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 1uc8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLAILYDRIR PDERMLFERA EALGLPYKKV YVPALPMVLG ERPKELEGVT DATA SEQUENCE VALERCVSQS RGLAAARYLT ALGIPVVNRP EVIEACGDKW ATSVALAKAG DATA SEQUENCE LPQPKTALAT DREEALRLME AFGYPVVLKP VIXXXXXXXX ?????????? DATA SEQUENCE ??XXXXXXXG FQHQLFYIQE YVEKPGRDIR VFVVGERAIA AIYRXXXXXX DATA SEQUENCE XXXXXXXXAE NCPLTEEVAR LSVKAAEAVG GGVVAVDLFE SERGLLVNEV DATA SEQUENCE NHTMEFKNSV HTTGVDIPGE ILKYAWSLAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.510 176.300 0.350 0.000 1.140 1 M CA 0.000 55.508 55.300 0.347 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 L N 2.260 123.642 121.223 0.265 0.000 2.380 2 L HA 0.852 5.196 4.340 0.007 0.000 0.273 2 L C -0.633 176.379 176.870 0.236 0.000 1.138 2 L CA 0.348 55.348 54.840 0.267 0.000 0.832 2 L CB 1.311 43.473 42.059 0.172 0.000 1.124 2 L HN 0.825 nan 8.230 nan 0.000 0.454 3 A N 6.576 129.530 122.820 0.223 0.000 2.287 3 A HA 0.648 4.972 4.320 0.007 0.000 0.317 3 A C -0.548 177.189 177.584 0.255 0.000 1.220 3 A CA -0.497 51.670 52.037 0.216 0.000 0.835 3 A CB 0.277 19.377 19.000 0.166 0.000 1.180 3 A HN 0.720 nan 8.150 nan 0.000 0.500 4 I N 3.989 124.758 120.570 0.332 0.000 2.306 4 I HA 0.179 4.353 4.170 0.007 0.000 0.288 4 I C -0.558 175.815 176.117 0.425 0.000 1.036 4 I CA -0.158 61.368 61.300 0.376 0.000 1.221 4 I CB 0.861 39.158 38.000 0.494 0.000 1.385 4 I HN 0.522 nan 8.210 nan 0.000 0.472 5 L N 8.180 129.592 121.223 0.315 0.000 2.331 5 L HA 0.351 4.695 4.340 0.007 0.000 0.278 5 L C -0.431 176.633 176.870 0.324 0.000 1.106 5 L CA -0.276 54.714 54.840 0.251 0.000 0.824 5 L CB 0.130 42.277 42.059 0.147 0.000 1.142 5 L HN 0.527 nan 8.230 nan 0.000 0.443 6 Y N 0.721 121.127 120.300 0.176 0.000 2.670 6 Y HA 0.539 5.093 4.550 0.007 0.000 0.334 6 Y C -0.716 175.275 175.900 0.152 0.000 1.185 6 Y CA -1.037 57.170 58.100 0.179 0.000 1.053 6 Y CB 1.193 39.812 38.460 0.265 0.000 1.298 6 Y HN 0.493 nan 8.280 nan 0.000 0.459 7 D N -0.494 120.010 120.400 0.174 0.000 2.760 7 D HA 0.199 4.843 4.640 0.007 0.000 0.285 7 D C -0.156 176.406 176.300 0.437 0.000 1.178 7 D CA 0.077 54.133 54.000 0.093 0.000 1.031 7 D CB 0.395 41.186 40.800 -0.016 0.000 1.544 7 D HN 0.397 nan 8.370 nan 0.000 0.468 8 R N 0.820 121.535 120.500 0.359 0.000 2.393 8 R HA 0.486 4.830 4.340 0.007 0.000 0.315 8 R C -0.743 175.704 176.300 0.245 0.000 0.952 8 R CA -0.644 55.630 56.100 0.290 0.000 0.842 8 R CB 1.368 31.764 30.300 0.160 0.000 1.163 8 R HN 0.119 nan 8.270 nan 0.000 0.450 9 I N 5.739 126.425 120.570 0.194 0.000 2.421 9 I HA 0.113 4.287 4.170 0.007 0.000 0.291 9 I C 0.461 176.564 176.117 -0.024 0.000 1.089 9 I CA 0.201 61.519 61.300 0.029 0.000 1.354 9 I CB 0.450 38.445 38.000 -0.009 0.000 1.413 9 I HN 0.362 nan 8.210 nan 0.000 0.513 10 R N 7.119 127.572 120.500 -0.079 0.000 2.700 10 R HA 0.392 4.737 4.340 0.007 0.000 0.253 10 R C -1.727 174.482 176.300 -0.152 0.000 1.091 10 R CA -1.421 54.621 56.100 -0.096 0.000 1.104 10 R CB -0.027 30.210 30.300 -0.105 0.000 1.202 10 R HN 0.207 nan 8.270 nan 0.000 0.532 11 P HA -0.168 nan 4.420 nan 0.000 0.218 11 P C -0.035 177.152 177.300 -0.188 0.000 1.148 11 P CA 1.306 64.325 63.100 -0.135 0.000 0.822 11 P CB 0.202 31.841 31.700 -0.101 0.000 0.784 12 D N -0.281 119.947 120.400 -0.285 0.000 2.097 12 D HA -0.169 4.475 4.640 0.007 0.000 0.195 12 D C 1.720 177.856 176.300 -0.273 0.000 0.989 12 D CA 1.266 54.995 54.000 -0.451 0.000 0.827 12 D CB -0.242 40.118 40.800 -0.732 0.000 0.966 12 D HN 0.217 nan 8.370 nan 0.000 0.456 13 E N 0.772 120.764 120.200 -0.345 0.000 2.072 13 E HA -0.069 4.285 4.350 0.007 0.000 0.191 13 E C 2.195 178.215 176.600 -0.968 0.000 0.985 13 E CA 0.604 56.651 56.400 -0.589 0.000 0.801 13 E CB -0.073 29.284 29.700 -0.572 0.000 0.750 13 E HN 0.179 nan 8.360 nan 0.000 0.452 14 R N -0.192 119.941 120.500 -0.612 0.000 2.081 14 R HA -0.065 4.279 4.340 0.007 0.000 0.235 14 R C 2.346 178.519 176.300 -0.211 0.000 1.131 14 R CA 1.470 57.334 56.100 -0.394 0.000 0.960 14 R CB -0.328 29.887 30.300 -0.143 0.000 0.856 14 R HN 0.284 nan 8.270 nan 0.000 0.436 15 M N 0.423 119.941 119.600 -0.138 0.000 2.159 15 M HA -0.155 4.329 4.480 0.007 0.000 0.263 15 M C 2.250 178.525 176.300 -0.041 0.000 1.063 15 M CA 1.508 56.795 55.300 -0.022 0.000 1.110 15 M CB -0.239 32.425 32.600 0.106 0.000 1.374 15 M HN 0.123 nan 8.290 nan 0.000 0.411 16 L N -0.835 120.330 121.223 -0.097 0.000 2.017 16 L HA -0.188 4.156 4.340 0.007 0.000 0.208 16 L C 2.336 179.156 176.870 -0.084 0.000 1.073 16 L CA 1.540 56.324 54.840 -0.094 0.000 0.745 16 L CB -0.675 41.334 42.059 -0.084 0.000 0.894 16 L HN 0.248 nan 8.230 nan 0.000 0.432 17 F N 0.317 120.178 119.950 -0.148 0.000 2.069 17 F HA -0.267 4.264 4.527 0.007 0.000 0.298 17 F C 2.620 178.332 175.800 -0.148 0.000 1.113 17 F CA 0.990 58.879 58.000 -0.186 0.000 1.214 17 F CB -0.333 38.661 39.000 -0.011 0.000 0.978 17 F HN 0.148 nan 8.300 nan 0.000 0.474 18 E N 0.068 120.339 120.200 0.119 0.000 2.077 18 E HA -0.180 4.174 4.350 0.007 0.000 0.193 18 E C 2.278 178.875 176.600 -0.006 0.000 0.989 18 E CA 0.642 57.076 56.400 0.057 0.000 0.800 18 E CB -0.162 29.563 29.700 0.041 0.000 0.746 18 E HN 0.246 nan 8.360 nan 0.000 0.452 19 R N 0.503 120.975 120.500 -0.047 0.000 2.092 19 R HA -0.014 4.330 4.340 0.007 0.000 0.231 19 R C 2.234 178.468 176.300 -0.110 0.000 1.119 19 R CA 1.125 57.180 56.100 -0.075 0.000 0.970 19 R CB -0.769 29.474 30.300 -0.095 0.000 0.864 19 R HN 0.163 nan 8.270 nan 0.000 0.440 20 A N 1.302 124.007 122.820 -0.192 0.000 1.902 20 A HA -0.190 4.134 4.320 0.007 0.000 0.217 20 A C 2.057 179.569 177.584 -0.121 0.000 1.181 20 A CA 1.575 53.443 52.037 -0.282 0.000 0.623 20 A CB -0.377 18.182 19.000 -0.736 0.000 0.818 20 A HN 0.368 nan 8.150 nan 0.000 0.443 21 E N -0.337 119.847 120.200 -0.026 0.000 2.077 21 E HA -0.098 4.256 4.350 0.007 0.000 0.193 21 E C 2.242 178.852 176.600 0.017 0.000 0.989 21 E CA 1.058 57.504 56.400 0.075 0.000 0.800 21 E CB -0.279 29.488 29.700 0.111 0.000 0.746 21 E HN 0.621 nan 8.360 nan 0.000 0.452 22 A N 0.637 123.452 122.820 -0.008 0.000 2.014 22 A HA -0.072 4.252 4.320 0.007 0.000 0.218 22 A C 2.036 179.604 177.584 -0.026 0.000 1.163 22 A CA 0.812 52.841 52.037 -0.014 0.000 0.652 22 A CB -0.286 18.703 19.000 -0.018 0.000 0.808 22 A HN 0.137 nan 8.150 nan 0.000 0.449 23 L N -1.336 119.858 121.223 -0.048 0.000 2.492 23 L HA 0.169 4.514 4.340 0.007 0.000 0.223 23 L C 1.584 178.420 176.870 -0.058 0.000 1.132 23 L CA 0.545 55.351 54.840 -0.056 0.000 0.850 23 L CB -0.192 41.816 42.059 -0.085 0.000 0.966 23 L HN 0.554 nan 8.230 nan 0.000 0.454 24 G N 1.391 110.161 108.800 -0.051 0.000 2.198 24 G HA2 -0.301 3.663 3.960 0.007 0.000 0.257 24 G HA3 -0.301 3.663 3.960 0.007 0.000 0.257 24 G C -0.085 174.749 174.900 -0.110 0.000 1.042 24 G CA 0.000 45.073 45.100 -0.046 0.000 0.791 24 G HN 0.261 nan 8.290 nan 0.000 0.502 25 L N 1.992 123.110 121.223 -0.175 0.000 2.255 25 L HA 0.455 4.799 4.340 0.007 0.000 0.289 25 L C -1.409 175.294 176.870 -0.279 0.000 1.046 25 L CA -2.257 52.340 54.840 -0.404 0.000 0.816 25 L CB 1.022 42.796 42.059 -0.475 0.000 1.197 25 L HN 0.004 nan 8.230 nan 0.000 0.427 26 P HA 0.036 nan 4.420 nan 0.000 0.262 26 P C -1.612 175.641 177.300 -0.078 0.000 1.199 26 P CA 0.476 63.485 63.100 -0.151 0.000 0.763 26 P CB 0.225 31.867 31.700 -0.097 0.000 0.790 27 Y N 1.442 121.652 120.300 -0.151 0.000 2.705 27 Y HA 0.737 5.291 4.550 0.007 0.000 0.332 27 Y C -1.514 174.355 175.900 -0.051 0.000 1.221 27 Y CA -1.442 56.605 58.100 -0.087 0.000 1.059 27 Y CB 1.543 39.954 38.460 -0.082 0.000 1.298 27 Y HN 0.481 nan 8.280 nan 0.000 0.459 28 K N 0.909 121.181 120.400 -0.213 0.000 2.546 28 K HA 0.557 4.881 4.320 0.007 0.000 0.264 28 K C -2.016 174.579 176.600 -0.008 0.000 0.937 28 K CA -1.147 54.958 56.287 -0.303 0.000 0.833 28 K CB 2.649 35.069 32.500 -0.134 0.000 1.378 28 K HN 0.677 nan 8.250 nan 0.000 0.432 29 K N 1.578 121.936 120.400 -0.069 0.000 2.234 29 K HA 0.341 4.665 4.320 0.007 0.000 0.282 29 K C -0.829 175.933 176.600 0.269 0.000 1.039 29 K CA -0.849 55.519 56.287 0.134 0.000 0.928 29 