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_A DATA FIRST_RESID 1 DATA SEQUENCE MLAILYDRIR PDERMLFERA EALGLPYKKV YVPALPMVLG ERPKELEGVT DATA SEQUENCE VALERCVSQS RGLAAARYLT ALGIPVVNRP EVIEACGDKW ATSVALAKAG DATA SEQUENCE LPQPKTALAT DREEALRLME AFGYPVVLKP VIGXXXXXXX ?????????? DATA SEQUENCE ????XXXXXG 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 0.000 176.528 176.300 0.380 0.000 1.140 1 M CA 0.000 55.527 55.300 0.379 0.000 0.988 1 M CB 0.000 32.693 32.600 0.155 0.000 1.302 2 L N 2.214 123.626 121.223 0.315 0.000 2.397 2 L HA 0.859 5.201 4.340 0.004 0.000 0.271 2 L C -0.670 176.348 176.870 0.247 0.000 1.148 2 L CA 0.336 55.352 54.840 0.295 0.000 0.825 2 L CB 1.354 43.535 42.059 0.204 0.000 1.117 2 L HN 0.829 nan 8.230 nan 0.000 0.456 3 A N 6.605 129.563 122.820 0.229 0.000 2.304 3 A HA 0.627 4.950 4.320 0.004 0.000 0.314 3 A C -0.563 177.176 177.584 0.258 0.000 1.187 3 A CA -0.491 51.678 52.037 0.221 0.000 0.810 3 A CB 0.237 19.338 19.000 0.168 0.000 1.183 3 A HN 0.710 nan 8.150 nan 0.000 0.487 4 I N 4.017 124.789 120.570 0.336 0.000 2.291 4 I HA 0.171 4.343 4.170 0.004 0.000 0.290 4 I C -0.531 175.843 176.117 0.428 0.000 1.050 4 I CA -0.134 61.394 61.300 0.380 0.000 1.245 4 I CB 0.824 39.126 38.000 0.504 0.000 1.405 4 I HN 0.517 nan 8.210 nan 0.000 0.478 5 L N 8.332 129.747 121.223 0.321 0.000 2.319 5 L HA 0.368 4.711 4.340 0.004 0.000 0.280 5 L C -0.442 176.625 176.870 0.329 0.000 1.099 5 L CA -0.365 54.629 54.840 0.257 0.000 0.828 5 L CB 0.182 42.333 42.059 0.153 0.000 1.150 5 L HN 0.529 nan 8.230 nan 0.000 0.442 6 Y N 0.776 121.186 120.300 0.183 0.000 2.670 6 Y HA 0.549 5.101 4.550 0.004 0.000 0.334 6 Y C -0.702 175.296 175.900 0.165 0.000 1.185 6 Y CA -1.029 57.182 58.100 0.185 0.000 1.053 6 Y CB 1.229 39.848 38.460 0.266 0.000 1.298 6 Y HN 0.495 nan 8.280 nan 0.000 0.459 7 D N -0.166 120.336 120.400 0.170 0.000 3.050 7 D HA 0.201 4.844 4.640 0.004 0.000 0.281 7 D C -0.179 176.385 176.300 0.441 0.000 1.246 7 D CA 0.041 54.100 54.000 0.099 0.000 1.073 7 D CB 0.327 41.120 40.800 -0.011 0.000 1.382 7 D HN 0.458 nan 8.370 nan 0.000 0.433 8 R N 0.578 121.291 120.500 0.354 0.000 2.387 8 R HA 0.528 4.871 4.340 0.004 0.000 0.314 8 R C -0.647 175.803 176.300 0.251 0.000 0.958 8 R CA -0.650 55.624 56.100 0.291 0.000 0.846 8 R CB 1.294 31.689 30.300 0.160 0.000 1.147 8 R HN 0.076 nan 8.270 nan 0.000 0.447 9 I N 5.661 126.350 120.570 0.197 0.000 2.421 9 I HA 0.137 4.309 4.170 0.004 0.000 0.291 9 I C 0.596 176.700 176.117 -0.021 0.000 1.089 9 I CA 0.251 61.572 61.300 0.034 0.000 1.354 9 I CB 0.471 38.469 38.000 -0.003 0.000 1.413 9 I HN 0.432 nan 8.210 nan 0.000 0.513 10 R N 6.917 127.370 120.500 -0.077 0.000 2.700 10 R HA 0.360 4.703 4.340 0.004 0.000 0.253 10 R C -1.671 174.538 176.300 -0.151 0.000 1.091 10 R CA -1.586 54.456 56.100 -0.097 0.000 1.104 10 R CB 0.259 30.493 30.300 -0.110 0.000 1.202 10 R HN 0.215 nan 8.270 nan 0.000 0.532 11 P HA -0.173 nan 4.420 nan 0.000 0.218 11 P C 0.071 177.264 177.300 -0.179 0.000 1.148 11 P CA 1.296 64.317 63.100 -0.130 0.000 0.822 11 P CB 0.193 31.835 31.700 -0.097 0.000 0.784 12 D N -0.277 119.950 120.400 -0.289 0.000 2.097 12 D HA -0.171 4.472 4.640 0.004 0.000 0.195 12 D C 1.721 177.876 176.300 -0.242 0.000 0.989 12 D CA 1.273 54.997 54.000 -0.460 0.000 0.827 12 D CB -0.241 40.051 40.800 -0.847 0.000 0.966 12 D HN 0.216 nan 8.370 nan 0.000 0.456 13 E N 0.754 120.754 120.200 -0.334 0.000 2.072 13 E HA -0.070 4.283 4.350 0.004 0.000 0.191 13 E C 2.194 178.223 176.600 -0.951 0.000 0.985 13 E CA 0.604 56.655 56.400 -0.581 0.000 0.801 13 E CB -0.072 29.285 29.700 -0.573 0.000 0.750 13 E HN 0.183 nan 8.360 nan 0.000 0.452 14 R N -0.191 119.956 120.500 -0.588 0.000 2.096 14 R HA -0.063 4.280 4.340 0.004 0.000 0.235 14 R C 2.340 178.526 176.300 -0.191 0.000 1.127 14 R CA 1.469 57.350 56.100 -0.366 0.000 0.968 14 R CB -0.322 29.902 30.300 -0.127 0.000 0.861 14 R HN 0.285 nan 8.270 nan 0.000 0.440 15 M N 0.423 119.950 119.600 -0.122 0.000 2.159 15 M HA -0.153 4.330 4.480 0.004 0.000 0.263 15 M C 2.260 178.533 176.300 -0.046 0.000 1.063 15 M CA 1.517 56.806 55.300 -0.018 0.000 1.110 15 M CB -0.258 32.405 32.600 0.106 0.000 1.374 15 M HN 0.123 nan 8.290 nan 0.000 0.411 16 L N -0.806 120.357 121.223 -0.099 0.000 2.046 16 L HA -0.190 4.152 4.340 0.004 0.000 0.208 16 L C 2.341 179.157 176.870 -0.090 0.000 1.077 16 L CA 1.530 56.306 54.840 -0.106 0.000 0.747 16 L CB -0.640 41.359 42.059 -0.100 0.000 0.896 16 L HN 0.255 nan 8.230 nan 0.000 0.432 17 F N 0.240 120.102 119.950 -0.146 0.000 2.095 17 F HA -0.238 4.291 4.527 0.003 0.000 0.298 17 F C 2.594 178.306 175.800 -0.146 0.000 1.104 17 F CA 0.854 58.743 58.000 -0.185 0.000 1.232 17 F CB -0.273 38.718 39.000 -0.015 0.000 0.987 17 F HN 0.140 nan 8.300 nan 0.000 0.475 18 E N 0.086 120.356 120.200 0.116 0.000 2.110 18 E HA -0.169 4.184 4.350 0.004 0.000 0.193 18 E C 2.273 178.868 176.600 -0.008 0.000 0.988 18 E CA 0.591 57.023 56.400 0.055 0.000 0.804 18 E CB -0.142 29.582 29.700 0.040 0.000 0.745 18 E HN 0.246 nan 8.360 nan 0.000 0.458 19 R N 0.532 121.002 120.500 -0.050 0.000 2.092 19 R HA -0.001 4.342 4.340 0.004 0.000 0.231 19 R C 2.234 178.468 176.300 -0.111 0.000 1.119 19 R CA 1.112 57.166 56.100 -0.077 0.000 0.970 19 R CB -0.745 29.497 30.300 -0.097 0.000 0.864 19 R HN 0.156 nan 8.270 nan 0.000 0.440 20 A N 1.288 123.991 122.820 -0.194 0.000 1.902 20 A HA -0.186 4.137 4.320 0.004 0.000 0.217 20 A C 2.057 179.568 177.584 -0.121 0.000 1.181 20 A CA 1.539 53.404 52.037 -0.286 0.000 0.623 20 A CB -0.358 18.193 19.000 -0.747 0.000 0.818 20 A HN 0.360 nan 8.150 nan 0.000 0.443 21 E N -0.342 119.843 120.200 -0.024 0.000 2.077 21 E HA -0.095 4.257 4.350 0.004 0.000 0.193 21 E C 2.256 178.866 176.600 0.017 0.000 0.989 21 E CA 1.064 57.511 56.400 0.078 0.000 0.800 21 E CB -0.278 29.489 29.700 0.111 0.000 0.746 21 E HN 0.617 nan 8.360 nan 0.000 0.452 22 A N 0.628 123.443 122.820 -0.008 0.000 2.015 22 A HA -0.079 4.244 4.320 0.004 0.000 0.219 22 A C 2.037 179.605 177.584 -0.027 0.000 1.163 22 A CA 0.833 52.861 52.037 -0.015 0.000 0.646 22 A CB -0.303 18.686 19.000 -0.018 0.000 0.806 22 A HN 0.139 nan 8.150 nan 0.000 0.448 23 L N -1.317 119.877 121.223 -0.049 0.000 2.492 23 L HA 0.165 4.507 4.340 0.004 0.000 0.223 23 L C 1.580 178.413 176.870 -0.062 0.000 1.132 23 L CA 0.542 55.346 54.840 -0.059 0.000 0.850 23 L CB -0.207 41.800 42.059 -0.087 0.000 0.966 23 L HN 0.556 nan 8.230 nan 0.000 0.454 24 G N 1.425 110.192 108.800 -0.056 0.000 2.225 24 G HA2 -0.302 3.661 3.960 0.004 0.000 0.264 24 G HA3 -0.302 3.661 3.960 0.004 0.000 0.264 24 G C -0.101 174.726 174.900 -0.122 0.000 1.060 24 G CA 0.024 45.093 45.100 -0.052 0.000 0.833 24 G HN 0.265 nan 8.290 nan 0.000 0.498 25 L N 1.941 123.047 121.223 -0.196 0.000 2.255 25 L HA 0.460 4.803 4.340 0.004 0.000 0.289 25 L C -1.427 175.244 176.870 -0.332 0.000 1.046 25 L CA -2.297 52.268 54.840 -0.458 0.000 0.816 25 L CB 1.061 42.802 42.059 -0.530 0.000 1.197 25 L HN 0.009 nan 8.230 nan 0.000 0.427 26 P HA 0.023 nan 4.420 nan 0.000 0.262 26 P C -1.604 175.636 177.300 -0.099 0.000 1.199 26 P CA 0.515 63.512 63.100 -0.173 0.000 0.763 26 P CB 0.215 31.856 31.700 -0.098 0.000 0.790 27 Y N 1.431 121.636 120.300 -0.157 0.000 2.764 27 Y HA 0.736 5.288 4.550 0.004 0.000 0.331 27 Y C -1.538 174.331 175.900 -0.050 0.000 1.280 27 Y CA -1.392 56.656 58.100 -0.087 0.000 1.065 27 Y CB 1.528 39.937 38.460 -0.084 0.000 1.319 27 Y HN 0.494 nan 8.280 nan 0.000 0.453 28 K N 0.879 121.155 120.400 -0.207 0.000 2.551 28 K HA 0.562 4.885 4.320 0.004 0.000 0.269 28 K C -2.029 174.575 176.600 0.007 0.000 0.949 28 K CA -1.171 54.935 56.287 -0.302 0.000 0.849 28 K CB 2.650 35.071 32.500 -0.132 0.000 1.411 28 K HN 0.675 nan 8.250 nan 0.000 0.432 29 K N 1.418 121.785 120.400 -0.055 0.000 2.205 29 K HA 0.386 4.709 4.320 0.004 0.000 0.279 29 K C -0.857 175.905 176.600 0.269 0.000 1.027 29 K CA -0.903 55.471 56.287 0.145 0.000 0.932 29 K CB 1.765 34.206 32.500 -0.100 0.000 1.032 29 K HN 0.303 nan 8.250 nan 0.000 0.466 30 V N 3.974 124.116 119.914 0.379 0.000 2.409 30 V HA 0.091 4.214 4.120 0.004 0.000 0.290 30 V C -1.042 175.045 176.094 -0.012 0.000 1.017 30 V CA -0.891 61.525 62.300 0.193 0.000 0.841 30 V CB 0.728 32.633 31.823 0.138 0.000 1.003 30 V HN 0.693 nan 8.190 nan 0.000 0.426 31 Y N 4.650 124.790 120.300 -0.268 0.000 2.624 31 Y HA 0.185 4.736 4.550 0.002 0.000 0.354 31 Y C 1.280 176.995 175.900 -0.309 0.000 1.051 31 Y CA -0.029 57.713 58.100 -0.598 0.000 1.377 31 Y CB 1.110 39.389 38.460 -0.302 0.000 1.168 31 Y HN 0.528 nan 8.280 nan 0.000 0.525 32 V N 7.921 127.501 119.914 -0.557 0.000 2.332 32 V HA -0.239 3.883 4.120 0.004 0.000 0.248 32 V C -0.702 175.099 176.094 -0.488 0.000 1.055 32 V CA 1.825 63.889 62.300 -0.395 0.000 1.038 32 V CB -1.450 30.222 31.823 -0.251 0.000 0.651 32 V HN 0.673 nan 8.190 nan 0.000 0.450 33 P HA -0.167 nan 4.420 nan 0.000 0.217 33 P C 1.081 178.167 177.300 -0.358 0.000 1.148 33 P CA 2.003 64.755 63.100 -0.580 0.000 0.834 33 P CB -0.072 31.180 31.700 -0.746 0.000 0.783 34 A N -2.073 120.541 122.820 -0.343 0.000 2.387 34 A HA 0.191 4.513 4.320 0.004 0.000 0.234 34 A C 0.536 178.079 177.584 -0.068 0.000 1.253 34 A CA -0.251 51.741 52.037 -0.075 0.000 0.894 34 A CB -0.689 18.389 19.000 0.130 0.000 0.963 34 A HN 0.117 nan 8.150 nan 0.000 0.508 35 L N 2.404 123.553 121.223 -0.125 0.000 2.313 35 L HA 0.381 4.724 4.340 0.004 0.000 0.282 35 L C -2.248 174.554 176.870 -0.112 0.000 1.092 35 L CA -1.821 52.969 54.840 -0.084 0.000 0.831 35 L CB 0.523 42.534 42.059 -0.081 0.000 1.159 35 L HN 0.035 nan 8.230 nan 0.000 0.442 36 P HA 0.175 nan 4.420 nan 0.000 0.282 36 P C -1.151 176.024 177.300 -0.208 0.000 1.274 36 P CA -0.116 62.917 63.100 -0.112 0.000 0.770 36 P CB 0.709 32.379 31.700 -0.050 0.000 0.867 37 M N 3.625 122.989 119.600 -0.394 0.000 2.268 37 M HA 0.253 4.736 4.480 0.004 0.000 0.340 37 M C -0.633 175.332 176.300 -0.559 0.000 1.099 37 M CA -0.670 54.055 55.300 -0.958 0.000 1.053 37 M CB 1.269 33.107 32.600 -1.270 0.000 1.284 37 M HN 0.008 nan 8.290 nan 0.000 0.410 38 V N 3.854 123.660 119.914 -0.179 0.000 2.370 38 V HA 0.401 4.524 4.120 0.004 0.000 0.283 38 V C 0.335 176.559 176.094 0.216 0.000 1.023 38 V CA -0.763 61.544 62.300 0.012 0.000 0.857 38 V CB 1.669 33.507 31.823 0.025 0.000 0.985 38 V HN 0.704 nan 8.190 nan 0.000 0.443 39 L N 4.416 125.758 121.223 0.198 0.000 2.453 39 L HA 0.446 4.789 4.340 0.004 0.000 0.272 39 L C 1.480 178.422 176.870 0.118 0.000 1.182 39 L CA 1.219 56.187 54.840 0.214 0.000 0.858 39 L CB 0.320 42.461 42.059 0.137 0.000 1.120 39 L HN 1.003 nan 8.230 nan 0.000 0.474 40 G N 1.898 110.748 108.800 0.084 0.000 2.217 40 G HA2 -0.223 3.739 3.960 0.004 0.000 0.246 40 G HA3 -0.223 3.739 3.960 0.004 0.000 0.246 40 G C 0.034 174.962 174.900 0.047 0.000 0.990 40 G CA 0.234 45.361 45.100 0.046 0.000 0.627 40 G HN 0.768 nan 8.290 nan 0.000 0.522 41 E N -0.105 120.144 120.200 0.081 0.000 2.409 41 E HA 0.501 4.854 4.350 0.004 0.000 0.259 41 E C -0.113 176.552 176.600 0.109 0.000 0.932 41 E CA -1.049 55.395 56.400 0.072 0.000 0.809 41 E CB 1.394 31.129 29.700 0.060 0.000 1.341 41 E HN 0.373 nan 8.360 nan 0.000 0.405 42 R N 3.661 124.200 120.500 0.065 0.000 2.538 42 R HA 0.139 4.482 4.340 0.004 0.000 0.282 42 R C -2.014 174.341 176.300 0.091 0.000 1.009 42 R CA -0.749 55.392 56.100 0.069 0.000 1.063 42 R CB 0.182 30.492 30.300 0.016 0.000 0.945 42 R HN 0.312 nan 8.270 nan 0.000 0.414 43 P HA 0.063 nan 4.420 nan 0.000 0.272 43 P C -0.228 177.110 177.300 0.064 0.000 1.230 43 P CA -0.263 62.894 63.100 0.095 0.000 0.788 43 P CB 0.668 32.438 31.700 0.116 0.000 0.949 44 K N 0.735 121.163 120.400 0.047 0.000 2.097 44 K HA -0.164 4.159 4.320 0.004 0.000 0.205 44 K C 1.513 178.136 176.600 0.038 0.000 1.050 44 K CA 1.431 57.740 56.287 0.035 0.000 0.938 44 K CB -0.113 32.402 32.500 0.026 0.000 0.718 44 K HN 0.417 nan 8.250 nan 0.000 0.442 45 E N 0.764 120.991 120.200 0.045 0.000 2.209 45 E HA -0.136 4.217 4.350 0.004 0.000 0.196 45 E C 1.235 177.869 176.600 0.056 0.000 0.993 45 E CA 0.898 57.327 56.400 0.049 0.000 0.819 45 E CB -0.032 29.702 29.700 0.056 0.000 0.745 45 E HN 0.263 nan 8.360 nan 0.000 0.477 46 L N 0.892 122.153 121.223 0.063 0.000 2.653 46 L HA 0.167 4.510 4.340 0.004 0.000 0.231 46 L C -0.053 176.845 176.870 0.047 0.000 1.153 46 L CA -0.204 54.673 54.840 0.063 0.000 0.933 46 L CB -0.090 42.012 42.059 0.072 0.000 1.175 46 L HN -0.011 nan 8.230 nan 0.000 0.473 47 E N 0.795 121.018 120.200 0.039 0.000 2.415 47 E HA 0.186 4.538 4.350 0.004 0.000 0.263 47 E C 1.128 177.748 176.600 0.033 0.000 0.995 47 E CA 0.630 57.048 56.400 0.030 0.000 0.915 47 E CB 0.595 30.309 29.700 0.023 0.000 0.951 47 E HN 0.341 nan 8.360 nan 0.000 0.449 48 G N 2.113 110.934 108.800 0.034 0.000 2.179 48 G HA2 -0.296 3.667 3.960 0.004 0.000 0.260 48 G HA3 -0.296 3.667 3.960 0.004 0.000 0.260 48 G C 0.357 175.298 174.900 0.068 0.000 0.977 48 G CA 0.062 45.189 45.100 0.045 0.000 0.641 48 G HN 0.442 nan 8.290 nan 0.000 0.533 49 V N 2.100 122.054 119.914 0.066 0.000 2.470 49 V HA 0.452 4.575 4.120 0.004 0.000 0.276 49 V C 1.633 177.775 176.094 0.079 0.000 1.040 49 V CA 1.211 63.566 62.300 0.091 0.000 1.008 49 V CB 1.164 33.038 31.823 0.084 0.000 0.990 49 V HN 0.697 nan 8.190 nan 0.000 0.477 50 T N 1.588 116.209 114.554 0.111 0.000 3.010 50 T HA 0.345 4.698 4.350 0.004 0.000 0.257 50 T C 0.087 174.817 174.700 0.049 0.000 1.020 50 T CA 0.045 62.179 62.100 0.057 0.000 0.938 50 T CB 0.734 69.617 68.868 0.024 0.000 1.049 50 T HN 0.485 nan 8.240 nan 0.000 0.522 51 V N 0.121 120.105 119.914 0.118 0.000 3.098 51 V HA 0.760 4.882 4.120 0.004 0.000 0.294 51 V C -2.033 174.152 176.094 0.151 0.000 1.351 51 V CA -0.501 61.865 62.300 0.109 0.000 0.999 51 V CB 1.763 33.657 31.823 0.118 0.000 1.104 51 V HN 0.670 nan 8.190 nan 0.000 0.438 52 A N 4.916 127.810 122.820 0.124 0.000 2.414 52 A HA 0.910 5.232 4.320 0.004 0.000 0.306 52 A C -1.653 176.021 177.584 0.150 0.000 1.054 52 A CA -0.605 51.519 52.037 0.145 0.000 0.724 52 A CB 1.757 20.830 19.000 0.122 0.000 1.267 52 A HN 1.417 nan 8.150 nan 0.000 0.418 53 L N 1.343 122.671 121.223 0.176 0.000 2.276 53 L HA 0.447 4.790 4.340 0.004 0.000 0.286 53 L C 0.019 176.999 176.870 0.182 0.000 1.024 53 L CA -0.070 54.878 54.840 0.179 0.000 0.826 53 L CB 1.232 43.402 42.059 0.184 0.000 1.211 53 L HN 0.709 nan 8.230 nan 0.000 0.422 54 E N 5.072 125.370 120.200 0.163 0.000 2.003 54 E HA 0.127 4.480 4.350 0.004 0.000 0.279 54 E C -0.166 176.536 176.600 0.169 0.000 1.132 54 E CA 0.039 56.530 56.400 0.152 0.000 0.888 54 E CB 0.356 30.129 29.700 0.121 0.000 1.056 54 E HN 0.497 nan 8.360 nan 0.000 0.399 55 R N 2.637 123.248 120.500 0.184 0.000 2.613 55 R HA 0.175 4.517 4.340 0.004 0.000 0.361 55 R C -0.202 176.200 176.300 0.169 0.000 1.072 55 R CA -0.299 55.907 56.100 0.178 0.000 1.089 55 R CB -0.314 30.101 30.300 0.191 0.000 1.343 55 R HN 0.401 nan 8.270 nan 0.000 0.571 56 C N 0.699 120.087 119.300 0.146 0.000 2.644 56 C HA 0.050 4.513 4.460 0.004 0.000 0.417 56 C C 2.540 177.592 174.990 0.103 0.000 1.304 56 C CA -0.516 58.572 59.018 0.116 0.000 2.035 56 C CB 0.809 28.587 27.740 0.064 0.000 2.673 56 C HN 0.216 nan 8.230 nan 0.000 0.602 57 V N 2.872 122.840 119.914 0.090 0.000 2.358 57 V HA -0.091 4.032 4.120 0.004 0.000 0.246 57 V C 1.520 177.651 176.094 0.062 0.000 1.047 57 V CA 1.810 64.149 62.300 0.065 0.000 1.035 57 V CB -0.395 31.462 31.823 0.057 0.000 0.658 57 V HN 0.926 nan 8.190 nan 0.000 0.452 58 S N -0.273 115.460 115.700 0.055 0.000 2.481 58 S HA 0.069 4.541 4.470 0.004 0.000 0.276 58 S C 1.074 175.712 174.600 0.063 0.000 1.247 58 S CA -0.318 57.910 58.200 0.046 0.000 1.053 58 S CB 1.013 64.226 63.200 0.021 0.000 0.925 58 S HN 0.471 nan 8.310 nan 0.000 0.491 59 Q N 3.099 122.948 119.800 0.081 0.000 2.079 59 Q HA -0.104 4.239 4.340 0.004 0.000 0.200 59 Q C 2.406 178.426 176.000 0.034 0.000 0.974 59 Q CA 1.709 57.571 55.803 0.099 0.000 0.840 59 Q CB -0.290 28.523 28.738 0.125 0.000 0.898 59 Q HN 0.995 nan 8.270 nan 0.000 0.430 60 S N 0.919 116.634 115.700 0.025 0.000 2.368 60 S HA -0.223 4.250 4.470 0.004 0.000 0.225 60 S C 1.973 176.571 174.600 -0.003 0.000 1.030 60 S CA 1.193 59.398 58.200 0.009 0.000 0.999 60 S CB -0.309 62.895 63.200 0.006 0.000 0.844 60 