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 2vzk_1_E DATA FIRST_RESID 8 DATA SEQUENCE TPRGFVVHTA PVGLADDGRD DFTVLASTAP ATVSAVFTRS RFAGPSVVLC DATA SEQUENCE REAVADGQAR GVVVLARNAN VATGLEGEEN AREVREAVAR ALGLPEGEML DATA SEQUENCE IASTGVIGRQ YPMESIREHL KTLEWPAGEG GFDRAARAIM TTDTRPKEVR DATA SEQUENCE VSVGGATLVG IAKGVGMLEP DMA 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.730 174.700 0.050 0.000 1.109 8 T CA 0.000 62.117 62.100 0.028 0.000 1.349 8 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 9 P HA 0.377 nan 4.420 nan 0.000 0.271 9 P C -0.518 176.954 177.300 0.286 0.000 1.216 9 P CA -0.126 63.056 63.100 0.137 0.000 0.776 9 P CB 0.585 32.343 31.700 0.097 0.000 0.881 10 R N 1.222 121.850 120.500 0.214 0.000 2.537 10 R HA 0.353 4.693 4.340 -0.000 0.000 0.280 10 R C 1.323 177.709 176.300 0.144 0.000 1.058 10 R CA 0.538 56.730 56.100 0.153 0.000 1.057 10 R CB -0.362 29.987 30.300 0.083 0.000 0.973 10 R HN 0.869 nan 8.270 nan 0.000 0.438 11 G N 1.892 110.732 108.800 0.066 0.000 2.195 11 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 11 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 11 G C -0.225 174.582 174.900 -0.155 0.000 0.984 11 G CA -0.438 44.604 45.100 -0.096 0.000 0.633 11 G HN 0.477 nan 8.290 nan 0.000 0.525 12 F N 0.971 121.032 119.950 0.184 0.000 2.415 12 F HA 0.634 5.161 4.527 0.000 0.000 0.348 12 F C 0.723 176.637 175.800 0.190 0.000 1.119 12 F CA -0.457 57.681 58.000 0.230 0.000 1.069 12 F CB 1.965 41.191 39.000 0.376 0.000 1.124 12 F HN 0.330 nan 8.300 nan 0.000 0.472 13 V N 1.333 121.424 119.914 0.295 0.000 2.960 13 V HA 0.899 5.019 4.120 -0.000 0.000 0.315 13 V C -1.081 175.037 176.094 0.040 0.000 1.087 13 V CA -0.948 61.462 62.300 0.185 0.000 0.982 13 V CB 1.839 33.819 31.823 0.262 0.000 1.039 13 V HN 0.425 nan 8.190 nan 0.000 0.437 14 V N 2.712 122.615 119.914 -0.019 0.000 2.531 14 V HA 0.494 4.613 4.120 -0.000 0.000 0.301 14 V C -0.817 175.295 176.094 0.029 0.000 1.034 14 V CA -0.398 61.848 62.300 -0.089 0.000 0.865 14 V CB 1.381 33.066 31.823 -0.229 0.000 0.995 14 V HN 1.227 nan 8.190 nan 0.000 0.424 15 H N 2.918 121.959 119.070 -0.049 0.000 2.459 15 H HA 0.786 5.342 4.556 0.000 0.000 0.332 15 H C -0.216 175.132 175.328 0.033 0.000 1.094 15 H CA 0.062 56.121 56.048 0.018 0.000 1.224 15 H CB 1.713 31.503 29.762 0.046 0.000 1.449 15 H HN 0.796 nan 8.280 nan 0.000 0.484 16 T N 2.372 116.673 114.554 -0.422 0.000 2.900 16 T HA 0.845 5.195 4.350 -0.000 0.000 0.295 16 T C -0.854 173.600 174.700 -0.410 0.000 1.044 16 T CA -0.465 61.452 62.100 -0.305 0.000 0.995 16 T CB 1.681 70.463 68.868 -0.144 0.000 1.072 16 T HN 0.915 nan 8.240 nan 0.000 0.473 17 A N 2.695 125.377 122.820 -0.230 0.000 2.605 17 A HA 0.849 5.169 4.320 -0.000 0.000 0.294 17 A C -3.243 174.218 177.584 -0.205 0.000 1.062 17 A CA -1.628 50.257 52.037 -0.254 0.000 0.682 17 A CB 1.354 20.124 19.000 -0.384 0.000 1.278 17 A HN 0.678 nan 8.150 nan 0.000 0.410 18 P HA 0.343 nan 4.420 nan 0.000 0.282 18 P C -0.079 177.080 177.300 -0.234 0.000 1.262 18 P CA 0.115 63.121 63.100 -0.156 0.000 0.773 18 P CB 1.313 32.949 31.700 -0.107 0.000 0.879 19 V N 2.056 121.860 119.914 -0.184 0.000 3.330 19 V HA 0.301 4.421 4.120 -0.000 0.000 0.309 19 V C 1.467 177.498 176.094 -0.104 0.000 1.481 19 V CA 0.416 62.596 62.300 -0.199 0.000 1.068 19 V CB -0.157 31.503 31.823 -0.272 0.000 0.935 19 V HN 0.858 nan 8.190 nan 0.000 0.453 20 G N 1.112 109.870 108.800 -0.070 0.000 2.182 20 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.248 20 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.248 20 G C 0.587 175.476 174.900 -0.018 0.000 1.042 20 G CA 0.620 45.696 45.100 -0.039 0.000 0.775 20 G HN 0.458 nan 8.290 nan 0.000 0.501 21 L N -0.745 120.471 121.223 -0.012 0.000 2.141 21 L HA 0.368 4.708 4.340 -0.000 0.000 0.209 21 L C 1.898 178.784 176.870 0.027 0.000 1.094 21 L CA 1.732 56.583 54.840 0.019 0.000 0.763 21 L CB -0.207 41.869 42.059 0.029 0.000 0.908 21 L HN 0.670 nan 8.230 nan 0.000 0.437 22 A N -1.286 121.541 122.820 0.012 0.000 2.430 22 A HA 0.415 4.735 4.320 -0.000 0.000 0.300 22 A C -0.957 176.627 177.584 -0.001 0.000 1.124 22 A CA -0.481 51.562 52.037 0.010 0.000 0.766 22 A CB 1.061 20.067 19.000 0.010 0.000 1.328 22 A HN 0.024 nan 8.150 nan 0.000 0.424 23 D N 0.338 120.738 120.400 -0.000 0.000 2.943 23 D HA 0.287 4.927 4.640 -0.000 0.000 0.249 23 D C -0.252 176.044 176.300 -0.007 0.000 1.231 23 D CA 0.106 54.103 54.000 -0.005 0.000 0.979 23 D CB 0.136 40.935 40.800 -0.002 0.000 1.053 23 D HN 0.438 nan 8.370 nan 0.000 0.504 24 D N -0.519 119.875 120.400 -0.010 0.000 2.539 24 D HA 0.154 4.794 4.640 -0.000 0.000 0.232 24 D C 1.532 177.823 176.300 -0.015 0.000 1.256 24 D CA 0.128 54.122 54.000 -0.010 0.000 0.810 24 D CB -0.298 40.497 40.800 -0.007 0.000 1.090 24 D HN 0.206 nan 8.370 nan 0.000 0.519 25 G N 0.912 109.700 108.800 -0.022 0.000 2.175 25 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.265 25 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.265 25 G C 0.366 175.246 174.900 -0.032 0.000 0.979 25 G CA 0.304 45.387 45.100 -0.029 0.000 0.663 25 G HN 0.524 nan 8.290 nan 0.000 0.533 26 R N 0.748 121.231 120.500 -0.028 0.000 2.531 26 R HA 0.292 4.631 4.340 -0.000 0.000 0.273 26 R C -0.600 175.677 176.300 -0.037 0.000 1.070 26 R CA -0.558 55.525 56.100 -0.027 0.000 1.112 26 R CB 0.249 30.538 30.300 -0.017 0.000 1.049 26 R HN 0.105 nan 8.270 nan 0.000 0.508 27 D N 2.373 122.748 120.400 -0.041 0.000 2.472 27 D HA -0.023 4.616 4.640 -0.000 0.000 0.248 27 D C 0.318 176.603 176.300 -0.026 0.000 1.174 27 D CA 0.667 54.638 54.000 -0.048 0.000 0.883 27 D CB 0.731 41.498 40.800 -0.054 0.000 1.149 27 D HN 0.442 nan 8.370 nan 0.000 0.488 28 D N 1.174 121.568 120.400 -0.010 0.000 2.562 28 D HA 0.051 4.691 4.640 -0.000 0.000 0.246 28 D C -0.365 175.976 176.300 0.068 0.000 1.347 28 D CA -0.483 53.525 54.000 0.014 0.000 0.800 28 D CB -0.674 40.131 40.800 0.008 0.000 1.111 28 D HN 0.249 nan 8.370 nan 0.000 0.508 29 F N 1.291 121.176 119.950 -0.108 0.000 2.507 29 F HA 0.613 5.140 4.527 -0.001 0.000 0.328 29 F C -1.234 174.548 175.800 -0.030 0.000 1.136 29 F CA -0.197 57.758 58.000 -0.074 0.000 0.930 29 F CB 2.092 41.025 39.000 -0.113 0.000 1.166 29 F HN -0.271 nan 8.300 nan 0.000 0.436 30 T N 5.683 120.042 114.554 -0.325 0.000 2.841 30 T HA 0.610 4.959 4.350 -0.000 0.000 0.283 30 T C -1.187 173.335 174.700 -0.296 0.000 1.000 30 T CA -0.630 61.356 62.100 -0.190 0.000 0.977 30 T CB 1.872 70.656 68.868 -0.139 0.000 0.979 30 T HN 0.337 nan 8.240 nan 0.000 0.446 31 V N 3.991 123.870 119.914 -0.059 0.000 2.407 31 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 31 V C -0.718 175.328 176.094 -0.080 0.000 1.018 31 V CA -0.883 61.353 62.300 -0.107 0.000 0.842 31 V CB 1.460 33.217 31.823 -0.109 0.000 0.996 31 V HN 0.660 nan 8.190 nan 0.000 0.426 32 L N 4.874 126.042 121.223 -0.093 0.000 2.295 32 L HA 0.949 5.288 4.340 -0.000 0.000 0.285 32 L C 0.066 176.949 176.870 0.021 0.000 1.035 32 L CA -0.105 54.701 54.840 -0.057 0.000 0.806 32 L CB 1.119 43.146 42.059 -0.054 0.000 1.214 32 L HN 0.842 nan 8.230 nan 0.000 0.426 33 A N 3.001 125.878 122.820 0.094 0.000 2.549 33 A HA 0.690 5.009 4.320 -0.000 0.000 0.297 33 A C -1.119 176.583 177.584 0.197 0.000 1.061 33 A CA -0.499 51.601 52.037 0.105 0.000 0.690 33 A CB 1.607 20.529 19.000 -0.130 0.000 1.287 33 A HN 0.644 nan 8.150 nan 0.000 0.402 34 S N 0.044 115.782 115.700 0.063 0.000 2.525 34 S HA 0.434 4.903 4.470 -0.000 0.000 0.278 34 S C 1.450 176.069 174.600 0.031 0.000 1.234 34 S CA 0.293 58.319 58.200 -0.288 0.000 1.058 34 S CB 0.637 63.540 63.200 -0.494 0.000 0.983 34 S HN 1.350 nan 8.310 nan 0.000 0.495 35 T N 2.202 116.706 114.554 -0.083 0.000 3.007 35 T HA 0.266 4.616 4.350 -0.000 0.000 0.270 35 T C 0.590 175.193 174.700 -0.161 0.000 1.107 35 T CA 0.546 62.527 62.100 -0.199 0.000 1.118 35 T CB -0.171 68.532 68.868 -0.274 0.000 0.889 35 T HN 0.711 nan 8.240 nan 0.000 0.506 36 A N 1.764 124.498 122.820 -0.144 0.000 2.380 36 A HA 0.750 5.070 4.320 -0.000 0.000 0.315 36 A C -2.872 174.674 177.584 -0.063 0.000 1.101 36 A CA -2.462 49.513 52.037 -0.103 0.000 0.771 36 A CB 0.988 19.922 19.000 -0.108 0.000 1.287 36 A HN 0.098 nan 8.150 nan 0.000 0.436 37 P HA 0.288 nan 4.420 nan 0.000 0.266 37 P C -0.511 176.794 177.300 0.009 0.000 1.186 37 P CA 0.519 63.621 63.100 0.003 0.000 0.767 37 P CB 0.601 32.305 31.700 0.007 0.000 0.820 38 A N 1.609 124.453 122.820 0.040 0.000 2.422 38 A HA 0.636 4.955 4.320 -0.000 0.000 0.302 38 A C -0.236 177.394 177.584 0.078 0.000 1.041 38 A CA -0.485 51.597 52.037 0.075 0.000 0.708 38 A CB 0.901 19.978 19.000 0.128 0.000 1.257 38 A HN 0.520 nan 8.150 nan 0.000 0.414 39 T N -0.542 114.059 114.554 0.077 0.000 2.869 39 T HA 0.539 4.889 4.350 -0.000 0.000 0.295 39 T C -0.154 174.593 174.700 0.079 0.000 0.987 39 T CA -0.527 61.614 62.100 0.067 0.000 1.109 39 T CB 1.200 70.099 68.868 0.052 0.000 0.932 39 T HN 1.281 nan 8.240 nan 0.000 0.518 40 V N 2.249 122.206 119.914 0.071 0.000 2.628 40 V HA 0.717 4.837 4.120 -0.000 0.000 0.306 40 V C -0.721 175.402 176.094 0.049 0.000 1.045 40 V CA -0.514 61.830 62.300 0.073 0.000 0.905 40 V CB 2.363 34.239 31.823 0.089 0.000 0.997 40 V HN 1.169 nan 8.190 nan 0.000 0.436 41 S N 4.501 120.218 115.700 0.028 0.000 2.532 41 S HA 0.931 5.401 4.470 -0.000 0.000 0.299 41 S C -0.583 173.984 174.600 -0.055 0.000 1.105 41 S CA -0.215 57.982 58.200 -0.005 0.000 1.018 41 S CB 1.665 64.855 63.200 -0.017 0.000 1.021 41 S HN 1.333 nan 8.310 nan 0.000 0.483 42 A N 1.975 124.725 122.820 -0.118 0.000 2.515 42 A HA 0.907 5.227 4.320 -0.000 0.000 0.298 42 A C -0.734 176.482 177.584 -0.613 0.000 1.059 42 A CA -0.898 50.926 52.037 -0.354 0.000 0.698 42 A CB 1.272 20.113 19.000 -0.265 0.000 1.289 42 A HN 1.264 nan 8.150 nan 0.000 0.404 43 V N -1.305 118.098 119.914 -0.852 0.000 2.962 43 V HA 0.994 5.114 4.120 -0.000 0.000 0.313 43 V C -0.978 174.517 176.094 -0.998 0.000 1.099 43 V CA -1.018 60.829 62.300 -0.755 0.000 0.971 43 V CB 1.356 32.998 31.823 -0.301 0.000 1.028 43 V HN 0.823 nan 8.190 nan 0.000 0.430 44 F N -0.647 119.309 119.950 0.010 0.000 2.629 44 F HA 0.680 5.207 4.527 -0.000 0.000 0.316 44 F C 0.695 176.502 175.800 0.011 0.000 1.081 44 F CA -0.834 57.173 58.000 0.011 0.000 0.954 44 F CB 1.827 40.833 39.000 0.010 0.000 1.337 44 F HN 0.744 nan 8.300 nan 0.000 0.474 45 T N 0.627 115.313 114.554 0.219 0.000 2.923 45 T HA -0.010 4.340 4.350 -0.000 0.000 0.309 45 T C 0.743 175.521 174.700 0.130 0.000 1.059 45 T CA 0.294 62.474 62.100 0.133 0.000 1.133 45 T CB 0.232 69.166 68.868 0.110 0.000 1.053 45 T HN 0.644 nan 8.240 nan 0.000 0.530 46 R N 2.812 123.364 120.500 0.088 0.000 2.586 46 R HA 0.242 4.581 4.340 -0.000 0.000 0.306 46 R C 0.780 177.113 176.300 0.056 0.000 1.079 46 R CA -0.328 55.812 56.100 0.067 0.000 1.083 46 R CB 0.281 30.614 30.300 0.056 0.000 1.306 46 R HN 0.492 nan 8.270 nan 0.000 0.567 47 S N 0.949 116.689 115.700 0.066 0.000 2.558 47 S HA -0.017 4.453 4.470 -0.000 0.000 0.291 47 S C 1.392 176.032 174.600 0.066 0.000 1.306 47 S CA -0.350 57.898 58.200 0.080 0.000 1.056 47 S CB 0.586 63.847 63.200 0.102 0.000 0.836 47 S HN 0.300 nan 8.310 nan 0.000 0.504 48 R N 2.919 123.468 120.500 0.082 0.000 2.193 48 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 48 R C 0.583 176.841 176.300 -0.070 0.000 1.110 48 R CA 1.184 57.297 56.100 0.022 0.000 0.988 48 R CB -0.460 29.876 30.300 0.061 0.000 0.871 48 R HN 0.714 nan 8.270 nan 0.000 0.458 49 F N 0.614 120.561 119.950 -0.005 0.000 2.668 49 F HA 0.331 4.858 4.527 -0.000 0.000 0.297 49 F C 0.750 176.542 175.800 -0.013 0.000 1.124 49 F CA -0.658 57.336 58.000 -0.010 0.000 1.353 49 F CB 0.061 39.055 39.000 -0.009 0.000 0.992 49 F HN -0.147 nan 8.300 nan 0.000 0.524 50 A N 0.841 123.701 122.820 0.067 0.000 2.584 50 A HA 0.336 4.656 4.320 -0.000 0.000 0.239 50 A C 1.135 178.724 177.584 0.008 0.000 1.043 50 A CA 0.583 52.642 52.037 0.036 0.000 0.756 50 A CB -0.441 18.561 19.000 0.004 0.000 0.963 50 A HN 0.428 nan 8.150 nan 0.000 0.511 51 G N 2.571 111.379 108.800 0.012 0.000 2.569 51 G HA2 0.416 4.376 3.960 -0.000 0.000 0.249 51 G HA3 0.416 4.376 3.960 -0.000 0.000 