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 2vg1_1_A DATA FIRST_RESID 29 DATA SEQUENCE SDLPRHIAVL CDGNRRWARS AGYDDVSYGY RMGAAKIAEM LRWCHEAGIE DATA SEQUENCE LATVYLLSTE NLQRDPDELA ALIEIITDVV EEICAPANHW SVRTVGDLGL DATA SEQUENCE IGEEPARRLR GAVESTPEVA SFHVNVAVGY GGRREIVDAV RALLSKELAN DATA SEQUENCE GATAEELVDA VTVEGISENL YTSGQPDPDL VIRTSGEQRL SGFLLWQSAY DATA SEQUENCE SEMWFTEAHW PAFRHVDFLR ALRDYSAR 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.664 174.600 0.107 0.000 1.055 29 S CA 0.000 58.245 58.200 0.075 0.000 1.107 29 S CB 0.000 63.226 63.200 0.043 0.000 0.593 30 D N 1.712 122.166 120.400 0.089 0.000 2.363 30 D HA 0.365 4.969 4.640 -0.060 0.000 0.220 30 D C 0.018 176.455 176.300 0.228 0.000 0.994 30 D CA 0.428 54.493 54.000 0.108 0.000 0.890 30 D CB 0.065 40.895 40.800 0.050 0.000 0.906 30 D HN 0.317 nan 8.370 nan 0.000 0.530 31 L N 0.675 122.008 121.223 0.183 0.000 2.322 31 L HA 0.432 4.736 4.340 -0.060 0.000 0.281 31 L C -2.519 174.366 176.870 0.025 0.000 1.014 31 L CA -2.205 52.691 54.840 0.092 0.000 0.815 31 L CB 1.674 43.762 42.059 0.048 0.000 1.247 31 L HN -0.308 nan 8.230 nan 0.000 0.421 32 P HA 0.217 nan 4.420 nan 0.000 0.268 32 P C -0.159 177.101 177.300 -0.066 0.000 1.205 32 P CA -0.026 62.878 63.100 -0.327 0.000 0.771 32 P CB 0.613 31.986 31.700 -0.545 0.000 0.858 33 R N 0.932 121.434 120.500 0.004 0.000 2.093 33 R HA -0.009 4.295 4.340 -0.060 0.000 0.224 33 R C 0.807 177.166 176.300 0.098 0.000 1.101 33 R CA 0.920 57.053 56.100 0.055 0.000 0.979 33 R CB -0.092 30.242 30.300 0.057 0.000 0.877 33 R HN 0.648 nan 8.270 nan 0.000 0.441 34 H N -0.103 118.937 119.070 -0.049 0.000 2.744 34 H HA 0.387 4.891 4.556 -0.086 0.000 0.339 34 H C -1.145 174.143 175.328 -0.066 0.000 1.004 34 H CA -0.673 55.343 56.048 -0.053 0.000 1.257 34 H CB 0.999 30.723 29.762 -0.064 0.000 1.552 34 H HN -0.082 nan 8.280 nan 0.000 0.522 35 I N 4.191 124.887 120.570 0.209 0.000 2.441 35 I HA 0.484 4.618 4.170 -0.060 0.000 0.295 35 I C -0.248 175.928 176.117 0.099 0.000 0.994 35 I CA -0.705 60.632 61.300 0.061 0.000 1.144 35 I CB 1.705 39.766 38.000 0.102 0.000 1.314 35 I HN 0.588 nan 8.210 nan 0.000 0.445 36 A N 6.207 129.022 122.820 -0.007 0.000 2.342 36 A HA 0.828 5.112 4.320 -0.060 0.000 0.323 36 A C -0.942 176.742 177.584 0.166 0.000 1.125 36 A CA -0.499 51.595 52.037 0.094 0.000 0.785 36 A CB 1.550 20.518 19.000 -0.053 0.000 1.221 36 A HN 0.434 nan 8.150 nan 0.000 0.463 37 V N 2.981 122.981 119.914 0.144 0.000 2.483 37 V HA 0.371 4.455 4.120 -0.060 0.000 0.297 37 V C -0.957 174.969 176.094 -0.280 0.000 1.027 37 V CA -0.321 61.931 62.300 -0.079 0.000 0.855 37 V CB 1.278 32.956 31.823 -0.242 0.000 0.995 37 V HN 0.728 nan 8.190 nan 0.000 0.424 38 L N 4.495 125.562 121.223 -0.260 0.000 2.257 38 L HA 0.405 4.709 4.340 -0.060 0.000 0.290 38 L C 0.121 176.779 176.870 -0.353 0.000 1.044 38 L CA 0.144 54.779 54.840 -0.343 0.000 0.810 38 L CB 1.076 43.050 42.059 -0.142 0.000 1.193 38 L HN 0.690 nan 8.230 nan 0.000 0.425 39 C N 1.857 120.844 119.300 -0.522 0.000 2.560 39 C HA 0.291 4.715 4.460 -0.060 0.000 0.506 39 C C 0.489 175.361 174.990 -0.198 0.000 1.116 39 C CA -1.044 57.566 59.018 -0.679 0.000 1.425 39 C CB -1.803 25.212 27.740 -1.209 0.000 1.543 39 C HN 0.721 nan 8.230 nan 0.000 0.586 40 D N 0.025 120.421 120.400 -0.005 0.000 2.329 40 D HA 0.507 5.111 4.640 -0.060 0.000 0.246 40 D C 1.193 177.611 176.300 0.197 0.000 1.111 40 D CA 1.293 55.340 54.000 0.078 0.000 0.941 40 D CB 0.737 41.599 40.800 0.103 0.000 1.169 40 D HN 0.586 nan 8.370 nan 0.000 0.441 41 G N 0.771 109.646 108.800 0.125 0.000 2.163 41 G HA2 -0.275 3.649 3.960 -0.060 0.000 0.213 41 G HA3 -0.275 3.649 3.960 -0.060 0.000 0.213 41 G C 1.070 175.952 174.900 -0.029 0.000 0.991 41 G CA -0.067 45.080 45.100 0.077 0.000 0.653 41 G HN 0.450 nan 8.290 nan 0.000 0.518 42 N N 0.412 119.082 118.700 -0.049 0.000 2.069 42 N HA -0.085 4.619 4.740 -0.060 0.000 0.191 42 N C 2.317 177.696 175.510 -0.220 0.000 1.031 42 N CA 1.563 54.489 53.050 -0.207 0.000 0.852 42 N CB -0.225 37.921 38.487 -0.570 0.000 1.018 42 N HN 0.569 nan 8.380 nan 0.000 0.423 43 R N 0.853 121.200 120.500 -0.255 0.000 2.073 43 R HA 0.093 4.397 4.340 -0.060 0.000 0.229 43 R C 2.371 178.634 176.300 -0.061 0.000 1.120 43 R CA 0.634 56.654 56.100 -0.132 0.000 0.967 43 R CB -0.121 30.141 30.300 -0.063 0.000 0.862 43 R HN 0.196 nan 8.270 nan 0.000 0.436 44 R N -0.284 120.132 120.500 -0.140 0.000 2.091 44 R HA -0.200 4.104 4.340 -0.060 0.000 0.238 44 R C 1.933 178.122 176.300 -0.185 0.000 1.136 44 R CA 1.782 57.748 56.100 -0.223 0.000 0.959 44 R CB -0.333 29.696 30.300 -0.450 0.000 0.856 44 R HN 0.339 nan 8.270 nan 0.000 0.437 45 W N 1.112 122.197 121.300 -0.358 0.000 2.335 45 W HA -0.225 4.409 4.660 -0.043 0.000 0.311 45 W C 2.230 178.756 176.519 0.011 0.000 1.213 45 W CA 1.961 59.261 57.345 -0.074 0.000 1.274 45 W CB -0.289 29.185 29.460 0.023 0.000 1.148 45 W HN 0.109 nan 8.180 nan 0.000 0.498 46 A N 0.800 123.802 122.820 0.305 0.000 1.877 46 A HA -0.203 4.081 4.320 -0.060 0.000 0.216 46 A C 2.085 179.646 177.584 -0.039 0.000 1.186 46 A CA 1.773 53.950 52.037 0.233 0.000 0.620 46 A CB -0.763 18.427 19.000 0.317 0.000 0.822 46 A HN 0.259 nan 8.150 nan 0.000 0.443 47 R N -0.278 120.192 120.500 -0.051 0.000 2.073 47 R HA -0.096 4.208 4.340 -0.060 0.000 0.234 47 R C 2.569 178.762 176.300 -0.177 0.000 1.134 47 R CA 1.491 57.530 56.100 -0.100 0.000 0.952 47 R CB -1.423 28.841 30.300 -0.060 0.000 0.850 47 R HN 0.568 nan 8.270 nan 0.000 0.433 48 S N 0.643 116.234 115.700 -0.181 0.000 2.383 48 S HA -0.113 4.321 4.470 -0.060 0.000 0.229 48 S C 1.815 176.209 174.600 -0.343 0.000 1.030 48 S CA 1.312 59.392 58.200 -0.201 0.000 1.002 48 S CB -0.076 63.053 63.200 -0.118 0.000 0.829 48 S HN 0.456 nan 8.310 nan 0.000 0.467 49 A N -0.445 122.047 122.820 -0.548 0.000 2.208 49 A HA 0.474 4.758 4.320 -0.060 0.000 0.209 49 A C 1.650 178.727 177.584 -0.846 0.000 1.161 49 A CA 0.954 52.537 52.037 -0.756 0.000 0.782 49 A CB -0.972 17.383 19.000 -1.076 0.000 0.816 49 A HN 1.384 nan 8.150 nan 0.000 0.477 50 G N -2.280 106.162 108.800 -0.597 0.000 2.132 50 G HA2 -0.260 3.664 3.960 -0.060 0.000 0.234 50 G HA3 -0.260 3.664 3.960 -0.060 0.000 0.234 50 G C -0.183 174.432 174.900 -0.475 0.000 0.989 50 G CA 0.216 45.035 45.100 -0.469 0.000 0.676 50 G HN 0.388 nan 8.290 nan 0.000 0.522 51 Y N 0.216 120.366 120.300 -0.250 0.000 2.304 51 Y HA 0.494 5.008 4.550 -0.060 0.000 0.328 51 Y C 1.294 177.061 175.900 -0.222 0.000 1.123 51 Y CA -0.673 57.226 58.100 -0.336 0.000 1.218 51 Y CB 1.158 39.329 38.460 -0.481 0.000 1.207 51 Y HN 0.110 nan 8.280 nan 0.000 0.495 52 D N 0.077 120.451 120.400 -0.043 0.000 2.305 52 D HA -0.102 4.502 4.640 -0.060 0.000 0.206 52 D C -0.354 175.958 176.300 0.019 0.000 0.974 52 D CA 0.641 54.631 54.000 -0.017 0.000 0.871 52 D CB 0.212 41.002 40.800 -0.017 0.000 0.947 52 D HN 0.476 nan 8.370 nan 0.000 0.516 53 D N -0.084 120.324 120.400 0.013 0.000 2.373 53 D HA 0.004 4.608 4.640 -0.060 0.000 0.227 53 D C 1.611 178.027 176.300 0.193 0.000 1.091 53 D CA -0.350 53.722 54.000 0.120 0.000 0.840 53 D CB 1.645 42.572 40.800 0.213 0.000 1.060 53 D HN -0.008 nan 8.370 nan 0.000 0.502 54 V N 2.246 122.268 119.914 0.179 0.000 3.078 54 V HA -0.136 3.948 4.120 -0.060 0.000 0.265 54 V C 1.906 178.149 176.094 0.249 0.000 1.122 54 V CA 1.628 64.037 62.300 0.180 0.000 1.141 54 V CB -1.019 30.882 31.823 0.130 0.000 0.735 54 V HN 0.523 nan 8.190 nan 0.000 0.498 55 S N -0.531 115.359 115.700 0.317 0.000 2.440 55 S HA -0.230 4.204 4.470 -0.060 0.000 0.238 55 S C 1.795 176.545 174.600 0.249 0.000 1.010 55 S CA 1.468 59.860 58.200 0.321 0.000 0.972 55 S CB -0.990 62.334 63.200 0.207 0.000 0.774 55 S HN 0.628 nan 8.310 nan 0.000 0.501 56 Y N 2.597 122.931 120.300 0.058 0.000 2.207 56 Y HA 0.066 4.580 4.550 -0.061 0.000 0.287 56 Y C 2.859 178.845 175.900 0.142 0.000 1.156 56 Y CA 0.635 58.735 58.100 -0.000 0.000 1.182 56 Y CB -1.188 37.116 38.460 -0.260 0.000 0.979 56 Y HN 0.416 nan 8.280 nan 