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 3ccj_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 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 R N -0.359 120.135 120.500 -0.009 0.000 2.531 2 R HA 0.580 4.920 4.340 -0.000 0.000 0.260 2 R C 0.489 176.780 176.300 -0.014 0.000 1.144 2 R CA -0.691 55.405 56.100 -0.007 0.000 1.171 2 R CB 0.593 30.894 30.300 0.002 0.000 1.199 2 R HN 0.367 nan 8.270 nan 0.000 0.594 3 R N 1.220 121.712 120.500 -0.014 0.000 2.539 3 R HA 0.190 4.530 4.340 -0.000 0.000 0.275 3 R C 0.516 176.808 176.300 -0.013 0.000 1.077 3 R CA -0.313 55.773 56.100 -0.024 0.000 1.097 3 R CB 0.272 30.555 30.300 -0.028 0.000 1.018 3 R HN 0.552 nan 8.270 nan 0.000 0.483 4 I N -1.103 119.454 120.570 -0.023 0.000 3.079 4 I HA 0.012 4.182 4.170 -0.000 0.000 0.295 4 I C 1.601 177.718 176.117 0.001 0.000 1.094 4 I CA -0.506 60.800 61.300 0.011 0.000 1.295 4 I CB 0.666 38.674 38.000 0.012 0.000 1.443 4 I HN 0.646 nan 8.210 nan 0.000 0.607 5 Q N 2.724 122.541 119.800 0.029 0.000 2.014 5 Q HA -0.171 4.169 4.340 -0.000 0.000 0.207 5 Q C 1.948 177.897 176.000 -0.085 0.000 0.993 5 Q CA 2.659 58.474 55.803 0.020 0.000 0.850 5 Q CB -0.729 28.048 28.738 0.065 0.000 0.916 5 Q HN 1.049 nan 8.270 nan 0.000 0.417 6 G N -0.045 108.712 108.800 -0.072 0.000 2.499 6 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.221 6 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.221 6 G C 1.158 175.953 174.900 -0.176 0.000 1.109 6 G CA 0.952 45.976 45.100 -0.127 0.000 0.749 6 G HN 0.471 nan 8.290 nan 0.000 0.568 7 Q N -0.476 119.238 119.800 -0.143 0.000 2.096 7 Q HA 0.007 4.347 4.340 -0.000 0.000 0.197 7 Q C 2.859 178.745 176.000 -0.189 0.000 0.964 7 Q CA 0.680 56.402 55.803 -0.134 0.000 0.838 7 Q CB -0.077 28.609 28.738 -0.087 0.000 0.906 7 Q HN 0.261 nan 8.270 nan 0.000 0.444 8 R N 0.816 121.180 120.500 -0.226 0.000 2.120 8 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 8 R C 2.145 178.088 176.300 -0.595 0.000 1.123 8 R CA 1.123 57.062 56.100 -0.268 0.000 0.975 8 R CB -0.274 29.954 30.300 -0.121 0.000 0.866 8 R HN 0.176 nan 8.270 nan 0.000 0.446 9 R N -0.732 119.201 120.500 -0.945 0.000 2.097 9 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 9 R C 2.330 178.372 176.300 -0.430 0.000 1.135 9 R CA 1.732 57.187 56.100 -1.077 0.000 0.934 9 R CB -0.987 28.924 30.300 -0.649 0.000 0.846 9 R HN 0.433 nan 8.270 nan 0.000 0.431 10 G N 0.979 109.622 108.800 -0.262 0.000 2.517 10 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.222 10 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.222 10 G C 1.259 176.105 174.900 -0.091 0.000 1.109 10 G CA 0.628 45.647 45.100 -0.134 0.000 0.746 10 G HN 0.333 nan 8.290 nan 0.000 0.576 11 R N 0.068 120.506 120.500 -0.103 0.000 2.249 11 R HA 0.030 4.370 4.340 -0.000 0.000 0.230 11 R C 1.883 178.184 176.300 0.002 0.000 1.121 11 R CA 0.493 56.570 56.100 -0.040 0.000 0.997 11 R CB -0.332 29.953 30.300 -0.024 0.000 0.867 11 R HN 0.418 nan 8.270 nan 0.000 0.465 12 G N 1.944 110.753 108.800 0.015 0.000 2.246 12 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 12 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 12 G C 0.294 175.250 174.900 0.094 0.000 1.055 12 G CA 0.581 45.715 45.100 0.057 0.000 0.851 12 G HN 0.482 nan 8.290 nan 0.000 0.500 13 T N -3.002 111.653 114.554 0.169 0.000 2.788 13 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 13 T C 1.581 176.353 174.700 0.119 0.000 1.007 13 T CA 0.682 62.873 62.100 0.152 0.000 1.005 13 T CB 1.692 70.677 68.868 0.194 0.000 1.012 13 T HN 0.527 nan 8.240 nan 0.000 0.530 14 S N 0.713 116.439 115.700 0.044 0.000 2.369 14 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 14 S C 2.177 176.748 174.600 -0.047 0.000 1.043 14 S CA 2.322 60.521 58.200 -0.003 0.000 1.074 14 S CB -1.392 61.796 63.200 -0.021 0.000 0.962 14 S HN 0.893 nan 8.310 nan 0.000 0.433 15 T N 0.913 115.387 114.554 -0.134 0.000 2.680 15 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 15 T C 1.225 175.658 174.700 -0.445 0.000 1.033 15 T CA 1.957 63.841 62.100 -0.359 0.000 1.152 15 T CB -0.512 67.989 68.868 -0.612 0.000 0.859 15 T HN 0.525 nan 8.240 nan 0.000 0.452 16 F N 0.347 120.300 119.950 0.005 0.000 2.776 16 F HA 0.307 4.834 4.527 -0.000 0.000 0.300 16 F C 1.481 177.282 175.800 0.001 0.000 1.116 16 F CA -0.337 57.667 58.000 0.007 0.000 1.375 16 F CB 0.029 39.032 39.000 0.006 0.000 1.109 16 F HN -0.189 nan 8.300 nan 0.000 0.585 17 R N 0.602 121.168 120.500 0.110 0.000 2.543 17 R HA 0.634 4.974 4.340 -0.000 0.000 0.268 17 R C -0.055 176.248 176.300 0.005 0.000 1.067 17 R CA -0.471 55.662 56.100 0.055 0.000 1.142 17 R CB 0.734 31.050 30.300 0.028 0.000 1.110 17 R HN 0.063 nan 8.270 nan 0.000 0.549 18 A N 2.386 125.184 122.820 -0.037 0.000 2.309 18 A HA 0.329 4.649 4.320 -0.000 0.000 0.298 18 A C -1.946 175.488 177.584 -0.250 0.000 1.165 18 A CA -1.545 50.414 52.037 -0.129 0.000 0.821 18 A CB 0.388 19.305 19.000 -0.139 0.000 1.102 18 A HN 0.541 nan 8.150 nan 0.000 0.500 19 P HA 0.046 nan 4.420 nan 0.000 0.249 19 P C 0.699 177.632 177.300 -0.611 0.000 1.686 19 P CA 0.164 63.090 63.100 -0.291 0.000 0.873 19 P CB -0.116 31.463 31.700 -0.201 0.000 1.828 20 S N 1.496 116.856 115.700 -0.567 0.000 2.393 20 S HA -0.232 4.238 4.470 -0.000 0.000 0.234 20 S C 1.849 176.341 174.600 -0.179 0.000 1.064 20 S CA 1.906 59.814 58.200 -0.487 0.000 1.088 20 S CB -1.127 61.960 63.200 -0.189 0.000 0.939 20 S HN 0.630 nan 8.310 nan 0.000 0.448 21 H N 1.072 120.058 119.070 -0.139 0.000 2.489 21 H HA 0.022 4.577 4.556 -0.000 0.000 0.295 21 H C 1.501 176.829 175.328 0.001 0.000 1.082 21 H CA 1.239 57.258 56.048 -0.048 0.000 1.295 21 H CB -0.440 29.298 29.762 -0.040 0.000 1.380 21 H HN 0.383 nan 8.280 nan 0.000 0.548 22 R N -0.214 119.975 120.500 -0.518 0.000 2.317 22 R HA 0.162 4.502 4.340 -0.000 0.000 0.208 22 R C -0.180 176.200 176.300 0.133 0.000 0.914 22 R CA -0.217 55.736 56.100 -0.245 0.000 1.060 22 R CB 0.264 30.372 30.300 -0.321 0.000 1.015 22 R HN 0.358 nan 8.270 nan 0.000 0.498 23 Y N 0.765 120.991 120.300 -0.123 0.000 2.299 23 Y HA 0.061 4.611 4.550 -0.000 0.000 0.326 23 Y C 1.489 177.351 175.900 -0.064 0.000 1.164 23 Y CA -0.751 57.299 58.100 -0.084 0.000 1.234 23 Y CB 1.554 39.977 38.460 -0.062 0.000 1.219 23 Y HN -0.146 nan 8.280 nan 0.000 0.497 24 K N 2.333 122.742 120.400 0.015 0.000 1.975 24 K HA 0.100 4.420 4.320 -0.000 0.000 0.217 24 K C -0.130 176.468 176.600 -0.002 0.000 1.037 24 K CA 1.214 57.487 56.287 -0.023 0.000 0.971 24 K CB -0.074 32.371 32.500 -0.092 0.000 0.749 24 K HN 0.707 nan 8.250 nan 0.000 0.444 25 A N 0.177 122.981 122.820 -0.027 0.000 2.587 25 A HA 0.241 4.561 4.320 -0.000 0.000 0.293 25 A C -1.711 175.863 177.584 -0.016 0.000 1.087 25 A CA -0.704 51.328 52.037 -0.009 0.000 0.692 25 A CB 1.434 20.428 19.000 -0.011 0.000 1.291 25 A HN 0.338 nan 8.150 nan 0.000 0.407 26 D N 2.099 122.497 120.400 -0.003 0.000 2.402 26 D HA 0.265 4.905 4.640 -0.000 0.000 0.235 26 D C -0.382 175.901 176.300 -0.029 0.000 1.226 26 D CA 0.170 54.163 54.000 -0.012 0.000 0.918 26 D CB 0.140 40.938 40.800 -0.002 0.000 1.043 26 D HN 0.451 nan 8.370 nan 0.000 0.506 27 L N 3.777 124.972 121.223 -0.048 0.000 2.530 27 L HA 0.101 4.441 4.340 -0.000 0.000 0.273 27 L C 0.876 177.685 176.870 -0.102 0.000 1.141 27 L CA 0.633 55.437 54.840 -0.061 0.000 0.905 27 L CB 0.231 42.248 42.059 -0.069 0.000 1.202 27 L HN 0.283 nan 8.230 nan 0.000 0.473 28 E N 1.299 121.440 120.200 -0.099 0.000 2.458 28 E HA 0.436 4.786 4.350 -0.000 0.000 0.278 28 E C -1.181 175.348 176.600 -0.119 0.000 1.004 28 E CA -1.069 55.226 56.400 -0.174 0.000 0.823 28 E CB 1.641 31.286 29.700 -0.092 0.000 1.396 28 E HN 0.422 nan 8.360 nan 0.000 0.463 29 H N 0.791 119.867 119.070 0.010 0.000 2.505 29 H HA 0.318 4.874 4.556 -0.000 0.000 0.355 29 H C -0.078 175.239 175.328 -0.018 0.000 1.179 29 H CA -0.091 55.961 56.048 0.007 0.000 1.343 29 H CB 0.842 30.604 29.762 0.000 0.000 1.501 29 H HN 0.267 nan 8.280 nan 0.000 0.569 30 R N 0.722 121.272 120.500 0.083 0.000 2.546 30 R HA 0.242 4.582 4.340 -0.000 0.000 0.266 30 R C -0.480 175.783 176.300 -0.061 0.000 1.086 30 R CA -0.632 55.434 56.100 -0.057 0.000 1.160 30 R CB 0.682 