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 3mpz_1_D DATA FIRST_RESID -1 DATA SEQUENCE SMVNWNALRS KAIEVSRHAY APYSGFPVGA AALVDDGRTV TGCNVENVSY DATA SEQUENCE GLGLCAECAV VCALHSGGGG RLVALSCVGP DGGVLMPCGR CRQVLLEHGG DATA SEQUENCE PELLIDHAHG PRPLRELLPD AF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.627 174.600 0.045 0.000 1.055 -1 S CA 0.000 58.239 58.200 0.066 0.000 1.107 -1 S CB 0.000 63.226 63.200 0.043 0.000 0.593 0 M N 1.670 121.274 119.600 0.006 0.000 2.505 0 M HA 0.695 5.175 4.480 0.000 0.000 0.230 0 M C 0.616 176.872 176.300 -0.073 0.000 1.153 0 M CA 0.195 55.483 55.300 -0.020 0.000 0.997 0 M CB -0.746 31.838 32.600 -0.027 0.000 1.606 0 M HN 0.381 nan 8.290 nan 0.000 0.481 1 V N 2.752 122.597 119.914 -0.115 0.000 2.508 1 V HA 0.157 4.277 4.120 0.000 0.000 0.281 1 V C 0.449 176.343 176.094 -0.334 0.000 1.041 1 V CA -0.546 61.550 62.300 -0.340 0.000 1.016 1 V CB 0.725 32.142 31.823 -0.675 0.000 0.984 1 V HN 0.765 nan 8.190 nan 0.000 0.478 2 N N 4.306 122.829 118.700 -0.295 0.000 2.602 2 N HA 0.111 4.851 4.740 0.000 0.000 0.238 2 N C 0.514 175.914 175.510 -0.184 0.000 1.084 2 N CA -0.197 52.762 53.050 -0.151 0.000 0.952 2 N CB 0.342 38.778 38.487 -0.085 0.000 1.244 2 N HN 0.695 nan 8.380 nan 0.000 0.512 3 W N 2.700 124.007 121.300 0.011 0.000 2.388 3 W HA -0.032 4.628 4.660 0.000 0.000 0.294 3 W C 1.721 178.245 176.519 0.010 0.000 1.212 3 W CA 0.491 57.844 57.345 0.013 0.000 1.271 3 W CB -0.178 29.293 29.460 0.018 0.000 1.126 3 W HN 0.542 nan 8.180 nan 0.000 0.535 4 N N 0.187 119.012 118.700 0.208 0.000 2.166 4 N HA -0.161 4.579 4.740 0.000 0.000 0.186 4 N C 1.853 177.406 175.510 0.071 0.000 1.019 4 N CA 1.711 54.835 53.050 0.124 0.000 0.856 4 N CB -0.582 37.959 38.487 0.089 0.000 0.993 4 N HN 0.096 nan 8.380 nan 0.000 0.426 5 A N 0.496 123.337 122.820 0.035 0.000 1.929 5 A HA -0.031 4.289 4.320 0.000 0.000 0.216 5 A C 2.073 179.654 177.584 -0.004 0.000 1.176 5 A CA 0.817 52.856 52.037 0.003 0.000 0.628 5 A CB -0.515 18.470 19.000 -0.025 0.000 0.816 5 A HN 0.210 nan 8.150 nan 0.000 0.444 6 L N -0.103 121.110 121.223 -0.016 0.000 2.072 6 L HA -0.059 4.281 4.340 0.000 0.000 0.205 6 L C 2.477 179.375 176.870 0.046 0.000 1.079 6 L CA 1.697 56.525 54.840 -0.020 0.000 0.752 6 L CB -0.534 41.467 42.059 -0.096 0.000 0.906 6 L HN 0.334 nan 8.230 nan 0.000 0.436 7 R N -1.343 119.216 120.500 0.098 0.000 2.091 7 R HA -0.172 4.168 4.340 0.000 0.000 0.238 7 R C 2.501 178.828 176.300 0.046 0.000 1.136 7 R CA 1.492 57.646 56.100 0.090 0.000 0.959 7 R CB -0.779 29.584 30.300 0.106 0.000 0.856 7 R HN 0.409 nan 8.270 nan 0.000 0.437 8 S N 0.694 116.416 115.700 0.036 0.000 2.368 8 S HA -0.126 4.344 4.470 0.000 0.000 0.225 8 S C 1.775 176.382 174.600 0.012 0.000 1.030 8 S CA 1.186 59.397 58.200 0.019 0.000 0.999 8 S CB 0.041 63.250 63.200 0.015 0.000 0.844 8 S HN 0.190 nan 8.310 nan 0.000 0.459 9 K N 0.975 121.382 120.400 0.012 0.000 2.057 9 K HA 0.015 4.335 4.320 0.000 0.000 0.207 9 K C 2.404 179.014 176.600 0.016 0.000 1.049 9 K CA 1.143 57.436 56.287 0.010 0.000 0.931 9 K CB -0.626 31.874 32.500 -0.000 0.000 0.714 9 K HN 0.467 nan 8.250 nan 0.000 0.440 10 A N 1.626 124.458 122.820 0.019 0.000 1.902 10 A HA -0.134 4.186 4.320 0.000 0.000 0.217 10 A C 2.211 179.797 177.584 0.002 0.000 1.181 10 A CA 1.223 53.271 52.037 0.019 0.000 0.623 10 A CB -0.559 18.459 19.000 0.031 0.000 0.818 10 A HN 0.172 nan 8.150 nan 0.000 0.443 11 I N -0.749 119.819 120.570 -0.004 0.000 2.226 11 I HA -0.236 3.934 4.170 0.000 0.000 0.245 11 I C 2.555 178.652 176.117 -0.033 0.000 1.100 11 I CA 1.791 63.075 61.300 -0.026 0.000 1.374 11 I CB -0.254 37.732 38.000 -0.023 0.000 1.057 11 I HN 0.400 nan 8.210 nan 0.000 0.413 12 E N 0.787 120.979 120.200 -0.012 0.000 2.077 12 E HA -0.193 4.157 4.350 0.000 0.000 0.193 12 E C 2.140 178.751 176.600 0.018 0.000 0.989 12 E CA 1.237 57.632 56.400 -0.008 0.000 0.800 12 E CB -0.295 29.415 29.700 0.017 0.000 0.746 12 E HN 0.227 nan 8.360 nan 0.000 0.452 13 V N 0.463 120.413 119.914 0.059 0.000 2.626 13 V HA -0.204 3.916 4.120 0.000 0.000 0.252 13 V C 2.201 178.336 176.094 0.068 0.000 1.067 13 V CA 2.036 64.413 62.300 0.129 0.000 