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 3cc2_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 -0.013 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 R N 0.055 120.548 120.500 -0.011 0.000 2.720 2 R HA 0.583 4.923 4.340 -0.000 0.000 0.272 2 R C -0.029 176.259 176.300 -0.020 0.000 0.991 2 R CA -0.971 55.123 56.100 -0.010 0.000 1.010 2 R CB 1.185 31.486 30.300 0.001 0.000 1.141 2 R HN 0.348 nan 8.270 nan 0.000 0.494 3 R N 2.169 122.656 120.500 -0.021 0.000 2.570 3 R HA 0.094 4.434 4.340 -0.000 0.000 0.277 3 R C 0.641 176.922 176.300 -0.031 0.000 1.039 3 R CA -0.013 56.065 56.100 -0.035 0.000 1.065 3 R CB -0.181 30.098 30.300 -0.036 0.000 0.964 3 R HN 0.608 nan 8.270 nan 0.000 0.428 4 I N -1.015 119.523 120.570 -0.053 0.000 3.079 4 I HA -0.005 4.165 4.170 -0.000 0.000 0.295 4 I C 1.655 177.759 176.117 -0.023 0.000 1.094 4 I CA -0.540 60.739 61.300 -0.034 0.000 1.295 4 I CB 0.595 38.539 38.000 -0.094 0.000 1.443 4 I HN 0.585 nan 8.210 nan 0.000 0.607 5 Q N 2.623 122.437 119.800 0.023 0.000 2.112 5 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 5 Q C 1.924 177.877 176.000 -0.079 0.000 0.987 5 Q CA 2.430 58.247 55.803 0.023 0.000 0.858 5 Q CB -0.483 28.309 28.738 0.090 0.000 0.905 5 Q HN 1.056 nan 8.270 nan 0.000 0.420 6 G N -0.130 108.630 108.800 -0.067 0.000 2.479 6 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 6 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 6 G C 1.115 175.917 174.900 -0.163 0.000 1.115 6 G CA 0.747 45.782 45.100 -0.108 0.000 0.757 6 G HN 0.438 nan 8.290 nan 0.000 0.560 7 Q N -0.728 118.984 119.800 -0.147 0.000 2.212 7 Q HA 0.080 4.420 4.340 -0.000 0.000 0.199 7 Q C 2.772 178.652 176.000 -0.199 0.000 0.950 7 Q CA 0.312 56.028 55.803 -0.144 0.000 0.863 7 Q CB 0.061 28.739 28.738 -0.100 0.000 0.944 7 Q HN 0.191 nan 8.270 nan 0.000 0.465 8 R N 0.641 120.994 120.500 -0.244 0.000 2.115 8 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 8 R C 1.995 177.851 176.300 -0.741 0.000 1.111 8 R CA 1.072 56.985 56.100 -0.312 0.000 0.976 8 R CB -0.147 30.077 30.300 -0.128 0.000 0.870 8 R HN 0.138 nan 8.270 nan 0.000 0.445 9 R N -0.875 119.011 120.500 -1.023 0.000 2.097 9 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 9 R C 2.246 178.268 176.300 -0.463 0.000 1.135 9 R CA 1.724 57.165 56.100 -1.099 0.000 0.934 9 R CB -0.887 29.079 30.300 -0.557 0.000 0.846 9 R HN 0.413 nan 8.270 nan 0.000 0.431 10 G N 0.827 109.460 108.800 -0.279 0.000 2.485 10 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.221 10 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.221 10 G C 1.257 176.099 174.900 -0.097 0.000 1.115 10 G CA 0.656 45.670 45.100 -0.143 0.000 0.751 10 G HN 0.340 nan 8.290 nan 0.000 0.567 11 R N 0.000 120.435 120.500 -0.109 0.000 2.285 11 R HA 0.101 4.441 4.340 -0.000 0.000 0.213 11 R C 1.877 178.180 176.300 0.005 0.000 1.068 11 R CA 0.451 56.527 56.100 -0.040 0.000 1.004 11 R CB -0.221 30.064 30.300 -0.024 0.000 0.873 11 R HN 0.390 nan 8.270 nan 0.000 0.467 12 G N 1.934 110.745 108.800 0.018 0.000 2.221 12 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.265 12 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.265 12 G C 0.315 175.285 174.900 0.116 0.000 1.041 12 G CA 0.556 45.699 45.100 0.073 0.000 0.807 12 G HN 0.474 nan 8.290 nan 0.000 0.502 13 T N -2.727 111.940 114.554 0.189 0.000 2.766 13 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 13 T C 1.643 176.424 174.700 0.136 0.000 1.024 13 T CA 0.729 62.927 62.100 0.163 0.000 1.018 13 T CB 1.574 70.554 68.868 0.187 0.000 1.002 13 T HN 0.757 nan 8.240 nan 0.000 0.532 14 S N 0.616 116.349 115.700 0.054 0.000 2.372 14 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 14 S C 2.085 176.659 174.600 -0.043 0.000 1.044 14 S CA 2.303 60.507 58.200 0.007 0.000 1.050 14 S CB -1.460 61.731 63.200 -0.015 0.000 0.901 14 S HN 0.864 nan 8.310 nan 0.000 0.447 15 T N 0.645 115.115 114.554 -0.140 0.000 2.778 15 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 15 T C 1.142 175.562 174.700 -0.466 0.000 1.050 15 T CA 1.670 63.547 62.100 -0.372 0.000 1.137 15 T CB -0.424 68.063 68.868 -0.636 0.000 0.860 15 T HN 0.557 nan 8.240 nan 0.000 0.468 16 F N 0.214 120.172 119.950 0.014 0.000 2.746 16 F HA 0.323 4.850 4.527 -0.000 0.000 0.297 16 F C 1.423 177.232 175.800 0.015 0.000 1.113 16 F CA -0.465 57.545 58.000 0.017 0.000 1.367 16 F CB 0.064 39.073 39.000 0.015 0.000 1.111 16 F HN -0.223 nan 8.300 nan 0.000 0.590 17 R N 0.991 121.571 120.500 0.134 0.000 2.615 17 R HA 0.544 4.884 4.340 -0.000 0.000 0.270 17 R C 0.114 176.434 176.300 0.035 0.000 1.081 17 R CA -0.306 55.843 56.100 0.081 0.000 1.154 17 R CB 0.674 31.007 30.300 0.055 0.000 1.063 17 R HN 0.083 nan 8.270 nan 0.000 0.519 18 A N 3.260 126.089 122.820 0.014 0.000 2.340 18 A HA 0.285 4.605 4.320 -0.000 0.000 0.268 18 A C -1.906 175.557 177.584 -0.201 0.000 1.100 18 A CA -1.420 50.587 52.037 -0.049 0.000 0.803 18 A CB 0.185 19.200 19.000 0.025 0.000 1.043 18 A HN 0.536 nan 8.150 nan 0.000 0.488 19 P HA 0.073 nan 4.420 nan 0.000 0.232 19 P C 0.555 177.360 177.300 -0.825 0.000 1.738 19 P CA 0.105 62.953 63.100 -0.420 0.000 0.948 19 P CB -0.071 31.413 31.700 -0.361 0.000 1.943 20 S N 1.380 116.720 115.700 -0.600 0.000 2.380 20 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 20 S C 1.797 176.214 174.600 -0.305 0.000 1.043 20 S CA 1.666 59.555 58.200 -0.518 0.000 1.038 20 S CB -1.093 62.026 63.200 -0.135 0.000 0.872 20 S HN 0.640 nan 8.310 nan 0.000 0.456 21 H N 0.460 119.423 119.070 -0.179 0.000 2.543 21 H HA 0.131 4.687 4.556 -0.000 0.000 0.286 21 H C 1.728 177.022 175.328 -0.056 0.000 1.037 21 H CA 0.944 56.942 56.048 -0.082 0.000 1.250 21 H CB -0.281 29.444 29.762 -0.061 0.000 1.373 21 H HN 0.319 nan 8.280 nan 0.000 0.580 22 R N -0.362 119.775 120.500 -0.606 0.000 2.362 22 R HA 0.170 4.510 4.340 -0.000 0.000 0.227 22 R C -0.157 176.137 176.300 -0.011 0.000 0.905 22 R CA -0.232 55.671 56.100 -0.329 0.000 1.067 22 R CB 0.422 30.466 30.300 -0.426 0.000 1.078 22 R HN 0.285 nan 8.270 nan 0.000 0.516 23 Y N 0.384 120.617 120.300 -0.111 0.000 2.301 23 Y HA 0.031 4.581 4.550 -0.000 0.000 0.328 23 Y C 1.438 177.315 175.900 -0.039 0.000 1.242 23 Y CA -0.554 57.507 58.100 -0.064 0.000 1.323 23 Y CB 1.190 39.618 38.460 -0.054 0.000 1.266 23 Y HN -0.143 nan 8.280 nan 0.000 0.527 24 K N 1.717 122.183 120.400 0.110 0.000 2.056 24 K HA 0.277 4.597 4.320 -0.000 0.000 0.205 24 K C -0.165 176.454 176.600 0.032 0.000 1.035 24 K CA 0.660 56.976 56.287 0.047 0.000 0.955 24 K CB 0.204 32.709 32.500 0.009 0.000 0.769 24 K HN 0.608 nan 8.250 nan 0.000 0.447 25 A N 1.381 124.200 122.820 -0.002 0.000 2.549 25 A HA 0.264 4.584 4.320 -0.000 0.000 0.297 25 A C -1.929 175.638 177.584 -0.028 0.000 1.061 25 A CA -0.703 51.331 52.037 -0.004 0.000 0.690 25 A CB 1.553 20.550 19.000 -0.004 0.000 1.287 25 A HN 0.224 nan 8.150 nan 0.000 0.402 26 D N 1.766 122.157 120.400 -0.016 0.000 2.393 26 D HA 0.388 5.028 4.640 -0.000 0.000 0.232 26 D C -0.386 175.885 176.300 -0.049 0.000 1.192 26 D CA -0.090 53.891 54.000 -0.032 0.000 0.882 26 D CB 0.049 40.840 40.800 -0.016 0.000 1.038 26 D HN 0.392 nan 8.370 nan 0.000 0.499 27 L N 4.172 125.351 121.223 -0.073 0.000 2.505 27 L HA 0.197 4.537 4.340 -0.000 0.000 0.279 27 L C 0.488 177.280 176.870 -0.129 0.000 1.211 27 L CA 0.262 55.052 54.840 -0.084 0.000 1.059 27 L CB -0.389 41.616 42.059 -0.091 0.000 1.340 27 L HN 0.424 nan 8.230 nan 0.000 0.447 28 E N 0.821 120.957 120.200 -0.108 0.000 2.244 28 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 28 E C -0.656 175.889 176.600 -0.092 0.000 0.914 28 E CA -1.069 55.239 56.400 -0.154 0.000 0.794 28 E CB 1.714 31.357 29.700 -0.095 0.000 1.210 28 E HN 0.335 nan 8.360 nan 0.000 0.414 29 H N 1.571 120.624 119.070 -0.028 0.000 2.790 29 H HA 0.118 4.674 4.556 -0.000 0.000 0.358 29 H C 0.325 175.619 175.328 -0.057 0.000 1.103 29 H CA 0.374 56.406 56.048 -0.027 0.000 1.426 29 H CB 0.469 30.216 29.762 -0.025 0.000 1.424 29 H HN 0.229 nan 8.280 nan 0.000 0.599 30 R N 1.649 122.177 120.500 0.047 0.000 2.738 30 R HA 0.106 4.445 4.340 -0.000 0.000 0.268 30 R C 0.009 176.263 176.300 -0.076 0.000 1.062 30 R CA -0.140 55.900 56.100 -0.101 