K CB 1.691 34.127 32.500 -0.105 0.000 1.039 29 K HN 0.302 nan 8.250 nan 0.000 0.470 30 V N 4.236 124.374 119.914 0.374 0.000 2.376 30 V HA 0.087 4.211 4.120 0.007 0.000 0.287 30 V C -0.961 175.113 176.094 -0.033 0.000 1.015 30 V CA -0.887 61.525 62.300 0.186 0.000 0.834 30 V CB 0.612 32.514 31.823 0.133 0.000 1.001 30 V HN 0.685 nan 8.190 nan 0.000 0.428 31 Y N 4.693 124.822 120.300 -0.286 0.000 2.640 31 Y HA 0.179 4.734 4.550 0.007 0.000 0.355 31 Y C 1.292 177.001 175.900 -0.317 0.000 1.088 31 Y CA -0.017 57.715 58.100 -0.613 0.000 1.443 31 Y CB 1.060 39.336 38.460 -0.306 0.000 1.224 31 Y HN 0.526 nan 8.280 nan 0.000 0.516 32 V N 7.857 127.423 119.914 -0.581 0.000 2.332 32 V HA -0.244 3.880 4.120 0.007 0.000 0.248 32 V C -0.693 175.109 176.094 -0.487 0.000 1.055 32 V CA 1.844 63.901 62.300 -0.406 0.000 1.038 32 V CB -1.448 30.218 31.823 -0.260 0.000 0.651 32 V HN 0.669 nan 8.190 nan 0.000 0.450 33 P HA -0.158 nan 4.420 nan 0.000 0.217 33 P C 1.066 178.157 177.300 -0.348 0.000 1.148 33 P CA 1.965 64.726 63.100 -0.566 0.000 0.828 33 P CB -0.070 31.201 31.700 -0.714 0.000 0.783 34 A N -2.029 120.591 122.820 -0.334 0.000 2.387 34 A HA 0.193 4.517 4.320 0.007 0.000 0.234 34 A C 0.513 178.055 177.584 -0.069 0.000 1.253 34 A CA -0.250 51.743 52.037 -0.072 0.000 0.894 34 A CB -0.685 18.394 19.000 0.133 0.000 0.963 34 A HN 0.113 nan 8.150 nan 0.000 0.508 35 L N 2.420 123.566 121.223 -0.129 0.000 2.313 35 L HA 0.383 4.727 4.340 0.007 0.000 0.282 35 L C -2.250 174.548 176.870 -0.120 0.000 1.092 35 L CA -1.844 52.941 54.840 -0.091 0.000 0.831 35 L CB 0.513 42.518 42.059 -0.090 0.000 1.159 35 L HN 0.036 nan 8.230 nan 0.000 0.442 36 P HA 0.171 nan 4.420 nan 0.000 0.282 36 P C -1.108 176.058 177.300 -0.223 0.000 1.274 36 P CA -0.093 62.936 63.100 -0.118 0.000 0.770 36 P CB 0.696 32.364 31.700 -0.054 0.000 0.867 37 M N 3.560 122.918 119.600 -0.403 0.000 2.480 37 M HA 0.242 4.726 4.480 0.007 0.000 0.320 37 M C -0.642 175.325 176.300 -0.555 0.000 1.141 37 M CA -0.650 54.067 55.300 -0.971 0.000 1.102 37 M CB 1.208 33.052 32.600 -1.260 0.000 1.249 37 M HN 0.006 nan 8.290 nan 0.000 0.446 38 V N 3.711 123.521 119.914 -0.172 0.000 2.370 38 V HA 0.380 4.505 4.120 0.007 0.000 0.279 38 V C 0.377 176.606 176.094 0.226 0.000 1.029 38 V CA -0.754 61.558 62.300 0.020 0.000 0.870 38 V CB 1.555 33.395 31.823 0.028 0.000 0.984 38 V HN 0.697 nan 8.190 nan 0.000 0.451 39 L N 4.550 125.898 121.223 0.209 0.000 2.490 39 L HA 0.402 4.746 4.340 0.007 0.000 0.274 39 L C 1.486 178.426 176.870 0.117 0.000 1.201 39 L CA 1.280 56.248 54.840 0.213 0.000 0.869 39 L CB 0.220 42.360 42.059 0.135 0.000 1.123 39 L HN 1.011 nan 8.230 nan 0.000 0.484 40 G N 2.005 110.853 108.800 0.081 0.000 2.195 40 G HA2 -0.224 3.740 3.960 0.007 0.000 0.246 40 G HA3 -0.224 3.740 3.960 0.007 0.000 0.246 40 G C 0.027 174.954 174.900 0.046 0.000 0.984 40 G CA 0.238 45.364 45.100 0.044 0.000 0.633 40 G HN 0.771 nan 8.290 nan 0.000 0.525 41 E N -0.190 120.059 120.200 0.081 0.000 2.361 41 E HA 0.495 4.849 4.350 0.007 0.000 0.270 41 E C -0.144 176.523 176.600 0.111 0.000 0.911 41 E CA -1.055 55.389 56.400 0.073 0.000 0.818 41 E CB 1.398 31.134 29.700 0.060 0.000 1.332 41 E HN 0.358 nan 8.360 nan 0.000 0.402 42 R N 3.679 124.219 120.500 0.066 0.000 2.522 42 R HA 0.153 4.498 4.340 0.007 0.000 0.284 42 R C -2.026 174.330 176.300 0.093 0.000 1.032 42 R CA -0.820 55.323 56.100 0.073 0.000 1.049 42 R CB 0.194 30.505 30.300 0.018 0.000 0.956 42 R HN 0.312 nan 8.270 nan 0.000 0.422 43 P HA 0.060 nan 4.420 nan 0.000 0.272 43 P C -0.243 177.096 177.300 0.065 0.000 1.230 43 P CA -0.230 62.927 63.100 0.095 0.000 0.788 43 P CB 0.667 32.435 31.700 0.113 0.000 0.949 44 K N 0.837 121.265 120.400 0.046 0.000 2.147 44 K HA -0.167 4.157 4.320 0.007 0.000 0.205 44 K C 1.468 178.090 176.600 0.037 0.000 1.049 44 K CA 1.398 57.706 56.287 0.035 0.000 0.936 44 K CB -0.086 32.430 32.500 0.026 0.000 0.722 44 K HN 0.422 nan 8.250 nan 0.000 0.446 45 E N 0.744 120.971 120.200 0.045 0.000 2.209 45 E HA -0.130 4.224 4.350 0.007 0.000 0.196 45 E C 1.265 177.898 176.600 0.056 0.000 0.993 45 E CA 0.887 57.316 56.400 0.048 0.000 0.819 45 E CB -0.024 29.708 29.700 0.054 0.000 0.745 45 E HN 0.263 nan 8.360 nan 0.000 0.477 46 L N 0.890 122.151 121.223 0.064 0.000 2.653 46 L HA 0.157 4.501 4.340 0.007 0.000 0.231 46 L C -0.039 176.860 176.870 0.048 0.000 1.153 46 L CA -0.188 54.691 54.840 0.065 0.000 0.933 46 L CB -0.122 41.982 42.059 0.076 0.000 1.175 46 L HN -0.013 nan 8.230 nan 0.000 0.473 47 E N 0.871 121.095 120.200 0.039 0.000 2.417 47 E HA 0.172 4.526 4.350 0.007 0.000 0.261 47 E C 1.131 177.751 176.600 0.033 0.000 1.000 47 E CA 0.646 57.064 56.400 0.030 0.000 0.919 47 E CB 0.521 30.235 29.700 0.023 0.000 0.955 47 E HN 0.343 nan 8.360 nan 0.000 0.455 48 G N 2.115 110.936 108.800 0.035 0.000 2.179 48 G HA2 -0.291 3.674 3.960 0.007 0.000 0.260 48 G HA3 -0.291 3.674 3.960 0.007 0.000 0.260 48 G C 0.333 175.275 174.900 0.070 0.000 0.977 48 G CA 0.042 45.170 45.100 0.046 0.000 0.641 48 G HN 0.439 nan 8.290 nan 0.000 0.533 49 V N 2.034 121.989 119.914 0.068 0.000 2.470 49 V HA 0.471 4.596 4.120 0.007 0.000 0.276 49 V C 1.600 177.744 176.094 0.084 0.000 1.040 49 V CA 1.128 63.484 62.300 0.093 0.000 1.008 49 V CB 1.194 33.069 31.823 0.086 0.000 0.990 49 V HN 0.684 nan 8.190 nan 0.000 0.477 50 T N 1.503 116.128 114.554 0.119 0.000 2.985 50 T HA 0.351 4.705 4.350 0.007 0.000 0.254 50 T C 0.089 174.825 174.700 0.061 0.000 1.021 50 T CA 0.061 62.201 62.100 0.067 0.000 0.957 50 T CB 0.741 69.632 68.868 0.038 0.000 1.047 50 T HN 0.506 nan 8.240 nan 0.000 0.511 51 V N 0.056 120.048 119.914 0.130 0.000 3.098 51 V HA 0.763 4.887 4.120 0.007 0.000 0.294 51 V C -2.065 174.124 176.094 0.157 0.000 1.351 51 V CA -0.488 61.885 62.300 0.120 0.000 0.999 51 V CB 1.739 33.644 31.823 0.136 0.000 1.104 51 V HN 0.671 nan 8.190 nan 0.000 0.438 52 A N 4.840 127.738 122.820 0.130 0.000 2.414 52 A HA 0.914 5.238 4.320 0.007 0.000 0.306 52 A C -1.687 175.988 177.584 0.153 0.000 1.054 52 A CA -0.604 51.521 52.037 0.147 0.000 0.724 52 A CB 1.771 20.845 19.000 0.125 0.000 1.267 52 A HN 1.465 nan 8.150 nan 0.000 0.418 53 L N 1.262 122.591 121.223 0.176 0.000 2.280 53 L HA 0.465 4.809 4.340 0.007 0.000 0.287 53 L C -0.021 176.958 176.870 0.181 0.000 1.023 53 L CA -0.064 54.883 54.840 0.179 0.000 0.819 53 L CB 1.305 43.475 42.059 0.185 0.000 1.212 53 L HN 0.709 nan 8.230 nan 0.000 0.420 54 E N 5.067 125.364 120.200 0.162 0.000 2.003 54 E HA 0.143 4.497 4.350 0.007 0.000 0.279 54 E C -0.188 176.511 176.600 0.166 0.000 1.132 54 E CA -0.015 56.474 56.400 0.149 0.000 0.888 54 E CB 0.382 30.151 29.700 0.115 0.000 1.056 54 E HN 0.499 nan 8.360 nan 0.000 0.399 55 R N 2.571 123.180 120.500 0.181 0.000 2.586 55 R HA 0.176 4.520 4.340 0.007 0.000 0.336 55 R C -0.207 176.193 176.300 0.167 0.000 1.060 55 R CA -0.287 55.918 56.100 0.176 0.000 1.079 55 R CB -0.364 30.050 30.300 0.190 0.000 1.317 55 R HN 0.400 nan 8.270 nan 0.000 0.568 56 C N 0.666 120.052 119.300 0.144 0.000 2.637 56 C HA 0.057 4.521 4.460 0.007 0.000 0.418 56 C C 2.533 177.585 174.990 0.104 0.000 1.319 56 C CA -0.551 58.536 59.018 0.115 0.000 1.949 56 C CB 0.796 28.573 27.740 0.062 0.000 2.639 56 C HN 0.211 nan 8.230 nan 0.000 0.594 57 V N 2.847 122.814 119.914 0.090 0.000 2.358 57 V HA -0.090 4.034 4.120 0.007 0.000 0.246 57 V C 1.521 177.653 176.094 0.064 0.000 1.047 57 V CA 1.789 64.128 62.300 0.066 0.000 1.035 57 V CB -0.380 31.477 31.823 0.058 0.000 0.658 57 V HN 0.925 nan 8.190 nan 0.000 0.452 58 S N -0.329 115.404 115.700 0.055 0.000 2.505 58 S HA 0.073 4.547 4.470 0.007 0.000 0.276 58 S C 1.063 175.700 174.600 0.062 0.000 1.274 58 S CA -0.317 57.910 58.200 0.045 0.000 1.053 58 S CB 1.049 64.262 63.200 0.020 0.000 0.919 58 S HN 0.465 nan 8.310 nan 0.000 0.490 59 Q N 3.047 122.893 119.800 0.077 0.000 2.079 59 Q HA -0.099 4.245 4.340 0.007 0.000 0.200 59 Q C 2.428 178.447 176.000 0.032 0.000 0.974 59 Q CA 1.688 57.547 55.803 0.093 0.000 0.840 59 Q CB -0.312 28.498 28.738 0.120 0.000 0.898 59 Q HN 0.993 nan 8.270 nan 0.000 0.430 60 S N 0.997 116.712 115.700 0.024 