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 1yry_1_E DATA FIRST_RESID 2 DATA SEQUENCE ENGYTYEDYK NTAEWLLSHT KHRPQVAIIC GSGLGGLTDK LTQAQIFDYS DATA SEQUENCE EIPNFPRSTV PGHAGRLVFG FLNGRACVMM QGRFHMYEGY PLWKVTFPVR DATA SEQUENCE VFHLLGVDTL VVTNAAGGLN PKFEVGDIML IRDHINLPGF SGQNPLRGPN DATA SEQUENCE DERFGDRFPA MSDAYDRTMR QRALSTWKQM GEQRELQEGT YVMVAGPSFE DATA SEQUENCE TVAECRVLQK LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYES DATA SEQUENCE LEKANHEEVL AAGKQAAQKL EQFVSILMAS IPLPDKAS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.619 176.600 0.032 0.000 1.382 2 E CA 0.000 56.447 56.400 0.078 0.000 0.976 2 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 3 N N -0.203 118.383 118.700 -0.190 0.000 2.150 3 N HA 0.090 4.830 4.740 -0.001 0.000 0.222 3 N C 1.060 175.865 175.510 -1.174 0.000 1.280 3 N CA 2.874 55.602 53.050 -0.536 0.000 0.867 3 N CB 0.083 38.244 38.487 -0.544 0.000 1.077 3 N HN 0.724 nan 8.380 nan 0.000 0.444 4 G N -1.125 106.899 108.800 -1.293 0.000 2.708 4 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.229 4 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.229 4 G C -0.292 173.991 174.900 -1.028 0.000 1.236 4 G CA 0.817 44.846 45.100 -1.785 0.000 0.749 4 G HN 0.561 nan 8.290 nan 0.000 0.515 5 Y N 1.796 121.763 120.300 -0.555 0.000 2.496 5 Y HA 0.617 5.166 4.550 -0.001 0.000 0.331 5 Y C 1.022 176.806 175.900 -0.194 0.000 1.140 5 Y CA 0.001 57.877 58.100 -0.373 0.000 1.166 5 Y CB 1.881 39.999 38.460 -0.571 0.000 1.249 5 Y HN 0.394 nan 8.280 nan 0.000 0.479 6 T N -2.384 112.203 114.554 0.054 0.000 2.945 6 T HA 0.182 4.531 4.350 -0.001 0.000 0.286 6 T C 0.546 175.437 174.700 0.317 0.000 1.025 6 T CA -0.558 61.633 62.100 0.153 0.000 1.039 6 T CB 0.800 69.721 68.868 0.090 0.000 1.068 6 T HN 0.665 nan 8.240 nan 0.000 0.497 7 Y N 1.425 121.906 120.300 0.302 0.000 2.114 7 Y HA -0.170 4.380 4.550 -0.001 0.000 0.282 7 Y C 2.300 178.390 175.900 0.317 0.000 1.165 7 Y CA 2.230 60.581 58.100 0.418 0.000 1.148 7 Y CB -0.390 38.186 38.460 0.193 0.000 0.972 7 Y HN 0.810 nan 8.280 nan 0.000 0.504 8 E N 0.230 120.607 120.200 0.295 0.000 2.267 8 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 8 E C 1.705 178.361 176.600 0.094 0.000 0.998 8 E CA 1.314 57.810 56.400 0.159 0.000 0.830 8 E CB -0.281 29.504 29.700 0.142 0.000 0.751 8 E HN 0.542 nan 8.360 nan 0.000 0.491 9 D N -0.716 119.725 120.400 0.069 0.000 2.084 9 D HA -0.148 4.492 4.640 -0.001 0.000 0.196 9 D C 1.618 177.940 176.300 0.036 0.000 0.985 9 D CA 1.053 55.066 54.000 0.022 0.000 0.826 9 D CB -0.325 40.473 40.800 -0.004 0.000 0.978 9 D HN 0.309 nan 8.370 nan 0.000 0.456 10 Y N 1.443 121.810 120.300 0.111 0.000 2.224 10 Y HA -0.114 4.436 4.550 -0.001 0.000 0.289 10 Y C 2.413 178.268 175.900 -0.074 0.000 1.146 10 Y CA 0.856 58.950 58.100 -0.011 0.000 1.182 10 Y CB -0.338 38.113 38.460 -0.015 0.000 0.983 10 Y HN -0.102 nan 8.280 nan 0.000 0.524 11 K N 0.518 120.924 120.400 0.009 0.000 1.965 11 K HA -0.223 4.096 4.320 -0.001 0.000 0.214 11 K C 1.786 178.434 176.600 0.079 0.000 1.046 11 K CA 1.794 58.069 56.287 -0.020 0.000 0.944 11 K CB -0.287 32.203 32.500 -0.017 0.000 0.726 11 K HN 0.217 nan 8.250 nan 0.000 0.441 12 N N 0.416 119.177 118.700 0.101 0.000 2.049 12 N HA -0.190 4.549 4.740 -0.001 0.000 0.198 12 N C 1.796 177.418 175.510 0.186 0.000 1.030 12 N CA 2.254 55.386 53.050 0.137 0.000 0.870 12 N CB -1.137 37.417 38.487 0.113 0.000 1.045 12 N HN 0.306 nan 8.380 nan 0.000 0.434 13 T N 0.659 115.317 114.554 0.173 0.000 2.788 13 T HA -0.043 4.307 4.350 -0.001 0.000 0.268 13 T C 1.920 176.761 174.700 0.235 0.000 1.044 13 T CA 1.385 63.612 62.100 0.211 0.000 1.139 13 T CB -0.378 68.662 68.868 0.286 0.000 0.867 13 T HN 0.422 nan 8.240 nan 0.000 0.454 14 A N 1.675 124.595 122.820 0.167 0.000 1.873 14 A HA -0.108 4.212 4.320 -0.001 0.000 0.215 14 A C 2.188 179.862 177.584 0.151 0.000 1.186 14 A CA 1.491 53.614 52.037 0.144 0.000 0.616 14 A CB -0.483 18.569 19.000 0.087 0.000 0.823 14 A HN 0.569 nan 8.150 nan 0.000 0.442 15 E N -1.745 118.545 120.200 0.150 0.000 2.106 15 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 15 E C 1.787 178.503 176.600 0.192 0.000 0.984 15 E CA 1.155 57.635 56.400 0.133 0.000 0.806 15 E CB -0.244 29.526 29.700 0.117 0.000 0.750 15 E HN 0.856 nan 8.360 nan 0.000 0.458 16 W N 1.639 122.987 121.300 0.081 0.000 2.355 16 W HA -0.137 4.523 4.660 -0.001 0.000 0.309 16 W C 1.789 178.397 176.519 0.148 0.000 1.206 16 W CA 1.154 58.589 57.345 0.149 0.000 1.284 16 W CB -0.143 29.371 29.460 0.089 0.000 1.145 16 W HN -0.060 nan 8.180 nan 0.000 0.502 17 L N -0.003 121.470 121.223 0.417 0.000 2.042 17 L HA -0.273 4.067 4.340 -0.001 0.000 0.210 17 L C 2.357 179.151 176.870 -0.126 0.000 1.076 17 L CA 0.846 55.730 54.840 0.073 0.000 0.749 17 L CB -1.005 41.120 42.059 0.108 0.000 0.893 17 L HN 0.088 nan 8.230 nan 0.000 0.432 18 L N -0.223 120.976 121.223 -0.039 0.000 2.056 18 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 18 L C 2.692 179.490 176.870 -0.120 0.000 1.078 18 L CA 2.038 56.833 54.840 -0.074 0.000 0.749 18 L CB -1.319 40.729 42.059 -0.020 0.000 0.901 18 L HN 0.350 nan 8.230 nan 0.000 0.433 19 S N -2.801 112.814 115.700 -0.141 0.000 2.660 19 S HA -0.059 4.411 4.470 -0.001 0.000 0.223 19 S C 1.223 175.493 174.600 -0.550 0.000 0.963 19 S CA 0.409 58.448 58.200 -0.269 0.000 0.932 19 S CB -0.522 62.537 63.200 -0.235 0.000 0.775 19 S HN 0.557 nan 8.310 nan 0.000 0.531 20 H N -0.341 118.504 119.070 -0.376 0.000 3.360 20 H HA 0.369 4.924 4.556 -0.001 0.000 0.262 20 H C 0.038 175.314 175.328 -0.086 0.000 1.149 20 H CA 0.378 56.205 56.048 -0.367 0.000 1.181 20 H CB 1.412 30.672 29.762 -0.836 0.000 1.564 20 H HN 0.397 nan 8.280 nan 0.000 0.565 21 T N 0.032 114.568 114.554 -0.031 0.000 2.916 21 T HA 0.234 4.583 4.350 -0.001 0.000 0.298 21 T C 0.211 174.908 174.700 -0.004 0.000 1.031 21 T CA -0.853 61.245 62.100 -0.004 0.000 0.993 21 T CB 0.997 69.732 68.868 -0.222 0.000 1.045 21 T HN 0.267 nan 8.240 nan 0.000 0.454 22 K N 2.617 123.067 120.400 0.083 0.000 2.525 22 K HA 0.129 4.449 4.320 -0.001 0.000 0.192 22 K C 0.699 177.313 176.600 0.025 0.000 1.029 22 K CA 0.637 56.935 56.287 0.018 0.000 1.029 22 K CB -0.314 32.180 32.500 -0.009 0.000 0.814 22 K HN 0.636 nan 8.250 nan 0.000 0.503 23 H N 1.004 120.033 119.070 -0.068 0.000 2.629 23 H HA 0.288 4.844 4.556 -0.001 0.000 0.357 23 H C -0.540 174.734 175.328 -0.089 0.000 1.121 23 H CA -0.338 55.671 56.048 -0.065 0.000 1.406 23 H CB 0.931 30.643 29.762 -0.083 0.000 1.456 23 H HN -0.074 nan 8.280 nan 0.000 0.579 24 R N 2.830 123.369 120.500 0.064 0.000 2.507 24 R HA 0.228 4.568 4.340 -0.001 0.000 0.298 24 R C -2.599 173.719 176.300 0.031 0.000 1.087 24 R CA -1.496 54.628 56.100 0.041 0.000 0.917 24 R CB 1.241 31.556 30.300 0.023 0.000 1.173 24 R HN 0.476 nan 8.270 nan 0.000 0.472 25 P HA 0.104 nan 4.420 nan 0.000 0.276 25 P C -0.783 176.508 177.300 -0.015 0.000 1.244 25 P CA -0.213 62.888 63.100 0.002 0.000 0.801 25 P CB 1.749 33.458 31.700 0.015 0.000 1.006 26 Q N 0.563 120.342 119.800 -0.035 0.000 2.471 26 Q HA 0.151 4.491 4.340 -0.001 0.000 0.259 26 Q C -0.307 175.682 176.000 -0.018 0.000 0.850 26 Q CA 0.579 56.377 55.803 -0.008 0.000 0.981 26 Q CB 0.894 29.639 28.738 0.012 0.000 1.180 26 Q HN 0.290 nan 8.270 nan 0.000 0.571 27 V N 2.140 122.024 119.914 -0.049 0.000 2.459 27 V HA 0.413 4.532 4.120 -0.001 0.000 0.295 27 V C -0.734 175.258 176.094 -0.169 0.000 1.029 27 V CA -0.622 61.642 62.300 -0.060 0.000 0.874 27 V CB 1.600 33.412 31.823 -0.017 0.000 0.985 27 V HN 0.019 nan 8.190 nan 0.000 0.438 28 A N 6.332 129.027 122.820 -0.209 0.000 2.288 28 A HA 0.737 5.056 4.320 -0.001 0.000 0.320 28 A C -0.378 177.056 177.584 -0.251 0.000 1.217 28 A CA -0.481 51.305 52.037 -0.419 0.000 0.840 28 A CB 0.288 18.987 19.000 -0.500 0.000 1.179 28 A HN 0.405 nan 8.150 nan 0.000 0.504 29 I N 2.742 123.161 120.570 -0.250 0.000 2.474 29 I HA 0.407 4.577 4.170 -0.001 0.000 0.294 29 I C -0.742 175.327 176.117 -0.080 0.000 1.005 29 I CA -0.392 60.822 61.300 -0.145 0.000 1.113 29 I CB 1.950 39.878 38.000 -0.119 0.000 1.289 29 I HN 0.495 nan 8.210 nan 0.000 0.436 30 I N 5.308 125.850 120.570 -0.047 0.000 2.390 30 I HA 0.277 4.447 4.170 -0.001 0.000 0.283 30 I C -0.501 175.599 176.117 -0.027 0.000 1.016 30 I CA -0.426 60.864 61.300 -0.015 0.000 1.151 30 I CB 1.271 39.266 38.000 -0.009 0.000 1.293 30 I HN 0.564 nan 8.210 nan 0.000 0.458 31 C N 5.284 124.578 119.300 -0.010 0.000 2.514 31 C HA 0.512 4.972 4.460 -0.001 0.000 0.392 31 C C 1.372 176.379 174.990 0.029 0.000 1.294 31 C CA -0.497 58.527 59.018 0.011 0.000 1.957 31 C CB -0.180 27.571 27.740 0.019 0.000 2.541 31 C HN 0.914 nan 8.230 nan 0.000 0.569 32 G N 2.235 111.063 108.800 0.046 0.000 2.535 32 G HA2 0.401 4.360 3.960 -0.001 0.000 0.282 32 G HA3 0.401 4.360 3.960 -0.001 0.000 0.282 32 G C -0.228 174.741 174.900 0.115 0.000 1.350 32 G CA -0.333 44.818 45.100 0.085 0.000 1.039 32 G HN 0.751 nan 8.290 nan 0.000 0.509 33 S N -0.643 115.149 115.700 0.152 0.000 2.498 33 S HA 0.416 4.886 4.470 -0.001 0.000 0.281 33 S C 1.302 175.932 174.600 0.050 0.000 1.265 33 S CA 0.850 59.124 58.200 0.124 0.000 1.071 33 S CB 0.660 63.912 63.200 0.086 0.000 0.894 33 S HN 1.866 nan 8.310 nan 0.000 0.491 34 G N 2.493 111.325 108.800 0.053 0.000 2.241 34 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.244 34 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.244 34 G C 0.360 175.288 174.900 0.046 0.000 0.998 34 G CA 0.136 45.258 45.100 0.036 0.000 0.621 34 G HN 0.658 nan 8.290 nan 0.000 0.519 35 L N 1.142 122.398 121.223 0.054 0.000 2.928 35 L HA 0.505 4.845 4.340 -0.001 0.000 0.246 35 L C 2.193 179.089 176.870 0.044 0.000 1.239 35 L CA 0.350 55.219 54.840 0.049 0.000 1.035 35 L CB 0.073 42.164 42.059 0.054 0.000 1.360 35 L HN 0.179 nan 8.230 nan 0.000 0.529 36 G N 0.584 109.413 108.800 0.048 0.000 2.484 36 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.218 36 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.218 36 G C 1.519 176.436 174.900 0.029 0.000 1.130 36 G CA 0.660 45.784 45.100 0.039 0.000 0.784 36 G HN 0.485 nan 8.290 nan 