1.081 13 V CB -0.663 31.212 31.823 0.087 0.000 0.686 13 V HN 0.567 nan 8.190 nan 0.000 0.468 14 S N 0.439 116.134 115.700 -0.009 0.000 2.400 14 S HA -0.276 4.195 4.470 0.000 0.000 0.232 14 S C 1.978 176.522 174.600 -0.094 0.000 1.025 14 S CA 1.613 59.780 58.200 -0.054 0.000 0.993 14 S CB -0.678 62.466 63.200 -0.094 0.000 0.808 14 S HN 0.704 nan 8.310 nan 0.000 0.478 15 R N 0.112 120.516 120.500 -0.160 0.000 2.237 15 R HA 0.055 4.395 4.340 0.000 0.000 0.219 15 R C 1.451 177.566 176.300 -0.309 0.000 1.080 15 R CA 1.249 57.194 56.100 -0.259 0.000 0.995 15 R CB -0.328 29.763 30.300 -0.347 0.000 0.875 15 R HN 0.628 nan 8.270 nan 0.000 0.462 16 H N -0.272 118.790 119.070 -0.014 0.000 2.529 16 H HA 0.272 4.828 4.556 0.000 0.000 0.277 16 H C 0.470 175.812 175.328 0.024 0.000 1.004 16 H CA -0.008 56.043 56.048 0.005 0.000 1.167 16 H CB 0.100 29.865 29.762 0.005 0.000 1.445 16 H HN 0.129 nan 8.280 nan 0.000 0.554 17 A N 1.027 123.894 122.820 0.078 0.000 2.520 17 A HA -0.036 4.284 4.320 0.000 0.000 0.235 17 A C -0.572 177.079 177.584 0.112 0.000 1.065 17 A CA 0.103 52.185 52.037 0.075 0.000 0.764 17 A CB -0.256 18.745 19.000 0.002 0.000 1.002 17 A HN 0.434 nan 8.150 nan 0.000 0.502 18 Y N 1.969 122.278 120.300 0.015 0.000 2.841 18 Y HA 0.479 5.029 4.550 0.000 0.000 0.329 18 Y C 0.445 176.351 175.900 0.010 0.000 1.062 18 Y CA -0.183 57.922 58.100 0.008 0.000 1.281 18 Y CB 0.313 38.786 38.460 0.021 0.000 1.147 18 Y HN 0.685 nan 8.280 nan 0.000 0.521 19 A N 7.793 130.442 122.820 -0.286 0.000 3.129 19 A HA 0.368 4.688 4.320 0.000 0.000 0.282 19 A C -2.189 175.207 177.584 -0.314 0.000 0.948 19 A CA -0.937 50.965 52.037 -0.224 0.000 1.027 19 A CB 0.032 18.991 19.000 -0.068 0.000 1.123 19 A HN 0.561 nan 8.150 nan 0.000 0.485 20 P HA -0.112 nan 4.420 nan 0.000 0.225 20 P C 0.652 177.667 177.300 -0.475 0.000 1.156 20 P CA 1.140 63.900 63.100 -0.566 0.000 0.787 20 P CB 0.042 31.249 31.700 -0.823 0.000 0.802 21 Y N 1.257 121.431 120.300 -0.211 0.000 2.269 21 Y HA -0.067 4.483 4.550 0.000 0.000 0.294 21 Y C 2.978 178.822 175.900 -0.094 0.000 1.120 21 Y CA 1.668 59.681 58.100 -0.145 0.000 1.159 21 Y CB -1.085 37.184 38.460 -0.318 0.000 1.024 21 Y HN 0.052 nan 8.280 nan 0.000 0.532 22 S N -1.215 114.504 115.700 0.031 0.000 2.446 22 S HA 0.182 4.653 4.470 0.000 0.000 0.225 22 S C 1.990 176.630 174.600 0.067 0.000 1.016 22 S CA 0.589 58.819 58.200 0.051 0.000 0.943 22 S CB -0.407 62.833 63.200 0.067 0.000 0.786 22 S HN 0.625 nan 8.310 nan 0.000 0.508 23 G N 0.568 109.383 108.800 0.025 0.000 2.148 23 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 23 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 23 G C -0.194 174.767 174.900 0.100 0.000 0.981 23 G CA 0.348 45.464 45.100 0.025 0.000 0.670 23 G HN 0.666 nan 8.290 nan 0.000 0.528 24 F N 3.123 123.038 119.950 -0.058 0.000 2.434 24 F HA 0.555 5.082 4.527 0.000 0.000 0.367 24 F C -2.131 173.646 175.800 -0.039 0.000 1.093 24 F CA -2.815 55.161 58.000 -0.041 0.000 1.085 24 F CB 1.898 40.881 39.000 -0.028 0.000 1.322 24 F HN -0.045 nan 8.300 nan 0.000 0.452 25 P HA 0.298 nan 4.420 nan 0.000 0.279 25 P C -1.205 175.883 177.300 -0.353 0.000 1.239 25 P CA -0.162 62.793 63.100 -0.242 0.000 0.789 25 P CB 2.177 33.758 31.700 -0.198 0.000 0.933 26 V N 2.178 121.996 119.914 -0.159 0.000 2.656 26 V HA 0.723 4.843 4.120 0.000 0.000 0.307 26 V C 0.612 176.677 176.094 -0.048 0.000 1.051 26 V CA -0.492 61.740 62.300 -0.112 0.000 0.893 26 V CB 2.036 33.863 31.823 0.006 0.000 0.999 26 V HN 0.811 nan 8.190 nan 0.000 0.426 27 G N 2.100 110.874 108.800 -0.043 0.000 2.473 27 G HA2 0.861 4.821 3.960 0.000 0.000 0.321 27 G HA3 0.861 4.821 3.960 0.000 0.000 0.321 27 G C -0.966 173.942 174.900 0.014 0.000 1.200 27 G CA -0.340 44.757 45.100 -0.005 0.000 0.963 27 G HN 1.185 nan 8.290 nan 0.000 0.483 28 A N -0.509 122.327 122.820 0.026 0.000 2.515 28 A HA 0.971 5.291 4.320 0.000 0.000 0.298 28 A C -0.461 177.141 177.584 0.029 0.000 1.059 28 A CA -0.140 51.918 52.037 0.036 0.000 0.698 28 A CB 1.829 20.854 19.000 0.043 0.000 1.289 28 A HN 2.170 nan 8.150 nan 0.000 0.404 29 A N 0.294 123.134 122.820 0.033 0.000 2.486 29 A HA 0.938 5.258 