0.000 0.521 57 G N -1.557 107.452 108.800 0.348 0.000 2.404 57 G HA2 -0.266 3.658 3.960 -0.060 0.000 0.215 57 G HA3 -0.266 3.658 3.960 -0.060 0.000 0.215 57 G C 1.402 176.241 174.900 -0.101 0.000 1.174 57 G CA 0.786 45.990 45.100 0.174 0.000 0.780 57 G HN 0.444 nan 8.290 nan 0.000 0.537 58 Y N 0.650 121.006 120.300 0.093 0.000 2.224 58 Y HA -0.059 4.449 4.550 -0.070 0.000 0.289 58 Y C 3.145 179.045 175.900 -0.000 0.000 1.146 58 Y CA 0.965 59.088 58.100 0.039 0.000 1.182 58 Y CB 0.055 38.535 38.460 0.033 0.000 0.983 58 Y HN -0.032 nan 8.280 nan 0.000 0.524 59 R N -0.448 120.120 120.500 0.113 0.000 2.081 59 R HA -0.184 4.120 4.340 -0.060 0.000 0.235 59 R C 2.203 178.479 176.300 -0.040 0.000 1.131 59 R CA 1.467 57.575 56.100 0.014 0.000 0.960 59 R CB -0.750 29.514 30.300 -0.060 0.000 0.856 59 R HN 0.390 nan 8.270 nan 0.000 0.436 60 M N 0.129 119.659 119.600 -0.118 0.000 2.200 60 M HA 0.021 4.465 4.480 -0.060 0.000 0.265 60 M C 1.976 178.138 176.300 -0.230 0.000 1.066 60 M CA 1.759 56.907 55.300 -0.252 0.000 1.127 60 M CB -0.788 31.453 32.600 -0.598 0.000 1.379 60 M HN 0.127 nan 8.290 nan 0.000 0.420 61 G N -0.571 108.151 108.800 -0.131 0.000 2.442 61 G HA2 -0.156 3.768 3.960 -0.060 0.000 0.219 61 G HA3 -0.156 3.768 3.960 -0.060 0.000 0.219 61 G C 1.564 176.618 174.900 0.257 0.000 1.141 61 G CA 1.056 46.249 45.100 0.155 0.000 0.763 61 G HN 0.667 nan 8.290 nan 0.000 0.554 62 A N 1.214 124.113 122.820 0.132 0.000 1.902 62 A HA 0.245 4.529 4.320 -0.060 0.000 0.217 62 A C 2.839 180.457 177.584 0.056 0.000 1.181 62 A CA 2.294 54.391 52.037 0.099 0.000 0.623 62 A CB -0.836 18.196 19.000 0.054 0.000 0.818 62 A HN 0.820 nan 8.150 nan 0.000 0.443 63 A N -0.357 122.461 122.820 -0.002 0.000 1.908 63 A HA -0.162 4.122 4.320 -0.060 0.000 0.218 63 A C 2.064 179.607 177.584 -0.068 0.000 1.181 63 A CA 1.848 53.861 52.037 -0.040 0.000 0.627 63 A CB -0.342 18.621 19.000 -0.063 0.000 0.818 63 A HN 0.351 nan 8.150 nan 0.000 0.445 64 K N -0.249 120.093 120.400 -0.096 0.000 2.148 64 K HA 0.036 4.320 4.320 -0.060 0.000 0.204 64 K C 1.784 178.405 176.600 0.034 0.000 1.050 64 K CA 0.920 57.087 56.287 -0.199 0.000 0.942 64 K CB -0.543 31.587 32.500 -0.616 0.000 0.724 64 K HN 0.625 nan 8.250 nan 0.000 0.446 65 I N 1.091 121.836 120.570 0.292 0.000 2.179 65 I HA -0.296 3.838 4.170 -0.060 0.000 0.242 65 I C 2.424 178.574 176.117 0.054 0.000 1.088 65 I CA 1.269 62.721 61.300 0.254 0.000 1.357 65 I CB -0.410 37.694 38.000 0.172 0.000 1.051 65 I HN 0.051 nan 8.210 nan 0.000 0.409 66 A N 0.432 123.263 122.820 0.017 0.000 1.883 66 A HA -0.254 4.030 4.320 -0.060 0.000 0.217 66 A C 2.205 179.707 177.584 -0.138 0.000 1.186 66 A CA 1.912 53.951 52.037 0.004 0.000 0.624 66 A CB -0.644 18.354 19.000 -0.003 0.000 0.822 66 A HN 0.470 nan 8.150 nan 0.000 0.444 67 E N -1.372 118.632 120.200 -0.327 0.000 2.051 67 E HA -0.231 4.083 4.350 -0.060 0.000 0.192 67 E C 2.016 177.774 176.600 -1.403 0.000 0.991 67 E CA 1.514 57.464 56.400 -0.750 0.000 0.799 67 E CB -0.289 28.973 29.700 -0.730 0.000 0.748 67 E HN 0.620 nan 8.360 nan 0.000 0.449 68 M N 1.065 120.014 119.600 -1.085 0.000 2.108 68 M HA -0.166 4.278 4.480 -0.060 0.000 0.261 68 M C 1.890 177.951 176.300 -0.399 0.000 1.066 68 M CA 1.592 56.445 55.300 -0.745 0.000 1.107 68 M CB -0.235 32.353 32.600 -0.019 0.000 1.356 68 M HN 0.046 nan 8.290 nan 0.000 0.406 69 L N -0.892 120.199 121.223 -0.220 0.000 2.083 69 L HA -0.190 4.114 4.340 -0.060 0.000 0.209 69 L C 2.556 179.279 176.870 -0.245 0.000 1.083 69 L CA 1.326 56.087 54.840 -0.130 0.000 0.752 69 L CB -0.661 41.377 42.059 -0.034 0.000 0.899 69 L HN 0.294 nan 8.230 nan 0.000 0.433 70 R N -0.741 119.691 120.500 -0.113 0.000 2.091 70 R HA -0.184 4.120 4.340 -0.060 0.000 0.238 70 R C 2.184 178.450 176.300 -0.057 0.000 1.136 70 R CA 1.732 57.834 56.100 0.003 0.000 0.959 70 R CB -0.330 29.980 30.300 0.017 0.000 0.856 70 R HN 0.359 nan 8.270 nan 0.000 0.437 71 W N 0.181 121.352 121.300 -0.214 0.000 2.335 71 W HA -0.171 4.464 4.660 -0.042 0.000 0.311 71 W C 2.331 178.648 176.519 -0.336 0.000 1.213 71 W CA -0.165 56.967 57.345 -0.355 0.000 1.274 71 W CB -1.506 27.496 29.460 -0.762 0.000 1.148 71 W HN 0.143 nan 8.180 nan 0.000 0.498 72 C N -1.481 117.727 119.300 -0.153 0.000 2.432 72 C HA -0.217 4.207 4.460 -0.060 0.000 0.277 72 C C 2.648 177.506 174.990 -0.219 0.000 1.249 72 C CA 1.447 60.476 59.018 0.019 0.000 1.725 72 C CB -1.758 26.061 27.740 0.131 0.000 2.028 72 C HN 0.436 nan 8.230 nan 0.000 0.477 73 H N 0.656 119.187 119.070 -0.899 0.000 2.319 73 H HA -0.156 4.364 4.556 -0.060 0.000 0.299 73 H C 2.109 177.242 175.328 -0.325 0.000 1.092 73 H CA 1.774 57.187 56.048 -1.059 0.000 1.302 73 H CB -0.031 29.068 29.762 -1.106 0.000 1.373 73 H HN 0.566 nan 8.280 nan 0.000 0.497 74 E N 0.081 120.138 120.200 -0.239 0.000 2.152 74 E HA -0.056 4.258 4.350 -0.060 0.000 0.192 74 E C 2.190 178.771 176.600 -0.031 0.000 0.983 74 E CA 0.542 56.833 56.400 -0.180 0.000 0.818 74 E CB 0.074 29.731 29.700 -0.071 0.000 0.758 74 E HN 0.512 nan 8.360 nan 0.000 0.467 75 A N 0.324 123.188 122.820 0.074 0.000 2.168 75 A HA 0.130 4.414 4.320 -0.060 0.000 0.215 75 A C 1.791 179.429 177.584 0.091 0.000 1.152 75 A CA 1.010 53.131 52.037 0.140 0.000 0.716 75 A CB -0.395 18.791 19.000 0.310 0.000 0.794 75 A HN 0.348 nan 8.150 nan 0.000 0.465 76 G N -1.114 107.725 108.800 0.065 0.000 2.131 76 G HA2 -0.192 3.732 3.960 -0.060 0.000 0.223 76 G HA3 -0.192 3.732 3.960 -0.060 0.000 0.223 76 G C 0.076 175.056 174.900 0.134 0.000 0.990 76 G CA 0.051 45.206 45.100 0.091 0.000 0.671 76 G HN 0.453 nan 8.290 nan 0.000 0.521 77 I N 0.801 121.469 120.570 0.164 0.000 2.556 77 I HA 0.127 4.261 4.170 -0.060 0.000 0.284 77 I C 1.563 177.876 176.117 0.326 0.000 1.114 77 I CA 0.031 61.461 61.300 0.217 0.000 1.418 77 I CB 0.758 38.917 38.000 0.266 0.000 1.394 77 I HN 0.225 nan 8.210 nan 0.000 0.552 78 E N 4.369 124.702 120.200 0.221 0.000 2.122 78 E HA 0.011 4.325 4.350 -0.060 0.000 0.190 78 E C -0.228 176.406 176.600 0.057 0.000 0.977 78 E CA 0.740 57.254 56.400 0.189 0.000 0.820 78 E CB 0.370 30.112 29.700 0.070 0.000 0.770 78 E HN 0.351 nan 8.360 nan 0.000 0.462 79 L N -0.325 120.871 121.223 -0.046 0.000 2.464 79 L HA 0.568 4.872 4.340 -0.060 0.000 0.266 79 L C -1.918 174.848 176.870 -0.174 0.000 0.965 79 L CA -0.700 53.954 54.840 -0.310 0.000 0.833 79 L CB 2.041 43.803 42.059 -0.495 0.000 1.296 79 L HN -0.133 nan 8.230 nan 0.000 0.405 80 A N 2.616 125.266 122.820 -0.282 0.000 2.356 80 A HA 0.838 5.122 4.320 -0.060 0.000 0.310 80 A C -0.744 176.805 177.584 -0.059 0.000 1.075 80 A CA -0.441 51.577 52.037 -0.032 0.000 0.746 80 A CB 1.278 20.311 19.000 0.056 0.000 1.221 80 A HN 0.652 nan 8.150 nan 0.000 0.443 81 T N 2.236 116.856 114.554 0.110 0.000 2.779 81 T HA 0.559 4.873 4.350 -0.060 0.000 0.280 81 T C -0.118 174.658 174.700 0.127 0.000 0.987 81 T CA -0.359 61.803 62.100 0.103 0.000 0.966 81 T CB 0.997 69.967 68.868 0.170 0.000 0.933 81 T HN 1.217 nan 8.240 nan 0.000 0.442 82 V N 1.814 121.757 119.914 0.048 0.000 2.495 82 V HA 0.503 4.587 4.120 -0.060 0.000 0.298 82 V C -0.728 175.349 176.094 -0.029 0.000 1.031 82 V CA -1.177 61.099 62.300 -0.040 0.000 0.871 82 V CB 1.215 32.978 31.823 -0.099 0.000 0.988 82 V HN 0.934 nan 8.190 nan 0.000 0.432 83 Y N 4.684 124.750 120.300 -0.391 0.000 2.600 83 Y HA 0.408 4.887 4.550 -0.118 0.000 0.351 83 Y C 0.833 176.530 175.900 -0.339 0.000 1.042 83 Y CA -0.763 57.038 58.100 -0.498 0.000 1.333 83 Y CB 1.017 38.829 38.460 -1.081 0.000 1.172 83 Y HN 0.764 nan 8.280 nan 0.000 0.517 84 L N 5.319 126.550 121.223 0.014 0.000 2.253 84 L HA 0.098 4.402 4.340 -0.060 0.000 0.205 84 L C -0.648 176.140 176.870 -0.137 0.000 1.078 84 L CA 0.379 55.165 54.840 -0.091 0.000 0.805 84 L CB 0.303 42.331 42.059 -0.051 0.000 0.963 84 L HN 0.440 nan 8.230 nan 0.000 0.459 85 L N 0.082 121.266 121.223 -0.065 0.000 2.580 85 L HA 0.298 4.602 4.340 -0.060 0.000 0.266 85 L C -0.128 176.756 176.870 0.025 0.000 0.955 85 L CA -0.256 54.527 54.840 -0.094 0.000 0.886 85 