S HN 0.299 nan 8.310 nan 0.000 0.459 61 R N 1.477 121.974 120.500 -0.006 0.000 2.066 61 R HA 0.014 4.357 4.340 0.004 0.000 0.232 61 R C 2.552 178.845 176.300 -0.011 0.000 1.131 61 R CA 1.446 57.532 56.100 -0.024 0.000 0.955 61 R CB -1.145 29.131 30.300 -0.040 0.000 0.851 61 R HN 0.517 nan 8.270 nan 0.000 0.432 62 G N 1.368 110.175 108.800 0.011 0.000 2.418 62 G HA2 -0.266 3.696 3.960 0.004 0.000 0.217 62 G HA3 -0.266 3.696 3.960 0.004 0.000 0.217 62 G C 1.301 176.201 174.900 0.001 0.000 1.158 62 G CA 0.750 45.863 45.100 0.023 0.000 0.771 62 G HN 0.326 nan 8.290 nan 0.000 0.545 63 L N 1.346 122.553 121.223 -0.027 0.000 2.056 63 L HA 0.237 4.579 4.340 0.004 0.000 0.207 63 L C 3.007 179.877 176.870 0.000 0.000 1.078 63 L CA 2.095 56.912 54.840 -0.039 0.000 0.749 63 L CB -0.809 41.218 42.059 -0.054 0.000 0.901 63 L HN 0.220 nan 8.230 nan 0.000 0.433 64 A N -0.364 122.458 122.820 0.005 0.000 1.902 64 A HA -0.091 4.232 4.320 0.004 0.000 0.217 64 A C 2.441 180.052 177.584 0.045 0.000 1.181 64 A CA 1.860 53.906 52.037 0.016 0.000 0.623 64 A CB -1.162 17.832 19.000 -0.010 0.000 0.818 64 A HN 0.581 nan 8.150 nan 0.000 0.443 65 A N -0.293 122.550 122.820 0.038 0.000 1.930 65 A HA 0.235 4.558 4.320 0.004 0.000 0.217 65 A C 2.484 180.138 177.584 0.117 0.000 1.175 65 A CA 1.855 53.943 52.037 0.085 0.000 0.627 65 A CB -0.934 18.094 19.000 0.047 0.000 0.815 65 A HN 1.014 nan 8.150 nan 0.000 0.443 66 A N -0.075 122.787 122.820 0.069 0.000 1.902 66 A HA -0.160 4.162 4.320 0.004 0.000 0.217 66 A C 2.230 179.848 177.584 0.057 0.000 1.181 66 A CA 1.543 53.614 52.037 0.057 0.000 0.623 66 A CB -0.455 18.561 19.000 0.027 0.000 0.818 66 A HN 0.540 nan 8.150 nan 0.000 0.443 67 R N -2.194 118.343 120.500 0.062 0.000 2.081 67 R HA -0.163 4.179 4.340 0.004 0.000 0.235 67 R C 2.158 178.516 176.300 0.097 0.000 1.131 67 R CA 1.711 57.849 56.100 0.063 0.000 0.960 67 R CB -0.536 29.801 30.300 0.062 0.000 0.856 67 R HN 0.672 nan 8.270 nan 0.000 0.436 68 Y N 1.399 121.699 120.300 -0.001 0.000 2.128 68 Y HA -0.211 4.342 4.550 0.006 0.000 0.284 68 Y C 1.966 177.868 175.900 0.005 0.000 1.154 68 Y CA 1.319 59.419 58.100 -0.000 0.000 1.149 68 Y CB -0.317 38.141 38.460 -0.004 0.000 0.976 68 Y HN -0.042 nan 8.280 nan 0.000 0.505 69 L N 0.043 121.234 121.223 -0.052 0.000 2.079 69 L HA -0.240 4.102 4.340 0.004 0.000 0.210 69 L C 2.510 179.304 176.870 -0.126 0.000 1.081 69 L CA 2.570 57.334 54.840 -0.127 0.000 0.752 69 L CB -1.912 40.144 42.059 -0.004 0.000 0.896 69 L HN 0.489 nan 8.230 nan 0.000 0.433 70 T N -2.976 111.538 114.554 -0.066 0.000 2.867 70 T HA -0.069 4.283 4.350 0.004 0.000 0.268 70 T C 1.911 176.563 174.700 -0.081 0.000 1.057 70 T CA 0.947 63.014 62.100 -0.054 0.000 1.136 70 T CB -0.247 68.609 68.868 -0.021 0.000 0.874 70 T HN 0.267 nan 8.240 nan 0.000 0.466 71 A N 1.395 124.149 122.820 -0.112 0.000 2.014 71 A HA 0.316 4.639 4.320 0.004 0.000 0.218 71 A C 2.276 179.757 177.584 -0.172 0.000 1.163 71 A CA 0.812 52.781 52.037 -0.114 0.000 0.652 71 A CB -0.676 18.277 19.000 -0.079 0.000 0.808 71 A HN 0.571 nan 8.150 nan 0.000 0.449 72 L N -1.202 119.857 121.223 -0.274 0.000 2.599 72 L HA 0.174 4.516 4.340 0.004 0.000 0.230 72 L C 1.649 178.438 176.870 -0.136 0.000 1.141 72 L CA 0.507 55.202 54.840 -0.242 0.000 0.877 72 L CB -0.271 41.582 42.059 -0.343 0.000 1.009 72 L HN 0.561 nan 8.230 nan 0.000 0.447 73 G N 1.104 109.839 108.800 -0.108 0.000 2.143 73 G HA2 -0.290 3.672 3.960 0.004 0.000 0.248 73 G HA3 -0.290 3.672 3.960 0.004 0.000 0.248 73 G C 0.172 175.036 174.900 -0.060 0.000 0.991 73 G CA -0.131 44.926 45.100 -0.071 0.000 0.689 73 G HN 0.320 nan 8.290 nan 0.000 0.522 74 I N 2.810 123.340 120.570 -0.067 0.000 2.304 74 I HA 0.271 4.444 4.170 0.004 0.000 0.291 74 I C -1.533 174.570 176.117 -0.023 0.000 1.018 74 I CA -2.368 58.908 61.300 -0.039 0.000 1.260 74 I CB 1.334 39.315 38.000 -0.032 0.000 1.390 74 I HN -0.084 nan 8.210 nan 0.000 0.475 75 P HA -0.019 nan 4.420 nan 0.000 0.265 75 P C -0.689 176.621 177.300 0.016 0.000 1.193 75 P CA 0.136 63.228 63.100 -0.013 0.000 0.765 75 P CB 1.555 33.234 31.700 -0.035 0.000 0.823 76 V N 4.956 124.886 119.914 0.028 0.000 2.588 76 V HA 0.198 4.320 4.120 0.004 0.000 0.304 76 V C -0.383 175.758 176.094 0.077 0.000 1.042 76 V CA -0.985 61.349 62.300 0.058 0.000 0.877 76 V CB 2.290 34.146 31.823 0.055 0.000 0.996 76 V HN 0.212 nan 8.190 nan 0.000 0.425 77 V N 7.740 127.721 119.914 0.110 0.000 2.397 77 V HA 0.386 4.509 4.120 0.004 0.000 0.262 77 V C 0.006 176.193 176.094 0.155 0.000 1.047 77 V CA 0.107 62.503 62.300 0.159 0.000 1.003 77 V CB -0.128 31.824 31.823 0.214 0.000 1.037 77 V HN 1.122 nan 8.190 nan 0.000 0.480 78 N N 3.875 122.661 118.700 0.144 0.000 2.593 78 N HA -0.114 4.629 4.740 0.004 0.000 0.269 78 N C -0.051 175.499 175.510 0.067 0.000 1.356 78 N CA 0.199 53.315 53.050 0.110 0.000 0.884 78 N CB -0.203 38.362 38.487 0.130 0.000 0.913 78 N HN 0.721 nan 8.380 nan 0.000 0.497 79 R N 2.502 123.033 120.500 0.053 0.000 2.801 79 R HA 0.149 4.492 4.340 0.004 0.000 0.273 79 R C -1.231 175.071 176.300 0.003 0.000 1.080 79 R CA -1.126 54.991 56.100 0.028 0.000 1.197 79 R CB 0.169 30.483 30.300 0.023 0.000 1.109 79 R HN 0.220 nan 8.270 nan 0.000 0.535 80 P HA -0.247 nan 4.420 nan 0.000 0.215 80 P C 0.801 178.080 177.300 -0.034 0.000 1.157 80 P CA 1.414 64.500 63.100 -0.023 0.000 0.874 80 P CB 0.087 31.783 31.700 -0.007 0.000 0.790 81 E N -0.403 119.785 120.200 -0.021 0.000 2.118 81 E HA -0.133 4.220 4.350 0.004 0.000 0.195 81 E C 2.010 178.596 176.600 -0.024 0.000 0.992 81 E CA 1.309 57.695 56.400 -0.024 0.000 0.804 81 E CB -1.590 28.100 29.700 -0.017 0.000 0.741 81 E HN 0.139 nan 8.360 nan 0.000 0.458 82 V N 1.753 121.659 119.914 -0.012 0.000 2.379 82 V HA -0.176 3.946 4.120 0.004 0.000 0.245 82 V C 2.562 178.650 176.094 -0.010 0.000 1.044 82 V CA 1.259 63.562 62.300 0.004 0.000 1.036 82 V CB -0.436 31.407 31.823 0.033 0.000 0.664 82 V HN 0.156 nan 8.190 nan 0.000 0.453 83 I N 0.899 121.415 120.570 -0.090 0.000 2.179 83 I HA -0.266 3.907 4.170 0.004 0.000 0.242 83 I C 2.693 178.664 176.117 -0.244 0.000 1.088 83 I CA 2.150 63.249 61.300 -0.336 0.000 1.357 83 I CB -0.420 37.333 38.000 -0.411 0.000 1.051 83 I HN 0.537 nan 8.210 nan 0.000 0.409 84 E N 1.636 121.764 120.200 -0.120 0.000 2.158 84 E HA -0.111 4.242 4.350 0.004 0.000 0.191 84 E C 2.164 178.754 176.600 -0.018 0.000 0.982 84 E CA 1.031 57.397 56.400 -0.057 0.000 0.823 84 E CB -0.248 29.428 29.700 -0.040 0.000 0.766 84 E HN 0.421 nan 8.360 nan 0.000 0.468 85 A N 0.899 123.708 122.820 -0.018 0.000 2.015 85 A HA -0.067 4.256 4.320 0.004 0.000 0.219 85 A C 2.229 179.819 177.584 0.011 0.000 1.163 85 A CA 1.055 53.084 52.037 -0.013 0.000 0.646 85 A CB -0.593 18.394 19.000 -0.021 0.000 0.806 85 A HN 0.469 nan 8.150 nan 0.000 0.448 86 C N -1.815 117.519 119.300 0.057 0.000 2.538 86 C HA 0.215 4.677 4.460 0.004 0.000 0.281 86 C C 2.829 177.896 174.990 0.129 0.000 1.320 86 C CA 0.409 59.491 59.018 0.107 0.000 1.714 86 C CB -1.129 26.739 27.740 0.212 0.000 2.095 86 C HN 0.649 nan 8.230 nan 0.000 0.497 87 G N -0.343 108.578 108.800 0.203 0.000 2.679 87 G HA2 -0.046 3.917 3.960 0.004 0.000 0.212 87 G HA3 -0.046 3.917 3.960 0.004 0.000 0.212 87 G C 0.152 175.085 174.900 0.056 0.000 1.137 87 G CA 0.640 45.838 45.100 0.164 0.000 0.787 87 G HN 0.516 nan 8.290 nan 0.000 0.534 88 D N -0.336 120.083 120.400 0.032 0.000 2.453 88 D HA 0.332 4.974 4.640 0.004 0.000 0.238 88 D C 1.005 177.299 176.300 -0.011 0.000 1.088 88 D CA -0.632 53.379 54.000 0.018 0.000 0.854 88 D CB 1.339 42.167 40.800 0.047 0.000 1.076 88 D HN -0.247 nan 8.370 nan 0.000 0.533 89 K N 2.571 122.904 120.400 -0.112 0.000 2.103 89 K HA -0.110 4.212 4.320 0.004 0.000 0.207 89 K C 1.599 178.215 176.600 0.026 0.000 1.048 89 K CA 0.984 57.119 56.287 -0.252 0.000 0.930 89 K CB -0.270 31.725 32.500 -0.842 0.000 0.716 89 K HN 0.621 nan 8.250 nan 0.000 0.444 90 W N 0.487 121.754 121.300 -0.055 0.000 2.407 90 W HA -0.166 4.496 4.660 0.004 0.000 0.305 90 W C 1.818 178.383 176.519 0.077 0.000 1.196 90 W CA 1.118 58.552 57.345 0.149 0.000 1.311 90 W CB -0.018 29.523 29.460 0.135 0.000 1.135 90 