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_B 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 0.000 174.625 174.600 0.041 0.000 1.055 29 S CA 0.000 58.214 58.200 0.024 0.000 1.107 29 S CB 0.000 63.212 63.200 0.021 0.000 0.593 30 D N 3.507 123.939 120.400 0.053 0.000 2.508 30 D HA 0.332 4.976 4.640 0.006 0.000 0.224 30 D C -0.134 176.270 176.300 0.174 0.000 1.171 30 D CA -0.040 54.018 54.000 0.097 0.000 1.006 30 D CB -0.237 40.603 40.800 0.066 0.000 1.073 30 D HN 0.609 nan 8.370 nan 0.000 0.513 31 L N 3.745 125.036 121.223 0.113 0.000 2.357 31 L HA 0.427 4.771 4.340 0.006 0.000 0.273 31 L C -1.719 175.159 176.870 0.013 0.000 1.080 31 L CA -2.036 52.831 54.840 0.045 0.000 0.803 31 L CB 1.042 43.115 42.059 0.023 0.000 1.174 31 L HN 0.219 nan 8.230 nan 0.000 0.443 32 P HA 0.089 nan 4.420 nan 0.000 0.266 32 P C 0.007 177.276 177.300 -0.051 0.000 1.195 32 P CA -0.025 62.898 63.100 -0.294 0.000 0.768 32 P CB 0.589 31.984 31.700 -0.508 0.000 0.838 33 R N 1.006 121.518 120.500 0.020 0.000 2.073 33 R HA -0.044 4.299 4.340 0.006 0.000 0.229 33 R C 0.850 177.212 176.300 0.104 0.000 1.120 33 R CA 1.048 57.187 56.100 0.065 0.000 0.967 33 R CB -0.134 30.208 30.300 0.069 0.000 0.862 33 R HN 0.650 nan 8.270 nan 0.000 0.436 34 H N -0.261 118.784 119.070 -0.042 0.000 2.823 34 H HA 0.369 4.930 4.556 0.007 0.000 0.332 34 H C -1.454 173.833 175.328 -0.070 0.000 0.980 34 H CA -0.698 55.320 56.048 -0.049 0.000 1.286 34 H CB 1.209 30.934 29.762 -0.062 0.000 1.541 34 H HN -0.024 nan 8.280 nan 0.000 0.521 35 I N 4.701 125.398 120.570 0.212 0.000 2.377 35 I HA 0.597 4.770 4.170 0.006 0.000 0.293 35 I C -0.939 175.231 176.117 0.089 0.000 0.987 35 I CA -0.518 60.817 61.300 0.058 0.000 1.185 35 I CB 0.921 38.977 38.000 0.093 0.000 1.341 35 I HN 0.701 nan 8.210 nan 0.000 0.455 36 A N 7.088 129.890 122.820 -0.030 0.000 2.342 36 A HA 0.767 5.090 4.320 0.006 0.000 0.323 36 A C -1.371 176.305 177.584 0.153 0.000 1.125 36 A CA -0.471 51.601 52.037 0.059 0.000 0.785 36 A CB 1.605 20.517 19.000 -0.146 0.000 1.221 36 A HN 0.465 nan 8.150 nan 0.000 0.463 37 V N 3.016 123.023 119.914 0.155 0.000 2.483 37 V HA 0.381 4.505 4.120 0.006 0.000 0.297 37 V C -0.894 175.059 176.094 -0.235 0.000 1.027 37 V CA -0.302 61.964 62.300 -0.057 0.000 0.855 37 V CB 1.322 33.025 31.823 -0.200 0.000 0.995 37 V HN 0.730 nan 8.190 nan 0.000 0.424 38 L N 4.446 125.529 121.223 -0.234 0.000 2.262 38 L HA 0.387 4.731 4.340 0.006 0.000 0.288 38 L C 0.153 176.793 176.870 -0.383 0.000 1.035 38 L CA 0.085 54.728 54.840 -0.328 0.000 0.820 38 L CB 1.052 43.032 42.059 -0.131 0.000 1.204 38 L HN 0.687 nan 8.230 nan 0.000 0.424 39 C N 1.741 120.682 119.300 -0.599 0.000 2.861 39 C HA 0.191 4.655 4.460 0.006 0.000 0.542 39 C C 0.705 175.514 174.990 -0.301 0.000 1.074 39 C CA -0.835 57.654 59.018 -0.881 0.000 1.232 39 C CB -1.742 25.167 27.740 -1.385 0.000 1.433 39 C HN 0.621 nan 8.230 nan 0.000 0.606 40 D N 0.137 120.501 120.400 -0.059 0.000 2.283 40 D HA 0.459 5.103 4.640 0.006 0.000 0.248 40 D C 1.049 177.487 176.300 0.230 0.000 1.072 40 D CA 1.366 55.407 54.000 0.068 0.000 0.929 40 D CB 1.431 42.280 40.800 0.081 0.000 1.182 40 D HN 0.635 nan 8.370 nan 0.000 0.433 41 G N 2.367 111.288 108.800 0.202 0.000 2.148 41 G HA2 -0.245 3.718 3.960 0.006 0.000 0.203 41 G HA3 -0.245 3.718 3.960 0.006 0.000 0.203 41 G C 1.061 176.053 174.900 0.154 0.000 0.993 41 G CA 0.160 45.402 45.100 0.237 0.000 0.661 41 G HN 0.524 nan 8.290 nan 0.000 0.518 42 N N 0.369 119.157 118.700 0.147 0.000 2.084 42 N HA -0.070 4.673 4.740 0.006 0.000 0.190 42 N C 2.333 177.857 175.510 0.023 0.000 1.030 42 N CA 1.522 54.632 53.050 0.100 0.000 0.849 42 N CB -0.226 38.321 38.487 0.099 0.000 1.012 42 N HN 0.560 nan 8.380 nan 0.000 0.423 43 R N 0.908 121.344 120.500 -0.106 0.000 2.073 43 R HA 0.083 4.426 4.340 0.006 0.000 0.229 43 R C 2.374 178.644 176.300 -0.050 0.000 1.120 43 R CA 0.727 56.752 56.100 -0.125 0.000 0.967 43 R CB -0.123 30.082 30.300 -0.159 0.000 0.862 43 R HN 0.205 nan 8.270 nan 0.000 0.436 44 R N -0.347 120.100 120.500 -0.088 0.000 2.096 44 R HA -0.195 4.148 4.340 0.006 0.000 0.235 44 R C 1.937 178.073 176.300 -0.275 0.000 1.127 44 R CA 1.704 57.691 56.100 -0.188 0.000 0.968 44 R CB -0.329 29.815 30.300 -0.260 0.000 0.861 44 R HN 0.350 nan 8.270 nan 0.000 0.440 45 W N 1.219 122.245 121.300 -0.457 0.000 2.338 45 W HA -0.215 4.448 4.660 0.005 0.000 0.304 45 W C 2.170 178.701 176.519 0.021 0.000 1.212 45 W CA 1.873 59.094 57.345 -0.206 0.000 1.264 45 W CB -0.279 29.162 29.460 -0.033 0.000 1.142 45 W HN 0.087 nan 8.180 nan 0.000 0.512 46 A N 0.813 123.704 122.820 0.118 0.000 1.873 46 A HA -0.164 4.160 4.320 0.006 0.000 0.215 46 A C 2.084 179.656 177.584 -0.020 0.000 1.186 46 A CA 1.766 53.838 52.037 0.057 0.000 0.616 46 A CB -0.837 18.302 19.000 0.232 0.000 0.823 46 A HN 0.367 nan 8.150 nan 0.000 0.442 47 R N -0.688 119.786 120.500 -0.043 0.000 2.091 47 R HA -0.114 4.230 4.340 0.006 0.000 0.238 47 R C 2.616 178.845 176.300 -0.119 0.000 1.136 47 R CA 1.517 57.580 56.100 -0.063 0.000 0.959 47 R CB -0.536 29.736 30.300 -0.047 0.000 0.856 47 R HN 0.551 nan 8.270 nan 0.000 0.437 48 S N 0.361 115.969 115.700 -0.153 0.000 2.382 48 S HA -0.084 4.390 4.470 0.006 0.000 0.228 48 S C 1.760 176.227 174.600 -0.222 0.000 1.027 48 S CA 1.191 59.306 58.200 -0.142 0.000 0.991 48 S CB -0.014 63.142 63.200 -0.074 0.000 0.823 48 S HN 0.449 nan 8.310 nan 0.000 0.469 49 A N -0.306 122.288 122.820 -0.376 0.000 2.259 49 A HA 0.494 4.818 4.320 0.006 0.000 0.208 49 A C 1.500 178.763 177.584 -0.535 0.000 1.201 49 A CA 0.766 52.531 52.037 -0.453 0.000 0.824 49 A CB -1.089 17.518 19.000 -0.654 0.000 0.838 49 A HN 1.291 nan 8.150 nan 0.000 0.485 50 G N -1.824 106.749 108.800 -0.378 0.000 2.147 50 G HA2 -0.293 3.671 3.960 0.006 0.000 0.244 50 G HA3 -0.293 3.671 3.960 0.006 0.000 0.244 50 G C -0.153 174.487 174.900 -0.434 0.000 1.005 50 G CA 0.256 45.140 45.100 -0.360 0.000 0.713 50 G HN 0.498 nan 8.290 nan 0.000 0.515 51 Y N 0.705 120.911 120.300 -0.158 0.000 2.336 51 Y HA 0.366 4.920 4.550 0.006 0.000 0.335 51 Y C 1.405 177.256 175.900 -0.080 0.000 1.046 51 Y CA -0.448 57.578 58.100 -0.123 0.000 1.198 51 Y CB 0.983 39.397 38.460 -0.077 0.000 1.182 51 Y HN 0.042 nan 8.280 nan 0.000 0.502 52 D N 0.445 120.879 120.400 0.056 0.000 2.162 52 D HA -0.121 4.523 4.640 0.006 0.000 0.203 52 D C 0.115 176.445 176.300 0.049 0.000 0.967 52 D CA 1.281 55.297 54.000 0.026 0.000 0.840 52 D CB 0.092 40.893 40.800 0.001 0.000 0.972 52 D HN 0.499 nan 8.370 nan 0.000 0.482 53 D N 0.539 120.984 120.400 0.075 0.000 2.396 53 D HA 0.034 4.677 4.640 0.006 0.000 0.225 53 D C 1.438 177.799 176.300 0.101 0.000 1.121 53 D CA -0.296 53.748 54.000 0.075 0.000 0.853 53 D CB 1.411 42.253 40.800 0.070 0.000 1.043 53 D HN -0.121 nan 8.370 nan 0.000 0.500 54 V N 2.132 122.078 119.914 0.053 0.000 3.141 54 V HA -0.101 4.023 4.120 0.006 0.000 0.265 54 V C 2.049 178.081 176.094 -0.103 0.000 1.126 54 V CA 1.352 63.652 62.300 0.001 0.000 1.141 54 V CB -0.820 30.973 31.823 -0.051 0.000 0.743 54 V HN 0.509 nan 8.190 nan 0.000 0.492 55 S N 0.170 115.864 115.700 -0.011 0.000 2.402 55 S HA -0.335 4.139 4.470 0.006 0.000 0.233 55 S C 1.927 176.577 174.600 0.083 0.000 1.030 55 S CA 1.736 59.975 58.200 0.066 0.000 1.003 55 S CB -1.131 62.177 63.200 0.179 0.000 0.813 55 S HN 0.750 nan 8.310 nan 0.000 0.477 56 Y N 2.843 123.125 120.300 -0.031 0.000 2.207 56 Y HA 0.009 4.563 4.550 0.006 0.000 0.287 56 Y C 2.465 178.352 175.900 -0.023 0.000 1.156 56 Y CA 1.039 59.109 58.100 -0.050 0.000 1.182 56 Y CB -1.076 37.293 38.460 -0.151 0.000 0.979 56 Y HN 0.321 nan 8.280 nan 0.000 0.521 57 G N -1.033 107.765 108.800 -0.004 0.000 2.442 57 G HA2 -0.324 3.639 3.960 0.006 0.000 0.219 57 G HA3 -0.324 3.639 3.960 0.006 0.000 0.219 