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 3lp8_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMNVLVIGS GGREHSMLHH IRKSTLLNKL FIAPGREGMS GLADIIDIDI DATA SEQUENCE NSTIEVIQVC KKEKIELVVI GPETPLMNGL SDALTEEGIL VFGPSKAAAR DATA SEQUENCE LESSKGFTKE LCMRYGIPTA KYGYFVDTNS AYKFIDKHKL PLVVKADGLA DATA SEQUENCE QGKGTVICHT HEEAYNAVDA MLVHHKFGEA GCAIIIEEFL EGKEISFFTL DATA SEQUENCE VDGSNPVILG VAQDYKTIGD NNKGPNTGGM GSYSKPNIIT QEMEHIIIQK DATA SEQUENCE IIYPTIKAMF NMNIQFRGLL FAGIIIKKNE PKLLEYNVRF GDPETQSILP DATA SEQUENCE RLNSDFLKLL SLTAKGKLGN ESVELSKKAA LCVVVASRGY PGEYKKNSII DATA SEQUENCE NGIENIEKLP NVQLLHAGTR REGNNWVSDS GRVINVVAQG ENLASAKHQA DATA SEQUENCE YAALDLLDWP DGIYRYDIGS C 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 4.480 3.960 0.867 0.000 0.244 -1 G C 0.000 174.900 174.900 0.000 0.000 0.946 -1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 0 S N -0.270 115.433 115.700 0.005 0.000 2.603 0 S HA 0.312 5.302 4.470 0.867 0.000 0.232 0 S C 0.854 175.464 174.600 0.018 0.000 1.016 0 S CA -0.087 58.120 58.200 0.011 0.000 0.976 0 S CB 0.190 63.396 63.200 0.010 0.000 0.921 0 S HN 0.620 nan 8.310 nan 0.000 0.516 1 M N 3.477 123.086 119.600 0.015 0.000 2.105 1 M HA 0.350 5.350 4.480 0.867 0.000 0.350 1 M C -1.352 174.972 176.300 0.039 0.000 1.308 1 M CA -0.265 55.048 55.300 0.022 0.000 1.108 1 M CB 0.388 32.994 32.600 0.010 0.000 1.622 1 M HN 0.022 nan 8.290 nan 0.000 0.468 2 N N 4.121 122.862 118.700 0.067 0.000 2.455 2 N HA 0.449 5.708 4.740 0.867 0.000 0.280 2 N C -1.329 174.257 175.510 0.127 0.000 1.055 2 N CA -0.270 52.859 53.050 0.132 0.000 0.961 2 N CB 1.765 40.367 38.487 0.190 0.000 1.121 2 N HN 0.412 nan 8.380 nan 0.000 0.476 3 V N 2.407 122.419 119.914 0.163 0.000 2.656 3 V HA 0.415 5.055 4.120 0.867 0.000 0.307 3 V C -0.605 175.615 176.094 0.210 0.000 1.051 3 V CA -0.892 61.480 62.300 0.121 0.000 0.893 3 V CB 2.050 33.901 31.823 0.046 0.000 0.999 3 V HN 0.416 nan 8.190 nan 0.000 0.426 4 L N 6.136 127.444 121.223 0.141 0.000 2.316 4 L HA 0.679 5.539 4.340 0.867 0.000 0.280 4 L C -0.530 176.394 176.870 0.090 0.000 1.006 4 L CA -0.047 54.877 54.840 0.139 0.000 0.836 4 L CB 1.659 43.750 42.059 0.055 0.000 1.221 4 L HN 0.447 nan 8.230 nan 0.000 0.418 5 V N 6.096 126.066 119.914 0.093 0.000 2.465 5 V HA 0.420 5.060 4.120 0.867 0.000 0.279 5 V C 0.227 176.366 176.094 0.074 0.000 1.045 5 V CA -0.537 61.806 62.300 0.071 0.000 0.938 5 V CB 1.437 33.297 31.823 0.061 0.000 0.986 5 V HN 0.495 nan 8.190 nan 0.000 0.467 6 I N 4.376 124.991 120.570 0.075 0.000 2.321 6 I HA 0.806 5.496 4.170 0.867 0.000 0.291 6 I C 0.660 176.825 176.117 0.079 0.000 0.998 6 I CA 0.483 61.825 61.300 0.071 0.000 1.227 6 I CB 0.506 38.547 38.000 0.068 0.000 1.368 6 I HN 0.905 nan 8.210 nan 0.000 0.466 7 G N 4.546 113.389 108.800 0.071 0.000 2.346 7 G HA2 0.164 4.644 3.960 0.867 0.000 0.294 7 G HA3 0.164 4.644 3.960 0.867 0.000 0.294 7 G C -0.578 174.360 174.900 0.064 0.000 1.294 7 G CA 0.007 45.152 45.100 0.075 0.000 0.962 7 G HN 0.762 nan 8.290 nan 0.000 0.508 8 S N -1.448 114.291 115.700 0.066 0.000 3.041 8 S HA 0.608 5.598 4.470 0.867 0.000 0.244 8 S C 0.623 175.256 174.600 0.055 0.000 0.837 8 S CA 0.896 59.127 58.200 0.052 0.000 1.206 8 S CB 0.174 63.405 63.200 0.051 0.000 1.218 8 S HN 2.141 nan 8.310 nan 0.000 0.591 9 G N 0.439 109.281 108.800 0.068 0.000 3.016 9 G HA2 0.607 5.087 3.960 0.867 0.000 0.270 9 G HA3 0.607 5.087 3.960 0.867 0.000 0.270 9 G C 0.892 175.841 174.900 0.081 0.000 1.352 9 G CA -0.208 44.931 45.100 0.066 0.000 1.060 9 G HN 0.404 nan 8.290 nan 0.000 0.538 10 G N -0.696 108.140 108.800 0.060 0.000 2.422 10 G HA2 -0.206 4.274 3.960 0.867 0.000 0.218 10 G HA3 -0.206 4.274 3.960 0.867 0.000 0.218 10 G C 1.691 176.629 174.900 0.064 0.000 1.146 10 G CA 1.271 46.403 45.100 0.053 0.000 0.769 10 G HN 0.643 nan 8.290 nan 0.000 0.547 11 R N 0.594 121.140 120.500 0.076 0.000 2.096 11 R HA -0.132 4.727 4.340 0.867 0.000 0.240 11 R C 2.324 178.669 176.300 0.075 0.000 1.139 11 R CA 2.013 58.162 56.100 0.081 0.000 0.952 11 R CB -0.309 30.070 30.300 0.133 0.000 0.854 11 R HN 0.322 nan 8.270 nan 0.000 0.436 12 E N -0.733 119.524 120.200 0.096 0.000 2.106 12 E HA -0.167 4.703 4.350 0.867 0.000 0.192 12 E C 1.817 178.501 176.600 0.140 0.000 0.984 12 E CA 1.490 57.947 56.400 0.095 0.000 0.806 12 E CB -0.313 29.438 29.700 0.085 0.000 0.750 12 E HN 0.587 nan 8.360 nan 0.000 0.458 13 H N -0.649 118.437 119.070 0.027 0.000 2.353 13 H HA -0.086 4.990 4.556 0.866 0.000 0.300 13 H C 2.183 177.532 175.328 0.034 0.000 1.090 13 H CA 1.210 57.271 56.048 0.023 0.000 1.327 13 H CB 0.199 29.963 29.762 0.003 0.000 1.383 13 H HN 0.146 nan 8.280 nan 0.000 0.508 14 S N -0.068 115.702 115.700 0.117 0.000 2.368 14 S HA -0.192 4.798 4.470 0.867 0.000 0.225 14 S C 2.209 176.928 174.600 0.197 0.000 1.030 14 S CA 1.494 59.744 58.200 0.083 0.000 0.999 14 S CB -0.173 63.038 63.200 0.019 0.000 0.844 14 S HN 0.423 nan 8.310 nan 0.000 0.459 15 M N 0.715 120.387 119.600 0.119 0.000 2.080 15 M HA -0.114 4.886 4.480 0.867 0.000 0.260 15 M C 2.130 178.565 176.300 0.225 0.000 1.068 15 M CA 1.578 56.981 55.300 0.171 0.000 1.109 15 M CB -0.630 32.033 32.600 0.105 0.000 1.342 15 M HN 0.342 nan 8.290 nan 0.000 0.405 16 L N -1.193 120.132 121.223 0.170 0.000 1.990 16 L HA -0.292 4.568 4.340 0.867 0.000 0.213 16 L C 2.600 179.538 176.870 0.113 0.000 1.072 16 L CA 1.839 56.758 54.840 0.131 0.000 0.755 16 L CB -1.106 41.026 42.059 0.123 0.000 0.889 16 L HN 0.364 nan 8.230 nan 0.000 0.432 17 H N -0.513 118.572 119.070 0.025 0.000 2.319 17 H HA -0.229 4.847 4.556 0.866 0.000 0.297 17 H C 2.215 177.415 175.328 -0.214 0.000 1.097 17 H CA 2.414 58.379 56.048 -0.138 0.000 1.285 17 H CB -0.023 29.567 29.762 -0.287 0.000 1.368 17 H HN 0.396 nan 8.280 nan 0.000 0.495 18 H N -1.146 117.934 119.070 0.017 0.000 2.448 18 H HA 0.101 5.179 4.556 0.869 0.000 0.292 18 H C 2.358 177.746 175.328 0.099 0.000 1.035 18 H CA 1.039 57.074 56.048 -0.022 0.000 1.349 18 H CB 0.147 29.822 29.762 -0.144 0.000 1.425 18 H HN 0.324 nan 8.280 nan 0.000 0.539 19 I N 0.412 121.149 120.570 0.278 0.000 2.286 19 I HA -0.243 4.447 4.170 0.867 0.000 0.248 19 I C 2.387 178.522 176.117 0.030 0.000 1.115 19 I CA 1.016 62.406 61.300 0.151 0.000 1.392 19 I CB -0.065 37.981 38.000 0.077 0.000 1.065 19 I HN 0.104 nan 8.210 nan 0.000 0.418 20 R N 1.675 122.159 120.500 -0.027 0.000 2.193 20 R HA -0.144 4.715 4.340 0.867 0.000 0.229 20 R C 1.885 178.128 176.300 -0.095 0.000 1.110 20 R CA 1.381 57.432 56.100 -0.081 0.000 0.988 20 R CB -0.214 30.010 30.300 -0.126 0.000 0.871 20 R HN 0.267 nan 8.270 nan 0.000 0.458 21 K N -0.511 119.831 120.400 -0.097 0.000 2.439 21 K HA 0.040 4.880 4.320 0.867 0.000 0.197 21 K C 0.396 176.981 176.600 -0.024 0.000 1.041 21 K CA 0.400 56.643 56.287 -0.074 0.000 0.970 21 K CB 0.134 32.593 32.500 -0.069 0.000 0.773 21 K HN -0.008 nan 8.250 nan 0.000 0.479 22 S N 0.909 116.605 115.700 -0.006 0.000 2.528 22 S HA 0.007 4.997 4.470 0.867 0.000 0.277 22 S C 1.278 175.872 174.600 -0.010 0.000 1.297 22 S CA -0.534 57.667 58.200 0.003 0.000 1.052 22 S CB 0.979 64.183 63.200 0.006 0.000 0.917 22 S HN 0.391 nan 8.310 nan 0.000 0.492 23 T N 3.582 118.132 114.554 -0.006 0.000 3.051 23 T HA -0.000 4.870 4.350 0.867 0.000 0.269 23 T C 1.490 176.186 174.700 -0.007 0.000 1.127 23 T CA 0.778 62.873 62.100 -0.008 0.000 1.107 23 T CB -0.385 68.481 68.868 -0.004 0.000 0.898 23 T HN 0.615 nan 8.240 nan 0.000 0.517 24 L N -0.359 120.860 121.223 -0.006 0.000 2.492 24 L HA 0.351 5.210 4.340 0.867 0.000 0.223 24 L C 0.921 177.787 176.870 -0.007 0.000 1.132 24 L CA -0.200 54.637 54.840 -0.005 0.000 0.850 24 L CB -0.342 41.714 42.059 -0.006 0.000 0.966 24 L HN 0.279 nan 8.230 nan 0.000 0.454 25 L N 0.237 121.452 121.223 -0.013 0.000 2.349 25 L HA 0.170 5.029 4.340 0.867 0.000 0.275 25 L C 0.579 177.439 176.870 -0.017 0.000 1.115 25 L CA 0.377 55.207 54.840 -0.016 0.000 0.820 25 L CB 0.802 42.845 42.059 -0.027 0.000 1.135 25 L HN -0.056 nan 8.230 nan 0.000 0.445 26 N N 3.527 122.222 118.700 -0.009 0.000 2.476 26 N HA 0.273 5.532 4.740 0.867 0.000 0.234 26 N C -0.291 175.195 175.510 -0.040 0.000 1.035 26 N CA 1.119 54.162 53.050 -0.011 0.000 1.194 26 N CB 0.104 38.598 38.487 0.013 0.000 1.542 26 N HN 0.541 nan 8.380 nan 0.000 0.628 27 K N 0.263 120.645 120.400 -0.030 0.000 2.164 27 K HA 0.669 5.509 4.320 0.867 0.000 0.258 27 K C -1.232 175.232 176.600 -0.226 0.000 0.951 27 K CA -0.593 55.599 56.287 -0.157 0.000 0.844 27 K CB 0.873 33.319 32.500 -0.090 0.000 1.099 27 K HN 0.378 nan 8.250 nan 0.000 0.435 28 L N 2.274 123.224 121.223 -0.456 0.000 2.356 28 L HA 0.846 5.706 4.340 0.867 0.000 0.277 28 L C -1.607 174.934 176.870 -0.549 0.000 0.996 28 L CA -0.935 53.715 54.840 -0.316 0.000 0.822 28 L CB 1.016 42.978 42.059 -0.161 0.000 1.256 28 L HN 0.714 nan 8.230 nan 0.000 0.413 29 F N 5.097 125.042 119.950 -0.007 0.000 2.577 29 F HA 0.664 5.710 4.527 0.866 0.000 0.318 29 F C -0.362 175.436 175.800 -0.005 0.000 1.065 29 F CA -0.681 57.315 58.000 -0.007 0.000 0.929 29 F CB 2.015 41.012 39.000 -0.005 0.000 1.237 29 F HN 0.310 nan 8.300 nan 0.000 0.468 30 I N 1.513 122.193 120.570 0.183 0.000 2.619 30 I HA 0.802 5.492 4.170 0.867 0.000 0.292 30 I C -1.539 174.632 176.117 0.090 0.000 1.100 30 I CA -0.536 60.828 61.300 0.106 0.000 1.043 30 I CB 1.586 39.616 38.000 0.051 0.000 1.239 30 I HN 0.710 nan 8.210 nan 0.000 0.420 31 A N 8.203 131.065 122.820 0.070 0.000 2.343 31 A HA 0.749 5.589 4.320 0.867 0.000 0.308 31 A C -2.512 175.101 177.584 0.047 0.000 1.092 31 A CA -1.346 50.722 52.037 0.051 0.000 0.751 31 A CB 1.177 20.199 19.000 0.037 0.000 1.203 31 A HN 0.544 nan 8.150 nan 0.000 0.452 32 P HA 0.154 nan 4.420 nan 0.000 0.240 32 P C 1.058 178.377 177.300 0.033 0.000 1.190 32 P CA 1.302 64.425 63.100 0.038 0.000 0.781 32 P CB 0.226 31.948 31.700 0.037 0.000 0.931 33 G N 0.886 109.705 108.800 0.030 0.000 2.601 33 G HA2 -0.252 4.228 3.960 0.867 0.000 0.261 33 G HA3 -0.252 4.228 3.960 0.867 0.000 0.261 33 G C -0.540 174.360 174.900 0.000 0.000 1.289 33 G CA -0.300 44.804 45.100 0.007 0.000 0.920 33 G HN 0.428 nan 8.290 nan 0.000 0.571 34 R N -1.076 119.405 120.500 -0.033 0.000 2.710 34 R HA 0.372 5.232 4.340 0.867 0.000 0.270 34 R C 0.902 177.168 176.300 -0.056 0.000 1.021 34 R CA -0.302 55.783 56.100 -0.024 0.000 0.889 34 R CB 1.648 31.936 30.300 -0.019 0.000 1.243 34 R HN 0.707 nan 8.270 nan 0.000 0.464 35 E N 1.011 121.208 120.200 -0.005 0.000 2.077 35 E HA -0.141 4.729 4.350 0.867 0.000 0.193 35 E C 1.606 178.178 176.600 -0.047 0.000 0.989 35 E CA 1.749 58.153 56.400 0.007 0.000 0.800 35 E CB -0.122 29.614 29.700 0.060 0.000 0.746 35 E HN 0.838 nan 8.360 nan 0.000 0.452 36 G N 0.461 109.141 108.800 -0.200 0.000 2.501 36 G HA2 -0.230 4.250 3.960 0.867 0.000 0.220 36 G HA3 -0.230 4.250 3.960 0.867 0.000 0.220 36 G C 1.310 175.928 174.900 -0.470 0.000 1.114 36 G CA 0.719 45.368 45.100 -0.752 0.000 0.757 36 G HN 0.246 nan 8.290 nan 0.000 0.559 37 M N 1.311 120.675 119.600 -0.393 0.000 2.428 37 M HA 0.090 5.090 4.480 0.867 0.000 0.239 37 M C 2.451 178.628 176.300 -0.206 0.000 1.121 37 M CA 0.655 55.673 55.300 -0.471 0.000 1.019 37 M CB 0.418 32.716 32.600 -0.504 0.000 1.485 37 M HN 0.269 nan 8.290 nan 0.000 0.484 38 S N 0.428 116.051 115.700 -0.128 0.000 2.474 38 S HA -0.055 4.935 4.470 0.867 0.000 0.235 38 S C 1.934 176.504 174.600 -0.051 0.000 0.997 38 S CA 1.050 59.207 58.200 -0.071 0.000 0.949 38 S CB -0.979 62.195 63.200 -0.043 0.000 0.766 38 S HN 0.567 nan 8.310 nan 0.000 0.517 39 G N 1.579 110.359 108.800 -0.035 0.000 2.448 39 G HA2 -0.003 4.477 3.960 0.867 0.000 0.219 39 G HA3 -0.003 4.477 3.960 0.867 0.000 0.219 39 G C 1.328 176.217 174.900 -0.019 0.000 1.127 39 G CA 0.838 45.932 45.100 -0.010 0.000 0.766 39 G HN 0.564 nan 8.290 nan 0.000 0.552 40 L N -0.680 120.528 121.223 -0.024 0.000 2.463 40 L HA 0.532 5.392 4.340 0.867 0.000 0.219 40 L C 0.970 177.797 176.870 -0.071 0.000 1.088 40 L CA 0.370 55.196 54.840 -0.024 0.000 0.849 40 L CB 0.201 42.278 42.059 0.030 0.000 1.012 40 L HN 0.287 nan 8.230 nan 0.000 0.468 41 A N -1.155 121.611 122.820 -0.089 0.000 2.605 41 A HA 0.449 5.289 4.320 0.867 0.000 0.294 41 A C -1.706 175.810 177.584 -0.113 0.000 1.062 41 A CA -0.756 51.203 52.037 -0.130 0.000 0.682 41 A CB 0.901 19.850 19.000 -0.086 0.000 1.278 41 A HN -0.092 nan 8.150 nan 0.000 0.410 42 D N 1.712 122.013 120.400 -0.164 0.000 2.383 42 D HA 0.362 5.522 4.640 0.867 0.000 0.252 42 D C 0.149 176.495 176.300 0.076 0.000 1.166 42 D CA 0.271 54.252 54.000 -0.032 0.000 0.879 42 D CB 0.603 41.411 40.800 0.013 0.000 1.164 42 D HN 0.303 nan 8.370 nan 0.000 0.462 43 I N 3.756 124.357 120.570 0.052 0.000 2.416 43 I HA 0.135 4.825 4.170 0.867 0.000 0.288 43 I C 0.266 176.430 176.117 0.078 0.000 1.051 43 I CA -0.436 60.896 61.300 0.053 0.000 1.375 43 I CB 0.323 38.333 38.000 0.017 0.000 1.407 43 I HN 0.136 nan 8.210 nan 0.000 0.516 44 I N 5.397 126.016 120.570 0.081 0.000 2.355 44 I HA 0.185 4.875 4.170 0.867 0.000 0.288 44 I C 0.158 176.296 176.117 0.035 0.000 0.999 44 I CA -0.678 60.657 61.300 0.059 0.000 1.163 44 I CB 1.185 39.213 38.000 0.046 0.000 1.316 44 I HN 0.410 nan 8.210 nan 0.000 0.454 45 D N 8.299 128.715 120.400 0.026 0.000 2.453 45 D HA 0.462 5.622 4.640 0.867 0.000 0.223 45 D C -0.337 175.972 176.300 0.015 0.000 1.183 45 D CA -0.010 54.003 54.000 0.021 0.000 0.933 45 D CB 0.077 40.888 40.800 0.018 0.000 1.038 45 D HN 0.503 nan 8.370 nan 0.000 0.513 46 I N -1.055 119.525 120.570 0.017 0.000 3.074 46 I HA 0.505 5.195 4.170 0.867 0.000 0.310 46 I C -0.570 175.558 176.117 0.018 0.000 1.153 46 I CA -1.229 60.078 61.300 0.012 0.000 0.993 46 I CB 2.055 40.057 38.000 0.003 0.000 1.237 46 I HN -0.170 nan 8.210 nan 0.000 0.443 47 D N 3.313 123.723 120.400 0.017 0.000 2.352 47 D HA 0.271 5.431 4.640 0.867 0.000 0.245 47 D C 1.006 177.318 176.300 0.020 0.000 1.224 47 D CA -0.386 53.627 54.000 0.021 0.000 0.879 47 D CB 0.971 41.783 40.800 0.020 0.000 1.057 47 D HN 0.643 nan 8.370 nan 0.000 0.491 48 I N 0.969 121.555 120.570 0.027 0.000 3.001 48 I HA -0.036 4.654 4.170 0.867 0.000 0.268 48 I C 0.901 177.033 176.117 0.026 0.000 1.267 48 I CA 0.208 61.524 61.300 0.026 0.000 1.472 48 I CB -0.165 37.856 38.000 0.035 0.000 1.089 48 I HN 0.052 nan 8.210 nan 0.000 0.468 49 N N 1.223 119.939 118.700 0.027 0.000 2.515 49 N HA -0.047 5.213 4.740 0.867 0.000 0.185 49 N C 0.734 176.254 175.510 0.017 0.000 1.109 49 N CA 0.555 53.620 53.050 0.025 0.000 0.903 49 N CB 0.049 38.554 38.487 0.029 0.000 0.969 49 N HN 0.352 nan 8.380 nan 0.000 0.450 50 S N 0.190 115.898 115.700 0.014 0.000 2.415 50 S HA 0.182 5.172 4.470 0.867 0.000 0.313 50 S C 1.196 175.798 174.600 0.003 0.000 1.067 50 S CA -0.515 