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 3g4s_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 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 R N -0.178 120.317 120.500 -0.009 0.000 2.828 2 R HA 0.593 4.933 4.340 -0.000 0.000 0.264 2 R C -0.126 176.163 176.300 -0.018 0.000 1.022 2 R CA -1.017 55.079 56.100 -0.007 0.000 1.021 2 R CB 1.379 31.681 30.300 0.004 0.000 1.163 2 R HN 0.336 nan 8.270 nan 0.000 0.494 3 R N 2.293 122.781 120.500 -0.019 0.000 2.489 3 R HA 0.100 4.440 4.340 -0.000 0.000 0.287 3 R C 0.658 176.941 176.300 -0.029 0.000 1.053 3 R CA -0.039 56.041 56.100 -0.034 0.000 1.036 3 R CB -0.186 30.093 30.300 -0.035 0.000 0.966 3 R HN 0.601 nan 8.270 nan 0.000 0.432 4 I N -0.713 119.828 120.570 -0.048 0.000 3.138 4 I HA -0.054 4.116 4.170 -0.000 0.000 0.288 4 I C 1.668 177.771 176.117 -0.023 0.000 1.148 4 I CA -0.417 60.870 61.300 -0.022 0.000 1.315 4 I CB 0.536 38.493 38.000 -0.070 0.000 1.426 4 I HN 0.584 nan 8.210 nan 0.000 0.615 5 Q N 2.262 122.074 119.800 0.020 0.000 2.112 5 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 5 Q C 1.913 177.842 176.000 -0.118 0.000 0.987 5 Q CA 2.372 58.176 55.803 0.001 0.000 0.858 5 Q CB -0.509 28.270 28.738 0.069 0.000 0.905 5 Q HN 1.044 nan 8.270 nan 0.000 0.420 6 G N -0.347 108.400 108.800 -0.089 0.000 2.559 6 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 6 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 6 G C 1.058 175.856 174.900 -0.171 0.000 1.126 6 G CA 0.462 45.485 45.100 -0.128 0.000 0.778 6 G HN 0.410 nan 8.290 nan 0.000 0.543 7 Q N -0.692 119.012 119.800 -0.160 0.000 2.204 7 Q HA 0.101 4.441 4.340 -0.000 0.000 0.198 7 Q C 2.676 178.557 176.000 -0.198 0.000 0.946 7 Q CA 0.250 55.965 55.803 -0.146 0.000 0.859 7 Q CB 0.109 28.786 28.738 -0.102 0.000 0.946 7 Q HN 0.237 nan 8.270 nan 0.000 0.474 8 R N 0.422 120.766 120.500 -0.261 0.000 2.189 8 R HA 0.008 4.348 4.340 -0.000 0.000 0.218 8 R C 2.029 177.892 176.300 -0.728 0.000 1.074 8 R CA 0.759 56.660 56.100 -0.332 0.000 0.991 8 R CB 0.012 30.193 30.300 -0.199 0.000 0.883 8 R HN 0.106 nan 8.270 nan 0.000 0.457 9 R N -0.792 119.176 120.500 -0.887 0.000 2.088 9 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 9 R C 2.210 178.279 176.300 -0.385 0.000 1.136 9 R CA 1.693 57.244 56.100 -0.915 0.000 0.926 9 R CB -0.815 29.191 30.300 -0.490 0.000 0.837 9 R HN 0.370 nan 8.270 nan 0.000 0.429 10 G N 0.727 109.388 108.800 -0.231 0.000 2.516 10 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.221 10 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.221 10 G C 1.293 176.149 174.900 -0.073 0.000 1.107 10 G CA 0.421 45.453 45.100 -0.112 0.000 0.747 10 G HN 0.316 nan 8.290 nan 0.000 0.567 11 R N -0.136 120.311 120.500 -0.088 0.000 2.120 11 R HA 0.054 4.394 4.340 -0.000 0.000 0.234 11 R C 1.769 178.081 176.300 0.021 0.000 1.123 11 R CA 0.648 56.732 56.100 -0.026 0.000 0.975 11 R CB -0.272 30.021 30.300 -0.011 0.000 0.866 11 R HN 0.421 nan 8.270 nan 0.000 0.446 12 G N 1.909 110.738 108.800 0.049 0.000 2.291 12 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.271 12 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.271 12 G C 0.141 175.119 174.900 0.130 0.000 1.099 12 G CA 0.332 45.489 45.100 0.095 0.000 0.919 12 G HN 0.448 nan 8.290 nan 0.000 0.496 13 T N -2.750 111.940 114.554 0.227 0.000 2.847 13 T HA 0.684 5.034 4.350 -0.000 0.000 0.279 13 T C 1.613 176.386 174.700 0.122 0.000 0.984 13 T CA 0.671 62.875 62.100 0.175 0.000 0.988 13 T CB 1.771 70.762 68.868 0.205 0.000 1.040 13 T HN 0.809 nan 8.240 nan 0.000 0.528 14 S N 0.612 116.332 115.700 0.034 0.000 2.381 14 S HA -0.205 4.265 4.470 -0.000 0.000 0.230 14 S C 2.038 176.595 174.600 -0.071 0.000 1.052 14 S CA 2.390 60.581 58.200 -0.015 0.000 1.068 14 S CB -1.440 61.741 63.200 -0.032 0.000 0.918 14 S HN 0.868 nan 8.310 nan 0.000 0.448 15 T N 0.695 115.130 114.554 -0.198 0.000 2.759 15 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 15 T C 1.196 175.595 174.700 -0.502 0.000 1.042 15 T CA 1.748 63.580 62.100 -0.446 0.000 1.140 15 T CB -0.452 67.940 68.868 -0.792 0.000 0.864 15 T HN 0.577 nan 8.240 nan 0.000 0.455 16 F N 0.314 120.282 119.950 0.031 0.000 2.746 16 F HA 0.330 4.857 4.527 0.000 0.000 0.297 16 F C 1.507 177.329 175.800 0.036 0.000 1.113 16 F CA -0.458 57.563 58.000 0.035 0.000 1.367 16 F CB 0.050 39.067 39.000 0.028 0.000 1.111 16 F HN -0.204 nan 8.300 nan 0.000 0.590 17 R N 0.698 121.288 120.500 0.150 0.000 2.583 17 R HA 0.640 4.980 4.340 -0.000 0.000 0.268 17 R C -0.125 176.217 176.300 0.069 0.000 1.101 17 R CA -0.443 55.719 56.100 0.103 0.000 1.180 17 R CB 0.588 30.928 30.300 0.067 0.000 1.128 17 R HN 0.051 nan 8.270 nan 0.000 0.568 18 A N 2.177 125.031 122.820 0.056 0.000 2.301 18 A HA 0.346 4.666 4.320 -0.000 0.000 0.312 18 A C -2.055 175.440 177.584 -0.147 0.000 1.182 18 A CA -1.658 50.395 52.037 0.026 0.000 0.826 18 A CB 0.457 19.550 19.000 0.155 0.000 1.134 18 A HN 0.479 nan 8.150 nan 0.000 0.501 19 P HA 0.068 nan 4.420 nan 0.000 0.235 19 P C 0.565 177.394 177.300 -0.785 0.000 1.765 19 P CA 0.152 63.061 63.100 -0.317 0.000 1.034 19 P CB 0.014 31.558 31.700 -0.261 0.000 1.984 20 S N 1.509 116.886 115.700 -0.538 0.000 2.387 20 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 20 S C 1.803 176.252 174.600 -0.253 0.000 1.035 20 S CA 1.541 59.459 58.200 -0.470 0.000 1.014 20 S CB -0.985 62.150 63.200 -0.109 0.000 0.836 20 S HN 0.643 nan 8.310 nan 0.000 0.466 21 H N 1.043 119.978 119.070 -0.225 0.000 2.489 21 H HA 0.106 4.662 4.556 0.000 0.000 0.293 21 H C 1.477 176.754 175.328 -0.086 0.000 1.066 21 H CA 0.973 56.953 56.048 -0.114 0.000 1.305 21 H CB -0.352 29.360 29.762 -0.084 0.000 1.386 21 H HN 0.352 nan 8.280 nan 0.000 0.551 22 R N -0.150 119.977 120.500 -0.621 0.000 2.334 22 R HA 0.169 4.509 4.340 -0.000 0.000 0.216 22 R C -0.156 176.134 176.300 -0.017 0.000 0.905 22 R CA -0.208 55.669 56.100 -0.371 0.000 1.064 22 R CB 0.345 30.371 30.300 -0.455 0.000 1.046 22 R HN 0.349 nan 8.270 nan 0.000 0.508 23 Y N 0.543 120.782 120.300 -0.102 0.000 2.335 23 Y HA 0.113 4.663 4.550 -0.000 0.000 0.323 23 Y C 1.480 177.355 175.900 -0.041 0.000 1.224 23 Y CA -0.854 57.210 58.100 -0.060 0.000 1.241 23 Y CB 1.503 39.937 38.460 -0.043 0.000 1.235 23 Y HN -0.192 nan 8.280 nan 0.000 0.492 24 K N 1.764 122.235 120.400 0.118 0.000 1.997 24 K HA 0.194 4.514 4.320 -0.000 0.000 0.212 24 K C -0.099 176.522 176.600 0.036 0.000 1.033 24 K CA 0.917 57.232 56.287 0.046 0.000 0.950 24 K CB 0.012 32.512 32.500 0.001 0.000 0.751 24 K HN 0.686 nan 8.250 nan 0.000 0.444 25 A N 0.457 123.282 122.820 0.009 0.000 2.587 25 A HA 0.301 4.621 4.320 -0.000 0.000 0.293 25 A C -1.748 175.829 177.584 -0.011 0.000 1.087 25 A CA -0.659 51.382 52.037 0.005 0.000 0.692 25 A CB 1.539 20.538 19.000 -0.001 0.000 1.291 25 A HN 0.183 nan 8.150 nan 0.000 0.407 26 D N 1.868 122.264 120.400 -0.005 0.000 2.522 26 D HA 0.365 5.005 4.640 -0.000 0.000 0.218 26 D C -0.185 176.091 176.300 -0.039 0.000 1.149 26 D CA 0.047 54.034 54.000 -0.021 0.000 0.981 26 D CB -0.209 40.586 40.800 -0.008 0.000 1.041 26 D HN 0.418 nan 8.370 nan 0.000 0.518 27 L N 2.762 123.951 121.223 -0.057 0.000 2.678 27 L HA 0.120 4.460 4.340 -0.000 0.000 0.276 27 L C 1.013 177.805 176.870 -0.130 0.000 1.142 27 L CA 0.466 55.265 54.840 -0.069 0.000 0.961 27 L CB -0.108 41.910 42.059 -0.069 0.000 1.291 27 L HN 0.185 nan 8.230 nan 0.000 0.476 28 E N 1.414 121.541 120.200 -0.123 0.000 2.447 28 E HA 0.511 4.861 4.350 -0.000 0.000 0.251 28 E C -0.848 175.639 176.600 -0.188 0.000 0.910 28 E CA -1.062 55.205 56.400 -0.222 0.000 0.841 28 E CB 1.494 31.124 29.700 -0.116 0.000 1.403 28 E HN 0.432 nan 8.360 nan 0.000 0.400 29 H N 0.623 119.703 119.070 0.016 0.000 2.533 29 H HA 0.346 4.902 4.556 -0.000 0.000 0.343 29 H C -0.299 175.024 175.328 -0.007 0.000 1.160 29 H CA -0.451 55.608 56.048 0.018 0.000 1.218 29 H CB 1.003 30.769 29.762 0.006 0.000 1.566 29 H HN 0.181 nan 8.280 nan 0.000 0.522 30 R N 1.298 121.858 120.500 0.099 0.000 2.539 30 R HA 0.129 4.469 4.340 -0.000 0.000 0.275 30 R C -0.301 175.961 176.300 -0.063 0.000 1.077 30 R CA -0.395 55.669 56.100 -0.060 0.000 1.097 30 R CB 0.686 30.802 30.300 -0.307 0.000 1.018 30 R HN 0.510 