4.320 0.000 0.000 0.300 29 A C -0.468 177.120 177.584 0.007 0.000 1.048 29 A CA 0.069 52.113 52.037 0.013 0.000 0.696 29 A CB 1.468 20.472 19.000 0.007 0.000 1.278 29 A HN 2.527 nan 8.150 nan 0.000 0.405 30 A N 1.201 124.010 122.820 -0.018 0.000 2.422 30 A HA 0.679 4.999 4.320 0.000 0.000 0.302 30 A C -1.175 176.368 177.584 -0.067 0.000 1.041 30 A CA -0.495 51.522 52.037 -0.033 0.000 0.708 30 A CB 1.157 20.152 19.000 -0.009 0.000 1.257 30 A HN 1.730 nan 8.150 nan 0.000 0.414 31 L N 3.254 124.414 121.223 -0.105 0.000 2.290 31 L HA 0.586 4.926 4.340 0.000 0.000 0.284 31 L C -0.360 176.462 176.870 -0.081 0.000 1.078 31 L CA 0.200 54.972 54.840 -0.114 0.000 0.815 31 L CB 1.077 43.030 42.059 -0.176 0.000 1.162 31 L HN 0.476 nan 8.230 nan 0.000 0.435 32 V N 4.344 124.216 119.914 -0.070 0.000 2.716 32 V HA 0.254 4.374 4.120 0.000 0.000 0.304 32 V C 0.699 176.763 176.094 -0.050 0.000 1.053 32 V CA -0.296 61.970 62.300 -0.058 0.000 0.984 32 V CB 1.527 33.311 31.823 -0.065 0.000 1.021 32 V HN 0.883 nan 8.190 nan 0.000 0.467 33 D N 1.369 121.746 120.400 -0.037 0.000 2.392 33 D HA -0.152 4.488 4.640 0.000 0.000 0.228 33 D C 0.834 177.117 176.300 -0.028 0.000 1.003 33 D CA 0.673 54.656 54.000 -0.028 0.000 0.917 33 D CB -0.217 40.575 40.800 -0.015 0.000 0.890 33 D HN 0.754 nan 8.370 nan 0.000 0.532 34 D N -1.221 119.159 120.400 -0.034 0.000 2.342 34 D HA 0.188 4.828 4.640 0.000 0.000 0.221 34 D C 1.671 177.950 176.300 -0.035 0.000 1.101 34 D CA 0.279 54.260 54.000 -0.031 0.000 0.837 34 D CB -0.167 40.615 40.800 -0.031 0.000 0.938 34 D HN 0.246 nan 8.370 nan 0.000 0.508 35 G N 1.030 109.805 108.800 -0.042 0.000 2.205 35 G HA2 -0.344 3.617 3.960 0.000 0.000 0.261 35 G HA3 -0.344 3.617 3.960 0.000 0.000 0.261 35 G C 0.407 175.277 174.900 -0.050 0.000 0.980 35 G CA 0.270 45.342 45.100 -0.046 0.000 0.632 35 G HN 0.761 nan 8.290 nan 0.000 0.533 36 R N 0.054 120.524 120.500 -0.050 0.000 2.543 36 R HA 0.659 4.999 4.340 0.000 0.000 0.268 36 R C -0.898 175.368 176.300 -0.058 0.000 1.067 36 R CA -0.015 56.055 56.100 -0.050 0.000 1.142 36 R CB 0.777 31.050 30.300 -0.045 0.000 1.110 36 R HN 0.041 nan 8.270 nan 0.000 0.549 37 T N 2.205 116.726 114.554 -0.054 0.000 2.758 37 T HA 0.335 4.685 4.350 0.000 0.000 0.285 37 T C -0.146 174.527 174.700 -0.046 0.000 0.981 37 T CA -0.722 61.345 62.100 -0.055 0.000 0.965 37 T CB 1.244 70.080 68.868 -0.053 0.000 0.927 37 T HN 0.515 nan 8.240 nan 0.000 0.448 38 V N 1.732 121.618 119.914 -0.046 0.000 2.732 38 V HA 0.973 5.093 4.120 0.000 0.000 0.310 38 V C 0.165 176.243 176.094 -0.026 0.000 1.053 38 V CA -0.819 61.457 62.300 -0.041 0.000 0.957 38 V CB 1.446 33.236 31.823 -0.054 0.000 1.018 38 V HN 0.957 nan 8.190 nan 0.000 0.452 39 T N -0.237 114.306 114.554 -0.019 0.000 2.907 39 T HA 0.954 5.304 4.350 0.000 0.000 0.290 39 T C -0.102 174.598 174.700 0.001 0.000 1.066 39 T CA -0.288 61.810 62.100 -0.003 0.000 1.012 39 T CB 1.708 70.579 68.868 0.005 0.000 1.184 39 T HN 1.911 nan 8.240 nan 0.000 0.522 40 G N -0.551 108.258 108.800 0.015 0.000 2.702 40 G HA2 0.564 4.524 3.960 0.000 0.000 0.296 40 G HA3 0.564 4.524 3.960 0.000 0.000 0.296 40 G C -0.704 174.217 174.900 0.034 0.000 1.463 40 G CA -0.341 44.772 45.100 0.021 0.000 0.890 40 G HN 1.509 nan 8.290 nan 0.000 0.534 41 C N 0.748 120.074 119.300 0.044 0.000 2.779 41 C HA 0.883 5.343 4.460 0.000 0.000 0.314 41 C C 0.180 175.204 174.990 0.057 0.000 1.231 41 C CA -1.549 57.498 59.018 0.050 0.000 1.652 41 C CB 1.387 29.168 27.740 0.069 0.000 2.198 41 C HN 0.958 nan 8.230 nan 0.000 0.483 42 N N 0.570 119.303 118.700 0.056 0.000 2.479 42 N HA 0.358 5.098 4.740 0.000 0.000 0.257 42 N C -0.902 174.674 175.510 0.109 0.000 1.232 42 N CA -0.212 52.881 53.050 0.072 0.000 0.920 42 N CB 0.659 39.187 38.487 0.068 0.000 1.105 42 N HN 0.716 nan 8.380 nan 0.000 0.444 43 V N 0.923 120.914 119.914 0.127 0.000 2.445 43 V HA 0.213 4.333 4.120 0.000 0.000 0.283 43 V C 0.128 176.351 176.094 0.216 0.000 1.014 43 V CA -0.731 61.694 62.300 0.209 0.000 0.852 43 V CB 0.518 32.421 31.823 0.133 0.000 1.021 43 V HN 0.660 nan 8.190 nan 0.000 0.435 44 E N 3.110 123.479 120.200 0.282 0.000 2.369 44 E HA 0.371 4.722 