L CB 1.763 43.791 42.059 -0.051 0.000 1.263 85 L HN 0.035 nan 8.230 nan 0.000 0.406 86 S N 0.965 116.593 115.700 -0.120 0.000 2.652 86 S HA 0.390 4.824 4.470 -0.060 0.000 0.270 86 S C 1.273 175.924 174.600 0.084 0.000 1.243 86 S CA 0.168 58.419 58.200 0.085 0.000 0.999 86 S CB 1.206 64.361 63.200 -0.075 0.000 0.973 86 S HN 0.819 nan 8.310 nan 0.000 0.544 87 T N -0.894 113.738 114.554 0.129 0.000 2.833 87 T HA -0.115 4.199 4.350 -0.060 0.000 0.269 87 T C 1.214 175.937 174.700 0.039 0.000 1.054 87 T CA 1.463 63.603 62.100 0.068 0.000 1.135 87 T CB -0.761 68.142 68.868 0.058 0.000 0.869 87 T HN 0.689 nan 8.240 nan 0.000 0.466 88 E N 2.000 122.225 120.200 0.042 0.000 2.085 88 E HA -0.091 4.223 4.350 -0.060 0.000 0.194 88 E C 2.161 178.760 176.600 -0.001 0.000 0.994 88 E CA 1.506 57.918 56.400 0.021 0.000 0.801 88 E CB -0.570 29.143 29.700 0.022 0.000 0.743 88 E HN 0.735 nan 8.360 nan 0.000 0.453 89 N N 0.061 118.745 118.700 -0.026 0.000 2.289 89 N HA -0.113 4.591 4.740 -0.060 0.000 0.184 89 N C 1.318 176.807 175.510 -0.035 0.000 1.016 89 N CA 0.483 53.505 53.050 -0.045 0.000 0.872 89 N CB -0.093 38.337 38.487 -0.095 0.000 0.973 89 N HN 0.091 nan 8.380 nan 0.000 0.433 90 L N 0.739 121.950 121.223 -0.020 0.000 2.551 90 L HA -0.060 4.244 4.340 -0.060 0.000 0.228 90 L C 1.583 178.448 176.870 -0.008 0.000 1.153 90 L CA 0.485 55.316 54.840 -0.016 0.000 0.851 90 L CB -0.011 42.046 42.059 -0.004 0.000 0.959 90 L HN 0.175 nan 8.230 nan 0.000 0.451 91 Q N -0.199 119.599 119.800 -0.003 0.000 2.365 91 Q HA 0.079 4.383 4.340 -0.060 0.000 0.203 91 Q C 0.614 176.616 176.000 0.003 0.000 0.929 91 Q CA 0.178 55.983 55.803 0.003 0.000 0.948 91 Q CB 0.135 28.878 28.738 0.008 0.000 1.043 91 Q HN 0.409 nan 8.270 nan 0.000 0.505 92 R N 1.143 121.642 120.500 -0.002 0.000 2.577 92 R HA 0.043 4.347 4.340 -0.060 0.000 0.269 92 R C -0.400 175.902 176.300 0.004 0.000 1.084 92 R CA -0.464 55.638 56.100 0.004 0.000 1.163 92 R CB 0.467 30.766 30.300 -0.002 0.000 1.100 92 R HN -0.071 nan 8.270 nan 0.000 0.547 93 D N 2.345 122.752 120.400 0.012 0.000 2.772 93 D HA -0.084 4.520 4.640 -0.060 0.000 0.227 93 D C -1.620 174.684 176.300 0.006 0.000 1.114 93 D CA -0.618 53.389 54.000 0.013 0.000 0.832 93 D CB 0.963 41.776 40.800 0.022 0.000 1.154 93 D HN 0.255 nan 8.370 nan 0.000 0.514 94 P HA -0.183 nan 4.420 nan 0.000 0.216 94 P C 0.640 177.939 177.300 -0.002 0.000 1.157 94 P CA 1.206 64.305 63.100 -0.001 0.000 0.880 94 P CB 0.166 31.867 31.700 0.001 0.000 0.791 95 D N -1.210 119.193 120.400 0.006 0.000 2.123 95 D HA -0.138 4.466 4.640 -0.060 0.000 0.200 95 D C 1.977 178.283 176.300 0.011 0.000 0.976 95 D CA 0.939 54.944 54.000 0.009 0.000 0.831 95 D CB -0.648 40.161 40.800 0.016 0.000 0.974 95 D HN 0.293 nan 8.370 nan 0.000 0.469 96 E N 0.065 120.276 120.200 0.018 0.000 2.106 96 E HA -0.154 4.160 4.350 -0.060 0.000 0.192 96 E C 2.071 178.660 176.600 -0.018 0.000 0.984 96 E CA 0.373 56.787 56.400 0.024 0.000 0.806 96 E CB -0.018 29.712 29.700 0.051 0.000 0.750 96 E HN 0.078 nan 8.360 nan 0.000 0.458 97 L N 0.925 122.131 121.223 -0.029 0.000 2.083 97 L HA -0.108 4.196 4.340 -0.060 0.000 0.209 97 L C 2.227 179.059 176.870 -0.064 0.000 1.083 97 L CA 2.126 56.930 54.840 -0.061 0.000 0.752 97 L CB -0.743 41.291 42.059 -0.042 0.000 0.899 97 L HN 0.113 nan 8.230 nan 0.000 0.433 98 A N -0.437 122.361 122.820 -0.037 0.000 1.877 98 A HA -0.117 4.167 4.320 -0.060 0.000 0.216 98 A C 2.465 180.025 177.584 -0.039 0.000 1.186 98 A CA 1.943 53.960 52.037 -0.033 0.000 0.620 98 A CB -1.240 17.749 19.000 -0.017 0.000 0.822 98 A HN 0.565 nan 8.150 nan 0.000 0.443 99 A N -0.608 122.194 122.820 -0.030 0.000 1.902 99 A HA -0.035 4.249 4.320 -0.060 0.000 0.217 99 A C 2.127 179.674 177.584 -0.062 0.000 1.181 99 A CA 1.766 53.788 52.037 -0.025 0.000 0.623 99 A CB -0.620 18.385 19.000 0.009 0.000 0.818 99 A HN 0.725 nan 8.150 nan 0.000 0.443 100 L N 0.001 121.150 121.223 -0.124 0.000 2.046 100 L HA -0.105 4.199 4.340 -0.060 0.000 0.208 100 L C 2.180 178.943 176.870 -0.180 0.000 1.077 100 L CA 1.783 56.470 54.840 -0.256 0.000 0.747 100 L CB -0.497 41.309 42.059 -0.422 0.000 0.896 100 L HN 0.433 nan 8.230 nan 0.000 0.432 101 I N -0.647 119.847 120.570 -0.126 0.000 2.315 101 I HA -0.201 3.933 4.170 -0.060 0.000 0.248 101 I C 2.359 178.437 176.117 -0.065 0.000 1.117 101 I CA 0.749 61.995 61.300 -0.090 0.000 1.404 101 I CB -0.346 37.614 38.000 -0.066 0.000 1.071 101 I HN 0.303 nan 8.210 nan 0.000 0.419 102 E N 0.850 121.017 120.200 -0.055 0.000 2.077 102 E HA -0.185 4.129 4.350 -0.060 0.000 0.193 102 E C 2.274 178.850 176.600 -0.039 0.000 0.989 102 E CA 1.311 57.687 56.400 -0.040 0.000 0.800 102 E CB -0.242 29.440 29.700 -0.031 0.000 0.746 102 E HN 0.524 nan 8.360 nan 0.000 0.452 103 I N 0.833 121.377 120.570 -0.044 0.000 2.226 103 I HA -0.268 3.866 4.170 -0.060 0.000 0.245 103 I C 2.450 178.548 176.117 -0.031 0.000 1.100 103 I CA 0.929 62.211 61.300 -0.030 0.000 1.374 103 I CB -0.244 37.748 38.000 -0.013 0.000 1.057 103 I HN 0.033 nan 8.210 nan 0.000 0.413 104 I N 0.560 121.098 120.570 -0.054 0.000 2.226 104 I HA -0.310 3.824 4.170 -0.060 0.000 0.245 104 I C 2.794 178.892 176.117 -0.032 0.000 1.100 104 I CA 2.039 63.311 61.300 -0.048 0.000 1.374 104 I CB -0.624 37.334 38.000 -0.070 0.000 1.057 104 I HN 0.424 nan 8.210 nan 0.000 0.413 105 T N -2.065 112.469 114.554 -0.034 0.000 2.746 105 T HA -0.196 4.118 4.350 -0.060 0.000 0.267 105 T C 1.568 176.255 174.700 -0.022 0.000 1.039 105 T CA 1.523 63.607 62.100 -0.027 0.000 1.142 105 T CB -0.451 68.400 68.868 -0.028 0.000 0.866 105 T HN 0.206 nan 8.240 nan 0.000 0.444 106 D N 1.128 121.515 120.400 -0.022 0.000 2.117 106 D HA -0.038 4.566 4.640 -0.060 0.000 0.197 106 D C 2.375 178.667 176.300 -0.012 0.000 0.987 106 D CA 0.810 54.799 54.000 -0.019 0.000 0.829 106 D CB -0.618 40.170 40.800 -0.020 0.000 0.961 106 D HN 0.316 nan 8.370 nan 0.000 0.460 107 V N 0.739 120.649 119.914 -0.006 0.000 2.287 107 V HA -0.234 3.850 4.120 -0.060 0.000 0.248 107 V C 2.655 178.757 176.094 0.014 0.000 1.053 107 V CA 1.239 63.545 62.300 0.009 0.000 1.027 107 V CB -0.488 31.342 31.823 0.013 0.000 0.646 107 V HN 0.067 nan 8.190 nan 0.000 0.447 108 V N -0.364 119.551 119.914 0.003 0.000 2.358 108 V HA -0.239 3.845 4.120 -0.060 0.000 0.246 108 V C 2.383 178.477 176.094 -0.000 0.000 1.047 108 V CA 1.977 64.280 62.300 0.005 0.000 1.035 108 V CB -0.690 31.129 31.823 -0.008 0.000 0.658 108 V HN 0.614 nan 8.190 nan 0.000 0.452 109 E N -0.080 120.112 120.200 -0.012 0.000 2.085 109 E HA -0.298 4.016 4.350 -0.060 0.000 0.194 109 E C 2.242 178.824 176.600 -0.030 0.000 0.994 109 E CA 1.559 57.946 56.400 -0.023 0.000 0.801 109 E CB -0.111 29.573 29.700 -0.026 0.000 0.743 109 E HN 0.686 nan 8.360 nan 0.000 0.453 110 E N 0.756 120.942 120.200 -0.023 0.000 2.077 110 E HA -0.186 4.128 4.350 -0.060 0.000 0.193 110 E C 2.061 178.637 176.600 -0.039 0.000 0.989 110 E CA 0.848 57.227 56.400 -0.035 0.000 0.800 110 E CB -0.014 29.676 29.700 -0.017 0.000 0.746 110 E HN 0.210 nan 8.360 nan 0.000 0.452 111 I N 0.300 120.889 120.570 0.031 0.000 2.264 111 I HA -0.310 3.824 4.170 -0.060 0.000 0.248 111 I C 1.952 178.095 176.117 0.044 0.000 1.111 111 I CA 0.651 62.030 61.300 0.132 0.000 1.382 111 I CB -0.108 38.009 38.000 0.194 0.000 1.060 111 I HN 0.307 nan 8.210 nan 0.000 0.418 112 C N 1.399 120.694 119.300 -0.008 0.000 2.576 112 C HA 0.374 4.798 4.460 -0.060 0.000 0.267 112 C C 1.528 176.456 174.990 -0.104 0.000 1.364 112 C CA -0.991 58.001 59.018 -0.044 0.000 1.723 112 C CB -2.009 25.712 27.740 -0.032 0.000 1.778 112 C HN 0.400 nan 8.230 nan 0.000 0.572 113 A N 2.302 125.035 122.820 -0.145 0.000 2.567 113 A HA 0.219 4.503 4.320 -0.060 0.000 0.240 113 A C -0.707 176.771 177.584 -0.176 0.000 1.053 113 A CA -0.298 51.647 52.037 -0.155 0.000 0.755 113 A CB 0.006 18.900 19.000 -0.177 0.000 0.978 113 A HN 0.327 nan 8.150 nan 0.000 0.507 114 P HA -0.200 nan 4.420 nan 0.000 0.216 114 P C 1.575 178.818 177.300 -0.095 0.000 1.150 114 P CA 2.141 65.186 