57 G C 1.305 176.131 174.900 -0.125 0.000 1.141 57 G CA 1.234 46.331 45.100 -0.006 0.000 0.763 57 G HN 0.477 nan 8.290 nan 0.000 0.554 58 Y N 0.831 121.113 120.300 -0.029 0.000 2.242 58 Y HA 0.005 4.559 4.550 0.005 0.000 0.291 58 Y C 2.992 178.830 175.900 -0.104 0.000 1.137 58 Y CA 0.938 59.011 58.100 -0.044 0.000 1.181 58 Y CB -0.376 38.070 38.460 -0.023 0.000 0.989 58 Y HN 0.117 nan 8.280 nan 0.000 0.527 59 R N -1.126 119.357 120.500 -0.028 0.000 2.075 59 R HA -0.169 4.175 4.340 0.006 0.000 0.232 59 R C 2.197 178.351 176.300 -0.244 0.000 1.126 59 R CA 1.588 57.608 56.100 -0.132 0.000 0.963 59 R CB -0.451 29.745 30.300 -0.172 0.000 0.858 59 R HN 0.267 nan 8.270 nan 0.000 0.435 60 M N 0.457 119.794 119.600 -0.439 0.000 2.132 60 M HA -0.010 4.474 4.480 0.006 0.000 0.263 60 M C 2.031 178.134 176.300 -0.328 0.000 1.065 60 M CA 1.721 56.733 55.300 -0.480 0.000 1.122 60 M CB -0.548 31.567 32.600 -0.807 0.000 1.365 60 M HN 0.184 nan 8.290 nan 0.000 0.411 61 G N -0.868 107.825 108.800 -0.179 0.000 2.422 61 G HA2 -0.127 3.836 3.960 0.006 0.000 0.218 61 G HA3 -0.127 3.836 3.960 0.006 0.000 0.218 61 G C 1.549 176.576 174.900 0.211 0.000 1.146 61 G CA 0.969 46.144 45.100 0.125 0.000 0.769 61 G HN 0.650 nan 8.290 nan 0.000 0.547 62 A N 1.239 124.104 122.820 0.075 0.000 1.902 62 A HA 0.264 4.588 4.320 0.006 0.000 0.217 62 A C 2.831 180.426 177.584 0.019 0.000 1.181 62 A CA 2.231 54.298 52.037 0.051 0.000 0.623 62 A CB -0.823 18.181 19.000 0.007 0.000 0.818 62 A HN 0.792 nan 8.150 nan 0.000 0.443 63 A N -0.432 122.360 122.820 -0.046 0.000 1.940 63 A HA -0.163 4.160 4.320 0.006 0.000 0.219 63 A C 2.118 179.646 177.584 -0.093 0.000 1.176 63 A CA 1.790 53.783 52.037 -0.074 0.000 0.631 63 A CB -0.346 18.589 19.000 -0.108 0.000 0.814 63 A HN 0.386 nan 8.150 nan 0.000 0.446 64 K N -0.481 119.850 120.400 -0.116 0.000 2.155 64 K HA 0.034 4.357 4.320 0.006 0.000 0.203 64 K C 1.845 178.435 176.600 -0.016 0.000 1.052 64 K CA 0.936 57.091 56.287 -0.220 0.000 0.948 64 K CB -0.415 31.744 32.500 -0.569 0.000 0.728 64 K HN 0.594 nan 8.250 nan 0.000 0.448 65 I N 1.186 121.915 120.570 0.266 0.000 2.163 65 I HA -0.317 3.857 4.170 0.006 0.000 0.243 65 I C 2.467 178.618 176.117 0.058 0.000 1.085 65 I CA 1.356 62.810 61.300 0.258 0.000 1.347 65 I CB -0.383 37.711 38.000 0.158 0.000 1.044 65 I HN 0.076 nan 8.210 nan 0.000 0.408 66 A N 0.086 122.916 122.820 0.016 0.000 1.908 66 A HA -0.216 4.107 4.320 0.006 0.000 0.218 66 A C 2.260 179.781 177.584 -0.104 0.000 1.181 66 A CA 1.598 53.646 52.037 0.019 0.000 0.627 66 A CB -0.460 18.543 19.000 0.006 0.000 0.818 66 A HN 0.362 nan 8.150 nan 0.000 0.445 67 E N -0.978 119.046 120.200 -0.294 0.000 2.072 67 E HA -0.205 4.149 4.350 0.006 0.000 0.191 67 E C 1.963 177.761 176.600 -1.336 0.000 0.985 67 E CA 1.587 57.595 56.400 -0.653 0.000 0.801 67 E CB -0.431 28.908 29.700 -0.601 0.000 0.750 67 E HN 0.636 nan 8.360 nan 0.000 0.452 68 M N 0.765 119.712 119.600 -1.088 0.000 2.108 68 M HA -0.151 4.333 4.480 0.006 0.000 0.261 68 M C 2.029 178.077 176.300 -0.419 0.000 1.066 68 M CA 1.431 56.237 55.300 -0.824 0.000 1.107 68 M CB -0.414 32.156 32.600 -0.049 0.000 1.356 68 M HN 0.026 nan 8.290 nan 0.000 0.406 69 L N -0.976 120.121 121.223 -0.210 0.000 2.093 69 L HA -0.162 4.181 4.340 0.006 0.000 0.208 69 L C 2.698 179.452 176.870 -0.193 0.000 1.085 69 L CA 1.443 56.227 54.840 -0.092 0.000 0.755 69 L CB -0.774 41.306 42.059 0.036 0.000 0.904 69 L HN 0.374 nan 8.230 nan 0.000 0.435 70 R N -0.125 120.339 120.500 -0.060 0.000 2.083 70 R HA -0.216 4.127 4.340 0.006 0.000 0.237 70 R C 2.261 178.555 176.300 -0.011 0.000 1.137 70 R CA 2.040 58.166 56.100 0.044 0.000 0.951 70 R CB -0.250 30.074 30.300 0.040 0.000 0.851 70 R HN 0.314 nan 8.270 nan 0.000 0.434 71 W N 0.238 121.430 121.300 -0.181 0.000 2.338 71 W HA -0.174 4.489 4.660 0.005 0.000 0.304 71 W C 2.416 178.759 176.519 -0.292 0.000 1.212 71 W CA 0.079 57.248 57.345 -0.294 0.000 1.264 71 W CB -1.515 27.564 29.460 -0.636 0.000 1.142 71 W HN 0.232 nan 8.180 nan 0.000 0.512 72 C N -1.546 117.684 119.300 -0.116 0.000 2.432 72 C HA -0.208 4.256 4.460 0.006 0.000 0.277 72 C C 2.668 177.519 174.990 -0.231 0.000 1.249 72 C CA 1.433 60.458 59.018 0.012 0.000 1.725 72 C CB -1.711 26.091 27.740 0.103 0.000 2.028 72 C HN 0.434 nan 8.230 nan 0.000 0.477 73 H N 0.736 119.297 119.070 -0.847 0.000 2.293 73 H HA -0.147 4.412 4.556 0.006 0.000 0.300 73 H C 2.155 177.292 175.328 -0.318 0.000 1.082 73 H CA 1.735 57.182 56.048 -1.003 0.000 1.308 73 H CB -0.105 29.011 29.762 -1.077 0.000 1.375 73 H HN 0.556 nan 8.280 nan 0.000 0.495 74 E N 0.145 120.191 120.200 -0.256 0.000 2.153 74 E HA -0.124 4.230 4.350 0.006 0.000 0.194 74 E C 2.200 178.770 176.600 -0.050 0.000 0.988 74 E CA 0.627 56.915 56.400 -0.186 0.000 0.811 74 E CB 0.004 29.667 29.700 -0.063 0.000 0.746 74 E HN 0.534 nan 8.360 nan 0.000 0.466 75 A N 0.164 123.014 122.820 0.049 0.000 2.119 75 A HA 0.153 4.476 4.320 0.006 0.000 0.216 75 A C 1.796 179.423 177.584 0.072 0.000 1.152 75 A CA 1.037 53.145 52.037 0.119 0.000 0.708 75 A CB -0.185 18.986 19.000 0.285 0.000 0.805 75 A HN 0.352 nan 8.150 nan 0.000 0.460 76 G N -1.186 107.640 108.800 0.043 0.000 2.134 76 G HA2 -0.178 3.785 3.960 0.006 0.000 0.209 76 G HA3 -0.178 3.785 3.960 0.006 0.000 0.209 76 G C 0.063 175.030 174.900 0.111 0.000 0.993 76 G CA 0.013 45.153 45.100 0.067 0.000 0.669 76 G HN 0.418 nan 8.290 nan 0.000 0.519 77 I N 0.985 121.636 120.570 0.135 0.000 2.556 77 I HA 0.150 4.323 4.170 0.006 0.000 0.284 77 I C 1.593 177.893 176.117 0.305 0.000 1.114 77 I CA -0.037 61.378 61.300 0.192 0.000 1.418 77 I CB 0.809 38.946 38.000 0.228 0.000 1.394 77 I HN 0.242 nan 8.210 nan 0.000 0.552 78 E N 4.674 125.013 120.200 0.232 0.000 2.170 78 E HA 0.009 4.363 4.350 0.006 0.000 0.191 78 E C -0.255 176.442 176.600 0.162 0.000 0.981 78 E CA 0.717 57.261 56.400 0.240 0.000 0.830 78 E CB 0.337 30.117 29.700 0.134 0.000 0.775 78 E HN 0.328 nan 8.360 nan 0.000 0.470 79 L N -0.272 120.965 121.223 0.022 0.000 2.464 79 L HA 0.579 4.923 4.340 0.006 0.000 0.266 79 L C -1.926 174.862 176.870 -0.137 0.000 0.965 79 L CA -0.732 53.961 54.840 -0.245 0.000 0.833 79 L CB 2.035 43.826 42.059 -0.446 0.000 1.296 79 L HN -0.119 nan 8.230 nan 0.000 0.405 80 A N 2.578 125.255 122.820 -0.238 0.000 2.371 80 A HA 0.852 5.175 4.320 0.006 0.000 0.311 80 A C -0.790 176.769 177.584 -0.043 0.000 1.068 80 A CA -0.448 51.587 52.037 -0.004 0.000 0.744 80 A CB 1.401 20.450 19.000 0.081 0.000 1.239 80 A HN 0.644 nan 8.150 nan 0.000 0.435 81 T N 2.177 116.805 114.554 0.122 0.000 2.779 81 T HA 0.557 4.911 4.350 0.006 0.000 0.280 81 T C -0.140 174.642 174.700 0.138 0.000 0.987 81 T CA -0.348 61.818 62.100 0.111 0.000 0.966 81 T CB 0.973 69.945 68.868 0.172 0.000 0.933 81 T HN 1.242 nan 8.240 nan 0.000 0.442 82 V N 1.944 121.889 119.914 0.052 0.000 2.459 82 V HA 0.527 4.651 4.120 0.006 0.000 0.295 82 V C -0.747 175.317 176.094 -0.051 0.000 1.029 82 V CA -1.162 61.117 62.300 -0.036 0.000 0.874 82 V CB 1.175 32.941 31.823 -0.095 0.000 0.985 82 V HN 0.920 nan 8.190 nan 0.000 0.438 83 Y N 4.438 124.478 120.300 -0.434 0.000 2.504 83 Y HA 0.428 4.981 4.550 0.005 0.000 0.351 83 Y C 0.830 176.499 175.900 -0.385 0.000 0.988 83 Y CA -0.776 56.980 58.100 -0.573 0.000 1.239 83 Y CB 1.179 38.953 38.460 -1.144 0.000 1.128 83 Y HN 0.752 nan 8.280 nan 0.000 0.525 84 L N 5.477 126.700 121.223 -0.001 0.000 2.316 84 L HA 0.143 4.486 4.340 0.006 0.000 0.207 84 L C -0.781 175.983 176.870 -0.176 0.000 1.070 84 L CA 0.301 55.066 54.840 -0.124 0.000 0.820 84 L CB 0.409 42.421 42.059 -0.078 0.000 0.992 84 L HN 0.447 nan 8.230 nan 0.000 0.466 85 L N 0.065 121.233 121.223 -0.092 0.000 2.639 85 L HA 0.283 4.627 4.340 0.006 0.000 0.264 85 L C -0.171 176.702 176.870 0.006 0.000 0.948 85 