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 3g6e_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 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 R N 0.145 120.638 120.500 -0.012 0.000 2.668 2 R HA 0.548 4.888 4.340 -0.000 0.000 0.279 2 R C 0.091 176.379 176.300 -0.020 0.000 0.976 2 R CA -0.937 55.157 56.100 -0.010 0.000 0.978 2 R CB 1.254 31.555 30.300 0.001 0.000 1.133 2 R HN 0.361 nan 8.270 nan 0.000 0.484 3 R N 2.533 123.019 120.500 -0.022 0.000 2.570 3 R HA 0.063 4.403 4.340 -0.000 0.000 0.277 3 R C 0.711 176.992 176.300 -0.031 0.000 1.039 3 R CA 0.035 56.113 56.100 -0.037 0.000 1.065 3 R CB -0.173 30.105 30.300 -0.038 0.000 0.964 3 R HN 0.605 nan 8.270 nan 0.000 0.428 4 I N -0.945 119.594 120.570 -0.052 0.000 3.138 4 I HA -0.036 4.134 4.170 -0.000 0.000 0.288 4 I C 1.593 177.701 176.117 -0.015 0.000 1.148 4 I CA -0.443 60.840 61.300 -0.028 0.000 1.315 4 I CB 0.507 38.453 38.000 -0.090 0.000 1.426 4 I HN 0.563 nan 8.210 nan 0.000 0.615 5 Q N 2.030 121.850 119.800 0.033 0.000 2.135 5 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 5 Q C 1.938 177.894 176.000 -0.073 0.000 0.981 5 Q CA 2.106 57.928 55.803 0.030 0.000 0.856 5 Q CB -0.369 28.425 28.738 0.094 0.000 0.902 5 Q HN 1.051 nan 8.270 nan 0.000 0.425 6 G N -0.173 108.588 108.800 -0.065 0.000 2.509 6 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 6 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 6 G C 1.091 175.894 174.900 -0.163 0.000 1.124 6 G CA 0.383 45.418 45.100 -0.108 0.000 0.776 6 G HN 0.384 nan 8.290 nan 0.000 0.547 7 Q N -0.648 119.062 119.800 -0.150 0.000 2.250 7 Q HA 0.091 4.431 4.340 -0.000 0.000 0.200 7 Q C 2.712 178.592 176.000 -0.200 0.000 0.941 7 Q CA 0.309 56.024 55.803 -0.146 0.000 0.872 7 Q CB 0.094 28.772 28.738 -0.101 0.000 0.965 7 Q HN 0.214 nan 8.270 nan 0.000 0.480 8 R N 0.467 120.815 120.500 -0.253 0.000 2.148 8 R HA 0.009 4.349 4.340 -0.000 0.000 0.223 8 R C 2.014 177.861 176.300 -0.755 0.000 1.088 8 R CA 0.839 56.745 56.100 -0.323 0.000 0.985 8 R CB -0.047 30.164 30.300 -0.148 0.000 0.880 8 R HN 0.110 nan 8.270 nan 0.000 0.451 9 R N -0.782 119.128 120.500 -0.983 0.000 2.082 9 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 9 R C 2.186 178.206 176.300 -0.467 0.000 1.136 9 R CA 1.740 57.202 56.100 -1.064 0.000 0.935 9 R CB -0.768 29.208 30.300 -0.539 0.000 0.842 9 R HN 0.394 nan 8.270 nan 0.000 0.430 10 G N 0.450 109.083 108.800 -0.278 0.000 2.479 10 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 10 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 10 G C 1.276 176.117 174.900 -0.099 0.000 1.115 10 G CA 0.309 45.323 45.100 -0.143 0.000 0.757 10 G HN 0.311 nan 8.290 nan 0.000 0.560 11 R N -0.081 120.350 120.500 -0.115 0.000 2.237 11 R HA 0.071 4.411 4.340 -0.000 0.000 0.219 11 R C 1.863 178.163 176.300 -0.000 0.000 1.080 11 R CA 0.464 56.536 56.100 -0.047 0.000 0.995 11 R CB -0.195 30.084 30.300 -0.034 0.000 0.875 11 R HN 0.369 nan 8.270 nan 0.000 0.462 12 G N 1.980 110.787 108.800 0.010 0.000 2.246 12 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.273 12 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.273 12 G C 0.298 175.268 174.900 0.117 0.000 1.055 12 G CA 0.576 45.718 45.100 0.069 0.000 0.851 12 G HN 0.462 nan 8.290 nan 0.000 0.500 13 T N -2.695 111.978 114.554 0.199 0.000 2.766 13 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 13 T C 1.631 176.417 174.700 0.142 0.000 1.024 13 T CA 0.673 62.877 62.100 0.175 0.000 1.018 13 T CB 1.566 70.558 68.868 0.208 0.000 1.002 13 T HN 0.669 nan 8.240 nan 0.000 0.532 14 S N 0.576 116.308 115.700 0.053 0.000 2.378 14 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 14 S C 2.099 176.669 174.600 -0.050 0.000 1.052 14 S CA 2.278 60.478 58.200 -0.000 0.000 1.084 14 S CB -1.427 61.759 63.200 -0.022 0.000 0.950 14 S HN 0.866 nan 8.310 nan 0.000 0.440 15 T N 0.553 115.015 114.554 -0.154 0.000 2.849 15 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 15 T C 1.142 175.552 174.700 -0.484 0.000 1.066 15 T CA 1.591 63.458 62.100 -0.388 0.000 1.130 15 T CB -0.402 68.074 68.868 -0.653 0.000 0.864 15 T HN 0.548 nan 8.240 nan 0.000 0.481 16 F N 0.081 120.042 119.950 0.017 0.000 2.731 16 F HA 0.328 4.855 4.527 -0.000 0.000 0.298 16 F C 1.425 177.237 175.800 0.019 0.000 1.106 16 F CA -0.509 57.504 58.000 0.021 0.000 1.329 16 F CB 0.143 39.154 39.000 0.017 0.000 1.100 16 F HN -0.228 nan 8.300 nan 0.000 0.592 17 R N 1.086 121.671 120.500 0.142 0.000 2.582 17 R HA 0.542 4.882 4.340 -0.000 0.000 0.271 17 R C 0.067 176.391 176.300 0.039 0.000 1.078 17 R CA -0.314 55.836 56.100 0.083 0.000 1.127 17 R CB 0.734 31.064 30.300 0.050 0.000 1.038 17 R HN 0.077 nan 8.270 nan 0.000 0.500 18 A N 3.499 126.330 122.820 0.018 0.000 2.340 18 A HA 0.292 4.612 4.320 -0.000 0.000 0.268 18 A C -1.925 175.548 177.584 -0.186 0.000 1.100 18 A CA -1.390 50.622 52.037 -0.041 0.000 0.803 18 A CB 0.204 19.217 19.000 0.023 0.000 1.043 18 A HN 0.537 nan 8.150 nan 0.000 0.488 19 P HA 0.100 nan 4.420 nan 0.000 0.226 19 P C 0.481 177.340 177.300 -0.735 0.000 1.783 19 P CA 0.036 62.937 63.100 -0.332 0.000 0.980 19 P CB 0.047 31.586 31.700 -0.268 0.000 1.967 20 S N 1.319 116.687 115.700 -0.554 0.000 2.407 20 S HA -0.199 4.271 4.470 -0.000 0.000 0.235 20 S C 1.755 176.219 174.600 -0.225 0.000 1.036 20 S CA 1.557 59.467 58.200 -0.483 0.000 1.013 20 S CB -0.966 62.152 63.200 -0.137 0.000 0.820 20 S HN 0.640 nan 8.310 nan 0.000 0.476 21 H N 0.576 119.528 119.070 -0.195 0.000 2.545 21 H HA 0.156 4.712 4.556 -0.000 0.000 0.282 21 H C 1.425 176.724 175.328 -0.049 0.000 1.020 21 H CA 0.768 56.764 56.048 -0.087 0.000 1.243 21 H CB -0.291 29.432 29.762 -0.065 0.000 1.377 21 H HN 0.337 nan 8.280 nan 0.000 0.581 22 R N -0.164 120.013 120.500 -0.537 0.000 2.393 22 R HA 0.192 4.532 4.340 -0.000 0.000 0.244 22 R C -0.309 176.026 176.300 0.058 0.000 0.920 22 R CA -0.223 55.703 56.100 -0.289 0.000 1.076 22 R CB 0.471 30.547 30.300 -0.373 0.000 1.119 22 R HN 0.323 nan 8.270 nan 0.000 0.524 23 Y N 0.518 120.759 120.300 -0.097 0.000 2.320 23 Y HA 0.135 4.685 4.550 -0.000 0.000 0.324 23 Y C 1.370 177.248 175.900 -0.037 0.000 1.190 23 Y CA -0.814 57.252 58.100 -0.057 0.000 1.215 23 Y CB 1.582 40.017 38.460 -0.042 0.000 1.221 23 Y HN -0.158 nan 8.280 nan 0.000 0.486 24 K N 2.133 122.592 120.400 0.097 0.000 1.991 24 K HA 0.208 4.528 4.320 -0.000 0.000 0.208 24 K C -0.047 176.572 176.600 0.031 0.000 1.038 24 K CA 0.800 57.111 56.287 0.039 0.000 0.943 24 K CB 0.095 32.594 32.500 -0.003 0.000 0.736 24 K HN 0.629 nan 8.250 nan 0.000 0.440 25 A N 0.927 123.747 122.820 0.000 0.000 2.572 25 A HA 0.273 4.593 4.320 -0.000 0.000 0.295 25 A C -1.804 175.769 177.584 -0.018 0.000 1.072 25 A CA -0.683 51.355 52.037 0.002 0.000 0.691 25 A CB 1.610 20.612 19.000 0.003 0.000 1.291 25 A HN 0.157 nan 8.150 nan 0.000 0.404 26 D N 1.911 122.307 120.400 -0.008 0.000 2.483 26 D HA 0.347 4.987 4.640 -0.000 0.000 0.220 26 D C -0.096 176.180 176.300 -0.040 0.000 1.173 26 D CA -0.034 53.952 54.000 -0.023 0.000 0.964 26 D CB -0.243 40.551 40.800 -0.009 0.000 1.046 26 D HN 0.404 nan 8.370 nan 0.000 0.517 27 L N 3.465 124.653 121.223 -0.058 0.000 2.694 27 L HA 0.066 4.406 4.340 -0.000 0.000 0.287 27 L C 0.809 177.613 176.870 -0.111 0.000 1.249 27 L CA 0.491 55.292 54.840 -0.064 0.000 1.177 27 L CB -0.539 41.479 42.059 -0.068 0.000 1.435 27 L HN 0.231 nan 8.230 nan 0.000 0.440 28 E N 0.648 120.793 120.200 -0.092 0.000 2.249 28 E HA 0.412 4.762 4.350 -0.000 0.000 0.263 28 E C -0.572 175.981 176.600 -0.079 0.000 0.950 28 E CA -1.092 55.221 56.400 -0.145 0.000 0.827 28 E CB 1.513 31.161 29.700 -0.087 0.000 1.220 28 E HN 0.330 nan 8.360 nan 0.000 0.411 29 H N 1.177 120.235 119.070 -0.020 0.000 2.629 29 H HA 0.182 4.738 4.556 -0.000 0.000 0.357 29 H C 0.138 175.433 175.328 -0.057 0.000 1.121 29 H CA 0.072 56.107 56.048 -0.023 0.000 1.406 29 H CB 0.554 30.305 29.762 -0.018 0.000 1.456 29 H HN 0.214 nan 8.280 nan 0.000 0.579 30 R N 1.460 121.983 120.500 0.039 0.000 2.641 30 R HA 0.071 4.411 4.340 -0.000 0.000 0.269 30 R C -0.151 176.100 176.300 -0.081 0.000 1.074 30 R CA -0.186 55.846 56.100 -0.112 0.000 1.133 30 R CB 0.561 30.660 30.300 -0.335 0.000 