63.100 -0.092 0.000 0.843 114 P CB 0.140 31.806 31.700 -0.057 0.000 0.787 115 A N -0.563 122.183 122.820 -0.123 0.000 2.019 115 A HA -0.200 4.084 4.320 -0.060 0.000 0.219 115 A C 2.042 179.520 177.584 -0.177 0.000 1.164 115 A CA 1.588 53.556 52.037 -0.116 0.000 0.644 115 A CB -1.170 17.762 19.000 -0.112 0.000 0.805 115 A HN 0.141 nan 8.150 nan 0.000 0.449 116 N N -0.957 117.525 118.700 -0.363 0.000 2.270 116 N HA -0.130 4.574 4.740 -0.060 0.000 0.181 116 N C 0.588 175.862 175.510 -0.393 0.000 1.016 116 N CA 1.138 53.757 53.050 -0.719 0.000 0.870 116 N CB -0.466 37.089 38.487 -1.555 0.000 0.979 116 N HN 0.650 nan 8.380 nan 0.000 0.431 117 H N -1.029 117.878 119.070 -0.270 0.000 2.655 117 H HA -0.159 4.362 4.556 -0.059 0.000 0.313 117 H C -0.963 174.412 175.328 0.078 0.000 1.141 117 H CA 0.381 56.385 56.048 -0.074 0.000 1.138 117 H CB -1.318 28.436 29.762 -0.015 0.000 1.446 117 H HN 0.183 nan 8.280 nan 0.000 0.415 118 W N 0.529 121.755 121.300 -0.123 0.000 2.376 118 W HA 0.415 5.043 4.660 -0.053 0.000 0.322 118 W C 0.684 177.021 176.519 -0.302 0.000 1.160 118 W CA -0.712 56.525 57.345 -0.180 0.000 1.218 118 W CB 1.022 30.434 29.460 -0.078 0.000 1.205 118 W HN 0.154 nan 8.180 nan 0.000 0.559 119 S N 2.104 117.674 115.700 -0.217 0.000 2.452 119 S HA 0.582 5.016 4.470 -0.060 0.000 0.284 119 S C -0.777 173.718 174.600 -0.177 0.000 1.171 119 S CA -0.392 57.637 58.200 -0.285 0.000 1.064 119 S CB 0.133 63.005 63.200 -0.547 0.000 0.967 119 S HN 0.199 nan 8.310 nan 0.000 0.484 120 V N 6.123 125.983 119.914 -0.089 0.000 2.628 120 V HA 0.655 4.739 4.120 -0.060 0.000 0.306 120 V C 0.099 176.165 176.094 -0.047 0.000 1.045 120 V CA -0.938 61.326 62.300 -0.059 0.000 0.905 120 V CB 1.828 33.639 31.823 -0.019 0.000 0.997 120 V HN 0.872 nan 8.190 nan 0.000 0.436 121 R N 1.700 122.168 120.500 -0.052 0.000 2.628 121 R HA 0.600 4.904 4.340 -0.060 0.000 0.288 121 R C -0.413 175.852 176.300 -0.058 0.000 0.980 121 R CA -0.385 55.690 56.100 -0.042 0.000 0.891 121 R CB 2.093 32.373 30.300 -0.034 0.000 1.188 121 R HN 0.914 nan 8.270 nan 0.000 0.450 122 T N 0.040 114.559 114.554 -0.058 0.000 2.869 122 T HA 0.387 4.701 4.350 -0.060 0.000 0.295 122 T C -0.148 174.448 174.700 -0.172 0.000 0.987 122 T CA -0.581 61.461 62.100 -0.097 0.000 1.109 122 T CB 1.358 70.175 68.868 -0.085 0.000 0.932 122 T HN 0.175 nan 8.240 nan 0.000 0.518 123 V N 3.594 123.358 119.914 -0.251 0.000 2.349 123 V HA 0.773 4.857 4.120 -0.060 0.000 0.284 123 V C 0.758 176.517 176.094 -0.559 0.000 1.014 123 V CA 0.421 62.451 62.300 -0.450 0.000 0.826 123 V CB 0.343 32.032 31.823 -0.224 0.000 1.009 123 V HN 1.554 nan 8.190 nan 0.000 0.431 124 G N 4.215 112.214 108.800 -1.336 0.000 2.315 124 G HA2 0.105 4.029 3.960 -0.060 0.000 0.296 124 G HA3 0.105 4.029 3.960 -0.060 0.000 0.296 124 G C -1.652 173.067 174.900 -0.301 0.000 1.289 124 G CA -0.475 44.278 45.100 -0.579 0.000 0.996 124 G HN 0.612 nan 8.290 nan 0.000 0.487 125 D N 0.517 120.904 120.400 -0.022 0.000 2.460 125 D HA 0.506 5.110 4.640 -0.060 0.000 0.232 125 D C 1.677 177.988 176.300 0.018 0.000 1.079 125 D CA -0.627 53.403 54.000 0.050 0.000 0.864 125 D CB 0.740 41.595 40.800 0.092 0.000 1.048 125 D HN 0.362 nan 8.370 nan 0.000 0.523 126 L N 2.569 123.796 121.223 0.006 0.000 2.465 126 L HA 0.098 4.402 4.340 -0.060 0.000 0.224 126 L C 2.241 179.115 176.870 0.006 0.000 1.145 126 L CA 0.605 55.445 54.840 -0.000 0.000 0.834 126 L CB -0.040 42.015 42.059 -0.007 0.000 0.944 126 L HN 0.456 nan 8.230 nan 0.000 0.451 127 G N 0.178 108.987 108.800 0.016 0.000 2.586 127 G HA2 -0.119 3.805 3.960 -0.060 0.000 0.215 127 G HA3 -0.119 3.805 3.960 -0.060 0.000 0.215 127 G C 1.437 176.343 174.900 0.010 0.000 1.128 127 G CA 0.253 45.361 45.100 0.013 0.000 0.774 127 G HN 0.348 nan 8.290 nan 0.000 0.543 128 L N 0.154 121.384 121.223 0.011 0.000 2.616 128 L HA 0.331 4.635 4.340 -0.060 0.000 0.229 128 L C 2.125 178.995 176.870 0.000 0.000 1.110 128 L CA 0.105 54.950 54.840 0.008 0.000 0.884 128 L CB 0.153 42.221 42.059 0.016 0.000 1.115 128 L HN 0.388 nan 8.230 nan 0.000 0.481 129 I N -3.270 117.298 120.570 -0.004 0.000 4.018 129 I HA 0.548 4.682 4.170 -0.060 0.000 0.337 129 I C 0.665 176.774 176.117 -0.014 0.000 1.327 129 I CA -0.123 61.169 61.300 -0.013 0.000 1.100 129 I CB 0.406 38.396 38.000 -0.017 0.000 1.025 129 I HN 0.047 nan 8.210 nan 0.000 0.396 130 G N 1.741 110.535 108.800 -0.009 0.000 2.697 130 G HA2 -0.141 3.783 3.960 -0.060 0.000 0.686 130 G HA3 -0.141 3.783 3.960 -0.060 0.000 0.686 130 G C -0.025 174.870 174.900 -0.009 0.000 1.179 130 G CA -0.266 44.829 45.100 -0.009 0.000 0.765 130 G HN 0.133 nan 8.290 nan 0.000 0.649 131 E N 0.476 120.672 120.200 -0.007 0.000 2.072 131 E HA -0.080 4.234 4.350 -0.060 0.000 0.190 131 E C 2.218 178.813 176.600 -0.009 0.000 0.982 131 E CA 1.548 57.944 56.400 -0.007 0.000 0.803 131 E CB 0.011 29.708 29.700 -0.005 0.000 0.755 131 E HN 0.683 nan 8.360 nan 0.000 0.453 132 E N 0.776 120.970 120.200 -0.010 0.000 2.031 132 E HA -0.111 4.203 4.350 -0.060 0.000 0.193 132 E C -0.874 175.718 176.600 -0.014 0.000 0.994 132 E CA 1.481 57.874 56.400 -0.011 0.000 0.800 132 E CB -1.064 28.629 29.700 -0.011 0.000 0.752 132 E HN 0.098 nan 8.360 nan 0.000 0.447 133 P HA -0.150 nan 4.420 nan 0.000 0.215 133 P C 1.073 178.363 177.300 -0.017 0.000 1.153 133 P CA 2.302 65.391 63.100 -0.019 0.000 0.853 133 P CB -0.277 31.410 31.700 -0.022 0.000 0.788 134 A N 0.065 122.876 122.820 -0.014 0.000 1.883 134 A HA -0.251 4.033 4.320 -0.060 0.000 0.217 134 A C 2.300 179.876 177.584 -0.012 0.000 1.186 134 A CA 1.756 53.785 52.037 -0.012 0.000 0.624 134 A CB -1.178 17.817 19.000 -0.008 0.000 0.822 134 A HN 0.065 nan 8.150 nan 0.000 0.444 135 R N -0.856 119.637 120.500 -0.011 0.000 2.091 135 R HA -0.122 4.182 4.340 -0.060 0.000 0.238 135 R C 2.508 178.800 176.300 -0.014 0.000 1.136 135 R CA 1.670 57.764 56.100 -0.011 0.000 0.959 135 R CB -0.313 29.981 30.300 -0.010 0.000 0.856 135 R HN 0.518 nan 8.270 nan 0.000 0.437 136 R N 0.136 120.626 120.500 -0.015 0.000 2.081 136 R HA -0.113 4.191 4.340 -0.060 0.000 0.235 136 R C 2.228 178.516 176.300 -0.019 0.000 1.131 136 R CA 1.093 57.182 56.100 -0.018 0.000 0.960 136 R CB -0.351 29.938 30.300 -0.019 0.000 0.856 136 R HN 0.065 nan 8.270 nan 0.000 0.436 137 L N 0.431 121.642 121.223 -0.019 0.000 2.027 137 L HA -0.130 4.174 4.340 -0.060 0.000 0.206 137 L C 2.484 179.342 176.870 -0.020 0.000 1.074 137 L CA 1.642 56.470 54.840 -0.021 0.000 0.745 137 L CB -0.479 41.566 42.059 -0.022 0.000 0.898 137 L HN -0.027 nan 8.230 nan 0.000 0.433 138 R N -0.334 120.155 120.500 -0.018 0.000 2.091 138 R HA -0.114 4.190 4.340 -0.060 0.000 0.238 138 R C 2.197 178.487 176.300 -0.017 0.000 1.136 138 R CA 1.570 57.660 56.100 -0.016 0.000 0.959 138 R CB -1.090 29.203 30.300 -0.011 0.000 0.856 138 R HN 0.389 nan 8.270 nan 0.000 0.437 139 G N -0.567 108.223 108.800 -0.017 0.000 2.418 139 G HA2 -0.242 3.682 3.960 -0.060 0.000 0.217 139 G HA3 -0.242 3.682 3.960 -0.060 0.000 0.217 139 G C 1.536 176.422 174.900 -0.023 0.000 1.158 139 G CA 0.822 45.910 45.100 -0.019 0.000 0.771 139 G HN 0.487 nan 8.290 nan 0.000 0.545 140 A N 0.147 122.952 122.820 -0.024 0.000 1.858 140 A HA 0.049 4.333 4.320 -0.060 0.000 0.216 140 A C 2.608 180.175 177.584 -0.030 0.000 1.190 140 A CA 1.953 53.973 52.037 -0.027 0.000 0.617 140 A CB -0.771 18.215 19.000 -0.025 0.000 0.827 140 A HN 0.269 nan 8.150 nan 0.000 0.443 141 V N 0.440 120.338 119.914 -0.026 0.000 2.407 141 V HA -0.191 3.893 4.120 -0.060 0.000 0.248 141 V C 2.440 178.514 176.094 -0.032 0.000 1.055 141 V CA 2.011 64.295 62.300 -0.028 0.000 1.049 141 V CB -0.725 31.083 31.823 -0.026 0.000 0.662 141 V HN 0.525 nan 8.190 nan 0.000 0.455 142 E N 0.615 120.799 120.200 -0.027 0.000 2.204 142 E HA -0.135 4.179 4.350 -0.060 0.000 0.194 142 E C 2.434 179.014 176.600 -0.033 0.000 0.989 142 E CA 1.425 57.809 56.400 -0.026 0.000 0.824 142 E CB -0.327 29.362 29.700 -0.019 0.000 0.756 142 E HN 0.755 nan 8.360 nan 0.000 0.477 143 S N 0.634 116.312 