CB 0.341 30.611 30.300 -0.050 0.000 0.973 147 R HN 0.436 nan 8.270 nan 0.000 0.438 148 L N 1.763 122.945 121.223 -0.068 0.000 2.401 148 L HA 0.231 4.571 4.340 -0.000 0.000 0.266 148 L C -0.455 176.396 176.870 -0.032 0.000 0.991 148 L CA -1.201 53.613 54.840 -0.043 0.000 0.818 148 L CB 2.354 44.387 42.059 -0.043 0.000 1.321 148 L HN 0.543 nan 8.230 nan 0.000 0.413 149 D N 4.680 125.077 120.400 -0.006 0.000 2.389 149 D HA 0.027 4.667 4.640 -0.000 0.000 0.263 149 D C -1.306 174.993 176.300 -0.003 0.000 1.255 149 D CA -1.138 52.862 54.000 0.001 0.000 0.914 149 D CB 1.033 41.842 40.800 0.015 0.000 1.116 149 D HN 0.211 nan 8.370 nan 0.000 0.502 150 P HA -0.233 nan 4.420 nan 0.000 0.223 150 P C 0.897 178.208 177.300 0.017 0.000 1.140 150 P CA 0.841 63.939 63.100 -0.004 0.000 0.783 150 P CB 0.398 32.114 31.700 0.026 0.000 0.759 151 Q N -0.674 119.136 119.800 0.016 0.000 2.432 151 Q HA 0.045 4.385 4.340 -0.000 0.000 0.205 151 Q C 0.271 176.280 176.000 0.014 0.000 0.945 151 Q CA 0.127 55.940 55.803 0.016 0.000 0.924 151 Q CB -0.967 27.781 28.738 0.016 0.000 1.016 151 Q HN 0.186 nan 8.270 nan 0.000 0.503 152 C N 2.528 121.840 119.300 0.021 0.000 2.651 152 C HA 0.247 4.707 4.460 -0.000 0.000 0.410 152 C C 0.520 175.518 174.990 0.012 0.000 1.372 152 C CA -0.529 58.511 59.018 0.036 0.000 1.707 152 C CB -0.792 26.986 27.740 0.063 0.000 2.501 152 C HN 0.353 nan 8.230 nan 0.000 0.598 153 R N 2.113 122.600 120.500 -0.020 0.000 2.582 153 R HA 0.621 4.961 4.340 -0.000 0.000 0.271 153 R C 0.042 176.272 176.300 -0.117 0.000 1.078 153 R CA -0.027 55.998 56.100 -0.126 0.000 1.127 153 R CB 0.627 30.756 30.300 -0.286 0.000 1.038 153 R HN 0.860 nan 8.270 nan 0.000 0.500 154 A N 0.934 123.674 122.820 -0.134 0.000 2.602 154 A HA 0.557 4.877 4.320 -0.000 0.000 0.290 154 A C -0.953 176.622 177.584 -0.016 0.000 1.114 154 A CA -0.668 51.363 52.037 -0.011 0.000 0.683 154 A CB 2.078 21.103 19.000 0.042 0.000 1.281 154 A HN 0.542 nan 8.150 nan 0.000 0.416 155 T N 0.923 115.524 114.554 0.078 0.000 2.925 155 T HA 0.596 4.946 4.350 -0.000 0.000 0.285 155 T C -0.236 174.497 174.700 0.054 0.000 1.021 155 T CA -0.102 62.043 62.100 0.074 0.000 1.042 155 T CB 0.783 69.726 68.868 0.126 0.000 1.037 155 T HN 0.426 nan 8.240 nan 0.000 0.481 156 I N 2.300 122.895 120.570 0.041 0.000 2.331 156 I HA 0.583 4.753 4.170 -0.000 0.000 0.292 156 I C 0.877 177.012 176.117 0.030 0.000 0.998 156 I CA 0.182 61.501 61.300 0.032 0.000 1.267 156 I CB 0.796 38.811 38.000 0.025 0.000 1.386 156 I HN 0.910 nan 8.210 nan 0.000 0.476 157 G N 4.228 113.045 108.800 0.028 0.000 2.555 157 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 157 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 157 G C -0.788 174.127 174.900 0.025 0.000 1.275 157 G CA -0.617 44.496 45.100 0.023 0.000 0.871 157 G HN 0.792 nan 8.290 nan 0.000 0.603 158 V N -1.186 118.739 119.914 0.019 0.000 2.834 158 V HA 0.736 4.855 4.120 -0.000 0.000 0.301 158 V C 1.163 177.267 176.094 0.018 0.000 1.066 158 V CA -0.621 61.690 62.300 0.019 0.000 1.052 158 V CB 1.476 33.307 31.823 0.014 0.000 1.021 158 V HN 1.425 nan 8.190 nan 0.000 0.480 159 