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 3nen_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYRTHYSSEI TEELNGQKVK VAGWVWEVKD LGGIKFLWIR DRDGIVQITA DATA SEQUENCE PKKKVDPELF KLIPKLRSED VVAVEGVVNF TPKAKLGFEI LPEKIVVLNR DATA SEQUENCE AETPLPLDPT GKVKAELDTR LDNRFMDLRR PEVMAIFKIR SSVFKAVRDF DATA SEQUENCE FHENGFIEIH TPKIIATATE GGTELFPMKY FEEDAFLAQS PQLYKQIMMA DATA SEQUENCE SGLDRVYEIA PIFRAEEHNT TRHLNEAWSI DSEMAFIEDE EEVMSFLERL DATA SEQUENCE VAHAINYVRE HNAKELDILN FELEEPKLPF PRVSYDKALE ILGDLGKEIP DATA SEQUENCE WGEDIDTEGE RLLGKYMMEN ENAPLYFLYQ YPSEAKPFYI MKYDNKPEIC DATA SEQUENCE RAFDLEYRGV EISSGGQREH RHDILVEQIK EKGLNPESFE FYLKAFRYGM DATA SEQUENCE PPHGGFGLGA ERLIKQMLDL PNIREVILFP RDRRRLTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.155 176.300 -0.242 0.000 1.140 1 M CA 0.000 55.199 55.300 -0.169 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 Y N 0.777 121.050 120.300 -0.044 0.000 2.561 2 Y HA 0.045 4.598 4.550 0.004 0.000 0.291 2 Y C 1.254 177.120 175.900 -0.057 0.000 1.141 2 Y CA 0.668 58.737 58.100 -0.051 0.000 1.303 2 Y CB 0.395 38.815 38.460 -0.066 0.000 1.015 2 Y HN 0.544 nan 8.280 nan 0.000 0.547 3 R N -2.380 118.140 120.500 0.033 0.000 2.771 3 R HA 0.470 4.813 4.340 0.004 0.000 0.274 3 R C -0.327 175.947 176.300 -0.044 0.000 0.987 3 R CA -0.426 55.666 56.100 -0.014 0.000 0.908 3 R CB 1.308 31.549 30.300 -0.098 0.000 1.213 3 R HN -0.233 nan 8.270 nan 0.000 0.468 4 T N -0.728 113.827 114.554 0.002 0.000 3.018 4 T HA 0.210 4.562 4.350 0.004 0.000 0.246 4 T C -0.356 174.178 174.700 -0.276 0.000 1.026 4 T CA 0.419 62.484 62.100 -0.058 0.000 1.081 4 T CB -0.108 68.847 68.868 0.145 0.000 0.970 4 T HN 0.601 nan 8.240 nan 0.000 0.475 5 H N -1.182 117.859 119.070 -0.049 0.000 2.928 5 H HA 0.585 5.143 4.556 0.004 0.000 0.371 5 H C -1.498 173.784 175.328 -0.077 0.000 1.186 5 H CA -1.005 55.035 56.048 -0.012 0.000 1.134 5 H CB 0.996 30.773 29.762 0.026 0.000 1.824 5 H HN 0.062 nan 8.280 nan 0.000 0.554 6 Y N -0.051 120.373 120.300 0.206 0.000 2.432 6 Y HA 0.110 4.662 4.550 0.004 0.000 0.322 6 Y C 1.722 177.743 175.900 0.203 0.000 1.246 6 Y CA 0.219 58.423 58.100 0.173 0.000 1.268 6 Y CB 1.383 39.922 38.460 0.132 0.000 1.276 6 Y HN 0.802 nan 8.280 nan 0.000 0.499 7 S N -1.227 114.700 115.700 0.378 0.000 2.402 7 S HA -0.247 4.226 4.470 0.004 0.000 0.233 7 S C 1.662 176.460 174.600 0.331 0.000 1.030 7 S CA 1.602 60.000 58.200 0.329 0.000 1.003 7 S CB -0.715 62.631 63.200 0.244 0.000 0.813 7 S HN 0.696 nan 8.310 nan 0.000 0.477 8 S N 1.306 117.177 115.700 0.286 0.000 2.501 8 S HA 0.150 4.623 4.470 0.004 0.000 0.220 8 S C 1.288 176.016 174.600 0.215 0.000 0.997 8 S CA 0.031 58.365 58.200 0.223 0.000 0.919 8 S CB -0.310 62.980 63.200 0.151 0.000 0.778 8 S HN 0.643 nan 8.310 nan 0.000 0.523 9 E N 0.740 121.093 120.200 0.256 0.000 2.489 9 E HA 0.278 4.630 4.350 0.004 0.000 0.193 9 E C -0.354 176.376 176.600 0.216 0.000 1.057 9 E CA -0.016 56.532 56.400 0.246 0.000 0.866 9 E CB 0.089 29.969 29.700 0.300 0.000 0.916 9 E HN 0.594 nan 8.360 nan 0.000 0.500 10 I N 2.166 122.801 120.570 0.108 0.000 2.304 10 I HA 0.122 4.294 4.170 0.004 0.000 0.291 10 I C 0.355 176.433 176.117 -0.066 0.000 1.018 10 I CA -0.293 60.913 61.300 -0.157 0.000 1.260 10 I CB 1.082 38.748 38.000 -0.558 0.000 1.390 10 I HN -0.050 nan 8.210 nan 0.000 0.475 11 T N 0.736 115.295 114.554 0.007 0.000 2.864 11 T HA 0.328 4.680 4.350 0.004 0.000 0.289 11 T C 0.902 175.492 174.700 -0.182 0.000 1.082 11 T CA -0.829 61.314 62.100 0.073 0.000 1.009 11 T CB 1.811 70.684 68.868 0.008 0.000 1.234 11 T HN 0.445 nan 8.240 nan 0.000 0.526 12 E N 0.847 120.687 120.200 -0.599 0.000 2.136 12 E HA -0.273 4.079 4.350 0.004 0.000 0.208 12 E C 1.728 178.048 176.600 -0.466 0.000 1.035 12 E CA 2.109 57.944 56.400 -0.943 0.000 0.838 12 E CB -0.406 28.962 29.700 -0.553 0.000 0.748 12 E HN 0.776 nan 8.360 nan 0.000 0.459 13 E N 0.565 120.621 120.200 -0.240 0.000 2.233 13 E HA -0.155 4.197 4.350 0.004 0.000 0.199 13 E C 2.089 178.632 176.600 -0.096 0.000 1.004 13 E CA 0.794 57.117 56.400 -0.129 0.000 0.819 13 E CB -0.269 29.390 29.700 -0.069 0.000 0.738 13 E HN 0.316 nan 8.360 nan 0.000 0.478 14 L N 0.222 121.388 121.223 -0.095 0.000 2.509 14 L HA 0.071 4.413 4.340 0.004 0.000 0.222 14 L C 0.766 177.636 176.870 -0.001 0.000 1.123 14 L CA -0.289 54.515 54.840 -0.060 0.000 0.856 14 L CB -0.481 41.501 42.059 -0.128 0.000 0.985 14 L HN 0.092 nan 8.230 nan 0.000 0.456 15 N N 0.958 119.677 118.700 0.031 0.000 2.219 15 N HA -0.053 4.689 4.740 0.004 0.000 0.263 15 N C 1.249 176.803 175.510 0.073 0.000 1.269 15 N CA 0.807 53.950 53.050 0.156 0.000 0.831 15 N CB 0.320 38.849 38.487 0.071 0.000 1.059 15 N HN 0.336 nan 8.380 nan 0.000 0.475 16 G N 1.648 110.500 108.800 0.087 0.000 2.184 16 G HA2 -0.305 3.657 3.960 0.004 0.000 0.264 16 G HA3 -0.305 3.657 3.960 0.004 0.000 0.264 16 G C -0.067 174.846 174.900 0.022 0.000 0.975 16 G CA 0.140 45.268 45.100 0.047 0.000 0.642 16 G HN 0.640 nan 8.290 nan 0.000 0.536 17 Q N -0.035 119.771 119.800 0.009 0.000 2.214 17 Q HA 0.545 4.887 4.340 0.004 0.000 0.251 17 Q C 0.081 176.071 176.000 -0.017 0.000 0.936 17 Q CA -0.591 55.208 55.803 -0.007 0.000 0.894 17 Q CB 1.268 29.994 28.738 -0.020 0.000 1.252 17 Q HN 0.257 nan 8.270 nan 0.000 0.448 18 K N 1.283 121.679 120.400 -0.006 0.000 2.322 18 K HA 0.291 4.613 4.320 0.004 0.000 0.283 18 K C -0.443 176.153 176.600 -0.007 0.000 1.042 18 K CA -0.222 56.064 56.287 -0.002 0.000 0.958 18 K CB 0.658 33.163 32.500 0.009 0.000 0.984 18 K HN 0.419 nan 8.250 nan 0.000 0.473 19 V N -0.547 119.360 119.914 -0.011 0.000 3.167 19 V HA 0.602 4.724 4.120 0.004 0.000 0.310 19 V C -1.160 174.964 176.094 0.049 0.000 1.207 19 V CA -1.148 61.155 62.300 0.005 0.000 1.059 19 V CB 2.026 33.766 31.823 -0.138 0.000 1.079 19 V HN 0.615 nan 8.190 nan 0.000 0.446 20 K N 0.856 121.317 120.400 0.101 0.000 2.507 20 K HA 0.783 5.105 4.320 0.004 0.000 0.252 20 K C -1.077 175.569 176.600 0.077 0.000 0.943 20 K CA -0.527 55.806 56.287 0.076 0.000 0.808 20 K CB 2.052 34.590 32.500 0.063 0.000 1.142 20 K HN 1.058 nan 8.250 nan 0.000 0.426 21 V N -0.290 119.657 119.914 0.056 0.000 2.864 21 V HA 1.015 5.137 4.120 0.004 0.000 0.314 21 V C -0.919 175.184 176.094 0.015 0.000 1.073 21 V CA -0.854 61.469 62.300 0.038 0.000 0.956 21 V CB 1.692 33.559 31.823 0.074 0.000 1.023 21 V HN 0.789 nan 8.190 nan 0.000 0.435 22 A N 1.185 123.996 122.820 -0.016 0.000 2.572 22 A HA 1.080 5.402 4.320 0.004 0.000 0.295 22 A C -0.039 177.528 177.584 -0.028 0.000 1.072 22 A CA 0.024 52.033 52.037 -0.046 0.000 0.691 22 A CB 1.602 20.565 19.000 -0.061 0.000 1.291 22 A HN 2.460 nan 8.150 nan 0.000 0.404 23 G N -0.200 108.544 108.800 -0.093 0.000 2.392 23 G HA2 0.435 4.397 3.960 0.004 0.000 0.260 23 G HA3 0.435 4.397 3.960 0.004 0.000 0.260 23 G C -1.737 173.087 174.900 -0.128 0.000 1.226 23 G CA -0.599 44.517 45.100 0.026 0.000 0.913 23 G HN 0.752 nan 8.290 nan 0.000 0.483 24 W N 0.750 122.120 121.300 0.117 0.000 2.520 24 W HA 0.525 5.188 4.660 0.004 0.000 0.323 24 W C 0.009 176.637 176.519 0.182 0.000 1.062 24 W CA -0.683 56.742 57.345 0.133 0.000 1.215 24 W CB 1.936 31.487 29.460 0.152 0.000 1.340 24 W HN 0.266 nan 8.180 nan 0.000 0.516 25 V N 4.380 124.479 119.914 0.307 0.000 2.458 25 V HA -0.218 3.905 4.120 0.004 0.000 0.287 25 V C 0.927 177.246 176.094 0.374 0.000 1.009 25 V CA 0.824 63.289 62.300 0.275 0.000 1.091 25 V CB 0.221 32.140 31.823 0.159 0.000 0.960 25 V HN 0.753 nan 8.190 nan 0.000 0.476 26 W N 5.165 126.593 121.300 0.212 0.000 2.580 26 W HA 0.208 4.871 4.660 0.004 0.000 0.287 26 W C 0.674 177.285 176.519 0.154 0.000 1.175 26 W CA 0.542 57.994 57.345 0.179 0.000 1.409 26 W CB 0.688 30.262 29.460 0.189 0.000 1.101 26 W HN 0.623 nan 8.180 nan 0.000 0.558 27 E N 0.501 120.815 120.200 0.191 0.000 2.375 27 E HA 0.363 4.715 4.350 0.004 0.000 0.280 27 E C -2.013 174.780 176.600 0.321 0.000 0.972 27 E CA -0.472 55.962 56.400 0.058 0.000 0.782 27 E CB 2.427 32.049 29.700 -0.130 0.000 1.229 27 E HN -0.216 nan 8.360 nan 0.000 0.439 28 V N 3.266 123.299 119.914 0.199 0.000 2.638 28 V HA 0.481 4.603 4.120 0.004 0.000 0.306 28 V C -0.879 175.336 176.094 0.202 0.000 1.052 28 V CA -0.797 61.624 62.300 0.201 0.000 0.885 28 V CB 1.920 33.793 31.823 0.084 0.000 0.999 28 V HN 0.581 nan 8.190 nan 0.000 0.424 29 K N 2.651 123.217 120.400 0.277 0.000 2.559 29 K HA 0.359 4.681 4.320 0.004 0.000 0.249 29 K C -1.252 175.448 176.600 0.167 0.000 0.958 29 K CA -0.632 55.816 56.287 0.268 0.000 0.901 29 K CB 1.668 34.444 32.500 0.459 0.000 1.124 29 K HN 0.638 nan 8.250 nan 0.000 0.437 30 D N 4.445 124.879 120.400 0.056 0.000 2.411 30 D HA 0.124 4.766 4.640 0.004 0.000 0.225 30 D C -0.016 176.296 176.300 0.020 0.000 1.156 30 D CA -0.263 53.714 54.000 -0.038 0.000 0.874 30 D CB 0.732 41.481 40.800 -0.085 0.000 1.034 30 D HN 0.478 nan 8.370 nan 0.000 0.502 31 L N 3.429 124.680 121.223 0.047 0.000 2.848 31 L HA 0.303 4.646 4.340 0.004 0.000 0.240 31 L C 1.745 178.655 176.870 0.068 0.000 1.232 31 L CA -0.120 54.775 54.840 0.092 0.000 1.031 31 L CB 0.013 42.185 42.059 0.188 0.000 1.338 31 L HN 0.681 nan 8.230 nan 0.000 0.509 32 G N 0.800 109.622 108.800 0.036 0.000 4.026 32 G HA2 -0.374 3.588 3.960 0.004 0.000 0.309 32 G HA3 -0.374 3.588 3.960 0.004 0.000 0.309 32 G C 1.017 176.030 174.900 0.188 0.000 1.411 32 G CA 0.147 45.293 45.100 0.077 0.000 1.037 32 G HN 0.398 nan 8.290 nan 0.000 0.687 33 G N 0.551 109.442 108.800 0.152 0.000 2.559 33 G HA2 0.365 4.327 3.960 0.004 0.000 0.216 33 G HA3 0.365 4.327 3.960 0.004 0.000 0.216 33 G C 0.618 175.623 174.900 0.175 0.000 1.126 33 G CA 1.449 46.641 45.100 0.153 0.000 0.778 33 G HN 1.348 nan 8.290 nan 0.000 0.543 34 I N -1.000 119.653 120.570 0.138 0.000 2.722 34 I HA 0.456 4.629 4.170 0.004 0.000 0.292 34 I C -1.533 174.446 176.117 -0.231 0.000 1.267 34 I CA -1.008 60.281 61.300 -0.018 0.000 1.036 34 I CB 2.058 39.966 38.000 -0.152 0.000 1.281 34 I HN -0.135 nan 8.210 nan 0.000 0.423 35 K N 5.952 126.124 120.400 -0.380 0.000 2.281 35 K HA 0.671 4.993 4.320 0.004 0.000 0.242 35 K C -1.750 174.392 176.600 -0.764 0.000 0.971 35 K CA -0.499 55.512 56.287 -0.461 0.000 0.834 35 K CB 2.239 34.509 32.500 -0.383 0.000 1.181 35 K HN 0.300 nan 8.250 nan 0.000 0.435 36 F N 1.554 121.434 119.950 -0.117 0.000 2.547 36 F HA 0.438 4.967 4.527 0.004 0.000 0.316 36 F C -0.900 174.732 175.800 -0.280 0.000 1.121 36 F CA -1.107 56.703 58.000 -0.316 0.000 0.911 36 F CB 1.594 40.346 39.000 -0.414 0.000 1.179 36 F HN 0.158 nan 8.300 nan 0.000 0.443 37 L N 4.217 125.299 121.223 -0.236 0.000 2.406 37 L HA 0.509 4.851 4.340 0.004 0.000 0.270 37 L C -1.808 174.986 176.870 -0.127 0.000 0.982 37 L CA -0.646 54.155 54.840 -0.065 0.000 0.843 37 L CB 1.047 43.080 42.059 -0.045 0.000 1.225 37 L HN 0.550 nan 8.230 nan 0.000 0.412 38 W N 6.753 128.166 121.300 0.187 0.000 2.391 38 W HA 0.489 5.151 4.660 0.004 0.000 0.311 38 W C -0.503 176.169 176.519 0.255 0.000 1.087 38 W CA -0.621 56.859 57.345 0.224 0.000 1.209 38 W CB 1.739 31.412 29.460 0.355 0.000 1.273 38 W HN 0.393 nan 8.180 nan 0.000 0.482 39 I N 3.574 124.357 120.570 0.355 0.000 2.412 39 I HA 0.355 4.527 4.170 0.004 0.000 0.296 39 I C 0.499 176.787 176.117 0.284 0.000 0.987 39 I CA -0.882 60.596 61.300 0.297 0.000 1.180 39 I CB 1.734 39.841 38.000 0.178 0.000 1.340 39 I HN 0.153 nan 8.210 nan 0.000 0.455 40 R N 4.436 125.133 120.500 0.327 0.000 2.312 40 R HA 0.344 4.686 4.340 0.004 0.000 0.311 40 R C -1.222 175.273 176.300 0.325 0.000 1.004 40 R CA -0.455 55.780 56.100 0.226 0.000 0.902 40 R CB 1.187 31.589 30.300 0.170 0.000 1.073 40 R HN 0.573 nan 8.270 nan 0.000 0.457 41 D N 1.087 121.630 120.400 0.238 0.000 2.506 41 D HA 0.166 4.808 4.640 0.004 0.000 0.254 41 D C 0.957 177.389 176.300 0.219 0.000 1.089 41 D CA -0.423 53.774 54.000 0.329 0.000 1.050 41 D CB 1.279 42.296 40.800 0.360 0.000 1.221 41 D HN 0.518 nan 8.370 nan 0.000 0.589 42 R N 0.250 120.902 120.500 0.254 0.000 2.236 42 R HA -0.035 4.307 4.340 0.004 0.000 0.208 42 R C -0.247 176.062 176.300 0.015 0.000 1.036 42 R CA 1.200 57.347 56.100 0.078 0.000 1.001 42 R CB 0.071 30.392 30.300 0.036 0.000 0.896 42 R HN 0.218 nan 8.270 nan 0.000 0.464 43 D N 0.087 120.525 120.400 0.063 0.000 2.355 43 D HA 0.220 4.863 4.640 0.004 0.000 0.206 43 D C 0.885 177.207 176.300 0.037 0.000 1.010 43 D CA 1.225 55.246 54.000 0.035 0.000 0.875 43 D CB 1.132 41.968 40.800 0.061 0.000 0.966 43 D HN 0.480 nan 8.370 nan 0.000 0.512 44 G N -0.121 108.706 108.800 0.046 0.000 2.368 44 G HA2 0.162 4.125 3.960 0.004 0.000 0.269 44 G HA3 0.162 4.125 3.960 0.004 0.000 0.269 44 G C -1.613 173.281 174.900 -0.010 0.000 1.291 44 G CA -0.806 44.282 45.100 -0.020 0.000 0.903 44 G HN -0.065 nan 8.290 nan 0.000 0.483 45 I N 0.481 121.025 120.570 -0.044 0.000 2.607 45 I HA 0.697 4.870 4.170 0.004 0.000 0.305 45 I C -0.003 176.170 176.117 0.094 0.000 0.995 45 I CA -0.962 60.347 61.300 0.015 0.000 1.148 45 I CB 1.318 39.280 38.000 -0.063 0.000 1.323 45 I HN 0.304 nan 8.210 nan 0.000 0.461 46 V N 4.394 124.397 119.914 0.149 0.000 2.531 46 V HA 0.305 4.427 4.120 0.004 0.000 0.301 46 V C -0.088 175.998 176.094 -0.013 0.000 1.034 46 V CA -0.759 61.570 62.300 0.048 0.000 0.865 46 V CB 1.890 33.773 31.823 0.099 0.000 0.995 46 V HN 0.744 nan 8.190 nan 0.000 0.424 47 Q N 4.503 124.185 119.800 -0.198 0.000 2.279 47 Q HA 0.452 4.795 4.340 0.004 0.000 0.256 47 Q C -1.269 174.530 176.000 -0.336 0.000 0.937 47 Q CA -0.506 55.003 55.803 -0.490 0.000 0.933 47 Q CB 1.073 29.573 28.738 -0.396 0.000 1.189 47 Q HN 0.577 nan 8.270 nan 0.000 0.417 48 I N 4.420 124.771 120.570 -0.365 0.000 2.355 48 I HA 0.215 4.387 4.170 0.004 0.000 0.288 48 I C 0.191 176.183 176.117 -0.208 0.000 0.999 48 I CA -0.368 60.816 61.300 -0.195 0.000 1.163 48 I CB 1.014 38.935 38.000 -0.131 0.000 1.316 48 I HN 0.626 nan 8.210 nan 0.000 0.454 49 T N 2.693 117.168 114.554 -0.132 0.000 2.797 49 T HA 0.810 5.162 4.350 0.004 0.000 0.279 49 T C -0.245 174.350 174.700 -0.175 0.000 0.991 49 T CA -0.775 61.227 62.100 -0.163 0.000 0.979 49 T CB 1.970 70.835 68.868 -0.004 0.000 0.943 49 T HN 0.683 nan 8.240 nan 0.000 0.444 50 A N 4.811 127.477 122.820 -0.258 0.000 2.709 50 A HA 0.669 4.991 4.320 0.004 0.000 0.332 50 A C -2.995 174.573 177.584 -0.025 0.000 1.241 50 A CA -1.775 50.209 52.037 -0.088 0.000 0.782 50 A CB 0.407 19.411 19.000 0.006 0.000 1.109 50 A HN 0.647 nan 8.150 nan 0.000 0.472 51 P HA 0.136 nan 4.420 nan 0.000 0.276 51 P C 0.878 178.074 177.300 -0.173 0.000 1.264 51 P CA -0.254 62.796 63.100 -0.083 0.000 0.769 51 P CB 1.161 32.816 31.700 -0.075 0.000 0.840 52 K N 4.184 124.376 120.400 -0.346 0.000 2.148 52 K HA -0.273 4.049 4.320 0.004 0.000 0.213 52 K C 1.113 177.378 176.600 -0.558 0.000 1.050 52 K CA 1.902 57.597 56.287 -0.986 0.000 0.932 52 K CB -0.026 31.897 32.500 -0.961 0.000 0.717 52 K HN 0.283 nan 8.250 nan 0.000 0.462 53 K N -0.366 119.853 120.400 -0.302 0.000 2.365 53 K HA -0.004 4.318 4.320 0.004 0.000 0.197 53 K C 1.544 178.060 176.600 -0.140 0.000 1.042 53 K CA 0.682 56.852 56.287 -0.195 0.000 0.987 53 K CB 0.273 32.695 32.500 -0.130 0.000 0.779 53 K HN 0.142 nan 8.250 nan 0.000 0.484 54 K N 0.586 120.909 120.400 -0.130 0.000 2.354 