nan 8.270 nan 0.000 0.483 31 K N 2.656 123.012 120.400 -0.073 0.000 2.231 31 K HA 0.195 4.515 4.320 -0.000 0.000 0.275 31 K C -0.719 175.834 176.600 -0.079 0.000 1.105 31 K CA -0.305 55.948 56.287 -0.056 0.000 0.931 31 K CB 1.104 33.583 32.500 -0.034 0.000 1.296 31 K HN 0.234 nan 8.250 nan 0.000 0.446 32 V N 2.833 122.701 119.914 -0.076 0.000 2.539 32 V HA 0.079 4.199 4.120 -0.000 0.000 0.292 32 V C 1.083 177.149 176.094 -0.048 0.000 1.045 32 V CA -0.553 61.702 62.300 -0.075 0.000 0.945 32 V CB 1.583 33.359 31.823 -0.079 0.000 0.993 32 V HN 0.660 nan 8.190 nan 0.000 0.464 33 E N 1.708 121.884 120.200 -0.041 0.000 2.001 33 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 33 E C 0.106 176.691 176.600 -0.024 0.000 0.994 33 E CA 1.524 57.907 56.400 -0.028 0.000 0.815 33 E CB 0.092 29.777 29.700 -0.025 0.000 0.770 33 E HN 0.879 nan 8.360 nan 0.000 0.453 34 D N -3.465 116.920 120.400 -0.025 0.000 2.085 34 D HA 0.391 5.031 4.640 -0.000 0.000 0.147 34 D C -0.273 176.015 176.300 -0.020 0.000 1.121 34 D CA 0.564 54.551 54.000 -0.021 0.000 0.941 34 D CB 0.575 41.365 40.800 -0.016 0.000 2.846 34 D HN 0.219 nan 8.370 nan 0.000 0.517 35 G N 3.107 111.894 108.800 -0.021 0.000 3.246 35 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.218 35 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.218 35 G C 0.589 175.477 174.900 -0.019 0.000 0.978 35 G CA 0.467 45.556 45.100 -0.018 0.000 0.825 35 G HN 0.770 nan 8.290 nan 0.000 0.546 36 D N -0.844 119.541 120.400 -0.025 0.000 3.076 36 D HA -0.224 4.416 4.640 -0.000 0.000 0.218 36 D C 1.547 177.834 176.300 -0.020 0.000 1.156 36 D CA 1.799 55.784 54.000 -0.025 0.000 0.921 36 D CB -1.343 39.447 40.800 -0.017 0.000 1.113 36 D HN 1.349 nan 8.370 nan 0.000 0.418 37 V N -1.750 118.150 119.914 -0.023 0.000 3.559 37 V HA 0.170 4.290 4.120 -0.000 0.000 0.272 37 V C 0.842 176.926 176.094 -0.017 0.000 1.235 37 V CA 0.064 62.355 62.300 -0.016 0.000 1.192 37 V CB -0.642 31.172 31.823 -0.014 0.000 0.930 37 V HN 0.253 nan 8.190 nan 0.000 0.492 38 I N 1.414 121.966 120.570 -0.030 0.000 2.441 38 I HA 0.891 5.061 4.170 -0.000 0.000 0.295 38 I C 0.166 176.300 176.117 0.029 0.000 0.994 38 I CA -0.451 60.827 61.300 -0.038 0.000 1.144 38 I CB 1.200 39.103 38.000 -0.160 0.000 1.314 38 I HN 0.352 nan 8.210 nan 0.000 0.445 39 A N 3.758 126.648 122.820 0.116 0.000 2.609 39 A HA 0.961 5.281 4.320 -0.000 0.000 0.291 39 A C -0.663 177.102 177.584 0.302 0.000 1.096 39 A CA -0.441 51.700 52.037 0.172 0.000 0.684 39 A CB 2.115 21.171 19.000 0.093 0.000 1.282 39 A HN 0.874 nan 8.150 nan 0.000 0.412 40 G N -0.325 108.607 108.800 0.220 0.000 2.742 40 G HA2 0.579 4.539 3.960 -0.000 0.000 0.296 40 G HA3 0.579 4.539 3.960 -0.000 0.000 0.296 40 G C -1.011 173.869 174.900 -0.033 0.000 1.436 40 G CA -0.297 44.850 45.100 0.077 0.000 0.928 40 G HN 0.766 nan 8.290 nan 0.000 0.520 41 T N 1.036 115.547 114.554 -0.071 0.000 2.799 41 T HA 0.420 4.770 4.350 -0.000 0.000 0.286 41 T C 0.392 175.029 174.700 -0.105 0.000 0.973 41 T CA -0.302 61.760 62.100 -0.063 0.000 1.035 41 T CB 1.643 70.488 68.868 -0.039 0.000 0.932 41 T HN 0.394 nan 8.240 nan 0.000 0.469 42 V N 5.138 125.003 119.914 -0.082 0.000 2.415 42 V HA 0.050 4.170 4.120 -0.000 0.000 0.267 42 V C 1.404 177.459 176.094 -0.066 0.000 1.042 42 V CA -0.031 62.218 62.300 -0.085 0.000 1.000 42 V CB 0.381 32.169 31.823 -0.058 0.000 1.015 42 V HN 0.888 nan 8.190 nan 0.000 0.478 43 V N 1.695 121.564 119.914 -0.074 0.000 2.599 43 V HA 0.205 4.325 4.120 -0.000 0.000 0.245 43 V C 0.559 176.629 176.094 -0.041 0.000 1.046 43 V CA 0.810 63.078 62.300 -0.053 0.000 1.065 43 V CB -0.190 31.600 31.823 -0.055 0.000 0.703 43 V HN 0.819 nan 8.190 nan 0.000 0.464 44 D N -1.419 118.955 120.400 -0.044 0.000 2.583 44 D HA 0.517 5.157 4.640 -0.000 0.000 0.248 44 D C -1.617 174.666 176.300 -0.029 0.000 1.209 44 D CA -0.481 53.501 54.000 -0.031 0.000 0.848 44 D CB 2.294 43.078 40.800 -0.026 0.000 1.431 44 D HN -0.095 nan 8.370 nan 0.000 0.436 45 I N 2.435 122.994 120.570 -0.018 0.000 2.466 45 I HA 0.278 4.448 4.170 -0.000 0.000 0.279 45 I C 0.203 176.321 176.117 0.001 0.000 1.033 45 I CA -0.389 60.904 61.300 -0.012 0.000 1.123 45 I CB 1.073 39.068 38.000 -0.008 0.000 1.237 45 I HN 0.328 nan 8.210 nan 0.000 0.460 46 E N 3.227 123.428 120.200 0.002 0.000 2.254 46 E HA 0.358 4.708 4.350 -0.000 0.000 0.258 46 E C -0.896 175.733 176.600 0.049 0.000 1.033 46 E CA -0.825 55.590 56.400 0.024 0.000 0.893 46 E CB 1.806 31.513 29.700 0.012 0.000 1.204 46 E HN 0.454 nan 8.360 nan 0.000 0.425 47 H N 0.261 119.314 119.070 -0.028 0.000 2.458 47 H HA 0.173 4.729 4.556 -0.000 0.000 0.330 47 H C -1.286 174.018 175.328 -0.038 0.000 1.111 47 H CA -0.532 55.496 56.048 -0.033 0.000 1.245 47 H CB 1.048 30.792 29.762 -0.031 0.000 1.456 47 H HN 0.168 nan 8.280 nan 0.000 0.488 48 D N 5.198 125.255 120.400 -0.572 0.000 2.373 48 D HA 0.200 4.840 4.640 -0.000 0.000 0.227 48 D C -1.879 174.087 176.300 -0.557 0.000 1.091 48 D CA -2.535 51.215 54.000 -0.417 0.000 0.840 48 D CB 1.914 42.536 40.800 -0.296 0.000 1.060 48 D HN 0.445 nan 8.370 nan 0.000 0.502 49 P HA 0.018 nan 4.420 nan 0.000 0.223 49 P C 0.705 177.820 177.300 -0.308 0.000 1.151 49 P CA 0.545 63.567 63.100 -0.130 0.000 0.787 49 P CB 0.417 32.166 31.700 0.082 0.000 0.788 50 A N 0.617 123.077 122.820 -0.600 0.000 1.970 50 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 50 A C 1.607 178.917 177.584 -0.457 0.000 1.170 50 A CA 0.903 52.379 52.037 -0.937 0.000 0.645 50 A CB -0.494 17.878 19.000 -1.047 0.000 0.816 50 A HN 0.261 nan 8.150 nan 0.000 0.447 51 R N -2.885 117.416 120.500 -0.331 0.000 2.637 51 R HA 0.498 4.838 4.340 -0.000 0.000 0.446 51 R C 0.564 176.754 176.300 -0.182 0.000 1.024 51 R CA 0.464 56.436 56.100 -0.213 0.000 1.080 51 R CB -0.322 29.874 30.300 -0.173 0.000 1.421 51 R HN 0.032 nan 8.270 nan 0.000 0.593 52 S N 0.026 115.596 115.700 -0.216 0.000 2.262 52 S HA -0.371 4.099 4.470 -0.000 0.000 0.216 52 S C 1.110 175.620 174.600 -0.149 0.000 1.270 52 S CA 1.890 59.998 58.200 -0.153 0.000 1.802 52 S CB -0.948 62.248 63.200 -0.008 0.000 2.488 52 S HN 0.821 nan 8.310 nan 0.000 0.639 53 A N 2.914 125.659 122.820 -0.125 0.000 2.406 53 A HA 0.495 4.815 4.320 -0.000 0.000 0.243 53 A C -1.782 175.740 177.584 -0.103 0.000 1.082 53 A CA -0.706 51.284 52.037 -0.078 0.000 0.786 53 A CB -0.102 18.861 19.000 -0.061 0.000 1.029 53 A HN 0.400 nan 8.150 nan 0.000 0.495 54 P HA 0.246 nan 4.420 nan 0.000 0.271 54 P C -0.785 176.484 177.300 -0.051 0.000 1.218 54 P CA 0.040 63.119 63.100 -0.035 0.000 0.780 54 P CB 1.138 32.837 31.700 -0.002 0.000 0.901 55 V N 2.020 121.904 119.914 -0.050 0.000 2.483 55 V HA 0.594 4.714 4.120 -0.000 0.000 0.297 55 V C -0.446 175.628 176.094 -0.033 0.000 1.027 55 V CA -0.877 61.394 62.300 -0.048 0.000 0.855 55 V CB 1.355 33.136 31.823 -0.069 0.000 0.995 55 V HN 0.757 nan 8.190 nan 0.000 0.424 56 A N 5.859 128.660 122.820 -0.031 0.000 2.366 56 A HA 0.808 5.128 4.320 -0.000 0.000 0.272 56 A C 0.448 178.000 177.584 -0.053 0.000 1.135 56 A CA 0.212 52.227 52.037 -0.037 0.000 0.804 56 A CB 0.760 19.740 19.000 -0.034 0.000 1.064 56 A HN 1.820 nan 8.150 nan 0.000 0.499 57 A N 3.086 125.869 122.820 -0.060 0.000 2.279 57 A HA 0.557 4.877 4.320 -0.000 0.000 0.306 57 A C -0.298 177.209 177.584 -0.128 0.000 1.300 57 A CA -0.299 51.691 52.037 -0.079 0.000 0.925 57 A CB -0.020 18.946 19.000 -0.057 0.000 1.152 57 A HN 0.894 nan 8.150 nan 0.000 0.544 58 V N 3.138 122.929 119.914 -0.205 0.000 2.417 58 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 58 V C 0.138 175.939 176.094 -0.488 0.000 1.024 58 V CA -0.551 61.529 62.300 -0.366 0.000 0.861 58 V CB 1.580 33.097 31.823 -0.510 0.000 0.985 58 V HN 0.953 nan 8.190 nan 0.000 0.436 59 E N 3.640 123.606 120.200 -0.390 0.000 2.151 59 E HA 0.515 4.865 4.350 -0.000 0.000 0.275 59 E C -1.080 175.341 176.600 -0.299 0.000 0.936 59 E CA -0.454 55.780 56.400 -0.277 0.000 0.777 59 E CB 1.086 30.716 29.700 -0.116 0.000 1.108 59 E HN 0.509 nan 8.360 nan 0.000 0.401 60 F N 1.691 121.645 119.950 0.007 0.000 2.251 60 F HA 0.168 4.695 4.527 -0.000 0.000 0.302 60 F C 1.933 177.736 175.800 0.005 0.000 1.143 60 F CA -0.396 57.608 58.000 0.006 0.000 1.104 60 F