0.249 51 G C -0.900 173.972 174.900 -0.047 0.000 1.216 51 G CA -0.623 44.470 45.100 -0.011 0.000 0.845 51 G HN 0.552 nan 8.290 nan 0.000 0.568 52 P HA -0.126 nan 4.420 nan 0.000 0.217 52 P C 1.913 179.172 177.300 -0.070 0.000 1.148 52 P CA 1.238 64.299 63.100 -0.066 0.000 0.828 52 P CB 0.157 31.820 31.700 -0.062 0.000 0.783 53 S N -0.127 115.540 115.700 -0.056 0.000 2.374 53 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 53 S C 2.095 176.624 174.600 -0.118 0.000 1.037 53 S CA 1.409 59.580 58.200 -0.050 0.000 1.024 53 S CB -1.145 62.051 63.200 -0.007 0.000 0.861 53 S HN 0.021 nan 8.310 nan 0.000 0.456 54 V N 1.248 121.073 119.914 -0.147 0.000 2.358 54 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 54 V C 2.291 178.153 176.094 -0.386 0.000 1.047 54 V CA 1.237 63.359 62.300 -0.298 0.000 1.035 54 V CB -0.711 31.008 31.823 -0.173 0.000 0.658 54 V HN 0.336 nan 8.190 nan 0.000 0.452 55 V N 0.020 119.801 119.914 -0.222 0.000 2.287 55 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 55 V C 2.305 178.287 176.094 -0.187 0.000 1.053 55 V CA 2.092 64.282 62.300 -0.184 0.000 1.027 55 V CB -0.567 31.189 31.823 -0.113 0.000 0.646 55 V HN 0.444 nan 8.190 nan 0.000 0.447 56 L N -1.001 120.129 121.223 -0.155 0.000 2.056 56 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 56 L C 2.686 179.472 176.870 -0.141 0.000 1.078 56 L CA 1.421 56.194 54.840 -0.112 0.000 0.749 56 L CB -0.827 41.190 42.059 -0.070 0.000 0.901 56 L HN 0.380 nan 8.230 nan 0.000 0.433 57 C N -0.063 119.099 119.300 -0.231 0.000 2.398 57 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 57 C C 2.961 177.788 174.990 -0.272 0.000 1.222 57 C CA 0.800 59.663 59.018 -0.258 0.000 1.746 57 C CB -1.013 26.454 27.740 -0.455 0.000 2.039 57 C HN 0.444 nan 8.230 nan 0.000 0.470 58 R N 0.696 120.908 120.500 -0.480 0.000 2.080 58 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 58 R C 2.154 178.429 176.300 -0.042 0.000 1.137 58 R CA 1.813 57.797 56.100 -0.194 0.000 0.943 58 R CB -0.453 29.734 30.300 -0.188 0.000 0.846 58 R HN 0.654 nan 8.270 nan 0.000 0.431 59 E N 0.238 120.398 120.200 -0.067 0.000 2.065 59 E HA -0.266 4.084 4.350 -0.000 0.000 0.201 59 E C 2.017 178.618 176.600 0.002 0.000 1.016 59 E CA 1.586 57.971 56.400 -0.026 0.000 0.818 59 E CB -0.215 29.464 29.700 -0.035 0.000 0.749 59 E HN 0.424 nan 8.360 nan 0.000 0.453 60 A N 0.855 123.675 122.820 0.001 0.000 2.015 60 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 60 A C 2.353 179.973 177.584 0.061 0.000 1.163 60 A CA 1.469 53.523 52.037 0.028 0.000 0.646 60 A CB -0.396 18.619 19.000 0.026 0.000 0.806 60 A HN 0.256 nan 8.150 nan 0.000 0.448 61 V N -3.871 116.098 119.914 0.093 0.000 3.647 61 V HA 0.458 4.578 4.120 -0.000 0.000 0.279 61 V C 2.012 178.161 176.094 0.091 0.000 1.314 61 V CA 0.788 63.158 62.300 0.116 0.000 1.125 61 V CB -0.766 31.172 31.823 0.191 0.000 0.907 61 V HN 0.432 nan 8.190 nan 0.000 0.434 62 A N 2.399 125.260 122.820 0.069 0.000 1.948 62 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 62 A C 1.885 179.495 177.584 0.044 0.000 1.177 62 A CA 2.208 54.277 52.037 0.053 0.000 0.636 62 A CB -0.726 18.295 19.000 0.036 0.000 0.815 62 A HN 0.815 nan 8.150 nan 0.000 0.449 63 D N -2.112 118.312 120.400 0.041 0.000 2.340 63 D HA 0.262 4.901 4.640 -0.000 0.000 0.220 63 D C 1.125 177.448 176.300 0.038 0.000 1.039 63 D CA 0.839 54.859 54.000 0.035 0.000 0.866 63 D CB -0.733 40.085 40.800 0.030 0.000 0.913 63 D HN 0.845 nan 8.370 nan 0.000 0.523 64 G N -0.039 108.789 108.800 0.047 0.000 2.153 64 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 64 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 64 G C 0.010 174.941 174.900 0.052 0.000 0.994 64 G CA 0.310 45.439 45.100 0.048 0.000 0.698 64 G HN 0.553 nan 8.290 nan 0.000 0.521 65 Q N -0.241 119.591 119.800 0.054 0.000 2.310 65 Q HA 0.803 5.143 4.340 -0.000 0.000 0.270 65 Q C -0.202 175.835 176.000 0.062 0.000 1.025 65 Q CA 0.541 56.376 55.803 0.054 0.000 0.772 65 Q CB 1.800 30.563 28.738 0.042 0.000 1.253 65 Q HN 1.407 nan 8.270 nan 0.000 0.450 66 A N 3.064 125.927 122.820 0.073 0.000 2.608 66 A HA 0.689 5.009 4.320 -0.000 0.000 0.292 66 A C -0.759 176.882 177.584 0.095 0.000 1.066 66 A CA -0.595 51.490 52.037 0.080 0.000 0.676 66 A CB 1.412 20.465 19.000 0.089 0.000 1.277 66 A HN 0.737 nan 8.150 nan 0.000 0.413 67 R N -0.205 120.350 120.500 0.093 0.000 2.487 67 R HA 0.429 4.768 4.340 -0.000 0.000 0.272 67 R C 0.698 177.075 176.300 0.128 0.000 0.928 67 R CA 0.663 56.828 56.100 0.107 0.000 1.077 67 R CB 1.450 31.809 30.300 0.099 0.000 1.265 67 R HN 1.188 nan 8.270 nan 0.000 0.537 68 G N -0.306 108.557 108.800 0.103 0.000 2.427 68 G HA2 0.377 4.337 3.960 -0.000 0.000 0.306 68 G HA3 0.377 4.337 3.960 -0.000 0.000 0.306 68 G C -1.997 172.932 174.900 0.048 0.000 1.280 68 G CA -0.269 44.883 45.100 0.086 0.000 0.837 68 G HN -0.039 nan 8.290 nan 0.000 0.482 69 V N -0.713 119.206 119.914 0.007 0.000 2.852 69 V HA 0.664 4.784 4.120 -0.000 0.000 0.300 69 V C -1.206 174.835 176.094 -0.088 0.000 1.205 69 V CA -0.621 61.669 62.300 -0.016 0.000 0.940 69 V CB 1.507 33.342 31.823 0.020 0.000 1.047 69 V HN 1.440 nan 8.190 nan 0.000 0.429 70 V N 7.530 127.368 119.914 -0.127 0.000 2.439 70 V HA 0.754 4.873 4.120 -0.000 0.000 0.282 70 V C -0.618 175.342 176.094 -0.222 0.000 1.039 70 V CA 0.173 62.318 62.300 -0.258 0.000 0.913 70 V CB 1.732 33.368 31.823 -0.311 0.000 0.983 70 V HN 0.813 nan 8.190 nan 0.000 0.460 71 V N 7.783 127.517 119.914 -0.299 0.000 2.487 71 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 71 V C -0.580 175.396 176.094 -0.196 0.000 1.028 71 V CA -0.595 61.602 62.300 -0.171 0.000 0.860 71 V CB 1.560 33.318 31.823 -0.108 0.000 0.991 71 V HN 0.736 nan 8.190 nan 0.000 0.427 72 L N 4.318 125.498 121.223 -0.072 0.000 2.322 72 L HA 0.889 5.229 4.340 -0.000 0.000 0.281 72 L C 0.266 177.163 176.870 0.044 0.000 1.014 72 L CA -0.181 54.650 54.840 -0.015 0.000 0.815 72 L CB 1.823 43.878 42.059 -0.007 0.000 1.247 72 L HN 0.755 nan 8.230 nan 0.000 0.421 73 A N 2.388 125.230 122.820 0.036 0.000 2.350 73 A