V N 4.331 124.257 119.914 0.018 0.000 2.493 159 V HA 0.380 4.500 4.120 -0.000 0.000 0.292 159 V C 1.278 177.376 176.094 0.006 0.000 1.016 159 V CA 0.520 62.828 62.300 0.013 0.000 1.097 159 V CB -0.209 31.621 31.823 0.012 0.000 0.947 159 V HN 1.383 nan 8.190 nan 0.000 0.479 160 A N 4.368 127.190 122.820 0.004 0.000 2.521 160 A HA 0.463 4.783 4.320 -0.000 0.000 0.237 160 A C 1.630 179.213 177.584 -0.002 0.000 1.087 160 A CA 0.554 52.591 52.037 0.000 0.000 0.777 160 A CB -0.447 18.553 19.000 -0.000 0.000 1.035 160 A HN 2.304 nan 8.150 nan 0.000 0.510 161 G N -0.681 108.117 108.800 -0.003 0.000 2.157 161 G HA2 0.088 4.048 3.960 -0.000 0.000 0.248 161 G HA3 0.088 4.048 3.960 -0.000 0.000 0.248 161 G C 1.044 175.938 174.900 -0.010 0.000 0.979 161 G CA 0.523 45.619 45.100 -0.006 0.000 0.650 161 G HN 2.131 nan 8.290 nan 0.000 0.529 162 G N -1.099 107.696 108.800 -0.008 0.000 2.720 162 G HA2 0.454 4.414 3.960 -0.000 0.000 0.237 162 G HA3 0.454 4.414 3.960 -0.000 0.000 0.237 162 G C 1.651 176.541 174.900 -0.017 0.000 1.239 162 G CA 1.614 46.709 45.100 -0.009 0.000 0.847 162 G HN 1.942 nan 8.290 nan 0.000 0.593 163 G N 0.039 108.829 108.800 -0.017 0.000 2.184 163 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 163 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 163 G C 1.472 176.348 174.900 -0.041 0.000 0.975 163 G CA 1.113 46.198 45.100 -0.025 0.000 0.642 163 G HN 0.917 nan 8.290 nan 0.000 0.536 164 R N 0.225 120.698 120.500 -0.045 0.000 2.139 164 R HA -0.104 4.236 4.340 -0.000 0.000 0.243 164 R C 2.196 178.436 176.300 -0.101 0.000 1.145 164 R CA 2.155 58.211 56.100 -0.073 0.000 0.976 164 R CB -0.602 29.661 30.300 -0.062 0.000 0.866 164 R HN 0.403 nan 8.270 nan 0.000 0.449 165 T N 0.929 115.443 114.554 -0.068 0.000 3.072 165 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 165 T C 0.637 175.300 174.700 -0.062 0.000 1.127 165 T CA 0.992 63.054 62.100 -0.063 0.000 1.107 165 T CB -0.067 68.790 68.868 -0.018 0.000 0.910 165 T HN 0.346 nan 8.240 nan 0.000 0.513 166 D N 0.908 121.272 120.400 -0.060 0.000 2.347 166 D HA 0.042 4.682 4.640 -0.000 0.000 0.213 166 D C 0.811 177.075 176.300 -0.059 0.000 0.985 166 D CA 0.592 54.565 54.000 -0.046 0.000 0.879 166 D CB 0.314 41.094 40.800 -0.034 0.000 0.919 166 D HN 0.351 nan 8.370 nan 0.000 0.526 167 K N 2.184 122.525 120.400 -0.099 0.000 2.307 167 K HA 0.256 4.576 4.320 -0.000 0.000 0.263 167 K C -2.490 174.016 176.600 -0.156 0.000 0.973 167 K CA -1.676 54.546 56.287 -0.107 0.000 0.846 167 K CB 1.857 34.287 32.500 -0.117 0.000 1.100 167 K HN -0.185 nan 8.250 nan 0.000 0.438 168 P HA 0.006 nan 4.420 nan 0.000 0.271 168 P C 0.177 177.453 177.300 -0.040 0.000 1.216 168 P CA -0.077 63.002 63.100 -0.034 0.000 0.776 168 P CB 0.465 32.186 31.700 0.034 0.000 0.881 169 F N 1.533 121.492 119.950 0.015 0.000 2.250 169 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 169 F C 2.283 178.098 175.800 0.025 0.000 1.077 169 F CA 1.236 59.244 58.000 0.014 0.000 1.348 169 F CB -0.416 38.590 39.000 0.010 0.000 1.040 169 F HN 0.101 nan 8.300 nan 0.000 0.509 170 V N -1.632 118.403 119.914 0.201 0.000 0.429 170 V