115.700 -0.037 0.000 2.515 143 S HA -0.071 4.363 4.470 -0.060 0.000 0.231 143 S C 1.285 175.846 174.600 -0.064 0.000 0.987 143 S CA 0.679 58.853 58.200 -0.044 0.000 0.936 143 S CB -0.647 62.528 63.200 -0.041 0.000 0.766 143 S HN 0.239 nan 8.310 nan 0.000 0.528 144 T N 1.177 115.687 114.554 -0.073 0.000 2.913 144 T HA 0.538 4.851 4.350 -0.060 0.000 0.287 144 T C -2.661 171.959 174.700 -0.134 0.000 1.008 144 T CA -1.977 60.056 62.100 -0.112 0.000 1.067 144 T CB 0.769 69.581 68.868 -0.095 0.000 0.996 144 T HN 0.109 nan 8.240 nan 0.000 0.513 145 P HA 0.162 nan 4.420 nan 0.000 0.271 145 P C 0.583 177.799 177.300 -0.139 0.000 1.218 145 P CA -0.286 62.694 63.100 -0.201 0.000 0.780 145 P CB 0.914 32.378 31.700 -0.393 0.000 0.901 146 E N 0.842 121.003 120.200 -0.065 0.000 2.107 146 E HA -0.013 4.301 4.350 -0.060 0.000 0.191 146 E C -0.098 176.511 176.600 0.015 0.000 0.982 146 E CA 0.838 57.228 56.400 -0.017 0.000 0.809 146 E CB 0.282 29.986 29.700 0.008 0.000 0.756 146 E HN 0.191 nan 8.360 nan 0.000 0.459 147 V N 0.974 120.896 119.914 0.012 0.000 2.398 147 V HA 0.618 4.702 4.120 -0.060 0.000 0.286 147 V C -0.175 175.950 176.094 0.052 0.000 1.026 147 V CA -0.085 62.257 62.300 0.069 0.000 0.868 147 V CB 1.143 33.018 31.823 0.087 0.000 0.982 147 V HN 0.301 nan 8.190 nan 0.000 0.443 148 A N 3.267 126.102 122.820 0.026 0.000 2.601 148 A HA 0.645 4.929 4.320 -0.060 0.000 0.291 148 A C 0.611 178.256 177.584 0.102 0.000 1.075 148 A CA 0.194 52.262 52.037 0.051 0.000 0.671 148 A CB 1.266 20.183 19.000 -0.139 0.000 1.277 148 A HN 0.961 nan 8.150 nan 0.000 0.417 149 S N -0.365 115.443 115.700 0.179 0.000 2.436 149 S HA 0.208 4.642 4.470 -0.060 0.000 0.228 149 S C 0.230 174.998 174.600 0.280 0.000 1.014 149 S CA 1.127 59.465 58.200 0.229 0.000 0.950 149 S CB -0.182 63.170 63.200 0.253 0.000 0.784 149 S HN 1.301 nan 8.310 nan 0.000 0.504 150 F N 2.516 122.422 119.950 -0.074 0.000 2.529 150 F HA 0.538 5.025 4.527 -0.067 0.000 0.320 150 F C -0.506 175.095 175.800 -0.331 0.000 1.118 150 F CA -1.504 56.365 58.000 -0.218 0.000 0.915 150 F CB 1.472 40.080 39.000 -0.653 0.000 1.161 150 F HN 0.089 nan 8.300 nan 0.000 0.445 151 H N 4.735 123.288 119.070 -0.862 0.000 2.572 151 H HA 0.677 5.192 4.556 -0.068 0.000 0.359 151 H C -1.243 173.504 175.328 -0.969 0.000 1.134 151 H CA -0.970 54.668 56.048 -0.683 0.000 1.187 151 H CB 2.432 31.948 29.762 -0.409 0.000 1.597 151 H HN 0.357 nan 8.280 nan 0.000 0.524 152 V N 3.346 122.952 119.914 -0.513 0.000 2.531 152 V HA 0.142 4.226 4.120 -0.060 0.000 0.301 152 V C -0.177 175.793 176.094 -0.206 0.000 1.034 152 V CA -1.028 61.029 62.300 -0.405 0.000 0.865 152 V CB 1.699 33.353 31.823 -0.281 0.000 0.995 152 V HN 0.688 nan 8.190 nan 0.000 0.424 153 N N 2.899 121.492 118.700 -0.178 0.000 2.426 153 N HA 0.485 5.189 4.740 -0.060 0.000 0.275 153 N C -0.471 174.992 175.510 -0.078 0.000 1.019 153 N CA -0.288 52.692 53.050 -0.117 0.000 0.941 153 N CB 2.068 40.486 38.487 -0.116 0.000 1.123 153 N HN 0.622 nan 8.380 nan 0.000 0.486 154 V N -0.261 119.613 119.914 -0.067 0.000 2.328 154 V HA 0.759 4.843 4.120 -0.060 0.000 0.278 154 V C 0.320 176.382 176.094 -0.054 0.000 1.021 154 V CA -1.321 60.952 62.300 -0.045 0.000 0.838 154 V CB 0.705 32.509 31.823 -0.033 0.000 0.999 154 V HN 0.618 nan 8.190 nan 0.000 0.447 155 A N 5.207 128.013 122.820 -0.025 0.000 2.310 155 A HA 0.748 5.032 4.320 -0.060 0.000 0.300 155 A C -0.254 177.385 177.584 0.092 0.000 1.269 155 A CA -0.360 51.664 52.037 -0.021 0.000 0.909 155 A CB 0.355 19.298 19.000 -0.094 0.000 1.144 155 A HN 1.246 nan 8.150 nan 0.000 0.540 156 V N 1.923 121.871 119.914 0.057 0.000 2.569 156 V HA 0.657 4.741 4.120 -0.060 0.000 0.301 156 V C 0.810 176.950 176.094 0.076 0.000 1.044 156 V CA 0.209 62.544 62.300 0.059 0.000 0.874 156 V CB 1.262 33.082 31.823 -0.004 0.000 1.002 156 V HN 1.871 nan 8.190 nan 0.000 0.424 157 G N 3.645 112.512 108.800 0.111 0.000 2.324 157 G HA2 -0.285 3.638 3.960 -0.060 0.000 0.292 157 G HA3 -0.285 3.638 3.960 -0.060 0.000 0.292 157 G C -0.650 174.343 174.900 0.154 0.000 1.079 157 G CA 0.695 45.855 45.100 0.099 0.000 1.026 157 G HN 1.174 nan 8.290 nan 0.000 0.506 158 Y N 0.113 120.489 120.300 0.126 0.000 2.429 158 Y HA 0.645 5.185 4.550 -0.016 0.000 0.342 158 Y C 0.414 176.437 175.900 0.206 0.000 1.004 158 Y CA -0.187 58.001 58.100 0.147 0.000 1.075 158 Y CB 2.107 40.642 38.460 0.125 0.000 1.214 158 Y HN 0.555 nan 8.280 nan 0.000 0.455 159 G N 1.874 110.290 108.800 -0.640 0.000 2.719 159 G HA2 0.423 4.347 3.960 -0.060 0.000 0.298 159 G HA3 0.423 4.347 3.960 -0.060 0.000 0.298 159 G C 0.146 174.637 174.900 -0.682 0.000 1.411 159 G CA -0.344 44.526 45.100 -0.383 0.000 0.991 159 G HN 1.012 nan 8.290 nan 0.000 0.509 160 G N 0.618 109.290 108.800 -0.214 0.000 2.394 160 G HA2 -0.110 3.814 3.960 -0.060 0.000 0.215 160 G HA3 -0.110 3.814 3.960 -0.060 0.000 0.215 160 G C 1.619 176.501 174.900 -0.029 0.000 1.165 160 G CA 0.483 45.563 45.100 -0.034 0.000 0.784 160 G HN 0.588 nan 8.290 nan 0.000 0.535 161 R N -0.211 120.286 120.500 -0.006 0.000 2.081 161 R HA -0.012 4.292 4.340 -0.060 0.000 0.235 161 R C 2.614 178.885 176.300 -0.048 0.000 1.131 161 R CA 1.201 57.302 56.100 0.002 0.000 0.960 161 R CB -0.225 30.087 30.300 0.019 0.000 0.856 161 R HN 0.182 nan 8.270 nan 0.000 0.436 162 R N 1.613 122.061 120.500 -0.085 0.000 2.091 162 R HA -0.170 4.134 4.340 -0.060 0.000 0.238 162 R C 1.916 178.136 176.300 -0.135 0.000 1.136 162 R CA 1.926 57.967 56.100 -0.099 0.000 0.959 162 R CB -0.383 29.857 30.300 -0.100 0.000 0.856 162 R HN 0.307 nan 8.270 nan 0.000 0.437 163 E N -0.206 119.882 120.200 -0.186 0.000 2.085 163 E HA -0.194 4.120 4.350 -0.060 0.000 0.194 163 E C 1.921 178.397 176.600 -0.207 0.000 0.994 163 E CA 1.692 57.974 56.400 -0.196 0.000 0.801 163 E CB -0.153 29.485 29.700 -0.103 0.000 0.743 163 E HN 0.460 nan 8.360 nan 0.000 0.453 164 I N 0.412 120.895 120.570 -0.145 0.000 2.179 164 I HA -0.271 3.863 4.170 -0.060 0.000 0.242 164 I C 2.440 178.453 176.117 -0.173 0.000 1.088 164 I CA 0.746 61.939 61.300 -0.179 0.000 1.357 164 I CB -0.212 37.750 38.000 -0.065 0.000 1.051 164 I HN 0.057 nan 8.210 nan 0.000 0.409 165 V N 0.850 120.694 119.914 -0.117 0.000 2.287 165 V HA -0.320 3.764 4.120 -0.060 0.000 0.248 165 V C 2.039 178.059 176.094 -0.125 0.000 1.053 165 V CA 2.125 64.366 62.300 -0.099 0.000 1.027 165 V CB -0.683 31.100 31.823 -0.067 0.000 0.646 165 V HN 0.417 nan 8.190 nan 0.000 0.447 166 D N 0.126 120.435 120.400 -0.151 0.000 2.178 166 D HA -0.080 4.524 4.640 -0.060 0.000 0.202 166 D C 2.196 178.371 176.300 -0.208 0.000 0.974 166 D CA 1.464 55.363 54.000 -0.169 0.000 0.841 166 D CB -0.294 40.389 40.800 -0.194 0.000 0.953 166 D HN 0.451 nan 8.370 nan 0.000 0.478 167 A N 0.643 123.310 122.820 -0.255 0.000 1.877 167 A HA -0.143 4.141 4.320 -0.060 0.000 0.216 167 A C 2.530 179.987 177.584 -0.211 0.000 1.186 167 A CA 1.235 53.112 52.037 -0.268 0.000 0.620 167 A CB -0.797 17.995 19.000 -0.348 0.000 0.822 167 A HN 0.140 nan 8.150 nan 0.000 0.443 168 V N 0.136 119.935 119.914 -0.192 0.000 2.295 168 V HA -0.287 3.797 4.120 -0.060 0.000 0.246 168 V C 2.660 178.689 176.094 -0.108 0.000 1.049 168 V CA 2.285 64.500 62.300 -0.142 0.000 1.024 168 V CB -0.851 30.902 31.823 -0.117 0.000 0.648 168 V HN 0.525 nan 8.190 nan 0.000 0.447 169 R N 0.089 120.527 120.500 -0.103 0.000 2.091 169 R HA -0.162 4.142 4.340 -0.060 0.000 0.238 169 R C 2.437 178.688 176.300 -0.081 0.000 1.136 169 R CA 1.569 57.620 56.100 -0.081 0.000 0.959 169 R CB -0.646 29.609 30.300 -0.075 0.000 0.856 169 R HN 0.546 nan 8.270 nan 0.000 0.437 170 A N 1.404 124.163 122.820 -0.102 0.000 1.902 170 A HA -0.146 4.138 4.320 -0.060 0.000 0.217 170 A C 2.160 179.695 177.584 -0.082 0.000 1.181 170 A CA 1.026 53.007 52.037 -0.093 0.000 0.623 170 A CB -0.538 18.392 19.000 -0.117 0.000 0.818 170 A HN 0.336 nan 8.150 nan 0.000 0.443 171 L N -0.448 120.718 121.223 -0.094 0.000 1.994 171 L HA -0.164 4.140 4.340 -0.060 0.000 0.208 171 L C 2.413 179.248 176.870 -0.059 0.000 