4.350 0.000 0.000 0.255 44 E C -0.332 176.456 176.600 0.314 0.000 1.172 44 E CA -0.365 56.154 56.400 0.198 0.000 0.932 44 E CB 1.100 30.887 29.700 0.145 0.000 1.040 44 E HN 0.638 nan 8.360 nan 0.000 0.454 45 N N 0.047 118.807 118.700 0.100 0.000 2.357 45 N HA 0.057 4.797 4.740 0.000 0.000 0.284 45 N C 0.279 175.635 175.510 -0.256 0.000 1.236 45 N CA -0.323 52.778 53.050 0.084 0.000 0.774 45 N CB 2.158 40.676 38.487 0.052 0.000 1.534 45 N HN 0.269 nan 8.380 nan 0.000 0.478 46 V N 1.644 121.486 119.914 -0.120 0.000 2.392 46 V HA -0.095 4.025 4.120 0.000 0.000 0.249 46 V C 1.009 177.063 176.094 -0.067 0.000 1.059 46 V CA 1.718 63.889 62.300 -0.214 0.000 1.051 46 V CB -0.219 31.656 31.823 0.087 0.000 0.658 46 V HN 0.655 nan 8.190 nan 0.000 0.455 47 S N -0.826 114.871 115.700 -0.004 0.000 2.411 47 S HA 0.182 4.653 4.470 0.000 0.000 0.304 47 S C 0.650 175.304 174.600 0.089 0.000 1.098 47 S CA -0.514 57.710 58.200 0.040 0.000 1.068 47 S CB 0.050 63.265 63.200 0.024 0.000 1.032 47 S HN 0.491 nan 8.310 nan 0.000 0.511 48 Y N 3.797 124.009 120.300 -0.147 0.000 2.193 48 Y HA -0.058 4.492 4.550 0.000 0.000 0.285 48 Y C 2.512 178.375 175.900 -0.062 0.000 1.166 48 Y CA 1.459 59.481 58.100 -0.131 0.000 1.181 48 Y CB -0.952 37.443 38.460 -0.109 0.000 0.976 48 Y HN 0.750 nan 8.280 nan 0.000 0.520 49 G N -0.854 108.015 108.800 0.115 0.000 2.776 49 G HA2 -0.069 3.891 3.960 0.000 0.000 0.209 49 G HA3 -0.069 3.891 3.960 0.000 0.000 0.209 49 G C 1.267 176.191 174.900 0.040 0.000 1.145 49 G CA 0.295 45.432 45.100 0.063 0.000 0.791 49 G HN 0.387 nan 8.290 nan 0.000 0.530 50 L N 0.664 121.908 121.223 0.036 0.000 2.607 50 L HA 0.247 4.587 4.340 0.000 0.000 0.228 50 L C 1.711 178.599 176.870 0.031 0.000 1.123 50 L CA -0.418 54.440 54.840 0.029 0.000 0.890 50 L CB -0.065 42.011 42.059 0.028 0.000 1.103 50 L HN 0.151 nan 8.230 nan 0.000 0.468 51 G N 1.316 110.130 108.800 0.022 0.000 2.414 51 G HA2 0.337 4.297 3.960 0.000 0.000 0.236 51 G HA3 0.337 4.297 3.960 0.000 0.000 0.236 51 G C -0.486 174.437 174.900 0.039 0.000 1.293 51 G CA -0.164 44.952 45.100 0.027 0.000 0.869 51 G HN 0.087 nan 8.290 nan 0.000 0.556 52 L N 1.508 122.763 121.223 0.052 0.000 2.333 52 L HA 0.301 4.641 4.340 0.000 0.000 0.280 52 L C 0.164 177.068 176.870 0.056 0.000 1.004 52 L CA -0.987 53.883 54.840 0.050 0.000 0.820 52 L CB 1.729 43.817 42.059 0.048 0.000 1.247 52 L HN 0.439 nan 8.230 nan 0.000 0.416 53 C N 1.390 120.721 119.300 0.053 0.000 2.595 53 C HA 0.309 4.769 4.460 0.000 0.000 0.384 53 C C 1.986 177.008 174.990 0.054 0.000 1.289 53 C CA -0.017 59.035 59.018 0.057 0.000 2.372 53 C CB 1.051 28.826 27.740 0.058 0.000 2.593 53 C HN 1.032 nan 8.230 nan 0.000 0.639 54 A N 1.192 124.045 122.820 0.054 0.000 1.908 54 A HA -0.178 4.142 4.320 0.000 0.000 0.218 54 A C 1.878 179.488 177.584 0.043 0.000 1.181 54 A CA 2.032 54.097 52.037 0.046 0.000 0.627 54 A CB -0.508 18.517 19.000 0.041 0.000 0.818 54 A HN 0.944 nan 8.150 nan 0.000 0.445 55 E N -0.793 119.437 120.200 0.051 0.000 2.106 55 E HA -0.129 4.221 4.350 0.000 0.000 0.192 55 E C 1.917 178.546 176.600 0.049 0.000 0.984 55 E CA 1.220 57.652 56.400 0.053 0.000 0.806 55 E CB -0.659 29.079 29.700 0.065 0.000 0.750 55 E HN 0.660 nan 8.360 nan 0.000 0.458 56 C N 0.699 120.029 119.300 0.050 0.000 2.429 56 C HA -0.093 4.367 4.460 0.000 0.000 0.277 56 C C 2.841 177.847 174.990 0.027 0.000 1.262 56 C CA 0.868 59.913 59.018 0.045 0.000 1.733 56 C CB -1.075 26.693 27.740 0.047 0.000 2.010 56 C HN 0.557 nan 8.230 nan 0.000 0.483 57 A N 0.090 122.926 122.820 0.027 0.000 1.933 57 A HA -0.086 4.234 4.320 0.000 0.000 0.218 57 A C 2.295 179.880 177.584 0.002 0.000 1.175 57 A CA 1.958 54.005 52.037 0.016 0.000 0.628 57 A CB -0.716 18.297 19.000 0.022 0.000 0.814 57 A HN 0.363 nan 8.150 nan 0.000 0.444 58 V N -0.346 119.571 119.914 0.006 0.000 2.287 58 V HA -0.254 3.866 4.120 0.000 0.000 0.248 58 V C 2.592 178.663 176.094 -0.039 0.000 1.053 58 V CA 2.118 64.412 62.300 -0.010 0.000 1.027 58 V CB -0.719 31.108 31.823 0.006 0.000 0.646 58 V HN 0.383 nan 8.190 nan 0.000 0.447 59 V N -1.063 118.828 119.914 -0.037 0.000 2.392 59 V HA -0.309 3.811 4.120 0.000 0.000 