HA -0.425 3.695 4.120 -0.000 0.000 0.092 170 V C 0.287 176.460 176.094 0.131 0.000 2.611 170 V CA 2.328 64.705 62.300 0.129 0.000 3.746 170 V CB -1.494 30.381 31.823 0.086 0.000 1.016 170 V HN 0.531 nan 8.190 nan 0.000 1.067 171 K N -0.952 119.543 120.400 0.157 0.000 2.508 171 K HA 0.889 5.209 4.320 -0.000 0.000 0.260 171 K C 0.589 177.269 176.600 0.134 0.000 0.949 171 K CA -0.163 56.201 56.287 0.128 0.000 0.834 171 K CB 2.335 34.897 32.500 0.103 0.000 1.365 171 K HN 0.350 nan 8.250 nan 0.000 0.437 172 A N 2.264 125.165 122.820 0.135 0.000 1.892 172 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 172 A C 2.084 179.743 177.584 0.124 0.000 1.188 172 A CA 2.439 54.594 52.037 0.197 0.000 0.631 172 A CB -1.702 17.447 19.000 0.248 0.000 0.822 172 A HN 1.016 nan 8.150 nan 0.000 0.447 173 G N 0.322 109.178 108.800 0.094 0.000 2.624 173 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.221 173 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.221 173 G C 1.400 176.354 174.900 0.090 0.000 1.169 173 G CA 1.419 46.548 45.100 0.048 0.000 0.771 173 G HN 0.599 nan 8.290 nan 0.000 0.598 174 N N 0.553 119.358 118.700 0.177 0.000 2.120 174 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 174 N C 2.109 177.676 175.510 0.096 0.000 1.024 174 N CA 0.984 54.186 53.050 0.252 0.000 0.852 174 N CB -0.346 38.321 38.487 0.299 0.000 1.003 174 N HN 0.150 nan 8.380 nan 0.000 0.424 175 K N 1.122 121.419 120.400 -0.172 0.000 2.032 175 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 175 K C 2.003 178.105 176.600 -0.831 0.000 1.048 175 K CA 1.260 57.097 56.287 -0.749 0.000 0.927 175 K CB -0.782 31.184 32.500 -0.889 0.000 0.712 175 K HN 0.377 nan 8.250 nan 0.000 0.441 176 H N 0.322 118.923 119.070 -0.782 0.000 2.289 176 H HA -0.174 4.382 4.556 -0.000 0.000 0.294 176 H C 2.014 177.101 175.328 -0.402 0.000 1.095 176 H CA 2.452 58.138 56.048 -0.603 0.000 1.256 176 H CB -0.171 29.399 29.762 -0.320 0.000 1.359 176 H HN 0.343 nan 8.280 nan 0.000 0.487 177 H N 0.233 119.152 119.070 -0.251 0.000 2.353 177 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 177 H C 2.381 177.589 175.328 -0.199 0.000 1.090 177 H CA 1.526 57.444 56.048 -0.216 0.000 1.327 177 H CB -0.251 29.501 29.762 -0.016 0.000 1.383 177 H HN 0.460 nan 8.280 nan 0.000 0.508 178 K N 0.359 120.728 120.400 -0.052 0.000 2.002 178 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 178 K C 2.214 178.733 176.600 -0.136 0.000 1.048 178 K CA 1.391 57.655 56.287 -0.038 0.000 0.930 178 K CB -0.019 32.503 32.500 0.037 0.000 0.714 178 K HN -0.021 nan 8.250 nan 0.000 0.438 179 M N 1.698 121.108 119.600 -0.316 0.000 2.106 179 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 179 M C 1.943 178.132 176.300 -0.184 0.000 1.068 179 M CA 1.690 56.809 55.300 -0.301 0.000 1.100 179 M CB -0.265 32.022 32.600 -0.521 0.000 1.351 179 M HN 0.072 nan 8.290 nan 0.000 0.404 180 K N -0.538 119.710 120.400 -0.252 0.000 2.442 180 K HA -0.059 4.261 4.320 -0.000 0.000 0.199 180 K C 0.159 176.731 176.600 -0.047 0.000 1.044 180 K CA 1.190 57.371 56.287 -0.176 0.000 0.941 180 K CB -0.069 32.267 32.500 -0.274 0.000 0.759 