L CA -0.218 54.548 54.840 -0.122 0.000 0.912 85 L CB 1.787 43.800 42.059 -0.076 0.000 1.294 85 L HN 0.033 nan 8.230 nan 0.000 0.412 86 S N 1.129 116.745 115.700 -0.141 0.000 2.632 86 S HA 0.396 4.870 4.470 0.006 0.000 0.271 86 S C 1.299 175.935 174.600 0.059 0.000 1.260 86 S CA 0.224 58.467 58.200 0.071 0.000 1.010 86 S CB 1.278 64.440 63.200 -0.064 0.000 0.965 86 S HN 0.845 nan 8.310 nan 0.000 0.534 87 T N -1.154 113.462 114.554 0.102 0.000 2.759 87 T HA -0.199 4.154 4.350 0.006 0.000 0.269 87 T C 1.449 176.163 174.700 0.024 0.000 1.042 87 T CA 1.606 63.736 62.100 0.050 0.000 1.140 87 T CB -0.804 68.089 68.868 0.043 0.000 0.864 87 T HN 0.811 nan 8.240 nan 0.000 0.455 88 E N 1.701 121.917 120.200 0.026 0.000 2.110 88 E HA -0.170 4.183 4.350 0.006 0.000 0.193 88 E C 1.970 178.563 176.600 -0.012 0.000 0.988 88 E CA 1.276 57.682 56.400 0.009 0.000 0.804 88 E CB -0.345 29.363 29.700 0.014 0.000 0.745 88 E HN 0.757 nan 8.360 nan 0.000 0.458 89 N N 0.049 118.726 118.700 -0.039 0.000 2.364 89 N HA -0.119 4.624 4.740 0.006 0.000 0.183 89 N C 1.455 176.941 175.510 -0.040 0.000 1.022 89 N CA 0.455 53.471 53.050 -0.057 0.000 0.883 89 N CB -0.015 38.402 38.487 -0.116 0.000 0.965 89 N HN 0.179 nan 8.380 nan 0.000 0.438 90 L N 0.658 121.865 121.223 -0.027 0.000 2.551 90 L HA -0.083 4.261 4.340 0.006 0.000 0.228 90 L C 1.466 178.331 176.870 -0.008 0.000 1.153 90 L CA 0.709 55.537 54.840 -0.019 0.000 0.851 90 L CB -0.157 41.895 42.059 -0.010 0.000 0.959 90 L HN 0.210 nan 8.230 nan 0.000 0.451 91 Q N -0.310 119.488 119.800 -0.003 0.000 2.403 91 Q HA 0.090 4.434 4.340 0.006 0.000 0.203 91 Q C 0.421 176.426 176.000 0.009 0.000 0.932 91 Q CA 0.009 55.815 55.803 0.004 0.000 0.945 91 Q CB 0.287 29.029 28.738 0.007 0.000 1.045 91 Q HN 0.467 nan 8.270 nan 0.000 0.511 92 R N 1.249 121.754 120.500 0.009 0.000 2.583 92 R HA 0.072 4.415 4.340 0.006 0.000 0.268 92 R C 0.118 176.431 176.300 0.023 0.000 1.101 92 R CA -0.630 55.483 56.100 0.022 0.000 1.180 92 R CB 0.349 30.670 30.300 0.036 0.000 1.128 92 R HN 0.082 nan 8.270 nan 0.000 0.568 93 D N 1.188 121.608 120.400 0.032 0.000 2.571 93 D HA -0.068 4.576 4.640 0.006 0.000 0.231 93 D C -1.577 174.740 176.300 0.028 0.000 1.133 93 D CA -0.942 53.076 54.000 0.030 0.000 0.862 93 D CB 0.999 41.822 40.800 0.039 0.000 1.179 93 D HN 0.171 nan 8.370 nan 0.000 0.474 94 P HA -0.118 nan 4.420 nan 0.000 0.215 94 P C 0.653 177.966 177.300 0.022 0.000 1.153 94 P CA 1.102 64.211 63.100 0.016 0.000 0.853 94 P CB 0.256 31.964 31.700 0.013 0.000 0.788 95 D N -0.988 119.429 120.400 0.029 0.000 2.117 95 D HA -0.165 4.478 4.640 0.006 0.000 0.197 95 D C 2.016 178.348 176.300 0.053 0.000 0.987 95 D CA 1.047 55.069 54.000 0.037 0.000 0.829 95 D CB -0.497 40.326 40.800 0.038 0.000 0.961 95 D HN 0.292 nan 8.370 nan 0.000 0.460 96 E N -0.315 119.926 120.200 0.068 0.000 2.047 96 E HA -0.161 4.193 4.350 0.006 0.000 0.191 96 E C 1.968 178.616 176.600 0.079 0.000 0.987 96 E CA 0.490 56.958 56.400 0.114 0.000 0.799 96 E CB -0.056 29.727 29.700 0.137 0.000 0.752 96 E HN 0.097 nan 8.360 nan 0.000 0.449 97 L N 0.804 122.046 121.223 0.032 0.000 2.083 97 L HA -0.075 4.268 4.340 0.006 0.000 0.209 97 L C 2.216 179.068 176.870 -0.030 0.000 1.083 97 L CA 2.058 56.885 54.840 -0.020 0.000 0.752 97 L CB -0.744 41.305 42.059 -0.017 0.000 0.899 97 L HN 0.190 nan 8.230 nan 0.000 0.433 98 A N -0.492 122.326 122.820 -0.003 0.000 1.883 98 A HA -0.163 4.161 4.320 0.006 0.000 0.217 98 A C 2.469 180.050 177.584 -0.005 0.000 1.186 98 A CA 2.074 54.108 52.037 -0.004 0.000 0.624 98 A CB -1.251 17.754 19.000 0.008 0.000 0.822 98 A HN 0.550 nan 8.150 nan 0.000 0.444 99 A N -0.499 122.332 122.820 0.019 0.000 1.883 99 A HA -0.074 4.250 4.320 0.006 0.000 0.217 99 A C 2.160 179.736 177.584 -0.012 0.000 1.186 99 A CA 1.860 53.918 52.037 0.034 0.000 0.624 99 A CB -0.764 18.292 19.000 0.094 0.000 0.822 99 A HN 0.810 nan 8.150 nan 0.000 0.444 100 L N -0.019 121.157 121.223 -0.080 0.000 2.012 100 L HA -0.161 4.183 4.340 0.006 0.000 0.210 100 L C 2.231 178.987 176.870 -0.190 0.000 1.073 100 L CA 1.947 56.620 54.840 -0.279 0.000 0.748 100 L CB -0.486 41.265 42.059 -0.513 0.000 0.891 100 L HN 0.448 nan 8.230 nan 0.000 0.431 101 I N -0.708 119.788 120.570 -0.123 0.000 2.252 101 I HA -0.209 3.965 4.170 0.006 0.000 0.245 101 I C 2.404 178.484 176.117 -0.063 0.000 1.102 101 I CA 0.892 62.139 61.300 -0.089 0.000 1.385 101 I CB -0.384 37.579 38.000 -0.062 0.000 1.064 101 I HN 0.296 nan 8.210 nan 0.000 0.414 102 E N 0.769 120.943 120.200 -0.044 0.000 2.077 102 E HA -0.174 4.180 4.350 0.006 0.000 0.193 102 E C 2.286 178.868 176.600 -0.030 0.000 0.989 102 E CA 1.283 57.667 56.400 -0.028 0.000 0.800 102 E CB -0.217 29.477 29.700 -0.011 0.000 0.746 102 E HN 0.525 nan 8.360 nan 0.000 0.452 103 I N 0.805 121.353 120.570 -0.037 0.000 2.226 103 I HA -0.267 3.906 4.170 0.006 0.000 0.245 103 I C 2.434 178.522 176.117 -0.048 0.000 1.100 103 I CA 0.916 62.196 61.300 -0.033 0.000 1.374 103 I CB -0.243 37.743 38.000 -0.024 0.000 1.057 103 I HN 0.030 nan 8.210 nan 0.000 0.413 104 I N 0.241 120.765 120.570 -0.077 0.000 2.226 104 I HA -0.291 3.882 4.170 0.006 0.000 0.245 104 I C 2.516 178.605 176.117 -0.048 0.000 1.100 104 I CA 1.593 62.849 61.300 -0.073 0.000 1.374 104 I CB -0.535 37.407 38.000 -0.096 0.000 1.057 104 I HN 0.252 nan 8.210 nan 0.000 0.413 105 T N 0.019 114.547 114.554 -0.043 0.000 2.684 105 T HA -0.189 4.164 4.350 0.006 0.000 0.267 105 T C 1.512 176.196 174.700 -0.027 0.000 1.036 105 T CA 1.602 63.683 62.100 -0.032 0.000 1.148 105 T CB -0.341 68.510 68.868 -0.028 0.000 0.863 105 T HN 0.311 nan 8.240 nan 0.000 0.436 106 D N 0.804 121.189 120.400 -0.025 0.000 2.104 106 D HA -0.066 4.577 4.640 0.006 0.000 0.194 106 D C 2.300 178.588 176.300 -0.020 0.000 0.994 106 D CA 0.646 54.633 54.000 -0.022 0.000 0.830 106 D CB -0.673 40.116 40.800 -0.018 0.000 0.959 106 D HN 0.178 nan 8.370 nan 0.000 0.452 107 V N 0.736 120.639 119.914 -0.018 0.000 2.287 107 V HA -0.227 3.896 4.120 0.006 0.000 0.248 107 V C 2.647 178.742 176.094 0.002 0.000 1.053 107 V CA 1.210 63.506 62.300 -0.006 0.000 1.027 107 V CB -0.411 31.406 31.823 -0.009 0.000 0.646 107 V HN 0.066 nan 8.190 nan 0.000 0.447 108 V N -0.423 119.486 119.914 -0.008 0.000 2.358 108 V HA -0.234 3.890 4.120 0.006 0.000 0.246 108 V C 2.355 178.444 176.094 -0.009 0.000 1.047 108 V CA 1.922 64.221 62.300 -0.002 0.000 1.035 108 V CB -0.670 31.145 31.823 -0.013 0.000 0.658 108 V HN 0.615 nan 8.190 nan 0.000 0.452 109 E N -0.055 120.132 120.200 -0.021 0.000 2.077 109 E HA -0.283 4.071 4.350 0.006 0.000 0.193 109 E C 2.253 178.823 176.600 -0.049 0.000 0.989 109 E CA 1.480 57.859 56.400 -0.034 0.000 0.800 109 E CB -0.101 29.579 29.700 -0.033 0.000 0.746 109 E HN 0.708 nan 8.360 nan 0.000 0.452 110 E N 0.933 121.107 120.200 -0.043 0.000 2.051 110 E HA -0.203 4.151 4.350 0.006 0.000 0.192 110 E C 2.106 178.657 176.600 -0.083 0.000 0.991 110 E CA 0.937 57.297 56.400 -0.065 0.000 0.799 110 E CB -0.060 29.614 29.700 -0.043 0.000 0.748 110 E HN 0.208 nan 8.360 nan 0.000 0.449 111 I N 0.514 121.086 120.570 0.005 0.000 2.264 111 I HA -0.318 3.855 4.170 0.006 0.000 0.248 111 I C 2.039 178.169 176.117 0.021 0.000 1.111 111 I CA 0.752 62.121 61.300 0.114 0.000 1.382 111 I CB -0.114 38.005 38.000 0.198 0.000 1.060 111 I HN 0.328 nan 8.210 nan 0.000 0.418 112 C N 1.204 120.488 119.300 -0.027 0.000 2.626 112 C HA 0.403 4.867 4.460 0.006 0.000 0.266 112 C C 1.491 176.402 174.990 -0.131 0.000 1.317 112 C CA -0.996 57.990 59.018 -0.053 0.000 1.716 112 C CB -1.857 25.864 27.740 -0.031 0.000 1.819 112 C HN 0.398 nan 8.230 nan 0.000 0.578 113 A N 2.402 125.107 122.820 -0.191 0.000 2.546 113 A HA 0.248 4.571 4.320 0.006 0.000 0.243 113 A C -0.743 176.661 177.584 -0.301 0.000 1.063 113 A CA -0.322 