30.814 30.300 -0.280 0.000 1.138 30 R HN 0.539 nan 8.270 nan 0.000 0.567 31 K N 1.449 121.799 120.400 -0.084 0.000 2.316 31 K HA 0.302 4.622 4.320 -0.000 0.000 0.267 31 K C -1.305 175.244 176.600 -0.084 0.000 1.025 31 K CA -0.496 55.754 56.287 -0.063 0.000 0.896 31 K CB 1.959 34.438 32.500 -0.035 0.000 1.124 31 K HN 0.198 nan 8.250 nan 0.000 0.451 32 V N 3.413 123.281 119.914 -0.077 0.000 2.417 32 V HA 0.092 4.212 4.120 -0.000 0.000 0.291 32 V C 0.726 176.792 176.094 -0.046 0.000 1.024 32 V CA -0.663 61.593 62.300 -0.073 0.000 0.861 32 V CB 1.456 33.230 31.823 -0.083 0.000 0.985 32 V HN 0.703 nan 8.190 nan 0.000 0.436 33 E N 2.496 122.674 120.200 -0.037 0.000 1.995 33 E HA -0.113 4.237 4.350 -0.000 0.000 0.207 33 E C 0.484 177.071 176.600 -0.023 0.000 1.016 33 E CA 1.740 58.124 56.400 -0.025 0.000 0.865 33 E CB 0.041 29.728 29.700 -0.021 0.000 0.797 33 E HN 0.845 nan 8.360 nan 0.000 0.491 34 D N -2.589 117.798 120.400 -0.022 0.000 2.491 34 D HA 0.390 5.030 4.640 -0.000 0.000 0.232 34 D C -0.139 176.150 176.300 -0.018 0.000 1.334 34 D CA 0.533 54.522 54.000 -0.019 0.000 0.909 34 D CB 0.365 41.156 40.800 -0.014 0.000 1.513 34 D HN 0.220 nan 8.370 nan 0.000 0.514 35 G N 2.421 111.209 108.800 -0.020 0.000 4.195 35 G HA2 0.107 4.067 3.960 -0.000 0.000 0.150 35 G HA3 0.107 4.067 3.960 -0.000 0.000 0.150 35 G C 0.684 175.573 174.900 -0.018 0.000 1.058 35 G CA 0.603 45.693 45.100 -0.017 0.000 0.859 35 G HN 0.530 nan 8.290 nan 0.000 0.547 36 D N -0.500 119.884 120.400 -0.025 0.000 2.978 36 D HA -0.242 4.398 4.640 -0.000 0.000 0.205 36 D C 1.240 177.528 176.300 -0.020 0.000 1.093 36 D CA 1.558 55.542 54.000 -0.026 0.000 1.006 36 D CB -1.614 39.175 40.800 -0.019 0.000 1.116 36 D HN 1.182 nan 8.370 nan 0.000 0.419 37 V N -1.002 118.902 119.914 -0.017 0.000 2.031 37 V HA 0.327 4.447 4.120 -0.000 0.000 0.269 37 V C 0.458 176.548 176.094 -0.008 0.000 1.799 37 V CA -0.081 62.214 62.300 -0.008 0.000 1.717 37 V CB -0.713 31.107 31.823 -0.005 0.000 1.518 37 V HN 0.250 nan 8.190 nan 0.000 0.499 38 I N 1.744 122.308 120.570 -0.009 0.000 2.656 38 I HA 0.946 5.116 4.170 -0.000 0.000 0.292 38 I C -0.026 176.127 176.117 0.059 0.000 1.144 38 I CA -0.245 61.052 61.300 -0.006 0.000 1.038 38 I CB 1.826 39.761 38.000 -0.108 0.000 1.244 38 I HN 0.583 nan 8.210 nan 0.000 0.420 39 A N 3.654 126.571 122.820 0.161 0.000 2.566 39 A HA 0.952 5.272 4.320 -0.000 0.000 0.290 39 A C -0.949 176.819 177.584 0.307 0.000 1.071 39 A CA -0.128 52.043 52.037 0.224 0.000 0.658 39 A CB 1.825 20.891 19.000 0.110 0.000 1.285 39 A HN 0.991 nan 8.150 nan 0.000 0.427 40 G N -0.867 108.036 108.800 0.172 0.000 2.646 40 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 40 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 40 G C -1.153 173.702 174.900 -0.075 0.000 1.445 40 G CA -0.130 44.961 45.100 -0.016 0.000 0.814 40 G HN 0.835 nan 8.290 nan 0.000 0.495 41 T N 0.863 115.356 114.554 -0.101 0.000 2.767 41 T HA 0.373 4.723 4.350 -0.000 0.000 0.288 41 T C 0.537 175.169 174.700 -0.113 0.000 0.963 41 T CA -0.188 61.865 62.100 -0.079 0.000 1.019 41 T CB 1.337 70.175 68.868 -0.051 0.000 0.923 41 T HN 0.451 nan 8.240 nan 0.000 0.468 42 V N 6.145 126.007 119.914 -0.087 0.000 2.356 42 V HA -0.014 4.106 4.120 -0.000 0.000 0.244 42 V C 1.690 177.742 176.094 -0.069 0.000 1.120 42 V CA 0.226 62.474 62.300 -0.085 0.000 1.181 42 V CB -0.718 31.073 31.823 -0.054 0.000 1.244 42 V HN 0.840 nan 8.190 nan 0.000 0.487 43 V N 2.037 121.901 119.914 -0.083 0.000 2.343 43 V HA -0.073 4.047 4.120 -0.000 0.000 0.247 43 V C 0.906 176.973 176.094 -0.046 0.000 1.051 43 V CA 1.758 64.021 62.300 -0.061 0.000 1.036 43 V CB -0.241 31.542 31.823 -0.067 0.000 0.654 43 V HN 0.878 nan 8.190 nan 0.000 0.451 44 D N -1.989 118.382 120.400 -0.047 0.000 2.552 44 D HA 0.454 5.094 4.640 -0.000 0.000 0.239 44 D C -1.311 174.972 176.300 -0.029 0.000 1.139 44 D CA -0.498 53.482 54.000 -0.033 0.000 0.914 44 D CB 2.127 42.909 40.800 -0.029 0.000 1.461 44 D HN -0.126 nan 8.370 nan 0.000 0.462 45 I N 2.555 123.114 120.570 -0.018 0.000 2.563 45 I HA 0.237 4.407 4.170 -0.000 0.000 0.276 45 I C 0.158 176.275 176.117 -0.001 0.000 1.074 45 I CA -0.336 60.956 61.300 -0.012 0.000 1.124 45 I CB 0.927 38.921 38.000 -0.009 0.000 1.225 45 I HN 0.282 nan 8.210 nan 0.000 0.482 46 E N 2.904 123.104 120.200 -0.001 0.000 2.267 46 E HA 0.351 4.701 4.350 -0.000 0.000 0.258 46 E C -0.777 175.849 176.600 0.043 0.000 1.074 46 E CA -0.801 55.609 56.400 0.017 0.000 0.915 46 E CB 1.638 31.336 29.700 -0.003 0.000 1.186 46 E HN 0.418 nan 8.360 nan 0.000 0.439 47 H N 0.462 119.506 119.070 -0.042 0.000 2.504 47 H HA 0.179 4.735 4.556 -0.000 0.000 0.322 47 H C -1.371 173.917 175.328 -0.066 0.000 1.055 47 H CA -0.673 55.344 56.048 -0.051 0.000 1.231 47 H CB 0.871 30.605 29.762 -0.047 0.000 1.417 47 H HN 0.192 nan 8.280 nan 0.000 0.472 48 D N 5.667 125.711 120.400 -0.593 0.000 2.313 48 D HA 0.187 4.827 4.640 -0.000 0.000 0.239 48 D C -1.852 173.948 176.300 -0.832 0.000 1.142 48 D CA -2.607 51.068 54.000 -0.541 0.000 0.847 48 D CB 1.857 42.467 40.800 -0.317 0.000 1.082 48 D HN 0.429 nan 8.370 nan 0.000 0.480 49 P HA 0.011 nan 4.420 nan 0.000 0.223 49 P C 0.764 177.708 177.300 -0.594 0.000 1.151 49 P CA 0.599 63.409 63.100 -0.483 0.000 0.787 49 P CB 0.309 31.876 31.700 -0.223 0.000 0.788 50 A N 0.560 122.847 122.820 -0.888 0.000 2.119 50 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 50 A C 1.691 178.982 177.584 -0.488 0.000 1.153 50 A CA 1.029 52.362 52.037 -1.173 0.000 0.692 50 A CB -0.682 17.671 19.000 -1.077 0.000 0.799 50 A HN 0.308 nan 8.150 nan 0.000 0.458 51 R N -3.558 116.734 120.500 -0.348 0.000 2.518 51 R HA 0.426 4.766 4.340 -0.000 0.000 0.419 51 R C 0.635 176.867 176.300 -0.114 0.000 0.902 51 R CA 0.588 56.578 56.100 -0.183 0.000 1.146 51 R CB -0.394 29.818 30.300 -0.147 0.000 1.652 51 R HN 0.045 nan 8.270 nan 0.000 0.555 52 S N 0.435 116.071 115.700 -0.107 0.000 1.832 52 S HA -0.351 4.119 4.470 -0.000 0.000 0.231 52 S C 1.000 175.639 174.600 0.064 0.000 0.901 52 S CA 1.894 60.129 58.200 0.058 0.000 1.687 52 S CB -1.461 61.775 63.200 0.058 0.000 1.858 52 S HN 0.828 nan 8.310 nan 0.000 0.523 53 A N 4.393 127.214 122.820 0.002 0.000 2.546 53 A HA 0.438 4.758 4.320 -0.000 0.000 0.243 53 A C -1.651 175.928 177.584 -0.008 0.000 1.063 53 A CA -0.475 51.565 52.037 0.005 0.000 0.757 53 A CB -0.337 18.656 19.000 -0.011 0.000 0.991 53 A HN 0.478 nan 8.150 nan 0.000 0.503 54 P HA 0.040 nan 4.420 nan 0.000 0.263 54 P C -0.447 176.842 177.300 -0.018 0.000 1.175 54 P CA 0.428 63.535 63.100 0.013 0.000 0.761 54 P CB 0.671 32.382 31.700 0.019 0.000 0.794 55 V N 2.801 122.697 119.914 -0.030 0.000 2.531 55 V HA 0.630 4.750 4.120 -0.000 0.000 0.301 55 V C -0.344 175.734 176.094 -0.027 0.000 1.034 55 V CA -0.818 61.460 62.300 -0.037 0.000 0.865 55 V CB 1.598 33.383 31.823 -0.063 0.000 0.995 55 V HN 0.788 nan 8.190 nan 0.000 0.424 56 A N 5.585 128.391 122.820 -0.022 0.000 2.316 56 A HA 0.882 5.202 4.320 -0.000 0.000 0.284 56 A C 0.320 177.879 177.584 -0.041 0.000 1.115 56 A CA 0.083 52.103 52.037 -0.029 0.000 0.812 56 A CB 1.053 20.037 19.000 -0.027 0.000 1.064 56 A HN 1.892 nan 8.150 nan 0.000 0.489 57 A N 1.738 124.526 122.820 -0.053 0.000 2.260 57 A HA 0.603 4.923 4.320 -0.000 0.000 0.308 57 A C -0.592 176.921 177.584 -0.118 0.000 1.254 57 A CA -0.364 51.631 52.037 -0.069 0.000 0.874 57 A CB 0.402 19.369 19.000 -0.054 0.000 1.153 57 A HN 1.040 nan 8.150 nan 0.000 0.527 58 V N 2.864 122.666 119.914 -0.187 0.000 2.531 58 V HA 0.364 4.484 4.120 -0.000 0.000 0.301 58 V C -0.145 175.641 176.094 -0.514 0.000 1.034 58 V CA -0.555 61.534 62.300 -0.352 0.000 0.865 58 V CB 1.701 33.245 31.823 -0.465 0.000 0.995 58 V HN 1.006 nan 8.190 nan 0.000 0.424 59 E N 3.751 123.706 120.200 -0.408 0.000 2.175 59 E HA 0.573 4.923 4.350 -0.000 0.000 0.278 59 E C -1.170 175.205 176.600 -0.374 0.000 0.969 59 E CA -0.457 55.752 56.400 -0.319 0.000 0.796 59 E CB 1.051 30.675 29.700 -0.127 0.000 1.104 59 E HN 0.482 nan 8.360 nan 0.000 0.395 60 F N 1.884 121.838 119.950 0.006 0.000 2.364 60 F HA 0.211 4.738 4.527 -0.000 0.000 0.316 60 F C 1.815 177.618 175.800 0.005 0.000 1.133 60 F CA -0.455 57.548 58.000 0.006 0.000 1.051 60 F CB 0.495 39.500 39.000 0.008 0.000 1.342 60 F HN 0.595 nan 8.300 nan 0.000 0.507 61 E N 0.379 120.728 120.200 0.247 0.000 2.049 61 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 61 E C 1.474 178.132 176.600 0.098 0.000 1.007 61 E CA 1.747 58.222 56.400 0.124 0.000 0.809 61 E CB -0.298 29.458 29.700 0.094 0.000 0.749 61 E HN 0.623 nan 8.360 nan 0.000 0.450 62 D N -0.557 119.907 120.400 0.106 0.000 2.378 62 D HA -0.014 4.626 4.640 -0.000 0.000 0.227 62 D C 0.910 177.260 176.300 0.083 0.000 1.012 62 D CA 0.859 54.903 54.000 0.073 0.000 0.905 62 D CB -0.014 40.814 40.800 0.047 0.000 0.895 62 D HN 0.266 nan 8.370 nan 0.000 0.532 63 G N 0.635 109.504 108.800 0.115 0.000 2.303 63 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 63 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 63 G C -0.839 174.130 174.900 0.116 0.000 1.106 63 G CA -0.126 45.029 45.100 0.092 0.000 0.900 63 G HN 0.467 nan 8.290 nan 0.000 0.495 64 D N -0.500 120.031 120.400 0.218 0.000 2.233 64 D HA 0.576 5.216 4.640 -0.000 0.000 0.240 64 D C 0.523 176.943 176.300 0.199 0.000 1.074 64 D CA -0.764 53.387 54.000 0.251 0.000 0.838 64 D CB 0.876 41.893 40.800 0.362 0.000 1.124 64 D HN 0.227 nan 8.370 nan 0.000 0.475 65 R N 3.184 123.747 120.500 0.105 0.000 2.233 65 R HA 0.440 4.780 4.340 -0.000 0.000 0.334 65 R C -0.747 175.591 176.300 0.064 0.000 1.037 65 R CA -0.319 55.801 56.100 0.033 0.000 0.920 65 R CB 0.143 30.452 30.300 0.015 0.000 1.137 65 R HN 0.337 nan 8.270 nan 0.000 0.492 66 R N 4.334 124.872 120.500 0.062 0.000 2.522 66 R HA 0.350 4.690 4.340 -0.000 0.000 0.283 66 R C -0.754 175.571 176.300 0.043 0.000 1.074 66 R CA -0.816 55.343 56.100 0.098 0.000 0.925 66 R CB 1.721 32.156 30.300 0.224 0.000 1.205 66 R HN 0.398 nan 8.270 nan 0.000 0.436 67 L N 3.696 124.933 121.223 0.023 0.000 2.453 67 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 67 L C 0.064 176.947 176.870 0.023 0.000 1.182 67 L CA 0.005 54.845 54.840 -0.001 0.000 0.858 67 L CB 0.212 42.262 42.059 -0.015 0.000 1.120 67 L HN 0.461 nan 8.230 nan 0.000 0.474 68 I N 3.059 123.638 120.570 0.015 0.000 2.646 68 I HA 0.286 4.456 4.170 -0.000 0.000 0.299 68 I C -0.482 175.646 176.117 0.018 0.000 1.036 68 I CA -0.745 60.582 61.300 0.044 0.000 1.074 68 I CB 1.892 39.939 38.000 0.077 0.000 1.258 68 I HN 0.340 nan 8.210 nan 0.000 0.430 69 L N 7.373 128.609 121.223 0.022 0.000 2.638 69 L HA 0.385 4.725 4.340 -0.000 0.000 0.273 69 L C 0.115 176.996 176.870 0.018 0.000 1.147 69 L CA 0.163 55.007 54.840 0.006 0.000 0.941 69 L CB -0.607 41.454 42.059 0.003 0.000 1.251 69 L HN 0.681 nan 8.230 nan 0.000 0.479 70 A N 8.043 130.865 122.820 0.003 0.000 2.491 70 A HA 0.550 4.870 4.320 -0.000 0.000 0.261 70 A C -2.332 175.258 177.584 0.011 0.000 1.101 70 A CA -0.848 51.192 52.037 0.006 0.000 0.772 70 A CB -0.620 18.378 19.000 -0.003 0.000 1.043 70 A HN 0.688 nan 8.150 nan 0.000 0.501 71 P HA 0.329 nan 4.420 nan 0.000 0.293 71 P C -0.530 176.776 177.300 0.011 0.000 1.291 71 P CA -0.759 62.352 63.100 0.017 0.000 0.867 71 P CB 0.935 32.650 31.700 0.025 0.000 1.074 72 E N 1.442 121.647 120.200 0.009 0.000 2.480 72 E HA 0.228 4.578 4.350 -0.000 0.000 0.258 72 E C 0.985 177.588 176.600 0.004 0.000 0.984 72 E CA 1.304 57.706 56.400 0.005 0.000 0.930 72 E CB -0.578 29.124 29.700 0.004 0.000 0.936 72 E HN 0.749 nan 8.360 nan 0.000 0.466 73 G N 2.829 111.630 108.800 0.001 0.000 2.376 73 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.208 73 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.208 73 G C 0.103 175.003 174.900 -0.000 0.000 1.032 73 G CA -0.152 44.949 45.100 0.001 0.000 0.641 73 G HN 0.598 nan 8.290 nan 0.000 0.503 74 V N 3.286 123.201 119.914 0.001 0.000 2.416 74 V HA 0.460 4.580 4.120 -0.000 0.000 0.260 74 V C 1.458 177.547 176.094 -0.007 0.000 1.018 74 V CA 0.692 62.991 62.300 -0.002 0.000 1.120 74 V CB -0.091 31.732 31.823 0.001 0.000 1.081 74 V HN 0.832 nan 8.190 nan 0.000 0.474 75 G N 3.577 112.372 108.800 -0.009 0.000 2.522 75 G HA2 0.512 4.472 3.960 -0.000 0.000 0.304 75 G HA3 0.512 4.472 3.960 -0.000 0.000 0.304 75 G C -0.274 174.616 174.900 -0.017 0.000 1.210 75 G CA -0.762 44.331 45.100 -0.012 0.000 0.960 75 G HN 0.467 nan 8.290 nan 0.000 0.497 76 V N 0.662 120.565 119.914 -0.018 0.000 2.673 76 V HA 0.409 4.529 4.120 -0.000 0.000 0.303 76 V C 1.666 177.747 176.094 -0.021 0.000 1.046 76 V CA 1.896 64.182 62.300 -0.023 0.000 1.126 76 V CB 0.407 32.217 31.823 -0.021 0.000 0.934 76 V HN 1.775 nan 8.190 nan 0.000 0.487 77 G N 4.089 112.873 108.800 -0.027 0.000 2.420 77 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.221 77 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.221 77 G C -0.048 174.839 174.900 -0.021 0.000 1.117 77 G CA 0.054 45.141 45.100 -0.022 0.000 0.657 77 G HN 0.727 nan 8.290 nan 0.000 0.512 78 D N 1.693 122.082 120.400 -0.018 0.000 2.506 78 D HA 0.456 5.096 4.640 -0.000 0.000 0.234 78 D C 0.461 176.752 176.300 -0.016 0.000 1.143 78 D CA 0.745 54.737 54.000 -0.013 0.000 0.871 78 D CB 0.831 41.625 40.800 -0.010 0.000 1.190 78 D HN 0.621 nan 8.370 nan 0.000 0.459 79 E N 1.213 121.409 120.200 -0.006 0.000 2.202 79 E HA 0.582 4.932 4.350 -0.000 0.000 0.272 79 E C -1.184 175.426 176.600 0.016 0.000 0.951 79 E CA -0.760 55.641 56.400 0.001 0.000 0.813 79 E CB 0.801 30.506 29.700 0.008 0.000 1.151 79 E HN 0.323 nan 8.360 nan 0.000 0.398 80 L N 2.871 124.113 121.223 0.033 0.000 2.408 80 L HA 0.433 4.773 4.340 -0.000 0.000 0.268 80 L C -0.993 175.932 176.870 0.091 0.000 0.986 80 L CA -1.039 53.834 54.840 0.055 0.000 0.820 80 L CB 2.063 44.159 42.059 0.061 0.000 1.303 80 L HN 0.493 nan 8.230 nan 0.000 0.411 81 Q N 1.851 121.693 119.800 0.070 0.000 2.293 81 Q HA 0.671 5.011 4.340 -0.000 0.000 0.261 81 Q C -1.058 174.972 176.000 0.050 0.000 0.960 81 Q CA -0.470 55.373 55.803 0.068 0.000 0.882 81 Q CB 2.883 31.644 28.738 0.039 0.000 1.275 81 Q HN 0.339 nan 8.270 nan 0.000 0.445 82 V N 1.718 121.654 119.914 0.037 0.000 2.531 82 V HA 0.981 5.101 4.120 -0.000 0.000 0.301 82 V C 0.216 176.279 176.094 -0.052 0.000 1.034 82 V CA -0.082 62.208 62.300 -0.016 0.000 0.865 82 V CB 1.389 33.196 31.823 -0.027 0.000 0.995 82 V HN 0.902 nan 8.190 nan 0.000 0.424 83 G N 2.826 111.593 108.800 -0.055 0.000 2.345 83 G HA2 0.301 4.261 3.960 -0.000 0.000 0.285 83 G HA3 0.301 4.261 3.960 -0.000 0.000 0.285 83 G C 0.037 174.912 174.900 -0.041 0.000 1.297 83 G CA 0.127 45.195 45.100 -0.053 0.000 0.875 83 G HN 0.435 nan 8.290 nan 0.000 0.506 84 V N 0.973 120.868 119.914 -0.032 0.000 2.221 84 V HA -0.028 4.092 4.120 -0.000 0.000 0.242 84 V C 2.772 178.855 176.094 -0.018 0.000 1.041 84 V CA 2.674 64.959 62.300 -0.024 0.000 0.995 84 V CB -0.882 30.930 31.823 -0.020 0.000 0.635 84 V HN 1.284 nan 8.190 nan 0.000 0.448 85 S N 0.939 116.630 115.700 -0.015 0.000 2.942 85 S HA 0.426 4.896 4.470 -0.000 0.000 0.244 85 S C 0.606 175.201 174.600 -0.008 0.000 1.011 85 S CA 0.102 58.296 58.200 -0.011 0.000 1.102 85 S CB -0.977 62.218 63.200 -0.010 0.000 0.812 85 S HN 0.590 nan 8.310 nan 0.000 0.486 86 A N 1.359 124.173 122.820 -0.010 0.000 2.483 86 A HA 0.236 4.556 4.320 -0.000 0.000 0.238 86 A C 0.482 178.067 177.584 0.001 0.000 1.070 86 A CA -0.424 51.610 52.037 -0.005 0.000 0.770 86 A CB 0.022 19.015 19.000 -0.011 0.000 1.008 86 A HN 0.661 nan 8.150 nan 0.000 0.497 87 E N 1.585 121.789 120.200 0.006 0.000 2.366 87 E HA 0.120 4.470 4.350 -0.000 0.000 0.266 87 E C -0.519 176.087 176.600 0.009 0.000 1.015 87 E CA -0.127 56.278 56.400 0.008 0.000 0.906 87 E CB 0.138 29.844 29.700 0.011 0.000 0.979 87 E HN 0.516 nan 8.360 nan 0.000 0.443 88 I N 4.717 125.293 120.570 0.009 0.000 2.532 88 I HA 0.034 4.204 4.170 -0.000 0.000 0.302 88 I C 0.146 176.270 176.117 0.012 0.000 1.176 88 I CA 0.165 61.472 61.300 0.012 0.000 1.975 88 I CB -0.578 37.430 38.000 0.013 0.000 1.536 88 I HN 0.362 nan 8.210 nan 0.000 0.919 89 A N 5.928 128.756 122.820 0.013 0.000 2.498 89 A HA 0.753 5.073 4.320 -0.000 0.000 0.298 89 A C -2.740 174.854 177.584 0.016 0.000 1.075 89 A CA -1.803 50.242 52.037 0.014 0.000 0.714 89 A CB 1.206 20.214 19.000 0.013 0.000 1.299 89 A HN 0.121 nan 8.150 nan 0.000 0.407 