0.000 1.158 30 R CB 0.623 30.731 30.300 -0.319 0.000 1.046 30 R HN 0.520 nan 8.270 nan 0.000 0.493 31 K N 1.329 121.672 120.400 -0.095 0.000 2.213 31 K HA 0.327 4.647 4.320 -0.000 0.000 0.270 31 K C -1.054 175.495 176.600 -0.086 0.000 1.002 31 K CA -0.492 55.755 56.287 -0.068 0.000 0.868 31 K CB 1.874 34.343 32.500 -0.051 0.000 1.093 31 K HN 0.171 nan 8.250 nan 0.000 0.454 32 V N 3.381 123.255 119.914 -0.066 0.000 2.540 32 V HA 0.074 4.194 4.120 -0.000 0.000 0.302 32 V C 0.508 176.579 176.094 -0.038 0.000 1.035 32 V CA -0.731 61.533 62.300 -0.059 0.000 0.873 32 V CB 1.595 33.384 31.823 -0.056 0.000 0.992 32 V HN 0.752 nan 8.190 nan 0.000 0.428 33 E N 1.901 122.081 120.200 -0.033 0.000 2.049 33 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 33 E C 0.626 177.215 176.600 -0.018 0.000 1.007 33 E CA 1.700 58.087 56.400 -0.022 0.000 0.809 33 E CB 0.132 29.821 29.700 -0.019 0.000 0.749 33 E HN 0.789 nan 8.360 nan 0.000 0.450 34 D N -5.044 115.347 120.400 -0.017 0.000 2.926 34 D HA 0.181 4.821 4.640 -0.000 0.000 0.321 34 D C 0.479 176.774 176.300 -0.009 0.000 1.325 34 D CA 0.425 54.418 54.000 -0.012 0.000 0.735 34 D CB 0.261 41.056 40.800 -0.008 0.000 1.291 34 D HN 0.247 nan 8.370 nan 0.000 0.445 35 G N 1.169 109.966 108.800 -0.005 0.000 2.708 35 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.229 35 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.229 35 G C 0.601 175.501 174.900 0.001 0.000 1.236 35 G CA 1.541 46.640 45.100 -0.001 0.000 0.749 35 G HN 1.467 nan 8.290 nan 0.000 0.515 36 D N -2.305 118.094 120.400 -0.001 0.000 2.661 36 D HA -0.203 4.437 4.640 -0.000 0.000 0.183 36 D C 1.151 177.459 176.300 0.014 0.000 0.935 36 D CA 2.002 56.004 54.000 0.003 0.000 1.004 36 D CB -1.851 38.952 40.800 0.005 0.000 1.053 36 D HN 1.792 nan 8.370 nan 0.000 0.459 37 V N -0.353 119.569 119.914 0.013 0.000 2.942 37 V HA 0.233 4.353 4.120 -0.000 0.000 0.329 37 V C 0.551 176.667 176.094 0.036 0.000 1.467 37 V CA 0.082 62.395 62.300 0.022 0.000 1.555 37 V CB -0.875 30.957 31.823 0.016 0.000 1.204 37 V HN 0.292 nan 8.190 nan 0.000 0.439 38 I N 2.131 122.731 120.570 0.050 0.000 2.448 38 I HA 0.821 4.991 4.170 -0.000 0.000 0.281 38 I C 0.179 176.401 176.117 0.176 0.000 1.027 38 I CA -0.421 60.935 61.300 0.093 0.000 1.111 38 I CB 1.124 39.135 38.000 0.018 0.000 1.236 38 I HN 0.490 nan 8.210 nan 0.000 0.452 39 A N 4.326 127.274 122.820 0.213 0.000 2.469 39 A HA 1.017 5.337 4.320 -0.000 0.000 0.299 39 A C -0.299 177.364 177.584 0.132 0.000 1.098 39 A CA -0.459 51.678 52.037 0.166 0.000 0.737 39 A CB 2.150 21.191 19.000 0.068 0.000 1.312 39 A HN 0.739 nan 8.150 nan 0.000 0.414 40 G N -0.817 107.909 108.800 -0.124 0.000 2.708 40 G HA2 0.630 4.590 3.960 -0.000 0.000 0.289 40 G HA3 0.630 4.590 3.960 -0.000 0.000 0.289 40 G C -1.178 173.543 174.900 -0.298 0.000 1.416 40 G CA -0.392 44.462 45.100 -0.411 0.000 0.829 40 G HN 0.789 nan 8.290 nan 0.000 0.480 41 T N 0.421 114.810 114.554 -0.275 0.000 2.824 41 T HA 0.452 4.802 4.350 -0.000 0.000 0.282 41 T C 0.022 174.618 174.700 -0.174 0.000 0.993 41 T CA -0.314 61.684 62.100 -0.171 0.000 0.967 41 T CB 1.747 70.553 68.868 -0.104 0.000 0.960 41 T HN 0.422 nan 8.240 nan 0.000 0.441 42 V N 4.370 124.206 119.914 -0.130 0.000 2.450 42 V HA 0.032 4.152 4.120 -0.000 0.000 0.281 42 V C 1.216 177.266 176.094 -0.073 0.000 1.019 42 V CA 0.277 62.517 62.300 -0.100 0.000 1.062 42 V CB 0.636 32.418 31.823 -0.069 0.000 0.979 42 V HN 0.850 nan 8.190 nan 0.000 0.477 43 V N 3.072 122.945 119.914 -0.067 0.000 3.125 43 V HA 0.199 4.319 4.120 -0.000 0.000 0.249 43 V C 0.421 176.498 176.094 -0.029 0.000 1.113 43 V CA 1.064 63.337 62.300 -0.045 0.000 1.106 43 V CB 0.204 32.002 31.823 -0.042 0.000 0.768 43 V HN 1.007 nan 8.190 nan 0.000 0.468 44 D N -1.754 118.630 120.400 -0.026 0.000 2.694 44 D HA 0.345 4.985 4.640 -0.000 0.000 0.260 44 D C -1.861 174.432 176.300 -0.012 0.000 1.250 44 D CA -0.394 53.597 54.000 -0.015 0.000 0.763 44 D CB 1.780 42.575 40.800 -0.007 0.000 1.311 44 D HN -0.174 nan 8.370 nan 0.000 0.420 45 I N 2.089 122.657 120.570 -0.004 0.000 2.418 45 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 45 I C 0.066 176.191 176.117 0.013 0.000 1.008 45 I CA -0.422 60.879 61.300 0.001 0.000 1.104 45 I CB 1.254 39.254 38.000 0.001 0.000 1.264 45 I HN 0.347 nan 8.210 nan 0.000 0.438 46 E N 3.201 123.411 120.200 0.015 0.000 2.281 46 E HA 0.370 4.720 4.350 -0.000 0.000 0.262 46 E C -1.057 175.575 176.600 0.053 0.000 0.933 46 E CA -0.939 55.483 56.400 0.037 0.000 0.809 46 E CB 2.338 32.054 29.700 0.027 0.000 1.242 46 E HN 0.496 nan 8.360 nan 0.000 0.418 47 H N 0.666 119.727 119.070 -0.014 0.000 2.580 47 H HA 0.122 4.678 4.556 -0.000 0.000 0.322 47 H C -1.087 174.227 175.328 -0.024 0.000 1.082 47 H CA -0.288 55.749 56.048 -0.019 0.000 1.383 47 H CB 0.847 30.600 29.762 -0.015 0.000 1.450 47 H HN 0.230 nan 8.280 nan 0.000 0.505 48 D N 5.548 125.589 120.400 -0.599 0.000 2.373 48 D HA 0.186 4.826 4.640 -0.000 0.000 0.227 48 D C -1.910 174.014 176.300 -0.627 0.000 1.091 48 D CA -2.665 51.064 54.000 -0.452 0.000 0.840 48 D CB 1.655 42.275 40.800 -0.300 0.000 1.060 48 D HN 0.424 nan 8.370 nan 0.000 0.502 49 P HA -0.031 nan 4.420 nan 0.000 0.222 49 P C 0.642 177.838 177.300 -0.173 0.000 1.147 49 P CA 0.736 63.785 63.100 -0.085 0.000 0.790 49 P CB 0.344 32.122 31.700 0.129 0.000 0.780 50 A N -0.698 121.822 122.820 -0.501 0.000 2.178 50 A HA 0.065 4.385 4.320 -0.000 0.000 0.211 50 A C 1.786 179.151 177.584 -0.365 0.000 1.157 50 A CA 0.605 52.180 52.037 -0.770 0.000 0.780 50 A CB -0.287 17.902 19.000 -1.352 0.000 0.828 50 A HN 0.103 nan 8.150 nan 0.000 0.476 51 R N -1.651 118.680 120.500 -0.281 0.000 2.539 51 R HA 0.222 4.562 4.340 -0.000 0.000 0.342 51 R C 0.122 176.345 176.300 -0.129 0.000 0.941 51 R CA 0.495 56.489 56.100 -0.178 0.000 1.146 51 R CB 0.369 30.566 30.300 -0.171 0.000 1.541 51 R HN 0.220 nan 8.270 nan 0.000 0.525 52 S N 0.562 116.173 115.700 -0.149 0.000 3.521 52 S HA -0.215 4.255 4.470 -0.000 0.000 0.362 52 S C -0.208 174.369 174.600 -0.038 0.000 1.044 52 S CA 0.878 59.064 58.200 -0.023 0.000 1.091 52 S CB -0.987 62.246 63.200 0.054 0.000 0.908 52 S HN 0.640 nan 8.310 nan 0.000 0.473 53 A N 0.600 123.333 122.820 -0.144 0.000 2.587 53 A HA 0.863 5.183 4.320 -0.000 0.000 0.293 53 A C -2.873 174.645 177.584 -0.110 0.000 1.087 53 A CA -1.675 50.314 52.037 -0.080 0.000 0.692 53 A CB 1.429 20.387 19.000 -0.069 0.000 1.291 53 A HN 0.129 nan 8.150 nan 0.000 0.407 54 P HA 0.440 nan 4.420 nan 0.000 0.274 54 P C -0.725 176.546 177.300 -0.048 0.000 1.237 54 P CA -0.084 62.999 63.100 -0.029 0.000 0.793 54 P CB 1.463 33.164 31.700 0.003 0.000 0.977 55 V N 0.569 120.460 119.914 -0.039 0.000 3.049 55 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 55 V C -1.011 175.073 176.094 -0.016 0.000 1.148 55 V CA -0.924 61.355 62.300 -0.035 0.000 0.990 55 V CB 2.231 34.020 31.823 -0.057 0.000 1.039 55 V HN 0.800 nan 8.190 nan 0.000 0.430 56 A N 3.885 126.700 122.820 -0.009 0.000 2.318 56 A HA 0.918 5.238 4.320 -0.000 0.000 0.324 56 A C -0.051 177.528 177.584 -0.008 0.000 1.170 56 A CA -0.048 51.983 52.037 -0.010 0.000 0.810 56 A CB 1.359 20.351 19.000 -0.013 0.000 1.198 56 A HN 1.666 nan 8.150 nan 0.000 0.484 57 A N 2.325 125.136 122.820 -0.015 0.000 2.309 57 A HA 0.588 4.908 4.320 -0.000 0.000 0.290 57 A C -0.286 177.267 177.584 -0.052 0.000 1.206 57 A CA -0.214 51.814 52.037 -0.015 0.000 0.850 57 A CB 0.034 19.029 19.000 -0.009 0.000 1.118 57 A HN 1.009 nan 8.150 nan 0.000 0.523 58 V N 2.625 122.495 119.914 -0.072 0.000 2.680 58 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 58 V C -0.005 175.954 176.094 -0.225 0.000 1.052 58 V CA -0.616 61.553 62.300 -0.218 0.000 0.908 58 V CB 1.884 33.472 31.823 -0.391 0.000 1.001 58 V HN 0.965 nan 8.190 nan 0.000 0.431 59 E N 2.747 122.783 120.200 -0.274 0.000 2.114 59 E HA 0.470 4.820 4.350 -0.000 0.000 0.266 59 E C -1.388 175.075 176.600 -0.228 0.000 0.896 59 E CA -0.433 55.880 56.400 -0.146 0.000 0.750 59 E CB 0.960 30.617 29.700 -0.072 0.000 1.121 59 E HN 0.515 nan 8.360 nan 0.000 0.413 60 F N 1.771 121.724 119.950 0.005 0.000 2.382 60 F HA 0.120 4.647 4.527 -0.000 0.000 0.331 60 F C 1.826 