51.582 52.037 -0.222 0.000 0.757 113 A CB 0.027 18.884 19.000 -0.238 0.000 0.991 113 A HN 0.325 nan 8.150 nan 0.000 0.503 114 P HA -0.184 nan 4.420 nan 0.000 0.217 114 P C 1.503 178.401 177.300 -0.669 0.000 1.148 114 P CA 2.005 64.887 63.100 -0.364 0.000 0.828 114 P CB 0.131 31.696 31.700 -0.224 0.000 0.783 115 A N -0.548 121.986 122.820 -0.476 0.000 2.070 115 A HA -0.193 4.131 4.320 0.006 0.000 0.220 115 A C 2.097 179.397 177.584 -0.473 0.000 1.159 115 A CA 1.483 53.264 52.037 -0.426 0.000 0.656 115 A CB -1.124 17.744 19.000 -0.220 0.000 0.800 115 A HN 0.137 nan 8.150 nan 0.000 0.453 116 N N -0.611 117.719 118.700 -0.616 0.000 2.216 116 N HA -0.097 4.647 4.740 0.006 0.000 0.183 116 N C -0.151 175.059 175.510 -0.500 0.000 1.017 116 N CA 1.070 53.615 53.050 -0.842 0.000 0.861 116 N CB -0.374 37.177 38.487 -1.561 0.000 0.986 116 N HN 0.620 nan 8.380 nan 0.000 0.428 117 H N -1.778 117.137 119.070 -0.258 0.000 2.713 117 H HA -0.165 4.395 4.556 0.006 0.000 0.311 117 H C -0.752 174.630 175.328 0.090 0.000 1.175 117 H CA 0.631 56.642 56.048 -0.061 0.000 1.143 117 H CB -1.937 27.820 29.762 -0.009 0.000 1.434 117 H HN 0.285 nan 8.280 nan 0.000 0.418 118 W N 0.793 122.068 121.300 -0.043 0.000 2.438 118 W HA 0.455 5.119 4.660 0.007 0.000 0.324 118 W C 0.809 177.245 176.519 -0.139 0.000 1.119 118 W CA -0.939 56.341 57.345 -0.108 0.000 1.221 118 W CB 1.169 30.585 29.460 -0.073 0.000 1.253 118 W HN 0.045 nan 8.180 nan 0.000 0.555 119 S N 2.043 117.737 115.700 -0.010 0.000 2.465 119 S HA 0.588 5.061 4.470 0.006 0.000 0.279 119 S C -0.756 173.834 174.600 -0.016 0.000 1.201 119 S CA -0.366 57.821 58.200 -0.023 0.000 1.053 119 S CB 0.121 63.302 63.200 -0.032 0.000 0.953 119 S HN 0.203 nan 8.310 nan 0.000 0.488 120 V N 5.989 125.910 119.914 0.012 0.000 2.715 120 V HA 0.670 4.793 4.120 0.006 0.000 0.310 120 V C 0.083 176.169 176.094 -0.012 0.000 1.054 120 V CA -0.962 61.334 62.300 -0.007 0.000 0.928 120 V CB 1.862 33.697 31.823 0.019 0.000 1.007 120 V HN 0.878 nan 8.190 nan 0.000 0.437 121 R N 1.244 121.723 120.500 -0.035 0.000 2.621 121 R HA 0.563 4.907 4.340 0.006 0.000 0.284 121 R C -0.931 175.338 176.300 -0.053 0.000 0.998 121 R CA -0.403 55.677 56.100 -0.033 0.000 0.895 121 R CB 2.135 32.414 30.300 -0.036 0.000 1.195 121 R HN 0.788 nan 8.270 nan 0.000 0.450 122 T N 2.901 117.423 114.554 -0.054 0.000 2.832 122 T HA 0.249 4.603 4.350 0.006 0.000 0.296 122 T C -0.516 174.074 174.700 -0.184 0.000 0.968 122 T CA -0.229 61.813 62.100 -0.097 0.000 1.107 122 T CB 1.160 69.980 68.868 -0.081 0.000 0.916 122 T HN 0.224 nan 8.240 nan 0.000 0.517 123 V N 3.595 123.353 119.914 -0.259 0.000 2.304 123 V HA 0.773 4.897 4.120 0.006 0.000 0.278 123 V C 0.626 176.384 176.094 -0.559 0.000 1.018 123 V CA 0.061 62.084 62.300 -0.462 0.000 0.814 123 V CB 0.321 32.007 31.823 -0.229 0.000 1.021 123 V HN 1.258 nan 8.190 nan 0.000 0.440 124 G N 4.054 112.085 108.800 -1.280 0.000 2.334 124 G HA2 0.105 4.069 3.960 0.006 0.000 0.315 124 G HA3 0.105 4.069 3.960 0.006 0.000 0.315 124 G C -1.687 173.048 174.900 -0.276 0.000 1.284 124 G CA -0.632 44.139 45.100 -0.548 0.000 0.985 124 G HN 0.549 nan 8.290 nan 0.000 0.504 125 D N 0.464 120.855 120.400 -0.015 0.000 2.454 125 D HA 0.489 5.133 4.640 0.006 0.000 0.225 125 D C 1.695 178.005 176.300 0.016 0.000 1.081 125 D CA -0.609 53.421 54.000 0.050 0.000 0.864 125 D CB 0.819 41.668 40.800 0.083 0.000 1.040 125 D HN 0.340 nan 8.370 nan 0.000 0.517 126 L N 2.650 123.876 121.223 0.005 0.000 2.456 126 L HA 0.069 4.412 4.340 0.006 0.000 0.224 126 L C 2.274 179.147 176.870 0.004 0.000 1.148 126 L CA 0.656 55.495 54.840 -0.002 0.000 0.825 126 L CB -0.025 42.029 42.059 -0.008 0.000 0.937 126 L HN 0.467 nan 8.230 nan 0.000 0.450 127 G N 0.241 109.049 108.800 0.013 0.000 2.498 127 G HA2 -0.167 3.797 3.960 0.006 0.000 0.219 127 G HA3 -0.167 3.797 3.960 0.006 0.000 0.219 127 G C 1.505 176.410 174.900 0.008 0.000 1.119 127 G CA 0.266 45.373 45.100 0.011 0.000 0.766 127 G HN 0.330 nan 8.290 nan 0.000 0.552 128 L N 0.421 121.649 121.223 0.009 0.000 2.554 128 L HA 0.250 4.594 4.340 0.006 0.000 0.226 128 L C 2.196 179.065 176.870 -0.002 0.000 1.137 128 L CA 0.259 55.103 54.840 0.006 0.000 0.863 128 L CB -0.018 42.048 42.059 0.012 0.000 0.985 128 L HN 0.425 nan 8.230 nan 0.000 0.451 129 I N -3.367 117.199 120.570 -0.006 0.000 4.018 129 I HA 0.535 4.709 4.170 0.006 0.000 0.337 129 I C 0.627 176.736 176.117 -0.013 0.000 1.327 129 I CA -0.221 61.071 61.300 -0.014 0.000 1.100 129 I CB 0.218 38.206 38.000 -0.021 0.000 1.025 129 I HN 0.037 nan 8.210 nan 0.000 0.396 130 G N 1.526 110.321 108.800 -0.008 0.000 2.712 130 G HA2 -0.155 3.809 3.960 0.006 0.000 0.686 130 G HA3 -0.155 3.809 3.960 0.006 0.000 0.686 130 G C 0.068 174.964 174.900 -0.007 0.000 1.181 130 G CA -0.244 44.851 45.100 -0.007 0.000 0.762 130 G HN 0.169 nan 8.290 nan 0.000 0.641 131 E N 0.378 120.575 120.200 -0.005 0.000 2.051 131 E HA -0.127 4.227 4.350 0.006 0.000 0.192 131 E C 2.298 178.894 176.600 -0.006 0.000 0.991 131 E CA 1.673 58.070 56.400 -0.004 0.000 0.799 131 E CB 0.039 29.737 29.700 -0.003 0.000 0.748 131 E HN 0.656 nan 8.360 nan 0.000 0.449 132 E N -0.380 119.816 120.200 -0.007 0.000 2.047 132 E HA -0.089 4.265 4.350 0.006 0.000 0.191 132 E C -0.515 176.079 176.600 -0.010 0.000 0.987 132 E CA 0.839 57.235 56.400 -0.008 0.000 0.799 132 E CB -1.470 28.226 29.700 -0.007 0.000 0.752 132 E HN 0.268 nan 8.360 nan 0.000 0.449 133 P HA -0.094 nan 4.420 nan 0.000 0.216 133 P C 1.338 178.629 177.300 -0.016 0.000 1.153 133 P CA 1.972 65.063 63.100 -0.016 0.000 0.848 133 P CB -0.137 31.551 31.700 -0.020 0.000 0.787 134 A N 0.176 122.988 122.820 -0.013 0.000 1.908 134 A HA -0.255 4.069 4.320 0.006 0.000 0.218 134 A C 2.451 180.028 177.584 -0.010 0.000 1.181 134 A CA 1.939 53.969 52.037 -0.011 0.000 0.627 134 A CB -1.296 17.699 19.000 -0.007 0.000 0.818 134 A HN 0.051 nan 8.150 nan 0.000 0.445 135 R N -0.547 119.948 120.500 -0.009 0.000 2.083 135 R HA -0.150 4.193 4.340 0.006 0.000 0.237 135 R C 2.402 178.696 176.300 -0.011 0.000 1.137 135 R CA 1.762 57.857 56.100 -0.008 0.000 0.951 135 R CB -0.259 30.037 30.300 -0.007 0.000 0.851 135 R HN 0.533 nan 8.270 nan 0.000 0.434 136 R N 0.091 120.583 120.500 -0.013 0.000 2.075 136 R HA -0.061 4.282 4.340 0.006 0.000 0.232 136 R C 2.444 178.734 176.300 -0.017 0.000 1.126 136 R CA 1.429 57.520 56.100 -0.015 0.000 0.963 136 R CB -0.285 30.005 30.300 -0.016 0.000 0.858 136 R HN 0.265 nan 8.270 nan 0.000 0.435 137 L N 0.015 121.227 121.223 -0.018 0.000 2.017 137 L HA -0.175 4.169 4.340 0.006 0.000 0.208 137 L C 2.795 179.655 176.870 -0.017 0.000 1.073 137 L CA 1.361 56.190 54.840 -0.019 0.000 0.745 137 L CB -0.376 41.670 42.059 -0.022 0.000 0.894 137 L HN 0.185 nan 8.230 nan 0.000 0.432 138 R N 0.104 120.596 120.500 -0.014 0.000 2.081 138 R HA -0.141 4.202 4.340 0.006 0.000 0.235 138 R C 2.235 178.529 176.300 -0.010 0.000 1.131 138 R CA 1.493 57.587 56.100 -0.010 0.000 0.960 138 R CB -0.506 29.790 30.300 -0.006 0.000 0.856 138 R HN 0.383 nan 8.270 nan 0.000 0.436 139 G N 0.009 108.802 108.800 -0.011 0.000 2.440 139 G HA2 -0.305 3.659 3.960 0.006 0.000 0.218 139 G HA3 -0.305 3.659 3.960 0.006 0.000 0.218 139 G C 1.507 176.398 174.900 -0.015 0.000 1.154 139 G CA 0.864 45.957 45.100 -0.012 0.000 0.767 139 G HN 0.498 nan 8.290 nan 0.000 0.552 140 A N 0.040 122.849 122.820 -0.018 0.000 1.858 140 A HA 0.068 4.392 4.320 0.006 0.000 0.216 140 A C 2.624 180.198 177.584 -0.017 0.000 1.190 140 A CA 1.962 53.986 52.037 -0.022 0.000 0.617 140 A CB -0.730 18.256 19.000 -0.023 0.000 0.827 140 A HN 0.274 nan 8.150 nan 0.000 0.443 141 V N 0.210 120.117 119.914 -0.013 0.000 2.358 141 V HA -0.246 3.877 4.120 0.006 0.000 0.246 141 V C 2.326 178.417 176.094 -0.004 0.000 1.047 141 V CA 2.170 