CB 0.437 39.441 39.000 0.008 0.000 1.516 60 F HN 0.578 nan 8.300 nan 0.000 0.511 61 E N 0.173 120.532 120.200 0.265 0.000 2.077 61 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 61 E C 1.072 177.730 176.600 0.097 0.000 0.989 61 E CA 1.458 57.936 56.400 0.129 0.000 0.800 61 E CB -0.175 29.579 29.700 0.090 0.000 0.746 61 E HN 0.553 nan 8.360 nan 0.000 0.452 62 D N -1.072 119.393 120.400 0.109 0.000 2.325 62 D HA 0.041 4.681 4.640 -0.000 0.000 0.225 62 D C 0.762 177.113 176.300 0.085 0.000 1.096 62 D CA 0.529 54.573 54.000 0.074 0.000 0.844 62 D CB 0.435 41.261 40.800 0.043 0.000 0.925 62 D HN 0.194 nan 8.370 nan 0.000 0.513 63 G N 1.479 110.344 108.800 0.110 0.000 2.272 63 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.280 63 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.280 63 G C -0.519 174.443 174.900 0.104 0.000 1.067 63 G CA -0.005 45.147 45.100 0.087 0.000 0.902 63 G HN 0.457 nan 8.290 nan 0.000 0.500 64 D N -0.043 120.471 120.400 0.189 0.000 2.443 64 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 64 D C 0.668 177.089 176.300 0.202 0.000 1.097 64 D CA -0.498 53.630 54.000 0.214 0.000 0.865 64 D CB 0.405 41.365 40.800 0.268 0.000 1.034 64 D HN 0.321 nan 8.370 nan 0.000 0.511 65 R N 3.521 124.069 120.500 0.081 0.000 2.248 65 R HA 0.289 4.629 4.340 -0.000 0.000 0.328 65 R C -0.254 176.066 176.300 0.034 0.000 1.067 65 R CA -0.042 56.062 56.100 0.007 0.000 0.924 65 R CB 0.490 30.786 30.300 -0.006 0.000 1.013 65 R HN 0.357 nan 8.270 nan 0.000 0.454 66 R N 3.636 124.138 120.500 0.004 0.000 2.651 66 R HA 0.331 4.671 4.340 -0.000 0.000 0.278 66 R C -1.072 175.221 176.300 -0.011 0.000 1.010 66 R CA -0.854 55.275 56.100 0.048 0.000 0.896 66 R CB 1.887 32.297 30.300 0.184 0.000 1.211 66 R HN 0.409 nan 8.270 nan 0.000 0.456 67 L N 3.537 124.761 121.223 0.002 0.000 2.281 67 L HA 0.387 4.727 4.340 -0.000 0.000 0.285 67 L C -0.340 176.530 176.870 0.000 0.000 1.074 67 L CA -0.313 54.517 54.840 -0.016 0.000 0.817 67 L CB 0.826 42.874 42.059 -0.018 0.000 1.168 67 L HN 0.441 nan 8.230 nan 0.000 0.434 68 I N 3.474 124.042 120.570 -0.004 0.000 2.648 68 I HA 0.302 4.472 4.170 -0.000 0.000 0.304 68 I C -0.446 175.675 176.117 0.007 0.000 1.009 68 I CA -0.721 60.595 61.300 0.027 0.000 1.114 68 I CB 1.865 39.905 38.000 0.067 0.000 1.293 68 I HN 0.332 nan 8.210 nan 0.000 0.449 69 L N 6.656 127.889 121.223 0.017 0.000 2.462 69 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 69 L C -0.154 176.723 176.870 0.012 0.000 1.166 69 L CA 0.161 55.003 54.840 0.002 0.000 0.880 69 L CB 0.022 42.086 42.059 0.007 0.000 1.142 69 L HN 0.646 nan 8.230 nan 0.000 0.473 70 A N 7.536 130.353 122.820 -0.005 0.000 2.309 70 A HA 0.690 5.010 4.320 -0.000 0.000 0.290 70 A C -2.418 175.167 177.584 0.002 0.000 1.206 70 A CA -1.178 50.857 52.037 -0.003 0.000 0.850 70 A CB -0.364 18.629 19.000 -0.012 0.000 1.118 70 A HN 0.714 nan 8.150 nan 0.000 0.523 71 P HA 0.339 nan 4.420 nan 0.000 0.283 71 P C -0.312 176.990 177.300 0.003 0.000 1.271 71 P CA -0.714 62.391 63.100 0.009 0.000 0.841 71 P CB 0.729 32.437 31.700 0.015 0.000 1.122 72 E N 0.349 120.550 120.200 0.003 0.000 2.442 72 E HA 0.239 4.589 4.350 -0.000 0.000 0.262 72 E C 1.175 177.775 176.600 0.000 0.000 1.004 72 E CA 1.420 57.820 56.400 0.000 0.000 0.928 72 E CB -0.387 29.313 29.700 -0.000 0.000 0.937 72 E HN 0.693 nan 8.360 nan 0.000 0.446 73 G N 2.537 111.336 108.800 -0.002 0.000 2.498 73 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.229 73 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.229 73 G C 0.163 175.062 174.900 -0.003 0.000 1.156 73 G CA 0.027 45.125 45.100 -0.002 0.000 0.680 73 G HN 0.638 nan 8.290 nan 0.000 0.512 74 V N 2.277 122.189 119.914 -0.002 0.000 2.584 74 V HA 0.456 4.576 4.120 -0.000 0.000 0.303 74 V C 1.266 177.355 176.094 -0.008 0.000 1.035 74 V CA 1.041 63.339 62.300 -0.005 0.000 1.172 74 V CB 0.573 32.394 31.823 -0.003 0.000 0.896 74 V HN 1.219 nan 8.190 nan 0.000 0.486 75 G N 3.075 111.869 108.800 -0.010 0.000 3.022 75 G HA2 0.592 4.552 3.960 -0.000 0.000 0.284 75 G HA3 0.592 4.552 3.960 -0.000 0.000 0.284 75 G C -0.879 174.011 174.900 -0.017 0.000 1.375 75 G CA -0.859 44.233 45.100 -0.013 0.000 0.902 75 G HN 0.551 nan 8.290 nan 0.000 0.538 76 V N 0.889 120.792 119.914 -0.018 0.000 2.529 76 V HA 0.448 4.568 4.120 -0.000 0.000 0.292 76 V C 1.555 177.638 176.094 -0.018 0.000 1.028 76 V CA 1.854 64.141 62.300 -0.021 0.000 1.074 76 V CB 0.227 32.038 31.823 -0.019 0.000 0.958 76 V HN 2.000 nan 8.190 nan 0.000 0.481 77 G N 4.209 112.996 108.800 -0.021 0.000 2.313 77 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 77 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 77 G C -0.085 174.806 174.900 -0.014 0.000 1.023 77 G CA -0.064 45.026 45.100 -0.016 0.000 0.626 77 G HN 0.697 nan 8.290 nan 0.000 0.503 78 D N 1.448 121.839 120.400 -0.014 0.000 2.449 78 D HA 0.471 5.111 4.640 -0.000 0.000 0.236 78 D C 0.374 176.668 176.300 -0.010 0.000 1.149 78 D CA 0.553 54.548 54.000 -0.010 0.000 0.878 78 D CB 0.872 41.667 40.800 -0.009 0.000 1.198 78 D HN 0.476 nan 8.370 nan 0.000 0.446 79 E N 1.252 121.452 120.200 -0.000 0.000 2.183 79 E HA 0.496 4.846 4.350 -0.000 0.000 0.271 79 E C -1.098 175.512 176.600 0.018 0.000 0.919 79 E CA -0.665 55.740 56.400 0.008 0.000 0.781 79 E CB 0.836 30.545 29.700 0.014 0.000 1.140 79 E HN 0.327 nan 8.360 nan 0.000 0.402 80 L N 2.570 123.813 121.223 0.032 0.000 2.323 80 L HA 0.499 4.839 4.340 -0.000 0.000 0.265 80 L C -0.690 176.226 176.870 0.077 0.000 1.012 80 L CA -1.047 53.822 54.840 0.047 0.000 0.820 80 L CB 2.076 44.164 42.059 0.049 0.000 1.334 80 L HN 0.474 nan 8.230 nan 0.000 0.427 81 Q N 0.872 120.710 119.800 0.063 0.000 2.330 81 Q HA 0.586 4.926 4.340 -0.000 0.000 0.269 81 Q C -1.363 174.664 176.000 0.045 0.000 1.022 81 Q CA -0.420 55.419 55.803 0.060 0.000 0.796 81 Q CB 3.013 31.770 28.738 0.033 0.000 1.271 81 Q HN 0.328 nan 8.270 nan 0.000 0.450 82 V N 2.152 122.091 119.914 0.040 0.000 2.384 82 V HA 0.978 5.098 4.120 -0.000 0.000 0.287 82 V C 0.374 176.440 176.094 -0.047 0.000 1.020 82 V CA -0.019 62.275 62.300 -0.011 0.000 0.850 82 V CB 1.030 32.841 31.823 -0.019 0.000 0.987 82 V HN 0.919 nan 8.190 nan 0.000 0.436 83 G N 3.006 111.776 108.800 -0.051 0.000 2.350 83 G HA2 0.229 4.189 3.960 -0.000 0.000 0.276 83 G HA3 0.229 4.189 3.960 -0.000 0.000 0.276 83 G C 0.024 174.902 174.900 -0.037 0.000 1.313 83 G CA 0.063 45.134 45.100 -0.047 0.000 0.903 83 G HN 0.399 nan 8.290 nan 0.000 0.490 84 V N 0.736 120.632 119.914 -0.029 0.000 2.346 84 V HA 0.083 4.203 4.120 -0.000 0.000 0.244 84 V C 2.284 178.369 176.094 -0.016 0.000 1.037 84 V CA 2.448 64.735 62.300 -0.021 0.000 1.029 84 V CB -0.148 31.664 31.823 -0.018 0.000 0.663 84 V HN 1.279 nan 8.190 nan 0.000 0.454 85 S N 0.309 116.001 115.700 -0.014 0.000 2.489 85 S HA 0.660 5.130 4.470 -0.000 0.000 0.237 85 S C 0.269 174.865 174.600 -0.007 0.000 1.220 85 S CA -0.077 58.117 58.200 -0.010 0.000 1.231 85 S CB 0.038 63.232 63.200 -0.009 0.000 0.900 85 S HN 0.478 nan 8.310 nan 0.000 0.492 86 A N 1.086 123.902 122.820 -0.008 0.000 2.366 86 A HA 0.420 4.740 4.320 -0.000 0.000 0.249 86 A C 0.423 178.008 177.584 0.002 0.000 1.084 86 A CA -0.463 51.572 52.037 -0.003 0.000 0.794 86 A CB 0.143 19.139 19.000 -0.006 0.000 1.034 86 A HN 0.662 nan 8.150 nan 0.000 0.491 87 E N -0.074 120.129 120.200 0.006 0.000 2.373 87 E HA 0.193 4.543 4.350 -0.000 0.000 0.267 87 E C -0.369 176.235 176.600 0.007 0.000 1.032 87 E CA -0.071 56.333 56.400 0.007 0.000 0.889 87 E CB 0.382 30.087 29.700 0.009 0.000 0.984 87 E HN 0.502 nan 8.360 nan 0.000 0.425 88 I N 3.388 123.963 120.570 0.008 0.000 3.425 88 I HA 0.074 4.244 4.170 -0.000 0.000 0.298 88 I C 0.268 176.390 176.117 0.009 0.000 1.278 88 I CA -0.050 61.256 61.300 0.009 0.000 1.475 88 I CB -0.423 37.584 38.000 0.012 0.000 1.283 88 I HN 0.276 nan 8.210 nan 0.000 0.540 89 A N 2.153 124.978 122.820 0.009 0.000 2.306 89 A HA 0.721 5.041 4.320 -0.000 0.000 0.330 89 A C -2.535 175.054 177.584 0.010 0.000 1.146 89 A CA -1.724 50.319 52.037 0.009 0.000 0.827 89 A CB 0.386 19.392 19.000 0.010 0.000 1.178 89 A HN 0.053 nan 8.150 nan 0.000 0.490 90 P HA 0.336 nan 4.420 nan 0.000 0.267 90 P C 