177.628 175.800 0.003 0.000 1.121 60 F CA -0.112 57.891 58.000 0.004 0.000 1.183 60 F CB 0.758 39.761 39.000 0.005 0.000 1.207 60 F HN 0.573 nan 8.300 nan 0.000 0.555 61 E N 0.664 120.986 120.200 0.204 0.000 2.086 61 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 61 E C 1.110 177.767 176.600 0.095 0.000 1.012 61 E CA 1.737 58.204 56.400 0.111 0.000 0.812 61 E CB -0.246 29.513 29.700 0.097 0.000 0.743 61 E HN 0.624 nan 8.360 nan 0.000 0.453 62 D N -0.713 119.752 120.400 0.108 0.000 2.395 62 D HA 0.004 4.644 4.640 -0.000 0.000 0.250 62 D C 1.046 177.387 176.300 0.068 0.000 1.203 62 D CA 0.731 54.771 54.000 0.067 0.000 0.872 62 D CB 0.092 40.915 40.800 0.039 0.000 0.941 62 D HN 0.325 nan 8.370 nan 0.000 0.504 63 G N 0.460 109.311 108.800 0.085 0.000 2.184 63 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 63 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 63 G C -0.143 174.812 174.900 0.092 0.000 0.975 63 G CA 0.088 45.231 45.100 0.073 0.000 0.642 63 G HN 0.478 nan 8.290 nan 0.000 0.536 64 D N 0.408 120.891 120.400 0.138 0.000 2.343 64 D HA 0.392 5.032 4.640 -0.000 0.000 0.255 64 D C 0.565 177.009 176.300 0.240 0.000 1.187 64 D CA 0.015 54.108 54.000 0.155 0.000 0.875 64 D CB 0.962 41.821 40.800 0.098 0.000 1.136 64 D HN 0.244 nan 8.370 nan 0.000 0.469 65 R N 3.101 123.692 120.500 0.151 0.000 2.246 65 R HA 0.359 4.699 4.340 -0.000 0.000 0.332 65 R C -0.987 175.389 176.300 0.126 0.000 0.974 65 R CA -0.369 55.806 56.100 0.124 0.000 0.837 65 R CB 0.417 30.756 30.300 0.065 0.000 1.145 65 R HN 0.363 nan 8.270 nan 0.000 0.467 66 R N 3.371 123.972 120.500 0.168 0.000 2.740 66 R HA 0.460 4.800 4.340 -0.000 0.000 0.273 66 R C -0.809 175.559 176.300 0.114 0.000 0.998 66 R CA -0.942 55.242 56.100 0.140 0.000 0.900 66 R CB 1.827 32.231 30.300 0.173 0.000 1.223 66 R HN 0.362 nan 8.270 nan 0.000 0.466 67 L N 2.406 123.671 121.223 0.071 0.000 2.371 67 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 67 L C -0.155 176.749 176.870 0.057 0.000 1.124 67 L CA -0.293 54.574 54.840 0.044 0.000 0.816 67 L CB 0.827 42.896 42.059 0.015 0.000 1.129 67 L HN 0.472 nan 8.230 nan 0.000 0.448 68 I N 2.711 123.310 120.570 0.048 0.000 2.608 68 I HA 0.196 4.366 4.170 -0.000 0.000 0.295 68 I C -0.654 175.478 176.117 0.026 0.000 1.049 68 I CA -1.023 60.315 61.300 0.062 0.000 1.063 68 I CB 2.424 40.490 38.000 0.110 0.000 1.248 68 I HN 0.341 nan 8.210 nan 0.000 0.424 69 L N 7.472 128.705 121.223 0.017 0.000 2.600 69 L HA 0.322 4.662 4.340 -0.000 0.000 0.278 69 L C 0.108 176.990 176.870 0.019 0.000 1.139 69 L CA 0.167 55.004 54.840 -0.004 0.000 0.933 69 L CB -0.172 41.872 42.059 -0.024 0.000 1.266 69 L HN 0.561 nan 8.230 nan 0.000 0.471 70 A N 7.704 130.527 122.820 0.004 0.000 2.409 70 A HA 0.651 4.971 4.320 -0.000 0.000 0.267 70 A C -2.320 175.269 177.584 0.009 0.000 1.127 70 A CA -1.058 50.984 52.037 0.009 0.000 0.795 70 A CB -0.377 18.622 19.000 -0.001 0.000 1.061 70 A HN 0.697 nan 8.150 nan 0.000 0.502 71 P HA 0.258 nan 4.420 nan 0.000 0.279 71 P C -0.211 177.094 177.300 0.008 0.000 1.276 71 P CA -0.694 62.416 63.100 0.016 0.000 0.801 71 P CB 0.565 32.279 31.700 0.023 0.000 1.127 72 E N 0.113 120.317 120.200 0.007 0.000 2.383 72 E HA 0.299 4.649 4.350 -0.000 0.000 0.264 72 E C 0.604 177.206 176.600 0.003 0.000 1.050 72 E CA 0.412 56.814 56.400 0.003 0.000 0.896 72 E CB -0.383 29.319 29.700 0.003 0.000 0.982 72 E HN 0.719 nan 8.360 nan 0.000 0.424 73 G N 2.356 111.156 108.800 0.000 0.000 2.136 73 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 73 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 73 G C -0.193 174.705 174.900 -0.003 0.000 0.989 73 G CA 0.117 45.216 45.100 -0.001 0.000 0.682 73 G HN 0.442 nan 8.290 nan 0.000 0.522 74 V N 0.387 120.299 119.914 -0.004 0.000 2.427 74 V HA 0.828 4.948 4.120 -0.000 0.000 0.286 74 V C 0.885 176.973 176.094 -0.011 0.000 1.034 74 V CA 0.332 62.627 62.300 -0.008 0.000 0.893 74 V CB 1.528 33.347 31.823 -0.006 0.000 0.982 74 V HN 0.876 nan 8.190 nan 0.000 0.452 75 G N 2.709 111.499 108.800 -0.015 0.000 2.658 75 G HA2 0.593 4.553 3.960 -0.000 0.000 0.292 75 G HA3 0.593 4.553 3.960 -0.000 0.000 0.292 75 G C -0.909 173.978 174.900 -0.023 0.000 1.320 75 G CA -0.766 44.325 45.100 -0.016 0.000 0.933 75 G HN 0.515 nan 8.290 nan 0.000 0.476 76 V N 0.850 120.751 119.914 -0.021 0.000 2.694 76 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 76 V C 1.735 177.812 176.094 -0.027 0.000 1.054 76 V CA 2.025 64.309 62.300 -0.026 0.000 1.161 76 V CB 0.439 32.250 31.823 -0.021 0.000 0.916 76 V HN 2.079 nan 8.190 nan 0.000 0.490 77 G N 3.761 112.540 108.800 -0.035 0.000 2.284 77 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.230 77 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.230 77 G C -0.063 174.815 174.900 -0.036 0.000 1.021 77 G CA 0.060 45.141 45.100 -0.033 0.000 0.619 77 G HN 0.721 nan 8.290 nan 0.000 0.510 78 D N 1.354 121.732 120.400 -0.036 0.000 2.449 78 D HA 0.436 5.076 4.640 -0.000 0.000 0.236 78 D C 0.448 176.718 176.300 -0.050 0.000 1.149 78 D CA 0.478 54.457 54.000 -0.035 0.000 0.878 78 D CB 0.772 41.553 40.800 -0.030 0.000 1.198 78 D HN 0.486 nan 8.370 nan 0.000 0.446 79 E N 1.953 122.128 120.200 -0.042 0.000 2.113 79 E HA 0.327 4.677 4.350 -0.000 0.000 0.273 79 E C -0.975 175.602 176.600 -0.040 0.000 0.924 79 E CA -0.582 55.788 56.400 -0.050 0.000 0.764 79 E CB 0.555 30.235 29.700 -0.033 0.000 1.104 79 E HN 0.347 nan 8.360 nan 0.000 0.406 80 L N 3.514 124.702 121.223 -0.059 0.000 2.331 80 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 80 L C -0.053 176.830 176.870 0.021 0.000 1.022 80 L CA -0.779 54.048 54.840 -0.022 0.000 0.812 80 L CB 1.725 43.766 42.059 -0.031 0.000 1.257 80 L HN 0.521 nan 8.230 nan 0.000 0.435 81 Q N 1.573 121.404 119.800 0.052 0.000 2.394 81 Q HA 0.675 5.015 4.340 -0.000 0.000 0.273 81 Q C -1.503 174.547 176.000 0.085 0.000 1.089 81 Q CA -0.813 55.038 55.803 0.081 0.000 0.812 81 Q CB 3.437 32.202 28.738 0.045 0.000 1.353 81 Q HN 0.322 nan 8.270 nan 0.000 0.438 82 V N 0.948 120.920 119.914 0.096 0.000 2.482 82 V HA 0.922 5.042 4.120 -0.000 0.000 0.295 82 V C 0.033 176.129 176.094 0.002 0.000 1.026 82 V CA -0.324 61.998 62.300 0.037 0.000 0.856 82 V CB 1.302 33.148 31.823 0.038 0.000 1.001 82 V HN 0.973 nan 8.190 nan 0.000 0.424 83 G N 2.605 111.394 108.800 -0.018 0.000 2.356 83 G HA2 0.276 4.236 3.960 -0.000 0.000 0.300 83 G HA3 0.276 4.236 3.960 -0.000 0.000 0.300 83 G C 0.025 174.916 174.900 -0.014 0.000 1.331 83 G CA -0.010 45.078 45.100 -0.018 0.000 0.905 83 G HN 0.452 nan 8.290 nan 0.000 0.587 84 V N 0.398 120.306 119.914 -0.010 0.000 2.287 84 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 84 V C 2.594 178.690 176.094 0.003 0.000 1.053 84 V CA 2.735 65.034 62.300 -0.003 0.000 1.027 84 V CB -0.545 31.278 31.823 -0.000 0.000 0.646 84 V HN 0.720 nan 8.190 nan 0.000 0.447 85 S N 0.039 115.741 115.700 0.004 0.000 2.710 85 S HA 0.446 4.916 4.470 -0.000 0.000 0.224 85 S C 0.807 175.412 174.600 0.007 0.000 0.948 85 S CA 0.244 58.447 58.200 0.006 0.000 0.949 85 S CB -0.335 62.869 63.200 0.006 0.000 0.778 85 S HN 0.568 nan 8.310 nan 0.000 0.498 86 A N 1.839 124.663 122.820 0.006 0.000 2.483 86 A HA 0.207 4.527 4.320 -0.000 0.000 0.238 86 A C 0.450 178.039 177.584 0.007 0.000 1.070 86 A CA -0.245 51.797 52.037 0.009 0.000 0.770 86 A CB 0.121 19.125 19.000 0.007 0.000 1.008 86 A HN 0.469 nan 8.150 nan 0.000 0.497 87 E N 0.749 120.954 120.200 0.008 0.000 2.404 87 E HA 0.182 4.532 4.350 -0.000 0.000 0.261 87 E C -0.521 176.082 176.600 0.005 0.000 1.074 87 E CA -0.148 56.256 56.400 0.005 0.000 0.917 87 E CB 0.292 29.995 29.700 0.005 0.000 0.965 87 E HN 0.533 nan 8.360 nan 0.000 0.433 88 I N 3.578 124.150 120.570 0.003 0.000 2.293 88 I HA 0.190 4.360 4.170 -0.000 0.000 0.280 88 I C -0.018 176.101 176.117 0.003 0.000 1.075 88 I CA -0.087 61.215 61.300 0.004 0.000 1.702 88 I CB -0.242 37.758 38.000 0.001 0.000 1.477 88 I HN 0.304 nan 8.210 nan 0.000 0.733 89 A N 4.467 127.289 122.820 0.004 0.000 2.384 89 A HA 0.824 5.144 4.320 -0.000 0.000 0.312 89 A C -2.699 174.889 177.584 0.006 0.000 1.113 89 A CA -1.855 50.184 52.037 0.004 0.000 0.779 89 A CB 0.973 19.974 19.000 