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 2v0o_1_B DATA FIRST_RESID 3 DATA SEQUENCE MAYFVENFWG EKNSGFDVLY HNMKHGQIST KELADFVRER ATIEEAYSRS DATA SEQUENCE MTKLAKSASN YSQLGTFAPV WDVFKTSTEK LANCHLDLVR KLQELIKEVQ DATA SEQUENCE KYGEEQVKSH KKTKEEVAGT LEAVQTIQSI TQALQKSKEN YNAKCVEQER DATA SEQUENCE LKKEGATQRE IEKAAVKSKK ATDTYKLYVE KYALAKADFE QKMTETAQKF DATA SEQUENCE QDIEETHLIH IKEIIGSLSN AIKEIHLQIG QVHEEFINNM ANTTVESLIQ DATA SEQUENCE KFAESKGTGK ERPGLIEFEE C VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.204 176.300 -0.159 0.000 1.140 3 M CA 0.000 55.203 55.300 -0.163 0.000 0.988 3 M CB 0.000 32.382 32.600 -0.363 0.000 1.302 4 A N 0.942 123.626 122.820 -0.227 0.000 2.763 4 A HA 0.549 4.871 4.320 0.004 0.000 0.325 4 A C -1.194 176.369 177.584 -0.035 0.000 1.209 4 A CA -0.444 51.551 52.037 -0.070 0.000 0.764 4 A CB -0.305 18.698 19.000 0.005 0.000 1.120 4 A HN 0.805 nan 8.150 nan 0.000 0.463 5 Y N 0.657 121.070 120.300 0.190 0.000 2.337 5 Y HA -0.041 4.511 4.550 0.004 0.000 0.293 5 Y C 1.568 177.748 175.900 0.467 0.000 1.123 5 Y CA 1.407 59.677 58.100 0.284 0.000 1.201 5 Y CB -0.119 38.514 38.460 0.288 0.000 1.011 5 Y HN 0.697 nan 8.280 nan 0.000 0.545 6 F N -0.999 119.142 119.950 0.318 0.000 2.206 6 F HA -0.148 4.382 4.527 0.005 0.000 0.298 6 F C 2.219 178.136 175.800 0.195 0.000 1.090 6 F CA 0.468 58.638 58.000 0.283 0.000 1.323 6 F CB -1.020 38.021 39.000 0.069 0.000 1.028 6 F HN -0.177 nan 8.300 nan 0.000 0.492 7 V N -0.247 119.849 119.914 0.304 0.000 2.307 7 V HA -0.236 3.887 4.120 0.004 0.000 0.245 7 V C 2.132 178.380 176.094 0.257 0.000 1.045 7 V CA 1.860 64.264 62.300 0.174 0.000 1.024 7 V CB -0.529 31.404 31.823 0.183 0.000 0.651 7 V HN 0.261 nan 8.190 nan 0.000 0.449 8 E N -0.113 120.259 120.200 0.287 0.000 2.152 8 E HA -0.137 4.216 4.350 0.004 0.000 0.192 8 E C 1.520 178.308 176.600 0.312 0.000 0.983 8 E CA 0.869 57.459 56.400 0.318 0.000 0.818 8 E CB -0.041 29.773 29.700 0.190 0.000 0.758 8 E HN 0.418 nan 8.360 nan 0.000 0.467 9 N N -0.625 118.197 118.700 0.203 0.000 2.204 9 N HA 0.064 4.806 4.740 0.004 0.000 0.219 9 N C -0.979 174.332 175.510 -0.332 0.000 1.151 9 N CA 0.039 53.087 53.050 -0.004 0.000 0.867 9 N CB 0.549 39.003 38.487 -0.054 0.000 1.043 9 N HN -0.034 nan 8.380 nan 0.000 0.516 10 F N -0.581 119.280 119.950 -0.148 0.000 2.523 10 F HA 0.320 4.850 4.527 0.006 0.000 0.322 10 F C 0.187 175.738 175.800 -0.415 0.000 1.361 10 F CA -0.714 57.127 58.000 -0.265 0.000 1.151 10 F CB 0.158 38.949 39.000 -0.348 0.000 1.391 10 F HN -0.022 nan 8.300 nan 0.000 0.566 11 W N 0.050 121.443 121.300 0.155 0.000 4.284 11 W HA 0.571 5.236 4.660 0.008 0.000 0.187 11 W C 1.299 177.913 176.519 0.159 0.000 2.358 11 W CA 0.696 58.155 57.345 0.189 0.000 2.317 11 W CB -0.815 28.734 29.460 0.149 0.000 1.610 11 W HN 0.396 nan 8.180 nan 0.000 0.596 12 G N 1.310 110.331 108.800 0.368 0.000 2.860 12 G HA2 -0.309 3.654 3.960 0.004 0.000 0.553 12 G HA3 -0.309 3.654 3.960 0.004 0.000 0.553 12 G C 0.453 175.469 174.900 0.193 0.000 1.439 12 G CA 0.168 45.391 45.100 0.206 0.000 0.879 12 G HN 0.501 nan 8.290 nan 0.000 0.545 13 E N -0.222 120.049 120.200 0.119 0.000 2.076 13 E HA 0.016 4.369 4.350 0.004 0.000 0.190 13 E C 2.005 178.650 176.600 0.075 0.000 0.979 13 E CA 1.181 57.636 56.400 0.091 0.000 0.807 13 E CB -0.046 29.689 29.700 0.057 0.000 0.761 13 E HN 0.552 nan 8.360 nan 0.000 0.454 14 K N 0.402 120.841 120.400 0.065 0.000 2.459 14 K HA 0.050 4.372 4.320 0.004 0.000 0.193 14 K C -0.308 176.321 176.600 0.047 0.000 1.030 14 K CA 0.459 56.771 56.287 0.042 0.000 1.026 14 K CB -0.250 32.269 32.500 0.032 0.000 0.809 14 K HN 0.178 nan 8.250 nan 0.000 0.504 15 N N 0.641 119.403 118.700 0.103 0.000 2.714 15 N HA -0.162 4.580 4.740 0.004 0.000 0.253 15 N C -0.162 175.437 175.510 0.148 0.000 1.024 15 N CA 0.147 53.292 53.050 0.158 0.000 0.726 15 N CB -0.837 37.653 38.487 0.004 0.000 0.908 15 N HN 0.055 nan 8.380 nan 0.000 0.542 16 S N -1.068 114.712 115.700 0.133 0.000 2.562 16 S HA 0.038 4.511 4.470 0.004 0.000 0.221 16 S C 2.276 176.958 174.600 0.137 0.000 0.975 16 S CA 0.309 58.573 58.200 0.107 0.000 0.918 16 S CB 0.165 63.404 63.200 0.064 0.000 0.772 16 S HN 0.749 nan 8.310 nan 0.000 0.531 17 G N 1.717 110.632 108.800 0.192 0.000 2.574 17 G HA2 -0.323 3.640 3.960 0.004 0.000 0.220 17 G HA3 -0.323 3.640 3.960 0.004 0.000 0.220 17 G C 1.149 176.082 174.900 0.055 0.000 1.173 17 G CA 1.175 46.377 45.100 0.171 0.000 0.772 17 G HN 0.552 nan 8.290 nan 0.000 0.585 18 F N 1.441 121.406 119.950 0.025 0.000 2.146 18 F HA -0.011 4.519 4.527 0.004 0.000 0.298 18 F C 2.260 178.045 175.800 -0.025 0.000 1.096 18 F CA 1.943 59.958 58.000 0.025 0.000 1.275 18 F CB -0.227 38.844 39.000 0.117 0.000 1.008 18 F HN 0.233 nan 8.300 nan 0.000 0.480 19 D N -0.453 120.018 120.400 0.120 0.000 2.144 19 D HA -0.147 4.495 4.640 0.004 0.000 0.200 19 D C 2.178 178.389 176.300 -0.149 0.000 0.978 19 D CA 1.299 55.304 54.000 0.009 0.000 0.833 19 D CB -0.039 40.768 40.800 0.012 0.000 0.961 19 D HN 0.190 nan 8.370 nan 0.000 0.470 20 V N 0.250 120.070 119.914 -0.157 0.000 2.323 20 V HA -0.159 3.963 4.120 0.004 0.000 0.244 20 V C 2.518 178.380 176.094 -0.387 0.000 1.041 20 V CA 1.094 63.286 62.300 -0.180 0.000 1.025 20 V CB -0.407 31.402 31.823 -0.023 0.000 0.656 20 V HN 0.292 nan 8.190 nan 0.000 0.451 21 L N -1.265 119.557 121.223 -0.668 0.000 2.141 21 L HA -0.177 4.165 4.340 0.004 0.000 0.209 21 L C 2.472 178.532 176.870 -1.350 0.000 1.094 21 L CA 1.760 55.940 54.840 -1.099 0.000 0.763 21 L CB -0.611 40.670 42.059 -1.297 0.000 0.908 21 L HN 0.432 nan 8.230 nan 0.000 0.437 22 Y N 0.186 119.723 120.300 -1.271 0.000 2.220 22 Y HA -0.239 4.313 4.550 0.004 0.000 0.291 22 Y C 2.637 178.221 175.900 -0.525 0.000 1.129 22 Y CA 1.682 59.226 58.100 -0.927 0.000 1.161 22 Y CB -0.200 37.879 38.460 -0.635 0.000 0.997 22 Y HN 0.140 nan 8.280 nan 0.000 0.522 23 H N -0.709 118.032 119.070 -0.548 0.000 2.423 23 H HA -0.086 4.473 4.556 0.005 0.000 0.297 23 H C 1.980 176.733 175.328 -0.957 0.000 1.075 23 H CA 1.583 57.248 56.048 -0.637 0.000 1.342 23 H CB -0.392 29.171 29.762 -0.332 0.000 1.395 23 H HN 0.393 nan 8.280 nan 0.000 0.530 24 N N -0.017 118.374 118.700 -0.515 0.000 2.244 24 N HA -0.131 4.612 4.740 0.004 0.000 0.183 24 N C 1.930 177.229 175.510 -0.352 0.000 1.016 24 N CA 0.918 53.780 53.050 -0.314 0.000 0.866 24 N CB -0.100 38.252 38.487 -0.224 0.000 0.980 24 N HN 0.313 nan 8.380 nan 0.000 0.430 25 M N -0.198 119.100 119.600 -0.504 0.000 2.117 25 M HA -0.135 4.347 4.480 0.004 0.000 0.262 25 M C 1.509 177.542 176.300 -0.444 0.000 1.065 25 M CA 1.536 56.550 55.300 -0.475 0.000 1.114 25 M CB -0.010 32.273 32.600 -0.528 0.000 1.361 25 M HN -0.075 nan 8.290 nan 0.000 0.408 26 K N -0.258 119.798 120.400 -0.572 0.000 2.209 26 K HA -0.140 4.183 4.320 0.004 0.000 0.204 26 K C 1.383 177.864 176.600 -0.199 0.000 1.048 26 K CA 1.554 57.614 56.287 -0.379 0.000 0.940 26 K CB -0.572 31.572 32.500 -0.593 0.000 0.729 26 K HN 0.623 nan 8.250 nan 0.000 0.451 27 H N -2.194 116.791 119.070 -0.142 0.000 2.546 27 H HA 0.040 4.598 4.556 0.004 0.000 0.277 27 H C 1.762 177.051 175.328 -0.066 0.000 1.004 27 H CA 0.441 56.440 56.048 -0.082 0.000 1.231 27 H CB 0.218 29.941 29.762 -0.066 0.000 1.382 27 H HN 0.298 nan 8.280 nan 0.000 0.580 28 G N 0.461 109.243 108.800 -0.030 0.000 2.471 28 G HA2 -0.222 3.741 3.960 0.004 0.000 0.219 28 G HA3 -0.222 3.741 3.960 0.004 0.000 0.219 28 G C 1.405 176.301 174.900 -0.007 0.000 1.125 28 G CA 0.271 45.269 45.100 -0.170 0.000 0.775 28 G HN 0.432 nan 8.290 nan 0.000 0.548 29 Q N -0.427 119.370 119.800 -0.005 0.000 2.187 29 Q HA 0.101 4.444 4.340 0.004 0.000 0.199 29 Q C 2.502 178.520 176.000 0.030 0.000 0.957 29 Q CA 0.517 56.300 55.803 -0.033 0.000 0.857 29 Q CB -0.065 28.613 28.738 -0.100 0.000 0.929 29 Q HN 0.539 nan 8.270 nan 0.000 0.453 30 I N 0.287 120.890 120.570 0.054 0.000 2.252 30 I HA -0.248 3.924 4.170 0.004 0.000 0.245 30 I C 2.170 178.333 176.117 0.078 0.000 1.102 30 I CA 0.881 62.218 61.300 0.060 0.000 1.385 30 I CB -0.226 37.809 38.000 0.059 0.000 1.064 30 I HN 0.044 nan 8.210 nan 0.000 0.414 31 S N 0.234 116.000 115.700 0.110 0.000 2.400 31 S HA -0.168 4.304 4.470 0.004 0.000 0.232 31 S C 2.034 176.722 174.600 0.148 0.000 1.025 31 S CA 1.924 60.204 58.200 0.135 0.000 0.993 31 S CB -0.408 62.918 63.200 0.210 0.000 0.808 31 S HN 0.492 nan 8.310 nan 0.000 0.478 32 T N 1.631 116.295 114.554 0.183 0.000 2.812 32 T HA -0.016 4.336 4.350 0.004 0.000 0.264 32 T C 1.804 176.579 174.700 0.125 0.000 1.042 32 T CA 0.987 63.203 62.100 0.194 0.000 1.140 32 T CB -0.114 68.898 