HA 0.853 5.172 4.320 -0.000 0.000 0.324 73 A C 0.273 177.886 177.584 0.049 0.000 1.118 73 A CA -0.551 51.509 52.037 0.039 0.000 0.783 73 A CB 0.847 19.858 19.000 0.017 0.000 1.236 73 A HN 0.751 nan 8.150 nan 0.000 0.457 74 R N -0.375 120.157 120.500 0.053 0.000 3.908 74 R HA -0.129 4.210 4.340 -0.000 0.000 0.381 74 R C -0.422 175.928 176.300 0.083 0.000 1.135 74 R CA 1.312 57.444 56.100 0.053 0.000 0.990 74 R CB -2.074 28.248 30.300 0.036 0.000 1.557 74 R HN 0.773 nan 8.270 nan 0.000 0.535 75 N N -1.036 117.739 118.700 0.126 0.000 2.537 75 N HA 0.483 5.223 4.740 -0.000 0.000 0.281 75 N C 0.285 175.897 175.510 0.170 0.000 1.097 75 N CA 0.333 53.480 53.050 0.163 0.000 0.964 75 N CB 1.589 40.237 38.487 0.269 0.000 1.588 75 N HN 0.044 nan 8.380 nan 0.000 0.511 76 A N 3.172 126.037 122.820 0.076 0.000 2.014 76 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 76 A C 0.871 178.438 177.584 -0.029 0.000 1.163 76 A CA 1.155 53.216 52.037 0.041 0.000 0.652 76 A CB -0.565 18.448 19.000 0.021 0.000 0.808 76 A HN 0.874 nan 8.150 nan 0.000 0.449 77 N N -1.444 117.168 118.700 -0.146 0.000 2.696 77 N HA -0.135 4.605 4.740 -0.000 0.000 0.256 77 N C -1.030 174.385 175.510 -0.159 0.000 1.031 77 N CA 0.886 53.737 53.050 -0.332 0.000 0.730 77 N CB -1.439 36.636 38.487 -0.687 0.000 0.894 77 N HN 0.220 nan 8.380 nan 0.000 0.544 78 V N 0.491 120.360 119.914 -0.076 0.000 2.735 78 V HA 0.816 4.936 4.120 -0.000 0.000 0.310 78 V C 0.999 177.110 176.094 0.029 0.000 1.061 78 V CA -0.364 61.934 62.300 -0.003 0.000 0.913 78 V CB 1.447 33.288 31.823 0.030 0.000 1.005 78 V HN 0.761 nan 8.190 nan 0.000 0.428 79 A N 3.042 125.918 122.820 0.095 0.000 2.822 79 A HA -0.177 4.143 4.320 -0.000 0.000 0.287 79 A C 1.024 178.639 177.584 0.051 0.000 1.479 79 A CA 1.344 53.465 52.037 0.140 0.000 0.779 79 A CB -2.052 17.052 19.000 0.173 0.000 1.022 79 A HN 1.532 nan 8.150 nan 0.000 0.532 80 T N -3.099 111.456 114.554 0.002 0.000 3.092 80 T HA 0.529 4.878 4.350 -0.000 0.000 0.258 80 T C 2.055 176.741 174.700 -0.023 0.000 1.031 80 T CA 1.155 63.238 62.100 -0.027 0.000 0.925 80 T CB 0.203 69.022 68.868 -0.082 0.000 1.036 80 T HN 2.542 nan 8.240 nan 0.000 0.544 81 G N 1.974 110.767 108.800 -0.013 0.000 2.539 81 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.256 81 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.256 81 G C 0.335 175.220 174.900 -0.026 0.000 1.233 81 G CA -0.021 45.069 45.100 -0.016 0.000 0.936 81 G HN 0.511 nan 8.290 nan 0.000 0.571 82 L N 0.660 121.870 121.223 -0.021 0.000 2.131 82 L HA 0.232 4.572 4.340 -0.000 0.000 0.206 82 L C 2.576 179.436 176.870 -0.017 0.000 1.087 82 L CA 2.821 57.649 54.840 -0.020 0.000 0.767 82 L CB -0.782 41.269 42.059 -0.015 0.000 0.917 82 L HN 0.826 nan 8.230 nan 0.000 0.441 83 E N -0.567 119.625 120.200 -0.013 0.000 2.065 83 E HA -0.259 4.091 4.350 -0.000 0.000 0.201 83 E C 2.036 178.623 176.600 -0.021 0.000 1.016 83 E CA 1.518 57.913 56.400 -0.009 0.000 0.818 83 E CB -0.552 29.145 29.700 -0.005 0.000 0.749 83 E HN 0.608 nan 8.360 nan 0.000 0.453 84 G N 0.157 108.929 108.800 -0.048 0.000 2.432 84 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 84 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 84 G C 1.267 176.123 174.900 -0.074 0.000 1.135 84 G CA 0.872 45.914 45.100 -0.096 0.000 0.767 84 G HN 0.330 nan 8.290 nan 0.000 0.550 85 E N 0.386 120.558 120.200 -0.047 0.000 2.028 85 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 85 E C 2.440 179.032 176.600 -0.013 0.000 0.988 85 E CA 1.086 57.465 56.400 -0.034 0.000 0.799 85 E CB -0.107 29.574 29.700 -0.032 0.000 0.755 85 E HN 0.550 nan 8.360 nan 0.000 0.447 86 E N 0.764 120.960 120.200 -0.005 0.000 2.070 86 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 86 E C 1.952 178.572 176.600 0.034 0.000 1.004 86 E CA 1.213 57.620 56.400 0.011 0.000 0.805 86 E CB -0.093 29.614 29.700 0.012 0.000 0.744 86 E HN 0.158 nan 8.360 nan 0.000 0.451 87 N N 0.556 119.282 118.700 0.043 0.000 2.149 87 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 87 N C 1.626 177.227 175.510 0.152 0.000 1.019 87 N CA 1.315 54.433 53.050 0.114 0.000 0.857 87 N CB -0.441 38.132 38.487 0.144 0.000 0.997 87 N HN 0.183 nan 8.380 nan 0.000 0.426 88 A N 1.309 124.177 122.820 0.080 0.000 1.877 88 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 88 A C 2.285 179.914 177.584 0.074 0.000 1.186 88 A CA 1.187 53.277 52.037 0.089 0.000 0.620 88 A CB -0.366 18.642 19.000 0.014 0.000 0.822 88 A HN 0.193 nan 8.150 nan 0.000 0.443 89 R N -0.849 119.677 120.500 0.043 0.000 2.075 89 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 89 R C 2.353 178.676 176.300 0.040 0.000 1.126 89 R CA 1.428 57.546 56.100 0.029 0.000 0.963 89 R CB -0.313 29.996 30.300 0.015 0.000 0.858 89 R HN 0.819 nan 8.270 nan 0.000 0.435 90 E N 0.551 120.782 120.200 0.052 0.000 2.058 90 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 90 E C 1.836 178.473 176.600 0.062 0.000 0.997 90 E CA 1.563 57.994 56.400 0.051 0.000 0.801 90 E CB 0.113 29.847 29.700 0.056 0.000 0.746 90 E HN 0.070 nan 8.360 nan 0.000 0.450 91 V N 1.431 121.403 119.914 0.096 0.000 2.307 91 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 91 V C 2.698 178.840 176.094 0.081 0.000 1.045 91 V CA 1.817 64.184 62.300 0.111 0.000 1.024 91 V CB -0.714 31.207 31.823 0.163 0.000 0.651 91 V HN 0.295 nan 8.190 nan 0.000 0.449 92 R N 0.687 121.225 120.500 0.062 0.000 2.091 92 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 92 R C 2.358 178.667 176.300 0.016 0.000 1.136 92 R CA 2.415 58.533 56.100 0.029 0.000 0.959 92 R CB -0.374 29.938 30.300 0.021 0.000 0.856 92 R HN 0.765 nan 8.270 nan 0.000 0.437 93 E N -0.141 120.071 120.200 0.020 0.000 2.072 93 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 93 E C 1.761 178.364 176.600 0.005 0.000 0.985 93 E CA 1.511 57.917 56.400 0.010 0.000 0.801 93 E CB -0.274 29.433 29.700 0.012 0.000 0.750 93 E HN 0.326 nan 8.360 nan 0.000 0.452 94 A N 0.600 123.427 122.820 0.012 0.000 1.969 94 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 94 A C 2.416 179.990 177.584 -0.017 0.000 1.169 94 A CA 1.398 53.434 52.037 -0.001 0.000 0.635 94 A CB -0.549 18.454 19.000 0.005 0.000 0.810 94 A HN 0.234 nan 8.150 nan 0.000 0.445 95 V N -0.292 119.621 119.914 -0.002 0.000 2.323 95 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 95 V C 3.057 179.104 176.094 -0.079 0.000 1.041 95 V CA 1.707 63.985 62.300 -0.037 0.000 1.025 95 V CB -1.237 30.573 31.823 -0.022 0.000 0.656 95 V HN 0.600 nan 8.190 nan 0.000 0.451 96 A N 0.407 123.199 122.820 -0.047 0.000 1.873 96 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 96 A C 2.438 180.007 177.584 -0.025 0.000 1.193 96 A CA 2.449 54.465 52.037 -0.035 0.000 0.629 96 A CB -0.685 18.311 19.000 -0.008 0.000 0.826 96 A HN 0.468 nan 8.150 nan 0.000 0.447 97 R N -0.339 120.149 120.500 -0.019 0.000 2.081 97 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 97 R C 2.219 178.508 176.300 -0.018 0.000 1.131 97 R CA 1.513 57.608 56.100 -0.009 0.000 0.960 97 R CB -0.452 29.843 30.300 -0.009 0.000 0.856 97 R HN 0.438 nan 8.270 nan 0.000 0.436 98 A N 0.776 123.564 122.820 -0.054 0.000 2.015 98 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 98 A C 1.938 179.470 177.584 -0.087 0.000 1.163 98 A CA 0.878 52.868 52.037 -0.079 0.000 0.646 98 A CB -0.112 18.810 19.000 -0.131 0.000 0.806 98 A HN 0.361 nan 8.150 nan 0.000 0.448 99 L N -1.315 119.836 121.223 -0.119 0.000 2.640 99 L HA 0.273 4.613 4.340 -0.000 0.000 0.230 99 L C 1.370 178.391 176.870 0.251 0.000 1.123 99 L CA 0.323 55.091 54.840 -0.119 0.000 0.900 99 L CB -0.051 41.655 42.059 -0.589 0.000 1.146 99 L HN 0.481 nan 8.230 nan 0.000 0.484 100 G N 1.486 110.368 108.800 0.136 0.000 2.295 100 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 100 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 100 G C -0.123 174.866 174.900 0.149 0.000 1.055 100 G CA 0.193 45.378 45.100 0.142 0.000 0.922 100 G HN 0.256 nan 8.290 nan 0.000 0.503 101 L N -0.422 120.868 121.223 0.112 0.000 2.322 101 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 101 L C -1.907 174.994 176.870 0.052 0.000 1.012 101 L CA -2.683 52.214 54.840 0.094 0.000 0.815 101 L CB 1.727 43.838 42.059 0.086 0.000 1.295 101 L HN -0.104 nan 8.230 nan 0.000 0.438 102 P HA 0.114 nan 4.420 nan 0.000 0.276 102 P C 0.240 177.554 177.300 0.024 0.000 1.230 102 P CA -0.274 62.844 63.100 0.031 0.000 0.776 102 P CB 0.768 32.486 31.700 0.030 0.000 0.888 103 E N 2.455 122.665 120.200 0.017 0.000 2.113 103 E HA -0.253 4.097 4.350 -0.000 0.000 0.210 103 E C 1.893 178.502 176.600 0.014 0.000 1.040 103 E CA 2.011 58.418 56.400 0.012 0.000 0.847 103 E CB -0.645 29.060 29.700 0.009 0.000 0.755 103 E HN 0.715 nan 8.360 nan 0.000 0.459 104 G N -0.140 108.670 108.800 0.017 0.000 2.776 104 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.209 104 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.209 104 G C 0.816 175.733 174.900 0.029 0.000 1.145 104 G CA 0.069 45.180 45.100 0.019 0.000 0.791 104 G HN 0.231 nan 8.290 nan 0.000 0.530 105 E N -0.963 119.257 120.200 0.033 0.000 2.501 105 E HA 0.210 4.559 4.350 -0.000 0.000 0.201 105 E C -0.071 176.555 176.600 0.043 0.000 1.016 105 E CA -0.361 56.065 56.400 0.044 0.000 0.920 105 E CB 0.447 30.176 29.700 0.049 0.000 1.023 105 E HN 0.276 nan 8.360 nan 0.000 0.474 106 M N 1.980 121.597 119.600 0.028 0.000 2.181 106 M HA 0.306 4.786 4.480 -0.000 0.000 0.323 106 M C -1.302 175.009 176.300 0.018 0.000 1.004 106 M CA -0.683 54.626 55.300 0.015 0.000 0.941 106 M CB 0.741 33.337 32.600 -0.007 0.000 1.579 106 M HN -0.149 nan 8.290 nan 0.000 0.427 107 L N 4.684 125.925 121.223 0.029 0.000 2.448 107 L HA 0.648 4.988 4.340 -0.000 0.000 0.258 107 L C -0.301 176.573 176.870 0.007 0.000 1.104 107 L CA -0.997 53.861 54.840 0.030 0.000 0.800 107 L CB 1.098 43.204 42.059 0.078 0.000 1.241 107 L HN 0.775 nan 8.230 nan 0.000 0.472 108 I N 0.256 120.829 120.570 0.006 0.000 2.619 108 I HA 0.725 4.895 4.170 -0.000 0.000 0.292 108 I C -1.198 174.930 176.117 0.018 0.000 1.100 108 I CA -0.310 60.991 61.300 0.002 0.000 1.043 108 I CB 1.928 39.936 38.000 0.014 0.000 1.239 108 I HN 0.748 nan 8.210 nan 0.000 0.420 109 A N 4.617 127.449 122.820 0.020 0.000 2.475 109 A HA 0.848 5.168 4.320 -0.000 0.000 0.301 109 A C -1.296 176.319 177.584 0.051 0.000 1.059 109 A CA -0.492 51.571 52.037 0.043 0.000 0.710 109 A CB 2.057 21.088 19.000 0.053 0.000 1.288 109 A HN 0.577 nan 8.150 nan 0.000 0.408 110 S N -0.246 115.497 115.700 0.072 0.000 2.543 110 S HA 0.799 5.269 4.470 -0.000 0.000 0.271 110 S C -0.928 173.721 174.600 0.081 0.000 1.148 110 S CA 0.065 58.328 58.200 0.106 0.000 0.914 110 S CB 1.748 65.054 63.200 0.177 0.000 1.096 110 S HN 1.510 nan 8.310 nan 0.000 0.471 111 T N 2.305 116.907 114.554 0.081 0.000 2.900 111 T HA 0.817 5.167 4.350 -0.000 0.000 0.303 111 T C 0.121 174.858 174.700 0.061 0.000 1.142 111 T CA 0.871 63.006 62.100 0.058 0.000 1.007 111 T CB 0.956 69.849 68.868 0.043 0.000 1.156 111 T HN 1.774 nan 8.240 nan 0.000 0.490 112 G N 1.534 110.361 108.800 0.045 0.000 2.301 112 G HA2 0.045 4.005 3.960 -0.000 0.000 0.194 112 G HA3 0.045 4.005 3.960 -0.000 0.000 0.194 112 G C -0.696 174.223 174.900 0.032 0.000 1.266 112 G CA -0.255 44.869 45.100 0.040 0.000 1.210 112 G HN 1.411 nan 8.290 nan 0.000 0.524 113 V N 1.114 121.047 119.914 0.033 0.000 2.872 113 V HA 0.376 4.496 4.120 -0.000 0.000 0.307 113 V C 1.139 177.240 176.094 0.010 0.000 1.072 113 V CA 0.272 62.584 62.300 0.018 0.000 1.148 113 V CB 0.693 32.528 31.823 0.020 0.000 0.954 113 V HN 0.615 nan 8.190 nan 0.000 0.490 114 I N 2.958 123.526 120.570 -0.004 0.000 2.385 114 I HA 0.601 4.771 4.170 -0.000 0.000 0.294 114 I C 1.140 177.247 176.117 -0.016 0.000 0.988 114 I CA 0.471 61.763 61.300 -0.013 0.000 1.265 114 I CB 1.282 39.265 38.000 -0.028 0.000 1.388 114 I HN 0.956 nan 8.210 nan 0.000 0.480 115 G N 4.527 113.319 108.800 -0.014 0.000 2.131 115 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.223 115 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.223 115 G C 0.059 174.954 174.900 -0.008 0.000 0.990 115 G CA -0.604 44.490 45.100 -0.010 0.000 