0.000 2.359 60 S HA -0.238 4.236 4.470 0.007 0.000 0.224 60 S C 1.982 176.580 174.600 -0.004 0.000 1.035 60 S CA 1.281 59.486 58.200 0.009 0.000 1.018 60 S CB -0.336 62.867 63.200 0.006 0.000 0.876 60 S HN 0.300 nan 8.310 nan 0.000 0.448 61 R N 1.459 121.955 120.500 -0.007 0.000 2.075 61 R HA 0.011 4.355 4.340 0.007 0.000 0.232 61 R C 2.551 178.842 176.300 -0.014 0.000 1.126 61 R CA 1.443 57.528 56.100 -0.025 0.000 0.963 61 R CB -1.145 29.130 30.300 -0.042 0.000 0.858 61 R HN 0.524 nan 8.270 nan 0.000 0.435 62 G N 1.399 110.202 108.800 0.006 0.000 2.421 62 G HA2 -0.270 3.694 3.960 0.007 0.000 0.216 62 G HA3 -0.270 3.694 3.960 0.007 0.000 0.216 62 G C 1.296 176.192 174.900 -0.006 0.000 1.171 62 G CA 0.750 45.859 45.100 0.016 0.000 0.775 62 G HN 0.322 nan 8.290 nan 0.000 0.543 63 L N 1.431 122.635 121.223 -0.032 0.000 2.056 63 L HA 0.199 4.543 4.340 0.007 0.000 0.207 63 L C 3.017 179.887 176.870 -0.000 0.000 1.078 63 L CA 2.154 56.969 54.840 -0.040 0.000 0.749 63 L CB -0.856 41.172 42.059 -0.051 0.000 0.901 63 L HN 0.229 nan 8.230 nan 0.000 0.433 64 A N -0.473 122.349 122.820 0.004 0.000 1.933 64 A HA -0.085 4.239 4.320 0.007 0.000 0.218 64 A C 2.430 180.040 177.584 0.044 0.000 1.175 64 A CA 1.844 53.890 52.037 0.015 0.000 0.628 64 A CB -1.111 17.883 19.000 -0.010 0.000 0.814 64 A HN 0.587 nan 8.150 nan 0.000 0.444 65 A N -0.310 122.532 122.820 0.037 0.000 1.897 65 A HA 0.264 4.588 4.320 0.007 0.000 0.215 65 A C 2.484 180.137 177.584 0.115 0.000 1.181 65 A CA 1.765 53.851 52.037 0.082 0.000 0.620 65 A CB -0.933 18.094 19.000 0.044 0.000 0.821 65 A HN 1.000 nan 8.150 nan 0.000 0.443 66 A N -0.038 122.822 122.820 0.067 0.000 1.902 66 A HA -0.166 4.158 4.320 0.007 0.000 0.217 66 A C 2.234 179.851 177.584 0.056 0.000 1.181 66 A CA 1.564 53.634 52.037 0.055 0.000 0.623 66 A CB -0.459 18.555 19.000 0.024 0.000 0.818 66 A HN 0.538 nan 8.150 nan 0.000 0.443 67 R N -2.223 118.314 120.500 0.062 0.000 2.081 67 R HA -0.162 4.183 4.340 0.007 0.000 0.235 67 R C 2.162 178.520 176.300 0.097 0.000 1.131 67 R CA 1.715 57.853 56.100 0.063 0.000 0.960 67 R CB -0.540 29.797 30.300 0.061 0.000 0.856 67 R HN 0.668 nan 8.270 nan 0.000 0.436 68 Y N 1.406 121.705 120.300 -0.002 0.000 2.128 68 Y HA -0.213 4.341 4.550 0.007 0.000 0.284 68 Y C 1.963 177.865 175.900 0.004 0.000 1.154 68 Y CA 1.348 59.447 58.100 -0.000 0.000 1.149 68 Y CB -0.294 38.163 38.460 -0.005 0.000 0.976 68 Y HN -0.034 nan 8.280 nan 0.000 0.505 69 L N 0.016 121.215 121.223 -0.040 0.000 2.079 69 L HA -0.225 4.119 4.340 0.007 0.000 0.210 69 L C 2.501 179.297 176.870 -0.123 0.000 1.081 69 L CA 2.461 57.229 54.840 -0.120 0.000 0.752 69 L CB -1.895 40.164 42.059 -0.000 0.000 0.896 69 L HN 0.486 nan 8.230 nan 0.000 0.433 70 T N -2.916 111.598 114.554 -0.067 0.000 2.867 70 T HA -0.068 4.286 4.350 0.007 0.000 0.268 70 T C 1.941 176.590 174.700 -0.084 0.000 1.057 70 T CA 0.942 63.008 62.100 -0.055 0.000 1.136 70 T CB -0.239 68.615 68.868 -0.022 0.000 0.874 70 T HN 0.255 nan 8.240 nan 0.000 0.466 71 A N 1.399 124.150 122.820 -0.115 0.000 2.015 71 A HA 0.290 4.614 4.320 0.007 0.000 0.219 71 A C 2.294 179.771 177.584 -0.179 0.000 1.163 71 A CA 0.910 52.875 52.037 -0.121 0.000 0.646 71 A CB -0.716 18.229 19.000 -0.091 0.000 0.806 71 A HN 0.579 nan 8.150 nan 0.000 0.448 72 L N -1.309 119.747 121.223 -0.278 0.000 2.591 72 L HA 0.179 4.523 4.340 0.007 0.000 0.228 72 L C 1.645 178.434 176.870 -0.136 0.000 1.133 72 L CA 0.507 55.201 54.840 -0.244 0.000 0.880 72 L CB -0.249 41.605 42.059 -0.341 0.000 1.033 72 L HN 0.562 nan 8.230 nan 0.000 0.450 73 G N 1.126 109.861 108.800 -0.108 0.000 2.143 73 G HA2 -0.286 3.678 3.960 0.007 0.000 0.248 73 G HA3 -0.286 3.678 3.960 0.007 0.000 0.248 73 G C 0.148 175.013 174.900 -0.059 0.000 0.991 73 G CA -0.146 44.912 45.100 -0.070 0.000 0.689 73 G HN 0.314 nan 8.290 nan 0.000 0.522 74 I N 2.724 123.256 120.570 -0.065 0.000 2.315 74 I HA 0.282 4.456 4.170 0.007 0.000 0.291 74 I C -1.583 174.522 176.117 -0.021 0.000 1.006 74 I CA -2.420 58.858 61.300 -0.036 0.000 1.265 74 I CB 1.426 39.410 38.000 -0.028 0.000 1.387 74 I HN -0.092 nan 8.210 nan 0.000 0.475 75 P HA -0.015 nan 4.420 nan 0.000 0.264 75 P C -0.676 176.637 177.300 0.020 0.000 1.193 75 P CA 0.125 63.219 63.100 -0.009 0.000 0.763 75 P CB 1.538 33.219 31.700 -0.032 0.000 0.810 76 V N 5.074 125.007 119.914 0.032 0.000 2.487 76 V HA 0.200 4.324 4.120 0.007 0.000 0.298 76 V C -0.352 175.791 176.094 0.083 0.000 1.028 76 V CA -0.979 61.358 62.300 0.062 0.000 0.860 76 V CB 2.218 34.075 31.823 0.057 0.000 0.991 76 V HN 0.211 nan 8.190 nan 0.000 0.427 77 V N 7.774 127.759 119.914 0.118 0.000 2.415 77 V HA 0.383 4.507 4.120 0.007 0.000 0.267 77 V C 0.003 176.189 176.094 0.154 0.000 1.042 77 V CA 0.078 62.478 62.300 0.167 0.000 1.000 77 V CB -0.030 31.930 31.823 0.229 0.000 1.015 77 V HN 1.131 nan 8.190 nan 0.000 0.478 78 N N 3.894 122.680 118.700 0.144 0.000 2.593 78 N HA -0.115 4.629 4.740 0.007 0.000 0.269 78 N C -0.068 175.481 175.510 0.065 0.000 1.356 78 N CA 0.221 53.335 53.050 0.107 0.000 0.884 78 N CB -0.197 38.363 38.487 0.122 0.000 0.913 78 N HN 0.728 nan 8.380 nan 0.000 0.497 79 R N 2.637 123.168 120.500 0.052 0.000 2.801 79 R HA 0.175 4.519 4.340 0.007 0.000 0.273 79 R C -1.240 175.062 176.300 0.003 0.000 1.080 79 R CA -1.172 54.944 56.100 0.028 0.000 1.197 79 R CB 0.157 30.471 30.300 0.024 0.000 1.109 79 R HN 0.221 nan 8.270 nan 0.000 0.535 80 P HA -0.236 nan 4.420 nan 0.000 0.215 80 P C 0.789 178.070 177.300 -0.032 0.000 1.157 80 P CA 1.388 64.475 63.100 -0.022 0.000 0.874 80 P CB 0.094 31.790 31.700 -0.007 0.000 0.790 81 E N -0.391 119.798 120.200 -0.019 0.000 2.118 81 E HA -0.122 4.232 4.350 0.007 0.000 0.195 81 E C 2.015 178.603 176.600 -0.021 0.000 0.992 81 E CA 1.267 57.654 56.400 -0.021 0.000 0.804 81 E CB -1.578 28.112 29.700 -0.016 0.000 0.741 81 E HN 0.128 nan 8.360 nan 0.000 0.458 82 V N 1.909 121.817 119.914 -0.010 0.000 2.358 82 V HA -0.201 3.923 4.120 0.007 0.000 0.246 82 V C 2.591 178.681 176.094 -0.007 0.000 1.047 82 V CA 1.400 63.703 62.300 0.006 0.000 1.035 82 V CB -0.469 31.374 31.823 0.033 0.000 0.658 82 V HN 0.158 nan 8.190 nan 0.000 0.452 83 I N 0.881 121.400 120.570 -0.085 0.000 2.163 83 I HA -0.286 3.888 4.170 0.007 0.000 0.243 83 I C 2.707 178.703 176.117 -0.202 0.000 1.085 83 I CA 2.254 63.365 61.300 -0.315 0.000 1.347 83 I CB -0.492 37.263 38.000 -0.408 0.000 1.044 83 I HN 0.541 nan 8.210 nan 0.000 0.408 84 E N 1.686 121.824 120.200 -0.103 0.000 2.152 84 E HA -0.127 4.227 4.350 0.007 0.000 0.192 84 E C 2.170 178.765 176.600 -0.008 0.000 0.983 84 E CA 1.068 57.442 56.400 -0.043 0.000 0.818 84 E CB -0.266 29.415 29.700 -0.031 0.000 0.758 84 E HN 0.441 nan 8.360 nan 0.000 0.467 85 A N 0.920 123.733 122.820 -0.012 0.000 2.015 85 A HA -0.076 4.248 4.320 0.007 0.000 0.219 85 A C 2.243 179.835 177.584 0.013 0.000 1.163 85 A CA 1.091 53.123 52.037 -0.010 0.000 0.646 85 A CB -0.609 18.379 19.000 -0.019 0.000 0.806 85 A HN 0.472 nan 8.150 nan 0.000 0.448 86 C N -1.804 117.532 119.300 0.060 0.000 2.519 86 C HA 0.214 4.678 4.460 0.007 0.000 0.281 86 C C 2.792 177.855 174.990 0.123 0.000 1.331 86 C CA 0.419 59.501 59.018 0.106 0.000 1.725 86 C CB -1.111 26.752 27.740 0.205 0.000 2.079 86 C HN 0.653 nan 8.230 nan 0.000 0.496 87 G N -0.354 108.565 108.800 0.197 0.000 2.848 87 G HA2 -0.021 3.943 3.960 0.007 0.000 0.208 87 G HA3 -0.021 3.943 3.960 0.007 0.000 0.208 87 G C 0.084 175.017 174.900 0.055 0.000 1.152 87 G CA 0.583 45.777 45.100 0.157 0.000 0.789 87 G HN 0.515 nan 8.290 nan 0.000 0.531 88 D N -0.346 120.074 120.400 0.033 0.000 2.453 88 D HA 0.335 4.979 4.640 0.007 0.000 0.238 88 D C 0.979 177.274 176.300 -0.008 0.000 1.088 88 D CA -0.643 53.370 54.000 0.021 0.000 0.854 88 D CB 1.431 42.263 40.800 0.052 0.000 1.076 88 D HN -0.252 nan 8.370 nan 0.000 0.533 89 K N 2.639 122.974 120.400 -0.109 0.000 2.103 89 K HA -0.094 4.230 4.320 0.007 0.000 0.207 89 K C 1.609 178.230 176.600 0.035 0.000 1.048 89 K CA 0.977 57.108 56.287 -0.260 0.000 0.930 89 K CB -0.280 31.688 32.500 -0.887 0.000 0.716 89 K HN 0.617 nan 8.250 nan 0.000 0.444 90 W N 0.570 121.849 