68.868 0.242 0.000 0.870 32 T HN 0.391 nan 8.240 nan 0.000 0.445 33 K N 1.234 121.688 120.400 0.089 0.000 2.057 33 K HA -0.119 4.204 4.320 0.004 0.000 0.207 33 K C 2.066 178.712 176.600 0.076 0.000 1.049 33 K CA 1.372 57.700 56.287 0.069 0.000 0.931 33 K CB -0.029 32.499 32.500 0.047 0.000 0.714 33 K HN 0.381 nan 8.250 nan 0.000 0.440 34 E N 0.475 120.721 120.200 0.078 0.000 2.208 34 E HA -0.166 4.186 4.350 0.004 0.000 0.193 34 E C 1.904 178.569 176.600 0.108 0.000 0.988 34 E CA 0.535 56.985 56.400 0.084 0.000 0.828 34 E CB 0.021 29.760 29.700 0.064 0.000 0.763 34 E HN 0.186 nan 8.360 nan 0.000 0.478 35 L N 0.771 122.049 121.223 0.092 0.000 2.109 35 L HA -0.047 4.296 4.340 0.004 0.000 0.207 35 L C 2.178 179.130 176.870 0.136 0.000 1.086 35 L CA 1.635 56.530 54.840 0.092 0.000 0.760 35 L CB -0.406 41.686 42.059 0.055 0.000 0.910 35 L HN 0.009 nan 8.230 nan 0.000 0.437 36 A N -0.912 121.975 122.820 0.112 0.000 1.898 36 A HA -0.199 4.123 4.320 0.004 0.000 0.216 36 A C 2.002 179.646 177.584 0.099 0.000 1.181 36 A CA 1.803 53.899 52.037 0.098 0.000 0.620 36 A CB -0.743 18.304 19.000 0.079 0.000 0.819 36 A HN 0.513 nan 8.150 nan 0.000 0.442 37 D N -1.349 119.114 120.400 0.105 0.000 2.178 37 D HA -0.112 4.531 4.640 0.004 0.000 0.201 37 D C 1.574 177.938 176.300 0.107 0.000 0.980 37 D CA 1.040 55.094 54.000 0.090 0.000 0.842 37 D CB -0.255 40.595 40.800 0.084 0.000 0.948 37 D HN 0.510 nan 8.370 nan 0.000 0.472 38 F N 1.244 121.202 119.950 0.013 0.000 2.128 38 F HA -0.160 4.369 4.527 0.005 0.000 0.295 38 F C 2.246 178.050 175.800 0.006 0.000 1.100 38 F CA 0.863 58.868 58.000 0.008 0.000 1.260 38 F CB -0.141 38.863 39.000 0.006 0.000 1.009 38 F HN -0.254 nan 8.300 nan 0.000 0.476 39 V N 0.907 120.939 119.914 0.197 0.000 2.407 39 V HA -0.272 3.850 4.120 0.004 0.000 0.248 39 V C 2.530 178.622 176.094 -0.004 0.000 1.055 39 V CA 2.158 64.514 62.300 0.092 0.000 1.049 39 V CB -0.800 31.092 31.823 0.115 0.000 0.662 39 V HN 0.295 nan 8.190 nan 0.000 0.455 40 R N -0.043 120.460 120.500 0.006 0.000 2.081 40 R HA -0.208 4.135 4.340 0.004 0.000 0.235 40 R C 2.400 178.670 176.300 -0.050 0.000 1.131 40 R CA 1.979 58.072 56.100 -0.011 0.000 0.960 40 R CB -0.180 30.125 30.300 0.008 0.000 0.856 40 R HN 0.646 nan 8.270 nan 0.000 0.436 41 E N -0.174 119.969 120.200 -0.095 0.000 2.106 41 E HA -0.232 4.121 4.350 0.004 0.000 0.192 41 E C 2.009 178.504 176.600 -0.175 0.000 0.984 41 E CA 0.915 57.235 56.400 -0.133 0.000 0.806 41 E CB 0.069 29.668 29.700 -0.168 0.000 0.750 41 E HN 0.074 nan 8.360 nan 0.000 0.458 42 R N 0.610 120.958 120.500 -0.252 0.000 2.092 42 R HA -0.048 4.294 4.340 0.004 0.000 0.231 42 R C 1.923 178.165 176.300 -0.095 0.000 1.119 42 R CA 1.643 57.612 56.100 -0.219 0.000 0.970 42 R CB -0.612 29.533 30.300 -0.258 0.000 0.864 42 R HN 0.172 nan 8.270 nan 0.000 0.440 43 A N -0.784 121.999 122.820 -0.061 0.000 1.930 43 A HA -0.085 4.237 4.320 0.004 0.000 0.217 43 A C 2.112 179.691 177.584 -0.008 0.000 1.175 43 A CA 1.856 53.883 52.037 -0.018 0.000 0.627 43 A CB -0.871 18.126 19.000 -0.006 0.000 0.815 43 A HN 0.472 nan 8.150 nan 0.000 0.443 44 T N 0.485 115.025 114.554 -0.024 0.000 2.746 44 T HA -0.093 4.260 4.350 0.004 0.000 0.267 44 T C 1.762 176.459 174.700 -0.005 0.000 1.039 44 T CA 1.564 63.656 62.100 -0.013 0.000 1.142 44 T CB -0.408 68.446 68.868 -0.024 0.000 0.866 44 T HN 0.452 nan 8.240 nan 0.000 0.444 45 I N 0.658 121.215 120.570 -0.022 0.000 2.315 45 I HA -0.097 4.076 4.170 0.004 0.000 0.248 45 I C 2.669 178.803 176.117 0.029 0.000 1.117 45 I CA 1.135 62.430 61.300 -0.008 0.000 1.404 45 I CB -0.253 37.719 38.000 -0.046 0.000 1.071 45 I HN 0.132 nan 8.210 nan 0.000 0.419 46 E N 0.755 120.970 120.200 0.026 0.000 2.208 46 E HA -0.201 4.151 4.350 0.004 0.000 0.193 46 E C 2.008 178.684 176.600 0.127 0.000 0.988 46 E CA 0.887 57.332 56.400 0.076 0.000 0.828 46 E CB 0.063 29.805 29.700 0.070 0.000 0.763 46 E HN 0.393 nan 8.360 nan 0.000 0.478 47 E N -0.768 119.481 120.200 0.082 0.000 2.122 47 E HA -0.068 4.284 4.350 0.004 0.000 0.190 47 E C 1.893 178.532 176.600 0.066 0.000 0.977 47 E CA 0.686 57.131 56.400 0.074 0.000 0.820 47 E CB -0.053 29.673 29.700 0.043 0.000 0.770 47 E HN 0.263 nan 8.360 nan 0.000 0.462 48 A N 0.590 123.444 122.820 0.058 0.000 1.908 48 A HA -0.228 4.095 4.320 0.004 0.000 0.218 48 A C 2.036 179.649 177.584 0.048 0.000 1.181 48 A CA 1.554 53.616 52.037 0.041 0.000 0.627 48 A CB -0.981 18.039 19.000 0.034 0.000 0.818 48 A HN 0.562 nan 8.150 nan 0.000 0.445 49 Y N 0.586 120.851 120.300 -0.058 0.000 2.145 49 Y HA -0.191 4.362 4.550 0.004 0.000 0.286 49 Y C 2.952 178.782 175.900 -0.117 0.000 1.145 49 Y CA 1.934 59.968 58.100 -0.110 0.000 1.148 49 Y CB -0.423 37.932 38.460 -0.174 0.000 0.981 49 Y HN 0.329 nan 8.280 nan 0.000 0.507 50 S N 0.051 115.817 115.700 0.110 0.000 2.356 50 S HA -0.206 4.267 4.470 0.004 0.000 0.223 50 S C 2.072 176.662 174.600 -0.017 0.000 1.032 50 S CA 1.632 59.875 58.200 0.071 0.000 1.005 50 S CB -0.293 62.998 63.200 0.151 0.000 0.867 50 S HN 0.577 nan 8.310 nan 0.000 0.449 51 R N 0.391 120.884 120.500 -0.012 0.000 2.189 51 R HA 0.113 4.456 4.340 0.004 0.000 0.218 51 R C 2.540 178.802 176.300 -0.063 0.000 1.074 51 R CA 1.232 57.316 56.100 -0.026 0.000 0.991 51 R CB -0.309 29.985 30.300 -0.011 0.000 0.883 51 R HN 0.326 nan 8.270 nan 0.000 0.457 52 S N 0.333 115.970 115.700 -0.105 0.000 2.387 52 S HA 0.000 4.473 4.470 0.004 0.000 0.226 52 S C 1.849 176.343 174.600 -0.176 0.000 1.026 52 S CA 0.820 58.936 58.200 -0.140 0.000 0.972 52 S CB 0.074 63.170 63.200 -0.172 0.000 0.814 52 S HN 0.172 nan 8.310 nan 0.000 0.477 53 M N 1.205 120.659 119.600 -0.244 0.000 2.200 53 M HA -0.028 4.455 4.480 0.004 0.000 0.265 53 M C 2.209 178.455 176.300 -0.089 0.000 1.066 53 M CA 1.308 56.481 55.300 -0.212 0.000 1.127 53 M CB -1.941 30.495 32.600 -0.273 0.000 1.379 53 M HN 0.240 nan 8.290 nan 0.000 0.420 54 T N 0.367 114.884 114.554 -0.061 0.000 2.720 54 T HA -0.192 4.161 4.350 0.004 0.000 0.268 54 T C 1.901 176.580 174.700 -0.034 0.000 1.037 54 T CA 1.538 63.622 62.100 -0.027 0.000 1.144 54 T CB -0.159 68.700 68.868 -0.015 0.000 0.864 54 T HN 0.361 nan 8.240 nan 0.000 0.444 55 K N 0.292 120.661 120.400 -0.052 0.000 2.097 55 K HA -0.032 4.291 4.320 0.004 0.000 0.205 55 K C 2.209 178.773 176.600 -0.061 0.000 1.050 55 K CA 0.805 57.058 56.287 -0.057 0.000 0.938 55 K CB -0.230 32.232 32.500 -0.063 0.000 0.718 55 K HN 0.163 nan 8.250 nan 0.000 0.442 56 L N 0.794 121.983 121.223 -0.057 0.000 2.093 56 L HA -0.027 4.316 4.340 0.004 0.000 0.208 56 L C 2.100 178.976 176.870 0.009 0.000 1.085 56 L CA 1.877 56.698 54.840 -0.032 0.000 0.755 56 L CB -0.621 41.420 42.059 -0.031 0.000 0.904 56 L HN 0.175 nan 8.230 nan 0.000 0.435 57 A N -0.565 122.265 122.820 0.017 0.000 1.902 57 A HA -0.221 4.101 4.320 0.004 0.000 0.217 57 A C 2.325 179.931 177.584 0.037 0.000 1.181 57 A CA 1.928 54.001 52.037 0.060 0.000 0.623 57 A CB -0.460 18.570 19.000 0.051 0.000 0.818 57 A HN 0.497 nan 8.150 nan 0.000 0.443 58 K N 0.291 120.684 120.400 -0.011 0.000 2.155 58 K HA -0.078 4.245 4.320 0.004 0.000 0.203 58 K C 2.275 178.814 176.600 -0.102 0.000 1.052 58 K CA 1.328 57.591 56.287 -0.039 0.000 0.948 58 K CB -0.126 32.347 32.500 -0.045 0.000 0.728 58 K HN 0.639 nan 8.250 nan 0.000 0.448 59 S N 0.695 116.310 115.700 -0.141 0.000 2.453 59 S HA -0.024 4.449 4.470 0.004 0.000 0.231 59 S C 2.175 176.507 174.600 -0.446 0.000 1.005 59 S CA 0.718 58.739 58.200 -0.298 0.000 0.949 59 S CB -0.062 62.968 63.200 -0.283 0.000 0.774 59 S HN 0.250 nan 8.310 nan 0.000 0.510 60 A N 2.109 124.832 122.820 -0.161 0.000 2.019 60 A HA -0.006 4.317 4.320 0.004 0.000 0.219 60 A C 2.443 179.990 177.584 -0.061 0.000 1.164 60 A CA 1.721 53.755 52.037 -0.005 0.000 0.644 60 A CB -1.003 18.177 19.000 0.300 0.000 0.805 60 A HN 0.841 nan 8.150 nan 0.000 0.449 61 S N -0.448 115.209 115.700 -0.072 0.000 2.496 61 S HA 0.008 4.481 4.470 0.004 0.000 0.224 61 S C 0.961 175.477 174.600 -0.140 0.000 0.996 61 S CA 0.497 58.673 58.200 -0.040 0.000 0.927 61 S CB -0.269 62.931 63.200 0.001 0.000 0.774 61 S HN 0.509 nan 8.310 nan 0.000 0.524 62 N N 0.962 119.489 118.700 -0.288 0.000 2.322 62 N HA 0.262 5.005 4.740 0.004 0.000 0.216 62 N C -0.916 174.338 175.510 -0.427 0.000 1.144 62 N CA 0.018 52.883 53.050 -0.309 0.000 0.830 62 N CB -0.058 38.250 38.487 -0.298 0.000 1.034 62 N HN 0.425 nan 8.380 nan 0.000 0.484 63 Y N 0.578 120.644 120.300 -0.390 0.000 2.344 63 Y HA 0.175 4.728 4.550 0.004 0.000 0.330 63 Y C 1.301 177.070 175.900 -0.218 0.000 1.330 63 Y CA -0.753 57.076 58.100 -0.452 0.000 1.479 63 Y CB 0.316 