0.002 0.000 1.307 89 A HN 0.112 nan 8.150 nan 0.000 0.436 90 P HA 0.306 nan 4.420 nan 0.000 0.264 90 P C 0.964 178.270 177.300 0.010 0.000 1.193 90 P CA 2.110 65.215 63.100 0.009 0.000 0.763 90 P CB 0.687 32.391 31.700 0.007 0.000 0.810 91 G N 1.797 110.607 108.800 0.017 0.000 2.213 91 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.236 91 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.236 91 G C 0.295 175.211 174.900 0.026 0.000 0.991 91 G CA -0.396 44.717 45.100 0.021 0.000 0.629 91 G HN 0.525 nan 8.290 nan 0.000 0.517 92 N N 0.629 119.340 118.700 0.018 0.000 2.495 92 N HA 0.651 5.391 4.740 -0.000 0.000 0.280 92 N C -0.339 175.168 175.510 -0.005 0.000 1.168 92 N CA 0.307 53.367 53.050 0.016 0.000 0.978 92 N CB 1.256 39.750 38.487 0.012 0.000 1.191 92 N HN 0.116 nan 8.380 nan 0.000 0.497 93 T N 1.688 116.224 114.554 -0.030 0.000 2.812 93 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 93 T C -0.571 174.066 174.700 -0.105 0.000 0.990 93 T CA -0.646 61.383 62.100 -0.118 0.000 0.960 93 T CB 0.139 68.848 68.868 -0.264 0.000 0.948 93 T HN 0.397 nan 8.240 nan 0.000 0.438 94 L N 1.163 122.329 121.223 -0.095 0.000 2.540 94 L HA 0.789 5.129 4.340 -0.000 0.000 0.256 94 L C -2.997 173.845 176.870 -0.047 0.000 1.001 94 L CA -2.946 51.859 54.840 -0.058 0.000 0.843 94 L CB 1.801 43.848 42.059 -0.020 0.000 1.436 94 L HN 0.235 nan 8.230 nan 0.000 0.410 95 P HA 0.106 nan 4.420 nan 0.000 0.266 95 P C 0.911 178.214 177.300 0.006 0.000 1.195 95 P CA -0.159 62.932 63.100 -0.015 0.000 0.768 95 P CB 1.194 32.887 31.700 -0.011 0.000 0.838 96 L N 2.275 123.497 121.223 -0.002 0.000 2.137 96 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 96 L C 2.588 179.458 176.870 0.001 0.000 1.085 96 L CA 2.160 57.000 54.840 -0.001 0.000 0.760 96 L CB -1.006 41.026 42.059 -0.044 0.000 0.893 96 L HN 0.426 nan 8.230 nan 0.000 0.434 97 A N -0.513 122.285 122.820 -0.037 0.000 1.933 97 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 97 A C 2.085 179.858 177.584 0.315 0.000 1.175 97 A CA 1.454 53.521 52.037 0.051 0.000 0.628 97 A CB -0.241 18.760 19.000 0.002 0.000 0.814 97 A HN 0.378 nan 8.150 nan 0.000 0.444 98 E N -0.184 120.106 120.200 0.150 0.000 2.481 98 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 98 E C 0.188 176.842 176.600 0.089 0.000 1.047 98 E CA 0.063 56.523 56.400 0.101 0.000 0.867 98 E CB -0.062 29.666 29.700 0.047 0.000 0.858 98 E HN 0.492 nan 8.360 nan 0.000 0.513 99 I N 4.146 124.799 120.570 0.137 0.000 2.395 99 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 99 I C -2.092 174.060 176.117 0.058 0.000 1.023 99 I CA -2.397 58.961 61.300 0.097 0.000 1.350 99 I CB 0.579 38.645 38.000 0.109 0.000 1.409 99 I HN -0.250 nan 8.210 nan 0.000 0.507 100 P HA 0.161 nan 4.420 nan 0.000 0.275 100 P C -0.418 176.849 177.300 -0.055 0.000 1.227 100 P CA -0.387 62.656 63.100 -0.095 0.000 0.781 100 P CB 0.762 32.427 31.700 -0.059 0.000 0.906 101 E N 0.886 121.022 120.200 -0.106 0.000 2.436 101 E HA 0.221 4.571 4.350 -0.000 0.000 0.262 101 E C 1.155 177.754 176.600 -0.003 0.000 1.063 101 E CA 0.563 56.954 56.400 -0.015 0.000 0.944 101 E CB -0.244 29.442 29.700 -0.024 0.000 0.950 101 E HN 0.796 nan 8.360 nan 0.000 0.444 102 G N 0.852 109.663 108.800 0.017 0.000 2.148 102 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 102 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 102 G C 0.019 174.926 174.900 0.012 0.000 0.981 102 G CA 0.144 45.251 45.100 0.011 0.000 0.670 102 G HN 0.340 nan 8.290 nan 0.000 0.528 103 V N 1.308 121.234 119.914 0.019 0.000 2.398 103 V HA 0.485 4.605 4.120 -0.000 0.000 0.286 103 V C -1.766 174.343 176.094 0.026 0.000 1.026 103 V CA -1.839 60.472 62.300 0.019 0.000 0.868 103 V CB 1.871 33.706 31.823 0.019 0.000 0.982 103 V HN 0.071 nan 8.190 nan 0.000 0.443 104 P HA 0.257 nan 4.420 nan 0.000 0.268 104 P C -0.823 176.496 177.300 0.032 0.000 1.204 104 P CA 0.237 63.352 63.100 0.025 0.000 0.768 104 P CB 0.746 32.458 31.700 0.019 0.000 0.842 105 V N 3.030 122.968 119.914 0.040 0.000 3.078 105 V HA 0.630 4.750 4.120 -0.000 0.000 0.311 105 V C 0.017 176.148 176.094 0.062 0.000 1.138 105 V CA -0.441 61.890 62.300 0.051 0.000 1.007 105 V CB 2.291 34.149 31.823 0.058 0.000 1.045 105 V HN 0.869 nan 8.190 nan 0.000 0.432 106 C N 0.975 120.320 119.300 0.075 0.000 3.171 106 C HA 0.817 5.277 4.460 -0.000 0.000 0.308 106 C C 0.136 175.196 174.990 0.117 0.000 1.334 106 C CA -0.901 58.168 59.018 0.085 0.000 1.473 106 C CB 1.237 29.014 27.740 0.062 0.000 1.866 106 C HN 1.093 nan 8.230 nan 0.000 0.465 107 N N 0.081 118.841 118.700 0.100 0.000 2.708 107 N HA -0.145 4.595 4.740 -0.000 0.000 0.255 107 N C -0.541 175.065 175.510 0.161 0.000 1.046 107 N CA 0.789 53.884 53.050 0.076 0.000 0.715 107 N CB -0.984 37.537 38.487 0.058 0.000 0.895 107 N HN 0.853 nan 8.380 nan 0.000 0.545 108 V N 1.086 121.094 119.914 0.156 0.000 2.583 108 V HA 0.162 4.282 4.120 -0.000 0.000 0.287 108 V C 1.087 177.239 176.094 0.096 0.000 1.051 108 V CA -0.424 61.991 62.300 0.192 0.000 1.010 108 V CB 1.270 33.257 31.823 0.272 0.000 0.988 108 V HN 0.242 nan 8.190 nan 0.000 0.478 109 E N 2.221 122.480 120.200 0.098 0.000 2.366 109 E HA 0.148 4.498 4.350 -0.000 0.000 0.266 109 E C 0.792 177.399 176.600 0.012 0.000 1.051 109 E CA -0.029 56.370 56.400 -0.002 0.000 0.884 109 E CB 1.165 30.897 29.700 0.054 0.000 1.006 109 E HN 0.672 nan 8.360 nan 0.000 0.417 110 S N 1.618 117.248 115.700 -0.118 0.000 2.387 110 S HA -0.041 4.429 4.470 -0.000 0.000 0.221 110 S C 0.788 175.425 174.600 0.062 0.000 1.041 110 S CA 0.397 58.611 58.200 0.024 0.000 0.959 110 S CB 0.331 63.450 63.200 -0.134 0.000 0.843 110 S HN 0.381 nan 8.310 nan 0.000 0.488 111 S N 2.060 117.762 115.700 0.005 0.000 2.532 111 S HA 0.565 5.035 4.470 -0.000 0.000 0.299 111 S C -3.004 171.600 174.600 0.007 0.000 1.105 111 S CA -1.949 56.258 58.200 0.012 0.000 1.018 111 S CB 1.623 64.824 63.200 0.001 0.000 1.021 111 S HN 0.205 nan 8.310 nan 0.000 0.483 112 P HA 0.123 nan 4.420 nan 0.000 0.256 112 P C 0.789 178.093 177.300 0.008 0.000 1.173 112 P CA 1.334 64.442 63.100 0.013 0.000 0.768 112 P CB -0.069 31.635 31.700 0.007 0.000 0.758 113 G N 3.986 112.797 108.800 0.017 0.000 2.175 113 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 113 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 113 G C 0.492 175.394 174.900 0.003 0.000 0.982 113 G CA 0.325 45.433 45.100 0.013 0.000 0.641 113 G HN 0.575 nan 8.290 nan 0.000 0.527 114 D N -0.012 120.383 120.400 -0.009 0.000 2.363 114 D HA 0.368 5.008 4.640 -0.000 0.000 0.226 114 D C 1.936 178.199 176.300 -0.062 0.000 1.020 114 D CA 1.057 55.033 54.000 -0.041 0.000 0.892 114 D CB -0.545 40.216 40.800 -0.065 0.000 0.900 114 D HN 1.616 nan 8.370 nan 0.000 0.531 115 G N -0.988 107.793 108.800 -0.031 0.000 2.176 115 G HA2 0.050 4.010 3.960 -0.000 0.000 0.253 115 G HA3 0.050 4.010 3.960 -0.000 0.000 0.253 115 G C 0.730 175.436 174.900 -0.323 0.000 0.979 115 G CA 0.133 45.171 45.100 -0.104 0.000 0.641 115 G HN 1.428 nan 8.290 nan 0.000 0.530 116 G N -1.366 107.308 108.800 -0.209 0.000 3.067 116 G HA2 0.378 4.338 3.960 -0.000 0.000 0.686 116 G HA3 0.378 4.338 3.960 -0.000 0.000 0.686 116 G C 0.018 174.754 174.900 -0.273 0.000 1.119 116 G CA 0.524 45.469 45.100 -0.258 0.000 0.790 116 G HN 0.786 nan 8.290 nan 0.000 0.605 117 K N 0.713 120.901 120.400 -0.354 0.000 2.567 117 K HA 0.230 4.550 4.320 -0.000 0.000 0.199 117 K C 0.778 177.131 176.600 -0.411 0.000 1.412 117 K CA 0.506 56.497 56.287 -0.493 0.000 1.020 117 K CB 0.431 32.414 32.500 -0.862 0.000 1.487 117 K HN 0.458 nan 8.250 nan 0.000 0.531 118 F N 1.752 121.697 119.950 -0.009 0.000 2.377 118 F HA 0.487 5.014 4.527 -0.000 0.000 0.328 118 F C 0.719 176.519 175.800 0.000 0.000 1.094 118 F CA -0.826 57.173 58.000 -0.002 0.000 1.093 118 F CB 0.895 39.898 39.000 0.006 0.000 1.214 118 F HN 0.098 nan 8.300 nan 0.000 0.518 119 A N 2.270 125.217 122.820 0.212 0.000 2.060 119 A HA -0.214 4.106 4.320 -0.000 0.000 0.267 119 A C 0.696 178.319 177.584 0.065 0.000 1.378 119 A CA 0.698 52.801 52.037 0.111 0.000 0.733 119 A CB -1.208 17.855 19.000 0.104 0.000 1.188 119 A HN 0.920 nan 8.150 nan 0.000 0.311 120 R N -0.040 120.483 120.500 