57.690 58.200 0.008 0.000 1.099 50 S CB 0.274 63.478 63.200 0.006 0.000 0.991 50 S HN 0.077 nan 8.310 nan 0.000 0.491 51 T N 5.921 120.476 114.554 0.001 0.000 2.649 51 T HA -0.182 4.688 4.350 0.867 0.000 0.268 51 T C 1.641 176.336 174.700 -0.008 0.000 1.036 51 T CA 2.199 64.297 62.100 -0.004 0.000 1.157 51 T CB -0.387 68.477 68.868 -0.007 0.000 0.861 51 T HN 0.727 nan 8.240 nan 0.000 0.445 52 I N 0.601 121.166 120.570 -0.007 0.000 2.226 52 I HA -0.177 4.513 4.170 0.867 0.000 0.245 52 I C 2.618 178.727 176.117 -0.013 0.000 1.100 52 I CA 1.474 62.767 61.300 -0.010 0.000 1.374 52 I CB -0.408 37.588 38.000 -0.008 0.000 1.057 52 I HN 0.359 nan 8.210 nan 0.000 0.413 53 E N 0.261 120.455 120.200 -0.010 0.000 2.110 53 E HA -0.171 4.699 4.350 0.867 0.000 0.193 53 E C 2.338 178.927 176.600 -0.020 0.000 0.988 53 E CA 1.298 57.691 56.400 -0.013 0.000 0.804 53 E CB -0.061 29.635 29.700 -0.006 0.000 0.745 53 E HN 0.316 nan 8.360 nan 0.000 0.458 54 V N 1.608 121.513 119.914 -0.015 0.000 2.295 54 V HA -0.264 4.376 4.120 0.867 0.000 0.246 54 V C 2.277 178.352 176.094 -0.032 0.000 1.049 54 V CA 1.553 63.840 62.300 -0.020 0.000 1.024 54 V CB -0.417 31.401 31.823 -0.008 0.000 0.648 54 V HN 0.270 nan 8.190 nan 0.000 0.447 55 I N -0.282 120.272 120.570 -0.027 0.000 2.264 55 I HA -0.337 4.353 4.170 0.867 0.000 0.248 55 I C 2.696 178.789 176.117 -0.040 0.000 1.111 55 I CA 1.667 62.949 61.300 -0.031 0.000 1.382 55 I CB -0.404 37.581 38.000 -0.024 0.000 1.060 55 I HN 0.406 nan 8.210 nan 0.000 0.418 56 Q N -0.009 119.769 119.800 -0.038 0.000 2.084 56 Q HA -0.159 4.701 4.340 0.867 0.000 0.202 56 Q C 2.432 178.394 176.000 -0.064 0.000 0.978 56 Q CA 1.447 57.224 55.803 -0.043 0.000 0.844 56 Q CB -0.163 28.555 28.738 -0.033 0.000 0.898 56 Q HN 0.367 nan 8.270 nan 0.000 0.426 57 V N 0.237 120.106 119.914 -0.075 0.000 2.332 57 V HA -0.332 4.308 4.120 0.867 0.000 0.248 57 V C 2.296 178.295 176.094 -0.158 0.000 1.055 57 V CA 1.559 63.785 62.300 -0.122 0.000 1.038 57 V CB -0.525 31.227 31.823 -0.119 0.000 0.651 57 V HN 0.537 nan 8.190 nan 0.000 0.450 58 C N -0.344 118.887 119.300 -0.115 0.000 2.425 58 C HA -0.107 4.873 4.460 0.867 0.000 0.277 58 C C 2.776 177.710 174.990 -0.093 0.000 1.280 58 C CA 0.606 59.560 59.018 -0.107 0.000 1.744 58 C CB -0.927 26.774 27.740 -0.064 0.000 1.989 58 C HN 0.503 nan 8.230 nan 0.000 0.491 59 K N 1.491 121.847 120.400 -0.073 0.000 2.007 59 K HA -0.067 4.773 4.320 0.867 0.000 0.206 59 K C 2.498 179.059 176.600 -0.066 0.000 1.047 59 K CA 1.936 58.189 56.287 -0.057 0.000 0.937 59 K CB -0.897 31.577 32.500 -0.042 0.000 0.718 59 K HN 0.552 nan 8.250 nan 0.000 0.438 60 K N 1.961 122.313 120.400 -0.080 0.000 2.020 60 K HA -0.169 4.671 4.320 0.867 0.000 0.212 60 K C 1.802 178.340 176.600 -0.104 0.000 1.050 60 K CA 1.812 58.050 56.287 -0.082 0.000 0.929 60 K CB -0.522 31.926 32.500 -0.087 0.000 0.714 60 K HN 0.194 nan 8.250 nan 0.000 0.443 61 E N -1.010 119.080 120.200 -0.182 0.000 2.465 61 E HA 0.139 5.009 4.350 0.867 0.000 0.191 61 E C 0.489 177.013 176.600 -0.128 0.000 1.053 61 E CA 0.820 57.075 56.400 -0.240 0.000 0.869 61 E CB 0.003 29.296 29.700 -0.679 0.000 0.977 61 E HN 0.633 nan 8.360 nan 0.000 0.483 62 K N 1.230 121.581 120.400 -0.082 0.000 3.393 62 K HA -0.175 4.665 4.320 0.867 0.000 0.272 62 K C 0.173 176.761 176.600 -0.020 0.000 1.004 62 K CA 0.838 57.105 56.287 -0.033 0.000 0.764 62 K CB -2.849 29.651 32.500 -0.000 0.000 1.373 62 K HN 0.095 nan 8.250 nan 0.000 0.458 63 I N 1.296 121.835 120.570 -0.051 0.000 2.441 63 I HA 0.194 4.884 4.170 0.867 0.000 0.287 63 I C 1.562 177.679 176.117 -0.000 0.000 1.049 63 I CA 0.082 61.369 61.300 -0.022 0.000 1.381 63 I CB 1.549 39.513 38.000 -0.060 0.000 1.409 63 I HN 0.680 nan 8.210 nan 0.000 0.523 64 E N 4.909 125.122 120.200 0.021 0.000 2.340 64 E HA 0.063 4.933 4.350 0.867 0.000 0.198 64 E C -0.516 176.095 176.600 0.018 0.000 0.961 64 E CA 0.141 56.551 56.400 0.016 0.000 0.905 64 E CB 0.767 30.479 29.700 0.020 0.000 0.884 64 E HN 0.424 nan 8.360 nan 0.000 0.491 65 L N 1.251 122.490 121.223 0.026 0.000 2.438 65 L HA 0.369 5.229 4.340 0.867 0.000 0.270 65 L C -1.402 175.491 176.870 0.038 0.000 0.972 65 L CA -0.781 54.078 54.840 0.030 0.000 0.831 65 L CB 2.050 44.123 42.059 0.022 0.000 1.273 65 L HN -0.290 nan 8.230 nan 0.000 0.405 66 V N 5.443 125.385 119.914 0.046 0.000 2.427 66 V HA 0.541 5.181 4.120 0.867 0.000 0.286 66 V C -0.427 175.724 176.094 0.094 0.000 1.034 66 V CA -0.657 61.676 62.300 0.055 0.000 0.893 66 V CB 1.697 33.543 31.823 0.038 0.000 0.982 66 V HN 0.508 nan 8.190 nan 0.000 0.452 67 V N 6.542 126.510 119.914 0.089 0.000 2.326 67 V HA 0.452 5.092 4.120 0.867 0.000 0.281 67 V C -0.104 176.077 176.094 0.146 0.000 1.015 67 V CA -0.343 62.032 62.300 0.124 0.000 0.823 67 V CB 1.336 33.151 31.823 -0.013 0.000 1.009 67 V HN 0.677 nan 8.190 nan 0.000 0.436 68 I N 4.028 124.725 120.570 0.211 0.000 2.312 68 I HA 0.355 5.045 4.170 0.867 0.000 0.291 68 I C 1.546 177.795 176.117 0.219 0.000 1.031 68 I CA 0.171 61.572 61.300 0.169 0.000 1.293 68 I CB 1.461 39.535 38.000 0.124 0.000 1.403 68 I HN 0.683 nan 8.210 nan 0.000 0.484 69 G N 8.120 117.024 108.800 0.174 0.000 2.456 69 G HA2 0.049 4.528 3.960 0.867 0.000 0.213 69 G HA3 0.049 4.528 3.960 0.867 0.000 0.213 69 G C -1.980 173.042 174.900 0.203 0.000 1.215 69 G CA 0.509 45.726 45.100 0.196 0.000 0.805 69 G HN 0.404 nan 8.290 nan 0.000 0.537 70 P HA 0.230 nan 4.420 nan 0.000 0.283 70 P C 0.265 177.636 177.300 0.119 0.000 1.278 70 P CA -0.360 62.825 63.100 0.141 0.000 0.834 70 P CB 1.733 33.504 31.700 0.118 0.000 1.150 71 E N -0.014 120.251 120.200 0.108 0.000 2.112 71 E HA -0.078 4.792 4.350 0.867 0.000 0.190 71 E C 1.201 177.836 176.600 0.058 0.000 0.979 71 E CA 1.563 58.011 56.400 0.081 0.000 0.814 71 E CB -1.692 28.054 29.700 0.076 0.000 0.762 71 E HN 0.271 nan 8.360 nan 0.000 0.460 72 T N 2.281 116.873 114.554 0.063 0.000 2.684 72 T HA -0.072 4.798 4.350 0.867 0.000 0.267 72 T C -0.878 173.844 174.700 0.037 0.000 1.036 72 T CA 1.965 64.094 62.100 0.050 0.000 1.148 72 T CB -1.083 67.820 68.868 0.058 0.000 0.863 72 T HN 0.230 nan 8.240 nan 0.000 0.436 73 P HA 0.072 nan 4.420 nan 0.000 0.220 73 P C 1.430 178.738 177.300 0.012 0.000 1.148 73 P CA 0.701 63.818 63.100 0.028 0.000 0.803 73 P CB -0.224 31.498 31.700 0.037 0.000 0.782 74 L N -1.445 119.786 121.223 0.014 0.000 2.027 74 L HA -0.129 4.731 4.340 0.867 0.000 0.206 74 L C 2.598 179.452 176.870 -0.027 0.000 1.074 74 L CA 1.344 56.176 54.840 -0.013 0.000 0.745 74 L CB -0.891 41.163 42.059 -0.008 0.000 0.898 74 L HN 0.023 nan 8.230 nan 0.000 0.433 75 M N 0.200 119.792 119.600 -0.014 0.000 2.159 75 M HA -0.175 4.825 4.480 0.867 0.000 0.263 75 M C 1.316 177.605 176.300 -0.019 0.000 1.063 75 M CA 1.765 57.052 55.300 -0.022 0.000 1.110 75 M CB -0.641 31.956 32.600 -0.005 0.000 1.374 75 M HN 0.284 nan 8.290 nan 0.000 0.411 76 N N 0.693 119.389 118.700 -0.007 0.000 2.449 76 N HA 0.086 5.346 4.740 0.867 0.000 0.191 76 N C 0.935 176.436 175.510 -0.015 0.000 1.161 76 N CA 0.971 54.018 53.050 -0.005 0.000 0.863 76 N CB -0.127 38.364 38.487 0.006 0.000 0.980 76 N HN 0.625 nan 8.380 nan 0.000 0.458 77 G N 1.042 109.826 108.800 -0.027 0.000 2.160 77 G HA2 -0.279 4.201 3.960 0.867 0.000 0.244 77 G HA3 -0.279 4.201 3.960 0.867 0.000 0.244 77 G C 0.838 175.719 174.900 -0.031 0.000 1.022 77 G CA 0.405 45.483 45.100 -0.036 0.000 0.741 77 G HN 0.362 nan 8.290 nan 0.000 0.508 78 L N 1.015 122.225 121.223 -0.022 0.000 2.083 78 L HA 0.090 4.950 4.340 0.867 0.000 0.209 78 L C 2.674 179.528 176.870 -0.026 0.000 1.083 78 L CA 3.193 58.023 54.840 -0.016 0.000 0.752 78 L CB -0.773 41.285 42.059 -0.002 0.000 0.899 78 L HN 0.456 nan 8.230 nan 0.000 0.433 79 S N -0.855 114.821 115.700 -0.041 0.000 2.356 79 S HA -0.194 4.796 4.470 0.867 0.000 0.223 79 S C 1.719 176.283 174.600 -0.060 0.000 1.032 79 S CA 1.478 59.643 58.200 -0.058 0.000 1.005 79 S CB -0.434 62.708 63.200 -0.096 0.000 0.867 79 S HN 0.606 nan 8.310 nan 0.000 0.449 80 D N 1.434 121.797 120.400 -0.062 0.000 2.117 80 D HA -0.040 5.120 4.640 0.867 0.000 0.197 80 D C 2.213 178.488 176.300 -0.042 0.000 0.987 80 D CA 1.332 55.298 54.000 -0.056 0.000 0.829 80 D CB -0.636 40.131 40.800 -0.055 0.000 0.961 80 D HN 0.508 nan 8.370 nan 0.000 0.460 81 A N 0.710 123.509 122.820 -0.034 0.000 1.933 81 A HA -0.108 4.732 4.320 0.867 0.000 0.218 81 A C 2.426 179.994 177.584 -0.026 0.000 1.175 81 A CA 0.834 52.855 52.037 -0.026 0.000 0.628 81 A CB -0.714 18.273 19.000 -0.021 0.000 0.814 81 A HN 0.181 nan 8.150 nan 0.000 0.444 82 L N -0.922 120.285 121.223 -0.026 0.000 2.027 82 L HA -0.152 4.708 4.340 0.867 0.000 0.206 82 L C 2.820 179.675 176.870 -0.026 0.000 1.074 82 L CA 1.773 56.599 54.840 -0.024 0.000 0.745 82 L CB -0.893 41.154 42.059 -0.020 0.000 0.898 82 L HN 0.330 nan 8.230 nan 0.000 0.433 83 T N -0.982 113.552 114.554 -0.033 0.000 2.720 83 T HA -0.172 4.698 4.350 0.867 0.000 0.268 83 T C 1.765 176.446 174.700 -0.031 0.000 1.037 83 T CA 1.120 63.199 62.100 -0.035 0.000 1.144 83 T CB -0.162 68.677 68.868 -0.048 0.000 0.864 83 T HN 0.263 nan 8.240 nan 0.000 0.444 84 E N 1.073 121.254 120.200 -0.031 0.000 2.209 84 E HA -0.113 4.757 4.350 0.867 0.000 0.196 84 E C 1.961 178.548 176.600 -0.022 0.000 0.993 84 E CA 0.830 57.215 56.400 -0.026 0.000 0.819 84 E CB -0.106 29.579 29.700 -0.026 0.000 0.745 84 E HN 0.523 nan 8.360 nan 0.000 0.477 85 E N -0.548 119.639 120.200 -0.022 0.000 2.479 85 E HA 0.063 4.933 4.350 0.867 0.000 0.193 85 E C 0.806 177.396 176.600 -0.018 0.000 1.049 85 E CA 0.454 56.843 56.400 -0.019 0.000 0.870 85 E CB 0.488 30.176 29.700 -0.020 0.000 0.944 85 E HN 0.317 nan 8.360 nan 0.000 0.492 86 G N 2.002 110.792 108.800 -0.018 0.000 2.182 86 G HA2 -0.276 4.204 3.960 0.867 0.000 0.248 86 G HA3 -0.276 4.204 3.960 0.867 0.000 0.248 86 G C 0.171 175.063 174.900 -0.013 0.000 1.042 86 G CA 0.139 45.230 45.100 -0.015 0.000 0.775 86 G HN 0.234 nan 8.290 nan 0.000 0.501 87 I N 0.214 120.775 120.570 -0.015 0.000 2.339 87 I HA 0.361 5.051 4.170 0.867 0.000 0.290 87 I C 0.633 176.745 176.117 -0.008 0.000 0.994 87 I CA -1.245 60.048 61.300 -0.011 0.000 1.191 87 I CB 1.426 39.417 38.000 -0.014 0.000 1.343 87 I HN 0.010 nan 8.210 nan 0.000 0.458 88 L N 7.597 128.820 121.223 -0.000 0.000 2.540 88 L HA 0.134 4.994 4.340 0.867 0.000 0.276 88 L C -0.212 176.668 176.870 0.017 0.000 1.212 88 L CA 0.764 55.608 54.840 0.007 0.000 0.893 88 L CB 0.805 42.874 42.059 0.016 0.000 1.138 88 L HN 0.415 nan 8.230 nan 0.000 0.491 89 V N 6.615 126.536 119.914 0.012 0.000 2.638 89 V HA 0.401 5.041 4.120 0.867 0.000 0.306 89 V C -1.018 175.102 176.094 0.044 0.000 1.052 89 V CA -0.768 61.548 62.300 0.026 0.000 0.885 89 V CB 1.691 33.507 31.823 -0.012 0.000 0.999 89 V HN 0.549 nan 8.190 nan 0.000 0.424 90 F N 6.878 126.812 119.950 -0.026 0.000 2.375 90 F HA 0.805 5.853 4.527 0.868 0.000 0.362 90 F C 0.475 176.263 175.800 -0.020 0.000 1.129 90 F CA 0.716 58.704 58.000 -0.020 0.000 1.154 90 F CB 0.470 39.475 39.000 0.009 0.000 1.205 90 F HN 0.882 nan 8.300 nan 0.000 0.513 91 G N 6.230 114.767 108.800 -0.438 0.000 2.352 91 G HA2 0.211 4.691 3.960 0.867 0.000 0.303 91 G HA3 0.211 4.691 3.960 0.867 0.000 0.303 91 G C -3.493 171.157 174.900 -0.416 0.000 1.593 91 G CA -1.158 43.729 45.100 -0.354 0.000 0.963 91 G HN 0.344 nan 8.290 nan 0.000 0.685 92 P HA 0.378 nan 4.420 nan 0.000 0.276 92 P C 0.771 177.891 177.300 -0.299 0.000 1.252 92 P CA -0.061 62.706 63.100 -0.554 0.000 0.802 92 P CB 1.235 32.481 31.700 -0.757 0.000 1.035 93 S N 0.328 115.873 115.700 -0.260 0.000 2.580 93 S HA 0.016 5.006 4.470 0.867 0.000 0.266 93 S C 1.409 175.922 174.600 -0.145 0.000 1.354 93 S CA -0.225 57.874 58.200 -0.168 0.000 1.008 93 S CB 0.393 63.506 63.200 -0.145 0.000 0.898 93 S HN 0.550 nan 8.310 nan 0.000 0.555 94 K N 1.138 121.471 120.400 -0.112 0.000 2.063 94 K HA -0.169 4.671 4.320 0.867 0.000 0.208 94 K C 2.224 178.744 176.600 -0.134 0.000 1.048 94 K CA 1.468 57.694 56.287 -0.103 0.000 0.928 94 K CB -0.900 31.553 32.500 -0.078 0.000 0.713 94 K HN 0.789 nan 8.250 nan 0.000 0.442 95 A N 0.833 123.577 122.820 -0.127 0.000 1.902 95 A HA -0.071 4.769 4.320 0.867 0.000 0.217 95 A C 2.284 179.751 177.584 -0.194 0.000 1.181 95 A CA 1.797 53.746 52.037 -0.145 0.000 0.623 95 A CB -0.682 18.267 19.000 -0.084 0.000 0.818 95 A HN 0.490 nan 8.150 nan 0.000 0.443 96 A N -0.363 122.376 122.820 -0.135 0.000 1.968 96 A HA 0.300 5.140 4.320 0.867 0.000 0.217 96 A C 2.349 179.901 177.584 -0.053 0.000 1.169 96 A CA 1.546 53.547 52.037 -0.060 0.000 0.638 96 A CB -0.771 18.198 19.000 -0.052 0.000 0.812 96 A HN 1.025 nan 8.150 nan 0.000 0.446 97 A N -0.338 122.416 122.820 -0.111 0.000 2.172 97 A HA -0.079 4.761 4.320 0.867 0.000 0.216 97 A C 1.956 179.438 177.584 -0.171 0.000 1.154 97 A CA 0.787 52.776 52.037 -0.080 0.000 0.701 97 A CB -0.423 18.527 19.000 -0.082 0.000 0.789 97 A HN 0.382 nan 8.150 nan 0.000 0.465 98 R N -0.187 120.093 120.500 -0.367 0.000 2.249 98 R HA -0.084 4.776 4.340 0.867 0.000 0.230 98 R C 1.644 177.646 176.300 -0.496 0.000 1.121 98 R CA 0.824 56.570 56.100 -0.590 0.000 0.997 98 R CB -0.839 28.718 30.300 -1.239 0.000 0.867 98 R HN 0.610 nan 8.270 nan 0.000 0.465 99 L N 0.159 121.199 121.223 -0.305 0.000 2.127 99 L HA -0.180 4.680 4.340 0.867 0.000 0.211 99 L C 2.461 179.348 176.870 0.029 0.000 1.089 99 L CA 1.530 56.359 54.840 -0.017 0.000 0.757 99 L CB -0.269 41.726 42.059 -0.106 0.000 0.899 99 L HN 0.268 nan 8.230 nan 0.000 0.434 100 E N -0.513 119.671 120.200 -0.027 0.000 2.206 100 E HA -0.108 4.762 4.350 0.867 0.000 0.195 100 E C 2.217 178.805 176.600 -0.020 0.000 0.935 100 E CA 0.759 57.154 56.400 -0.009 0.000 0.875 100 E CB 0.213 29.910 29.700 -0.004 0.000 0.841 100 E HN 0.379 nan 8.360 nan 0.000 0.477 101 S N -0.260 115.410 115.700 -0.050 0.000 2.474 101 S HA -0.018 4.972 4.470 0.867 0.000 0.235 101 S C 0.950 175.541 174.600 -0.015 0.000 0.997 101 S CA 0.392 58.572 58.200 -0.034 0.000 0.949 101 S CB 0.184 63.355 63.200 -0.049 0.000 0.766 101 S HN 0.046 nan 8.310 nan 0.000 0.517 102 S N 0.226 115.917 115.700 -0.015 0.000 2.774 102 S HA 0.448 5.438 4.470 0.867 0.000 0.297 102 S C 0.418 175.068 174.600 0.083 0.000 1.143 102 S CA -0.899 57.334 58.200 0.056 0.000 1.090 102 S CB 1.019 64.272 63.200 0.089 0.000 1.019 102 S HN 0.341 nan 8.310 nan 0.000 0.482 103 K N 2.902 123.338 120.400 0.060 0.000 2.147 103 K HA -0.048 4.792 4.320 0.867 0.000 0.205 103 K C 2.127 178.727 176.600 0.001 0.000 1.049 103 K CA 1.359 57.661 56.287 0.024 0.000 0.936 103 K CB -0.292 32.206 32.500 -0.003 0.000 0.722 103 K HN 0.728 nan 8.250 nan 0.000 0.446 104 G N 0.955 109.784 108.800 0.049 0.000 2.432 104 G HA2 -0.272 4.208 3.960 0.867 0.000 0.219 104 G HA3 -0.272 