W HN 0.132 nan 8.180 nan 0.000 0.514 91 A N 0.238 123.096 122.820 0.063 0.000 1.883 91 A HA -0.296 4.027 4.320 0.004 0.000 0.217 91 A C 1.889 179.411 177.584 -0.103 0.000 1.186 91 A CA 2.715 54.701 52.037 -0.084 0.000 0.624 91 A CB -1.623 17.364 19.000 -0.022 0.000 0.822 91 A HN 0.363 nan 8.150 nan 0.000 0.444 92 T N -1.238 113.292 114.554 -0.040 0.000 2.746 92 T HA -0.116 4.236 4.350 0.004 0.000 0.267 92 T C 2.108 176.777 174.700 -0.051 0.000 1.039 92 T CA 2.204 64.279 62.100 -0.042 0.000 1.142 92 T CB -0.425 68.428 68.868 -0.025 0.000 0.866 92 T HN 0.398 nan 8.240 nan 0.000 0.444 93 S N 0.312 116.009 115.700 -0.006 0.000 2.382 93 S HA -0.046 4.427 4.470 0.004 0.000 0.228 93 S C 2.089 176.579 174.600 -0.183 0.000 1.027 93 S CA 1.143 59.337 58.200 -0.011 0.000 0.991 93 S CB -0.451 62.861 63.200 0.186 0.000 0.823 93 S HN 0.397 nan 8.310 nan 0.000 0.469 94 V N 1.784 121.479 119.914 -0.366 0.000 2.358 94 V HA -0.174 3.948 4.120 0.004 0.000 0.246 94 V C 2.595 178.555 176.094 -0.224 0.000 1.047 94 V CA 1.665 63.714 62.300 -0.419 0.000 1.035 94 V CB -1.068 30.407 31.823 -0.580 0.000 0.658 94 V HN 0.537 nan 8.190 nan 0.000 0.452 95 A N -0.347 122.372 122.820 -0.169 0.000 1.933 95 A HA -0.136 4.187 4.320 0.004 0.000 0.218 95 A C 2.184 179.716 177.584 -0.087 0.000 1.175 95 A CA 1.651 53.622 52.037 -0.110 0.000 0.628 95 A CB -0.467 18.483 19.000 -0.084 0.000 0.814 95 A HN 0.514 nan 8.150 nan 0.000 0.444 96 L N -0.898 120.275 121.223 -0.083 0.000 2.056 96 L HA -0.158 4.184 4.340 0.004 0.000 0.207 96 L C 3.095 179.927 176.870 -0.062 0.000 1.078 96 L CA 1.015 55.818 54.840 -0.063 0.000 0.749 96 L CB -0.593 41.435 42.059 -0.051 0.000 0.901 96 L HN 0.421 nan 8.230 nan 0.000 0.433 97 A N 0.304 123.076 122.820 -0.079 0.000 1.902 97 A HA -0.220 4.103 4.320 0.004 0.000 0.217 97 A C 2.317 179.863 177.584 -0.064 0.000 1.181 97 A CA 1.709 53.704 52.037 -0.070 0.000 0.623 97 A CB -0.356 18.590 19.000 -0.091 0.000 0.818 97 A HN 0.300 nan 8.150 nan 0.000 0.443 98 K N -0.359 119.995 120.400 -0.077 0.000 2.147 98 K HA -0.005 4.318 4.320 0.004 0.000 0.205 98 K C 1.804 178.376 176.600 -0.047 0.000 1.049 98 K CA 1.052 57.302 56.287 -0.062 0.000 0.936 98 K CB -0.226 32.232 32.500 -0.070 0.000 0.722 98 K HN 0.433 nan 8.250 nan 0.000 0.446 99 A N 0.360 123.152 122.820 -0.047 0.000 2.251 99 A HA 0.203 4.526 4.320 0.004 0.000 0.209 99 A C 1.220 178.784 177.584 -0.032 0.000 1.187 99 A CA 0.588 52.603 52.037 -0.038 0.000 0.823 99 A CB -0.404 18.573 19.000 -0.038 0.000 0.846 99 A HN 0.369 nan 8.150 nan 0.000 0.486 100 G N -0.987 107.793 108.800 -0.034 0.000 2.249 100 G HA2 -0.189 3.774 3.960 0.004 0.000 0.273 100 G HA3 -0.189 3.774 3.960 0.004 0.000 0.273 100 G C -0.192 174.693 174.900 -0.025 0.000 1.036 100 G CA 0.412 45.496 45.100 -0.027 0.000 0.824 100 G HN 0.312 nan 8.290 nan 0.000 0.504 101 L N 1.157 122.362 121.223 -0.030 0.000 2.357 101 L HA 0.585 4.928 4.340 0.004 0.000 0.273 101 L C -1.150 175.705 176.870 -0.025 0.000 1.080 101 L CA -2.580 52.243 54.840 -0.028 0.000 0.803 101 L CB 0.778 42.816 42.059 -0.035 0.000 1.174 101 L HN 0.051 nan 8.230 nan 0.000 0.443 102 P HA 0.231 nan 4.420 nan 0.000 0.276 102 P C -1.431 175.858 177.300 -0.019 0.000 1.230 102 P CA -0.356 62.735 63.100 -0.014 0.000 0.776 102 P CB 1.053 32.748 31.700 -0.008 0.000 0.888 103 Q N 1.893 121.689 119.800 -0.008 0.000 2.687 103 Q HA 0.596 4.938 4.340 0.004 0.000 0.295 103 Q C -3.178 172.837 176.000 0.025 0.000 0.920 103 Q CA -2.245 53.553 55.803 -0.009 0.000 0.766 103 Q CB 0.462 29.194 28.738 -0.010 0.000 1.467 103 Q HN 0.120 nan 8.270 nan 0.000 0.415 104 P HA 0.022 nan 4.420 nan 0.000 0.269 104 P C -1.086 176.263 177.300 0.081 0.000 1.215 104 P CA -0.258 62.896 63.100 0.091 0.000 0.780 104 P CB 0.479 32.270 31.700 0.152 0.000 0.898 105 K N 1.509 121.946 120.400 0.062 0.000 2.472 105 K HA 0.126 4.449 4.320 0.004 0.000 0.280 105 K C -0.630 176.096 176.600 0.209 0.000 1.028 105 K CA 0.679 56.992 56.287 0.042 0.000 1.045 105 K CB -0.230 32.171 32.500 -0.166 0.000 0.902 105 K HN 0.420 nan 8.250 nan 0.000 0.478 106 T N 2.144 116.823 114.554 0.209 0.000 2.893 106 T HA 0.711 5.064 4.350 0.004 0.000 0.293 106 T C -1.367 173.475 174.700 0.236 0.000 1.027 106 T CA -0.734 61.461 62.100 0.157 0.000 0.988 106 T CB 1.831 70.742 68.868 0.070 0.000 1.043 106 T HN 0.707 nan 8.240 nan 0.000 0.461 107 A N 1.915 124.747 122.820 0.021 0.000 2.594 107 A HA 0.916 5.238 4.320 0.004 0.000 0.291 107 A C -2.095 175.281 177.584 -0.347 0.000 1.105 107 A CA -0.685 51.344 52.037 -0.013 0.000 0.694 107 A CB 1.602 20.585 19.000 -0.029 0.000 1.291 107 A HN 0.715 nan 8.150 nan 0.000 0.410 108 L N 0.482 121.393 121.223 -0.519 0.000 2.410 108 L HA 0.826 5.169 4.340 0.004 0.000 0.270 108 L C -0.070 176.577 176.870 -0.372 0.000 0.983 108 L CA 0.054 54.478 54.840 -0.693 0.000 0.822 108 L CB 1.782 42.849 42.059 -1.654 0.000 1.285 108 L HN 1.229 nan 8.230 nan 0.000 0.409 109 A N 1.692 124.405 122.820 -0.180 0.000 2.337 109 A HA 0.660 4.983 4.320 0.004 0.000 0.331 109 A C 0.487 178.112 177.584 0.068 0.000 1.137 109 A CA 0.219 52.236 52.037 -0.034 0.000 0.807 109 A CB 1.186 20.188 19.000 0.004 0.000 1.250 109 A HN 0.834 nan 8.150 nan 0.000 0.468 110 T N -2.197 112.402 114.554 0.074 0.000 3.085 110 T HA 0.385 4.738 4.350 0.004 0.000 0.264 110 T C -0.248 174.561 174.700 0.181 0.000 1.019 110 T CA 0.500 62.652 62.100 0.086 0.000 0.910 110 T CB -0.568 68.322 68.868 0.037 0.000 1.059 110 T HN 0.829 nan 8.240 nan 0.000 0.542 111 D N -0.905 119.639 120.400 0.241 0.000 2.599 111 D HA 0.305 4.947 4.640 0.004 0.000 0.252 111 D C 0.776 177.085 176.300 0.015 0.000 1.232 111 D CA -1.081 53.048 54.000 0.214 0.000 0.819 111 D CB 1.291 42.145 40.800 0.090 0.000 1.401 111 D HN -0.143 nan 8.370 nan 0.000 0.429 112 R N 0.116 120.558 120.500 -0.097 0.000 2.096 112 R HA -0.179 4.164 4.340 0.004 0.000 0.240 112 R C 1.767 177.889 176.300 -0.297 0.000 1.139 112 R CA 2.180 58.042 56.100 -0.397 0.000 0.952 112 R CB -0.130 30.050 30.300 -0.200 0.000 0.854 112 R HN 0.690 nan 8.270 nan 0.000 0.436 113 E N 0.274 120.386 120.200 -0.147 0.000 2.051 113 E HA -0.254 4.098 4.350 0.004 0.000 0.192 113 E C 1.717 178.251 176.600 -0.111 0.000 0.991 113 E CA 1.450 57.786 56.400 -0.107 0.000 0.799 113 E CB -0.419 29.248 29.700 -0.055 0.000 0.748 113 E HN 0.325 nan 8.360 nan 0.000 0.449 114 E N 1.649 121.790 120.200 -0.098 0.000 2.153 114 E HA -0.072 4.281 4.350 0.004 0.000 0.194 114 E C 2.001 178.519 176.600 -0.137 0.000 0.988 114 E CA 1.622 57.972 56.400 -0.084 0.000 0.811 114 E CB -0.420 29.252 29.700 -0.047 0.000 0.746 114 E HN 0.340 nan 8.360 nan 0.000 0.466 115 A N 0.502 123.188 122.820 -0.223 0.000 1.908 115 A HA -0.161 4.162 4.320 0.004 0.000 0.218 115 A C 2.302 179.742 177.584 -0.241 0.000 1.181 115 A CA 1.574 53.433 52.037 -0.295 0.000 0.627 115 A CB -0.779 17.855 19.000 -0.609 0.000 0.818 115 A HN 0.347 nan 8.150 nan 0.000 0.445 116 L N -1.061 120.040 121.223 -0.202 0.000 2.046 116 L HA -0.198 4.145 4.340 0.004 0.000 0.208 116 L C 2.889 179.711 176.870 -0.079 0.000 1.077 116 L CA 1.473 56.243 54.840 -0.116 0.000 0.747 116 L CB -0.544 41.464 42.059 -0.085 0.000 0.896 116 L HN 0.360 nan 8.230 nan 0.000 0.432 117 R N 0.083 120.537 120.500 -0.075 0.000 2.091 117 R HA -0.152 4.190 4.340 0.004 0.000 0.238 117 R C 2.301 178.572 176.300 -0.048 0.000 1.136 117 R CA 1.270 57.345 56.100 -0.041 0.000 0.959 117 R CB -0.578 29.703 30.300 -0.031 0.000 0.856 117 R HN 0.337 nan 8.270 nan 0.000 0.437 118 L N 0.365 121.527 121.223 -0.101 0.000 1.994 118 L HA -0.187 4.156 4.340 0.004 0.000 0.208 118 L C 2.702 179.446 176.870 -0.210 0.000 1.071 118 L CA 1.451 56.209 54.840 -0.138 0.000 0.745 118 L CB -0.378 41.522 42.059 -0.266 0.000 0.892 118 L HN 0.208 nan 8.230 nan 0.000 0.431 119 M N -0.746 118.671 119.600 -0.305 0.000 2.108 119 M HA -0.250 4.233 4.480 0.004 0.000 0.261 119 M C 2.226 178.301 176.300 -0.375 0.000 1.066 119 M CA 1.658 56.722 55.300 -0.394 0.000 1.107 119 M CB -0.422 31.962 32.600 -0.361 0.000 1.356 119 M HN 0.152 nan 8.290 nan 0.000 0.406 120 E N 0.669 120.766 120.200 -0.171 0.000 2.077 120 E HA -0.128 4.225 4.350 0.004 0.000 