64.465 62.300 -0.008 0.000 1.035 141 V CB -0.908 30.908 31.823 -0.010 0.000 0.658 141 V HN 0.626 nan 8.190 nan 0.000 0.452 142 E N 0.699 120.896 120.200 -0.005 0.000 2.204 142 E HA -0.184 4.170 4.350 0.006 0.000 0.195 142 E C 2.238 178.836 176.600 -0.003 0.000 0.990 142 E CA 1.451 57.850 56.400 -0.002 0.000 0.821 142 E CB -0.190 29.509 29.700 -0.002 0.000 0.750 142 E HN 0.754 nan 8.360 nan 0.000 0.477 143 S N 0.409 116.104 115.700 -0.009 0.000 2.522 143 S HA -0.071 4.403 4.470 0.006 0.000 0.227 143 S C 1.172 175.764 174.600 -0.013 0.000 0.986 143 S CA 0.511 58.702 58.200 -0.014 0.000 0.929 143 S CB -0.493 62.692 63.200 -0.025 0.000 0.769 143 S HN 0.213 nan 8.310 nan 0.000 0.529 144 T N 1.137 115.687 114.554 -0.006 0.000 2.899 144 T HA 0.540 4.894 4.350 0.006 0.000 0.284 144 T C -2.664 172.046 174.700 0.018 0.000 1.004 144 T CA -1.919 60.182 62.100 0.002 0.000 1.043 144 T CB 0.675 69.551 68.868 0.013 0.000 1.013 144 T HN 0.109 nan 8.240 nan 0.000 0.518 145 P HA 0.239 nan 4.420 nan 0.000 0.271 145 P C 0.392 177.716 177.300 0.040 0.000 1.218 145 P CA -0.302 62.821 63.100 0.039 0.000 0.780 145 P CB 0.995 32.729 31.700 0.057 0.000 0.901 146 E N 0.187 120.412 120.200 0.043 0.000 2.072 146 E HA -0.001 4.352 4.350 0.006 0.000 0.190 146 E C 0.155 176.806 176.600 0.084 0.000 0.982 146 E CA 0.860 57.293 56.400 0.055 0.000 0.803 146 E CB 0.089 29.813 29.700 0.041 0.000 0.755 146 E HN 0.222 nan 8.360 nan 0.000 0.453 147 V N 0.941 120.896 119.914 0.069 0.000 2.398 147 V HA 0.622 4.745 4.120 0.006 0.000 0.286 147 V C -0.170 175.950 176.094 0.044 0.000 1.026 147 V CA -0.367 61.984 62.300 0.084 0.000 0.868 147 V CB 1.170 33.032 31.823 0.066 0.000 0.982 147 V HN 0.229 nan 8.190 nan 0.000 0.443 148 A N 3.523 126.342 122.820 -0.000 0.000 2.586 148 A HA 0.642 4.966 4.320 0.006 0.000 0.290 148 A C 0.503 178.004 177.584 -0.138 0.000 1.086 148 A CA -0.106 51.885 52.037 -0.077 0.000 0.665 148 A CB 1.238 20.164 19.000 -0.123 0.000 1.279 148 A HN 0.533 nan 8.150 nan 0.000 0.423 149 S N -0.621 115.062 115.700 -0.028 0.000 2.436 149 S HA 0.192 4.665 4.470 0.006 0.000 0.228 149 S C -0.009 174.624 174.600 0.055 0.000 1.014 149 S CA 1.049 59.288 58.200 0.065 0.000 0.950 149 S CB -0.198 63.097 63.200 0.158 0.000 0.784 149 S HN 0.629 nan 8.310 nan 0.000 0.504 150 F N 1.988 121.732 119.950 -0.342 0.000 2.520 150 F HA 0.536 5.067 4.527 0.006 0.000 0.322 150 F C -0.840 174.583 175.800 -0.628 0.000 1.103 150 F CA -1.436 56.293 58.000 -0.451 0.000 0.926 150 F CB 1.175 39.722 39.000 -0.755 0.000 1.154 150 F HN -0.008 nan 8.300 nan 0.000 0.453 151 H N 3.455 121.991 119.070 -0.891 0.000 2.538 151 H HA 0.738 5.298 4.556 0.006 0.000 0.353 151 H C -1.169 173.565 175.328 -0.991 0.000 1.109 151 H CA -0.962 54.669 56.048 -0.696 0.000 1.192 151 H CB 2.020 31.544 29.762 -0.397 0.000 1.555 151 H HN 0.395 nan 8.280 nan 0.000 0.518 152 V N 3.011 122.606 119.914 -0.531 0.000 2.531 152 V HA 0.277 4.401 4.120 0.006 0.000 0.301 152 V C -0.452 175.520 176.094 -0.204 0.000 1.034 152 V CA -1.028 61.020 62.300 -0.420 0.000 0.865 152 V CB 1.595 33.227 31.823 -0.317 0.000 0.995 152 V HN 0.745 nan 8.190 nan 0.000 0.424 153 N N 2.919 121.515 118.700 -0.174 0.000 2.426 153 N HA 0.479 5.223 4.740 0.006 0.000 0.275 153 N C -0.447 175.018 175.510 -0.075 0.000 1.019 153 N CA -0.288 52.694 53.050 -0.113 0.000 0.941 153 N CB 2.082 40.502 38.487 -0.111 0.000 1.123 153 N HN 0.633 nan 8.380 nan 0.000 0.486 154 V N -0.330 119.545 119.914 -0.066 0.000 2.347 154 V HA 0.773 4.897 4.120 0.006 0.000 0.280 154 V C 0.273 176.333 176.094 -0.057 0.000 1.021 154 V CA -1.276 60.996 62.300 -0.048 0.000 0.847 154 V CB 0.729 32.531 31.823 -0.035 0.000 0.990 154 V HN 0.620 nan 8.190 nan 0.000 0.444 155 A N 5.288 128.089 122.820 -0.031 0.000 2.316 155 A HA 0.763 5.087 4.320 0.006 0.000 0.311 155 A C -0.304 177.329 177.584 0.083 0.000 1.339 155 A CA -0.404 51.617 52.037 -0.027 0.000 0.960 155 A CB 0.407 19.345 19.000 -0.102 0.000 1.152 155 A HN 1.217 nan 8.150 nan 0.000 0.547 156 V N 1.850 121.793 119.914 0.049 0.000 2.577 156 V HA 0.659 4.783 4.120 0.006 0.000 0.303 156 V C 0.880 177.014 176.094 0.065 0.000 1.042 156 V CA 0.219 62.549 62.300 0.049 0.000 0.872 156 V CB 1.324 33.140 31.823 -0.012 0.000 0.998 156 V HN 1.825 nan 8.190 nan 0.000 0.423 157 G N 3.623 112.479 108.800 0.094 0.000 2.314 157 G HA2 -0.293 3.670 3.960 0.006 0.000 0.292 157 G HA3 -0.293 3.670 3.960 0.006 0.000 0.292 157 G C -0.572 174.409 174.900 0.135 0.000 1.059 157 G CA 0.756 45.907 45.100 0.086 0.000 0.982 157 G HN 1.150 nan 8.290 nan 0.000 0.505 158 Y N 0.182 120.550 120.300 0.113 0.000 2.377 158 Y HA 0.615 5.168 4.550 0.005 0.000 0.339 158 Y C 0.429 176.444 175.900 0.191 0.000 1.011 158 Y CA -0.234 57.942 58.100 0.127 0.000 1.093 158 Y CB 1.991 40.498 38.460 0.079 0.000 1.201 158 Y HN 0.488 nan 8.280 nan 0.000 0.455 159 G N 2.315 110.739 108.800 -0.627 0.000 2.701 159 G HA2 0.421 4.384 3.960 0.006 0.000 0.300 159 G HA3 0.421 4.384 3.960 0.006 0.000 0.300 159 G C 0.276 174.790 174.900 -0.644 0.000 1.410 159 G CA -0.350 44.524 45.100 -0.375 0.000 1.014 159 G HN 1.004 nan 8.290 nan 0.000 0.509 160 G N 0.919 109.594 108.800 -0.208 0.000 2.402 160 G HA2 -0.132 3.832 3.960 0.006 0.000 0.216 160 G HA3 -0.132 3.832 3.960 0.006 0.000 0.216 160 G C 1.637 176.520 174.900 -0.029 0.000 1.162 160 G CA 0.504 45.589 45.100 -0.026 0.000 0.777 160 G HN 0.594 nan 8.290 nan 0.000 0.539 161 R N 0.006 120.497 120.500 -0.015 0.000 2.075 161 R HA 0.054 4.397 4.340 0.006 0.000 0.232 161 R C 2.795 179.061 176.300 -0.056 0.000 1.126 161 R CA 0.953 57.049 56.100 -0.008 0.000 0.963 161 R CB -0.257 30.050 30.300 0.011 0.000 0.858 161 R HN 0.246 nan 8.270 nan 0.000 0.435 162 R N 0.600 121.046 120.500 -0.090 0.000 2.091 162 R HA -0.173 4.170 4.340 0.006 0.000 0.238 162 R C 2.268 178.483 176.300 -0.141 0.000 1.136 162 R CA 1.531 57.569 56.100 -0.104 0.000 0.959 162 R CB -0.240 29.998 30.300 -0.103 0.000 0.856 162 R HN 0.357 nan 8.270 nan 0.000 0.437 163 E N 1.011 121.098 120.200 -0.188 0.000 2.058 163 E HA -0.218 4.136 4.350 0.006 0.000 0.194 163 E C 1.920 178.393 176.600 -0.213 0.000 0.997 163 E CA 1.292 57.570 56.400 -0.204 0.000 0.801 163 E CB -0.041 29.592 29.700 -0.111 0.000 0.746 163 E HN 0.309 nan 8.360 nan 0.000 0.450 164 I N 0.361 120.838 120.570 -0.155 0.000 2.226 164 I HA -0.264 3.910 4.170 0.006 0.000 0.245 164 I C 2.422 178.425 176.117 -0.190 0.000 1.100 164 I CA 0.682 61.864 61.300 -0.198 0.000 1.374 164 I CB -0.165 37.780 38.000 -0.091 0.000 1.057 164 I HN 0.064 nan 8.210 nan 0.000 0.413 165 V N 0.732 120.566 119.914 -0.133 0.000 2.343 165 V HA -0.305 3.818 4.120 0.006 0.000 0.247 165 V C 2.039 178.052 176.094 -0.135 0.000 1.051 165 V CA 2.034 64.267 62.300 -0.112 0.000 1.036 165 V CB -0.626 31.150 31.823 -0.078 0.000 0.654 165 V HN 0.410 nan 8.190 nan 0.000 0.451 166 D N 0.105 120.408 120.400 -0.162 0.000 2.178 166 D HA -0.069 4.574 4.640 0.006 0.000 0.202 166 D C 2.218 178.392 176.300 -0.210 0.000 0.974 166 D CA 1.466 55.359 54.000 -0.178 0.000 0.841 166 D CB -0.240 40.434 40.800 -0.210 0.000 0.953 166 D HN 0.437 nan 8.370 nan 0.000 0.478 167 A N 0.648 123.314 122.820 -0.258 0.000 1.902 167 A HA -0.140 4.184 4.320 0.006 0.000 0.217 167 A C 2.519 179.972 177.584 -0.218 0.000 1.181 167 A CA 1.185 53.061 52.037 -0.268 0.000 0.623 167 A CB -0.740 18.050 19.000 -0.350 0.000 0.818 167 A HN 0.143 nan 8.150 nan 0.000 0.443 168 V N -0.026 119.766 119.914 -0.204 0.000 2.343 168 V HA -0.264 3.859 4.120 0.006 0.000 0.247 168 V C 2.644 178.669 176.094 -0.115 0.000 1.051 168 V CA 2.221 64.428 62.300 -0.154 0.000 1.036 168 V CB -0.823 30.922 31.823 -0.130 0.000 0.654 168 V HN 0.521 nan 8.190 nan 0.000 0.451 169 R N 0.090 120.523 120.500 -0.110 0.000 2.073 169 R HA -0.125 4.219 4.340 0.006 0.000 