121.300 -0.035 0.000 2.379 90 W HA -0.191 4.475 4.660 0.010 0.000 0.307 90 W C 1.827 178.395 176.519 0.081 0.000 1.200 90 W CA 1.211 58.652 57.345 0.160 0.000 1.297 90 W CB -0.050 29.493 29.460 0.138 0.000 1.140 90 W HN 0.134 nan 8.180 nan 0.000 0.507 91 A N 0.163 123.025 122.820 0.071 0.000 1.908 91 A HA -0.297 4.027 4.320 0.007 0.000 0.218 91 A C 1.887 179.409 177.584 -0.102 0.000 1.181 91 A CA 2.710 54.700 52.037 -0.079 0.000 0.627 91 A CB -1.585 17.405 19.000 -0.017 0.000 0.818 91 A HN 0.378 nan 8.150 nan 0.000 0.445 92 T N -1.407 113.122 114.554 -0.041 0.000 2.777 92 T HA -0.103 4.251 4.350 0.007 0.000 0.266 92 T C 2.120 176.786 174.700 -0.056 0.000 1.040 92 T CA 2.131 64.205 62.100 -0.044 0.000 1.141 92 T CB -0.413 68.439 68.868 -0.027 0.000 0.868 92 T HN 0.396 nan 8.240 nan 0.000 0.444 93 S N 0.373 116.066 115.700 -0.013 0.000 2.382 93 S HA -0.051 4.423 4.470 0.007 0.000 0.228 93 S C 2.094 176.577 174.600 -0.194 0.000 1.027 93 S CA 1.174 59.362 58.200 -0.020 0.000 0.991 93 S CB -0.488 62.815 63.200 0.171 0.000 0.823 93 S HN 0.392 nan 8.310 nan 0.000 0.469 94 V N 1.826 121.511 119.914 -0.382 0.000 2.343 94 V HA -0.195 3.929 4.120 0.007 0.000 0.247 94 V C 2.599 178.555 176.094 -0.229 0.000 1.051 94 V CA 1.698 63.741 62.300 -0.430 0.000 1.036 94 V CB -1.087 30.387 31.823 -0.583 0.000 0.654 94 V HN 0.541 nan 8.190 nan 0.000 0.451 95 A N -0.391 122.325 122.820 -0.173 0.000 1.933 95 A HA -0.141 4.183 4.320 0.007 0.000 0.218 95 A C 2.177 179.707 177.584 -0.089 0.000 1.175 95 A CA 1.696 53.666 52.037 -0.112 0.000 0.628 95 A CB -0.462 18.488 19.000 -0.085 0.000 0.814 95 A HN 0.524 nan 8.150 nan 0.000 0.444 96 L N -0.997 120.175 121.223 -0.086 0.000 2.109 96 L HA -0.120 4.225 4.340 0.007 0.000 0.207 96 L C 3.068 179.899 176.870 -0.065 0.000 1.086 96 L CA 0.916 55.717 54.840 -0.066 0.000 0.760 96 L CB -0.555 41.471 42.059 -0.054 0.000 0.910 96 L HN 0.410 nan 8.230 nan 0.000 0.437 97 A N 0.393 123.163 122.820 -0.083 0.000 1.902 97 A HA -0.212 4.112 4.320 0.007 0.000 0.217 97 A C 2.313 179.857 177.584 -0.065 0.000 1.181 97 A CA 1.651 53.645 52.037 -0.073 0.000 0.623 97 A CB -0.337 18.606 19.000 -0.095 0.000 0.818 97 A HN 0.296 nan 8.150 nan 0.000 0.443 98 K N -0.329 120.025 120.400 -0.078 0.000 2.147 98 K HA 0.006 4.330 4.320 0.007 0.000 0.205 98 K C 1.752 178.324 176.600 -0.048 0.000 1.049 98 K CA 1.032 57.282 56.287 -0.062 0.000 0.936 98 K CB -0.215 32.243 32.500 -0.070 0.000 0.722 98 K HN 0.429 nan 8.250 nan 0.000 0.446 99 A N 0.413 123.204 122.820 -0.048 0.000 2.251 99 A HA 0.222 4.546 4.320 0.007 0.000 0.209 99 A C 1.179 178.743 177.584 -0.033 0.000 1.187 99 A CA 0.521 52.535 52.037 -0.038 0.000 0.823 99 A CB -0.385 18.592 19.000 -0.039 0.000 0.846 99 A HN 0.354 nan 8.150 nan 0.000 0.486 100 G N -0.845 107.934 108.800 -0.034 0.000 2.273 100 G HA2 -0.189 3.775 3.960 0.007 0.000 0.280 100 G HA3 -0.189 3.775 3.960 0.007 0.000 0.280 100 G C -0.207 174.677 174.900 -0.026 0.000 1.047 100 G CA 0.421 45.505 45.100 -0.028 0.000 0.869 100 G HN 0.314 nan 8.290 nan 0.000 0.502 101 L N 1.136 122.341 121.223 -0.031 0.000 2.343 101 L HA 0.587 4.931 4.340 0.007 0.000 0.275 101 L C -1.182 175.672 176.870 -0.027 0.000 1.056 101 L CA -2.580 52.242 54.840 -0.030 0.000 0.804 101 L CB 0.864 42.901 42.059 -0.037 0.000 1.203 101 L HN 0.053 nan 8.230 nan 0.000 0.440 102 P HA 0.221 nan 4.420 nan 0.000 0.276 102 P C -1.438 175.849 177.300 -0.021 0.000 1.230 102 P CA -0.353 62.738 63.100 -0.015 0.000 0.776 102 P CB 0.995 32.690 31.700 -0.008 0.000 0.888 103 Q N 2.144 121.938 119.800 -0.009 0.000 2.630 103 Q HA 0.614 4.958 4.340 0.007 0.000 0.295 103 Q C -3.161 172.854 176.000 0.025 0.000 0.944 103 Q CA -2.325 53.472 55.803 -0.010 0.000 0.766 103 Q CB 0.541 29.273 28.738 -0.011 0.000 1.471 103 Q HN 0.122 nan 8.270 nan 0.000 0.416 104 P HA 0.012 nan 4.420 nan 0.000 0.269 104 P C -1.080 176.268 177.300 0.080 0.000 1.215 104 P CA -0.240 62.915 63.100 0.092 0.000 0.780 104 P CB 0.475 32.266 31.700 0.152 0.000 0.898 105 K N 1.558 121.995 120.400 0.062 0.000 2.472 105 K HA 0.120 4.445 4.320 0.007 0.000 0.280 105 K C -0.626 176.100 176.600 0.210 0.000 1.028 105 K CA 0.674 56.988 56.287 0.045 0.000 1.045 105 K CB -0.237 32.168 32.500 -0.159 0.000 0.902 105 K HN 0.422 nan 8.250 nan 0.000 0.478 106 T N 2.137 116.815 114.554 0.206 0.000 2.900 106 T HA 0.721 5.075 4.350 0.007 0.000 0.295 106 T C -1.317 173.530 174.700 0.245 0.000 1.044 106 T CA -0.759 61.435 62.100 0.157 0.000 0.995 106 T CB 1.848 70.751 68.868 0.058 0.000 1.072 106 T HN 0.704 nan 8.240 nan 0.000 0.473 107 A N 1.808 124.655 122.820 0.044 0.000 2.594 107 A HA 0.911 5.235 4.320 0.007 0.000 0.291 107 A C -2.098 175.295 177.584 -0.318 0.000 1.105 107 A CA -0.694 51.348 52.037 0.008 0.000 0.694 107 A CB 1.603 20.586 19.000 -0.029 0.000 1.291 107 A HN 0.717 nan 8.150 nan 0.000 0.410 108 L N 0.486 121.406 121.223 -0.504 0.000 2.438 108 L HA 0.818 5.162 4.340 0.007 0.000 0.270 108 L C -0.065 176.579 176.870 -0.377 0.000 0.972 108 L CA 0.060 54.485 54.840 -0.692 0.000 0.831 108 L CB 1.742 42.799 42.059 -1.670 0.000 1.273 108 L HN 1.229 nan 8.230 nan 0.000 0.405 109 A N 1.770 124.480 122.820 -0.183 0.000 2.320 109 A HA 0.660 4.985 4.320 0.007 0.000 0.334 109 A C 0.518 178.133 177.584 0.051 0.000 1.147 109 A CA 0.227 52.239 52.037 -0.042 0.000 0.820 109 A CB 1.150 20.151 19.000 0.001 0.000 1.218 109 A HN 0.839 nan 8.150 nan 0.000 0.482 110 T N -2.212 112.377 114.554 0.059 0.000 3.085 110 T HA 0.391 4.745 4.350 0.007 0.000 0.264 110 T C -0.268 174.528 174.700 0.160 0.000 1.019 110 T CA 0.494 62.638 62.100 0.073 0.000 0.910 110 T CB -0.579 68.306 68.868 0.028 0.000 1.059 110 T HN 0.829 nan 8.240 nan 0.000 0.542 111 D N -0.942 119.587 120.400 0.214 0.000 2.599 111 D HA 0.306 4.950 4.640 0.007 0.000 0.252 111 D C 0.774 177.100 176.300 0.043 0.000 1.232 111 D CA -1.077 53.039 54.000 0.194 0.000 0.819 111 D CB 1.264 42.115 40.800 0.085 0.000 1.401 111 D HN -0.141 nan 8.370 nan 0.000 0.429 112 R N 0.092 120.559 120.500 -0.054 0.000 2.083 112 R HA -0.175 4.169 4.340 0.007 0.000 0.237 112 R C 1.765 177.907 176.300 -0.264 0.000 1.137 112 R CA 2.148 58.049 56.100 -0.332 0.000 0.951 112 R CB -0.127 30.069 30.300 -0.174 0.000 0.851 112 R HN 0.686 nan 8.270 nan 0.000 0.434 113 E N 0.314 120.437 120.200 -0.129 0.000 2.051 113 E HA -0.258 4.096 4.350 0.007 0.000 0.192 113 E C 1.727 178.265 176.600 -0.103 0.000 0.991 113 E CA 1.463 57.804 56.400 -0.097 0.000 0.799 113 E CB -0.451 29.219 29.700 -0.049 0.000 0.748 113 E HN 0.320 nan 8.360 nan 0.000 0.449 114 E N 1.659 121.806 120.200 -0.089 0.000 2.153 114 E HA -0.086 4.268 4.350 0.007 0.000 0.194 114 E C 2.003 178.524 176.600 -0.131 0.000 0.988 114 E CA 1.653 58.005 56.400 -0.079 0.000 0.811 114 E CB -0.433 29.239 29.700 -0.045 0.000 0.746 114 E HN 0.346 nan 8.360 nan 0.000 0.466 115 A N 0.470 123.163 122.820 -0.211 0.000 1.908 115 A HA -0.159 4.165 4.320 0.007 0.000 0.218 115 A C 2.304 179.744 177.584 -0.240 0.000 1.181 115 A CA 1.563 53.427 52.037 -0.289 0.000 0.627 115 A CB -0.766 17.874 19.000 -0.600 0.000 0.818 115 A HN 0.347 nan 8.150 nan 0.000 0.445 116 L N -1.078 120.025 121.223 -0.200 0.000 2.046 116 L HA -0.197 4.147 4.340 0.007 0.000 0.208 116 L C 2.896 179.718 176.870 -0.080 0.000 1.077 116 L CA 1.458 56.228 54.840 -0.117 0.000 0.747 116 L CB -0.550 41.459 42.059 -0.084 0.000 0.896 116 L HN 0.361 nan 8.230 nan 0.000 0.432 117 R N 0.107 120.562 120.500 -0.074 0.000 2.083 117 R HA -0.159 4.185 4.340 0.007 0.000 0.237 117 R C 2.309 178.580 176.300 -0.047 0.000 1.137 117 R CA 1.315 57.390 56.100 -0.040 0.000 0.951 117 R CB -0.617 29.665 30.300 -0.029 0.000 0.851 117 R HN 0.332 nan 8.270 nan 0.000 0.434 118 L N 0.372 121.536 121.223 -0.099 0.000 1.994 118 L HA -0.196 4.148 4.340 0.007 0.000 0.208 118 L C 2.712 179.455 176.870 -0.212 0.000 1.071 118 L CA 1.460 56.218 54.840 -0.136 0.000 0.745 118 L CB -0.365 41.536 42.059 -0.263 0.000 0.892 118 L HN 0.224 nan 8.230 nan 0.000 0.431 119 M N -0.796 118.622 119.600 -0.304 0.000 2.108 119 M HA -0.246 4.238 4.480 0.007 0.000 0.261 119 M C 2.224 178.295 176.300 -0.383 0.000 1.066 