1.029 30 R HN 0.500 nan 8.270 nan 0.000 0.488 31 K N 2.216 122.559 120.400 -0.095 0.000 2.231 31 K HA 0.214 4.534 4.320 -0.000 0.000 0.275 31 K C -0.894 175.659 176.600 -0.078 0.000 1.105 31 K CA -0.302 55.946 56.287 -0.065 0.000 0.931 31 K CB 1.254 33.725 32.500 -0.048 0.000 1.296 31 K HN 0.200 nan 8.250 nan 0.000 0.446 32 V N 2.927 122.801 119.914 -0.067 0.000 2.630 32 V HA 0.116 4.236 4.120 -0.000 0.000 0.305 32 V C 0.780 176.851 176.094 -0.037 0.000 1.046 32 V CA -0.626 61.638 62.300 -0.059 0.000 0.934 32 V CB 1.711 33.499 31.823 -0.059 0.000 1.003 32 V HN 0.667 nan 8.190 nan 0.000 0.451 33 E N 1.187 121.369 120.200 -0.030 0.000 2.014 33 E HA 0.088 4.438 4.350 -0.000 0.000 0.190 33 E C 0.306 176.896 176.600 -0.016 0.000 0.980 33 E CA 0.892 57.279 56.400 -0.021 0.000 0.807 33 E CB 0.299 29.989 29.700 -0.017 0.000 0.770 33 E HN 0.745 nan 8.360 nan 0.000 0.451 34 D N -2.774 117.617 120.400 -0.016 0.000 2.419 34 D HA 0.244 4.884 4.640 -0.000 0.000 0.194 34 D C -0.333 175.961 176.300 -0.010 0.000 1.096 34 D CA 0.645 54.638 54.000 -0.012 0.000 0.821 34 D CB 0.939 41.733 40.800 -0.009 0.000 3.027 34 D HN 0.293 nan 8.370 nan 0.000 0.479 35 G N 3.224 112.019 108.800 -0.009 0.000 3.465 35 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 35 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 35 G C 0.617 175.515 174.900 -0.003 0.000 0.984 35 G CA 0.969 46.066 45.100 -0.005 0.000 0.864 35 G HN 0.696 nan 8.290 nan 0.000 0.485 36 D N -0.790 119.607 120.400 -0.004 0.000 2.758 36 D HA -0.257 4.383 4.640 -0.000 0.000 0.191 36 D C 1.564 177.872 176.300 0.013 0.000 1.036 36 D CA 2.485 56.486 54.000 0.002 0.000 1.030 36 D CB -1.536 39.266 40.800 0.003 0.000 1.109 36 D HN 1.420 nan 8.370 nan 0.000 0.430 37 V N -0.949 118.972 119.914 0.012 0.000 3.377 37 V HA 0.169 4.289 4.120 -0.000 0.000 0.290 37 V C 0.656 176.771 176.094 0.035 0.000 1.188 37 V CA 0.102 62.414 62.300 0.021 0.000 1.265 37 V CB -0.818 31.014 31.823 0.015 0.000 1.011 37 V HN 0.259 nan 8.190 nan 0.000 0.440 38 I N 1.897 122.493 120.570 0.045 0.000 2.411 38 I HA 0.851 5.021 4.170 -0.000 0.000 0.284 38 I C 0.213 176.429 176.117 0.164 0.000 1.012 38 I CA -0.400 60.949 61.300 0.081 0.000 1.119 38 I CB 0.891 38.887 38.000 -0.006 0.000 1.261 38 I HN 0.423 nan 8.210 nan 0.000 0.448 39 A N 4.327 127.283 122.820 0.228 0.000 2.566 39 A HA 1.023 5.343 4.320 -0.000 0.000 0.292 39 A C -0.447 177.236 177.584 0.164 0.000 1.112 39 A CA -0.489 51.667 52.037 0.199 0.000 0.707 39 A CB 2.224 21.274 19.000 0.084 0.000 1.302 39 A HN 0.777 nan 8.150 nan 0.000 0.409 40 G N -0.783 107.970 108.800 -0.078 0.000 2.677 40 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 40 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 40 G C -1.072 173.664 174.900 -0.274 0.000 1.435 40 G CA -0.281 44.618 45.100 -0.333 0.000 0.826 40 G HN 0.829 nan 8.290 nan 0.000 0.491 41 T N 0.399 114.808 114.554 -0.240 0.000 2.829 41 T HA 0.494 4.844 4.350 -0.000 0.000 0.282 41 T C 0.200 174.793 174.700 -0.178 0.000 0.990 41 T CA -0.401 61.603 62.100 -0.160 0.000 1.028 41 T CB 1.840 70.649 68.868 -0.099 0.000 0.951 41 T HN 0.429 nan 8.240 nan 0.000 0.460 42 V N 4.221 124.057 119.914 -0.131 0.000 2.439 42 V HA 0.068 4.188 4.120 -0.000 0.000 0.271 42 V C 1.225 177.274 176.094 -0.076 0.000 1.040 42 V CA -0.016 62.220 62.300 -0.107 0.000 1.002 42 V CB 0.709 32.487 31.823 -0.076 0.000 1.000 42 V HN 0.853 nan 8.190 nan 0.000 0.477 43 V N 2.794 122.666 119.914 -0.071 0.000 2.500 43 V HA 0.129 4.249 4.120 -0.000 0.000 0.243 43 V C 0.624 176.699 176.094 -0.032 0.000 1.039 43 V CA 1.314 63.586 62.300 -0.047 0.000 1.053 43 V CB -0.001 31.797 31.823 -0.042 0.000 0.695 43 V HN 0.946 nan 8.190 nan 0.000 0.463 44 D N -1.613 118.770 120.400 -0.029 0.000 2.583 44 D HA 0.393 5.033 4.640 -0.000 0.000 0.248 44 D C -1.687 174.604 176.300 -0.015 0.000 1.209 44 D CA -0.396 53.594 54.000 -0.017 0.000 0.848 44 D CB 2.443 43.237 40.800 -0.010 0.000 1.431 44 D HN -0.131 nan 8.370 nan 0.000 0.436 45 I N 2.222 122.788 120.570 -0.007 0.000 2.411 45 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 45 I C 0.242 176.366 176.117 0.010 0.000 1.012 45 I CA -0.356 60.943 61.300 -0.002 0.000 1.119 45 I CB 1.147 39.146 38.000 -0.001 0.000 1.261 45 I HN 0.274 nan 8.210 nan 0.000 0.448 46 E N 3.313 123.520 120.200 0.013 0.000 2.249 46 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 46 E C -0.974 175.657 176.600 0.051 0.000 0.950 46 E CA -0.898 55.521 56.400 0.032 0.000 0.827 46 E CB 2.198 31.910 29.700 0.019 0.000 1.220 46 E HN 0.460 nan 8.360 nan 0.000 0.411 47 H N 0.661 119.718 119.070 -0.022 0.000 2.527 47 H HA 0.144 4.700 4.556 -0.000 0.000 0.321 47 H C -1.180 174.127 175.328 -0.035 0.000 1.087 47 H CA -0.438 55.593 56.048 -0.028 0.000 1.337 47 H CB 0.862 30.610 29.762 -0.025 0.000 1.440 47 H HN 0.218 nan 8.280 nan 0.000 0.490 48 D N 5.393 125.464 120.400 -0.549 0.000 2.317 48 D HA 0.195 4.835 4.640 -0.000 0.000 0.234 48 D C -1.907 174.032 176.300 -0.602 0.000 1.112 48 D CA -2.623 51.119 54.000 -0.429 0.000 0.840 48 D CB 1.757 42.379 40.800 -0.296 0.000 1.078 48 D HN 0.416 nan 8.370 nan 0.000 0.486 49 P HA 0.010 nan 4.420 nan 0.000 0.226 49 P C 0.629 177.765 177.300 -0.274 0.000 1.153 49 P CA 0.627 63.630 63.100 -0.162 0.000 0.777 49 P CB 0.371 32.105 31.700 0.055 0.000 0.794 50 A N -0.003 122.466 122.820 -0.585 0.000 2.021 50 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 50 A C 1.861 179.220 177.584 -0.376 0.000 1.163 50 A CA 0.864 52.413 52.037 -0.813 0.000 0.676 50 A CB -0.353 17.937 19.000 -1.183 0.000 0.818 50 A HN 0.143 nan 8.150 nan 0.000 0.453 51 R N -1.501 118.821 120.500 -0.297 0.000 2.509 51 R HA 0.314 4.654 4.340 -0.000 0.000 0.297 51 R C 0.241 176.459 176.300 -0.138 0.000 0.951 51 R CA 0.515 56.506 56.100 -0.182 0.000 1.103 51 R CB 0.301 30.505 30.300 -0.159 0.000 1.283 51 R HN 0.171 nan 8.270 nan 0.000 0.534 52 S N 0.222 115.815 115.700 -0.178 0.000 3.581 52 S HA -0.209 4.261 4.470 -0.000 0.000 0.354 52 S C -0.124 174.448 174.600 -0.047 0.000 1.059 52 S CA 0.824 58.982 58.200 -0.070 0.000 1.060 52 S CB -1.100 62.124 63.200 0.040 0.000 0.908 52 S HN 0.674 nan 8.310 nan 0.000 0.475 53 A N 0.632 123.368 122.820 -0.140 0.000 2.527 53 A HA 0.896 5.216 4.320 -0.000 0.000 0.293 53 A C -2.881 174.646 177.584 -0.097 0.000 1.117 53 A CA -1.723 50.273 52.037 -0.069 0.000 0.723 53 A CB 1.399 20.361 19.000 -0.062 0.000 1.313 53 A HN 0.134 nan 8.150 nan 0.000 0.411 54 P HA 0.418 nan 4.420 nan 0.000 0.277 54 P C -0.877 176.397 177.300 -0.044 0.000 1.240 54 P CA -0.191 62.894 63.100 -0.025 0.000 0.798 54 P CB 1.598 33.303 31.700 0.009 0.000 0.979 55 V N 1.240 121.131 119.914 -0.039 0.000 2.577 55 V HA 0.638 4.758 4.120 -0.000 0.000 0.303 55 V C -0.705 175.379 176.094 -0.016 0.000 1.042 55 V CA -0.893 61.386 62.300 -0.035 0.000 0.872 55 V CB 1.521 33.310 31.823 -0.057 0.000 0.998 55 V HN 0.764 nan 8.190 nan 0.000 0.423 56 A N 5.734 128.548 122.820 -0.010 0.000 2.320 56 A HA 0.845 5.165 4.320 -0.000 0.000 0.287 56 A C 0.376 177.953 177.584 -0.012 0.000 1.181 56 A CA 0.132 52.162 52.037 -0.012 0.000 0.831 56 A CB 0.884 19.875 19.000 -0.015 0.000 1.102 56 A HN 1.853 nan 8.150 nan 0.000 0.513 57 A N 3.015 125.823 122.820 -0.019 0.000 2.310 57 A HA 0.563 4.883 4.320 -0.000 0.000 0.300 57 A C -0.232 177.317 177.584 -0.059 0.000 1.269 57 A CA -0.256 51.769 52.037 -0.020 0.000 0.909 57 A CB -0.060 18.932 19.000 -0.013 0.000 1.144 57 A HN 0.914 nan 8.150 nan 0.000 0.540 58 V N 2.738 122.601 119.914 -0.085 0.000 2.555 58 V HA 0.416 4.536 4.120 -0.000 0.000 0.302 58 V C 0.073 176.013 176.094 -0.256 0.000 1.038 58 V CA -0.628 61.529 62.300 -0.238 0.000 0.887 58 V CB 1.775 33.352 31.823 -0.409 0.000 0.991 58 V HN 0.956 nan 8.190 nan 0.000 0.434 59 E N 2.934 122.959 120.200 -0.292 0.000 2.145 59 E HA 0.509 4.859 4.350 -0.000 0.000 0.270 59 E C -1.392 175.048 176.600 -0.266 0.000 0.906 59 E CA -0.487 55.816 56.400 -0.161 0.000 0.761 59 E CB 1.022 30.679 29.700 -0.071 0.000 1.116 59 E HN 0.500 nan 8.360 nan 0.000 0.408 60 F N 1.932 121.885 119.950 0.005 0.000 2.370 60 F HA 0.168 4.695 4.527 -0.000 0.000 0.319 60 F C 1.788 177.590 175.800 0.003 0.000 1.129 60 F CA -0.231 