0.193 120 E C 1.871 178.476 176.600 0.010 0.000 0.989 120 E CA 1.845 58.231 56.400 -0.023 0.000 0.800 120 E CB -0.148 29.594 29.700 0.071 0.000 0.746 120 E HN 0.421 nan 8.360 nan 0.000 0.452 121 A N -0.525 122.323 122.820 0.048 0.000 1.930 121 A HA -0.094 4.229 4.320 0.004 0.000 0.217 121 A C 1.977 179.653 177.584 0.153 0.000 1.175 121 A CA 1.118 53.217 52.037 0.103 0.000 0.627 121 A CB -0.762 18.318 19.000 0.133 0.000 0.815 121 A HN 0.331 nan 8.150 nan 0.000 0.443 122 F N -0.138 119.740 119.950 -0.120 0.000 2.234 122 F HA 0.267 4.797 4.527 0.005 0.000 0.299 122 F C 1.650 177.380 175.800 -0.117 0.000 1.087 122 F CA 0.699 58.631 58.000 -0.113 0.000 1.340 122 F CB -0.719 38.196 39.000 -0.141 0.000 1.031 122 F HN 0.433 nan 8.300 nan 0.000 0.500 123 G N -0.733 108.068 108.800 0.001 0.000 2.879 123 G HA2 -0.226 3.737 3.960 0.004 0.000 0.686 123 G HA3 -0.226 3.737 3.960 0.004 0.000 0.686 123 G C -0.930 173.924 174.900 -0.076 0.000 1.115 123 G CA -1.007 44.087 45.100 -0.010 0.000 0.770 123 G HN 0.100 nan 8.290 nan 0.000 0.601 124 Y N 2.211 122.543 120.300 0.054 0.000 2.301 124 Y HA 0.566 5.118 4.550 0.004 0.000 0.328 124 Y C -0.417 175.487 175.900 0.008 0.000 1.242 124 Y CA -1.037 57.079 58.100 0.026 0.000 1.323 124 Y CB 0.435 38.891 38.460 -0.007 0.000 1.266 124 Y HN 0.606 nan 8.280 nan 0.000 0.527 125 P HA 0.368 nan 4.420 nan 0.000 0.277 125 P C -1.128 176.222 177.300 0.083 0.000 1.240 125 P CA -0.350 62.795 63.100 0.075 0.000 0.798 125 P CB 1.600 33.172 31.700 -0.212 0.000 0.979 126 V N -1.037 118.920 119.914 0.071 0.000 3.141 126 V HA 0.672 4.795 4.120 0.004 0.000 0.312 126 V C -0.464 175.706 176.094 0.126 0.000 1.157 126 V CA -0.976 61.373 62.300 0.083 0.000 1.041 126 V CB 1.782 33.546 31.823 -0.098 0.000 1.071 126 V HN 0.297 nan 8.190 nan 0.000 0.441 127 V N 2.224 122.225 119.914 0.145 0.000 2.581 127 V HA 0.647 4.770 4.120 0.004 0.000 0.303 127 V C -0.654 175.501 176.094 0.101 0.000 1.041 127 V CA -0.447 61.950 62.300 0.163 0.000 0.907 127 V CB 1.486 33.447 31.823 0.229 0.000 0.994 127 V HN 0.837 nan 8.190 nan 0.000 0.442 128 L N 5.295 126.591 121.223 0.122 0.000 2.372 128 L HA 0.639 4.982 4.340 0.004 0.000 0.274 128 L C -0.525 176.446 176.870 0.168 0.000 0.988 128 L CA -0.028 54.889 54.840 0.128 0.000 0.833 128 L CB 1.372 43.491 42.059 0.101 0.000 1.236 128 L HN 0.622 nan 8.230 nan 0.000 0.410 129 K N 5.045 125.586 120.400 0.235 0.000 2.328 129 K HA 0.688 5.011 4.320 0.004 0.000 0.246 129 K C -2.589 174.080 176.600 0.115 0.000 0.955 129 K CA -1.817 54.578 56.287 0.180 0.000 0.817 129 K CB 1.557 34.183 32.500 0.209 0.000 1.208 129 K HN 0.320 nan 8.250 nan 0.000 0.432 130 P HA 0.001 nan 4.420 nan 0.000 0.271 130 P C 0.626 177.877 177.300 -0.081 0.000 1.216 130 P CA -0.355 62.735 63.100 -0.017 0.000 0.771 130 P CB 0.772 32.461 31.700 -0.018 0.000 0.864 131 V N 3.121 122.982 119.914 -0.087 0.000 2.392 131 V HA -0.143 3.979 4.120 0.004 0.000 0.249 131 V C 1.172 177.205 176.094 -0.103 0.000 1.059 131 V CA 1.681 63.910 62.300 -0.120 0.000 1.051 131 V CB -0.579 31.213 31.823 -0.052 0.000 0.658 131 V HN 0.461 nan 8.190 nan 0.000 0.455 132 I N -0.737 119.798 120.570 -0.059 0.000 2.569 132 I HA 0.647 4.819 4.170 0.004 0.000 0.296 132 I C 0.708 176.811 176.117 -0.024 0.000 1.028 132 I CA 0.075 61.358 61.300 -0.028 0.000 1.082 132 I CB 0.518 38.519 38.000 0.002 0.000 1.264 132 I HN 0.374 nan 8.210 nan 0.000 0.429 161 F N 1.990 121.954 119.950 0.024 0.000 2.754 161 F HA 0.339 4.869 4.527 0.005 0.000 0.303 161 F C 1.944 177.762 175.800 0.030 0.000 1.196 161 F CA 0.732 58.752 58.000 0.032 0.000 1.416 161 F CB 0.664 39.685 39.000 0.035 0.000 1.092 161 F HN 0.075 nan 8.300 nan 0.000 0.541 162 Q N -1.379 118.503 119.800 0.138 0.000 2.155 162 Q HA 0.057 4.400 4.340 0.004 0.000 0.220 162 Q C 0.328 176.326 176.000 -0.003 0.000 0.819 162 Q CA -0.036 55.801 55.803 0.057 0.000 1.032 162 Q CB -0.222 28.531 28.738 0.025 0.000 1.151 162 Q HN 0.254 nan 8.270 nan 0.000 0.487 163 H N 2.113 121.151 119.070 -0.054 0.000 2.899 163 H HA 0.042 4.600 4.556 0.003 0.000 0.303 163 H C -0.280 174.979 175.328 -0.116 0.000 1.042 163 H CA 0.806 56.806 56.048 -0.081 0.000 1.479 163 H CB 0.344 30.071 29.762 -0.058 0.000 1.493 163 H HN 0.283 nan 8.280 nan 0.000 0.534 164 Q N 3.476 122.915 119.800 -0.602 0.000 2.460 164 Q HA -0.188 4.155 4.340 0.004 0.000 0.311 164 Q C -0.906 174.781 176.000 -0.521 0.000 1.396 164 Q CA 0.430 55.902 55.803 -0.552 0.000 0.838 164 Q CB -0.882 27.673 28.738 -0.304 0.000 1.140 164 Q HN 0.592 nan 8.270 nan 0.000 0.415 165 L N 0.427 121.254 121.223 -0.660 0.000 2.346 165 L HA 0.648 4.990 4.340 0.004 0.000 0.276 165 L C -0.271 176.151 176.870 -0.747 0.000 1.006 165 L CA -0.685 53.859 54.840 -0.494 0.000 0.817 165 L CB 1.062 42.969 42.059 -0.253 0.000 1.272 165 L HN 0.030 nan 8.230 nan 0.000 0.421 166 F N 1.794 121.676 119.950 -0.112 0.000 2.445 166 F HA 0.283 4.813 4.527 0.004 0.000 0.348 166 F C -0.354 175.392 175.800 -0.089 0.000 1.125 166 F CA -0.626 57.325 58.000 -0.082 0.000 0.983 166 F CB 1.130 40.068 39.000 -0.103 0.000 1.198 166 F HN 0.263 nan 8.300 nan 0.000 0.436 167 Y N 5.167 125.450 120.300 -0.029 0.000 2.452 167 Y HA 0.622 5.175 4.550 0.005 0.000 0.348 167 Y C -0.596 175.292 175.900 -0.021 0.000 0.985 167 Y CA -0.692 57.379 58.100 -0.048 0.000 1.214 167 Y CB 0.320 38.785 38.460 0.008 0.000 1.136 167 Y HN 0.452 nan 8.280 nan 0.000 0.523 168 I N 6.493 126.846 120.570 -0.361 0.000 2.404 168 I HA 0.376 4.548 4.170 0.004 0.000 0.293 168 I C -0.643 175.228 176.117 -0.409 0.000 0.992 168 I CA -0.640 60.437 61.300 -0.372 0.000 1.149 168 I CB 1.707 39.386 38.000 -0.535 0.000 1.315 168 I HN 0.512 nan 8.210 nan 0.000 0.446 169 Q N 4.676 124.379 119.800 -0.162 0.000 2.423 169 Q HA 0.319 4.661 4.340 0.004 0.000 0.278 169 Q C -0.958 175.195 176.000 0.255 0.000 1.097 169 Q CA -0.964 54.884 55.803 0.076 0.000 0.809 169 Q CB 3.179 31.978 28.738 0.101 0.000 1.391 169 Q HN 0.663 nan 8.270 nan 0.000 0.428 170 E N 0.838 121.276 120.200 0.396 0.000 2.404 170 E HA 0.027 4.379 4.350 0.004 0.000 0.261 170 E C -1.103 175.651 176.600 0.256 0.000 1.074 170 E CA -0.364 56.241 56.400 0.342 0.000 0.917 170 E CB 0.611 30.405 29.700 0.157 0.000 0.965 170 E HN 0.504 nan 8.360 nan 0.000 0.433 171 Y N 2.486 122.857 120.300 0.117 0.000 2.335 171 Y HA 0.277 4.829 4.550 0.004 0.000 0.331 171 Y C -0.841 175.094 175.900 0.057 0.000 1.094 171 Y CA -0.459 57.690 58.100 0.082 0.000 1.253 171 Y CB 0.848 39.345 38.460 0.062 0.000 1.203 171 Y HN 0.318 nan 8.280 nan 0.000 0.508 172 V N 6.189 125.824 119.914 -0.465 0.000 2.483 172 V HA 0.272 4.394 4.120 0.004 0.000 0.295 172 V C -0.356 175.457 176.094 -0.468 0.000 1.035 172 V CA -1.133 60.976 62.300 -0.319 0.000 0.896 172 V CB 1.503 33.230 31.823 -0.160 0.000 0.986 172 V HN 0.610 nan 8.190 nan 0.000 0.447 173 E N 3.493 123.571 120.200 -0.203 0.000 2.259 173 E HA 0.302 4.655 4.350 0.004 0.000 0.281 173 E C -0.526 175.981 176.600 -0.154 0.000 1.037 173 E CA -0.280 56.037 56.400 -0.138 0.000 0.854 173 E CB 1.211 30.895 29.700 -0.027 0.000 1.051 173 E HN 0.505 nan 8.360 nan 0.000 0.409 174 K N 4.359 124.656 120.400 -0.171 0.000 2.414 174 K HA 0.256 4.579 4.320 0.004 0.000 0.251 174 K C -1.853 174.701 176.600 -0.076 0.000 1.037 174 K CA -1.516 54.681 56.287 -0.149 0.000 0.980 174 K CB 1.276 33.635 32.500 -0.235 0.000 1.280 174 K HN 0.088 nan 8.250 nan 0.000 0.451 175 P HA -0.106 nan 4.420 nan 0.000 0.223 175 P C 0.227 177.513 177.300 -0.023 0.000 1.151 175 P CA 0.444 63.529 63.100 -0.025 0.000 0.787 175 P CB 0.437 32.130 31.700 -0.011 0.000 0.788 176 G N -1.222 107.569 108.800 -0.015 0.000 2.630 176 G HA2 0.508 4.471 3.960 0.004 0.000 0.296 176 G HA3 0.508 4.471 3.960 0.004 0.000 0.296 176 G C -0.894 174.011 174.900 0.008 0.000 1.285 176 G CA -0.786 44.313 45.100 -0.001 0.000 0.958 176 G HN -0.134 nan 8.290 nan 0.000 0.479 177 R N 0.067 120.582 120.500 0.025 0.000 2.679 177 R HA 0.206 4.549 4.340 0.004 0.000 0.269 177 R C -0.592 175.815 176.300 0.178 0.000 1.076 177 R CA -0.520 55.625 56.100 0.075 0.000 1.160 177 R CB 0.524 30.860 30.300 0.059 0.000 1.054 177 R HN 0.441 nan 8.270 nan 0.000 0.507 178 D N 