0.234 169 R C 2.485 178.734 176.300 -0.085 0.000 1.134 169 R CA 1.503 57.551 56.100 -0.086 0.000 0.952 169 R CB -0.656 29.595 30.300 -0.081 0.000 0.850 169 R HN 0.530 nan 8.270 nan 0.000 0.433 170 A N 1.639 124.396 122.820 -0.105 0.000 1.883 170 A HA -0.190 4.134 4.320 0.006 0.000 0.217 170 A C 2.173 179.706 177.584 -0.085 0.000 1.186 170 A CA 1.331 53.310 52.037 -0.096 0.000 0.624 170 A CB -0.727 18.201 19.000 -0.120 0.000 0.822 170 A HN 0.371 nan 8.150 nan 0.000 0.444 171 L N -0.510 120.654 121.223 -0.098 0.000 2.013 171 L HA -0.203 4.140 4.340 0.006 0.000 0.212 171 L C 2.441 179.274 176.870 -0.062 0.000 1.073 171 L CA 1.862 56.652 54.840 -0.083 0.000 0.753 171 L CB -0.286 41.714 42.059 -0.099 0.000 0.890 171 L HN 0.451 nan 8.230 nan 0.000 0.432 172 L N -0.775 120.412 121.223 -0.061 0.000 2.093 172 L HA -0.201 4.143 4.340 0.006 0.000 0.208 172 L C 2.833 179.679 176.870 -0.039 0.000 1.085 172 L CA 1.351 56.163 54.840 -0.046 0.000 0.755 172 L CB -0.632 41.400 42.059 -0.044 0.000 0.904 172 L HN 0.344 nan 8.230 nan 0.000 0.435 173 S N -0.036 115.637 115.700 -0.043 0.000 2.382 173 S HA -0.189 4.285 4.470 0.006 0.000 0.228 173 S C 1.997 176.577 174.600 -0.033 0.000 1.027 173 S CA 1.356 59.534 58.200 -0.037 0.000 0.991 173 S CB 0.004 63.181 63.200 -0.039 0.000 0.823 173 S HN 0.335 nan 8.310 nan 0.000 0.469 174 K N 0.473 120.851 120.400 -0.037 0.000 2.057 174 K HA -0.000 4.323 4.320 0.006 0.000 0.206 174 K C 2.290 178.874 176.600 -0.027 0.000 1.050 174 K CA 1.279 57.547 56.287 -0.032 0.000 0.935 174 K CB -0.093 32.385 32.500 -0.036 0.000 0.715 174 K HN 0.296 nan 8.250 nan 0.000 0.439 175 E N 0.944 121.127 120.200 -0.028 0.000 2.077 175 E HA -0.180 4.174 4.350 0.006 0.000 0.193 175 E C 2.024 178.613 176.600 -0.019 0.000 0.989 175 E CA 0.809 57.195 56.400 -0.023 0.000 0.800 175 E CB -0.232 29.454 29.700 -0.023 0.000 0.746 175 E HN 0.127 nan 8.360 nan 0.000 0.452 176 L N 1.011 122.221 121.223 -0.021 0.000 2.046 176 L HA -0.077 4.267 4.340 0.006 0.000 0.208 176 L C 2.201 179.061 176.870 -0.016 0.000 1.077 176 L CA 1.997 56.827 54.840 -0.018 0.000 0.747 176 L CB -0.845 41.202 42.059 -0.019 0.000 0.896 176 L HN 0.045 nan 8.230 nan 0.000 0.432 177 A N -0.503 122.306 122.820 -0.018 0.000 1.940 177 A HA -0.211 4.113 4.320 0.006 0.000 0.219 177 A C 1.915 179.491 177.584 -0.013 0.000 1.176 177 A CA 1.853 53.881 52.037 -0.015 0.000 0.631 177 A CB -0.752 18.238 19.000 -0.017 0.000 0.814 177 A HN 0.612 nan 8.150 nan 0.000 0.446 178 N N -0.811 117.881 118.700 -0.014 0.000 2.521 178 N HA 0.120 4.863 4.740 0.006 0.000 0.188 178 N C 1.066 176.570 175.510 -0.010 0.000 1.146 178 N CA 1.150 54.193 53.050 -0.012 0.000 0.893 178 N CB 0.259 38.739 38.487 -0.013 0.000 0.975 178 N HN 0.720 nan 8.380 nan 0.000 0.451 179 G N -0.846 107.948 108.800 -0.011 0.000 2.154 179 G HA2 -0.164 3.799 3.960 0.006 0.000 0.186 179 G HA3 -0.164 3.799 3.960 0.006 0.000 0.186 179 G C 0.170 175.065 174.900 -0.009 0.000 1.000 179 G CA -0.061 45.034 45.100 -0.009 0.000 0.664 179 G HN 0.557 nan 8.290 nan 0.000 0.513 180 A N 0.822 123.635 122.820 -0.010 0.000 2.498 180 A HA 0.647 4.970 4.320 0.006 0.000 0.239 180 A C 1.180 178.758 177.584 -0.009 0.000 1.068 180 A CA 1.243 53.274 52.037 -0.010 0.000 0.766 180 A CB 0.111 19.104 19.000 -0.012 0.000 1.003 180 A HN 1.817 nan 8.150 nan 0.000 0.497 181 T N -0.547 114.002 114.554 -0.008 0.000 2.816 181 T HA 0.497 4.851 4.350 0.006 0.000 0.282 181 T C 1.376 176.071 174.700 -0.008 0.000 0.993 181 T CA -0.059 62.036 62.100 -0.007 0.000 0.994 181 T CB 1.094 69.958 68.868 -0.006 0.000 1.025 181 T HN 1.219 nan 8.240 nan 0.000 0.529 182 A N 0.660 123.475 122.820 -0.008 0.000 1.902 182 A HA -0.065 4.259 4.320 0.006 0.000 0.217 182 A C 2.210 179.790 177.584 -0.007 0.000 1.181 182 A CA 1.762 53.794 52.037 -0.008 0.000 0.623 182 A CB -1.147 17.849 19.000 -0.007 0.000 0.818 182 A HN 0.920 nan 8.150 nan 0.000 0.443 183 E N 0.146 120.342 120.200 -0.006 0.000 2.085 183 E HA -0.191 4.163 4.350 0.006 0.000 0.194 183 E C 1.921 178.518 176.600 -0.005 0.000 0.994 183 E CA 1.742 58.139 56.400 -0.004 0.000 0.801 183 E CB -0.261 29.437 29.700 -0.003 0.000 0.743 183 E HN 0.782 nan 8.360 nan 0.000 0.453 184 E N -0.140 120.057 120.200 -0.005 0.000 2.152 184 E HA -0.083 4.271 4.350 0.006 0.000 0.192 184 E C 2.018 178.613 176.600 -0.007 0.000 0.983 184 E CA 0.441 56.838 56.400 -0.006 0.000 0.818 184 E CB -0.039 29.658 29.700 -0.006 0.000 0.758 184 E HN 0.212 nan 8.360 nan 0.000 0.467 185 L N 0.434 121.651 121.223 -0.009 0.000 2.046 185 L HA -0.185 4.159 4.340 0.006 0.000 0.208 185 L C 2.388 179.251 176.870 -0.011 0.000 1.077 185 L CA 0.648 55.481 54.840 -0.012 0.000 0.747 185 L CB -0.414 41.636 42.059 -0.015 0.000 0.896 185 L HN 0.063 nan 8.230 nan 0.000 0.432 186 V N -0.391 119.519 119.914 -0.008 0.000 2.370 186 V HA -0.329 3.794 4.120 0.006 0.000 0.252 186 V C 1.289 177.382 176.094 -0.003 0.000 1.068 186 V CA 1.925 64.221 62.300 -0.005 0.000 1.061 186 V CB -0.419 31.402 31.823 -0.003 0.000 0.656 186 V HN 0.474 nan 8.190 nan 0.000 0.455 187 D N -1.176 119.223 120.400 -0.002 0.000 2.462 187 D HA 0.329 4.972 4.640 0.006 0.000 0.221 187 D C 1.662 177.962 176.300 -0.000 0.000 1.173 187 D CA 0.745 54.745 54.000 0.001 0.000 0.831 187 D CB 0.823 41.625 40.800 0.003 0.000 1.001 187 D HN 0.418 nan 8.370 nan 0.000 0.499 188 A N 0.083 122.900 122.820 -0.006 0.000 2.119 188 A HA 0.046 4.369 4.320 0.006 0.000 0.216 188 A C 1.200 178.778 177.584 -0.010 0.000 1.152 188 A CA 0.331 52.363 52.037 -0.009 0.000 0.708 188 A CB 0.208 19.198 19.000 -0.015 0.000 0.805 188 A HN 0.057 nan 8.150 nan 0.000 0.460 189 V N 1.903 121.812 119.914 -0.009 0.000 2.530 189 V HA 0.429 4.553 4.120 0.006 0.000 0.282 189 V C 0.590 176.690 176.094 0.011 0.000 1.048 189 V CA 0.493 62.785 62.300 -0.012 0.000 0.997 189 V CB 0.657 32.471 31.823 -0.017 0.000 0.987 189 V HN 0.592 nan 8.190 nan 0.000 0.477 190 T N 0.940 115.503 114.554 0.015 0.000 2.883 190 T HA 0.496 4.850 4.350 0.006 0.000 0.296 190 T C 0.751 175.508 174.700 0.095 0.000 1.117 190 T CA -0.553 61.578 62.100 0.052 0.000 1.006 190 T CB 1.610 70.503 68.868 0.042 0.000 1.191 190 T HN 0.032 nan 8.240 nan 0.000 0.508 191 V N 0.842 120.861 119.914 0.175 0.000 2.287 191 V HA -0.143 3.981 4.120 0.006 0.000 0.248 191 V C 2.788 179.046 176.094 0.274 0.000 1.053 191 V CA 2.542 65.048 62.300 0.343 0.000 1.027 191 V CB -0.919 31.081 31.823 0.294 0.000 0.646 191 V HN 1.082 nan 8.190 nan 0.000 0.447 192 E N 0.195 120.488 120.200 0.155 0.000 2.077 192 E HA -0.169 4.185 4.350 0.006 0.000 0.193 192 E C 2.267 178.890 176.600 0.038 0.000 0.989 192 E CA 1.375 57.838 56.400 0.105 0.000 0.800 192 E CB -0.531 29.210 29.700 0.069 0.000 0.746 192 E HN 0.567 nan 8.360 nan 0.000 0.452 193 G N 1.053 109.856 108.800 0.006 0.000 2.440 193 G HA2 -0.257 3.707 3.960 0.006 0.000 0.218 193 G HA3 -0.257 3.707 3.960 0.006 0.000 0.218 193 G C 1.577 176.401 174.900 -0.127 0.000 1.154 193 G CA 1.039 46.109 45.100 -0.049 0.000 0.767 193 G HN 0.264 nan 8.290 nan 0.000 0.552 194 I N 0.855 121.304 120.570 -0.201 0.000 2.142 194 I HA -0.174 4.000 4.170 0.006 0.000 0.240 194 I C 3.051 178.888 176.117 -0.466 0.000 1.078 194 I CA 1.209 62.236 61.300 -0.456 0.000 1.343 194 I CB -0.303 37.173 38.000 -0.874 0.000 1.046 194 I HN 0.097 nan 8.210 nan 0.000 0.405 195 S N 0.326 115.861 115.700 -0.275 0.000 2.374 195 S HA -0.236 4.238 4.470 0.006 0.000 0.227 195 S C 1.765 176.317 174.600 -0.080 0.000 1.037 195 S CA 1.475 59.624 58.200 -0.086 0.000 1.024 195 S CB -0.378 62.948 63.200 0.209 0.000 0.861 195 S HN 0.475 nan 8.310 nan 0.000 0.456 196 E N 0.773 120.932 120.200 -0.069 0.000 2.418 196 E HA 0.042 4.396 4.350 0.006 0.000 0.197 196 E C 0.835 177.381 176.600 -0.090 0.000 1.026 196 E CA 0.332 56.697 56.400 -0.057 0.000 