180 K HN 0.357 nan 8.250 nan 0.000 0.472 181 A N 0.996 123.811 122.820 -0.009 0.000 2.985 181 A HA 0.333 4.653 4.320 -0.000 0.000 0.303 181 A C -0.770 176.901 177.584 0.146 0.000 1.048 181 A CA -0.702 51.389 52.037 0.091 0.000 1.016 181 A CB 0.272 19.331 19.000 0.098 0.000 1.118 181 A HN 0.031 nan 8.150 nan 0.000 0.529 182 R N -1.285 119.277 120.500 0.103 0.000 2.692 182 R HA 0.338 4.678 4.340 -0.000 0.000 0.269 182 R C 0.056 176.406 176.300 0.083 0.000 1.030 182 R CA -0.295 55.881 56.100 0.126 0.000 0.882 182 R CB 1.187 31.520 30.300 0.057 0.000 1.250 182 R HN 0.339 nan 8.270 nan 0.000 0.465 183 G N 1.189 110.049 108.800 0.100 0.000 3.197 183 G HA2 0.270 4.230 3.960 -0.000 0.000 0.257 183 G HA3 0.270 4.230 3.960 -0.000 0.000 0.257 183 G C -0.607 174.342 174.900 0.083 0.000 0.835 183 G CA 0.346 45.493 45.100 0.077 0.000 2.001 183 G HN 0.319 nan 8.290 nan 0.000 0.625 184 T N -0.067 114.520 114.554 0.056 0.000 2.952 184 T HA 0.393 4.743 4.350 -0.000 0.000 0.305 184 T C -0.418 174.303 174.700 0.036 0.000 1.064 184 T CA -0.889 61.253 62.100 0.070 0.000 1.008 184 T CB 2.501 71.409 68.868 0.068 0.000 1.078 184 T HN 0.319 nan 8.240 nan 0.000 0.459 185 K N 1.421 121.832 120.400 0.019 0.000 2.185 185 K HA 0.590 4.910 4.320 -0.000 0.000 0.271 185 K C -1.521 175.167 176.600 0.146 0.000 1.013 185 K CA -0.512 55.736 56.287 -0.066 0.000 0.943 185 K CB 0.749 33.094 32.500 -0.257 0.000 0.998 185 K HN 0.694 nan 8.250 nan 0.000 0.468 186 W N 4.960 126.198 121.300 -0.103 0.000 3.248 186 W HA 0.374 5.034 4.660 -0.000 0.000 0.311 186 W C -2.230 174.259 176.519 -0.050 0.000 1.258 186 W CA -1.164 56.141 57.345 -0.066 0.000 1.191 186 W CB 1.003 30.422 29.460 -0.068 0.000 1.389 186 W HN 0.691 nan 8.180 nan 0.000 0.561 187 P HA 0.334 nan 4.420 nan 0.000 0.318 187 P C -1.115 175.750 177.300 -0.724 0.000 1.309 187 P CA -0.123 61.971 63.100 -1.677 0.000 0.736 187 P CB 0.735 31.487 31.700 -1.580 0.000 1.440 188 N N -0.681 117.676 118.700 -0.571 0.000 2.443 188 N HA 0.300 5.040 4.740 -0.000 0.000 0.269 188 N C -0.860 174.533 175.510 -0.194 0.000 0.985 188 N CA -0.343 52.560 53.050 -0.246 0.000 0.921 188 N CB 1.681 40.100 38.487 -0.115 0.000 1.195 188 N HN 0.062 nan 8.380 nan 0.000 0.492 189 V N 2.927 122.749 119.914 -0.153 0.000 2.439 189 V HA 0.302 4.422 4.120 -0.000 0.000 0.282 189 V C 0.849 176.875 176.094 -0.112 0.000 1.039 189 V CA -0.675 61.549 62.300 -0.127 0.000 0.913 189 V CB 0.996 32.752 31.823 -0.112 0.000 0.983 189 V HN 0.459 nan 8.190 nan 0.000 0.460 190 R N 2.939 123.384 120.500 -0.092 0.000 2.537 190 R HA 0.215 4.555 4.340 -0.000 0.000 0.280 190 R C 1.595 177.821 176.300 -0.123 0.000 1.058 190 R CA 0.682 56.736 56.100 -0.078 0.000 1.057 190 R CB 0.462 30.741 30.300 -0.036 0.000 0.973 190 R HN 0.945 nan 8.270 nan 0.000 0.438 191 G N 1.485 110.166 108.800 -0.198 0.000 2.440 191 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 191 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 191 G C 1.047 175.943 174.900 -0.006 0.000 1.154 191 G CA 0.729 45.559 45.100 -0.450 0.000 0.767 191 G HN 0.426 nan 8.290 nan 0.000 0.552 192 V N 1.103 121.079 119.914 0.102 