1.517 122.013 120.400 0.160 0.000 2.372 178 D HA 0.159 4.802 4.640 0.004 0.000 0.243 178 D C 0.072 176.486 176.300 0.190 0.000 1.121 178 D CA 0.442 54.567 54.000 0.209 0.000 0.898 178 D CB 0.821 41.754 40.800 0.222 0.000 1.202 178 D HN 0.258 nan 8.370 nan 0.000 0.428 179 I N 1.151 121.794 120.570 0.121 0.000 2.509 179 I HA 0.307 4.480 4.170 0.004 0.000 0.293 179 I C 0.255 176.338 176.117 -0.057 0.000 1.020 179 I CA -0.871 60.428 61.300 -0.001 0.000 1.088 179 I CB 2.090 40.055 38.000 -0.058 0.000 1.267 179 I HN 0.037 nan 8.210 nan 0.000 0.430 180 R N 5.888 126.320 120.500 -0.113 0.000 2.310 180 R HA 0.660 5.003 4.340 0.004 0.000 0.324 180 R C -1.857 174.255 176.300 -0.315 0.000 0.955 180 R CA -0.428 55.534 56.100 -0.229 0.000 0.830 180 R CB 1.452 31.598 30.300 -0.257 0.000 1.154 180 R HN 0.467 nan 8.270 nan 0.000 0.458 181 V N 5.869 125.590 119.914 -0.322 0.000 2.398 181 V HA 0.407 4.530 4.120 0.004 0.000 0.286 181 V C -0.590 175.307 176.094 -0.329 0.000 1.026 181 V CA -0.643 61.517 62.300 -0.232 0.000 0.868 181 V CB 1.214 32.962 31.823 -0.125 0.000 0.982 181 V HN 0.601 nan 8.190 nan 0.000 0.443 182 F N 3.870 123.793 119.950 -0.044 0.000 2.421 182 F HA 0.478 5.007 4.527 0.004 0.000 0.358 182 F C 0.278 176.038 175.800 -0.066 0.000 1.115 182 F CA -0.427 57.548 58.000 -0.042 0.000 1.160 182 F CB 1.171 40.151 39.000 -0.035 0.000 1.123 182 F HN 0.168 nan 8.300 nan 0.000 0.508 183 V N 4.799 124.735 119.914 0.037 0.000 2.435 183 V HA 0.490 4.613 4.120 0.004 0.000 0.290 183 V C -0.402 175.643 176.094 -0.081 0.000 1.030 183 V CA -0.790 61.492 62.300 -0.030 0.000 0.881 183 V CB 1.905 33.690 31.823 -0.064 0.000 0.983 183 V HN 0.432 nan 8.190 nan 0.000 0.445 184 V N 4.978 124.807 119.914 -0.141 0.000 2.380 184 V HA 0.755 4.878 4.120 0.004 0.000 0.286 184 V C 0.818 176.669 176.094 -0.406 0.000 1.015 184 V CA 0.600 62.721 62.300 -0.299 0.000 0.834 184 V CB 0.559 32.268 31.823 -0.189 0.000 1.009 184 V HN 1.261 nan 8.190 nan 0.000 0.428 185 G N 4.966 113.375 108.800 -0.652 0.000 2.561 185 G HA2 -0.234 3.728 3.960 0.004 0.000 0.289 185 G HA3 -0.234 3.728 3.960 0.004 0.000 0.289 185 G C 0.467 175.281 174.900 -0.143 0.000 1.169 185 G CA 0.454 45.307 45.100 -0.412 0.000 0.980 185 G HN 0.597 nan 8.290 nan 0.000 0.550 186 E N 1.981 122.151 120.200 -0.050 0.000 2.403 186 E HA 0.167 4.520 4.350 0.004 0.000 0.188 186 E C 1.076 177.658 176.600 -0.031 0.000 1.056 186 E CA 0.295 56.680 56.400 -0.026 0.000 0.892 186 E CB 0.277 29.980 29.700 0.005 0.000 1.049 186 E HN 0.435 nan 8.360 nan 0.000 0.465 187 R N 0.128 120.599 120.500 -0.050 0.000 2.621 187 R HA 0.552 4.895 4.340 0.004 0.000 0.292 187 R C -0.718 175.558 176.300 -0.039 0.000 0.969 187 R CA -0.560 55.518 56.100 -0.036 0.000 0.887 187 R CB 2.056 32.341 30.300 -0.025 0.000 1.180 187 R HN -0.078 nan 8.270 nan 0.000 0.450 188 A N 3.822 126.627 122.820 -0.025 0.000 2.269 188 A HA 0.273 4.595 4.320 0.004 0.000 0.302 188 A C 1.020 178.603 177.584 -0.001 0.000 1.266 188 A CA -0.548 51.482 52.037 -0.013 0.000 0.894 188 A CB -0.284 18.706 19.000 -0.017 0.000 1.147 188 A HN 0.981 nan 8.150 nan 0.000 0.537 189 I N -0.387 120.192 120.570 0.015 0.000 3.645 189 I HA 0.602 4.775 4.170 0.004 0.000 0.300 189 I C 0.570 176.693 176.117 0.009 0.000 1.260 189 I CA 0.538 61.838 61.300 0.000 0.000 1.365 189 I CB 0.249 38.232 38.000 -0.028 0.000 1.077 189 I HN 0.547 nan 8.210 nan 0.000 0.439 190 A N 0.875 123.740 122.820 0.075 0.000 2.586 190 A HA 0.880 5.203 4.320 0.004 0.000 0.291 190 A C -1.483 176.229 177.584 0.214 0.000 1.062 190 A CA -0.062 52.031 52.037 0.093 0.000 0.666 190 A CB 1.018 20.022 19.000 0.007 0.000 1.281 190 A HN 0.551 nan 8.150 nan 0.000 0.421 191 A N 0.163 123.067 122.820 0.141 0.000 2.594 191 A HA 0.861 5.183 4.320 0.004 0.000 0.295 191 A C -0.880 176.719 177.584 0.026 0.000 1.071 191 A CA 0.090 52.173 52.037 0.077 0.000 0.685 191 A CB 0.892 19.852 19.000 -0.066 0.000 1.285 191 A HN 2.247 nan 8.150 nan 0.000 0.405 192 I N -2.061 118.505 120.570 -0.007 0.000 2.894 192 I HA 0.721 4.893 4.170 0.004 0.000 0.302 192 I C -1.332 174.727 176.117 -0.095 0.000 1.188 192 I CA -1.000 60.291 61.300 -0.015 0.000 1.014 192 I CB 1.828 39.917 38.000 0.149 0.000 1.242 192 I HN 0.660 nan 8.210 nan 0.000 0.430 193 Y N 2.521 122.862 120.300 0.068 0.000 2.374 193 Y HA 0.669 5.221 4.550 0.004 0.000 0.322 193 Y C 0.479 176.411 175.900 0.053 0.000 1.275 193 Y CA -0.316 57.815 58.100 0.052 0.000 1.307 193 Y CB 1.388 39.873 38.460 0.042 0.000 1.282 193 Y HN 0.502 nan 8.280 nan 0.000 0.509 210 E N 0.716 121.022 120.200 0.177 0.000 2.343 210 E HA 0.295 4.647 4.350 0.004 0.000 0.270 210 E C -0.654 176.068 176.600 0.202 0.000 0.895 210 E CA -0.970 55.545 56.400 0.192 0.000 0.767 210 E CB 2.150 31.978 29.700 0.212 0.000 1.248 210 E HN 0.708 nan 8.360 nan 0.000 0.440 211 N N 1.303 120.091 118.700 0.147 0.000 2.483 211 N HA 0.008 4.751 4.740 0.004 0.000 0.264 211 N C -1.151 174.396 175.510 0.062 0.000 1.197 211 N CA 0.101 53.199 53.050 0.081 0.000 0.927 211 N CB 0.610 39.126 38.487 0.049 0.000 1.065 211 N HN 0.327 nan 8.380 nan 0.000 0.461 212 C N 6.535 125.755 119.300 -0.133 0.000 2.250 212 C HA 0.430 4.893 4.460 0.004 0.000 0.319 212 C C -2.450 172.448 174.990 -0.153 0.000 1.124 212 C CA -1.983 56.809 59.018 -0.376 0.000 1.527 212 C CB -0.396 26.788 27.740 -0.927 0.000 2.001 212 C HN 0.612 nan 8.230 nan 0.000 0.435 213 P HA 0.038 nan 4.420 nan 0.000 0.258 213 P C -0.208 177.075 177.300 -0.028 0.000 1.187 213 P CA 0.677 63.770 63.100 -0.011 0.000 0.767 213 P CB 0.183 31.899 31.700 0.027 0.000 0.770 214 L N 3.445 124.650 121.223 -0.031 0.000 2.540 214 L HA 0.073 4.416 4.340 0.004 0.000 0.276 214 L C 1.304 178.165 176.870 -0.014 0.000 1.212 214 L CA 0.549 55.371 54.840 -0.030 0.000 0.893 214 L CB -0.059 41.987 42.059 -0.022 0.000 1.138 214 L HN 0.423 nan 8.230 nan 0.000 0.491 215 T N -1.550 112.997 114.554 -0.012 0.000 2.952 215 T HA 0.237 4.589 4.350 0.004 0.000 0.286 215 T C 0.731 175.428 174.700 -0.005 0.000 1.024 215 T CA -0.831 61.268 62.100 -0.001 0.000 1.029 215 T CB 1.946 70.819 68.868 0.009 0.000 1.094 215 T HN 0.582 nan 8.240 nan 0.000 0.515 216 E N 0.378 120.577 120.200 -0.002 0.000 2.070 216 E HA -0.203 4.150 4.350 0.004 0.000 0.197 216 E C 1.953 178.550 176.600 -0.005 0.000 1.004 216 E CA 1.693 58.091 56.400 -0.004 0.000 0.805 216 E CB -0.162 29.537 29.700 -0.001 0.000 0.744 216 E HN 0.672 nan 8.360 nan 0.000 0.451 217 E N -0.063 120.136 120.200 -0.002 0.000 2.033 217 E HA -0.181 4.172 4.350 0.004 0.000 0.199 217 E C 2.297 178.892 176.600 -0.008 0.000 1.011 217 E CA 1.499 57.898 56.400 -0.002 0.000 0.815 217 E CB -0.595 29.108 29.700 0.005 0.000 0.755 217 E HN 0.231 nan 8.360 nan 0.000 0.451 218 V N 1.643 121.552 119.914 -0.009 0.000 2.343 218 V HA -0.270 3.852 4.120 0.004 0.000 0.247 218 V C 2.466 178.544 176.094 -0.028 0.000 1.051 218 V CA 1.897 64.185 62.300 -0.020 0.000 1.036 218 V CB -0.918 30.888 31.823 -0.028 0.000 0.654 218 V HN 0.278 nan 8.190 nan 0.000 0.451 219 A N -0.038 122.768 122.820 -0.024 0.000 1.877 219 A HA -0.223 4.100 4.320 0.004 0.000 0.216 219 A C 2.383 179.953 177.584 -0.024 0.000 1.186 219 A CA 1.843 53.866 52.037 -0.024 0.000 0.620 219 A CB -0.492 18.497 19.000 -0.018 0.000 0.822 219 A HN 0.512 nan 8.150 nan 0.000 0.443 220 R N -0.800 119.688 120.500 -0.019 0.000 2.081 220 R HA -0.026 4.316 4.340 0.004 0.000 0.235 220 R C 2.214 178.500 176.300 -0.023 0.000 1.131 220 R CA 1.318 57.406 56.100 -0.019 0.000 0.960 220 R CB -0.568 29.724 30.300 -0.014 0.000 0.856 220 R HN 0.536 nan 8.270 nan 0.000 0.436 221 L N 0.668 121.876 121.223 -0.025 0.000 2.046 221 L HA -0.174 4.169 4.340 0.004 0.000 0.208 221 L C 2.031 178.877 176.870 -0.039 0.000 1.077 221 L CA 1.530 56.352 54.840 -0.029 0.000 0.747 221 L CB -0.230 41.813 42.059 -0.028 0.000 0.896 221 L HN 0.190 nan 8.230 nan 0.000 0.432 222 S N -0.681 114.992 115.700 -0.044 0.000 2.368 222 S HA -0.169 4.303 4.470 0.004 0.000 0.225 222 S C 1.869 176.437 174.600 -0.052 0.000 1.030 222 S CA 1.355 59.521 58.200 -0.056 0.000 0.999 222 S CB -0.237 62.926 63.200 -0.062 0.000 0.844 222 S HN 0.301 nan 8.310 nan 0.000 0.459 223 V N 