0.849 178.156 177.300 0.012 0.000 1.209 90 P CA 1.789 64.895 63.100 0.010 0.000 0.763 90 P CB 0.816 32.521 31.700 0.007 0.000 0.816 91 G N 2.244 111.053 108.800 0.015 0.000 2.179 91 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 91 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 91 G C 0.041 174.957 174.900 0.026 0.000 0.990 91 G CA -0.548 44.565 45.100 0.021 0.000 0.646 91 G HN 0.519 nan 8.290 nan 0.000 0.517 92 N N 1.102 119.813 118.700 0.018 0.000 2.479 92 N HA 0.559 5.299 4.740 -0.000 0.000 0.285 92 N C -0.257 175.248 175.510 -0.010 0.000 1.075 92 N CA 0.226 53.285 53.050 0.015 0.000 0.967 92 N CB 1.314 39.809 38.487 0.012 0.000 1.137 92 N HN 0.099 nan 8.380 nan 0.000 0.472 93 T N 3.056 117.591 114.554 -0.030 0.000 2.733 93 T HA 0.610 4.960 4.350 -0.000 0.000 0.294 93 T C -0.189 174.446 174.700 -0.108 0.000 0.956 93 T CA -0.562 61.468 62.100 -0.118 0.000 0.987 93 T CB -0.357 68.377 68.868 -0.224 0.000 0.920 93 T HN 0.410 nan 8.240 nan 0.000 0.470 94 L N 1.682 122.847 121.223 -0.098 0.000 2.518 94 L HA 0.781 5.121 4.340 -0.000 0.000 0.257 94 L C -3.040 173.803 176.870 -0.044 0.000 0.980 94 L CA -2.843 51.960 54.840 -0.061 0.000 0.837 94 L CB 1.871 43.913 42.059 -0.029 0.000 1.410 94 L HN 0.196 nan 8.230 nan 0.000 0.410 95 P HA 0.127 nan 4.420 nan 0.000 0.269 95 P C 0.848 178.167 177.300 0.032 0.000 1.215 95 P CA -0.249 62.853 63.100 0.004 0.000 0.780 95 P CB 1.170 32.875 31.700 0.008 0.000 0.898 96 L N 1.581 122.835 121.223 0.052 0.000 2.129 96 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 96 L C 2.570 179.555 176.870 0.191 0.000 1.087 96 L CA 2.066 56.956 54.840 0.083 0.000 0.757 96 L CB -0.987 41.109 42.059 0.062 0.000 0.896 96 L HN 0.423 nan 8.230 nan 0.000 0.434 97 A N -0.509 122.409 122.820 0.165 0.000 1.930 97 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 97 A C 2.123 179.738 177.584 0.052 0.000 1.175 97 A CA 1.245 53.367 52.037 0.142 0.000 0.627 97 A CB -0.215 18.801 19.000 0.026 0.000 0.815 97 A HN 0.354 nan 8.150 nan 0.000 0.443 98 E N -0.382 119.847 120.200 0.048 0.000 2.481 98 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 98 E C 0.011 176.640 176.600 0.048 0.000 1.047 98 E CA 0.174 56.588 56.400 0.023 0.000 0.867 98 E CB -0.028 29.677 29.700 0.008 0.000 0.858 98 E HN 0.638 nan 8.360 nan 0.000 0.513 99 I N 3.804 124.428 120.570 0.091 0.000 2.353 99 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 99 I C -2.040 174.164 176.117 0.145 0.000 0.992 99 I CA -2.180 59.169 61.300 0.083 0.000 1.268 99 I CB 1.304 39.336 38.000 0.053 0.000 1.387 99 I HN -0.222 nan 8.210 nan 0.000 0.478 100 P HA 0.148 nan 4.420 nan 0.000 0.274 100 P C -0.853 176.487 177.300 0.066 0.000 1.246 100 P CA -0.464 62.704 63.100 0.113 0.000 0.795 100 P CB 0.622 32.359 31.700 0.062 0.000 1.006 101 E N -0.443 119.793 120.200 0.061 0.000 2.366 101 E HA 0.362 4.712 4.350 -0.000 0.000 0.266 101 E C 0.854 177.451 176.600 -0.006 0.000 1.051 101 E CA -0.057 56.338 56.400 -0.008 0.000 0.884 101 E CB -0.124 29.580 29.700 0.006 0.000 1.006 101 E HN 0.786 nan 8.360 nan 0.000 0.417 102 G N 1.277 110.063 108.800 -0.024 0.000 2.160 102 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 102 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 102 G C -0.108 174.786 174.900 -0.010 0.000 1.022 102 G CA 0.016 45.107 45.100 -0.016 0.000 0.741 102 G HN 0.328 nan 8.290 nan 0.000 0.508 103 V N 0.616 120.523 119.914 -0.012 0.000 2.417 103 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 103 V C -1.944 174.146 176.094 -0.006 0.000 1.024 103 V CA -1.906 60.392 62.300 -0.004 0.000 0.861 103 V CB 2.104 33.929 31.823 0.003 0.000 0.985 103 V HN 0.083 nan 8.190 nan 0.000 0.436 104 P HA 0.299 nan 4.420 nan 0.000 0.276 104 P C -0.771 176.532 177.300 0.006 0.000 1.264 104 P CA 0.203 63.303 63.100 -0.000 0.000 0.769 104 P CB 0.835 32.536 31.700 0.001 0.000 0.840 105 V N 4.030 123.949 119.914 0.009 0.000 2.960 105 V HA 0.636 4.756 4.120 -0.000 0.000 0.315 105 V C 0.402 176.515 176.094 0.031 0.000 1.087 105 V CA -0.402 61.909 62.300 0.018 0.000 0.982 105 V CB 2.138 33.971 31.823 0.015 0.000 1.039 105 V HN 0.775 nan 8.190 nan 0.000 0.437 106 C N 0.802 120.128 119.300 0.044 0.000 3.259 106 C HA 0.716 5.176 4.460 -0.000 0.000 0.328 106 C C 0.435 175.480 174.990 0.090 0.000 1.425 106 C CA -0.873 58.181 59.018 0.061 0.000 1.465 106 C CB 1.312 29.081 27.740 0.049 0.000 1.890 106 C HN 0.930 nan 8.230 nan 0.000 0.450 107 N N -0.095 118.667 118.700 0.103 0.000 2.714 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.252 107 N C -0.282 175.336 175.510 0.180 0.000 1.014 107 N CA 0.872 54.002 53.050 0.132 0.000 0.735 107 N CB -0.939 37.654 38.487 0.177 0.000 0.924 107 N HN 0.840 nan 8.380 nan 0.000 0.540 108 V N 0.229 120.244 119.914 0.168 0.000 2.715 108 V HA 0.152 4.272 4.120 -0.000 0.000 0.299 108 V C 1.135 177.340 176.094 0.184 0.000 1.054 108 V CA -0.133 62.284 62.300 0.195 0.000 1.077 108 V CB 1.195 33.155 31.823 0.228 0.000 0.972 108 V HN 0.175 nan 8.190 nan 0.000 0.484 109 E N 1.829 122.127 120.200 0.163 0.000 2.283 109 E HA 0.331 4.681 4.350 -0.000 0.000 0.267 109 E C 0.577 177.267 176.600 0.149 0.000 1.045 109 E CA -0.331 56.121 56.400 0.088 0.000 0.884 109 E CB 1.774 31.529 29.700 0.092 0.000 1.106 109 E HN 0.648 nan 8.360 nan 0.000 0.408 110 S N 0.861 116.585 115.700 0.041 0.000 2.357 110 S HA 0.002 4.472 4.470 -0.000 0.000 0.209 110 S C 0.860 175.529 174.600 0.114 0.000 1.023 110 S CA 0.204 58.507 58.200 0.172 0.000 0.933 110 S CB 0.264 63.474 63.200 0.017 0.000 0.897 110 S HN 0.393 nan 8.310 nan 0.000 0.529 111 S N 2.309 118.038 115.700 0.048 0.000 2.541 111 S HA 0.538 5.008 4.470 -0.000 0.000 0.283 111 S C -2.829 171.793 174.600 0.037 0.000 1.196 111 S CA -2.005 56.220 58.200 0.041 0.000 1.062 111 S CB 1.182 64.395 63.200 0.021 0.000 1.009 111 S HN 0.263 nan 8.310 nan 0.000 0.502 112 P HA 0.186 nan 4.420 nan 0.000 0.267 112 P C 0.543 177.862 177.300 0.031 0.000 1.209 112 P CA 0.727 63.850 63.100 0.038 0.000 0.763 112 P CB 0.277 31.996 31.700 0.032 0.000 0.816 113 G N 3.840 112.666 108.800 0.043 0.000 2.137 113 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.237 113 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.237 113 G C 0.412 175.326 174.900 0.024 0.000 1.002 113 G CA 0.381 45.504 45.100 0.039 0.000 0.702 113 G HN 0.590 nan 8.290 nan 0.000 0.515 114 D N -0.937 119.471 120.400 0.013 0.000 2.349 114 D HA 0.378 5.018 4.640 -0.000 0.000 0.215 114 D C 1.894 178.164 176.300 -0.051 0.000 1.016 114 D CA 0.921 54.907 54.000 -0.023 0.000 0.870 114 D CB -0.326 40.447 40.800 -0.045 0.000 0.917 114 D HN 1.556 nan 8.370 nan 0.000 0.524 115 G N -0.981 107.796 108.800 -0.038 0.000 2.157 115 G HA2 0.141 4.101 3.960 -0.000 0.000 0.239 115 G HA3 0.141 4.101 3.960 -0.000 0.000 0.239 115 G C 0.698 175.406 174.900 -0.321 0.000 0.982 115 G CA 0.037 45.039 45.100 -0.164 0.000 0.650 115 G HN 1.358 nan 8.290 nan 0.000 0.527 116 G N -1.287 107.425 108.800 -0.147 0.000 3.055 116 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 116 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 116 G C 0.026 174.821 174.900 -0.176 0.000 1.087 116 G CA 0.536 45.564 45.100 -0.119 0.000 0.779 116 G HN 0.726 nan 8.290 nan 0.000 0.599 117 K N 0.816 121.073 120.400 -0.238 0.000 2.625 117 K HA 0.279 4.599 4.320 -0.000 0.000 0.202 117 K C 1.031 177.403 176.600 -0.379 0.000 1.412 117 K CA 0.497 56.524 56.287 -0.433 0.000 0.989 117 K CB 0.036 32.049 32.500 -0.812 0.000 1.682 117 K HN 0.451 nan 8.250 nan 0.000 0.496 118 F N 1.763 121.719 119.950 0.010 0.000 2.378 118 F HA 0.415 4.942 4.527 -0.000 0.000 0.319 118 F C 0.842 176.648 175.800 0.011 0.000 1.155 118 F CA -0.488 57.517 58.000 0.009 0.000 1.157 118 F CB 0.458 39.464 39.000 0.011 0.000 1.252 118 F HN 0.199 nan 8.300 nan 0.000 0.550 119 A N 1.804 124.765 122.820 0.234 0.000 2.018 119 A HA -0.232 4.088 4.320 -0.000 0.000 0.263 119 A C 0.819 178.449 177.584 0.077 0.000 1.361 119 A CA 0.871 52.980 52.037 0.120 0.000 0.737 119 A CB -1.221 17.840 19.000 0.100 0.000 1.189 119 A HN 0.933 nan 8.150 nan 0.000 0.304 120 R N 0.416 120.946 120.500 0.050 0.000 2.470 120 R HA 0.391 4.731 4.340 -0.000 0.000 0.210 120 R C 1.196 177.496 176.300 0.000 