54 K HA 0.058 4.380 4.320 0.004 0.000 0.194 54 K C 0.533 177.090 176.600 -0.071 0.000 1.038 54 K CA 0.212 56.451 56.287 -0.081 0.000 1.052 54 K CB 0.966 33.432 32.500 -0.057 0.000 0.861 54 K HN -0.006 nan 8.250 nan 0.000 0.535 55 V N -0.959 118.900 119.914 -0.092 0.000 2.881 55 V HA 0.348 4.470 4.120 0.004 0.000 0.316 55 V C -0.331 175.734 176.094 -0.048 0.000 1.070 55 V CA -1.325 60.948 62.300 -0.044 0.000 0.976 55 V CB 1.813 33.645 31.823 0.016 0.000 1.038 55 V HN -0.056 nan 8.190 nan 0.000 0.446 56 D N 3.020 123.414 120.400 -0.009 0.000 2.533 56 D HA 0.161 4.803 4.640 0.004 0.000 0.236 56 D C -1.667 174.650 176.300 0.029 0.000 1.137 56 D CA -1.166 52.834 54.000 0.000 0.000 0.867 56 D CB 1.712 42.518 40.800 0.011 0.000 1.170 56 D HN 0.399 nan 8.370 nan 0.000 0.474 57 P HA -0.135 nan 4.420 nan 0.000 0.215 57 P C 1.012 178.370 177.300 0.096 0.000 1.157 57 P CA 1.039 64.168 63.100 0.048 0.000 0.868 57 P CB 0.276 31.983 31.700 0.012 0.000 0.788 58 E N -0.726 119.507 120.200 0.055 0.000 2.153 58 E HA -0.145 4.207 4.350 0.004 0.000 0.194 58 E C 2.028 178.659 176.600 0.051 0.000 0.988 58 E CA 0.830 57.257 56.400 0.045 0.000 0.811 58 E CB -0.881 28.834 29.700 0.024 0.000 0.746 58 E HN 0.285 nan 8.360 nan 0.000 0.466 59 L N -0.317 120.943 121.223 0.063 0.000 2.109 59 L HA -0.095 4.248 4.340 0.004 0.000 0.207 59 L C 2.263 179.186 176.870 0.089 0.000 1.086 59 L CA 0.563 55.437 54.840 0.057 0.000 0.760 59 L CB -0.134 41.955 42.059 0.049 0.000 0.910 59 L HN -0.001 nan 8.230 nan 0.000 0.437 60 F N 1.321 121.245 119.950 -0.044 0.000 2.134 60 F HA -0.253 4.276 4.527 0.004 0.000 0.299 60 F C 2.376 178.151 175.800 -0.042 0.000 1.097 60 F CA 2.042 60.011 58.000 -0.052 0.000 1.264 60 F CB -0.149 38.821 39.000 -0.051 0.000 1.001 60 F HN 0.077 nan 8.300 nan 0.000 0.479 61 K N -0.649 119.772 120.400 0.035 0.000 2.418 61 K HA -0.015 4.307 4.320 0.004 0.000 0.195 61 K C 1.794 178.357 176.600 -0.062 0.000 1.035 61 K CA 1.040 57.299 56.287 -0.048 0.000 1.003 61 K CB -0.442 32.067 32.500 0.016 0.000 0.793 61 K HN 0.338 nan 8.250 nan 0.000 0.494 62 L N 1.769 122.967 121.223 -0.043 0.000 2.095 62 L HA 0.040 4.382 4.340 0.004 0.000 0.204 62 L C 1.961 178.793 176.870 -0.062 0.000 1.080 62 L CA 1.234 56.050 54.840 -0.040 0.000 0.759 62 L CB -0.243 41.803 42.059 -0.021 0.000 0.914 62 L HN 0.143 nan 8.230 nan 0.000 0.439 63 I N 1.235 121.751 120.570 -0.090 0.000 2.113 63 I HA -0.260 3.912 4.170 0.004 0.000 0.242 63 I C -0.303 175.758 176.117 -0.094 0.000 1.064 63 I CA 1.936 63.176 61.300 -0.099 0.000 1.320 63 I CB -1.924 35.986 38.000 -0.150 0.000 1.028 63 I HN 0.328 nan 8.210 nan 0.000 0.406 64 P HA -0.143 nan 4.420 nan 0.000 0.228 64 P C 1.101 178.367 177.300 -0.057 0.000 1.151 64 P CA 1.411 64.453 63.100 -0.096 0.000 0.770 64 P CB -0.089 31.533 31.700 -0.129 0.000 0.786 65 K N -0.540 119.829 120.400 -0.051 0.000 2.243 65 K HA 0.088 4.411 4.320 0.004 0.000 0.201 65 K C 1.091 177.678 176.600 -0.021 0.000 1.051 65 K CA 0.068 56.335 56.287 -0.033 0.000 0.970 65 K CB -0.246 32.235 32.500 -0.030 0.000 0.755 65 K HN 0.195 nan 8.250 nan 0.000 0.465 66 L N 2.652 123.863 121.223 -0.020 0.000 2.525 66 L HA -0.020 4.322 4.340 0.004 0.000 0.278 66 L C 0.531 177.405 176.870 0.007 0.000 1.218 66 L CA 0.129 54.967 54.840 -0.005 0.000 0.878 66 L CB 0.061 42.121 42.059 0.003 0.000 1.127 66 L HN 0.089 nan 8.230 nan 0.000 0.492 67 R N 1.468 121.977 120.500 0.016 0.000 2.873 67 R HA 0.369 4.711 4.340 0.004 0.000 0.264 67 R C -0.402 175.926 176.300 0.047 0.000 1.026 67 R CA -0.985 55.128 56.100 0.022 0.000 1.002 67 R CB 1.581 31.892 30.300 0.018 0.000 1.174 67 R HN 0.513 nan 8.270 nan 0.000 0.488 68 S N 1.956 117.679 115.700 0.038 0.000 2.558 68 S HA -0.037 4.436 4.470 0.004 0.000 0.293 68 S C 0.148 174.822 174.600 0.124 0.000 1.292 68 S CA 0.594 58.829 58.200 0.059 0.000 1.063 68 S CB 0.111 63.314 63.200 0.004 0.000 0.831 68 S HN 0.488 nan 8.310 nan 0.000 0.499 69 E N 0.469 120.798 120.200 0.214 0.000 3.628 69 E HA -0.173 4.179 4.350 0.004 0.000 0.309 69 E C -0.656 176.128 176.600 0.308 0.000 0.839 69 E CA 0.866 57.471 56.400 0.342 0.000 1.123 69 E CB -1.740 28.134 29.700 0.290 0.000 1.568 69 E HN 0.654 nan 8.360 nan 0.000 0.440 70 D N 0.174 120.667 120.400 0.155 0.000 2.389 70 D HA 0.212 4.854 4.640 0.004 0.000 0.247 70 D C 0.195 176.436 176.300 -0.098 0.000 1.128 70 D CA -0.142 53.878 54.000 0.034 0.000 0.884 70 D CB 1.029 41.834 40.800 0.009 0.000 1.194 70 D HN -0.190 nan 8.370 nan 0.000 0.441 71 V N 3.471 123.229 119.914 -0.260 0.000 2.408 71 V HA 0.267 4.389 4.120 0.004 0.000 0.267 71 V C 0.498 176.393 176.094 -0.331 0.000 1.047 71 V CA -0.314 61.675 62.300 -0.518 0.000 0.937 71 V CB 0.808 32.251 31.823 -0.634 0.000 0.999 71 V HN 0.373 nan 8.190 nan 0.000 0.472 72 V N 2.586 122.331 119.914 -0.281 0.000 3.074 72 V HA 1.068 5.190 4.120 0.004 0.000 0.314 72 V C -0.261 175.723 176.094 -0.182 0.000 1.117 72 V CA -0.964 61.221 62.300 -0.191 0.000 1.014 72 V CB 2.107 33.874 31.823 -0.092 0.000 1.057 72 V HN 0.975 nan 8.190 nan 0.000 0.438 73 A N 1.709 124.446 122.820 -0.137 0.000 2.359 73 A HA 0.871 5.193 4.320 0.004 0.000 0.303 73 A C -1.054 176.522 177.584 -0.013 0.000 1.066 73 A CA -0.603 51.393 52.037 -0.068 0.000 0.730 73 A CB 1.793 20.760 19.000 -0.055 0.000 1.211 73 A HN 1.378 nan 8.150 nan 0.000 0.439 74 V N 2.030 121.951 119.914 0.011 0.000 2.540 74 V HA 0.507 4.629 4.120 0.004 0.000 0.302 74 V C -0.145 175.967 176.094 0.031 0.000 1.035 74 V CA -0.477 61.834 62.300 0.017 0.000 0.873 74 V CB 1.666 33.496 31.823 0.010 0.000 0.992 74 V HN 0.975 nan 8.190 nan 0.000 0.428 75 E N 2.869 123.086 120.200 0.029 0.000 2.158 75 E HA 0.741 5.093 4.350 0.004 0.000 0.271 75 E C -0.117 176.495 176.600 0.020 0.000 0.911 75 E CA -0.207 56.210 56.400 0.030 0.000 0.767 75 E CB 1.822 31.540 29.700 0.031 0.000 1.120 75 E HN 0.911 nan 8.360 nan 0.000 0.405 76 G N 1.553 110.364 108.800 0.018 0.000 2.554 76 G HA2 0.354 4.316 3.960 0.004 0.000 0.306 76 G HA3 0.354 4.316 3.960 0.004 0.000 0.306 76 G C -1.391 173.515 174.900 0.010 0.000 1.320 76 G CA -0.605 44.502 45.100 0.013 0.000 0.800 76 G HN 0.388 nan 8.290 nan 0.000 0.481 77 V N 0.606 120.526 119.914 0.011 0.000 2.394 77 V HA 0.452 4.575 4.120 0.004 0.000 0.282 77 V C 0.572 176.679 176.094 0.023 0.000 1.031 77 V CA -0.723 61.584 62.300 0.012 0.000 0.881 77 V CB 1.257 33.089 31.823 0.016 0.000 0.982 77 V HN 0.569 nan 8.190 nan 0.000 0.451 78 V N 4.827 124.748 119.914 0.012 0.000 2.585 78 V HA 0.136 4.258 4.120 0.004 0.000 0.296 78 V C 0.519 176.658 176.094 0.076 0.000 1.035 78 V CA 0.113 62.424 62.300 0.018 0.000 1.084 78 V CB 0.747 32.530 31.823 -0.067 0.000 0.953 78 V HN 1.001 nan 8.190 nan 0.000 0.483 79 N N 4.168 122.918 118.700 0.084 0.000 2.549 79 N HA 0.334 5.076 4.740 0.004 0.000 0.281 79 N C -1.350 174.215 175.510 0.091 0.000 1.084 79 N CA -0.513 52.605 53.050 0.113 0.000 0.862 79 N CB 0.884 39.417 38.487 0.077 0.000 1.333 79 N HN 0.454 nan 8.380 nan 0.000 0.523 80 F N 1.959 121.987 119.950 0.131 0.000 2.472 80 F HA 0.225 4.755 4.527 0.004 0.000 0.364 80 F C 1.217 177.080 175.800 0.106 0.000 1.090 80 F CA 0.458 58.550 58.000 0.153 0.000 1.188 80 F CB 1.459 40.523 39.000 0.106 0.000 1.105 80 F HN 0.214 nan 8.300 nan 0.000 0.536 81 T N 4.448 119.111 114.554 0.181 0.000 2.932 81 T HA 0.365 4.718 4.350 0.004 0.000 0.318 81 T C -2.361 172.400 174.700 0.102 0.000 1.265 81 T CA -1.756 60.421 62.100 0.128 0.000 1.036 81 T CB 1.926 70.845 68.868 0.085 0.000 1.209 81 T HN 0.174 nan 8.240 nan 0.000 0.484 82 P HA 0.188 nan 4.420 nan 0.000 0.233 82 P C 0.967 178.297 177.300 0.050 0.000 1.167 82 P CA 0.492 63.635 63.100 0.071 0.000 0.770 82 P CB 0.170 31.908 31.700 0.064 0.000 0.837 83 K N -0.123 120.307 120.400 0.049 0.000 2.155 83 K HA 0.078 4.400 4.320 0.004 0.000 0.203 83 K C 1.000 177.615 176.600 0.025 0.000 1.052 83 K CA 0.446 56.758 56.287 0.042 0.000 0.948 83 K CB -0.273 32.262 32.500 0.058 0.000 0.728 83 K HN 0.067 nan 8.250 nan 0.000 0.448 84 A N 1.880 124.707 122.820 0.011 0.000 2.354 84 A HA 0.064 4.386 4.320 0.004 0.000 0.281 84 A C 0.841 178.411 177.584 -0.024 0.000 1.174 84 A CA -0.180 51.841 52.037 -0.026 0.000 0.828 84 A CB 0.562 19.500 19.000 -0.103 0.000 1.099 84 A HN 0.105 nan 8.150 nan 0.000 0.516 85 K N 1.901 122.300 120.400 -0.003 0.000 2.160 85 K HA -0.105 4.217 4.320 0.004 0.000 0.206 85 K C 0.726 177.311 176.600 -0.024 0.000 1.047 85 K CA 1.468 57.753 56.287 -0.004 0.000 0.930 85 K CB -0.169 32.333 32.500 0.005 0.000 0.720 85 K HN 0.799 nan 8.250 nan 0.000 0.450 86 L N -0.677 120.499 121.223 -0.079 0.000 2.653 86 L HA 0.122 4.464 4.340 0.004 0.000 0.231 86 L C 1.188 178.001 176.870 -0.095 0.000 1.153 86 L CA 0.319 55.094 54.840 -0.108 0.000 0.933 86 L CB 0.578 42.521 42.059 -0.193 0.000 1.175 86 L HN 0.461 nan 8.230 nan 0.000 0.473 87 G N 0.887 109.657 108.800 -0.049 0.000 2.358 87 G HA2 -0.317 3.645 3.960 0.004 0.000 0.224 87 G HA3 -0.317 3.645 3.960 0.004 0.000 0.224 87 G C 0.149 175.025 174.900 -0.039 0.000 1.073 87 G CA 0.229 45.376 45.100 0.079 0.000 0.635 87 G HN 0.318 nan 8.290 nan 0.000 0.509 88 F N 0.520 120.239 119.950 -0.385 0.000 2.664 88 F HA 0.899 5.428 4.527 0.004 0.000 0.317 88 F C -0.649 174.964 175.800 -0.311 0.000 1.108 88 F CA -0.631 56.995 58.000 -0.623 0.000 0.957 88 F CB 1.417 39.499 39.000 -1.530 0.000 1.365 88 F HN 0.446 nan 8.300 nan 0.000 0.475 89 E N 1.426 121.552 120.200 -0.123 0.000 2.449 89 E HA 0.495 4.848 4.350 0.004 0.000 0.278 89 E C -1.994 174.649 176.600 0.072 0.000 0.992 89 E CA -0.883 55.443 56.400 -0.124 0.000 0.807 89 E CB 2.697 32.339 29.700 -0.097 0.000 1.350 89 E HN 0.662 nan 8.360 nan 0.000 0.462 90 I N 2.177 122.760 120.570 0.022 0.000 2.404 90 I HA 0.298 4.471 4.170 0.004 0.000 0.293 90 I C -0.203 175.913 176.117 -0.001 0.000 0.992 90 I CA -0.902 60.424 61.300 0.043 0.000 1.149 90 I CB 1.283 39.312 38.000 0.050 0.000 1.315 90 I HN 0.502 nan 8.210 nan 0.000 0.446 91 L N 7.964 129.192 121.223 0.007 0.000 2.288 91 L HA 0.322 4.664 4.340 0.004 0.000 0.283 91 L C -2.039 174.829 176.870 -0.004 0.000 1.072 91 L CA -1.676 53.160 54.840 -0.006 0.000 0.862 91 L CB 0.557 42.617 42.059 0.001 0.000 1.245 91 L HN 0.299 nan 8.230 nan 0.000 0.432 92 P HA -0.006 nan 4.420 nan 0.000 0.264 92 P C -0.261 177.039 177.300 0.000 0.000 1.193 92 P CA 0.227 63.324 63.100 -0.005 0.000 0.763 92 P CB 1.408 33.101 31.700 -0.012 0.000 0.810 93 E N 1.675 121.878 120.200 0.005 0.000 2.364 93 E HA 0.104 4.457 4.350 0.004 0.000 0.203 93 E C 0.527 177.132 176.600 0.008 0.000 0.888 93 E CA 0.252 56.655 56.400 0.005 0.000 0.989 93 E CB 0.522 30.226 29.700 0.006 0.000 0.985 93 E HN 0.396 nan 8.360 nan 0.000 0.499 94 K N 0.962 121.368 120.400 0.010 0.000 2.543 94 K HA 0.434 4.757 4.320 0.004 0.000 0.255 94 K C -1.873 174.733 176.600 0.010 0.000 0.934 94 K CA -0.378 55.916 56.287 0.012 0.000 0.810 94 K CB 1.538 34.049 32.500 0.018 0.000 1.315 94 K HN -0.101 nan 8.250 nan 0.000 0.433 95 I N 4.075 124.647 120.570 0.003 0.000 2.478 95 I HA 0.342 4.515 4.170 0.004 0.000 0.287 95 I C -0.926 175.181 176.117 -0.016 0.000 1.042 95 I CA -1.143 60.153 61.300 -0.008 0.000 1.067 95 I CB 2.089 40.081 38.000 -0.014 0.000 1.233 95 I HN 0.230 nan 8.210 nan 0.000 0.431 96 V N 6.601 126.496 119.914 -0.031 0.000 2.604 96 V HA 0.391 4.513 4.120 0.004 0.000 0.305 96 V C -0.081 175.952 176.094 -0.103 0.000 1.043 96 V CA -0.829 61.439 62.300 -0.053 0.000 0.888 96 V CB 2.245 34.041 31.823 -0.044 0.000 0.995 96 V HN 0.369 nan 8.190 nan 0.000 0.429 97 V N 6.038 125.893 119.914 -0.097 0.000 2.368 97 V HA 0.249 4.372 4.120 0.004 0.000 0.266 97 V C 0.986 176.984 176.094 -0.160 0.000 1.045 97 V CA -0.062 62.167 62.300 -0.118 0.000 0.899 97 V CB 1.033 32.809 31.823 -0.078 0.000 1.006 97 V HN 0.766 nan 8.190 nan 0.000 0.470 98 L N 3.300 124.380 121.223 -0.238 0.000 2.270 98 L HA 0.216 4.558 4.340 0.004 0.000 0.210 98 L C 0.774 177.524 176.870 -0.200 0.000 1.104 98 L CA 0.824 55.489 54.840 -0.291 0.000 0.804 98 L CB -0.025 41.759 42.059 -0.458 0.000 0.937 98 L HN 0.735 nan 8.230 nan 0.000 0.450 99 N N -0.812 117.785 118.700 -0.172 0.000 2.666 99 N HA 0.222 4.965 4.740 0.004 0.000 0.260 99 N C -1.108 174.354 175.510 -0.079 0.000 1.077 99 N CA -0.502 52.481 53.050 -0.113 0.000 1.026 99 N CB 1.345 39.764 38.487 -0.112 0.000 1.653 99 N HN -0.094 nan 8.380 nan 0.000 0.533 100 R N 1.415 121.890 120.500 -0.041 0.000 2.459 100 R HA 0.766 5.108 4.340 0.004 0.000 0.281 100 R C -0.452 175.859 176.300 0.017 0.000 1.050 100 R CA -0.695 55.398 56.100 -0.013 0.000 1.055 100 R CB 1.245 31.538 30.300 -0.011 0.000 1.045 100 R HN 0.490 nan 8.270 nan 0.000 0.495 101 A N 2.294 125.141 122.820 0.046 0.000 2.303 101 A HA 0.297 4.620 4.320 0.004 0.000 0.317 101 A C -0.276 177.345 177.584 0.062 0.000 1.149 101 A CA -0.656 51.428 52.037 0.079 0.000 0.822 101 A CB 0.708 19.787 19.000 0.132 0.000 1.131 101 A HN 0.738 nan 8.150 nan 0.000 0.493 102 E N -0.206 120.033 120.200 0.065 0.000 2.351 102 E HA 0.505 4.858 4.350 0.004 0.000 0.255 102 E C -0.451 176.183 176.600 0.057 0.000 1.188 102 E CA -0.194 56.237 56.400 0.052 0.000 0.940 102 E CB 1.123 30.853 29.700 0.050 0.000 1.094 102 E HN 0.560 nan 8.360 nan 0.000 0.474 103 T N 1.205 115.784 114.554 0.043 0.000 2.956 103 T HA 0.345 4.698 4.350 0.004 0.000 0.312 103 T C -2.496 172.222 174.700 0.030 0.000 1.151 103 T CA -1.394 60.729 62.100 0.037 0.000 1.024 103 T CB 1.092 69.976 68.868 0.026 0.000 1.140 103 T HN 0.362 nan 8.240 nan 0.000 0.473 104 P HA 0.466 nan 4.420 nan 0.000 0.276 104 P C -0.672 176.655 177.300 0.045 0.000 1.244 104 P CA -0.628 62.490 63.100 0.029 0.000 0.801 104 P CB 0.713 32.424 31.700 0.019 0.000 1.006 105 L N 1.851 123.101 121.223 0.044 0.000 2.418 105 L HA 0.180 4.522 4.340 0.004 0.000 0.265 105 L C -1.077 175.816 176.870 0.038 0.000 1.143 105 L CA -1.599 53.278 54.840 0.061 0.000 0.809 105 L CB 0.224 42.316 42.059 0.055 0.000 1.124 105 L HN 0.291 nan 8.230 nan 0.000 0.456 106 P HA -0.006 nan 4.420 nan 0.000 0.218 106 P C -0.345 176.932 177.300 -0.037 0.000 1.149 106 P CA 1.141 64.243 63.100 0.002 0.000 0.817 106 P CB 0.283 31.974 31.700 -0.015 0.000 0.785 107 L N -2.178 119.013 121.223 -0.053 0.000 2.359 107 L HA 0.419 4.761 4.340 0.004 0.000 0.256 107 L C -0.591 176.260 176.870 -0.031 0.000 1.026 107 L CA -1.114 53.691 54.840 -0.058 0.000 0.828 107 L CB 1.881 43.878 42.059 -0.103 0.000 1.406 107 L HN -0.376 nan 8.230 nan 0.000 0.413 108 D N 2.400 122.785 120.400 -0.024 0.000 2.441 108 D HA 0.207 4.849 4.640 0.004 0.000 0.221 108 D C -1.542 174.764 176.300 0.011 0.000 1.156 108 D CA -1.949 52.045 54.000 -0.009 0.000 0.896 108 D CB 1.182 41.974 40.800 -0.013 0.000 1.028 108 D HN 0.181 nan 8.370 nan 0.000 0.509 109 P HA -0.091 nan 4.420 nan 0.000 0.230 109 P C 1.187 178.609 177.300 0.203 0.000 1.158 109 P CA 0.566 63.720 63.100 0.091 0.000 0.769 109 P CB 0.430 32.199 31.700 0.115 0.000 0.807 110 T N -1.426 113.212 114.554 0.140 0.000 2.985 110 T HA 0.169 4.521 4.350 0.004 0.000 0.266 110 T C 1.545 176.325 174.700 0.133 0.000 1.076 110 T CA 1.578 63.774 62.100 0.159 0.000 1.135 110 T CB -0.655 68.173 68.868 -0.066 0.000 0.890 110 T HN 0.310 nan 8.240 nan 0.000 0.480 111 G N 1.167 110.006 108.800 0.064 