119 M CA 1.641 56.703 55.300 -0.396 0.000 1.107 119 M CB -0.391 31.990 32.600 -0.366 0.000 1.356 119 M HN 0.150 nan 8.290 nan 0.000 0.406 120 E N 0.662 120.756 120.200 -0.176 0.000 2.077 120 E HA -0.126 4.228 4.350 0.007 0.000 0.193 120 E C 1.859 178.465 176.600 0.010 0.000 0.989 120 E CA 1.828 58.212 56.400 -0.027 0.000 0.800 120 E CB -0.138 29.604 29.700 0.070 0.000 0.746 120 E HN 0.419 nan 8.360 nan 0.000 0.452 121 A N -0.541 122.308 122.820 0.049 0.000 1.930 121 A HA -0.090 4.234 4.320 0.007 0.000 0.217 121 A C 1.958 179.633 177.584 0.153 0.000 1.175 121 A CA 1.089 53.189 52.037 0.105 0.000 0.627 121 A CB -0.744 18.337 19.000 0.135 0.000 0.815 121 A HN 0.332 nan 8.150 nan 0.000 0.443 122 F N -0.136 119.743 119.950 -0.119 0.000 2.234 122 F HA 0.273 4.806 4.527 0.009 0.000 0.299 122 F C 1.644 177.376 175.800 -0.114 0.000 1.087 122 F CA 0.659 58.593 58.000 -0.111 0.000 1.340 122 F CB -0.691 38.225 39.000 -0.140 0.000 1.031 122 F HN 0.424 nan 8.300 nan 0.000 0.500 123 G N -0.632 108.172 108.800 0.006 0.000 2.862 123 G HA2 -0.232 3.732 3.960 0.007 0.000 0.686 123 G HA3 -0.232 3.732 3.960 0.007 0.000 0.686 123 G C -0.905 173.959 174.900 -0.060 0.000 1.134 123 G CA -0.998 44.102 45.100 -0.001 0.000 0.791 123 G HN 0.103 nan 8.290 nan 0.000 0.592 124 Y N 2.216 122.550 120.300 0.057 0.000 2.301 124 Y HA 0.565 5.119 4.550 0.006 0.000 0.328 124 Y C -0.435 175.474 175.900 0.015 0.000 1.242 124 Y CA -1.055 57.065 58.100 0.032 0.000 1.323 124 Y CB 0.435 38.894 38.460 -0.001 0.000 1.266 124 Y HN 0.604 nan 8.280 nan 0.000 0.527 125 P HA 0.359 nan 4.420 nan 0.000 0.278 125 P C -1.116 176.240 177.300 0.093 0.000 1.238 125 P CA -0.347 62.812 63.100 0.098 0.000 0.794 125 P CB 1.592 33.203 31.700 -0.148 0.000 0.955 126 V N -0.564 119.396 119.914 0.075 0.000 3.126 126 V HA 0.681 4.805 4.120 0.007 0.000 0.314 126 V C -0.413 175.752 176.094 0.119 0.000 1.138 126 V CA -0.973 61.375 62.300 0.079 0.000 1.034 126 V CB 1.783 33.548 31.823 -0.096 0.000 1.075 126 V HN 0.300 nan 8.190 nan 0.000 0.442 127 V N 2.132 122.128 119.914 0.136 0.000 2.581 127 V HA 0.639 4.763 4.120 0.007 0.000 0.303 127 V C -0.653 175.500 176.094 0.098 0.000 1.041 127 V CA -0.441 61.953 62.300 0.156 0.000 0.907 127 V CB 1.475 33.432 31.823 0.224 0.000 0.994 127 V HN 0.832 nan 8.190 nan 0.000 0.442 128 L N 5.281 126.576 121.223 0.120 0.000 2.372 128 L HA 0.641 4.986 4.340 0.007 0.000 0.274 128 L C -0.525 176.446 176.870 0.169 0.000 0.988 128 L CA -0.025 54.891 54.840 0.127 0.000 0.833 128 L CB 1.366 43.487 42.059 0.102 0.000 1.236 128 L HN 0.626 nan 8.230 nan 0.000 0.410 129 K N 5.067 125.608 120.400 0.236 0.000 2.328 129 K HA 0.686 5.011 4.320 0.007 0.000 0.246 129 K C -2.591 174.080 176.600 0.118 0.000 0.955 129 K CA -1.823 54.573 56.287 0.182 0.000 0.817 129 K CB 1.534 34.160 32.500 0.211 0.000 1.208 129 K HN 0.319 nan 8.250 nan 0.000 0.432 130 P HA -0.002 nan 4.420 nan 0.000 0.271 130 P C 0.636 177.890 177.300 -0.075 0.000 1.216 130 P CA -0.353 62.737 63.100 -0.016 0.000 0.771 130 P CB 0.754 32.442 31.700 -0.019 0.000 0.864 131 V N 3.039 122.906 119.914 -0.080 0.000 2.392 131 V HA -0.155 3.970 4.120 0.007 0.000 0.249 131 V C 1.298 177.335 176.094 -0.094 0.000 1.059 131 V CA 1.749 63.987 62.300 -0.103 0.000 1.051 131 V CB -0.598 31.200 31.823 -0.041 0.000 0.658 131 V HN 0.465 nan 8.190 nan 0.000 0.455 161 F N 1.987 121.952 119.950 0.025 0.000 2.754 161 F HA 0.350 4.882 4.527 0.008 0.000 0.303 161 F C 1.936 177.754 175.800 0.031 0.000 1.196 161 F CA 0.713 58.733 58.000 0.033 0.000 1.416 161 F CB 0.702 39.724 39.000 0.036 0.000 1.092 161 F HN 0.076 nan 8.300 nan 0.000 0.541 162 Q N -1.367 118.517 119.800 0.139 0.000 2.155 162 Q HA 0.057 4.401 4.340 0.007 0.000 0.220 162 Q C 0.329 176.327 176.000 -0.004 0.000 0.819 162 Q CA -0.034 55.803 55.803 0.058 0.000 1.032 162 Q CB -0.210 28.544 28.738 0.027 0.000 1.151 162 Q HN 0.252 nan 8.270 nan 0.000 0.487 163 H N 2.098 121.136 119.070 -0.053 0.000 2.955 163 H HA 0.041 4.598 4.556 0.002 0.000 0.290 163 H C -0.273 174.985 175.328 -0.116 0.000 1.047 163 H CA 0.812 56.812 56.048 -0.081 0.000 1.484 163 H CB 0.333 30.060 29.762 -0.058 0.000 1.501 163 H HN 0.286 nan 8.280 nan 0.000 0.521 164 Q N 3.442 122.881 119.800 -0.602 0.000 2.460 164 Q HA -0.190 4.155 4.340 0.007 0.000 0.311 164 Q C -0.892 174.795 176.000 -0.522 0.000 1.396 164 Q CA 0.430 55.902 55.803 -0.552 0.000 0.838 164 Q CB -0.885 27.669 28.738 -0.307 0.000 1.140 164 Q HN 0.595 nan 8.270 nan 0.000 0.415 165 L N 0.294 121.126 121.223 -0.652 0.000 2.346 165 L HA 0.655 4.999 4.340 0.007 0.000 0.274 165 L C -0.249 176.166 176.870 -0.758 0.000 1.007 165 L CA -0.699 53.845 54.840 -0.493 0.000 0.818 165 L CB 1.062 42.968 42.059 -0.254 0.000 1.284 165 L HN 0.025 nan 8.230 nan 0.000 0.424 166 F N 1.659 121.542 119.950 -0.110 0.000 2.496 166 F HA 0.274 4.802 4.527 0.002 0.000 0.341 166 F C -0.356 175.395 175.800 -0.082 0.000 1.134 166 F CA -0.611 57.342 58.000 -0.079 0.000 0.968 166 F CB 1.073 40.013 39.000 -0.102 0.000 1.205 166 F HN 0.262 nan 8.300 nan 0.000 0.436 167 Y N 5.149 125.437 120.300 -0.021 0.000 2.452 167 Y HA 0.600 5.154 4.550 0.006 0.000 0.348 167 Y C -0.537 175.357 175.900 -0.009 0.000 0.985 167 Y CA -0.609 57.472 58.100 -0.031 0.000 1.214 167 Y CB 0.284 38.758 38.460 0.023 0.000 1.136 167 Y HN 0.446 nan 8.280 nan 0.000 0.523 168 I N 6.544 126.910 120.570 -0.339 0.000 2.404 168 I HA 0.370 4.544 4.170 0.007 0.000 0.293 168 I C -0.629 175.261 176.117 -0.378 0.000 0.992 168 I CA -0.637 60.453 61.300 -0.350 0.000 1.149 168 I CB 1.688 39.375 38.000 -0.521 0.000 1.315 168 I HN 0.514 nan 8.210 nan 0.000 0.446 169 Q N 4.683 124.401 119.800 -0.136 0.000 2.423 169 Q HA 0.317 4.662 4.340 0.007 0.000 0.278 169 Q C -0.971 175.180 176.000 0.252 0.000 1.097 169 Q CA -0.964 54.890 55.803 0.086 0.000 0.809 169 Q CB 3.181 31.983 28.738 0.108 0.000 1.391 169 Q HN 0.662 nan 8.270 nan 0.000 0.428 170 E N 0.848 121.270 120.200 0.370 0.000 2.404 170 E HA 0.032 4.387 4.350 0.007 0.000 0.261 170 E C -1.102 175.646 176.600 0.247 0.000 1.074 170 E CA -0.371 56.220 56.400 0.320 0.000 0.917 170 E CB 0.618 30.409 29.700 0.152 0.000 0.965 170 E HN 0.502 nan 8.360 nan 0.000 0.433 171 Y N 2.525 122.894 120.300 0.115 0.000 2.335 171 Y HA 0.274 4.828 4.550 0.007 0.000 0.331 171 Y C -0.837 175.097 175.900 0.057 0.000 1.094 171 Y CA -0.458 57.691 58.100 0.081 0.000 1.253 171 Y CB 0.851 39.348 38.460 0.062 0.000 1.203 171 Y HN 0.320 nan 8.280 nan 0.000 0.508 172 V N 6.226 125.846 119.914 -0.489 0.000 2.483 172 V HA 0.268 4.392 4.120 0.007 0.000 0.295 172 V C -0.357 175.450 176.094 -0.478 0.000 1.035 172 V CA -1.135 60.964 62.300 -0.335 0.000 0.896 172 V CB 1.497 33.218 31.823 -0.171 0.000 0.986 172 V HN 0.612 nan 8.190 nan 0.000 0.447 173 E N 3.543 123.618 120.200 -0.209 0.000 2.259 173 E HA 0.294 4.648 4.350 0.007 0.000 0.281 173 E C -0.513 175.993 176.600 -0.157 0.000 1.037 173 E CA -0.268 56.047 56.400 -0.141 0.000 0.854 173 E CB 1.187 30.869 29.700 -0.030 0.000 1.051 173 E HN 0.504 nan 8.360 nan 0.000 0.409 174 K N 4.368 124.663 120.400 -0.174 0.000 2.414 174 K HA 0.254 4.578 4.320 0.007 0.000 0.251 174 K C -1.853 174.700 176.600 -0.078 0.000 1.037 174 K CA -1.516 54.680 56.287 -0.153 0.000 0.980 174 K CB 1.252 33.608 32.500 -0.240 0.000 1.280 174 K HN 0.089 nan 8.250 nan 0.000 0.451 175 P HA -0.106 nan 4.420 nan 0.000 0.226 175 P C 0.223 177.508 177.300 -0.024 0.000 1.153 175 P CA 0.443 63.528 63.100 -0.026 0.000 0.777 175 P CB 0.441 32.134 31.700 -0.013 0.000 0.794 176 G N -1.253 107.536 108.800 -0.017 0.000 2.630 176 G HA2 0.513 4.478 3.960 0.007 0.000 0.296 176 G HA3 0.513 4.478 3.960 0.007 0.000 0.296 176 G C -0.918 173.986 174.900 0.006 0.000 1.285 176 G CA -0.791 44.307 45.100 -0.003 0.000 0.958 176 G HN -0.137 nan 8.290 nan 0.000 0.479 177 R N 0.057 120.572 120.500 0.026 0.000 2.615 177 R HA 0.222 4.566 4.340 0.007 0.000 0.270 177 R C -0.615 175.793 176.300 0.179 0.000 1.081 177 R CA -0.554 55.592 56.100 0.076 0.000 1.154 177 R CB 0.554 30.892 30.300 0.063 0.000 1.063 177 R HN 0.441 nan 8.270 nan 0.000 0.519 178 D N 1.571 122.067 120.400 0.161 0.000 2.372 