1.071 171 L CA 1.621 56.413 54.840 -0.080 0.000 0.745 171 L CB -0.264 41.738 42.059 -0.095 0.000 0.892 171 L HN 0.425 nan 8.230 nan 0.000 0.431 172 L N -0.896 120.293 121.223 -0.058 0.000 2.083 172 L HA -0.189 4.115 4.340 -0.060 0.000 0.209 172 L C 2.625 179.473 176.870 -0.037 0.000 1.083 172 L CA 1.165 55.979 54.840 -0.043 0.000 0.752 172 L CB -0.572 41.462 42.059 -0.042 0.000 0.899 172 L HN 0.243 nan 8.230 nan 0.000 0.433 173 S N -0.084 115.591 115.700 -0.041 0.000 2.356 173 S HA -0.191 4.243 4.470 -0.060 0.000 0.223 173 S C 1.953 176.535 174.600 -0.031 0.000 1.032 173 S CA 1.330 59.509 58.200 -0.035 0.000 1.005 173 S CB -0.128 63.049 63.200 -0.038 0.000 0.867 173 S HN 0.360 nan 8.310 nan 0.000 0.449 174 K N 0.886 121.265 120.400 -0.036 0.000 2.057 174 K HA -0.085 4.199 4.320 -0.060 0.000 0.207 174 K C 2.189 178.774 176.600 -0.026 0.000 1.049 174 K CA 1.119 57.388 56.287 -0.031 0.000 0.931 174 K CB -0.126 32.353 32.500 -0.035 0.000 0.714 174 K HN 0.267 nan 8.250 nan 0.000 0.440 175 E N 0.957 121.141 120.200 -0.027 0.000 2.077 175 E HA -0.197 4.117 4.350 -0.060 0.000 0.193 175 E C 2.095 178.684 176.600 -0.019 0.000 0.989 175 E CA 0.857 57.244 56.400 -0.022 0.000 0.800 175 E CB -0.267 29.419 29.700 -0.023 0.000 0.746 175 E HN 0.150 nan 8.360 nan 0.000 0.452 176 L N 1.051 122.262 121.223 -0.020 0.000 2.017 176 L HA -0.093 4.211 4.340 -0.060 0.000 0.208 176 L C 2.253 179.114 176.870 -0.015 0.000 1.073 176 L CA 2.089 56.919 54.840 -0.017 0.000 0.745 176 L CB -0.704 41.345 42.059 -0.018 0.000 0.894 176 L HN 0.048 nan 8.230 nan 0.000 0.432 177 A N -0.745 122.065 122.820 -0.017 0.000 2.019 177 A HA -0.173 4.111 4.320 -0.060 0.000 0.219 177 A C 1.708 179.285 177.584 -0.013 0.000 1.164 177 A CA 1.735 53.764 52.037 -0.015 0.000 0.644 177 A CB -0.679 18.312 19.000 -0.016 0.000 0.805 177 A HN 0.611 nan 8.150 nan 0.000 0.449 178 N N -0.744 117.947 118.700 -0.014 0.000 2.313 178 N HA 0.244 4.948 4.740 -0.060 0.000 0.207 178 N C 0.893 176.397 175.510 -0.010 0.000 1.141 178 N CA 0.908 53.950 53.050 -0.012 0.000 0.830 178 N CB 0.452 38.931 38.487 -0.013 0.000 1.008 178 N HN 0.610 nan 8.380 nan 0.000 0.481 179 G N -0.352 108.441 108.800 -0.010 0.000 2.131 179 G HA2 -0.227 3.697 3.960 -0.060 0.000 0.223 179 G HA3 -0.227 3.697 3.960 -0.060 0.000 0.223 179 G C 0.256 175.150 174.900 -0.009 0.000 0.990 179 G CA 0.020 45.114 45.100 -0.009 0.000 0.671 179 G HN 0.570 nan 8.290 nan 0.000 0.521 180 A N 0.591 123.405 122.820 -0.010 0.000 2.462 180 A HA 0.662 4.946 4.320 -0.060 0.000 0.243 180 A C 1.171 178.750 177.584 -0.009 0.000 1.076 180 A CA 1.184 53.215 52.037 -0.010 0.000 0.773 180 A CB 0.157 19.150 19.000 -0.012 0.000 1.010 180 A HN 1.878 nan 8.150 nan 0.000 0.493 181 T N -0.495 114.054 114.554 -0.008 0.000 2.828 181 T HA 0.482 4.796 4.350 -0.060 0.000 0.290 181 T C 1.392 176.087 174.700 -0.008 0.000 1.019 181 T CA -0.042 62.054 62.100 -0.007 0.000 1.031 181 T CB 1.096 69.961 68.868 -0.006 0.000 1.001 181 T HN 1.283 nan 8.240 nan 0.000 0.531 182 A N 1.042 123.858 122.820 -0.007 0.000 1.917 182 A HA -0.121 4.163 4.320 -0.060 0.000 0.219 182 A C 2.190 179.770 177.584 -0.006 0.000 1.182 182 A CA 2.006 54.038 52.037 -0.007 0.000 0.633 182 A CB -1.145 17.851 19.000 -0.006 0.000 0.819 182 A HN 0.940 nan 8.150 nan 0.000 0.448 183 E N -0.028 120.169 120.200 -0.005 0.000 2.077 183 E HA -0.152 4.162 4.350 -0.060 0.000 0.193 183 E C 1.939 178.536 176.600 -0.004 0.000 0.989 183 E CA 1.532 57.929 56.400 -0.004 0.000 0.800 183 E CB -0.236 29.462 29.700 -0.003 0.000 0.746 183 E HN 0.779 nan 8.360 nan 0.000 0.452 184 E N 0.130 120.326 120.200 -0.005 0.000 2.150 184 E HA -0.101 4.213 4.350 -0.060 0.000 0.193 184 E C 1.984 178.579 176.600 -0.008 0.000 0.985 184 E CA 0.496 56.893 56.400 -0.006 0.000 0.814 184 E CB -0.052 29.644 29.700 -0.006 0.000 0.752 184 E HN 0.225 nan 8.360 nan 0.000 0.466 185 L N 0.493 121.710 121.223 -0.009 0.000 2.046 185 L HA -0.181 4.123 4.340 -0.060 0.000 0.208 185 L C 2.393 179.257 176.870 -0.011 0.000 1.077 185 L CA 0.724 55.556 54.840 -0.012 0.000 0.747 185 L CB -0.430 41.621 42.059 -0.014 0.000 0.896 185 L HN 0.073 nan 8.230 nan 0.000 0.432 186 V N -0.234 119.676 119.914 -0.007 0.000 2.469 186 V HA -0.289 3.794 4.120 -0.060 0.000 0.251 186 V C 1.612 177.705 176.094 -0.002 0.000 1.064 186 V CA 1.850 64.147 62.300 -0.004 0.000 1.066 186 V CB -0.485 31.337 31.823 -0.002 0.000 0.667 186 V HN 0.491 nan 8.190 nan 0.000 0.461 187 D N -0.547 119.852 120.400 -0.002 0.000 2.379 187 D HA 0.199 4.802 4.640 -0.060 0.000 0.208 187 D C 2.038 178.338 176.300 -0.000 0.000 1.065 187 D CA 0.930 54.931 54.000 0.001 0.000 0.848 187 D CB 0.416 41.217 40.800 0.001 0.000 0.949 187 D HN 0.438 nan 8.370 nan 0.000 0.509 188 A N 0.745 123.561 122.820 -0.006 0.000 2.015 188 A HA -0.012 4.272 4.320 -0.060 0.000 0.219 188 A C 1.316 178.894 177.584 -0.010 0.000 1.163 188 A CA 0.415 52.447 52.037 -0.009 0.000 0.646 188 A CB -0.110 18.880 19.000 -0.016 0.000 0.806 188 A HN 0.060 nan 8.150 nan 0.000 0.448 189 V N 2.038 121.946 119.914 -0.009 0.000 2.470 189 V HA 0.389 4.473 4.120 -0.060 0.000 0.276 189 V C 0.627 176.729 176.094 0.012 0.000 1.040 189 V CA 0.548 62.841 62.300 -0.011 0.000 1.008 189 V CB 0.306 32.120 31.823 -0.014 0.000 0.990 189 V HN 0.610 nan 8.190 nan 0.000 0.477 190 T N 1.130 115.694 114.554 0.016 0.000 2.901 190 T HA 0.498 4.812 4.350 -0.060 0.000 0.293 190 T C 0.799 175.557 174.700 0.097 0.000 1.084 190 T CA -0.575 61.556 62.100 0.052 0.000 1.008 190 T CB 1.653 70.544 68.868 0.038 0.000 1.170 190 T HN 0.019 nan 8.240 nan 0.000 0.509 191 V N 1.205 121.222 119.914 0.171 0.000 2.287 191 V HA -0.137 3.947 4.120 -0.060 0.000 0.248 191 V C 2.811 179.063 176.094 0.264 0.000 1.053 191 V CA 1.945 64.446 62.300 0.335 0.000 1.027 191 V CB -0.754 31.233 31.823 0.273 0.000 0.646 191 V HN 0.880 nan 8.190 nan 0.000 0.447 192 E N 0.394 120.678 120.200 0.141 0.000 2.106 192 E HA -0.136 4.178 4.350 -0.060 0.000 0.192 192 E C 2.346 178.963 176.600 0.027 0.000 0.984 192 E CA 1.380 57.835 56.400 0.092 0.000 0.806 192 E CB -0.646 29.088 29.700 0.057 0.000 0.750 192 E HN 0.632 nan 8.360 nan 0.000 0.458 193 G N 1.307 110.107 108.800 -0.000 0.000 2.418 193 G HA2 -0.210 3.714 3.960 -0.060 0.000 0.217 193 G HA3 -0.210 3.714 3.960 -0.060 0.000 0.217 193 G C 1.761 176.585 174.900 -0.127 0.000 1.158 193 G CA 0.507 45.576 45.100 -0.051 0.000 0.771 193 G HN 0.176 nan 8.290 nan 0.000 0.545 194 I N 0.812 121.265 120.570 -0.195 0.000 2.202 194 I HA -0.167 3.967 4.170 -0.060 0.000 0.242 194 I C 3.034 178.867 176.117 -0.473 0.000 1.091 194 I CA 1.088 62.124 61.300 -0.439 0.000 1.368 194 I CB -0.309 37.206 38.000 -0.809 0.000 1.058 194 I HN 0.098 nan 8.210 nan 0.000 0.410 195 S N 0.380 115.900 115.700 -0.301 0.000 2.374 195 S HA -0.250 4.184 4.470 -0.060 0.000 0.227 195 S C 1.781 176.320 174.600 -0.103 0.000 1.037 195 S CA 1.572 59.701 58.200 -0.118 0.000 1.024 195 S CB -0.362 62.943 63.200 0.175 0.000 0.861 195 S HN 0.473 nan 8.310 nan 0.000 0.456 196 E N 0.631 120.780 120.200 -0.086 0.000 2.418 196 E HA 0.039 4.353 4.350 -0.060 0.000 0.197 196 E C 0.940 177.481 176.600 -0.098 0.000 1.026 196 E CA 0.361 56.721 56.400 -0.067 0.000 0.862 196 E CB 0.004 29.676 29.700 -0.046 0.000 0.799 196 E HN 0.387 nan 8.360 nan 0.000 0.518 197 N N 0.155 118.762 118.700 -0.155 0.000 2.187 197 N HA 0.116 4.820 4.740 -0.060 0.000 0.212 197 N C 0.082 175.452 175.510 -0.232 0.000 1.152 197 N CA 0.022 52.967 53.050 -0.174 0.000 0.872 197 N CB 0.930 39.311 38.487 -0.178 0.000 1.025 197 N HN 0.074 nan 8.380 nan 0.000 0.514 198 L N -0.011 121.074 121.223 -0.231 0.000 2.476 198 L HA 0.090 4.394 4.340 -0.060 0.000 0.255 198 L C 1.537 178.315 176.870 -0.153 0.000 1.218 198 L CA -0.378 54.322 54.840 -0.234 0.000 0.819 198 L CB 0.270 42.232 42.059 -0.162 0.000 1.119 198 L HN 0.081 nan 8.230 nan 0.000 0.485 199 Y N -0.382 119.911 120.300 -0.011 0.000 2.256 199 Y HA -0.211 4.312 4.550 -0.046 0.000 0.288 199 Y C 2.394 178.285 175.900 -0.015 0.000 1.155 