0.000 2.217 111 G HA2 -0.279 3.684 3.960 0.004 0.000 0.246 111 G HA3 -0.279 3.684 3.960 0.004 0.000 0.246 111 G C 1.161 176.068 174.900 0.012 0.000 0.990 111 G CA 0.698 45.819 45.100 0.035 0.000 0.627 111 G HN 0.388 nan 8.290 nan 0.000 0.522 112 K N 0.284 120.686 120.400 0.004 0.000 2.000 112 K HA -0.063 4.260 4.320 0.004 0.000 0.218 112 K C 1.488 178.081 176.600 -0.011 0.000 1.053 112 K CA 1.664 57.946 56.287 -0.009 0.000 0.946 112 K CB -0.990 31.497 32.500 -0.022 0.000 0.723 112 K HN 0.531 nan 8.250 nan 0.000 0.446 113 V N 3.461 123.367 119.914 -0.014 0.000 2.408 113 V HA 0.083 4.205 4.120 0.004 0.000 0.267 113 V C 0.470 176.555 176.094 -0.015 0.000 1.047 113 V CA -0.423 61.868 62.300 -0.015 0.000 0.937 113 V CB 0.765 32.578 31.823 -0.016 0.000 0.999 113 V HN 0.177 nan 8.190 nan 0.000 0.472 114 K N 3.253 123.644 120.400 -0.015 0.000 2.202 114 K HA 0.700 5.022 4.320 0.004 0.000 0.264 114 K C -0.019 176.570 176.600 -0.019 0.000 1.010 114 K CA -0.129 56.147 56.287 -0.017 0.000 0.940 114 K CB 1.139 33.629 32.500 -0.017 0.000 0.983 114 K HN 0.814 nan 8.250 nan 0.000 0.475 115 A N 2.093 124.898 122.820 -0.023 0.000 2.401 115 A HA 0.314 4.637 4.320 0.004 0.000 0.310 115 A C -0.773 176.797 177.584 -0.024 0.000 1.075 115 A CA -0.894 51.128 52.037 -0.025 0.000 0.746 115 A CB 0.894 19.875 19.000 -0.033 0.000 1.277 115 A HN 0.598 nan 8.150 nan 0.000 0.425 116 E N 0.688 120.877 120.200 -0.019 0.000 2.436 116 E HA -0.021 4.332 4.350 0.004 0.000 0.262 116 E C 1.098 177.686 176.600 -0.020 0.000 1.063 116 E CA -0.250 56.140 56.400 -0.016 0.000 0.944 116 E CB 0.477 30.171 29.700 -0.010 0.000 0.950 116 E HN 0.660 nan 8.360 nan 0.000 0.444 117 L N 2.597 123.810 121.223 -0.017 0.000 2.043 117 L HA -0.225 4.117 4.340 0.004 0.000 0.212 117 L C 1.356 178.217 176.870 -0.014 0.000 1.075 117 L CA 1.990 56.819 54.840 -0.018 0.000 0.752 117 L CB -0.423 41.628 42.059 -0.013 0.000 0.891 117 L HN 0.396 nan 8.230 nan 0.000 0.432 118 D N -1.098 119.298 120.400 -0.006 0.000 2.123 118 D HA -0.163 4.479 4.640 0.004 0.000 0.196 118 D C 2.079 178.376 176.300 -0.004 0.000 0.992 118 D CA 1.867 55.869 54.000 0.002 0.000 0.833 118 D CB -0.242 40.563 40.800 0.009 0.000 0.954 118 D HN 0.394 nan 8.370 nan 0.000 0.455 119 T N 0.838 115.384 114.554 -0.014 0.000 2.746 119 T HA -0.099 4.253 4.350 0.004 0.000 0.267 119 T C 1.945 176.614 174.700 -0.052 0.000 1.039 119 T CA 0.878 62.963 62.100 -0.025 0.000 1.142 119 T CB -0.007 68.845 68.868 -0.027 0.000 0.866 119 T HN 0.203 nan 8.240 nan 0.000 0.444 120 R N 0.739 121.205 120.500 -0.058 0.000 2.092 120 R HA 0.107 4.450 4.340 0.004 0.000 0.231 120 R C 2.406 178.648 176.300 -0.096 0.000 1.119 120 R CA 0.912 56.959 56.100 -0.088 0.000 0.970 120 R CB -0.568 29.691 30.300 -0.069 0.000 0.864 120 R HN 0.366 nan 8.270 nan 0.000 0.440 121 L N 0.781 121.970 121.223 -0.057 0.000 2.217 121 L HA -0.117 4.225 4.340 0.004 0.000 0.211 121 L C 1.316 178.187 176.870 0.002 0.000 1.107 121 L CA 0.872 55.684 54.840 -0.047 0.000 0.783 121 L CB -0.304 41.751 42.059 -0.008 0.000 0.919 121 L HN 0.077 nan 8.230 nan 0.000 0.442 122 D N -0.159 120.245 120.400 0.006 0.000 2.277 122 D HA -0.052 4.591 4.640 0.004 0.000 0.208 122 D C 0.733 177.052 176.300 0.032 0.000 0.962 122 D CA 0.888 54.917 54.000 0.048 0.000 0.865 122 D CB 0.042 40.863 40.800 0.036 0.000 0.939 122 D HN 0.297 nan 8.370 nan 0.000 0.510 123 N N 0.607 119.242 118.700 -0.108 0.000 2.696 123 N HA 0.095 4.837 4.740 0.004 0.000 0.308 123 N C 0.783 175.993 175.510 -0.500 0.000 1.915 123 N CA -0.151 52.663 53.050 -0.394 0.000 0.906 123 N CB 1.430 39.626 38.487 -0.485 0.000 1.284 123 N HN -0.150 nan 8.380 nan 0.000 0.488 124 R N 0.821 121.188 120.500 -0.222 0.000 2.127 124 R HA -0.104 4.238 4.340 0.004 0.000 0.238 124 R C 1.733 177.916 176.300 -0.195 0.000 1.134 124 R CA 1.501 57.469 56.100 -0.219 0.000 0.975 124 R CB -0.665 29.467 30.300 -0.280 0.000 0.865 124 R HN 0.433 nan 8.270 nan 0.000 0.447 125 F N -2.288 117.651 119.950 -0.018 0.000 2.269 125 F HA -0.088 4.441 4.527 0.004 0.000 0.301 125 F C 1.845 177.600 175.800 -0.076 0.000 1.082 125 F CA 0.781 58.763 58.000 -0.031 0.000 1.360 125 F CB -0.486 38.528 39.000 0.022 0.000 1.041 125 F HN -0.092 nan 8.300 nan 0.000 0.512 126 M N 0.810 119.993 119.600 -0.695 0.000 2.216 126 M HA -0.076 4.406 4.480 0.004 0.000 0.264 126 M C 1.845 177.993 176.300 -0.254 0.000 1.080 126 M CA 1.444 56.488 55.300 -0.426 0.000 1.153 126 M CB -0.997 31.264 32.600 -0.565 0.000 1.356 126 M HN 0.216 nan 8.290 nan 0.000 0.432 127 D N 0.590 120.830 120.400 -0.267 0.000 2.133 127 D HA -0.178 4.464 4.640 0.004 0.000 0.195 127 D C 1.822 178.058 176.300 -0.108 0.000 0.997 127 D CA 1.200 55.104 54.000 -0.159 0.000 0.840 127 D CB -0.016 40.695 40.800 -0.149 0.000 0.947 127 D HN 0.131 nan 8.370 nan 0.000 0.452 128 L N 0.271 121.422 121.223 -0.119 0.000 2.456 128 L HA 0.047 4.389 4.340 0.004 0.000 0.224 128 L C 2.140 178.949 176.870 -0.101 0.000 1.148 128 L CA 0.899 55.691 54.840 -0.079 0.000 0.825 128 L CB -0.183 41.817 42.059 -0.099 0.000 0.937 128 L HN -0.007 nan 8.230 nan 0.000 0.450 129 R N -0.930 119.487 120.500 -0.138 0.000 2.237 129 R HA -0.026 4.317 4.340 0.004 0.000 0.219 129 R C 0.514 176.757 176.300 -0.095 0.000 1.080 129 R CA 0.260 56.264 56.100 -0.159 0.000 0.995 129 R CB -0.125 30.070 30.300 -0.176 0.000 0.875 129 R HN 0.198 nan 8.270 nan 0.000 0.462 130 R N 0.573 121.033 120.500 -0.066 0.000 2.234 130 R HA 0.095 4.437 4.340 0.004 0.000 0.324 130 R C -1.800 174.465 176.300 -0.058 0.000 1.054 130 R CA -1.742 54.331 56.100 -0.047 0.000 0.912 130 R CB 0.860 31.143 30.300 -0.029 0.000 1.030 130 R HN -0.130 nan 8.270 nan 0.000 0.455 131 P HA -0.310 nan 4.420 nan 0.000 0.219 131 P C 0.749 178.017 177.300 -0.054 0.000 1.158 131 P CA 1.446 64.500 63.100 -0.077 0.000 0.895 131 P CB 0.248 31.889 31.700 -0.098 0.000 0.792 132 E N -0.702 119.468 120.200 -0.051 0.000 2.268 132 E HA -0.076 4.276 4.350 0.004 0.000 0.195 132 E C 1.756 178.321 176.600 -0.058 0.000 0.995 132 E CA 1.117 57.485 56.400 -0.053 0.000 0.836 132 E CB -1.152 28.519 29.700 -0.049 0.000 0.763 132 E HN 0.164 nan 8.360 nan 0.000 0.491 133 V N 0.989 120.882 119.914 -0.034 0.000 2.599 133 V HA -0.112 4.011 4.120 0.004 0.000 0.245 133 V C 2.401 178.535 176.094 0.067 0.000 1.046 133 V CA 1.360 63.661 62.300 0.003 0.000 1.065 133 V CB -0.431 31.411 31.823 0.031 0.000 0.703 133 V HN 0.168 nan 8.190 nan 0.000 0.464 134 M N 1.719 121.344 119.600 0.041 0.000 2.159 134 M HA -0.052 4.430 4.480 0.004 0.000 0.263 134 M C 2.052 178.374 176.300 0.036 0.000 1.063 134 M CA 2.162 57.499 55.300 0.062 0.000 1.110 134 M CB -0.763 31.834 32.600 -0.005 0.000 1.374 134 M HN 0.239 nan 8.290 nan 0.000 0.411 135 A N 0.328 123.134 122.820 -0.022 0.000 1.940 135 A HA -0.167 4.156 4.320 0.004 0.000 0.219 135 A C 2.209 179.738 177.584 -0.093 0.000 1.176 135 A CA 2.131 54.139 52.037 -0.048 0.000 0.631 135 A CB -1.185 17.782 19.000 -0.056 0.000 0.814 135 A HN 0.640 nan 8.150 nan 0.000 0.446 136 I N -1.902 118.558 120.570 -0.183 0.000 2.179 136 I HA -0.251 3.921 4.170 0.004 0.000 0.242 136 I C 2.163 178.020 176.117 -0.432 0.000 1.088 136 I CA 1.533 62.609 61.300 -0.372 0.000 1.357 136 I CB -0.448 37.193 38.000 -0.599 0.000 1.051 136 I HN 0.333 nan 8.210 nan 0.000 0.409 137 F N 0.916 120.830 119.950 -0.059 0.000 2.407 137 F HA -0.077 4.452 4.527 0.004 0.000 0.299 137 F C 2.415 178.189 175.800 -0.045 0.000 1.097 137 F CA 0.907 58.870 58.000 -0.062 0.000 1.422 137 F CB -0.324 38.625 39.000 -0.086 0.000 1.067 137 F HN -0.099 nan 8.300 nan 0.000 0.539 138 K N 0.353 120.795 120.400 0.072 0.000 2.103 138 K HA -0.045 4.277 4.320 0.004 0.000 0.204 138 K C 1.987 178.614 176.600 0.046 0.000 1.052 138 K CA 1.073 57.388 56.287 0.047 0.000 0.945 138 K CB -0.159 32.352 32.500 0.019 0.000 0.722 138 K HN 0.267 nan 8.250 nan 0.000 0.443 139 I N 0.664 121.239 120.570 0.009 0.000 2.315 139 I HA -0.248 3.925 4.170 0.004 0.000 0.248 139 I C 2.620 178.780 176.117 0.071 0.000 1.117 139 I CA 0.889 62.204 61.300 0.026 0.000 1.404 139 I CB -0.154 37.828 38.000 -0.028 0.000 1.071 139 I HN 0.145 nan 8.210 nan 0.000 0.419 140 R N 0.532 121.056 120.500 0.040 0.000 2.073 140 R HA -0.204 4.138 4.340 0.004 0.000 0.234 140 R C 2.481 178.917 176.300 0.228 0.000 1.134 140 R CA 2.022 58.202 56.100 0.133 0.000 0.952 140 R CB -0.330 30.018 30.300 0.080 0.000 0.850 140 R HN 0.158 nan 8.270 nan 0.000 0.433 141 S N -0.330 115.438 115.700 0.113 0.000 2.368 141 S HA -0.113 4.359 4.470 0.004 0.000 0.225 141 S C 1.880 176.593 174.600 0.188 0.000 1.030 141 S CA 1.754 60.003 58.200 0.081 0.000 0.999 141 S CB -0.190 63.031 63.200 0.035 0.000 0.844 141 S HN 0.503 nan 8.310 nan 0.000 0.459 142 S N 0.567 116.394 115.700 0.212 0.000 2.368 142 S HA -0.048 4.424 4.470 0.004 0.000 0.224 142 S C 1.886 176.670 174.600 0.308 0.000 1.029 142 S CA 1.240 59.638 58.200 0.329 0.000 0.988 142 S CB -0.449 62.957 63.200 0.344 0.000 0.838 142 S HN 0.414 nan 8.310 nan 0.000 0.462 143 V N 1.172 121.248 119.914 0.270 0.000 2.295 143 V HA -0.172 3.950 4.120 0.004 0.000 0.246 143 V C 1.954 178.144 176.094 0.161 0.000 1.049 143 V CA 1.738 64.155 62.300 0.194 0.000 1.024 143 V CB -0.810 31.105 31.823 0.154 0.000 0.648 143 V HN 0.382 nan 8.190 nan 0.000 0.447 144 F N 0.646 120.641 119.950 0.075 0.000 2.126 144 F HA -0.192 4.337 4.527 0.004 0.000 0.299 144 F C 2.454 178.297 175.800 0.073 0.000 1.096 144 F CA 2.236 60.289 58.000 0.089 0.000 1.255 144 F CB -0.516 38.522 39.000 0.063 0.000 0.997 144 F HN 0.073 nan 8.300 nan 0.000 0.479 145 K N 0.424 120.957 120.400 0.222 0.000 2.026 145 K HA -0.175 4.148 4.320 0.004 0.000 0.208 145 K C 2.260 178.820 176.600 -0.066 0.000 1.048 145 K CA 1.368 57.694 56.287 0.065 0.000 0.929 145 K CB -0.365 32.138 32.500 0.004 0.000 0.713 145 K HN 0.181 nan 8.250 nan 0.000 0.439 146 A N 0.877 123.585 122.820 -0.187 0.000 1.877 146 A HA -0.113 4.209 4.320 0.004 0.000 0.216 146 A C 2.295 179.908 177.584 0.049 0.000 1.186 146 A CA 1.721 53.658 52.037 -0.167 0.000 0.620 146 A CB -0.812 18.083 19.000 -0.175 0.000 0.822 146 A HN 0.188 nan 8.150 nan 0.000 0.443 147 V N 0.118 120.047 119.914 0.025 0.000 2.282 147 V HA -0.322 3.801 4.120 0.004 0.000 0.249 147 V C 2.703 178.842 176.094 0.075 0.000 1.057 147 V CA 2.463 64.758 62.300 -0.008 0.000 1.032 147 V CB -0.798 31.035 31.823 0.017 0.000 0.645 147 V HN 0.541 nan 8.190 nan 0.000 0.447 148 R N -0.464 120.129 120.500 0.155 0.000 2.092 148 R HA -0.150 4.193 4.340 0.004 0.000 0.231 148 R C 2.068 178.458 176.300 0.148 0.000 1.119 148 R CA 1.615 57.828 56.100 0.189 0.000 0.970 148 R CB -0.438 30.021 30.300 0.264 0.000 0.864 148 R HN 0.534 nan 8.270 nan 0.000 0.440 149 D N 0.301 120.751 120.400 0.083 0.000 2.097 149 D HA -0.180 4.462 4.640 0.004 0.000 0.195 149 D C 1.533 177.838 176.300 0.009 0.000 0.989 149 D CA 1.061 55.099 54.000 0.064 0.000 0.827 149 D CB -0.313 40.513 40.800 0.043 0.000 0.966 149 D HN 0.049 nan 8.370 nan 0.000 0.456 150 F N 0.308 120.046 119.950 -0.354 0.000 2.126 150 F HA -0.172 4.357 4.527 0.004 0.000 0.299 150 F C 2.093 177.733 175.800 -0.267 0.000 1.096 150 F CA 1.224 58.904 58.000 -0.534 0.000 1.255 150 F CB -0.489 38.020 39.000 -0.818 0.000 0.997 150 F HN -0.099 nan 8.300 nan 0.000 0.479 151 F N -0.840 119.021 119.950 -0.147 0.000 2.102 151 F HA -0.273 4.256 4.527 0.004 0.000 0.298 151 F C 2.900 178.735 175.800 0.058 0.000 1.105 151 F CA 1.877 59.760 58.000 -0.195 0.000 1.239 151 F CB -0.826 37.771 39.000 -0.671 0.000 0.991 151 F HN 0.105 nan 8.300 nan 0.000 0.474 152 H N 0.758 119.943 119.070 0.193 0.000 2.321 152 H HA -0.148 4.410 4.556 0.004 0.000 0.300 152 H C 1.810 177.196 175.328 0.097 0.000 1.087 152 H CA 2.004 58.164 56.048 0.187 0.000 1.319 152 H CB -0.115 29.738 29.762 0.153 0.000 1.379 152 H HN 0.333 nan 8.280 nan 0.000 0.501 153 E N 0.052 120.253 120.200 0.001 0.000 2.265 153 E HA -0.139 4.213 4.350 0.004 0.000 0.196 153 E C 0.918 177.433 176.600 -0.141 0.000 0.996 153 E CA 1.020 57.360 56.400 -0.100 0.000 0.832 153 E CB 0.021 29.648 29.700 -0.122 0.000 0.756 153 E HN 0.519 nan 8.360 nan 0.000 0.491 154 N N -0.789 117.861 118.700 -0.085 0.000 2.251 154 N HA 0.143 4.885 4.740 0.004 0.000 0.217 154 N C 0.120 175.732 175.510 0.170 0.000 1.124 154 N CA 0.460 53.547 53.050 0.062 0.000 0.843 154 N CB 1.529 40.130 38.487 0.190 0.000 1.024 154 N HN 0.153 nan 8.380 nan 0.000 0.501 155 G N 0.164 108.996 108.800 0.052 0.000 2.176 155 G HA2 -0.287 3.676 3.960 0.004 0.000 0.252 155 G HA3 -0.287 3.676 3.960 0.004 0.000 0.252 155 G C -0.360 174.533 174.900 -0.013 0.000 1.024 155 G CA -0.260 44.821 45.100 -0.032 0.000 0.755 155 G HN 0.233 nan 8.290 nan 0.000 0.507 156 F N -0.166 119.834 119.950 0.085 0.000 2.394 156 F HA 0.663 5.192 4.527 0.003 0.000 0.340 156 F C 1.051 176.989 175.800 0.231 0.000 1.105 156 F CA -0.959 57.150 58.000 0.181 0.000 1.124 156 F CB 1.071 40.279 39.000 0.346 0.000 1.145 156 F HN -0.002 nan 8.300 nan 0.000 0.505 157 I N 2.276 122.995 120.570 0.248 0.000 2.359 157 I HA 0.197 4.370 4.170 0.004 0.000 0.294 157 I C -0.008 176.086 176.117 -0.038 0.000 0.987 157 I CA -0.707 60.672 61.300 0.132 0.000 1.225 157 I CB 1.498 39.513 38.000 0.024 0.000 1.366 157 I HN 0.559 nan 8.210 nan 0.000 0.466 158 E N 7.407 127.471 120.200 -0.226 0.000 2.290 158 E HA 0.365 4.717 4.350 0.004 0.000 0.277 158 E C -0.889 175.411 176.600 -0.500 0.000 1.035 158 E CA -0.406 55.529 56.400 -0.776 0.000 0.873 158 E CB 0.872 30.134 29.700 -0.731 0.000 1.029 158 E HN 0.546 nan 8.360 nan 0.000 0.419 159 I N 1.206 121.420 120.570 -0.592 0.000 2.910 159 I HA 0.547 4.719 4.170 0.004 0.000 0.310 159 I C -1.225 174.523 176.117 -0.615 0.000 1.043 159 I CA -1.128 59.944 61.300 -0.380 0.000 1.053 159 I CB 1.879 39.772 38.000 -0.179 0.000 1.242 159 I HN 0.471 nan 8.210 nan 0.000 0.452 160 H N 1.326 120.341 119.070 -0.092 0.000 2.744 160 H HA 0.512 5.071 4.556 0.004 0.000 0.339 160 H C -0.450 174.830 175.328 -0.081 0.000 1.004 160 H CA -0.560 55.443 56.048 -0.076 0.000 1.257 160 H CB 1.775 31.505 29.762 -0.053 0.000 1.552 160 H HN 0.810 nan 8.280 nan 0.000 0.522 161 T N 0.641 115.182 114.554 -0.021 0.000 2.944 161 T HA 0.502 4.855 4.350 0.004 0.000 0.284 161 T C -2.480 172.116 174.700 -0.173 0.000 1.010 161 T CA -2.290 59.730 62.100 -0.134 0.000 1.025 161 T CB 1.555 70.337 68.868 -0.144 0.000 1.079 161 T HN 0.306 nan 8.240 nan 0.000 0.516 162 P HA 0.279 nan 4.420 nan 0.000 0.271 162 P C -0.070 177.140 177.300 -0.149 0.000 1.216 162 P CA -0.504 62.451 63.100 -0.242 0.000 0.776 162 P CB 0.882 32.382 31.700 -0.333 0.000 0.881 163 K N 1.622 121.988 120.400 -0.057 0.000 2.352 163 K HA 0.270 4.592 4.320 0.004 0.000 0.194 163 K C 0.806 177.411 176.600 0.009 0.000 1.038 163 K CA 0.264 56.572 56.287 0.035 0.000 1.023 163 K CB 0.275 32.832 32.500 0.095 0.000 0.840 163 K HN 0.510 nan 8.250 nan 0.000 0.519 164 I N 3.029 123.559 120.570 -0.066 0.000 2.328 164 I HA 0.290 4.462 4.170 0.004 0.000 0.287 164 I C -0.087 175.962 176.117 -0.114 0.000 1.012 164 I CA -0.958 60.278 61.300 -0.107 0.000 1.195 164 I CB 0.746 38.627 38.000 -0.198 0.000 1.350 164 I HN -0.079 nan 8.210 nan 0.000 0.464 165 I N 2.697 123.260 120.570 -0.012 0.000 2.846 165 I HA 0.879 5.051 4.170 0.004 