4.208 3.960 0.867 0.000 0.219 104 G C 1.314 176.149 174.900 -0.109 0.000 1.135 104 G CA 0.381 45.446 45.100 -0.059 0.000 0.767 104 G HN 0.257 nan 8.290 nan 0.000 0.550 105 F N 1.860 121.723 119.950 -0.146 0.000 2.095 105 F HA -0.136 4.892 4.527 0.835 0.000 0.298 105 F C 2.878 178.621 175.800 -0.094 0.000 1.104 105 F CA 2.208 60.140 58.000 -0.112 0.000 1.232 105 F CB -0.349 38.610 39.000 -0.068 0.000 0.987 105 F HN 0.110 nan 8.300 nan 0.000 0.475 106 T N 0.843 115.506 114.554 0.183 0.000 2.746 106 T HA -0.157 4.713 4.350 0.867 0.000 0.267 106 T C 1.937 176.569 174.700 -0.113 0.000 1.039 106 T CA 1.357 63.513 62.100 0.094 0.000 1.142 106 T CB -0.141 68.815 68.868 0.146 0.000 0.866 106 T HN 0.094 nan 8.240 nan 0.000 0.444 107 K N 1.320 121.565 120.400 -0.259 0.000 2.057 107 K HA -0.024 4.816 4.320 0.867 0.000 0.207 107 K C 2.284 178.687 176.600 -0.329 0.000 1.049 107 K CA 1.004 56.990 56.287 -0.502 0.000 0.931 107 K CB -0.385 31.404 32.500 -1.185 0.000 0.714 107 K HN 0.384 nan 8.250 nan 0.000 0.440 108 E N 0.920 120.974 120.200 -0.244 0.000 2.077 108 E HA -0.168 4.702 4.350 0.867 0.000 0.193 108 E C 2.124 178.645 176.600 -0.132 0.000 0.989 108 E CA 0.656 56.967 56.400 -0.148 0.000 0.800 108 E CB -0.300 29.271 29.700 -0.215 0.000 0.746 108 E HN 0.091 nan 8.360 nan 0.000 0.452 109 L N 0.779 121.897 121.223 -0.176 0.000 2.042 109 L HA -0.192 4.668 4.340 0.867 0.000 0.210 109 L C 2.470 179.393 176.870 0.089 0.000 1.076 109 L CA 1.554 56.377 54.840 -0.028 0.000 0.749 109 L CB -0.557 41.429 42.059 -0.120 0.000 0.893 109 L HN 0.131 nan 8.230 nan 0.000 0.432 110 C N -1.161 118.136 119.300 -0.006 0.000 2.429 110 C HA -0.180 4.800 4.460 0.867 0.000 0.277 110 C C 2.754 177.753 174.990 0.016 0.000 1.262 110 C CA 0.819 59.839 59.018 0.004 0.000 1.733 110 C CB -0.776 26.925 27.740 -0.065 0.000 2.010 110 C HN 0.547 nan 8.230 nan 0.000 0.483 111 M N 0.272 119.872 119.600 -0.001 0.000 2.086 111 M HA -0.105 4.895 4.480 0.867 0.000 0.261 111 M C 2.265 178.540 176.300 -0.041 0.000 1.067 111 M CA 1.486 56.793 55.300 0.011 0.000 1.116 111 M CB -1.436 31.197 32.600 0.054 0.000 1.348 111 M HN 0.415 nan 8.290 nan 0.000 0.407 112 R N -0.809 119.639 120.500 -0.087 0.000 2.092 112 R HA -0.156 4.704 4.340 0.867 0.000 0.231 112 R C 1.188 177.255 176.300 -0.390 0.000 1.119 112 R CA 1.401 57.347 56.100 -0.255 0.000 0.970 112 R CB 0.033 30.123 30.300 -0.348 0.000 0.864 112 R HN 0.317 nan 8.270 nan 0.000 0.440 113 Y N -0.763 119.502 120.300 -0.057 0.000 2.485 113 Y HA 0.308 5.388 4.550 0.882 0.000 0.260 113 Y C 0.912 176.789 175.900 -0.037 0.000 1.173 113 Y CA 0.262 58.334 58.100 -0.048 0.000 1.252 113 Y CB 1.148 39.575 38.460 -0.055 0.000 1.123 113 Y HN 0.294 nan 8.280 nan 0.000 0.524 114 G N 1.581 110.409 108.800 0.048 0.000 2.298 114 G HA2 -0.303 4.177 3.960 0.867 0.000 0.287 114 G HA3 -0.303 4.177 3.960 0.867 0.000 0.287 114 G C -0.278 174.641 174.900 0.030 0.000 1.075 114 G CA -0.058 45.058 45.100 0.027 0.000 0.960 114 G HN 0.360 nan 8.290 nan 0.000 0.502 115 I N 1.841 122.428 120.570 0.029 0.000 2.321 115 I HA 0.318 5.008 4.170 0.867 0.000 0.291 115 I C -1.635 174.466 176.117 -0.027 0.000 0.998 115 I CA -2.588 58.712 61.300 0.002 0.000 1.227 115 I CB 1.743 39.746 38.000 0.005 0.000 1.368 115 I HN -0.042 nan 8.210 nan 0.000 0.466 116 P HA 0.117 nan 4.420 nan 0.000 0.271 116 P C -0.416 176.840 177.300 -0.073 0.000 1.220 116 P CA 0.117 63.189 63.100 -0.047 0.000 0.768 116 P CB 1.215 32.885 31.700 -0.050 0.000 0.848 117 T N 0.950 115.470 114.554 -0.057 0.000 2.718 117 T HA 0.569 5.439 4.350 0.867 0.000 0.306 117 T C -1.363 173.322 174.700 -0.025 0.000 1.485 117 T CA -0.476 61.579 62.100 -0.075 0.000 0.997 117 T CB 0.742 69.542 68.868 -0.114 0.000 1.504 117 T HN 0.341 nan 8.240 nan 0.000 0.497 118 A N 2.096 124.906 122.820 -0.018 0.000 2.477 118 A HA 0.526 5.366 4.320 0.867 0.000 0.246 118 A C 0.216 177.892 177.584 0.154 0.000 1.078 118 A CA -0.003 52.066 52.037 0.053 0.000 0.770 118 A CB -0.168 18.864 19.000 0.053 0.000 1.011 118 A HN 0.780 nan 8.150 nan 0.000 0.494 119 K N 0.549 121.067 120.400 0.196 0.000 2.414 119 K HA 0.331 5.171 4.320 0.867 0.000 0.272 119 K C -0.545 176.300 176.600 0.407 0.000 0.993 119 K CA 0.737 57.199 56.287 0.291 0.000 0.964 119 K CB 0.269 32.918 32.500 0.248 0.000 0.925 119 K HN 0.750 nan 8.250 nan 0.000 0.487 120 Y N -2.283 118.125 120.300 0.180 0.000 2.689 120 Y HA 0.635 5.717 4.550 0.888 0.000 0.333 120 Y C -0.845 175.014 175.900 -0.068 0.000 1.208 120 Y CA -1.321 56.839 58.100 0.100 0.000 1.055 120 Y CB 1.090 39.552 38.460 0.003 0.000 1.304 120 Y HN 0.575 nan 8.280 nan 0.000 0.455 121 G N 0.252 108.641 108.800 -0.686 0.000 2.612 121 G HA2 0.475 4.955 3.960 0.867 0.000 0.298 121 G HA3 0.475 4.955 3.960 0.867 0.000 0.298 121 G C -2.785 171.598 174.900 -0.863 0.000 1.336 121 G CA -1.015 43.357 45.100 -1.212 0.000 0.953 121 G HN 0.895 nan 8.290 nan 0.000 0.482 122 Y N 1.100 120.703 120.300 -1.162 0.000 2.352 122 Y HA 0.769 5.840 4.550 0.869 0.000 0.339 122 Y C -1.479 173.727 175.900 -1.158 0.000 0.992 122 Y CA -1.312 56.346 58.100 -0.738 0.000 1.100 122 Y CB 1.194 39.498 38.460 -0.259 0.000 1.192 122 Y HN 0.365 nan 8.280 nan 0.000 0.458 123 F N 4.203 123.797 119.950 -0.592 0.000 2.599 123 F HA 0.470 5.519 4.527 0.870 0.000 0.311 123 F C 0.086 175.603 175.800 -0.472 0.000 1.076 123 F CA -0.997 56.748 58.000 -0.425 0.000 0.937 123 F CB 1.851 40.711 39.000 -0.234 0.000 1.282 123 F HN 0.287 nan 8.300 nan 0.000 0.460 124 V N -1.974 117.890 119.914 -0.083 0.000 3.330 124 V HA 0.446 5.086 4.120 0.867 0.000 0.309 124 V C -1.103 174.980 176.094 -0.019 0.000 1.481 124 V CA 0.071 62.324 62.300 -0.078 0.000 1.068 124 V CB -0.187 31.602 31.823 -0.057 0.000 0.935 124 V HN 0.825 nan 8.190 nan 0.000 0.453 125 D N -2.139 118.261 120.400 -0.001 0.000 2.654 125 D HA 0.318 5.478 4.640 0.867 0.000 0.231 125 D C 0.717 176.953 176.300 -0.107 0.000 1.239 125 D CA 0.338 54.308 54.000 -0.049 0.000 0.790 125 D CB 1.240 42.013 40.800 -0.045 0.000 1.480 125 D HN 0.017 nan 8.370 nan 0.000 0.442 126 T N -0.767 113.668 114.554 -0.198 0.000 3.035 126 T HA -0.089 4.781 4.350 0.867 0.000 0.268 126 T C 1.353 175.735 174.700 -0.529 0.000 1.109 126 T CA 1.236 63.117 62.100 -0.365 0.000 1.119 126 T CB -0.433 68.107 68.868 -0.548 0.000 0.900 126 T HN 0.404 nan 8.240 nan 0.000 0.503 127 N N 1.483 119.970 118.700 -0.354 0.000 2.058 127 N HA -0.085 5.174 4.740 0.867 0.000 0.191 127 N C 2.041 177.463 175.510 -0.147 0.000 1.037 127 N CA 1.726 54.620 53.050 -0.262 0.000 0.848 127 N CB -0.397 37.996 38.487 -0.157 0.000 1.021 127 N HN 0.362 nan 8.380 nan 0.000 0.422 128 S N -0.078 115.559 115.700 -0.105 0.000 2.368 128 S HA -0.081 4.909 4.470 0.867 0.000 0.225 128 S C 2.044 176.389 174.600 -0.425 0.000 1.030 128 S CA 1.053 59.210 58.200 -0.072 0.000 0.999 128 S CB -0.632 62.657 63.200 0.148 0.000 0.844 128 S HN 0.571 nan 8.310 nan 0.000 0.459 129 A N 0.990 123.459 122.820 -0.584 0.000 1.883 129 A HA -0.121 4.719 4.320 0.867 0.000 0.217 129 A C 1.955 179.444 177.584 -0.157 0.000 1.186 129 A CA 1.540 53.101 52.037 -0.794 0.000 0.624 129 A CB -0.987 17.814 19.000 -0.332 0.000 0.822 129 A HN 0.496 nan 8.150 nan 0.000 0.444 130 Y N -0.165 120.041 120.300 -0.156 0.000 2.224 130 Y HA -0.129 4.941 4.550 0.865 0.000 0.289 130 Y C 2.359 178.271 175.900 0.020 0.000 1.146 130 Y CA 1.324 59.434 58.100 0.016 0.000 1.182 130 Y CB -0.638 37.768 38.460 -0.091 0.000 0.983 130 Y HN 0.354 nan 8.280 nan 0.000 0.524 131 K N -0.734 119.744 120.400 0.131 0.000 2.148 131 K HA -0.182 4.657 4.320 0.867 0.000 0.204 131 K C 2.053 178.718 176.600 0.108 0.000 1.050 131 K CA 1.040 57.381 56.287 0.091 0.000 0.942 131 K CB -0.415 32.125 32.500 0.066 0.000 0.724 131 K HN 0.180 nan 8.250 nan 0.000 0.446 132 F N 1.299 121.199 119.950 -0.083 0.000 2.113 132 F HA -0.105 4.942 4.527 0.866 0.000 0.297 132 F C 1.678 177.489 175.800 0.018 0.000 1.103 132 F CA 1.259 59.238 58.000 -0.035 0.000 1.248 132 F CB -0.084 38.826 39.000 -0.149 0.000 0.999 132 F HN -0.060 nan 8.300 nan 0.000 0.475 133 I N 0.240 120.879 120.570 0.114 0.000 2.208 133 I HA -0.336 4.354 4.170 0.867 0.000 0.245 133 I C 1.812 177.986 176.117 0.095 0.000 1.097 133 I CA 1.687 63.047 61.300 0.100 0.000 1.363 133 I CB -0.535 37.541 38.000 0.126 0.000 1.051 133 I HN 0.088 nan 8.210 nan 0.000 0.413 134 D N 0.905 121.330 120.400 0.041 0.000 2.269 134 D HA -0.111 5.049 4.640 0.867 0.000 0.208 134 D C 2.287 178.553 176.300 -0.055 0.000 0.963 134 D CA 1.340 55.299 54.000 -0.068 0.000 0.864 134 D CB -0.045 40.733 40.800 -0.035 0.000 0.936 134 D HN 0.374 nan 8.370 nan 0.000 0.505 135 K N 0.132 120.504 120.400 -0.046 0.000 2.356 135 K HA -0.003 4.837 4.320 0.867 0.000 0.195 135 K C 0.762 177.320 176.600 -0.071 0.000 1.037 135 K CA 0.332 56.583 56.287 -0.060 0.000 1.014 135 K CB -0.508 31.954 32.500 -0.065 0.000 0.815 135 K HN 0.244 nan 8.250 nan 0.000 0.507 136 H N 0.640 119.587 119.070 -0.206 0.000 2.481 136 H HA 0.419 5.494 4.556 0.865 0.000 0.339 136 H C -0.168 175.118 175.328 -0.070 0.000 1.131 136 H CA -0.250 55.656 56.048 -0.236 0.000 1.301 136 H CB 1.385 30.921 29.762 -0.378 0.000 1.476 136 H HN 0.291 nan 8.280 nan 0.000 0.529 137 K N 3.132 123.303 120.400 -0.382 0.000 2.202 137 K HA 0.268 5.108 4.320 0.867 0.000 0.264 137 K C -0.865 175.651 176.600 -0.141 0.000 1.010 137 K CA -0.352 55.800 56.287 -0.225 0.000 0.940 137 K CB 0.507 32.848 32.500 -0.265 0.000 0.983 137 K HN 0.505 nan 8.250 nan 0.000 0.475 138 L N 4.080 125.231 121.223 -0.120 0.000 2.334 138 L HA 0.498 5.358 4.340 0.867 0.000 0.270 138 L C -1.854 174.952 176.870 -0.107 0.000 1.018 138 L CA -2.200 52.554 54.840 -0.144 0.000 0.811 138 L CB 1.413 43.315 42.059 -0.263 0.000 1.271 138 L HN 0.714 nan 8.230 nan 0.000 0.443 139 P HA 0.448 nan 4.420 nan 0.000 0.276 139 P C -1.403 175.845 177.300 -0.088 0.000 1.261 139 P CA -0.473 62.440 63.100 -0.313 0.000 0.800 139 P CB 0.838 32.044 31.700 -0.825 0.000 1.066 140 L N -2.092 119.079 121.223 -0.086 0.000 2.359 140 L HA 0.766 5.626 4.340 0.867 0.000 0.256 140 L C -0.994 175.893 176.870 0.028 0.000 1.026 140 L CA -1.147 53.749 54.840 0.094 0.000 0.828 140 L CB 1.135 43.303 42.059 0.181 0.000 1.406 140 L HN 0.029 nan 8.230 nan 0.000 0.413 141 V N 1.272 121.248 119.914 0.104 0.000 2.448 141 V HA 0.660 5.300 4.120 0.867 0.000 0.295 141 V C -0.246 175.884 176.094 0.060 0.000 1.025 141 V CA -0.627 61.720 62.300 0.078 0.000 0.859 141 V CB 1.602 33.500 31.823 0.125 0.000 0.988 141 V HN 0.619 nan 8.190 nan 0.000 0.431 142 V N 5.366 125.295 119.914 0.025 0.000 2.427 142 V HA 0.524 5.164 4.120 0.867 0.000 0.286 142 V C -0.041 176.039 176.094 -0.023 0.000 1.034 142 V CA -0.668 61.642 62.300 0.016 0.000 0.893 142 V CB 1.542 33.371 31.823 0.009 0.000 0.982 142 V HN 0.866 nan 8.190 nan 0.000 0.452 143 K N 3.059 123.442 120.400 -0.030 0.000 2.443 143 K HA 0.728 5.568 4.320 0.867 0.000 0.252 143 K C -0.358 176.179 176.600 -0.106 0.000 0.933 143 K CA -0.624 55.616 56.287 -0.078 0.000 0.792 143 K CB 2.405 34.880 32.500 -0.042 0.000 1.185 143 K HN 0.784 nan 8.250 nan 0.000 0.425 144 A N 1.701 124.400 122.820 -0.203 0.000 2.567 144 A HA -0.074 4.765 4.320 0.867 0.000 0.240 144 A C 0.762 178.302 177.584 -0.075 0.000 1.053 144 A CA 0.295 52.226 52.037 -0.177 0.000 0.755 144 A CB -0.018 18.818 19.000 -0.273 0.000 0.978 144 A HN 0.947 nan 8.150 nan 0.000 0.507 145 D N 2.032 122.416 120.400 -0.027 0.000 2.144 145 D HA 0.050 5.210 4.640 0.867 0.000 0.200 145 D C 1.296 177.615 176.300 0.031 0.000 0.978 145 D CA 1.833 55.857 54.000 0.040 0.000 0.833 145 D CB -0.050 40.822 40.800 0.119 0.000 0.961 145 D HN 0.700 nan 8.370 nan 0.000 0.470 146 G N -0.613 108.197 108.800 0.015 0.000 2.509 146 G HA2 0.386 4.866 3.960 0.867 0.000 0.269 146 G HA3 0.386 4.866 3.960 0.867 0.000 0.269 146 G C -0.469 174.439 174.900 0.014 0.000 1.416 146 G CA -0.698 44.414 45.100 0.021 0.000 1.052 146 G HN 0.193 nan 8.290 nan 0.000 0.542 147 L N 1.304 122.545 121.223 0.030 0.000 2.462 147 L HA 0.331 5.190 4.340 0.867 0.000 0.283 147 L C 1.126 178.035 176.870 0.064 0.000 1.166 147 L CA -0.320 54.545 54.840 0.042 0.000 0.964 147 L CB 0.712 42.801 42.059 0.049 0.000 1.294 147 L HN 0.513 nan 8.230 nan 0.000 0.449 148 A N 2.872 125.724 122.820 0.053 0.000 2.545 148 A HA 0.192 5.032 4.320 0.867 0.000 0.277 148 A C 1.000 178.657 177.584 0.120 0.000 1.301 148 A CA -0.251 51.845 52.037 0.098 0.000 0.935 148 A CB -0.086 18.914 19.000 -0.001 0.000 1.093 148 A HN 0.823 nan 8.150 nan 0.000 0.519 149 Q N -1.972 117.892 119.800 0.107 0.000 2.480 149 Q HA -0.266 4.594 4.340 0.867 0.000 0.265 149 Q C 1.030 177.102 176.000 0.120 0.000 1.072 149 Q CA 0.814 56.694 55.803 0.128 0.000 1.018 149 Q CB -2.266 26.569 28.738 0.163 0.000 1.433 149 Q HN 1.805 nan 8.270 nan 0.000 0.513 150 G N -0.412 108.435 108.800 0.079 0.000 2.189 150 G HA2 -0.396 4.084 3.960 0.867 0.000 0.267 150 G HA3 -0.396 4.084 3.960 0.867 0.000 0.267 150 G C 0.679 175.614 174.900 0.058 0.000 0.975 150 G CA 1.001 46.139 45.100 0.063 0.000 0.644 150 G HN 0.431 nan 8.290 nan 0.000 0.537 151 K N -0.008 120.441 120.400 0.083 0.000 2.356 151 K HA 0.270 5.110 4.320 0.867 0.000 0.195 151 K C 2.025 178.674 176.600 0.083 0.000 1.037 151 K CA 0.546 56.903 56.287 0.117 0.000 1.014 151 K CB 0.283 32.897 32.500 0.189 0.000 0.815 151 K HN 0.299 nan 8.250 nan 0.000 0.507 152 G N 1.278 110.005 108.800 -0.122 0.000 3.530 152 G HA2 0.028 4.508 3.960 0.867 0.000 0.269 152 G HA3 0.028 4.508 3.960 0.867 0.000 0.269 152 G C -0.510 174.193 174.900 -0.328 0.000 1.314 152 G CA -0.049 44.687 45.100 -0.607 0.000 1.441 152 G HN -0.019 nan 8.290 nan 0.000 0.595 153 T N 0.287 114.756 114.554 -0.142 0.000 2.881 153 T HA 0.473 5.343 4.350 0.867 0.000 0.291 153 T C -0.789 173.899 174.700 -0.020 0.000 0.990 153 T CA -0.299 61.760 62.100 -0.070 0.000 0.976 153 T CB 2.253 71.103 68.868 -0.029 0.000 0.970 153 T HN -0.043 nan 8.240 nan 0.000 0.438 154 V N 4.992 124.897 119.914 -0.015 0.000 2.525 154 V HA 0.464 5.104 4.120 0.867 0.000 0.299 154 V C -0.423 175.671 176.094 -0.001 0.000 1.034 154 V CA -1.066 61.240 62.300 0.009 0.000 0.863 154 V CB 1.696 33.528 31.823 0.015 0.000 0.999 154 V HN 0.735 nan 8.190 nan 0.000 0.423 155 I N 3.448 124.016 120.570 -0.004 0.000 2.416 155 I HA 0.294 4.984 4.170 0.867 0.000 0.288 155 I C 0.119 176.144 176.117 -0.154 0.000 1.051 155 I CA -0.029 61.217 61.300 -0.090 0.000 1.375 155 I CB 0.819 38.752 38.000 -0.111 0.000 1.407 155 I HN 0.586 nan 8.210 nan 0.000 0.516 156 C N 6.301 125.458 119.300 -0.240 0.000 2.301 156 C HA 0.361 5.341 4.460 0.867 0.000 0.323 156 C C 1.458 176.239 174.990 -0.347 0.000 1.265 156 C CA -0.604 58.292 59.018 -0.202 0.000 1.503 156 C CB 0.381 28.034 27.740 -0.145 0.000 2.195 156 