38.146 38.460 -1.050 0.000 1.428 63 Y HN -0.213 nan 8.280 nan 0.000 0.544 64 S N 0.432 116.199 115.700 0.112 0.000 2.562 64 S HA -0.002 4.471 4.470 0.004 0.000 0.281 64 S C 0.870 175.559 174.600 0.149 0.000 1.333 64 S CA -0.461 57.807 58.200 0.112 0.000 1.052 64 S CB 0.339 63.614 63.200 0.126 0.000 0.884 64 S HN 0.692 nan 8.310 nan 0.000 0.506 65 Q N 3.908 123.776 119.800 0.113 0.000 2.378 65 Q HA 0.112 4.455 4.340 0.004 0.000 0.205 65 Q C 0.086 176.170 176.000 0.141 0.000 0.954 65 Q CA 0.585 56.462 55.803 0.125 0.000 0.901 65 Q CB -0.269 28.523 28.738 0.091 0.000 0.981 65 Q HN 0.588 nan 8.270 nan 0.000 0.483 66 L N 1.429 122.730 121.223 0.130 0.000 2.417 66 L HA 0.480 4.823 4.340 0.004 0.000 0.268 66 L C 0.609 177.545 176.870 0.111 0.000 1.158 66 L CA 0.560 55.469 54.840 0.115 0.000 0.819 66 L CB 0.785 42.897 42.059 0.088 0.000 1.112 66 L HN 0.481 nan 8.230 nan 0.000 0.458 67 G N 1.272 110.095 108.800 0.039 0.000 2.675 67 G HA2 -0.180 3.783 3.960 0.004 0.000 0.686 67 G HA3 -0.180 3.783 3.960 0.004 0.000 0.686 67 G C 0.251 175.120 174.900 -0.052 0.000 1.215 67 G CA -0.290 44.790 45.100 -0.032 0.000 0.777 67 G HN 0.627 nan 8.290 nan 0.000 0.638 68 T N 0.796 115.255 114.554 -0.160 0.000 2.951 68 T HA -0.022 4.331 4.350 0.004 0.000 0.268 68 T C 1.962 176.686 174.700 0.039 0.000 1.073 68 T CA 1.984 64.023 62.100 -0.102 0.000 1.134 68 T CB -0.089 68.684 68.868 -0.159 0.000 0.884 68 T HN 0.648 nan 8.240 nan 0.000 0.479 69 F N 2.247 122.149 119.950 -0.081 0.000 2.325 69 F HA 0.156 4.686 4.527 0.004 0.000 0.299 69 F C 2.355 178.115 175.800 -0.067 0.000 1.090 69 F CA 0.355 58.295 58.000 -0.101 0.000 1.392 69 F CB -0.390 38.520 39.000 -0.150 0.000 1.053 69 F HN 0.160 nan 8.300 nan 0.000 0.521 70 A N 1.466 124.304 122.820 0.029 0.000 1.909 70 A HA -0.280 4.042 4.320 0.004 0.000 0.221 70 A C -0.147 177.432 177.584 -0.008 0.000 1.223 70 A CA 2.485 54.593 52.037 0.118 0.000 0.658 70 A CB -2.310 16.800 19.000 0.185 0.000 0.831 70 A HN 0.394 nan 8.150 nan 0.000 0.462 71 P HA -0.058 nan 4.420 nan 0.000 0.221 71 P C 1.329 178.542 177.300 -0.144 0.000 1.145 71 P CA 1.019 64.088 63.100 -0.052 0.000 0.795 71 P CB -0.157 31.521 31.700 -0.035 0.000 0.775 72 V N -2.252 117.395 119.914 -0.445 0.000 2.720 72 V HA -0.170 3.953 4.120 0.004 0.000 0.256 72 V C 1.843 177.793 176.094 -0.240 0.000 1.082 72 V CA 1.272 63.262 62.300 -0.516 0.000 1.101 72 V CB -1.405 29.792 31.823 -1.043 0.000 0.693 72 V HN 0.202 nan 8.190 nan 0.000 0.479 73 W N 0.299 121.507 121.300 -0.153 0.000 2.392 73 W HA -0.166 4.497 4.660 0.004 0.000 0.279 73 W C 2.220 178.854 176.519 0.192 0.000 1.225 73 W CA 1.142 58.533 57.345 0.077 0.000 1.233 73 W CB -0.188 29.296 29.460 0.038 0.000 1.122 73 W HN 0.291 nan 8.180 nan 0.000 0.561 74 D N -0.348 120.236 120.400 0.306 0.000 2.178 74 D HA -0.163 4.479 4.640 0.004 0.000 0.202 74 D C 2.009 178.438 176.300 0.216 0.000 0.974 74 D CA 1.250 55.384 54.000 0.223 0.000 0.841 74 D CB -0.011 40.866 40.800 0.128 0.000 0.953 74 D HN -0.112 nan 8.370 nan 0.000 0.478 75 V N 0.021 120.047 119.914 0.187 0.000 2.343 75 V HA -0.226 3.897 4.120 0.004 0.000 0.247 75 V C 2.001 178.263 176.094 0.279 0.000 1.051 75 V CA 1.378 63.757 62.300 0.133 0.000 1.036 75 V CB -0.729 31.061 31.823 -0.054 0.000 0.654 75 V HN 0.203 nan 8.190 nan 0.000 0.451 76 F N 0.589 120.741 119.950 0.336 0.000 2.134 76 F HA -0.165 4.364 4.527 0.004 0.000 0.299 76 F C 2.492 178.442 175.800 0.250 0.000 1.097 76 F CA 2.187 60.410 58.000 0.371 0.000 1.264 76 F CB -0.431 38.842 39.000 0.455 0.000 1.001 76 F HN 0.029 nan 8.300 nan 0.000 0.479 77 K N 0.235 120.892 120.400 0.428 0.000 2.026 77 K HA -0.187 4.136 4.320 0.004 0.000 0.208 77 K C 2.108 178.813 176.600 0.175 0.000 1.048 77 K CA 2.042 58.486 56.287 0.262 0.000 0.929 77 K CB -0.370 32.259 32.500 0.216 0.000 0.713 77 K HN 0.390 nan 8.250 nan 0.000 0.439 78 T N -1.771 112.882 114.554 0.165 0.000 2.857 78 T HA -0.010 4.343 4.350 0.004 0.000 0.266 78 T C 2.138 176.902 174.700 0.108 0.000 1.048 78 T CA 1.465 63.634 62.100 0.115 0.000 1.139 78 T CB -0.182 68.744 68.868 0.097 0.000 0.874 78 T HN 0.060 nan 8.240 nan 0.000 0.455 79 S N 1.495 117.279 115.700 0.140 0.000 2.368 79 S HA -0.058 4.414 4.470 0.004 0.000 0.224 79 S C 2.347 176.977 174.600 0.049 0.000 1.029 79 S CA 1.531 59.795 58.200 0.106 0.000 0.988 79 S CB -0.779 62.523 63.200 0.169 0.000 0.838 79 S HN 0.679 nan 8.310 nan 0.000 0.462 80 T N 1.981 116.572 114.554 0.062 0.000 2.867 80 T HA -0.034 4.319 4.350 0.004 0.000 0.268 80 T C 1.634 176.367 174.700 0.055 0.000 1.057 80 T CA 0.935 63.068 62.100 0.054 0.000 1.136 80 T CB -0.198 68.727 68.868 0.094 0.000 0.874 80 T HN 0.445 nan 8.240 nan 0.000 0.466 81 E N 0.956 121.195 120.200 0.065 0.000 2.072 81 E HA -0.094 4.258 4.350 0.004 0.000 0.191 81 E C 2.332 178.962 176.600 0.050 0.000 0.985 81 E CA 0.908 57.339 56.400 0.053 0.000 0.801 81 E CB 0.018 29.751 29.700 0.054 0.000 0.750 81 E HN 0.418 nan 8.360 nan 0.000 0.452 82 K N 0.416 120.844 120.400 0.048 0.000 2.057 82 K HA -0.102 4.221 4.320 0.004 0.000 0.206 82 K C 2.250 178.875 176.600 0.041 0.000 1.050 82 K CA 0.657 56.965 56.287 0.035 0.000 0.935 82 K CB -0.097 32.417 32.500 0.024 0.000 0.715 82 K HN 0.113 nan 8.250 nan 0.000 0.439 83 L N 0.645 121.903 121.223 0.057 0.000 2.012 83 L HA -0.238 4.104 4.340 0.004 0.000 0.210 83 L C 2.519 179.534 176.870 0.242 0.000 1.073 83 L CA 1.299 56.215 54.840 0.127 0.000 0.748 83 L CB -0.448 41.695 42.059 0.139 0.000 0.891 83 L HN 0.218 nan 8.230 nan 0.000 0.431 84 A N -0.092 122.818 122.820 0.149 0.000 1.908 84 A HA -0.230 4.093 4.320 0.004 0.000 0.218 84 A C 1.957 179.630 177.584 0.149 0.000 1.181 84 A CA 2.027 54.145 52.037 0.136 0.000 0.627 84 A CB -0.577 18.452 19.000 0.048 0.000 0.818 84 A HN 0.493 nan 8.150 nan 0.000 0.445 85 N N -0.298 118.460 118.700 0.097 0.000 2.270 85 N HA -0.104 4.639 4.740 0.004 0.000 0.181 85 N C 1.632 177.175 175.510 0.055 0.000 1.016 85 N CA 1.371 54.461 53.050 0.066 0.000 0.870 85 N CB -0.851 37.659 38.487 0.039 0.000 0.979 85 N HN 0.527 nan 8.380 nan 0.000 0.431 86 C N 0.479 119.806 119.300 0.045 0.000 2.429 86 C HA -0.065 4.398 4.460 0.004 0.000 0.277 86 C C 2.460 177.405 174.990 -0.075 0.000 1.262 86 C CA 0.319 59.310 59.018 -0.044 0.000 1.733 86 C CB -1.167 26.502 27.740 -0.119 0.000 2.010 86 C HN 0.541 nan 8.230 nan 0.000 0.483 87 H N -0.563 118.542 119.070 0.058 0.000 2.428 87 H HA -0.048 4.511 4.556 0.004 0.000 0.296 87 H C 2.122 177.483 175.328 0.055 0.000 1.062 87 H CA 1.194 57.285 56.048 0.071 0.000 1.350 87 H CB -0.245 29.621 29.762 0.172 0.000 1.403 87 H HN 0.353 nan 8.280 nan 0.000 0.533 88 L N 1.201 122.518 121.223 0.158 0.000 2.156 88 L HA -0.102 4.241 4.340 0.004 0.000 0.208 88 L C 1.918 178.819 176.870 0.051 0.000 1.095 88 L CA 1.406 56.302 54.840 0.092 0.000 0.770 88 L CB -0.226 41.877 42.059 0.073 0.000 0.914 88 L HN 0.014 nan 8.230 nan 0.000 0.439 89 D N -1.061 119.358 120.400 0.033 0.000 2.178 89 D HA -0.191 4.451 4.640 0.004 0.000 0.202 89 D C 2.079 178.380 176.300 0.002 0.000 0.974 89 D CA 0.886 54.892 54.000 0.010 0.000 0.841 89 D CB 0.039 40.835 40.800 -0.006 0.000 0.953 89 D HN 0.278 nan 8.370 nan 0.000 0.478 90 L N -0.144 121.077 121.223 -0.004 0.000 2.056 90 L HA -0.071 4.272 4.340 0.004 0.000 0.207 90 L C 2.249 179.126 176.870 0.013 0.000 1.078 90 L CA 1.174 56.010 54.840 -0.007 0.000 0.749 90 L CB -0.539 41.503 42.059 -0.028 0.000 0.901 90 L HN -0.066 nan 8.230 nan 0.000 0.433 91 V N 0.214 120.146 119.914 0.031 0.000 2.282 91 V HA -0.305 3.818 4.120 0.004 0.000 0.249 91 V C 2.804 178.910 176.094 0.021 0.000 1.057 91 V CA 1.913 64.232 62.300 0.031 0.000 1.032 91 V CB -0.841 31.008 31.823 0.043 0.000 0.645 91 V HN 0.453 nan 8.190 nan 0.000 0.447 92 R N 0.291 120.803 120.500 0.019 0.000 2.096 92 R HA -0.111 4.231 4.340 0.004 0.000 0.235 92 R C 2.240 178.547 176.300 0.011 0.000 1.127 92 R CA 1.193 57.302 56.100 0.015 0.000 0.968 92 R CB -0.488 29.820 30.300 0.013 0.000 0.861 92 R HN 0.543 nan 8.270 nan 0.000 0.440 93 K N 0.490 120.895 120.400 0.008 0.000 2.103 93 K HA 0.033 4.356 4.320 0.004 0.000 0.204 93 K C 2.224 178.829 176.600 0.008 0.000 1.052 93 K CA 0.747 57.037 56.287 0.004 0.000 0.945 93 K CB -0.050 32.449 32.500 -0.002 0.000 0.722 93 K HN 0.108 nan 8.250 nan 0.000 0.443 94 L N 0.887 122.117 121.223 0.011 0.000 2.156 94 L HA -0.163 4.180 4.340 0.004 0.000 0.208 94 L C 2.282 179.163 176.870 0.019 0.000 1.095 94 L CA 1.135 55.984 54.840 0.016 0.000 0.770 94 L CB -0.304 41.764 42.059 0.015 0.000 0.914 94 L HN 0.218 nan 8.230 nan 0.000 0.439 95 Q N -0.435 119.375 119.800 0.017 0.000 2.291 