0.000 0.307 165 I C 0.251 176.418 176.117 0.084 0.000 1.053 165 I CA -0.477 60.849 61.300 0.042 0.000 1.050 165 I CB 2.313 40.405 38.000 0.154 0.000 1.239 165 I HN 0.464 nan 8.210 nan 0.000 0.439 166 A N 1.725 124.569 122.820 0.039 0.000 2.671 166 A HA 0.353 4.675 4.320 0.004 0.000 0.265 166 A C 0.683 178.257 177.584 -0.017 0.000 1.148 166 A CA 0.403 52.478 52.037 0.063 0.000 0.977 166 A CB -0.503 18.477 19.000 -0.035 0.000 1.242 166 A HN 0.837 nan 8.150 nan 0.000 0.591 167 T N -1.506 112.971 114.554 -0.129 0.000 2.874 167 T HA 0.684 5.037 4.350 0.004 0.000 0.281 167 T C 0.557 175.132 174.700 -0.208 0.000 0.994 167 T CA 0.060 61.928 62.100 -0.386 0.000 1.015 167 T CB 1.374 69.699 68.868 -0.905 0.000 1.028 167 T HN 0.924 nan 8.240 nan 0.000 0.523 168 A N 1.507 124.163 122.820 -0.275 0.000 2.386 168 A HA 0.616 4.938 4.320 0.004 0.000 0.246 168 A C 0.847 178.424 177.584 -0.013 0.000 1.089 168 A CA -0.116 51.742 52.037 -0.299 0.000 0.790 168 A CB -0.336 18.178 19.000 -0.809 0.000 1.042 168 A HN 1.513 nan 8.150 nan 0.000 0.497 169 T N -2.456 112.149 114.554 0.085 0.000 2.894 169 T HA 0.414 4.766 4.350 0.004 0.000 0.309 169 T C 0.318 175.252 174.700 0.391 0.000 1.208 169 T CA -0.073 62.205 62.100 0.297 0.000 1.016 169 T CB 1.550 70.478 68.868 0.099 0.000 1.192 169 T HN 0.695 nan 8.240 nan 0.000 0.491 170 E N 1.103 121.567 120.200 0.440 0.000 2.338 170 E HA 0.019 4.372 4.350 0.004 0.000 0.197 170 E C 1.660 178.360 176.600 0.167 0.000 1.007 170 E CA 1.254 57.875 56.400 0.369 0.000 0.849 170 E CB -0.629 29.279 29.700 0.347 0.000 0.774 170 E HN 0.839 nan 8.360 nan 0.000 0.506 171 G N -0.003 108.860 108.800 0.105 0.000 2.518 171 G HA2 0.233 4.195 3.960 0.004 0.000 0.213 171 G HA3 0.233 4.195 3.960 0.004 0.000 0.213 171 G C 1.029 175.925 174.900 -0.007 0.000 1.226 171 G CA 0.723 45.841 45.100 0.030 0.000 0.822 171 G HN 0.554 nan 8.290 nan 0.000 0.546 172 G N -1.184 107.585 108.800 -0.051 0.000 3.146 172 G HA2 -0.091 3.871 3.960 0.004 0.000 0.242 172 G HA3 -0.091 3.871 3.960 0.004 0.000 0.242 172 G C 0.836 175.654 174.900 -0.136 0.000 1.853 172 G CA 0.863 45.903 45.100 -0.100 0.000 1.465 172 G HN 1.416 nan 8.290 nan 0.000 0.537 173 T N -0.549 113.952 114.554 -0.088 0.000 2.867 173 T HA 0.548 4.900 4.350 0.004 0.000 0.286 173 T C 0.759 175.406 174.700 -0.089 0.000 1.022 173 T CA 1.424 63.471 62.100 -0.089 0.000 0.933 173 T CB 1.153 69.985 68.868 -0.060 0.000 1.280 173 T HN 1.430 nan 8.240 nan 0.000 0.566 174 E N -1.012 119.122 120.200 -0.111 0.000 3.898 174 E HA -0.132 4.220 4.350 0.004 0.000 0.328 174 E C -0.583 175.920 176.600 -0.161 0.000 0.770 174 E CA 0.251 56.565 56.400 -0.144 0.000 1.267 174 E CB -1.760 27.891 29.700 -0.081 0.000 1.646 174 E HN 0.580 nan 8.360 nan 0.000 0.420 175 L N 0.976 122.125 121.223 -0.124 0.000 2.295 175 L HA 0.417 4.759 4.340 0.004 0.000 0.285 175 L C 0.315 177.211 176.870 0.042 0.000 1.035 175 L CA -0.570 54.264 54.840 -0.010 0.000 0.806 175 L CB 0.499 42.498 42.059 -0.099 0.000 1.214 175 L HN -0.072 nan 8.230 nan 0.000 0.426 176 F N 5.305 125.367 119.950 0.187 0.000 2.439 176 F HA 0.202 4.731 4.527 0.004 0.000 0.356 176 F C -1.500 174.411 175.800 0.185 0.000 1.161 176 F CA -1.661 56.425 58.000 0.143 0.000 1.151 176 F CB 0.388 39.425 39.000 0.062 0.000 1.222 176 F HN 0.266 nan 8.300 nan 0.000 0.558 177 P HA 0.087 nan 4.420 nan 0.000 0.269 177 P C -0.538 176.749 177.300 -0.022 0.000 1.215 177 P CA -0.144 63.029 63.100 0.123 0.000 0.780 177 P CB 1.640 33.412 31.700 0.120 0.000 0.898 178 M N 0.797 120.269 119.600 -0.213 0.000 2.721 178 M HA 0.354 4.836 4.480 0.004 0.000 0.271 178 M C -1.609 174.585 176.300 -0.176 0.000 1.259 178 M CA -0.873 54.339 55.300 -0.147 0.000 0.835 178 M CB 2.739 35.267 32.600 -0.121 0.000 1.689 178 M HN 0.130 nan 8.290 nan 0.000 0.470 179 K N 1.959 122.285 120.400 -0.123 0.000 2.358 179 K HA 0.302 4.624 4.320 0.004 0.000 0.260 179 K C -2.048 174.503 176.600 -0.083 0.000 0.956 179 K CA -0.368 55.857 56.287 -0.103 0.000 0.834 179 K CB 1.400 33.836 32.500 -0.107 0.000 1.102 179 K HN 0.622 nan 8.250 nan 0.000 0.431 180 Y N 6.043 126.245 120.300 -0.164 0.000 2.880 180 Y HA 0.108 4.660 4.550 0.004 0.000 0.329 180 Y C 0.019 175.941 175.900 0.037 0.000 1.156 180 Y CA -0.275 57.740 58.100 -0.142 0.000 1.348 180 Y CB -0.618 37.833 38.460 -0.015 0.000 1.280 180 Y HN 0.820 nan 8.280 nan 0.000 0.516 181 F N 0.142 119.963 119.950 -0.215 0.000 2.369 181 F HA -0.507 4.022 4.527 0.004 0.000 0.581 181 F C 1.672 177.423 175.800 -0.083 0.000 1.044 181 F CA 1.731 59.625 58.000 -0.177 0.000 1.260 181 F CB -0.794 38.065 39.000 -0.235 0.000 2.263 181 F HN 0.257 nan 8.300 nan 0.000 0.231 182 E N 0.227 120.541 120.200 0.191 0.000 2.170 182 E HA 0.069 4.421 4.350 0.004 0.000 0.191 182 E C 0.469 177.113 176.600 0.075 0.000 0.981 182 E CA 0.924 57.378 56.400 0.090 0.000 0.830 182 E CB -0.045 29.692 29.700 0.061 0.000 0.775 182 E HN 0.307 nan 8.360 nan 0.000 0.470 183 E N 0.840 121.114 120.200 0.123 0.000 2.371 183 E HA 0.115 4.468 4.350 0.004 0.000 0.257 183 E C -0.710 175.916 176.600 0.045 0.000 1.134 183 E CA 0.003 56.461 56.400 0.095 0.000 0.919 183 E CB 0.602 30.393 29.700 0.152 0.000 1.025 183 E HN -0.063 nan 8.360 nan 0.000 0.438 184 D N 0.563 120.945 120.400 -0.030 0.000 2.308 184 D HA 0.537 5.180 4.640 0.004 0.000 0.242 184 D C -0.858 175.277 176.300 -0.276 0.000 1.059 184 D CA -0.281 53.625 54.000 -0.157 0.000 0.830 184 D CB 1.762 42.458 40.800 -0.172 0.000 1.161 184 D HN 0.395 nan 8.370 nan 0.000 0.494 185 A N 1.923 124.496 122.820 -0.411 0.000 2.475 185 A HA 0.895 5.217 4.320 0.004 0.000 0.281 185 A C -1.452 175.634 177.584 -0.830 0.000 1.263 185 A CA -0.595 51.168 52.037 -0.457 0.000 0.776 185 A CB 1.299 20.169 19.000 -0.215 0.000 1.347 185 A HN 0.447 nan 8.150 nan 0.000 0.443 186 F N -1.520 118.423 119.950 -0.011 0.000 2.643 186 F HA 0.586 5.115 4.527 0.004 0.000 0.314 186 F C -0.703 175.108 175.800 0.018 0.000 1.096 186 F CA -0.852 57.163 58.000 0.025 0.000 0.953 186 F CB 1.270 40.295 39.000 0.041 0.000 1.345 186 F HN 0.257 nan 8.300 nan 0.000 0.468 187 L N 1.942 123.320 121.223 0.260 0.000 2.326 187 L HA 0.631 4.973 4.340 0.004 0.000 0.278 187 L C 0.293 177.342 176.870 0.298 0.000 1.092 187 L CA -0.732 54.205 54.840 0.162 0.000 0.810 187 L CB 0.687 42.740 42.059 -0.010 0.000 1.153 187 L HN 0.738 nan 8.230 nan 0.000 0.439 188 A N 3.472 126.458 122.820 0.276 0.000 2.440 188 A HA 0.377 4.700 4.320 0.004 0.000 0.251 188 A C 0.656 178.394 177.584 0.257 0.000 1.089 188 A CA -0.255 51.924 52.037 0.237 0.000 0.779 188 A CB 0.099 19.202 19.000 0.172 0.000 1.022 188 A HN 0.835 nan 8.150 nan 0.000 0.492 189 Q N 1.123 121.026 119.800 0.172 0.000 2.247 189 Q HA 0.370 4.713 4.340 0.004 0.000 0.211 189 Q C 0.066 176.100 176.000 0.056 0.000 0.861 189 Q CA 0.450 56.323 55.803 0.116 0.000 0.949 189 Q CB 0.433 29.232 28.738 0.102 0.000 1.115 189 Q HN 0.606 nan 8.270 nan 0.000 0.507 190 S N 0.435 116.176 115.700 0.070 0.000 2.606 190 S HA 0.292 4.765 4.470 0.004 0.000 0.290 190 S C -2.734 171.917 174.600 0.085 0.000 1.103 190 S CA -0.862 57.368 58.200 0.048 0.000 0.870 190 S CB 1.339 64.557 63.200 0.030 0.000 1.077 190 S HN -0.064 nan 8.310 nan 0.000 0.448 191 P HA 0.159 nan 4.420 nan 0.000 0.255 191 P C 1.458 178.829 177.300 0.118 0.000 1.248 191 P CA -0.080 63.100 63.100 0.133 0.000 0.807 191 P CB 0.212 31.948 31.700 0.060 0.000 1.150 192 Q N 0.624 120.428 119.800 0.007 0.000 2.066 192 Q HA -0.229 4.113 4.340 0.004 0.000 0.216 192 Q C 1.916 177.836 176.000 -0.132 0.000 1.035 192 Q CA 1.875 57.599 55.803 -0.131 0.000 0.897 192 Q CB -1.155 27.410 28.738 -0.289 0.000 1.010 192 Q HN 0.319 nan 8.270 nan 0.000 0.416 193 L N -1.397 119.738 121.223 -0.145 0.000 2.093 193 L HA -0.187 4.155 4.340 0.004 0.000 0.208 193 L C 2.396 179.257 176.870 -0.016 0.000 1.085 193 L CA 1.144 55.888 54.840 -0.161 0.000 0.755 193 L CB -0.617 41.228 42.059 -0.358 0.000 0.904 193 L HN 0.266 nan 8.230 nan 0.000 0.435 194 Y N 0.963 121.338 120.300 0.125 0.000 2.220 194 Y HA -0.216 4.336 4.550 0.004 0.000 0.291 194 Y C 2.744 178.670 175.900 0.043 0.000 1.129 194 Y CA 1.458 59.627 58.100 0.116 0.000 1.161 194 Y CB -0.217 38.302 38.460 0.098 0.000 0.997 194 Y HN 0.191 nan 8.280 nan 0.000 0.522 195 K N 0.235 120.722 120.400 0.145 0.000 2.148 195 K HA -0.187 4.136 4.320 0.004 0.000 0.204 195 K C 1.724 178.311 176.600 -0.022 0.000 1.050 195 K CA 1.614 57.925 56.287 0.039 0.000 0.942 195 K CB -0.357 32.146 32.500 0.006 0.000 0.724 195 K HN 0.378 nan 8.250 nan 0.000 0.446 196 Q N 0.856 120.661 119.800 0.010 0.000 2.083 196 Q HA -0.013 4.329 4.340 0.004 0.000 0.198 196 Q C 2.237 178.091 176.000 -0.245 0.000 0.969 196 Q CA 1.337 57.110 55.803 -0.050 0.000 0.838 196 Q CB -0.126 28.764 28.738 0.252 0.000 0.900 196 Q HN 0.372 nan 8.270 nan 0.000 0.436 197 I N 0.513 121.021 120.570 -0.102 0.000 2.248 197 I HA -0.287 3.885 4.170 0.004 0.000 0.248 197 I C 1.882 177.896 176.117 -0.171 0.000 1.107 197 I CA 0.839 62.044 61.300 -0.158 0.000 1.373 197 I CB -0.096 37.900 38.000 -0.006 0.000 1.055 197 I HN 0.303 nan 8.210 nan 0.000 0.418 198 M N -0.611 118.925 119.600 -0.107 0.000 2.630 198 M HA -0.071 4.411 4.480 0.004 0.000 0.254 198 M C 1.793 177.986 176.300 -0.179 0.000 1.092 198 M CA 1.059 56.298 55.300 -0.101 0.000 1.087 198 M CB -0.704 31.867 32.600 -0.047 0.000 1.453 198 M HN 0.235 nan 8.290 nan 0.000 0.509 199 M N -1.088 118.327 119.600 -0.308 0.000 2.595 199 M HA 0.099 4.581 4.480 0.004 0.000 0.248 199 M C 1.544 177.620 176.300 -0.374 0.000 1.119 199 M CA 0.555 55.613 55.300 -0.404 0.000 1.079 199 M CB -0.972 31.175 32.600 -0.754 0.000 1.472 199 M HN 0.222 nan 8.290 nan 0.000 0.501 200 A N -0.422 122.203 122.820 -0.326 0.000 2.387 200 A HA 0.150 4.473 4.320 0.004 0.000 0.234 200 A C 1.898 179.405 177.584 -0.129 0.000 1.253 200 A CA 0.711 52.601 52.037 -0.245 0.000 0.894 200 A CB -0.273 18.562 19.000 -0.274 0.000 0.963 200 A HN 0.466 nan 8.150 nan 0.000 0.508 201 S N -2.648 112.985 115.700 -0.111 0.000 2.502 201 S HA 0.415 4.888 4.470 0.004 0.000 0.215 201 S C 1.417 175.992 174.600 -0.042 0.000 1.009 201 S CA 1.071 59.234 58.200 -0.062 0.000 0.908 201 S CB 0.156 63.324 63.200 -0.052 0.000 0.801 201 S HN 1.699 nan 8.310 nan 0.000 0.505 202 G N 1.247 110.022 108.800 -0.042 0.000 2.176 202 G HA2 -0.223 3.739 3.960 0.004 0.000 0.232 202 G HA3 -0.223 3.739 3.960 0.004 0.000 0.232 202 G C 0.601 175.486 174.900 -0.025 0.000 0.986 202 G CA 0.250 45.348 45.100 -0.004 0.000 0.643 202 G HN 0.459 nan 8.290 nan 0.000 0.522 203 L N -0.218 120.974 121.223 -0.052 0.000 2.191 203 L HA 0.028 4.371 4.340 0.004 0.000 0.212 203 L C 2.094 178.907 176.870 -0.095 0.000 1.103 203 L CA 1.765 56.565 54.840 -0.066 0.000 0.769 203 L CB -0.313 41.705 42.059 -0.068 0.000 0.908 203 L HN 0.372 nan 8.230 nan 0.000 0.438 204 D N -0.617 119.732 120.400 -0.085 0.000 4.365 204 D HA -0.255 4.387 4.640 0.004 0.000 0.211 204 D C 0.471 176.648 176.300 -0.205 0.000 1.059 204 D CA 2.099 56.045 54.000 -0.089 0.000 2.239 204 D CB -0.575 40.198 40.800 -0.045 0.000 1.164 204 D HN 0.370 nan 8.370 nan 0.000 0.406 205 R N 0.888 121.169 120.500 -0.364 0.000 2.272 205 R HA 0.593 4.936 4.340 0.004 0.000 0.323 205 R C 0.062 176.107 176.300 -0.424 0.000 1.002 205 R CA -0.598 55.040 56.100 -0.770 0.000 0.900 205 R CB 1.853 31.203 30.300 -1.585 0.000 1.151 205 R HN 0.267 nan 8.270 nan 0.000 0.507 206 V N 0.727 120.612 119.914 -0.049 0.000 3.046 206 V HA 0.847 4.969 4.120 0.004 0.000 0.316 206 V C -1.086 175.152 176.094 0.239 0.000 1.104 206 V CA -1.019 61.339 62.300 0.097 0.000 1.006 206 V CB 1.807 33.606 31.823 -0.041 0.000 1.058 206 V HN 0.797 nan 8.190 nan 0.000 0.440 207 Y N -0.468 119.744 120.300 -0.146 0.000 2.624 207 Y HA 0.863 5.415 4.550 0.004 0.000 0.334 207 Y C -1.123 174.577 175.900 -0.334 0.000 1.155 207 Y CA -0.706 57.146 58.100 -0.413 0.000 1.046 207 Y CB 1.590 39.344 38.460 -1.177 0.000 1.316 207 Y HN 1.014 nan 8.280 nan 0.000 0.457 208 E N 3.091 123.142 120.200 -0.248 0.000 2.335 208 E HA 0.598 4.950 4.350 0.004 0.000 0.280 208 E C -2.128 174.484 176.600 0.020 0.000 0.918 208 E CA -0.820 55.422 56.400 -0.264 0.000 0.765 208 E CB 2.090 31.657 29.700 -0.221 0.000 1.218 208 E HN 0.786 nan 8.360 nan 0.000 0.425 209 I N 3.308 123.946 120.570 0.113 0.000 2.420 209 I HA 0.704 4.876 4.170 0.004 0.000 0.282 209 I C -0.461 175.865 176.117 0.349 0.000 1.019 209 I CA -0.460 61.034 61.300 0.322 0.000 1.130 209 I CB 1.409 39.700 38.000 0.485 0.000 1.262 209 I HN 0.596 nan 8.210 nan 0.000 0.454 210 A N 8.312 131.221 122.820 0.148 0.000 2.602 210 A HA 0.898 5.220 4.320 0.004 0.000 0.290 210 A C -3.002 174.179 177.584 -0.672 0.000 1.114 210 A CA -1.284 50.608 52.037 -0.242 0.000 0.683 210 A CB 2.003 20.924 19.000 -0.132 0.000 1.281 210 A HN 0.357 nan 8.150 nan 0.000 0.416 211 P HA 0.549 nan 4.420 nan 0.000 0.284 211 P C -0.809 175.975 177.300 -0.860 0.000 1.253 211 P CA 0.052 62.434 63.100 -1.197 0.000 0.800 211 P CB 0.832 31.791 31.700 -1.235 0.000 0.961 212 I N -0.838 119.224 120.570 -0.845 0.000 2.740 212 I HA 0.639 4.811 4.170 0.004 0.000 0.303 212 I C -1.107 174.506 176.117 -0.840 0.000 1.044 212 I CA -1.420 59.517 61.300 -0.605 0.000 1.064 212 I CB 1.833 39.701 38.000 -0.220 0.000 1.249 212 I HN 0.029 nan 8.210 nan 0.000 0.433 213 F N 2.757 122.761 119.950 0.089 0.000 2.518 213 F HA 0.676 5.206 4.527 0.004 0.000 0.323 213 F C 0.002 175.968 175.800 0.278 0.000 1.129 213 F CA -0.557 57.572 58.000 0.216 0.000 0.920 213 F CB 1.885 41.029 39.000 0.240 0.000 1.160 213 F HN 0.432 nan 8.300 nan 0.000 0.440 214 R N 1.600 122.354 120.500 0.424 0.000 2.502 214 R HA 0.728 5.070 4.340 0.004 0.000 0.300 214 R C -0.841 175.507 176.300 0.081 0.000 0.984 214 R CA -0.716 55.494 56.100 0.182 0.000 0.882 214 R CB 1.749 32.103 30.300 0.091 0.000 1.180 214 R HN 0.794 nan 8.270 nan 0.000 0.444 215 A N 5.047 127.631 122.820 -0.394 0.000 3.168 215 A HA 0.127 4.449 4.320 0.004 0.000 0.260 215 A C -0.024 177.423 177.584 -0.229 0.000 1.598 215 A CA -0.503 51.124 52.037 -0.682 0.000 1.285 215 A CB -0.284 17.893 19.000 -1.371 0.000 1.149 215 A HN 0.721 nan 8.150 nan 0.000 0.630 216 E N 0.837 121.010 120.200 -0.046 0.000 2.344 216 E HA 0.084 4.436 4.350 0.004 0.000 0.270 216 E C -0.472 176.154 176.600 0.044 0.000 1.021 216 E CA -0.434 55.982 56.400 0.028 0.000 0.887 216 E CB 0.988 30.743 29.700 0.092 0.000 0.997 216 E HN 0.428 nan 8.360 nan 0.000 0.429 217 E N 1.804 122.045 120.200 0.068 0.000 2.427 217 E HA -0.037 4.315 4.350 0.004 0.000 0.196 217 E C -0.183 176.298 176.600 -0.199 0.000 1.028 217 E CA 0.801 57.188 56.400 -0.022 0.000 0.864 217 E CB -0.039 29.668 29.700 0.011 0.000 0.813 217 E HN 0.489 nan 8.360 nan 0.000 0.514 218 H N -0.349 118.751 119.070 0.050 0.000 2.637 218 H HA 0.319 4.877 4.556 0.004 0.000 0.363 218 H C -0.328 175.045 175.328 0.075 0.000 1.131 218 H CA -0.612 55.470 56.048 0.057 0.000 1.183 218 H CB 0.948 30.739 29.762 0.049 0.000 1.637 218 H HN -0.093 nan 8.280 nan 0.000 0.531 219 N N 0.868 119.656 118.700 0.146 0.000 2.529 219 N HA 0.353 5.095 4.740 0.004 0.000 0.278 219 N C -0.360 175.201 175.510 0.085 0.000 1.146 219 N CA -0.101 53.012 53.050 0.105 0.000 0.980 219 N CB 1.028 39.555 38.487 0.068 0.000 1.124 