0.249 59 V C 2.517 178.570 176.094 -0.069 0.000 1.059 59 V CA 2.237 64.476 62.300 -0.103 0.000 1.051 59 V CB -0.754 31.012 31.823 -0.096 0.000 0.658 59 V HN 0.666 nan 8.190 nan 0.000 0.455 60 C N 0.141 119.426 119.300 -0.024 0.000 2.432 60 C HA -0.115 4.346 4.460 0.000 0.000 0.277 60 C C 3.082 178.067 174.990 -0.009 0.000 1.249 60 C CA 0.882 59.901 59.018 0.001 0.000 1.725 60 C CB -1.352 26.389 27.740 0.003 0.000 2.028 60 C HN 0.638 nan 8.230 nan 0.000 0.477 61 A N 0.110 122.910 122.820 -0.033 0.000 1.930 61 A HA -0.104 4.216 4.320 0.000 0.000 0.217 61 A C 2.021 179.556 177.584 -0.082 0.000 1.175 61 A CA 1.551 53.561 52.037 -0.044 0.000 0.627 61 A CB -0.664 18.311 19.000 -0.042 0.000 0.815 61 A HN 0.503 nan 8.150 nan 0.000 0.443 62 L N -0.386 120.753 121.223 -0.141 0.000 1.997 62 L HA -0.263 4.077 4.340 0.000 0.000 0.216 62 L C 2.367 179.033 176.870 -0.341 0.000 1.074 62 L CA 2.528 57.206 54.840 -0.269 0.000 0.763 62 L CB -0.773 41.042 42.059 -0.406 0.000 0.890 62 L HN 0.546 nan 8.230 nan 0.000 0.434 63 H N -1.407 117.615 119.070 -0.080 0.000 2.372 63 H HA 0.088 4.645 4.556 0.000 0.000 0.301 63 H C 2.289 177.595 175.328 -0.037 0.000 1.065 63 H CA 1.341 57.355 56.048 -0.056 0.000 1.364 63 H CB -0.210 29.511 29.762 -0.069 0.000 1.406 63 H HN 0.392 nan 8.280 nan 0.000 0.521 64 S N 0.137 115.871 115.700 0.056 0.000 2.419 64 S HA -0.087 4.384 4.470 0.000 0.000 0.233 64 S C 2.161 176.763 174.600 0.003 0.000 1.016 64 S CA 0.922 59.138 58.200 0.026 0.000 0.974 64 S CB -0.300 62.905 63.200 0.010 0.000 0.786 64 S HN 0.562 nan 8.310 nan 0.000 0.492 65 G N -0.281 108.507 108.800 -0.020 0.000 3.141 65 G HA2 0.438 4.398 3.960 0.000 0.000 0.218 65 G HA3 0.438 4.398 3.960 0.000 0.000 0.218 65 G C 0.792 175.676 174.900 -0.027 0.000 1.170 65 G CA 0.239 45.322 45.100 -0.028 0.000 0.769 65 G HN 0.713 nan 8.290 nan 0.000 0.546 66 G N -1.975 106.817 108.800 -0.014 0.000 2.227 66 G HA2 0.383 4.343 3.960 0.000 0.000 0.168 66 G HA3 0.383 4.343 3.960 0.000 0.000 0.168 66 G C 0.809 175.710 174.900 0.003 0.000 1.006 66 G CA 0.523 45.622 45.100 -0.001 0.000 0.684 66 G HN 1.953 nan 8.290 nan 0.000 0.489 67 G N -1.119 107.656 108.800 -0.042 0.000 2.698 67 G HA2 0.531 4.491 3.960 0.000 0.000 0.225 67 G HA3 0.531 4.491 3.960 0.000 0.000 0.225 67 G C 0.983 175.810 174.900 -0.121 0.000 1.345 67 G CA 1.013 46.068 45.100 -0.075 0.000 0.871 67 G HN 2.661 nan 8.290 nan 0.000 0.540 68 G N -1.652 107.102 108.800 -0.077 0.000 2.331 68 G HA2 0.528 4.488 3.960 0.000 0.000 0.402 68 G HA3 0.528 4.488 3.960 0.000 0.000 0.402 68 G C -1.037 173.847 174.900 -0.025 0.000 1.275 68 G CA 0.127 45.198 45.100 -0.048 0.000 1.003 68 G HN 1.270 nan 8.290 nan 0.000 0.500 69 R N -0.346 120.149 120.500 -0.008 0.000 2.562 69 R HA 0.558 4.898 4.340 0.000 0.000 0.298 69 R C -0.063 176.240 176.300 0.005 0.000 0.961 69 R CA -0.848 55.266 56.100 0.022 0.000 0.881 69 R CB 1.480 31.797 30.300 0.029 0.000 1.159 69 R HN 0.522 nan 8.270 nan 0.000 0.450 70 L N 2.421 123.662 121.223 0.030 0.000 2.367 70 L HA 0.166 4.506 4.340 0.000 0.000 0.275 70 L C 1.370 178.253 176.870 0.022 0.000 1.129 70 L CA -0.280 54.571 54.840 0.020 0.000 0.839 70 L CB 0.951 43.040 42.059 0.050 0.000 1.133 70 L HN 0.363 nan 8.230 nan 0.000 0.453 71 V N 2.306 122.218 119.914 -0.003 0.000 2.922 71 V HA 0.280 4.400 4.120 0.000 0.000 0.242 71 V C 0.647 176.749 176.094 0.014 0.000 1.094 71 V CA 0.951 63.250 62.300 -0.002 0.000 1.106 71 V CB 0.606 32.406 31.823 -0.039 0.000 0.799 71 V HN 0.845 nan 8.190 nan 0.000 0.474 72 A N -0.043 122.760 122.820 -0.028 0.000 2.574 72 A HA 0.802 5.123 4.320 0.000 0.000 0.297 72 A C -1.723 175.864 177.584 0.006 0.000 1.062 72 A CA -0.314 51.714 52.037 -0.015 0.000 0.686 72 A CB 1.995 20.758 19.000 -0.395 0.000 1.285 72 A HN 0.203 nan 8.150 nan 0.000 0.403 73 L N 1.127 122.458 121.223 0.180 0.000 2.464 73 L HA 0.809 5.149 4.340 0.000 0.000 0.266 73 L C -0.603 176.448 176.870 0.302 0.000 0.965 73 L CA -0.136 54.804 54.840 0.167 0.000 0.833 73 L CB 2.175 44.313 42.059 0.131 0.000 1.296 73 L HN 0.739 nan 8.230 nan 0.000 0.405 74 S N 3.478 119.313 115.700 0.225 0.000 2.473 74 S HA 0.718 5.188 4.470 0.000 0.000 0.307 