0.037 0.000 2.556 120 R HA 0.432 4.772 4.340 -0.000 0.000 0.276 120 R C 0.904 177.198 176.300 -0.010 0.000 0.931 120 R CA 0.399 56.500 56.100 0.002 0.000 1.061 120 R CB 0.387 30.670 30.300 -0.029 0.000 1.432 120 R HN 1.176 nan 8.270 nan 0.000 0.547 121 A N 1.544 124.364 122.820 0.001 0.000 2.296 121 A HA 0.368 4.688 4.320 -0.000 0.000 0.264 121 A C 0.260 177.841 177.584 -0.005 0.000 1.097 121 A CA -0.206 51.827 52.037 -0.007 0.000 0.811 121 A CB 0.414 19.417 19.000 0.004 0.000 1.072 121 A HN 0.149 nan 8.150 nan 0.000 0.495 122 S N -0.045 115.648 115.700 -0.011 0.000 2.626 122 S HA 0.320 4.790 4.470 -0.000 0.000 0.303 122 S C 1.494 176.093 174.600 -0.002 0.000 1.256 122 S CA 1.184 59.379 58.200 -0.009 0.000 1.069 122 S CB -0.224 62.969 63.200 -0.011 0.000 0.807 122 S HN 2.196 nan 8.310 nan 0.000 0.500 123 G N 1.645 110.444 108.800 -0.001 0.000 2.186 123 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.266 123 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.266 123 G C 0.352 175.256 174.900 0.007 0.000 0.982 123 G CA 0.571 45.673 45.100 0.002 0.000 0.670 123 G HN 1.329 nan 8.290 nan 0.000 0.533 124 V N -1.892 118.029 119.914 0.012 0.000 3.295 124 V HA 0.915 5.035 4.120 -0.000 0.000 0.308 124 V C -0.095 176.013 176.094 0.023 0.000 1.068 124 V CA -0.304 62.006 62.300 0.018 0.000 1.062 124 V CB 1.773 33.610 31.823 0.023 0.000 1.162 124 V HN 1.419 nan 8.190 nan 0.000 0.456 125 N N -0.242 118.474 118.700 0.026 0.000 3.043 125 N HA 0.711 5.451 4.740 -0.000 0.000 0.243 125 N C -1.047 174.482 175.510 0.031 0.000 1.347 125 N CA -0.180 52.889 53.050 0.032 0.000 0.896 125 N CB 1.511 40.014 38.487 0.026 0.000 1.501 125 N HN 1.198 nan 8.380 nan 0.000 0.504 126 A N 0.132 122.975 122.820 0.039 0.000 2.311 126 A HA 0.737 5.057 4.320 -0.000 0.000 0.334 126 A C -0.890 176.710 177.584 0.025 0.000 1.139 126 A CA -0.434 51.621 52.037 0.029 0.000 0.830 126 A CB 1.437 20.465 19.000 0.047 0.000 1.234 126 A HN 0.673 nan 8.150 nan 0.000 0.483 127 Q N 0.578 120.387 119.800 0.015 0.000 2.357 127 Q HA 0.508 4.848 4.340 -0.000 0.000 0.266 127 Q C -1.457 174.557 176.000 0.023 0.000 1.021 127 Q CA -0.419 55.395 55.803 0.018 0.000 0.784 127 Q CB 1.275 30.019 28.738 0.011 0.000 1.243 127 Q HN 0.680 nan 8.270 nan 0.000 0.465 128 L N 5.507 126.752 121.223 0.037 0.000 2.369 128 L HA 0.241 4.581 4.340 -0.000 0.000 0.279 128 L C -0.660 176.244 176.870 0.058 0.000 1.108 128 L CA 0.774 55.647 54.840 0.054 0.000 0.852 128 L CB 0.129 42.238 42.059 0.083 0.000 1.169 128 L HN 0.957 nan 8.230 nan 0.000 0.452 129 L N 2.608 123.862 121.223 0.052 0.000 2.453 129 L HA 0.275 4.615 4.340 -0.000 0.000 0.190 129 L C 0.526 177.438 176.870 0.070 0.000 1.093 129 L CA 0.147 55.015 54.840 0.047 0.000 0.834 129 L CB -0.208 41.866 42.059 0.024 0.000 1.090 129 L HN 0.510 nan 8.230 nan 0.000 0.489 130 T N -0.994 113.604 114.554 0.073 0.000 2.855 130 T HA 0.479 4.829 4.350 -0.000 0.000 0.281 130 T C -1.062 173.718 174.700 0.133 0.000 1.007 130 T CA -0.354 61.800 62.100 0.090 0.000 1.009 130 T CB 2.023 70.917 68.868 0.043 0.000 0.983 130 T HN 0.008 nan 8.240 nan 0.000 0.455 131 H N 0.594 119.665 119.070 0.002 0.000 2.693 131 H HA 0.777 5.333 4.556 -0.000 0.000 0.348 131 H C -0.274 175.056 175.328 0.003 0.000 1.222 131 H CA -0.264 55.786 56.048 0.003 0.000 1.270 131 H CB 1.512 31.276 29.762 0.003 0.000 1.798 131 H HN 0.646 nan 8.280 nan 0.000 0.592 132 D N -1.141 119.291 120.400 0.053 0.000 2.871 132 D HA 0.059 4.699 4.640 -0.000 0.000 0.330 132 D C 0.025 176.329 176.300 0.007 0.000 1.364 132 D CA -0.452 53.567 54.000 0.031 0.000 0.759 132 D CB 0.925 41.727 40.800 0.004 0.000 1.325 132 D HN 0.555 nan 8.370 nan 0.000 0.452 133 R N -0.057 120.448 120.500 0.009 0.000 2.254 133 R HA 0.222 4.562 4.340 -0.000 0.000 0.195 133 R C 1.269 177.563 176.300 -0.010 0.000 0.957 133 R CA 0.405 56.507 56.100 0.004 0.000 1.024 133 R CB 0.372 30.678 30.300 0.010 0.000 0.952 133 R HN 0.263 nan 8.270 nan 0.000 0.484 134 N N -0.409 118.283 118.700 -0.013 0.000 2.564 134 N HA 0.037 4.777 4.740 -0.000 0.000 0.202 134 N C -0.143 175.352 175.510 -0.025 0.000 1.052 134 N CA 0.427 53.468 53.050 -0.015 0.000 0.872 134 N CB 1.130 39.613 38.487 -0.007 0.000 1.303 134 N HN -0.093 nan 8.380 nan 0.000 0.440 135 V N 0.527 120.421 119.914 -0.033 0.000 2.888 135 V HA 0.736 4.856 4.120 -0.000 0.000 0.309 135 V C -1.623 174.429 176.094 -0.069 0.000 1.114 135 V CA -0.813 61.462 62.300 -0.041 0.000 0.940 135 V CB 1.828 33.637 31.823 -0.023 0.000 1.021 135 V HN 0.179 nan 8.190 nan 0.000 0.426 136 A N 5.857 128.627 122.820 -0.085 0.000 2.267 136 A HA 0.751 5.071 4.320 -0.000 0.000 0.315 136 A C -0.727 176.827 177.584 -0.051 0.000 1.297 136 A CA -0.454 51.515 52.037 -0.115 0.000 0.865 136 A CB 1.140 20.036 19.000 -0.173 0.000 1.165 136 A HN 0.986 nan 8.150 nan 0.000 0.513 137 V N 3.816 123.714 119.914 -0.027 0.000 2.432 137 V HA 0.314 4.434 4.120 -0.000 0.000 0.271 137 V C 0.009 176.097 176.094 -0.009 0.000 1.046 137 V CA -0.115 62.175 62.300 -0.016 0.000 0.945 137 V CB 0.953 32.772 31.823 -0.007 0.000 0.992 137 V HN 0.592 nan 8.190 nan 0.000 0.471 138 V N 5.176 125.076 119.914 -0.023 0.000 2.604 138 V HA 0.435 4.555 4.120 -0.000 0.000 0.305 138 V C -0.001 176.066 176.094 -0.045 0.000 1.043 138 V CA -1.048 61.240 62.300 -0.021 0.000 0.888 138 V CB 2.008 33.823 31.823 -0.014 0.000 0.995 138 V HN 0.831 nan 8.190 nan 0.000 0.429 139 K N 4.891 125.273 120.400 -0.031 0.000 2.264 139 K HA 0.554 4.874 4.320 -0.000 0.000 0.277 139 K C -0.682 175.889 176.600 -0.048 0.000 1.067 139 K CA -0.480 55.783 56.287 -0.041 0.000 0.900 139 K CB 0.616 33.103 32.500 -0.021 0.000 1.124 139 K HN 0.592 nan 8.250 nan 0.000 0.469 140 L N 5.877 127.049 121.223 -0.085 0.000 2.466 140 L HA 0.203 4.543 4.340 -0.000 0.000 0.257 140 L C -1.068 175.777 176.870 -0.042 0.000 1.189 140 L CA -1.808 52.980 54.840 -0.086 0.000 0.813 140 L CB 0.463 42.414 42.059 -0.179 0.000 1.118 140 L HN 0.591 nan 8.230 nan 0.000 0.471 141 P HA -0.155 nan 4.420 nan 0.000 0.223 141 P C 1.173 178.469 177.300 -0.006 0.000 1.144 141 P CA 1.180 64.278 63.100 -0.002 0.000 0.783 141 P CB 0.086 31.795 31.700 0.015 0.000 0.771 142 S N -1.806 113.883 115.700 -0.018 0.000 2.527 142 S HA 0.249 4.719 4.470 -0.000 0.000 0.222 142 S C 1.703 176.291 174.600 -0.019 0.000 0.985 142 S CA 0.728 58.920 58.200 -0.015 0.000 0.921 142 S CB -0.940 62.247 63.200 -0.020 0.000 0.772 142 S HN 0.303 nan 8.310 nan 0.000 0.529 143 G N 0.801 109.585 108.800 -0.026 0.000 2.195 143 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.224 143 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.224 143 G C -0.173 174.706 174.900 -0.034 0.000 0.990 143 G CA 0.100 45.186 45.100 -0.024 0.000 0.639 143 G HN 0.710 nan 8.290 nan 0.000 0.514 144 E N 1.024 121.194 120.200 -0.051 0.000 2.373 144 E HA 0.440 4.790 4.350 -0.000 0.000 0.267 144 E C 0.486 177.041 176.600 -0.075 0.000 1.032 144 E CA -0.577 55.785 56.400 -0.063 0.000 0.889 144 E CB 0.184 29.834 29.700 -0.082 0.000 0.984 144 E HN 0.135 nan 8.360 nan 0.000 0.425 145 M N 4.117 123.680 119.600 -0.061 0.000 2.108 145 M HA 0.203 4.683 4.480 -0.000 0.000 0.347 145 M C -0.394 175.862 176.300 -0.075 0.000 1.326 145 M CA -0.377 54.889 55.300 -0.057 0.000 1.126 145 M CB 0.314 32.892 32.600 -0.036 0.000 1.606 145 M HN 0.249 nan 8.290 nan 0.000 0.462 146 K N 3.478 123.819 120.400 -0.099 0.000 2.235 146 K HA 0.395 4.715 4.320 -0.000 0.000 0.266 146 K C -0.617 175.941 176.600 -0.070 0.000 0.980 146 K CA -0.272 55.945 56.287 -0.117 0.000 0.849 146 K CB 1.030 33.393 32.500 -0.229 0.000 1.098 146 K HN 0.469 nan 8.250 nan 0.000 0.445 147 R N 4.344 124.816 120.500 -0.047 0.000 2.234 147 R HA 0.399 4.739 4.340 -0.000 0.000 0.324 147 R C -0.513 175.781 176.300 -0.010 0.000 1.054 147 R CA -0.315 55.770 56.100 -0.025 0.000 0.912 147 R CB 0.408 30.697 30.300 -0.018 0.000 1.030 147 R HN 0.474 nan 8.270 nan 0.000 0.455 148 L N 1.086 122.305 121.223 -0.007 0.000 2.350 148 L HA 0.313 4.653 4.340 -0.000 0.000 0.260 148 L C -0.230 176.638 176.870 -0.005 0.000 1.015 148 L CA -1.130 53.719 54.840 0.015 0.000 0.821 148 L CB 2.114 44.198 42.059 0.042 0.000 1.370 148 L HN 0.492 nan 8.230 nan 0.000 0.416 149 D N 