219 N HN 0.678 nan 8.380 nan 0.000 0.458 220 T N -2.808 111.764 114.554 0.029 0.000 2.864 220 T HA 0.214 4.566 4.350 0.004 0.000 0.299 220 T C 0.888 175.524 174.700 -0.106 0.000 1.166 220 T CA -0.816 61.246 62.100 -0.065 0.000 1.007 220 T CB 1.348 70.097 68.868 -0.199 0.000 1.219 220 T HN 0.482 nan 8.240 nan 0.000 0.506 221 T N -0.950 113.534 114.554 -0.117 0.000 3.118 221 T HA 0.143 4.496 4.350 0.004 0.000 0.260 221 T C 1.490 176.106 174.700 -0.139 0.000 1.139 221 T CA 0.185 62.228 62.100 -0.096 0.000 1.085 221 T CB -0.226 68.599 68.868 -0.073 0.000 0.934 221 T HN 0.662 nan 8.240 nan 0.000 0.518 222 R N 0.322 120.652 120.500 -0.283 0.000 2.225 222 R HA 0.217 4.560 4.340 0.004 0.000 0.194 222 R C 0.417 176.569 176.300 -0.246 0.000 0.957 222 R CA 0.356 56.266 56.100 -0.315 0.000 1.042 222 R CB 0.282 30.346 30.300 -0.394 0.000 1.004 222 R HN 0.621 nan 8.270 nan 0.000 0.509 223 H N -0.957 118.144 119.070 0.052 0.000 2.949 223 H HA 0.471 5.030 4.556 0.004 0.000 0.356 223 H C -0.712 174.665 175.328 0.081 0.000 1.212 223 H CA -0.867 55.221 56.048 0.066 0.000 1.136 223 H CB 1.592 31.392 29.762 0.064 0.000 1.869 223 H HN -0.129 nan 8.280 nan 0.000 0.556 224 L N 0.362 121.728 121.223 0.238 0.000 2.303 224 L HA 0.283 4.626 4.340 0.004 0.000 0.256 224 L C 0.747 177.742 176.870 0.208 0.000 1.034 224 L CA -0.922 54.034 54.840 0.194 0.000 0.832 224 L CB 1.815 43.976 42.059 0.171 0.000 1.403 224 L HN 0.463 nan 8.230 nan 0.000 0.419 225 N N 0.146 118.985 118.700 0.232 0.000 2.494 225 N HA -0.021 4.721 4.740 0.004 0.000 0.182 225 N C -0.320 175.388 175.510 0.331 0.000 1.076 225 N CA 0.658 53.902 53.050 0.322 0.000 0.908 225 N CB 0.327 39.067 38.487 0.423 0.000 0.967 225 N HN 0.466 nan 8.380 nan 0.000 0.449 226 E N -0.319 120.008 120.200 0.212 0.000 2.263 226 E HA 0.640 4.993 4.350 0.004 0.000 0.268 226 E C -1.632 175.004 176.600 0.061 0.000 0.884 226 E CA -0.647 55.806 56.400 0.089 0.000 0.766 226 E CB 1.798 31.606 29.700 0.180 0.000 1.196 226 E HN 0.065 nan 8.360 nan 0.000 0.416 227 A N 3.452 126.223 122.820 -0.082 0.000 2.593 227 A HA 0.653 4.975 4.320 0.004 0.000 0.290 227 A C -2.167 175.387 177.584 -0.049 0.000 1.126 227 A CA -0.771 51.307 52.037 0.068 0.000 0.695 227 A CB 0.913 19.970 19.000 0.094 0.000 1.290 227 A HN 0.584 nan 8.150 nan 0.000 0.414 228 W N 0.873 122.225 121.300 0.086 0.000 2.361 228 W HA 0.643 5.305 4.660 0.004 0.000 0.314 228 W C 0.553 177.143 176.519 0.118 0.000 1.041 228 W CA 0.069 57.499 57.345 0.141 0.000 1.241 228 W CB 2.071 31.729 29.460 0.331 0.000 1.279 228 W HN 0.656 nan 8.180 nan 0.000 0.436 229 S N 3.819 119.620 115.700 0.169 0.000 2.565 229 S HA 0.682 5.155 4.470 0.004 0.000 0.290 229 S C -0.625 174.085 174.600 0.183 0.000 1.150 229 S CA -0.549 57.738 58.200 0.145 0.000 1.058 229 S CB 0.433 63.669 63.200 0.061 0.000 1.032 229 S HN 0.349 nan 8.310 nan 0.000 0.510 230 I N 3.794 124.484 120.570 0.200 0.000 2.412 230 I HA 0.308 4.481 4.170 0.004 0.000 0.279 230 I C -0.825 175.447 176.117 0.259 0.000 1.063 230 I CA -0.465 60.986 61.300 0.251 0.000 1.193 230 I CB 1.031 39.207 38.000 0.293 0.000 1.370 230 I HN 0.566 nan 8.210 nan 0.000 0.479 231 D N 3.456 123.922 120.400 0.111 0.000 2.229 231 D HA 0.589 5.232 4.640 0.004 0.000 0.249 231 D C -0.381 175.812 176.300 -0.178 0.000 1.027 231 D CA 0.011 53.993 54.000 -0.029 0.000 0.923 231 D CB 1.681 42.465 40.800 -0.028 0.000 1.174 231 D HN 0.300 nan 8.370 nan 0.000 0.443 232 S N 0.615 116.063 115.700 -0.420 0.000 2.537 232 S HA 0.557 5.029 4.470 0.004 0.000 0.270 232 S C -1.885 172.573 174.600 -0.236 0.000 1.142 232 S CA -0.683 57.300 58.200 -0.363 0.000 0.870 232 S CB 1.521 64.412 63.200 -0.516 0.000 1.112 232 S HN 0.370 nan 8.310 nan 0.000 0.466 233 E N 2.318 122.517 120.200 -0.002 0.000 2.304 233 E HA 0.593 4.945 4.350 0.004 0.000 0.277 233 E C -1.187 175.464 176.600 0.086 0.000 0.898 233 E CA -0.451 55.972 56.400 0.039 0.000 0.764 233 E CB 1.517 31.220 29.700 0.005 0.000 1.216 233 E HN 0.731 nan 8.360 nan 0.000 0.419 234 M N 2.272 121.923 119.600 0.085 0.000 2.263 234 M HA 0.888 5.370 4.480 0.004 0.000 0.295 234 M C -0.935 175.379 176.300 0.022 0.000 1.028 234 M CA -1.072 54.233 55.300 0.007 0.000 0.921 234 M CB 1.865 34.485 32.600 0.034 0.000 1.601 234 M HN 0.452 nan 8.290 nan 0.000 0.440 235 A N 2.291 125.093 122.820 -0.030 0.000 2.252 235 A HA 0.856 5.178 4.320 0.004 0.000 0.305 235 A C -0.138 177.461 177.584 0.026 0.000 1.097 235 A CA -0.426 51.563 52.037 -0.080 0.000 0.849 235 A CB -0.007 18.858 19.000 -0.226 0.000 1.142 235 A HN 1.079 nan 8.150 nan 0.000 0.499 236 F N -2.251 117.662 119.950 -0.062 0.000 3.074 236 F HA -0.203 4.327 4.527 0.005 0.000 0.289 236 F C 0.563 176.334 175.800 -0.048 0.000 0.863 236 F CA 0.777 58.736 58.000 -0.068 0.000 1.121 236 F CB -2.022 36.936 39.000 -0.070 0.000 1.169 236 F HN 0.629 nan 8.300 nan 0.000 0.570 237 I N -2.491 118.101 120.570 0.038 0.000 2.934 237 I HA 0.441 4.614 4.170 0.004 0.000 0.315 237 I C 1.109 177.235 176.117 0.015 0.000 0.997 237 I CA -0.586 60.740 61.300 0.043 0.000 1.184 237 I CB 1.200 39.228 38.000 0.047 0.000 1.400 237 I HN 0.084 nan 8.210 nan 0.000 0.549 238 E N 0.612 120.830 120.200 0.030 0.000 2.413 238 E HA 0.116 4.468 4.350 0.004 0.000 0.203 238 E C -1.058 175.555 176.600 0.023 0.000 0.957 238 E CA 0.167 56.581 56.400 0.025 0.000 0.950 238 E CB 0.491 30.213 29.700 0.037 0.000 0.957 238 E HN 0.897 nan 8.360 nan 0.000 0.497 239 D N -1.280 119.138 120.400 0.030 0.000 2.694 239 D HA -0.078 4.564 4.640 0.004 0.000 0.260 239 D C 0.564 176.899 176.300 0.057 0.000 1.250 239 D CA -0.651 53.369 54.000 0.034 0.000 0.763 239 D CB 0.346 41.176 40.800 0.050 0.000 1.311 239 D HN -0.143 nan 8.370 nan 0.000 0.420 240 E N 0.299 120.549 120.200 0.084 0.000 2.209 240 E HA -0.263 4.090 4.350 0.004 0.000 0.196 240 E C 0.825 177.437 176.600 0.020 0.000 0.993 240 E CA 1.112 57.607 56.400 0.158 0.000 0.819 240 E CB -0.180 29.695 29.700 0.293 0.000 0.745 240 E HN 0.535 nan 8.360 nan 0.000 0.477 241 E N 1.205 121.388 120.200 -0.028 0.000 2.209 241 E HA -0.159 4.193 4.350 0.004 0.000 0.196 241 E C 1.885 178.413 176.600 -0.121 0.000 0.993 241 E CA 0.882 57.193 56.400 -0.149 0.000 0.819 241 E CB 0.006 29.656 29.700 -0.084 0.000 0.745 241 E HN 0.547 nan 8.360 nan 0.000 0.477 242 E N 0.095 120.286 120.200 -0.014 0.000 2.072 242 E HA -0.110 4.242 4.350 0.004 0.000 0.191 242 E C 2.238 178.899 176.600 0.102 0.000 0.985 242 E CA 1.029 57.456 56.400 0.045 0.000 0.801 242 E CB 0.018 29.761 29.700 0.072 0.000 0.750 242 E HN 0.118 nan 8.360 nan 0.000 0.452 243 V N 1.572 121.557 119.914 0.119 0.000 2.379 243 V HA -0.234 3.888 4.120 0.004 0.000 0.245 243 V C 2.370 178.517 176.094 0.089 0.000 1.044 243 V CA 1.508 63.966 62.300 0.264 0.000 1.036 243 V CB -0.466 31.619 31.823 0.436 0.000 0.664 243 V HN 0.256 nan 8.190 nan 0.000 0.453 244 M N -0.194 119.172 119.600 -0.390 0.000 2.117 244 M HA -0.160 4.323 4.480 0.004 0.000 0.262 244 M C 2.533 178.588 176.300 -0.408 0.000 1.065 244 M CA 1.998 56.786 55.300 -0.854 0.000 1.114 244 M CB -0.570 31.168 32.600 -1.437 0.000 1.361 244 M HN 0.415 nan 8.290 nan 0.000 0.408 245 S N 0.344 115.899 115.700 -0.242 0.000 2.356 245 S HA -0.160 4.313 4.470 0.004 0.000 0.223 245 S C 1.739 176.322 174.600 -0.028 0.000 1.032 245 S CA 1.185 59.305 58.200 -0.132 0.000 1.005 245 S CB -0.332 62.830 63.200 -0.064 0.000 0.867 245 S HN 0.446 nan 8.310 nan 0.000 0.449 246 F N 2.037 121.978 119.950 -0.014 0.000 2.069 246 F HA -0.036 4.493 4.527 0.003 0.000 0.298 246 F C 2.067 177.863 175.800 -0.006 0.000 1.113 246 F CA 1.668 59.722 58.000 0.091 0.000 1.214 246 F CB -0.526 38.602 39.000 0.214 0.000 0.978 246 F HN 0.210 nan 8.300 nan 0.000 0.474 247 L N 0.322 121.546 121.223 0.002 0.000 2.012 247 L HA -0.277 4.065 4.340 0.004 0.000 0.210 247 L C 2.473 179.128 176.870 -0.358 0.000 1.073 247 L CA 2.299 56.937 54.840 -0.337 0.000 0.748 247 L CB -0.704 41.183 42.059 -0.286 0.000 0.891 247 L HN 0.358 nan 8.230 nan 0.000 0.431 248 E N -0.125 119.950 120.200 -0.207 0.000 2.070 248 E HA -0.283 4.070 4.350 0.004 0.000 0.197 248 E C 2.229 178.505 176.600 -0.540 0.000 1.004 248 E CA 1.549 57.729 56.400 -0.367 0.000 0.805 248 E CB 0.015 29.498 29.700 -0.362 0.000 0.744 248 E HN 0.478 nan 8.360 nan 0.000 0.451 249 R N -0.060 120.127 120.500 -0.522 0.000 2.115 249 R HA -0.085 4.257 4.340 0.004 0.000 0.226 249 R C 2.587 178.208 176.300 -1.130 0.000 1.100 249 R CA 0.822 56.558 56.100 -0.606 0.000 0.980 249 R CB -0.362 29.748 30.300 -0.316 0.000 0.875 249 R HN 0.223 nan 8.270 nan 0.000 0.445 250 L N 0.941 121.363 121.223 -1.335 0.000 1.994 250 L HA -0.162 4.180 4.340 0.004 0.000 0.208 250 L C 2.130 178.536 176.870 -0.772 0.000 1.071 250 L CA 1.618 55.569 54.840 -1.481 0.000 0.745 250 L CB -0.357 41.105 42.059 -0.994 0.000 0.892 250 L HN -0.125 nan 8.230 nan 0.000 0.431 251 V N 0.273 119.880 119.914 -0.512 0.000 2.332 251 V HA -0.317 3.806 4.120 0.004 0.000 0.248 251 V C 2.818 178.783 176.094 -0.215 0.000 1.055 251 V CA 1.742 63.870 62.300 -0.286 0.000 1.038 251 V CB -1.493 30.215 31.823 -0.192 0.000 0.651 251 V HN 0.635 nan 8.190 nan 0.000 0.450 252 A N -0.897 121.782 122.820 -0.235 0.000 1.933 252 A HA -0.293 4.029 4.320 0.004 0.000 0.218 252 A C 2.266 179.756 177.584 -0.157 0.000 1.175 252 A CA 1.980 53.929 52.037 -0.147 0.000 0.628 252 A CB -0.875 18.012 19.000 -0.189 0.000 0.814 252 A HN 0.713 nan 8.150 nan 0.000 0.444 253 H N 0.001 118.843 119.070 -0.381 0.000 2.353 253 H HA -0.046 4.512 4.556 0.003 0.000 0.300 253 H C 2.238 177.490 175.328 -0.127 0.000 1.090 253 H CA 1.704 57.577 56.048 -0.291 0.000 1.327 253 H CB -0.144 29.296 29.762 -0.537 0.000 1.383 253 H HN 0.410 nan 8.280 nan 0.000 0.508 254 A N 1.058 123.828 122.820 -0.084 0.000 1.930 254 A HA -0.046 4.277 4.320 0.004 0.000 0.217 254 A C 2.743 180.347 177.584 0.033 0.000 1.175 254 A CA 1.058 53.092 52.037 -0.004 0.000 0.627 254 A CB -0.597 18.390 19.000 -0.021 0.000 0.815 254 A HN 0.431 nan 8.150 nan 0.000 0.443 255 I N -0.300 120.266 120.570 -0.007 0.000 2.252 255 I HA -0.255 3.917 4.170 0.004 0.000 0.245 255 I C 2.103 178.230 176.117 0.017 0.000 1.102 255 I CA 1.605 62.924 61.300 0.031 0.000 1.385 255 I CB -0.476 37.537 38.000 0.022 0.000 1.064 255 I HN 0.398 nan 8.210 nan 0.000 0.414 256 N N -0.400 118.282 118.700 -0.030 0.000 2.331 256 N HA -0.207 4.535 4.740 0.004 0.000 0.180 256 N C 1.811 177.301 175.510 -0.034 0.000 1.019 256 N CA 0.569 53.592 53.050 -0.045 0.000 0.881 256 N CB -0.071 38.374 38.487 -0.070 0.000 0.972 256 N HN 0.295 nan 8.380 nan 0.000 0.435 257 Y N 1.065 121.277 120.300 -0.148 0.000 2.242 257 Y HA -0.098 4.454 4.550 0.003 0.000 0.291 257 Y C 1.963 177.895 175.900 0.053 0.000 1.137 257 Y CA 0.948 59.017 58.100 -0.053 0.000 1.181 257 Y CB -0.285 38.113 38.460 -0.103 0.000 0.989 257 Y HN -0.172 nan 8.280 nan 0.000 0.527 258 V N 0.729 120.666 119.914 0.038 0.000 2.427 258 V HA -0.275 3.847 4.120 0.004 0.000 0.248 258 V C 2.305 178.364 176.094 -0.059 0.000 1.051 258 V CA 2.160 64.457 62.300 -0.006 0.000 1.048 258 V CB -0.518 31.347 31.823 0.070 0.000 0.666 258 V HN 0.337 nan 8.190 nan 0.000 0.456 259 R N -0.037 120.431 120.500 -0.053 0.000 2.075 259 R HA -0.152 4.191 4.340 0.004 0.000 0.232 259 R C 2.271 178.489 176.300 -0.137 0.000 1.126 259 R CA 1.680 57.738 56.100 -0.069 0.000 0.963 259 R CB -0.259 30.008 30.300 -0.054 0.000 0.858 259 R HN 0.643 nan 8.270 nan 0.000 0.435 260 E N -0.443 119.625 120.200 -0.219 0.000 2.006 260 E HA -0.162 4.191 4.350 0.004 0.000 0.192 260 E C 1.898 178.213 176.600 -0.475 0.000 0.993 260 E CA 1.368 57.546 56.400 -0.369 0.000 0.808 260 E CB -0.142 29.243 29.700 -0.526 0.000 0.764 260 E HN 0.520 nan 8.360 nan 0.000 0.449 261 H N 0.167 119.044 119.070 -0.322 0.000 2.372 261 H HA 0.090 4.648 4.556 0.003 0.000 0.301 261 H C 0.613 175.828 175.328 -0.188 0.000 1.065 261 H CA 0.979 56.845 56.048 -0.304 0.000 1.364 261 H CB 0.091 29.530 29.762 -0.538 0.000 1.406 261 H HN 0.032 nan 8.280 nan 0.000 0.521 262 N N 0.505 119.161 118.700 -0.073 0.000 2.558 262 N HA 0.221 4.963 4.740 0.004 0.000 0.281 262 N C 0.790 176.278 175.510 -0.035 0.000 1.219 262 N CA 0.163 53.191 53.050 -0.036 0.000 0.942 262 N CB 0.878 39.355 38.487 -0.016 0.000 1.241 262 N HN 0.301 nan 8.380 nan 0.000 0.511 263 A N 0.856 123.643 122.820 -0.055 0.000 1.933 263 A HA -0.194 4.128 4.320 0.004 0.000 0.218 263 A C 2.158 179.726 177.584 -0.027 0.000 1.175 263 A CA 1.218 53.227 52.037 -0.047 0.000 0.628 263 A CB -0.217 18.744 19.000 -0.065 0.000 0.814 263 A HN 0.344 nan 8.150 nan 0.000 0.444 264 K N -0.384 120.002 120.400 -0.024 0.000 2.026 264 K HA -0.200 4.123 4.320 0.004 0.000 0.208 264 K C 1.794 178.385 176.600 -0.015 0.000 1.048 264 K CA 1.743 58.020 56.287 -0.017 0.000 0.929 264 K CB -0.137 32.356 32.500 -0.012 0.000 0.713 264 K HN 0.336 nan 8.250 nan 0.000 0.439 265 E N 0.696 120.887 120.200 -0.015 0.000 2.110 265 E HA -0.149 4.204 4.350 0.004 0.000 0.193 265 E C 1.815 178.412 176.600 -0.004 0.000 0.988 265 E CA 0.749 57.139 56.400 -0.016 0.000 0.804 265 E CB -0.137 29.551 29.700 -0.020 0.000 0.745 265 E HN 0.165 nan 8.360 nan 0.000 0.458 266 L N 1.028 122.260 121.223 0.015 0.000 2.093 266 L HA -0.141 4.201 4.340 0.004 0.000 0.208 266 L C 1.930 178.830 176.870 0.050 0.000 1.085 266 L CA 1.715 56.591 54.840 0.061 0.000 0.755 266 L CB -0.973 41.126 42.059 0.066 0.000 0.904 266 L HN 0.145 nan 8.230 nan 0.000 0.435 267 D N -0.263 120.145 120.400 0.013 0.000 2.097 267 D HA -0.194 4.448 4.640 0.004 0.000 0.195 267 D C 2.323 178.624 176.300 0.001 0.000 0.989 267 D CA 1.261 55.261 54.000 0.001 0.000 0.827 267 D CB -0.061 40.732 40.800 -0.012 0.000 0.966 267 D HN 0.309 nan 8.370 nan 0.000 0.456 268 I N 0.133 120.698 120.570 -0.008 0.000 2.194 268 I HA -0.270 3.902 4.170 0.004 0.000 0.246 268 I C 2.209 178.319 176.117 -0.011 0.000 1.093 268 I CA 0.850 62.139 61.300 -0.018 0.000 1.355 268 I CB -0.145 37.837 38.000 -0.031 0.000 1.046 268 I HN 0.110 nan 8.210 nan 0.000 0.413 269 L N 0.381 121.606 121.223 0.002 0.000 2.552 269 L HA -0.032 4.311 4.340 0.004 0.000 0.227 269 L C 0.410 177.314 176.870 0.057 0.000 1.146 269 L CA 0.191 55.036 54.840 0.009 0.000 0.858 269 L CB -0.514 41.543 42.059 -0.004 0.000 0.969 269 L HN 0.369 nan 8.230 nan 0.000 0.451 270 N N -0.283 118.450 118.700 0.056 0.000 2.735 270 N HA -0.255 4.487 4.740 0.004 0.000 0.248 270 N C -0.553 175.025 175.510 0.114 0.000 1.083 270 N CA 0.917 53.999 53.050 0.053 0.000 0.703 270 N CB -1.329 37.176 38.487 0.029 0.000 1.005 270 N HN 0.209 nan 8.380 nan 0.000 0.550 271 F N 1.069 120.989 119.950 -0.050 0.000 2.482 271 F HA 0.344 4.874 4.527 0.004 0.000 0.331 271 F C -0.014 175.759 175.800 -0.046 0.000 1.115 271 F CA -0.901 57.068 58.000 -0.052 0.000 0.955 271 F CB 1.126 40.089 39.000 -0.062 0.000 1.136 271 F HN -0.113 nan 8.300 nan 0.000 0.452 272 E N 6.930 126.692 120.200 -0.730 0.000 2.063 272 E HA 0.196 4.549 4.350 0.004 0.000 0.265 272 E C -1.248 174.905 176.600 -0.745 0.000 0.919 272 E CA -0.897 55.191 56.400 -0.520 0.000 0.756 272 E CB 2.049 31.543 29.700 -0.342 0.000 1.120 272 E HN 0.467 nan 8.360 nan 0.000 0.414 273 L N 3.237 124.226 121.223 -0.391 0.000 2.281 273 L HA 0.149 4.491 4.340 0.004 0.000 0.285 273 L C -0.154 176.657 176.870 -0.098 0.000 1.074 273 L CA -0.199 54.547 54.840 -0.156 0.000 0.817 273 L CB 0.396 42.534 42.059 0.131 0.000 1.168 273 L HN 0.260 nan 8.230 nan 0.000 0.434 274 E N 3.087 123.244 120.200 -0.072 0.000 2.415 274 E HA 0.067 4.419 4.350 0.004 0.000 0.262 274 E C -0.412 176.181 176.600 -0.012 0.000 1.038 274 E CA 0.146 56.519 56.400 -0.045 0.000 0.921 274 E CB 0.300 29.985 29.700 -0.026 0.000 0.950 274 E HN 0.570 nan 8.360 nan 0.000 0.438 275 E N 3.141 123.328 120.200 -0.020 0.000 2.223 275 E HA 0.116 4.468 4.350 0.004 0.000 0.282 275 E C -2.173 174.433 176.600 0.010 0.000 1.046 275 E CA -2.200 54.194 56.400 -0.010 0.000 0.857 275 E CB 0.444 30.133 29.700 -0.018 0.000 1.055 275 E HN 0.148 nan 8.360 nan 0.000 0.409 276 P HA -0.039 nan 4.420 nan 0.000 0.264 276 P C -1.271 176.086 177.300 0.096 0.000 1.183 276 P CA 0.325 63.477 63.100 0.088 0.000 0.763 276 P CB 0.402 32.153 31.700 0.085 0.000 0.807 277 K N 3.188 123.689 120.400 0.170 0.000 2.478 277 K HA 0.349 4.671 4.320 0.004 0.000 0.236 277 K C -0.552 176.142 176.600 0.156 0.000 1.021 277 K CA -0.065 56.294 56.287 0.120 0.000 1.010 277 K CB 0.134 32.687 32.500 0.087 0.000 1.331 277 K HN 0.368 nan 8.250 nan 0.000 0.470 278 L N 4.294 125.522 121.223 0.008 0.000 2.350 278 L HA 0.516 4.858 4.340 0.004 0.000 0.275 278 L C -1.494 175.339 176.870 -0.062 0.000 1.099 278 L CA -1.867 52.893 54.840 -0.133 0.000 0.808 278 L CB 0.484 42.389 42.059 -0.258 0.000 1.149 278 L HN 0.450 nan 8.230 nan 0.000 0.442 279 P HA 0.320 nan 4.420 nan 0.000 0.286 279 P C -0.803 176.539 177.300 0.069 0.000 1.261 279 P CA -0.513 62.517 63.100 -0.117 0.000 0.821 279 P CB 0.769 32.413 31.700 -0.093 0.000 1.013 280 F N 2.537 122.513 119.950 0.042 0.000 2.563 280 F HA 0.118 4.648 4.527 0.005 0.000 0.363 280 F C -1.146 174.729 175.800 0.125 0.000 1.123 280 F CA -1.900 56.132 58.000 0.055 0.000 1.307 280 F CB 0.093 39.086 39.000 -0.012 0.000 1.115 280 F HN 0.171 nan 8.300 nan 0.000 0.592 281 P HA 0.099 nan 4.420 nan 0.000 0.269 281 P C -0.896 176.585 177.300 0.303 0.000 1.209 281 P CA -0.229 63.014 63.100 0.238 0.000 0.776 281 P CB 0.734 32.542 31.700 0.180 0.000 0.876 282 R N 1.470 122.079 120.500 0.181 0.000 2.346 282 R HA 0.523 4.865 4.340 0.004 0.000 0.311 282 R C -0.746 175.717 176.300 0.272 0.000 0.983 282 R CA -0.700 55.456 56.100 0.093 0.000 0.880 282 R CB 1.041 31.116 30.300 -0.375 0.000 1.100 282 R HN 0.213 nan 8.270 nan 0.000 0.453 283 V N 3.252 123.421 119.914 0.424 0.000 2.380 283 V HA 0.274 4.396 4.120 0.004 0.000 0.286 283 V C -0.083 176.263 176.094 0.420 0.000 1.015 283 V CA -0.873 61.652 62.300 0.375 0.000 0.834 283 V CB 1.417 33.420 31.823 0.300 0.000 1.009 283 V HN 0.979 nan 8.190 nan 0.000 0.428 284 S N 4.076 119.967 115.700 0.319 0.000 2.576 284 S HA 0.056 4.529 4.470 0.004 0.000 0.272 284 S C 1.037 175.637 174.600 0.001 0.000 1.352 284 S CA 0.235 58.438 58.200 0.005 0.000 1.021 284 S CB 0.361 63.478 63.200 -0.137 0.000 0.887 284 S HN 0.771 nan 8.310 nan 0.000 0.542 285 Y N 1.895 122.041 120.300 -0.256 0.000 2.207 285 Y HA -0.166 4.386 4.550 0.004 0.000 0.287 285 Y C 1.441 177.255 175.900 -0.143 0.000 1.156 285 Y CA 2.366 60.283 58.100 -0.304 0.000 1.182 285 Y CB -0.574 37.588 38.460 -0.497 0.000 0.979 285 Y HN 0.775 nan 8.280 nan 0.000 0.521 286 D N -0.114 120.318 120.400 0.053 0.000 2.144 286 D HA -0.142 4.501 4.640 0.004 0.000 0.200 286 D C 1.980 178.253 176.300 -0.045 0.000 0.978 286 D CA 1.010 55.054 54.000 0.074 0.000 0.833 286 D CB -0.145 40.790 40.800 0.225 0.000 0.961 286 D HN 0.063 nan 8.370 nan 0.000 0.470 287 K N 0.790 121.166 120.400 -0.040 0.000 2.097 287 K HA 0.090 4.412 4.320 0.004 0.000 0.205 287 K C 1.900 178.426 176.600 -0.124 0.000 1.050 287 K CA 0.908 57.163 56.287 -0.054 0.000 0.938 287 K CB -0.452 32.046 32.500 -0.004 0.000 0.718 287 K HN 0.114 nan 8.250 nan 0.000 0.442 288 A N 0.563 123.295 122.820 -0.146 0.000 1.933 288 A HA -0.129 4.193 4.320 0.004 0.000 0.218 288 A C 2.122 179.558 177.584 -0.248 0.000 1.175 288 A CA 1.120 53.046 52.037 -0.185 0.000 0.628 288 A CB -0.407 18.507 19.000 -0.143 0.000 0.814 288 A HN 0.212 nan 8.150 nan 0.000 0.444 289 L N -0.236 120.793 121.223 -0.323 0.000 2.156 289 L HA -0.091 4.251 4.340 0.004 0.000 0.208 289 L C 2.380 179.153 176.870 -0.162 0.000 1.095 289 L CA 2.107 56.772 54.840 -0.291 0.000 0.770 289 L CB -0.523 41.307 42.059 -0.381 0.000 0.914 289 L HN 0.652 nan 8.230 nan 0.000 0.439 290 E N -0.119 120.000 120.200 -0.135 0.000 2.046 290 E HA -0.202 4.150 4.350 0.004 0.000 0.190 290 E C 2.351 178.868 176.600 -0.138 0.000 0.982 290 E CA 1.174 57.515 56.400 -0.099 0.000 0.800 290 E CB -0.099 29.556 29.700 -0.075 0.000 0.756 290 E HN 0.463 nan 8.360 nan 0.000 0.449 291 I N 1.076 121.517 120.570 -0.215 0.000 2.163 291 I HA -0.311 3.861 4.170 0.004 0.000 0.243 291 I C 2.542 178.506 176.117 -0.254 0.000 1.085 291 I CA 1.010 62.106 61.300 -0.339 0.000 1.347 291 I CB -0.212 37.431 38.000 -0.596 0.000 1.044 291 I HN 0.243 nan 8.210 nan 0.000 0.408 292 L N 0.212 121.315 121.223 -0.201 0.000 2.046 292 L HA -0.140 4.202 4.340 0.004 0.000 0.208 292 L C 2.684 179.502 176.870 -0.087 0.000 1.077 292 L CA 1.572 56.334 54.840 -0.130 0.000 0.747 292 L CB -1.105 40.885 42.059 -0.115 0.000 0.896 292 L HN 0.326 nan 8.230 nan 0.000 0.432 293 G N -0.448 108.302 108.800 -0.084 0.000 2.440 293 G HA2 -0.279 3.684 3.960 0.004 0.000 0.218 293 G HA3 -0.279 3.684 3.960 0.004 0.000 0.218 293 G C 1.063 175.938 174.900 -0.041 0.000 1.154 293 G CA 0.931 46.001 45.100 -0.051 0.000 0.767 293 G HN 0.306 nan 8.290 nan 0.000 0.552 294 D N 0.109 120.478 120.400 -0.052 0.000 2.310 294 D HA 0.002 4.644 4.640 0.004 0.000 0.212 294 D C 2.176 178.465 176.300 -0.019 0.000 0.965 294 D CA 0.380 54.361 54.000 -0.032 0.000 0.879 294 D CB -0.009 40.770 40.800 -0.035 0.000 0.921 294 D HN 0.330 nan 8.370 nan 0.000 0.510 295 L N -1.185 120.021 121.223 -0.028 0.000 2.628 295 L HA 0.271 4.613 4.340 0.004 0.000 0.229 295 L C 1.469 178.335 176.870 -0.007 0.000 1.137 295 L CA 0.167 55.002 54.840 -0.008 0.000 0.909 295 L CB 0.178 42.232 42.059 -0.008 0.000 1.137 295 L HN 0.074 nan 8.230 nan 0.000 0.470 296 G N 0.003 108.795 108.800 -0.013 0.000 2.179 296 G HA2 -0.256 3.707 3.960 0.004 0.000 0.260 296 G HA3 -0.256 3.707 3.960 0.004 0.000 0.260 296 G C 0.363 175.258 174.900 -0.009 0.000 0.977 296 G CA -0.197 44.899 45.100 -0.008 0.000 0.641 296 G HN 0.131 nan 8.290 nan 0.000 0.533 297 K N 1.648 122.038 120.400 -0.017 0.000 2.257 297 K HA 0.314 4.637 4.320 0.004 0.000 0.270 297 K C -0.085 176.500 176.600 -0.024 0.000 1.098 297 K CA -0.218 56.058 56.287 -0.017 0.000 0.943 297 K CB 0.421 32.909 32.500 -0.021 0.000 1.316 297 K HN 0.406 nan 8.250 nan 0.000 0.447 298 E N 4.547 124.739 120.200 -0.013 0.000 2.089 298 E HA 0.195 4.547 4.350 0.004 0.000 0.284 298 E C -0.049 176.549 176.600 -0.004 0.000 1.023 298 E CA -0.480 55.915 56.400 -0.009 0.000 0.819 298 E CB 1.154 30.855 29.700 0.002 0.000 1.076 298 E HN 0.343 nan 8.360 nan 0.000 0.396 299 I N 5.201 125.761 120.570 -0.017 0.000 2.354 299 I HA 0.260 4.433 4.170 0.004 0.000 0.286 299 I C -2.175 173.956 176.117 0.025 0.000 1.007 299 I CA -2.548 58.747 61.300 -0.009 0.000 1.167 299 I CB 0.932 38.900 38.000 -0.054 0.000 1.320 299 I HN 0.048 nan 8.210 nan 0.000 0.458 300 P HA -0.075 nan 4.420 nan 0.000 0.265 300 P C -0.459 176.949 177.300 0.181 0.000 1.193 300 P CA -0.025 63.146 63.100 0.118 0.000 0.765 300 P CB 0.379 32.139 31.700 0.100 0.000 0.823 301 W N 3.399 124.752 121.300 0.088 0.000 2.489 301 W HA 0.318 4.980 4.660 0.004 0.000 0.327 301 W C 1.209 177.824 176.519 0.159 0.000 1.436 301 W CA 2.135 59.581 57.345 0.169 0.000 1.315 301 W CB -0.029 29.505 29.460 0.124 0.000 1.373 301 W HN 0.737 nan 8.180 nan 0.000 0.557 302 G N 3.115 111.851 108.800 -0.106 0.000 3.033 302 G HA2 -0.227 3.735 3.960 0.004 0.000 0.196 302 G HA3 -0.227 3.735 3.960 0.004 0.000 0.196 302 G C 0.034 174.875 174.900 -0.098 0.000 1.078 302 G CA -0.116 44.927 45.100 -0.096 0.000 0.805 302 G HN 0.552 nan 8.290 nan 0.000 0.472 303 E N 1.410 121.616 120.200 0.010 0.000 2.318 303 E HA 0.533 4.885 4.350 0.004 0.000 0.265 303 E C -1.154 175.492 176.600 0.076 0.000 1.069 303 E CA -0.727 55.686 56.400 0.022 0.000 0.893 303 E CB 1.640 31.362 29.700 0.036 0.000 1.076 303 E HN 0.175 nan 8.360 nan 0.000 0.414 304 D N 1.413 121.851 120.400 0.063 0.000 2.339 304 D HA 0.150 4.792 4.640 0.004 0.000 0.245 304 D C -0.021 176.363 176.300 0.139 0.000 1.115 304 D CA -0.406 53.678 54.000 0.141 0.000 0.917 304 D CB 0.846 41.678 40.800 0.052 0.000 1.192 304 D HN 0.367 nan 8.370 nan 0.000 0.428 305 I N 3.325 124.014 120.570 0.197 0.000 2.587 305 I HA -0.097 4.076 4.170 0.004 0.000 0.284 305 I C 1.243 177.416 176.117 0.094 0.000 1.134 305 I CA -0.298 61.071 61.300 0.114 0.000 1.410 305 I CB 0.326 38.402 38.000 0.126 0.000 1.392 305 I HN 0.374 nan 8.210 nan 0.000 0.545 306 D N 3.987 124.423 120.400 0.060 0.000 2.376 306 D HA 0.036 4.679 4.640 0.004 0.000 0.268 306 D C 0.955 177.290 176.300 0.059 0.000 1.252 306 D CA -0.373 53.658 54.000 0.052 0.000 1.041 306 D CB 0.249 41.070 40.800 0.035 0.000 1.109 306 D HN 0.414 nan 8.370 nan 0.000 0.552 307 T N -0.856 113.730 114.554 0.053 0.000 2.788 307 T HA -0.166 4.186 4.350 0.004 0.000 0.268 307 T C 1.585 176.313 174.700 0.046 0.000 1.044 307 T CA 1.705 63.838 62.100 0.055 0.000 1.139 307 T CB -0.263 68.635 68.868 0.049 0.000 0.867 307 T HN 0.563 nan 8.240 nan 0.000 0.454 308 E N 0.225 120.446 120.200 0.035 0.000 2.106 308 E HA -0.075 4.277 4.350 0.004 0.000 0.192 308 E C 2.413 179.033 176.600 0.033 0.000 0.984 308 E CA 1.023 57.440 56.400 0.028 0.000 0.806 308 E CB -0.364 29.347 29.700 0.019 0.000 0.750 308 E HN 0.499 nan 8.360 nan 0.000 0.458 309 G N 0.841 109.662 108.800 0.035 0.000 2.421 309 G HA2 -0.281 3.681 3.960 0.004 0.000 0.216 309 G HA3 -0.281 3.681 3.960 0.004 0.000 0.216 309 G C 1.322 176.261 174.900 0.064 0.000 1.171 309 G CA 0.819 45.940 45.100 0.033 0.000 0.775 309 G HN 0.297 nan 8.290 nan 0.000 0.543 310 E N -0.147 120.106 120.200 0.089 0.000 2.085 310 E HA -0.153 4.199 4.350 0.004 0.000 0.194 310 E C 2.525 179.199 176.600 0.124 0.000 0.994 310 E CA 0.733 57.211 56.400 0.129 0.000 0.801 310 E CB -0.121 29.649 29.700 0.116 0.000 0.743 310 E HN 0.352 nan 8.360 nan 0.000 0.453 311 R N 0.740 121.290 120.500 0.083 0.000 2.073 311 R HA -0.146 4.196 4.340 0.004 0.000 0.234 311 R C 2.404 178.744 176.300 0.067 0.000 1.134 311 R CA 1.115 57.255 56.100 0.066 0.000 0.952 311 R CB -0.184 30.142 30.300 0.043 0.000 0.850 311 R HN 0.145 nan 8.270 nan 0.000 0.433 312 L N 0.453 121.710 121.223 0.057 0.000 2.017 312 L HA -0.206 4.137 4.340 0.004 0.000 0.208 312 L C 2.467 179.380 176.870 0.072 0.000 1.073 312 L CA 1.210 56.081 54.840 0.053 0.000 0.745 312 L CB -0.379 41.697 42.059 0.029 0.000 0.894 312 L HN 0.275 nan 8.230 nan 0.000 0.432 313 L N -0.583 120.679 121.223 0.063 0.000 2.083 313 L HA -0.158 4.185 4.340 0.004 0.000 0.209 313 L C 2.635 179.522 176.870 0.029 0.000 1.083 313 L CA 1.342 56.205 54.840 0.037 0.000 0.752 313 L CB -1.047 41.062 42.059 0.082 0.000 0.899 313 L HN 0.335 nan 8.230 nan 0.000 0.433 314 G N -0.194 108.683 108.800 0.129 0.000 2.418 314 G HA2 -0.307 3.655 3.960 0.004 0.000 0.217 314 G HA3 -0.307 3.655 3.960 0.004 0.000 0.217 314 G C 1.668 176.603 174.900 0.059 0.000 1.158 314 G CA 0.938 46.129 45.100 0.151 0.000 0.771 314 G HN 0.305 nan 8.290 nan 0.000 0.545 315 K N -0.664 119.770 120.400 0.057 0.000 2.001 315 K HA -0.141 4.181 4.320 0.004 0.000 0.208 315 K C 2.196 178.799 176.600 0.005 0.000 1.048 315 K CA 1.177 57.481 56.287 0.028 0.000 0.932 315 K CB -0.461 32.060 32.500 0.036 0.000 0.715 315 K HN 0.310 nan 8.250 nan 0.000 0.437 316 Y N 1.067 121.323 120.300 -0.073 0.000 2.114 316 Y HA -0.305 4.247 4.550 0.004 0.000 0.282 316 Y C 2.111 177.935 175.900 -0.127 0.000 1.165 316 Y CA 2.070 60.114 58.100 -0.092 0.000 1.148 316 Y CB -0.066 38.333 38.460 -0.101 0.000 0.972 316 Y HN 0.109 nan 8.280 nan 0.000 0.504 317 M N -0.942 118.636 119.600 -0.038 0.000 2.213 317 M HA -0.194 4.288 4.480 0.004 0.000 0.263 317 M C 2.220 178.428 176.300 -0.153 0.000 1.062 317 M CA 1.563 56.764 55.300 -0.164 0.000 1.105 317 M CB -1.028 31.331 32.600 -0.401 0.000 1.385 317 M HN 0.528 nan 8.290 nan 0.000 0.417 318 M N 0.999 120.534 119.600 -0.109 0.000 2.156 318 M HA -0.131 4.352 4.480 0.004 0.000 0.264 318 M C 1.928 178.159 176.300 -0.115 0.000 1.067 318 M CA 1.693 56.945 55.300 -0.080 0.000 1.131 318 M CB -0.374 32.203 32.600 -0.039 0.000 1.368 318 M HN 0.319 nan 8.290 nan 0.000 0.416 319 E N -1.315 118.789 120.200 -0.161 0.000 2.112 319 E HA -0.106 4.246 4.350 0.004 0.000 0.190 319 E C 1.241 177.705 176.600 -0.226 0.000 0.979 319 E CA 1.224 57.519 56.400 -0.175 0.000 0.814 319 E CB -0.730 28.867 29.700 -0.172 0.000 0.762 319 E HN 0.677 nan 8.360 nan 0.000 0.460 320 N N 0.347 118.834 118.700 -0.355 0.000 2.412 320 N HA 0.004 4.747 4.740 0.004 0.000 0.184 320 N C 0.655 176.049 175.510 -0.193 0.000 1.101 320 N CA 0.336 53.178 53.050 -0.346 0.000 0.881 320 N CB 0.419 38.517 38.487 -0.650 0.000 0.969 320 N HN 0.191 nan 8.380 nan 0.000 0.459 321 E N -0.203 119.908 120.200 -0.149 0.000 2.703 321 E HA 0.012 4.364 4.350 0.004 0.000 0.214 321 E C -0.597 175.969 176.600 -0.058 0.000 0.944 321 E CA -0.103 56.250 56.400 -0.079 0.000 1.299 321 E CB 0.093 29.761 29.700 -0.053 0.000 1.189 321 E HN 0.225 nan 8.360 nan 0.000 0.597 322 N N 1.201 119.858 118.700 -0.072 0.000 2.725 322 N HA -0.221 4.522 4.740 0.004 0.000 0.251 322 N C -0.798 174.690 175.510 -0.037 0.000 1.031 322 N CA 0.403 53.422 53.050 -0.052 0.000 0.720 322 N CB -0.387 38.075 38.487 -0.043 0.000 0.930 322 N HN 0.194 nan 8.380 nan 0.000 0.543 323 A N 0.991 123.787 122.820 -0.040 0.000 2.328 323 A HA 0.456 4.778 4.320 0.004 0.000 0.318 323 A C -1.207 176.366 177.584 -0.018 0.000 1.347 323 A CA -1.181 50.838 52.037 -0.031 0.000 0.842 323 A CB 0.981 19.976 19.000 -0.009 0.000 1.148 323 A HN 0.315 nan 8.150 nan 0.000 0.499 324 P HA 0.048 nan 4.420 nan 0.000 0.229 324 P C -0.079 177.216 177.300 -0.008 0.000 1.160 324 P CA 0.671 63.797 63.100 0.044 0.000 0.777 324 P CB 0.289 32.054 31.700 0.108 0.000 0.814 325 L N 0.283 121.315 121.223 -0.318 0.000 2.385 325 L HA 0.484 4.827 4.340 0.004 0.000 0.273 325 L C -0.519 176.063 176.870 -0.480 0.000 0.990 325 L CA -1.217 53.221 54.840 -0.670 0.000 0.821 325 L CB 1.853 42.945 42.059 -1.611 0.000 1.279 325 L HN -0.012 nan 8.230 nan 0.000 0.412 326 Y N 0.910 120.958 120.300 -0.419 0.000 2.638 326 Y HA 0.715 5.267 4.550 0.004 0.000 0.335 326 Y C -1.764 174.026 175.900 -0.183 0.000 1.155 326 Y CA -1.536 56.457 58.100 -0.179 0.000 1.046 326 Y CB 1.157 39.602 38.460 -0.024 0.000 1.303 326 Y HN 0.225 nan 8.280 nan 0.000 0.460 327 F N 2.178 122.139 119.950 0.017 0.000 2.458 327 F HA 0.661 5.190 4.527 0.003 0.000 0.330 327 F C -0.511 175.373 175.800 0.141 0.000 1.082 327 F CA -0.818 57.173 58.000 -0.014 0.000 0.995 327 F CB 1.766 40.741 39.000 -0.041 0.000 1.170 327 F HN 0.350 nan 8.300 nan 0.000 0.478 328 L N 4.215 125.680 121.223 0.404 0.000 2.333 328 L HA 0.509 4.851 4.340 0.004 0.000 0.280 328 L C -0.919 176.265 176.870 0.523 0.000 1.004 328 L CA -0.766 54.311 