1.827 121.715 119.914 -0.043 0.000 2.453 223 V HA -0.108 4.015 4.120 0.004 0.000 0.247 223 V C 2.279 178.351 176.094 -0.036 0.000 1.048 223 V CA 1.406 63.682 62.300 -0.040 0.000 1.049 223 V CB -0.435 31.368 31.823 -0.032 0.000 0.672 223 V HN 0.410 nan 8.190 nan 0.000 0.457 224 K N 0.116 120.496 120.400 -0.033 0.000 2.148 224 K HA -0.067 4.256 4.320 0.004 0.000 0.204 224 K C 2.275 178.854 176.600 -0.035 0.000 1.050 224 K CA 1.321 57.590 56.287 -0.030 0.000 0.942 224 K CB -0.285 32.199 32.500 -0.027 0.000 0.724 224 K HN 0.474 nan 8.250 nan 0.000 0.446 225 A N 1.548 124.343 122.820 -0.043 0.000 1.898 225 A HA -0.074 4.249 4.320 0.004 0.000 0.216 225 A C 2.369 179.926 177.584 -0.045 0.000 1.181 225 A CA 1.699 53.707 52.037 -0.048 0.000 0.620 225 A CB -0.522 18.442 19.000 -0.060 0.000 0.819 225 A HN 0.306 nan 8.150 nan 0.000 0.442 226 A N -0.071 122.722 122.820 -0.046 0.000 1.902 226 A HA -0.187 4.135 4.320 0.004 0.000 0.217 226 A C 1.913 179.479 177.584 -0.029 0.000 1.181 226 A CA 1.734 53.746 52.037 -0.041 0.000 0.623 226 A CB -0.546 18.422 19.000 -0.052 0.000 0.818 226 A HN 0.631 nan 8.150 nan 0.000 0.443 227 E N -0.296 119.888 120.200 -0.028 0.000 2.077 227 E HA -0.090 4.263 4.350 0.004 0.000 0.193 227 E C 2.304 178.892 176.600 -0.021 0.000 0.989 227 E CA 0.890 57.278 56.400 -0.019 0.000 0.800 227 E CB -0.308 29.381 29.700 -0.018 0.000 0.746 227 E HN 0.617 nan 8.360 nan 0.000 0.452 228 A N 1.144 123.947 122.820 -0.028 0.000 1.940 228 A HA -0.173 4.150 4.320 0.004 0.000 0.219 228 A C 2.400 179.963 177.584 -0.034 0.000 1.176 228 A CA 1.755 53.772 52.037 -0.034 0.000 0.631 228 A CB -0.707 18.269 19.000 -0.041 0.000 0.814 228 A HN 0.258 nan 8.150 nan 0.000 0.446 229 V N -4.286 115.611 119.914 -0.028 0.000 3.649 229 V HA 0.558 4.681 4.120 0.004 0.000 0.275 229 V C 1.245 177.332 176.094 -0.012 0.000 1.281 229 V CA 0.930 63.217 62.300 -0.023 0.000 1.143 229 V CB -0.587 31.227 31.823 -0.015 0.000 0.892 229 V HN 1.410 nan 8.190 nan 0.000 0.441 230 G N -1.556 107.239 108.800 -0.009 0.000 2.229 230 G HA2 0.298 4.261 3.960 0.004 0.000 0.189 230 G HA3 0.298 4.261 3.960 0.004 0.000 0.189 230 G C 1.025 175.936 174.900 0.017 0.000 1.000 230 G CA -0.000 45.101 45.100 0.002 0.000 0.663 230 G HN 2.215 nan 8.290 nan 0.000 0.493 231 G N -1.184 107.624 108.800 0.013 0.000 2.781 231 G HA2 0.507 4.470 3.960 0.004 0.000 0.683 231 G HA3 0.507 4.470 3.960 0.004 0.000 0.683 231 G C 1.028 175.951 174.900 0.039 0.000 1.390 231 G CA 0.831 45.943 45.100 0.020 0.000 0.850 231 G HN 2.670 nan 8.290 nan 0.000 0.557 232 G N -2.282 106.526 108.800 0.014 0.000 2.301 232 G HA2 0.373 4.336 3.960 0.004 0.000 0.194 232 G HA3 0.373 4.336 3.960 0.004 0.000 0.194 232 G C -0.594 174.200 174.900 -0.176 0.000 1.266 232 G CA 0.429 45.541 45.100 0.020 0.000 1.210 232 G HN 2.072 nan 8.290 nan 0.000 0.524 233 V N 1.636 121.515 119.914 -0.057 0.000 2.326 233 V HA 0.660 4.783 4.120 0.004 0.000 0.281 233 V C 0.465 176.570 176.094 0.018 0.000 1.015 233 V CA 0.200 62.461 62.300 -0.065 0.000 0.823 233 V CB 0.510 32.340 31.823 0.012 0.000 1.009 233 V HN 1.754 nan 8.190 nan 0.000 0.436 234 V N 2.162 122.072 119.914 -0.007 0.000 3.159 234 V HA 1.025 5.148 4.120 0.004 0.000 0.308 234 V C -0.294 175.773 176.094 -0.045 0.000 1.190 234 V CA -1.039 61.258 62.300 -0.004 0.000 1.037 234 V CB 2.141 33.953 31.823 -0.018 0.000 1.060 234 V HN 0.909 nan 8.190 nan 0.000 0.437 235 A N 1.967 124.727 122.820 -0.100 0.000 2.271 235 A HA 0.813 5.135 4.320 0.004 0.000 0.317 235 A C -0.502 176.952 177.584 -0.217 0.000 1.245 235 A CA -0.622 51.263 52.037 -0.253 0.000 0.857 235 A CB 1.035 19.828 19.000 -0.345 0.000 1.175 235 A HN 1.368 nan 8.150 nan 0.000 0.512 236 V N 3.673 123.455 119.914 -0.220 0.000 2.383 236 V HA 0.242 4.365 4.120 0.004 0.000 0.275 236 V C -0.612 175.370 176.094 -0.185 0.000 1.036 236 V CA -0.643 61.556 62.300 -0.169 0.000 0.889 236 V CB 1.246 32.990 31.823 -0.130 0.000 0.985 236 V HN 0.812 nan 8.190 nan 0.000 0.459 237 D N 5.664 125.962 120.400 -0.170 0.000 2.274 237 D HA 0.572 5.215 4.640 0.004 0.000 0.239 237 D C -0.346 175.847 176.300 -0.178 0.000 1.104 237 D CA -0.009 53.899 54.000 -0.153 0.000 0.840 237 D CB 2.017 42.737 40.800 -0.133 0.000 1.100 237 D HN 0.318 nan 8.370 nan 0.000 0.477 238 L N 1.576 122.737 121.223 -0.103 0.000 2.333 238 L HA 0.533 4.875 4.340 0.004 0.000 0.269 238 L C -0.189 176.760 176.870 0.130 0.000 1.010 238 L CA -0.998 53.796 54.840 -0.077 0.000 0.818 238 L CB 1.797 43.839 42.059 -0.029 0.000 1.306 238 L HN 0.188 nan 8.230 nan 0.000 0.430 239 F N 0.406 120.351 119.950 -0.008 0.000 2.436 239 F HA 0.312 4.841 4.527 0.004 0.000 0.340 239 F C 0.383 176.183 175.800 0.001 0.000 1.113 239 F CA -0.833 57.163 58.000 -0.006 0.000 1.022 239 F CB 1.862 40.850 39.000 -0.020 0.000 1.128 239 F HN 0.484 nan 8.300 nan 0.000 0.466 240 E N 2.722 123.037 120.200 0.192 0.000 2.026 240 E HA 0.120 4.472 4.350 0.004 0.000 0.253 240 E C -0.332 176.306 176.600 0.062 0.000 1.056 240 E CA -0.465 56.002 56.400 0.111 0.000 0.927 240 E CB 0.829 30.590 29.700 0.102 0.000 1.172 240 E HN 0.557 nan 8.360 nan 0.000 0.445 241 S N 1.221 116.964 115.700 0.072 0.000 2.713 241 S HA 0.192 4.664 4.470 0.004 0.000 0.277 241 S C 1.076 175.686 174.600 0.018 0.000 1.168 241 S CA -0.686 57.531 58.200 0.028 0.000 0.994 241 S CB 1.270 64.501 63.200 0.052 0.000 1.054 241 S HN 0.397 nan 8.310 nan 0.000 0.555 242 E N 0.179 120.381 120.200 0.004 0.000 2.204 242 E HA -0.079 4.274 4.350 0.004 0.000 0.195 242 E C 1.754 178.360 176.600 0.011 0.000 0.990 242 E CA 0.764 57.167 56.400 0.005 0.000 0.821 242 E CB -0.112 29.588 29.700 0.001 0.000 0.750 242 E HN 0.509 nan 8.360 nan 0.000 0.477 243 R N 0.067 120.577 120.500 0.016 0.000 2.317 243 R HA 0.140 4.483 4.340 0.004 0.000 0.208 243 R C 0.711 177.023 176.300 0.020 0.000 0.914 243 R CA 0.376 56.485 56.100 0.015 0.000 1.060 243 R CB 0.835 31.144 30.300 0.014 0.000 1.015 243 R HN 0.132 nan 8.270 nan 0.000 0.498 244 G N 0.871 109.688 108.800 0.027 0.000 2.428 244 G HA2 -0.198 3.765 3.960 0.004 0.000 0.202 244 G HA3 -0.198 3.765 3.960 0.004 0.000 0.202 244 G C -0.844 174.083 174.900 0.046 0.000 1.247 244 G CA -1.036 44.082 45.100 0.031 0.000 1.020 244 G HN 0.048 nan 8.290 nan 0.000 0.529 245 L N 0.663 121.909 121.223 0.038 0.000 2.410 245 L HA 0.571 4.914 4.340 0.004 0.000 0.273 245 L C 0.307 177.197 176.870 0.033 0.000 1.152 245 L CA -0.136 54.730 54.840 0.043 0.000 0.855 245 L CB 0.469 42.542 42.059 0.023 0.000 1.129 245 L HN 0.421 nan 8.230 nan 0.000 0.463 246 L N 3.937 125.186 121.223 0.044 0.000 2.408 246 L HA 0.476 4.819 4.340 0.004 0.000 0.268 246 L C -0.522 176.292 176.870 -0.093 0.000 0.986 246 L CA -0.947 53.895 54.840 0.003 0.000 0.820 246 L CB 2.390 44.486 42.059 0.061 0.000 1.303 246 L HN 0.201 nan 8.230 nan 0.000 0.411 247 V N 2.251 122.098 119.914 -0.112 0.000 2.455 247 V HA 0.059 4.181 4.120 0.004 0.000 0.273 247 V C 0.674 176.613 176.094 -0.259 0.000 1.045 247 V CA -0.046 62.156 62.300 -0.163 0.000 0.976 247 V CB 1.031 32.791 31.823 -0.105 0.000 0.993 247 V HN 0.829 nan 8.190 nan 0.000 0.475 248 N N 4.541 122.985 118.700 -0.427 0.000 2.322 248 N HA 0.046 4.788 4.740 0.004 0.000 0.186 248 N C 0.407 175.770 175.510 -0.246 0.000 1.037 248 N CA 0.990 53.714 53.050 -0.544 0.000 0.869 248 N CB 0.588 38.423 38.487 -1.087 0.000 1.036 248 N HN 0.830 nan 8.380 nan 0.000 0.439 249 E N -1.236 118.840 120.200 -0.207 0.000 2.445 249 E HA 0.453 4.806 4.350 0.004 0.000 0.279 249 E C -1.605 174.925 176.600 -0.117 0.000 1.018 249 E CA -0.917 55.407 56.400 -0.126 0.000 0.816 249 E CB 2.704 32.340 29.700 -0.107 0.000 1.356 249 E HN -0.203 nan 8.360 nan 0.000 0.462 250 V N 2.005 121.866 119.914 -0.089 0.000 2.525 250 V HA 0.322 4.444 4.120 0.004 0.000 0.299 250 V C -0.938 175.113 176.094 -0.072 0.000 1.034 250 V CA -1.049 61.203 62.300 -0.081 0.000 0.863 250 V CB 1.661 33.450 31.823 -0.055 0.000 0.999 250 V HN 0.545 nan 8.190 nan 0.000 0.423 251 N N 3.698 122.338 118.700 -0.100 0.000 2.419 251 N HA 0.279 5.022 4.740 0.004 0.000 0.277 251 N C 0.861 176.302 175.510 -0.115 0.000 1.006 251 N CA -0.505 52.455 53.050 -0.150 0.000 0.923 251 N CB 1.340 