57.771 58.000 0.004 0.000 1.109 60 F CB 0.730 39.733 39.000 0.005 0.000 1.262 60 F HN 0.600 nan 8.300 nan 0.000 0.534 61 E N 0.354 120.685 120.200 0.218 0.000 2.171 61 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 61 E C 1.221 177.877 176.600 0.094 0.000 0.997 61 E CA 1.569 58.039 56.400 0.116 0.000 0.810 61 E CB -0.172 29.589 29.700 0.101 0.000 0.738 61 E HN 0.601 nan 8.360 nan 0.000 0.467 62 D N -1.259 119.208 120.400 0.111 0.000 2.340 62 D HA 0.008 4.648 4.640 -0.000 0.000 0.220 62 D C 1.060 177.402 176.300 0.069 0.000 1.039 62 D CA 0.749 54.791 54.000 0.069 0.000 0.866 62 D CB 0.617 41.444 40.800 0.044 0.000 0.913 62 D HN 0.230 nan 8.370 nan 0.000 0.523 63 G N 1.185 110.041 108.800 0.094 0.000 2.140 63 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.211 63 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.211 63 G C -0.857 174.098 174.900 0.092 0.000 1.013 63 G CA -0.281 44.866 45.100 0.078 0.000 0.705 63 G HN 0.342 nan 8.290 nan 0.000 0.508 64 D N -0.313 120.176 120.400 0.149 0.000 2.317 64 D HA 0.537 5.177 4.640 -0.000 0.000 0.234 64 D C 0.500 176.932 176.300 0.218 0.000 1.112 64 D CA -0.468 53.627 54.000 0.157 0.000 0.840 64 D CB 0.789 41.663 40.800 0.123 0.000 1.078 64 D HN 0.226 nan 8.370 nan 0.000 0.486 65 R N 2.897 123.475 120.500 0.131 0.000 2.235 65 R HA 0.367 4.707 4.340 -0.000 0.000 0.338 65 R C -0.800 175.569 176.300 0.115 0.000 1.087 65 R CA -0.260 55.902 56.100 0.104 0.000 0.948 65 R CB 0.046 30.379 30.300 0.055 0.000 1.099 65 R HN 0.361 nan 8.270 nan 0.000 0.483 66 R N 3.642 124.242 120.500 0.167 0.000 2.750 66 R HA 0.432 4.772 4.340 -0.000 0.000 0.281 66 R C -0.792 175.582 176.300 0.123 0.000 0.972 66 R CA -1.008 55.185 56.100 0.155 0.000 0.912 66 R CB 1.925 32.354 30.300 0.216 0.000 1.187 66 R HN 0.374 nan 8.270 nan 0.000 0.464 67 L N 3.363 124.632 121.223 0.078 0.000 2.290 67 L HA 0.454 4.794 4.340 -0.000 0.000 0.284 67 L C -0.172 176.734 176.870 0.060 0.000 1.078 67 L CA -0.234 54.635 54.840 0.048 0.000 0.815 67 L CB 0.950 43.020 42.059 0.019 0.000 1.162 67 L HN 0.462 nan 8.230 nan 0.000 0.435 68 I N 3.248 123.854 120.570 0.061 0.000 2.693 68 I HA 0.270 4.440 4.170 -0.000 0.000 0.303 68 I C -0.592 175.547 176.117 0.037 0.000 1.025 68 I CA -1.028 60.318 61.300 0.077 0.000 1.086 68 I CB 1.988 40.067 38.000 0.133 0.000 1.268 68 I HN 0.349 nan 8.210 nan 0.000 0.440 69 L N 6.947 128.191 121.223 0.035 0.000 2.485 69 L HA 0.356 4.696 4.340 -0.000 0.000 0.279 69 L C 0.056 176.942 176.870 0.026 0.000 1.124 69 L CA -0.037 54.810 54.840 0.012 0.000 0.888 69 L CB -0.322 41.737 42.059 0.000 0.000 1.217 69 L HN 0.587 nan 8.230 nan 0.000 0.464 70 A N 8.000 130.825 122.820 0.008 0.000 2.454 70 A HA 0.598 4.918 4.320 -0.000 0.000 0.260 70 A C -2.260 175.329 177.584 0.009 0.000 1.106 70 A CA -0.863 51.179 52.037 0.008 0.000 0.780 70 A CB -0.509 18.490 19.000 -0.003 0.000 1.044 70 A HN 0.719 nan 8.150 nan 0.000 0.498 71 P HA 0.306 nan 4.420 nan 0.000 0.297 71 P C -0.316 176.988 177.300 0.007 0.000 1.307 71 P CA -0.716 62.392 63.100 0.014 0.000 0.773 71 P CB 0.566 32.278 31.700 0.020 0.000 1.265 72 E N -0.162 120.041 120.200 0.005 0.000 2.331 72 E HA 0.386 4.736 4.350 -0.000 0.000 0.272 72 E C 0.187 176.788 176.600 0.001 0.000 1.036 72 E CA -0.038 56.363 56.400 0.002 0.000 0.864 72 E CB -0.291 29.410 29.700 0.001 0.000 1.035 72 E HN 0.687 nan 8.360 nan 0.000 0.408 73 G N 2.562 111.361 108.800 -0.001 0.000 2.248 73 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.263 73 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.263 73 G C -0.530 174.367 174.900 -0.004 0.000 1.082 73 G CA 0.090 45.188 45.100 -0.003 0.000 0.863 73 G HN 0.414 nan 8.290 nan 0.000 0.495 74 V N 0.012 119.922 119.914 -0.005 0.000 2.483 74 V HA 0.874 4.994 4.120 -0.000 0.000 0.297 74 V C 0.788 176.875 176.094 -0.013 0.000 1.027 74 V CA 0.151 62.445 62.300 -0.009 0.000 0.855 74 V CB 1.592 33.410 31.823 -0.007 0.000 0.995 74 V HN 0.947 nan 8.190 nan 0.000 0.424 75 G N 2.841 111.631 108.800 -0.016 0.000 2.816 75 G HA2 0.633 4.593 3.960 -0.000 0.000 0.288 75 G HA3 0.633 4.593 3.960 -0.000 0.000 0.288 75 G C -0.827 174.059 174.900 -0.025 0.000 1.334 75 G CA -0.784 44.305 45.100 -0.018 0.000 0.978 75 G HN 0.483 nan 8.290 nan 0.000 0.493 76 V N 0.778 120.678 119.914 -0.023 0.000 2.585 76 V HA 0.441 4.561 4.120 -0.000 0.000 0.296 76 V C 1.574 177.652 176.094 -0.028 0.000 1.035 76 V CA 1.854 64.137 62.300 -0.028 0.000 1.084 76 V CB 0.308 32.118 31.823 -0.023 0.000 0.953 76 V HN 1.925 nan 8.190 nan 0.000 0.483 77 G N 4.162 112.940 108.800 -0.036 0.000 2.313 77 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 77 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 77 G C -0.080 174.798 174.900 -0.036 0.000 1.023 77 G CA -0.048 45.032 45.100 -0.033 0.000 0.626 77 G HN 0.698 nan 8.290 nan 0.000 0.503 78 D N 1.495 121.873 120.400 -0.036 0.000 2.472 78 D HA 0.444 5.084 4.640 -0.000 0.000 0.237 78 D C 0.407 176.677 176.300 -0.049 0.000 1.141 78 D CA 0.475 54.454 54.000 -0.035 0.000 0.875 78 D CB 0.841 41.623 40.800 -0.030 0.000 1.192 78 D HN 0.483 nan 8.370 nan 0.000 0.450 79 E N 1.671 121.847 120.200 -0.040 0.000 2.156 79 E HA 0.377 4.727 4.350 -0.000 0.000 0.279 79 E C -0.980 175.599 176.600 -0.035 0.000 0.965 79 E CA -0.630 55.742 56.400 -0.046 0.000 0.789 79 E CB 0.652 30.334 29.700 -0.030 0.000 1.098 79 E HN 0.339 nan 8.360 nan 0.000 0.397 80 L N 3.626 124.820 121.223 -0.048 0.000 2.346 80 L HA 0.430 4.770 4.340 -0.000 0.000 0.276 80 L C -0.369 176.520 176.870 0.032 0.000 1.006 80 L CA -0.844 53.988 54.840 -0.013 0.000 0.817 80 L CB 1.883 43.928 42.059 -0.022 0.000 1.272 80 L HN 0.495 nan 8.230 nan 0.000 0.421 81 Q N 1.976 121.807 119.800 0.053 0.000 2.337 81 Q HA 0.617 4.957 4.340 -0.000 0.000 0.266 81 Q C -1.280 174.768 176.000 0.081 0.000 1.023 81 Q CA -0.639 55.211 55.803 0.077 0.000 0.829 81 Q CB 3.294 32.057 28.738 0.043 0.000 1.306 81 Q HN 0.349 nan 8.270 nan 0.000 0.449 82 V N 1.766 121.741 119.914 0.102 0.000 2.407 82 V HA 0.931 5.051 4.120 -0.000 0.000 0.291 82 V C 0.169 176.264 176.094 0.002 0.000 1.018 82 V CA -0.280 62.044 62.300 0.041 0.000 0.842 82 V CB 1.192 33.044 31.823 0.048 0.000 0.996 82 V HN 0.943 nan 8.190 nan 0.000 0.426 83 G N 2.800 111.588 108.800 -0.020 0.000 2.341 83 G HA2 0.281 4.241 3.960 -0.000 0.000 0.293 83 G HA3 0.281 4.241 3.960 -0.000 0.000 0.293 83 G C 0.012 174.901 174.900 -0.018 0.000 1.298 83 G CA 0.023 45.110 45.100 -0.021 0.000 0.868 83 G HN 0.388 nan 8.290 nan 0.000 0.540 84 V N 0.367 120.272 119.914 -0.014 0.000 2.307 84 V HA -0.043 4.077 4.120 -0.000 0.000 0.245 84 V C 2.445 178.535 176.094 -0.006 0.000 1.045 84 V CA 2.547 64.841 62.300 -0.010 0.000 1.024 84 V CB -0.451 31.366 31.823 -0.009 0.000 0.651 84 V HN 0.698 nan 8.190 nan 0.000 0.449 85 S N 0.355 116.052 115.700 -0.004 0.000 2.679 85 S HA 0.501 4.971 4.470 -0.000 0.000 0.233 85 S C 0.752 175.353 174.600 0.002 0.000 0.951 85 S CA 0.191 58.390 58.200 -0.002 0.000 0.973 85 S CB -0.294 62.906 63.200 -0.001 0.000 0.778 85 S HN 0.545 nan 8.310 nan 0.000 0.477 86 A N 1.777 124.599 122.820 0.002 0.000 2.425 86 A HA 0.226 4.546 4.320 -0.000 0.000 0.242 86 A C 0.424 178.011 177.584 0.006 0.000 1.077 86 A CA -0.282 51.759 52.037 0.006 0.000 0.781 86 A CB 0.139 19.142 19.000 0.005 0.000 1.020 86 A HN 0.461 nan 8.150 nan 0.000 0.494 87 E N 0.808 121.013 120.200 0.008 0.000 2.360 87 E HA 0.189 4.539 4.350 -0.000 0.000 0.269 87 E C -0.532 176.072 176.600 0.008 0.000 1.022 87 E CA -0.171 56.233 56.400 0.007 0.000 0.887 87 E CB 0.257 29.961 29.700 0.007 0.000 0.990 87 E HN 0.509 nan 8.360 nan 0.000 0.426 88 I N 4.210 124.785 120.570 0.008 0.000 2.397 88 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 88 I C 0.167 176.289 176.117 0.009 0.000 1.125 88 I CA 0.050 61.356 61.300 0.010 0.000 1.961 88 I CB -0.439 37.569 38.000 0.013 0.000 1.508 88 I HN 0.298 nan 8.210 nan 0.000 0.886 89 A N 4.842 127.667 122.820 0.008 0.000 2.356 89 A HA 0.806 5.126 4.320 -0.000 0.000 0.323 89 A C -2.671 174.918 177.584 0.008 0.000 1.119 89 A CA -1.848 50.193 52.037 0.007 0.000 0.790 89 A CB 0.881 19.883 19.000 0.005 0.000 1.273 89 A HN 0.127 nan 8.150 nan 0.000 0.452 90 P HA 0.363 nan 