54.840 0.396 0.000 0.820 328 L CB 1.292 43.528 42.059 0.294 0.000 1.247 328 L HN 0.727 nan 8.230 nan 0.000 0.416 329 Y N 0.509 120.872 120.300 0.106 0.000 2.728 329 Y HA 0.451 5.003 4.550 0.004 0.000 0.330 329 Y C -0.529 175.398 175.900 0.046 0.000 1.234 329 Y CA -1.332 56.877 58.100 0.181 0.000 1.070 329 Y CB 1.292 39.917 38.460 0.275 0.000 1.300 329 Y HN 0.507 nan 8.280 nan 0.000 0.467 330 Q N 0.261 120.052 119.800 -0.015 0.000 2.460 330 Q HA -0.236 4.107 4.340 0.004 0.000 0.311 330 Q C -1.568 174.381 176.000 -0.085 0.000 1.396 330 Q CA 0.543 56.294 55.803 -0.086 0.000 0.838 330 Q CB -1.758 26.713 28.738 -0.445 0.000 1.140 330 Q HN 0.585 nan 8.270 nan 0.000 0.415 331 Y N -0.176 120.092 120.300 -0.054 0.000 2.330 331 Y HA 0.203 4.755 4.550 0.004 0.000 0.341 331 Y C -1.628 174.038 175.900 -0.390 0.000 1.278 331 Y CA -1.804 56.099 58.100 -0.328 0.000 1.453 331 Y CB 0.347 38.665 38.460 -0.237 0.000 1.342 331 Y HN 0.089 nan 8.280 nan 0.000 0.590 332 P HA 0.064 nan 4.420 nan 0.000 0.271 332 P C 0.037 177.250 177.300 -0.145 0.000 1.216 332 P CA 0.314 63.187 63.100 -0.378 0.000 0.776 332 P CB 0.933 32.128 31.700 -0.841 0.000 0.881 333 S N 1.991 117.686 115.700 -0.009 0.000 2.400 333 S HA -0.198 4.274 4.470 0.004 0.000 0.232 333 S C 1.520 176.085 174.600 -0.059 0.000 1.025 333 S CA 1.408 59.596 58.200 -0.019 0.000 0.993 333 S CB -0.613 62.602 63.200 0.024 0.000 0.808 333 S HN 0.683 nan 8.310 nan 0.000 0.478 334 E N 1.227 121.401 120.200 -0.044 0.000 2.347 334 E HA 0.028 4.380 4.350 0.004 0.000 0.196 334 E C 1.608 178.151 176.600 -0.096 0.000 1.008 334 E CA 0.915 57.286 56.400 -0.049 0.000 0.852 334 E CB -0.170 29.528 29.700 -0.003 0.000 0.783 334 E HN 0.472 nan 8.360 nan 0.000 0.505 335 A N 0.637 123.367 122.820 -0.150 0.000 2.275 335 A HA 0.109 4.431 4.320 0.004 0.000 0.212 335 A C 0.555 178.010 177.584 -0.215 0.000 1.201 335 A CA -0.030 51.900 52.037 -0.179 0.000 0.843 335 A CB 0.201 19.062 19.000 -0.231 0.000 0.873 335 A HN -0.063 nan 8.150 nan 0.000 0.492 336 K N -0.051 120.222 120.400 -0.211 0.000 2.340 336 K HA 0.502 4.824 4.320 0.004 0.000 0.244 336 K C -3.124 173.290 176.600 -0.309 0.000 0.973 336 K CA -2.514 53.611 56.287 -0.270 0.000 0.828 336 K CB 0.888 33.237 32.500 -0.252 0.000 1.226 336 K HN -0.160 nan 8.250 nan 0.000 0.437 337 P HA -0.038 nan 4.420 nan 0.000 0.269 337 P C 0.632 177.481 177.300 -0.751 0.000 1.211 337 P CA 0.031 62.672 63.100 -0.766 0.000 0.781 337 P CB 0.145 30.997 31.700 -1.412 0.000 0.877 338 F N 0.633 120.232 119.950 -0.586 0.000 2.451 338 F HA -0.097 4.433 4.527 0.004 0.000 0.299 338 F C 1.340 176.943 175.800 -0.329 0.000 1.101 338 F CA 0.597 58.366 58.000 -0.386 0.000 1.436 338 F CB -1.659 37.157 39.000 -0.307 0.000 1.074 338 F HN 0.301 nan 8.300 nan 0.000 0.553 339 Y N -0.234 119.722 120.300 -0.574 0.000 2.461 339 Y HA 0.454 5.007 4.550 0.004 0.000 0.277 339 Y C 0.366 176.155 175.900 -0.186 0.000 1.182 339 Y CA -1.810 56.099 58.100 -0.318 0.000 1.276 339 Y CB -0.984 37.226 38.460 -0.417 0.000 1.087 339 Y HN -0.076 nan 8.280 nan 0.000 0.519 340 I N 3.069 123.482 120.570 -0.261 0.000 2.365 340 I HA 0.139 4.312 4.170 0.004 0.000 0.291 340 I C 0.277 176.340 176.117 -0.091 0.000 1.004 340 I CA -0.881 60.341 61.300 -0.130 0.000 1.311 340 I CB 1.238 39.126 38.000 -0.188 0.000 1.401 340 I HN 0.335 nan 8.210 nan 0.000 0.491 341 M N 6.850 126.412 119.600 -0.063 0.000 2.238 341 M HA 0.155 4.638 4.480 0.004 0.000 0.347 341 M C -0.196 176.045 176.300 -0.098 0.000 1.173 341 M CA 0.265 55.521 55.300 -0.073 0.000 1.147 341 M CB 0.503 33.063 32.600 -0.066 0.000 1.547 341 M HN 0.465 nan 8.290 nan 0.000 0.455 342 K N 3.096 123.450 120.400 -0.077 0.000 2.106 342 K HA 0.268 4.590 4.320 0.004 0.000 0.246 342 K C -1.460 175.091 176.600 -0.083 0.000 0.987 342 K CA -0.573 55.692 56.287 -0.037 0.000 0.904 342 K CB 0.857 33.367 32.500 0.016 0.000 1.071 342 K HN 0.528 nan 8.250 nan 0.000 0.453 343 Y N 2.030 122.346 120.300 0.027 0.000 2.531 343 Y HA -0.062 4.490 4.550 0.004 0.000 0.347 343 Y C 0.971 176.883 175.900 0.020 0.000 1.024 343 Y CA 0.180 58.298 58.100 0.030 0.000 1.306 343 Y CB 0.414 38.892 38.460 0.030 0.000 1.149 343 Y HN 0.631 nan 8.280 nan 0.000 0.527 344 D N 1.607 122.072 120.400 0.109 0.000 2.221 344 D HA -0.203 4.439 4.640 0.004 0.000 0.204 344 D C 1.109 177.461 176.300 0.086 0.000 0.982 344 D CA 1.314 55.358 54.000 0.072 0.000 0.857 344 D CB 0.151 40.977 40.800 0.044 0.000 0.934 344 D HN 0.598 nan 8.370 nan 0.000 0.475 345 N N 0.056 118.831 118.700 0.125 0.000 2.415 345 N HA -0.025 4.718 4.740 0.004 0.000 0.176 345 N C 0.546 176.096 175.510 0.068 0.000 1.042 345 N CA 0.401 53.502 53.050 0.086 0.000 0.902 345 N CB 0.694 39.230 38.487 0.082 0.000 0.986 345 N HN 0.130 nan 8.380 nan 0.000 0.447 346 K N 0.667 121.132 120.400 0.108 0.000 2.992 346 K HA 0.252 4.574 4.320 0.004 0.000 0.178 346 K C -2.264 174.407 176.600 0.119 0.000 1.122 346 K CA -1.483 54.842 56.287 0.063 0.000 0.926 346 K CB 1.575 34.066 32.500 -0.015 0.000 1.121 346 K HN -0.219 nan 8.250 nan 0.000 0.610 347 P HA -0.227 nan 4.420 nan 0.000 0.223 347 P C 0.811 178.165 177.300 0.090 0.000 1.140 347 P CA 1.086 64.237 63.100 0.085 0.000 0.783 347 P CB 0.245 31.972 31.700 0.046 0.000 0.759 348 E N 0.069 120.328 120.200 0.099 0.000 2.478 348 E HA -0.033 4.319 4.350 0.004 0.000 0.194 348 E C 0.827 177.560 176.600 0.221 0.000 1.045 348 E CA 0.228 56.714 56.400 0.144 0.000 0.868 348 E CB -0.454 29.312 29.700 0.110 0.000 0.885 348 E HN 0.347 nan 8.360 nan 0.000 0.505 349 I N -0.730 119.958 120.570 0.196 0.000 2.646 349 I HA 0.563 4.736 4.170 0.004 0.000 0.299 349 I C -0.177 176.111 176.117 0.285 0.000 1.036 349 I CA -1.251 60.172 61.300 0.205 0.000 1.074 349 I CB 2.081 40.168 38.000 0.146 0.000 1.258 349 I HN 0.021 nan 8.210 nan 0.000 0.430 350 C N 2.846 122.288 119.300 0.237 0.000 2.822 350 C HA 0.620 5.083 4.460 0.004 0.000 0.341 350 C C 0.653 175.769 174.990 0.210 0.000 1.301 350 C CA -1.007 58.115 59.018 0.174 0.000 1.706 350 C CB 1.770 29.536 27.740 0.043 0.000 2.178 350 C HN 0.940 nan 8.230 nan 0.000 0.481 351 R N 1.046 121.544 120.500 -0.003 0.000 4.609 351 R HA 0.493 4.835 4.340 0.004 0.000 0.235 351 R C 0.182 176.587 176.300 0.174 0.000 1.836 351 R CA 0.219 56.336 56.100 0.029 0.000 1.564 351 R CB -0.469 29.730 30.300 -0.169 0.000 1.382 351 R HN 0.808 nan 8.270 nan 0.000 0.776 352 A N 1.445 124.405 122.820 0.233 0.000 2.337 352 A HA 0.785 5.107 4.320 0.004 0.000 0.331 352 A C -0.527 177.328 177.584 0.452 0.000 1.137 352 A CA -0.741 51.397 52.037 0.168 0.000 0.807 352 A CB 0.796 19.799 19.000 0.004 0.000 1.250 352 A HN 0.430 nan 8.150 nan 0.000 0.468 353 F N -0.801 119.353 119.950 0.340 0.000 2.645 353 F HA 0.821 5.350 4.527 0.004 0.000 0.310 353 F C -1.508 174.529 175.800 0.395 0.000 1.102 353 F CA -1.112 57.168 58.000 0.466 0.000 0.952 353 F CB 1.573 40.786 39.000 0.354 0.000 1.326 353 F HN 0.350 nan 8.300 nan 0.000 0.456 354 D N 2.035 122.852 120.400 0.695 0.000 2.780 354 D HA 0.379 5.021 4.640 0.004 0.000 0.242 354 D C -1.423 175.082 176.300 0.342 0.000 1.135 354 D CA -0.268 53.971 54.000 0.399 0.000 0.859 354 D CB 2.775 43.741 40.800 0.278 0.000 1.530 354 D HN 0.733 nan 8.370 nan 0.000 0.493 355 L N 2.033 123.342 121.223 0.143 0.000 2.272 355 L HA 0.346 4.688 4.340 0.004 0.000 0.289 355 L C -0.613 176.103 176.870 -0.257 0.000 1.032 355 L CA -0.411 54.281 54.840 -0.247 0.000 0.810 355 L CB 0.811 42.698 42.059 -0.286 0.000 1.205 355 L HN 0.295 nan 8.230 nan 0.000 0.422 356 E N 5.216 125.139 120.200 -0.461 0.000 2.134 356 E HA 0.193 4.546 4.350 0.004 0.000 0.278 356 E C -1.451 175.029 176.600 -0.199 0.000 0.959 356 E CA -0.502 55.695 56.400 -0.338 0.000 0.783 356 E CB 2.195 31.537 29.700 -0.596 0.000 1.095 356 E HN 0.310 nan 8.360 nan 0.000 0.399 357 Y N 3.039 123.228 120.300 -0.184 0.000 2.334 357 Y HA 0.176 4.729 4.550 0.004 0.000 0.336 357 Y C 0.356 176.216 175.900 -0.065 0.000 0.960 357 Y CA -1.522 56.487 58.100 -0.152 0.000 1.164 357 Y CB 0.367 38.742 38.460 -0.143 0.000 1.155 357 Y HN 0.580 nan 8.280 nan 0.000 0.478 358 R N 3.584 124.223 120.500 0.231 0.000 3.333 358 R HA -0.218 4.124 4.340 0.004 0.000 0.256 358 R C 0.974 177.317 176.300 0.072 0.000 1.010 358 R CA 0.923 57.068 56.100 0.075 0.000 0.680 358 R CB -1.842 28.410 30.300 -0.080 0.000 1.102 358 R HN 1.172 nan 8.270 nan 0.000 0.440 359 G N -1.578 107.308 108.800 0.143 0.000 2.155 359 G HA2 -0.331 3.631 3.960 0.004 0.000 0.257 359 G HA3 -0.331 3.631 3.960 0.004 0.000 0.257 359 G C 0.113 175.071 174.900 0.097 0.000 0.983 359 G CA 0.241 45.428 45.100 0.145 0.000 0.676 359 G HN 0.343 nan 8.290 nan 0.000 0.528 360 V N 0.179 120.134 119.914 0.068 0.000 2.656 360 V HA 0.499 4.622 4.120 0.004 0.000 0.307 360 V C 0.334 176.457 176.094 0.049 0.000 1.051 360 V CA -1.211 61.121 62.300 0.054 0.000 0.893 360 V CB 2.062 33.902 31.823 0.028 0.000 0.999 360 V HN 0.334 nan 8.190 nan 0.000 0.426 361 E N 3.481 123.715 120.200 0.057 0.000 2.299 361 E HA 0.171 4.523 4.350 0.004 0.000 0.272 361 E C 0.457 177.092 176.600 0.059 0.000 1.043 361 E CA -0.049 56.378 56.400 0.044 0.000 0.895 361 E CB 0.957 30.691 29.700 0.057 0.000 1.011 361 E HN 0.758 nan 8.360 nan 0.000 0.432 362 I N 0.940 121.537 120.570 0.044 0.000 4.070 362 I HA 0.310 4.482 4.170 0.004 0.000 0.328 362 I C 0.438 176.597 176.117 0.070 0.000 1.298 362 I CA -0.415 60.924 61.300 0.065 0.000 1.173 362 I CB 0.767 38.814 38.000 0.078 0.000 1.051 362 I HN 0.158 nan 8.210 nan 0.000 0.409 363 S N 0.358 116.098 115.700 0.067 0.000 2.565 363 S HA 0.657 5.129 4.470 0.004 0.000 0.274 363 S C -0.858 173.817 174.600 0.127 0.000 1.144 363 S CA -0.023 58.246 58.200 0.116 0.000 0.849 363 S CB 1.650 64.919 63.200 0.115 0.000 1.103 363 S HN 0.525 nan 8.310 nan 0.000 0.455 364 S N 1.824 117.584 115.700 0.101 0.000 2.588 364 S HA 1.020 5.492 4.470 0.004 0.000 0.275 364 S C 0.072 174.569 174.600 -0.172 0.000 1.130 364 S CA -0.067 58.107 58.200 -0.044 0.000 0.855 364 S CB 1.268 64.419 63.200 -0.081 0.000 1.116 364 S HN 1.786 nan 8.310 nan 0.000 0.472 365 G N -0.462 107.951 108.800 -0.644 0.000 2.393 365 G HA2 0.825 4.787 3.960 0.004 0.000 0.264 365 G HA3 0.825 4.787 3.960 0.004 0.000 0.264 365 G C -0.176 174.202 174.900 -0.870 0.000 1.221 365 G CA 0.167 44.910 45.100 -0.595 0.000 0.912 365 G HN 2.230 nan 8.290 nan 0.000 0.483 366 G N -1.497 107.070 108.800 -0.388 0.000 2.368 366 G HA2 0.514 4.476 3.960 0.004 0.000 0.302 366 G HA3 0.514 4.476 3.960 0.004 0.000 0.302 366 G C -1.034 173.958 174.900 0.154 0.000 1.329 366 G CA 0.230 45.357 45.100 0.045 0.000 0.935 366 G HN 0.967 nan 8.290 nan 0.000 0.590 367 Q N -0.102 119.781 119.800 0.139 0.000 2.286 367 Q HA 0.631 4.973 4.340 0.004 0.000 0.257 367 Q C 0.347 176.338 176.000 -0.016 0.000 0.941 367 Q CA -0.266 55.565 55.803 0.047 0.000 0.912 367 Q CB 0.562 29.311 28.738 0.018 0.000 1.192 367 Q HN 0.467 nan 8.270 nan 0.000 0.410 368 R N 1.971 122.413 120.500 -0.097 0.000 2.528 368 R HA 0.188 4.530 4.340 0.004 0.000 0.271 368 R C -0.879 175.374 176.300 -0.079 0.000 1.056 368 R CA -0.518 55.520 56.100 -0.104 0.000 1.117 368 R CB 0.757 30.926 30.300 -0.218 0.000 1.085 368 R HN 0.535 nan 8.270 nan 0.000 0.530 369 E N 1.214 121.418 120.200 0.007 0.000 1.996 369 E HA 0.021 4.373 4.350 0.004 0.000 0.280 369 E C -0.054 176.602 176.600 0.094 0.000 1.092 369 E CA 0.095 56.495 56.400 0.001 0.000 0.862 369 E CB 0.014 29.687 29.700 -0.045 0.000 1.066 369 E HN 0.638 nan 8.360 nan 0.000 0.396 370 H N 1.954 121.074 119.070 0.083 0.000 2.553 370 H HA 0.296 4.854 4.556 0.004 0.000 0.265 370 H C -0.023 175.477 175.328 0.288 0.000 0.964 370 H CA -0.253 55.987 56.048 0.319 0.000 1.156 370 H CB 0.228 30.090 29.762 0.166 0.000 1.411 370 H HN 0.090 nan 8.280 nan 0.000 0.558 371 R N 1.744 122.009 120.500 -0.391 0.000 2.220 371 R HA 0.047 4.389 4.340 0.004 0.000 0.340 371 R C 1.092 177.333 176.300 -0.098 0.000 1.076 371 R CA -0.174 55.776 56.100 -0.250 0.000 0.920 371 R CB -0.065 30.045 30.300 -0.317 0.000 1.062 371 R HN 0.423 nan 8.270 nan 0.000 0.469 372 H N 2.884 121.903 119.070 -0.084 0.000 2.272 372 H HA -0.266 4.292 4.556 0.004 0.000 0.289 372 H C 0.358 175.594 175.328 -0.152 0.000 1.100 372 H CA 2.491 58.461 56.048 -0.130 0.000 1.209 372 H CB 0.539 30.254 29.762 -0.078 0.000 1.348 372 H HN 0.568 nan 8.280 nan 0.000 0.481 373 D N 0.331 120.697 120.400 -0.056 0.000 2.117 373 D HA -0.099 4.543 4.640 0.004 0.000 0.197 373 D C 2.567 178.772 176.300 -0.158 0.000 0.987 373 D CA 1.118 55.058 54.000 -0.100 0.000 0.829 373 D CB -0.352 40.444 40.800 -0.007 0.000 0.961 373 D HN 0.490 nan 8.370 nan 0.000 0.460 374 I N 0.176 120.662 120.570 -0.140 0.000 2.315 374 I HA -0.201 3.971 4.170 0.004 0.000 0.248 374 I C 2.266 178.286 176.117 -0.162 0.000 1.117 374 I CA 0.418 61.640 61.300 -0.131 0.000 1.404 374 I CB -0.144 37.785 38.000 -0.117 0.000 1.071 374 I HN 0.025 nan 8.210 nan 0.000 0.419 375 L N 0.738 121.827 121.223 -0.223 0.000 2.017 375 L HA -0.149 4.194 4.340 0.004 0.000 0.208 375 L C 2.413 179.113 176.870 -0.284 0.000 1.073 375 L CA 1.778 56.469 54.840 -0.247 0.000 0.745 375 L CB -0.525 41.285 42.059 -0.415 0.000 0.894 375 L HN -0.050 nan 8.230 nan 0.000 0.432 376 V N -0.038 119.647 119.914 -0.380 0.000 2.332 376 V HA -0.254 3.869 4.120 0.004 0.000 0.248 376 V C 2.685 178.640 176.094 -0.232 0.000 1.055 376 V CA 1.859 63.952 62.300 -0.346 0.000 1.038 376 V CB -0.712 30.892 31.823 -0.366 0.000 0.651 376 V HN 0.478 nan 8.190 nan 0.000 0.450 377 E N -0.140 119.952 120.200 -0.180 0.000 2.106 377 E HA -0.200 4.152 4.350 0.004 0.000 0.192 377 E C 2.284 178.813 176.600 -0.118 0.000 0.984 377 E CA 1.079 57.403 56.400 -0.126 0.000 0.806 377 E CB -0.282 29.361 29.700 -0.095 0.000 0.750 377 E HN 0.695 nan 8.360 nan 0.000 0.458 378 Q N 0.010 119.739 119.800 -0.118 0.000 2.224 378 Q HA -0.023 4.320 4.340 0.004 0.000 0.203 378 Q C 2.314 178.244 176.000 -0.118 0.000 0.970 378 Q CA 0.653 56.407 55.803 -0.081 0.000 0.865 378 Q CB 0.007 28.723 28.738 -0.037 0.000 0.922 378 Q HN 0.317 nan 8.270 nan 0.000 0.445 379 I N 0.733 121.145 120.570 -0.263 0.000 2.202 379 I HA -0.270 3.902 4.170 0.004 0.000 0.242 379 I C 2.060 178.018 176.117 -0.265 0.000 1.091 379 I CA 1.198 62.198 61.300 -0.500 0.000 1.368 379 I CB -0.211 37.357 38.000 -0.720 0.000 1.058 379 I HN 0.115 nan 8.210 nan 0.000 0.410 380 K N 0.855 121.145 120.400 -0.184 0.000 2.103 380 K HA -0.213 4.109 4.320 0.004 0.000 0.207 380 K C 1.962 178.514 176.600 -0.080 0.000 1.048 380 K CA 1.553 57.774 56.287 -0.109 0.000 0.930 380 K CB -0.156 32.291 32.500 -0.089 0.000 0.716 380 K HN 0.368 nan 8.250 nan 0.000 0.444 381 E N 0.545 120.699 120.200 -0.078 0.000 2.153 381 E HA -0.132 4.221 4.350 0.004 0.000 0.194 381 E C 1.440 178.015 176.600 -0.042 0.000 0.988 381 E CA 0.768 57.138 56.400 -0.050 0.000 0.811 381 E CB 0.163 29.837 29.700 -0.044 0.000 0.746 381 E HN 0.096 nan 8.360 nan 0.000 0.466 382 K N -0.252 120.116 120.400 -0.053 0.000 2.525 382 K HA 0.020 4.342 4.320 0.004 0.000 0.192 382 K C 0.956 177.539 176.600 -0.027 0.000 1.029 382 K CA 0.702 56.971 56.287 -0.031 0.000 1.029 382 K CB 0.418 32.913 32.500 -0.008 0.000 0.814 382 K HN 0.285 nan 8.250 nan 0.000 0.503 383 G N 1.576 110.353 108.800 -0.037 0.000 2.176 383 