3.096 123.499 120.400 0.006 0.000 2.425 149 D HA 0.058 4.698 4.640 -0.000 0.000 0.247 149 D C -1.621 174.662 176.300 -0.028 0.000 1.147 149 D CA -1.310 52.685 54.000 -0.009 0.000 0.879 149 D CB 1.676 42.478 40.800 0.003 0.000 1.179 149 D HN 0.253 nan 8.370 nan 0.000 0.456 150 P HA -0.147 nan 4.420 nan 0.000 0.228 150 P C 0.880 178.148 177.300 -0.053 0.000 1.151 150 P CA 0.715 63.757 63.100 -0.096 0.000 0.770 150 P CB 0.519 32.140 31.700 -0.130 0.000 0.786 151 Q N -0.777 119.007 119.800 -0.027 0.000 2.432 151 Q HA 0.041 4.381 4.340 -0.000 0.000 0.205 151 Q C 0.326 176.324 176.000 -0.004 0.000 0.945 151 Q CA 0.133 55.928 55.803 -0.013 0.000 0.924 151 Q CB -1.035 27.698 28.738 -0.008 0.000 1.016 151 Q HN 0.171 nan 8.270 nan 0.000 0.503 152 C N 2.379 121.682 119.300 0.005 0.000 2.651 152 C HA 0.182 4.642 4.460 -0.000 0.000 0.410 152 C C 0.595 175.599 174.990 0.024 0.000 1.372 152 C CA -0.484 58.551 59.018 0.028 0.000 1.707 152 C CB -0.847 26.925 27.740 0.053 0.000 2.501 152 C HN 0.368 nan 8.230 nan 0.000 0.598 153 R N 2.209 122.723 120.500 0.022 0.000 2.679 153 R HA 0.620 4.960 4.340 -0.000 0.000 0.269 153 R C 0.019 176.318 176.300 -0.002 0.000 1.076 153 R CA -0.046 56.034 56.100 -0.034 0.000 1.160 153 R CB 0.510 30.744 30.300 -0.109 0.000 1.054 153 R HN 0.850 nan 8.270 nan 0.000 0.507 154 A N 0.538 123.309 122.820 -0.082 0.000 2.601 154 A HA 0.461 4.781 4.320 -0.000 0.000 0.291 154 A C -1.142 176.414 177.584 -0.047 0.000 1.075 154 A CA -0.748 51.301 52.037 0.021 0.000 0.671 154 A CB 1.956 20.997 19.000 0.069 0.000 1.277 154 A HN 0.534 nan 8.150 nan 0.000 0.417 155 T N 1.625 116.211 114.554 0.053 0.000 2.794 155 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 155 T C 0.101 174.829 174.700 0.045 0.000 0.987 155 T CA -0.081 62.046 62.100 0.044 0.000 0.993 155 T CB 0.512 69.450 68.868 0.116 0.000 0.939 155 T HN 0.438 nan 8.240 nan 0.000 0.449 156 I N 3.159 123.746 120.570 0.028 0.000 2.556 156 I HA 0.482 4.652 4.170 -0.000 0.000 0.284 156 I C 1.149 177.282 176.117 0.028 0.000 1.114 156 I CA 0.651 61.968 61.300 0.027 0.000 1.418 156 I CB 0.069 38.080 38.000 0.018 0.000 1.394 156 I HN 0.939 nan 8.210 nan 0.000 0.552 157 G N 4.408 113.224 108.800 0.027 0.000 2.423 157 G HA2 0.058 4.018 3.960 -0.000 0.000 0.684 157 G HA3 0.058 4.018 3.960 -0.000 0.000 0.684 157 G C -0.876 174.040 174.900 0.027 0.000 1.309 157 G CA -0.549 44.565 45.100 0.023 0.000 0.950 157 G HN 0.796 nan 8.290 nan 0.000 0.587 158 V N -1.574 118.353 119.914 0.021 0.000 2.716 158 V HA 0.832 4.952 4.120 -0.000 0.000 0.304 158 V C 1.114 177.219 176.094 0.018 0.000 1.053 158 V CA -0.817 61.495 62.300 0.020 0.000 0.984 158 V CB 1.458 33.290 31.823 0.014 0.000 1.021 158 V HN 1.369 nan 8.190 nan 0.000 0.467 159 V N 3.172 123.097 119.914 0.018 0.000 2.763 159 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 159 V C 1.208 177.305 176.094 0.004 0.000 1.059 159 V CA 0.608 62.915 62.300 0.012 0.000 1.138 159 V CB 0.561 32.389 31.823 0.008 0.000 0.940 159 V HN 1.389 nan 8.190 nan 0.000 0.489 160 A N 3.490 126.310 122.820 0.000 0.000 2.346 160 A HA 0.556 4.876 4.320 -0.000 0.000 0.255 160 A C 1.502 179.083 177.584 -0.006 0.000 1.113 160 A CA 0.320 52.355 52.037 -0.003 0.000 0.798 160 A CB -0.442 18.555 19.000 -0.004 0.000 1.073 160 A HN 2.291 nan 8.150 nan 0.000 0.502 161 G N -1.127 107.671 108.800 -0.004 0.000 2.160 161 G HA2 0.076 4.036 3.960 -0.000 0.000 0.251 161 G HA3 0.076 4.036 3.960 -0.000 0.000 0.251 161 G C 0.852 175.747 174.900 -0.008 0.000 1.008 161 G CA 0.662 45.759 45.100 -0.005 0.000 0.724 161 G HN 1.962 nan 8.290 nan 0.000 0.514 162 G N -1.295 107.501 108.800 -0.006 0.000 2.484 162 G HA2 0.510 4.470 3.960 -0.000 0.000 0.235 162 G HA3 0.510 4.470 3.960 -0.000 0.000 0.235 162 G C 1.494 176.387 174.900 -0.012 0.000 1.282 162 G CA 1.403 46.499 45.100 -0.007 0.000 0.857 162 G HN 1.936 nan 8.290 nan 0.000 0.571 163 G N 1.017 109.808 108.800 -0.014 0.000 2.157 163 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 163 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 163 G C 1.349 176.228 174.900 -0.035 0.000 0.979 163 G CA 0.900 45.987 45.100 -0.021 0.000 0.650 163 G HN 0.901 nan 8.290 nan 0.000 0.529 164 R N -0.047 120.431 120.500 -0.036 0.000 2.105 164 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 164 R C 2.338 178.583 176.300 -0.092 0.000 1.135 164 R CA 2.175 58.241 56.100 -0.058 0.000 0.967 164 R CB -0.496 29.779 30.300 -0.041 0.000 0.861 164 R HN 0.360 nan 8.270 nan 0.000 0.442 165 T N 0.978 115.494 114.554 -0.063 0.000 3.035 165 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 165 T C 0.715 175.373 174.700 -0.069 0.000 1.109 165 T CA 1.078 63.139 62.100 -0.064 0.000 1.119 165 T CB -0.152 68.705 68.868 -0.018 0.000 0.900 165 T HN 0.331 nan 8.240 nan 0.000 0.503 166 D N 1.097 121.461 120.400 -0.060 0.000 2.218 166 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 166 D C 1.015 177.276 176.300 -0.064 0.000 0.976 166 D CA 0.999 54.970 54.000 -0.048 0.000 0.853 166 D CB 0.077 40.855 40.800 -0.037 0.000 0.939 166 D HN 0.364 nan 8.370 nan 0.000 0.481 167 K N 1.595 121.931 120.400 -0.106 0.000 2.183 167 K HA 0.243 4.563 4.320 -0.000 0.000 0.274 167 K C -2.426 174.068 176.600 -0.177 0.000 1.009 167 K CA -1.620 54.594 56.287 -0.122 0.000 0.888 167 K CB 1.580 34.000 32.500 -0.133 0.000 1.078 167 K HN -0.137 nan 8.250 nan 0.000 0.459 168 P HA 0.051 nan 4.420 nan 0.000 0.274 168 P C 0.070 177.319 177.300 -0.086 0.000 1.231 168 P CA -0.171 62.892 63.100 -0.061 0.000 0.790 168 P CB 0.503 32.214 31.700 0.018 0.000 0.951 169 F N 0.774 120.735 119.950 0.018 0.000 2.293 169 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 169 F C 2.155 177.972 175.800 0.029 0.000 1.086 169 F CA 1.070 59.080 58.000 0.017 0.000 1.375 169 F CB -0.273 38.732 39.000 0.008 0.000 1.045 169 F HN 0.063 nan 8.300 nan 0.000 0.516 170 V N -1.711 118.324 119.914 0.200 0.000 0.489 170 V HA -0.436 3.684 4.120 -0.000 0.000 0.092 170 V C 0.320 176.494 176.094 0.133 0.000 2.367 170 V CA 2.288 64.666 62.300 0.130 0.000 3.630 170 V CB -1.573 30.302 31.823 0.087 0.000 0.914 170 V HN 0.474 nan 8.190 nan 0.000 0.957 171 K N -0.239 120.254 120.400 0.155 0.000 2.443 171 K HA 0.918 5.238 4.320 -0.000 0.000 0.251 171 K C 0.727 177.413 176.600 0.143 0.000 0.972 171 K CA -0.201 56.165 56.287 0.130 0.000 0.833 171 K CB 2.441 35.002 32.500 0.103 0.000 1.317 171 K HN 0.327 nan 8.250 nan 0.000 0.441 172 A N 1.696 124.606 122.820 0.150 0.000 1.917 172 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 172 A C 2.079 179.769 177.584 0.177 0.000 1.182 172 A CA 2.242 54.422 52.037 0.240 0.000 0.633 172 A CB -1.573 17.576 19.000 0.248 0.000 0.819 172 A HN 0.969 nan 8.150 nan 0.000 0.448 173 G N -0.124 108.731 108.800 0.093 0.000 2.442 173 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 173 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 173 G C 1.411 176.321 174.900 0.017 0.000 1.141 173 G CA 1.226 46.319 45.100 -0.012 0.000 0.763 173 G HN 0.551 nan 8.290 nan 0.000 0.554 174 N N 0.505 119.288 118.700 0.137 0.000 2.142 174 N HA -0.045 4.695 4.740 -0.000 0.000 0.186 174 N C 2.130 177.692 175.510 0.087 0.000 1.023 174 N CA 0.701 53.896 53.050 0.242 0.000 0.852 174 N CB -0.263 38.415 38.487 0.319 0.000 0.998 174 N HN 0.125 nan 8.380 nan 0.000 0.424 175 K N 0.646 120.908 120.400 -0.231 0.000 2.032 175 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 175 K C 1.946 178.018 176.600 -0.880 0.000 1.048 175 K CA 1.111 56.887 56.287 -0.852 0.000 0.927 175 K CB -0.614 31.265 32.500 -1.035 0.000 0.712 175 K HN 0.415 nan 8.250 nan 0.000 0.441 176 H N 0.162 118.697 119.070 -0.893 0.000 2.289 176 H HA -0.180 4.376 4.556 -0.000 0.000 0.294 176 H C 2.059 177.146 175.328 -0.402 0.000 1.095 176 H CA 2.327 57.973 56.048 -0.671 0.000 1.256 176 H CB -0.011 29.566 29.762 -0.309 0.000 1.359 176 H HN 0.318 nan 8.280 nan 0.000 0.487 177 H N 0.160 119.249 119.070 0.031 0.000 2.387 177 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 177 H C 2.357 177.646 175.328 -0.065 0.000 1.099 177 H CA 1.576 57.645 56.048 0.037 0.000 1.315 177 H CB -0.214 29.604 29.762 0.092 0.000 1.380 177 H HN 0.459 nan 8.280 nan 0.000 0.513 178 K N 