74 S C -1.111 173.559 174.600 0.118 0.000 1.094 74 S CA -0.447 57.886 58.200 0.221 0.000 1.070 74 S CB 0.887 64.239 63.200 0.254 0.000 1.019 74 S HN 0.728 nan 8.310 nan 0.000 0.480 75 C N 4.527 123.880 119.300 0.090 0.000 2.408 75 C HA 0.884 5.344 4.460 0.000 0.000 0.321 75 C C -0.100 174.911 174.990 0.034 0.000 1.245 75 C CA -0.697 58.355 59.018 0.057 0.000 1.523 75 C CB 0.296 28.070 27.740 0.057 0.000 2.178 75 C HN 0.778 nan 8.230 nan 0.000 0.488 76 V N 1.018 120.940 119.914 0.014 0.000 3.049 76 V HA 1.024 5.144 4.120 0.000 0.000 0.309 76 V C 0.087 176.141 176.094 -0.066 0.000 1.148 76 V CA -0.188 62.105 62.300 -0.012 0.000 0.990 76 V CB 1.335 33.148 31.823 -0.016 0.000 1.039 76 V HN 1.025 nan 8.190 nan 0.000 0.430 77 G N 1.192 109.934 108.800 -0.098 0.000 2.557 77 G HA2 0.611 4.571 3.960 0.000 0.000 0.292 77 G HA3 0.611 4.571 3.960 0.000 0.000 0.292 77 G C -1.404 173.357 174.900 -0.232 0.000 1.237 77 G CA -0.885 44.041 45.100 -0.290 0.000 0.978 77 G HN 0.673 nan 8.290 nan 0.000 0.498 78 P HA -0.096 nan 4.420 nan 0.000 0.217 78 P C 0.965 178.199 177.300 -0.110 0.000 1.150 78 P CA 1.503 64.489 63.100 -0.190 0.000 0.832 78 P CB 0.018 31.597 31.700 -0.203 0.000 0.787 79 D N -1.045 119.302 120.400 -0.088 0.000 2.378 79 D HA 0.014 4.654 4.640 0.000 0.000 0.227 79 D C 1.493 177.773 176.300 -0.034 0.000 1.012 79 D CA 0.861 54.835 54.000 -0.044 0.000 0.905 79 D CB -1.197 39.592 40.800 -0.018 0.000 0.895 79 D HN 0.311 nan 8.370 nan 0.000 0.532 80 G N -0.756 108.017 108.800 -0.044 0.000 2.179 80 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 80 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 80 G C 0.647 175.537 174.900 -0.017 0.000 0.977 80 G CA 0.100 45.184 45.100 -0.026 0.000 0.641 80 G HN 0.819 nan 8.290 nan 0.000 0.533 81 G N -0.321 108.470 108.800 -0.016 0.000 2.365 81 G HA2 0.535 4.495 3.960 0.000 0.000 0.249 81 G HA3 0.535 4.495 3.960 0.000 0.000 0.249 81 G C 0.377 175.267 174.900 -0.017 0.000 1.288 81 G CA 0.318 45.410 45.100 -0.012 0.000 0.887 81 G HN 0.929 nan 8.290 nan 0.000 0.524 82 V N 3.500 123.388 119.914 -0.044 0.000 2.614 82 V HA 0.243 4.363 4.120 0.000 0.000 0.291 82 V C 0.618 176.671 176.094 -0.069 0.000 1.049 82 V CA 0.020 62.286 62.300 -0.056 0.000 1.038 82 V CB 0.881 32.649 31.823 -0.092 0.000 0.980 82 V HN 0.491 nan 8.190 nan 0.000 0.481 83 L N 4.920 126.126 121.223 -0.027 0.000 2.334 83 L HA 0.578 4.918 4.340 0.000 0.000 0.273 83 L C -0.165 176.694 176.870 -0.018 0.000 1.013 83 L CA -0.742 54.093 54.840 -0.008 0.000 0.816 83 L CB 1.842 43.940 42.059 0.066 0.000 1.278 83 L HN 0.411 nan 8.230 nan 0.000 0.431 84 M N 2.205 121.792 119.600 -0.022 0.000 2.180 84 M HA 0.345 4.825 4.480 0.000 0.000 0.358 84 M C -2.210 174.110 176.300 0.033 0.000 1.233 84 M CA -2.011 53.292 55.300 0.004 0.000 1.114 84 M CB 0.367 32.968 32.600 0.002 0.000 1.594 84 M HN 0.163 nan 8.290 nan 0.000 0.467 85 P HA 0.053 nan 4.420 nan 0.000 0.267 85 P C -0.346 176.983 177.300 0.048 0.000 1.200 85 P CA -0.364 62.769 63.100 0.055 0.000 0.772 85 P CB 0.286 32.024 31.700 0.064 0.000 0.855 86 C N 1.023 120.351 119.300 0.047 0.000 2.639 86 C HA 0.439 4.899 4.460 0.000 0.000 0.360 86 C C 2.250 177.264 174.990 0.041 0.000 1.351 86 C CA 0.411 59.452 59.018 0.038 0.000 2.408 86 C CB -0.378 27.384 27.740 0.036 0.000 2.517 86 C HN 0.772 nan 8.230 nan 0.000 0.696 87 G N 0.646 109.466 108.800 0.033 0.000 2.442 87 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 87 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 87 G C 1.787 176.710 174.900 0.040 0.000 1.141 87 G CA 0.865 45.986 45.100 0.034 0.000 0.763 87 G HN 0.950 nan 8.290 nan 0.000 0.554 88 R N 0.361 120.883 120.500 0.037 0.000 2.073 88 R HA -0.092 4.248 4.340 0.000 0.000 0.234 88 R C 2.444 178.779 176.300 0.059 0.000 1.134 88 R CA 1.867 57.993 56.100 0.043 0.000 0.952 88 R CB -1.194 29.129 30.300 0.038 0.000 0.850 88 R HN 0.361 nan 8.270 nan 0.000 0.433 89 C N 0.421 119.757 119.300 0.060 0.000 2.435 89 C HA 0.068 4.528 4.460 0.000 0.000 0.279 89 C C 2.759 177.796 174.990 0.078 0.000 1.321 89 C CA 0.448 59.509 59.018 0.072 0.000 1.752 89 C CB -0.929 26.851 27.740 0.068 0.000 1.959 89 C HN 