0.000 0.543 37 G N 1.067 109.887 108.800 0.033 0.000 2.499 37 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.221 37 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.221 37 G C 1.682 176.596 174.900 0.025 0.000 1.109 37 G CA 0.516 45.633 45.100 0.029 0.000 0.749 37 G HN 0.442 nan 8.290 nan 0.000 0.568 38 L N 1.260 122.497 121.223 0.023 0.000 2.197 38 L HA -0.172 4.167 4.340 -0.001 0.000 0.215 38 L C 3.205 180.082 176.870 0.013 0.000 1.095 38 L CA 1.733 56.584 54.840 0.019 0.000 0.764 38 L CB -0.672 41.393 42.059 0.011 0.000 0.897 38 L HN 0.435 nan 8.230 nan 0.000 0.436 39 T N -4.622 109.936 114.554 0.006 0.000 3.077 39 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 39 T C 1.145 175.853 174.700 0.013 0.000 1.146 39 T CA 1.167 63.267 62.100 0.000 0.000 1.091 39 T CB -0.306 68.556 68.868 -0.009 0.000 0.892 39 T HN 0.351 nan 8.240 nan 0.000 0.533 40 D N 1.407 121.819 120.400 0.020 0.000 2.301 40 D HA 0.070 4.710 4.640 -0.001 0.000 0.206 40 D C 1.907 178.227 176.300 0.032 0.000 0.979 40 D CA 0.453 54.468 54.000 0.025 0.000 0.874 40 D CB -0.020 40.794 40.800 0.023 0.000 0.968 40 D HN 0.459 nan 8.370 nan 0.000 0.510 41 K N 0.412 120.832 120.400 0.034 0.000 2.439 41 K HA 0.059 4.379 4.320 -0.001 0.000 0.197 41 K C 0.999 177.633 176.600 0.058 0.000 1.041 41 K CA 0.170 56.482 56.287 0.042 0.000 0.970 41 K CB 0.375 32.899 32.500 0.040 0.000 0.773 41 K HN 0.118 nan 8.250 nan 0.000 0.479 42 L N 1.218 122.477 121.223 0.060 0.000 2.466 42 L HA 0.082 4.421 4.340 -0.001 0.000 0.257 42 L C 0.704 177.643 176.870 0.116 0.000 1.189 42 L CA -0.154 54.742 54.840 0.094 0.000 0.813 42 L CB 0.844 42.947 42.059 0.073 0.000 1.118 42 L HN 0.133 nan 8.230 nan 0.000 0.471 43 T N -2.345 112.319 114.554 0.185 0.000 2.896 43 T HA 0.334 4.684 4.350 -0.001 0.000 0.297 43 T C -0.213 174.664 174.700 0.295 0.000 1.108 43 T CA -0.707 61.498 62.100 0.174 0.000 1.004 43 T CB 1.986 70.927 68.868 0.121 0.000 1.159 43 T HN 0.583 nan 8.240 nan 0.000 0.499 44 Q N -1.367 118.576 119.800 0.237 0.000 2.362 44 Q HA -0.200 4.139 4.340 -0.001 0.000 0.220 44 Q C 0.606 176.848 176.000 0.402 0.000 0.713 44 Q CA 0.947 56.953 55.803 0.338 0.000 1.345 44 Q CB -2.268 26.793 28.738 0.538 0.000 1.570 44 Q HN 1.363 nan 8.270 nan 0.000 0.701 45 A N 1.311 124.271 122.820 0.233 0.000 2.584 45 A HA 0.117 4.437 4.320 -0.001 0.000 0.239 45 A C 0.413 178.023 177.584 0.043 0.000 1.043 45 A CA 0.980 53.085 52.037 0.113 0.000 0.756 45 A CB 0.136 19.174 19.000 0.064 0.000 0.963 45 A HN 0.294 nan 8.150 nan 0.000 0.511 46 Q N 2.457 122.222 119.800 -0.059 0.000 2.290 46 Q HA 0.558 4.897 4.340 -0.001 0.000 0.269 46 Q C -1.366 174.553 176.000 -0.135 0.000 1.016 46 Q CA -0.403 55.316 55.803 -0.141 0.000 0.754 46 Q CB 1.063 29.661 28.738 -0.234 0.000 1.247 46 Q HN 0.758 nan 8.270 nan 0.000 0.451 47 I N 3.786 124.247 120.570 -0.182 0.000 2.396 47 I HA 0.381 4.551 4.170 -0.001 0.000 0.292 47 I C -0.795 175.180 176.117 -0.237 0.000 0.999 47 I CA -0.415 60.815 61.300 -0.116 0.000 1.310 47 I CB 0.735 38.691 38.000 -0.073 0.000 1.404 47 I HN 0.523 nan 8.210 nan 0.000 0.496 48 F N 3.075 123.066 119.950 0.068 0.000 2.547 48 F HA 0.337 4.864 4.527 -0.001 0.000 0.316 48 F C -0.117 175.669 175.800 -0.023 0.000 1.121 48 F CA -0.926 57.127 58.000 0.087 0.000 0.911 48 F CB 1.524 40.638 39.000 0.190 0.000 1.179 48 F HN 0.343 nan 8.300 nan 0.000 0.443 49 D N 2.604 123.101 120.400 0.162 0.000 2.264 49 D HA 0.069 4.709 4.640 -0.001 0.000 0.250 49 D C 0.821 177.157 176.300 0.060 0.000 1.113 49 D CA -0.077 53.924 54.000 0.002 0.000 0.871 49 D CB 0.999 41.808 40.800 0.015 0.000 1.167 49 D HN 0.405 nan 8.370 nan 0.000 0.447 50 Y N 1.804 122.112 120.300 0.014 0.000 2.062 50 Y HA -0.347 4.202 4.550 -0.001 0.000 0.276 50 Y C 2.665 178.608 175.900 0.071 0.000 1.189 50 Y CA 1.323 59.429 58.100 0.010 0.000 1.130 50 Y CB -1.463 37.195 38.460 0.331 0.000 0.959 50 Y HN 0.410 nan 8.280 nan 0.000 0.499 51 S N 0.548 116.410 115.700 0.269 0.000 2.390 51 S HA -0.380 4.089 4.470 -0.001 0.000 0.234 51 S C 1.698 176.337 174.600 0.065 0.000 1.063 51 S CA 1.970 60.263 58.200 0.156 0.000 1.108 51 S CB -1.108 62.160 63.200 0.114 0.000 0.975 51 S HN 0.804 nan 8.310 nan 0.000 0.442 52 E N 1.592 121.820 120.200 0.047 0.000 2.347 52 E HA 0.044 4.394 4.350 -0.001 0.000 0.196 52 E C 0.408 176.830 176.600 -0.296 0.000 1.008 52 E CA 0.342 56.730 56.400 -0.021 0.000 0.852 52 E CB -0.545 29.226 29.700 0.118 0.000 0.783 52 E HN 0.630 nan 8.360 nan 0.000 0.505 53 I N 2.315 122.687 120.570 -0.330 0.000 2.416 53 I HA 0.082 4.252 4.170 -0.001 0.000 0.288 53 I C -1.628 174.229 176.117 -0.433 0.000 1.051 53 I CA -2.309 58.578 61.300 -0.689 0.000 1.375 53 I CB 0.765 38.535 38.000 -0.383 0.000 1.407 53 I HN -0.200 nan 8.210 nan 0.000 0.516 54 P HA -0.268 nan 4.420 nan 0.000 0.221 54 P C 0.270 177.513 177.300 -0.096 0.000 1.107 54 P CA 2.039 64.944 63.100 -0.326 0.000 0.986 54 P CB 0.040 31.551 31.700 -0.314 0.000 0.774 55 N N -3.841 114.869 118.700 0.017 0.000 2.200 55 N HA 0.171 4.910 4.740 -0.001 0.000 0.224 55 N C -0.418 174.914 175.510 -0.296 0.000 1.179 55 N CA -0.259 52.738 53.050 -0.088 0.000 0.877 55 N CB -0.255 38.176 38.487 -0.095 0.000 1.072 55 N HN 0.041 nan 8.380 nan 0.000 0.519 56 F N 2.386 122.269 119.950 -0.111 0.000 2.533 56 F HA 0.186 4.713 4.527 -0.001 0.000 0.378 56 F C -1.730 173.996 175.800 -0.123 0.000 1.070 56 F CA -1.990 56.012 58.000 0.004 0.000 1.172 56 F CB 0.461 39.569 39.000 0.181 0.000 1.085 56 F HN -0.048 nan 8.300 nan 0.000 0.552 57 P HA -0.076 nan 4.420 nan 0.000 0.261 57 P C -0.539 176.758 177.300 -0.005 0.000 1.173 57 P CA 0.299 63.116 63.100 -0.472 0.000 0.760 57 P CB 0.424 31.235 31.700 -1.483 0.000 0.783 58 R N 2.577 123.161 120.500 0.141 0.000 2.543 58 R HA 0.369 4.709 4.340 -0.001 0.000 0.268 58 R C -0.139 176.431 176.300 0.450 0.000 1.067 58 R CA -0.435 55.868 56.100 0.337 0.000 1.142 58 R CB 0.530 30.947 30.300 0.196 0.000 1.110 58 R HN 0.391 nan 8.270 nan 0.000 0.549 59 S N 0.257 116.261 115.700 0.507 0.000 2.585 59 S HA 0.016 4.486 4.470 -0.001 0.000 0.273 59 S C 1.203 175.970 174.600 0.278 0.000 1.339 59 S CA -0.201 58.294 58.200 0.491 0.000 1.028 59 S CB 1.593 64.999 63.200 0.344 0.000 0.906 59 S HN 0.798 nan 8.310 nan 0.000 0.528 60 T N -0.744 113.936 114.554 0.210 0.000 2.939 60 T HA 0.084 4.434 4.350 -0.001 0.000 0.254 60 T C 1.116 175.831 174.700 0.025 0.000 1.041 60 T CA 0.724 62.845 62.100 0.035 0.000 1.142 60 T CB -0.095 68.712 68.868 -0.102 0.000 0.874 60 T HN 0.378 nan 8.240 nan 0.000 0.452 61 V N 0.762 120.687 119.914 0.018 0.000 3.359 61 V HA 0.208 4.328 4.120 -0.001 0.000 0.204 61 V C -1.721 174.244 176.094 -0.216 0.000 1.410 61 V CA -0.114 62.177 62.300 -0.015 0.000 1.303 61 V CB 0.484 32.317 31.823 0.017 0.000 1.198 61 V HN 0.215 nan 8.190 nan 0.000 0.531 62 P HA -0.028 nan 4.420 nan 0.000 0.274 62 P C 1.453 178.521 177.300 -0.387 0.000 1.370 62 P CA 1.265 64.094 63.100 -0.452 0.000 0.760 62 P CB -0.550 31.103 31.700 -0.079 0.000 1.308 63 G N 1.350 109.974 108.800 -0.293 0.000 2.475 63 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.220 63 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.220 63 G C 0.685 175.512 174.900 -0.122 0.000 1.125 63 G CA 0.473 45.509 45.100 -0.106 0.000 0.755 63 G HN 0.545 nan 8.290 nan 0.000 0.565 64 H N -1.567 117.528 119.070 0.042 0.000 3.680 64 H HA 0.606 5.162 4.556 -0.001 0.000 0.204 64 H C 0.704 176.056 175.328 0.040 0.000 1.738 64 H CA -0.343 55.722 56.048 0.029 0.000 1.409 64 H CB -0.358 29.422 29.762 0.030 0.000 1.730 64 H HN 0.282 nan 8.280 nan 0.000 0.684 65 A N 0.383 123.220 122.820 0.028 0.000 2.381 65 A HA 0.259 4.578 4.320 -0.001 0.000 0.221 65 A C 0.649 178.222 177.584 -0.019 0.000 2.888 65 A CA -0.151 51.910 52.037 0.041 0.000 1.615 65 A CB -0.698 18.363 19.000 0.100 0.000 0.166 65 A HN 0.885 nan 8.150 nan 0.000 0.586 66 G N 0.974 109.708 108.800 -0.111 0.000 2.866 66 G HA2 0.607 4.567 3.960 -0.001 0.000 0.291 66 G HA3 0.607 4.567 3.960 -0.001 0.000 0.291 66 G C -0.557 173.869 174.900 -0.790 0.000 1.476 66 G CA 0.026 44.954 45.100 -0.288 0.000 1.048 66 G HN 0.966 nan 8.290 nan 0.000 0.542 67 R N 1.764 121.793 120.500 -0.785 0.000 2.733 67 R HA 0.529 4.869 4.340 -0.001 0.000 0.272 67 R C -2.488 173.635 176.300 -0.295 0.000 1.029 67 R CA -1.145 54.510 56.100 -0.743 0.000 0.888 67 R CB 1.037 31.153 30.300 -0.307 0.000 1.251 67 R HN 0.361 nan 8.270 nan 0.000 0.464 68 L N 1.278 122.456 121.223 -0.075 0.000 2.280 68 L HA 0.455 4.795 4.340 -0.001 0.000 0.287 68 L C -1.029 175.834 176.870 -0.011 0.000 1.023 68 L CA -0.622 54.229 54.840 0.018 0.000 0.819 68 L CB 1.634 43.699 42.059 0.010 0.000 1.212 68 L HN 0.457 nan 8.230 nan 0.000 0.420 69 V N 5.953 125.789 119.914 -0.129 0.000 2.328 69 V HA 0.359 4.479 4.120 -0.001 0.000 0.278 69 V C -0.315 175.645 176.094 -0.223 0.000 1.021 69 V CA -0.470 61.773 62.300 -0.095 0.000 0.838 69 V CB 0.793 32.575 31.823 -0.068 0.000 0.999 69 V HN 0.418 nan 8.190 nan 0.000 0.447 70 F N 3.712 123.597 119.950 -0.108 0.000 2.411 70 F HA 0.744 5.270 4.527 -0.001 0.000 0.355 70 F C 0.982 176.572 175.800 -0.350 0.000 1.117 70 F CA 0.312 58.153 58.000 -0.264 0.000 1.139 70 F CB 1.543 40.308 39.000 -0.392 0.000 1.120 70 F HN 0.640 nan 8.300 nan 0.000 0.493 71 G N 2.227 111.013 108.800 -0.024 0.000 2.896 71 G HA2 0.635 4.595 3.960 -0.001 0.000 0.247 71 G HA3 0.635 4.595 3.960 -0.001 0.000 0.247 71 G C -1.988 172.894 174.900 -0.030 0.000 1.187 71 G CA -0.584 44.600 45.100 0.141 0.000 0.837 71 G HN 0.249 nan 8.290 nan 0.000 0.559 72 F N -0.384 119.651 119.950 0.142 0.000 2.561 72 F HA 0.692 5.219 4.527 -0.001 0.000 0.313 72 F C -0.718 175.117 175.800 0.059 0.000 1.126 72 F CA -0.613 57.444 58.000 0.096 0.000 0.918 72 F CB 2.596 41.641 39.000 0.075 0.000 1.199 72 F HN 0.354 nan 8.300 nan 0.000 0.444 73 L N 3.986 125.322 121.223 0.189 0.000 2.381 73 L HA 0.502 4.842 4.340 -0.001 0.000 0.274 73 L C 0.176 177.119 176.870 0.121 0.000 0.988 73 L CA -0.468 54.446 54.840 0.124 0.000 0.824 73 L CB 1.419 43.517 42.059 0.064 0.000 1.263 73 L HN 0.645 nan 8.230 nan 0.000 0.410 74 N N 4.202 122.963 118.700 0.102 0.000 