4.420 nan 0.000 0.271 90 P C 0.813 178.119 177.300 0.009 0.000 1.233 90 P CA 1.734 64.839 63.100 0.009 0.000 0.764 90 P CB 0.786 32.490 31.700 0.006 0.000 0.825 91 G N 2.094 110.903 108.800 0.015 0.000 2.184 91 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.206 91 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.206 91 G C 0.088 175.002 174.900 0.023 0.000 0.995 91 G CA -0.576 44.535 45.100 0.018 0.000 0.651 91 G HN 0.490 nan 8.290 nan 0.000 0.511 92 N N 0.768 119.478 118.700 0.017 0.000 2.443 92 N HA 0.655 5.395 4.740 -0.000 0.000 0.295 92 N C -0.440 175.066 175.510 -0.007 0.000 1.076 92 N CA 0.075 53.133 53.050 0.014 0.000 0.919 92 N CB 1.469 39.962 38.487 0.011 0.000 1.176 92 N HN 0.088 nan 8.380 nan 0.000 0.487 93 T N 2.467 117.002 114.554 -0.031 0.000 2.770 93 T HA 0.675 5.025 4.350 -0.000 0.000 0.283 93 T C -0.345 174.295 174.700 -0.100 0.000 0.988 93 T CA -0.625 61.405 62.100 -0.117 0.000 0.957 93 T CB -0.083 68.630 68.868 -0.258 0.000 0.930 93 T HN 0.388 nan 8.240 nan 0.000 0.443 94 L N 1.328 122.501 121.223 -0.084 0.000 2.506 94 L HA 0.759 5.099 4.340 -0.000 0.000 0.257 94 L C -3.000 173.851 176.870 -0.032 0.000 0.964 94 L CA -2.892 51.919 54.840 -0.049 0.000 0.836 94 L CB 1.805 43.854 42.059 -0.018 0.000 1.384 94 L HN 0.209 nan 8.230 nan 0.000 0.410 95 P HA 0.079 nan 4.420 nan 0.000 0.267 95 P C 0.920 178.247 177.300 0.045 0.000 1.200 95 P CA -0.119 62.989 63.100 0.014 0.000 0.772 95 P CB 1.059 32.768 31.700 0.016 0.000 0.855 96 L N 1.679 122.939 121.223 0.062 0.000 2.263 96 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 96 L C 2.488 179.484 176.870 0.211 0.000 1.111 96 L CA 1.893 56.787 54.840 0.091 0.000 0.773 96 L CB -0.871 41.225 42.059 0.063 0.000 0.906 96 L HN 0.427 nan 8.230 nan 0.000 0.439 97 A N -0.390 122.539 122.820 0.182 0.000 1.898 97 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 97 A C 2.161 179.783 177.584 0.064 0.000 1.181 97 A CA 1.213 53.352 52.037 0.170 0.000 0.620 97 A CB -0.184 18.842 19.000 0.043 0.000 0.819 97 A HN 0.360 nan 8.150 nan 0.000 0.442 98 E N -0.184 120.049 120.200 0.056 0.000 2.371 98 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 98 E C 0.189 176.823 176.600 0.057 0.000 1.012 98 E CA 0.150 56.564 56.400 0.024 0.000 0.860 98 E CB -0.123 29.584 29.700 0.012 0.000 0.811 98 E HN 0.640 nan 8.360 nan 0.000 0.502 99 I N 4.517 125.150 120.570 0.105 0.000 2.371 99 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 99 I C -2.004 174.211 176.117 0.164 0.000 1.028 99 I CA -2.004 59.354 61.300 0.096 0.000 1.345 99 I CB 0.797 38.835 38.000 0.064 0.000 1.407 99 I HN -0.217 nan 8.210 nan 0.000 0.501 100 P HA 0.086 nan 4.420 nan 0.000 0.272 100 P C -0.738 176.611 177.300 0.081 0.000 1.230 100 P CA -0.338 62.838 63.100 0.127 0.000 0.788 100 P CB 0.527 32.267 31.700 0.067 0.000 0.949 101 E N 0.140 120.387 120.200 0.077 0.000 2.398 101 E HA 0.297 4.647 4.350 -0.000 0.000 0.263 101 E C 1.065 177.665 176.600 -0.000 0.000 1.046 101 E CA 0.227 56.626 56.400 -0.002 0.000 0.908 101 E CB -0.236 29.472 29.700 0.013 0.000 0.963 101 E HN 0.795 nan 8.360 nan 0.000 0.431 102 G N 1.337 110.125 108.800 -0.020 0.000 2.143 102 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.249 102 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.249 102 G C 0.020 174.917 174.900 -0.006 0.000 0.981 102 G CA 0.041 45.134 45.100 -0.011 0.000 0.665 102 G HN 0.360 nan 8.290 nan 0.000 0.528 103 V N 1.377 121.288 119.914 -0.005 0.000 2.370 103 V HA 0.451 4.571 4.120 -0.000 0.000 0.283 103 V C -1.793 174.301 176.094 -0.001 0.000 1.023 103 V CA -1.770 60.531 62.300 0.001 0.000 0.857 103 V CB 1.801 33.630 31.823 0.010 0.000 0.985 103 V HN 0.076 nan 8.190 nan 0.000 0.443 104 P HA 0.187 nan 4.420 nan 0.000 0.267 104 P C -0.642 176.665 177.300 0.012 0.000 1.209 104 P CA 0.412 63.514 63.100 0.004 0.000 0.763 104 P CB 0.924 32.626 31.700 0.005 0.000 0.816 105 V N 4.598 124.522 119.914 0.016 0.000 3.001 105 V HA 0.709 4.829 4.120 -0.000 0.000 0.314 105 V C -0.347 175.773 176.094 0.044 0.000 1.099 105 V CA -0.464 61.854 62.300 0.030 0.000 0.989 105 V CB 2.014 33.855 31.823 0.029 0.000 1.040 105 V HN 0.897 nan 8.190 nan 0.000 0.434 106 C N 2.614 121.951 119.300 0.061 0.000 3.154 106 C HA 0.711 5.171 4.460 -0.000 0.000 0.312 106 C C 0.178 175.233 174.990 0.109 0.000 1.349 106 C CA -0.792 58.271 59.018 0.075 0.000 1.518 106 C CB 1.167 28.941 27.740 0.056 0.000 1.934 106 C HN 1.120 nan 8.230 nan 0.000 0.462 107 N N 0.011 118.772 118.700 0.102 0.000 2.714 107 N HA -0.144 4.596 4.740 -0.000 0.000 0.253 107 N C -0.430 175.178 175.510 0.164 0.000 1.024 107 N CA 0.839 53.945 53.050 0.093 0.000 0.726 107 N CB -1.030 37.511 38.487 0.091 0.000 0.908 107 N HN 0.867 nan 8.380 nan 0.000 0.542 108 V N 0.591 120.604 119.914 0.167 0.000 2.614 108 V HA 0.167 4.287 4.120 -0.000 0.000 0.291 108 V C 1.140 177.326 176.094 0.153 0.000 1.049 108 V CA -0.334 62.090 62.300 0.207 0.000 1.038 108 V CB 1.230 33.211 31.823 0.263 0.000 0.980 108 V HN 0.226 nan 8.190 nan 0.000 0.481 109 E N 2.069 122.356 120.200 0.145 0.000 2.349 109 E HA 0.232 4.582 4.350 -0.000 0.000 0.265 109 E C 0.681 177.343 176.600 0.102 0.000 1.064 109 E CA -0.183 56.251 56.400 0.056 0.000 0.886 109 E CB 1.342 31.094 29.700 0.086 0.000 1.036 109 E HN 0.656 nan 8.360 nan 0.000 0.413 110 S N 0.964 116.658 115.700 -0.010 0.000 2.398 110 S HA -0.012 4.458 4.470 -0.000 0.000 0.220 110 S C 0.729 175.389 174.600 0.101 0.000 1.046 110 S CA 0.229 58.499 58.200 0.116 0.000 0.953 110 S CB 0.352 63.519 63.200 -0.054 0.000 0.856 110 S HN 0.381 nan 8.310 nan 0.000 0.506 111 S N 2.306 118.028 115.700 0.037 0.000 2.473 111 S HA 0.547 5.017 4.470 -0.000 0.000 0.307 111 S C -2.955 171.663 174.600 0.031 0.000 1.094 111 S CA -2.004 56.217 58.200 0.036 0.000 1.070 111 S CB 1.468 64.678 63.200 0.018 0.000 1.019 111 S HN 0.188 nan 8.310 nan 0.000 0.480 112 P HA 0.132 nan 4.420 nan 0.000 0.258 112 P C 0.731 178.047 177.300 0.027 0.000 1.172 112 P CA 1.171 64.293 63.100 0.037 0.000 0.762 112 P CB 0.023 31.743 31.700 0.033 0.000 0.764 113 G N 3.825 112.646 108.800 0.036 0.000 2.159 113 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 113 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 113 G C 0.541 175.449 174.900 0.013 0.000 0.986 113 G CA 0.367 45.483 45.100 0.027 0.000 0.651 113 G HN 0.563 nan 8.290 nan 0.000 0.523 114 D N -0.712 119.690 120.400 0.003 0.000 2.277 114 D HA 0.367 5.007 4.640 -0.000 0.000 0.208 114 D C 1.969 178.235 176.300 -0.057 0.000 0.962 114 D CA 1.470 55.450 54.000 -0.032 0.000 0.865 114 D CB -0.357 40.410 40.800 -0.055 0.000 0.939 114 D HN 1.600 nan 8.370 nan 0.000 0.510 115 G N -1.282 107.490 108.800 -0.047 0.000 2.184 115 G HA2 0.178 4.138 3.960 -0.000 0.000 0.206 115 G HA3 0.178 4.138 3.960 -0.000 0.000 0.206 115 G C 0.683 175.346 174.900 -0.396 0.000 0.995 115 G CA -0.016 44.991 45.100 -0.154 0.000 0.651 115 G HN 1.346 nan 8.290 nan 0.000 0.511 116 G N -0.805 107.847 108.800 -0.246 0.000 3.367 116 G HA2 0.368 4.328 3.960 -0.000 0.000 0.686 116 G HA3 0.368 4.328 3.960 -0.000 0.000 0.686 116 G C 0.071 174.825 174.900 -0.243 0.000 1.146 116 G CA 0.523 45.471 45.100 -0.253 0.000 0.913 116 G HN 0.631 nan 8.290 nan 0.000 0.554 117 K N 1.095 121.311 120.400 -0.306 0.000 2.410 117 K HA 0.287 4.607 4.320 -0.000 0.000 0.204 117 K C 1.017 177.372 176.600 -0.408 0.000 1.268 117 K CA 0.579 56.582 56.287 -0.473 0.000 0.896 117 K CB 0.136 32.126 32.500 -0.851 0.000 1.401 117 K HN 0.464 nan 8.250 nan 0.000 0.479 118 F N 1.555 121.501 119.950 -0.008 0.000 2.370 118 F HA 0.421 4.948 4.527 -0.000 0.000 0.324 118 F C 0.874 176.674 175.800 -0.001 0.000 1.116 118 F CA -0.625 57.373 58.000 -0.003 0.000 1.123 118 F CB 0.500 39.502 39.000 0.003 0.000 1.238 118 F HN 0.152 nan 8.300 nan 0.000 0.536 119 A N 1.715 124.667 122.820 0.219 0.000 2.251 119 A HA -0.243 4.077 4.320 -0.000 0.000 0.283 119 A C 0.944 178.568 177.584 0.066 0.000 1.415 119 A CA 0.834 52.938 52.037 0.112 0.000 0.742 119 A CB -1.409 17.650 19.000 0.098 0.000 1.151 119 A HN 0.917 nan 8.150 nan 0.000 0.354 120 R N -0.224 120.300 120.500 0.040 0.000 2.394 120 R HA 0.385 4.725 4.340 -0.000 0.000 0.220 120 R C 1.111 177.406 176.300 -0.007 0.000 0.887 120 R CA 0.553 56.656 56.100 0.004 0.000 1.034 120 R CB 0.496 30.781 30.300 -0.025 0.000 1.179 120 R HN 0.986 nan 8.270 nan 0.000 0.561 121 A N 1.203 124.024 122.820 0.003 0.000 2.346 121 A HA 0.304 4.624 4.320 -0.000 0.000 0.252 121 A C 0.130 177.711 177.584 -0.005 0.000 1.089 121 A CA -0.212 51.822 52.037 -0.006 0.000 0.797 121 A CB 0.410 19.413 19.000 0.006 0.000 1.047 121 A HN 0.152 nan 8.150 nan 0.000 0.494 122 S N 0.101 115.794 115.700 -0.012 0.000 2.673 122 S HA 0.342 4.812 4.470 -0.000 0.000 0.308 122 S C 1.519 176.116 174.600 -0.005 0.000 1.246 122 S CA 1.061 59.254 58.200 -0.011 0.000 1.077 122 S CB -0.160 63.031 63.200 -0.014 0.000 0.814 122 S HN 2.175 nan 8.310 nan 0.000 0.503 123 G N 1.634 110.432 108.800 -0.003 0.000 2.220 123 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.269 123 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.269 123 G C 0.395 175.297 174.900 0.004 0.000 0.977 123 G CA 0.429 45.529 45.100 -0.001 0.000 0.634 123 G HN 1.402 nan 8.290 nan 0.000 0.539 124 V N -0.931 118.988 119.914 0.008 0.000 3.264 124 V HA 0.793 4.913 4.120 -0.000 0.000 0.304 124 V C -0.050 176.054 176.094 0.017 0.000 1.086 124 V CA -0.043 62.264 62.300 0.013 0.000 1.090 124 V CB 1.514 33.349 31.823 0.019 0.000 1.112 124 V HN 1.410 nan 8.190 nan 0.000 0.472 125 N N 0.141 118.852 118.700 0.017 0.000 2.710 125 N HA 0.733 5.473 4.740 -0.000 0.000 0.257 125 N C -1.062 174.457 175.510 0.015 0.000 1.327 125 N CA -0.306 52.756 53.050 0.020 0.000 0.861 125 N CB 1.771 40.266 38.487 0.013 0.000 1.532 125 N HN 1.154 nan 8.380 nan 0.000 0.499 126 A N 0.182 123.014 122.820 0.019 0.000 2.324 126 A HA 0.680 5.000 4.320 -0.000 0.000 0.330 126 A C -0.863 176.717 177.584 -0.006 0.000 1.165 126 A CA -0.463 51.577 52.037 0.004 0.000 0.813 126 A CB 1.395 20.407 19.000 0.020 0.000 1.197 126 A HN 0.659 nan 8.150 nan 0.000 0.484 127 Q N 0.933 120.719 119.800 -0.022 0.000 2.325 127 Q HA 0.539 4.879 4.340 -0.000 0.000 0.262 127 Q C -1.316 174.658 176.000 -0.043 0.000 0.968 127 Q CA -0.421 55.366 55.803 -0.027 0.000 0.877 127 Q CB 1.357 30.079 28.738 -0.026 0.000 1.253 127 Q HN 0.688 nan 8.270 nan 0.000 0.448 128 L N 5.419 126.614 121.223 -0.048 0.000 2.281 128 L HA 0.311 4.651 4.340 -0.000 0.000 0.285 128 L C -0.785 176.027 176.870 -0.098 0.000 1.074 128 L CA 0.633 55.422 54.840 -0.085 0.000 0.817 128 L CB 0.372 42.374 42.059 -0.095 0.000 1.168 128 L HN 0.967 nan 8.230 nan 0.000 0.434 129 L N 2.276 123.431 121.223 -0.114 0.000 2.670 129 L HA 0.310 4.650 4.340 -0.000 0.000 0.177 129 L C 0.406 177.211 176.870 -0.107 0.000 1.181 129 L CA 0.055 54.840 54.840 -0.091 0.000 0.856 129 L CB -0.154 41.868 42.059 -0.062 0.000 1.205 129 L HN 0.511 nan 8.230 nan 0.000 0.506 130 T N -0.924 113.563 114.554 -0.112 0.000 2.902 130 T HA 0.436 4.786 4.350 -0.000 0.000 0.283 130 T C -1.012 173.617 174.700 -0.118 0.000 1.009 130 T CA -0.349 61.706 62.100 -0.076 0.000 1.051 130 T CB 1.666 70.516 68.868 -0.030 0.000 0.999 130 T HN 0.086 nan 8.240 nan 0.000 0.474 131 H N 0.147 119.217 119.070 -0.001 0.000 2.621 131 H HA 0.637 5.193 4.556 -0.000 0.000 0.360 131 H C -0.612 174.716 175.328 0.001 0.000 1.163 131 H CA -0.571 55.477 56.048 0.001 0.000 1.194 131 H CB 1.858 31.621 29.762 0.001 0.000 1.649 131 H HN 0.733 nan 8.280 nan 0.000 0.532 132 D N -1.009 119.502 120.400 0.185 0.000 2.713 132 D HA 0.204 4.844 4.640 -0.000 0.000 0.306 132 D C 0.174 176.511 176.300 0.061 0.000 1.299 132 D CA -0.582 53.469 54.000 0.085 0.000 0.823 132 D CB 1.368 42.204 40.800 0.059 0.000 1.353 132 D HN 0.433 nan 8.370 nan 0.000 0.447 133 R N -0.233 120.286 120.500 0.032 0.000 2.210 133 R HA 0.246 4.586 4.340 -0.000 0.000 0.203 133 R C 1.098 177.414 176.300 0.026 0.000 1.010 133 R CA 0.528 56.639 56.100 0.019 0.000 1.008 133 R CB 0.086 30.391 30.300 0.008 0.000 0.923 133 R HN 0.329 nan 8.270 nan 0.000 0.469 134 N N -0.384 118.335 118.700 0.031 0.000 2.510 134 N HA 0.032 4.772 4.740 -0.000 0.000 0.186 134 N C -0.141 175.390 175.510 0.035 0.000 1.051 134 N CA 0.412 53.479 53.050 0.028 0.000 0.877 134 N CB 1.147 39.647 38.487 0.021 0.000 1.183 134 N HN -0.101 nan 8.380 nan 0.000 0.443 135 V N 0.559 120.497 119.914 0.041 0.000 2.841 135 V HA 0.711 4.831 4.120 -0.000 0.000 0.310 135 V C -1.592 174.528 176.094 0.044 0.000 1.090 135 V CA -0.714 61.608 62.300 0.037 0.000 0.930 135 V CB 1.918 33.753 31.823 0.020 0.000 1.014 135 V HN 0.136 nan 8.190 nan 0.000 0.425 136 A N 5.474 128.310 122.820 0.026 0.000 2.310 136 A HA 0.739 5.059 4.320 -0.000 0.000 0.304 136 A C -0.866 176.691 177.584 -0.045 0.000 1.231 136 A CA -0.445 51.581 52.037 -0.017 0.000 0.799 136 A CB 1.212 20.211 19.000 -0.003 0.000 1.162 136 A HN 0.889 nan 8.150 nan 0.000 0.486 137 V N 3.724 123.597 119.914 -0.068 0.000 2.427 137 V HA 0.280 4.400 4.120 -0.000 0.000 0.268 137 V C 0.060 176.105 176.094 -0.083 0.000 1.046 137 V CA -0.126 62.135 62.300 -0.066 0.000 0.970 137 V CB 0.900 32.691 31.823 -0.054 0.000 1.001 137 V HN 0.581 nan 8.190 nan 0.000 0.476 138 V N 5.228 125.094 119.914 -0.080 0.000 2.513 138 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 138 V C 0.112 176.150 176.094 -0.093 0.000 1.035 138 V CA -1.005 61.246 62.300 -0.081 0.000 0.889 138 V CB 1.891 33.672 31.823 -0.070 0.000 0.988 138 V HN 0.803 nan 8.190 nan 0.000 0.440 139 K N 5.070 125.424 120.400 -0.076 0.000 2.268 139 K HA 0.500 4.820 4.320 -0.000 0.000 0.276 139 K C -0.556 175.999 176.600 -0.075 0.000 1.080 139 K CA -0.450 55.793 56.287 -0.074 0.000 0.910 139 K CB 0.509 32.978 32.500 -0.052 0.000 1.163 139 K HN 0.597 nan 8.250 nan 0.000 0.465 140 L N 5.545 126.703 121.223 -0.109 0.000 2.473 140 L HA 0.119 4.459 4.340 -0.000 0.000 0.268 140 L C -0.979 175.859 176.870 -0.053 0.000 1.215 140 L CA -1.548 53.229 54.840 -0.105 0.000 0.823 140 L CB 0.301 42.241 42.059 -0.198 0.000 1.099 140 L HN 0.543 nan 8.230 nan 0.000 0.483 141 P HA -0.165 nan 4.420 nan 0.000 0.222 141 P C 1.132 178.427 177.300 -0.008 0.000 1.142 141 P CA 1.248 64.344 63.100 -0.006 0.000 0.788 141 P CB 0.068 31.776 31.700 0.013 0.000 0.767 142 S N -2.028 113.662 115.700 -0.017 0.000 2.528 142 S HA 0.282 4.752 4.470 -0.000 0.000 0.219 142 S C 1.669 176.257 174.600 -0.020 0.000 0.985 142 S CA 0.589 58.781 58.200 -0.013 0.000 0.914 142 S CB -0.821 62.371 63.200 -0.014 0.000 0.776 142 S HN 0.301 nan 8.310 nan 0.000 0.526 143 G N 0.746 109.528 108.800 -0.030 0.000 2.163 143 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.213 143 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.213 143 G C -0.249 174.626 174.900 -0.041 0.000 0.991 143 G CA 0.054 45.136 45.100 -0.030 0.000 0.653 143 G HN 0.626 nan 8.290 nan 0.000 0.518 144 E N 0.710 120.876 120.200 -0.058 0.000 2.283 144 E HA 0.475 4.824 4.350 -0.000 0.000 0.278 144 E C 0.535 177.081 176.600 -0.089 0.000 1.027 144 E CA -0.760 55.597 56.400 -0.071 0.000 0.843 144 E CB 0.221 29.870 29.700 -0.085 0.000 1.062 144 E HN 0.121 nan 8.360 nan 0.000 0.401 145 M N 4.237 123.792 119.600 -0.075 0.000 2.319 145 M HA 0.168 4.648 4.480 -0.000 0.000 0.343 145 M C -0.369 175.876 176.300 -0.091 0.000 1.364 145 M CA -0.389 54.866 55.300 -0.075 0.000 1.292 145 M CB -0.155 32.414 32.600 -0.052 0.000 1.432 145 M HN 0.161 nan 8.290 nan 0.000 0.448 146 K N 3.504 123.827 120.400 -0.129 0.000 2.262 146 K HA 0.276 4.596 4.320 -0.000 0.000 0.282 146 K C -0.387 176.155 176.600 -0.096 0.000 1.066 146 K CA -0.079 56.119 56.287 -0.149 0.000 0.901 146 K CB 0.639 32.967 32.500 -0.287 0.000 1.089 146 K HN 0.416 nan 8.250 nan 0.000 0.476 147 R N 4.774 125.238 120.500 -0.060 0.000 2.242 147 R HA 0.306 4.646 4.340 -0.000 0.000 0.334 147 R C -0.398 175.896 176.300 -0.010 0.000 1.071 147 R CA -0.228 55.854 56.100 -0.030 0.000 0.922 147 R CB 0.277 30.567 30.300 -0.017 0.000 1.023 147 R HN 0.455 nan 8.270 nan 0.000 0.458 148 L N 0.954 122.178 121.223 0.000 0.000 2.301 148 L HA 0.336 4.676 4.340 -0.000 0.000 0.264 148 L C 0.137 177.030 176.870 0.039 0.000 1.016 148 L CA -1.020 53.839 54.840 0.033 0.000 0.821 148 L CB 1.939 44.028 42.059 0.050 0.000 1.346 148 L HN 0.493 nan 8.230 nan 0.000 0.429 149 D N 2.744 123.175 120.400 0.052 0.000 2.383 149 D HA 0.070 4.710 4.640 -0.000 0.000 