C HN 0.724 nan 8.230 nan 0.000 0.477 157 H N 0.769 119.724 119.070 -0.192 0.000 2.575 157 H HA 0.084 5.160 4.556 0.868 0.000 0.267 157 H C 1.003 176.196 175.328 -0.224 0.000 0.966 157 H CA 0.684 56.602 56.048 -0.215 0.000 1.165 157 H CB 0.700 30.349 29.762 -0.187 0.000 1.433 157 H HN 0.737 nan 8.280 nan 0.000 0.544 158 T N -3.212 111.261 114.554 -0.135 0.000 2.907 158 T HA 0.210 5.080 4.350 0.867 0.000 0.292 158 T C 0.659 175.164 174.700 -0.325 0.000 1.043 158 T CA -0.766 61.205 62.100 -0.215 0.000 1.003 158 T CB 1.903 70.706 68.868 -0.108 0.000 1.084 158 T HN 0.093 nan 8.240 nan 0.000 0.483 159 H N 0.453 119.359 119.070 -0.273 0.000 2.387 159 H HA 0.055 5.131 4.556 0.866 0.000 0.299 159 H C 2.645 177.438 175.328 -0.892 0.000 1.090 159 H CA 2.393 58.103 56.048 -0.564 0.000 1.332 159 H CB -0.132 29.346 29.762 -0.472 0.000 1.386 159 H HN 0.890 nan 8.280 nan 0.000 0.516 160 E N 1.103 121.100 120.200 -0.337 0.000 2.077 160 E HA -0.204 4.666 4.350 0.867 0.000 0.193 160 E C 2.213 178.738 176.600 -0.126 0.000 0.989 160 E CA 1.569 57.877 56.400 -0.153 0.000 0.800 160 E CB -1.192 28.523 29.700 0.025 0.000 0.746 160 E HN 0.798 nan 8.360 nan 0.000 0.452 161 E N 0.323 120.448 120.200 -0.126 0.000 2.110 161 E HA 0.137 5.007 4.350 0.867 0.000 0.193 161 E C 2.487 179.030 176.600 -0.094 0.000 0.988 161 E CA 1.928 58.284 56.400 -0.072 0.000 0.804 161 E CB -0.903 28.764 29.700 -0.055 0.000 0.745 161 E HN 0.909 nan 8.360 nan 0.000 0.458 162 A N -0.268 122.425 122.820 -0.211 0.000 1.898 162 A HA 0.025 4.865 4.320 0.867 0.000 0.216 162 A C 2.311 179.840 177.584 -0.091 0.000 1.181 162 A CA 1.551 53.482 52.037 -0.177 0.000 0.620 162 A CB -0.602 18.251 19.000 -0.245 0.000 0.819 162 A HN 0.563 nan 8.150 nan 0.000 0.442 163 Y N 0.884 121.109 120.300 -0.124 0.000 2.181 163 Y HA -0.178 4.892 4.550 0.866 0.000 0.288 163 Y C 2.423 178.324 175.900 0.003 0.000 1.146 163 Y CA 1.005 58.979 58.100 -0.209 0.000 1.164 163 Y CB -0.934 37.291 38.460 -0.393 0.000 0.982 163 Y HN 0.305 nan 8.280 nan 0.000 0.515 164 N N 0.002 118.806 118.700 0.172 0.000 2.120 164 N HA -0.150 5.110 4.740 0.867 0.000 0.188 164 N C 2.051 177.658 175.510 0.161 0.000 1.024 164 N CA 1.445 54.596 53.050 0.167 0.000 0.852 164 N CB -0.670 37.891 38.487 0.123 0.000 1.003 164 N HN 0.377 nan 8.380 nan 0.000 0.424 165 A N 0.894 123.782 122.820 0.113 0.000 1.898 165 A HA -0.096 4.743 4.320 0.867 0.000 0.216 165 A C 2.460 180.115 177.584 0.119 0.000 1.181 165 A CA 1.909 54.012 52.037 0.110 0.000 0.620 165 A CB -0.865 18.168 19.000 0.054 0.000 0.819 165 A HN 0.208 nan 8.150 nan 0.000 0.442 166 V N -1.681 118.308 119.914 0.126 0.000 2.427 166 V HA -0.192 4.448 4.120 0.867 0.000 0.248 166 V C 1.781 177.948 176.094 0.121 0.000 1.051 166 V CA 2.269 64.648 62.300 0.131 0.000 1.048 166 V CB -1.000 30.933 31.823 0.183 0.000 0.666 166 V HN 0.367 nan 8.190 nan 0.000 0.456 167 D N 1.689 122.178 120.400 0.147 0.000 2.084 167 D HA -0.078 5.081 4.640 0.867 0.000 0.194 167 D C 2.382 178.675 176.300 -0.013 0.000 0.990 167 D CA 2.104 56.103 54.000 -0.002 0.000 0.826 167 D CB -0.628 40.207 40.800 0.058 0.000 0.971 167 D HN 0.556 nan 8.370 nan 0.000 0.453 168 A N 0.411 123.359 122.820 0.214 0.000 1.958 168 A HA -0.237 4.603 4.320 0.867 0.000 0.221 168 A C 2.223 179.977 177.584 0.284 0.000 1.178 168 A CA 1.827 54.051 52.037 0.311 0.000 0.642 168 A CB -0.496 18.701 19.000 0.330 0.000 0.816 168 A HN 0.205 nan 8.150 nan 0.000 0.453 169 M N -1.584 118.143 119.600 0.211 0.000 2.257 169 M HA 0.148 5.148 4.480 0.867 0.000 0.260 169 M C 2.064 178.413 176.300 0.083 0.000 1.102 169 M CA 0.991 56.394 55.300 0.171 0.000 1.169 169 M CB -0.208 32.424 32.600 0.054 0.000 1.323 169 M HN 0.299 nan 8.290 nan 0.000 0.447 170 L N -0.824 120.422 121.223 0.039 0.000 2.162 170 L HA -0.041 4.819 4.340 0.867 0.000 0.205 170 L C 2.089 178.962 176.870 0.005 0.000 1.086 170 L CA 0.482 55.331 54.840 0.015 0.000 0.778 170 L CB -0.180 41.872 42.059 -0.011 0.000 0.928 170 L HN 0.133 nan 8.230 nan 0.000 0.446 171 V N -1.728 118.136 119.914 -0.084 0.000 2.627 171 V HA -0.063 4.577 4.120 0.867 0.000 0.239 171 V C 1.948 177.987 176.094 -0.091 0.000 1.077 171 V CA 0.779 62.974 62.300 -0.174 0.000 1.103 171 V CB -0.323 31.262 31.823 -0.396 0.000 0.802 171 V HN 0.370 nan 8.190 nan 0.000 0.482 172 H N -0.844 118.300 119.070 0.124 0.000 2.539 172 H HA 0.174 5.250 4.556 0.867 0.000 0.269 172 H C 1.021 176.463 175.328 0.190 0.000 0.980 172 H CA 0.503 56.625 56.048 0.124 0.000 1.152 172 H CB -0.471 29.348 29.762 0.094 0.000 1.407 172 H HN 0.661 nan 8.280 nan 0.000 0.564 173 H N 0.290 119.446 119.070 0.145 0.000 2.791 173 H HA -0.227 4.850 4.556 0.868 0.000 0.302 173 H C 1.677 177.070 175.328 0.109 0.000 1.198 173 H CA 0.954 57.075 56.048 0.122 0.000 1.145 173 H CB -1.171 28.642 29.762 0.086 0.000 1.385 173 H HN 0.571 nan 8.280 nan 0.000 0.409 174 K N -0.037 120.445 120.400 0.137 0.000 2.360 174 K HA 0.024 4.864 4.320 0.867 0.000 0.201 174 K C 1.040 177.416 176.600 -0.374 0.000 1.046 174 K CA 1.673 57.901 56.287 -0.098 0.000 0.945 174 K CB -0.184 32.213 32.500 -0.171 0.000 0.750 174 K HN 0.434 nan 8.250 nan 0.000 0.464 175 F N -0.127 119.796 119.950 -0.045 0.000 2.791 175 F HA 0.425 5.474 4.527 0.871 0.000 0.308 175 F C 1.498 177.223 175.800 -0.124 0.000 1.138 175 F CA -0.476 57.492 58.000 -0.054 0.000 1.294 175 F CB 0.283 39.261 39.000 -0.037 0.000 0.975 175 F HN 0.453 nan 8.300 nan 0.000 0.512 176 G N 1.096 109.837 108.800 -0.100 0.000 2.578 176 G HA2 -0.362 4.118 3.960 0.867 0.000 0.275 176 G HA3 -0.362 4.118 3.960 0.867 0.000 0.275 176 G C 1.057 175.742 174.900 -0.359 0.000 1.271 176 G CA 0.577 45.580 45.100 -0.162 0.000 0.941 176 G HN 0.423 nan 8.290 nan 0.000 0.564 177 E N -0.900 119.263 120.200 -0.061 0.000 2.209 177 E HA 0.124 4.994 4.350 0.867 0.000 0.196 177 E C 3.107 179.699 176.600 -0.014 0.000 0.993 177 E CA 2.830 59.228 56.400 -0.003 0.000 0.819 177 E CB -0.782 28.963 29.700 0.074 0.000 0.745 177 E HN 2.156 nan 8.360 nan 0.000 0.477 178 A N 0.528 123.352 122.820 0.006 0.000 1.978 178 A HA 0.165 5.005 4.320 0.867 0.000 0.220 178 A C 2.718 180.295 177.584 -0.013 0.000 1.170 178 A CA 1.878 53.926 52.037 0.019 0.000 0.636 178 A CB -0.665 18.366 19.000 0.052 0.000 0.810 178 A HN 0.734 nan 8.150 nan 0.000 0.448 179 G N -2.187 106.597 108.800 -0.027 0.000 3.042 179 G HA2 0.057 4.537 3.960 0.867 0.000 0.212 179 G HA3 0.057 4.537 3.960 0.867 0.000 0.212 179 G C 1.122 175.997 174.900 -0.042 0.000 1.166 179 G CA 0.739 45.815 45.100 -0.039 0.000 0.767 179 G HN 0.488 nan 8.290 nan 0.000 0.546 180 C N 0.577 119.853 119.300 -0.040 0.000 2.409 180 C HA 0.455 5.435 4.460 0.867 0.000 0.288 180 C C 1.735 176.716 174.990 -0.014 0.000 1.395 180 C CA 0.639 59.662 59.018 0.009 0.000 1.792 180 C CB -1.194 26.579 27.740 0.055 0.000 1.847 180 C HN 0.575 nan 8.230 nan 0.000 0.534 181 A N -0.331 122.463 122.820 -0.042 0.000 2.566 181 A HA 0.889 5.729 4.320 0.867 0.000 0.292 181 A C -0.803 176.703 177.584 -0.130 0.000 1.112 181 A CA -0.583 51.366 52.037 -0.147 0.000 0.707 181 A CB 1.153 20.048 19.000 -0.176 0.000 1.302 181 A HN 0.469 nan 8.150 nan 0.000 0.409 182 I N -1.378 119.067 120.570 -0.209 0.000 3.095 182 I HA 0.846 5.536 4.170 0.867 0.000 0.310 182 I C -0.963 175.112 176.117 -0.070 0.000 1.196 182 I CA -1.206 60.044 61.300 -0.085 0.000 0.985 182 I CB 2.226 40.216 38.000 -0.017 0.000 1.250 182 I HN 0.789 nan 8.210 nan 0.000 0.446 183 I N 0.777 121.366 120.570 0.032 0.000 2.646 183 I HA 0.692 5.382 4.170 0.867 0.000 0.299 183 I C -1.364 174.819 176.117 0.110 0.000 1.036 183 I CA -0.916 60.440 61.300 0.092 0.000 1.074 183 I CB 2.323 40.410 38.000 0.145 0.000 1.258 183 I HN 0.521 nan 8.210 nan 0.000 0.430 184 I N 3.646 124.297 120.570 0.136 0.000 2.418 184 I HA 0.454 5.144 4.170 0.867 0.000 0.287 184 I C -0.534 175.695 176.117 0.187 0.000 1.008 184 I CA -0.297 61.096 61.300 0.156 0.000 1.104 184 I CB 1.924 40.058 38.000 0.223 0.000 1.264 184 I HN 0.693 nan 8.210 nan 0.000 0.438 185 E N 4.874 125.186 120.200 0.186 0.000 2.277 185 E HA 0.283 5.153 4.350 0.867 0.000 0.266 185 E C -0.937 175.843 176.600 0.299 0.000 0.901 185 E CA -0.952 55.593 56.400 0.241 0.000 0.782 185 E CB 2.194 31.995 29.700 0.169 0.000 1.228 185 E HN 0.608 nan 8.360 nan 0.000 0.424 186 E N 1.627 122.066 120.200 0.400 0.000 2.442 186 E HA -0.033 4.837 4.350 0.867 0.000 0.262 186 E C -0.796 175.956 176.600 0.252 0.000 1.004 186 E CA -0.216 56.426 56.400 0.402 0.000 0.928 186 E CB 0.472 30.331 29.700 0.266 0.000 0.937 186 E HN 0.306 nan 8.360 nan 0.000 0.446 187 F N 4.142 124.139 119.950 0.079 0.000 2.444 187 F HA 0.263 5.313 4.527 0.871 0.000 0.360 187 F C -0.836 174.971 175.800 0.012 0.000 1.106 187 F CA -0.614 57.395 58.000 0.016 0.000 1.170 187 F CB 0.325 39.303 39.000 -0.036 0.000 1.113 187 F HN 0.384 nan 8.300 nan 0.000 0.521 188 L N 6.228 127.132 121.223 -0.532 0.000 2.307 188 L HA 0.401 5.261 4.340 0.867 0.000 0.282 188 L C -0.021 176.436 176.870 -0.688 0.000 1.051 188 L CA -0.693 53.882 54.840 -0.441 0.000 0.804 188 L CB 1.433 43.340 42.059 -0.253 0.000 1.197 188 L HN 0.577 nan 8.230 nan 0.000 0.431 189 E N 1.060 121.026 120.200 -0.390 0.000 2.250 189 E HA 0.744 5.614 4.350 0.867 0.000 0.269 189 E C 0.025 176.530 176.600 -0.159 0.000 1.018 189 E CA -0.362 55.878 56.400 -0.266 0.000 0.873 189 E CB 2.042 31.685 29.700 -0.095 0.000 1.134 189 E HN 0.780 nan 8.360 nan 0.000 0.403 190 G N 1.227 109.963 108.800 -0.107 0.000 2.302 190 G HA2 -0.074 4.406 3.960 0.867 0.000 0.276 190 G HA3 -0.074 4.406 3.960 0.867 0.000 0.276 190 G C -1.415 173.454 174.900 -0.052 0.000 1.316 190 G CA -0.983 44.078 45.100 -0.066 0.000 0.988 190 G HN 0.397 nan 8.290 nan 0.000 0.479 191 K N 1.038 121.415 120.400 -0.037 0.000 2.276 191 K HA 0.444 5.284 4.320 0.867 0.000 0.285 191 K C -0.270 176.307 176.600 -0.038 0.000 1.062 191 K CA -0.176 56.094 56.287 -0.027 0.000 0.918 191 K CB 0.434 32.929 32.500 -0.008 0.000 1.055 191 K HN 0.451 nan 8.250 nan 0.000 0.477 192 E N 5.257 125.430 120.200 -0.045 0.000 2.197 192 E HA 0.291 5.161 4.350 0.867 0.000 0.281 192 E C -0.252 176.328 176.600 -0.034 0.000 0.995 192 E CA -0.595 55.780 56.400 -0.042 0.000 0.808 192 E CB 1.170 30.842 29.700 -0.047 0.000 1.093 192 E HN 0.545 nan 8.360 nan 0.000 0.394 193 I N -1.769 118.806 120.570 0.008 0.000 3.145 193 I HA 0.565 5.254 4.170 0.867 0.000 0.313 193 I C -0.568 175.635 176.117 0.142 0.000 1.122 193 I CA -0.969 60.352 61.300 0.036 0.000 0.987 193 I CB 2.378 40.412 38.000 0.056 0.000 1.236 193 I HN 0.105 nan 8.210 nan 0.000 0.453 194 S N 2.471 118.273 115.700 0.170 0.000 2.437 194 S HA 0.563 5.553 4.470 0.867 0.000 0.305 194 S C -1.073 173.734 174.600 0.344 0.000 1.109 194 S CA -0.291 58.126 58.200 0.362 0.000 1.099 194 S CB 0.815 64.154 63.200 0.232 0.000 1.004 194 S HN 0.493 nan 8.310 nan 0.000 0.475 195 F N 4.345 124.509 119.950 0.356 0.000 2.445 195 F HA 0.579 5.628 4.527 0.871 0.000 0.348 195 F C -1.561 174.495 175.800 0.426 0.000 1.125 195 F CA -0.991 57.176 58.000 0.279 0.000 0.983 195 F CB 0.423 39.529 39.000 0.176 0.000 1.198 195 F HN 0.394 nan 8.300 nan 0.000 0.436 196 F N 3.577 123.362 119.950 -0.275 0.000 2.405 196 F HA 0.481 5.530 4.527 0.870 0.000 0.355 196 F C 0.190 175.845 175.800 -0.242 0.000 1.121 196 F CA -0.851 57.030 58.000 -0.198 0.000 1.112 196 F CB 1.660 40.516 39.000 -0.239 0.000 1.126 196 F HN 0.264 nan 8.300 nan 0.000 0.481 197 T N 5.161 119.750 114.554 0.059 0.000 2.841 197 T HA 0.517 5.387 4.350 0.867 0.000 0.285 197 T C -0.219 174.528 174.700 0.080 0.000 0.991 197 T CA -0.642 61.501 62.100 0.072 0.000 0.966 197 T CB 1.121 70.093 68.868 0.172 0.000 0.962 197 T HN 0.242 nan 8.240 nan 0.000 0.438 198 L N 3.102 124.394 121.223 0.114 0.000 2.367 198 L HA 0.568 5.428 4.340 0.867 0.000 0.275 198 L C -0.404 176.556 176.870 0.149 0.000 1.129 198 L CA -0.530 54.409 54.840 0.165 0.000 0.839 198 L CB 0.638 42.821 42.059 0.206 0.000 1.133 198 L HN 0.342 nan 8.230 nan 0.000 0.453 199 V N 1.786 121.795 119.914 0.158 0.000 2.569 199 V HA 0.169 4.809 4.120 0.867 0.000 0.301 199 V C -0.210 175.943 176.094 0.098 0.000 1.044 199 V CA -0.671 61.724 62.300 0.159 0.000 0.874 199 V CB 1.767 33.742 31.823 0.253 0.000 1.002 199 V HN 0.833 nan 8.190 nan 0.000 0.424 200 D N 2.346 122.796 120.400 0.083 0.000 2.395 200 D HA 0.332 5.492 4.640 0.867 0.000 0.226 200 D C 1.260 177.590 176.300 0.050 0.000 1.146 200 D CA 0.692 54.719 54.000 0.045 0.000 0.830 200 D CB 0.824 41.660 40.800 0.059 0.000 0.958 200 D HN 0.901 nan 8.370 nan 0.000 0.501 201 G N 0.147 108.996 108.800 0.081 0.000 2.397 201 G HA2 -0.317 4.162 3.960 0.867 0.000 0.211 201 G HA3 -0.317 4.162 3.960 0.867 0.000 0.211 201 G C 1.094 176.109 174.900 0.191 0.000 1.077 201 G CA 0.430 45.616 45.100 0.143 0.000 0.649 201 G HN 0.709 nan 8.290 nan 0.000 0.511 202 S N -0.707 115.050 115.700 0.094 0.000 2.648 202 S HA 0.307 5.297 4.470 0.867 0.000 0.270 202 S C 0.150 174.797 174.600 0.078 0.000 1.082 202 S CA 0.077 58.264 58.200 -0.021 0.000 1.116 202 S CB 0.416 63.470 63.200 -0.244 0.000 1.040 202 S HN 0.438 nan 8.310 nan 0.000 0.572 203 N N 3.863 122.613 118.700 0.083 0.000 2.424 203 N HA 0.455 5.715 4.740 0.867 0.000 0.271 203 N C -3.204 172.369 175.510 0.105 0.000 0.985 203 N CA -1.106 51.996 53.050 0.087 0.000 0.921 203 N CB 1.709 40.226 38.487 0.050 0.000 1.149 203 N HN 0.256 nan 8.380 nan 0.000 0.492 204 P HA 0.278 nan 4.420 nan 0.000 0.290 204 P C -0.673 176.685 177.300 0.095 0.000 1.276 204 P CA -0.441 62.733 63.100 0.122 0.000 0.808 204 P CB 1.539 33.330 31.700 0.152 0.000 0.966 205 V N 5.366 125.340 119.914 0.101 0.000 2.525 205 V HA 0.285 4.925 4.120 0.867 0.000 0.299 205 V C 0.536 176.676 176.094 0.076 0.000 1.034 205 V CA -0.747 61.604 62.300 0.084 0.000 0.863 205 V CB 1.647 33.519 31.823 0.082 0.000 0.999 205 V HN 0.435 nan 8.190 nan 0.000 0.423 206 I N 4.967 125.569 120.570 0.053 0.000 2.618 206 I HA 0.007 4.697 4.170 0.867 0.000 0.284 206 I C 0.963 177.061 176.117 -0.031 0.000 1.146 206 I CA 0.228 61.508 61.300 -0.034 0.000 1.425 206 I CB 0.857 38.822 38.000 -0.059 0.000 1.383 206 I HN 0.582 nan 8.210 nan 0.000 0.562 207 L N 6.288 127.484 121.223 -0.045 0.000 2.200 207 L HA 0.491 5.351 4.340 0.867 0.000 0.200 207 L C 0.768 177.587 176.870 -0.086 0.000 1.072 207 L CA 1.216 56.062 54.840 0.009 0.000 0.787 207 L CB -0.055 42.086 42.059 0.137 0.000 0.957 207 L HN 0.752 nan 8.230 nan 0.000 0.459 208 G N -2.043 106.640 108.800 -0.194 0.000 2.328 208 G HA2 0.462 4.942 3.960 0.867 0.000 0.295 208 G HA3 0.462 4.942 3.960 0.867 0.000 0.295 208 G C -2.118 172.563 174.900 -0.364 0.000 1.413 208 G CA -0.200 44.742 45.100 -0.263 0.000 0.817 208 G HN -0.029 nan 8.290 nan 0.000 0.546 209 V N -0.192 119.554 119.914 -0.281 0.000 2.680 