2.702 74 N HA -0.205 4.535 4.740 -0.001 0.000 0.255 74 N C 0.697 176.261 175.510 0.090 0.000 0.983 74 N CA 1.556 54.655 53.050 0.082 0.000 0.768 74 N CB -0.886 37.641 38.487 0.067 0.000 0.918 74 N HN 1.328 nan 8.380 nan 0.000 0.540 75 G N -0.633 108.239 108.800 0.120 0.000 2.212 75 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.255 75 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.255 75 G C -0.186 174.805 174.900 0.151 0.000 1.062 75 G CA 0.412 45.585 45.100 0.123 0.000 0.815 75 G HN 0.726 nan 8.290 nan 0.000 0.497 76 R N -0.532 120.086 120.500 0.197 0.000 2.515 76 R HA 0.673 5.013 4.340 -0.001 0.000 0.278 76 R C 0.078 176.437 176.300 0.098 0.000 1.107 76 R CA 0.126 56.309 56.100 0.139 0.000 0.945 76 R CB 1.082 31.433 30.300 0.085 0.000 1.219 76 R HN 1.070 nan 8.270 nan 0.000 0.434 77 A N 5.071 127.893 122.820 0.002 0.000 2.473 77 A HA 0.115 4.435 4.320 -0.001 0.000 0.282 77 A C 0.046 177.506 177.584 -0.206 0.000 1.163 77 A CA -0.182 51.665 52.037 -0.316 0.000 0.827 77 A CB -0.146 18.701 19.000 -0.256 0.000 1.098 77 A HN 0.274 nan 8.150 nan 0.000 0.515 78 C N 2.570 121.737 119.300 -0.221 0.000 2.354 78 C HA 0.467 4.926 4.460 -0.001 0.000 0.381 78 C C -1.399 173.462 174.990 -0.215 0.000 1.240 78 C CA -0.733 58.181 59.018 -0.174 0.000 2.089 78 C CB 2.224 29.886 27.740 -0.129 0.000 2.234 78 C HN -0.103 nan 8.230 nan 0.000 0.544 79 V N 1.465 121.164 119.914 -0.359 0.000 2.614 79 V HA 0.252 nan 4.120 nan 0.000 0.281 79 V C -0.998 174.736 176.094 -0.600 0.000 1.031 79 V CA 0.327 62.224 62.300 -0.672 0.000 0.899 79 V CB 1.087 32.386 31.823 -0.872 0.000 1.037 79 V HN 0.618 8.605 8.190 -0.338 0.000 0.456 80 M N 8.210 127.552 119.600 -0.430 0.000 2.318 80 M HA 0.629 5.108 4.480 -0.001 0.000 0.347 80 M C -0.199 176.001 176.300 -0.167 0.000 1.175 80 M CA -0.495 54.654 55.300 -0.251 0.000 1.075 80 M CB 1.606 34.115 32.600 -0.151 0.000 1.614 80 M HN 0.672 nan 8.290 nan 0.000 0.456 81 M N 4.241 123.818 119.600 -0.038 0.000 2.072 81 M HA 0.312 4.792 4.480 -0.001 0.000 0.331 81 M C -1.254 175.085 176.300 0.064 0.000 1.004 81 M CA -0.313 55.048 55.300 0.101 0.000 0.952 81 M CB 1.062 33.784 32.600 0.204 0.000 1.511 81 M HN 0.626 nan 8.290 nan 0.000 0.422 82 Q N 3.958 123.794 119.800 0.059 0.000 2.331 82 Q HA 0.535 4.874 4.340 -0.001 0.000 0.257 82 Q C -0.151 175.880 176.000 0.051 0.000 0.957 82 Q CA 0.272 56.089 55.803 0.022 0.000 0.923 82 Q CB 1.215 29.938 28.738 -0.025 0.000 1.212 82 Q HN 1.068 nan 8.270 nan 0.000 0.443 83 G N 3.766 112.607 108.800 0.067 0.000 2.828 83 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.262 83 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.262 83 G C -0.372 174.547 174.900 0.031 0.000 1.033 83 G CA 0.054 45.212 45.100 0.096 0.000 1.248 83 G HN 0.774 nan 8.290 nan 0.000 0.551 84 R N 0.165 120.621 120.500 -0.073 0.000 2.738 84 R HA 0.736 5.076 4.340 -0.001 0.000 0.275 84 R C -0.112 175.966 176.300 -0.371 0.000 1.121 84 R CA -0.444 55.450 56.100 -0.344 0.000 1.207 84 R CB 0.459 30.574 30.300 -0.308 0.000 1.141 84 R HN 0.146 nan 8.270 nan 0.000 0.571 85 F N -0.570 119.192 119.950 -0.313 0.000 2.377 85 F HA 0.351 4.878 4.527 -0.001 0.000 0.328 85 F C 0.197 175.771 175.800 -0.376 0.000 1.094 85 F CA -0.483 57.289 58.000 -0.380 0.000 1.093 85 F CB 1.054 39.568 39.000 -0.811 0.000 1.214 85 F HN 0.471 nan 8.300 nan 0.000 0.518 86 H N 1.035 120.172 119.070 0.112 0.000 2.821 86 H HA 0.313 4.869 4.556 -0.001 0.000 0.373 86 H C 0.802 176.054 175.328 -0.127 0.000 1.165 86 H CA -0.786 55.127 56.048 -0.226 0.000 1.154 86 H CB 2.005 31.189 29.762 -0.963 0.000 1.765 86 H HN 0.671 nan 8.280 nan 0.000 0.549 87 M N 1.515 121.092 119.600 -0.038 0.000 2.099 87 M HA -0.140 4.340 4.480 -0.001 0.000 0.262 87 M C 1.408 177.705 176.300 -0.005 0.000 1.067 87 M CA 1.756 57.051 55.300 -0.008 0.000 1.124 87 M CB -0.132 32.473 32.600 0.009 0.000 1.353 87 M HN 0.901 nan 8.290 nan 0.000 0.410 88 Y N -0.564 119.792 120.300 0.093 0.000 2.556 88 Y HA -0.098 4.451 4.550 -0.001 0.000 0.290 88 Y C 1.231 177.106 175.900 -0.042 0.000 1.149 88 Y CA 0.866 58.971 58.100 0.010 0.000 1.329 88 Y CB -1.008 37.447 38.460 -0.009 0.000 0.975 88 Y HN 0.339 nan 8.280 nan 0.000 0.561 89 E N 0.510 120.704 120.200 -0.010 0.000 2.489 89 E HA 0.173 4.523 4.350 -0.001 0.000 0.193 89 E C 1.544 177.946 176.600 -0.330 0.000 1.057 89 E CA 0.376 56.712 56.400 -0.105 0.000 0.866 89 E CB 0.109 29.703 29.700 -0.178 0.000 0.916 89 E HN 0.754 nan 8.360 nan 0.000 0.500 90 G N 0.798 109.470 108.800 -0.214 0.000 2.175 90 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.244 90 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.244 90 G C -0.249 174.474 174.900 -0.293 0.000 0.982 90 G CA -0.285 44.669 45.100 -0.245 0.000 0.641 90 G HN 0.216 nan 8.290 nan 0.000 0.527 91 Y N 2.482 122.658 120.300 -0.206 0.000 2.496 91 Y HA 0.394 4.944 4.550 -0.001 0.000 0.334 91 Y C -1.331 174.332 175.900 -0.395 0.000 1.080 91 Y CA -1.872 56.025 58.100 -0.339 0.000 1.355 91 Y CB 0.493 38.753 38.460 -0.334 0.000 1.193 91 Y HN 0.053 nan 8.280 nan 0.000 0.523 92 P HA 0.046 nan 4.420 nan 0.000 0.272 92 P C 0.779 177.778 177.300 -0.502 0.000 1.223 92 P CA -0.116 62.676 63.100 -0.513 0.000 0.784 92 P CB 1.111 32.253 31.700 -0.931 0.000 0.923 93 L N 1.090 122.159 121.223 -0.257 0.000 2.189 93 L HA -0.144 4.196 4.340 -0.001 0.000 0.214 93 L C 2.198 179.000 176.870 -0.114 0.000 1.097 93 L CA 1.413 56.162 54.840 -0.151 0.000 0.764 93 L CB -0.742 41.289 42.059 -0.048 0.000 0.900 93 L HN 0.614 nan 8.230 nan 0.000 0.436 94 W N -0.362 120.922 121.300 -0.027 0.000 2.961 94 W HA -0.007 4.652 4.660 -0.001 0.000 0.240 94 W C 1.423 177.980 176.519 0.063 0.000 1.305 94 W CA 0.008 57.366 57.345 0.022 0.000 1.465 94 W CB -0.580 28.913 29.460 0.055 0.000 1.135 94 W HN 0.175 nan 8.180 nan 0.000 0.688 95 K N 0.216 120.404 120.400 -0.354 0.000 2.367 95 K HA 0.028 4.347 4.320 -0.001 0.000 0.198 95 K C 2.092 178.390 176.600 -0.503 0.000 1.132 95 K CA 0.211 56.237 56.287 -0.435 0.000 0.941 95 K CB 0.126 32.174 32.500 -0.753 0.000 1.052 95 K HN -0.125 nan 8.250 nan 0.000 0.507 96 V N 1.912 121.589 119.914 -0.395 0.000 2.392 96 V HA -0.229 3.891 4.120 -0.001 0.000 0.249 96 V C 2.227 178.234 176.094 -0.145 0.000 1.059 96 V CA 2.516 64.663 62.300 -0.253 0.000 1.051 96 V CB -0.423 31.300 31.823 -0.166 0.000 0.658 96 V HN 0.543 nan 8.190 nan 0.000 0.455 97 T N -3.492 110.982 114.554 -0.134 0.000 3.060 97 T HA -0.006 4.344 4.350 -0.001 0.000 0.249 97 T C 1.602 176.191 174.700 -0.186 0.000 1.079 97 T CA 0.288 62.297 62.100 -0.152 0.000 1.013 97 T CB -0.349 68.442 68.868 -0.129 0.000 0.975 97 T HN 0.340 nan 8.240 nan 0.000 0.518 98 F N 3.891 123.655 119.950 -0.310 0.000 2.087 98 F HA -0.005 4.521 4.527 -0.001 0.000 0.299 98 F C -1.090 174.386 175.800 -0.540 0.000 1.100 98 F CA 1.110 58.885 58.000 -0.375 0.000 1.226 98 F CB -1.352 37.269 39.000 -0.632 0.000 0.983 98 F HN 0.169 nan 8.300 nan 0.000 0.479 99 P HA -0.204 nan 4.420 nan 0.000 0.215 99 P C 2.122 178.606 177.300 -1.360 0.000 1.157 99 P CA 2.421 64.829 63.100 -1.153 0.000 0.874 99 P CB -0.112 31.071 31.700 -0.862 0.000 0.790 100 V N -0.532 118.847 119.914 -0.891 0.000 2.332 100 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 100 V C 2.514 178.351 176.094 -0.429 0.000 1.055 100 V CA 1.912 63.871 62.300 -0.569 0.000 1.038 100 V CB -0.987 30.662 31.823 -0.290 0.000 0.651 100 V HN -0.007 nan 8.190 nan 0.000 0.450 101 R N -0.087 120.079 120.500 -0.556 0.000 2.091 101 R HA -0.110 4.230 4.340 -0.001 0.000 0.238 101 R C 2.115 178.187 176.300 -0.381 0.000 1.136 101 R CA 1.522 57.224 56.100 -0.663 0.000 0.959 101 R CB -0.901 28.745 30.300 -1.090 0.000 0.856 101 R HN 0.410 nan 8.270 nan 0.000 0.437 102 V N 0.217 119.840 119.914 -0.485 0.000 2.358 102 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 102 V C 1.923 178.073 176.094 0.094 0.000 1.047 102 V CA 1.479 63.632 62.300 -0.245 0.000 1.035 102 V CB -0.584 30.978 31.823 -0.435 0.000 0.658 102 V HN 0.146 nan 8.190 nan 0.000 0.452 103 F N 0.884 120.803 119.950 -0.052 0.000 2.065 103 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 103 F C 2.518 178.351 175.800 0.054 0.000 1.112 103 F CA 1.935 59.943 58.000 0.013 0.000 1.212 103 F CB -1.628 37.361 39.000 -0.019 0.000 0.975 103 F HN 0.393 nan 8.300 nan 0.000 0.476 104 H N 0.216 119.389 119.070 0.171 0.000 2.289 104 H HA -0.169 4.387 4.556 -0.001 0.000 0.296 104 H C 2.037 177.433 175.328 0.113 0.000 1.091 104 H CA 2.170 58.286 56.048 0.113 0.000 1.274 104 H CB -0.590 29.222 29.762 0.084 0.000 1.364 104 H HN 0.247 nan 8.280 nan 0.000 0.490 105 L N -0.182 121.063 121.223 0.037 0.000 2.353 105 L HA -0.105 4.235 4.340 -0.001 0.000 0.220 105 L C 1.530 178.390 176.870 -0.016 0.000 1.133 105 L CA 0.139 54.943 54.840 -0.059 0.000 0.798 105 L CB -0.205 41.886 42.059 0.053 0.000 0.922 105 L HN 0.320 nan 8.230 nan 0.000 0.445 106 L N -0.253 121.007 121.223 0.062 0.000 2.599 106 L HA 0.119 4.459 4.340 -0.001 0.000 0.230 106 L C 1.616 178.509 176.870 0.038 0.000 1.141 106 L CA 1.163 56.056 54.840 0.088 0.000 0.877 106 L CB -0.660 41.513 42.059 0.190 0.000 1.009 106 L HN 0.366 nan 8.230 nan 0.000 0.447 107 G N -1.619 107.170 108.800 -0.018 0.000 2.176 107 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.232 107 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.232 107 G C 0.434 175.334 174.900 -0.000 0.000 0.986 107 G CA 0.107 45.189 45.100 -0.030 0.000 0.643 107 G HN 0.081 nan 8.290 nan 0.000 0.522 108 V N 1.919 121.852 119.914 0.032 0.000 2.617 108 V HA 0.339 4.459 4.120 -0.001 0.000 0.304 108 V C 1.255 177.394 176.094 0.075 0.000 1.040 108 V CA 1.750 64.077 62.300 0.045 0.000 1.149 108 V CB 1.237 33.096 31.823 0.061 0.000 0.914 108 V HN 0.672 nan 8.190 nan 0.000 0.487 109 D N 1.215 121.651 120.400 0.060 0.000 2.500 109 D HA 0.152 4.792 4.640 -0.001 0.000 0.217 109 D C 0.209 176.554 176.300 0.075 0.000 1.159 109 D CA -0.044 54.003 54.000 0.078 0.000 0.828 109 D CB 0.579 41.415 40.800 0.060 0.000 1.039 109 D HN 0.513 nan 8.370 nan 0.000 0.512 110 T N 0.274 114.867 114.554 0.064 0.000 2.916 110 T HA 0.565 4.915 4.350 -0.001 0.000 0.305 