0.862 196 E CB 0.014 29.690 29.700 -0.039 0.000 0.799 196 E HN 0.377 nan 8.360 nan 0.000 0.518 197 N N 0.058 118.671 118.700 -0.146 0.000 2.177 197 N HA 0.125 4.868 4.740 0.006 0.000 0.218 197 N C 0.006 175.383 175.510 -0.222 0.000 1.182 197 N CA 0.026 52.976 53.050 -0.167 0.000 0.882 197 N CB 0.998 39.380 38.487 -0.175 0.000 1.052 197 N HN 0.064 nan 8.380 nan 0.000 0.519 198 L N -0.150 120.944 121.223 -0.215 0.000 2.479 198 L HA 0.145 4.489 4.340 0.006 0.000 0.248 198 L C 1.528 178.311 176.870 -0.145 0.000 1.205 198 L CA -0.483 54.224 54.840 -0.222 0.000 0.817 198 L CB 0.247 42.218 42.059 -0.147 0.000 1.162 198 L HN 0.058 nan 8.230 nan 0.000 0.486 199 Y N -0.467 119.827 120.300 -0.010 0.000 2.315 199 Y HA -0.213 4.340 4.550 0.005 0.000 0.288 199 Y C 2.406 178.296 175.900 -0.017 0.000 1.154 199 Y CA 1.350 59.453 58.100 0.004 0.000 1.229 199 Y CB -0.297 38.197 38.460 0.056 0.000 0.980 199 Y HN 0.699 nan 8.280 nan 0.000 0.540 200 T N -3.083 111.548 114.554 0.129 0.000 3.235 200 T HA 0.080 4.433 4.350 0.006 0.000 0.251 200 T C 0.554 175.263 174.700 0.014 0.000 1.060 200 T CA -0.001 62.130 62.100 0.052 0.000 0.949 200 T CB -0.267 68.636 68.868 0.057 0.000 1.020 200 T HN 0.087 nan 8.240 nan 0.000 0.564 201 S N 1.115 116.816 115.700 0.003 0.000 2.593 201 S HA 0.335 4.809 4.470 0.006 0.000 0.300 201 S C 1.747 176.334 174.600 -0.022 0.000 1.267 201 S CA 0.955 59.144 58.200 -0.017 0.000 1.065 201 S CB -0.778 62.404 63.200 -0.030 0.000 0.807 201 S HN 1.330 nan 8.310 nan 0.000 0.499 202 G N 3.503 112.291 108.800 -0.021 0.000 2.159 202 G HA2 -0.216 3.748 3.960 0.006 0.000 0.256 202 G HA3 -0.216 3.748 3.960 0.006 0.000 0.256 202 G C -0.118 174.746 174.900 -0.059 0.000 0.977 202 G CA 0.541 45.621 45.100 -0.034 0.000 0.652 202 G HN 0.787 nan 8.290 nan 0.000 0.531 203 Q N 0.451 120.218 119.800 -0.055 0.000 2.301 203 Q HA 0.552 4.895 4.340 0.006 0.000 0.267 203 Q C -2.370 173.616 176.000 -0.023 0.000 1.035 203 Q CA -2.004 53.745 55.803 -0.091 0.000 0.856 203 Q CB 2.259 30.914 28.738 -0.138 0.000 1.337 203 Q HN 0.242 nan 8.270 nan 0.000 0.450 204 P HA 0.055 nan 4.420 nan 0.000 0.271 204 P C -0.819 176.584 177.300 0.172 0.000 1.218 204 P CA -0.220 62.915 63.100 0.059 0.000 0.780 204 P CB 0.627 32.356 31.700 0.048 0.000 0.901 205 D N 2.595 123.076 120.400 0.134 0.000 2.378 205 D HA 0.107 4.751 4.640 0.006 0.000 0.238 205 D C -1.996 174.316 176.300 0.020 0.000 1.180 205 D CA -0.897 53.161 54.000 0.096 0.000 0.895 205 D CB -0.539 40.294 40.800 0.054 0.000 1.192 205 D HN 0.268 nan 8.370 nan 0.000 0.438 206 P HA 0.059 nan 4.420 nan 0.000 0.267 206 P C 0.071 177.255 177.300 -0.194 0.000 1.205 206 P CA 0.027 62.786 63.100 -0.569 0.000 0.765 206 P CB 0.772 32.047 31.700 -0.708 0.000 0.828 207 D N 1.337 121.667 120.400 -0.117 0.000 2.240 207 D HA 0.046 4.690 4.640 0.006 0.000 0.206 207 D C 0.322 176.628 176.300 0.011 0.000 0.963 207 D CA 1.096 55.099 54.000 0.005 0.000 0.863 207 D CB 0.366 41.176 40.800 0.017 0.000 0.973 207 D HN 0.181 nan 8.370 nan 0.000 0.501 208 L N 0.916 122.056 121.223 -0.138 0.000 2.438 208 L HA 0.357 4.700 4.340 0.006 0.000 0.270 208 L C -1.442 175.370 176.870 -0.097 0.000 0.972 208 L CA -0.753 54.019 54.840 -0.114 0.000 0.831 208 L CB 2.344 44.213 42.059 -0.316 0.000 1.273 208 L HN -0.359 nan 8.230 nan 0.000 0.405 209 V N 6.407 126.296 119.914 -0.041 0.000 2.409 209 V HA 0.519 4.642 4.120 0.006 0.000 0.291 209 V C -0.027 176.072 176.094 0.008 0.000 1.020 209 V CA -0.417 61.873 62.300 -0.018 0.000 0.848 209 V CB 1.627 33.440 31.823 -0.017 0.000 0.990 209 V HN 0.614 nan 8.190 nan 0.000 0.430 210 I N 5.207 125.818 120.570 0.068 0.000 2.354 210 I HA 0.591 4.765 4.170 0.006 0.000 0.292 210 I C 0.071 176.253 176.117 0.109 0.000 0.989 210 I CA -0.433 60.964 61.300 0.161 0.000 1.188 210 I CB 1.536 39.656 38.000 0.201 0.000 1.342 210 I HN 0.548 nan 8.210 nan 0.000 0.457 211 R N 3.964 124.544 120.500 0.133 0.000 2.686 211 R HA 0.610 4.954 4.340 0.006 0.000 0.286 211 R C -0.615 175.866 176.300 0.301 0.000 0.969 211 R CA -0.408 55.824 56.100 0.220 0.000 0.898 211 R CB 2.013 32.522 30.300 0.348 0.000 1.183 211 R HN 0.773 nan 8.270 nan 0.000 0.456 212 T N -0.528 114.177 114.554 0.251 0.000 2.889 212 T HA 0.312 4.666 4.350 0.006 0.000 0.278 212 T C 0.428 175.271 174.700 0.240 0.000 0.995 212 T CA -0.280 61.991 62.100 0.285 0.000 0.966 212 T CB 1.399 70.490 68.868 0.372 0.000 1.237 212 T HN 0.530 nan 8.240 nan 0.000 0.591 213 S N -0.640 115.191 115.700 0.218 0.000 3.490 213 S HA -0.142 4.331 4.470 0.006 0.000 0.301 213 S C 1.322 175.983 174.600 0.102 0.000 1.233 213 S CA 1.488 59.802 58.200 0.192 0.000 0.914 213 S CB -1.790 61.624 63.200 0.358 0.000 1.047 213 S HN 2.509 nan 8.310 nan 0.000 0.602 214 G N 0.106 108.945 108.800 0.065 0.000 2.168 214 G HA2 -0.285 3.679 3.960 0.006 0.000 0.257 214 G HA3 -0.285 3.679 3.960 0.006 0.000 0.257 214 G C -0.416 174.449 174.900 -0.058 0.000 0.997 214 G CA 0.566 45.663 45.100 -0.006 0.000 0.708 214 G HN 0.667 nan 8.290 nan 0.000 0.520 215 E N 0.662 120.866 120.200 0.006 0.000 2.070 215 E HA 0.211 4.565 4.350 0.006 0.000 0.282 215 E C 0.612 177.100 176.600 -0.187 0.000 1.104 215 E CA 0.017 56.398 56.400 -0.031 0.000 0.876 215 E CB 0.586 30.328 29.700 0.071 0.000 1.055 215 E HN 0.625 nan 8.360 nan 0.000 0.401 216 Q N 3.763 123.317 119.800 -0.410 0.000 3.008 216 Q HA 0.261 4.604 4.340 0.006 0.000 0.307 216 Q C -0.185 175.675 176.000 -0.234 0.000 1.273 216 Q CA 0.018 55.334 55.803 -0.811 0.000 1.091 216 Q CB 0.383 28.576 28.738 -0.908 0.000 1.393 216 Q HN 0.206 nan 8.270 nan 0.000 0.521 217 R N -0.028 120.493 120.500 0.036 0.000 2.734 217 R HA 0.378 4.721 4.340 0.006 0.000 0.271 217 R C -0.059 176.382 176.300 0.236 0.000 1.021 217 R CA -0.782 55.396 56.100 0.130 0.000 0.893 217 R CB 0.861 31.210 30.300 0.081 0.000 1.244 217 R HN 0.125 nan 8.270 nan 0.000 0.464 218 L N 0.017 121.366 121.223 0.209 0.000 2.515 218 L HA 0.218 4.562 4.340 0.006 0.000 0.223 218 L C 0.416 177.445 176.870 0.264 0.000 1.079 218 L CA 0.198 55.181 54.840 0.238 0.000 0.857 218 L CB 0.258 42.426 42.059 0.183 0.000 1.050 218 L HN 0.741 nan 8.230 nan 0.000 0.476 219 S N 0.563 116.390 115.700 0.211 0.000 3.533 219 S HA -0.221 4.253 4.470 0.006 0.000 0.347 219 S C 1.410 176.180 174.600 0.282 0.000 1.101 219 S CA 0.749 59.081 58.200 0.220 0.000 1.009 219 S CB -1.706 61.623 63.200 0.215 0.000 0.916 219 S HN 0.885 nan 8.310 nan 0.000 0.496 220 G N -0.121 108.823 108.800 0.240 0.000 2.166 220 G HA2 -0.349 3.615 3.960 0.006 0.000 0.260 220 G HA3 -0.349 3.615 3.960 0.006 0.000 0.260 220 G C -0.059 175.054 174.900 0.354 0.000 0.986 220 G CA 0.321 45.568 45.100 0.245 0.000 0.683 220 G HN 1.006 nan 8.290 nan 0.000 0.527 221 F N 2.095 122.131 119.950 0.143 0.000 2.506 221 F HA 0.492 5.022 4.527 0.005 0.000 0.371 221 F C 1.452 177.198 175.800 -0.091 0.000 1.078 221 F CA -0.555 57.392 58.000 -0.088 0.000 1.195 221 F CB -0.087 38.804 39.000 -0.182 0.000 1.099 221 F HN 0.337 nan 8.300 nan 0.000 0.548 222 L N 7.299 128.257 121.223 -0.441 0.000 3.762 222 L HA -0.313 4.031 4.340 0.006 0.000 0.460 222 L C 1.257 178.079 176.870 -0.079 0.000 1.255 222 L CA -0.078 54.555 54.840 -0.345 0.000 0.783 222 L CB -1.413 40.216 42.059 -0.717 0.000 1.600 222 L HN 0.713 nan 8.230 nan 0.000 0.862 223 L N 0.751 122.037 121.223 0.105 0.000 1.971 223 L HA -0.202 4.142 4.340 0.006 0.000 0.215 223 L C 2.060 178.982 176.870 0.086 0.000 1.072 223 L CA 2.708 57.607 54.840 0.097 0.000 0.758 223 L CB -0.580 41.566 42.059 0.144 0.000 0.889 223 L HN 0.654 nan 8.230 nan 0.000 0.433 224 W N 0.199 121.466 121.300 -0.055 0.000 2.355 224 W HA -0.246 4.421 4.660 0.011 0.000 0.309 224 W C 2.209 178.648 176.519 -0.133 0.000 1.206 224 W CA 1.772 59.066 57.345 -0.086 0.000 1.284 224 W CB -0.187 29.241 29.460 -0.054 0.000 