95 Q HA -0.151 4.191 4.340 0.004 0.000 0.205 95 Q C 1.943 177.954 176.000 0.019 0.000 0.970 95 Q CA 0.780 56.594 55.803 0.018 0.000 0.876 95 Q CB 0.170 28.918 28.738 0.016 0.000 0.935 95 Q HN 0.381 nan 8.270 nan 0.000 0.455 96 E N 0.351 120.560 120.200 0.016 0.000 2.216 96 E HA -0.068 4.284 4.350 0.004 0.000 0.192 96 E C 1.898 178.509 176.600 0.018 0.000 0.988 96 E CA 0.568 56.977 56.400 0.015 0.000 0.834 96 E CB 0.142 29.848 29.700 0.010 0.000 0.772 96 E HN 0.387 nan 8.360 nan 0.000 0.479 97 L N 0.272 121.506 121.223 0.018 0.000 2.072 97 L HA -0.072 4.271 4.340 0.004 0.000 0.205 97 L C 2.405 179.295 176.870 0.033 0.000 1.079 97 L CA 0.659 55.510 54.840 0.019 0.000 0.752 97 L CB -0.334 41.734 42.059 0.016 0.000 0.906 97 L HN 0.061 nan 8.230 nan 0.000 0.436 98 I N -0.154 120.438 120.570 0.037 0.000 2.315 98 I HA -0.334 3.839 4.170 0.004 0.000 0.251 98 I C 2.446 178.591 176.117 0.046 0.000 1.125 98 I CA 1.435 62.762 61.300 0.044 0.000 1.392 98 I CB -0.341 37.682 38.000 0.037 0.000 1.065 98 I HN 0.214 nan 8.210 nan 0.000 0.424 99 K N 0.835 121.259 120.400 0.039 0.000 2.025 99 K HA -0.204 4.119 4.320 0.004 0.000 0.207 99 K C 2.032 178.664 176.600 0.053 0.000 1.049 99 K CA 1.803 58.114 56.287 0.040 0.000 0.933 99 K CB -0.151 32.367 32.500 0.030 0.000 0.714 99 K HN 0.515 nan 8.250 nan 0.000 0.438 100 E N 0.553 120.787 120.200 0.056 0.000 2.216 100 E HA -0.081 4.271 4.350 0.004 0.000 0.192 100 E C 1.763 178.436 176.600 0.123 0.000 0.988 100 E CA 0.651 57.098 56.400 0.079 0.000 0.834 100 E CB -0.063 29.671 29.700 0.056 0.000 0.772 100 E HN -0.069 nan 8.360 nan 0.000 0.479 101 V N 1.408 121.385 119.914 0.105 0.000 2.307 101 V HA -0.237 3.885 4.120 0.004 0.000 0.245 101 V C 2.351 178.550 176.094 0.175 0.000 1.045 101 V CA 2.154 64.544 62.300 0.149 0.000 1.024 101 V CB -0.495 31.390 31.823 0.103 0.000 0.651 101 V HN 0.304 nan 8.190 nan 0.000 0.449 102 Q N -0.605 119.259 119.800 0.107 0.000 2.297 102 Q HA -0.155 4.187 4.340 0.004 0.000 0.204 102 Q C 2.259 178.294 176.000 0.059 0.000 0.962 102 Q CA 1.000 56.846 55.803 0.072 0.000 0.879 102 Q CB -0.060 28.706 28.738 0.047 0.000 0.947 102 Q HN 0.541 nan 8.270 nan 0.000 0.462 103 K N -0.134 120.315 120.400 0.083 0.000 2.167 103 K HA -0.157 4.165 4.320 0.004 0.000 0.203 103 K C 1.800 178.453 176.600 0.089 0.000 1.052 103 K CA 0.744 57.073 56.287 0.070 0.000 0.956 103 K CB 0.029 32.574 32.500 0.075 0.000 0.735 103 K HN 0.175 nan 8.250 nan 0.000 0.451 104 Y N 0.381 120.693 120.300 0.020 0.000 2.314 104 Y HA 0.021 4.574 4.550 0.004 0.000 0.293 104 Y C 1.864 177.754 175.900 -0.017 0.000 1.129 104 Y CA 1.621 59.726 58.100 0.009 0.000 1.201 104 Y CB -0.476 38.029 38.460 0.076 0.000 0.999 104 Y HN 0.058 nan 8.280 nan 0.000 0.541 105 G N 0.396 109.159 108.800 -0.062 0.000 2.408 105 G HA2 -0.273 3.689 3.960 0.004 0.000 0.217 105 G HA3 -0.273 3.689 3.960 0.004 0.000 0.217 105 G C 1.444 176.224 174.900 -0.200 0.000 1.150 105 G CA 0.937 45.943 45.100 -0.158 0.000 0.776 105 G HN 0.664 nan 8.290 nan 0.000 0.542 106 E N 0.957 121.081 120.200 -0.126 0.000 2.299 106 E HA -0.047 4.306 4.350 0.004 0.000 0.193 106 E C 2.021 178.537 176.600 -0.141 0.000 0.998 106 E CA 1.083 57.415 56.400 -0.112 0.000 0.851 106 E CB -0.324 29.342 29.700 -0.056 0.000 0.795 106 E HN 0.697 nan 8.360 nan 0.000 0.492 107 E N 0.947 121.046 120.200 -0.169 0.000 2.442 107 E HA -0.090 4.263 4.350 0.004 0.000 0.195 107 E C 2.002 178.446 176.600 -0.259 0.000 1.030 107 E CA 0.036 56.337 56.400 -0.167 0.000 0.869 107 E CB -0.006 29.627 29.700 -0.111 0.000 0.857 107 E HN 0.272 nan 8.360 nan 0.000 0.505 108 Q N 0.820 120.366 119.800 -0.423 0.000 2.079 108 Q HA -0.093 4.249 4.340 0.004 0.000 0.200 108 Q C 2.340 178.006 176.000 -0.556 0.000 0.974 108 Q CA 1.679 57.135 55.803 -0.578 0.000 0.840 108 Q CB 0.136 28.416 28.738 -0.764 0.000 0.898 108 Q HN 0.255 nan 8.270 nan 0.000 0.430 109 V N 1.348 121.035 119.914 -0.379 0.000 2.392 109 V HA -0.284 3.838 4.120 0.004 0.000 0.249 109 V C 2.008 178.033 176.094 -0.114 0.000 1.059 109 V CA 1.779 63.941 62.300 -0.230 0.000 1.051 109 V CB -0.472 31.262 31.823 -0.149 0.000 0.658 109 V HN 0.294 nan 8.190 nan 0.000 0.455 110 K N 0.938 121.273 120.400 -0.109 0.000 2.025 110 K HA -0.129 4.193 4.320 0.004 0.000 0.207 110 K C 2.453 179.044 176.600 -0.016 0.000 1.049 110 K CA 1.763 58.019 56.287 -0.052 0.000 0.933 110 K CB -0.352 32.115 32.500 -0.055 0.000 0.714 110 K HN 0.638 nan 8.250 nan 0.000 0.438 111 S N 0.147 115.835 115.700 -0.020 0.000 2.436 111 S HA -0.099 4.373 4.470 0.004 0.000 0.228 111 S C 1.773 176.452 174.600 0.131 0.000 1.014 111 S CA 0.644 58.869 58.200 0.042 0.000 0.950 111 S CB -0.531 62.691 63.200 0.036 0.000 0.784 111 S HN 0.356 nan 8.310 nan 0.000 0.504 112 H N 1.266 120.301 119.070 -0.059 0.000 2.357 112 H HA 0.111 4.670 4.556 0.005 0.000 0.301 112 H C 2.090 177.425 175.328 0.013 0.000 1.082 112 H CA 1.179 57.198 56.048 -0.048 0.000 1.342 112 H CB 0.050 29.745 29.762 -0.111 0.000 1.389 112 H HN 0.400 nan 8.280 nan 0.000 0.511 113 K N 0.906 121.388 120.400 0.136 0.000 2.148 113 K HA -0.112 4.210 4.320 0.004 0.000 0.204 113 K C 2.183 178.830 176.600 0.080 0.000 1.050 113 K CA 0.583 56.931 56.287 0.101 0.000 0.942 113 K CB 0.093 32.629 32.500 0.060 0.000 0.724 113 K HN 0.163 nan 8.250 nan 0.000 0.446 114 K N 0.589 121.025 120.400 0.059 0.000 2.057 114 K HA -0.098 4.225 4.320 0.004 0.000 0.206 114 K C 1.776 178.396 176.600 0.033 0.000 1.050 114 K CA 1.534 57.843 56.287 0.036 0.000 0.935 114 K CB 0.081 32.594 32.500 0.021 0.000 0.715 114 K HN 0.010 nan 8.250 nan 0.000 0.439 115 T N 1.298 115.875 114.554 0.038 0.000 2.821 115 T HA -0.136 4.217 4.350 0.004 0.000 0.267 115 T C 1.706 176.442 174.700 0.060 0.000 1.046 115 T CA 1.299 63.402 62.100 0.005 0.000 1.139 115 T CB -0.082 68.761 68.868 -0.040 0.000 0.871 115 T HN 0.318 nan 8.240 nan 0.000 0.454 116 K N 1.181 121.672 120.400 0.152 0.000 2.032 116 K HA -0.181 4.142 4.320 0.004 0.000 0.209 116 K C 2.048 178.700 176.600 0.088 0.000 1.048 116 K CA 1.654 58.052 56.287 0.185 0.000 0.927 116 K CB -0.070 32.569 32.500 0.233 0.000 0.712 116 K HN 0.397 nan 8.250 nan 0.000 0.441 117 E N 0.008 120.245 120.200 0.061 0.000 2.285 117 E HA -0.110 4.243 4.350 0.004 0.000 0.194 117 E C 1.748 178.358 176.600 0.017 0.000 0.997 117 E CA 0.654 57.074 56.400 0.032 0.000 0.845 117 E CB 0.218 29.934 29.700 0.026 0.000 0.782 117 E HN 0.388 nan 8.360 nan 0.000 0.491 118 E N 0.219 120.427 120.200 0.012 0.000 2.107 118 E HA -0.084 4.269 4.350 0.004 0.000 0.191 118 E C 0.774 177.367 176.600 -0.011 0.000 0.982 118 E CA 1.094 57.488 56.400 -0.010 0.000 0.809 118 E CB 0.487 30.168 29.700 -0.031 0.000 0.756 118 E HN 0.122 nan 8.360 nan 0.000 0.459 119 V N -2.250 117.672 119.914 0.014 0.000 2.592 119 V HA 0.540 4.663 4.120 0.004 0.000 0.278 119 V C 0.596 176.734 176.094 0.073 0.000 1.087 119 V CA -0.008 62.319 62.300 0.046 0.000 1.282 119 V CB 0.495 32.361 31.823 0.071 0.000 1.543 119 V HN 0.075 nan 8.190 nan 0.000 0.606 120 A N 1.416 124.241 122.820 0.008 0.000 2.081 120 A HA 0.359 4.682 4.320 0.004 0.000 0.214 120 A C 2.090 179.614 177.584 -0.101 0.000 1.158 120 A CA 1.265 53.280 52.037 -0.038 0.000 0.724 120 A CB -0.370 18.618 19.000 -0.021 0.000 0.826 120 A HN 0.865 nan 8.150 nan 0.000 0.463 121 G N -0.619 108.134 108.800 -0.078 0.000 2.422 121 G HA2 -0.090 3.872 3.960 0.004 0.000 0.218 121 G HA3 -0.090 3.872 3.960 0.004 0.000 0.218 121 G C 1.439 176.266 174.900 -0.121 0.000 1.140 121 G CA 1.591 46.643 45.100 -0.079 0.000 0.775 121 G HN 0.427 nan 8.290 nan 0.000 0.545 122 T N 1.038 115.485 114.554 -0.178 0.000 2.904 122 T HA -0.046 4.307 4.350 0.004 0.000 0.267 122 T C 2.185 176.548 174.700 -0.563 0.000 1.059 122 T CA 0.849 62.796 62.100 -0.256 0.000 1.137 122 T CB -0.065 68.705 68.868 -0.164 0.000 0.879 122 T HN 0.147 nan 8.240 nan 0.000 0.467 123 L N 1.503 122.242 121.223 -0.805 0.000 2.093 123 L HA 0.022 4.364 4.340 0.004 0.000 0.208 123 L C 2.277 178.958 176.870 -0.316 0.000 1.085 123 L CA 1.740 56.121 54.840 -0.765 0.000 0.755 123 L CB -0.538 41.218 42.059 -0.505 0.000 0.904 123 L HN 0.188 nan 8.230 nan 0.000 0.435 124 E N -0.431 119.646 120.200 -0.206 0.000 2.110 124 E HA -0.197 4.155 4.350 0.004 0.000 0.193 124 E C 2.149 178.704 176.600 -0.076 0.000 0.988 124 E CA 1.041 57.376 56.400 -0.108 0.000 0.804 124 E CB -0.259 29.397 29.700 -0.073 0.000 0.745 124 E HN 0.657 nan 8.360 nan 0.000 0.458 125 A N 0.848 123.633 122.820 -0.058 0.000 1.972 125 A HA -0.128 4.194 4.320 0.004 0.000 0.219 125 A C 2.413 180.004 177.584 0.012 0.000 1.169 125 A CA 1.013 53.071 52.037 0.036 0.000 