110 T C -1.767 172.951 174.700 0.031 0.000 1.119 110 T CA -0.736 61.409 62.100 0.076 0.000 1.008 110 T CB 2.261 71.200 68.868 0.119 0.000 1.129 110 T HN 0.110 nan 8.240 nan 0.000 0.480 111 L N 2.964 124.188 121.223 0.003 0.000 2.439 111 L HA 0.808 5.147 4.340 -0.001 0.000 0.270 111 L C -1.084 175.653 176.870 -0.221 0.000 0.972 111 L CA -0.766 54.036 54.840 -0.063 0.000 0.836 111 L CB 1.666 43.721 42.059 -0.006 0.000 1.255 111 L HN 0.533 nan 8.230 nan 0.000 0.404 112 V N 6.800 126.510 119.914 -0.340 0.000 2.347 112 V HA 0.737 4.857 4.120 -0.001 0.000 0.280 112 V C -0.768 175.126 176.094 -0.334 0.000 1.021 112 V CA -0.217 61.687 62.300 -0.660 0.000 0.847 112 V CB 1.675 33.000 31.823 -0.830 0.000 0.990 112 V HN 0.744 nan 8.190 nan 0.000 0.444 113 V N 4.246 123.988 119.914 -0.288 0.000 2.427 113 V HA 0.920 5.040 4.120 -0.001 0.000 0.286 113 V C 0.209 176.224 176.094 -0.133 0.000 1.034 113 V CA 0.381 62.586 62.300 -0.158 0.000 0.893 113 V CB 0.916 32.668 31.823 -0.117 0.000 0.982 113 V HN 1.089 nan 8.190 nan 0.000 0.452 114 T N 1.816 116.330 114.554 -0.067 0.000 2.910 114 T HA 0.892 5.242 4.350 -0.001 0.000 0.287 114 T C -0.576 174.113 174.700 -0.020 0.000 1.050 114 T CA -0.382 61.717 62.100 -0.003 0.000 1.011 114 T CB 2.000 70.904 68.868 0.061 0.000 1.195 114 T HN 1.503 nan 8.240 nan 0.000 0.540 115 N N -1.298 117.414 118.700 0.020 0.000 3.533 115 N HA 0.513 5.253 4.740 -0.001 0.000 0.229 115 N C -1.885 173.686 175.510 0.101 0.000 1.418 115 N CA -0.832 52.250 53.050 0.053 0.000 0.880 115 N CB 0.869 39.361 38.487 0.009 0.000 1.415 115 N HN 1.048 nan 8.380 nan 0.000 0.491 116 A N -0.302 122.602 122.820 0.140 0.000 2.304 116 A HA 0.965 5.285 4.320 -0.001 0.000 0.323 116 A C -0.482 177.202 177.584 0.167 0.000 1.195 116 A CA -0.020 52.093 52.037 0.127 0.000 0.826 116 A CB 0.468 19.522 19.000 0.090 0.000 1.184 116 A HN 1.264 nan 8.150 nan 0.000 0.496 117 A N 1.392 124.303 122.820 0.151 0.000 2.566 117 A HA 0.869 5.189 4.320 -0.001 0.000 0.292 117 A C 0.189 177.805 177.584 0.054 0.000 1.112 117 A CA -0.128 51.995 52.037 0.144 0.000 0.707 117 A CB 1.083 20.233 19.000 0.249 0.000 1.302 117 A HN 1.827 nan 8.150 nan 0.000 0.409 118 G N -0.583 108.205 108.800 -0.020 0.000 2.448 118 G HA2 0.510 4.469 3.960 -0.001 0.000 0.285 118 G HA3 0.510 4.469 3.960 -0.001 0.000 0.285 118 G C 0.296 175.152 174.900 -0.073 0.000 1.176 118 G CA 0.114 45.168 45.100 -0.076 0.000 0.852 118 G HN 1.329 nan 8.290 nan 0.000 0.530 119 G N 0.405 109.163 108.800 -0.071 0.000 2.393 119 G HA2 0.411 4.370 3.960 -0.001 0.000 0.311 119 G HA3 0.411 4.370 3.960 -0.001 0.000 0.311 119 G C 0.878 175.642 174.900 -0.227 0.000 1.067 119 G CA -0.527 44.489 45.100 -0.140 0.000 1.000 119 G HN 0.497 nan 8.290 nan 0.000 0.422 120 L N 2.118 123.138 121.223 -0.338 0.000 2.095 120 L HA 0.053 4.393 4.340 -0.001 0.000 0.204 120 L C 1.432 178.133 176.870 -0.282 0.000 1.080 120 L CA 0.083 54.763 54.840 -0.267 0.000 0.759 120 L CB -0.208 41.702 42.059 -0.249 0.000 0.914 120 L HN 0.431 nan 8.230 nan 0.000 0.439 121 N N 1.429 119.840 118.700 -0.481 0.000 2.452 121 N HA 0.008 4.748 4.740 -0.001 0.000 0.266 121 N C -1.575 173.863 175.510 -0.121 0.000 1.175 121 N CA -1.721 51.131 53.050 -0.330 0.000 0.945 121 N CB 1.033 39.246 38.487 -0.456 0.000 1.063 121 N HN -0.079 nan 8.380 nan 0.000 0.472 122 P HA -0.184 nan 4.420 nan 0.000 0.217 122 P C 0.696 178.055 177.300 0.098 0.000 1.148 122 P CA 1.267 64.381 63.100 0.023 0.000 0.828 122 P CB 0.449 32.154 31.700 0.008 0.000 0.783 123 K N -0.537 119.957 120.400 0.156 0.000 2.074 123 K HA -0.068 4.252 4.320 -0.001 0.000 0.209 123 K C 0.865 177.609 176.600 0.239 0.000 1.048 123 K CA 0.696 57.096 56.287 0.187 0.000 0.926 123 K CB -1.233 31.394 32.500 0.212 0.000 0.713 123 K HN 0.099 nan 8.250 nan 0.000 0.444 124 F N 1.808 121.748 119.950 -0.016 0.000 2.629 124 F HA -0.007 4.520 4.527 -0.001 0.000 0.377 124 F C 0.474 176.264 175.800 -0.016 0.000 1.101 124 F CA 0.103 58.093 58.000 -0.018 0.000 1.301 124 F CB -0.048 38.940 39.000 -0.020 0.000 1.062 124 F HN 0.020 nan 8.300 nan 0.000 0.583 125 E N 1.160 121.419 120.200 0.097 0.000 2.212 125 E HA 0.466 4.816 4.350 -0.001 0.000 0.268 125 E C -0.795 175.838 176.600 0.056 0.000 0.902 125 E CA -1.180 55.254 56.400 0.056 0.000 0.779 125 E CB 2.270 31.979 29.700 0.014 0.000 1.172 125 E HN 0.456 nan 8.360 nan 0.000 0.409 126 V N 2.516 122.459 119.914 0.048 0.000 3.209 126 V HA 0.213 4.332 4.120 -0.001 0.000 0.305 126 V C 1.221 177.332 176.094 0.027 0.000 1.127 126 V CA 1.653 63.978 62.300 0.041 0.000 1.235 126 V CB 0.198 32.034 31.823 0.023 0.000 0.987 126 V HN 0.978 nan 8.190 nan 0.000 0.499 127 G N 3.395 112.211 108.800 0.028 0.000 2.267 127 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.257 127 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.257 127 G C -0.017 174.883 174.900 0.001 0.000 0.998 127 G CA 0.413 45.525 45.100 0.020 0.000 0.620 127 G HN 1.017 nan 8.290 nan 0.000 0.529 128 D N 0.595 120.983 120.400 -0.021 0.000 2.443 128 D HA 0.432 5.072 4.640 -0.001 0.000 0.239 128 D C 0.950 177.185 176.300 -0.108 0.000 1.136 128 D CA 0.235 54.169 54.000 -0.111 0.000 0.879 128 D CB 0.590 41.261 40.800 -0.216 0.000 1.195 128 D HN 0.363 nan 8.370 nan 0.000 0.443 129 I N 2.588 123.039 120.570 -0.199 0.000 2.336 129 I HA 0.221 4.390 4.170 -0.001 0.000 0.292 129 I C 0.158 176.174 176.117 -0.168 0.000 0.991 129 I CA -0.455 60.759 61.300 -0.142 0.000 1.227 129 I CB 1.130 38.988 38.000 -0.236 0.000 1.366 129 I HN 0.153 nan 8.210 nan 0.000 0.466 130 M N 7.655 127.261 119.600 0.011 0.000 2.167 130 M HA 0.386 4.866 4.480 -0.001 0.000 0.333 130 M C -1.234 175.142 176.300 0.126 0.000 1.030 130 M CA -0.718 54.600 55.300 0.031 0.000 0.963 130 M CB 1.523 34.253 32.600 0.218 0.000 1.589 130 M HN 0.511 nan 8.290 nan 0.000 0.431 131 L N 6.170 127.455 121.223 0.104 0.000 2.410 131 L HA 0.287 4.627 4.340 -0.001 0.000 0.273 131 L C -0.615 176.177 176.870 -0.130 0.000 1.144 131 L CA -0.125 54.723 54.840 0.014 0.000 0.863 131 L CB 0.554 42.663 42.059 0.083 0.000 1.140 131 L HN 0.760 nan 8.230 nan 0.000 0.463 132 I N 6.139 126.517 120.570 -0.320 0.000 2.363 132 I HA 0.042 4.211 4.170 -0.001 0.000 0.292 132 I C 1.338 177.155 176.117 -0.500 0.000 1.075 132 I CA 0.229 61.250 61.300 -0.464 0.000 1.333 132 I CB 0.828 38.370 38.000 -0.764 0.000 1.415 132 I HN 0.716 nan 8.210 nan 0.000 0.502 133 R N 4.174 124.511 120.500 -0.270 0.000 2.090 133 R HA 0.049 4.389 4.340 -0.001 0.000 0.219 133 R C 0.183 176.467 176.300 -0.026 0.000 1.100 133 R CA 0.948 56.995 56.100 -0.089 0.000 0.991 133 R CB 0.432 30.724 30.300 -0.013 0.000 0.893 133 R HN 0.634 nan 8.270 nan 0.000 0.443 134 D N -1.302 119.029 120.400 -0.115 0.000 2.677 134 D HA 0.207 4.847 4.640 -0.001 0.000 0.298 134 D C -1.626 174.727 176.300 0.088 0.000 1.250 134 D CA -0.463 53.580 54.000 0.071 0.000 0.888 134 D CB 1.565 42.410 40.800 0.074 0.000 1.397 134 D HN 0.390 nan 8.370 nan 0.000 0.461 135 H N -1.187 118.016 119.070 0.222 0.000 3.012 135 H HA 0.596 5.152 4.556 -0.001 0.000 0.367 135 H C -1.059 174.325 175.328 0.092 0.000 1.211 135 H CA -0.925 55.237 56.048 0.190 0.000 1.139 135 H CB 1.232 31.192 29.762 0.329 0.000 1.838 135 H HN 0.195 nan 8.280 nan 0.000 0.550 136 I N 2.813 123.512 120.570 0.215 0.000 2.354 136 I HA 0.049 4.218 4.170 -0.001 0.000 0.286 136 I C -0.047 175.977 176.117 -0.154 0.000 1.007 136 I CA -0.636 60.683 61.300 0.030 0.000 1.167 136 I CB 1.197 39.181 38.000 -0.026 0.000 1.320 136 I HN 0.524 nan 8.210 nan 0.000 0.458 137 N N 6.905 125.433 118.700 -0.285 0.000 3.188 137 N HA 0.108 4.848 4.740 -0.001 0.000 0.279 137 N C 0.832 175.993 175.510 -0.582 0.000 1.213 137 N CA -0.220 52.589 53.050 -0.402 0.000 1.138 137 N CB 0.433 38.725 38.487 -0.323 0.000 1.417 137 N HN 0.480 nan 8.380 nan 0.000 0.526 138 L N 3.024 123.970 121.223 -0.462 0.000 1.997 138 L HA -0.078 4.262 4.340 -0.001 0.000 0.216 138 L C -0.583 176.188 176.870 -0.166 0.000 1.074 138 L CA 1.965 56.594 54.840 -0.352 0.000 0.763 138 L CB -1.451 40.518 42.059 -0.151 0.000 0.890 138 L HN 0.414 nan 8.230 nan 0.000 0.434 139 P HA -0.067 nan 4.420 nan 0.000 0.220 139 P C 1.595 178.890 177.300 -0.010 0.000 1.148 139 P CA 1.432 64.515 63.100 -0.028 0.000 0.803 139 P CB -0.173 31.512 31.700 -0.025 0.000 0.782 140 G N -0.921 107.838 108.800 -0.070 0.000 2.422 140 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 140 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 140 G C 1.146 176.132 174.900 0.143 0.000 1.146 140 G CA 0.304 45.402 45.100 -0.004 0.000 0.769 140 G HN 0.117 nan 8.290 nan 0.000 0.547 141 F N 2.037 122.004 119.950 0.029 0.000 2.250 141 F HA -0.015 4.512 4.527 -0.001 0.000 0.301 141 F C 2.655 178.471 175.800 0.027 0.000 1.077 141 F CA 0.877 58.895 58.000 0.031 0.000 1.348 141 F CB -0.421 38.595 39.000 0.028 0.000 1.040 141 F HN 0.103 nan 8.300 nan 0.000 0.509 142 S N -1.495 114.331 115.700 0.211 0.000 2.556 142 S HA 0.404 4.874 4.470 -0.001 0.000 0.216 142 S C 1.836 176.490 174.600 0.089 0.000 0.970 142 S CA 0.527 58.802 58.200 0.125 0.000 0.912 142 S CB 0.501 63.759 63.200 0.097 0.000 0.790 142 S HN 0.524 nan 8.310 nan 0.000 0.504 143 G N 1.151 110.005 108.800 0.090 0.000 2.316 143 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.203 143 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.203 143 G C 0.044 174.976 174.900 0.053 0.000 0.999 143 G CA -0.606 44.534 45.100 0.067 0.000 0.649 143 G HN 0.324 nan 8.290 nan 0.000 0.489 144 Q N 1.577 121.404 119.800 0.045 0.000 2.815 144 Q HA 0.231 4.571 4.340 -0.001 0.000 0.235 144 Q C -0.395 175.614 176.000 0.015 0.000 1.354 144 Q CA 0.118 55.938 55.803 0.028 0.000 0.953 144 Q CB -0.001 28.748 28.738 0.018 0.000 1.613 144 Q HN 0.539 nan 8.270 nan 0.000 0.572 145 N N 2.223 120.936 118.700 0.021 0.000 2.346 145 N HA 0.240 4.980 4.740 -0.001 0.000 0.289 145 N C -2.026 173.485 175.510 0.002 0.000 1.027 145 N CA -1.822 51.231 53.050 0.005 0.000 0.864 145 N CB 2.085 40.584 38.487 0.019 0.000 1.370 145 N HN 0.011 nan 8.380 nan 0.000 0.481 146 P HA -0.095 nan 4.420 nan 0.000 0.223 146 P C 0.911 178.188 177.300 -0.038 0.000 1.144 146 P