0.509 nan 8.230 nan 0.000 0.500 90 R N 0.507 121.048 120.500 0.069 0.000 2.081 90 R HA -0.192 4.148 4.340 0.000 0.000 0.235 90 R C 2.236 178.581 176.300 0.075 0.000 1.131 90 R CA 1.622 57.764 56.100 0.070 0.000 0.960 90 R CB -0.372 29.964 30.300 0.060 0.000 0.856 90 R HN 0.487 nan 8.270 nan 0.000 0.436 91 Q N 0.629 120.474 119.800 0.076 0.000 2.079 91 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 91 Q C 1.985 178.039 176.000 0.090 0.000 0.974 91 Q CA 1.386 57.241 55.803 0.086 0.000 0.840 91 Q CB 0.023 28.816 28.738 0.093 0.000 0.898 91 Q HN 0.110 nan 8.270 nan 0.000 0.430 92 V N 0.422 120.400 119.914 0.106 0.000 2.295 92 V HA -0.252 3.868 4.120 0.000 0.000 0.246 92 V C 2.256 178.470 176.094 0.199 0.000 1.049 92 V CA 1.710 64.101 62.300 0.151 0.000 1.024 92 V CB -0.564 31.348 31.823 0.149 0.000 0.648 92 V HN 0.385 nan 8.190 nan 0.000 0.447 93 L N -0.832 120.484 121.223 0.155 0.000 2.083 93 L HA -0.189 4.152 4.340 0.000 0.000 0.209 93 L C 2.447 179.381 176.870 0.107 0.000 1.083 93 L CA 1.128 56.062 54.840 0.157 0.000 0.752 93 L CB -0.597 41.532 42.059 0.117 0.000 0.899 93 L HN 0.331 nan 8.230 nan 0.000 0.433 94 L N 0.392 121.654 121.223 0.065 0.000 2.079 94 L HA -0.248 4.092 4.340 0.000 0.000 0.210 94 L C 2.427 179.272 176.870 -0.042 0.000 1.081 94 L CA 1.817 56.671 54.840 0.024 0.000 0.752 94 L CB -0.433 41.642 42.059 0.027 0.000 0.896 94 L HN 0.221 nan 8.230 nan 0.000 0.433 95 E N -1.480 118.649 120.200 -0.119 0.000 2.160 95 E HA -0.221 4.129 4.350 0.000 0.000 0.195 95 E C 1.603 177.873 176.600 -0.550 0.000 0.991 95 E CA 1.544 57.729 56.400 -0.358 0.000 0.810 95 E CB 0.000 29.408 29.700 -0.487 0.000 0.742 95 E HN 0.663 nan 8.360 nan 0.000 0.466 96 H N -3.000 116.118 119.070 0.079 0.000 2.827 96 H HA 0.339 4.895 4.556 0.000 0.000 0.269 96 H C 1.228 176.587 175.328 0.051 0.000 1.031 96 H CA 0.810 56.911 56.048 0.088 0.000 1.202 96 H CB 1.406 31.237 29.762 0.116 0.000 1.511 96 H HN 0.277 nan 8.280 nan 0.000 0.517 97 G N -0.347 108.505 108.800 0.087 0.000 2.797 97 G HA2 0.360 4.320 3.960 0.000 0.000 0.209 97 G HA3 0.360 4.320 3.960 0.000 0.000 0.209 97 G C 0.758 175.684 174.900 0.042 0.000 1.080 97 G CA 0.283 45.424 45.100 0.069 0.000 0.897 97 G HN 0.603 nan 8.290 nan 0.000 0.641 98 G N 0.922 109.736 108.800 0.023 0.000 2.804 98 G HA2 -0.154 3.806 3.960 0.000 0.000 0.230 98 G HA3 -0.154 3.806 3.960 0.000 0.000 0.230 98 G C -0.859 174.057 174.900 0.027 0.000 1.386 98 G CA -0.004 45.105 45.100 0.015 0.000 0.875 98 G HN 0.154 nan 8.290 nan 0.000 0.557 99 P HA -0.029 nan 4.420 nan 0.000 0.219 99 P C 1.103 178.425 177.300 0.036 0.000 1.146 99 P CA 1.670 64.786 63.100 0.027 0.000 0.808 99 P CB 0.085 31.796 31.700 0.018 0.000 0.779 100 E N -0.594 119.628 120.200 0.038 0.000 2.489 100 E HA 0.046 4.396 4.350 0.000 0.000 0.193 100 E C 0.877 177.517 176.600 0.065 0.000 1.057 100 E CA -0.477 55.951 56.400 0.046 0.000 0.866 100 E CB -0.604 29.119 29.700 0.039 0.000 0.916 100 E HN 0.215 nan 8.360 nan 0.000 0.500 101 L N 1.698 122.962 121.223 0.068 0.000 2.578 101 L HA -0.040 4.300 4.340 0.000 0.000 0.279 101 L C -0.282 176.663 176.870 0.124 0.000 1.227 101 L CA 0.470 55.364 54.840 0.090 0.000 0.900 101 L CB 0.170 42.280 42.059 0.086 0.000 1.144 101 L HN -0.053 nan 8.230 nan 0.000 0.496 102 L N 6.373 127.707 121.223 0.186 0.000 2.292 102 L HA 0.400 4.740 4.340 0.000 0.000 0.284 102 L C -0.321 176.751 176.870 0.337 0.000 1.065 102 L CA -0.546 54.458 54.840 0.272 0.000 0.806 102 L CB 1.139 43.467 42.059 0.449 0.000 1.175 102 L HN 0.496 nan 8.230 nan 0.000 0.431 103 I N 2.318 123.006 120.570 0.197 0.000 2.378 103 I HA 0.226 4.396 4.170 0.000 0.000 0.291 103 I C 0.025 176.153 176.117 0.018 0.000 0.992 103 I CA -0.567 60.830 61.300 0.161 0.000 1.154 103 I CB 1.475 39.540 38.000 0.108 0.000 1.315 103 I HN 0.493 nan 8.210 nan 0.000 0.448 104 D N 5.696 126.117 120.400 0.034 0.000 2.414 104 D HA 0.112 4.752 4.640 0.000 0.000 0.242 104 D C -0.551 175.700 176.300 -0.081 0.000 1.129 104 D CA 0.964 54.842 54.000 -0.204 0.000 0.885 104 D CB 0.577 41.408 40.800 0.052 0.000 1.198 104 D HN 0.450 nan 8.370 nan 0.000 0.437 105 H N 1.654 120.568 119.070 -0.261 0.000 