209 V HA 0.935 5.575 4.120 0.867 0.000 0.309 209 V C 0.396 176.351 176.094 -0.232 0.000 1.052 209 V CA -0.001 62.175 62.300 -0.207 0.000 0.908 209 V CB 1.348 33.138 31.823 -0.055 0.000 1.001 209 V HN 1.882 nan 8.190 nan 0.000 0.431 210 A N 2.829 125.505 122.820 -0.240 0.000 2.556 210 A HA 0.838 5.678 4.320 0.867 0.000 0.294 210 A C -1.208 176.205 177.584 -0.285 0.000 1.091 210 A CA -0.690 51.172 52.037 -0.292 0.000 0.704 210 A CB 2.030 20.816 19.000 -0.357 0.000 1.300 210 A HN 0.720 nan 8.150 nan 0.000 0.406 211 Q N 1.266 120.765 119.800 -0.501 0.000 2.257 211 Q HA 0.484 5.344 4.340 0.867 0.000 0.255 211 Q C -0.809 174.996 176.000 -0.325 0.000 0.920 211 Q CA -0.309 55.184 55.803 -0.516 0.000 0.927 211 Q CB 1.063 29.211 28.738 -0.983 0.000 1.229 211 Q HN 0.766 nan 8.270 nan 0.000 0.433 212 D N 1.916 122.174 120.400 -0.237 0.000 2.384 212 D HA 0.242 5.402 4.640 0.867 0.000 0.250 212 D C -1.027 175.098 176.300 -0.291 0.000 1.029 212 D CA -0.511 53.447 54.000 -0.071 0.000 0.990 212 D CB 0.648 41.493 40.800 0.074 0.000 1.175 212 D HN 0.596 nan 8.370 nan 0.000 0.532 213 Y N -0.480 119.868 120.300 0.080 0.000 2.609 213 Y HA 0.260 5.331 4.550 0.869 0.000 0.350 213 Y C 1.084 177.052 175.900 0.113 0.000 1.050 213 Y CA -0.630 57.530 58.100 0.099 0.000 1.290 213 Y CB 1.672 40.197 38.460 0.110 0.000 1.094 213 Y HN 0.196 nan 8.280 nan 0.000 0.583 214 K N 0.054 120.562 120.400 0.180 0.000 2.076 214 K HA -0.017 4.823 4.320 0.867 0.000 0.204 214 K C 1.005 177.701 176.600 0.160 0.000 1.051 214 K CA 1.162 57.545 56.287 0.160 0.000 0.949 214 K CB 0.075 32.643 32.500 0.114 0.000 0.726 214 K HN 0.593 nan 8.250 nan 0.000 0.443 215 T N -0.808 113.839 114.554 0.155 0.000 2.868 215 T HA 0.078 4.948 4.350 0.867 0.000 0.292 215 T C 1.142 175.929 174.700 0.146 0.000 1.028 215 T CA -0.595 61.584 62.100 0.131 0.000 1.059 215 T CB 1.055 69.996 68.868 0.120 0.000 0.991 215 T HN -0.026 nan 8.240 nan 0.000 0.531 216 I N 1.554 122.192 120.570 0.113 0.000 2.315 216 I HA 0.218 4.908 4.170 0.867 0.000 0.248 216 I C 1.302 177.487 176.117 0.112 0.000 1.117 216 I CA 0.866 62.238 61.300 0.120 0.000 1.404 216 I CB -0.851 37.197 38.000 0.081 0.000 1.071 216 I HN 0.919 nan 8.210 nan 0.000 0.419 217 G N -0.376 108.484 108.800 0.100 0.000 2.437 217 G HA2 0.356 4.836 3.960 0.867 0.000 0.319 217 G HA3 0.356 4.836 3.960 0.867 0.000 0.319 217 G C -0.953 174.016 174.900 0.115 0.000 1.158 217 G CA -0.532 44.622 45.100 0.091 0.000 0.899 217 G HN 0.181 nan 8.290 nan 0.000 0.502 218 D N -0.557 119.909 120.400 0.110 0.000 2.378 218 D HA 0.089 5.249 4.640 0.867 0.000 0.238 218 D C 0.637 177.009 176.300 0.121 0.000 1.180 218 D CA 0.721 54.799 54.000 0.130 0.000 0.895 218 D CB 0.243 41.114 40.800 0.118 0.000 1.192 218 D HN 0.547 nan 8.370 nan 0.000 0.438 219 N N 0.942 119.728 118.700 0.143 0.000 2.735 219 N HA -0.274 4.986 4.740 0.867 0.000 0.248 219 N C -0.552 175.026 175.510 0.113 0.000 1.083 219 N CA 0.491 53.614 53.050 0.122 0.000 0.703 219 N CB -1.019 37.519 38.487 0.084 0.000 1.005 219 N HN 0.494 nan 8.380 nan 0.000 0.550 220 N N -1.557 117.225 118.700 0.137 0.000 2.747 220 N HA -0.167 5.093 4.740 0.867 0.000 0.249 220 N C -1.123 174.446 175.510 0.098 0.000 1.107 220 N CA 1.148 54.271 53.050 0.122 0.000 0.707 220 N CB -0.199 38.355 38.487 0.112 0.000 1.054 220 N HN 0.349 nan 8.380 nan 0.000 0.555 221 K N 0.404 120.857 120.400 0.089 0.000 2.118 221 K HA 0.803 5.643 4.320 0.867 0.000 0.254 221 K C 1.140 177.781 176.600 0.067 0.000 0.961 221 K CA 0.286 56.612 56.287 0.065 0.000 0.876 221 K CB 0.846 33.375 32.500 0.049 0.000 1.077 221 K HN 0.414 nan 8.250 nan 0.000 0.440 222 G N 1.952 110.784 108.800 0.054 0.000 2.728 222 G HA2 -0.156 4.323 3.960 0.867 0.000 0.294 222 G HA3 -0.156 4.323 3.960 0.867 0.000 0.294 222 G C -2.645 172.288 174.900 0.054 0.000 1.342 222 G CA -1.001 44.128 45.100 0.049 0.000 0.866 222 G HN 0.452 nan 8.290 nan 0.000 0.534 223 P HA 0.232 nan 4.420 nan 0.000 0.272 223 P C -0.116 177.210 177.300 0.044 0.000 1.223 223 P CA -0.431 62.695 63.100 0.044 0.000 0.784 223 P CB 0.420 32.138 31.700 0.030 0.000 0.923 224 N N 0.405 119.136 118.700 0.051 0.000 2.479 224 N HA 0.173 5.433 4.740 0.867 0.000 0.257 224 N C 0.633 176.160 175.510 0.028 0.000 1.232 224 N CA 0.369 53.453 53.050 0.056 0.000 0.920 224 N CB 0.182 38.704 38.487 0.058 0.000 1.105 224 N HN 0.520 nan 8.380 nan 0.000 0.444 225 T N -3.139 111.449 114.554 0.057 0.000 2.724 225 T HA 0.548 5.418 4.350 0.867 0.000 0.274 225 T C 1.184 175.970 174.700 0.144 0.000 0.984 225 T CA -0.525 61.600 62.100 0.041 0.000 1.024 225 T CB 0.938 69.883 68.868 0.127 0.000 1.320 225 T HN 0.275 nan 8.240 nan 0.000 0.555 226 G N -0.993 107.954 108.800 0.246 0.000 2.679 226 G HA2 0.455 4.935 3.960 0.867 0.000 0.212 226 G HA3 0.455 4.935 3.960 0.867 0.000 0.212 226 G C 0.852 175.893 174.900 0.235 0.000 1.137 226 G CA 0.057 45.302 45.100 0.242 0.000 0.787 226 G HN 1.681 nan 8.290 nan 0.000 0.534 227 G N -0.787 108.160 108.800 0.247 0.000 3.088 227 G HA2 0.110 4.590 3.960 0.867 0.000 0.620 227 G HA3 0.110 4.590 3.960 0.867 0.000 0.620 227 G C 0.040 175.069 174.900 0.214 0.000 1.375 227 G CA -0.478 44.758 45.100 0.228 0.000 1.016 227 G HN -0.047 nan 8.290 nan 0.000 0.590 228 M N 0.942 120.673 119.600 0.219 0.000 2.333 228 M HA 0.360 5.360 4.480 0.867 0.000 0.257 228 M C 1.066 177.424 176.300 0.098 0.000 1.078 228 M CA 0.900 56.301 55.300 0.168 0.000 1.005 228 M CB 0.311 33.025 32.600 0.191 0.000 1.444 228 M HN 1.679 nan 8.290 nan 0.000 0.496 229 G N -0.166 108.715 108.800 0.135 0.000 2.328 229 G HA2 0.469 4.949 3.960 0.867 0.000 0.295 229 G HA3 0.469 4.949 3.960 0.867 0.000 0.295 229 G C -1.518 173.511 174.900 0.215 0.000 1.413 229 G CA -0.204 44.928 45.100 0.054 0.000 0.817 229 G HN 0.216 nan 8.290 nan 0.000 0.546 230 S N -1.402 114.389 115.700 0.151 0.000 2.587 230 S HA 0.863 5.853 4.470 0.867 0.000 0.269 230 S C -1.198 173.521 174.600 0.199 0.000 1.154 230 S CA -0.560 57.753 58.200 0.188 0.000 0.824 230 S CB 1.800 65.028 63.200 0.048 0.000 1.118 230 S HN 2.296 nan 8.310 nan 0.000 0.462 231 Y N -1.407 118.969 120.300 0.126 0.000 2.625 231 Y HA 0.888 5.960 4.550 0.871 0.000 0.338 231 Y C -0.789 175.102 175.900 -0.014 0.000 1.123 231 Y CA -0.877 57.246 58.100 0.039 0.000 1.046 231 Y CB 1.333 39.835 38.460 0.070 0.000 1.299 231 Y HN 0.951 nan 8.280 nan 0.000 0.464 232 S N 1.208 117.026 115.700 0.195 0.000 2.548 232 S HA 0.810 5.800 4.470 0.867 0.000 0.276 232 S C -1.685 172.996 174.600 0.136 0.000 1.129 232 S CA -0.734 57.505 58.200 0.065 0.000 0.931 232 S CB 0.979 64.120 63.200 -0.097 0.000 1.068 232 S HN 0.996 nan 8.310 nan 0.000 0.480 233 K N 2.099 122.571 120.400 0.119 0.000 2.615 233 K HA 0.622 5.462 4.320 0.867 0.000 0.291 233 K C -3.385 173.247 176.600 0.054 0.000 1.017 233 K CA -1.986 54.349 56.287 0.081 0.000 0.882 233 K CB 0.328 32.888 32.500 0.100 0.000 1.522 233 K HN 0.299 nan 8.250 nan 0.000 0.412 234 P HA 0.115 nan 4.420 nan 0.000 0.268 234 P C -0.809 176.517 177.300 0.044 0.000 1.205 234 P CA 0.092 63.209 63.100 0.028 0.000 0.771 234 P CB 0.135 31.846 31.700 0.018 0.000 0.858 235 N N 0.432 119.158 118.700 0.042 0.000 2.818 235 N HA -0.163 5.097 4.740 0.867 0.000 0.250 235 N C 0.891 176.440 175.510 0.065 0.000 1.108 235 N CA 0.479 53.558 53.050 0.049 0.000 0.745 235 N CB -1.844 36.667 38.487 0.039 0.000 1.104 235 N HN 0.439 nan 8.380 nan 0.000 0.557 236 I N 0.358 120.973 120.570 0.075 0.000 2.208 236 I HA -0.170 4.519 4.170 0.867 0.000 0.245 236 I C 1.474 177.633 176.117 0.070 0.000 1.097 236 I CA 1.486 62.837 61.300 0.085 0.000 1.363 236 I CB -0.073 37.965 38.000 0.064 0.000 1.051 236 I HN 0.330 nan 8.210 nan 0.000 0.413 237 I N -3.309 117.305 120.570 0.072 0.000 3.042 237 I HA 0.425 5.115 4.170 0.867 0.000 0.310 237 I C 0.253 176.413 176.117 0.071 0.000 1.117 237 I CA -0.908 60.436 61.300 0.073 0.000 1.003 237 I CB 1.848 39.904 38.000 0.092 0.000 1.228 237 I HN -0.135 nan 8.210 nan 0.000 0.443 238 T N -0.546 114.045 114.554 0.062 0.000 2.766 238 T HA 0.157 5.027 4.350 0.867 0.000 0.295 238 T C 0.748 175.492 174.700 0.073 0.000 1.024 238 T CA -0.176 61.958 62.100 0.056 0.000 1.018 238 T CB 1.233 70.127 68.868 0.044 0.000 1.002 238 T HN 0.784 nan 8.240 nan 0.000 0.532 239 Q N -0.020 119.817 119.800 0.061 0.000 2.170 239 Q HA -0.148 4.712 4.340 0.867 0.000 0.203 239 Q C 2.133 178.185 176.000 0.087 0.000 0.976 239 Q CA 1.676 57.522 55.803 0.071 0.000 0.858 239 Q CB -0.106 28.656 28.738 0.040 0.000 0.907 239 Q HN 0.762 nan 8.270 nan 0.000 0.433 240 E N 0.306 120.545 120.200 0.066 0.000 2.051 240 E HA -0.194 4.676 4.350 0.867 0.000 0.192 240 E C 1.659 178.326 176.600 0.112 0.000 0.991 240 E CA 1.145 57.591 56.400 0.078 0.000 0.799 240 E CB -0.144 29.584 29.700 0.047 0.000 0.748 240 E HN 0.166 nan 8.360 nan 0.000 0.449 241 M N 0.920 120.569 119.600 0.082 0.000 2.117 241 M HA -0.140 4.860 4.480 0.867 0.000 0.262 241 M C 1.564 177.906 176.300 0.071 0.000 1.065 241 M CA 1.676 57.011 55.300 0.059 0.000 1.114 241 M CB -0.145 32.482 32.600 0.046 0.000 1.361 241 M HN 0.044 nan 8.290 nan 0.000 0.408 242 E N -1.270 119.020 120.200 0.150 0.000 2.086 242 E HA -0.317 4.553 4.350 0.867 0.000 0.200 242 E C 2.052 178.767 176.600 0.192 0.000 1.012 242 E CA 1.874 58.427 56.400 0.255 0.000 0.812 242 E CB -0.471 29.399 29.700 0.283 0.000 0.743 242 E HN 0.724 nan 8.360 nan 0.000 0.453 243 H N 0.342 119.453 119.070 0.069 0.000 2.357 243 H HA -0.046 5.036 4.556 0.877 0.000 0.301 243 H C 1.948 177.279 175.328 0.004 0.000 1.082 243 H CA 1.582 57.653 56.048 0.039 0.000 1.342 243 H CB -0.079 29.698 29.762 0.025 0.000 1.389 243 H HN 0.074 nan 8.280 nan 0.000 0.511 244 I N -0.199 120.360 120.570 -0.017 0.000 2.286 244 I HA -0.235 4.455 4.170 0.867 0.000 0.248 244 I C 2.156 178.184 176.117 -0.149 0.000 1.115 244 I CA 1.132 62.377 61.300 -0.092 0.000 1.392 244 I CB -0.181 37.803 38.000 -0.027 0.000 1.065 244 I HN 0.309 nan 8.210 nan 0.000 0.418 245 I N 0.283 120.743 120.570 -0.183 0.000 2.179 245 I HA -0.300 4.390 4.170 0.867 0.000 0.242 245 I C 2.399 178.368 176.117 -0.247 0.000 1.088 245 I CA 1.201 62.310 61.300 -0.319 0.000 1.357 245 I CB -0.255 37.336 38.000 -0.683 0.000 1.051 245 I HN 0.148 nan 8.210 nan 0.000 0.409 246 I N 0.390 120.868 120.570 -0.152 0.000 2.163 246 I HA -0.273 4.417 4.170 0.867 0.000 0.243 246 I C 2.623 178.700 176.117 -0.066 0.000 1.085 246 I CA 1.640 62.915 61.300 -0.041 0.000 1.347 246 I CB -1.312 36.697 38.000 0.015 0.000 1.044 246 I HN 0.353 nan 8.210 nan 0.000 0.408 247 Q N 0.697 120.386 119.800 -0.184 0.000 2.119 247 Q HA -0.128 4.732 4.340 0.867 0.000 0.201 247 Q C 2.130 178.100 176.000 -0.050 0.000 0.972 247 Q CA 1.318 57.034 55.803 -0.146 0.000 0.847 247 Q CB -0.188 28.384 28.738 -0.277 0.000 0.903 247 Q HN 0.544 nan 8.270 nan 0.000 0.433 248 K N -0.789 119.568 120.400 -0.073 0.000 2.334 248 K HA 0.202 5.042 4.320 0.867 0.000 0.195 248 K C 1.850 178.428 176.600 -0.038 0.000 1.045 248 K CA 0.377 56.636 56.287 -0.047 0.000 1.004 248 K CB 0.786 33.248 32.500 -0.063 0.000 0.837 248 K HN 0.146 nan 8.250 nan 0.000 0.510 249 I N -0.195 120.344 120.570 -0.051 0.000 3.518 249 I HA -0.050 4.640 4.170 0.867 0.000 0.260 249 I C 1.739 177.877 176.117 0.034 0.000 1.148 249 I CA 0.041 61.318 61.300 -0.038 0.000 1.440 249 I CB 0.172 38.105 38.000 -0.112 0.000 1.485 249 I HN -0.112 nan 8.210 nan 0.000 0.456 250 I N 0.566 121.159 120.570 0.039 0.000 2.193 250 I HA -0.249 4.441 4.170 0.867 0.000 0.240 250 I C 2.603 178.773 176.117 0.088 0.000 1.084 250 I CA 1.942 63.300 61.300 0.096 0.000 1.365 250 I CB -1.218 36.865 38.000 0.138 0.000 1.064 250 I HN 0.234 nan 8.210 nan 0.000 0.410 251 Y N 2.503 122.782 120.300 -0.034 0.000 2.181 251 Y HA -0.113 4.955 4.550 0.864 0.000 0.288 251 Y C -0.439 175.424 175.900 -0.061 0.000 1.146 251 Y CA 1.499 59.570 58.100 -0.048 0.000 1.164 251 Y CB -1.771 36.658 38.460 -0.051 0.000 0.982 251 Y HN 0.126 nan 8.280 nan 0.000 0.515 252 P HA -0.122 nan 4.420 nan 0.000 0.217 252 P C 1.642 178.806 177.300 -0.228 0.000 1.150 252 P CA 2.453 65.466 63.100 -0.144 0.000 0.832 252 P CB -0.110 31.574 31.700 -0.026 0.000 0.787 253 T N -0.078 114.391 114.554 -0.142 0.000 2.652 253 T HA -0.141 4.729 4.350 0.867 0.000 0.267 253 T C 1.793 176.349 174.700 -0.240 0.000 1.039 253 T CA 1.240 63.236 62.100 -0.174 0.000 1.153 253 T CB -1.017 67.795 68.868 -0.094 0.000 0.863 253 T HN 0.063 nan 8.240 nan 0.000 0.428 254 I N 1.640 122.080 120.570 -0.217 0.000 2.194 254 I HA -0.236 4.454 4.170 0.867 0.000 0.246 254 I C 3.108 179.091 176.117 -0.223 0.000 1.093 254 I CA 1.862 63.056 61.300 -0.176 0.000 1.355 254 I CB -0.507 37.427 38.000 -0.109 0.000 1.046 254 I HN 0.286 nan 8.210 nan 0.000 0.413 255 K N 0.852 120.993 120.400 -0.432 0.000 2.062 255 K HA 0.039 4.879 4.320 0.867 0.000 0.205 255 K C 2.276 178.731 176.600 -0.242 0.000 1.051 255 K CA 1.295 57.341 56.287 -0.402 0.000 0.941 255 K CB -1.248 30.900 32.500 -0.586 0.000 0.719 255 K HN 0.438 nan 8.250 nan 0.000 0.440 256 A N 0.941 123.512 122.820 -0.414 0.000 1.883 256 A HA -0.127 4.712 4.320 0.867 0.000 0.217 256 A C 2.466 179.887 177.584 -0.270 0.000 1.186 256 A CA 2.139 53.807 52.037 -0.614 0.000 0.624 256 A CB -0.387 17.802 19.000 -1.353 0.000 0.822 256 A HN 0.477 nan 8.150 nan 0.000 0.444 257 M N -1.794 117.704 119.600 -0.169 0.000 2.117 257 M HA -0.085 4.915 4.480 0.867 0.000 0.262 257 M C 2.141 178.453 176.300 0.021 0.000 1.065 257 M CA 1.297 56.581 55.300 -0.028 0.000 1.114 257 M CB -1.477 31.135 32.600 0.019 0.000 1.361 257 M HN 0.549 nan 8.290 nan 0.000 0.408 258 F N 2.044 121.931 119.950 -0.104 0.000 2.102 258 F HA -0.192 4.850 4.527 0.857 0.000 0.298 258 F C 1.971 177.736 175.800 -0.059 0.000 1.105 258 F CA 1.525 59.482 58.000 -0.073 0.000 1.239 258 F CB -0.319 38.629 39.000 -0.087 0.000 0.991 258 F HN 0.211 nan 8.300 nan 0.000 0.474 259 N N 0.048 118.840 118.700 0.154 0.000 2.453 259 N HA -0.090 5.170 4.740 0.867 0.000 0.183 259 N C 1.366 176.875 175.510 -0.002 0.000 1.041 259 N CA 1.134 54.235 53.050 0.086 0.000 0.900 259 N CB -0.296 38.255 38.487 0.106 0.000 0.961 259 N HN 0.404 nan 8.380 nan 0.000 0.443 260 M N -0.322 119.267 119.600 -0.019 0.000 2.453 260 M HA 0.108 5.108 4.480 0.867 0.000 0.239 260 M C -0.030 176.238 176.300 -0.052 0.000 1.151 260 M CA -0.072 55.221 55.300 -0.012 0.000 0.989 260 M CB -0.024 32.591 32.600 0.026 0.000 1.548 260 M HN -0.055 nan 8.290 nan 0.000 0.479 261 N N 1.961 120.582 118.700 -0.131 0.000 2.776 261 N HA -0.167 5.093 4.740 0.867 0.000 0.250 261 N C -0.413 175.016 175.510 -0.135 0.000 1.112 261 N CA 0.781 53.721 53.050 -0.183 0.000 0.733 261 N CB -1.137 37.268 38.487 -0.136 0.000 1.097 261 N HN 0.685 nan 8.380 nan 0.000 0.558 262 I N -1.301 119.213 120.570 -0.093 0.000 