0.671 115 G HN 0.511 nan 8.290 nan 0.000 0.521 116 R N 0.285 120.778 120.500 -0.011 0.000 2.513 116 R HA 0.383 4.723 4.340 -0.000 0.000 0.301 116 R C -0.146 176.149 176.300 -0.009 0.000 0.968 116 R CA -0.769 55.332 56.100 0.002 0.000 0.872 116 R CB 1.306 31.618 30.300 0.021 0.000 1.177 116 R HN 0.266 nan 8.270 nan 0.000 0.444 117 Q N 1.915 121.718 119.800 0.005 0.000 2.373 117 Q HA 0.123 4.463 4.340 -0.000 0.000 0.255 117 Q C -0.131 175.929 176.000 0.101 0.000 0.980 117 Q CA 0.128 55.936 55.803 0.008 0.000 0.882 117 Q CB 0.447 29.200 28.738 0.024 0.000 1.249 117 Q HN 0.291 nan 8.270 nan 0.000 0.438 118 Y N 2.430 122.745 120.300 0.024 0.000 2.578 118 Y HA 0.014 4.564 4.550 -0.000 0.000 0.339 118 Y C -1.430 174.484 175.900 0.023 0.000 1.231 118 Y CA -1.892 56.225 58.100 0.029 0.000 1.461 118 Y CB -0.324 38.159 38.460 0.038 0.000 1.323 118 Y HN 0.366 nan 8.280 nan 0.000 0.590 119 P HA 0.053 nan 4.420 nan 0.000 0.260 119 P C 0.321 177.647 177.300 0.043 0.000 1.651 119 P CA -0.013 63.130 63.100 0.072 0.000 1.139 119 P CB 0.397 32.117 31.700 0.033 0.000 1.756 120 M N 1.422 121.062 119.600 0.067 0.000 2.254 120 M HA -0.079 4.401 4.480 -0.000 0.000 0.265 120 M C 1.824 178.133 176.300 0.015 0.000 1.066 120 M CA 1.452 56.784 55.300 0.054 0.000 1.123 120 M CB -1.081 31.568 32.600 0.080 0.000 1.388 120 M HN 0.232 nan 8.290 nan 0.000 0.425 121 E N -0.014 120.192 120.200 0.011 0.000 2.077 121 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 121 E C 2.157 178.747 176.600 -0.017 0.000 0.989 121 E CA 1.699 58.098 56.400 -0.002 0.000 0.800 121 E CB -0.116 29.585 29.700 0.001 0.000 0.746 121 E HN 0.316 nan 8.360 nan 0.000 0.452 122 S N -0.649 115.038 115.700 -0.023 0.000 2.370 122 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 122 S C 1.932 176.493 174.600 -0.066 0.000 1.033 122 S CA 1.388 59.563 58.200 -0.041 0.000 1.011 122 S CB -0.345 62.828 63.200 -0.045 0.000 0.852 122 S HN 0.348 nan 8.310 nan 0.000 0.457 123 I N 0.701 121.224 120.570 -0.078 0.000 2.252 123 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 123 I C 2.821 178.887 176.117 -0.085 0.000 1.102 123 I CA 1.167 62.399 61.300 -0.115 0.000 1.385 123 I CB -0.330 37.600 38.000 -0.118 0.000 1.064 123 I HN 0.235 nan 8.210 nan 0.000 0.414 124 R N 0.527 120.999 120.500 -0.048 0.000 2.091 124 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 124 R C 2.254 178.521 176.300 -0.056 0.000 1.136 124 R CA 1.199 57.274 56.100 -0.042 0.000 0.959 124 R CB -0.180 30.108 30.300 -0.020 0.000 0.856 124 R HN 0.301 nan 8.270 nan 0.000 0.437 125 E N -0.408 119.766 120.200 -0.045 0.000 2.106 125 E HA -0.203 4.146 4.350 -0.000 0.000 0.192 125 E C 1.821 178.387 176.600 -0.057 0.000 0.984 125 E CA 1.301 57.675 56.400 -0.042 0.000 0.806 125 E CB -0.296 29.388 29.700 -0.025 0.000 0.750 125 E HN 0.458 nan 8.360 nan 0.000 0.458 126 H N 0.767 119.733 119.070 -0.173 0.000 2.326 126 H HA 0.025 4.581 4.556 -0.000 0.000 0.301 126 H C 2.199 177.385 175.328 -0.237 0.000 1.081 126 H CA 1.378 57.288 56.048 -0.231 0.000 1.334 126 H CB -0.372 29.163 29.762 -0.379 0.000 1.385 126 H HN 0.011 nan 8.280 nan 0.000 0.504 127 L N 0.440 121.456 121.223 -0.344 0.000 2.043 127 L HA -0.246 4.093 4.340 -0.000 0.000 0.212 127 L C 2.434 179.148 176.870 -0.260 0.000 1.075 127 L CA 1.894 56.545 54.840 -0.315 0.000 0.752 127 L CB -0.413 41.561 42.059 -0.142 0.000 0.891 127 L HN 0.316 nan 8.230 nan 0.000 0.432 128 K N -0.691 119.601 120.400 -0.181 0.000 2.286 128 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 128 K C 1.860 178.371 176.600 -0.150 0.000 1.045 128 K CA 1.821 58.028 56.287 -0.132 0.000 0.935 128 K CB -0.331 32.117 32.500 -0.088 0.000 0.737 128 K HN 0.522 nan 8.250 nan 0.000 0.460 129 T N -1.314 113.109 114.554 -0.219 0.000 3.086 129 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 129 T C 0.437 174.996 174.700 -0.236 0.000 1.074 129 T CA -0.483 61.504 62.100 -0.189 0.000 0.988 129 T CB 0.019 68.795 68.868 -0.155 0.000 0.988 129 T HN -0.040 nan 8.240 nan 0.000 0.530 130 L N 3.374 124.389 121.223 -0.346 0.000 2.367 130 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 130 L C -0.136 176.592 176.870 -0.238 0.000 1.129 130 L CA -0.028 54.581 54.840 -0.385 0.000 0.839 130 L CB 0.168 41.946 42.059 -0.468 0.000 1.133 130 L HN 0.535 nan 8.230 nan 0.000 0.453 131 E N 2.616 122.699 120.200 -0.196 0.000 2.449 131 E HA 0.204 4.554 4.350 -0.000 0.000 0.278 131 E C -1.506 175.055 176.600 -0.064 0.000 1.059 131 E CA -1.015 55.324 56.400 -0.103 0.000 0.854 131 E CB 0.165 29.876 29.700 0.018 0.000 1.465 131 E HN 0.463 nan 8.360 nan 0.000 0.462 132 W N 1.712 122.998 121.300 -0.023 0.000 2.347 132 W HA 0.207 4.867 4.660 -0.001 0.000 0.333 132 W C -1.871 174.664 176.519 0.028 0.000 1.383 132 W CA -0.380 56.965 57.345 -0.001 0.000 1.283 132 W CB -0.201 29.256 29.460 -0.004 0.000 1.253 132 W HN 0.302 nan 8.180 nan 0.000 0.563 133 P HA 0.046 nan 4.420 nan 0.000 0.264 133 P C -0.403 177.018 177.300 0.202 0.000 1.183 133 P CA 0.062 63.287 63.100 0.208 0.000 0.763 133 P CB 0.462 32.274 31.700 0.186 0.000 0.807 134 A N 3.337 126.242 122.820 0.141 0.000 2.454 134 A HA 0.527 4.846 4.320 -0.000 0.000 0.260 134 A C 0.912 178.554 177.584 0.096 0.000 1.106 134 A CA 0.659 52.758 52.037 0.104 0.000 0.780 134 A CB -1.049 17.996 19.000 0.075 0.000 1.044 134 A HN 0.886 nan 8.150 nan 0.000 0.498 135 G N 2.368 111.219 108.800 0.086 0.000 2.755 135 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 135 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 135 G C -0.480 174.485 174.900 0.110 0.000 1.427 135 G CA -0.063 45.087 45.100 0.082 0.000 0.873 135 G HN 0.973 nan 8.290 nan 0.000 0.580 136 E N -0.101 120.167 120.200 0.113 0.000 2.292 136 E HA 0.643 4.993 4.350 -0.000 0.000 0.258 136 E C 0.940 177.639 176.600 0.164 0.000 1.115 136 E CA 0.187 56.680 56.400 0.155 0.000 0.929 136 E CB 1.127 30.924 29.700 0.162 0.000 1.161 136 E HN 2.176 nan 8.360 nan 0.000 0.453 137 G N -0.762 108.177 108.800 0.231 0.000 2.725 137 G HA2 0.087 4.047 3.960 -0.000 0.000 0.220 137 G HA3 0.087 4.047 3.960 -0.000 0.000 