0.000 0.873 120 R CA 0.418 56.528 56.100 0.017 0.000 1.015 120 R CB 0.245 30.541 30.300 -0.007 0.000 1.348 120 R HN 1.138 nan 8.270 nan 0.000 0.650 121 A N 1.463 124.286 122.820 0.005 0.000 2.475 121 A HA 0.136 4.456 4.320 -0.000 0.000 0.239 121 A C 0.216 177.795 177.584 -0.008 0.000 1.087 121 A CA -0.027 52.006 52.037 -0.007 0.000 0.779 121 A CB 0.177 19.179 19.000 0.003 0.000 1.036 121 A HN 0.232 nan 8.150 nan 0.000 0.506 122 S N 0.562 116.252 115.700 -0.016 0.000 3.184 122 S HA 0.321 4.791 4.470 -0.000 0.000 0.376 122 S C 1.399 175.994 174.600 -0.009 0.000 1.163 122 S CA 1.099 59.290 58.200 -0.016 0.000 1.314 122 S CB -0.782 62.406 63.200 -0.020 0.000 0.962 122 S HN 2.236 nan 8.310 nan 0.000 0.543 123 G N 1.403 110.200 108.800 -0.006 0.000 2.159 123 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 123 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 123 G C 0.293 175.194 174.900 0.002 0.000 0.977 123 G CA 0.081 45.179 45.100 -0.003 0.000 0.652 123 G HN 1.327 nan 8.290 nan 0.000 0.531 124 V N -1.116 118.802 119.914 0.006 0.000 3.336 124 V HA 0.860 4.980 4.120 -0.000 0.000 0.304 124 V C 0.075 176.178 176.094 0.015 0.000 1.073 124 V CA -0.018 62.289 62.300 0.012 0.000 1.074 124 V CB 1.540 33.374 31.823 0.018 0.000 1.161 124 V HN 1.262 nan 8.190 nan 0.000 0.460 125 N N -0.053 118.656 118.700 0.015 0.000 3.039 125 N HA 0.817 5.557 4.740 -0.000 0.000 0.257 125 N C -1.112 174.405 175.510 0.013 0.000 1.497 125 N CA -0.450 52.609 53.050 0.015 0.000 0.861 125 N CB 1.923 40.415 38.487 0.008 0.000 1.479 125 N HN 1.216 nan 8.380 nan 0.000 0.547 126 A N -0.041 122.785 122.820 0.010 0.000 2.427 126 A HA 0.599 4.919 4.320 -0.000 0.000 0.298 126 A C -1.493 176.084 177.584 -0.012 0.000 1.036 126 A CA -0.454 51.582 52.037 -0.002 0.000 0.701 126 A CB 1.795 20.802 19.000 0.012 0.000 1.250 126 A HN 0.610 nan 8.150 nan 0.000 0.412 127 Q N 0.952 120.738 119.800 -0.025 0.000 2.303 127 Q HA 0.547 4.887 4.340 -0.000 0.000 0.257 127 Q C -1.049 174.922 176.000 -0.048 0.000 0.941 127 Q CA -0.342 55.442 55.803 -0.031 0.000 0.931 127 Q CB 1.251 29.971 28.738 -0.030 0.000 1.215 127 Q HN 0.722 nan 8.270 nan 0.000 0.437 128 L N 5.387 126.576 121.223 -0.057 0.000 2.281 128 L HA 0.302 4.642 4.340 -0.000 0.000 0.285 128 L C -0.793 176.009 176.870 -0.113 0.000 1.074 128 L CA 0.586 55.368 54.840 -0.097 0.000 0.817 128 L CB 0.352 42.345 42.059 -0.110 0.000 1.168 128 L HN 0.912 nan 8.230 nan 0.000 0.434 129 L N 2.076 123.224 121.223 -0.125 0.000 2.924 129 L HA 0.302 4.642 4.340 -0.000 0.000 0.172 129 L C 0.494 177.294 176.870 -0.117 0.000 1.292 129 L CA -0.099 54.681 54.840 -0.101 0.000 0.870 129 L CB -0.265 41.755 42.059 -0.065 0.000 1.305 129 L HN 0.465 nan 8.230 nan 0.000 0.535 130 T N -0.392 114.103 114.554 -0.100 0.000 2.889 130 T HA 0.257 4.607 4.350 -0.000 0.000 0.291 130 T C -0.798 173.862 174.700 -0.068 0.000 0.995 130 T CA -0.024 62.043 62.100 -0.055 0.000 1.092 130 T CB 0.573 69.430 68.868 -0.020 0.000 0.954 130 T HN 0.169 nan 8.240 nan 0.000 0.506 131 H N 1.329 120.398 119.070 -0.002 0.000 2.906 131 H HA 0.371 4.927 4.556 -0.000 0.000 0.324 131 H C -0.371 174.957 175.328 -0.001 0.000 0.973 131 H CA -0.632 55.416 56.048 -0.001 0.000 1.321 131 H CB 1.267 31.028 29.762 -0.001 0.000 1.535 131 H HN 0.680 nan 8.280 nan 0.000 0.518 132 D N 0.745 121.235 120.400 0.150 0.000 2.668 132 D HA 0.313 4.953 4.640 -0.000 0.000 0.249 132 D C 1.001 177.328 176.300 0.045 0.000 1.150 132 D CA -0.547 53.495 54.000 0.070 0.000 1.090 132 D CB 1.570 42.400 40.800 0.051 0.000 1.244 132 D HN 0.378 nan 8.370 nan 0.000 0.636 133 R N -0.522 119.993 120.500 0.025 0.000 2.237 133 R HA 0.242 4.582 4.340 -0.000 0.000 0.195 133 R C 1.045 177.357 176.300 0.020 0.000 0.956 133 R CA 0.244 56.350 56.100 0.011 0.000 1.029 133 R CB 0.184 30.486 30.300 0.003 0.000 0.972 133 R HN 0.303 nan 8.270 nan 0.000 0.493 134 N N -0.341 118.375 118.700 0.027 0.000 2.499 134 N HA 0.029 4.769 4.740 -0.000 0.000 0.182 134 N C 0.022 175.553 175.510 0.035 0.000 1.034 134 N CA 0.468 53.533 53.050 0.026 0.000 0.882 134 N CB 0.789 39.288 38.487 0.020 0.000 1.125 134 N HN -0.098 nan 8.380 nan 0.000 0.436 135 V N 0.353 120.292 119.914 0.042 0.000 2.864 135 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 135 V C -1.416 174.713 176.094 0.059 0.000 1.073 135 V CA -0.769 61.556 62.300 0.041 0.000 0.956 135 V CB 1.848 33.685 31.823 0.023 0.000 1.023 135 V HN 0.178 nan 8.190 nan 0.000 0.435 136 A N 5.178 128.019 122.820 0.036 0.000 2.605 136 A HA 0.664 4.984 4.320 -0.000 0.000 0.293 136 A C -0.890 176.669 177.584 -0.042 0.000 1.216 136 A CA -0.383 51.652 52.037 -0.003 0.000 0.742 136 A CB 0.978 19.994 19.000 0.026 0.000 1.170 136 A HN 0.774 nan 8.150 nan 0.000 0.443 137 V N 2.645 122.523 119.914 -0.060 0.000 2.521 137 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 137 V C 0.171 176.217 176.094 -0.080 0.000 1.034 137 V CA 0.146 62.408 62.300 -0.062 0.000 1.045 137 V CB 1.045 32.837 31.823 -0.052 0.000 0.974 137 V HN 0.559 nan 8.190 nan 0.000 0.480 138 V N 5.188 125.057 119.914 -0.076 0.000 2.604 138 V HA 0.418 4.538 4.120 -0.000 0.000 0.305 138 V C -0.008 176.032 176.094 -0.090 0.000 1.043 138 V CA -1.081 61.172 62.300 -0.078 0.000 0.888 138 V CB 1.931 33.716 31.823 -0.064 0.000 0.995 138 V HN 0.831 nan 8.190 nan 0.000 0.429 139 K N 4.926 125.281 120.400 -0.075 0.000 2.268 139 K HA 0.522 4.842 4.320 -0.000 0.000 0.276 139 K C -0.667 175.889 176.600 -0.074 0.000 1.080 139 K CA -0.458 55.786 56.287 -0.073 0.000 0.910 139 K CB 0.492 32.961 32.500 -0.052 0.000 1.163 139 K HN 0.604 nan 8.250 nan 0.000 0.465 140 L N 6.148 127.306 121.223 -0.107 0.000 2.452 140 L HA 0.149 4.489 4.340 -0.000 0.000 0.267 140 L C -0.984 175.853 176.870 -0.055 0.000 1.188 140 L CA -1.696 53.081 54.840 -0.106 0.000 0.821 140 L CB 0.514 42.448 42.059 -0.208 0.000 1.102 140 L HN 0.576 nan 8.230 nan 0.000 0.470 141 P HA -0.229 nan 4.420 nan 0.000 0.218 141 P C 1.194 178.488 177.300 -0.009 0.000 1.147 141 P CA 1.638 64.734 63.100 -0.006 0.000 0.827 141 P CB 0.036 31.744 31.700 0.014 0.000 0.778 142 S N -2.179 113.511 115.700 -0.017 0.000 2.496 142 S HA 0.261 4.731 4.470 -0.000 0.000 0.224 142 S C 1.696 176.284 174.600 -0.021 0.000 0.996 142 S CA 0.676 58.868 58.200 -0.014 0.000 0.927 142 S CB -0.801 62.391 63.200 -0.013 0.000 0.774 142 S HN 0.337 nan 8.310 nan 0.000 0.524 143 G N 0.589 109.369 108.800 -0.033 0.000 2.163 143 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.213 143 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.213 143 G C -0.262 174.611 174.900 -0.045 0.000 0.991 143 G CA -0.017 45.063 45.100 -0.033 0.000 0.653 143 G HN 0.566 nan 8.290 nan 0.000 0.518 144 E N 0.626 120.789 120.200 -0.062 0.000 2.331 144 E HA 0.471 4.821 4.350 -0.000 0.000 0.272 144 E C 0.412 176.954 176.600 -0.096 0.000 1.036 144 E CA -0.616 55.739 56.400 -0.076 0.000 0.864 144 E CB 0.255 29.900 29.700 -0.092 0.000 1.035 144 E HN 0.129 nan 8.360 nan 0.000 0.408 145 M N 3.888 123.439 119.600 -0.081 0.000 2.094 145 M HA 0.212 4.692 4.480 -0.000 0.000 0.348 145 M C -0.397 175.844 176.300 -0.098 0.000 1.267 145 M CA -0.523 54.728 55.300 -0.081 0.000 1.125 145 M CB 0.227 32.794 32.600 -0.056 0.000 1.527 145 M HN 0.134 nan 8.290 nan 0.000 0.447 146 K N 3.307 123.628 120.400 -0.132 0.000 2.263 146 K HA 0.301 4.621 4.320 -0.000 0.000 0.272 146 K C -0.325 176.225 176.600 -0.085 0.000 1.033 146 K CA -0.150 56.051 56.287 -0.143 0.000 0.884 146 K CB 0.724 33.058 32.500 -0.276 0.000 1.107 146 K HN 0.418 nan 8.250 nan 0.000 0.460 147 R N 4.887 125.357 120.500 -0.051 0.000 2.441 147 R HA 0.184 4.524 4.340 -0.000 0.000 0.300 147 R C -0.296 176.002 176.300 -0.003 0.000 1.284 147 R CA -0.099 55.987 56.100 -0.023 0.000 1.069 147 R CB -0.128 30.164 30.300 -0.013 0.000 1.087 147 R HN 0.440 nan 8.270 nan 0.000 0.519 148 L N 0.951 122.175 121.223 0.002 0.000 2.399 148 L HA 0.217 4.557 4.340 -0.000 0.000 0.265 148 L C 0.655 177.549 176.870 0.039 0.000 1.089 148 L CA -0.688 54.171 54.840 0.033 0.000 0.802 148 L CB 1.006 43.092 42.059 0.046 0.000 1.180 148 L HN 0.388 nan 8.230 nan 0.000 0.454 149 D N 3.109 123.539 120.400 0.051 0.000 2.348 149 D HA 0.069 4.709 4.640 -0.000 0.000 0.253 149 D