90 P HA 0.281 nan 4.420 nan 0.000 0.260 90 P C 1.085 178.398 177.300 0.022 0.000 1.185 90 P CA 2.304 65.415 63.100 0.018 0.000 0.763 90 P CB 0.636 32.345 31.700 0.014 0.000 0.776 91 G N 3.046 111.863 108.800 0.028 0.000 2.397 91 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.211 91 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.211 91 G C 0.211 175.138 174.900 0.045 0.000 1.077 91 G CA -0.555 44.567 45.100 0.036 0.000 0.649 91 G HN 0.514 nan 8.290 nan 0.000 0.511 92 N N 1.832 120.552 118.700 0.035 0.000 2.454 92 N HA 0.454 5.194 4.740 -0.000 0.000 0.254 92 N C -0.146 175.370 175.510 0.011 0.000 1.228 92 N CA 0.887 53.956 53.050 0.031 0.000 0.900 92 N CB 0.850 39.351 38.487 0.022 0.000 1.089 92 N HN 0.345 nan 8.380 nan 0.000 0.449 93 T N 2.166 116.712 114.554 -0.014 0.000 2.855 93 T HA 0.768 5.118 4.350 -0.000 0.000 0.281 93 T C -0.106 174.536 174.700 -0.096 0.000 1.007 93 T CA -0.673 61.376 62.100 -0.085 0.000 1.009 93 T CB 0.569 69.327 68.868 -0.184 0.000 0.983 93 T HN 0.463 nan 8.240 nan 0.000 0.455 94 L N 0.602 121.764 121.223 -0.101 0.000 2.672 94 L HA 0.640 4.979 4.340 -0.000 0.000 0.256 94 L C -3.110 173.732 176.870 -0.047 0.000 0.946 94 L CA -2.450 52.349 54.840 -0.068 0.000 0.889 94 L CB 1.654 43.695 42.059 -0.031 0.000 1.441 94 L HN 0.292 nan 8.230 nan 0.000 0.418 95 P HA 0.036 nan 4.420 nan 0.000 0.265 95 P C 1.030 178.352 177.300 0.037 0.000 1.187 95 P CA 0.003 63.106 63.100 0.004 0.000 0.766 95 P CB 1.031 32.737 31.700 0.010 0.000 0.820 96 L N 2.279 123.533 121.223 0.051 0.000 2.137 96 L HA -0.314 4.026 4.340 -0.000 0.000 0.213 96 L C 2.579 179.566 176.870 0.196 0.000 1.085 96 L CA 2.190 57.071 54.840 0.068 0.000 0.760 96 L CB -0.943 41.131 42.059 0.025 0.000 0.893 96 L HN 0.439 nan 8.230 nan 0.000 0.434 97 A N -0.360 122.592 122.820 0.221 0.000 1.877 97 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 97 A C 2.158 179.803 177.584 0.103 0.000 1.186 97 A CA 1.595 53.794 52.037 0.270 0.000 0.620 97 A CB -0.373 18.675 19.000 0.081 0.000 0.822 97 A HN 0.368 nan 8.150 nan 0.000 0.443 98 E N 0.176 120.412 120.200 0.060 0.000 2.153 98 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 98 E C 0.595 177.227 176.600 0.054 0.000 0.988 98 E CA 0.307 56.722 56.400 0.025 0.000 0.811 98 E CB -0.408 29.298 29.700 0.011 0.000 0.746 98 E HN 0.519 nan 8.360 nan 0.000 0.466 99 I N 4.316 124.945 120.570 0.098 0.000 2.556 99 I HA 0.047 4.217 4.170 -0.000 0.000 0.284 99 I C -1.883 174.333 176.117 0.165 0.000 1.114 99 I CA -1.716 59.641 61.300 0.095 0.000 1.418 99 I CB -0.034 38.005 38.000 0.065 0.000 1.394 99 I HN -0.158 nan 8.210 nan 0.000 0.552 100 P HA 0.162 nan 4.420 nan 0.000 0.274 100 P C -0.373 176.988 177.300 0.102 0.000 1.256 100 P CA -0.443 62.726 63.100 0.115 0.000 0.795 100 P CB 0.904 32.639 31.700 0.058 0.000 1.038 101 E N -0.536 119.728 120.200 0.107 0.000 2.392 101 E HA 0.321 4.671 4.350 -0.000 0.000 0.256 101 E C 0.986 177.598 176.600 0.021 0.000 1.145 101 E CA -0.035 56.393 56.400 0.046 0.000 0.929 101 E CB -0.266 29.472 29.700 0.063 0.000 0.998 101 E HN 0.767 nan 8.360 nan 0.000 0.442 102 G N 0.079 108.879 108.800 0.000 0.000 2.168 102 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 102 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 102 G C -0.005 174.896 174.900 0.002 0.000 0.997 102 G CA 0.285 45.385 45.100 0.000 0.000 0.708 102 G HN 0.279 nan 8.290 nan 0.000 0.520 103 V N 1.136 121.051 119.914 0.002 0.000 2.398 103 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 103 V C -1.928 174.168 176.094 0.003 0.000 1.026 103 V CA -1.759 60.544 62.300 0.006 0.000 0.868 103 V CB 2.021 33.853 31.823 0.015 0.000 0.982 103 V HN 0.063 nan 8.190 nan 0.000 0.443 104 P HA 0.292 nan 4.420 nan 0.000 0.281 104 P C -0.812 176.498 177.300 0.017 0.000 1.286 104 P CA 0.072 63.177 63.100 0.009 0.000 0.772 104 P CB 0.770 32.476 31.700 0.010 0.000 0.862 105 V N 1.894 121.821 119.914 0.021 0.000 3.001 105 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 105 V C 0.054 176.178 176.094 0.049 0.000 1.099 105 V CA -0.917 61.404 62.300 0.034 0.000 0.989 105 V CB 1.504 33.347 31.823 0.033 0.000 1.040 105 V HN 0.702 nan 8.190 nan 0.000 0.434 106 C N 0.286 119.626 119.300 0.066 0.000 3.235 106 C HA 0.786 5.246 4.460 -0.000 0.000 0.351 106 C C 0.601 175.658 174.990 0.112 0.000 1.520 106 C CA -0.253 58.813 59.018 0.079 0.000 1.474 106 C CB 0.684 28.460 27.740 0.060 0.000 2.019 106 C HN 1.370 nan 8.230 nan 0.000 0.446 107 N N -0.525 118.233 118.700 0.098 0.000 2.708 107 N HA -0.155 4.585 4.740 -0.000 0.000 0.251 107 N C -0.346 175.258 175.510 0.157 0.000 1.017 107 N CA 0.699 53.801 53.050 0.086 0.000 0.742 107 N CB -1.066 37.467 38.487 0.077 0.000 0.943 107 N HN 0.737 nan 8.380 nan 0.000 0.539 108 V N 0.570 120.592 119.914 0.180 0.000 2.585 108 V HA 0.004 4.124 4.120 -0.000 0.000 0.296 108 V C 1.136 177.381 176.094 0.251 0.000 1.035 108 V CA 0.060 62.498 62.300 0.230 0.000 1.084 108 V CB 0.796 32.766 31.823 0.245 0.000 0.953 108 V HN 0.254 nan 8.190 nan 0.000 0.483 109 E N 2.705 123.042 120.200 0.229 0.000 2.373 109 E HA 0.139 4.489 4.350 -0.000 0.000 0.267 109 E C 0.791 177.542 176.600 0.251 0.000 1.032 109 E CA -0.000 56.508 56.400 0.180 0.000 0.889 109 E CB 1.225 31.025 29.700 0.167 0.000 0.984 109 E HN 0.725 nan 8.360 nan 0.000 0.425 110 S N 2.255 118.090 115.700 0.225 0.000 2.310 110 S HA -0.066 4.404 4.470 -0.000 0.000 0.201 110 S C 0.952 175.668 174.600 0.193 0.000 1.032 110 S CA 0.345 58.775 58.200 0.382 0.000 0.993 110 S CB 0.121 63.484 63.200 0.272 0.000 0.970 110 S HN 0.449 nan 8.310 nan 0.000 0.446 111 S N 3.015 118.786 115.700 0.120 0.000 2.545 111 S HA 0.401 4.871 4.470 -0.000 0.000 0.275 111 S C -2.734 171.909 174.600 0.073 0.000 1.299 111 S CA -1.802 56.447 58.200 0.080 0.000 1.048 111 S CB 0.831 64.064 63.200 0.055 0.000 0.938 111 S HN 0.342 nan 8.310 nan 0.000 0.496 112 P HA 0.199 nan 4.420 nan 0.000 0.262 112 P C 0.731 178.061 177.300 0.051 0.000 1.199 112 P CA 0.748 63.884 63.100 0.060 0.000 0.763 112 P CB 0.343 32.070 31.700 0.046 0.000 0.790 113 G N 4.168 113.005 108.800 0.062 0.000 2.284 113 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.201 113 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.201 113 G C 0.589 175.515 174.900 0.043 0.000 0.998 113 G CA 0.322 45.452 45.100 0.050 0.000 0.651 113 G HN 0.542 nan 8.290 nan 0.000 0.489 114 D N 0.537 120.960 120.400 0.039 0.000 2.312 114 D HA 0.350 4.990 4.640 -0.000 0.000 0.211 114 D C 1.886 178.175 176.300 -0.019 0.000 0.964 114 D CA 1.196 55.199 54.000 0.005 0.000 0.877 114 D CB -0.656 40.138 40.800 -0.010 0.000 0.924 114 D HN 1.678 nan 8.370 nan 0.000 0.515 115 G N -0.779 108.034 108.800 0.021 0.000 2.198 115 G HA2 0.195 4.155 3.960 -0.000 0.000 0.257 115 G HA3 0.195 4.155 3.960 -0.000 0.000 0.257 115 G C 0.625 175.317 174.900 -0.347 0.000 1.042 115 G CA 0.218 45.263 45.100 -0.091 0.000 0.791 115 G HN 1.365 nan 8.290 nan 0.000 0.502 116 G N -1.801 106.899 108.800 -0.166 0.000 3.069 116 G HA2 0.411 4.371 3.960 -0.000 0.000 0.686 116 G HA3 0.411 4.371 3.960 -0.000 0.000 0.686 116 G C -0.050 174.744 174.900 -0.175 0.000 1.161 116 G CA 0.437 45.434 45.100 -0.172 0.000 0.804 116 G HN 0.819 nan 8.290 nan 0.000 0.608 117 K N 0.470 120.744 120.400 -0.209 0.000 3.105 117 K HA 0.211 4.531 4.320 -0.000 0.000 0.209 117 K C 0.606 176.905 176.600 -0.502 0.000 1.828 117 K CA 0.496 56.507 56.287 -0.460 0.000 1.382 117 K CB 0.124 32.137 32.500 -0.812 0.000 2.153 117 K HN 0.426 nan 8.250 nan 0.000 0.588 118 F N 1.908 121.861 119.950 0.005 0.000 2.377 118 F HA 0.531 5.057 4.527 -0.000 0.000 0.328 118 F C 0.679 176.484 175.800 0.009 0.000 1.094 118 F CA -0.537 57.467 58.000 0.008 0.000 1.093 118 F CB 0.792 39.797 39.000 0.010 0.000 1.214 118 F HN 0.236 nan 8.300 nan 0.000 0.518 119 A N 2.263 125.199 122.820 0.194 0.000 1.815 119 A HA -0.205 4.115 4.320 -0.000 0.000 0.239 119 A C 0.649 178.270 177.584 0.063 0.000 1.327 119 A CA 0.699 52.801 52.037 0.108 0.000 0.710 119 A CB -1.252 17.811 19.000 0.104 0.000 1.192 119 A HN 0.956 nan 8.150 nan 0.000 0.255 120 R N 0.162 120.682 120.500 0.033 0.000 2.637 120 R HA 0.378 4.718 4.340 -0.000 0.000 0.262 120 R