2.976 262 I HA 0.221 4.911 4.170 0.867 0.000 0.328 262 I C 0.476 176.572 176.117 -0.035 0.000 1.396 262 I CA -0.961 60.306 61.300 -0.055 0.000 0.869 262 I CB 0.305 38.304 38.000 -0.001 0.000 2.156 262 I HN 0.147 nan 8.210 nan 0.000 0.595 263 Q N 1.612 121.370 119.800 -0.070 0.000 2.395 263 Q HA 0.167 5.027 4.340 0.867 0.000 0.271 263 Q C -1.275 174.737 176.000 0.019 0.000 1.026 263 Q CA -0.028 55.786 55.803 0.018 0.000 0.900 263 Q CB 1.112 29.874 28.738 0.040 0.000 1.266 263 Q HN 0.581 nan 8.270 nan 0.000 0.430 264 F N 2.129 122.045 119.950 -0.057 0.000 2.411 264 F HA 0.410 5.506 4.527 0.949 0.000 0.350 264 F C -0.320 175.417 175.800 -0.105 0.000 1.114 264 F CA -0.639 57.296 58.000 -0.108 0.000 1.135 264 F CB 1.088 40.001 39.000 -0.145 0.000 1.120 264 F HN 0.630 nan 8.300 nan 0.000 0.495 265 R N 4.851 124.891 120.500 -0.767 0.000 2.483 265 R HA 0.651 5.511 4.340 0.867 0.000 0.303 265 R C -0.454 175.335 176.300 -0.851 0.000 0.987 265 R CA -0.115 55.662 56.100 -0.537 0.000 0.881 265 R CB 1.235 31.335 30.300 -0.334 0.000 1.177 265 R HN 0.979 nan 8.270 nan 0.000 0.451 266 G N 2.682 111.084 108.800 -0.665 0.000 2.288 266 G HA2 0.015 4.495 3.960 0.867 0.000 0.227 266 G HA3 0.015 4.495 3.960 0.867 0.000 0.227 266 G C -2.159 172.580 174.900 -0.267 0.000 1.339 266 G CA -0.808 43.696 45.100 -0.993 0.000 1.057 266 G HN 0.389 nan 8.290 nan 0.000 0.470 267 L N 1.184 122.366 121.223 -0.069 0.000 2.262 267 L HA 0.711 5.571 4.340 0.867 0.000 0.288 267 L C -0.652 176.257 176.870 0.065 0.000 1.035 267 L CA -0.588 54.242 54.840 -0.017 0.000 0.820 267 L CB 0.608 42.340 42.059 -0.544 0.000 1.204 267 L HN 0.603 nan 8.230 nan 0.000 0.424 268 L N 7.238 128.476 121.223 0.025 0.000 2.261 268 L HA 0.354 5.213 4.340 0.867 0.000 0.289 268 L C -0.844 176.012 176.870 -0.022 0.000 1.059 268 L CA -0.012 54.711 54.840 -0.196 0.000 0.816 268 L CB 0.760 42.520 42.059 -0.498 0.000 1.191 268 L HN 0.434 nan 8.230 nan 0.000 0.431 269 F N 6.334 126.172 119.950 -0.186 0.000 2.347 269 F HA 0.721 5.768 4.527 0.867 0.000 0.366 269 F C -0.208 175.653 175.800 0.101 0.000 1.107 269 F CA -1.727 56.169 58.000 -0.172 0.000 1.058 269 F CB 0.594 39.325 39.000 -0.449 0.000 1.236 269 F HN 0.569 nan 8.300 nan 0.000 0.456 270 A N 4.301 127.424 122.820 0.506 0.000 2.301 270 A HA 0.639 5.479 4.320 0.867 0.000 0.298 270 A C 0.440 178.156 177.584 0.220 0.000 1.185 270 A CA -0.149 52.018 52.037 0.217 0.000 0.830 270 A CB 0.116 19.219 19.000 0.172 0.000 1.112 270 A HN 1.079 nan 8.150 nan 0.000 0.508 271 G N 1.994 110.755 108.800 -0.065 0.000 2.349 271 G HA2 0.511 4.991 3.960 0.867 0.000 0.281 271 G HA3 0.511 4.991 3.960 0.867 0.000 0.281 271 G C -0.358 174.506 174.900 -0.061 0.000 1.182 271 G CA -0.199 44.899 45.100 -0.002 0.000 0.899 271 G HN 0.538 nan 8.290 nan 0.000 0.455 272 I N 2.704 123.272 120.570 -0.005 0.000 2.545 272 I HA 0.453 5.143 4.170 0.867 0.000 0.292 272 I C -0.417 175.667 176.117 -0.056 0.000 1.040 272 I CA -0.921 60.341 61.300 -0.064 0.000 1.068 272 I CB 1.968 39.927 38.000 -0.069 0.000 1.251 272 I HN 0.372 nan 8.210 nan 0.000 0.424 273 I N 6.488 127.007 120.570 -0.086 0.000 2.474 273 I HA 0.509 5.199 4.170 0.867 0.000 0.294 273 I C -1.044 175.026 176.117 -0.078 0.000 1.005 273 I CA -0.623 60.627 61.300 -0.083 0.000 1.113 273 I CB 1.892 39.825 38.000 -0.111 0.000 1.289 273 I HN 0.410 nan 8.210 nan 0.000 0.436 274 I N 7.690 128.223 120.570 -0.060 0.000 2.389 274 I HA 0.443 5.133 4.170 0.867 0.000 0.288 274 I C -0.620 175.471 176.117 -0.043 0.000 0.999 274 I CA -0.535 60.736 61.300 -0.049 0.000 1.129 274 I CB 1.616 39.598 38.000 -0.030 0.000 1.288 274 I HN 0.457 nan 8.210 nan 0.000 0.444 275 K N 4.636 125.011 120.400 -0.042 0.000 2.498 275 K HA 0.560 5.400 4.320 0.867 0.000 0.254 275 K C -0.067 176.518 176.600 -0.025 0.000 0.933 275 K CA -0.335 55.931 56.287 -0.034 0.000 0.806 275 K CB 1.864 34.337 32.500 -0.046 0.000 1.301 275 K HN 0.482 nan 8.250 nan 0.000 0.432 276 K N 2.066 122.456 120.400 -0.016 0.000 3.071 276 K HA -0.264 4.576 4.320 0.867 0.000 0.262 276 K C 0.110 176.704 176.600 -0.010 0.000 0.977 276 K CA 1.722 58.003 56.287 -0.010 0.000 0.721 276 K CB -2.759 29.735 32.500 -0.011 0.000 1.293 276 K HN 1.060 nan 8.250 nan 0.000 0.475 277 N N -1.084 117.611 118.700 -0.009 0.000 2.708 277 N HA -0.152 5.108 4.740 0.867 0.000 0.251 277 N C -0.720 174.782 175.510 -0.014 0.000 1.123 277 N CA 1.675 54.721 53.050 -0.007 0.000 0.739 277 N CB -0.335 38.152 38.487 0.000 0.000 1.113 277 N HN 0.896 nan 8.380 nan 0.000 0.561 278 E N -0.157 120.029 120.200 -0.024 0.000 2.224 278 E HA 0.422 5.292 4.350 0.867 0.000 0.265 278 E C -2.624 173.946 176.600 -0.050 0.000 0.878 278 E CA -1.537 54.843 56.400 -0.033 0.000 0.759 278 E CB 2.176 31.858 29.700 -0.029 0.000 1.164 278 E HN 0.158 nan 8.360 nan 0.000 0.414 279 P HA 0.342 nan 4.420 nan 0.000 0.290 279 P C -0.826 176.415 177.300 -0.098 0.000 1.276 279 P CA -0.560 62.485 63.100 -0.092 0.000 0.808 279 P CB 1.561 33.186 31.700 -0.126 0.000 0.966 280 K N 1.674 122.011 120.400 -0.105 0.000 2.318 280 K HA 0.486 5.326 4.320 0.867 0.000 0.249 280 K C -0.675 175.836 176.600 -0.148 0.000 0.942 280 K CA -1.171 55.048 56.287 -0.113 0.000 0.808 280 K CB 1.801 34.245 32.500 -0.094 0.000 1.189 280 K HN 0.293 nan 8.250 nan 0.000 0.428 281 L N 3.699 124.813 121.223 -0.180 0.000 2.313 281 L HA 0.172 5.032 4.340 0.867 0.000 0.282 281 L C 0.377 177.108 176.870 -0.231 0.000 1.092 281 L CA 0.328 55.012 54.840 -0.259 0.000 0.831 281 L CB 0.330 42.169 42.059 -0.366 0.000 1.159 281 L HN 0.733 nan 8.230 nan 0.000 0.442 282 L N 3.015 124.108 121.223 -0.216 0.000 2.127 282 L HA 0.256 5.116 4.340 0.867 0.000 0.203 282 L C 0.525 177.272 176.870 -0.205 0.000 1.080 282 L CA 0.615 55.351 54.840 -0.173 0.000 0.768 282 L CB -0.029 41.952 42.059 -0.130 0.000 0.924 282 L HN 0.700 nan 8.230 nan 0.000 0.444 283 E N -2.754 117.275 120.200 -0.286 0.000 2.389 283 E HA 0.278 5.148 4.350 0.867 0.000 0.281 283 E C -1.864 174.518 176.600 -0.363 0.000 1.111 283 E CA -0.679 55.556 56.400 -0.275 0.000 0.869 283 E CB 1.551 31.131 29.700 -0.201 0.000 1.259 283 E HN -0.201 nan 8.360 nan 0.000 0.434 284 Y N 0.990 121.173 120.300 -0.194 0.000 2.377 284 Y HA 0.457 4.929 4.550 -0.129 0.000 0.339 284 Y C -0.075 175.664 175.900 -0.267 0.000 1.011 284 Y CA -0.846 57.114 58.100 -0.233 0.000 1.093 284 Y CB 1.404 39.751 38.460 -0.188 0.000 1.201 284 Y HN 0.306 nan 8.280 nan 0.000 0.455 285 N N 1.219 119.816 118.700 -0.172 0.000 2.361 285 N HA 0.346 5.606 4.740 0.867 0.000 0.302 285 N C -0.036 175.462 175.510 -0.019 0.000 1.074 285 N CA -0.509 52.453 53.050 -0.147 0.000 0.850 285 N CB 2.186 40.481 38.487 -0.320 0.000 1.228 285 N HN 0.436 nan 8.380 nan 0.000 0.491 286 V N -0.698 119.249 119.914 0.055 0.000 3.170 286 V HA 0.492 5.132 4.120 0.867 0.000 0.354 286 V C -0.190 176.027 176.094 0.204 0.000 1.350 286 V CA -0.149 62.262 62.300 0.184 0.000 1.244 286 V CB -1.334 30.637 31.823 0.246 0.000 1.222 286 V HN 0.698 nan 8.190 nan 0.000 0.478 287 R N -2.136 118.450 120.500 0.144 0.000 2.752 287 R HA 0.583 5.443 4.340 0.867 0.000 0.277 287 R C -1.010 175.356 176.300 0.111 0.000 1.024 287 R CA -1.042 55.159 56.100 0.168 0.000 0.866 287 R CB -0.147 30.285 30.300 0.220 0.000 1.278 287 R HN -0.059 nan 8.270 nan 0.000 0.473 288 F N 0.664 120.696 119.950 0.137 0.000 2.602 288 F HA 0.412 5.469 4.527 0.882 0.000 0.367 288 F C 1.673 177.546 175.800 0.122 0.000 1.126 288 F CA 1.609 59.626 58.000 0.029 0.000 1.321 288 F CB 0.662 39.764 39.000 0.171 0.000 1.094 288 F HN 0.686 nan 8.300 nan 0.000 0.594 289 G N 1.689 110.616 108.800 0.211 0.000 2.395 289 G HA2 0.326 4.806 3.960 0.867 0.000 0.283 289 G HA3 0.326 4.806 3.960 0.867 0.000 0.283 289 G C -1.504 173.603 174.900 0.345 0.000 1.178 289 G CA -0.419 44.906 45.100 0.375 0.000 0.837 289 G HN 0.564 nan 8.290 nan 0.000 0.518 290 D N 1.678 122.260 120.400 0.303 0.000 2.481 290 D HA 0.384 5.544 4.640 0.867 0.000 0.246 290 D C -2.022 174.400 176.300 0.202 0.000 1.109 290 D CA -2.059 52.068 54.000 0.211 0.000 0.845 290 D CB 2.750 43.658 40.800 0.180 0.000 1.160 290 D HN 0.156 nan 8.370 nan 0.000 0.534 291 P HA 0.251 nan 4.420 nan 0.000 0.276 291 P C 0.210 177.546 177.300 0.060 0.000 1.585 291 P CA -0.044 63.113 63.100 0.095 0.000 1.162 291 P CB 0.878 32.614 31.700 0.061 0.000 1.556 292 E N -0.175 120.070 120.200 0.076 0.000 2.106 292 E HA -0.101 4.769 4.350 0.867 0.000 0.192 292 E C 1.819 178.329 176.600 -0.150 0.000 0.984 292 E CA 1.671 58.030 56.400 -0.069 0.000 0.806 292 E CB -1.151 28.460 29.700 -0.147 0.000 0.750 292 E HN 0.157 nan 8.360 nan 0.000 0.458 293 T N 1.006 115.597 114.554 0.061 0.000 2.699 293 T HA -0.230 4.640 4.350 0.867 0.000 0.268 293 T C 1.683 176.315 174.700 -0.113 0.000 1.036 293 T CA 1.614 63.754 62.100 0.066 0.000 1.147 293 T CB -0.294 68.711 68.868 0.228 0.000 0.862 293 T HN 0.134 nan 8.240 nan 0.000 0.446 294 Q N 0.674 120.430 119.800 -0.074 0.000 2.234 294 Q HA -0.029 4.831 4.340 0.867 0.000 0.206 294 Q C 2.503 178.430 176.000 -0.121 0.000 0.980 294 Q CA 1.406 57.152 55.803 -0.094 0.000 0.869 294 Q CB -0.165 28.529 28.738 -0.074 0.000 0.912 294 Q HN 0.375 nan 8.270 nan 0.000 0.436 295 S N -0.863 114.756 115.700 -0.134 0.000 2.470 295 S HA 0.155 5.145 4.470 0.867 0.000 0.222 295 S C 1.671 176.165 174.600 -0.177 0.000 1.024 295 S CA 0.167 58.294 58.200 -0.122 0.000 0.931 295 S CB 0.203 63.358 63.200 -0.075 0.000 0.791 295 S HN 0.254 nan 8.310 nan 0.000 0.513 296 I N 1.420 121.827 120.570 -0.271 0.000 2.339 296 I HA -0.049 4.641 4.170 0.867 0.000 0.245 296 I C 1.846 177.770 176.117 -0.321 0.000 1.096 296 I CA 0.841 61.951 61.300 -0.317 0.000 1.408 296 I CB -0.212 37.501 38.000 -0.479 0.000 1.092 296 I HN 0.199 nan 8.210 nan 0.000 0.423 297 L N 0.722 121.680 121.223 -0.442 0.000 2.079 297 L HA -0.148 4.712 4.340 0.867 0.000 0.210 297 L C -0.378 176.107 176.870 -0.642 0.000 1.081 297 L CA 1.457 55.841 54.840 -0.760 0.000 0.752 297 L CB -2.058 39.223 42.059 -1.296 0.000 0.896 297 L HN 0.194 nan 8.230 nan 0.000 0.433 298 P HA -0.155 nan 4.420 nan 0.000 0.219 298 P C 1.258 178.529 177.300 -0.048 0.000 1.146 298 P CA 1.345 64.441 63.100 -0.006 0.000 0.808 298 P CB -0.057 31.648 31.700 0.008 0.000 0.779 299 R N -1.577 118.859 120.500 -0.107 0.000 2.299 299 R HA 0.082 4.942 4.340 0.867 0.000 0.197 299 R C 0.353 176.611 176.300 -0.070 0.000 0.971 299 R CA -0.217 55.839 56.100 -0.074 0.000 1.030 299 R CB -0.465 29.787 30.300 -0.080 0.000 0.932 299 R HN 0.146 nan 8.270 nan 0.000 0.477 300 L N 1.924 123.085 121.223 -0.104 0.000 2.369 300 L HA 0.077 4.937 4.340 0.867 0.000 0.279 300 L C 0.493 177.354 176.870 -0.016 0.000 1.108 300 L CA 0.319 55.117 54.840 -0.069 0.000 0.852 300 L CB 0.764 42.751 42.059 -0.120 0.000 1.169 300 L HN -0.056 nan 8.230 nan 0.000 0.452 301 N N 1.299 119.999 118.700 -0.000 0.000 2.336 301 N HA 0.019 5.279 4.740 0.867 0.000 0.177 301 N C 0.299 175.826 175.510 0.028 0.000 1.018 301 N CA 0.362 53.420 53.050 0.014 0.000 0.878 301 N CB 0.039 38.532 38.487 0.010 0.000 0.997 301 N HN 0.608 nan 8.380 nan 0.000 0.433 302 S N 1.179 116.900 115.700 0.036 0.000 2.576 302 S HA -0.039 4.951 4.470 0.867 0.000 0.272 302 S C 0.113 174.760 174.600 0.077 0.000 1.352 302 S CA -0.421 57.810 58.200 0.053 0.000 1.021 302 S CB 0.605 63.841 63.200 0.061 0.000 0.887 302 S HN 0.201 nan 8.310 nan 0.000 0.542 303 D N 0.566 121.013 120.400 0.077 0.000 2.346 303 D HA 0.034 5.193 4.640 0.867 0.000 0.260 303 D C 0.527 176.914 176.300 0.145 0.000 1.252 303 D CA -0.342 53.714 54.000 0.093 0.000 0.895 303 D CB 0.106 40.939 40.800 0.055 0.000 1.097 303 D HN 0.378 nan 8.370 nan 0.000 0.489 304 F N 4.840 124.787 119.950 -0.004 0.000 2.102 304 F HA -0.158 4.887 4.527 0.863 0.000 0.298 304 F C 1.772 177.550 175.800 -0.037 0.000 1.105 304 F CA 0.928 58.915 58.000 -0.022 0.000 1.239 304 F CB -0.481 38.497 39.000 -0.036 0.000 0.991 304 F HN 0.446 nan 8.300 nan 0.000 0.474 305 L N 1.075 122.241 121.223 -0.094 0.000 2.046 305 L HA -0.183 4.677 4.340 0.867 0.000 0.208 305 L C 2.448 179.231 176.870 -0.145 0.000 1.077 305 L CA 2.114 56.822 54.840 -0.221 0.000 0.747 305 L CB -1.175 40.825 42.059 -0.099 0.000 0.896 305 L HN 0.235 nan 8.230 nan 0.000 0.432 306 K N -0.629 119.740 120.400 -0.052 0.000 2.063 306 K HA -0.193 4.647 4.320 0.867 0.000 0.208 306 K C 2.133 178.725 176.600 -0.013 0.000 1.048 306 K CA 1.936 58.212 56.287 -0.018 0.000 0.928 306 K CB -0.266 32.242 32.500 0.012 0.000 0.713 306 K HN 0.427 nan 8.250 nan 0.000 0.442 307 L N 0.969 122.187 121.223 -0.008 0.000 2.017 307 L HA -0.217 4.643 4.340 0.867 0.000 0.208 307 L C 2.433 179.305 176.870 0.003 0.000 1.073 307 L CA 1.109 55.967 54.840 0.031 0.000 0.745 307 L CB -0.411 41.706 42.059 0.095 0.000 0.894 307 L HN 0.234 nan 8.230 nan 0.000 0.432 308 L N -1.116 119.992 121.223 -0.192 0.000 2.042 308 L HA -0.237 4.623 4.340 0.867 0.000 0.210 308 L C 2.837 179.735 176.870 0.046 0.000 1.076 308 L CA 1.478 56.166 54.840 -0.253 0.000 0.749 308 L CB -0.638 41.032 42.059 -0.649 0.000 0.893 308 L HN 0.272 nan 8.230 nan 0.000 0.432 309 S N 0.109 115.801 115.700 -0.014 0.000 2.368 309 S HA -0.103 4.887 4.470 0.867 0.000 0.224 309 S C 2.020 176.659 174.600 0.066 0.000 1.029 309 S CA 0.967 59.186 58.200 0.032 0.000 0.988 309 S CB -0.178 63.022 63.200 0.000 0.000 0.838 309 S HN 0.299 nan 8.310 nan 0.000 0.462 310 L N 0.871 122.130 121.223 0.061 0.000 2.083 310 L HA -0.084 4.776 4.340 0.867 0.000 0.209 310 L C 2.801 179.725 176.870 0.090 0.000 1.083 310 L CA 1.557 56.436 54.840 0.065 0.000 0.752 310 L CB -1.084 41.011 42.059 0.059 0.000 0.899 310 L HN 0.346 nan 8.230 nan 0.000 0.433 311 T N -0.010 114.632 114.554 0.146 0.000 2.674 311 T HA -0.200 4.670 4.350 0.867 0.000 0.265 311 T C 2.019 176.770 174.700 0.084 0.000 1.039 311 T CA 1.445 63.641 62.100 0.159 0.000 1.150 311 T CB -0.305 68.770 68.868 0.344 0.000 0.864 311 T HN 0.449 nan 8.240 nan 0.000 0.427 312 A N 1.344 124.244 122.820 0.132 0.000 1.972 312 A HA -0.091 4.749 4.320 0.867 0.000 0.219 312 A C 2.176 179.770 177.584 0.018 0.000 1.169 312 A CA 1.483 53.550 52.037 0.050 0.000 0.635 312 A CB -0.399 18.670 19.000 0.116 0.000 0.810 312 A HN 0.445 nan 8.150 nan 0.000 0.446 313 K N -1.776 118.646 120.400 0.037 0.000 2.418 313 K HA 0.201 5.041 4.320 0.867 0.000 0.195 313 K C 0.953 177.567 176.600 0.023 0.000 1.035 313 K CA 0.496 56.797 56.287 0.025 0.000 1.003 313 K CB -0.011 32.507 32.500 0.029 0.000 0.793 313 K HN 0.663 nan 8.250 nan 0.000 0.494 314 G N 2.000 110.816 108.800 0.027 0.000 2.137 314 G HA2 -0.264 4.216 3.960 0.867 0.000 0.237 314 G HA3 -0.264 4.216 3.960 0.867 0.000 0.237 314 G C -0.054 174.871 174.900 0.042 0.000 1.002 314 G CA 0.040 45.160 45.100 0.034 0.000 0.702 314 G HN 0.278 nan 8.290 nan 0.000 