0.220 137 G C 0.503 175.483 174.900 0.134 0.000 1.357 137 G CA -0.166 45.091 45.100 0.262 0.000 0.866 137 G HN 1.291 nan 8.290 nan 0.000 0.548 138 G N -2.744 106.145 108.800 0.148 0.000 2.141 138 G HA2 0.036 3.996 3.960 -0.000 0.000 0.164 138 G HA3 0.036 3.996 3.960 -0.000 0.000 0.164 138 G C 0.801 175.696 174.900 -0.008 0.000 1.009 138 G CA 0.580 45.706 45.100 0.043 0.000 0.677 138 G HN 1.366 nan 8.290 nan 0.000 0.508 139 F N 0.787 120.750 119.950 0.022 0.000 2.234 139 F HA 0.062 4.588 4.527 -0.001 0.000 0.299 139 F C 2.356 178.154 175.800 -0.003 0.000 1.087 139 F CA 1.544 59.546 58.000 0.003 0.000 1.340 139 F CB 0.014 39.005 39.000 -0.015 0.000 1.031 139 F HN 0.328 nan 8.300 nan 0.000 0.500 140 D N 0.348 120.850 120.400 0.171 0.000 2.104 140 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 140 D C 2.223 178.549 176.300 0.044 0.000 0.994 140 D CA 1.571 55.624 54.000 0.089 0.000 0.830 140 D CB -0.044 40.800 40.800 0.072 0.000 0.959 140 D HN 0.110 nan 8.370 nan 0.000 0.452 141 R N -0.005 120.509 120.500 0.022 0.000 2.073 141 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 141 R C 2.485 178.767 176.300 -0.030 0.000 1.134 141 R CA 1.264 57.357 56.100 -0.012 0.000 0.952 141 R CB -0.472 29.811 30.300 -0.029 0.000 0.850 141 R HN 0.238 nan 8.270 nan 0.000 0.433 142 A N 1.404 124.194 122.820 -0.050 0.000 1.883 142 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 142 A C 2.411 179.986 177.584 -0.015 0.000 1.186 142 A CA 1.815 53.814 52.037 -0.063 0.000 0.624 142 A CB -0.748 18.172 19.000 -0.133 0.000 0.822 142 A HN 0.415 nan 8.150 nan 0.000 0.444 143 A N -0.352 122.481 122.820 0.022 0.000 1.908 143 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 143 A C 2.264 179.855 177.584 0.012 0.000 1.181 143 A CA 1.767 53.822 52.037 0.030 0.000 0.627 143 A CB -0.449 18.579 19.000 0.048 0.000 0.818 143 A HN 0.578 nan 8.150 nan 0.000 0.445 144 R N -0.819 119.685 120.500 0.006 0.000 2.073 144 R HA 0.037 4.377 4.340 -0.000 0.000 0.229 144 R C 2.410 178.705 176.300 -0.008 0.000 1.120 144 R CA 1.087 57.186 56.100 -0.001 0.000 0.967 144 R CB -0.395 29.904 30.300 -0.003 0.000 0.862 144 R HN 0.485 nan 8.270 nan 0.000 0.436 145 A N 1.518 124.328 122.820 -0.018 0.000 2.067 145 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 145 A C 2.055 179.629 177.584 -0.017 0.000 1.158 145 A CA 0.993 53.016 52.037 -0.023 0.000 0.661 145 A CB -0.569 18.408 19.000 -0.039 0.000 0.801 145 A HN 0.477 nan 8.150 nan 0.000 0.452 146 I N -4.113 116.449 120.570 -0.014 0.000 3.419 146 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 146 I C 0.690 176.809 176.117 0.003 0.000 1.268 146 I CA -0.173 61.123 61.300 -0.007 0.000 1.414 146 I CB -0.297 37.700 38.000 -0.006 0.000 1.074 146 I HN 0.075 nan 8.210 nan 0.000 0.457 147 M N 2.493 122.095 119.600 0.003 0.000 2.252 147 M HA 0.074 4.554 4.480 -0.000 0.000 0.333 147 M C 1.255 177.560 176.300 0.008 0.000 1.111 147 M CA 0.891 56.195 55.300 0.006 0.000 1.140 147 M CB 0.830 33.432 32.600 0.004 0.000 1.538 147 M HN 0.419 nan 8.290 nan 0.000 0.448 148 T N -3.240 111.320 114.554 0.010 0.000 3.409 148 T HA 0.076 4.426 4.350 -0.000 0.000 0.188 148 T C 1.319 176.024 174.700 0.009 0.000 0.929 148 T CA 0.454 62.560 62.100 0.012 0.000 1.184 148 T CB -0.372 68.506 68.868 0.016 0.000 1.570 148 T HN 0.706 nan 8.240 nan 0.000 0.367 149 T N 0.265 114.823 114.554 0.008 0.000 3.144 149 T HA 0.254 4.603 4.350 -0.000 0.000 0.249 149 T C -0.266 174.437 174.700 0.005 0.000 1.089 149 T CA -0.346 61.758 62.100 0.006 0.000 0.989 149 T CB -1.047 67.825 68.868 0.005 0.000 0.992 149 T HN 0.361 nan 8.240 nan 0.000 0.540 150 D N 2.607 123.010 120.400 0.006 0.000 2.472 150 D HA 0.177 4.817 4.640 -0.000 0.000 0.237 150 D C 1.497 177.799 176.300 0.004 0.000 1.141 150 D CA 0.818 54.821 54.000 0.005 0.000 0.875 150 D CB 1.101 41.904 40.800 0.006 0.000 1.192 150 D HN 0.388 nan 8.370 nan 0.000 0.450 151 T N -0.986 113.570 114.554 0.003 0.000 3.037 151 T HA 0.070 4.420 4.350 -0.000 0.000 0.251 151 T C 0.589 175.290 174.700 0.003 0.000 1.079 151 T CA -0.195 61.906 62.100 0.002 0.000 1.067 151 T CB 0.093 68.962 68.868 0.002 0.000 0.948 151 T HN 0.539 nan 8.240 nan 0.000 0.496 152 R N 0.447 120.949 120.500 0.003 0.000 2.740 152 R HA 0.679 5.018 4.340 -0.000 0.000 0.273 152 R C -3.352 172.951 176.300 0.006 0.000 0.998 152 R CA -2.344 53.759 56.100 0.004 0.000 0.900 152 R CB 0.517 30.819 30.300 0.003 0.000 1.223 152 R HN -0.092 nan 8.270 nan 0.000 0.466 153 P HA 0.118 nan 4.420 nan 0.000 0.272 153 P C -1.254 176.052 177.300 0.011 0.000 1.223 153 P CA -0.351 62.755 63.100 0.011 0.000 0.784 153 P CB 0.721 32.429 31.700 0.014 0.000 0.923 154 K N 1.653 122.061 120.400 0.013 0.000 2.463 154 K HA 0.496 4.816 4.320 -0.000 0.000 0.255 154 K C -0.413 176.195 176.600 0.014 0.000 0.942 154 K CA -0.514 55.779 56.287 0.009 0.000 0.814 154 K CB 2.319 34.822 32.500 0.006 0.000 1.122 154 K HN 0.473 nan 8.250 nan 0.000 0.425 155 E N 2.455 122.659 120.200 0.008 0.000 2.372 155 E HA 0.503 4.853 4.350 -0.000 0.000 0.279 155 E C -2.052 174.538 176.600 -0.016 0.000 0.946 155 E CA -0.876 55.528 56.400 0.007 0.000 0.769 155 E CB 2.628 32.343 29.700 0.025 0.000 1.230 155 E HN 0.267 nan 8.360 nan 0.000 0.442 156 V N 3.442 123.331 119.914 -0.040 0.000 3.048 156 V HA 0.639 4.759 4.120 -0.000 0.000 0.303 156 V C -1.781 174.258 176.094 -0.092 0.000 1.214 156 V CA -0.532 61.735 62.300 -0.054 0.000 0.984 156 V CB 2.252 34.047 31.823 -0.046 0.000 1.054 156 V HN 0.700 nan 8.190 nan 0.000 0.430 157 R N 3.376 123.826 120.500 -0.084 0.000 2.538 157 R HA 0.783 5.123 4.340 -0.000 0.000 0.292 157 R C -1.909 174.343 176.300 -0.079 0.000 1.008 157 R CA -0.465 55.572 56.100 -0.106 0.000 0.896 157 R CB 2.287 32.531 30.300 -0.094 0.000 1.187 157 R HN 0.552 nan 8.270 nan 0.000 0.440 158 V N 1.481 121.344 119.914 -0.085 0.000 2.789 158 V HA 0.402 4.522 4.120 -0.000 0.000 0.311 158 V C -0.141 175.919 176.094 -0.058 0.000 1.073 158 V CA -0.836 61.427 62.300 -0.061 0.000 0.921 158 V CB 2.356 34.147 31.823 -0.054 0.000 1.009 158 V HN 0.710 nan 8.190 nan 0.000 0.426 