0.252 149 D C -1.658 174.676 176.300 0.056 0.000 1.166 149 D CA -1.229 52.800 54.000 0.049 0.000 0.879 149 D CB 1.793 42.621 40.800 0.048 0.000 1.164 149 D HN 0.269 nan 8.370 nan 0.000 0.462 150 P HA -0.129 nan 4.420 nan 0.000 0.231 150 P C 0.814 178.152 177.300 0.063 0.000 1.158 150 P CA 0.663 63.809 63.100 0.078 0.000 0.763 150 P CB 0.491 32.249 31.700 0.096 0.000 0.805 151 Q N -0.858 118.971 119.800 0.049 0.000 2.403 151 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 151 Q C 0.084 176.108 176.000 0.041 0.000 0.932 151 Q CA 0.037 55.862 55.803 0.038 0.000 0.945 151 Q CB -0.927 27.828 28.738 0.028 0.000 1.045 151 Q HN 0.141 nan 8.270 nan 0.000 0.511 152 C N 2.196 121.529 119.300 0.055 0.000 2.566 152 C HA 0.310 4.770 4.460 -0.000 0.000 0.393 152 C C 0.447 175.477 174.990 0.066 0.000 1.309 152 C CA -0.563 58.497 59.018 0.070 0.000 1.801 152 C CB -0.541 27.254 27.740 0.092 0.000 2.493 152 C HN 0.402 nan 8.230 nan 0.000 0.575 153 R N 2.302 122.841 120.500 0.065 0.000 2.615 153 R HA 0.623 4.963 4.340 -0.000 0.000 0.270 153 R C -0.111 176.225 176.300 0.059 0.000 1.081 153 R CA -0.061 56.045 56.100 0.011 0.000 1.154 153 R CB 0.472 30.727 30.300 -0.076 0.000 1.063 153 R HN 0.839 nan 8.270 nan 0.000 0.519 154 A N 0.763 123.571 122.820 -0.019 0.000 2.605 154 A HA 0.428 4.748 4.320 -0.000 0.000 0.294 154 A C -1.067 176.511 177.584 -0.009 0.000 1.062 154 A CA -0.813 51.264 52.037 0.066 0.000 0.682 154 A CB 1.899 20.948 19.000 0.082 0.000 1.278 154 A HN 0.556 nan 8.150 nan 0.000 0.410 155 T N 2.071 116.661 114.554 0.060 0.000 2.795 155 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 155 T C 0.249 174.973 174.700 0.041 0.000 0.980 155 T CA -0.057 62.068 62.100 0.041 0.000 1.012 155 T CB 0.451 69.378 68.868 0.100 0.000 0.936 155 T HN 0.439 nan 8.240 nan 0.000 0.457 156 I N 2.969 123.553 120.570 0.024 0.000 2.588 156 I HA 0.480 4.650 4.170 -0.000 0.000 0.283 156 I C 1.162 177.292 176.117 0.022 0.000 1.119 156 I CA 0.685 61.998 61.300 0.022 0.000 1.419 156 I CB 0.133 38.142 38.000 0.015 0.000 1.394 156 I HN 0.953 nan 8.210 nan 0.000 0.562 157 G N 4.196 113.008 108.800 0.020 0.000 2.479 157 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 157 G HA3 0.039 3.999 3.960 -0.000 0.000 0.686 157 G C -0.797 174.115 174.900 0.019 0.000 1.295 157 G CA -0.572 44.538 45.100 0.017 0.000 0.922 157 G HN 0.823 nan 8.290 nan 0.000 0.582 158 V N -1.453 118.470 119.914 0.014 0.000 2.904 158 V HA 0.811 4.931 4.120 -0.000 0.000 0.305 158 V C 1.179 177.281 176.094 0.014 0.000 1.067 158 V CA -0.651 61.658 62.300 0.014 0.000 1.044 158 V CB 1.396 33.223 31.823 0.008 0.000 1.050 158 V HN 1.374 nan 8.190 nan 0.000 0.475 159 V N 2.727 122.650 119.914 0.014 0.000 2.843 159 V HA 0.492 4.612 4.120 -0.000 0.000 0.305 159 V C 1.117 177.213 176.094 0.002 0.000 1.065 159 V CA 0.420 62.725 62.300 0.009 0.000 1.116 159 V CB 0.625 32.452 31.823 0.007 0.000 0.968 159 V HN 1.377 nan 8.190 nan 0.000 0.487 160 A N 3.061 125.881 122.820 -0.001 0.000 2.346 160 A HA 0.587 4.907 4.320 -0.000 0.000 0.252 160 A C 1.348 178.928 177.584 -0.007 0.000 1.089 160 A CA 0.331 52.366 52.037 -0.003 0.000 0.797 160 A CB -0.138 18.860 19.000 -0.004 0.000 1.047 160 A HN 2.280 nan 8.150 nan 0.000 0.494 161 G N -0.325 108.472 108.800 -0.005 0.000 2.149 161 G HA2 0.112 4.072 3.960 -0.000 0.000 0.235 161 G HA3 0.112 4.072 3.960 -0.000 0.000 0.235 161 G C 0.748 175.641 174.900 -0.011 0.000 1.018 161 G CA 0.450 45.547 45.100 -0.006 0.000 0.728 161 G HN 1.892 nan 8.290 nan 0.000 0.508 162 G N -1.187 107.607 108.800 -0.010 0.000 2.491 162 G HA2 0.540 4.500 3.960 -0.000 0.000 0.238 162 G HA3 0.540 4.500 3.960 -0.000 0.000 0.238 162 G C 1.458 176.348 174.900 -0.017 0.000 1.277 162 G CA 1.326 46.419 45.100 -0.011 0.000 0.851 162 G HN 1.940 nan 8.290 nan 0.000 0.573 163 G N 0.858 109.646 108.800 -0.020 0.000 2.143 163 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.249 163 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.249 163 G C 1.283 176.158 174.900 -0.043 0.000 0.981 163 G CA 0.813 45.897 45.100 -0.027 0.000 0.665 163 G HN 0.866 nan 8.290 nan 0.000 0.528 164 R N -0.223 120.250 120.500 -0.045 0.000 2.096 164 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 164 R C 2.329 178.564 176.300 -0.108 0.000 1.127 164 R CA 2.029 58.087 56.100 -0.071 0.000 0.968 164 R CB -0.407 29.861 30.300 -0.052 0.000 0.861 164 R HN 0.364 nan 8.270 nan 0.000 0.440 165 T N 0.938 115.446 114.554 -0.076 0.000 3.072 165 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 165 T C 0.660 175.316 174.700 -0.073 0.000 1.127 165 T CA 0.919 62.975 62.100 -0.074 0.000 1.107 165 T CB -0.078 68.776 68.868 -0.025 0.000 0.910 165 T HN 0.308 nan 8.240 nan 0.000 0.513 166 D N 1.105 121.464 120.400 -0.068 0.000 2.183 166 D HA 0.017 4.657 4.640 -0.000 0.000 0.203 166 D C 1.040 177.300 176.300 -0.066 0.000 0.969 166 D CA 0.904 54.872 54.000 -0.053 0.000 0.842 166 D CB 0.092 40.868 40.800 -0.040 0.000 0.957 166 D HN 0.354 nan 8.370 nan 0.000 0.484 167 K N 1.912 122.251 120.400 -0.103 0.000 2.201 167 K HA 0.222 4.542 4.320 -0.000 0.000 0.278 167 K C -2.380 174.121 176.600 -0.164 0.000 1.027 167 K CA -1.496 54.724 56.287 -0.112 0.000 0.909 167 K CB 1.361 33.789 32.500 -0.120 0.000 1.062 167 K HN -0.119 nan 8.250 nan 0.000 0.465 168 P HA 0.049 nan 4.420 nan 0.000 0.274 168 P C 0.072 177.325 177.300 -0.080 0.000 1.237 168 P CA -0.188 62.876 63.100 -0.061 0.000 0.793 168 P CB 0.468 32.180 31.700 0.021 0.000 0.977 169 F N 0.347 120.303 119.950 0.010 0.000 2.365 169 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 169 F C 2.178 177.988 175.800 0.017 0.000 1.090 169 F CA 0.863 58.866 58.000 0.005 0.000 1.408 169 F CB -0.203 38.793 39.000 -0.007 0.000 1.060 169 F HN 0.040 nan 8.300 nan 0.000 0.534 170 V N -1.337 118.697 119.914 0.199 0.000 0.532 170 V HA -0.449 3.671 4.120 -0.000 0.000 0.092 170 V C 0.403 176.572 176.094 0.126 0.000 2.164 170 V CA 2.388 64.764 62.300 0.127 0.000 3.538 170 V CB -1.389 30.484 31.823 0.083 0.000 0.829 170 V HN 0.477 nan 8.190 nan 0.000 0.866 171 K N -0.218 120.266 120.400 0.140 0.000 2.385 171 K HA 0.898 5.218 4.320 -0.000 0.000 0.248 171 K C 0.668 177.332 176.600 0.108 0.000 0.955 171 K CA -0.159 56.196 56.287 0.112 0.000 0.816 171 K CB 2.384 34.938 32.500 0.089 0.000 1.250 171 K HN 0.320 nan 8.250 nan 0.000 0.434 172 A N 1.845 124.733 122.820 0.114 0.000 1.978 172 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 172 A C 2.000 179.638 177.584 0.091 0.000 1.170 172 A CA 2.025 54.167 52.037 0.176 0.000 0.636 172 A CB -1.331 17.821 19.000 0.252 0.000 0.810 172 A HN 0.967 nan 8.150 nan 0.000 0.448 173 G N -0.107 108.720 108.800 0.046 0.000 2.432 173 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 173 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 173 G C 1.371 176.253 174.900 -0.030 0.000 1.135 173 G CA 1.035 46.114 45.100 -0.035 0.000 0.767 173 G HN 0.550 nan 8.290 nan 0.000 0.550 174 N N 0.455 119.204 118.700 0.080 0.000 2.216 174 N HA -0.029 4.711 4.740 -0.000 0.000 0.183 174 N C 2.081 177.602 175.510 0.019 0.000 1.017 174 N CA 0.572 53.735 53.050 0.189 0.000 0.861 174 N CB -0.181 38.487 38.487 0.301 0.000 0.986 174 N HN 0.125 nan 8.380 nan 0.000 0.428 175 K N 0.622 120.815 120.400 -0.345 0.000 2.057 175 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 175 K C 1.879 177.901 176.600 -0.963 0.000 1.050 175 K CA 0.893 56.605 56.287 -0.957 0.000 0.935 175 K CB -0.479 31.298 32.500 -1.206 0.000 0.715 175 K HN 0.355 nan 8.250 nan 0.000 0.439 176 H N 0.291 118.828 119.070 -0.888 0.000 2.319 176 H HA -0.158 4.398 4.556 -0.000 0.000 0.297 176 H C 1.967 177.074 175.328 -0.370 0.000 1.097 176 H CA 2.253 57.944 56.048 -0.595 0.000 1.285 176 H CB 0.009 29.571 29.762 -0.333 0.000 1.368 176 H HN 0.286 nan 8.280 nan 0.000 0.495 177 H N 0.174 119.165 119.070 -0.131 0.000 2.387 177 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 177 H C 2.312 177.567 175.328 -0.122 0.000 1.090 177 H CA 1.399 57.390 56.048 -0.095 0.000 1.332 177 H CB -0.126 29.654 29.762 0.031 0.000 1.386 177 H HN 0.407 nan 8.280 nan 0.000 0.516 178 K N 0.302 120.686 120.400 -0.026 0.000 2.057 178 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 