1.145 224 W HN 0.344 nan 8.180 nan 0.000 0.502 225 Q N 0.158 120.047 119.800 0.148 0.000 2.230 225 Q HA -0.085 4.259 4.340 0.006 0.000 0.202 225 Q C 2.030 177.946 176.000 -0.140 0.000 0.963 225 Q CA 1.798 57.620 55.803 0.032 0.000 0.866 225 Q CB -0.621 28.132 28.738 0.025 0.000 0.931 225 Q HN -0.021 nan 8.270 nan 0.000 0.452 226 S N 0.216 115.806 115.700 -0.184 0.000 2.605 226 S HA 0.235 4.709 4.470 0.006 0.000 0.217 226 S C 1.644 176.096 174.600 -0.247 0.000 0.958 226 S CA 0.270 58.349 58.200 -0.202 0.000 0.919 226 S CB 0.119 63.211 63.200 -0.180 0.000 0.780 226 S HN 0.457 nan 8.310 nan 0.000 0.507 227 A N 0.996 123.552 122.820 -0.440 0.000 1.948 227 A HA -0.143 4.181 4.320 0.006 0.000 0.220 227 A C 1.227 178.437 177.584 -0.622 0.000 1.177 227 A CA 1.396 53.022 52.037 -0.685 0.000 0.636 227 A CB -0.615 17.657 19.000 -1.213 0.000 0.815 227 A HN 0.685 nan 8.150 nan 0.000 0.449 228 Y N -0.481 119.767 120.300 -0.086 0.000 2.660 228 Y HA 0.306 4.857 4.550 0.001 0.000 0.254 228 Y C 0.711 176.595 175.900 -0.027 0.000 1.176 228 Y CA -0.460 57.607 58.100 -0.054 0.000 1.195 228 Y CB 0.173 38.598 38.460 -0.057 0.000 1.190 228 Y HN 0.041 nan 8.280 nan 0.000 0.535 229 S N 1.524 117.243 115.700 0.033 0.000 2.576 229 S HA 0.062 4.536 4.470 0.006 0.000 0.276 229 S C 0.208 174.846 174.600 0.064 0.000 1.339 229 S CA -0.684 57.535 58.200 0.031 0.000 1.039 229 S CB 0.594 63.765 63.200 -0.048 0.000 0.902 229 S HN 0.194 nan 8.310 nan 0.000 0.516 230 E N 2.283 122.549 120.200 0.111 0.000 2.344 230 E HA 0.120 4.474 4.350 0.006 0.000 0.270 230 E C -0.317 176.329 176.600 0.078 0.000 1.021 230 E CA 0.118 56.595 56.400 0.128 0.000 0.887 230 E CB 0.415 30.261 29.700 0.244 0.000 0.997 230 E HN 0.414 nan 8.360 nan 0.000 0.429 231 M N 2.595 122.216 119.600 0.035 0.000 2.264 231 M HA 0.300 4.784 4.480 0.006 0.000 0.352 231 M C -0.500 175.702 176.300 -0.164 0.000 1.173 231 M CA -0.497 54.721 55.300 -0.136 0.000 1.075 231 M CB 0.787 33.306 32.600 -0.134 0.000 1.621 231 M HN 0.546 nan 8.290 nan 0.000 0.457 232 W N 4.224 125.187 121.300 -0.561 0.000 2.957 232 W HA 0.633 5.296 4.660 0.006 0.000 0.336 232 W C -2.294 173.906 176.519 -0.531 0.000 1.087 232 W CA -0.450 56.673 57.345 -0.369 0.000 1.235 232 W CB 1.307 30.704 29.460 -0.106 0.000 1.399 232 W HN 0.486 nan 8.180 nan 0.000 0.480 233 F N 3.908 123.517 119.950 -0.568 0.000 2.546 233 F HA 0.675 5.204 4.527 0.004 0.000 0.320 233 F C 0.481 175.752 175.800 -0.882 0.000 1.076 233 F CA -0.991 56.731 58.000 -0.463 0.000 0.928 233 F CB 2.505 41.367 39.000 -0.229 0.000 1.189 233 F HN 0.116 nan 8.300 nan 0.000 0.465 234 T N 0.329 114.744 114.554 -0.231 0.000 2.906 234 T HA 0.258 4.612 4.350 0.006 0.000 0.295 234 T C 0.492 175.216 174.700 0.041 0.000 1.061 234 T CA -0.533 61.488 62.100 -0.132 0.000 1.000 234 T CB 1.496 70.447 68.868 0.138 0.000 1.103 234 T HN 0.620 nan 8.240 nan 0.000 0.486 235 E N 1.437 121.646 120.200 0.014 0.000 2.216 235 E HA 0.143 4.496 4.350 0.006 0.000 0.192 235 E C 1.082 177.660 176.600 -0.037 0.000 0.988 235 E CA 0.287 56.680 56.400 -0.012 0.000 0.834 235 E CB -0.346 29.336 29.700 -0.030 0.000 0.772 235 E HN 0.746 nan 8.360 nan 0.000 0.479 236 A N 2.864 125.725 122.820 0.068 0.000 2.567 236 A HA -0.038 4.286 4.320 0.006 0.000 0.240 236 A C 0.086 177.756 177.584 0.145 0.000 1.053 236 A CA 0.026 52.127 52.037 0.106 0.000 0.755 236 A CB -0.158 18.991 19.000 0.248 0.000 0.978 236 A HN 0.105 nan 8.150 nan 0.000 0.507 237 H N 1.463 120.703 119.070 0.284 0.000 2.757 237 H HA -0.044 4.515 4.556 0.006 0.000 0.370 237 H C 1.190 176.676 175.328 0.262 0.000 1.172 237 H CA -0.060 56.164 56.048 0.294 0.000 1.426 237 H CB 0.391 30.372 29.762 0.364 0.000 1.438 237 H HN 0.980 nan 8.280 nan 0.000 0.612 238 W N 3.111 124.537 121.300 0.210 0.000 2.318 238 W HA -0.110 4.554 4.660 0.006 0.000 0.313 238 W C -1.290 175.227 176.519 -0.004 0.000 1.221 238 W CA 1.263 58.656 57.345 0.080 0.000 1.266 238 W CB -1.177 28.282 29.460 -0.002 0.000 1.150 238 W HN 0.517 nan 8.180 nan 0.000 0.496 239 P HA -0.101 nan 4.420 nan 0.000 0.225 239 P C 1.038 177.920 177.300 -0.697 0.000 1.148 239 P CA 2.467 65.054 63.100 -0.855 0.000 0.779 239 P CB -0.431 30.341 31.700 -1.547 0.000 0.780 240 A N -2.008 120.615 122.820 -0.328 0.000 2.275 240 A HA 0.114 4.437 4.320 0.006 0.000 0.212 240 A C 0.548 178.159 177.584 0.043 0.000 1.201 240 A CA -0.378 51.654 52.037 -0.009 0.000 0.843 240 A CB -1.124 18.032 19.000 0.260 0.000 0.873 240 A HN 0.095 nan 8.150 nan 0.000 0.492 241 F N 1.944 121.769 119.950 -0.208 0.000 2.543 241 F HA 0.386 4.916 4.527 0.006 0.000 0.375 241 F C 0.729 176.535 175.800 0.010 0.000 1.075 241 F CA 0.065 58.005 58.000 -0.101 0.000 1.225 241 F CB 0.397 39.205 39.000 -0.321 0.000 1.099 241 F HN 0.111 nan 8.300 nan 0.000 0.561 242 R N 3.360 123.642 120.500 -0.365 0.000 2.902 242 R HA 0.175 4.519 4.340 0.006 0.000 0.258 242 R C 0.633 176.583 176.300 -0.583 0.000 1.071 242 R CA -0.954 55.014 56.100 -0.220 0.000 1.024 242 R CB 1.087 31.299 30.300 -0.147 0.000 1.184 242 R HN 0.772 nan 8.270 nan 0.000 0.492 243 H N 0.403 118.926 119.070 -0.913 0.000 2.387 243 H HA -0.123 4.437 4.556 0.007 0.000 0.299 243 H C 1.675 176.639 175.328 -0.606 0.000 1.099 243 H CA 2.164 57.415 56.048 -1.327 0.000 1.315 243 H CB 0.205 29.189 29.762 -1.297 0.000 1.380 243 H HN 0.296 nan 8.280 nan 0.000 0.513 244 V N 0.496 120.178 119.914 -0.387 0.000 2.392 244 V HA -0.230 3.893 4.120 0.006 0.000 0.249 244 V C 1.433 177.355 176.094 -0.287 0.000 1.059 244 V CA 2.497 64.632 62.300 -0.275 0.000 1.051 244 V CB -0.314 31.425 31.823 -0.140 0.000 0.658 244 V HN 0.552 nan 8.190 nan 0.000 0.455 245 D N -0.552 119.633 120.400 -0.358 0.000 2.117 245 D HA -0.168 4.476 4.640 0.006 0.000 0.198 245 D C 1.888 177.995 176.300 -0.323 0.000 0.982 245 D CA 1.582 55.413 54.000 -0.282 0.000 0.828 245 D CB -0.376 40.151 40.800 -0.455 0.000 0.967 245 D HN 0.572 nan 8.370 nan 0.000 0.464 246 F N 1.845 121.417 119.950 -0.630 0.000 2.095 246 F HA -0.163 4.368 4.527 0.006 0.000 0.298 246 F C 2.176 177.726 175.800 -0.416 0.000 1.104 246 F CA 1.183 58.978 58.000 -0.342 0.000 1.232 246 F CB -0.338 38.517 39.000 -0.242 0.000 0.987 246 F HN -0.141 nan 8.300 nan 0.000 0.475 247 L N -0.050 120.867 121.223 -0.510 0.000 2.083 247 L HA -0.213 4.130 4.340 0.006 0.000 0.209 247 L C 2.725 179.381 176.870 -0.357 0.000 1.083 247 L CA 1.618 56.182 54.840 -0.460 0.000 0.752 247 L CB -0.753 41.095 42.059 -0.351 0.000 0.899 247 L HN 0.137 nan 8.230 nan 0.000 0.433 248 R N 0.479 120.818 120.500 -0.268 0.000 2.073 248 R HA -0.198 4.145 4.340 0.006 0.000 0.234 248 R C 2.366 178.505 176.300 -0.269 0.000 1.134 248 R CA 1.542 57.572 56.100 -0.118 0.000 0.952 248 R CB -0.261 30.100 30.300 0.102 0.000 0.850 248 R HN 0.328 nan 8.270 nan 0.000 0.433 249 A N 1.328 123.686 122.820 -0.769 0.000 1.883 249 A HA -0.167 4.157 4.320 0.006 0.000 0.217 249 A C 2.252 179.390 177.584 -0.743 0.000 1.186 249 A CA 1.487 52.643 52.037 -1.467 0.000 0.624 249 A CB -0.673 17.299 19.000 -1.714 0.000 0.822 249 A HN 0.370 nan 8.150 nan 0.000 0.444 250 L N -1.426 119.418 121.223 -0.632 0.000 2.083 250 L HA -0.175 4.168 4.340 0.006 0.000 0.209 250 L C 2.821 179.587 176.870 -0.174 0.000 1.083 250 L CA 1.771 56.368 54.840 -0.405 0.000 0.752 250 L CB -0.514 41.252 42.059 -0.489 0.000 0.899 250 L HN 0.486 nan 8.230 nan 0.000 0.433 251 R N 0.335 120.728 120.500 -0.179 0.000 2.066 251 R HA -0.168 4.176 4.340 0.006 0.000 0.232 251 R C 1.934 178.226 176.300 -0.013 0.000 1.131 251 R CA 1.862 57.917 56.100 -0.074 0.000 0.955 251 R CB -0.067 30.195 30.300 -0.064 0.000 0.851 251 R HN 0.266 nan 8.270 nan 0.000 0.432 252 D N -0.511 119.898 120.400 0.015 0.000 2.117 252 D HA -0.208 4.436 4.640 0.006 0.000 0.197 252 D 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