C 1.152 177.450 176.300 -0.003 0.000 0.959 120 R CA 0.394 56.497 56.100 0.005 0.000 1.061 120 R CB 0.345 30.630 30.300 -0.025 0.000 1.610 120 R HN 1.143 nan 8.270 nan 0.000 0.548 121 A N 1.329 124.152 122.820 0.006 0.000 2.311 121 A HA 0.403 4.723 4.320 -0.000 0.000 0.272 121 A C 0.276 177.862 177.584 0.002 0.000 1.438 121 A CA -0.207 51.830 52.037 0.001 0.000 0.819 121 A CB 0.058 19.064 19.000 0.009 0.000 1.336 121 A HN 0.157 nan 8.150 nan 0.000 0.528 122 S N -1.016 114.684 115.700 0.001 0.000 2.579 122 S HA 0.400 4.870 4.470 -0.000 0.000 0.275 122 S C 1.347 175.950 174.600 0.004 0.000 1.345 122 S CA 0.292 58.492 58.200 0.001 0.000 1.031 122 S CB 0.445 63.644 63.200 -0.003 0.000 0.892 122 S HN 2.013 nan 8.310 nan 0.000 0.529 123 G N 0.597 109.399 108.800 0.003 0.000 2.454 123 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.323 123 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.323 123 G C 0.354 175.261 174.900 0.010 0.000 0.933 123 G CA 0.861 45.964 45.100 0.005 0.000 0.803 123 G HN 1.167 nan 8.290 nan 0.000 0.511 124 V N -2.560 117.363 119.914 0.015 0.000 3.134 124 V HA 0.908 5.028 4.120 -0.000 0.000 0.313 124 V C -0.114 175.995 176.094 0.025 0.000 1.069 124 V CA -0.706 61.607 62.300 0.022 0.000 1.048 124 V CB 1.935 33.776 31.823 0.029 0.000 1.119 124 V HN 1.088 nan 8.190 nan 0.000 0.461 125 N N -0.013 118.704 118.700 0.028 0.000 2.710 125 N HA 0.671 5.411 4.740 -0.000 0.000 0.257 125 N C -0.921 174.606 175.510 0.027 0.000 1.140 125 N CA -0.035 53.032 53.050 0.029 0.000 0.953 125 N CB 1.459 39.959 38.487 0.021 0.000 1.664 125 N HN 1.192 nan 8.380 nan 0.000 0.497 126 A N 0.660 123.498 122.820 0.031 0.000 2.257 126 A HA 0.706 5.026 4.320 -0.000 0.000 0.289 126 A C -0.482 177.103 177.584 0.001 0.000 1.095 126 A CA -0.248 51.800 52.037 0.018 0.000 0.836 126 A CB 0.889 19.906 19.000 0.028 0.000 1.111 126 A HN 0.744 nan 8.150 nan 0.000 0.497 127 Q N 0.110 119.900 119.800 -0.017 0.000 2.303 127 Q HA 0.521 4.861 4.340 -0.000 0.000 0.267 127 Q C -1.482 174.492 176.000 -0.043 0.000 1.011 127 Q CA -0.386 55.403 55.803 -0.023 0.000 0.740 127 Q CB 1.268 29.994 28.738 -0.021 0.000 1.250 127 Q HN 0.696 nan 8.270 nan 0.000 0.458 128 L N 4.707 125.901 121.223 -0.048 0.000 2.397 128 L HA 0.412 4.752 4.340 -0.000 0.000 0.271 128 L C -0.778 176.041 176.870 -0.085 0.000 1.148 128 L CA 0.666 55.454 54.840 -0.087 0.000 0.825 128 L CB 0.461 42.464 42.059 -0.094 0.000 1.117 128 L HN 0.987 nan 8.230 nan 0.000 0.456 129 L N 0.984 122.137 121.223 -0.116 0.000 3.358 129 L HA 0.252 4.592 4.340 -0.000 0.000 0.169 129 L C 0.285 177.103 176.870 -0.088 0.000 1.158 129 L CA -0.237 54.555 54.840 -0.080 0.000 0.861 129 L CB 0.043 42.068 42.059 -0.057 0.000 1.597 129 L HN 0.447 nan 8.230 nan 0.000 0.580 130 T N -0.105 114.394 114.554 -0.092 0.000 2.910 130 T HA 0.264 4.614 4.350 -0.000 0.000 0.293 130 T C -0.888 173.757 174.700 -0.090 0.000 1.015 130 T CA 0.166 62.233 62.100 -0.054 0.000 1.094 130 T CB 0.446 69.296 68.868 -0.031 0.000 0.968 130 T HN 0.175 nan 8.240 nan 0.000 0.521 131 H N 1.369 120.435 119.070 -0.007 0.000 2.953 131 H HA 0.316 4.872 4.556 -0.000 0.000 0.290 131 H C -0.847 174.478 175.328 -0.005 0.000 1.113 131 H CA -0.660 55.385 56.048 -0.006 0.000 1.454 131 H CB 0.779 30.538 29.762 -0.005 0.000 1.525 131 H HN 0.591 nan 8.280 nan 0.000 0.505 132 D N 0.717 121.201 120.400 0.140 0.000 2.268 132 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 132 D C 0.829 177.170 176.300 0.069 0.000 1.008 132 D CA -0.652 53.393 54.000 0.075 0.000 0.939 132 D CB 1.311 42.137 40.800 0.043 0.000 1.170 132 D HN 0.437 nan 8.370 nan 0.000 0.468 133 R N 1.376 121.896 120.500 0.034 0.000 2.369 133 R HA 0.050 4.390 4.340 -0.000 0.000 0.200 133 R C 0.260 176.575 176.300 0.025 0.000 1.046 133 R CA 0.406 56.517 56.100 0.020 0.000 1.057 133 R CB -0.046 30.257 30.300 0.005 0.000 0.888 133 R HN 0.371 nan 8.270 nan 0.000 0.474 134 N N -1.117 117.603 118.700 0.033 0.000 2.804 134 N HA 0.037 4.777 4.740 -0.000 0.000 0.250 134 N C -0.277 175.253 175.510 0.034 0.000 1.024 134 N CA 0.266 53.332 53.050 0.028 0.000 0.995 134 N CB 0.724 39.222 38.487 0.019 0.000 1.690 134 N HN -0.109 nan 8.380 nan 0.000 0.515 135 V N 0.731 120.666 119.914 0.035 0.000 2.769 135 V HA 0.804 4.924 4.120 -0.000 0.000 0.312 135 V C -1.395 174.713 176.094 0.024 0.000 1.061 135 V CA -0.756 61.559 62.300 0.024 0.000 0.931 135 V CB 1.748 33.574 31.823 0.004 0.000 1.010 135 V HN 0.261 nan 8.190 nan 0.000 0.433 136 A N 5.533 128.346 122.820 -0.012 0.000 2.360 136 A HA 0.679 4.999 4.320 -0.000 0.000 0.309 136 A C -0.641 176.876 177.584 -0.112 0.000 1.311 136 A CA -0.433 51.545 52.037 -0.098 0.000 0.805 136 A CB 0.857 19.773 19.000 -0.140 0.000 1.144 136 A HN 0.835 nan 8.150 nan 0.000 0.486 137 V N 2.829 122.679 119.914 -0.107 0.000 2.540 137 V HA 0.166 4.286 4.120 -0.000 0.000 0.297 137 V C 0.176 176.201 176.094 -0.114 0.000 1.024 137 V CA 0.329 62.572 62.300 -0.095 0.000 1.105 137 V CB 0.922 32.702 31.823 -0.072 0.000 0.938 137 V HN 0.553 nan 8.190 nan 0.000 0.482 138 V N 5.417 125.264 119.914 -0.113 0.000 2.531 138 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 138 V C -0.004 176.025 176.094 -0.109 0.000 1.034 138 V CA -1.055 61.179 62.300 -0.110 0.000 0.865 138 V CB 1.794 33.548 31.823 -0.115 0.000 0.995 138 V HN 0.850 nan 8.190 nan 0.000 0.424 139 K N 5.121 125.473 120.400 -0.080 0.000 2.284 139 K HA 0.540 4.860 4.320 -0.000 0.000 0.287 139 K C -0.607 175.956 176.600 -0.061 0.000 1.081 139 K CA -0.410 55.836 56.287 -0.067 0.000 0.910 139 K CB 0.480 32.953 32.500 -0.044 0.000 1.088 139 K HN 0.597 nan 8.250 nan 0.000 0.478 140 L N 6.469 127.645 121.223 -0.078 0.000 2.453 140 L HA 0.213 4.553 4.340 -0.000 0.000 0.261 140 L C -1.055 175.810 176.870 -0.007 0.000 1.179 140 L CA -1.904 52.905 54.840 -0.051 0.000 0.813 140 L CB 0.614 42.614 42.059 -0.098 0.000 1.110 140 L HN 0.610 nan 8.230 nan 0.000 0.466 141 P HA -0.242 nan 4.420 nan 0.000 0.218 141 P C 1.352 178.666 177.300 0.023 0.000 1.147 141 P CA 1.763 64.880 63.100 0.029 0.000 0.827 141 P CB 0.032 31.761 31.700 0.048 0.000 0.778 142 S N -1.547 114.167 115.700 0.023 0.000 2.414 142 S HA 0.168 4.638 4.470 -0.000 0.000 0.227 142 S C 1.624 176.228 174.600 0.007 0.000 1.022 142 S CA 0.974 59.185 58.200 0.020 0.000 0.958 142 S CB -1.036 62.179 63.200 0.025 0.000 0.797 142 S HN 0.335 nan 8.310 nan 0.000 0.493 143 G N 0.550 109.347 108.800 -0.005 0.000 2.157 143 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.118 143 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.118 143 G C -0.404 174.482 174.900 -0.023 0.000 1.032 143 G CA -0.067 45.026 45.100 -0.012 0.000 0.697 143 G HN 0.652 nan 8.290 nan 0.000 0.495 144 E N 0.659 120.837 120.200 -0.037 0.000 2.175 144 E HA 0.561 4.911 4.350 -0.000 0.000 0.278 144 E C 0.710 177.264 176.600 -0.076 0.000 0.969 144 E CA -1.099 55.269 56.400 -0.052 0.000 0.796 144 E CB 0.358 30.023 29.700 -0.058 0.000 1.104 144 E HN 0.062 nan 8.360 nan 0.000 0.395 145 M N 4.071 123.632 119.600 -0.066 0.000 2.821 145 M HA 0.125 4.605 4.480 -0.000 0.000 0.305 145 M C -0.328 175.914 176.300 -0.097 0.000 1.466 145 M CA -0.131 55.125 55.300 -0.073 0.000 1.526 145 M CB -0.861 31.707 32.600 -0.052 0.000 1.321 145 M HN 0.194 nan 8.290 nan 0.000 0.492 146 K N 3.302 123.617 120.400 -0.142 0.000 2.292 146 K HA 0.165 4.485 4.320 -0.000 0.000 0.290 146 K C -0.157 176.360 176.600 -0.139 0.000 1.083 146 K CA 0.071 56.246 56.287 -0.186 0.000 0.918 146 K CB 0.286 32.578 32.500 -0.347 0.000 1.089 146 K HN 0.363 nan 8.250 nan 0.000 0.473 147 R N 4.925 125.367 120.500 -0.096 0.000 2.459 147 R HA 0.132 4.472 4.340 -0.000 0.000 0.301 147 R C -0.303 175.963 176.300 -0.057 0.000 1.286 147 R CA -0.036 56.024 56.100 -0.066 0.000 1.046 147 R CB -0.073 30.202 30.300 -0.042 0.000 1.071 147 R HN 0.435 nan 8.270 nan 0.000 0.512 148 L N 1.823 123.009 121.223 -0.060 0.000 2.322 148 L HA 0.176 4.516 4.340 -0.000 0.000 0.279 148 L C 0.296 177.164 176.870 -0.004 0.000 1.036 148 L CA -0.930 53.892 54.840 -0.030 0.000 0.807 148 L CB 1.512 43.550 42.059 -0.034 0.000 1.226 148 L HN 0.417 nan 8.230 nan 0.000 0.433 149 D N 5.086 125.497 120.400 0.018 0.000 