C -1.592 174.740 176.300 0.053 0.000 1.161 149 D CA -1.426 52.603 54.000 0.048 0.000 0.876 149 D CB 1.693 42.520 40.800 0.046 0.000 1.160 149 D HN 0.264 nan 8.370 nan 0.000 0.459 150 P HA -0.151 nan 4.420 nan 0.000 0.228 150 P C 0.888 178.221 177.300 0.054 0.000 1.151 150 P CA 0.685 63.828 63.100 0.071 0.000 0.770 150 P CB 0.502 32.252 31.700 0.085 0.000 0.786 151 Q N -0.402 119.424 119.800 0.042 0.000 2.425 151 Q HA 0.044 4.384 4.340 -0.000 0.000 0.204 151 Q C 0.111 176.131 176.000 0.034 0.000 0.933 151 Q CA 0.157 55.979 55.803 0.031 0.000 0.939 151 Q CB -0.995 27.758 28.738 0.024 0.000 1.044 151 Q HN 0.132 nan 8.270 nan 0.000 0.513 152 C N 2.464 121.792 119.300 0.047 0.000 2.566 152 C HA 0.318 4.778 4.460 -0.000 0.000 0.393 152 C C 0.532 175.551 174.990 0.048 0.000 1.309 152 C CA -0.650 58.403 59.018 0.057 0.000 1.801 152 C CB -0.724 27.064 27.740 0.080 0.000 2.493 152 C HN 0.404 nan 8.230 nan 0.000 0.575 153 R N 1.919 122.443 120.500 0.039 0.000 2.738 153 R HA 0.540 4.880 4.340 -0.000 0.000 0.268 153 R C 0.029 176.328 176.300 -0.002 0.000 1.062 153 R CA 0.146 56.236 56.100 -0.018 0.000 1.158 153 R CB 0.458 30.707 30.300 -0.085 0.000 1.046 153 R HN 0.884 nan 8.270 nan 0.000 0.493 154 A N 0.768 123.544 122.820 -0.073 0.000 2.605 154 A HA 0.377 4.697 4.320 -0.000 0.000 0.294 154 A C -1.091 176.456 177.584 -0.063 0.000 1.062 154 A CA -0.747 51.283 52.037 -0.012 0.000 0.682 154 A CB 1.864 20.885 19.000 0.035 0.000 1.278 154 A HN 0.538 nan 8.150 nan 0.000 0.410 155 T N 2.140 116.691 114.554 -0.004 0.000 2.767 155 T HA 0.508 4.858 4.350 -0.000 0.000 0.284 155 T C 0.194 174.905 174.700 0.017 0.000 0.973 155 T CA -0.000 62.100 62.100 0.001 0.000 0.996 155 T CB 0.335 69.236 68.868 0.056 0.000 0.927 155 T HN 0.429 nan 8.240 nan 0.000 0.456 156 I N 3.267 123.842 120.570 0.008 0.000 2.496 156 I HA 0.493 4.663 4.170 -0.000 0.000 0.285 156 I C 1.094 177.220 176.117 0.015 0.000 1.080 156 I CA 0.631 61.938 61.300 0.012 0.000 1.404 156 I CB 0.270 38.275 38.000 0.009 0.000 1.403 156 I HN 0.920 nan 8.210 nan 0.000 0.539 157 G N 4.368 113.177 108.800 0.014 0.000 2.440 157 G HA2 0.061 4.021 3.960 -0.000 0.000 0.684 157 G HA3 0.061 4.021 3.960 -0.000 0.000 0.684 157 G C -0.880 174.029 174.900 0.015 0.000 1.309 157 G CA -0.566 44.542 45.100 0.013 0.000 0.931 157 G HN 0.766 nan 8.290 nan 0.000 0.612 158 V N -1.187 118.734 119.914 0.011 0.000 2.785 158 V HA 0.818 4.938 4.120 -0.000 0.000 0.300 158 V C 1.114 177.214 176.094 0.011 0.000 1.062 158 V CA -0.691 61.616 62.300 0.011 0.000 1.029 158 V CB 1.420 33.246 31.823 0.006 0.000 1.024 158 V HN 1.346 nan 8.190 nan 0.000 0.477 159 V N 3.053 122.974 119.914 0.011 0.000 2.843 159 V HA 0.511 4.631 4.120 -0.000 0.000 0.305 159 V C 1.069 177.164 176.094 0.000 0.000 1.065 159 V CA 0.498 62.802 62.300 0.007 0.000 1.116 159 V CB 0.689 32.515 31.823 0.006 0.000 0.968 159 V HN 1.381 nan 8.190 nan 0.000 0.487 160 A N 2.818 125.636 122.820 -0.003 0.000 2.287 160 A HA 0.658 4.978 4.320 -0.000 0.000 0.273 160 A C 1.246 178.824 177.584 -0.009 0.000 1.091 160 A CA 0.216 52.250 52.037 -0.005 0.000 0.817 160 A CB 0.238 19.235 19.000 -0.005 0.000 1.069 160 A HN 2.221 nan 8.150 nan 0.000 0.492 161 G N -0.574 108.222 108.800 -0.008 0.000 2.142 161 G HA2 0.117 4.077 3.960 -0.000 0.000 0.225 161 G HA3 0.117 4.077 3.960 -0.000 0.000 0.225 161 G C 0.745 175.637 174.900 -0.013 0.000 1.015 161 G CA 0.452 45.547 45.100 -0.009 0.000 0.716 161 G HN 1.822 nan 8.290 nan 0.000 0.508 162 G N -1.181 107.612 108.800 -0.011 0.000 2.636 162 G HA2 0.542 4.502 3.960 -0.000 0.000 0.246 162 G HA3 0.542 4.502 3.960 -0.000 0.000 0.246 162 G C 1.492 176.381 174.900 -0.018 0.000 1.216 162 G CA 1.139 46.231 45.100 -0.013 0.000 0.854 162 G HN 1.924 nan 8.290 nan 0.000 0.572 163 G N -0.210 108.579 108.800 -0.019 0.000 2.225 163 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 163 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 163 G C 1.262 176.139 174.900 -0.038 0.000 1.024 163 G CA 0.896 45.981 45.100 -0.025 0.000 0.784 163 G HN 0.830 nan 8.290 nan 0.000 0.507 164 R N -0.468 120.006 120.500 -0.042 0.000 2.073 164 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 164 R C 2.362 178.604 176.300 -0.097 0.000 1.120 164 R CA 1.845 57.905 56.100 -0.065 0.000 0.967 164 R CB -0.421 29.846 30.300 -0.054 0.000 0.862 164 R HN 0.379 nan 8.270 nan 0.000 0.436 165 T N 0.969 115.480 114.554 -0.072 0.000 3.113 165 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 165 T C 0.746 175.405 174.700 -0.068 0.000 1.143 165 T CA 0.778 62.834 62.100 -0.073 0.000 1.090 165 T CB -0.061 68.791 68.868 -0.026 0.000 0.922 165 T HN 0.277 nan 8.240 nan 0.000 0.521 166 D N 0.981 121.344 120.400 -0.060 0.000 2.355 166 D HA 0.047 4.687 4.640 -0.000 0.000 0.218 166 D C 0.736 177.001 176.300 -0.058 0.000 1.004 166 D CA 0.597 54.569 54.000 -0.046 0.000 0.880 166 D CB 0.316 41.097 40.800 -0.032 0.000 0.911 166 D HN 0.398 nan 8.370 nan 0.000 0.528 167 K N 1.995 122.338 120.400 -0.096 0.000 2.244 167 K HA 0.289 4.609 4.320 -0.000 0.000 0.260 167 K C -2.450 174.052 176.600 -0.162 0.000 0.951 167 K CA -1.578 54.645 56.287 -0.107 0.000 0.826 167 K CB 2.066 34.499 32.500 -0.112 0.000 1.108 167 K HN -0.220 nan 8.250 nan 0.000 0.433 168 P HA 0.059 nan 4.420 nan 0.000 0.274 168 P C 0.001 177.237 177.300 -0.106 0.000 1.246 168 P CA -0.196 62.862 63.100 -0.070 0.000 0.795 168 P CB 0.476 32.188 31.700 0.019 0.000 1.006 169 F N -0.162 119.797 119.950 0.014 0.000 2.456 169 F HA -0.123 4.404 4.527 0.000 0.000 0.298 169 F C 2.180 177.991 175.800 0.019 0.000 1.104 169 F CA 0.769 58.775 58.000 0.010 0.000 1.435 169 F CB -0.152 38.850 39.000 0.004 0.000 1.078 169 F HN 0.023 nan 8.300 nan 0.000 0.546 170 V N -1.246 118.788 119.914 0.201 0.000 0.489 170 V HA -0.439 3.681 4.120 -0.000 0.000 0.092 170 V C 0.354 176.524 176.094 0.127 0.000 2.367 170 V CA 2.358 64.735 62.300 0.128 0.000 3.630 170 V CB -1.401 30.473 31.823 0.085 0.000 0.914 170 V HN 0.472 nan 8.190 nan 0.000 0.957 171 K N -0.370 120.115 120.400 0.143 0.000 2.443 171 K HA 0.899 5.219 4.320 -0.000 0.000 0.251 171 K C 0.597 177.256 176.600 0.099 0.000 0.972 171 K CA -0.176 56.177 56.287 0.110 0.000 0.833 171 K CB 2.383 34.935 32.500 0.086 0.000 1.317 171 K HN 0.319 nan 8.250 nan 0.000 0.441 172 A N 1.550 124.429 122.820 0.099 0.000 2.019 172 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 172 A C 1.955 179.559 177.584 0.035 0.000 1.164 172 A CA 1.841 53.962 52.037 0.140 0.000 0.644 172 A CB -1.219 17.931 19.000 0.250 0.000 0.805 172 A HN 0.952 nan 8.150 nan 0.000 0.449 173 G N 0.115 108.926 108.800 0.018 0.000 2.422 173 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 173 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 173 G C 1.395 176.259 174.900 -0.061 0.000 1.146 173 G CA 0.991 46.055 45.100 -0.060 0.000 0.769 173 G HN 0.553 nan 8.290 nan 0.000 0.547 174 N N 0.274 119.011 118.700 0.061 0.000 2.270 174 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 174 N C 2.056 177.568 175.510 0.005 0.000 1.016 174 N CA 0.546 53.698 53.050 0.169 0.000 0.870 174 N CB -0.109 38.563 38.487 0.308 0.000 0.979 174 N HN 0.169 nan 8.380 nan 0.000 0.431 175 K N 0.496 120.670 120.400 -0.376 0.000 2.116 175 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 175 K C 1.827 177.824 176.600 -1.006 0.000 1.052 175 K CA 0.662 56.374 56.287 -0.958 0.000 0.952 175 K CB -0.264 31.525 32.500 -1.185 0.000 0.729 175 K HN 0.304 nan 8.250 nan 0.000 0.446 176 H N 0.381 118.925 119.070 -0.875 0.000 2.290 176 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 176 H C 1.910 177.030 175.328 -0.347 0.000 1.087 176 H CA 2.096 57.781 56.048 -0.605 0.000 1.291 176 H CB -0.075 29.483 29.762 -0.340 0.000 1.369 176 H HN 0.231 nan 8.280 nan 0.000 0.492 177 H N 0.309 119.228 119.070 -0.251 0.000 2.422 177 H HA -0.089 4.467 4.556 -0.000 0.000 0.298 177 H C 2.278 177.488 175.328 -0.196 0.000 1.098 177 H CA 1.475 57.403 56.048 -0.200 0.000 1.315 177 H CB -0.074 29.673 29.762 -0.026 0.000 1.382 177 H HN 0.418 nan 8.280 nan 0.000 0.523 178 K N 0.187 120.533 120.400 -0.089 0.000 2.007 178 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 178 K C 2.048 178.564 176.600 -0.141 0.000 1.047 