0.635 125 A CB -0.371 18.714 19.000 0.143 0.000 0.810 125 A HN 0.107 nan 8.150 nan 0.000 0.446 126 V N -0.404 119.484 119.914 -0.043 0.000 2.453 126 V HA -0.249 3.873 4.120 0.004 0.000 0.247 126 V C 2.507 178.528 176.094 -0.121 0.000 1.048 126 V CA 2.025 64.248 62.300 -0.128 0.000 1.049 126 V CB -0.804 30.982 31.823 -0.061 0.000 0.672 126 V HN 0.634 nan 8.190 nan 0.000 0.457 127 Q N -0.342 119.405 119.800 -0.087 0.000 2.172 127 Q HA -0.130 4.212 4.340 0.004 0.000 0.200 127 Q C 2.312 178.283 176.000 -0.048 0.000 0.964 127 Q CA 1.866 57.633 55.803 -0.060 0.000 0.855 127 Q CB -0.256 28.452 28.738 -0.050 0.000 0.918 127 Q HN 0.629 nan 8.270 nan 0.000 0.444 128 T N 1.563 116.089 114.554 -0.047 0.000 2.732 128 T HA -0.123 4.229 4.350 0.004 0.000 0.261 128 T C 1.946 176.631 174.700 -0.025 0.000 1.040 128 T CA 1.466 63.553 62.100 -0.023 0.000 1.145 128 T CB -0.271 68.591 68.868 -0.010 0.000 0.866 128 T HN 0.415 nan 8.240 nan 0.000 0.427 129 I N 0.596 121.122 120.570 -0.073 0.000 2.454 129 I HA -0.069 4.104 4.170 0.004 0.000 0.254 129 I C 2.356 178.451 176.117 -0.036 0.000 1.156 129 I CA 1.473 62.727 61.300 -0.077 0.000 1.433 129 I CB -0.684 37.176 38.000 -0.234 0.000 1.082 129 I HN 0.142 nan 8.210 nan 0.000 0.432 130 Q N 0.547 120.306 119.800 -0.070 0.000 2.187 130 Q HA -0.139 4.203 4.340 0.004 0.000 0.199 130 Q C 2.376 178.358 176.000 -0.029 0.000 0.957 130 Q CA 1.370 57.144 55.803 -0.048 0.000 0.857 130 Q CB -0.008 28.696 28.738 -0.057 0.000 0.929 130 Q HN 0.639 nan 8.270 nan 0.000 0.453 131 S N -0.231 115.456 115.700 -0.022 0.000 2.387 131 S HA -0.052 4.420 4.470 0.004 0.000 0.226 131 S C 1.788 176.377 174.600 -0.020 0.000 1.026 131 S CA 0.721 58.912 58.200 -0.015 0.000 0.972 131 S CB -0.086 63.114 63.200 0.000 0.000 0.814 131 S HN 0.411 nan 8.310 nan 0.000 0.477 132 I N 0.864 121.442 120.570 0.014 0.000 2.277 132 I HA -0.100 4.072 4.170 0.004 0.000 0.243 132 I C 2.497 178.595 176.117 -0.031 0.000 1.094 132 I CA 1.313 62.632 61.300 0.031 0.000 1.393 132 I CB -0.706 37.382 38.000 0.147 0.000 1.078 132 I HN 0.277 nan 8.210 nan 0.000 0.417 133 T N 0.216 114.788 114.554 0.030 0.000 2.759 133 T HA -0.238 4.115 4.350 0.004 0.000 0.269 133 T C 1.849 176.491 174.700 -0.096 0.000 1.042 133 T CA 1.344 63.423 62.100 -0.035 0.000 1.140 133 T CB -0.265 68.613 68.868 0.017 0.000 0.864 133 T HN 0.388 nan 8.240 nan 0.000 0.455 134 Q N 0.423 120.172 119.800 -0.085 0.000 2.079 134 Q HA 0.043 4.386 4.340 0.004 0.000 0.200 134 Q C 2.727 178.635 176.000 -0.153 0.000 0.974 134 Q CA 1.342 57.088 55.803 -0.094 0.000 0.840 134 Q CB -0.265 28.433 28.738 -0.067 0.000 0.898 134 Q HN 0.575 nan 8.270 nan 0.000 0.430 135 A N 0.509 123.184 122.820 -0.242 0.000 1.968 135 A HA -0.124 4.199 4.320 0.004 0.000 0.217 135 A C 1.964 179.172 177.584 -0.626 0.000 1.169 135 A CA 0.774 52.533 52.037 -0.463 0.000 0.638 135 A CB -0.375 18.238 19.000 -0.644 0.000 0.812 135 A HN 0.338 nan 8.150 nan 0.000 0.446 136 L N -0.693 120.264 121.223 -0.444 0.000 2.109 136 L HA -0.100 4.242 4.340 0.004 0.000 0.207 136 L C 2.351 179.189 176.870 -0.054 0.000 1.086 136 L CA 2.437 57.148 54.840 -0.215 0.000 0.760 136 L CB -0.500 41.467 42.059 -0.153 0.000 0.910 136 L HN 0.433 nan 8.230 nan 0.000 0.437 137 Q N -0.521 119.222 119.800 -0.095 0.000 2.172 137 Q HA -0.145 4.197 4.340 0.004 0.000 0.200 137 Q C 2.091 178.060 176.000 -0.052 0.000 0.964 137 Q CA 1.454 57.225 55.803 -0.053 0.000 0.855 137 Q CB -0.064 28.637 28.738 -0.062 0.000 0.918 137 Q HN 0.296 nan 8.270 nan 0.000 0.444 138 K N -0.108 120.242 120.400 -0.084 0.000 2.057 138 K HA -0.067 4.255 4.320 0.004 0.000 0.207 138 K C 2.156 178.740 176.600 -0.026 0.000 1.049 138 K CA 1.496 57.745 56.287 -0.062 0.000 0.931 138 K CB -0.326 32.125 32.500 -0.082 0.000 0.714 138 K HN 0.417 nan 8.250 nan 0.000 0.440 139 S N 0.778 116.475 115.700 -0.005 0.000 2.414 139 S HA -0.073 4.400 4.470 0.004 0.000 0.227 139 S C 2.031 176.620 174.600 -0.019 0.000 1.022 139 S CA 0.855 59.117 58.200 0.102 0.000 0.958 139 S CB 0.019 63.413 63.200 0.323 0.000 0.797 139 S HN 0.230 nan 8.310 nan 0.000 0.493 140 K N 1.367 121.732 120.400 -0.058 0.000 2.057 140 K HA -0.087 4.235 4.320 0.004 0.000 0.206 140 K C 2.075 178.586 176.600 -0.149 0.000 1.050 140 K CA 1.539 57.673 56.287 -0.255 0.000 0.935 140 K CB -0.176 32.311 32.500 -0.022 0.000 0.715 140 K HN 0.516 nan 8.250 nan 0.000 0.439 141 E N 0.072 120.227 120.200 -0.076 0.000 2.150 141 E HA -0.177 4.176 4.350 0.004 0.000 0.193 141 E C 1.782 178.347 176.600 -0.058 0.000 0.985 141 E CA 1.085 57.448 56.400 -0.061 0.000 0.814 141 E CB -0.056 29.618 29.700 -0.043 0.000 0.752 141 E HN 0.310 nan 8.360 nan 0.000 0.466 142 N N 0.296 118.975 118.700 -0.036 0.000 2.109 142 N HA -0.215 4.527 4.740 0.004 0.000 0.188 142 N C 1.758 177.259 175.510 -0.014 0.000 1.034 142 N CA 1.159 54.203 53.050 -0.011 0.000 0.846 142 N CB -0.293 38.212 38.487 0.030 0.000 1.010 142 N HN 0.161 nan 8.380 nan 0.000 0.425 143 Y N 0.966 121.170 120.300 -0.159 0.000 2.207 143 Y HA -0.111 4.439 4.550 0.000 0.000 0.287 143 Y C 1.752 177.556 175.900 -0.161 0.000 1.156 143 Y CA 1.730 59.722 58.100 -0.179 0.000 1.182 143 Y CB -0.532 37.724 38.460 -0.339 0.000 0.979 143 Y HN 0.165 nan 8.280 nan 0.000 0.521 144 N N 0.494 119.003 118.700 -0.318 0.000 2.188 144 N HA -0.115 4.628 4.740 0.004 0.000 0.184 144 N C 1.964 177.332 175.510 -0.237 0.000 1.018 144 N CA 1.343 54.192 53.050 -0.334 0.000 0.858 144 N CB -0.597 37.783 38.487 -0.179 0.000 0.989 144 N HN 0.538 nan 8.380 nan 0.000 0.426 145 A N 1.506 124.232 122.820 -0.157 0.000 1.969 145 A HA -0.067 4.256 4.320 0.004 0.000 0.218 145 A C 2.050 179.567 177.584 -0.113 0.000 1.169 145 A CA 1.035 53.006 52.037 -0.109 0.000 0.635 145 A CB -0.076 18.882 19.000 -0.069 0.000 0.810 145 A HN 0.066 nan 8.150 nan 0.000 0.445 146 K N -0.643 119.676 120.400 -0.135 0.000 2.217 146 K HA -0.038 4.284 4.320 0.004 0.000 0.202 146 K C 1.836 178.340 176.600 -0.159 0.000 1.051 146 K CA 1.063 57.281 56.287 -0.116 0.000 0.952 146 K CB -0.761 31.692 32.500 -0.079 0.000 0.736 146 K HN 0.525 nan 8.250 nan 0.000 0.453 147 C N 0.522 119.666 119.300 -0.260 0.000 2.485 147 C HA 0.042 4.504 4.460 0.004 0.000 0.277 147 C C 2.739 177.635 174.990 -0.157 0.000 1.376 147 C CA 0.040 58.910 59.018 -0.246 0.000 1.759 147 C CB -0.446 27.062 27.740 -0.387 0.000 1.970 147 C HN 0.141 nan 8.230 nan 0.000 0.509 148 V N 0.695 120.524 119.914 -0.141 0.000 2.453 148 V HA -0.142 3.981 4.120 0.004 0.000 0.247 148 V C 2.483 178.533 176.094 -0.072 0.000 1.048 148 V CA 2.155 64.398 62.300 -0.094 0.000 1.049 148 V CB -0.508 31.265 31.823 -0.084 0.000 0.672 148 V HN 0.473 nan 8.190 nan 0.000 0.457 149 E N 0.097 120.254 120.200 -0.072 0.000 2.152 149 E HA -0.225 4.128 4.350 0.004 0.000 0.192 149 E C 2.121 178.692 176.600 -0.049 0.000 0.983 149 E CA 1.183 57.552 56.400 -0.053 0.000 0.818 149 E CB -0.202 29.470 29.700 -0.046 0.000 0.758 149 E HN 0.584 nan 8.360 nan 0.000 0.467 150 Q N 0.287 120.050 119.800 -0.062 0.000 2.084 150 Q HA -0.136 4.206 4.340 0.004 0.000 0.202 150 Q C 1.824 177.797 176.000 -0.045 0.000 0.978 150 Q CA 1.618 57.390 55.803 -0.052 0.000 0.844 150 Q CB -0.012 28.687 28.738 -0.065 0.000 0.898 150 Q HN 0.209 nan 8.270 nan 0.000 0.426 151 E N -0.176 119.993 120.200 -0.053 0.000 2.107 151 E HA -0.137 4.216 4.350 0.004 0.000 0.191 151 E C 1.971 178.550 176.600 -0.034 0.000 0.982 151 E CA 0.701 57.075 56.400 -0.043 0.000 0.809 151 E CB -0.166 29.505 29.700 -0.048 0.000 0.756 151 E HN 0.350 nan 8.360 nan 0.000 0.459 152 R N 0.586 121.064 120.500 -0.036 0.000 2.075 152 R HA -0.045 4.297 4.340 0.004 0.000 0.232 152 R C 2.421 178.707 176.300 -0.023 0.000 1.126 152 R CA 0.824 56.907 56.100 -0.029 0.000 0.963 152 R CB -0.101 30.181 30.300 -0.030 0.000 0.858 152 R HN 0.116 nan 8.270 nan 0.000 0.435 153 L N 0.136 121.345 121.223 -0.024 0.000 2.313 153 L HA -0.049 4.294 4.340 0.004 0.000 0.214 153 L C 2.286 179.146 176.870 -0.016 0.000 1.119 153 L CA 0.971 55.800 54.840 -0.019 0.000 0.809 153 L CB -0.120 41.929 42.059 -0.018 0.000 0.933 153 L HN 0.123 nan 8.230 nan 0.000 0.449 154 K N -0.198 120.191 120.400 -0.018 0.000 2.076 154 K HA -0.068 4.255 4.320 0.004 0.000 0.204 154 K C 2.063 178.655 176.600 -0.014 0.000 1.051 154 K CA 0.676 56.954 56.287 -0.015 0.000 0.949 154 K CB 0.141 32.631 32.500 -0.017 0.000 0.726 154 K HN 0.058 nan 8.250 nan 0.000 0.443 155 K N 1.093 121.483 120.400 -0.016 0.000 2.211 155 K HA -0.129 4.194 4.320 0.004 0.000 0.203 155 K C 1.678 178.271 176.600 -0.012 0.000 1.050 155 K CA 1.314 57.592 56.287 -0.014 0.000 0.945 155 K CB 0.110 32.600 32.500 -0.016 