3.085 105 H HA 0.324 4.880 4.556 0.000 0.000 0.356 105 H C 0.119 175.315 175.328 -0.220 0.000 1.178 105 H CA -0.065 55.860 56.048 -0.204 0.000 1.214 105 H CB 1.808 31.462 29.762 -0.181 0.000 1.881 105 H HN 0.340 nan 8.280 nan 0.000 0.538 106 A N 3.084 125.777 122.820 -0.210 0.000 1.940 106 A HA -0.229 4.091 4.320 0.000 0.000 0.221 106 A C 1.071 178.720 177.584 0.108 0.000 1.190 106 A CA 2.088 54.056 52.037 -0.115 0.000 0.647 106 A CB -0.928 17.884 19.000 -0.313 0.000 0.821 106 A HN 0.840 nan 8.150 nan 0.000 0.457 107 H N -1.207 118.036 119.070 0.289 0.000 2.538 107 H HA 0.434 4.990 4.556 0.000 0.000 0.286 107 H C 0.820 176.114 175.328 -0.057 0.000 1.035 107 H CA -0.237 55.848 56.048 0.062 0.000 1.169 107 H CB -0.109 29.662 29.762 0.014 0.000 1.417 107 H HN 0.779 nan 8.280 nan 0.000 0.567 108 G N 1.876 110.680 108.800 0.007 0.000 2.674 108 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 108 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 108 G C -2.996 171.769 174.900 -0.226 0.000 1.195 108 G CA -1.281 43.733 45.100 -0.142 0.000 0.776 108 G HN 0.021 nan 8.290 nan 0.000 0.654 109 P HA 0.531 nan 4.420 nan 0.000 0.269 109 P C 0.074 177.264 177.300 -0.185 0.000 1.215 109 P CA 0.316 63.170 63.100 -0.410 0.000 0.780 109 P CB 0.698 31.942 31.700 -0.760 0.000 0.898 110 R N 2.457 122.895 120.500 -0.103 0.000 2.621 110 R HA 0.604 4.944 4.340 0.000 0.000 0.292 110 R C -2.687 173.619 176.300 0.009 0.000 0.969 110 R CA -2.098 53.967 56.100 -0.058 0.000 0.887 110 R CB 0.237 30.489 30.300 -0.081 0.000 1.180 110 R HN 0.484 nan 8.270 nan 0.000 0.450 111 P HA 0.088 nan 4.420 nan 0.000 0.275 111 P C 0.439 177.764 177.300 0.042 0.000 1.228 111 P CA -0.493 62.633 63.100 0.043 0.000 0.786 111 P CB 1.090 32.810 31.700 0.034 0.000 0.927 112 L N 4.292 125.548 121.223 0.056 0.000 2.127 112 L HA -0.175 4.165 4.340 0.000 0.000 0.211 112 L C 2.719 179.615 176.870 0.042 0.000 1.089 112 L CA 1.772 56.645 54.840 0.055 0.000 0.757 112 L CB -1.076 41.020 42.059 0.063 0.000 0.899 112 L HN 0.381 nan 8.230 nan 0.000 0.434 113 R N -0.804 119.717 120.500 0.035 0.000 2.127 113 R HA -0.175 4.165 4.340 0.000 0.000 0.238 113 R C 1.814 178.129 176.300 0.024 0.000 1.134 113 R CA 1.779 57.896 56.100 0.028 0.000 0.975 113 R CB -0.878 29.436 30.300 0.022 0.000 0.865 113 R HN 0.464 nan 8.270 nan 0.000 0.447 114 E N 0.940 121.151 120.200 0.019 0.000 2.150 114 E HA -0.060 4.290 4.350 0.000 0.000 0.193 114 E C 1.908 178.519 176.600 0.019 0.000 0.985 114 E CA 0.987 57.394 56.400 0.012 0.000 0.814 114 E CB 0.020 29.718 29.700 -0.003 0.000 0.752 114 E HN 0.412 nan 8.360 nan 0.000 0.466 115 L N -0.029 121.212 121.223 0.029 0.000 2.446 115 L HA 0.061 4.401 4.340 0.000 0.000 0.219 115 L C 0.696 177.590 176.870 0.040 0.000 1.116 115 L CA 0.142 55.005 54.840 0.038 0.000 0.844 115 L CB 0.469 42.558 42.059 0.050 0.000 0.970 115 L HN 0.065 nan 8.230 nan 0.000 0.457 116 L N 0.765 122.012 121.223 0.039 0.000 2.475 116 L HA 0.455 4.795 4.340 0.000 0.000 0.253 116 L C -2.606 174.288 176.870 0.040 0.000 1.483 116 L CA -1.423 53.442 54.840 0.043 0.000 0.869 116 L CB 0.673 42.763 42.059 0.051 0.000 1.086 116 L HN -0.219 nan 8.230 nan 0.000 0.514 117 P HA 0.303 nan 4.420 nan 0.000 0.274 117 P C -0.574 176.748 177.300 0.036 0.000 1.237 117 P CA 0.140 63.257 63.100 0.030 0.000 0.793 117 P CB 0.473 32.188 31.700 0.024 0.000 0.977 118 D N -1.687 118.731 120.400 0.031 0.000 2.686 118 D HA -0.176 4.464 4.640 0.000 0.000 0.235 118 D C -0.025 176.307 176.300 0.053 0.000 1.160 118 D CA 1.131 55.152 54.000 0.034 0.000 0.645 118 D CB -1.581 39.239 40.800 0.033 0.000 1.039 118 D HN 0.511 nan 8.370 nan 0.000 0.423 119 A N 0.225 123.076 122.820 0.052 0.000 2.440 119 A HA 0.398 4.718 4.320 0.000 0.000 0.251 119 A C 0.676 178.323 177.584 0.104 0.000 1.089 119 A CA -0.452 51.636 52.037 0.084 0.000 0.779 119 A CB 0.246 19.286 19.000 0.067 0.000 1.022 119 A HN 0.215 nan 8.150 nan 0.000 0.492 120 F N 0.000 119.952 119.950 0.004 0.000 2.286 120 F HA 0.000 4.527 4.527 0.000 0.000 0.279 120 F CA 0.000 58.001 58.000 0.002 0.000 1.383 120 F CB 0.000 39.002 39.000 0.004 0.000 1.145 120 F HN 0.000 nan 8.300 nan 0.000 0.574