178 D HA 0.152 4.796 4.640 0.007 0.000 0.243 178 D C 0.089 176.502 176.300 0.189 0.000 1.121 178 D CA 0.455 54.581 54.000 0.211 0.000 0.898 178 D CB 0.826 41.761 40.800 0.226 0.000 1.202 178 D HN 0.259 nan 8.370 nan 0.000 0.428 179 I N 1.154 121.795 120.570 0.119 0.000 2.474 179 I HA 0.313 4.487 4.170 0.007 0.000 0.294 179 I C 0.273 176.353 176.117 -0.063 0.000 1.005 179 I CA -0.877 60.419 61.300 -0.005 0.000 1.113 179 I CB 2.067 40.031 38.000 -0.060 0.000 1.289 179 I HN 0.043 nan 8.210 nan 0.000 0.436 180 R N 5.838 126.265 120.500 -0.120 0.000 2.360 180 R HA 0.659 5.003 4.340 0.007 0.000 0.318 180 R C -1.877 174.223 176.300 -0.334 0.000 0.950 180 R CA -0.431 55.526 56.100 -0.238 0.000 0.837 180 R CB 1.477 31.623 30.300 -0.256 0.000 1.165 180 R HN 0.467 nan 8.270 nan 0.000 0.458 181 V N 5.850 125.557 119.914 -0.346 0.000 2.398 181 V HA 0.406 4.530 4.120 0.007 0.000 0.286 181 V C -0.582 175.289 176.094 -0.372 0.000 1.026 181 V CA -0.647 61.495 62.300 -0.263 0.000 0.868 181 V CB 1.190 32.928 31.823 -0.140 0.000 0.982 181 V HN 0.605 nan 8.190 nan 0.000 0.443 182 F N 3.877 123.800 119.950 -0.045 0.000 2.413 182 F HA 0.460 4.991 4.527 0.007 0.000 0.359 182 F C 0.292 176.052 175.800 -0.066 0.000 1.122 182 F CA -0.401 57.574 58.000 -0.043 0.000 1.160 182 F CB 1.135 40.113 39.000 -0.037 0.000 1.146 182 F HN 0.174 nan 8.300 nan 0.000 0.514 183 V N 4.898 124.828 119.914 0.027 0.000 2.398 183 V HA 0.459 4.583 4.120 0.007 0.000 0.286 183 V C -0.368 175.674 176.094 -0.085 0.000 1.026 183 V CA -0.781 61.499 62.300 -0.034 0.000 0.868 183 V CB 1.829 33.613 31.823 -0.066 0.000 0.982 183 V HN 0.427 nan 8.190 nan 0.000 0.443 184 V N 5.133 124.964 119.914 -0.138 0.000 2.380 184 V HA 0.765 4.890 4.120 0.007 0.000 0.286 184 V C 0.830 176.698 176.094 -0.378 0.000 1.015 184 V CA 0.633 62.754 62.300 -0.299 0.000 0.834 184 V CB 0.527 32.234 31.823 -0.194 0.000 1.009 184 V HN 1.260 nan 8.190 nan 0.000 0.428 185 G N 5.009 113.453 108.800 -0.592 0.000 2.561 185 G HA2 -0.227 3.737 3.960 0.007 0.000 0.289 185 G HA3 -0.227 3.737 3.960 0.007 0.000 0.289 185 G C 0.448 175.282 174.900 -0.110 0.000 1.169 185 G CA 0.410 45.319 45.100 -0.317 0.000 0.980 185 G HN 0.588 nan 8.290 nan 0.000 0.550 186 E N 1.935 122.117 120.200 -0.029 0.000 2.403 186 E HA 0.172 4.526 4.350 0.007 0.000 0.188 186 E C 1.059 177.646 176.600 -0.023 0.000 1.056 186 E CA 0.280 56.671 56.400 -0.015 0.000 0.892 186 E CB 0.301 30.007 29.700 0.011 0.000 1.049 186 E HN 0.435 nan 8.360 nan 0.000 0.465 187 R N 0.161 120.637 120.500 -0.039 0.000 2.561 187 R HA 0.544 4.888 4.340 0.007 0.000 0.297 187 R C -0.698 175.582 176.300 -0.035 0.000 0.969 187 R CA -0.552 55.531 56.100 -0.030 0.000 0.879 187 R CB 2.042 32.331 30.300 -0.019 0.000 1.178 187 R HN -0.079 nan 8.270 nan 0.000 0.445 188 A N 3.914 126.720 122.820 -0.023 0.000 2.310 188 A HA 0.253 4.577 4.320 0.007 0.000 0.300 188 A C 1.045 178.629 177.584 0.001 0.000 1.269 188 A CA -0.517 51.513 52.037 -0.012 0.000 0.909 188 A CB -0.351 18.638 19.000 -0.018 0.000 1.144 188 A HN 0.980 nan 8.150 nan 0.000 0.540 189 I N -0.348 120.233 120.570 0.019 0.000 3.645 189 I HA 0.596 4.770 4.170 0.007 0.000 0.300 189 I C 0.574 176.701 176.117 0.018 0.000 1.260 189 I CA 0.548 61.851 61.300 0.006 0.000 1.365 189 I CB 0.213 38.202 38.000 -0.020 0.000 1.077 189 I HN 0.547 nan 8.210 nan 0.000 0.439 190 A N 0.854 123.725 122.820 0.085 0.000 2.586 190 A HA 0.874 5.198 4.320 0.007 0.000 0.291 190 A C -1.490 176.224 177.584 0.217 0.000 1.062 190 A CA -0.068 52.033 52.037 0.107 0.000 0.666 190 A CB 0.920 19.942 19.000 0.036 0.000 1.281 190 A HN 0.554 nan 8.150 nan 0.000 0.421 191 A N 0.202 123.106 122.820 0.139 0.000 2.594 191 A HA 0.871 5.196 4.320 0.007 0.000 0.295 191 A C -0.863 176.732 177.584 0.018 0.000 1.071 191 A CA 0.085 52.161 52.037 0.065 0.000 0.685 191 A CB 0.903 19.858 19.000 -0.075 0.000 1.285 191 A HN 2.251 nan 8.150 nan 0.000 0.405 192 I N -2.060 118.500 120.570 -0.017 0.000 2.894 192 I HA 0.714 4.888 4.170 0.007 0.000 0.302 192 I C -1.295 174.759 176.117 -0.105 0.000 1.188 192 I CA -1.000 60.287 61.300 -0.023 0.000 1.014 192 I CB 1.800 39.886 38.000 0.145 0.000 1.242 192 I HN 0.661 nan 8.210 nan 0.000 0.430 193 Y N 2.506 122.846 120.300 0.068 0.000 2.334 193 Y HA 0.666 5.220 4.550 0.007 0.000 0.325 193 Y C 0.504 176.436 175.900 0.054 0.000 1.308 193 Y CA -0.290 57.840 58.100 0.051 0.000 1.389 193 Y CB 1.314 39.799 38.460 0.042 0.000 1.328 193 Y HN 0.502 nan 8.280 nan 0.000 0.532 210 E N 0.689 120.998 120.200 0.181 0.000 2.343 210 E HA 0.293 4.647 4.350 0.007 0.000 0.270 210 E C -0.674 176.053 176.600 0.212 0.000 0.895 210 E CA -0.962 55.557 56.400 0.198 0.000 0.767 210 E CB 2.162 31.992 29.700 0.217 0.000 1.248 210 E HN 0.710 nan 8.360 nan 0.000 0.440 211 N N 1.313 120.105 118.700 0.154 0.000 2.483 211 N HA 0.011 4.755 4.740 0.007 0.000 0.264 211 N C -1.131 174.418 175.510 0.065 0.000 1.197 211 N CA 0.081 53.182 53.050 0.084 0.000 0.927 211 N CB 0.610 39.128 38.487 0.053 0.000 1.065 211 N HN 0.329 nan 8.380 nan 0.000 0.461 212 C N 6.581 125.796 119.300 -0.142 0.000 2.250 212 C HA 0.431 4.895 4.460 0.007 0.000 0.319 212 C C -2.443 172.456 174.990 -0.151 0.000 1.124 212 C CA -1.999 56.789 59.018 -0.385 0.000 1.527 212 C CB -0.433 26.734 27.740 -0.956 0.000 2.001 212 C HN 0.613 nan 8.230 nan 0.000 0.435 213 P HA 0.036 nan 4.420 nan 0.000 0.258 213 P C -0.198 177.087 177.300 -0.026 0.000 1.187 213 P CA 0.686 63.782 63.100 -0.008 0.000 0.767 213 P CB 0.191 31.909 31.700 0.029 0.000 0.770 214 L N 3.403 124.608 121.223 -0.030 0.000 2.499 214 L HA 0.087 4.431 4.340 0.007 0.000 0.273 214 L C 1.295 178.157 176.870 -0.013 0.000 1.195 214 L CA 0.569 55.391 54.840 -0.029 0.000 0.882 214 L CB -0.009 42.036 42.059 -0.022 0.000 1.133 214 L HN 0.425 nan 8.230 nan 0.000 0.483 215 T N -1.602 112.945 114.554 -0.012 0.000 2.950 215 T HA 0.244 4.598 4.350 0.007 0.000 0.288 215 T C 0.708 175.405 174.700 -0.005 0.000 1.035 215 T CA -0.832 61.267 62.100 -0.001 0.000 1.028 215 T CB 1.951 70.824 68.868 0.009 0.000 1.109 215 T HN 0.577 nan 8.240 nan 0.000 0.514 216 E N 0.405 120.604 120.200 -0.001 0.000 2.049 216 E HA -0.205 4.149 4.350 0.007 0.000 0.198 216 E C 1.954 178.551 176.600 -0.005 0.000 1.007 216 E CA 1.739 58.137 56.400 -0.004 0.000 0.809 216 E CB -0.172 29.527 29.700 -0.001 0.000 0.749 216 E HN 0.675 nan 8.360 nan 0.000 0.450 217 E N -0.096 120.103 120.200 -0.002 0.000 2.033 217 E HA -0.180 4.174 4.350 0.007 0.000 0.199 217 E C 2.297 178.892 176.600 -0.009 0.000 1.011 217 E CA 1.510 57.908 56.400 -0.003 0.000 0.815 217 E CB -0.557 29.145 29.700 0.004 0.000 0.755 217 E HN 0.235 nan 8.360 nan 0.000 0.451 218 V N 1.591 121.499 119.914 -0.010 0.000 2.343 218 V HA -0.249 3.875 4.120 0.007 0.000 0.247 218 V C 2.455 178.532 176.094 -0.030 0.000 1.051 218 V CA 1.797 64.084 62.300 -0.022 0.000 1.036 218 V CB -0.883 30.922 31.823 -0.030 0.000 0.654 218 V HN 0.267 nan 8.190 nan 0.000 0.451 219 A N 0.204 123.009 122.820 -0.025 0.000 1.877 219 A HA -0.201 4.123 4.320 0.007 0.000 0.216 219 A C 2.383 179.953 177.584 -0.025 0.000 1.186 219 A CA 1.648 53.670 52.037 -0.025 0.000 0.620 219 A CB -0.457 18.532 19.000 -0.018 0.000 0.822 219 A HN 0.489 nan 8.150 nan 0.000 0.443 220 R N -0.649 119.839 120.500 -0.020 0.000 2.081 220 R HA -0.029 4.315 4.340 0.007 0.000 0.235 220 R C 2.178 178.464 176.300 -0.024 0.000 1.131 220 R CA 1.212 57.301 56.100 -0.019 0.000 0.960 220 R CB -0.803 29.488 30.300 -0.014 0.000 0.856 220 R HN 0.550 nan 8.270 nan 0.000 0.436 221 L N 0.906 122.114 121.223 -0.025 0.000 2.056 221 L HA -0.139 4.205 4.340 0.007 0.000 0.207 221 L C 2.053 178.898 176.870 -0.041 0.000 1.078 221 L CA 1.428 56.250 54.840 -0.030 0.000 0.749 221 L CB -0.198 41.844 42.059 -0.029 0.000 0.901 221 L HN 0.150 nan 8.230 nan 0.000 0.433 222 S N -0.720 114.952 115.700 -0.046 0.000 2.382 222 S HA -0.153 4.322 4.470 0.007 0.000 0.228 222 S C 1.871 176.439 174.600 -0.054 0.000 1.027 222 S CA 1.248 59.412 58.200 -0.059 0.000 0.991 222 S CB -0.140 63.020 63.200 -0.067 0.000 0.823 222 S HN 0.293 nan 8.310 nan 0.000 0.469 223 V N 1.844 121.732 119.914 -0.043 