2.363 149 D HA 0.025 4.665 4.640 -0.000 0.000 0.263 149 D C -1.371 174.952 176.300 0.039 0.000 1.258 149 D CA -1.437 52.580 54.000 0.029 0.000 0.907 149 D CB 0.988 41.808 40.800 0.033 0.000 1.107 149 D HN 0.205 nan 8.370 nan 0.000 0.495 150 P HA -0.230 nan 4.420 nan 0.000 0.224 150 P C 0.791 178.130 177.300 0.065 0.000 1.138 150 P CA 0.868 64.016 63.100 0.079 0.000 0.780 150 P CB 0.333 32.110 31.700 0.128 0.000 0.755 151 Q N -1.049 118.780 119.800 0.047 0.000 2.403 151 Q HA 0.065 4.405 4.340 -0.000 0.000 0.203 151 Q C -0.005 176.019 176.000 0.040 0.000 0.932 151 Q CA 0.109 55.935 55.803 0.037 0.000 0.945 151 Q CB -0.684 28.072 28.738 0.029 0.000 1.045 151 Q HN 0.168 nan 8.270 nan 0.000 0.511 152 C N 2.229 121.559 119.300 0.051 0.000 2.464 152 C HA 0.370 4.830 4.460 -0.000 0.000 0.370 152 C C 0.414 175.440 174.990 0.059 0.000 1.267 152 C CA -0.735 58.324 59.018 0.068 0.000 1.781 152 C CB -0.684 27.108 27.740 0.086 0.000 2.431 152 C HN 0.398 nan 8.230 nan 0.000 0.556 153 R N 1.978 122.507 120.500 0.048 0.000 2.679 153 R HA 0.581 4.921 4.340 -0.000 0.000 0.269 153 R C 0.093 176.405 176.300 0.020 0.000 1.076 153 R CA 0.082 56.169 56.100 -0.021 0.000 1.160 153 R CB 0.488 30.705 30.300 -0.139 0.000 1.054 153 R HN 0.867 nan 8.270 nan 0.000 0.507 154 A N 0.723 123.517 122.820 -0.043 0.000 2.609 154 A HA 0.477 4.797 4.320 -0.000 0.000 0.291 154 A C -1.065 176.511 177.584 -0.014 0.000 1.096 154 A CA -0.708 51.356 52.037 0.044 0.000 0.684 154 A CB 2.014 21.055 19.000 0.068 0.000 1.282 154 A HN 0.532 nan 8.150 nan 0.000 0.412 155 T N 1.595 116.188 114.554 0.065 0.000 2.795 155 T HA 0.519 4.869 4.350 -0.000 0.000 0.282 155 T C 0.094 174.821 174.700 0.045 0.000 0.980 155 T CA -0.001 62.131 62.100 0.053 0.000 1.012 155 T CB 0.368 69.304 68.868 0.114 0.000 0.936 155 T HN 0.419 nan 8.240 nan 0.000 0.457 156 I N 3.100 123.687 120.570 0.029 0.000 2.496 156 I HA 0.499 4.669 4.170 -0.000 0.000 0.285 156 I C 1.114 177.248 176.117 0.029 0.000 1.080 156 I CA 0.565 61.881 61.300 0.026 0.000 1.404 156 I CB 0.300 38.312 38.000 0.020 0.000 1.403 156 I HN 0.911 nan 8.210 nan 0.000 0.539 157 G N 4.302 113.118 108.800 0.026 0.000 2.479 157 G HA2 0.055 4.015 3.960 -0.000 0.000 0.686 157 G HA3 0.055 4.015 3.960 -0.000 0.000 0.686 157 G C -0.877 174.038 174.900 0.026 0.000 1.295 157 G CA -0.536 44.578 45.100 0.023 0.000 0.922 157 G HN 0.827 nan 8.290 nan 0.000 0.582 158 V N -1.370 118.556 119.914 0.021 0.000 2.837 158 V HA 0.843 4.963 4.120 -0.000 0.000 0.310 158 V C 1.102 177.208 176.094 0.020 0.000 1.059 158 V CA -0.573 61.739 62.300 0.020 0.000 1.004 158 V CB 1.422 33.254 31.823 0.015 0.000 1.045 158 V HN 1.484 nan 8.190 nan 0.000 0.465 159 V N 2.890 122.817 119.914 0.020 0.000 2.872 159 V HA 0.474 4.594 4.120 -0.000 0.000 0.307 159 V C 1.190 177.289 176.094 0.010 0.000 1.072 159 V CA 0.449 62.759 62.300 0.016 0.000 1.148 159 V CB 0.250 32.082 31.823 0.014 0.000 0.954 159 V HN 1.407 nan 8.190 nan 0.000 0.490 160 A N 2.992 125.816 122.820 0.007 0.000 2.310 160 A HA 0.582 4.902 4.320 -0.000 0.000 0.260 160 A C 1.472 179.057 177.584 0.001 0.000 1.112 160 A CA 0.230 52.269 52.037 0.003 0.000 0.804 160 A CB -0.489 18.512 19.000 0.003 0.000 1.081 160 A HN 2.372 nan 8.150 nan 0.000 0.499 161 G N -1.067 107.733 108.800 -0.000 0.000 2.221 161 G HA2 0.098 4.058 3.960 -0.000 0.000 0.265 161 G HA3 0.098 4.058 3.960 -0.000 0.000 0.265 161 G C 0.810 175.706 174.900 -0.007 0.000 1.041 161 G CA 0.751 45.849 45.100 -0.003 0.000 0.807 161 G HN 1.862 nan 8.290 nan 0.000 0.502 162 G N -1.590 107.206 108.800 -0.007 0.000 2.664 162 G HA2 0.522 4.482 3.960 -0.000 0.000 0.242 162 G HA3 0.522 4.482 3.960 -0.000 0.000 0.242 162 G C 1.525 176.416 174.900 -0.016 0.000 1.225 162 G CA 1.172 46.267 45.100 -0.008 0.000 0.849 162 G HN 1.937 nan 8.290 nan 0.000 0.581 163 G N -0.195 108.594 108.800 -0.017 0.000 2.155 163 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 163 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 163 G C 1.375 176.250 174.900 -0.041 0.000 0.983 163 G CA 0.949 46.033 45.100 -0.026 0.000 0.676 163 G HN 0.848 nan 8.290 nan 0.000 0.528 164 R N -0.125 120.349 120.500 -0.043 0.000 2.115 164 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 164 R C 2.371 178.612 176.300 -0.099 0.000 1.111 164 R CA 2.003 58.063 56.100 -0.067 0.000 0.976 164 R CB -0.522 29.748 30.300 -0.051 0.000 0.870 164 R HN 0.383 nan 8.270 nan 0.000 0.445 165 T N 1.319 115.831 114.554 -0.070 0.000 2.915 165 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 165 T C 0.950 175.598 174.700 -0.086 0.000 1.071 165 T CA 1.290 63.345 62.100 -0.075 0.000 1.132 165 T CB -0.204 68.648 68.868 -0.026 0.000 0.878 165 T HN 0.342 nan 8.240 nan 0.000 0.479 166 D N 0.928 121.287 120.400 -0.068 0.000 2.309 166 D HA -0.021 4.619 4.640 -0.000 0.000 0.212 166 D C 0.964 177.219 176.300 -0.076 0.000 0.968 166 D CA 0.916 54.882 54.000 -0.058 0.000 0.882 166 D CB 0.125 40.901 40.800 -0.041 0.000 0.918 166 D HN 0.379 nan 8.370 nan 0.000 0.503 167 K N 1.718 122.047 120.400 -0.119 0.000 2.185 167 K HA 0.248 4.568 4.320 -0.000 0.000 0.269 167 K C -2.375 174.104 176.600 -0.202 0.000 0.987 167 K CA -1.674 54.535 56.287 -0.130 0.000 0.865 167 K CB 1.865 34.290 32.500 -0.126 0.000 1.090 167 K HN -0.179 nan 8.250 nan 0.000 0.450 168 P HA 0.007 nan 4.420 nan 0.000 0.272 168 P C 0.084 177.297 177.300 -0.144 0.000 1.230 168 P CA -0.067 62.972 63.100 -0.101 0.000 0.788 168 P CB 0.461 32.162 31.700 0.002 0.000 0.949 169 F N 0.158 120.116 119.950 0.013 0.000 2.259 169 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 169 F C 2.189 178.001 175.800 0.020 0.000 1.088 169 F CA 0.909 58.914 58.000 0.010 0.000 1.358 169 F CB -0.314 38.689 39.000 0.006 0.000 1.040 169 F HN 0.029 nan 8.300 nan 0.000 0.505 170 V N -1.099 118.936 119.914 0.202 0.000 0.449 170 V HA -0.406 3.714 4.120 -0.000 0.000 0.083 170 V C 0.007 176.179 176.094 0.130 0.000 2.726 170 V CA 2.231 64.608 62.300 0.128 0.000 3.784 170 V CB -1.907 29.964 31.823 0.080 0.000 1.096 170 V HN 0.539 nan 8.190 nan 0.000 1.124 171 K N -1.507 118.990 120.400 0.161 0.000 2.546 171 K HA 0.881 5.201 4.320 -0.000 0.000 0.264 171 K C 0.399 177.076 176.600 0.127 0.000 0.937 171 K CA -0.198 56.165 56.287 0.128 0.000 0.833 171 K CB 2.077 34.635 32.500 0.096 0.000 1.378 171 K HN 0.274 nan 8.250 nan 0.000 0.432 172 A N 1.897 124.801 122.820 0.141 0.000 1.940 172 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 172 A C 1.987 179.642 177.584 0.119 0.000 1.176 172 A CA 2.122 54.296 52.037 0.227 0.000 0.631 172 A CB -1.376 17.814 19.000 0.318 0.000 0.814 172 A HN 0.959 nan 8.150 nan 0.000 0.446 173 G N 0.428 109.269 108.800 0.069 0.000 2.529 173 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 173 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 173 G C 1.403 176.312 174.900 0.015 0.000 1.177 173 G CA 1.295 46.386 45.100 -0.014 0.000 0.773 173 G HN 0.561 nan 8.290 nan 0.000 0.573 174 N N 0.458 119.222 118.700 0.108 0.000 2.120 174 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 174 N C 2.098 177.640 175.510 0.054 0.000 1.024 174 N CA 0.778 53.935 53.050 0.179 0.000 0.852 174 N CB -0.264 38.367 38.487 0.239 0.000 1.003 174 N HN 0.130 nan 8.380 nan 0.000 0.424 175 K N 0.769 121.053 120.400 -0.194 0.000 2.057 175 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 175 K C 1.943 178.017 176.600 -0.878 0.000 1.049 175 K CA 1.010 56.847 56.287 -0.749 0.000 0.931 175 K CB -0.560 31.367 32.500 -0.955 0.000 0.714 175 K HN 0.438 nan 8.250 nan 0.000 0.440 176 H N 0.032 118.645 119.070 -0.761 0.000 2.265 176 H HA -0.165 4.391 4.556 -0.000 0.000 0.295 176 H C 2.030 177.139 175.328 -0.364 0.000 1.084 176 H CA 2.322 58.043 56.048 -0.544 0.000 1.261 176 H CB -0.089 29.507 29.762 -0.278 0.000 1.360 176 H HN 0.283 nan 8.280 nan 0.000 0.487 177 H N 0.395 119.504 119.070 0.066 0.000 2.353 177 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 177 H C 2.376 177.655 175.328 -0.082 0.000 1.103 177 H CA 1.694 57.770 56.048 0.047 0.000 1.293 177 H CB -0.323 29.501 29.762 0.104 0.000 1.372 177 H HN 0.465 nan 8.280 nan 0.000 0.501 178 K N 0.028 120.424 120.400 -0.007 0.000 2.002 178 