0.000 0.732 155 K HN 0.310 nan 8.250 nan 0.000 0.451 156 E N -0.346 119.846 120.200 -0.012 0.000 2.216 156 E HA 0.070 4.423 4.350 0.004 0.000 0.192 156 E C 0.209 176.803 176.600 -0.009 0.000 0.973 156 E CA 0.224 56.618 56.400 -0.011 0.000 0.851 156 E CB 0.340 30.033 29.700 -0.011 0.000 0.804 156 E HN 0.320 nan 8.360 nan 0.000 0.477 157 G N 0.908 109.703 108.800 -0.010 0.000 3.172 157 G HA2 0.104 4.067 3.960 0.004 0.000 0.686 157 G HA3 0.104 4.067 3.960 0.004 0.000 0.686 157 G C -0.553 174.342 174.900 -0.007 0.000 1.009 157 G CA -0.343 44.752 45.100 -0.008 0.000 0.787 157 G HN 0.419 nan 8.290 nan 0.000 0.559 158 A N 1.595 124.411 122.820 -0.007 0.000 2.733 158 A HA 1.018 5.341 4.320 0.004 0.000 0.299 158 A C 0.405 177.986 177.584 -0.005 0.000 1.252 158 A CA 0.373 52.406 52.037 -0.006 0.000 0.677 158 A CB 0.628 19.624 19.000 -0.007 0.000 1.361 158 A HN 1.796 nan 8.150 nan 0.000 0.528 159 T N 0.937 115.488 114.554 -0.004 0.000 2.913 159 T HA 0.261 4.614 4.350 0.004 0.000 0.287 159 T C 0.864 175.563 174.700 -0.003 0.000 1.008 159 T CA -0.457 61.641 62.100 -0.003 0.000 1.067 159 T CB 1.100 69.967 68.868 -0.003 0.000 0.996 159 T HN 0.492 nan 8.240 nan 0.000 0.513 160 Q N 0.916 120.714 119.800 -0.002 0.000 2.170 160 Q HA -0.086 4.257 4.340 0.004 0.000 0.203 160 Q C 2.265 178.265 176.000 -0.000 0.000 0.976 160 Q CA 1.253 57.056 55.803 -0.001 0.000 0.858 160 Q CB -0.125 28.612 28.738 -0.000 0.000 0.907 160 Q HN 0.549 nan 8.270 nan 0.000 0.433 161 R N 0.743 121.242 120.500 -0.000 0.000 2.153 161 R HA -0.072 4.271 4.340 0.004 0.000 0.218 161 R C 1.657 177.957 176.300 -0.000 0.000 1.072 161 R CA 0.784 56.885 56.100 0.000 0.000 0.990 161 R CB 0.253 30.553 30.300 0.000 0.000 0.889 161 R HN 0.270 nan 8.270 nan 0.000 0.452 162 E N 0.042 120.241 120.200 -0.001 0.000 2.208 162 E HA -0.135 4.218 4.350 0.004 0.000 0.193 162 E C 1.818 178.417 176.600 -0.003 0.000 0.988 162 E CA 0.902 57.300 56.400 -0.002 0.000 0.828 162 E CB 0.067 29.764 29.700 -0.004 0.000 0.763 162 E HN 0.395 nan 8.360 nan 0.000 0.478 163 I N 1.302 121.870 120.570 -0.003 0.000 2.252 163 I HA -0.232 3.941 4.170 0.004 0.000 0.245 163 I C 2.075 178.192 176.117 0.000 0.000 1.102 163 I CA 1.149 62.448 61.300 -0.003 0.000 1.385 163 I CB -0.169 37.830 38.000 -0.002 0.000 1.064 163 I HN 0.057 nan 8.210 nan 0.000 0.414 164 E N 0.983 121.185 120.200 0.002 0.000 2.110 164 E HA -0.225 4.127 4.350 0.004 0.000 0.193 164 E C 2.116 178.719 176.600 0.006 0.000 0.988 164 E CA 1.092 57.495 56.400 0.005 0.000 0.804 164 E CB -0.028 29.674 29.700 0.004 0.000 0.745 164 E HN 0.442 nan 8.360 nan 0.000 0.458 165 K N 0.399 120.802 120.400 0.004 0.000 2.103 165 K HA -0.028 4.294 4.320 0.004 0.000 0.204 165 K C 2.147 178.750 176.600 0.005 0.000 1.052 165 K CA 0.982 57.272 56.287 0.005 0.000 0.945 165 K CB -0.018 32.484 32.500 0.003 0.000 0.722 165 K HN 0.035 nan 8.250 nan 0.000 0.443 166 A N 1.228 124.049 122.820 0.001 0.000 1.968 166 A HA 0.012 4.335 4.320 0.004 0.000 0.217 166 A C 2.266 179.852 177.584 0.002 0.000 1.169 166 A CA 1.478 53.514 52.037 -0.003 0.000 0.638 166 A CB -0.395 18.599 19.000 -0.010 0.000 0.812 166 A HN 0.299 nan 8.150 nan 0.000 0.446 167 A N -0.920 121.904 122.820 0.007 0.000 1.929 167 A HA 0.077 4.400 4.320 0.004 0.000 0.216 167 A C 2.192 179.791 177.584 0.025 0.000 1.176 167 A CA 1.493 53.539 52.037 0.015 0.000 0.628 167 A CB -0.771 18.238 19.000 0.014 0.000 0.816 167 A HN 0.570 nan 8.150 nan 0.000 0.444 168 V N -0.190 119.737 119.914 0.021 0.000 2.719 168 V HA -0.118 4.004 4.120 0.004 0.000 0.252 168 V C 2.195 178.308 176.094 0.031 0.000 1.065 168 V CA 1.963 64.278 62.300 0.025 0.000 1.086 168 V CB -0.463 31.371 31.823 0.018 0.000 0.700 168 V HN 0.522 nan 8.190 nan 0.000 0.467 169 K N -0.524 119.893 120.400 0.027 0.000 2.116 169 K HA -0.044 4.278 4.320 0.004 0.000 0.203 169 K C 2.265 178.896 176.600 0.050 0.000 1.052 169 K CA 1.439 57.745 56.287 0.031 0.000 0.952 169 K CB -0.117 32.394 32.500 0.018 0.000 0.729 169 K HN 0.411 nan 8.250 nan 0.000 0.446 170 S N 1.151 116.881 115.700 0.049 0.000 2.436 170 S HA -0.087 4.386 4.470 0.004 0.000 0.228 170 S C 1.741 176.425 174.600 0.141 0.000 1.014 170 S CA 1.050 59.300 58.200 0.084 0.000 0.950 170 S CB 0.024 63.246 63.200 0.037 0.000 0.784 170 S HN 0.175 nan 8.310 nan 0.000 0.504 171 K N 2.299 122.754 120.400 0.093 0.000 2.025 171 K HA 0.049 4.371 4.320 0.004 0.000 0.207 171 K C 1.942 178.589 176.600 0.078 0.000 1.049 171 K CA 1.450 57.787 56.287 0.084 0.000 0.933 171 K CB -0.183 32.349 32.500 0.053 0.000 0.714 171 K HN 0.111 nan 8.250 nan 0.000 0.438 172 K N -0.634 119.807 120.400 0.068 0.000 2.217 172 K HA 0.039 4.361 4.320 0.004 0.000 0.202 172 K C 1.763 178.414 176.600 0.086 0.000 1.051 172 K CA 0.854 57.176 56.287 0.059 0.000 0.952 172 K CB -0.047 32.480 32.500 0.044 0.000 0.736 172 K HN 0.243 nan 8.250 nan 0.000 0.453 173 A N 0.317 123.213 122.820 0.126 0.000 1.969 173 A HA -0.087 4.235 4.320 0.004 0.000 0.218 173 A C 1.988 179.695 177.584 0.205 0.000 1.169 173 A CA 1.709 53.858 52.037 0.186 0.000 0.635 173 A CB -0.492 18.642 19.000 0.224 0.000 0.810 173 A HN 0.282 nan 8.150 nan 0.000 0.445 174 T N 0.129 114.785 114.554 0.169 0.000 2.851 174 T HA -0.078 4.275 4.350 0.004 0.000 0.262 174 T C 1.398 176.108 174.700 0.017 0.000 1.043 174 T CA 1.343 63.458 62.100 0.024 0.000 1.140 174 T CB -0.364 68.545 68.868 0.067 0.000 0.872 174 T HN 0.417 nan 8.240 nan 0.000 0.446 175 D N 1.446 121.865 120.400 0.030 0.000 2.178 175 D HA -0.083 4.559 4.640 0.004 0.000 0.201 175 D C 2.506 178.791 176.300 -0.026 0.000 0.980 175 D CA 1.665 55.663 54.000 -0.004 0.000 0.842 175 D CB -0.464 40.337 40.800 0.000 0.000 0.948 175 D HN 0.570 nan 8.370 nan 0.000 0.472 176 T N -2.159 112.403 114.554 0.014 0.000 2.894 176 T HA -0.138 4.214 4.350 0.004 0.000 0.258 176 T C 2.045 176.785 174.700 0.067 0.000 1.043 176 T CA 0.405 62.494 62.100 -0.018 0.000 1.141 176 T CB -0.736 68.170 68.868 0.064 0.000 0.873 176 T HN 0.089 nan 8.240 nan 0.000 0.449 177 Y N 2.411 122.720 120.300 0.015 0.000 2.242 177 Y HA 0.126 4.676 4.550 -0.000 0.000 0.291 177 Y C 2.249 178.132 175.900 -0.030 0.000 1.137 177 Y CA 1.066 59.180 58.100 0.023 0.000 1.181 177 Y CB -0.266 38.104 38.460 -0.149 0.000 0.989 177 Y HN 0.101 nan 8.280 nan 0.000 0.527 178 K N -0.169 120.121 120.400 -0.184 0.000 2.155 178 K HA -0.110 4.213 4.320 0.004 0.000 0.203 178 K C 2.133 178.631 176.600 -0.169 0.000 1.052 178 K CA 1.124 57.268 56.287 -0.239 0.000 0.948 178 K CB -0.213 32.200 32.500 -0.146 0.000 0.728 178 K HN 0.363 nan 8.250 nan 0.000 0.448 179 L N -0.114 121.019 121.223 -0.150 0.000 2.109 179 L HA -0.157 4.186 4.340 0.004 0.000 0.207 179 L C 1.843 178.619 176.870 -0.156 0.000 1.086 179 L CA 1.136 55.871 54.840 -0.175 0.000 0.760 179 L CB -0.078 41.831 42.059 -0.250 0.000 0.910 179 L HN 0.175 nan 8.230 nan 0.000 0.437 180 Y N -1.262 118.996 120.300 -0.070 0.000 2.373 180 Y HA -0.166 4.387 4.550 0.004 0.000 0.293 180 Y C 2.354 178.217 175.900 -0.062 0.000 1.129 180 Y CA 0.813 58.887 58.100 -0.043 0.000 1.226 180 Y CB -0.576 37.875 38.460 -0.015 0.000 1.000 180 Y HN -0.071 nan 8.280 nan 0.000 0.549 181 V N -0.207 119.687 119.914 -0.033 0.000 2.358 181 V HA -0.248 3.874 4.120 0.004 0.000 0.246 181 V C 2.037 178.151 176.094 0.033 0.000 1.047 181 V CA 1.933 64.191 62.300 -0.070 0.000 1.035 181 V CB -0.403 31.274 31.823 -0.244 0.000 0.658 181 V HN 0.377 nan 8.190 nan 0.000 0.452 182 E N -0.118 120.077 120.200 -0.008 0.000 2.106 182 E HA -0.196 4.157 4.350 0.004 0.000 0.192 182 E C 2.261 178.880 176.600 0.032 0.000 0.984 182 E CA 0.974 57.374 56.400 0.001 0.000 0.806 182 E CB -0.095 29.586 29.700 -0.032 0.000 0.750 182 E HN 0.535 nan 8.360 nan 0.000 0.458 183 K N -0.107 120.326 120.400 0.055 0.000 2.288 183 K HA -0.126 4.197 4.320 0.004 0.000 0.201 183 K C 1.939 178.612 176.600 0.122 0.000 1.048 183 K CA 0.627 56.961 56.287 0.077 0.000 0.956 183 K CB -0.042 32.512 32.500 0.091 0.000 0.746 183 K HN 0.160 nan 8.250 nan 0.000 0.461 184 Y N 1.181 121.504 120.300 0.038 0.000 2.220 184 Y HA -0.124 4.430 4.550 0.006 0.000 0.291 184 Y C 2.117 178.027 175.900 0.016 0.000 1.129 184 Y CA 1.302 59.416 58.100 0.024 0.000 1.161 184 Y CB -0.213 38.252 38.460 0.008 0.000 0.997 184 Y HN -0.015 nan 8.280 nan 0.000 0.522 185 A N -0.191 122.646 122.820 0.029 0.000 2.015 185 A HA -0.126 4.197 4.320 0.004 0.000 0.219 185 A C 2.101 179.638 177.584 -0.078 0.000 1.163 185 A CA 1.563 53.568 52.037 -0.053 0.000 0.646 185 A CB -0.985 18.033 19.000 0.031 0.000 0.806 185 A HN 0.558 nan 8.150 nan 0.000 0.448 186 L N -0.920 120.276 121.223 -0.046 0.000 