0.000 3.078 192 V HA 0.100 4.220 4.120 -0.000 0.000 0.265 192 V C 2.743 178.855 176.094 0.029 0.000 1.122 192 V CA 1.323 63.673 62.300 0.084 0.000 1.141 192 V CB -0.344 31.488 31.823 0.015 0.000 0.735 192 V HN 0.458 nan 8.190 nan 0.000 0.498 193 A N -0.793 122.028 122.820 0.001 0.000 2.307 193 A HA 0.410 4.730 4.320 -0.000 0.000 0.218 193 A C 0.938 178.518 177.584 -0.007 0.000 1.228 193 A CA 0.181 52.212 52.037 -0.010 0.000 0.857 193 A CB -0.234 18.748 19.000 -0.029 0.000 0.897 193 A HN 0.483 nan 8.150 nan 0.000 0.495 194 M N -0.389 119.217 119.600 0.009 0.000 2.753 194 M HA 0.330 4.810 4.480 -0.000 0.000 0.299 194 M C -0.528 175.796 176.300 0.040 0.000 1.219 194 M CA -0.884 54.427 55.300 0.020 0.000 0.900 194 M CB 0.593 33.206 32.600 0.022 0.000 1.628 194 M HN 0.042 nan 8.290 nan 0.000 0.502 195 N N 0.377 119.098 118.700 0.035 0.000 2.530 195 N HA 0.236 4.976 4.740 -0.000 0.000 0.277 195 N C 0.606 176.142 175.510 0.044 0.000 1.168 195 N CA 0.068 53.137 53.050 0.032 0.000 0.979 195 N CB 1.450 39.950 38.487 0.021 0.000 1.141 195 N HN 0.793 nan 8.380 nan 0.000 0.459 196 A N 1.835 124.676 122.820 0.034 0.000 1.903 196 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 196 A C 2.075 179.672 177.584 0.022 0.000 1.191 196 A CA 1.832 53.887 52.037 0.030 0.000 0.638 196 A CB -0.865 18.145 19.000 0.017 0.000 0.823 196 A HN 0.521 nan 8.150 nan 0.000 0.451 197 V N 0.092 120.016 119.914 0.017 0.000 2.688 197 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 197 V C 1.384 177.487 176.094 0.016 0.000 1.084 197 V CA 2.668 64.974 62.300 0.010 0.000 1.103 197 V CB -0.578 31.250 31.823 0.008 0.000 0.688 197 V HN 0.574 nan 8.190 nan 0.000 0.480 198 D N -1.816 118.606 120.400 0.037 0.000 2.366 198 D HA 0.162 4.802 4.640 -0.000 0.000 0.205 198 D C 0.335 176.702 176.300 0.110 0.000 1.022 198 D CA 0.456 54.489 54.000 0.056 0.000 0.868 198 D CB 0.457 41.289 40.800 0.054 0.000 0.953 198 D HN 0.719 nan 8.370 nan 0.000 0.514 199 H N -1.718 117.335 119.070 -0.030 0.000 3.140 199 H HA 0.167 4.723 4.556 -0.000 0.000 0.336 199 H C -2.316 172.975 175.328 -0.062 0.000 1.142 199 H CA -0.846 55.165 56.048 -0.061 0.000 1.308 199 H CB 1.782 31.514 29.762 -0.050 0.000 1.970 199 H HN -0.331 nan 8.280 nan 0.000 0.521 200 P HA -0.196 nan 4.420 nan 0.000 0.219 200 P C 0.573 177.830 177.300 -0.071 0.000 1.151 200 P CA 1.725 64.561 63.100 -0.440 0.000 0.850 200 P CB 0.019 31.290 31.700 -0.716 0.000 0.784 201 F N -2.056 117.871 119.950 -0.039 0.000 2.727 201 F HA 0.233 4.760 4.527 -0.000 0.000 0.302 201 F C 1.769 177.618 175.800 0.082 0.000 1.097 201 F CA -0.885 57.177 58.000 0.104 0.000 1.330 201 F CB 0.090 39.234 39.000 0.241 0.000 1.084 201 F HN -0.116 nan 8.300 nan 0.000 0.578 202 G N 0.323 109.281 108.800 0.264 0.000 2.599 202 G HA2 0.467 4.427 3.960 -0.000 0.000 0.264 202 G HA3 0.467 4.427 3.960 -0.000 0.000 0.264 202 G C 0.306 175.239 174.900 0.055 0.000 1.200 202 G CA 0.428 45.611 45.100 0.138 0.000 0.896 202 G HN 0.464 nan 8.290 nan 0.000 0.536 203 G N -1.283 107.535 108.800 0.031 0.000 2.482 203 G HA2 0.510 4.470 3.960 -0.000 0.000 0.214 203 G HA3 0.510 4.470 3.960 -0.000 0.000 0.214 203 G C 0.733 175.633 174.900 -0.001 0.000 1.271 203 G CA 0.516 45.623 45.100 0.013 0.000 0.944 203 G HN 2.874 nan 8.290 nan 0.000 0.568 204 G N -1.762 107.044 108.800 0.010 0.000 2.901 204 G HA2 0.400 4.360 3.960 -0.000 0.000 0.654 204 G HA3 0.400 4.360 3.960 -0.000 0.000 0.654 204 G C 1.221 176.158 174.900 0.061 0.000 1.550 204 G CA 0.922 46.050 45.100 0.045 0.000 0.978 204 G HN 2.464 nan 8.290 nan 0.000 0.566 205 G N -0.031 108.820 108.800 0.086 0.000 3.314 205 G HA2 0.565 4.525 3.960 -0.000 0.000 0.238 205 G HA3 0.565 4.525 3.960 -0.000 0.000 0.238 205 G C 0.586 175.527 174.900 0.068 0.000 1.184 205 G CA 0.971 46.107 45.100 0.061 0.000 0.806 205 G HN 1.446 nan 8.290 nan 0.000 0.536 206 R N -1.452 119.113 120.500 0.109 0.000 2.824 206 R HA 0.196 4.536 4.340 -0.000 0.000 0.267 206 R C -1.613 174.795 176.300 0.180 0.000 1.035 206 R CA -0.877 55.291 56.100 0.113 0.000 0.887 206 R CB 0.500 30.853 30.300 0.088 0.000 1.262 206 R HN 0.047 nan 8.270 nan 0.000 0.487 207 Q N 1.717 121.585 119.800 0.113 0.000 2.313 207 Q HA 0.263 4.603 4.340 -0.000 0.000 0.266 207 Q C -0.969 175.129 176.000 0.163 0.000 0.989 207 Q CA 0.520 56.372 55.803 0.082 0.000 0.890 207 Q CB 0.578 29.338 28.738 0.036 0.000 1.200 207 Q HN 0.784 nan 8.270 nan 0.000 0.396 208 H N -0.494 118.547 119.070 -0.049 0.000 2.949 208 H HA 0.183 4.739 4.556 -0.000 0.000 0.284 208 H C -3.102 172.146 175.328 -0.133 0.000 1.178 208 H CA -1.538 54.456 56.048 -0.091 0.000 1.688 208 H CB 0.024 29.747 29.762 -0.065 0.000 2.133 208 H HN 0.355 nan 8.280 nan 0.000 0.480 209 P HA 0.181 nan 4.420 nan 0.000 0.271 209 P C 0.617 177.727 177.300 -0.316 0.000 1.216 209 P CA 0.169 62.941 63.100 -0.546 0.000 0.776 209 P CB 1.230 32.254 31.700 -1.127 0.000 0.881 210 G N 2.041 110.712 108.800 -0.214 0.000 3.518 210 G HA2 0.108 4.068 3.960 -0.000 0.000 0.273 210 G HA3 0.108 4.068 3.960 -0.000 0.000 0.273 210 G C 0.352 175.263 174.900 0.018 0.000 1.199 210 G CA -0.045 45.016 45.100 -0.066 0.000 0.899 210 G HN 0.385 nan 8.290 nan 0.000 0.533 211 K N 0.008 120.412 120.400 0.007 0.000 2.555 211 K HA 0.353 4.673 4.320 -0.000 0.000 0.279 211 K C -2.895 173.725 176.600 0.034 0.000 0.986 211 K CA -1.432 54.889 56.287 0.056 0.000 0.880 211 K CB 2.878 35.459 32.500 0.135 0.000 1.474 211 K HN -0.105 nan 8.250 nan 0.000 0.433 212 P HA 0.192 nan 4.420 nan 0.000 0.276 212 P C -0.238 177.116 177.300 0.090 0.000 1.230 212 P CA -0.154 62.971 63.100 0.041 0.000 0.776 212 P CB 0.941 32.666 31.700 0.040 0.000 0.888 213 K N 0.581 121.027 120.400 0.077 0.000 2.217 213 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 213 K C 0.639 177.340 176.600 0.169 0.000 1.051 213 K CA 0.725 57.124 56.287 0.188 0.000 0.952 213 K CB -0.099 32.478 32.500 0.127 0.000 0.736 213 K HN 0.385 nan 8.250 nan 0.000 0.453 214 S N 1.859 117.618 115.700 0.098 0.000 2.429 214 S HA 0.080 4.550 4.470 -0.000 0.000 0.292 214 S C -0.139 174.500 174.600 0.064 0.000 1.183 214 S CA -0.332 57.913 58.200 0.074 0.000 1.088 214 S CB -0.037 63.193 63.200 0.050 0.000 1.018 214 S HN 0.125 nan 8.310 nan 0.000 0.511 215 I N 3.231 123.836 120.570 0.058 