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 178 K C 2.257 178.786 176.600 -0.118 0.000 1.048 178 K CA 1.373 57.643 56.287 -0.029 0.000 0.930 178 K CB -0.006 32.498 32.500 0.007 0.000 0.714 178 K HN -0.005 nan 8.250 nan 0.000 0.438 179 M N 1.728 121.149 119.600 -0.298 0.000 2.073 179 M HA -0.191 4.289 4.480 -0.000 0.000 0.258 179 M C 2.061 178.261 176.300 -0.166 0.000 1.070 179 M CA 1.808 56.941 55.300 -0.279 0.000 1.103 179 M CB -0.365 31.955 32.600 -0.467 0.000 1.321 179 M HN 0.084 nan 8.290 nan 0.000 0.405 180 K N -0.608 119.649 120.400 -0.237 0.000 2.242 180 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 180 K C 1.120 177.692 176.600 -0.047 0.000 1.045 180 K CA 1.589 57.772 56.287 -0.174 0.000 0.930 180 K CB -0.168 32.173 32.500 -0.264 0.000 0.726 180 K HN 0.410 nan 8.250 nan 0.000 0.462 181 A N 0.492 123.310 122.820 -0.004 0.000 2.379 181 A HA 0.162 4.482 4.320 -0.000 0.000 0.236 181 A C 0.099 177.772 177.584 0.149 0.000 1.272 181 A CA -0.335 51.746 52.037 0.073 0.000 0.886 181 A CB 0.132 19.183 19.000 0.086 0.000 0.962 181 A HN 0.052 nan 8.150 nan 0.000 0.504 182 R N -1.905 118.652 120.500 0.094 0.000 3.018 182 R HA 0.490 4.830 4.340 -0.000 0.000 0.243 182 R C 0.460 176.817 176.300 0.095 0.000 1.315 182 R CA -0.306 55.885 56.100 0.151 0.000 1.039 182 R CB 0.112 30.463 30.300 0.085 0.000 1.315 182 R HN 0.080 nan 8.270 nan 0.000 0.492 183 G N 0.591 109.456 108.800 0.109 0.000 3.581 183 G HA2 0.255 4.215 3.960 -0.000 0.000 0.255 183 G HA3 0.255 4.215 3.960 -0.000 0.000 0.255 183 G C -0.682 174.268 174.900 0.084 0.000 1.121 183 G CA 0.232 45.377 45.100 0.074 0.000 1.739 183 G HN 0.254 nan 8.290 nan 0.000 0.646 184 T N -0.327 114.267 114.554 0.067 0.000 2.993 184 T HA 0.370 4.720 4.350 -0.000 0.000 0.312 184 T C -0.565 174.179 174.700 0.072 0.000 1.115 184 T CA -0.813 61.342 62.100 0.092 0.000 1.027 184 T CB 2.508 71.429 68.868 0.088 0.000 1.116 184 T HN 0.318 nan 8.240 nan 0.000 0.464 185 K N 1.536 121.991 120.400 0.092 0.000 2.218 185 K HA 0.589 4.909 4.320 -0.000 0.000 0.276 185 K C -1.469 175.237 176.600 0.178 0.000 1.022 185 K CA -0.423 55.879 56.287 0.025 0.000 0.946 185 K CB 0.782 33.227 32.500 -0.092 0.000 1.000 185 K HN 0.664 nan 8.250 nan 0.000 0.468 186 W N 5.236 126.483 121.300 -0.088 0.000 3.248 186 W HA 0.398 5.058 4.660 -0.000 0.000 0.311 186 W C -2.295 174.184 176.519 -0.067 0.000 1.258 186 W CA -1.232 56.070 57.345 -0.072 0.000 1.191 186 W CB 0.999 30.402 29.460 -0.095 0.000 1.389 186 W HN 0.683 nan 8.180 nan 0.000 0.561 187 P HA 0.334 nan 4.420 nan 0.000 0.302 187 P C -1.177 175.701 177.300 -0.704 0.000 1.301 187 P CA -0.147 62.026 63.100 -1.543 0.000 0.745 187 P CB 0.696 31.552 31.700 -1.407 0.000 1.331 188 N N -0.825 117.518 118.700 -0.594 0.000 2.443 188 N HA 0.327 5.067 4.740 -0.000 0.000 0.269 188 N C -0.887 174.503 175.510 -0.200 0.000 0.985 188 N CA -0.414 52.480 53.050 -0.260 0.000 0.921 188 N CB 1.346 39.753 38.487 -0.133 0.000 1.195 188 N HN 0.058 nan 8.380 nan 0.000 0.492 189 V N 2.874 122.697 119.914 -0.151 0.000 2.439 189 V HA 0.354 4.474 4.120 -0.000 0.000 0.282 189 V C 0.738 176.768 176.094 -0.108 0.000 1.039 189 V CA -0.665 61.561 62.300 -0.122 0.000 0.913 189 V CB 1.072 32.831 31.823 -0.107 0.000 0.983 189 V HN 0.485 nan 8.190 nan 0.000 0.460 190 R N 2.760 123.207 120.500 -0.088 0.000 2.594 190 R HA 0.292 4.632 4.340 -0.000 0.000 0.272 190 R C 1.553 177.781 176.300 -0.120 0.000 1.074 190 R CA 0.646 56.700 56.100 -0.077 0.000 1.105 190 R CB 0.482 30.761 30.300 -0.035 0.000 1.008 190 R HN 0.918 nan 8.270 nan 0.000 0.472 191 G N 1.161 109.851 108.800 -0.183 0.000 2.459 191 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 191 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 191 G C 1.180 176.076 174.900 -0.007 0.000 1.183 191 G CA 1.246 46.120 45.100 -0.377 0.000 0.776 191 G HN 0.499 nan 8.290 nan 0.000 0.552 192 V N -1.153 118.819 119.914 0.097 0.000 2.982 192 V HA 0.186 4.306 4.120 -0.000 0.000 0.265 192 V C 2.523 178.633 176.094 0.027 0.000 1.122 192 V CA 1.672 64.016 62.300 0.073 0.000 1.143 192 V CB -0.882 30.953 31.823 0.020 0.000 0.726 192 V HN 0.420 nan 8.190 nan 0.000 0.507 193 A N -0.748 122.073 122.820 0.001 0.000 2.275 193 A HA 0.531 4.851 4.320 -0.000 0.000 0.212 193 A C 1.070 178.648 177.584 -0.009 0.000 1.201 193 A CA 0.059 52.091 52.037 -0.009 0.000 0.843 193 A CB -0.258 18.727 19.000 -0.026 0.000 0.873 193 A HN 0.578 nan 8.150 nan 0.000 0.492 194 M N -0.556 119.044 119.600 -0.001 0.000 2.705 194 M HA 0.331 4.811 4.480 -0.000 0.000 0.272 194 M C -0.464 175.855 176.300 0.030 0.000 1.172 194 M CA -0.901 54.404 55.300 0.008 0.000 0.901 194 M CB 0.316 32.917 32.600 0.002 0.000 1.516 194 M HN 0.017 nan 8.290 nan 0.000 0.530 195 N N 0.224 118.942 118.700 0.031 0.000 2.515 195 N HA 0.284 5.024 4.740 -0.000 0.000 0.279 195 N C 0.505 176.041 175.510 0.044 0.000 1.164 195 N CA 0.016 53.084 53.050 0.031 0.000 0.982 195 N CB 1.443 39.942 38.487 0.020 0.000 1.170 195 N HN 0.764 nan 8.380 nan 0.000 0.474 196 A N 1.409 124.250 122.820 0.034 0.000 1.986 196 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 196 A C 2.058 179.655 177.584 0.022 0.000 1.171 196 A CA 1.647 53.703 52.037 0.031 0.000 0.640 196 A CB -0.683 18.327 19.000 0.018 0.000 0.811 196 A HN 0.515 nan 8.150 nan 0.000 0.451 197 V N 0.157 120.082 119.914 0.018 0.000 2.594 197 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 197 V C 1.477 177.580 176.094 0.015 0.000 1.069 197 V CA 2.663 64.969 62.300 0.010 0.000 1.082 197 V CB -0.519 31.310 31.823 0.009 0.000 0.680 197 V HN 0.593 nan 8.190 nan 0.000 0.469 198 D N -1.708 118.713 120.400 0.036 0.000 2.354 198 D HA 0.131 4.771 4.640 -0.000 0.000 0.209 198 D C 0.259 176.626 176.300 0.113 0.000 1.015 198 D CA 0.485 54.517 54.000 0.054 0.000 0.867 198 D CB 0.388 41.218 40.800 0.050 0.000 0.933 198 D HN 0.722 nan 8.370 nan 0.000 0.520 199 H N -1.870 117.177 119.070 -0.037 0.000 3.114 199 H HA 0.131 4.687 4.556 -0.000 0.000 0.325 199 H C -2.361 172.920 175.328 -0.078 0.000 1.206 199 H CA -0.808 55.196 56.048 -0.074 0.000 1.316 199 H CB 1.627 31.350 29.762 -0.065 0.000 1.981 199 H HN -0.334 nan 8.280 nan 0.000 0.527 200 P HA -0.154 nan 4.420 nan 0.000 0.218 200 P C 0.648 177.927 177.300 -0.035 0.000 1.147 200 P CA 1.641 64.488 63.100 -0.422 0.000 0.827 200 P CB 0.043 31.318 31.700 -0.708 0.000 0.778 201 F N -1.804 118.202 119.950 0.094 0.000 2.698 201 F HA 0.198 4.725 4.527 -0.000 0.000 0.295 201 F C 1.933 177.784 175.800 0.086 0.000 1.124 201 F CA -0.651 57.441 58.000 0.153 0.000 1.426 201 F CB -0.287 38.862 39.000 0.248 0.000 1.120 201 F HN -0.115 nan 8.300 nan 0.000 0.583 202 G N 0.630 109.607 108.800 0.295 0.000 2.785 202 G HA2 0.334 4.294 3.960 -0.000 0.000 0.256 202 G HA3 0.334 4.294 3.960 -0.000 0.000 0.256 202 G C 0.593 175.530 174.900 0.062 0.000 1.248 202 G CA 0.313 45.498 45.100 0.142 0.000 0.914 202 G HN 0.562 nan 8.290 nan 0.000 0.580 203 G N -1.558 107.264 108.800 0.036 0.000 2.593 203 G HA2 0.493 4.453 3.960 -0.000 0.000 0.237 203 G HA3 0.493 4.453 3.960 -0.000 0.000 0.237 203 G C 0.918 175.817 174.900 -0.002 0.000 1.312 203 G CA 0.614 45.722 45.100 0.014 0.000 0.896 203 G HN 3.009 nan 8.290 nan 0.000 0.574 204 G N -2.598 106.203 108.800 0.002 0.000 2.781 204 G HA2 0.413 4.373 3.960 -0.000 0.000 0.683 204 G HA3 0.413 4.373 3.960 -0.000 0.000 0.683 204 G C 1.268 176.198 174.900 0.051 0.000 1.390 204 G CA 0.845 45.960 45.100 0.024 0.000 0.850 204 G HN 2.433 nan 8.290 nan 0.000 0.557 205 G N -0.417 108.432 108.800 0.082 0.000 2.838 205 G HA2 0.494 4.454 3.960 -0.000 0.000 0.210 205 G HA3 0.494 4.454 3.960 -0.000 0.000 0.210 205 G C 0.690 175.629 174.900 0.065 0.000 1.153 205 G CA 1.212 46.348 45.100 0.060 0.000 0.778 205 G HN 1.286 nan 8.290 nan 0.000 0.539 206 R N -0.732 119.834 120.500 0.110 0.000 2.710 206 R HA 0.434 4.774 4.340 -0.000 0.000 0.270 206 R C -1.497 174.905 176.300 0.171 0.000 1.021 206 R CA -0.881 55.283 56.100 0.106 0.000 0.889 206 R CB 0.862 31.208 30.300 0.077 0.000 1.243 206 R HN -0.011 nan 8.270 nan 0.000 0.464 207 Q N 1.713 121.579 119.800 0.109 0.000 2.296 207 Q HA 0.223 4.563 4.340 -0.000 0.000 0.263 207 Q C -1.011 175.081 176.000 0.153 