178 K CA 0.835 57.082 56.287 -0.067 0.000 0.937 178 K CB 0.020 32.513 32.500 -0.010 0.000 0.718 178 K HN 0.053 nan 8.250 nan 0.000 0.438 179 M N 1.386 120.804 119.600 -0.303 0.000 2.358 179 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 179 M C 1.845 178.062 176.300 -0.138 0.000 1.064 179 M CA 1.317 56.472 55.300 -0.243 0.000 1.093 179 M CB 0.011 32.377 32.600 -0.390 0.000 1.401 179 M HN 0.035 nan 8.290 nan 0.000 0.440 180 K N -0.463 119.816 120.400 -0.201 0.000 2.211 180 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 180 K C 1.325 177.900 176.600 -0.041 0.000 1.050 180 K CA 1.308 57.509 56.287 -0.144 0.000 0.945 180 K CB 0.012 32.371 32.500 -0.234 0.000 0.732 180 K HN 0.324 nan 8.250 nan 0.000 0.451 181 A N 0.711 123.525 122.820 -0.010 0.000 2.307 181 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 181 A C 0.194 177.879 177.584 0.168 0.000 1.228 181 A CA -0.175 51.910 52.037 0.080 0.000 0.857 181 A CB 0.078 19.132 19.000 0.089 0.000 0.897 181 A HN 0.029 nan 8.150 nan 0.000 0.495 182 R N -1.990 118.574 120.500 0.107 0.000 3.029 182 R HA 0.506 4.846 4.340 -0.000 0.000 0.239 182 R C 0.568 176.949 176.300 0.136 0.000 1.351 182 R CA -0.312 55.876 56.100 0.145 0.000 1.052 182 R CB 0.236 30.578 30.300 0.069 0.000 1.354 182 R HN 0.071 nan 8.270 nan 0.000 0.499 183 G N 0.719 109.606 108.800 0.145 0.000 3.709 183 G HA2 0.217 4.177 3.960 -0.000 0.000 0.272 183 G HA3 0.217 4.177 3.960 -0.000 0.000 0.272 183 G C -0.649 174.330 174.900 0.131 0.000 1.259 183 G CA 0.024 45.203 45.100 0.132 0.000 1.512 183 G HN 0.368 nan 8.290 nan 0.000 0.625 184 T N -1.098 113.528 114.554 0.119 0.000 2.893 184 T HA 0.512 4.862 4.350 -0.000 0.000 0.293 184 T C -0.652 174.139 174.700 0.152 0.000 1.027 184 T CA -0.977 61.212 62.100 0.149 0.000 0.988 184 T CB 2.723 71.676 68.868 0.142 0.000 1.043 184 T HN 0.124 nan 8.240 nan 0.000 0.461 185 K N 1.226 121.739 120.400 0.188 0.000 2.234 185 K HA 0.534 4.854 4.320 -0.000 0.000 0.282 185 K C -1.766 174.970 176.600 0.226 0.000 1.039 185 K CA -0.630 55.739 56.287 0.137 0.000 0.928 185 K CB 0.650 33.237 32.500 0.145 0.000 1.039 185 K HN 0.734 nan 8.250 nan 0.000 0.470 186 W N 6.391 127.688 121.300 -0.005 0.000 3.138 186 W HA 0.439 5.099 4.660 0.000 0.000 0.331 186 W C -2.248 174.271 176.519 -0.001 0.000 1.166 186 W CA -1.495 55.847 57.345 -0.005 0.000 1.212 186 W CB 1.202 30.649 29.460 -0.021 0.000 1.399 186 W HN 0.643 nan 8.180 nan 0.000 0.514 187 P HA 0.302 nan 4.420 nan 0.000 0.279 187 P C -1.119 175.831 177.300 -0.582 0.000 1.282 187 P CA -0.265 62.060 63.100 -1.291 0.000 0.788 187 P CB 0.970 31.892 31.700 -1.297 0.000 1.139 188 N N -0.157 118.244 118.700 -0.497 0.000 2.501 188 N HA 0.242 4.982 4.740 -0.000 0.000 0.245 188 N C -0.672 174.730 175.510 -0.180 0.000 0.974 188 N CA -0.341 52.580 53.050 -0.215 0.000 0.941 188 N CB 1.504 39.932 38.487 -0.099 0.000 1.122 188 N HN 0.115 nan 8.380 nan 0.000 0.507 189 V N 3.002 122.830 119.914 -0.143 0.000 2.461 189 V HA 0.237 4.357 4.120 -0.000 0.000 0.275 189 V C 0.870 176.900 176.094 -0.107 0.000 1.047 189 V CA -0.639 61.589 62.300 -0.120 0.000 0.955 189 V CB 0.718 32.480 31.823 -0.102 0.000 0.988 189 V HN 0.468 nan 8.190 nan 0.000 0.471 190 R N 3.098 123.542 120.500 -0.093 0.000 2.537 190 R HA 0.246 4.586 4.340 -0.000 0.000 0.280 190 R C 1.628 177.835 176.300 -0.155 0.000 1.058 190 R CA 0.645 56.692 56.100 -0.089 0.000 1.057 190 R CB 0.371 30.645 30.300 -0.044 0.000 0.973 190 R HN 0.936 nan 8.270 nan 0.000 0.438 191 G N 1.500 110.128 108.800 -0.285 0.000 2.479 191 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 191 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 191 G C 0.992 175.762 174.900 -0.217 0.000 1.115 191 G CA 0.556 45.263 45.100 -0.654 0.000 0.757 191 G HN 0.418 nan 8.290 nan 0.000 0.560 192 V N 0.636 120.531 119.914 -0.033 0.000 2.871 192 V HA 0.093 4.213 4.120 -0.000 0.000 0.256 192 V C 2.870 178.968 176.094 0.008 0.000 1.082 192 V CA 1.481 63.801 62.300 0.033 0.000 1.105 192 V CB -0.038 31.801 31.823 0.027 0.000 0.713 192 V HN 0.433 nan 8.190 nan 0.000 0.473 193 A N -0.923 121.883 122.820 -0.023 0.000 2.251 193 A HA 0.315 4.635 4.320 -0.000 0.000 0.209 193 A C 1.176 178.750 177.584 -0.015 0.000 1.187 193 A CA 0.236 52.262 52.037 -0.018 0.000 0.823 193 A CB -0.201 18.779 19.000 -0.032 0.000 0.846 193 A HN 0.443 nan 8.150 nan 0.000 0.486 194 M N -0.028 119.561 119.600 -0.018 0.000 2.369 194 M HA 0.254 4.734 4.480 -0.000 0.000 0.291 194 M C -0.226 176.090 176.300 0.028 0.000 1.178 194 M CA -0.470 54.830 55.300 -0.000 0.000 0.996 194 M CB 0.150 32.746 32.600 -0.006 0.000 1.472 194 M HN 0.132 nan 8.290 nan 0.000 0.496 195 N N 0.056 118.776 118.700 0.033 0.000 2.463 195 N HA 0.262 5.002 4.740 -0.000 0.000 0.270 195 N C 0.606 176.147 175.510 0.052 0.000 1.205 195 N CA -0.029 53.043 53.050 0.036 0.000 0.974 195 N CB 1.341 39.843 38.487 0.026 0.000 1.197 195 N HN 0.728 nan 8.380 nan 0.000 0.504 196 A N 0.996 123.843 122.820 0.045 0.000 1.978 196 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 196 A C 2.012 179.619 177.584 0.037 0.000 1.170 196 A CA 1.294 53.359 52.037 0.046 0.000 0.636 196 A CB -0.591 18.429 19.000 0.034 0.000 0.810 196 A HN 0.479 nan 8.150 nan 0.000 0.448 197 V N -0.115 119.817 119.914 0.030 0.000 2.809 197 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 197 V C 1.367 177.475 176.094 0.023 0.000 1.080 197 V CA 2.355 64.668 62.300 0.020 0.000 1.102 197 V CB -0.433 31.400 31.823 0.016 0.000 0.705 197 V HN 0.556 nan 8.190 nan 0.000 0.475 198 D N -1.987 118.439 120.400 0.044 0.000 2.392 198 D HA 0.156 4.796 4.640 -0.000 0.000 0.206 198 D C 0.196 176.563 176.300 0.111 0.000 1.046 198 D CA 0.304 54.340 54.000 0.060 0.000 0.865 198 D CB 0.630 41.465 40.800 0.058 0.000 0.969 198 D HN 0.614 nan 8.370 nan 0.000 0.509 199 H N -1.716 117.339 119.070 -0.025 0.000 3.068 199 H HA 0.178 4.734 4.556 0.000 0.000 0.342 199 H C -2.261 173.039 175.328 -0.048 0.000 1.284 199 H CA -0.880 55.135 56.048 -0.055 0.000 1.181 199 H CB 2.143 31.879 29.762 -0.044 0.000 1.898 199 H HN -0.335 nan 8.280 nan 0.000 0.540 200 P HA -0.037 nan 4.420 nan 0.000 0.222 200 P C 0.362 177.780 177.300 0.197 0.000 1.147 200 P CA 1.325 64.340 63.100 -0.143 0.000 0.790 200 P CB 0.186 31.670 31.700 -0.360 0.000 0.780 201 F N -1.804 118.276 119.950 0.216 0.000 2.664 201 F HA 0.273 4.800 4.527 -0.000 0.000 0.303 201 F C 1.615 177.451 175.800 0.060 0.000 1.092 201 F CA -0.953 57.124 58.000 0.129 0.000 1.305 201 F CB 0.306 39.404 39.000 0.163 0.000 1.054 201 F HN -0.126 nan 8.300 nan 0.000 0.565 202 G N 0.232 109.188 108.800 0.260 0.000 2.562 202 G HA2 0.490 4.450 3.960 -0.000 0.000 0.275 202 G HA3 0.490 4.450 3.960 -0.000 0.000 0.275 202 G C 0.296 175.240 174.900 0.074 0.000 1.196 202 G CA 0.405 45.586 45.100 0.135 0.000 0.908 202 G HN 0.450 nan 8.290 nan 0.000 0.524 203 G N -1.235 107.597 108.800 0.054 0.000 2.508 203 G HA2 0.503 4.463 3.960 -0.000 0.000 0.220 203 G HA3 0.503 4.463 3.960 -0.000 0.000 0.220 203 G C 0.723 175.652 174.900 0.049 0.000 1.287 203 G CA 0.568 45.694 45.100 0.043 0.000 0.916 203 G HN 2.902 nan 8.290 nan 0.000 0.574 204 G N -1.968 106.868 108.800 0.060 0.000 2.785 204 G HA2 0.385 4.345 3.960 -0.000 0.000 0.685 204 G HA3 0.385 4.345 3.960 -0.000 0.000 0.685 204 G C 1.387 176.341 174.900 0.090 0.000 1.480 204 G CA 0.842 46.007 45.100 0.108 0.000 0.915 204 G HN 2.434 nan 8.290 nan 0.000 0.576 205 G N 0.324 109.174 108.800 0.083 0.000 2.650 205 G HA2 0.382 4.342 3.960 -0.000 0.000 0.214 205 G HA3 0.382 4.342 3.960 -0.000 0.000 0.214 205 G C 0.868 175.789 174.900 0.035 0.000 1.136 205 G CA 1.548 46.674 45.100 0.043 0.000 0.789 205 G HN 1.150 nan 8.290 nan 0.000 0.536 206 R N -1.357 119.179 120.500 0.060 0.000 3.003 206 R HA 0.545 4.885 4.340 -0.000 0.000 0.251 206 R C -1.266 175.109 176.300 0.126 0.000 1.265 206 R CA -0.902 55.223 56.100 0.042 0.000 1.026 206 R CB 0.757 31.033 30.300 -0.041 0.000 1.307 206 R HN -0.012 nan 8.270 nan 0.000 0.475 207 Q N 0.718 120.577 119.800 0.099 0.000 2.347 207 Q HA 0.336 4.676 4.340 -0.000 0.000 0.262 207 Q C -1.328 174.782 176.000 0.183 0.000 0.980 207 Q CA -0.485 55.389 55.803 0.120 0.000 0.867 207 Q CB 1.406 30.174 28.738 0.049 