0.000 2.488 215 I HA 0.350 4.520 4.170 -0.000 0.000 0.299 215 I C 0.473 176.603 176.117 0.022 0.000 0.984 215 I CA -0.141 61.180 61.300 0.036 0.000 1.250 215 I CB 1.602 39.614 38.000 0.019 0.000 1.389 215 I HN 0.493 nan 8.210 nan 0.000 0.488 216 S N 5.842 121.551 115.700 0.014 0.000 2.549 216 S HA 0.100 4.570 4.470 -0.000 0.000 0.286 216 S C 1.453 176.056 174.600 0.005 0.000 1.314 216 S CA -0.128 58.078 58.200 0.009 0.000 1.062 216 S CB 0.405 63.609 63.200 0.006 0.000 0.865 216 S HN 0.718 nan 8.310 nan 0.000 0.498 217 R N 3.113 123.616 120.500 0.006 0.000 2.117 217 R HA -0.086 4.254 4.340 -0.000 0.000 0.243 217 R C 1.365 177.665 176.300 -0.001 0.000 1.143 217 R CA 1.501 57.604 56.100 0.004 0.000 0.968 217 R CB -0.877 29.427 30.300 0.006 0.000 0.863 217 R HN 0.720 nan 8.270 nan 0.000 0.444 218 N N 0.800 119.499 118.700 -0.002 0.000 2.573 218 N HA -0.050 4.690 4.740 -0.000 0.000 0.187 218 N C 0.434 175.938 175.510 -0.010 0.000 1.107 218 N CA 0.499 53.545 53.050 -0.005 0.000 0.918 218 N CB -0.123 38.362 38.487 -0.004 0.000 0.966 218 N HN 0.124 nan 8.380 nan 0.000 0.448 219 A N 2.828 125.640 122.820 -0.012 0.000 2.586 219 A HA 0.092 4.412 4.320 -0.000 0.000 0.231 219 A C -1.853 175.716 177.584 -0.026 0.000 1.055 219 A CA -0.427 51.597 52.037 -0.021 0.000 0.756 219 A CB -0.233 18.751 19.000 -0.026 0.000 0.988 219 A HN 0.086 nan 8.150 nan 0.000 0.509 220 P HA 0.349 nan 4.420 nan 0.000 0.284 220 P C -2.861 174.412 177.300 -0.044 0.000 1.258 220 P CA -1.899 61.180 63.100 -0.034 0.000 0.824 220 P CB 0.693 32.373 31.700 -0.033 0.000 1.038 221 P HA 0.005 nan 4.420 nan 0.000 0.265 221 P C 0.839 178.103 177.300 -0.061 0.000 1.193 221 P CA 1.118 64.188 63.100 -0.049 0.000 0.765 221 P CB 0.080 31.754 31.700 -0.044 0.000 0.823 222 G N 3.198 111.953 108.800 -0.075 0.000 2.259 222 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 222 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 222 G C 1.108 175.929 174.900 -0.132 0.000 1.001 222 G CA 0.265 45.309 45.100 -0.092 0.000 0.627 222 G HN 0.628 nan 8.290 nan 0.000 0.501 223 R N 0.713 121.143 120.500 -0.118 0.000 2.369 223 R HA 0.278 4.618 4.340 -0.000 0.000 0.210 223 R C 1.019 177.234 176.300 -0.143 0.000 0.881 223 R CA 0.403 56.418 56.100 -0.140 0.000 1.031 223 R CB 0.120 30.364 30.300 -0.093 0.000 1.184 223 R HN 0.157 nan 8.270 nan 0.000 0.581 224 K N 2.312 122.649 120.400 -0.104 0.000 2.127 224 K HA 0.122 4.442 4.320 -0.000 0.000 0.261 224 K C -0.833 175.712 176.600 -0.092 0.000 1.129 224 K CA -0.214 56.026 56.287 -0.079 0.000 0.993 224 K CB 0.374 32.847 32.500 -0.045 0.000 1.410 224 K HN 0.075 nan 8.250 nan 0.000 0.380 225 V N -0.114 119.717 119.914 -0.138 0.000 3.160 225 V HA 0.872 4.992 4.120 -0.000 0.000 0.310 225 V C 0.423 176.475 176.094 -0.070 0.000 1.181 225 V CA -0.064 62.151 62.300 -0.142 0.000 1.047 225 V CB 1.017 32.654 31.823 -0.310 0.000 1.068 225 V HN 0.828 nan 8.190 nan 0.000 0.441 226 G N 1.293 110.124 108.800 0.051 0.000 2.509 226 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.256 226 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.256 226 G C -0.647 174.338 174.900 