178 K C 2.029 178.565 176.600 -0.106 0.000 1.050 178 K CA 0.896 57.173 56.287 -0.017 0.000 0.935 178 K CB 0.042 32.569 32.500 0.045 0.000 0.715 178 K HN 0.052 nan 8.250 nan 0.000 0.439 179 M N 1.004 120.439 119.600 -0.275 0.000 2.374 179 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 179 M C 1.772 177.991 176.300 -0.136 0.000 1.067 179 M CA 1.300 56.458 55.300 -0.235 0.000 1.103 179 M CB 0.091 32.459 32.600 -0.387 0.000 1.402 179 M HN -0.040 nan 8.290 nan 0.000 0.444 180 K N -0.619 119.674 120.400 -0.180 0.000 2.439 180 K HA 0.058 4.378 4.320 -0.000 0.000 0.197 180 K C 1.213 177.794 176.600 -0.032 0.000 1.041 180 K CA 1.040 57.248 56.287 -0.131 0.000 0.970 180 K CB 0.098 32.480 32.500 -0.197 0.000 0.773 180 K HN 0.317 nan 8.250 nan 0.000 0.479 181 A N 0.425 123.250 122.820 0.008 0.000 2.348 181 A HA 0.195 4.515 4.320 -0.000 0.000 0.224 181 A C 0.199 177.880 177.584 0.161 0.000 1.227 181 A CA -0.232 51.861 52.037 0.093 0.000 0.885 181 A CB 0.204 19.269 19.000 0.108 0.000 0.933 181 A HN 0.001 nan 8.150 nan 0.000 0.506 182 R N -1.526 119.030 120.500 0.093 0.000 2.923 182 R HA 0.511 4.851 4.340 -0.000 0.000 0.252 182 R C 0.193 176.552 176.300 0.097 0.000 1.130 182 R CA -0.257 55.916 56.100 0.122 0.000 1.043 182 R CB 0.625 30.966 30.300 0.068 0.000 1.205 182 R HN 0.093 nan 8.270 nan 0.000 0.495 183 G N 0.775 109.644 108.800 0.114 0.000 3.714 183 G HA2 0.320 4.280 3.960 -0.000 0.000 0.276 183 G HA3 0.320 4.280 3.960 -0.000 0.000 0.276 183 G C -0.755 174.216 174.900 0.119 0.000 1.058 183 G CA 0.034 45.196 45.100 0.104 0.000 1.700 183 G HN 0.322 nan 8.290 nan 0.000 0.605 184 T N -0.214 114.402 114.554 0.104 0.000 2.993 184 T HA 0.380 4.729 4.350 -0.000 0.000 0.312 184 T C -0.641 174.131 174.700 0.120 0.000 1.115 184 T CA -0.901 61.281 62.100 0.136 0.000 1.027 184 T CB 2.497 71.441 68.868 0.127 0.000 1.116 184 T HN 0.279 nan 8.240 nan 0.000 0.464 185 K N 1.744 122.229 120.400 0.142 0.000 2.258 185 K HA 0.528 4.848 4.320 -0.000 0.000 0.284 185 K C -1.589 175.110 176.600 0.165 0.000 1.051 185 K CA -0.512 55.806 56.287 0.051 0.000 0.923 185 K CB 0.583 33.081 32.500 -0.004 0.000 1.046 185 K HN 0.702 nan 8.250 nan 0.000 0.474 186 W N 6.727 127.998 121.300 -0.048 0.000 3.256 186 W HA 0.447 5.107 4.660 -0.000 0.000 0.324 186 W C -2.340 174.159 176.519 -0.033 0.000 1.196 186 W CA -1.580 55.743 57.345 -0.038 0.000 1.206 186 W CB 1.124 30.549 29.460 -0.057 0.000 1.385 186 W HN 0.628 nan 8.180 nan 0.000 0.522 187 P HA 0.264 nan 4.420 nan 0.000 0.274 187 P C -1.071 175.881 177.300 -0.581 0.000 1.256 187 P CA -0.151 62.137 63.100 -1.353 0.000 0.795 187 P CB 0.870 31.808 31.700 -1.271 0.000 1.038 188 N N 0.100 118.525 118.700 -0.459 0.000 2.437 188 N HA 0.243 4.983 4.740 -0.000 0.000 0.259 188 N C -0.560 174.852 175.510 -0.163 0.000 0.983 188 N CA -0.369 52.565 53.050 -0.194 0.000 0.937 188 N CB 1.472 39.911 38.487 -0.080 0.000 1.122 188 N HN 0.119 nan 8.380 nan 0.000 0.499 189 V N 3.030 122.868 119.914 -0.128 0.000 2.465 189 V HA 0.265 4.385 4.120 -0.000 0.000 0.279 189 V C 0.860 176.894 176.094 -0.100 0.000 1.045 189 V CA -0.690 61.544 62.300 -0.108 0.000 0.938 189 V CB 0.798 32.565 31.823 -0.093 0.000 0.986 189 V HN 0.478 nan 8.190 nan 0.000 0.467 190 R N 2.894 123.342 120.500 -0.087 0.000 2.590 190 R HA 0.272 4.612 4.340 -0.000 0.000 0.274 190 R C 1.579 177.788 176.300 -0.152 0.000 1.061 190 R CA 0.635 56.681 56.100 -0.090 0.000 1.081 190 R CB 0.364 30.639 30.300 -0.042 0.000 0.984 190 R HN 0.914 nan 8.270 nan 0.000 0.448 191 G N 1.061 109.690 108.800 -0.286 0.000 2.432 191 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 191 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 191 G C 1.091 175.923 174.900 -0.114 0.000 1.135 191 G CA 0.332 45.096 45.100 -0.560 0.000 0.767 191 G HN 0.406 nan 8.290 nan 0.000 0.550 192 V N 0.921 120.843 119.914 0.013 0.000 2.913 192 V HA 0.029 4.149 4.120 -0.000 0.000 0.260 192 V C 2.804 178.908 176.094 0.017 0.000 1.098 192 V CA 1.632 63.962 62.300 0.050 0.000 1.121 192 V CB -0.086 31.754 31.823 0.029 0.000 0.714 192 V HN 0.461 nan 8.190 nan 0.000 0.487 193 A N -1.490 121.322 122.820 -0.012 0.000 2.308 193 A HA 0.409 4.729 4.320 -0.000 0.000 0.217 193 A C 1.046 178.624 177.584 -0.010 0.000 1.216 193 A CA 0.017 52.047 52.037 -0.012 0.000 0.864 193 A CB -0.062 18.922 19.000 -0.027 0.000 0.902 193 A HN 0.466 nan 8.150 nan 0.000 0.499 194 M N -0.242 119.354 119.600 -0.007 0.000 2.527 194 M HA 0.302 4.782 4.480 -0.000 0.000 0.283 194 M C -0.234 176.085 176.300 0.032 0.000 1.188 194 M CA -0.797 54.508 55.300 0.009 0.000 0.941 194 M CB 0.305 32.912 32.600 0.011 0.000 1.498 194 M HN 0.067 nan 8.290 nan 0.000 0.510 195 N N -0.005 118.716 118.700 0.035 0.000 2.463 195 N HA 0.303 5.043 4.740 -0.000 0.000 0.270 195 N C 0.420 175.959 175.510 0.050 0.000 1.205 195 N CA -0.030 53.041 53.050 0.035 0.000 0.974 195 N CB 1.218 39.720 38.487 0.025 0.000 1.197 195 N HN 0.739 nan 8.380 nan 0.000 0.504 196 A N 0.735 123.580 122.820 0.041 0.000 1.972 196 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 196 A C 2.047 179.649 177.584 0.030 0.000 1.169 196 A CA 1.243 53.304 52.037 0.041 0.000 0.635 196 A CB -0.634 18.383 19.000 0.029 0.000 0.810 196 A HN 0.465 nan 8.150 nan 0.000 0.446 197 V N 0.165 120.093 119.914 0.023 0.000 2.594 197 V HA -0.182 3.938 4.120 -0.000 0.000 0.253 197 V C 1.559 177.662 176.094 0.014 0.000 1.069 197 V CA 2.579 64.887 62.300 0.013 0.000 1.082 197 V CB -0.489 31.341 31.823 0.011 0.000 0.680 197 V HN 0.558 nan 8.190 nan 0.000 0.469 198 D N -1.978 118.443 120.400 0.036 0.000 2.301 198 D HA 0.139 4.779 4.640 -0.000 0.000 0.206 198 D C 0.499 176.854 176.300 0.092 0.000 0.979 198 D CA 0.607 54.638 54.000 0.052 0.000 0.874 198 D CB 0.361 41.195 40.800 0.057 0.000 0.968 198 D HN 0.645 nan 8.370 nan 0.000 0.510 199 H N -1.986 117.064 119.070 -0.033 0.000 3.079 199 H HA 0.208 4.764 4.556 -0.000 0.000 0.356 199 H C -2.160 173.131 175.328 -0.061 0.000 1.221 199 H CA -1.063 54.944 56.048 -0.067 0.000 1.185 199 H CB 2.383 32.111 29.762 -0.057 0.000 1.882 199 H HN -0.340 nan 8.280 nan 0.000 0.543 200 P HA -0.083 nan 4.420 nan 0.000 0.219 200 P C 0.464 177.885 177.300 0.202 0.000 1.146 200 P CA 1.406 64.418 63.100 -0.146 0.000 0.808 200 P CB 0.158 31.636 31.700 -0.369 0.000 0.779 201 F N -1.790 118.290 119.950 0.216 0.000 2.727 201 F HA 0.240 4.767 4.527 -0.000 0.000 0.302 201 F C 1.651 177.482 175.800 0.050 0.000 1.097 201 F CA -0.923 57.152 58.000 0.124 0.000 1.330 201 F CB 0.117 39.209 39.000 0.152 0.000 1.084 201 F HN -0.129 nan 8.300 nan 0.000 0.578 202 G N 0.388 109.340 108.800 0.252 0.000 2.537 202 G HA2 0.482 4.442 3.960 -0.000 0.000 0.273 202 G HA3 0.482 4.442 3.960 -0.000 0.000 0.273 202 G C 0.188 175.129 174.900 0.068 0.000 1.189 202 G CA 0.426 45.603 45.100 0.129 0.000 0.881 202 G HN 0.449 nan 8.290 nan 0.000 0.535 203 G N -1.299 107.528 108.800 0.045 0.000 2.526 203 G HA2 0.566 4.526 3.960 -0.000 0.000 0.250 203 G HA3 0.566 4.526 3.960 -0.000 0.000 0.250 203 G C 0.479 175.399 174.900 0.033 0.000 1.289 203 G CA 0.444 45.563 45.100 0.033 0.000 0.947 203 G HN 2.898 nan 8.290 nan 0.000 0.517 204 G N -2.234 106.594 108.800 0.047 0.000 2.758 204 G HA2 0.423 4.383 3.960 -0.000 0.000 0.686 204 G HA3 0.423 4.383 3.960 -0.000 0.000 0.686 204 G C 1.305 176.255 174.900 0.085 0.000 1.389 204 G CA 0.847 46.004 45.100 0.095 0.000 0.845 204 G HN 2.405 nan 8.290 nan 0.000 0.572 205 G N -0.144 108.710 108.800 0.089 0.000 2.551 205 G HA2 0.407 4.367 3.960 -0.000 0.000 0.216 205 G HA3 0.407 4.367 3.960 -0.000 0.000 0.216 205 G C 0.819 175.747 174.900 0.047 0.000 1.137 205 G CA 1.423 46.554 45.100 0.051 0.000 0.798 205 G HN 1.176 nan 8.290 nan 0.000 0.536 206 R N -0.813 119.734 120.500 0.078 0.000 2.888 206 R HA 0.543 4.883 4.340 -0.000 0.000 0.264 206 R C -1.236 175.160 176.300 0.161 0.000 1.045 206 R CA -0.868 55.272 56.100 0.067 0.000 0.962 206 R CB 0.964 31.259 30.300 -0.007 0.000 1.210 206 R HN -0.032 nan 8.270 nan 0.000 0.479 207 Q N 1.330 121.199 119.800 0.114 0.000 2.349 207 Q HA 0.242 4.582 4.340 -0.000 0.000 0.254 207 Q C -1.148 174.956 176.000 0.173 0.000 0.980 207 Q CA -0.239 55.635 55.803 0.119 0.000 