199 Y CA 1.351 59.454 58.100 0.006 0.000 1.203 199 Y CB -0.230 38.265 38.460 0.059 0.000 0.980 199 Y HN 0.698 nan 8.280 nan 0.000 0.530 200 T N -2.992 111.640 114.554 0.131 0.000 3.235 200 T HA 0.083 4.397 4.350 -0.060 0.000 0.251 200 T C 0.509 175.219 174.700 0.017 0.000 1.060 200 T CA -0.026 62.107 62.100 0.056 0.000 0.949 200 T CB -0.275 68.630 68.868 0.061 0.000 1.020 200 T HN 0.090 nan 8.240 nan 0.000 0.564 201 S N 1.170 116.872 115.700 0.003 0.000 2.626 201 S HA 0.341 4.775 4.470 -0.060 0.000 0.303 201 S C 1.745 176.334 174.600 -0.019 0.000 1.256 201 S CA 0.883 59.072 58.200 -0.017 0.000 1.069 201 S CB -0.816 62.365 63.200 -0.031 0.000 0.807 201 S HN 1.350 nan 8.310 nan 0.000 0.500 202 G N 3.549 112.338 108.800 -0.018 0.000 2.162 202 G HA2 -0.220 3.704 3.960 -0.060 0.000 0.260 202 G HA3 -0.220 3.704 3.960 -0.060 0.000 0.260 202 G C -0.121 174.748 174.900 -0.051 0.000 0.976 202 G CA 0.550 45.633 45.100 -0.029 0.000 0.655 202 G HN 0.793 nan 8.290 nan 0.000 0.533 203 Q N 0.523 120.294 119.800 -0.048 0.000 2.301 203 Q HA 0.548 4.852 4.340 -0.060 0.000 0.267 203 Q C -2.293 173.695 176.000 -0.019 0.000 1.035 203 Q CA -1.995 53.758 55.803 -0.084 0.000 0.856 203 Q CB 2.087 30.747 28.738 -0.129 0.000 1.337 203 Q HN 0.250 nan 8.270 nan 0.000 0.450 204 P HA 0.032 nan 4.420 nan 0.000 0.271 204 P C -0.833 176.571 177.300 0.173 0.000 1.216 204 P CA -0.173 62.960 63.100 0.055 0.000 0.776 204 P CB 0.636 32.359 31.700 0.038 0.000 0.881 205 D N 2.988 123.466 120.400 0.131 0.000 2.400 205 D HA 0.099 4.703 4.640 -0.060 0.000 0.238 205 D C -1.974 174.336 176.300 0.017 0.000 1.157 205 D CA -0.904 53.158 54.000 0.103 0.000 0.889 205 D CB -0.490 40.349 40.800 0.065 0.000 1.199 205 D HN 0.282 nan 8.370 nan 0.000 0.436 206 P HA 0.048 nan 4.420 nan 0.000 0.267 206 P C 0.075 177.259 177.300 -0.194 0.000 1.205 206 P CA 0.027 62.774 63.100 -0.588 0.000 0.765 206 P CB 0.782 32.061 31.700 -0.702 0.000 0.828 207 D N 1.528 121.853 120.400 -0.125 0.000 2.240 207 D HA 0.024 4.628 4.640 -0.060 0.000 0.206 207 D C 0.401 176.710 176.300 0.015 0.000 0.963 207 D CA 1.164 55.164 54.000 -0.001 0.000 0.863 207 D CB 0.341 41.139 40.800 -0.004 0.000 0.973 207 D HN 0.194 nan 8.370 nan 0.000 0.501 208 L N 0.885 122.032 121.223 -0.127 0.000 2.438 208 L HA 0.343 4.647 4.340 -0.060 0.000 0.270 208 L C -1.441 175.389 176.870 -0.067 0.000 0.972 208 L CA -0.754 54.035 54.840 -0.085 0.000 0.831 208 L CB 2.355 44.253 42.059 -0.269 0.000 1.273 208 L HN -0.360 nan 8.230 nan 0.000 0.405 209 V N 6.472 126.380 119.914 -0.010 0.000 2.409 209 V HA 0.507 4.591 4.120 -0.060 0.000 0.291 209 V C 0.034 176.161 176.094 0.055 0.000 1.020 209 V CA -0.408 61.906 62.300 0.024 0.000 0.848 209 V CB 1.587 33.429 31.823 0.032 0.000 0.990 209 V HN 0.618 nan 8.190 nan 0.000 0.430 210 I N 5.259 125.897 120.570 0.113 0.000 2.336 210 I HA 0.562 4.696 4.170 -0.060 0.000 0.292 210 I C 0.152 176.369 176.117 0.166 0.000 0.991 210 I CA -0.347 61.084 61.300 0.218 0.000 1.227 210 I CB 1.379 39.527 38.000 0.247 0.000 1.366 210 I HN 0.548 nan 8.210 nan 0.000 0.466 211 R N 4.020 124.641 120.500 0.202 0.000 2.670 211 R HA 0.609 4.913 4.340 -0.060 0.000 0.289 211 R C -0.464 176.030 176.300 0.323 0.000 0.965 211 R CA -0.417 55.828 56.100 0.242 0.000 0.899 211 R CB 1.899 32.394 30.300 0.326 0.000 1.173 211 R HN 0.769 nan 8.270 nan 0.000 0.456 212 T N -0.665 114.062 114.554 0.287 0.000 2.889 212 T HA 0.353 4.667 4.350 -0.060 0.000 0.278 212 T C 0.237 175.101 174.700 0.273 0.000 0.995 212 T CA -0.247 62.055 62.100 0.337 0.000 0.966 212 T CB 1.365 70.494 68.868 0.434 0.000 1.237 212 T HN 0.554 nan 8.240 nan 0.000 0.591 213 S N -0.706 115.151 115.700 0.262 0.000 3.490 213 S HA -0.116 4.318 4.470 -0.060 0.000 0.301 213 S C 1.384 176.067 174.600 0.139 0.000 1.233 213 S CA 1.366 59.712 58.200 0.244 0.000 0.914 213 S CB -1.968 61.438 63.200 0.343 0.000 1.047 213 S HN 2.310 nan 8.310 nan 0.000 0.602 214 G N 0.239 109.097 108.800 0.097 0.000 2.175 214 G HA2 -0.323 3.601 3.960 -0.060 0.000 0.265 214 G HA3 -0.323 3.601 3.960 -0.060 0.000 0.265 214 G C -0.317 174.578 174.900 -0.008 0.000 0.979 214 G CA 0.566 45.681 45.100 0.025 0.000 0.663 214 G HN 0.646 nan 8.290 nan 0.000 0.533 215 E N 0.647 120.883 120.200 0.061 0.000 2.166 215 E HA 0.208 4.522 4.350 -0.060 0.000 0.279 215 E C 0.588 177.164 176.600 -0.041 0.000 1.095 215 E CA 0.121 56.543 56.400 0.037 0.000 0.888 215 E CB 0.605 30.368 29.700 0.104 0.000 1.041 215 E HN 0.601 nan 8.360 nan 0.000 0.414 216 Q N 3.691 123.362 119.800 -0.215 0.000 3.035 216 Q HA 0.239 4.543 4.340 -0.060 0.000 0.354 216 Q C -0.176 175.742 176.000 -0.137 0.000 1.247 216 Q CA -0.012 55.484 55.803 -0.510 0.000 1.068 216 Q CB 0.513 28.806 28.738 -0.741 0.000 1.424 216 Q HN 0.192 nan 8.270 nan 0.000 0.486 217 R N 0.015 120.568 120.500 0.087 0.000 2.764 217 R HA 0.374 4.677 4.340 -0.060 0.000 0.270 217 R C 0.086 176.523 176.300 0.228 0.000 1.014 217 R CA -0.698 55.485 56.100 0.139 0.000 0.904 217 R CB 0.967 31.324 30.300 0.094 0.000 1.236 217 R HN 0.156 nan 8.270 nan 0.000 0.466 218 L N 0.012 121.354 121.223 0.199 0.000 2.408 218 L HA 0.169 4.473 4.340 -0.060 0.000 0.215 218 L C 0.597 177.619 176.870 0.254 0.000 1.081 218 L CA 0.277 55.252 54.840 0.224 0.000 0.840 218 L CB 0.116 42.277 42.059 0.170 0.000 1.002 218 L HN 0.705 nan 8.230 nan 0.000 0.468 219 S N 0.414 116.239 115.700 0.207 0.000 3.533 219 S HA -0.220 4.214 4.470 -0.060 0.000 0.347 219 S C 1.349 176.115 174.600 0.276 0.000 1.101 219 S CA 0.735 59.066 58.200 0.219 0.000 1.009 219 S CB -1.720 61.614 63.200 0.224 0.000 0.916 219 S HN 0.885 nan 8.310 nan 0.000 0.496 220 G N -0.151 108.792 108.800 0.238 0.000 2.168 220 G HA2 -0.343 3.581 3.960 -0.060 0.000 0.263 220 G HA3 -0.343 3.581 3.960 -0.060 0.000 0.263 220 G C -0.072 175.029 174.900 0.335 0.000 0.977 220 G CA 0.284 45.527 45.100 0.238 0.000 0.659 220 G HN 1.038 nan 8.290 nan 0.000 0.533 221 F N 2.126 122.158 119.950 0.136 0.000 2.506 221 F HA 0.519 4.974 4.527 -0.121 0.000 0.371 221 F C 1.402 177.174 175.800 -0.046 0.000 1.078 221 F CA -0.586 57.377 58.000 -0.061 0.000 1.195 221 F CB -0.008 38.874 39.000 -0.196 0.000 1.099 221 F HN 0.336 nan 8.300 nan 0.000 0.548 222 L N 7.298 128.278 121.223 -0.404 0.000 3.762 222 L HA -0.309 3.995 4.340 -0.060 0.000 0.460 222 L C 1.191 178.030 176.870 -0.052 0.000 1.255 222 L CA -0.083 54.560 54.840 -0.328 0.000 0.783 222 L CB -1.363 40.258 42.059 -0.729 0.000 1.600 222 L HN 0.728 nan 8.230 nan 0.000 0.862 223 L N 0.769 122.064 121.223 0.120 0.000 1.970 223 L HA -0.192 4.112 4.340 -0.060 0.000 0.212 223 L C 2.045 178.997 176.870 0.137 0.000 1.071 223 L CA 2.674 57.589 54.840 0.125 0.000 0.751 223 L CB -0.577 41.579 42.059 0.161 0.000 0.889 223 L HN 0.655 nan 8.230 nan 0.000 0.432 224 W N 0.283 121.584 121.300 0.001 0.000 2.355 224 W HA -0.249 4.371 4.660 -0.067 0.000 0.309 224 W C 2.209 178.725 176.519 -0.005 0.000 1.206 224 W CA 1.812 59.157 57.345 -0.000 0.000 1.284 224 W CB -0.252 29.213 29.460 0.007 0.000 1.145 224 W HN 0.344 nan 8.180 nan 0.000 0.502 225 Q N 0.301 120.257 119.800 0.259 0.000 2.224 225 Q HA -0.136 4.168 4.340 -0.060 0.000 0.203 225 Q C 2.141 178.139 176.000 -0.003 0.000 0.970 225 Q CA 2.126 58.015 55.803 0.143 0.000 0.865 225 Q CB -0.650 28.143 28.738 0.092 0.000 0.922 225 Q HN 0.218 nan 8.270 nan 0.000 0.445 226 S N -1.068 114.596 115.700 -0.060 0.000 2.614 226 S HA 0.437 4.871 4.470 -0.060 0.000 0.230 226 S C 1.629 176.162 174.600 -0.112 0.000 0.952 226 S CA 0.047 58.192 58.200 -0.092 0.000 0.949 226 S CB 0.344 63.471 63.200 -0.120 0.000 0.786 226 S HN 0.303 nan 8.310 nan 0.000 0.478 227 A N 1.139 123.857 122.820 -0.171 0.000 1.948 227 A HA -0.041 4.243 4.320 -0.060 0.000 0.220 227 A C 1.283 178.489 177.584 -0.630 0.000 1.177 227 A CA 1.248 53.039 52.037 -0.411 0.000 0.636 227 A CB -0.776 17.915 19.000 -0.514 0.000 0.815 227 A HN 0.726 nan 8.150 nan 0.000 0.449 228 Y N -0.125 120.130 120.300 -0.075 0.000 2.660 228 Y HA 0.306 4.819 4.550 -0.062 0.000 0.254 228 Y C 0.684 