G HA2 -0.256 3.706 3.960 0.004 0.000 0.252 383 G HA3 -0.256 3.706 3.960 0.004 0.000 0.252 383 G C -0.014 174.875 174.900 -0.018 0.000 1.024 383 G CA 0.170 45.256 45.100 -0.024 0.000 0.755 383 G HN 0.227 nan 8.290 nan 0.000 0.507 384 L N -0.784 120.417 121.223 -0.037 0.000 2.332 384 L HA 0.580 4.922 4.340 0.004 0.000 0.269 384 L C 0.373 177.244 176.870 0.001 0.000 1.016 384 L CA -1.377 53.464 54.840 0.002 0.000 0.809 384 L CB 1.313 43.378 42.059 0.011 0.000 1.280 384 L HN 0.102 nan 8.230 nan 0.000 0.447 385 N N 0.959 119.692 118.700 0.056 0.000 2.439 385 N HA 0.261 5.004 4.740 0.004 0.000 0.249 385 N C -2.098 173.482 175.510 0.115 0.000 1.003 385 N CA -2.083 50.992 53.050 0.041 0.000 0.942 385 N CB 1.491 39.987 38.487 0.014 0.000 1.115 385 N HN 0.176 nan 8.380 nan 0.000 0.505 386 P HA -0.092 nan 4.420 nan 0.000 0.221 386 P C 0.330 177.717 177.300 0.144 0.000 1.145 386 P CA 1.138 64.290 63.100 0.088 0.000 0.795 386 P CB 0.320 31.998 31.700 -0.037 0.000 0.775 387 E N -0.713 119.539 120.200 0.087 0.000 2.274 387 E HA -0.054 4.298 4.350 0.004 0.000 0.194 387 E C 1.565 178.201 176.600 0.060 0.000 0.996 387 E CA 0.887 57.331 56.400 0.074 0.000 0.840 387 E CB -0.413 29.312 29.700 0.041 0.000 0.772 387 E HN 0.296 nan 8.360 nan 0.000 0.491 388 S N 0.377 116.069 115.700 -0.014 0.000 2.515 388 S HA -0.003 4.469 4.470 0.004 0.000 0.231 388 S C 0.796 175.220 174.600 -0.293 0.000 0.987 388 S CA 0.578 58.647 58.200 -0.219 0.000 0.936 388 S CB -0.026 62.905 63.200 -0.448 0.000 0.766 388 S HN 0.189 nan 8.310 nan 0.000 0.528 389 F N 1.055 121.107 119.950 0.171 0.000 2.855 389 F HA 0.382 4.911 4.527 0.004 0.000 0.317 389 F C 1.441 177.338 175.800 0.163 0.000 1.169 389 F CA -0.515 57.623 58.000 0.230 0.000 1.299 389 F CB 0.337 39.380 39.000 0.071 0.000 0.962 389 F HN -0.060 nan 8.300 nan 0.000 0.506 390 E N 0.750 121.159 120.200 0.348 0.000 2.051 390 E HA -0.199 4.153 4.350 0.004 0.000 0.192 390 E C 2.163 178.906 176.600 0.238 0.000 0.991 390 E CA 1.443 57.997 56.400 0.257 0.000 0.799 390 E CB -0.555 29.274 29.700 0.216 0.000 0.748 390 E HN 0.550 nan 8.360 nan 0.000 0.449 391 F N 0.138 120.192 119.950 0.172 0.000 2.192 391 F HA -0.243 4.286 4.527 0.004 0.000 0.301 391 F C 2.301 178.239 175.800 0.229 0.000 1.079 391 F CA 1.142 59.240 58.000 0.164 0.000 1.303 391 F CB -1.230 37.840 39.000 0.117 0.000 1.024 391 F HN 0.060 nan 8.300 nan 0.000 0.494 392 Y N 0.902 120.569 120.300 -1.055 0.000 2.230 392 Y HA 0.134 4.686 4.550 0.004 0.000 0.294 392 Y C 2.073 177.957 175.900 -0.027 0.000 1.120 392 Y CA 1.291 58.969 58.100 -0.703 0.000 1.129 392 Y CB -0.639 37.298 38.460 -0.870 0.000 1.040 392 Y HN 0.061 nan 8.280 nan 0.000 0.519 393 L N 0.858 122.056 121.223 -0.042 0.000 2.191 393 L HA -0.211 4.132 4.340 0.004 0.000 0.212 393 L C 2.516 179.504 176.870 0.197 0.000 1.103 393 L CA 1.579 56.421 54.840 0.003 0.000 0.769 393 L CB -0.513 41.578 42.059 0.053 0.000 0.908 393 L HN 0.200 nan 8.230 nan 0.000 0.438 394 K N 0.543 121.023 120.400 0.133 0.000 2.152 394 K HA -0.194 4.128 4.320 0.004 0.000 0.206 394 K C 2.087 178.765 176.600 0.130 0.000 1.048 394 K CA 1.272 57.640 56.287 0.135 0.000 0.933 394 K CB -0.067 32.543 32.500 0.185 0.000 0.721 394 K HN 0.312 nan 8.250 nan 0.000 0.447 395 A N 0.006 122.878 122.820 0.087 0.000 2.067 395 A HA -0.075 4.248 4.320 0.004 0.000 0.219 395 A C 1.386 178.849 177.584 -0.201 0.000 1.158 395 A CA 0.913 52.916 52.037 -0.056 0.000 0.661 395 A CB -0.439 18.429 19.000 -0.220 0.000 0.801 395 A HN 0.328 nan 8.150 nan 0.000 0.452 396 F N -0.563 119.299 119.950 -0.146 0.000 2.797 396 F HA 0.170 4.700 4.527 0.004 0.000 0.302 396 F C 2.176 177.864 175.800 -0.187 0.000 1.130 396 F CA 0.307 58.241 58.000 -0.110 0.000 1.387 396 F CB 0.115 39.087 39.000 -0.047 0.000 1.107 396 F HN 0.123 nan 8.300 nan 0.000 0.577 397 R N -1.232 119.114 120.500 -0.258 0.000 2.265 397 R HA 0.088 4.430 4.340 0.004 0.000 0.194 397 R C -0.162 175.671 176.300 -0.779 0.000 0.931 397 R CA 0.516 56.219 56.100 -0.661 0.000 1.032 397 R CB 0.028 29.707 30.300 -1.035 0.000 0.980 397 R HN 0.292 nan 8.270 nan 0.000 0.497 398 Y N 0.445 120.708 120.300 -0.061 0.000 2.631 398 Y HA 0.367 4.919 4.550 0.004 0.000 0.361 398 Y C 0.452 176.321 175.900 -0.052 0.000 0.941 398 Y CA -0.481 57.587 58.100 -0.053 0.000 1.327 398 Y CB 1.173 39.602 38.460 -0.050 0.000 1.299 398 Y HN 0.131 nan 8.280 nan 0.000 0.578 399 G N 1.946 110.756 108.800 0.016 0.000 2.884 399 G HA2 -0.182 3.780 3.960 0.004 0.000 0.261 399 G HA3 -0.182 3.780 3.960 0.004 0.000 0.261 399 G C -0.921 173.949 174.900 -0.050 0.000 1.025 399 G CA -0.599 44.506 45.100 0.007 0.000 1.228 399 G HN 0.259 nan 8.290 nan 0.000 0.558 400 M N 4.858 124.419 119.600 -0.065 0.000 2.072 400 M HA 0.590 5.073 4.480 0.004 0.000 0.331 400 M C -1.947 174.290 176.300 -0.105 0.000 1.004 400 M CA -2.762 52.449 55.300 -0.148 0.000 0.952 400 M CB 1.537 34.022 32.600 -0.192 0.000 1.511 400 M HN 0.279 nan 8.290 nan 0.000 0.422 401 P HA 0.390 nan 4.420 nan 0.000 0.274 401 P C -2.881 174.115 177.300 -0.507 0.000 1.256 401 P CA -1.240 61.523 63.100 -0.561 0.000 0.795 401 P CB -0.443 30.516 31.700 -1.235 0.000 1.038 402 P HA 0.174 nan 4.420 nan 0.000 0.271 402 P C -0.709 176.423 177.300 -0.281 0.000 1.218 402 P CA 0.549 63.171 63.100 -0.797 0.000 0.780 402 P CB 0.080 31.427 31.700 -0.589 0.000 0.901 403 H N -0.867 118.059 119.070 -0.240 0.000 2.981 403 H HA 0.847 5.405 4.556 0.004 0.000 0.327 403 H C -0.865 174.460 175.328 -0.006 0.000 1.342 403 H CA -1.281 54.692 56.048 -0.124 0.000 1.123 403 H CB 0.800 30.474 29.762 -0.146 0.000 1.851 403 H HN 0.626 nan 8.280 nan 0.000 0.531 404 G N -1.358 107.497 108.800 0.093 0.000 2.649 404 G HA2 0.653 4.615 3.960 0.004 0.000 0.290 404 G HA3 0.653 4.615 3.960 0.004 0.000 0.290 404 G C -1.003 174.003 174.900 0.177 0.000 1.426 404 G CA -0.451 44.715 45.100 0.110 0.000 0.794 404 G HN 1.168 nan 8.290 nan 0.000 0.483 405 G N -1.713 107.211 108.800 0.206 0.000 2.490 405 G HA2 0.834 4.796 3.960 0.004 0.000 0.308 405 G HA3 0.834 4.796 3.960 0.004 0.000 0.308 405 G C -1.378 173.689 174.900 0.278 0.000 1.286 405 G CA 0.147 45.350 45.100 0.171 0.000 0.825 405 G HN 1.738 nan 8.290 nan 0.000 0.479 406 F N -2.322 117.755 119.950 0.211 0.000 2.779 406 F HA 0.846 5.375 4.527 0.003 0.000 0.316 406 F C -0.172 175.716 175.800 0.147 0.000 1.164 406 F CA -0.852 57.250 58.000 0.171 0.000 0.924 406 F CB 1.547 40.746 39.000 0.332 0.000 1.348 406 F HN 1.028 nan 8.300 nan 0.000 0.467 407 G N 1.656 110.728 108.800 0.454 0.000 2.723 407 G HA2 0.586 4.548 3.960 0.004 0.000 0.295 407 G HA3 0.586 4.548 3.960 0.004 0.000 0.295 407 G C -2.367 172.763 174.900 0.383 0.000 1.464 407 G CA -0.710 44.576 45.100 0.309 0.000 1.012 407 G HN 0.865 nan 8.290 nan 0.000 0.522 408 L N 2.978 124.440 121.223 0.399 0.000 2.298 408 L HA 0.602 4.944 4.340 0.004 0.000 0.284 408 L C 0.782 177.763 176.870 0.184 0.000 1.013 408 L CA -0.886 54.120 54.840 0.276 0.000 0.824 408 L CB 1.507 43.749 42.059 0.304 0.000 1.221 408 L HN 0.615 nan 8.230 nan 0.000 0.418 409 G N 2.599 111.483 108.800 0.141 0.000 2.360 409 G HA2 0.338 4.300 3.960 0.004 0.000 0.279 409 G HA3 0.338 4.300 3.960 0.004 0.000 0.279 409 G C 0.779 175.751 174.900 0.121 0.000 1.189 409 G CA 0.325 45.504 45.100 0.132 0.000 0.941 409 G HN 0.922 nan 8.290 nan 0.000 0.445 410 A N 3.086 125.990 122.820 0.140 0.000 1.873 410 A HA -0.020 4.303 4.320 0.004 0.000 0.215 410 A C 2.174 179.845 177.584 0.144 0.000 1.186 410 A CA 1.880 53.974 52.037 0.096 0.000 0.616 410 A CB -0.257 18.815 19.000 0.120 0.000 0.823 410 A HN 0.564 nan 8.150 nan 0.000 0.442 411 E N -0.360 119.955 120.200 0.193 0.000 2.031 411 E HA -0.140 4.213 4.350 0.004 0.000 0.193 411 E C 2.184 178.832 176.600 0.081 0.000 0.994 411 E CA 1.388 57.877 56.400 0.147 0.000 0.800 411 E CB -0.288 29.511 29.700 0.166 0.000 0.752 411 E HN 0.541 nan 8.360 nan 0.000 0.447 412 R N 0.200 120.755 120.500 0.091 0.000 2.103 412 R HA -0.111 4.232 4.340 0.004 0.000 0.242 412 R C 2.374 178.701 176.300 0.044 0.000 1.142 412 R CA 1.083 57.221 56.100 0.063 0.000 0.960 412 R CB -0.431 29.925 30.300 0.094 0.000 0.858 412 R HN 0.208 nan 8.270 nan 0.000 0.439 413 L N 0.468 121.733 121.223 0.071 0.000 1.994 413 L HA -0.215 4.128 4.340 0.004 0.000 0.208 413 L C 2.047 178.949 176.870 0.054 0.000 1.071 413 L CA 1.766 56.664 54.840 0.097 0.000 0.745 413 L CB -0.224 41.878 42.059 0.073 0.000 0.892 413 L HN 0.281 nan 8.230 nan 0.000 0.431 414 I N -0.099 120.483 120.570 0.020 0.000 2.252 414 I HA -0.333 3.840 4.170 0.004 0.000 0.245 414 I C 2.637 178.676 176.117 -0.131 0.000 1.102 414 I CA 1.319 62.598 61.300 -0.035 0.000 1.385 414 I CB -0.391 37.600 38.000 -0.016 0.000 1.064 414 I HN 0.282 nan 8.210 nan 0.000 0.414 415 K N 0.628 120.957 120.400 -0.117 0.000 2.063 415 K HA -0.232 4.090 4.320 0.004 0.000 0.208 415 K C 2.216 178.668 176.600 -0.247 0.000 1.048 415 K CA 1.431 57.619 56.287 -0.166 0.000 0.928 415 K CB 0.046 32.484 32.500 -0.104 0.000 0.713 415 K HN 0.217 nan 8.250 nan 0.000 0.442 416 Q N 0.296 119.937 119.800 -0.264 0.000 2.172 416 Q HA -0.124 4.219 4.340 0.004 0.000 0.200 416 Q C 1.992 177.506 176.000 -0.811 0.000 0.964 416 Q CA 1.276 56.798 55.803 -0.468 0.000 0.855 416 Q CB -0.213 28.277 28.738 -0.414 0.000 0.918 416 Q HN 0.473 nan 8.270 nan 0.000 0.444 417 M N 0.005 119.232 119.600 -0.621 0.000 2.086 417 M HA -0.135 4.347 4.480 0.004 0.000 0.261 417 M C 1.391 177.480 176.300 -0.353 0.000 1.067 417 M CA 1.459 56.514 55.300 -0.409 0.000 1.116 417 M CB 0.072 32.676 32.600 0.006 0.000 1.348 417 M HN 0.122 nan 8.290 nan 0.000 0.407 418 L N -0.281 120.640 121.223 -0.503 0.000 2.591 418 L HA 0.029 4.371 4.340 0.004 0.000 0.228 418 L C 0.234 176.450 176.870 -1.090 0.000 1.133 418 L CA -0.110 54.152 54.840 -0.963 0.000 0.880 418 L CB -0.576 41.114 42.059 -0.615 0.000 1.033 418 L HN 0.385 nan 8.230 nan 0.000 0.450 419 D N 0.928 120.958 120.400 -0.617 0.000 2.708 419 D HA -0.199 4.443 4.640 0.004 0.000 0.236 419 D C -0.062 176.058 176.300 -0.300 0.000 1.146 419 D CA 0.542 54.325 54.000 -0.360 0.000 0.662 419 D CB -0.916 39.797 40.800 -0.146 0.000 1.059 419 D HN 0.189 nan 8.370 nan 0.000 0.428 420 L N -0.246 120.797 121.223 -0.301 0.000 2.436 420 L HA 0.319 4.661 4.340 0.004 0.000 0.265 420 L C -0.479 176.300 176.870 -0.151 0.000 1.168 420 L CA -1.347 53.360 54.840 -0.221 0.000 0.815 420 L CB 0.338 42.265 42.059 -0.220 0.000 1.109 420 L HN -0.003 nan 8.230 nan 0.000 0.462 421 P HA -0.075 nan 4.420 nan 0.000 0.217 421 P C -0.001 177.254 177.300 -0.075 0.000 1.154 421 P CA 0.973 64.023 63.100 -0.084 0.000 0.841 421 P CB 0.377 32.037 31.700 -0.067 0.000 0.790 422 N N -0.502 118.154 118.700 -0.073 0.000 2.319 422 N HA 0.177 4.920 4.740 0.004 0.000 0.305 422 N C 0.558 176.033 175.510 -0.058 0.000 1.103 422 N CA -0.568 52.447 53.050 -0.058 0.000 0.815 422 N CB 2.098 40.560 38.487 -0.041 0.000 1.288 422 N HN -0.167 nan 8.380 nan 0.000 0.493 423 I N 2.426 122.971 120.570 -0.041 0.000 2.928 423 I HA -0.024 4.148 4.170 0.004 0.000 0.266 423 I C 1.450 177.573 176.117 0.010 0.000 1.234 423 I CA 0.629 61.918 61.300 -0.018 0.000 1.483 423 I CB 0.186 38.188 38.000 0.003 0.000 1.097 423 I HN 0.450 nan 8.210 nan 0.000 0.455 424 R N 0.614 121.121 120.500 0.011 0.000 2.339 424 R HA -0.051 4.292 4.340 0.004 0.000 0.199 424 R C 1.402 177.719 176.300 0.030 0.000 1.018 424 R CA 0.427 56.547 56.100 0.032 0.000 1.036 424 R CB -0.002 30.313 30.300 0.025 0.000 0.899 424 R HN 0.400 nan 8.270 nan 0.000 0.473 425 E N -0.023 120.170 120.200 -0.012 0.000 2.385 425 E HA -0.051 4.301 4.350 0.004 0.000 0.194 425 E C 1.520 178.043 176.600 -0.128 0.000 1.013 425 E CA 0.842 57.212 56.400 -0.050 0.000 0.866 425 E CB 0.591 30.226 29.700 -0.108 0.000 0.832 425 E HN 0.277 nan 8.360 nan 0.000 0.500 426 V N -1.389 118.471 119.914 -0.089 0.000 3.483 426 V HA 0.417 4.540 4.120 0.004 0.000 0.301 426 V C 0.632 176.809 176.094 0.138 0.000 1.389 426 V CA -0.317 61.879 62.300 -0.172 0.000 1.101 426 V CB -0.090 31.655 31.823 -0.130 0.000 0.971 426 V HN -0.028 nan 8.190 nan 0.000 0.434 427 I N -0.103 120.643 120.570 0.292 0.000 2.534 427 I HA 0.411 4.584 4.170 0.004 0.000 0.288 427 I C 0.787 176.994 176.117 0.150 0.000 1.077 427 I CA -0.716 60.762 61.300 0.296 0.000 1.051 427 I CB 2.267 40.390 38.000 0.205 0.000 1.234 427 I HN 0.024 nan 8.210 nan 0.000 0.425 428 L N 6.070 127.198 121.223 -0.159 0.000 1.989 428 L HA -0.068 4.274 4.340 0.004 0.000 0.211 428 L C 0.041 176.358 176.870 -0.922 0.000 1.071 428 L CA 1.807 56.192 54.840 -0.759 0.000 0.749 428 L CB -0.268 41.207 42.059 -0.975 0.000 0.890 428 L HN 0.486 nan 8.230 nan 0.000 0.431 429 F N -0.382 119.577 119.950 0.015 0.000 2.366 429 F HA 0.359 4.888 4.527 0.004 0.000 0.357 429 F C -2.141 173.711 175.800 0.087 0.000 1.107 429 F CA -2.344 55.684 58.000 0.046 0.000 1.208 429 F CB -0.029 38.995 39.000 0.040 0.000 1.464 429 F HN -0.206 nan 8.300 nan 0.000 0.501 430 P HA 0.095 nan 4.420 nan 0.000 0.266 430 P C -0.235 177.165 177.300 0.167 0.000 1.195 430 P CA -0.196 62.996 63.100 0.153 0.000 0.768 430 P CB 0.669 32.431 31.700 0.105 0.000 0.838 431 R N 2.943 123.547 120.500 0.173 0.000 2.275 431 R HA 0.376 4.718 4.340 0.004 0.000 0.326 431 R C -0.334 176.067 176.300 0.168 0.000 0.973 431 R CA -0.292 55.908 56.100 0.167 0.000 0.854 431 R CB 0.581 30.988 30.300 0.178 0.000 1.156 431 R HN 0.481 nan 8.270 nan 0.000 0.487 432 D N 0.555 121.040 120.400 0.142 0.000 2.440 432 D HA 0.172 4.814 4.640 0.004 0.000 0.258 432 D C 1.284 177.665 176.300 0.134 0.000 1.092 432 D CA -0.582 53.496 54.000 0.130 0.000 1.016 432 D CB 1.596 42.453 40.800 0.095 0.000 1.141 432 D HN 0.128 nan 8.370 nan 0.000 0.552 433 R N 0.315 120.879 120.500 0.107 0.000 2.189 433 R HA -0.043 4.299 4.340 0.004 0.000 0.223 433 R C 1.078 177.415 176.300 0.063 0.000 1.092 433 R CA 1.568 57.716 56.100 0.080 0.000 0.989 433 R CB 0.109 30.424 30.300 0.025 0.000 0.876 433 R HN 0.024 nan 8.270 nan 0.000 0.457 434 R N -0.544 119.992 120.500 0.060 0.000 2.476 434 R HA 0.324 4.666 4.340 0.004 0.000 0.276 434 R C -0.382 175.954 176.300 0.059 0.000 0.941 434 R CA 0.026 56.155 56.100 0.049 0.000 1.088 434 R CB 0.224 30.545 30.300 0.035 0.000 1.216 434 R HN 0.087 nan 8.270 nan 0.000 0.533 435 R N 0.652 121.198 120.500 0.076 0.000 2.409 435 R HA 0.323 4.665 4.340 0.004 0.000 0.313 435 R C -0.300 176.054 176.300 0.089 0.000 0.953 435 R CA -0.240 55.909 56.100 0.080 0.000 0.849 435 R CB 0.646 30.998 30.300 0.086 0.000 1.171 435 R HN 0.126 nan 8.270 nan 0.000 0.458 436 L N 2.902 124.169 121.223 0.074 0.000 2.993 436 L HA 0.252 4.595 4.340 0.004 0.000 0.264 436 L C -0.516 176.388 176.870 0.056 0.000 1.154 436 L CA 0.511 55.387 54.840 0.061 0.000 0.972 436 L CB 1.023 43.108 42.059 0.042 0.000 1.373 436 L HN 0.815 nan 8.230 nan 0.000 0.564 437 T N -2.056 112.538 114.554 0.068 0.000 2.903 437 T HA 0.621 4.973 4.350 0.004 0.000 0.299 437 T C -2.687 172.079 174.700 0.109 0.000 1.093 437 T CA -1.344 60.797 62.100 0.068 0.000 1.002 437 T CB 2.013 70.910 68.868 0.047 0.000 1.127 437 T HN -0.111 nan 8.240 nan 0.000 0.488 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P CA 0.000 63.154 63.100 0.089 0.000 0.800 438 P CB 0.000 31.781 31.700 0.135 0.000 0.726