CA 0.600 63.692 63.100 -0.012 0.000 0.783 146 P CB 0.543 32.213 31.700 -0.050 0.000 0.771 147 L N -1.110 120.057 121.223 -0.094 0.000 2.628 147 L HA 0.198 4.538 4.340 -0.001 0.000 0.229 147 L C 1.348 178.154 176.870 -0.108 0.000 1.137 147 L CA -0.217 54.520 54.840 -0.172 0.000 0.909 147 L CB -1.284 40.607 42.059 -0.279 0.000 1.137 147 L HN -0.109 nan 8.230 nan 0.000 0.470 148 R N 1.006 121.484 120.500 -0.037 0.000 2.370 148 R HA 0.442 4.782 4.340 -0.001 0.000 0.309 148 R C 0.243 176.528 176.300 -0.025 0.000 1.059 148 R CA 0.926 57.016 56.100 -0.018 0.000 0.981 148 R CB 0.089 30.402 30.300 0.022 0.000 0.972 148 R HN 0.370 nan 8.270 nan 0.000 0.437 149 G N 4.739 113.513 108.800 -0.044 0.000 2.347 149 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.341 149 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.341 149 G C -3.023 171.844 174.900 -0.055 0.000 1.287 149 G CA -1.149 43.920 45.100 -0.051 0.000 0.984 149 G HN 0.416 nan 8.290 nan 0.000 0.526 150 P HA 0.299 nan 4.420 nan 0.000 0.276 150 P C -0.225 177.065 177.300 -0.017 0.000 1.243 150 P CA -0.247 62.833 63.100 -0.032 0.000 0.768 150 P CB 0.677 32.364 31.700 -0.021 0.000 0.856 151 N N 2.527 121.210 118.700 -0.028 0.000 2.513 151 N HA -0.004 4.736 4.740 -0.001 0.000 0.268 151 N C -0.489 175.065 175.510 0.073 0.000 1.180 151 N CA 0.332 53.387 53.050 0.009 0.000 0.948 151 N CB 0.208 38.678 38.487 -0.027 0.000 1.083 151 N HN 0.207 nan 8.380 nan 0.000 0.455 152 D N 2.316 122.819 120.400 0.173 0.000 2.396 152 D HA 0.072 4.711 4.640 -0.001 0.000 0.225 152 D C 0.327 176.698 176.300 0.118 0.000 1.121 152 D CA -0.240 53.860 54.000 0.166 0.000 0.853 152 D CB 0.865 41.877 40.800 0.353 0.000 1.043 152 D HN 0.583 nan 8.370 nan 0.000 0.500 153 E N 2.426 122.635 120.200 0.014 0.000 2.401 153 E HA -0.126 4.223 4.350 -0.001 0.000 0.199 153 E C 1.557 178.106 176.600 -0.084 0.000 1.023 153 E CA 0.692 57.079 56.400 -0.022 0.000 0.859 153 E CB 0.174 29.852 29.700 -0.036 0.000 0.780 153 E HN 0.275 nan 8.360 nan 0.000 0.523 154 R N -1.527 118.875 120.500 -0.163 0.000 2.189 154 R HA -0.006 4.334 4.340 -0.001 0.000 0.218 154 R C 0.867 177.001 176.300 -0.276 0.000 1.074 154 R CA 0.958 56.859 56.100 -0.331 0.000 0.991 154 R CB 0.006 29.845 30.300 -0.768 0.000 0.883 154 R HN 0.199 nan 8.270 nan 0.000 0.457 155 F N -2.208 117.711 119.950 -0.052 0.000 2.653 155 F HA 0.442 4.969 4.527 -0.001 0.000 0.288 155 F C 1.122 176.647 175.800 -0.458 0.000 1.121 155 F CA 0.647 58.543 58.000 -0.173 0.000 1.384 155 F CB 0.971 39.905 39.000 -0.111 0.000 1.115 155 F HN 0.059 nan 8.300 nan 0.000 0.599 156 G N -0.975 107.632 108.800 -0.322 0.000 2.317 156 G HA2 0.163 4.123 3.960 -0.001 0.000 0.293 156 G HA3 0.163 4.123 3.960 -0.001 0.000 0.293 156 G C -1.723 173.027 174.900 -0.249 0.000 1.287 156 G CA -0.935 43.823 45.100 -0.570 0.000 0.850 156 G HN -0.235 nan 8.290 nan 0.000 0.515 157 D N -0.663 119.657 120.400 -0.133 0.000 2.393 157 D HA 0.286 4.926 4.640 -0.001 0.000 0.246 157 D C 1.376 177.751 176.300 0.124 0.000 1.275 157 D CA -0.468 53.556 54.000 0.040 0.000 0.979 157 D CB 0.855 41.690 40.800 0.059 0.000 1.101 157 D HN 0.292 nan 8.370 nan 0.000 0.505 158 R N -0.156 120.328 120.500 -0.026 0.000 2.112 158 R HA 0.046 4.386 4.340 -0.001 0.000 0.216 158 R C 0.061 176.008 176.300 -0.587 0.000 1.080 158 R CA 0.639 56.537 56.100 -0.337 0.000 0.996 158 R CB -0.047 29.958 30.300 -0.491 0.000 0.902 158 R HN 0.312 nan 8.270 nan 0.000 0.449 159 F N 1.926 121.921 119.950 0.075 0.000 2.449 159 F HA 0.408 4.934 4.527 -0.001 0.000 0.329 159 F C -1.985 173.855 175.800 0.068 0.000 1.245 159 F CA -2.363 55.674 58.000 0.060 0.000 1.193 159 F CB 0.766 39.792 39.000 0.042 0.000 1.425 159 F HN -0.158 nan 8.300 nan 0.000 0.544 160 P HA 0.188 nan 4.420 nan 0.000 0.267 160 P C -0.393 176.980 177.300 0.122 0.000 1.200 160 P CA -0.138 63.049 63.100 0.146 0.000 0.772 160 P CB 0.825 32.619 31.700 0.157 0.000 0.855 161 A N 3.036 125.905 122.820 0.082 0.000 2.289 161 A HA 0.400 4.719 4.320 -0.001 0.000 0.298 161 A C 0.616 178.217 177.584 0.027 0.000 1.208 161 A CA -0.272 51.800 52.037 0.059 0.000 0.845 161 A CB 0.133 19.157 19.000 0.040 0.000 1.125 161 A HN 0.459 nan 8.150 nan 0.000 0.517 162 M N 2.122 121.736 119.600 0.023 0.000 2.337 162 M HA 0.011 4.490 4.480 -0.001 0.000 0.256 162 M C 1.968 178.226 176.300 -0.070 0.000 1.075 162 M CA 0.948 56.230 55.300 -0.031 0.000 1.024 162 M CB -0.888 31.723 32.600 0.019 0.000 1.429 162 M HN 0.910 nan 8.290 nan 0.000 0.497 163 S N 1.314 117.002 115.700 -0.020 0.000 2.400 163 S HA -0.156 4.313 4.470 -0.001 0.000 0.232 163 S C 0.958 175.540 174.600 -0.030 0.000 1.025 163 S CA 1.706 59.898 58.200 -0.014 0.000 0.993 163 S CB -0.731 62.475 63.200 0.011 0.000 0.808 163 S HN 0.536 nan 8.310 nan 0.000 0.478 164 D N 0.979 121.354 120.400 -0.042 0.000 2.491 164 D HA 0.582 5.222 4.640 -0.001 0.000 0.228 164 D C 1.315 177.553 176.300 -0.103 0.000 1.183 164 D CA 0.274 54.246 54.000 -0.045 0.000 0.827 164 D CB -0.016 40.770 40.800 -0.023 0.000 0.989 164 D HN 0.371 nan 8.370 nan 0.000 0.494 165 A N 0.284 122.981 122.820 -0.206 0.000 1.849 165 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 165 A C 0.433 177.726 177.584 -0.485 0.000 1.202 165 A CA 0.806 52.598 52.037 -0.409 0.000 0.629 165 A CB -1.171 17.422 19.000 -0.678 0.000 0.834 165 A HN 0.349 nan 8.150 nan 0.000 0.447 166 Y N 1.405 121.676 120.300 -0.048 0.000 2.640 166 Y HA 0.291 4.841 4.550 -0.001 0.000 0.355 166 Y C 0.256 176.155 175.900 -0.003 0.000 1.088 166 Y CA -1.100 56.988 58.100 -0.020 0.000 1.443 166 Y CB -0.878 37.557 38.460 -0.041 0.000 1.224 166 Y HN 0.356 nan 8.280 nan 0.000 0.516 167 D N 2.835 123.273 120.400 0.063 0.000 3.061 167 D HA -0.176 4.463 4.640 -0.001 0.000 0.226 167 D C 1.575 177.894 176.300 0.032 0.000 1.168 167 D CA 0.571 54.595 54.000 0.040 0.000 0.822 167 D CB 0.565 41.395 40.800 0.050 0.000 1.152 167 D HN 0.606 nan 8.370 nan 0.000 0.555 168 R N 2.488 123.000 120.500 0.021 0.000 2.091 168 R HA -0.196 4.144 4.340 -0.001 0.000 0.238 168 R C 1.462 177.759 176.300 -0.005 0.000 1.136 168 R CA 1.947 58.057 56.100 0.016 0.000 0.959 168 R CB -0.291 30.018 30.300 0.015 0.000 0.856 168 R HN 0.530 nan 8.270 nan 0.000 0.437 169 T N 1.748 116.291 114.554 -0.018 0.000 2.555 169 T HA -0.203 4.146 4.350 -0.001 0.000 0.264 169 T C 1.858 176.510 174.700 -0.079 0.000 1.083 169 T CA 1.837 63.914 62.100 -0.037 0.000 1.179 169 T CB -0.206 68.639 68.868 -0.038 0.000 0.863 169 T HN 0.202 nan 8.240 nan 0.000 0.412 170 M N 1.136 120.647 119.600 -0.148 0.000 2.337 170 M HA -0.075 4.405 4.480 -0.001 0.000 0.261 170 M C 2.158 178.314 176.300 -0.239 0.000 1.067 170 M CA 1.390 56.492 55.300 -0.331 0.000 1.074 170 M CB -1.107 31.094 32.600 -0.664 0.000 1.395 170 M HN 0.284 nan 8.290 nan 0.000 0.431 171 R N -0.351 120.093 120.500 -0.093 0.000 2.119 171 R HA -0.073 4.267 4.340 -0.001 0.000 0.222 171 R C 2.186 178.500 176.300 0.024 0.000 1.088 171 R CA 0.723 56.815 56.100 -0.013 0.000 0.984 171 R CB -0.118 30.193 30.300 0.018 0.000 0.884 171 R HN 0.447 nan 8.270 nan 0.000 0.447 172 Q N 0.730 120.535 119.800 0.007 0.000 2.049 172 Q HA -0.086 4.253 4.340 -0.001 0.000 0.198 172 Q C 2.051 178.076 176.000 0.041 0.000 0.971 172 Q CA 1.318 57.138 55.803 0.029 0.000 0.833 172 Q CB -0.347 28.400 28.738 0.016 0.000 0.896 172 Q HN 0.158 nan 8.270 nan 0.000 0.434 173 R N 0.797 121.298 120.500 0.003 0.000 2.083 173 R HA -0.103 4.237 4.340 -0.001 0.000 0.237 173 R C 2.263 178.611 176.300 0.080 0.000 1.137 173 R CA 1.632 57.738 56.100 0.010 0.000 0.951 173 R CB -0.604 29.661 30.300 -0.059 0.000 0.851 173 R HN 0.333 nan 8.270 nan 0.000 0.434 174 A N 0.296 123.167 122.820 0.085 0.000 1.902 174 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 174 A C 2.121 179.975 177.584 0.450 0.000 1.181 174 A CA 1.293 53.498 52.037 0.280 0.000 0.623 174 A CB -0.558 18.640 19.000 0.330 0.000 0.818 174 A HN 0.263 nan 8.150 nan 0.000 0.443 175 L N -0.390 121.000 121.223 0.278 0.000 2.141 175 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 175 L C 2.822 179.837 176.870 0.242 0.000 1.094 175 L CA 1.311 56.296 54.840 0.242 0.000 0.763 175 L CB -0.281 41.861 42.059 0.139 0.000 0.908 175 L HN 0.338 nan 8.230 nan 0.000 0.437 176 S N -0.907 114.907 115.700 0.190 0.000 2.335 176 S HA -0.168 4.301 4.470 -0.001 0.000 0.216 176 S C 1.978 176.688 174.600 0.183 0.000 1.032 176 S CA 1.767 60.055 58.200 0.146 0.000 1.000 176 S CB -0.493 62.765 63.200 0.097 0.000 0.928 176 S HN 0.379 nan 8.310 nan 0.000 0.434 177 T N 1.581 116.272 114.554 0.228 0.000 2.721 177 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 177 T C 1.293 176.174 174.700 0.302 0.000 1.038 177 T CA 1.297 63.559 62.100 0.269 0.000 1.145 177 T CB -0.401 68.674 68.868 0.347 0.000 0.858 177 T HN 0.553 nan 8.240 nan 0.000 0.459 178 W N 2.029 123.420 121.300 0.151 0.000 2.363 178 W HA -0.125 4.535 4.660 -0.000 0.000 0.296 178 W C 1.896 178.356 176.519 -0.098 0.000 1.212 178 W CA 1.115 58.365 57.345 -0.159 0.000 1.260 178 W CB -0.128 29.187 29.460 -0.243 0.000 1.131 178 W HN 0.298 nan 8.180 nan 0.000 0.530 179 K N 0.238 120.692 120.400 0.090 0.000 2.001 179 K HA -0.275 4.044 4.320 -0.001 0.000 0.208 179 K C 2.169 178.730 176.600 -0.065 0.000 1.048 179 K CA 2.138 58.422 56.287 -0.005 0.000 0.932 179 K CB -0.727 31.812 32.500 0.065 0.000 0.715 179 K HN 0.250 nan 8.250 nan 0.000 0.437 180 Q N 1.053 120.845 119.800 -0.014 0.000 2.133 180 Q HA -0.217 4.123 4.340 -0.001 0.000 0.208 180 Q C 1.925 177.876 176.000 -0.081 0.000 0.991 180 Q CA 2.036 57.824 55.803 -0.025 0.000 0.867 180 Q CB -0.479 28.268 28.738 0.016 0.000 0.911 180 Q HN 0.272 nan 8.270 nan 0.000 0.417 181 M N 0.141 119.656 119.600 -0.141 0.000 2.279 181 M HA 0.017 4.497 4.480 -0.001 0.000 0.264 181 M C 0.975 177.119 176.300 -0.260 0.000 1.062 181 M CA 1.147 56.315 55.300 -0.220 0.000 1.099 181 M CB -0.293 32.083 32.600 -0.373 0.000 1.394 181 M HN 0.577 nan 8.290 nan 0.000 0.426 182 G N 1.285 109.923 108.800 -0.270 0.000 2.353 182 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.294 182 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.294 182 G C 0.296 