159 S N 2.478 118.154 115.700 -0.041 0.000 2.508 159 S HA 0.778 5.248 4.470 -0.000 0.000 0.284 159 S C -0.472 174.113 174.600 -0.025 0.000 1.192 159 S CA -0.590 57.591 58.200 -0.032 0.000 1.070 159 S CB 1.506 64.692 63.200 -0.023 0.000 1.004 159 S HN 0.704 nan 8.310 nan 0.000 0.493 160 V N -0.055 119.847 119.914 -0.021 0.000 2.612 160 V HA 0.745 4.864 4.120 -0.000 0.000 0.301 160 V C 0.655 176.744 176.094 -0.008 0.000 1.059 160 V CA -0.749 61.542 62.300 -0.014 0.000 0.886 160 V CB 0.586 32.400 31.823 -0.016 0.000 1.007 160 V HN 1.140 nan 8.190 nan 0.000 0.426 161 G N 2.343 111.140 108.800 -0.006 0.000 2.341 161 G HA2 0.119 4.079 3.960 -0.000 0.000 0.292 161 G HA3 0.119 4.079 3.960 -0.000 0.000 0.292 161 G C 1.350 176.251 174.900 0.001 0.000 1.021 161 G CA 1.177 46.276 45.100 -0.002 0.000 0.905 161 G HN 2.731 nan 8.290 nan 0.000 0.508 162 G N -2.512 106.288 108.800 0.000 0.000 2.195 162 G HA2 0.186 4.146 3.960 -0.000 0.000 0.246 162 G HA3 0.186 4.146 3.960 -0.000 0.000 0.246 162 G C 0.752 175.656 174.900 0.007 0.000 0.984 162 G CA 1.216 46.318 45.100 0.003 0.000 0.633 162 G HN 2.277 nan 8.290 nan 0.000 0.525 163 A N -0.599 122.224 122.820 0.005 0.000 2.269 163 A HA 0.907 5.227 4.320 -0.000 0.000 0.327 163 A C 0.257 177.837 177.584 -0.006 0.000 1.112 163 A CA 0.641 52.684 52.037 0.010 0.000 0.865 163 A CB 1.167 20.176 19.000 0.015 0.000 1.227 163 A HN 0.728 nan 8.150 nan 0.000 0.498 164 T N 0.567 115.114 114.554 -0.011 0.000 2.887 164 T HA 0.559 4.909 4.350 -0.000 0.000 0.288 164 T C -1.160 173.491 174.700 -0.082 0.000 1.021 164 T CA -0.216 61.856 62.100 -0.047 0.000 1.000 164 T CB 1.246 70.084 68.868 -0.049 0.000 1.034 164 T HN 0.732 nan 8.240 nan 0.000 0.467 165 L N 3.322 124.474 121.223 -0.119 0.000 2.409 165 L HA 0.804 5.144 4.340 -0.000 0.000 0.272 165 L C -1.515 175.220 176.870 -0.226 0.000 0.980 165 L CA -0.563 54.180 54.840 -0.162 0.000 0.826 165 L CB 1.587 43.581 42.059 -0.108 0.000 1.268 165 L HN 0.465 nan 8.230 nan 0.000 0.407 166 V N 4.167 123.864 119.914 -0.362 0.000 2.540 166 V HA 0.910 5.030 4.120 -0.000 0.000 0.302 166 V C 0.393 176.283 176.094 -0.340 0.000 1.035 166 V CA -0.159 61.873 62.300 -0.446 0.000 0.873 166 V CB 1.586 32.864 31.823 -0.907 0.000 0.992 166 V HN 0.950 nan 8.190 nan 0.000 0.428 167 G N 4.191 112.874 108.800 -0.196 0.000 2.542 167 G HA2 0.824 4.784 3.960 -0.000 0.000 0.311 167 G HA3 0.824 4.784 3.960 -0.000 0.000 0.311 167 G C -1.069 173.812 174.900 -0.031 0.000 1.298 167 G CA -0.636 44.406 45.100 -0.096 0.000 0.973 167 G HN 0.894 nan 8.290 nan 0.000 0.487 168 I N -0.888 119.699 120.570 0.028 0.000 2.892 168 I HA 0.979 5.148 4.170 -0.000 0.000 0.306 168 I C -0.209 175.923 176.117 0.025 0.000 1.078 168 I CA -1.349 59.979 61.300 0.047 0.000 1.032 168 I CB 2.562 40.624 38.000 0.103 0.000 1.229 168 I HN 0.762 nan 8.210 nan 0.000 0.435 169 A N 3.527 126.358 122.820 0.018 0.000 2.606 169 A HA 0.861 5.180 4.320 -0.000 0.000 0.293 169 A C -1.377 176.214 177.584 0.012 0.000 1.082 169 A CA -0.610 51.434 52.037 0.011 0.000 0.685 169 A CB 2.106 21.107 19.000 0.002 0.000 1.284 169 A HN 0.880 nan 8.150 nan 0.000 0.408 170 K N 0.363 120.770 120.400 0.011 0.000 2.533 170 K HA 0.731 5.051 4.320 -0.000 0.000 0.272 170 K C -0.654 175.953 176.600 0.011 0.000 0.985 170 K CA 0.266 56.559 56.287 0.011 0.000 0.876 170 K CB 1.688 34.195 32.500 0.012 0.000 1.452 170 K HN 2.639 nan 8.250 nan 0.000 0.439 171 G N 0.671 109.477 108.800 0.010 0.000 3.220 171 G HA2 0.067 4.026 3.960 -0.000 0.000 0.636 171 G HA3 0.067 4.026 3.960 -0.000 0.000 0.636 171 G C -0.320 174.585 174.900 0.008 0.000 1.226 171 G CA -0.203 44.903 45.100 0.011 0.000 1.177 171 G HN 1.207 nan 8.290 nan 0.000 0.527 172 V N -0.020 119.898 119.914 0.007 0.000 3.330 172 V HA 0.810 4.930 4.120 -0.000 0.000 0.309 172 V C 0.897 176.994 176.094 0.004 0.000 1.481 172 V CA 0.966 63.269 62.300 0.005 0.000 1.068 172 V CB 0.513 32.339 31.823 0.004 0.000 0.935 172 V HN 1.990 nan 8.190 nan 0.000 0.453 173 G N -1.165 107.638 108.800 0.005 0.000 2.695 173 G HA2 0.523 4.483 3.960 -0.000 0.000 0.290 173 G HA3 0.523 4.483 3.960 -0.000 0.000 0.290 173 G C -0.276 174.627 174.900 0.005 0.000 1.410 173 G CA -0.730 44.372 45.100 0.004 0.000 0.844 173 G HN 0.546 nan 8.290 nan 0.000 0.478 174 M N -0.446 119.155 119.600 0.003 0.000 2.303 174 M HA -0.169 4.311 4.480 -0.000 0.000 0.189 174 M C -1.369 174.936 176.300 0.009 0.000 0.688 174 M CA 0.370 55.673 55.300 0.005 0.000 0.479 174 M CB -0.769 31.834 32.600 0.005 0.000 1.094 174 M HN 0.381 nan 8.290 nan 0.000 0.907 175 L N 1.829 123.056 121.223 0.007 0.000 2.490 175 L HA 0.472 4.812 4.340 -0.000 0.000 0.256 175 L C -0.529 176.345 176.870 0.007 0.000 1.089 175 L CA 0.130 54.975 54.840 0.008 0.000 0.916 175 L CB 1.416 43.479 42.059 0.006 0.000 1.188 175 L HN 0.384 nan 8.230 nan 0.000 0.476 176 E N 4.115 124.320 120.200 0.009 0.000 2.621 176 E HA 0.421 4.771 4.350 -0.000 0.000 0.263 176 E C -2.437 174.170 176.600 0.011 0.000 1.033 176 E CA -1.435 54.970 56.400 0.008 0.000 0.778 176 E CB 1.061 30.766 29.700 0.007 0.000 1.426 176 E HN 0.298 nan 8.360 nan 0.000 0.394 177 P HA 0.201 nan 4.420 nan 0.000 0.271 177 P C -0.999 176.307 177.300 0.009 0.000 1.216 177 P CA -0.137 62.970 63.100 0.011 0.000 0.771 177 P CB 0.666 32.368 31.700 0.003 0.000 0.864 178 D N 2.406 122.815 120.400 0.016 0.000 2.621 178 D HA 0.255 4.895 4.640 -0.000 0.000 0.274 178 D C -0.939 175.373 176.300 0.019 0.000 1.215 178 D CA -0.192 53.817 54.000 0.014 0.000 0.810 178 D CB -0.080 40.731 40.800 0.019 0.000 1.248 178 D HN 0.167 nan 8.370 nan 0.000 0.517 179 M N 1.410 121.013 119.600 0.005 0.000 2.423 179 M HA 0.840 5.320 4.480 -0.000 0.000 0.335 179 M C -0.144 176.149 176.300 -0.011 0.000 1.177 179 M CA -0.692 54.608 55.300 0.001 0.000 1.038 179 M CB 2.154 34.731 32.600 -0.039 0.000 1.641 179 M HN 0.295 nan 8.290 nan 0.000 0.455 180 A N 0.000 122.824 122.820 0.006 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.039 52.037 0.004 0.000 0.836 180 A CB 0.000 19.014 19.000 0.024 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486