0.000 2.453 223 V HA -0.103 4.021 4.120 0.007 0.000 0.247 223 V C 2.279 178.352 176.094 -0.036 0.000 1.048 223 V CA 1.401 63.677 62.300 -0.040 0.000 1.049 223 V CB -0.422 31.382 31.823 -0.031 0.000 0.672 223 V HN 0.405 nan 8.190 nan 0.000 0.457 224 K N 0.132 120.512 120.400 -0.033 0.000 2.097 224 K HA -0.079 4.246 4.320 0.007 0.000 0.205 224 K C 2.277 178.856 176.600 -0.036 0.000 1.050 224 K CA 1.345 57.614 56.287 -0.030 0.000 0.938 224 K CB -0.301 32.182 32.500 -0.028 0.000 0.718 224 K HN 0.472 nan 8.250 nan 0.000 0.442 225 A N 1.534 124.328 122.820 -0.044 0.000 1.898 225 A HA -0.082 4.242 4.320 0.007 0.000 0.216 225 A C 2.363 179.920 177.584 -0.046 0.000 1.181 225 A CA 1.721 53.728 52.037 -0.050 0.000 0.620 225 A CB -0.518 18.445 19.000 -0.062 0.000 0.819 225 A HN 0.313 nan 8.150 nan 0.000 0.442 226 A N -0.091 122.701 122.820 -0.047 0.000 1.902 226 A HA -0.184 4.140 4.320 0.007 0.000 0.217 226 A C 1.913 179.479 177.584 -0.029 0.000 1.181 226 A CA 1.719 53.731 52.037 -0.042 0.000 0.623 226 A CB -0.541 18.428 19.000 -0.052 0.000 0.818 226 A HN 0.628 nan 8.150 nan 0.000 0.443 227 E N -0.302 119.882 120.200 -0.027 0.000 2.110 227 E HA -0.088 4.266 4.350 0.007 0.000 0.193 227 E C 2.283 178.871 176.600 -0.020 0.000 0.988 227 E CA 0.879 57.268 56.400 -0.018 0.000 0.804 227 E CB -0.297 29.393 29.700 -0.017 0.000 0.745 227 E HN 0.620 nan 8.360 nan 0.000 0.458 228 A N 1.091 123.894 122.820 -0.028 0.000 1.940 228 A HA -0.164 4.160 4.320 0.007 0.000 0.219 228 A C 2.386 179.949 177.584 -0.034 0.000 1.176 228 A CA 1.700 53.717 52.037 -0.034 0.000 0.631 228 A CB -0.637 18.338 19.000 -0.042 0.000 0.814 228 A HN 0.256 nan 8.150 nan 0.000 0.446 229 V N -4.424 115.473 119.914 -0.028 0.000 3.649 229 V HA 0.567 4.691 4.120 0.007 0.000 0.275 229 V C 1.248 177.335 176.094 -0.011 0.000 1.281 229 V CA 0.941 63.227 62.300 -0.023 0.000 1.143 229 V CB -0.526 31.288 31.823 -0.015 0.000 0.892 229 V HN 1.357 nan 8.190 nan 0.000 0.441 230 G N -1.518 107.278 108.800 -0.008 0.000 2.296 230 G HA2 0.310 4.274 3.960 0.007 0.000 0.188 230 G HA3 0.310 4.274 3.960 0.007 0.000 0.188 230 G C 1.033 175.944 174.900 0.018 0.000 1.000 230 G CA 0.028 45.130 45.100 0.003 0.000 0.672 230 G HN 2.196 nan 8.290 nan 0.000 0.483 231 G N -1.138 107.670 108.800 0.014 0.000 2.756 231 G HA2 0.512 4.476 3.960 0.007 0.000 0.678 231 G HA3 0.512 4.476 3.960 0.007 0.000 0.678 231 G C 0.996 175.919 174.900 0.039 0.000 1.349 231 G CA 0.845 45.959 45.100 0.022 0.000 0.847 231 G HN 2.666 nan 8.290 nan 0.000 0.548 232 G N -2.388 106.423 108.800 0.018 0.000 2.358 232 G HA2 0.372 4.336 3.960 0.007 0.000 0.198 232 G HA3 0.372 4.336 3.960 0.007 0.000 0.198 232 G C -0.571 174.218 174.900 -0.186 0.000 1.220 232 G CA 0.438 45.548 45.100 0.017 0.000 1.187 232 G HN 2.079 nan 8.290 nan 0.000 0.544 233 V N 1.589 121.459 119.914 -0.074 0.000 2.350 233 V HA 0.672 4.796 4.120 0.007 0.000 0.285 233 V C 0.489 176.591 176.094 0.013 0.000 1.014 233 V CA 0.198 62.450 62.300 -0.079 0.000 0.831 233 V CB 0.529 32.348 31.823 -0.006 0.000 1.000 233 V HN 1.779 nan 8.190 nan 0.000 0.433 234 V N 2.118 122.027 119.914 -0.009 0.000 3.159 234 V HA 1.029 5.153 4.120 0.007 0.000 0.308 234 V C -0.320 175.746 176.094 -0.048 0.000 1.190 234 V CA -1.031 61.266 62.300 -0.005 0.000 1.037 234 V CB 2.125 33.936 31.823 -0.020 0.000 1.060 234 V HN 0.941 nan 8.190 nan 0.000 0.437 235 A N 1.817 124.576 122.820 -0.102 0.000 2.271 235 A HA 0.818 5.142 4.320 0.007 0.000 0.317 235 A C -0.535 176.916 177.584 -0.222 0.000 1.245 235 A CA -0.633 51.248 52.037 -0.260 0.000 0.857 235 A CB 1.120 19.917 19.000 -0.337 0.000 1.175 235 A HN 1.384 nan 8.150 nan 0.000 0.512 236 V N 3.743 123.519 119.914 -0.230 0.000 2.350 236 V HA 0.234 4.358 4.120 0.007 0.000 0.276 236 V C -0.628 175.352 176.094 -0.190 0.000 1.028 236 V CA -0.652 61.542 62.300 -0.176 0.000 0.860 236 V CB 1.205 32.946 31.823 -0.137 0.000 0.990 236 V HN 0.815 nan 8.190 nan 0.000 0.453 237 D N 5.711 126.007 120.400 -0.173 0.000 2.280 237 D HA 0.553 5.197 4.640 0.007 0.000 0.243 237 D C -0.299 175.891 176.300 -0.182 0.000 1.129 237 D CA 0.020 53.927 54.000 -0.156 0.000 0.848 237 D CB 1.975 42.694 40.800 -0.135 0.000 1.107 237 D HN 0.320 nan 8.370 nan 0.000 0.471 238 L N 1.594 122.753 121.223 -0.107 0.000 2.319 238 L HA 0.538 4.882 4.340 0.007 0.000 0.267 238 L C -0.180 176.766 176.870 0.127 0.000 1.011 238 L CA -0.999 53.793 54.840 -0.080 0.000 0.818 238 L CB 1.761 43.801 42.059 -0.031 0.000 1.316 238 L HN 0.190 nan 8.230 nan 0.000 0.432 239 F N 0.326 120.270 119.950 -0.010 0.000 2.458 239 F HA 0.315 4.846 4.527 0.006 0.000 0.336 239 F C 0.327 176.127 175.800 -0.000 0.000 1.114 239 F CA -0.845 57.151 58.000 -0.007 0.000 0.987 239 F CB 1.941 40.928 39.000 -0.021 0.000 1.130 239 F HN 0.478 nan 8.300 nan 0.000 0.458 240 E N 2.744 123.058 120.200 0.190 0.000 2.026 240 E HA 0.122 4.476 4.350 0.007 0.000 0.253 240 E C -0.322 176.314 176.600 0.060 0.000 1.056 240 E CA -0.458 56.007 56.400 0.109 0.000 0.927 240 E CB 0.852 30.612 29.700 0.100 0.000 1.172 240 E HN 0.559 nan 8.360 nan 0.000 0.445 241 S N 1.251 116.992 115.700 0.070 0.000 2.713 241 S HA 0.191 4.665 4.470 0.007 0.000 0.277 241 S C 1.080 175.690 174.600 0.017 0.000 1.168 241 S CA -0.676 57.540 58.200 0.025 0.000 0.994 241 S CB 1.256 64.486 63.200 0.048 0.000 1.054 241 S HN 0.397 nan 8.310 nan 0.000 0.555 242 E N 0.206 120.408 120.200 0.003 0.000 2.204 242 E HA -0.077 4.277 4.350 0.007 0.000 0.195 242 E C 1.794 178.400 176.600 0.010 0.000 0.990 242 E CA 0.765 57.167 56.400 0.004 0.000 0.821 242 E CB -0.118 29.582 29.700 0.000 0.000 0.750 242 E HN 0.512 nan 8.360 nan 0.000 0.477 243 R N 0.146 120.655 120.500 0.015 0.000 2.310 243 R HA 0.132 4.476 4.340 0.007 0.000 0.202 243 R C 0.739 177.050 176.300 0.019 0.000 0.933 243 R CA 0.385 56.494 56.100 0.014 0.000 1.054 243 R CB 0.754 31.062 30.300 0.014 0.000 0.985 243 R HN 0.135 nan 8.270 nan 0.000 0.489 244 G N 0.872 109.688 108.800 0.026 0.000 2.428 244 G HA2 -0.201 3.763 3.960 0.007 0.000 0.202 244 G HA3 -0.201 3.763 3.960 0.007 0.000 0.202 244 G C -0.834 174.093 174.900 0.044 0.000 1.247 244 G CA -1.033 44.084 45.100 0.030 0.000 1.020 244 G HN 0.053 nan 8.290 nan 0.000 0.529 245 L N 0.740 121.985 121.223 0.037 0.000 2.410 245 L HA 0.543 4.887 4.340 0.007 0.000 0.273 245 L C 0.328 177.217 176.870 0.032 0.000 1.144 245 L CA -0.099 54.766 54.840 0.042 0.000 0.863 245 L CB 0.391 42.464 42.059 0.022 0.000 1.140 245 L HN 0.408 nan 8.230 nan 0.000 0.463 246 L N 4.061 125.310 121.223 0.044 0.000 2.386 246 L HA 0.484 4.828 4.340 0.007 0.000 0.271 246 L C -0.479 176.336 176.870 -0.091 0.000 0.993 246 L CA -0.954 53.889 54.840 0.004 0.000 0.819 246 L CB 2.406 44.504 42.059 0.064 0.000 1.294 246 L HN 0.202 nan 8.230 nan 0.000 0.414 247 V N 2.294 122.140 119.914 -0.113 0.000 2.427 247 V HA 0.061 4.185 4.120 0.007 0.000 0.268 247 V C 0.673 176.608 176.094 -0.264 0.000 1.046 247 V CA -0.053 62.147 62.300 -0.167 0.000 0.970 247 V CB 1.046 32.805 31.823 -0.108 0.000 1.001 247 V HN 0.824 nan 8.190 nan 0.000 0.476 248 N N 4.520 122.960 118.700 -0.435 0.000 2.333 248 N HA 0.049 4.793 4.740 0.007 0.000 0.183 248 N C 0.406 175.764 175.510 -0.255 0.000 1.030 248 N CA 0.971 53.691 53.050 -0.550 0.000 0.867 248 N CB 0.601 38.419 38.487 -1.114 0.000 1.027 248 N HN 0.830 nan 8.380 nan 0.000 0.435 249 E N -1.263 118.810 120.200 -0.212 0.000 2.445 249 E HA 0.451 4.805 4.350 0.007 0.000 0.279 249 E C -1.617 174.910 176.600 -0.121 0.000 1.018 249 E CA -0.915 55.407 56.400 -0.131 0.000 0.816 249 E CB 2.689 32.322 29.700 -0.113 0.000 1.356 249 E HN -0.212 nan 8.360 nan 0.000 0.462 250 V N 2.007 121.864 119.914 -0.093 0.000 2.525 250 V HA 0.316 4.440 4.120 0.007 0.000 0.299 250 V C -0.987 175.060 176.094 -0.077 0.000 1.034 250 V CA -1.047 61.202 62.300 -0.085 0.000 0.863 250 V CB 1.679 33.467 31.823 -0.059 0.000 0.999 250 V HN 0.545 nan 8.190 nan 0.000 0.423 251 N N 3.750 122.388 118.700 -0.103 0.000 2.419 251 N HA 0.273 5.018 4.740 0.007 0.000 0.277 251 N C 0.904 176.349 175.510 -0.109 0.000 1.006 251 N CA -0.498 52.461 53.050 -0.152 0.000 0.923 251 N CB 1.314 39.702 