0.515 315 K N -0.139 120.287 120.400 0.044 0.000 3.167 315 K HA 0.469 5.309 4.320 0.867 0.000 0.208 315 K C 1.227 177.855 176.600 0.047 0.000 1.159 315 K CA -0.460 55.852 56.287 0.041 0.000 1.018 315 K CB 0.355 32.876 32.500 0.036 0.000 0.927 315 K HN 0.326 nan 8.250 nan 0.000 0.476 316 L N -0.056 121.199 121.223 0.053 0.000 2.628 316 L HA 0.100 4.960 4.340 0.867 0.000 0.229 316 L C 1.935 178.832 176.870 0.044 0.000 1.137 316 L CA 0.112 54.987 54.840 0.057 0.000 0.909 316 L CB 0.171 42.274 42.059 0.074 0.000 1.137 316 L HN 0.491 nan 8.230 nan 0.000 0.470 317 G N 0.654 109.475 108.800 0.035 0.000 2.513 317 G HA2 -0.434 4.046 3.960 0.867 0.000 0.219 317 G HA3 -0.434 4.046 3.960 0.867 0.000 0.219 317 G C 1.352 176.264 174.900 0.020 0.000 1.160 317 G CA 1.317 46.432 45.100 0.024 0.000 0.767 317 G HN 0.520 nan 8.290 nan 0.000 0.571 318 N N 0.593 119.307 118.700 0.022 0.000 2.422 318 N HA 0.173 5.433 4.740 0.867 0.000 0.181 318 N C 1.100 176.623 175.510 0.023 0.000 1.080 318 N CA 0.686 53.748 53.050 0.019 0.000 0.893 318 N CB -0.090 38.408 38.487 0.018 0.000 0.973 318 N HN 0.402 nan 8.380 nan 0.000 0.456 319 E N -0.273 119.945 120.200 0.031 0.000 2.314 319 E HA 0.514 5.384 4.350 0.867 0.000 0.262 319 E C -0.819 175.804 176.600 0.038 0.000 1.093 319 E CA -0.230 56.191 56.400 0.036 0.000 0.908 319 E CB 1.510 31.237 29.700 0.046 0.000 1.091 319 E HN 0.265 nan 8.360 nan 0.000 0.425 320 S N -0.136 115.588 115.700 0.039 0.000 2.579 320 S HA 0.470 5.460 4.470 0.867 0.000 0.272 320 S C -1.228 173.398 174.600 0.043 0.000 1.141 320 S CA -0.686 57.537 58.200 0.039 0.000 0.843 320 S CB 1.393 64.611 63.200 0.029 0.000 1.122 320 S HN 0.181 nan 8.310 nan 0.000 0.468 321 V N 2.593 122.531 119.914 0.042 0.000 2.547 321 V HA 0.562 5.202 4.120 0.867 0.000 0.299 321 V C -0.049 176.061 176.094 0.025 0.000 1.040 321 V CA -0.546 61.779 62.300 0.041 0.000 0.913 321 V CB 1.644 33.494 31.823 0.045 0.000 0.992 321 V HN 0.869 nan 8.190 nan 0.000 0.449 322 E N 4.008 124.222 120.200 0.023 0.000 2.176 322 E HA 0.586 5.456 4.350 0.867 0.000 0.267 322 E C -1.646 174.956 176.600 0.002 0.000 0.893 322 E CA -0.534 55.873 56.400 0.012 0.000 0.761 322 E CB 1.498 31.206 29.700 0.014 0.000 1.133 322 E HN 0.564 nan 8.360 nan 0.000 0.409 323 L N 2.879 124.097 121.223 -0.007 0.000 2.334 323 L HA 0.383 5.243 4.340 0.867 0.000 0.273 323 L C 0.612 177.474 176.870 -0.014 0.000 1.013 323 L CA -0.822 54.006 54.840 -0.020 0.000 0.816 323 L CB 1.868 43.907 42.059 -0.033 0.000 1.278 323 L HN 0.605 nan 8.230 nan 0.000 0.431 324 S N 1.034 116.725 115.700 -0.016 0.000 2.626 324 S HA 0.278 5.268 4.470 0.867 0.000 0.257 324 S C 0.768 175.362 174.600 -0.009 0.000 1.288 324 S CA 0.238 58.432 58.200 -0.010 0.000 0.980 324 S CB 1.133 64.328 63.200 -0.009 0.000 0.975 324 S HN 0.659 nan 8.310 nan 0.000 0.577 325 K N -0.771 119.626 120.400 -0.005 0.000 2.404 325 K HA 0.422 5.262 4.320 0.867 0.000 0.194 325 K C 0.961 177.559 176.600 -0.003 0.000 1.023 325 K CA 0.616 56.901 56.287 -0.002 0.000 1.094 325 K CB -1.509 30.991 32.500 -0.001 0.000 0.841 325 K HN 1.087 nan 8.250 nan 0.000 0.523 326 K N 0.376 120.772 120.400 -0.006 0.000 2.219 326 K HA 0.727 5.567 4.320 0.867 0.000 0.258 326 K C 0.433 177.031 176.600 -0.004 0.000 1.008 326 K CA 0.020 56.303 56.287 -0.007 0.000 0.928 326 K CB 0.492 32.986 32.500 -0.009 0.000 0.983 326 K HN 0.900 nan 8.250 nan 0.000 0.484 327 A N 0.042 122.859 122.820 -0.004 0.000 2.312 327 A HA 0.773 5.613 4.320 0.867 0.000 0.326 327 A C 0.093 177.676 177.584 -0.001 0.000 1.172 327 A CA 0.010 52.050 52.037 0.005 0.000 0.821 327 A CB 0.713 19.703 19.000 -0.017 0.000 1.166 327 A HN 1.824 nan 8.150 nan 0.000 0.493 328 A N 1.381 124.210 122.820 0.016 0.000 2.454 328 A HA 0.839 5.678 4.320 0.867 0.000 0.302 328 A C -1.099 176.505 177.584 0.032 0.000 1.079 328 A CA -0.516 51.519 52.037 -0.004 0.000 0.731 328 A CB 1.353 20.334 19.000 -0.032 0.000 1.299 328 A HN 1.674 nan 8.150 nan 0.000 0.413 329 L N 1.061 122.279 121.223 -0.007 0.000 2.513 329 L HA 0.666 5.526 4.340 0.867 0.000 0.261 329 L C -1.483 175.343 176.870 -0.074 0.000 0.945 329 L CA -0.393 54.454 54.840 0.012 0.000 0.848 329 L CB 1.801 43.858 42.059 -0.003 0.000 1.334 329 L HN 0.967 nan 8.230 nan 0.000 0.407 330 C N 5.008 124.265 119.300 -0.071 0.000 2.369 330 C HA 0.816 5.796 4.460 0.867 0.000 0.322 330 C C -0.630 174.258 174.990 -0.171 0.000 1.258 330 C CA -0.368 58.572 59.018 -0.130 0.000 1.487 330 C CB 1.000 28.685 27.740 -0.092 0.000 2.165 330 C HN 0.594 nan 8.230 nan 0.000 0.483 331 V N 7.005 126.759 119.914 -0.267 0.000 2.398 331 V HA 0.450 5.090 4.120 0.867 0.000 0.286 331 V C 0.052 176.009 176.094 -0.229 0.000 1.026 331 V CA -0.429 61.693 62.300 -0.297 0.000 0.868 331 V CB 1.549 33.051 31.823 -0.535 0.000 0.982 331 V HN 0.733 nan 8.190 nan 0.000 0.443 332 V N 5.566 125.401 119.914 -0.132 0.000 2.465 332 V HA 0.376 5.016 4.120 0.867 0.000 0.279 332 V C -0.017 176.044 176.094 -0.055 0.000 1.045 332 V CA -0.458 61.787 62.300 -0.092 0.000 0.938 332 V CB 1.776 33.578 31.823 -0.036 0.000 0.986 332 V HN 0.636 nan 8.190 nan 0.000 0.467 333 V N 4.327 124.213 119.914 -0.048 0.000 2.347 333 V HA 0.761 5.401 4.120 0.867 0.000 0.280 333 V C 0.429 176.567 176.094 0.073 0.000 1.021 333 V CA -0.437 61.906 62.300 0.071 0.000 0.847 333 V CB 1.138 33.050 31.823 0.148 0.000 0.990 333 V HN 0.986 nan 8.190 nan 0.000 0.444 334 A N 3.597 126.427 122.820 0.016 0.000 2.311 334 A HA 0.786 5.626 4.320 0.867 0.000 0.334 334 A C 0.292 177.841 177.584 -0.058 0.000 1.139 334 A CA -0.509 51.466 52.037 -0.103 0.000 0.830 334 A CB 1.076 19.988 19.000 -0.147 0.000 1.234 334 A HN 0.695 nan 8.150 nan 0.000 0.483 335 S N 0.676 116.358 115.700 -0.030 0.000 2.531 335 S HA 0.217 5.207 4.470 0.867 0.000 0.279 335 S C 0.570 175.194 174.600 0.041 0.000 1.305 335 S CA -0.342 57.883 58.200 0.042 0.000 1.058 335 S CB 0.298 63.608 63.200 0.183 0.000 0.899 335 S HN 0.635 nan 8.310 nan 0.000 0.493 336 R N 1.357 121.827 120.500 -0.051 0.000 2.504 336 R HA 0.231 5.091 4.340 0.867 0.000 0.291 336 R C 1.374 177.750 176.300 0.127 0.000 0.974 336 R CA 1.343 57.441 56.100 -0.003 0.000 1.077 336 R CB -0.377 29.880 30.300 -0.071 0.000 0.926 336 R HN 0.994 nan 8.270 nan 0.000 0.407 337 G N 3.009 111.891 108.800 0.137 0.000 2.339 337 G HA2 -0.318 4.162 3.960 0.867 0.000 0.209 337 G HA3 -0.318 4.162 3.960 0.867 0.000 0.209 337 G C -0.265 174.766 174.900 0.218 0.000 1.015 337 G CA 0.026 45.225 45.100 0.165 0.000 0.635 337 G HN 0.689 nan 8.290 nan 0.000 0.499 338 Y N 4.637 125.025 120.300 0.147 0.000 2.702 338 Y HA 0.378 5.447 4.550 0.865 0.000 0.336 338 Y C -0.661 175.292 175.900 0.087 0.000 1.235 338 Y CA -0.089 58.084 58.100 0.122 0.000 1.492 338 Y CB 1.025 39.490 38.460 0.008 0.000 1.308 338 Y HN 0.105 nan 8.280 nan 0.000 0.589 339 P HA 0.098 nan 4.420 nan 0.000 0.245 339 P C 0.443 177.635 177.300 -0.179 0.000 1.212 339 P CA 0.687 63.308 63.100 -0.798 0.000 0.774 339 P CB 0.107 31.435 31.700 -0.621 0.000 0.999 340 G N 0.270 109.058 108.800 -0.020 0.000 2.546 340 G HA2 0.405 4.885 3.960 0.867 0.000 0.239 340 G HA3 0.405 4.885 3.960 0.867 0.000 0.239 340 G C -0.270 174.723 174.900 0.154 0.000 1.476 340 G CA -0.177 44.953 45.100 0.050 0.000 1.064 340 G HN 0.264 nan 8.290 nan 0.000 0.561 341 E N -1.112 119.139 120.200 0.084 0.000 2.376 341 E HA 0.489 5.359 4.350 0.867 0.000 0.266 341 E C -0.534 176.132 176.600 0.110 0.000 1.009 341 E CA -0.135 56.283 56.400 0.029 0.000 0.902 341 E CB -0.121 29.564 29.700 -0.023 0.000 0.972 341 E HN 0.757 nan 8.360 nan 0.000 0.439 342 Y N -2.065 118.298 120.300 0.105 0.000 2.605 342 Y HA 0.796 5.866 4.550 0.866 0.000 0.343 342 Y C 0.153 176.119 175.900 0.110 0.000 1.036 342 Y CA -1.172 57.001 58.100 0.121 0.000 1.065 342 Y CB 0.879 39.444 38.460 0.176 0.000 1.288 342 Y HN 0.560 nan 8.280 nan 0.000 0.481 343 K N 0.847 121.406 120.400 0.264 0.000 2.234 343 K HA 0.739 5.579 4.320 0.867 0.000 0.282 343 K C -0.340 176.452 176.600 0.320 0.000 1.039 343 K CA -0.169 56.236 56.287 0.197 0.000 0.928 343 K CB -0.118 32.491 32.500 0.181 0.000 1.039 343 K HN 1.160 nan 8.250 nan 0.000 0.470 344 K N 1.153 121.680 120.400 0.212 0.000 2.139 344 K HA 0.602 5.441 4.320 0.867 0.000 0.243 344 K C 0.601 177.306 176.600 0.176 0.000 0.983 344 K CA 0.053 56.484 56.287 0.240 0.000 0.890 344 K CB 0.253 32.865 32.500 0.187 0.000 1.090 344 K HN 0.992 nan 8.250 nan 0.000 0.445 345 N N -1.145 117.650 118.700 0.157 0.000 2.878 345 N HA -0.142 5.118 4.740 0.867 0.000 0.247 345 N C -0.045 175.545 175.510 0.133 0.000 1.021 345 N CA 1.188 54.307 53.050 0.116 0.000 0.873 345 N CB -1.698 36.842 38.487 0.088 0.000 1.128 345 N HN 0.742 nan 8.380 nan 0.000 0.571 346 S N 0.504 116.325 115.700 0.202 0.000 2.531 346 S HA 0.448 5.438 4.470 0.867 0.000 0.279 346 S C 0.608 175.296 174.600 0.147 0.000 1.305 346 S CA -0.534 57.829 58.200 0.271 0.000 1.058 346 S CB 0.439 63.964 63.200 0.541 0.000 0.899 346 S HN 0.209 nan 8.310 nan 0.000 0.493 347 I N 5.542 126.192 120.570 0.133 0.000 2.471 347 I HA 0.236 4.926 4.170 0.867 0.000 0.286 347 I C -0.222 175.858 176.117 -0.062 0.000 1.079 347 I CA 0.014 61.336 61.300 0.036 0.000 1.398 347 I CB 0.622 38.663 38.000 0.068 0.000 1.403 347 I HN 0.532 nan 8.210 nan 0.000 0.530 348 I N 6.694 127.134 120.570 -0.215 0.000 2.362 348 I HA 0.313 5.003 4.170 0.867 0.000 0.289 348 I C -0.378 175.707 176.117 -0.052 0.000 0.994 348 I CA -0.337 60.740 61.300 -0.372 0.000 1.158 348 I CB 1.101 38.694 38.000 -0.679 0.000 1.315 348 I HN 0.576 nan 8.210 nan 0.000 0.451 349 N N 3.327 122.052 118.700 0.041 0.000 2.370 349 N HA 0.676 5.936 4.740 0.867 0.000 0.303 349 N C 0.656 176.209 175.510 0.071 0.000 1.103 349 N CA -0.003 53.094 53.050 0.078 0.000 0.848 349 N CB 1.914 40.457 38.487 0.093 0.000 1.235 349 N HN 0.881 nan 8.380 nan 0.000 0.496 350 G N 0.225 109.063 108.800 0.063 0.000 2.213 350 G HA2 -0.244 4.236 3.960 0.867 0.000 0.226 350 G HA3 -0.244 4.236 3.960 0.867 0.000 0.226 350 G C 0.803 175.704 174.900 0.003 0.000 0.992 350 G CA -0.078 45.046 45.100 0.039 0.000 0.632 350 G HN 0.518 nan 8.290 nan 0.000 0.511 351 I N 1.001 121.564 120.570 -0.012 0.000 2.208 351 I HA -0.140 4.550 4.170 0.867 0.000 0.245 351 I C 2.632 178.733 176.117 -0.025 0.000 1.097 351 I CA 2.140 63.382 61.300 -0.097 0.000 1.363 351 I CB -0.176 37.681 38.000 -0.239 0.000 1.051 351 I HN 0.282 nan 8.210 nan 0.000 0.413 352 E N 0.717 120.960 120.200 0.072 0.000 2.072 352 E HA -0.175 4.695 4.350 0.867 0.000 0.191 352 E C 1.893 178.514 176.600 0.035 0.000 0.985 352 E CA 1.033 57.484 56.400 0.086 0.000 0.801 352 E CB -0.274 29.501 29.700 0.125 0.000 0.750 352 E HN 0.404 nan 8.360 nan 0.000 0.452 353 N N 0.522 119.237 118.700 0.024 0.000 2.104 353 N HA -0.140 5.120 4.740 0.867 0.000 0.190 353 N C 1.815 177.315 175.510 -0.017 0.000 1.024 353 N CA 1.055 54.109 53.050 0.007 0.000 0.853 353 N CB -0.197 38.297 38.487 0.012 0.000 1.008 353 N HN 0.229 nan 8.380 nan 0.000 0.424 354 I N 1.228 121.774 120.570 -0.040 0.000 2.286 354 I HA -0.167 4.523 4.170 0.867 0.000 0.245 354 I C 1.839 177.910 176.117 -0.076 0.000 1.104 354 I CA 0.963 62.219 61.300 -0.073 0.000 1.397 354 I CB -0.215 37.715 38.000 -0.116 0.000 1.072 354 I HN 0.103 nan 8.210 nan 0.000 0.417 355 E N 1.051 121.213 120.200 -0.064 0.000 2.333 355 E HA -0.212 4.658 4.350 0.867 0.000 0.198 355 E C 2.327 178.911 176.600 -0.027 0.000 1.007 355 E CA 1.250 57.621 56.400 -0.048 0.000 0.845 355 E CB -0.092 29.601 29.700 -0.011 0.000 0.766 355 E HN 0.506 nan 8.360 nan 0.000 0.507 356 K N 0.799 121.189 120.400 -0.017 0.000 2.432 356 K HA 0.052 4.892 4.320 0.867 0.000 0.196 356 K C 0.898 177.486 176.600 -0.020 0.000 1.038 356 K CA 0.493 56.775 56.287 -0.010 0.000 0.986 356 K CB -0.603 31.897 32.500 -0.000 0.000 0.782 356 K HN 0.050 nan 8.250 nan 0.000 0.485 357 L N 1.267 122.470 121.223 -0.034 0.000 2.367 357 L HA 0.168 5.028 4.340 0.867 0.000 0.275 357 L C -1.163 175.682 176.870 -0.042 0.000 1.129 357 L CA -1.753 53.065 54.840 -0.038 0.000 0.839 357 L CB 1.443 43.472 42.059 -0.051 0.000 1.133 357 L HN 0.139 nan 8.230 nan 0.000 0.453 358 P HA -0.059 nan 4.420 nan 0.000 0.226 358 P C 0.602 177.878 177.300 -0.039 0.000 1.161 358 P CA 0.821 63.903 63.100 -0.030 0.000 0.804 358 P CB 0.071 31.760 31.700 -0.018 0.000 0.829 359 N N 0.687 119.363 118.700 -0.040 0.000 2.461 359 N HA 0.019 5.279 4.740 0.867 0.000 0.188 359 N C 0.539 176.007 175.510 -0.069 0.000 1.134 359 N CA 0.248 53.272 53.050 -0.043 0.000 0.878 359 N CB -0.307 38.163 38.487 -0.027 0.000 0.972 359 N HN 0.134 nan 8.380 nan 0.000 0.456 360 V N -2.714 117.144 119.914 -0.092 0.000 3.040 360 V HA 0.521 5.161 4.120 0.867 0.000 0.312 360 V C -0.854 175.140 176.094 -0.168 0.000 1.115 360 V CA -1.196 61.026 62.300 -0.132 0.000 0.998 360 V CB 1.998 33.736 31.823 -0.141 0.000 1.042 360 V HN 0.191 nan 8.190 nan 0.000 0.433 361 Q N 2.534 122.202 119.800 -0.220 0.000 2.331 361 Q HA 0.680 5.540 4.340 0.867 0.000 0.267 361 Q C -1.834 173.990 176.000 -0.293 0.000 1.006 361 Q CA -0.713 54.919 55.803 -0.285 0.000 0.818 361 Q CB 2.401 30.896 28.738 -0.406 0.000 1.276 361 Q HN 0.978 nan 8.270 nan 0.000 0.450 362 L N 5.191 126.242 121.223 -0.287 0.000 2.275 362 L HA 0.496 5.356 4.340 0.867 0.000 0.288 362 L C -1.501 175.143 176.870 -0.376 0.000 1.046 362 L CA -0.570 54.078 54.840 -0.320 0.000 0.805 362 L CB 0.780 42.654 42.059 -0.307 0.000 1.193 362 L HN 0.715 nan 8.230 nan 0.000 0.426 363 L N 4.727 125.720 121.223 -0.384 0.000 2.317 363 L HA 0.412 5.272 4.340 0.867 0.000 0.281 363 L C -0.267 176.494 176.870 -0.182 0.000 1.024 363 L CA -0.811 53.834 54.840 -0.325 0.000 0.810 363 L CB 1.372 43.247 42.059 -0.307 0.000 1.240 363 L HN 0.540 nan 8.230 nan 0.000 0.427 364 H N 3.003 122.161 119.070 0.147 0.000 3.014 364 H HA 0.178 5.253 4.556 0.866 0.000 0.266 364 H C 0.610 175.919 175.328 -0.031 0.000 1.455 364 H CA -0.078 55.929 56.048 -0.069 0.000 1.402 364 H CB 1.207 30.858 29.762 -0.183 0.000 1.626 364 H HN 0.836 nan 8.280 nan 0.000 0.520 365 A N 2.277 125.087 122.820 -0.018 0.000 1.970 365 A HA 0.094 4.934 4.320 0.867 0.000 0.216 365 A C 1.807 179.383 177.584 -0.012 0.000 1.170 365 A CA 1.113 53.144 52.037 -0.010 0.000 0.645 365 A CB 0.393 19.359 19.000 -0.057 0.000 0.816 365 A HN 0.644 nan 8.150 nan 0.000 0.447 366 G N -0.157 108.623 108.800 -0.033 0.000 5.528 366 G HA2 0.398 4.878 3.960 0.867 0.000 0.194 366 G HA3 0.398 4.878 3.960 0.867 0.000 0.194 366 G C -0.023 174.874 174.900 -0.005 0.000 0.679 366 G CA 0.436 45.526 45.100 -0.018 0.000 0.640 366 G HN 0.566 nan 8.290 nan 0.000 0.397 367 T N -1.437 113.133 114.554 0.027 0.000 2.944 367 T HA 0.852 5.722 4.350 0.867 0.000 0.284 367 T C -0.048 174.758 174.700 0.177 0.000 1.010 367 T CA -0.821 61.328 62.100 