2.131 186 L HA 0.130 4.473 4.340 0.004 0.000 0.206 186 L C 2.587 179.430 176.870 -0.044 0.000 1.087 186 L CA 1.764 56.584 54.840 -0.034 0.000 0.767 186 L CB -0.394 41.658 42.059 -0.013 0.000 0.917 186 L HN 0.287 nan 8.230 nan 0.000 0.441 187 A N -0.884 121.895 122.820 -0.069 0.000 1.970 187 A HA -0.153 4.170 4.320 0.004 0.000 0.216 187 A C 2.375 179.915 177.584 -0.074 0.000 1.170 187 A CA 1.392 53.394 52.037 -0.058 0.000 0.645 187 A CB -0.447 18.522 19.000 -0.051 0.000 0.816 187 A HN 0.417 nan 8.150 nan 0.000 0.447 188 K N -0.017 120.245 120.400 -0.229 0.000 2.057 188 K HA -0.039 4.283 4.320 0.004 0.000 0.206 188 K C 1.919 178.502 176.600 -0.028 0.000 1.050 188 K CA 1.152 57.326 56.287 -0.188 0.000 0.935 188 K CB -0.268 31.964 32.500 -0.448 0.000 0.715 188 K HN 0.343 nan 8.250 nan 0.000 0.439 189 A N 0.525 123.313 122.820 -0.053 0.000 2.168 189 A HA -0.114 4.208 4.320 0.004 0.000 0.215 189 A C 1.516 179.102 177.584 0.004 0.000 1.152 189 A CA 1.630 53.653 52.037 -0.024 0.000 0.716 189 A CB -0.238 18.743 19.000 -0.031 0.000 0.794 189 A HN 0.488 nan 8.150 nan 0.000 0.465 190 D N -1.830 118.586 120.400 0.027 0.000 2.323 190 D HA -0.000 4.642 4.640 0.004 0.000 0.218 190 D C 1.475 177.832 176.300 0.094 0.000 0.973 190 D CA 0.648 54.674 54.000 0.044 0.000 0.890 190 D CB -0.153 40.668 40.800 0.035 0.000 1.011 190 D HN 0.290 nan 8.370 nan 0.000 0.499 191 F N 1.674 121.621 119.950 -0.004 0.000 2.084 191 F HA 0.056 4.585 4.527 0.003 0.000 0.296 191 F C 1.975 177.867 175.800 0.153 0.000 1.111 191 F CA 1.457 59.486 58.000 0.049 0.000 1.224 191 F CB -0.313 38.711 39.000 0.041 0.000 0.991 191 F HN -0.106 nan 8.300 nan 0.000 0.471 192 E N -0.298 119.854 120.200 -0.079 0.000 2.153 192 E HA -0.246 4.107 4.350 0.004 0.000 0.194 192 E C 2.169 178.778 176.600 0.015 0.000 0.988 192 E CA 0.987 57.342 56.400 -0.075 0.000 0.811 192 E CB -0.280 29.366 29.700 -0.091 0.000 0.746 192 E HN 0.478 nan 8.360 nan 0.000 0.466 193 Q N 1.208 121.003 119.800 -0.008 0.000 2.049 193 Q HA -0.126 4.217 4.340 0.004 0.000 0.198 193 Q C 1.764 177.761 176.000 -0.006 0.000 0.971 193 Q CA 1.383 57.189 55.803 0.005 0.000 0.833 193 Q CB 0.140 28.879 28.738 0.001 0.000 0.896 193 Q HN 0.150 nan 8.270 nan 0.000 0.434 194 K N -0.282 120.100 120.400 -0.031 0.000 2.116 194 K HA -0.081 4.242 4.320 0.004 0.000 0.203 194 K C 2.054 178.619 176.600 -0.059 0.000 1.052 194 K CA 1.009 57.275 56.287 -0.035 0.000 0.952 194 K CB -0.077 32.410 32.500 -0.023 0.000 0.729 194 K HN 0.081 nan 8.250 nan 0.000 0.446 195 M N 0.904 120.407 119.600 -0.161 0.000 2.175 195 M HA -0.112 4.371 4.480 0.004 0.000 0.264 195 M C 1.733 177.938 176.300 -0.158 0.000 1.063 195 M CA 1.826 56.983 55.300 -0.238 0.000 1.119 195 M CB -0.373 31.823 32.600 -0.673 0.000 1.377 195 M HN -0.042 nan 8.290 nan 0.000 0.415 196 T N 0.543 115.083 114.554 -0.023 0.000 2.788 196 T HA -0.105 4.248 4.350 0.004 0.000 0.268 196 T C 1.663 176.380 174.700 0.029 0.000 1.044 196 T CA 1.503 63.641 62.100 0.065 0.000 1.139 196 T CB -0.240 68.729 68.868 0.167 0.000 0.867 196 T HN 0.424 nan 8.240 nan 0.000 0.454 197 E N 0.752 120.956 120.200 0.008 0.000 2.158 197 E HA -0.024 4.329 4.350 0.004 0.000 0.191 197 E C 2.402 178.988 176.600 -0.024 0.000 0.982 197 E CA 0.990 57.386 56.400 -0.006 0.000 0.823 197 E CB -0.344 29.349 29.700 -0.013 0.000 0.766 197 E HN 0.459 nan 8.360 nan 0.000 0.468 198 T N 1.114 115.659 114.554 -0.015 0.000 2.851 198 T HA 0.022 4.375 4.350 0.004 0.000 0.262 198 T C 2.010 176.728 174.700 0.030 0.000 1.043 198 T CA 1.107 63.189 62.100 -0.031 0.000 1.140 198 T CB -0.090 68.846 68.868 0.113 0.000 0.872 198 T HN 0.209 nan 8.240 nan 0.000 0.446 199 A N 1.322 124.204 122.820 0.103 0.000 1.933 199 A HA -0.135 4.188 4.320 0.004 0.000 0.218 199 A C 2.268 179.983 177.584 0.218 0.000 1.175 199 A CA 1.717 53.866 52.037 0.186 0.000 0.628 199 A CB -0.632 18.378 19.000 0.017 0.000 0.814 199 A HN 0.392 nan 8.150 nan 0.000 0.444 200 Q N 0.054 119.912 119.800 0.097 0.000 2.119 200 Q HA -0.095 4.247 4.340 0.004 0.000 0.201 200 Q C 1.966 177.968 176.000 0.004 0.000 0.972 200 Q CA 2.123 57.957 55.803 0.052 0.000 0.847 200 Q CB -0.277 28.477 28.738 0.027 0.000 0.903 200 Q HN 0.661 nan 8.270 nan 0.000 0.433 201 K N -1.204 119.172 120.400 -0.040 0.000 2.097 201 K HA -0.085 4.238 4.320 0.004 0.000 0.205 201 K C 1.520 178.052 176.600 -0.112 0.000 1.050 201 K CA 0.995 57.210 56.287 -0.120 0.000 0.938 201 K CB -0.122 32.248 32.500 -0.216 0.000 0.718 201 K HN 0.169 nan 8.250 nan 0.000 0.442 202 F N 1.514 121.463 119.950 -0.002 0.000 2.234 202 F HA -0.122 4.407 4.527 0.004 0.000 0.299 202 F C 2.559 178.336 175.800 -0.038 0.000 1.087 202 F CA 1.222 59.230 58.000 0.012 0.000 1.340 202 F CB -0.348 38.688 39.000 0.059 0.000 1.031 202 F HN 0.203 nan 8.300 nan 0.000 0.500 203 Q N 0.019 119.810 119.800 -0.015 0.000 2.137 203 Q HA -0.158 4.184 4.340 0.004 0.000 0.198 203 Q C 1.556 177.416 176.000 -0.233 0.000 0.960 203 Q CA 1.538 57.023 55.803 -0.529 0.000 0.847 203 Q CB -0.015 28.329 28.738 -0.656 0.000 0.915 203 Q HN 0.209 nan 8.270 nan 0.000 0.448 204 D N 0.673 121.009 120.400 -0.107 0.000 2.144 204 D HA -0.158 4.484 4.640 0.004 0.000 0.199 204 D C 1.845 178.131 176.300 -0.024 0.000 0.984 204 D CA 1.483 55.447 54.000 -0.059 0.000 0.834 204 D CB -0.181 40.592 40.800 -0.044 0.000 0.955 204 D HN 0.574 nan 8.370 nan 0.000 0.465 205 I N -1.361 119.203 120.570 -0.010 0.000 2.617 205 I HA 0.002 4.175 4.170 0.004 0.000 0.256 205 I C 1.929 178.094 176.117 0.081 0.000 1.167 205 I CA 1.018 62.337 61.300 0.031 0.000 1.469 205 I CB -0.088 37.919 38.000 0.011 0.000 1.098 205 I HN -0.229 nan 8.210 nan 0.000 0.436 206 E N 1.702 121.931 120.200 0.048 0.000 2.158 206 E HA -0.144 4.209 4.350 0.004 0.000 0.191 206 E C 2.035 178.697 176.600 0.104 0.000 0.982 206 E CA 1.060 57.511 56.400 0.086 0.000 0.823 206 E CB -0.001 29.705 29.700 0.010 0.000 0.766 206 E HN 0.559 nan 8.360 nan 0.000 0.468 207 E N -0.751 119.459 120.200 0.017 0.000 2.047 207 E HA -0.156 4.197 4.350 0.004 0.000 0.191 207 E C 1.991 178.625 176.600 0.056 0.000 0.987 207 E CA 1.763 58.172 56.400 0.016 0.000 0.799 207 E CB -0.100 29.588 29.700 -0.020 0.000 0.752 207 E HN 0.438 nan 8.360 nan 0.000 0.449 208 T N -1.446 113.154 114.554 0.078 0.000 2.915 208 T HA -0.204 4.149 4.350 0.004 0.000 0.269 208 T C 1.785 176.586 174.700 0.169 0.000 1.071 208 T CA 1.566 63.727 62.100 0.101 0.000 1.132 208 T CB -0.348 68.571 68.868 0.085 0.000 0.878 208 T HN 0.270 nan 8.240 nan 0.000 0.479 209 H N 1.336 120.480 119.070 0.123 0.000 2.333 209 H HA 0.196 4.755 4.556 0.004 0.000 0.302 209 H C 1.979 177.392 175.328 0.142 0.000 1.075 209 H CA 1.318 57.486 56.048 0.200 0.000 1.348 209 H CB -0.548 29.329 29.762 0.192 0.000 1.393 209 H HN 0.311 nan 8.280 nan 0.000 0.509 210 L N 0.188 121.369 121.223 -0.070 0.000 2.156 210 L HA -0.055 4.288 4.340 0.004 0.000 0.208 210 L C 2.385 179.183 176.870 -0.120 0.000 1.095 210 L CA 1.106 55.852 54.840 -0.156 0.000 0.770 210 L CB -0.378 41.677 42.059 -0.007 0.000 0.914 210 L HN 0.469 nan 8.230 nan 0.000 0.439 211 I N -3.370 117.170 120.570 -0.050 0.000 2.439 211 I HA -0.217 3.955 4.170 0.004 0.000 0.251 211 I C 2.404 178.475 176.117 -0.077 0.000 1.139 211 I CA 1.591 62.863 61.300 -0.047 0.000 1.438 211 I CB -0.712 37.284 38.000 -0.007 0.000 1.085 211 I HN 0.063 nan 8.210 nan 0.000 0.427 212 H N 0.490 119.457 119.070 -0.172 0.000 2.436 212 H HA 0.116 4.675 4.556 0.004 0.000 0.294 212 H C 2.068 177.166 175.328 -0.384 0.000 1.048 212 H CA 1.359 57.253 56.048 -0.257 0.000 1.353 212 H CB 0.232 29.834 29.762 -0.266 0.000 1.414 212 H HN 0.181 nan 8.280 nan 0.000 0.536 213 I N 0.825 121.198 120.570 -0.328 0.000 2.315 213 I HA -0.211 3.962 4.170 0.004 0.000 0.248 213 I C 1.918 177.884 176.117 -0.252 0.000 1.117 213 I CA 1.357 62.456 61.300 -0.336 0.000 1.404 213 I CB -0.651 37.142 38.000 -0.346 0.000 1.071 213 I HN 0.315 nan 8.210 nan 0.000 0.419 214 K N 0.439 120.712 120.400 -0.211 0.000 2.211 214 K HA -0.151 4.172 4.320 0.004 0.000 0.203 214 K C 1.855 178.350 176.600 -0.175 0.000 1.050 214 K CA 0.887 57.077 56.287 -0.162 0.000 0.945 214 K CB 0.024 32.451 32.500 -0.122 0.000 0.732 214 K HN 0.402 nan 8.250 nan 0.000 0.451 215 E N 0.620 120.678 120.200 -0.237 0.000 2.152 215 E HA -0.099 4.253 4.350 0.004 0.000 0.192 215 E C 1.910 178.357 176.600 -0.255 0.000 0.983 215 E CA 0.700 56.947 56.400 -0.255 0.000 0.818 215 E CB 0.040 29.528 29.700 -0.353 0.000 0.758 215 E HN 0.247 nan 8.360 nan 0.000 0.467 216 I N 0.714 121.105 120.570 -0.297 0.000 2.286 216 I HA -0.232 3.941 4.170 0.004 0.000 0.245 216 I C 2.146 178.181 