38.487 -0.166 0.000 1.140 251 N HN 0.929 nan 8.380 nan 0.000 0.488 252 H N -0.239 118.832 119.070 0.001 0.000 2.529 252 H HA 0.065 4.625 4.556 0.006 0.000 0.277 252 H C -0.480 174.876 175.328 0.046 0.000 0.999 252 H CA 0.427 56.487 56.048 0.020 0.000 1.256 252 H CB 0.321 30.095 29.762 0.020 0.000 1.402 252 H HN 0.209 nan 8.280 nan 0.000 0.566 253 T N 3.912 118.407 114.554 -0.098 0.000 3.585 253 T HA 0.202 4.556 4.350 0.007 0.000 0.252 253 T C 0.381 175.087 174.700 0.009 0.000 1.382 253 T CA -0.669 61.466 62.100 0.058 0.000 1.584 253 T CB 0.099 69.037 68.868 0.118 0.000 0.892 253 T HN 0.362 nan 8.240 nan 0.000 0.671 254 M N 0.490 120.132 119.600 0.070 0.000 2.255 254 M HA 0.218 4.702 4.480 0.007 0.000 0.356 254 M C -0.319 176.067 176.300 0.143 0.000 1.338 254 M CA 0.595 55.975 55.300 0.133 0.000 0.962 254 M CB 0.178 32.937 32.600 0.266 0.000 1.877 254 M HN 0.188 nan 8.290 nan 0.000 0.463 255 E N 3.624 123.861 120.200 0.062 0.000 2.216 255 E HA 0.439 4.793 4.350 0.007 0.000 0.279 255 E C -0.668 175.961 176.600 0.048 0.000 0.997 255 E CA -0.515 55.798 56.400 -0.146 0.000 0.817 255 E CB 0.783 30.421 29.700 -0.103 0.000 1.096 255 E HN 0.807 nan 8.360 nan 0.000 0.393 256 F N 0.328 120.314 119.950 0.060 0.000 2.993 256 F HA 0.237 4.769 4.527 0.007 0.000 0.338 256 F C 1.197 176.945 175.800 -0.087 0.000 1.199 256 F CA -0.829 57.142 58.000 -0.050 0.000 1.069 256 F CB -0.339 38.511 39.000 -0.251 0.000 1.294 256 F HN 0.276 nan 8.300 nan 0.000 0.513 257 K N 0.739 121.067 120.400 -0.120 0.000 2.074 257 K HA -0.199 4.125 4.320 0.007 0.000 0.209 257 K C 0.925 177.552 176.600 0.046 0.000 1.048 257 K CA 2.273 58.550 56.287 -0.018 0.000 0.926 257 K CB -0.475 31.959 32.500 -0.109 0.000 0.713 257 K HN 0.253 nan 8.250 nan 0.000 0.444 258 N N 0.469 119.195 118.700 0.043 0.000 2.368 258 N HA 0.009 4.753 4.740 0.007 0.000 0.176 258 N C 1.614 177.180 175.510 0.092 0.000 1.021 258 N CA 0.957 54.042 53.050 0.060 0.000 0.888 258 N CB 0.085 38.603 38.487 0.052 0.000 0.995 258 N HN 0.217 nan 8.380 nan 0.000 0.437 259 S N 0.627 116.375 115.700 0.079 0.000 2.447 259 S HA -0.027 4.447 4.470 0.007 0.000 0.233 259 S C 2.219 176.788 174.600 -0.051 0.000 1.006 259 S CA 0.376 58.589 58.200 0.022 0.000 0.957 259 S CB -0.053 63.102 63.200 -0.075 0.000 0.773 259 S HN 0.067 nan 8.310 nan 0.000 0.507 260 V N 1.784 121.680 119.914 -0.030 0.000 2.261 260 V HA -0.219 3.906 4.120 0.007 0.000 0.246 260 V C 2.435 178.524 176.094 -0.009 0.000 1.047 260 V CA 2.009 64.275 62.300 -0.056 0.000 1.015 260 V CB -0.754 31.060 31.823 -0.015 0.000 0.642 260 V HN 0.628 nan 8.190 nan 0.000 0.446 261 H N 0.364 119.418 119.070 -0.026 0.000 2.357 261 H HA -0.142 4.418 4.556 0.007 0.000 0.301 261 H C 2.299 177.623 175.328 -0.007 0.000 1.082 261 H CA 2.220 58.259 56.048 -0.014 0.000 1.342 261 H CB -0.215 29.546 29.762 -0.002 0.000 1.389 261 H HN 0.410 nan 8.280 nan 0.000 0.511 262 T N -0.109 114.525 114.554 0.134 0.000 2.684 262 T HA -0.157 4.197 4.350 0.007 0.000 0.267 262 T C 2.064 176.757 174.700 -0.011 0.000 1.036 262 T CA 2.592 64.746 62.100 0.091 0.000 1.148 262 T CB -0.536 68.410 68.868 0.130 0.000 0.863 262 T HN 0.681 nan 8.240 nan 0.000 0.436 263 T N -1.450 113.087 114.554 -0.030 0.000 3.054 263 T HA 0.352 4.706 4.350 0.007 0.000 0.259 263 T C 1.879 176.532 174.700 -0.079 0.000 1.092 263 T CA 0.987 63.059 62.100 -0.046 0.000 1.121 263 T CB -0.220 68.616 68.868 -0.053 0.000 0.912 263 T HN 0.561 nan 8.240 nan 0.000 0.489 264 G N 0.690 109.425 108.800 -0.110 0.000 2.148 264 G HA2 -0.205 3.759 3.960 0.007 0.000 0.254 264 G HA3 -0.205 3.759 3.960 0.007 0.000 0.254 264 G C 0.021 174.863 174.900 -0.096 0.000 0.981 264 G CA 0.102 45.134 45.100 -0.113 0.000 0.670 264 G HN 0.764 nan 8.290 nan 0.000 0.528 265 V N 0.614 120.462 119.914 -0.111 0.000 2.483 265 V HA 0.483 4.607 4.120 0.007 0.000 0.295 265 V C 0.349 176.348 176.094 -0.159 0.000 1.035 265 V CA -0.273 61.954 62.300 -0.121 0.000 0.896 265 V CB 1.870 33.618 31.823 -0.124 0.000 0.986 265 V HN 0.294 nan 8.190 nan 0.000 0.447 266 D N 3.658 123.971 120.400 -0.144 0.000 2.600 266 D HA 0.177 4.821 4.640 0.007 0.000 0.226 266 D C 1.107 177.261 176.300 -0.242 0.000 1.119 266 D CA 0.194 54.093 54.000 -0.168 0.000 1.051 266 D CB -0.039 40.689 40.800 -0.120 0.000 1.106 266 D HN 0.490 nan 8.370 nan 0.000 0.491 267 I N 2.529 122.882 120.570 -0.361 0.000 2.163 267 I HA -0.179 3.995 4.170 0.007 0.000 0.243 267 I C -0.614 175.136 176.117 -0.611 0.000 1.085 267 I CA 0.779 61.770 61.300 -0.514 0.000 1.347 267 I CB -1.086 36.461 38.000 -0.755 0.000 1.044 267 I HN 0.314 nan 8.210 nan 0.000 0.408 268 P HA -0.152 nan 4.420 nan 0.000 0.215 268 P C 1.643 178.776 177.300 -0.279 0.000 1.157 268 P CA 1.879 64.637 63.100 -0.571 0.000 0.868 268 P CB -0.252 31.231 31.700 -0.361 0.000 0.788 269 G N -0.123 108.550 108.800 -0.212 0.000 2.422 269 G HA2 -0.238 3.726 3.960 0.007 0.000 0.218 269 G HA3 -0.238 3.726 3.960 0.007 0.000 0.218 269 G C 1.530 176.378 174.900 -0.087 0.000 1.146 269 G CA 0.632 45.656 45.100 -0.126 0.000 0.769 269 G HN 0.194 nan 8.290 nan 0.000 0.547 270 E N 0.528 120.661 120.200 -0.112 0.000 2.072 270 E HA -0.057 4.297 4.350 0.007 0.000 0.191 270 E C 2.640 179.237 176.600 -0.004 0.000 0.985 270 E CA 0.452 56.819 56.400 -0.055 0.000 0.801 270 E CB -0.259 29.388 29.700 -0.087 0.000 0.750 270 E HN 0.518 nan 8.360 nan 0.000 0.452 271 I N 0.909 121.442 120.570 -0.061 0.000 2.127 271 I HA -0.298 3.877 4.170 0.007 0.000 0.241 271 I C 2.513 178.697 176.117 0.110 0.000 1.075 271 I CA 1.006 62.319 61.300 0.021 0.000 1.334 271 I CB -0.372 37.604 38.000 -0.041 0.000 1.040 271 I HN 0.056 nan 8.210 nan 0.000 0.405 272 L N 0.454 121.700 121.223 0.038 0.000 2.042 272 L HA -0.235 4.109 4.340 0.007 0.000 0.210 272 L C 2.575 179.518 176.870 0.123 0.000 1.076 272 L CA 1.595 56.467 54.840 0.052 0.000 0.749 272 L CB -0.586 41.445 42.059 -0.046 0.000 0.893 272 L HN 0.188 nan 8.230 nan 0.000 0.432 273 K N -1.002 119.467 120.400 0.115 0.000 2.057 273 K HA -0.226 4.098 4.320 0.007 0.000 0.207 273 K C 2.128 178.856 176.600 0.214 0.000 1.049 273 K CA 1.577 57.968 56.287 0.172 0.000 0.931 273 K CB -0.348 32.222 32.500 0.117 0.000 0.714 273 K HN 0.173 nan 8.250 nan 0.000 0.440 274 Y N 1.605 121.954 120.300 0.081 0.000 2.114 274 Y HA -0.259 4.295 4.550 0.007 0.000 0.284 274 Y C 2.236 178.195 175.900 0.098 0.000 1.143 274 Y CA 1.457 59.600 58.100 0.071 0.000 1.135 274 Y CB -0.512 37.975 38.460 0.046 0.000 0.980 274 Y HN 0.037 nan 8.280 nan 0.000 0.499 275 A N 0.847 123.742 122.820 0.124 0.000 1.865 275 A HA -0.279 4.045 4.320 0.007 0.000 0.217 275 A C 2.372 180.014 177.584 0.097 0.000 1.191 275 A CA 1.662 53.735 52.037 0.059 0.000 0.623 275 A CB -1.923 17.189 19.000 0.186 0.000 0.826 275 A HN 0.872 nan 8.150 nan 0.000 0.444 276 W N 1.590 122.864 121.300 -0.044 0.000 2.331 276 W HA -0.255 4.409 4.660 0.007 0.000 0.291 276 W C 2.456 178.935 176.519 -0.067 0.000 1.214 276 W CA 1.872 59.198 57.345 -0.033 0.000 1.228 276 W CB 0.009 29.466 29.460 -0.004 0.000 1.135 276 W HN 0.563 nan 8.180 nan 0.000 0.537 277 S N 0.181 115.839 115.700 -0.070 0.000 2.453 277 S HA -0.151 4.323 4.470 0.007 0.000 0.231 277 S C 1.640 176.083 174.600 -0.261 0.000 1.005 277 S CA 0.976 59.056 58.200 -0.200 0.000 0.949 277 S CB -0.826 62.298 63.200 -0.128 0.000 0.774 277 S HN 0.345 nan 8.310 nan 0.000 0.510 278 L N 1.397 122.454 121.223 -0.276 0.000 2.591 278 L HA 0.338 4.682 4.340 0.007 0.000 0.228 278 L C 1.428 178.180 176.870 -0.198 0.000 1.133 278 L CA -0.077 54.616 54.840 -0.244 0.000 0.880 278 L CB -0.781 41.116 42.059 -0.271 0.000 1.033 278 L HN 0.343 nan 8.230 nan 0.000 0.450 279 A N 0.686 123.354 122.820 -0.253 0.000 2.561 279 A HA 0.283 4.607 4.320 0.007 0.000 0.234 279 A C 0.621 178.066 177.584 -0.231 0.000 1.055 279 A CA 0.747 52.621 52.037 -0.271 0.000 0.756 279 A CB 0.083 18.729 19.000 -0.590 0.000 0.986 279 A HN 0.414 nan 8.150 nan 0.000 0.505 280 S N 0.000 115.607 115.700 -0.156 0.000 2.498 280 S HA 0.000 4.474 4.470 0.007 0.000 0.327 280 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 280 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517