0.000 1.026 207 Q CA 0.236 56.092 55.803 0.088 0.000 0.912 207 Q CB 0.545 29.306 28.738 0.038 0.000 1.198 207 Q HN 0.766 nan 8.270 nan 0.000 0.407 208 H N -0.116 118.926 119.070 -0.047 0.000 3.114 208 H HA 0.365 4.921 4.556 -0.000 0.000 0.325 208 H C -3.074 172.174 175.328 -0.133 0.000 1.206 208 H CA -1.960 54.032 56.048 -0.094 0.000 1.316 208 H CB 0.666 30.386 29.762 -0.070 0.000 1.981 208 H HN 0.297 nan 8.280 nan 0.000 0.527 209 P HA 0.082 nan 4.420 nan 0.000 0.271 209 P C 0.805 177.914 177.300 -0.319 0.000 1.218 209 P CA 0.394 63.162 63.100 -0.554 0.000 0.780 209 P CB 1.462 32.523 31.700 -1.064 0.000 0.901 210 G N 3.106 111.820 108.800 -0.142 0.000 2.404 210 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 210 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 210 G C 0.610 175.515 174.900 0.008 0.000 1.174 210 G CA 0.642 45.702 45.100 -0.067 0.000 0.780 210 G HN 0.489 nan 8.290 nan 0.000 0.537 211 K N 0.008 120.443 120.400 0.059 0.000 2.354 211 K HA 0.416 4.736 4.320 -0.000 0.000 0.238 211 K C -2.626 173.999 176.600 0.042 0.000 1.068 211 K CA -1.883 54.445 56.287 0.070 0.000 0.925 211 K CB 1.127 33.693 32.500 0.111 0.000 1.286 211 K HN -0.087 nan 8.250 nan 0.000 0.500 212 P HA 0.122 nan 4.420 nan 0.000 0.278 212 P C -0.558 176.800 177.300 0.097 0.000 1.238 212 P CA -0.162 62.961 63.100 0.038 0.000 0.794 212 P CB 1.001 32.724 31.700 0.039 0.000 0.955 213 K N 0.445 120.890 120.400 0.074 0.000 2.097 213 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 213 K C 0.701 177.403 176.600 0.170 0.000 1.050 213 K CA 0.862 57.265 56.287 0.193 0.000 0.938 213 K CB -0.247 32.329 32.500 0.125 0.000 0.718 213 K HN 0.411 nan 8.250 nan 0.000 0.442 214 S N 1.718 117.476 115.700 0.098 0.000 2.506 214 S HA 0.061 4.531 4.470 -0.000 0.000 0.291 214 S C -0.127 174.513 174.600 0.068 0.000 1.230 214 S CA -0.229 58.014 58.200 0.073 0.000 1.107 214 S CB 0.090 63.320 63.200 0.049 0.000 0.942 214 S HN 0.120 nan 8.310 nan 0.000 0.502 215 I N 3.022 123.628 120.570 0.059 0.000 2.525 215 I HA 0.407 4.577 4.170 -0.000 0.000 0.301 215 I C 0.420 176.550 176.117 0.021 0.000 0.992 215 I CA -0.291 61.032 61.300 0.037 0.000 1.162 215 I CB 1.789 39.802 38.000 0.022 0.000 1.332 215 I HN 0.565 nan 8.210 nan 0.000 0.458 216 S N 5.479 121.187 115.700 0.013 0.000 2.566 216 S HA 0.088 4.558 4.470 -0.000 0.000 0.280 216 S C 1.188 175.789 174.600 0.003 0.000 1.343 216 S CA 0.144 58.349 58.200 0.008 0.000 1.036 216 S CB 0.415 63.617 63.200 0.004 0.000 0.866 216 S HN 0.762 nan 8.310 nan 0.000 0.526 217 R N 2.026 122.528 120.500 0.004 0.000 2.276 217 R HA 0.138 4.478 4.340 -0.000 0.000 0.203 217 R C 0.907 177.205 176.300 -0.004 0.000 1.017 217 R CA 0.779 56.880 56.100 0.001 0.000 1.010 217 R CB -0.107 30.196 30.300 0.005 0.000 0.900 217 R HN 0.640 nan 8.270 nan 0.000 0.469 218 N N 0.386 119.083 118.700 -0.005 0.000 2.353 218 N HA 0.047 4.787 4.740 -0.000 0.000 0.185 218 N C -0.135 175.367 175.510 -0.013 0.000 1.098 218 N CA 0.490 53.535 53.050 -0.008 0.000 0.872 218 N CB 0.440 38.924 38.487 -0.005 0.000 0.970 218 N HN 0.132 nan 8.380 nan 0.000 0.467 219 A N 3.056 125.866 122.820 -0.016 0.000 2.540 219 A HA 0.183 4.503 4.320 -0.000 0.000 0.239 219 A C -1.857 175.709 177.584 -0.031 0.000 1.061 219 A CA -0.553 51.469 52.037 -0.025 0.000 0.758 219 A CB -0.206 18.777 19.000 -0.030 0.000 0.991 219 A HN 0.061 nan 8.150 nan 0.000 0.502 220 P HA 0.318 nan 4.420 nan 0.000 0.278 220 P C -2.820 174.448 177.300 -0.053 0.000 1.258 220 P CA -1.710 61.366 63.100 -0.040 0.000 0.811 220 P CB 0.241 31.919 31.700 -0.038 0.000 1.063 221 P HA 0.023 nan 4.420 nan 0.000 0.268 221 P C 0.849 178.105 177.300 -0.074 0.000 1.205 221 P CA 0.999 64.062 63.100 -0.061 0.000 0.771 221 P CB 0.089 31.756 31.700 -0.054 0.000 0.858 222 G N 2.966 111.710 108.800 -0.093 0.000 2.254 222 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.225 222 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.225 222 G C 1.085 175.889 174.900 -0.160 0.000 1.003 222 G CA 0.271 45.305 45.100 -0.111 0.000 0.622 222 G HN 0.626 nan 8.290 nan 0.000 0.507 223 R N 0.630 121.043 120.500 -0.145 0.000 2.394 223 R HA 0.256 4.596 4.340 -0.000 0.000 0.220 223 R C 0.976 177.171 176.300 -0.175 0.000 0.887 223 R CA 0.376 56.374 56.100 -0.170 0.000 1.034 223 R CB 0.139 30.373 30.300 -0.109 0.000 1.179 223 R HN 0.168 nan 8.270 nan 0.000 0.561 224 K N 2.330 122.651 120.400 -0.131 0.000 2.167 224 K HA 0.116 4.436 4.320 -0.000 0.000 0.275 224 K C -0.633 175.897 176.600 -0.116 0.000 1.103 224 K CA -0.222 56.006 56.287 -0.099 0.000 0.963 224 K CB 0.303 32.767 32.500 -0.060 0.000 1.243 224 K HN 0.078 nan 8.250 nan 0.000 0.407 225 V N -0.005 119.813 119.914 -0.160 0.000 3.156 225 V HA 0.841 4.960 4.120 -0.000 0.000 0.310 225 V C 0.632 176.693 176.094 -0.056 0.000 1.234 225 V CA -0.203 61.999 62.300 -0.164 0.000 1.065 225 V CB 0.800 32.369 31.823 -0.423 0.000 1.088 225 V HN 0.805 nan 8.190 nan 0.000 0.451 226 G N 0.902 109.743 108.800 0.068 0.000 2.531 226 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.274 226 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.274 226 G C -0.611 174.385 174.900 0.160 0.000 1.159 226 G CA 0.559 45.828 45.100 0.282 0.000 0.969 226 G HN 1.181 nan 8.290 nan 0.000 0.554 227 D N 1.730 122.220 120.400 0.149 0.000 2.411 227 D HA 0.464 5.104 4.640 -0.000 0.000 0.225 227 D C 0.657 176.998 176.300 0.067 0.000 1.156 227 D CA -0.115 53.941 54.000 0.094 0.000 0.874 227 D CB 0.450 41.300 40.800 0.084 0.000 1.034 227 D HN 0.536 nan 8.370 nan 0.000 0.502 228 I N 1.596 122.196 120.570 0.049 0.000 2.483 228 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 228 I C 1.002 177.136 176.117 0.029 0.000 1.112 228 I CA -0.276 61.043 61.300 0.032 0.000 1.350 228 I CB 0.052 38.066 38.000 0.022 0.000 1.419 228 I HN 0.452 nan 8.210 nan 0.000 0.523 229 A N 4.642 127.477 122.820 0.026 0.000 2.560 229 A HA -0.175 4.145 4.320 -0.000 0.000 0.299 229 A C 0.764 178.363 177.584 0.025 0.000 1.484 229 A CA 0.728 52.779 52.037 0.023 0.000 0.749 229 A CB -2.013 16.997 19.000 0.017 0.000 1.072 229 A HN 0.880 nan 8.150 nan 0.000 0.426 230 S N -0.690 115.028 115.700 0.031 0.000 2.488 230 S HA 0.441 4.911 4.470 -0.000 0.000 0.278 230 S C 0.861 175.476 174.600 0.025 0.000 1.259 230 S CA -0.019 58.199 58.200 0.030 0.000 1.061 230 S CB 1.264 64.486 63.200 0.037 0.000 0.910 230 S HN 0.521 nan 8.310 nan 0.000 0.491 231 K N 2.044 122.457 120.400 0.022 0.000 2.365 231 K HA -0.018 4.302 4.320 -0.000 0.000 0.199 231 K C 0.859 177.469 176.600 0.018 0.000 1.045 231 K CA 0.780 57.078 56.287 0.018 0.000 0.962 231 K CB -0.171 32.339 32.500 0.016 0.000 0.759 231 K HN 0.890 nan 8.250 nan 0.000 0.469 232 R N -1.270 119.242 120.500 0.020 0.000 2.774 232 R HA 0.218 4.558 4.340 -0.000 0.000 0.279 232 R C -1.215 175.098 176.300 0.022 0.000 1.022 232 R CA -0.869 55.243 56.100 0.019 0.000 0.855 232 R CB 0.774 31.083 30.300 0.016 0.000 1.279 232 R HN -0.030 nan 8.270 nan 0.000 0.485 233 T N -2.236 112.330 114.554 0.021 0.000 2.804 233 T HA 0.842 5.192 4.350 -0.000 0.000 0.290 233 T C 0.605 175.316 174.700 0.018 0.000 1.099 233 T CA -0.309 61.804 62.100 0.022 0.000 1.011 233 T CB 1.234 70.117 68.868 0.024 0.000 1.291 233 T HN 1.749 nan 8.240 nan 0.000 0.523 234 G N 0.598 109.409 108.800 0.019 0.000 2.741 234 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.222 234 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.222 234 G C 0.091 175.001 174.900 0.016 0.000 1.364 234 G CA 0.250 45.360 45.100 0.016 0.000 0.866 234 G HN 0.955 nan 8.290 nan 0.000 0.555 235 R N -0.472 120.036 120.500 0.014 0.000 2.428 235 R HA 0.344 4.684 4.340 -0.000 0.000 0.193 235 R C 1.569 177.875 176.300 0.011 0.000 0.852 235 R CA 0.322 56.430 56.100 0.014 0.000 1.055 235 R CB 0.106 30.414 30.300 0.014 0.000 1.343 235 R HN 0.958 nan 8.270 nan 0.000 0.655 236 G N 0.609 109.415 108.800 0.010 0.000 2.537 236 G HA2 0.451 4.411 3.960 -0.000 0.000 0.273 236 G HA3 0.451 4.411 3.960 -0.000 0.000 0.273 236 G C 0.234 175.139 174.900 0.008 0.000 1.189 236 G CA 0.356 45.461 45.100 0.008 0.000 0.881 236 G HN 0.395 nan 8.290 nan 0.000 0.535 237 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