175.009 174.900 -0.311 0.000 1.077 182 G CA 0.017 44.980 45.100 -0.228 0.000 1.098 182 G HN 0.500 nan 8.290 nan 0.000 0.511 183 E N -0.500 119.392 120.200 -0.513 0.000 2.318 183 E HA -0.014 4.335 4.350 -0.001 0.000 0.193 183 E C 1.858 178.309 176.600 -0.248 0.000 0.998 183 E CA 1.111 57.167 56.400 -0.573 0.000 0.859 183 E CB 0.063 28.953 29.700 -1.351 0.000 0.812 183 E HN 0.718 nan 8.360 nan 0.000 0.492 184 Q N -1.062 118.650 119.800 -0.146 0.000 4.846 184 Q HA -0.195 4.145 4.340 -0.001 0.000 0.255 184 Q C 0.756 176.798 176.000 0.070 0.000 2.461 184 Q CA 1.258 57.044 55.803 -0.028 0.000 0.344 184 Q CB -1.381 27.337 28.738 -0.033 0.000 0.187 184 Q HN 0.144 nan 8.270 nan 0.000 0.596 185 R N 3.281 123.859 120.500 0.130 0.000 2.387 185 R HA 0.096 4.436 4.340 -0.001 0.000 0.321 185 R C -0.244 176.263 176.300 0.344 0.000 1.174 185 R CA 0.353 56.555 56.100 0.169 0.000 1.002 185 R CB -0.195 30.189 30.300 0.140 0.000 1.028 185 R HN 0.179 nan 8.270 nan 0.000 0.482 186 E N 2.955 123.273 120.200 0.196 0.000 2.558 186 E HA -0.159 4.191 4.350 -0.001 0.000 0.255 186 E C -0.186 176.288 176.600 -0.209 0.000 0.968 186 E CA -0.119 56.374 56.400 0.155 0.000 0.939 186 E CB 0.376 30.117 29.700 0.068 0.000 0.921 186 E HN 0.366 nan 8.360 nan 0.000 0.477 187 L N 5.689 126.470 121.223 -0.737 0.000 2.700 187 L HA -0.156 4.184 4.340 -0.001 0.000 0.276 187 L C 0.486 177.084 176.870 -0.454 0.000 1.200 187 L CA 0.724 54.928 54.840 -1.060 0.000 0.951 187 L CB 0.262 41.791 42.059 -0.883 0.000 1.226 187 L HN 0.361 nan 8.230 nan 0.000 0.489 188 Q N 4.504 124.031 119.800 -0.455 0.000 2.524 188 Q HA 0.190 4.530 4.340 -0.001 0.000 0.246 188 Q C -0.290 175.593 176.000 -0.195 0.000 1.063 188 Q CA 0.278 55.851 55.803 -0.384 0.000 0.945 188 Q CB 0.666 28.974 28.738 -0.717 0.000 1.292 188 Q HN 0.746 nan 8.270 nan 0.000 0.518 189 E N -1.282 118.869 120.200 -0.082 0.000 2.335 189 E HA 0.620 4.970 4.350 -0.001 0.000 0.280 189 E C -1.292 175.383 176.600 0.126 0.000 0.918 189 E CA -0.379 56.035 56.400 0.024 0.000 0.765 189 E CB 1.639 31.346 29.700 0.012 0.000 1.218 189 E HN 0.711 nan 8.360 nan 0.000 0.425 190 G N 1.156 110.032 108.800 0.126 0.000 2.349 190 G HA2 0.254 4.213 3.960 -0.001 0.000 0.294 190 G HA3 0.254 4.213 3.960 -0.001 0.000 0.294 190 G C -1.127 173.811 174.900 0.063 0.000 1.380 190 G CA -0.671 44.508 45.100 0.132 0.000 0.811 190 G HN 0.352 nan 8.290 nan 0.000 0.519 191 T N 0.534 115.115 114.554 0.044 0.000 2.884 191 T HA 0.414 4.763 4.350 -0.001 0.000 0.298 191 T C -0.838 173.903 174.700 0.068 0.000 0.998 191 T CA 0.440 62.564 62.100 0.042 0.000 1.124 191 T CB 0.839 69.729 68.868 0.037 0.000 0.931 191 T HN 0.499 nan 8.240 nan 0.000 0.531 192 Y N 3.345 123.622 120.300 -0.038 0.000 2.331 192 Y HA 0.558 5.108 4.550 -0.001 0.000 0.338 192 Y C -0.565 175.338 175.900 0.005 0.000 0.992 192 Y CA -1.038 57.045 58.100 -0.028 0.000 1.121 192 Y CB 1.053 39.482 38.460 -0.051 0.000 1.184 192 Y HN 0.422 nan 8.280 nan 0.000 0.469 193 V N 9.325 128.894 119.914 -0.574 0.000 2.347 193 V HA 0.332 4.452 4.120 -0.001 0.000 0.280 193 V C -0.331 175.396 176.094 -0.612 0.000 1.021 193 V CA -0.693 61.348 62.300 -0.433 0.000 0.847 193 V CB 0.791 32.458 31.823 -0.260 0.000 0.990 193 V HN 0.986 nan 8.190 nan 0.000 0.444 194 M N 6.928 126.314 119.600 -0.356 0.000 2.242 194 M HA 0.566 5.045 4.480 -0.001 0.000 0.344 194 M C -1.479 174.743 176.300 -0.130 0.000 1.140 194 M CA 0.125 55.315 55.300 -0.183 0.000 1.160 194 M CB 1.407 33.993 32.600 -0.024 0.000 1.491 194 M HN 0.531 nan 8.290 nan 0.000 0.459 195 V N 4.087 123.972 119.914 -0.048 0.000 2.752 195 V HA 0.610 4.730 4.120 -0.001 0.000 0.302 195 V C -0.243 175.891 176.094 0.068 0.000 1.133 195 V CA -0.545 61.749 62.300 -0.010 0.000 0.919 195 V CB 1.783 33.592 31.823 -0.024 0.000 1.026 195 V HN 1.107 nan 8.190 nan 0.000 0.429 196 A N 3.729 126.594 122.820 0.075 0.000 2.710 196 A HA 0.953 5.273 4.320 -0.001 0.000 0.253 196 A C 0.775 178.435 177.584 0.127 0.000 1.658 196 A CA 0.052 52.169 52.037 0.135 0.000 0.851 196 A CB -0.211 18.847 19.000 0.097 0.000 1.658 196 A HN 2.503 nan 8.150 nan 0.000 0.585 197 G N -1.466 107.416 108.800 0.136 0.000 2.977 197 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.686 197 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.686 197 G C -1.333 173.553 174.900 -0.023 0.000 1.088 197 G CA -0.028 45.107 45.100 0.058 0.000 0.845 197 G HN 0.598 nan 8.290 nan 0.000 0.565 198 P HA -0.043 nan 4.420 nan 0.000 0.221 198 P C 1.401 178.425 177.300 -0.459 0.000 1.150 198 P CA 1.238 64.043 63.100 -0.493 0.000 0.800 198 P CB -0.097 31.310 31.700 -0.488 0.000 0.787 199 S N -0.232 115.295 115.700 -0.288 0.000 2.580 199 S HA 0.149 4.619 4.470 -0.001 0.000 0.266 199 S C 0.091 174.585 174.600 -0.178 0.000 1.354 199 S CA -0.404 57.624 58.200 -0.287 0.000 1.008 199 S CB -0.274 62.844 63.200 -0.137 0.000 0.898 199 S HN -0.135 nan 8.310 nan 0.000 0.555 200 F N 0.765 120.684 119.950 -0.051 0.000 2.378 200 F HA 0.478 5.004 4.527 -0.001 0.000 0.325 200 F C 0.897 176.681 175.800 -0.027 0.000 1.097 200 F CA -1.528 56.449 58.000 -0.037 0.000 1.079 200 F CB 0.224 39.206 39.000 -0.029 0.000 1.240 200 F HN 0.556 nan 8.300 nan 0.000 0.519 201 E N 0.012 120.329 120.200 0.196 0.000 2.436 201 E HA 0.197 4.546 4.350 -0.001 0.000 0.262 201 E C 0.216 176.854 176.600 0.064 0.000 1.063 201 E CA 0.037 56.485 56.400 0.079 0.000 0.944 201 E CB 0.131 29.841 29.700 0.016 0.000 0.950 201 E HN 0.599 nan 8.360 nan 0.000 0.444 202 T N -1.982 112.598 114.554 0.043 0.000 2.897 202 T HA 0.252 4.601 4.350 -0.001 0.000 0.278 202 T C 1.223 175.925 174.700 0.004 0.000 0.981 202 T CA -0.832 61.297 62.100 0.049 0.000 0.973 202 T CB 0.807 69.716 68.868 0.068 0.000 1.092 202 T HN 0.114 nan 8.240 nan 0.000 0.543 203 V N 1.283 121.191 119.914 -0.010 0.000 2.255 203 V HA -0.130 3.990 4.120 -0.001 0.000 0.247 203 V C 3.152 179.142 176.094 -0.173 0.000 1.051 203 V CA 2.421 64.618 62.300 -0.172 0.000 1.018 203 V CB -1.614 29.926 31.823 -0.471 0.000 0.641 203 V HN 1.079 nan 8.190 nan 0.000 0.445 204 A N -0.640 122.138 122.820 -0.070 0.000 2.024 204 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 204 A C 2.129 179.702 177.584 -0.019 0.000 1.164 204 A CA 1.926 53.952 52.037 -0.018 0.000 0.643 204 A CB -0.435 18.623 19.000 0.097 0.000 0.806 204 A HN 0.695 nan 8.150 nan 0.000 0.451 205 E N -1.289 118.903 120.200 -0.013 0.000 2.112 205 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 205 E C 1.934 178.511 176.600 -0.038 0.000 0.979 205 E CA 0.823 57.216 56.400 -0.012 0.000 0.814 205 E CB -0.297 29.405 29.700 0.004 0.000 0.762 205 E HN 0.632 nan 8.360 nan 0.000 0.460 206 C N 0.950 120.213 119.300 -0.061 0.000 2.413 206 C HA -0.098 4.362 4.460 -0.001 0.000 0.277 206 C C 2.547 177.486 174.990 -0.086 0.000 1.265 206 C CA 0.739 59.707 59.018 -0.083 0.000 1.752 206 C CB -0.814 26.863 27.740 -0.105 0.000 1.998 206 C HN 0.375 nan 8.230 nan 0.000 0.489 207 R N 0.396 120.844 120.500 -0.088 0.000 2.115 207 R HA -0.108 4.231 4.340 -0.001 0.000 0.230 207 R C 2.141 178.412 176.300 -0.049 0.000 1.111 207 R CA 1.726 57.781 56.100 -0.076 0.000 0.976 207 R CB -0.466 29.785 30.300 -0.082 0.000 0.870 207 R HN 0.647 nan 8.270 nan 0.000 0.445 208 V N -0.918 118.975 119.914 -0.035 0.000 2.407 208 V HA -0.104 4.016 4.120 -0.001 0.000 0.245 208 V C 1.890 177.969 176.094 -0.026 0.000 1.041 208 V CA 1.269 63.558 62.300 -0.018 0.000 1.040 208 V CB -0.409 31.414 31.823 -0.000 0.000 0.671 208 V HN 0.046 nan 8.190 nan 0.000 0.455 209 L N 1.180 122.377 121.223 -0.043 0.000 2.079 209 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 209 L C 2.841 179.669 176.870 -0.070 0.000 1.081 209 L CA 2.563 57.367 54.840 -0.061 0.000 0.752 209 L CB -1.293 40.715 42.059 -0.086 0.000 0.896 209 L HN 0.734 nan 8.230 nan 0.000 0.433 210 Q N -0.036 119.721 119.800 -0.073 0.000 1.967 210 Q HA -0.258 4.081 4.340 -0.001 0.000 0.202 210 Q C 2.098 178.069 176.000 -0.049 0.000 0.985 210 Q CA 1.830 57.587 55.803 -0.075 0.000 0.839 210 Q CB -0.169 28.523 28.738 -0.076 0.000 0.906 210 Q HN 0.401 nan 8.270 nan 0.000 0.423 211 K N 0.208 120.588 120.400 -0.034 0.000 2.015 211 K HA -0.203 4.116 4.320 -0.001 0.000 0.216 211 K C 2.160 178.757 176.600 -0.005 0.000 1.052 211 K CA 1.802 58.079 56.287 -0.016 0.000 0.937 211 K CB -0.390 32.105 32.500 -0.008 0.000 0.719 211 K HN 0.140 nan 8.250 nan 0.000 0.446 212 L N -0.533 120.691 121.223 0.002 0.000 2.211 212 L HA -0.188 4.151 4.340 -0.001 0.000 0.216 212 L C 1.607 178.487 176.870 0.016 0.000 1.092 212 L CA 2.323 57.177 54.840 0.022 0.000 0.767 212 L CB -1.015 41.062 42.059 0.029 0.000 0.894 212 L HN 0.692 nan 8.230 nan 0.000 0.437 213 G N -2.911 105.883 108.800 -0.010 0.000 2.148 213 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.157 213 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.157 213 G C 0.324 175.204 174.900 -0.033 0.000 1.012 213 G CA -0.093 44.999 45.100 -0.013 0.000 0.677 213 G HN 0.662 nan 8.290 nan 0.000 0.506 214 A N -0.026 122.757 122.820 -0.062 0.000 2.354 214 A HA 0.660 4.980 4.320 -0.001 0.000 0.269 214 A C 0.938 178.428 177.584 -0.157 0.000 1.109 214 A CA 0.406 52.383 52.037 -0.099 0.000 0.800 214 A CB 0.540 19.463 19.000 -0.130 0.000 1.045 214 A HN 0.127 nan 8.150 nan 0.000 0.489 215 D N 0.550 120.836 120.400 -0.189 0.000 2.338 215 D HA 0.296 4.936 4.640 -0.001 0.000 0.208 215 D C 0.452 176.443 176.300 -0.516 0.000 0.997 215 D CA 1.414 55.183 54.000 -0.386 0.000 0.880 215 D CB 0.509 41.123 40.800 -0.310 0.000 0.980 215 D HN 0.655 nan 8.370 nan 0.000 0.509 216 A N 0.883 123.543 122.820 -0.266 0.000 2.427 216 A HA 0.501 4.821 4.320 -0.001 0.000 0.298 216 A C -1.091 176.357 177.584 -0.227 0.000 1.036 216 A CA -0.562 51.369 52.037 -0.176 0.000 0.701 216 A CB 2.199 21.229 19.000 0.050 0.000 1.250 216 A HN -0.056 nan 8.150 nan 0.000 0.412 217 V N 2.108 121.896 119.914 -0.210 0.000 2.532 217 V HA 0.932 5.051 4.120 -0.001 0.000 0.295 217 V C 0.361 176.354 176.094 -0.169 0.000 1.041 217 V CA 0.891 63.029 62.300 -0.270 0.000 0.926 217 V CB 1.501 33.222 31.823 -0.171 0.000 0.992 217 V HN 1.772 nan 8.190 nan 0.000 0.457 218 G N 4.662 