176.573 175.900 -0.017 0.000 1.176 228 Y CA -0.423 57.650 58.100 -0.044 0.000 1.195 228 Y CB 0.148 38.579 38.460 -0.048 0.000 1.190 228 Y HN 0.051 nan 8.280 nan 0.000 0.535 229 S N 1.271 116.996 115.700 0.042 0.000 2.580 229 S HA 0.106 4.540 4.470 -0.060 0.000 0.274 229 S C 0.173 174.809 174.600 0.060 0.000 1.329 229 S CA -0.763 57.462 58.200 0.043 0.000 1.036 229 S CB 0.673 63.861 63.200 -0.021 0.000 0.919 229 S HN 0.178 nan 8.310 nan 0.000 0.515 230 E N 2.169 122.436 120.200 0.112 0.000 2.360 230 E HA 0.159 4.473 4.350 -0.060 0.000 0.269 230 E C -0.416 176.229 176.600 0.075 0.000 1.022 230 E CA 0.277 56.751 56.400 0.123 0.000 0.887 230 E CB 0.580 30.420 29.700 0.233 0.000 0.990 230 E HN 0.525 nan 8.360 nan 0.000 0.426 231 M N 2.489 122.100 119.600 0.020 0.000 2.336 231 M HA 0.414 4.858 4.480 -0.060 0.000 0.342 231 M C -0.664 175.491 176.300 -0.242 0.000 1.128 231 M CA -0.696 54.506 55.300 -0.163 0.000 1.016 231 M CB 1.503 33.983 32.600 -0.200 0.000 1.665 231 M HN 0.481 nan 8.290 nan 0.000 0.445 232 W N 3.608 124.549 121.300 -0.597 0.000 2.957 232 W HA 0.660 5.279 4.660 -0.067 0.000 0.336 232 W C -2.357 173.841 176.519 -0.535 0.000 1.087 232 W CA -0.467 56.627 57.345 -0.419 0.000 1.235 232 W CB 1.296 30.694 29.460 -0.103 0.000 1.399 232 W HN 0.483 nan 8.180 nan 0.000 0.480 233 F N 4.015 123.657 119.950 -0.513 0.000 2.532 233 F HA 0.624 5.116 4.527 -0.058 0.000 0.321 233 F C 0.444 175.773 175.800 -0.785 0.000 1.089 233 F CA -0.999 56.762 58.000 -0.400 0.000 0.926 233 F CB 2.465 41.332 39.000 -0.223 0.000 1.168 233 F HN 0.121 nan 8.300 nan 0.000 0.459 234 T N 0.594 115.051 114.554 -0.162 0.000 2.907 234 T HA 0.259 4.573 4.350 -0.060 0.000 0.292 234 T C 0.545 175.280 174.700 0.059 0.000 1.043 234 T CA -0.508 61.532 62.100 -0.100 0.000 1.003 234 T CB 1.526 70.491 68.868 0.161 0.000 1.084 234 T HN 0.640 nan 8.240 nan 0.000 0.483 235 E N 1.429 121.640 120.200 0.019 0.000 2.216 235 E HA 0.144 4.458 4.350 -0.060 0.000 0.192 235 E C 1.053 177.642 176.600 -0.018 0.000 0.988 235 E CA 0.252 56.652 56.400 0.000 0.000 0.834 235 E CB -0.229 29.452 29.700 -0.032 0.000 0.772 235 E HN 0.745 nan 8.360 nan 0.000 0.479 236 A N 2.630 125.487 122.820 0.061 0.000 2.540 236 A HA -0.009 4.275 4.320 -0.060 0.000 0.239 236 A C 0.029 177.705 177.584 0.154 0.000 1.061 236 A CA -0.065 52.019 52.037 0.078 0.000 0.758 236 A CB -0.099 19.015 19.000 0.192 0.000 0.991 236 A HN 0.102 nan 8.150 nan 0.000 0.502 237 H N 1.414 120.645 119.070 0.268 0.000 2.771 237 H HA -0.046 4.471 4.556 -0.064 0.000 0.364 237 H C 1.171 176.661 175.328 0.270 0.000 1.133 237 H CA -0.196 56.019 56.048 0.278 0.000 1.423 237 H CB 0.376 30.324 29.762 0.310 0.000 1.425 237 H HN 0.970 nan 8.280 nan 0.000 0.606 238 W N 3.329 124.758 121.300 0.216 0.000 2.318 238 W HA -0.107 4.583 4.660 0.050 0.000 0.313 238 W C -1.317 175.213 176.519 0.018 0.000 1.221 238 W CA 1.244 58.648 57.345 0.099 0.000 1.266 238 W CB -1.191 28.268 29.460 -0.001 0.000 1.150 238 W HN 0.520 nan 8.180 nan 0.000 0.496 239 P HA -0.111 nan 4.420 nan 0.000 0.223 239 P C 1.032 177.968 177.300 -0.608 0.000 1.144 239 P CA 2.504 65.124 63.100 -0.800 0.000 0.783 239 P CB -0.429 30.364 31.700 -1.512 0.000 0.771 240 A N -2.204 120.478 122.820 -0.231 0.000 2.308 240 A HA 0.131 4.415 4.320 -0.060 0.000 0.217 240 A C 0.526 178.149 177.584 0.065 0.000 1.216 240 A CA -0.408 51.670 52.037 0.068 0.000 0.864 240 A CB -1.114 18.072 19.000 0.309 0.000 0.902 240 A HN 0.081 nan 8.150 nan 0.000 0.499 241 F N 1.711 121.536 119.950 -0.209 0.000 2.538 241 F HA 0.387 4.900 4.527 -0.023 0.000 0.371 241 F C 0.757 176.561 175.800 0.007 0.000 1.087 241 F CA 0.305 58.232 58.000 -0.122 0.000 1.250 241 F CB 0.489 39.245 39.000 -0.407 0.000 1.110 241 F HN 0.136 nan 8.300 nan 0.000 0.570 242 R N 3.774 124.095 120.500 -0.298 0.000 2.892 242 R HA 0.173 4.477 4.340 -0.060 0.000 0.265 242 R C 1.205 177.274 176.300 -0.385 0.000 1.025 242 R CA -0.885 55.142 56.100 -0.122 0.000 0.982 242 R CB 1.093 31.316 30.300 -0.129 0.000 1.185 242 R HN 0.755 nan 8.270 nan 0.000 0.484 243 H N 1.251 119.910 119.070 -0.685 0.000 2.390 243 H HA -0.130 4.387 4.556 -0.064 0.000 0.298 243 H C 1.377 176.338 175.328 -0.612 0.000 1.106 243 H CA 2.545 57.813 56.048 -1.301 0.000 1.297 243 H CB 0.539 29.611 29.762 -1.149 0.000 1.375 243 H HN 0.406 nan 8.280 nan 0.000 0.509 244 V N -0.993 118.664 119.914 -0.427 0.000 2.626 244 V HA -0.140 3.944 4.120 -0.060 0.000 0.252 244 V C 1.778 177.679 176.094 -0.322 0.000 1.067 244 V CA 1.808 63.900 62.300 -0.346 0.000 1.081 244 V CB -0.298 31.417 31.823 -0.181 0.000 0.686 244 V HN 0.248 nan 8.190 nan 0.000 0.468 245 D N 0.311 120.475 120.400 -0.393 0.000 2.117 245 D HA -0.150 4.454 4.640 -0.060 0.000 0.198 245 D C 1.876 177.957 176.300 -0.365 0.000 0.982 245 D CA 1.730 55.504 54.000 -0.376 0.000 0.828 245 D CB -0.300 40.033 40.800 -0.779 0.000 0.967 245 D HN 0.568 nan 8.370 nan 0.000 0.464 246 F N 1.866 121.500 119.950 -0.526 0.000 2.095 246 F HA -0.150 4.338 4.527 -0.065 0.000 0.298 246 F C 2.211 177.789 175.800 -0.370 0.000 1.104 246 F CA 1.103 58.964 58.000 -0.231 0.000 1.232 246 F CB -0.366 38.596 39.000 -0.063 0.000 0.987 246 F HN -0.147 nan 8.300 nan 0.000 0.475 247 L N -0.027 120.903 121.223 -0.490 0.000 2.042 247 L HA -0.242 4.062 4.340 -0.060 0.000 0.210 247 L C 2.734 179.371 176.870 -0.389 0.000 1.076 247 L CA 1.765 56.315 54.840 -0.482 0.000 0.749 247 L CB -0.733 41.082 42.059 -0.408 0.000 0.893 247 L HN 0.145 nan 8.230 nan 0.000 0.432 248 R N 0.174 120.490 120.500 -0.306 0.000 2.066 248 R HA -0.160 4.144 4.340 -0.060 0.000 0.232 248 R C 2.405 178.503 176.300 -0.337 0.000 1.131 248 R CA 1.373 57.380 56.100 -0.155 0.000 0.955 248 R CB -0.242 30.115 30.300 0.095 0.000 0.851 248 R HN 0.328 nan 8.270 nan 0.000 0.432 249 A N 1.176 123.464 122.820 -0.886 0.000 1.892 249 A HA -0.178 4.106 4.320 -0.060 0.000 0.218 249 A C 2.197 179.350 177.584 -0.718 0.000 1.188 249 A CA 1.460 52.600 52.037 -1.495 0.000 0.631 249 A CB -0.671 17.375 19.000 -1.590 0.000 0.822 249 A HN 0.356 nan 8.150 nan 0.000 0.447 250 L N -1.518 119.331 121.223 -0.624 0.000 2.093 250 L HA -0.160 4.144 4.340 -0.060 0.000 0.208 250 L C 2.819 179.579 176.870 -0.183 0.000 1.085 250 L CA 1.671 56.269 54.840 -0.404 0.000 0.755 250 L CB -0.503 41.244 42.059 -0.521 0.000 0.904 250 L HN 0.464 nan 8.230 nan 0.000 0.435 251 R N 0.335 120.718 120.500 -0.195 0.000 2.073 251 R HA -0.188 4.116 4.340 -0.060 0.000 0.234 251 R C 1.926 178.211 176.300 -0.026 0.000 1.134 251 R CA 2.006 58.052 56.100 -0.089 0.000 0.952 251 R CB -0.094 30.158 30.300 -0.081 0.000 0.850 251 R HN 0.285 nan 8.270 nan 0.000 0.433 252 D N -0.661 119.738 120.400 -0.002 0.000 2.117 252 D HA -0.200 4.403 4.640 -0.060 0.000 0.197 252 D C 1.563 177.905 176.300 0.071 0.000 0.987 252 D CA 1.150 55.206 54.000 0.093 0.000 0.829 252 D CB -0.426 40.545 40.800 0.285 0.000 0.961 252 D HN 0.299 nan 8.370 nan 0.000 0.460 253 Y N 1.269 121.525 120.300 -0.074 0.000 2.128 253 Y HA -0.251 4.269 4.550 -0.050 0.000 0.284 253 Y C 2.594 178.469 175.900 -0.042 0.000 1.154 253 Y CA 1.982 60.047 58.100 -0.059 0.000 1.149 253 Y CB -0.424 37.967 38.460 -0.115 0.000 0.976 253 Y HN -0.100 nan 8.280 nan 0.000 0.505 254 S N -0.035 115.680 115.700 0.024 0.000 2.368 254 S HA -0.228 4.206 4.470 -0.060 0.000 0.225 254 S C 2.252 176.797 174.600 -0.092 0.000 1.030 254 S CA 1.347 59.525 58.200 -0.036 0.000 0.999 254 S CB -0.873 62.335 63.200 0.014 0.000 0.844 254 S HN 0.637 nan 8.310 nan 0.000 0.459 255 A N 1.774 124.559 122.820 -0.059 0.000 1.972 255 A HA 0.013 4.296 4.320 -0.060 0.000 0.219 255 A C 1.578 179.120 177.584 -0.071 0.000 1.169 255 A CA 0.763 52.772 52.037 -0.046 0.000 0.635 255 A CB -0.411 18.583 19.000 -0.011 0.000 0.810 255 A HN 0.602 nan 8.150 nan 0.000 0.446 256 R N 0.000 120.430 120.500 -0.117 0.000 2.786 256 R HA 0.000 4.304 4.340 -0.060 0.000 0.208 256 R CA 0.000 56.020 56.100 -0.134 0.000 0.921 256 R CB 0.000 30.214 30.300 -0.143 0.000 0.687 256 R HN 0.000 nan 8.270 nan 0.000 0.535