0.236 120.642 120.400 0.010 0.000 2.062 178 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 178 K C 2.136 178.669 176.600 -0.112 0.000 1.051 178 K CA 0.906 57.191 56.287 -0.004 0.000 0.941 178 K CB 0.037 32.566 32.500 0.048 0.000 0.719 178 K HN -0.014 nan 8.250 nan 0.000 0.440 179 M N 1.635 121.054 119.600 -0.302 0.000 2.202 179 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 179 M C 1.862 178.054 176.300 -0.180 0.000 1.063 179 M CA 1.549 56.669 55.300 -0.301 0.000 1.097 179 M CB -0.127 32.153 32.600 -0.532 0.000 1.382 179 M HN 0.034 nan 8.290 nan 0.000 0.413 180 K N -0.702 119.575 120.400 -0.206 0.000 2.362 180 K HA -0.011 4.309 4.320 -0.000 0.000 0.200 180 K C 1.203 177.779 176.600 -0.039 0.000 1.046 180 K CA 1.215 57.421 56.287 -0.135 0.000 0.952 180 K CB -0.013 32.404 32.500 -0.138 0.000 0.753 180 K HN 0.340 nan 8.250 nan 0.000 0.466 181 A N 0.656 123.478 122.820 0.003 0.000 2.345 181 A HA 0.161 4.481 4.320 -0.000 0.000 0.225 181 A C 0.008 177.679 177.584 0.144 0.000 1.243 181 A CA -0.215 51.874 52.037 0.087 0.000 0.875 181 A CB 0.130 19.205 19.000 0.126 0.000 0.929 181 A HN 0.022 nan 8.150 nan 0.000 0.502 182 R N -1.575 118.968 120.500 0.071 0.000 2.912 182 R HA 0.489 4.829 4.340 -0.000 0.000 0.262 182 R C 0.056 176.397 176.300 0.069 0.000 1.057 182 R CA -0.315 55.845 56.100 0.100 0.000 0.981 182 R CB 0.937 31.269 30.300 0.053 0.000 1.201 182 R HN 0.107 nan 8.270 nan 0.000 0.484 183 G N 0.845 109.701 108.800 0.094 0.000 3.161 183 G HA2 0.353 4.313 3.960 -0.000 0.000 0.293 183 G HA3 0.353 4.313 3.960 -0.000 0.000 0.293 183 G C -0.692 174.271 174.900 0.104 0.000 0.893 183 G CA 0.159 45.312 45.100 0.088 0.000 1.756 183 G HN 0.314 nan 8.290 nan 0.000 0.549 184 T N 0.118 114.725 114.554 0.087 0.000 2.932 184 T HA 0.407 4.757 4.350 -0.000 0.000 0.318 184 T C -0.810 173.946 174.700 0.094 0.000 1.265 184 T CA -0.853 61.317 62.100 0.117 0.000 1.036 184 T CB 2.423 71.346 68.868 0.092 0.000 1.209 184 T HN 0.352 nan 8.240 nan 0.000 0.484 185 K N 1.410 121.893 120.400 0.139 0.000 2.211 185 K HA 0.618 4.938 4.320 -0.000 0.000 0.275 185 K C -1.751 174.950 176.600 0.168 0.000 1.024 185 K CA -0.627 55.693 56.287 0.054 0.000 0.887 185 K CB 0.802 33.325 32.500 0.040 0.000 1.084 185 K HN 0.688 nan 8.250 nan 0.000 0.463 186 W N 6.684 127.940 121.300 -0.073 0.000 3.296 186 W HA 0.460 5.120 4.660 -0.000 0.000 0.314 186 W C -2.310 174.172 176.519 -0.061 0.000 1.238 186 W CA -1.402 55.906 57.345 -0.062 0.000 1.193 186 W CB 1.075 30.483 29.460 -0.087 0.000 1.383 186 W HN 0.638 nan 8.180 nan 0.000 0.545 187 P HA 0.303 nan 4.420 nan 0.000 0.293 187 P C -1.190 175.783 177.300 -0.546 0.000 1.298 187 P CA -0.114 62.127 63.100 -1.431 0.000 0.757 187 P CB 0.780 31.689 31.700 -1.318 0.000 1.262 188 N N -0.530 117.923 118.700 -0.412 0.000 2.443 188 N HA 0.273 5.013 4.740 -0.000 0.000 0.269 188 N C -0.759 174.667 175.510 -0.140 0.000 0.985 188 N CA -0.432 52.518 53.050 -0.166 0.000 0.921 188 N CB 1.833 40.288 38.487 -0.054 0.000 1.195 188 N HN 0.081 nan 8.380 nan 0.000 0.492 189 V N 2.836 122.683 119.914 -0.110 0.000 2.461 189 V HA 0.247 4.367 4.120 -0.000 0.000 0.275 189 V C 0.936 176.979 176.094 -0.085 0.000 1.047 189 V CA -0.596 61.648 62.300 -0.094 0.000 0.955 189 V CB 0.555 32.329 31.823 -0.080 0.000 0.988 189 V HN 0.460 nan 8.190 nan 0.000 0.471 190 R N 3.063 123.518 120.500 -0.076 0.000 2.590 190 R HA 0.226 4.566 4.340 -0.000 0.000 0.274 190 R C 1.605 177.820 176.300 -0.142 0.000 1.061 190 R CA 0.640 56.694 56.100 -0.078 0.000 1.081 190 R CB 0.348 30.625 30.300 -0.037 0.000 0.984 190 R HN 0.923 nan 8.270 nan 0.000 0.448 191 G N 1.249 109.889 108.800 -0.267 0.000 2.440 191 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 191 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 191 G C 1.120 175.922 174.900 -0.163 0.000 1.154 191 G CA 0.532 45.282 45.100 -0.585 0.000 0.767 191 G HN 0.412 nan 8.290 nan 0.000 0.552 192 V N 1.161 121.074 119.914 -0.002 0.000 3.026 192 V HA 0.014 4.134 4.120 -0.000 0.000 0.265 192 V C 2.820 178.917 176.094 0.005 0.000 1.121 192 V CA 1.545 63.865 62.300 0.034 0.000 1.142 192 V CB -0.255 31.575 31.823 0.012 0.000 0.730 192 V HN 0.479 nan 8.190 nan 0.000 0.503 193 A N -1.294 121.514 122.820 -0.020 0.000 2.308 193 A HA 0.394 4.714 4.320 -0.000 0.000 0.217 193 A C 1.023 178.599 177.584 -0.014 0.000 1.216 193 A CA 0.090 52.117 52.037 -0.016 0.000 0.864 193 A CB -0.110 18.873 19.000 -0.028 0.000 0.902 193 A HN 0.476 nan 8.150 nan 0.000 0.499 194 M N -0.314 119.279 119.600 -0.012 0.000 2.679 194 M HA 0.319 4.799 4.480 -0.000 0.000 0.287 194 M C -0.411 175.906 176.300 0.028 0.000 1.202 194 M CA -0.859 54.444 55.300 0.005 0.000 0.911 194 M CB 0.372 32.976 32.600 0.007 0.000 1.556 194 M HN 0.044 nan 8.290 nan 0.000 0.511 195 N N 0.182 118.901 118.700 0.032 0.000 2.493 195 N HA 0.280 5.020 4.740 -0.000 0.000 0.275 195 N C 0.534 176.074 175.510 0.049 0.000 1.186 195 N CA 0.007 53.077 53.050 0.033 0.000 0.978 195 N CB 1.329 39.831 38.487 0.024 0.000 1.184 195 N HN 0.768 nan 8.380 nan 0.000 0.487 196 A N 1.267 124.112 122.820 0.041 0.000 1.917 196 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 196 A C 2.102 179.708 177.584 0.036 0.000 1.182 196 A CA 1.684 53.748 52.037 0.044 0.000 0.633 196 A CB -0.806 18.211 19.000 0.029 0.000 0.819 196 A HN 0.497 nan 8.150 nan 0.000 0.448 197 V N 0.306 120.236 119.914 0.026 0.000 2.469 197 V HA -0.219 3.901 4.120 -0.000 0.000 0.251 197 V C 1.559 177.665 176.094 0.019 0.000 1.064 197 V CA 2.725 65.035 62.300 0.016 0.000 1.066 197 V CB -0.559 31.272 31.823 0.013 0.000 0.667 197 V HN 0.579 nan 8.190 nan 0.000 0.461 198 D N -1.941 118.484 120.400 0.040 0.000 2.333 198 D HA 0.145 4.785 4.640 -0.000 0.000 0.208 198 D C 0.478 176.841 176.300 0.104 0.000 0.984 198 D CA 0.574 54.608 54.000 0.056 0.000 0.873 198 D CB 0.286 41.120 40.800 0.057 0.000 0.935 198 D HN 0.706 nan 8.370 nan 0.000 0.521 199 H N -2.121 116.933 119.070 -0.026 0.000 3.094 199 H HA 0.182 4.738 4.556 -0.000 0.000 0.346 199 H C -2.227 173.073 175.328 -0.046 0.000 1.238 199 H CA -0.952 55.062 56.048 -0.056 0.000 1.209 199 H CB 2.098 31.830 29.762 -0.050 0.000 1.911 199 H HN -0.336 nan 8.280 nan 0.000 0.540 200 P HA -0.077 nan 4.420 nan 0.000 0.221 200 P C 0.474 177.935 177.300 0.270 0.000 1.145 200 P CA 1.401 64.426 63.100 -0.124 0.000 0.795 200 P CB 0.151 31.635 31.700 -0.360 0.000 0.775 201 F N -1.864 118.278 119.950 0.319 0.000 2.727 201 F HA 0.249 4.776 4.527 -0.000 0.000 0.302 201 F C 1.729 177.561 175.800 0.053 0.000 1.097 201 F CA -0.846 57.251 58.000 0.161 0.000 1.330 201 F CB 0.121 39.214 39.000 0.155 0.000 1.084 201 F HN -0.129 nan 8.300 nan 0.000 0.578 202 G N 0.552 109.512 108.800 0.267 0.000 2.634 202 G HA2 0.430 4.390 3.960 -0.000 0.000 0.255 202 G HA3 0.430 4.390 3.960 -0.000 0.000 0.255 202 G C 0.286 175.223 174.900 0.063 0.000 1.205 202 G CA 0.477 45.652 45.100 0.125 0.000 0.884 202 G HN 0.469 nan 8.290 nan 0.000 0.549 203 G N -1.622 107.199 108.800 0.036 0.000 2.685 203 G HA2 0.564 4.524 3.960 -0.000 0.000 0.387 203 G HA3 0.564 4.524 3.960 -0.000 0.000 0.387 203 G C 0.480 175.387 174.900 0.011 0.000 1.324 203 G CA 0.400 45.512 45.100 0.021 0.000 0.878 203 G HN 2.944 nan 8.290 nan 0.000 0.527 204 G N -2.306 106.510 108.800 0.026 0.000 2.690 204 G HA2 0.448 4.408 3.960 -0.000 0.000 0.686 204 G HA3 0.448 4.408 3.960 -0.000 0.000 0.686 204 G C 1.299 176.245 174.900 0.076 0.000 1.277 204 G CA 0.787 45.927 45.100 0.067 0.000 0.799 204 G HN 2.409 nan 8.290 nan 0.000 0.613 205 G N 0.072 108.925 108.800 0.088 0.000 2.511 205 G HA2 0.374 4.334 3.960 -0.000 0.000 0.217 205 G HA3 0.374 4.334 3.960 -0.000 0.000 0.217 205 G C 0.838 175.770 174.900 0.054 0.000 1.133 205 G CA 1.616 46.749 45.100 0.055 0.000 0.792 205 G HN 1.208 nan 8.290 nan 0.000 0.539 206 R N -0.979 119.576 120.500 0.091 0.000 2.831 206 R HA 0.488 4.828 4.340 -0.000 0.000 0.266 206 R C -1.364 175.035 176.300 0.165 0.000 1.051 206 R CA -0.868 55.279 56.100 0.079 0.000 0.943 206 R CB 0.847 31.157 30.300 0.017 0.000 1.228 206 R HN 0.004 nan 8.270 nan 0.000 0.467 207 Q N 1.033 120.904 119.800 0.119 0.000 2.322 207 Q HA 0.285 4.625 4.340 -0.000 0.000 0.256 207 Q C -1.145 174.966 176.000 0.185 0.000 0.960 207 Q CA -0.233 55.642 55.803 0.119 0.000 0.934 207 Q CB 0.959 29.727 28.738 0.049 0.000 1.200 207 Q HN 0.773 nan 8.270 nan 0.000 0.435 208 H N -0.132 118.907 119.070 -0.052 0.000 3.043 208 H HA 0.431 4.987 4.556 -0.000 0.000 0.317 208 H C -3.056 172.183 175.328 -0.148 0.000 1.321 208 H CA -2.060 53.931 56.048 -0.096 0.000 1.243 208 H CB 0.817 30.533 29.762 -0.077 0.000 1.924 208 H HN 0.289 nan 8.280 nan 0.000 0.527 209 P HA 0.137 nan 4.420 nan 0.000 0.279 209 P C 0.654 177.685 177.300 -0.447 0.000 1.239 209 P CA -0.045 62.671 63.100 -0.640 0.000 0.789 209 P CB 1.448 32.476 31.700 -1.121 0.000 0.933 210 G N 2.285 110.896 108.800 -0.316 0.000 3.026 210 G HA2 0.024 3.984 3.960 -0.000 0.000 0.208 210 G HA3 0.024 3.984 3.960 -0.000 0.000 0.208 210 G C 0.454 175.316 174.900 -0.063 0.000 1.169 210 G CA 0.143 45.124 45.100 -0.198 0.000 0.788 210 G HN 0.453 nan 8.290 nan 0.000 0.533 211 K N -0.862 119.498 120.400 -0.067 0.000 2.556 211 K HA 0.332 4.652 4.320 -0.000 0.000 0.289 211 K C -2.893 173.690 176.600 -0.027 0.000 1.040 211 K CA -1.575 54.711 56.287 -0.002 0.000 0.894 211 K CB 1.628 34.167 32.500 0.065 0.000 1.547 211 K HN -0.220 nan 8.250 nan 0.000 0.417 212 P HA 0.115 nan 4.420 nan 0.000 0.271 212 P C -0.542 176.802 177.300 0.073 0.000 1.216 212 P CA -0.051 63.060 63.100 0.017 0.000 0.776 212 P CB 0.787 32.504 31.700 0.029 0.000 0.881 213 K N 0.443 120.882 120.400 0.064 0.000 2.217 213 K HA 0.032 4.352 4.320 -0.000 0.000 0.202 213 K C 0.620 177.329 176.600 0.182 0.000 1.051 213 K CA 0.659 57.068 56.287 0.204 0.000 0.952 213 K CB -0.086 32.504 32.500 0.150 0.000 0.736 213 K HN 0.372 nan 8.250 nan 0.000 0.453 214 S N 1.764 117.526 115.700 0.103 0.000 2.429 214 S HA 0.105 4.575 4.470 -0.000 0.000 0.292 214 S C -0.195 174.446 174.600 0.069 0.000 1.183 214 S CA -0.329 57.917 58.200 0.076 0.000 1.088 214 S CB 0.075 63.305 63.200 0.050 0.000 1.018 214 S HN 0.107 nan 8.310 nan 0.000 0.511 215 I N 3.137 123.743 120.570 0.061 0.000 2.437 215 I HA 0.365 4.535 4.170 -0.000 0.000 0.298 215 I C 0.472 176.602 176.117 0.021 0.000 0.984 215 I CA -0.126 61.198 61.300 0.039 0.000 1.214 215 I CB 1.735 39.748 38.000 0.023 0.000 1.365 215 I HN 0.541 nan 8.210 nan 0.000 0.469 216 S N 5.598 121.306 115.700 0.014 0.000 2.573 216 S HA 0.138 4.608 4.470 -0.000 0.000 0.277 216 S C 1.430 176.031 174.600 0.002 0.000 1.346 216 S CA -0.109 58.096 58.200 0.008 0.000 1.034 216 S CB 0.589 63.791 63.200 0.005 0.000 0.879 216 S HN 0.689 nan 8.310 nan 0.000 0.528 217 R N 2.089 122.590 120.500 0.002 0.000 2.120 217 R HA -0.026 4.314 4.340 -0.000 0.000 0.234 217 R C 1.124 177.421 176.300 -0.006 0.000 1.123 217 R CA 1.290 57.389 56.100 -0.001 0.000 0.975 217 R CB -0.940 29.360 30.300 0.001 0.000 0.866 217 R HN 0.687 nan 8.270 nan 0.000 0.446 218 N N 0.621 119.318 118.700 -0.006 0.000 2.521 218 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 218 N C 0.223 175.724 175.510 -0.014 0.000 1.146 218 N CA 0.343 53.387 53.050 -0.009 0.000 0.893 218 N CB -0.014 38.469 38.487 -0.006 0.000 0.975 218 N HN 0.088 nan 8.380 nan 0.000 0.451 219 A N 2.850 125.660 122.820 -0.016 0.000 2.511 219 A HA 0.204 4.524 4.320 -0.000 0.000 0.242 219 A C -1.829 175.735 177.584 -0.033 0.000 1.069 219 A CA -0.752 51.270 52.037 -0.025 0.000 0.763 219 A CB -0.131 18.852 19.000 -0.029 0.000 1.001 219 A HN 0.051 nan 8.150 nan 0.000 0.498 220 P HA 0.259 nan 4.420 nan 0.000 0.274 220 P C -2.804 174.462 177.300 -0.057 0.000 1.237 220 P CA -1.514 61.561 63.100 -0.042 0.000 0.793 220 P CB 0.142 31.818 31.700 -0.040 0.000 0.977 221 P HA 0.056 nan 4.420 nan 0.000 0.268 221 P C 0.856 178.106 177.300 -0.084 0.000 1.204 221 P CA 0.901 63.959 63.100 -0.070 0.000 0.768 221 P CB 0.173 31.836 31.700 -0.062 0.000 0.842 222 G N 3.100 111.834 108.800 -0.110 0.000 2.278 222 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.210 222 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.210 222 G C 1.042 175.840 174.900 -0.171 0.000 1.000 222 G CA 0.241 45.263 45.100 -0.130 0.000 0.635 222 G HN 0.619 nan 8.290 nan 0.000 0.495 223 R N 0.543 120.954 120.500 -0.148 0.000 2.412 223 R HA 0.269 4.609 4.340 -0.000 0.000 0.212 223 R C 0.947 177.152 176.300 -0.159 0.000 0.878 223 R CA 0.363 56.369 56.100 -0.158 0.000 1.022 223 R CB 0.151 30.392 30.300 -0.098 0.000 1.265 223 R HN 0.142 nan 8.270 nan 0.000 0.620 224 K N 2.487 122.813 120.400 -0.124 0.000 2.237 224 K HA 0.115 4.435 4.320 -0.000 0.000 0.283 224 K C -0.801 175.721 176.600 -0.129 0.000 1.080 224 K CA -0.112 56.116 56.287 -0.098 0.000 0.965 224 K CB 0.348 32.810 32.500 -0.064 0.000 1.098 224 K HN 0.102 nan 8.250 nan 0.000 0.434 225 V N 0.108 119.925 119.914 -0.163 0.000 3.206 225 V HA 0.864 4.984 4.120 -0.000 0.000 0.305 225 V C 0.298 176.324 176.094 -0.113 0.000 1.257 225 V CA -0.058 62.124 62.300 -0.197 0.000 1.057 225 V CB 1.043 32.603 31.823 -0.438 0.000 1.075 225 V HN 0.870 nan 8.190 nan 0.000 0.443 226 G N 1.381 110.172 108.800 -0.016 0.000 2.498 226 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.251 226 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.251 226 G C -0.699 174.278 174.900 0.129 0.000 1.170 226 G CA 0.367 45.582 45.100 0.192 0.000 0.944 226 G HN 1.193 nan 8.290 nan 0.000 0.567 227 D N 1.764 122.246 120.400 0.137 0.000 2.441 227 D HA 0.431 5.071 4.640 -0.000 0.000 0.221 227 D C 0.712 177.049 176.300 0.060 0.000 1.156 227 D CA -0.029 54.023 54.000 0.086 0.000 0.896 227 D CB 0.288 41.137 40.800 0.082 0.000 1.028 227 D HN 0.518 nan 8.370 nan 0.000 0.509 228 I N 1.502 122.097 120.570 0.042 0.000 2.581 228 I HA 0.003 4.173 4.170 -0.000 0.000 0.285 228 I C 1.208 177.339 176.117 0.024 0.000 1.129 228 I CA -0.152 61.164 61.300 0.026 0.000 1.397 228 I CB 0.241 38.250 38.000 0.015 0.000 1.399 228 I HN 0.418 nan 8.210 nan 0.000 0.537 229 A N 4.650 127.483 122.820 0.022 0.000 2.665 229 A HA -0.200 4.120 4.320 -0.000 0.000 0.301 229 A C 0.879 178.475 177.584 0.021 0.000 1.509 229 A CA 0.795 52.843 52.037 0.018 0.000 0.789 229 A CB -2.071 16.937 19.000 0.013 0.000 1.024 229 A HN 0.930 nan 8.150 nan 0.000 0.460 230 S N -0.855 114.861 115.700 0.027 0.000 2.515 230 S HA 0.312 4.782 4.470 -0.000 0.000 0.285 230 S C 0.901 175.514 174.600 0.021 0.000 1.265 230 S CA 0.253 58.469 58.200 0.026 0.000 1.079 230 S CB 0.948 64.168 63.200 0.033 0.000 0.877 230 S HN 0.538 nan 8.310 nan 0.000 0.493 231 K N 2.407 122.818 120.400 0.018 0.000 2.288 231 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 231 K C 0.855 177.464 176.600 0.015 0.000 1.048 231 K CA 0.825 57.121 56.287 0.015 0.000 0.956 231 K CB -0.172 32.336 32.500 0.012 0.000 0.746 231 K HN 0.898 nan 8.250 nan 0.000 0.461 232 R N -1.087 119.423 120.500 0.017 0.000 2.774 232 R HA 0.265 4.605 4.340 -0.000 0.000 0.279 232 R C -1.284 175.028 176.300 0.020 0.000 1.022 232 R CA -0.933 55.177 56.100 0.017 0.000 0.855 232 R CB 0.839 31.148 30.300 0.014 0.000 1.279 232 R HN -0.034 nan 8.270 nan 0.000 0.485 233 T N -2.365 112.201 114.554 0.020 0.000 2.812 233 T HA 0.820 5.170 4.350 -0.000 0.000 0.294 233 T C 0.572 175.283 174.700 0.019 0.000 1.159 233 T CA -0.275 61.838 62.100 0.022 0.000 1.008 233 T CB 1.395 70.278 68.868 0.025 0.000 1.289 233 T HN 1.680 nan 8.240 nan 0.000 0.514 234 G N 0.927 109.738 108.800 0.019 0.000 2.642 234 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.231 234 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.231 234 G C 0.155 175.064 174.900 0.016 0.000 1.338 234 G CA 0.219 45.329 45.100 0.016 0.000 0.883 234 G HN 0.959 nan 8.290 nan 0.000 0.570 235 R N -0.145 120.363 120.500 0.013 0.000 2.383 235 R HA 0.334 4.674 4.340 -0.000 0.000 0.205 235 R C 1.657 177.963 176.300 0.011 0.000 0.875 235 R CA 0.343 56.451 56.100 0.013 0.000 1.039 235 R CB 0.262 30.570 30.300 0.013 0.000 1.267 235 R HN 0.923 nan 8.270 nan 0.000 0.635 236 G N 0.797 109.603 108.800 0.009 0.000 2.684 236 G HA2 0.388 4.348 3.960 -0.000 0.000 0.255 236 G HA3 0.388 4.348 3.960 -0.000 0.000 0.255 236 G C 0.365 175.270 174.900 0.008 0.000 1.219 236 G CA 0.353 45.457 45.100 0.008 0.000 0.901 236 G HN 0.352 nan 8.290 nan 0.000 0.548 237 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