113.330 108.800 -0.220 0.000 2.608 218 G HA2 0.486 4.446 3.960 -0.001 0.000 0.291 218 G HA3 0.486 4.446 3.960 -0.001 0.000 0.291 218 G C -1.008 173.990 174.900 0.163 0.000 1.425 218 G CA -0.735 44.431 45.100 0.110 0.000 0.787 218 G HN 0.674 nan 8.290 nan 0.000 0.484 219 M N 1.635 121.434 119.600 0.331 0.000 2.959 219 M HA 0.407 4.887 4.480 -0.001 0.000 0.337 219 M C 0.239 176.757 176.300 0.363 0.000 1.220 219 M CA -0.346 55.168 55.300 0.357 0.000 0.893 219 M CB 0.687 33.599 32.600 0.519 0.000 1.322 219 M HN 0.679 nan 8.290 nan 0.000 0.519 220 S N -3.181 112.702 115.700 0.305 0.000 2.694 220 S HA 0.653 5.122 4.470 -0.001 0.000 0.273 220 S C 0.305 174.962 174.600 0.095 0.000 1.180 220 S CA 0.079 58.352 58.200 0.121 0.000 0.864 220 S CB 1.684 64.879 63.200 -0.008 0.000 1.198 220 S HN 0.248 nan 8.310 nan 0.000 0.499 221 T N -0.077 114.448 114.554 -0.048 0.000 13.029 221 T HA -0.270 4.080 4.350 -0.001 0.000 0.417 221 T C 1.374 176.047 174.700 -0.044 0.000 1.457 221 T CA 1.614 63.656 62.100 -0.097 0.000 2.388 221 T CB -2.148 66.553 68.868 -0.278 0.000 2.799 221 T HN 1.226 nan 8.240 nan 0.000 0.661 222 V N 3.669 123.580 119.914 -0.004 0.000 2.317 222 V HA -0.193 3.926 4.120 -0.001 0.000 0.251 222 V C -0.006 176.020 176.094 -0.112 0.000 1.065 222 V CA 2.735 64.958 62.300 -0.129 0.000 1.049 222 V CB -1.608 30.023 31.823 -0.319 0.000 0.651 222 V HN 0.562 nan 8.190 nan 0.000 0.450 223 P HA -0.112 nan 4.420 nan 0.000 0.219 223 P C 1.337 178.589 177.300 -0.080 0.000 1.150 223 P CA 1.300 64.351 63.100 -0.081 0.000 0.814 223 P CB 0.159 31.812 31.700 -0.079 0.000 0.787 224 E N -0.096 120.054 120.200 -0.083 0.000 2.072 224 E HA -0.082 4.268 4.350 -0.001 0.000 0.190 224 E C 2.190 178.751 176.600 -0.065 0.000 0.982 224 E CA 0.750 57.094 56.400 -0.093 0.000 0.803 224 E CB -1.018 28.623 29.700 -0.098 0.000 0.755 224 E HN -0.052 nan 8.360 nan 0.000 0.453 225 V N 1.242 121.139 119.914 -0.028 0.000 2.332 225 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 225 V C 2.148 178.222 176.094 -0.034 0.000 1.055 225 V CA 1.666 63.949 62.300 -0.027 0.000 1.038 225 V CB -0.442 31.418 31.823 0.061 0.000 0.651 225 V HN 0.294 nan 8.190 nan 0.000 0.450 226 I N 0.488 121.062 120.570 0.006 0.000 2.142 226 I HA -0.190 3.980 4.170 -0.001 0.000 0.240 226 I C 2.477 178.577 176.117 -0.028 0.000 1.078 226 I CA 1.974 63.278 61.300 0.007 0.000 1.343 226 I CB -0.511 37.495 38.000 0.011 0.000 1.046 226 I HN 0.393 nan 8.210 nan 0.000 0.405 227 V N -0.624 119.246 119.914 -0.072 0.000 2.970 227 V HA -0.016 4.104 4.120 -0.001 0.000 0.260 227 V C 2.339 178.386 176.094 -0.078 0.000 1.100 227 V CA 1.358 63.599 62.300 -0.099 0.000 1.122 227 V CB -0.633 31.083 31.823 -0.179 0.000 0.721 227 V HN 0.299 nan 8.190 nan 0.000 0.483 228 A N 1.074 123.849 122.820 -0.075 0.000 1.840 228 A HA -0.018 4.301 4.320 -0.001 0.000 0.214 228 A C 2.357 179.911 177.584 -0.049 0.000 1.198 228 A CA 1.365 53.363 52.037 -0.065 0.000 0.608 228 A CB -0.597 18.373 19.000 -0.050 0.000 0.839 228 A HN 0.442 nan 8.150 nan 0.000 0.443 229 R N -0.362 120.112 120.500 -0.044 0.000 2.117 229 R HA -0.181 4.159 4.340 -0.001 0.000 0.243 229 R C 2.102 178.398 176.300 -0.006 0.000 1.143 229 R CA 1.650 57.727 56.100 -0.037 0.000 0.968 229 R CB -1.328 28.939 30.300 -0.054 0.000 0.863 229 R HN 0.858 nan 8.270 nan 0.000 0.444 230 H N -0.066 118.951 119.070 -0.088 0.000 2.422 230 H HA -0.119 4.436 4.556 -0.001 0.000 0.298 230 H C 1.210 176.480 175.328 -0.096 0.000 1.098 230 H CA 1.754 57.751 56.048 -0.084 0.000 1.315 230 H CB 0.271 29.970 29.762 -0.105 0.000 1.382 230 H HN 0.178 nan 8.280 nan 0.000 0.523 231 C N 0.045 119.229 119.300 -0.195 0.000 2.618 231 C HA 0.281 4.741 4.460 -0.001 0.000 0.264 231 C C 1.589 176.483 174.990 -0.159 0.000 1.334 231 C CA 0.605 59.429 59.018 -0.324 0.000 1.731 231 C CB -0.380 27.065 27.740 -0.492 0.000 1.852 231 C HN 0.845 nan 8.230 nan 0.000 0.566 232 G N 0.717 109.468 108.800 -0.082 0.000 2.204 232 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.244 232 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.244 232 G C -0.455 174.459 174.900 0.024 0.000 1.062 232 G CA -0.358 44.731 45.100 -0.019 0.000 0.798 232 G HN 0.386 nan 8.290 nan 0.000 0.496 233 L N 0.302 121.535 121.223 0.017 0.000 2.292 233 L HA 0.573 4.913 4.340 -0.001 0.000 0.284 233 L C 1.175 178.064 176.870 0.030 0.000 1.065 233 L CA -0.799 54.069 54.840 0.047 0.000 0.806 233 L CB 1.234 43.323 42.059 0.050 0.000 1.175 233 L HN 0.381 nan 8.230 nan 0.000 0.431 234 R N 2.837 123.369 120.500 0.053 0.000 2.489 234 R HA 0.430 4.770 4.340 -0.001 0.000 0.287 234 R C -1.420 174.933 176.300 0.088 0.000 1.053 234 R CA -0.077 56.063 56.100 0.067 0.000 1.036 234 R CB 0.434 30.788 30.300 0.091 0.000 0.966 234 R HN 0.467 nan 8.270 nan 0.000 0.432 235 V N 6.738 126.696 119.914 0.072 0.000 2.638 235 V HA 0.575 4.694 4.120 -0.001 0.000 0.306 235 V C -0.846 175.352 176.094 0.172 0.000 1.052 235 V CA -0.578 61.751 62.300 0.049 0.000 0.885 235 V CB 1.392 33.165 31.823 -0.084 0.000 0.999 235 V HN 0.785 nan 8.190 nan 0.000 0.424 236 F N 1.869 121.811 119.950 -0.014 0.000 2.686 236 F HA 1.036 5.562 4.527 -0.000 0.000 0.311 236 F C -0.116 175.602 175.800 -0.137 0.000 1.128 236 F CA -0.429 57.552 58.000 -0.030 0.000 0.946 236 F CB 1.951 40.889 39.000 -0.103 0.000 1.336 236 F HN 0.802 nan 8.300 nan 0.000 0.457 237 G N 0.502 109.075 108.800 -0.380 0.000 2.559 237 G HA2 0.624 4.584 3.960 -0.001 0.000 0.291 237 G HA3 0.624 4.584 3.960 -0.001 0.000 0.291 237 G C -2.533 171.835 174.900 -0.887 0.000 1.424 237 G CA -0.970 43.776 45.100 -0.591 0.000 0.786 237 G HN 0.663 nan 8.290 nan 0.000 0.485 238 F N 0.075 119.986 119.950 -0.065 0.000 2.613 238 F HA 0.775 5.301 4.527 -0.001 0.000 0.314 238 F C 0.402 176.170 175.800 -0.054 0.000 1.075 238 F CA -0.840 57.145 58.000 -0.026 0.000 0.945 238 F CB 2.800 41.825 39.000 0.041 0.000 1.310 238 F HN 0.591 nan 8.300 nan 0.000 0.467 239 S N 1.592 117.384 115.700 0.153 0.000 2.557 239 S HA 0.659 5.129 4.470 -0.001 0.000 0.291 239 S C -1.464 173.225 174.600 0.149 0.000 1.116 239 S CA -0.706 57.563 58.200 0.115 0.000 0.992 239 S CB 1.581 64.855 63.200 0.124 0.000 1.028 239 S HN 0.686 nan 8.310 nan 0.000 0.484 240 L N 4.503 125.801 121.223 0.125 0.000 2.295 240 L HA 0.459 4.799 4.340 -0.001 0.000 0.288 240 L C -0.412 176.519 176.870 0.101 0.000 1.079 240 L CA -0.692 54.206 54.840 0.096 0.000 0.830 240 L CB -0.062 42.043 42.059 0.077 0.000 1.200 240 L HN 0.699 nan 8.230 nan 0.000 0.438 241 I N 5.398 126.037 120.570 0.115 0.000 2.800 241 I HA -0.063 4.107 4.170 -0.001 0.000 0.309 241 I C 1.669 177.828 176.117 0.070 0.000 1.182 241 I CA 0.553 61.932 61.300 0.131 0.000 1.794 241 I CB -1.317 36.811 38.000 0.213 0.000 1.548 241 I HN 0.751 nan 8.210 nan 0.000 0.850 242 T N 1.730 116.311 114.554 0.046 0.000 3.163 242 T HA -0.011 4.339 4.350 -0.001 0.000 0.260 242 T C 0.700 175.393 174.700 -0.012 0.000 1.156 242 T CA 0.150 62.258 62.100 0.013 0.000 1.072 242 T CB -0.297 68.572 68.868 0.001 0.000 0.937 242 T HN 0.759 nan 8.240 nan 0.000 0.528 243 N N -0.939 117.753 118.700 -0.013 0.000 3.717 243 N HA 0.094 4.834 4.740 -0.001 0.000 0.239 243 N C -2.270 173.221 175.510 -0.033 0.000 1.388 243 N CA -0.978 52.051 53.050 -0.036 0.000 0.828 243 N CB 0.985 39.421 38.487 -0.085 0.000 1.468 243 N HN 0.046 nan 8.380 nan 0.000 0.445 244 K N 1.337 121.711 120.400 -0.043 0.000 2.323 244 K HA 0.383 4.703 4.320 -0.001 0.000 0.259 244 K C -0.118 176.434 176.600 -0.080 0.000 0.947 244 K CA -0.854 55.406 56.287 -0.045 0.000 0.819 244 K CB 2.566 35.057 32.500 -0.016 0.000 1.109 244 K HN 0.463 nan 8.250 nan 0.000 0.429 245 V N 1.092 120.945 119.914 -0.102 0.000 2.614 245 V HA 0.267 4.386 4.120 -0.001 0.000 0.291 245 V C 0.341 176.378 176.094 -0.095 0.000 1.049 245 V CA -0.704 61.526 62.300 -0.115 0.000 1.038 245 V CB 0.361 32.107 31.823 -0.128 0.000 0.980 245 V HN 0.522 nan 8.190 nan 0.000 0.481 246 I N 5.298 125.815 120.570 -0.089 0.000 2.406 246 I HA 0.155 4.325 4.170 -0.001 0.000 0.293 246 I C 0.908 176.953 176.117 -0.120 0.000 1.101 246 I CA 0.218 61.468 61.300 -0.084 0.000 1.334 246 I CB 0.561 38.525 38.000 -0.061 0.000 1.421 246 I HN 0.891 nan 8.210 nan 0.000 0.513 247 M N 4.637 124.165 119.600 -0.120 0.000 2.447 247 M HA -0.072 4.407 4.480 -0.001 0.000 0.264 247 M C 0.186 176.362 176.300 -0.207 0.000 1.095 247 M CA 0.968 56.178 55.300 -0.150 0.000 1.125 247 M CB 0.097 32.630 32.600 -0.111 0.000 1.389 247 M HN 0.680 nan 8.290 nan 0.000 0.459 248 D N -2.405 117.894 120.400 -0.170 0.000 2.272 248 D HA 0.104 4.743 4.640 -0.001 0.000 0.247 248 D C -0.199 175.992 176.300 -0.182 0.000 0.990 248 D CA -0.555 53.344 54.000 -0.169 0.000 0.931 248 D CB 0.296 41.061 40.800 -0.059 0.000 1.195 248 D HN 0.027 nan 8.370 nan 0.000 0.477 249 Y N -0.768 119.529 120.300 -0.004 0.000 2.632 249 Y HA 0.077 4.627 4.550 -0.001 0.000 0.301 249 Y C 0.446 176.345 175.900 -0.002 0.000 1.172 249 Y CA 0.377 58.475 58.100 -0.003 0.000 1.328 249 Y CB -0.291 38.168 38.460 -0.001 0.000 1.016 249 Y HN 0.423 nan 8.280 nan 0.000 0.529 250 E N -0.525 119.733 120.200 0.097 0.000 2.261 250 E HA 0.051 4.401 4.350 -0.001 0.000 0.308 250 E C 1.195 177.818 176.600 0.039 0.000 1.400 250 E CA -0.007 56.431 56.400 0.063 0.000 1.542 250 E CB -0.247 29.475 29.700 0.038 0.000 1.369 250 E HN 0.331 nan 8.360 nan 0.000 0.493 251 S N 1.145 116.880 115.700 0.058 0.000 2.365 251 S HA -0.076 4.393 4.470 -0.001 0.000 0.194 251 S C 1.407 176.024 174.600 0.028 0.000 1.093 251 S CA 0.306 58.526 58.200 0.033 0.000 1.224 251 S CB -0.164 63.070 63.200 0.056 0.000 0.961 251 S HN 0.378 nan 8.310 nan 0.000 0.412 252 L N 0.593 121.839 121.223 0.038 0.000 3.782 252 L HA -0.219 4.121 4.340 -0.001 0.000 0.053 252 L C 0.411 177.295 176.870 0.023 0.000 4.256 252 L CA 2.407 57.265 54.840 0.030 0.000 0.725 252 L CB -2.334 39.739 42.059 0.024 0.000 3.466 252 L HN 0.807 nan 8.230 nan 0.000 0.901 253 E N 2.353 122.561 120.200 0.013 0.000 3.142 253 E HA -0.131 4.218 4.350 -0.001 0.000 0.276 253 E C -0.173 176.430 176.600 0.005 0.000 0.887 253 E CA 1.014 57.418 56.400 0.005 0.000 0.975 253 E CB 0.254 29.950 