39.726 38.487 -0.168 0.000 1.140 251 N HN 0.925 nan 8.380 nan 0.000 0.488 252 H N -0.315 118.756 119.070 0.001 0.000 2.529 252 H HA 0.080 4.638 4.556 0.004 0.000 0.277 252 H C -0.485 174.871 175.328 0.047 0.000 0.999 252 H CA 0.397 56.458 56.048 0.021 0.000 1.256 252 H CB 0.324 30.098 29.762 0.021 0.000 1.402 252 H HN 0.217 nan 8.280 nan 0.000 0.566 253 T N 3.895 118.358 114.554 -0.153 0.000 3.658 253 T HA 0.203 4.555 4.350 0.004 0.000 0.245 253 T C 0.398 175.095 174.700 -0.005 0.000 1.292 253 T CA -0.671 61.447 62.100 0.031 0.000 1.598 253 T CB 0.093 69.015 68.868 0.090 0.000 0.861 253 T HN 0.359 nan 8.240 nan 0.000 0.663 254 M N 0.467 120.102 119.600 0.059 0.000 2.240 254 M HA 0.215 4.698 4.480 0.004 0.000 0.346 254 M C -0.308 176.078 176.300 0.144 0.000 1.236 254 M CA 0.593 55.967 55.300 0.123 0.000 0.986 254 M CB 0.170 32.919 32.600 0.249 0.000 1.786 254 M HN 0.187 nan 8.290 nan 0.000 0.457 255 E N 3.486 123.726 120.200 0.065 0.000 2.231 255 E HA 0.454 4.807 4.350 0.004 0.000 0.277 255 E C -0.673 175.972 176.600 0.075 0.000 0.999 255 E CA -0.530 55.791 56.400 -0.132 0.000 0.827 255 E CB 0.800 30.441 29.700 -0.099 0.000 1.101 255 E HN 0.801 nan 8.360 nan 0.000 0.393 256 F N 0.152 120.148 119.950 0.076 0.000 2.993 256 F HA 0.241 4.771 4.527 0.006 0.000 0.338 256 F C 1.147 176.903 175.800 -0.074 0.000 1.199 256 F CA -0.835 57.150 58.000 -0.025 0.000 1.069 256 F CB -0.363 38.510 39.000 -0.211 0.000 1.294 256 F HN 0.279 nan 8.300 nan 0.000 0.513 257 K N 0.698 121.026 120.400 -0.120 0.000 2.074 257 K HA -0.184 4.139 4.320 0.004 0.000 0.209 257 K C 0.918 177.546 176.600 0.047 0.000 1.048 257 K CA 2.237 58.511 56.287 -0.021 0.000 0.926 257 K CB -0.458 31.978 32.500 -0.107 0.000 0.713 257 K HN 0.246 nan 8.250 nan 0.000 0.444 258 N N 0.495 119.222 118.700 0.045 0.000 2.376 258 N HA 0.008 4.750 4.740 0.004 0.000 0.177 258 N C 1.614 177.181 175.510 0.094 0.000 1.024 258 N CA 0.946 54.033 53.050 0.062 0.000 0.893 258 N CB 0.090 38.610 38.487 0.055 0.000 0.980 258 N HN 0.217 nan 8.380 nan 0.000 0.439 259 S N 0.598 116.347 115.700 0.081 0.000 2.447 259 S HA -0.023 4.449 4.470 0.004 0.000 0.233 259 S C 2.221 176.785 174.600 -0.059 0.000 1.006 259 S CA 0.358 58.569 58.200 0.018 0.000 0.957 259 S CB -0.044 63.098 63.200 -0.096 0.000 0.773 259 S HN 0.065 nan 8.310 nan 0.000 0.507 260 V N 1.786 121.680 119.914 -0.032 0.000 2.261 260 V HA -0.217 3.905 4.120 0.004 0.000 0.246 260 V C 2.439 178.527 176.094 -0.010 0.000 1.047 260 V CA 2.001 64.267 62.300 -0.057 0.000 1.015 260 V CB -0.740 31.076 31.823 -0.013 0.000 0.642 260 V HN 0.630 nan 8.190 nan 0.000 0.446 261 H N 0.259 119.313 119.070 -0.027 0.000 2.357 261 H HA -0.132 4.427 4.556 0.005 0.000 0.301 261 H C 2.280 177.603 175.328 -0.008 0.000 1.082 261 H CA 2.150 58.189 56.048 -0.015 0.000 1.342 261 H CB -0.149 29.611 29.762 -0.003 0.000 1.389 261 H HN 0.410 nan 8.280 nan 0.000 0.511 262 T N -0.110 114.518 114.554 0.123 0.000 2.708 262 T HA -0.148 4.205 4.350 0.004 0.000 0.266 262 T C 2.075 176.766 174.700 -0.016 0.000 1.037 262 T CA 2.527 64.678 62.100 0.084 0.000 1.146 262 T CB -0.509 68.434 68.868 0.127 0.000 0.865 262 T HN 0.675 nan 8.240 nan 0.000 0.435 263 T N -1.368 113.165 114.554 -0.035 0.000 3.035 263 T HA 0.339 4.692 4.350 0.004 0.000 0.259 263 T C 1.893 176.543 174.700 -0.083 0.000 1.078 263 T CA 1.008 63.077 62.100 -0.051 0.000 1.132 263 T CB -0.264 68.566 68.868 -0.064 0.000 0.900 263 T HN 0.558 nan 8.240 nan 0.000 0.480 264 G N 0.689 109.422 108.800 -0.113 0.000 2.148 264 G HA2 -0.207 3.756 3.960 0.004 0.000 0.254 264 G HA3 -0.207 3.756 3.960 0.004 0.000 0.254 264 G C 0.029 174.870 174.900 -0.099 0.000 0.981 264 G CA 0.094 45.124 45.100 -0.116 0.000 0.670 264 G HN 0.761 nan 8.290 nan 0.000 0.528 265 V N 0.566 120.411 119.914 -0.114 0.000 2.532 265 V HA 0.497 4.620 4.120 0.004 0.000 0.295 265 V C 0.405 176.403 176.094 -0.160 0.000 1.041 265 V CA -0.191 62.034 62.300 -0.125 0.000 0.926 265 V CB 1.874 33.620 31.823 -0.130 0.000 0.992 265 V HN 0.286 nan 8.190 nan 0.000 0.457 266 D N 3.337 123.649 120.400 -0.145 0.000 2.608 266 D HA 0.196 4.838 4.640 0.004 0.000 0.224 266 D C 1.115 177.270 176.300 -0.242 0.000 1.123 266 D CA 0.145 54.045 54.000 -0.167 0.000 1.030 266 D CB -0.096 40.633 40.800 -0.119 0.000 1.093 266 D HN 0.486 nan 8.370 nan 0.000 0.497 267 I N 2.176 122.532 120.570 -0.356 0.000 2.163 267 I HA -0.195 3.978 4.170 0.004 0.000 0.243 267 I C -0.610 175.142 176.117 -0.608 0.000 1.085 267 I CA 0.866 61.861 61.300 -0.509 0.000 1.347 267 I CB -1.088 36.467 38.000 -0.741 0.000 1.044 267 I HN 0.309 nan 8.210 nan 0.000 0.408 268 P HA -0.149 nan 4.420 nan 0.000 0.215 268 P C 1.645 178.777 177.300 -0.279 0.000 1.157 268 P CA 1.874 64.632 63.100 -0.571 0.000 0.868 268 P CB -0.258 31.228 31.700 -0.356 0.000 0.788 269 G N -0.024 108.649 108.800 -0.212 0.000 2.418 269 G HA2 -0.243 3.720 3.960 0.004 0.000 0.217 269 G HA3 -0.243 3.720 3.960 0.004 0.000 0.217 269 G C 1.530 176.376 174.900 -0.090 0.000 1.158 269 G CA 0.649 45.672 45.100 -0.128 0.000 0.771 269 G HN 0.191 nan 8.290 nan 0.000 0.545 270 E N 0.526 120.657 120.200 -0.114 0.000 2.077 270 E HA -0.070 4.283 4.350 0.004 0.000 0.193 270 E C 2.624 179.221 176.600 -0.005 0.000 0.989 270 E CA 0.501 56.867 56.400 -0.057 0.000 0.800 270 E CB -0.263 29.384 29.700 -0.089 0.000 0.746 270 E HN 0.529 nan 8.360 nan 0.000 0.452 271 I N 0.826 121.359 120.570 -0.061 0.000 2.179 271 I HA -0.288 3.884 4.170 0.004 0.000 0.242 271 I C 2.498 178.680 176.117 0.108 0.000 1.088 271 I CA 0.941 62.255 61.300 0.024 0.000 1.357 271 I CB -0.342 37.634 38.000 -0.041 0.000 1.051 271 I HN 0.052 nan 8.210 nan 0.000 0.409 272 L N 0.474 121.718 121.223 0.034 0.000 2.042 272 L HA -0.234 4.108 4.340 0.004 0.000 0.210 272 L C 2.555 179.495 176.870 0.117 0.000 1.076 272 L CA 1.607 56.475 54.840 0.047 0.000 0.749 272 L CB -0.578 41.451 42.059 -0.050 0.000 0.893 272 L HN 0.184 nan 8.230 nan 0.000 0.432 273 K N -1.063 119.403 120.400 0.110 0.000 2.097 273 K HA -0.219 4.103 4.320 0.004 0.000 0.205 273 K C 2.112 178.834 176.600 0.204 0.000 1.050 273 K CA 1.470 57.857 56.287 0.166 0.000 0.938 273 K CB -0.317 32.251 32.500 0.113 0.000 0.718 273 K HN 0.178 nan 8.250 nan 0.000 0.442 274 Y N 1.603 121.949 120.300 0.078 0.000 2.145 274 Y HA -0.230 4.322 4.550 0.004 0.000 0.286 274 Y C 2.227 178.184 175.900 0.095 0.000 1.145 274 Y CA 1.354 59.494 58.100 0.068 0.000 1.148 274 Y CB -0.502 37.983 38.460 0.043 0.000 0.981 274 Y HN 0.027 nan 8.280 nan 0.000 0.507 275 A N 0.887 123.759 122.820 0.085 0.000 1.865 275 A HA -0.274 4.048 4.320 0.004 0.000 0.217 275 A C 2.375 180.005 177.584 0.078 0.000 1.191 275 A CA 1.649 53.704 52.037 0.030 0.000 0.623 275 A CB -1.919 17.182 19.000 0.168 0.000 0.826 275 A HN 0.866 nan 8.150 nan 0.000 0.444 276 W N 1.601 122.869 121.300 -0.054 0.000 2.331 276 W HA -0.253 4.409 4.660 0.004 0.000 0.291 276 W C 2.446 178.922 176.519 -0.072 0.000 1.214 276 W CA 1.905 59.227 57.345 -0.039 0.000 1.228 276 W CB -0.005 29.450 29.460 -0.009 0.000 1.135 276 W HN 0.557 nan 8.180 nan 0.000 0.537 277 S N 0.192 115.845 115.700 -0.078 0.000 2.447 277 S HA -0.148 4.324 4.470 0.004 0.000 0.233 277 S C 1.613 176.054 174.600 -0.266 0.000 1.006 277 S CA 0.986 59.064 58.200 -0.203 0.000 0.957 277 S CB -0.789 62.336 63.200 -0.126 0.000 0.773 277 S HN 0.351 nan 8.310 nan 0.000 0.507 278 L N 1.312 122.365 121.223 -0.284 0.000 2.591 278 L HA 0.365 4.708 4.340 0.004 0.000 0.228 278 L C 1.406 178.152 176.870 -0.207 0.000 1.133 278 L CA -0.092 54.599 54.840 -0.248 0.000 0.880 278 L CB -0.720 41.177 42.059 -0.270 0.000 1.033 278 L HN 0.335 nan 8.230 nan 0.000 0.450 279 A N 0.742 123.401 122.820 -0.269 0.000 2.587 279 A HA 0.281 4.604 4.320 0.004 0.000 0.233 279 A C 0.624 178.061 177.584 -0.245 0.000 1.049 279 A CA 0.765 52.626 52.037 -0.294 0.000 0.754 279 A CB 0.067 18.677 19.000 -0.649 0.000 0.977 279 A HN 0.418 nan 8.150 nan 0.000 0.509 280 S N 0.000 115.601 115.700 -0.166 0.000 2.498 280 S HA 0.000 4.473 4.470 0.004 0.000 0.327 280 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 280 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517