0.142 0.000 1.152 226 G CA 0.363 45.600 45.100 0.229 0.000 0.951 226 G HN 1.153 nan 8.290 nan 0.000 0.559 227 D N 1.839 122.323 120.400 0.141 0.000 2.422 227 D HA 0.413 5.053 4.640 -0.000 0.000 0.227 227 D C 0.749 177.088 176.300 0.065 0.000 1.190 227 D CA 0.015 54.069 54.000 0.091 0.000 0.905 227 D CB 0.276 41.126 40.800 0.083 0.000 1.034 227 D HN 0.509 nan 8.370 nan 0.000 0.507 228 I N 1.509 122.108 120.570 0.049 0.000 2.581 228 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 228 I C 1.214 177.349 176.117 0.030 0.000 1.129 228 I CA -0.203 61.116 61.300 0.033 0.000 1.397 228 I CB 0.293 38.309 38.000 0.026 0.000 1.399 228 I HN 0.422 nan 8.210 nan 0.000 0.537 229 A N 4.645 127.481 122.820 0.026 0.000 2.665 229 A HA -0.205 4.115 4.320 -0.000 0.000 0.301 229 A C 0.910 178.509 177.584 0.025 0.000 1.509 229 A CA 0.819 52.869 52.037 0.023 0.000 0.789 229 A CB -2.110 16.901 19.000 0.018 0.000 1.024 229 A HN 0.940 nan 8.150 nan 0.000 0.460 230 S N -0.997 114.721 115.700 0.031 0.000 2.546 230 S HA 0.274 4.744 4.470 -0.000 0.000 0.290 230 S C 0.758 175.373 174.600 0.025 0.000 1.290 230 S CA 0.391 58.610 58.200 0.031 0.000 1.069 230 S CB 0.872 64.094 63.200 0.036 0.000 0.846 230 S HN 0.519 nan 8.310 nan 0.000 0.495 231 K N 2.160 122.574 120.400 0.022 0.000 2.459 231 K HA 0.074 4.394 4.320 -0.000 0.000 0.193 231 K C 0.746 177.357 176.600 0.018 0.000 1.030 231 K CA 0.404 56.702 56.287 0.018 0.000 1.026 231 K CB -0.165 32.345 32.500 0.016 0.000 0.809 231 K HN 0.893 nan 8.250 nan 0.000 0.504 232 R N -1.859 118.654 120.500 0.021 0.000 3.214 232 R HA 0.109 4.449 4.340 -0.000 0.000 0.283 232 R C -1.256 175.058 176.300 0.023 0.000 0.945 232 R CA -0.756 55.356 56.100 0.020 0.000 0.817 232 R CB 0.224 30.535 30.300 0.017 0.000 1.393 232 R HN 0.006 nan 8.270 nan 0.000 0.523 233 T N -2.591 111.976 114.554 0.022 0.000 2.647 233 T HA 0.806 5.156 4.350 -0.000 0.000 0.295 233 T C 0.577 175.289 174.700 0.020 0.000 1.126 233 T CA -0.320 61.794 62.100 0.023 0.000 1.040 233 T CB 0.972 69.855 68.868 0.026 0.000 1.472 233 T HN 1.927 nan 8.240 nan 0.000 0.500 234 G N 0.238 109.049 108.800 0.020 0.000 2.860 234 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.553 234 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.553 234 G C 0.199 175.109 174.900 0.017 0.000 1.439 234 G CA 0.248 45.358 45.100 0.017 0.000 0.879 234 G HN 0.921 nan 8.290 nan 0.000 0.545 235 R N 0.310 120.819 120.500 0.015 0.000 2.072 235 R HA 0.267 4.607 4.340 -0.000 0.000 0.214 235 R C 2.045 178.353 176.300 0.013 0.000 1.168 235 R CA 0.608 56.717 56.100 0.015 0.000 1.020 235 R CB -0.462 29.847 30.300 0.015 0.000 0.914 235 R HN 0.855 nan 8.270 nan 0.000 0.449 236 G N 0.078 108.885 108.800 0.011 0.000 2.588 236 G HA2 0.406 4.366 3.960 -0.000 0.000 0.278 236 G HA3 0.406 4.366 3.960 -0.000 0.000 0.278 236 G C 0.097 175.003 174.900 0.009 0.000 1.307 236 G CA 0.186 45.292 45.100 0.010 0.000 1.016 236 G HN 0.487 nan 8.290 nan 0.000 0.503 237 G N 0.000 108.805 108.800 0.008 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 45.105 45.100 0.008 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925