29.700 -0.006 0.000 0.937 253 E HN 0.287 nan 8.360 nan 0.000 0.516 254 K N 1.710 122.116 120.400 0.011 0.000 2.318 254 K HA 0.652 4.972 4.320 -0.001 0.000 0.249 254 K C -1.070 175.535 176.600 0.008 0.000 0.942 254 K CA -0.249 56.051 56.287 0.023 0.000 0.808 254 K CB 2.021 34.550 32.500 0.049 0.000 1.189 254 K HN 0.370 nan 8.250 nan 0.000 0.428 255 A N 3.101 125.919 122.820 -0.004 0.000 3.448 255 A HA 0.279 4.599 4.320 -0.001 0.000 0.232 255 A C -0.596 177.004 177.584 0.027 0.000 1.018 255 A CA -0.664 51.354 52.037 -0.033 0.000 0.996 255 A CB -0.395 18.534 19.000 -0.118 0.000 1.283 255 A HN 0.760 nan 8.150 nan 0.000 0.586 256 N N -0.462 118.381 118.700 0.239 0.000 2.235 256 N HA -0.010 4.729 4.740 -0.001 0.000 0.231 256 N C 1.080 176.808 175.510 0.364 0.000 1.330 256 N CA 0.390 53.744 53.050 0.506 0.000 0.898 256 N CB 0.376 39.036 38.487 0.289 0.000 1.151 256 N HN 0.728 nan 8.380 nan 0.000 0.472 257 H N 0.353 119.589 119.070 0.276 0.000 2.357 257 H HA -0.059 4.497 4.556 -0.001 0.000 0.301 257 H C 0.274 175.669 175.328 0.111 0.000 1.082 257 H CA 1.023 57.173 56.048 0.170 0.000 1.342 257 H CB 0.191 30.013 29.762 0.101 0.000 1.389 257 H HN 0.510 nan 8.280 nan 0.000 0.511 258 E N 1.047 121.428 120.200 0.302 0.000 2.053 258 E HA -0.011 4.339 4.350 -0.001 0.000 0.297 258 E C 0.103 176.785 176.600 0.136 0.000 1.173 258 E CA 0.295 56.809 56.400 0.189 0.000 1.219 258 E CB 0.383 30.149 29.700 0.109 0.000 1.103 258 E HN 0.721 nan 8.360 nan 0.000 0.476 259 E N 0.638 120.908 120.200 0.116 0.000 2.262 259 E HA -0.172 4.178 4.350 -0.001 0.000 0.290 259 E C 0.641 177.264 176.600 0.039 0.000 1.066 259 E CA 0.582 57.024 56.400 0.070 0.000 2.213 259 E CB -0.471 29.271 29.700 0.071 0.000 2.355 259 E HN 0.136 nan 8.360 nan 0.000 1.173 260 V N 2.843 122.766 119.914 0.015 0.000 2.167 260 V HA -0.306 3.813 4.120 -0.001 0.000 0.105 260 V C 1.536 177.617 176.094 -0.022 0.000 0.454 260 V CA 1.351 63.625 62.300 -0.043 0.000 1.344 260 V CB -0.930 30.787 31.823 -0.177 0.000 1.586 260 V HN 0.460 nan 8.190 nan 0.000 0.935 261 L N -0.737 120.487 121.223 0.000 0.000 2.211 261 L HA -0.272 4.067 4.340 -0.001 0.000 0.216 261 L C 2.559 179.433 176.870 0.007 0.000 1.092 261 L CA 2.871 57.715 54.840 0.007 0.000 0.767 261 L CB -1.891 40.175 42.059 0.012 0.000 0.894 261 L HN 0.745 nan 8.230 nan 0.000 0.437 262 A N -0.337 122.486 122.820 0.004 0.000 1.855 262 A HA -0.062 4.257 4.320 -0.001 0.000 0.215 262 A C 2.385 179.976 177.584 0.013 0.000 1.191 262 A CA 1.630 53.674 52.037 0.011 0.000 0.613 262 A CB -0.606 18.402 19.000 0.013 0.000 0.829 262 A HN 0.379 nan 8.150 nan 0.000 0.442 263 A N -0.830 121.993 122.820 0.005 0.000 2.206 263 A HA 0.323 4.642 4.320 -0.001 0.000 0.211 263 A C 1.822 179.409 177.584 0.004 0.000 1.158 263 A CA 1.177 53.218 52.037 0.006 0.000 0.761 263 A CB -0.737 18.257 19.000 -0.010 0.000 0.801 263 A HN 0.772 nan 8.150 nan 0.000 0.473 264 G N -1.287 107.515 108.800 0.003 0.000 3.448 264 G HA2 0.413 4.373 3.960 -0.001 0.000 0.261 264 G HA3 0.413 4.373 3.960 -0.001 0.000 0.261 264 G C 0.322 175.232 174.900 0.017 0.000 1.173 264 G CA 0.143 45.250 45.100 0.012 0.000 0.835 264 G HN 0.346 nan 8.290 nan 0.000 0.534 265 K N -1.216 119.194 120.400 0.018 0.000 2.228 265 K HA 0.272 4.591 4.320 -0.001 0.000 0.261 265 K C 1.118 177.731 176.600 0.022 0.000 0.941 265 K CA -0.503 55.796 56.287 0.019 0.000 0.792 265 K CB 0.342 32.852 32.500 0.017 0.000 1.495 265 K HN -0.045 nan 8.250 nan 0.000 0.387 266 Q N -0.021 119.792 119.800 0.021 0.000 2.444 266 Q HA 0.196 4.536 4.340 -0.001 0.000 0.206 266 Q C 1.074 177.092 176.000 0.030 0.000 0.948 266 Q CA 0.931 56.748 55.803 0.024 0.000 0.946 266 Q CB 0.177 28.926 28.738 0.018 0.000 1.027 266 Q HN 0.478 nan 8.270 nan 0.000 0.513 267 A N 1.885 124.724 122.820 0.031 0.000 1.940 267 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 267 A C 2.413 180.025 177.584 0.047 0.000 1.176 267 A CA 1.681 53.741 52.037 0.038 0.000 0.631 267 A CB -0.808 18.210 19.000 0.031 0.000 0.814 267 A HN 0.545 nan 8.150 nan 0.000 0.446 268 A N -1.562 121.284 122.820 0.042 0.000 2.015 268 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 268 A C 2.082 179.697 177.584 0.052 0.000 1.163 268 A CA 1.888 53.953 52.037 0.047 0.000 0.646 268 A CB -0.372 18.652 19.000 0.040 0.000 0.806 268 A HN 0.476 nan 8.150 nan 0.000 0.448 269 Q N -0.030 119.798 119.800 0.047 0.000 2.119 269 Q HA -0.129 4.210 4.340 -0.001 0.000 0.201 269 Q C 2.046 178.082 176.000 0.060 0.000 0.972 269 Q CA 1.937 57.767 55.803 0.046 0.000 0.847 269 Q CB -0.233 28.525 28.738 0.033 0.000 0.903 269 Q HN 0.539 nan 8.270 nan 0.000 0.433 270 K N -0.123 120.318 120.400 0.069 0.000 2.057 270 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 270 K C 1.718 178.413 176.600 0.158 0.000 1.049 270 K CA 0.983 57.328 56.287 0.098 0.000 0.931 270 K CB -0.679 31.893 32.500 0.120 0.000 0.714 270 K HN 0.270 nan 8.250 nan 0.000 0.440 271 L N 1.315 122.617 121.223 0.132 0.000 2.083 271 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 271 L C 1.654 178.588 176.870 0.106 0.000 1.083 271 L CA 1.805 56.720 54.840 0.126 0.000 0.752 271 L CB -0.501 41.604 42.059 0.077 0.000 0.899 271 L HN 0.297 nan 8.230 nan 0.000 0.433 272 E N -0.701 119.550 120.200 0.085 0.000 2.047 272 E HA -0.280 4.070 4.350 -0.001 0.000 0.191 272 E C 2.081 178.727 176.600 0.077 0.000 0.987 272 E CA 1.473 57.911 56.400 0.064 0.000 0.799 272 E CB -0.198 29.533 29.700 0.052 0.000 0.752 272 E HN 0.773 nan 8.360 nan 0.000 0.449 273 Q N 0.226 120.083 119.800 0.096 0.000 2.119 273 Q HA -0.186 4.154 4.340 -0.001 0.000 0.201 273 Q C 2.084 178.184 176.000 0.167 0.000 0.972 273 Q CA 1.119 56.983 55.803 0.101 0.000 0.847 273 Q CB -0.457 28.325 28.738 0.074 0.000 0.903 273 Q HN 0.206 nan 8.270 nan 0.000 0.433 274 F N 2.237 122.192 119.950 0.008 0.000 2.095 274 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 274 F C 2.078 177.869 175.800 -0.015 0.000 1.104 274 F CA 0.947 58.952 58.000 0.008 0.000 1.232 274 F CB -0.599 38.414 39.000 0.021 0.000 0.987 274 F HN -0.075 nan 8.300 nan 0.000 0.475 275 V N -0.864 118.996 119.914 -0.090 0.000 2.490 275 V HA -0.283 3.837 4.120 -0.001 0.000 0.250 275 V C 2.711 178.800 176.094 -0.007 0.000 1.061 275 V CA 1.960 64.194 62.300 -0.109 0.000 1.064 275 V CB -0.989 30.822 31.823 -0.021 0.000 0.670 275 V HN 0.462 nan 8.190 nan 0.000 0.461 276 S N -0.489 115.229 115.700 0.030 0.000 2.355 276 S HA -0.108 4.361 4.470 -0.001 0.000 0.222 276 S C 1.909 176.539 174.600 0.051 0.000 1.031 276 S CA 1.498 59.727 58.200 0.047 0.000 0.993 276 S CB -0.287 62.946 63.200 0.054 0.000 0.859 276 S HN 0.514 nan 8.310 nan 0.000 0.453 277 I N 1.576 122.184 120.570 0.062 0.000 2.208 277 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 277 I C 1.977 178.119 176.117 0.041 0.000 1.097 277 I CA 1.173 62.515 61.300 0.070 0.000 1.363 277 I CB -0.402 37.677 38.000 0.133 0.000 1.051 277 I HN 0.300 nan 8.210 nan 0.000 0.413 278 L N -0.113 121.103 121.223 -0.012 0.000 2.450 278 L HA -0.209 4.131 4.340 -0.001 0.000 0.224 278 L C 2.539 179.441 176.870 0.053 0.000 1.149 278 L CA 0.488 55.316 54.840 -0.020 0.000 0.816 278 L CB -0.440 41.572 42.059 -0.079 0.000 0.932 278 L HN 0.349 nan 8.230 nan 0.000 0.449 279 M N -0.402 119.241 119.600 0.071 0.000 2.159 279 M HA -0.166 4.314 4.480 -0.001 0.000 0.263 279 M C 2.528 178.864 176.300 0.061 0.000 1.063 279 M CA 1.771 57.120 55.300 0.082 0.000 1.110 279 M CB -1.182 31.463 32.600 0.075 0.000 1.374 279 M HN 0.298 nan 8.290 nan 0.000 0.411 280 A N -0.947 121.901 122.820 0.047 0.000 2.125 280 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 280 A C 2.164 179.762 177.584 0.022 0.000 1.156 280 A CA 1.553 53.612 52.037 0.037 0.000 0.671 280 A CB -0.453 18.568 19.000 0.036 0.000 0.794 280 A HN 0.480 nan 8.150 nan 0.000 0.459 281 S N -0.915 114.789 115.700 0.007 0.000 2.554 281 S HA 0.357 4.826 4.470 -0.001 0.000 0.226 281 S C 0.219 174.794 174.600 -0.042 0.000 0.980 281 S CA -0.370 57.816 58.200 -0.023 0.000 0.939 281 S CB -0.051 63.120 63.200 -0.049 0.000 0.832 281 S HN 0.442 nan 8.310 nan 0.000 0.486 282 I N 3.517 124.086 120.570 -0.000 0.000 2.312 282 I HA 0.254 4.424 4.170 -0.001 0.000 0.291 282 I C -2.548 173.585 176.117 0.027 0.000 1.031 282 I CA -2.463 58.851 61.300 0.022 0.000 1.293 282 I CB 1.169 39.230 38.000 0.101 0.000 1.403 282 I HN -0.133 nan 8.210 nan 0.000 0.484 283 P HA -0.002 nan 4.420 nan 0.000 0.263 283 P C -0.461 176.857 177.300 0.030 0.000 1.175 283 P CA 0.200 63.312 63.100 0.019 0.000 0.761 283 P CB 0.446 32.154 31.700 0.014 0.000 0.794 284 L N 6.652 127.892 121.223 0.029 0.000 2.453 284 L HA 0.199 4.539 4.340 -0.001 0.000 0.261 284 L C -0.811 176.077 176.870 0.029 0.000 1.179 284 L CA -1.284 53.576 54.840 0.033 0.000 0.813 284 L CB 0.517 42.596 42.059 0.032 0.000 1.110 284 L HN 0.412 nan 8.230 nan 0.000 0.466 285 P HA -0.054 nan 4.420 nan 0.000 0.233 285 P C 0.174 177.487 177.300 0.022 0.000 1.167 285 P CA 0.791 63.907 63.100 0.026 0.000 0.770 285 P CB 0.251 31.967 31.700 0.025 0.000 0.837 286 D N 0.185 120.598 120.400 0.023 0.000 2.103 286 D HA -0.086 4.554 4.640 -0.001 0.000 0.199 286 D C 1.516 177.826 176.300 0.016 0.000 0.978 286 D CA 1.066 55.077 54.000 0.019 0.000 0.829 286 D CB -0.127 40.685 40.800 0.021 0.000 0.981 286 D HN 0.039 nan 8.370 nan 0.000 0.464 287 K N -1.860 118.550 120.400 0.017 0.000 6.211 287 K HA -0.325 3.995 4.320 -0.001 0.000 0.464 287 K C 0.424 177.032 176.600 0.012 0.000 0.365 287 K CA 0.925 57.220 56.287 0.014 0.000 1.948 287 K CB -1.351 31.156 32.500 0.012 0.000 0.668 287 K HN 0.234 nan 8.250 nan 0.000 0.711 288 A N 1.416 124.243 122.820 0.012 0.000 2.462 288 A HA -0.146 4.173 4.320 -0.001 0.000 0.294 288 A C 0.368 177.958 177.584 0.009 0.000 1.461 288 A CA 2.078 54.121 52.037 0.010 0.000 0.765 288 A CB -1.636 17.370 19.000 0.011 0.000 1.071 288 A HN 1.070 nan 8.150 nan 0.000 0.401 289 S N 0.000 115.705 115.700 0.008 0.000 2.498 289 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 289 S CA 0.000 58.204 58.200 0.007 0.000 1.107 289 S CB 0.000 63.203 63.200 0.006 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517