0.082 0.000 1.025 367 T CB 2.535 71.465 68.868 0.103 0.000 1.079 367 T HN 0.752 nan 8.240 nan 0.000 0.516 368 R N -0.465 120.188 120.500 0.256 0.000 2.752 368 R HA 0.605 5.465 4.340 0.867 0.000 0.271 368 R C -1.325 175.115 176.300 0.232 0.000 1.026 368 R CA -1.226 55.017 56.100 0.240 0.000 0.901 368 R CB 1.236 31.609 30.300 0.120 0.000 1.243 368 R HN 0.385 nan 8.270 nan 0.000 0.463 369 R N 1.314 121.837 120.500 0.039 0.000 2.254 369 R HA 0.251 5.111 4.340 0.867 0.000 0.318 369 R C -0.893 175.346 176.300 -0.102 0.000 1.031 369 R CA -0.673 55.319 56.100 -0.180 0.000 0.905 369 R CB 1.297 31.383 30.300 -0.358 0.000 1.050 369 R HN 0.703 nan 8.270 nan 0.000 0.456 370 E N 1.334 121.472 120.200 -0.104 0.000 2.220 370 E HA 0.401 5.271 4.350 0.867 0.000 0.256 370 E C 0.504 177.050 176.600 -0.090 0.000 0.881 370 E CA 0.176 56.538 56.400 -0.064 0.000 0.766 370 E CB 1.038 30.726 29.700 -0.020 0.000 1.187 370 E HN 0.744 nan 8.360 nan 0.000 0.419 371 G N 5.082 113.829 108.800 -0.089 0.000 2.629 371 G HA2 -0.396 4.084 3.960 0.867 0.000 0.313 371 G HA3 -0.396 4.084 3.960 0.867 0.000 0.313 371 G C 0.725 175.539 174.900 -0.143 0.000 1.217 371 G CA 0.400 45.444 45.100 -0.093 0.000 0.994 371 G HN 0.591 nan 8.290 nan 0.000 0.549 372 N N 2.492 121.113 118.700 -0.132 0.000 2.270 372 N HA 0.105 5.365 4.740 0.867 0.000 0.198 372 N C 0.274 175.660 175.510 -0.207 0.000 1.117 372 N CA 0.329 53.279 53.050 -0.167 0.000 0.845 372 N CB -0.095 38.327 38.487 -0.108 0.000 0.980 372 N HN 0.562 nan 8.380 nan 0.000 0.486 373 N N -0.968 117.617 118.700 -0.192 0.000 2.443 373 N HA 0.288 5.547 4.740 0.867 0.000 0.293 373 N C -0.989 174.383 175.510 -0.229 0.000 1.159 373 N CA -0.601 52.352 53.050 -0.161 0.000 0.904 373 N CB 1.180 39.635 38.487 -0.052 0.000 1.214 373 N HN 0.045 nan 8.380 nan 0.000 0.513 374 W N 1.479 122.745 121.300 -0.057 0.000 2.322 374 W HA 0.455 5.635 4.660 0.868 0.000 0.307 374 W C -0.098 176.342 176.519 -0.131 0.000 1.220 374 W CA -0.643 56.656 57.345 -0.077 0.000 1.210 374 W CB 0.719 30.135 29.460 -0.072 0.000 1.223 374 W HN 0.134 nan 8.180 nan 0.000 0.511 375 V N 0.732 120.731 119.914 0.142 0.000 3.001 375 V HA 0.664 5.303 4.120 0.867 0.000 0.314 375 V C 0.114 176.202 176.094 -0.011 0.000 1.099 375 V CA -1.333 60.977 62.300 0.017 0.000 0.989 375 V CB 1.235 33.085 31.823 0.046 0.000 1.040 375 V HN 0.515 nan 8.190 nan 0.000 0.434 376 S N 0.296 115.972 115.700 -0.040 0.000 2.562 376 S HA 0.409 5.399 4.470 0.867 0.000 0.281 376 S C 0.002 174.677 174.600 0.125 0.000 1.333 376 S CA 0.669 58.887 58.200 0.031 0.000 1.052 376 S CB 0.930 64.274 63.200 0.239 0.000 0.884 376 S HN 1.136 nan 8.310 nan 0.000 0.506 377 D N 0.121 120.595 120.400 0.124 0.000 2.523 377 D HA 0.266 5.426 4.640 0.867 0.000 0.269 377 D C -0.301 176.102 176.300 0.172 0.000 1.374 377 D CA 0.018 54.110 54.000 0.152 0.000 0.820 377 D CB 0.853 41.719 40.800 0.110 0.000 1.211 377 D HN 0.509 nan 8.370 nan 0.000 0.502 378 S N -2.542 113.225 115.700 0.113 0.000 2.655 378 S HA 0.523 5.513 4.470 0.867 0.000 0.266 378 S C 0.863 175.156 174.600 -0.512 0.000 1.149 378 S CA -0.145 58.044 58.200 -0.018 0.000 0.818 378 S CB 0.676 63.865 63.200 -0.018 0.000 1.130 378 S HN 0.015 nan 8.310 nan 0.000 0.476 379 G N 0.813 109.155 108.800 -0.764 0.000 2.402 379 G HA2 0.068 4.548 3.960 0.867 0.000 0.216 379 G HA3 0.068 4.548 3.960 0.867 0.000 0.216 379 G C 0.190 174.541 174.900 -0.916 0.000 1.162 379 G CA 0.493 44.946 45.100 -1.077 0.000 0.777 379 G HN 0.580 nan 8.290 nan 0.000 0.539 380 R N -0.093 120.020 120.500 -0.644 0.000 2.255 380 R HA 0.473 5.332 4.340 0.867 0.000 0.326 380 R C 0.070 176.247 176.300 -0.206 0.000 0.986 380 R CA -0.467 55.374 56.100 -0.432 0.000 0.847 380 R CB 2.218 32.315 30.300 -0.339 0.000 1.111 380 R HN 0.076 nan 8.270 nan 0.000 0.452 381 V N 3.627 123.469 119.914 -0.119 0.000 3.013 381 V HA 0.239 4.879 4.120 0.867 0.000 0.238 381 V C 0.591 176.594 176.094 -0.152 0.000 1.161 381 V CA 0.670 62.916 62.300 -0.090 0.000 1.170 381 V CB 0.407 32.224 31.823 -0.009 0.000 0.917 381 V HN 0.580 nan 8.190 nan 0.000 0.478 382 I N 0.654 121.143 120.570 -0.136 0.000 2.730 382 I HA 0.471 5.160 4.170 0.867 0.000 0.298 382 I C -1.199 174.803 176.117 -0.192 0.000 1.089 382 I CA -0.541 60.625 61.300 -0.223 0.000 1.041 382 I CB 2.358 40.222 38.000 -0.226 0.000 1.235 382 I HN 0.117 nan 8.210 nan 0.000 0.423 383 N N 3.817 122.382 118.700 -0.227 0.000 2.314 383 N HA 0.585 5.844 4.740 0.867 0.000 0.304 383 N C -1.149 174.199 175.510 -0.271 0.000 1.073 383 N CA -0.495 52.423 53.050 -0.219 0.000 0.822 383 N CB 2.726 41.104 38.487 -0.181 0.000 1.280 383 N HN 0.145 nan 8.380 nan 0.000 0.489 384 V N 1.679 121.420 119.914 -0.289 0.000 2.448 384 V HA 0.488 5.128 4.120 0.867 0.000 0.295 384 V C -0.296 175.634 176.094 -0.273 0.000 1.025 384 V CA -0.699 61.422 62.300 -0.298 0.000 0.859 384 V CB 1.824 33.444 31.823 -0.339 0.000 0.988 384 V HN 0.330 nan 8.190 nan 0.000 0.431 385 V N 3.892 123.661 119.914 -0.242 0.000 2.604 385 V HA 0.951 5.591 4.120 0.867 0.000 0.305 385 V C 0.163 176.152 176.094 -0.176 0.000 1.043 385 V CA -0.311 61.869 62.300 -0.200 0.000 0.888 385 V CB 1.673 33.381 31.823 -0.192 0.000 0.995 385 V HN 1.039 nan 8.190 nan 0.000 0.429 386 A N 3.875 126.611 122.820 -0.141 0.000 2.532 386 A HA 0.912 5.752 4.320 0.867 0.000 0.290 386 A C -1.121 176.420 177.584 -0.070 0.000 1.143 386 A CA -0.667 51.306 52.037 -0.106 0.000 0.728 386 A CB 2.278 21.217 19.000 -0.102 0.000 1.317 386 A HN 0.719 nan 8.150 nan 0.000 0.414 387 Q N -0.658 119.112 119.800 -0.050 0.000 2.397 387 Q HA 0.635 5.495 4.340 0.867 0.000 0.275 387 Q C -0.419 175.568 176.000 -0.021 0.000 1.090 387 Q CA -0.411 55.373 55.803 -0.032 0.000 0.809 387 Q CB 2.435 31.158 28.738 -0.026 0.000 1.362 387 Q HN 1.327 nan 8.270 nan 0.000 0.431 388 G N 0.809 109.599 108.800 -0.016 0.000 2.687 388 G HA2 0.186 4.666 3.960 0.867 0.000 0.291 388 G HA3 0.186 4.666 3.960 0.867 0.000 0.291 388 G C -0.377 174.516 174.900 -0.011 0.000 1.420 388 G CA -0.453 44.640 45.100 -0.011 0.000 0.796 388 G HN 0.590 nan 8.290 nan 0.000 0.485 389 E N -0.523 119.670 120.200 -0.011 0.000 2.274 389 E HA -0.026 4.844 4.350 0.867 0.000 0.194 389 E C 0.578 177.170 176.600 -0.013 0.000 0.996 389 E CA 1.135 57.529 56.400 -0.011 0.000 0.840 389 E CB 0.038 29.732 29.700 -0.011 0.000 0.772 389 E HN 0.577 nan 8.360 nan 0.000 0.491 390 N N -1.569 117.120 118.700 -0.018 0.000 2.732 390 N HA 0.076 5.336 4.740 0.867 0.000 0.259 390 N C 0.236 175.723 175.510 -0.038 0.000 1.402 390 N CA -0.637 52.398 53.050 -0.025 0.000 0.829 390 N CB 0.621 39.093 38.487 -0.025 0.000 1.495 390 N HN -0.167 nan 8.380 nan 0.000 0.511 391 L N 0.187 121.370 121.223 -0.067 0.000 2.046 391 L HA 0.140 5.000 4.340 0.867 0.000 0.208 391 L C 2.098 178.923 176.870 -0.075 0.000 1.077 391 L CA 2.401 57.170 54.840 -0.118 0.000 0.747 391 L CB -1.107 40.803 42.059 -0.248 0.000 0.896 391 L HN 0.834 nan 8.230 nan 0.000 0.432 392 A N -1.536 121.256 122.820 -0.048 0.000 1.940 392 A HA -0.255 4.585 4.320 0.867 0.000 0.219 392 A C 2.546 180.148 177.584 0.030 0.000 1.176 392 A CA 2.039 54.072 52.037 -0.006 0.000 0.631 392 A CB -1.117 17.875 19.000 -0.013 0.000 0.814 392 A HN 0.566 nan 8.150 nan 0.000 0.446 393 S N -0.518 115.188 115.700 0.010 0.000 2.368 393 S HA 0.025 5.015 4.470 0.867 0.000 0.224 393 S C 2.177 176.811 174.600 0.056 0.000 1.029 393 S CA 1.466 59.685 58.200 0.031 0.000 0.988 393 S CB -0.478 62.723 63.200 0.002 0.000 0.838 393 S HN 0.821 nan 8.310 nan 0.000 0.462 394 A N 1.627 124.457 122.820 0.016 0.000 1.902 394 A HA -0.086 4.754 4.320 0.867 0.000 0.217 394 A C 2.151 179.738 177.584 0.005 0.000 1.181 394 A CA 1.872 53.907 52.037 -0.004 0.000 0.623 394 A CB -0.770 18.214 19.000 -0.026 0.000 0.818 394 A HN 0.659 nan 8.150 nan 0.000 0.443 395 K N -1.108 119.315 120.400 0.038 0.000 2.002 395 K HA -0.280 4.560 4.320 0.867 0.000 0.209 395 K C 2.046 178.765 176.600 0.199 0.000 1.048 395 K CA 1.975 58.330 56.287 0.113 0.000 0.930 395 K CB -0.413 32.174 32.500 0.145 0.000 0.714 395 K HN 0.649 nan 8.250 nan 0.000 0.438 396 H N 0.473 119.599 119.070 0.093 0.000 2.353 396 H HA -0.125 4.951 4.556 0.866 0.000 0.298 396 H C 2.043 177.413 175.328 0.070 0.000 1.103 396 H CA 2.377 58.483 56.048 0.097 0.000 1.293 396 H CB 0.095 29.886 29.762 0.047 0.000 1.372 396 H HN 0.359 nan 8.280 nan 0.000 0.501 397 Q N -0.421 119.416 119.800 0.063 0.000 2.079 397 Q HA -0.079 4.781 4.340 0.867 0.000 0.200 397 Q C 2.626 178.557 176.000 -0.115 0.000 0.974 397 Q CA 1.000 56.788 55.803 -0.026 0.000 0.840 397 Q CB -0.116 28.626 28.738 0.007 0.000 0.898 397 Q HN 0.611 nan 8.270 nan 0.000 0.430 398 A N 0.428 123.158 122.820 -0.150 0.000 1.865 398 A HA -0.223 4.617 4.320 0.867 0.000 0.217 398 A C 1.788 179.164 177.584 -0.348 0.000 1.191 398 A CA 1.513 53.372 52.037 -0.297 0.000 0.623 398 A CB -1.076 17.672 19.000 -0.421 0.000 0.826 398 A HN 0.433 nan 8.150 nan 0.000 0.444 399 Y N -0.300 119.917 120.300 -0.138 0.000 2.293 399 Y HA -0.035 5.034 4.550 0.866 0.000 0.291 399 Y C 2.881 178.705 175.900 -0.126 0.000 1.137 399 Y CA 0.736 58.772 58.100 -0.106 0.000 1.202 399 Y CB -0.254 38.204 38.460 -0.004 0.000 0.990 399 Y HN 0.361 nan 8.280 nan 0.000 0.537 400 A N 0.272 123.032 122.820 -0.099 0.000 1.877 400 A HA -0.179 4.661 4.320 0.867 0.000 0.216 400 A C 2.426 179.962 177.584 -0.080 0.000 1.186 400 A CA 1.783 53.736 52.037 -0.139 0.000 0.620 400 A CB -1.219 17.627 19.000 -0.256 0.000 0.822 400 A HN 0.407 nan 8.150 nan 0.000 0.443 401 A N -0.270 122.483 122.820 -0.111 0.000 1.902 401 A HA -0.074 4.766 4.320 0.867 0.000 0.217 401 A C 2.131 179.647 177.584 -0.112 0.000 1.181 401 A CA 1.528 53.497 52.037 -0.112 0.000 0.623 401 A CB -0.662 18.248 19.000 -0.150 0.000 0.818 401 A HN 0.476 nan 8.150 nan 0.000 0.443 402 L N -0.313 120.816 121.223 -0.157 0.000 2.265 402 L HA -0.183 4.677 4.340 0.867 0.000 0.215 402 L C 1.571 178.448 176.870 0.012 0.000 1.117 402 L CA 1.017 55.752 54.840 -0.175 0.000 0.782 402 L CB -0.567 41.239 42.059 -0.421 0.000 0.914 402 L HN 0.331 nan 8.230 nan 0.000 0.441 403 D N 0.102 120.537 120.400 0.060 0.000 2.263 403 D HA -0.128 5.032 4.640 0.867 0.000 0.208 403 D C 2.179 178.520 176.300 0.068 0.000 0.971 403 D CA 1.023 55.083 54.000 0.100 0.000 0.867 403 D CB 0.046 40.893 40.800 0.078 0.000 0.929 403 D HN 0.367 nan 8.370 nan 0.000 0.492 404 L N 0.000 121.241 121.223 0.030 0.000 2.478 404 L HA 0.026 4.886 4.340 0.867 0.000 0.223 404 L C 0.859 177.754 176.870 0.043 0.000 1.140 404 L CA -0.264 54.592 54.840 0.027 0.000 0.842 404 L CB -0.076 41.983 42.059 -0.000 0.000 0.953 404 L HN 0.007 nan 8.230 nan 0.000 0.452 405 L N 1.054 122.310 121.223 0.054 0.000 2.410 405 L HA 0.091 4.951 4.340 0.867 0.000 0.273 405 L C -0.110 176.852 176.870 0.152 0.000 1.152 405 L CA 0.465 55.361 54.840 0.093 0.000 0.855 405 L CB 0.427 42.545 42.059 0.098 0.000 1.129 405 L HN -0.067 nan 8.230 nan 0.000 0.463 406 D N 4.778 125.279 120.400 0.167 0.000 2.434 406 D HA 0.173 5.333 4.640 0.867 0.000 0.275 406 D C -1.889 174.583 176.300 0.287 0.000 1.172 406 D CA -0.208 53.901 54.000 0.182 0.000 0.916 406 D CB 0.055 40.932 40.800 0.128 0.000 1.041 406 D HN 0.437 nan 8.370 nan 0.000 0.501 407 W N 6.126 127.466 121.300 0.066 0.000 2.451 407 W HA 0.408 5.587 4.660 0.865 0.000 0.285 407 W C -2.253 174.306 176.519 0.067 0.000 1.024 407 W CA -2.388 54.995 57.345 0.064 0.000 1.421 407 W CB 1.331 30.825 29.460 0.057 0.000 1.319 407 W HN 0.122 nan 8.180 nan 0.000 0.366 408 P HA -0.125 nan 4.420 nan 0.000 0.222 408 P C 0.990 178.101 177.300 -0.315 0.000 1.147 408 P CA 1.623 64.665 63.100 -0.098 0.000 0.790 408 P CB 0.463 32.163 31.700 -0.001 0.000 0.780 409 D N -0.883 119.155 120.400 -0.603 0.000 2.349 409 D HA 0.057 5.217 4.640 0.867 0.000 0.224 409 D C 1.219 176.767 176.300 -1.254 0.000 1.029 409 D CA 0.438 54.017 54.000 -0.701 0.000 0.879 409 D CB -0.208 40.391 40.800 -0.334 0.000 0.906 409 D HN 0.107 nan 8.370 nan 0.000 0.528 410 G N 0.688 108.480 108.800 -1.680 0.000 2.415 410 G HA2 0.426 4.906 3.960 0.867 0.000 0.269 410 G HA3 0.426 4.906 3.960 0.867 0.000 0.269 410 G C -0.186 174.439 174.900 -0.459 0.000 1.209 410 G CA -0.259 44.072 45.100 -1.281 0.000 0.835 410 G HN -0.028 nan 8.290 nan 0.000 0.534 411 I N 1.969 122.387 120.570 -0.253 0.000 2.498 411 I HA 0.423 5.113 4.170 0.867 0.000 0.290 411 I C -0.858 175.264 176.117 0.009 0.000 1.032 411 I CA -0.879 60.339 61.300 -0.137 0.000 1.073 411 I CB 1.539 39.489 38.000 -0.082 0.000 1.251 411 I HN 0.694 nan 8.210 nan 0.000 0.426 412 Y N 3.570 123.787 120.300 -0.138 0.000 2.571 412 Y HA 0.681 5.750 4.550 0.866 0.000 0.341 412 Y C -0.549 175.227 175.900 -0.208 0.000 1.076 412 Y CA -1.320 56.685 58.100 -0.158 0.000 1.029 412 Y CB 1.100 39.448 38.460 -0.186 0.000 1.308 412 Y HN 0.399 nan 8.280 nan 0.000 0.461 413 R N 1.217 121.751 120.500 0.058 0.000 2.539 413 R HA 0.177 5.037 4.340 0.867 0.000 0.275 413 R C -0.695 175.632 176.300 0.045 0.000 1.077 413 R CA -0.288 55.831 56.100 0.032 0.000 1.097 413 R CB 0.503 30.849 30.300 0.076 0.000 1.018 413 R HN 0.877 nan 8.270 nan 0.000 0.483 414 Y N 0.123 120.477 120.300 0.090 0.000 2.462 414 Y HA -0.025 5.045 4.550 0.867 0.000 0.261 414 Y C 1.169 176.975 175.900 -0.156 0.000 1.146 414 Y CA 0.249 58.292 58.100 -0.095 0.000 1.283 414 Y CB 0.295 38.636 38.460 -0.199 0.000 1.090 414 Y HN 0.618 nan 8.280 nan 0.000 0.526 415 D N -0.753 119.716 120.400 0.115 0.000 2.358 415 D HA 0.025 5.185 4.640 0.867 0.000 0.224 415 D C 0.062 176.395 176.300 0.054 0.000 1.123 415 D CA 0.163 54.222 54.000 0.099 0.000 0.833 415 D CB -0.274 40.615 40.800 0.150 0.000 0.946 415 D HN 0.017 nan 8.370 nan 0.000 0.505 416 I N 1.551 122.118 120.570 -0.004 0.000 2.581 416 I HA 0.274 4.964 4.170 0.867 0.000 0.285 416 I C 1.816 177.975 176.117 0.070 0.000 1.129 416 I CA 0.709 61.839 61.300 -0.284 0.000 1.397 416 I CB -0.149 37.696 38.000 -0.259 0.000 1.399 416 I HN 0.382 nan 8.210 nan 0.000 0.537 417 G N 4.502 113.411 108.800 0.181 0.000 2.176 417 G HA2 -0.232 4.248 3.960 0.867 0.000 0.253 417 G HA3 -0.232 4.248 3.960 0.867 0.000 0.253 417 G C 0.489 175.424 174.900 0.057 0.000 0.979 417 G CA 0.228 45.364 45.100 0.060 0.000 0.641 417 G HN 0.564 nan 8.290 nan 0.000 0.530 418 S N -0.608 115.185 115.700 0.156 0.000 2.624 418 S HA 0.564 5.553 4.470 0.867 0.000 0.263 418 S C 1.246 175.928 174.600 0.136 0.000 1.287 418 S CA -0.032 58.237 58.200 0.115 0.000 0.990 418 S CB 1.196 64.464 63.200 0.113 0.000 0.950 418 S HN 0.579 nan 8.310 nan 0.000 0.561 419 C N 0.000 119.355 119.300 0.092 0.000 2.653 419 C HA 0.000 4.980 4.460 0.867 0.000 0.325 419 C CA 0.000 59.071 59.018 0.088 0.000 1.963 419 C CB 0.000 27.773 27.740 0.055 0.000 2.134 419 C HN 0.000 nan 8.230 nan 0.000 0.568