0.000 1.242 207 Q HN 0.780 nan 8.270 nan 0.000 0.453 208 H N 0.014 119.053 119.070 -0.051 0.000 3.005 208 H HA 0.459 5.015 4.556 -0.000 0.000 0.311 208 H C -3.086 172.157 175.328 -0.143 0.000 1.366 208 H CA -1.861 54.131 56.048 -0.094 0.000 1.210 208 H CB 0.811 30.528 29.762 -0.075 0.000 1.894 208 H HN 0.282 nan 8.280 nan 0.000 0.520 209 P HA 0.156 nan 4.420 nan 0.000 0.281 209 P C 0.632 177.615 177.300 -0.530 0.000 1.249 209 P CA 0.047 62.741 63.100 -0.676 0.000 0.810 209 P CB 1.838 32.798 31.700 -1.234 0.000 1.008 210 G N 2.523 111.134 108.800 -0.315 0.000 2.464 210 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.214 210 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.214 210 G C 0.539 175.383 174.900 -0.094 0.000 1.218 210 G CA 0.518 45.508 45.100 -0.183 0.000 0.794 210 G HN 0.463 nan 8.290 nan 0.000 0.542 211 K N 0.666 121.055 120.400 -0.019 0.000 2.209 211 K HA 0.365 4.685 4.320 -0.000 0.000 0.238 211 K C -2.418 174.170 176.600 -0.020 0.000 1.028 211 K CA -1.714 54.583 56.287 0.017 0.000 0.935 211 K CB 0.734 33.283 32.500 0.082 0.000 1.162 211 K HN 0.056 nan 8.250 nan 0.000 0.485 212 P HA 0.068 nan 4.420 nan 0.000 0.275 212 P C -0.363 176.972 177.300 0.059 0.000 1.228 212 P CA -0.095 63.004 63.100 -0.002 0.000 0.786 212 P CB 0.840 32.550 31.700 0.016 0.000 0.927 213 K N 0.531 120.947 120.400 0.028 0.000 2.152 213 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 213 K C 0.717 177.438 176.600 0.203 0.000 1.048 213 K CA 1.059 57.454 56.287 0.181 0.000 0.933 213 K CB -0.289 32.269 32.500 0.097 0.000 0.721 213 K HN 0.438 nan 8.250 nan 0.000 0.447 214 S N 1.201 116.966 115.700 0.109 0.000 2.510 214 S HA 0.158 4.628 4.470 -0.000 0.000 0.279 214 S C -0.143 174.501 174.600 0.074 0.000 1.284 214 S CA -0.353 57.896 58.200 0.081 0.000 1.059 214 S CB 0.549 63.779 63.200 0.051 0.000 0.901 214 S HN 0.098 nan 8.310 nan 0.000 0.491 215 I N 2.216 122.821 120.570 0.058 0.000 2.646 215 I HA 0.405 4.575 4.170 -0.000 0.000 0.299 215 I C 0.265 176.393 176.117 0.019 0.000 1.036 215 I CA -0.311 61.010 61.300 0.035 0.000 1.074 215 I CB 2.044 40.055 38.000 0.018 0.000 1.258 215 I HN 0.586 nan 8.210 nan 0.000 0.430 216 S N 4.631 120.337 115.700 0.011 0.000 2.568 216 S HA 0.130 4.600 4.470 -0.000 0.000 0.282 216 S C 1.308 175.907 174.600 -0.000 0.000 1.338 216 S CA -0.021 58.182 58.200 0.005 0.000 1.045 216 S CB 0.466 63.668 63.200 0.002 0.000 0.873 216 S HN 0.648 nan 8.310 nan 0.000 0.516 217 R N 2.160 122.661 120.500 0.001 0.000 2.189 217 R HA 0.055 4.395 4.340 -0.000 0.000 0.218 217 R C 0.752 177.048 176.300 -0.006 0.000 1.074 217 R CA 0.700 56.799 56.100 -0.002 0.000 0.991 217 R CB -0.577 29.724 30.300 0.001 0.000 0.883 217 R HN 0.646 nan 8.270 nan 0.000 0.457 218 N N 0.572 119.268 118.700 -0.006 0.000 2.398 218 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 218 N C 0.026 175.528 175.510 -0.014 0.000 1.122 218 N CA 0.137 53.182 53.050 -0.009 0.000 0.866 218 N CB 0.342 38.826 38.487 -0.006 0.000 0.970 218 N HN 0.052 nan 8.380 nan 0.000 0.462 219 A N 2.880 125.690 122.820 -0.017 0.000 2.488 219 A HA 0.239 4.559 4.320 -0.000 0.000 0.249 219 A C -1.859 175.705 177.584 -0.035 0.000 1.083 219 A CA -0.842 51.179 52.037 -0.027 0.000 0.768 219 A CB -0.029 18.952 19.000 -0.031 0.000 1.017 219 A HN 0.033 nan 8.150 nan 0.000 0.496 220 P HA 0.212 nan 4.420 nan 0.000 0.274 220 P C -2.790 174.476 177.300 -0.058 0.000 1.231 220 P CA -1.501 61.574 63.100 -0.043 0.000 0.790 220 P CB 0.091 31.767 31.700 -0.040 0.000 0.951 221 P HA 0.089 nan 4.420 nan 0.000 0.269 221 P C 0.691 177.942 177.300 -0.083 0.000 1.263 221 P CA 0.712 63.771 63.100 -0.069 0.000 0.813 221 P CB -0.243 31.421 31.700 -0.059 0.000 0.868 222 G N 3.627 112.361 108.800 -0.109 0.000 2.613 222 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.199 222 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.199 222 G C 0.856 175.654 174.900 -0.169 0.000 0.991 222 G CA -0.270 44.752 45.100 -0.131 0.000 0.756 222 G HN 0.536 nan 8.290 nan 0.000 0.515 223 R N 0.177 120.586 120.500 -0.152 0.000 2.521 223 R HA 0.312 4.652 4.340 -0.000 0.000 0.289 223 R C 0.550 176.750 176.300 -0.166 0.000 0.936 223 R CA -0.135 55.869 56.100 -0.160 0.000 1.089 223 R CB 0.205 30.445 30.300 -0.098 0.000 1.348 223 R HN 0.064 nan 8.270 nan 0.000 0.536 224 K N 2.177 122.488 120.400 -0.148 0.000 2.187 224 K HA 0.130 4.450 4.320 -0.000 0.000 0.242 224 K C -0.626 175.883 176.600 -0.151 0.000 1.179 224 K CA -0.260 55.956 56.287 -0.118 0.000 1.097 224 K CB 0.515 32.969 32.500 -0.077 0.000 1.634 224 K HN 0.060 nan 8.250 nan 0.000 0.335 225 V N -1.256 118.526 119.914 -0.221 0.000 3.113 225 V HA 0.882 5.002 4.120 -0.000 0.000 0.316 225 V C 0.604 176.601 176.094 -0.163 0.000 1.125 225 V CA -0.042 62.097 62.300 -0.269 0.000 1.026 225 V CB 1.156 32.628 31.823 -0.584 0.000 1.080 225 V HN 0.725 nan 8.190 nan 0.000 0.444 226 G N 1.601 110.378 108.800 -0.038 0.000 2.523 226 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.271 226 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.271 226 G C -0.549 174.426 174.900 0.126 0.000 1.146 226 G CA 0.417 45.631 45.100 0.191 0.000 0.961 226 G HN 1.087 nan 8.290 nan 0.000 0.549 227 D N 1.803 122.285 120.400 0.137 0.000 2.441 227 D HA 0.453 5.093 4.640 -0.000 0.000 0.221 227 D C 0.600 176.936 176.300 0.059 0.000 1.156 227 D CA -0.020 54.032 54.000 0.087 0.000 0.896 227 D CB 0.266 41.116 40.800 0.083 0.000 1.028 227 D HN 0.512 nan 8.370 nan 0.000 0.509 228 I N 1.534 122.128 120.570 0.040 0.000 2.494 228 I HA 0.075 4.245 4.170 -0.000 0.000 0.289 228 I C 1.049 177.179 176.117 0.022 0.000 1.106 228 I CA -0.210 61.104 61.300 0.022 0.000 1.369 228 I CB 0.239 38.246 38.000 0.011 0.000 1.410 228 I HN 0.425 nan 8.210 nan 0.000 0.523 229 A N 4.517 127.350 122.820 0.021 0.000 2.687 229 A HA -0.177 4.143 4.320 -0.000 0.000 0.299 229 A C 0.782 178.378 177.584 0.021 0.000 1.497 229 A CA 0.674 52.722 52.037 0.018 0.000 0.751 229 A CB -2.158 16.849 19.000 0.013 0.000 1.048 229 A HN 0.870 nan 8.150 nan 0.000 0.464 230 S N -0.919 114.797 115.700 0.026 0.000 2.533 230 S HA 0.411 4.881 4.470 -0.000 0.000 0.282 230 S C 0.806 175.419 174.600 0.021 0.000 1.304 230 S CA 0.172 58.388 58.200 0.026 0.000 1.063 230 S CB 1.215 64.434 63.200 0.032 0.000 0.881 230 S HN 0.531 nan 8.310 nan 0.000 0.493 231 K N 1.894 122.304 120.400 0.018 0.000 2.365 231 K HA 0.084 4.404 4.320 -0.000 0.000 0.197 231 K C 0.796 177.405 176.600 0.014 0.000 1.042 231 K CA 0.476 56.772 56.287 0.014 0.000 0.987 231 K CB -0.018 32.490 32.500 0.012 0.000 0.779 231 K HN 0.881 nan 8.250 nan 0.000 0.484 232 R N -1.347 119.163 120.500 0.017 0.000 2.829 232 R HA 0.233 4.573 4.340 -0.000 0.000 0.284 232 R C -1.250 175.062 176.300 0.019 0.000 1.006 232 R CA -0.905 55.205 56.100 0.016 0.000 0.844 232 R CB 0.632 30.940 30.300 0.013 0.000 1.309 232 R HN -0.025 nan 8.270 nan 0.000 0.494 233 T N -2.600 111.965 114.554 0.018 0.000 2.696 233 T HA 0.822 5.172 4.350 -0.000 0.000 0.291 233 T C 0.493 175.203 174.700 0.017 0.000 1.095 233 T CA -0.426 61.687 62.100 0.021 0.000 1.026 233 T CB 1.142 70.024 68.868 0.022 0.000 1.390 233 T HN 1.758 nan 8.240 nan 0.000 0.513 234 G N 0.164 108.974 108.800 0.018 0.000 2.829 234 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.628 234 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.628 234 G C 0.115 175.024 174.900 0.015 0.000 1.412 234 G CA 0.144 45.253 45.100 0.015 0.000 0.864 234 G HN 0.876 nan 8.290 nan 0.000 0.544 235 R N 0.353 120.861 120.500 0.013 0.000 1.986 235 R HA 0.298 4.638 4.340 -0.000 0.000 0.208 235 R C 2.280 178.586 176.300 0.010 0.000 1.376 235 R CA 0.727 56.835 56.100 0.013 0.000 1.075 235 R CB -0.727 29.580 30.300 0.013 0.000 0.925 235 R HN 0.824 nan 8.270 nan 0.000 0.475 236 G N -0.320 108.486 108.800 0.009 0.000 2.580 236 G HA2 0.401 4.361 3.960 -0.000 0.000 0.225 236 G HA3 0.401 4.361 3.960 -0.000 0.000 0.225 236 G C 0.039 174.943 174.900 0.007 0.000 1.521 236 G CA 0.205 45.310 45.100 0.008 0.000 1.068 236 G HN 0.607 nan 8.290 nan 0.000 0.564 237 G N 0.000 108.804 108.800 0.006 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 45.103 45.100 0.005 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925