0.924 207 Q CB 0.825 29.593 28.738 0.051 0.000 1.209 207 Q HN 0.752 nan 8.270 nan 0.000 0.445 208 H N 0.150 119.195 119.070 -0.041 0.000 3.068 208 H HA 0.532 5.088 4.556 -0.000 0.000 0.342 208 H C -2.993 172.260 175.328 -0.125 0.000 1.284 208 H CA -2.194 53.804 56.048 -0.082 0.000 1.181 208 H CB 1.021 30.742 29.762 -0.067 0.000 1.898 208 H HN 0.259 nan 8.280 nan 0.000 0.540 209 P HA 0.107 nan 4.420 nan 0.000 0.274 209 P C 0.707 177.726 177.300 -0.469 0.000 1.237 209 P CA 0.125 62.862 63.100 -0.606 0.000 0.793 209 P CB 1.477 32.504 31.700 -1.122 0.000 0.977 210 G N 2.020 110.670 108.800 -0.249 0.000 2.556 210 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 210 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 210 G C 0.601 175.459 174.900 -0.069 0.000 1.258 210 G CA 0.708 45.733 45.100 -0.126 0.000 0.811 210 G HN 0.461 nan 8.290 nan 0.000 0.557 211 K N 0.311 120.714 120.400 0.005 0.000 2.502 211 K HA 0.380 4.700 4.320 -0.000 0.000 0.252 211 K C -2.289 174.302 176.600 -0.014 0.000 1.043 211 K CA -1.617 54.683 56.287 0.022 0.000 0.999 211 K CB 0.703 33.246 32.500 0.072 0.000 1.343 211 K HN 0.071 nan 8.250 nan 0.000 0.513 212 P HA 0.090 nan 4.420 nan 0.000 0.274 212 P C -0.661 176.673 177.300 0.056 0.000 1.231 212 P CA -0.075 63.024 63.100 -0.001 0.000 0.790 212 P CB 0.792 32.502 31.700 0.017 0.000 0.951 213 K N 0.043 120.460 120.400 0.029 0.000 2.217 213 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 213 K C 0.622 177.335 176.600 0.189 0.000 1.051 213 K CA 0.776 57.169 56.287 0.177 0.000 0.952 213 K CB -0.154 32.404 32.500 0.096 0.000 0.736 213 K HN 0.343 nan 8.250 nan 0.000 0.453 214 S N 1.847 117.609 115.700 0.104 0.000 2.423 214 S HA 0.113 4.583 4.470 -0.000 0.000 0.302 214 S C -0.178 174.466 174.600 0.072 0.000 1.143 214 S CA -0.372 57.876 58.200 0.079 0.000 1.080 214 S CB -0.042 63.188 63.200 0.051 0.000 1.081 214 S HN 0.103 nan 8.310 nan 0.000 0.522 215 I N 3.083 123.694 120.570 0.069 0.000 2.488 215 I HA 0.317 4.487 4.170 -0.000 0.000 0.299 215 I C 0.580 176.712 176.117 0.025 0.000 0.984 215 I CA -0.013 61.314 61.300 0.045 0.000 1.250 215 I CB 1.599 39.617 38.000 0.030 0.000 1.389 215 I HN 0.515 nan 8.210 nan 0.000 0.488 216 S N 5.580 121.289 115.700 0.016 0.000 2.579 216 S HA 0.153 4.623 4.470 -0.000 0.000 0.275 216 S C 1.417 176.019 174.600 0.003 0.000 1.345 216 S CA -0.147 58.059 58.200 0.010 0.000 1.031 216 S CB 0.594 63.797 63.200 0.006 0.000 0.892 216 S HN 0.668 nan 8.310 nan 0.000 0.529 217 R N 2.054 122.557 120.500 0.003 0.000 2.120 217 R HA -0.012 4.328 4.340 -0.000 0.000 0.234 217 R C 1.139 177.436 176.300 -0.005 0.000 1.123 217 R CA 1.168 57.268 56.100 0.000 0.000 0.975 217 R CB -0.872 29.430 30.300 0.002 0.000 0.866 217 R HN 0.683 nan 8.270 nan 0.000 0.446 218 N N 0.764 119.461 118.700 -0.005 0.000 2.521 218 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 218 N C 0.201 175.703 175.510 -0.013 0.000 1.146 218 N CA 0.290 53.336 53.050 -0.008 0.000 0.893 218 N CB 0.020 38.504 38.487 -0.005 0.000 0.975 218 N HN 0.087 nan 8.380 nan 0.000 0.451 219 A N 2.788 125.598 122.820 -0.016 0.000 2.477 219 A HA 0.235 4.555 4.320 -0.000 0.000 0.246 219 A C -1.801 175.763 177.584 -0.033 0.000 1.078 219 A CA -0.835 51.188 52.037 -0.025 0.000 0.770 219 A CB -0.040 18.943 19.000 -0.028 0.000 1.011 219 A HN 0.045 nan 8.150 nan 0.000 0.494 220 P HA 0.263 nan 4.420 nan 0.000 0.274 220 P C -2.833 174.432 177.300 -0.059 0.000 1.237 220 P CA -1.557 61.517 63.100 -0.044 0.000 0.793 220 P CB 0.148 31.823 31.700 -0.041 0.000 0.977 221 P HA 0.103 nan 4.420 nan 0.000 0.271 221 P C 0.757 178.005 177.300 -0.086 0.000 1.233 221 P CA 0.753 63.810 63.100 -0.072 0.000 0.764 221 P CB 0.180 31.843 31.700 -0.063 0.000 0.825 222 G N 3.574 112.305 108.800 -0.114 0.000 2.421 222 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.188 222 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.188 222 G C 0.989 175.780 174.900 -0.181 0.000 1.001 222 G CA -0.013 45.005 45.100 -0.137 0.000 0.693 222 G HN 0.572 nan 8.290 nan 0.000 0.479 223 R N 0.407 120.812 120.500 -0.157 0.000 2.435 223 R HA 0.284 4.624 4.340 -0.000 0.000 0.221 223 R C 0.846 177.044 176.300 -0.170 0.000 0.885 223 R CA 0.171 56.170 56.100 -0.168 0.000 1.018 223 R CB 0.169 30.407 30.300 -0.103 0.000 1.259 223 R HN 0.098 nan 8.270 nan 0.000 0.597 224 K N 2.443 122.762 120.400 -0.135 0.000 2.110 224 K HA 0.112 4.432 4.320 -0.000 0.000 0.260 224 K C -0.778 175.743 176.600 -0.132 0.000 1.126 224 K CA -0.140 56.086 56.287 -0.103 0.000 1.005 224 K CB 0.254 32.714 32.500 -0.065 0.000 1.336 224 K HN 0.076 nan 8.250 nan 0.000 0.369 225 V N -0.236 119.573 119.914 -0.176 0.000 3.160 225 V HA 0.860 4.980 4.120 -0.000 0.000 0.310 225 V C 0.451 176.485 176.094 -0.099 0.000 1.181 225 V CA -0.121 62.055 62.300 -0.207 0.000 1.047 225 V CB 1.037 32.569 31.823 -0.485 0.000 1.068 225 V HN 0.813 nan 8.190 nan 0.000 0.441 226 G N 1.249 110.064 108.800 0.025 0.000 2.514 226 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.265 226 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.265 226 G C -0.625 174.367 174.900 0.154 0.000 1.150 226 G CA 0.396 45.651 45.100 0.258 0.000 0.959 226 G HN 1.147 nan 8.290 nan 0.000 0.556 227 D N 1.837 122.329 120.400 0.154 0.000 2.468 227 D HA 0.420 5.060 4.640 -0.000 0.000 0.218 227 D C 0.744 177.085 176.300 0.067 0.000 1.155 227 D CA -0.050 54.007 54.000 0.095 0.000 0.924 227 D CB 0.157 41.008 40.800 0.085 0.000 1.029 227 D HN 0.528 nan 8.370 nan 0.000 0.515 228 I N 1.458 122.057 120.570 0.049 0.000 2.671 228 I HA -0.015 4.155 4.170 -0.000 0.000 0.285 228 I C 1.217 177.350 176.117 0.028 0.000 1.148 228 I CA -0.097 61.222 61.300 0.031 0.000 1.386 228 I CB 0.111 38.123 38.000 0.020 0.000 1.406 228 I HN 0.410 nan 8.210 nan 0.000 0.540 229 A N 4.610 127.445 122.820 0.025 0.000 2.665 229 A HA -0.200 4.120 4.320 -0.000 0.000 0.301 229 A C 0.892 178.490 177.584 0.023 0.000 1.509 229 A CA 0.780 52.830 52.037 0.021 0.000 0.789 229 A CB -2.120 16.889 19.000 0.015 0.000 1.024 229 A HN 0.940 nan 8.150 nan 0.000 0.460 230 S N -0.951 114.766 115.700 0.029 0.000 2.544 230 S HA 0.304 4.774 4.470 -0.000 0.000 0.290 230 S C 0.902 175.515 174.600 0.022 0.000 1.276 230 S CA 0.330 58.547 58.200 0.028 0.000 1.075 230 S CB 0.995 64.215 63.200 0.034 0.000 0.849 230 S HN 0.538 nan 8.310 nan 0.000 0.494 231 K N 2.363 122.774 120.400 0.019 0.000 2.217 231 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 231 K C 0.922 177.532 176.600 0.015 0.000 1.051 231 K CA 0.927 57.223 56.287 0.015 0.000 0.952 231 K CB -0.088 32.420 32.500 0.013 0.000 0.736 231 K HN 0.892 nan 8.250 nan 0.000 0.453 232 R N -0.962 119.548 120.500 0.017 0.000 2.741 232 R HA 0.296 4.636 4.340 -0.000 0.000 0.276 232 R C -1.298 175.014 176.300 0.020 0.000 1.028 232 R CA -0.956 55.154 56.100 0.017 0.000 0.865 232 R CB 1.046 31.354 30.300 0.014 0.000 1.268 232 R HN -0.062 nan 8.270 nan 0.000 0.475 233 T N -2.192 112.373 114.554 0.019 0.000 2.865 233 T HA 0.829 5.179 4.350 -0.000 0.000 0.294 233 T C 0.468 175.178 174.700 0.017 0.000 1.119 233 T CA -0.321 61.791 62.100 0.021 0.000 1.007 233 T CB 1.538 70.419 68.868 0.022 0.000 1.225 233 T HN 1.589 nan 8.240 nan 0.000 0.515 234 G N 0.667 109.477 108.800 0.017 0.000 2.760 234 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.246 234 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.246 234 G C 0.152 175.060 174.900 0.015 0.000 1.359 234 G CA 0.046 45.155 45.100 0.015 0.000 0.861 234 G HN 0.890 nan 8.290 nan 0.000 0.541 235 R N 0.035 120.542 120.500 0.013 0.000 2.121 235 R HA 0.276 4.616 4.340 -0.000 0.000 0.206 235 R C 1.842 178.148 176.300 0.010 0.000 1.094 235 R CA 0.524 56.631 56.100 0.012 0.000 1.055 235 R CB -0.202 30.105 30.300 0.012 0.000 0.964 235 R HN 0.892 nan 8.270 nan 0.000 0.473 236 G N 0.316 109.121 108.800 0.009 0.000 2.634 236 G HA2 0.430 4.390 3.960 -0.000 0.000 0.255 236 G HA3 0.430 4.390 3.960 -0.000 0.000 0.255 236 G C 0.119 175.024 174.900 0.007 0.000 1.205 236 G CA 0.415 45.519 45.100 0.007 0.000 0.884 236 G HN 0.457 nan 8.290 nan 0.000 0.549 237 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 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925