176.117 -0.136 0.000 1.104 216 I CA 0.942 62.112 61.300 -0.217 0.000 1.397 216 I CB -0.096 37.770 38.000 -0.223 0.000 1.072 216 I HN 0.086 nan 8.210 nan 0.000 0.417 217 I N 0.713 121.202 120.570 -0.135 0.000 2.493 217 I HA -0.163 4.010 4.170 0.004 0.000 0.254 217 I C 2.598 178.663 176.117 -0.086 0.000 1.160 217 I CA 1.281 62.522 61.300 -0.099 0.000 1.445 217 I CB -0.759 37.174 38.000 -0.111 0.000 1.086 217 I HN 0.247 nan 8.210 nan 0.000 0.433 218 G N 0.097 108.836 108.800 -0.101 0.000 2.418 218 G HA2 -0.205 3.758 3.960 0.004 0.000 0.217 218 G HA3 -0.205 3.758 3.960 0.004 0.000 0.217 218 G C 1.754 176.611 174.900 -0.072 0.000 1.158 218 G CA 0.858 45.907 45.100 -0.084 0.000 0.771 218 G HN 0.362 nan 8.290 nan 0.000 0.545 219 S N 0.177 115.828 115.700 -0.082 0.000 2.402 219 S HA -0.055 4.418 4.470 0.004 0.000 0.229 219 S C 2.116 176.691 174.600 -0.042 0.000 1.021 219 S CA 0.936 59.098 58.200 -0.063 0.000 0.974 219 S CB -0.147 63.009 63.200 -0.074 0.000 0.800 219 S HN 0.298 nan 8.310 nan 0.000 0.484 220 L N 1.623 122.823 121.223 -0.039 0.000 2.027 220 L HA -0.002 4.341 4.340 0.004 0.000 0.206 220 L C 2.177 179.039 176.870 -0.014 0.000 1.074 220 L CA 1.718 56.550 54.840 -0.014 0.000 0.745 220 L CB -0.848 41.212 42.059 0.001 0.000 0.898 220 L HN 0.101 nan 8.230 nan 0.000 0.433 221 S N 0.143 115.826 115.700 -0.027 0.000 2.382 221 S HA -0.141 4.331 4.470 0.004 0.000 0.228 221 S C 1.731 176.314 174.600 -0.029 0.000 1.027 221 S CA 1.286 59.468 58.200 -0.030 0.000 0.991 221 S CB -0.551 62.624 63.200 -0.041 0.000 0.823 221 S HN 0.540 nan 8.310 nan 0.000 0.469 222 N N 2.039 120.721 118.700 -0.030 0.000 2.084 222 N HA 0.021 4.764 4.740 0.004 0.000 0.190 222 N C 1.813 177.312 175.510 -0.018 0.000 1.030 222 N CA 1.334 54.369 53.050 -0.025 0.000 0.849 222 N CB -0.709 37.760 38.487 -0.029 0.000 1.012 222 N HN 0.398 nan 8.380 nan 0.000 0.423 223 A N 0.805 123.614 122.820 -0.017 0.000 1.933 223 A HA -0.058 4.264 4.320 0.004 0.000 0.218 223 A C 2.271 179.847 177.584 -0.012 0.000 1.175 223 A CA 0.993 53.022 52.037 -0.014 0.000 0.628 223 A CB -0.649 18.345 19.000 -0.011 0.000 0.814 223 A HN 0.244 nan 8.150 nan 0.000 0.444 224 I N -0.760 119.804 120.570 -0.011 0.000 2.353 224 I HA -0.198 3.975 4.170 0.004 0.000 0.248 224 I C 2.475 178.596 176.117 0.007 0.000 1.119 224 I CA 1.590 62.885 61.300 -0.009 0.000 1.417 224 I CB -0.199 37.793 38.000 -0.013 0.000 1.078 224 I HN 0.335 nan 8.210 nan 0.000 0.421 225 K N 1.160 121.558 120.400 -0.003 0.000 2.097 225 K HA -0.244 4.079 4.320 0.004 0.000 0.206 225 K C 2.100 178.729 176.600 0.049 0.000 1.049 225 K CA 1.582 57.879 56.287 0.016 0.000 0.933 225 K CB -0.016 32.478 32.500 -0.009 0.000 0.717 225 K HN 0.289 nan 8.250 nan 0.000 0.442 226 E N 0.206 120.415 120.200 0.016 0.000 2.047 226 E HA -0.174 4.178 4.350 0.004 0.000 0.191 226 E C 1.935 178.530 176.600 -0.008 0.000 0.987 226 E CA 1.022 57.424 56.400 0.003 0.000 0.799 226 E CB 0.032 29.726 29.700 -0.009 0.000 0.752 226 E HN 0.233 nan 8.360 nan 0.000 0.449 227 I N 0.382 120.941 120.570 -0.018 0.000 2.315 227 I HA -0.198 3.975 4.170 0.004 0.000 0.248 227 I C 2.268 178.344 176.117 -0.068 0.000 1.117 227 I CA 1.290 62.551 61.300 -0.064 0.000 1.404 227 I CB -0.431 37.511 38.000 -0.098 0.000 1.071 227 I HN 0.229 nan 8.210 nan 0.000 0.419 228 H N -0.154 118.858 119.070 -0.097 0.000 2.421 228 H HA -0.189 4.370 4.556 0.005 0.000 0.298 228 H C 2.056 177.350 175.328 -0.057 0.000 1.087 228 H CA 1.699 57.703 56.048 -0.074 0.000 1.330 228 H CB -0.032 29.705 29.762 -0.042 0.000 1.388 228 H HN 0.242 nan 8.280 nan 0.000 0.526 229 L N 0.262 121.476 121.223 -0.015 0.000 2.056 229 L HA -0.142 4.201 4.340 0.004 0.000 0.207 229 L C 2.234 179.039 176.870 -0.108 0.000 1.078 229 L CA 1.635 56.442 54.840 -0.055 0.000 0.749 229 L CB -0.461 41.597 42.059 -0.001 0.000 0.901 229 L HN 0.360 nan 8.230 nan 0.000 0.433 230 Q N -0.615 119.123 119.800 -0.104 0.000 2.079 230 Q HA -0.181 4.162 4.340 0.004 0.000 0.200 230 Q C 2.292 178.183 176.000 -0.181 0.000 0.974 230 Q CA 1.939 57.673 55.803 -0.115 0.000 0.840 230 Q CB -0.188 28.493 28.738 -0.094 0.000 0.898 230 Q HN 0.571 nan 8.270 nan 0.000 0.430 231 I N 0.219 120.642 120.570 -0.246 0.000 2.226 231 I HA -0.214 3.959 4.170 0.004 0.000 0.245 231 I C 2.268 178.070 176.117 -0.525 0.000 1.100 231 I CA 1.183 62.261 61.300 -0.371 0.000 1.374 231 I CB -0.483 37.331 38.000 -0.310 0.000 1.057 231 I HN 0.283 nan 8.210 nan 0.000 0.413 232 G N -0.296 108.301 108.800 -0.338 0.000 2.422 232 G HA2 -0.216 3.746 3.960 0.004 0.000 0.218 232 G HA3 -0.216 3.746 3.960 0.004 0.000 0.218 232 G C 1.570 176.406 174.900 -0.107 0.000 1.140 232 G CA 0.293 45.286 45.100 -0.178 0.000 0.775 232 G HN 0.402 nan 8.290 nan 0.000 0.545 233 Q N -0.285 119.441 119.800 -0.124 0.000 2.123 233 Q HA -0.009 4.334 4.340 0.004 0.000 0.199 233 Q C 2.827 178.792 176.000 -0.058 0.000 0.966 233 Q CA 1.001 56.764 55.803 -0.067 0.000 0.845 233 Q CB -0.117 28.585 28.738 -0.060 0.000 0.907 233 Q HN 0.383 nan 8.270 nan 0.000 0.439 234 V N 0.769 120.604 119.914 -0.132 0.000 2.343 234 V HA -0.270 3.853 4.120 0.004 0.000 0.247 234 V C 1.982 178.079 176.094 0.005 0.000 1.051 234 V CA 1.852 64.094 62.300 -0.097 0.000 1.036 234 V CB -0.684 31.035 31.823 -0.172 0.000 0.654 234 V HN 0.427 nan 8.190 nan 0.000 0.451 235 H N -0.028 119.059 119.070 0.029 0.000 2.387 235 H HA -0.076 4.482 4.556 0.004 0.000 0.299 235 H C 2.392 177.779 175.328 0.098 0.000 1.090 235 H CA 1.407 57.491 56.048 0.060 0.000 1.332 235 H CB -0.106 29.667 29.762 0.019 0.000 1.386 235 H HN 0.440 nan 8.280 nan 0.000 0.516 236 E N 0.618 120.912 120.200 0.157 0.000 2.158 236 E HA -0.103 4.250 4.350 0.004 0.000 0.191 236 E C 2.130 178.770 176.600 0.067 0.000 0.982 236 E CA 0.274 56.729 56.400 0.092 0.000 0.823 236 E CB 0.094 29.823 29.700 0.048 0.000 0.766 236 E HN 0.616 nan 8.360 nan 0.000 0.468 237 E N -0.185 120.058 120.200 0.071 0.000 2.106 237 E HA -0.147 4.206 4.350 0.004 0.000 0.192 237 E C 1.861 178.504 176.600 0.071 0.000 0.984 237 E CA 0.390 56.821 56.400 0.052 0.000 0.806 237 E CB -0.085 29.641 29.700 0.044 0.000 0.750 237 E HN 0.124 nan 8.360 nan 0.000 0.458 238 F N 1.279 121.214 119.950 -0.025 0.000 2.134 238 F HA -0.134 4.395 4.527 0.004 0.000 0.299 238 F C 1.912 177.666 175.800 -0.077 0.000 1.097 238 F CA 1.321 59.283 58.000 -0.062 0.000 1.264 238 F CB -0.153 38.816 39.000 -0.052 0.000 1.001 238 F HN -0.020 nan 8.300 nan 0.000 0.479 239 I N 0.378 120.917 120.570 -0.052 0.000 2.226 239 I HA -0.350 3.822 4.170 0.004 0.000 0.245 239 I C 1.973 177.987 176.117 -0.170 0.000 1.100 239 I CA 1.257 62.470 61.300 -0.144 0.000 1.374 239 I CB -0.601 37.396 38.000 -0.004 0.000 1.057 239 I HN 0.196 nan 8.210 nan 0.000 0.413 240 N N 1.051 119.689 118.700 -0.104 0.000 2.106 240 N HA -0.146 4.596 4.740 0.004 0.000 0.188 240 N C 1.558 176.992 175.510 -0.127 0.000 1.029 240 N CA 1.230 54.226 53.050 -0.090 0.000 0.848 240 N CB -0.634 37.825 38.487 -0.047 0.000 1.007 240 N HN 0.293 nan 8.380 nan 0.000 0.423 241 N N 0.500 119.108 118.700 -0.153 0.000 2.223 241 N HA -0.061 4.682 4.740 0.004 0.000 0.185 241 N C 1.484 176.850 175.510 -0.240 0.000 1.016 241 N CA 0.665 53.616 53.050 -0.165 0.000 0.863 241 N CB -0.156 38.249 38.487 -0.135 0.000 0.983 241 N HN 0.234 nan 8.380 nan 0.000 0.429 242 M N 0.241 119.614 119.600 -0.379 0.000 2.254 242 M HA 0.092 4.574 4.480 0.004 0.000 0.265 242 M C 1.981 178.152 176.300 -0.215 0.000 1.066 242 M CA 0.553 55.625 55.300 -0.379 0.000 1.123 242 M CB -1.021 31.236 32.600 -0.572 0.000 1.388 242 M HN 0.099 nan 8.290 nan 0.000 0.425 243 A N 0.533 123.248 122.820 -0.174 0.000 1.929 243 A HA -0.116 4.207 4.320 0.004 0.000 0.216 243 A C 1.948 179.481 177.584 -0.086 0.000 1.176 243 A CA 1.331 53.303 52.037 -0.109 0.000 0.628 243 A CB -0.546 18.402 19.000 -0.087 0.000 0.816 243 A HN 0.444 nan 8.150 nan 0.000 0.444 244 N N 0.354 119.000 118.700 -0.091 0.000 2.188 244 N HA -0.060 4.682 4.740 0.004 0.000 0.184 244 N C 0.186 175.657 175.510 -0.065 0.000 1.018 244 N CA 1.253 54.262 53.050 -0.067 0.000 0.858 244 N CB -0.654 37.796 38.487 -0.062 0.000 0.989 244 N HN 0.327 nan 8.380 nan 0.000 0.426 245 T N 2.346 116.848 114.554 -0.086 0.000 3.474 245 T HA 0.098 4.451 4.350 0.004 0.000 0.270 245 T C 0.651 175.313 174.700 -0.063 0.000 1.079 245 T CA -0.185 61.869 62.100 -0.078 0.000 1.110 245 T CB -0.599 68.204 68.868 -0.108 0.000 1.087 245 T HN 0.247 nan 8.240 nan 0.000 0.784 246 T N -0.768 113.760 114.554 -0.043 0.000 2.813 246 T HA 0.211 4.564 4.350 0.004 0.000 0.297 246 T C 1.747 176.437 174.700 -0.017 0.000 1.036 246 T CA -0.921 61.161 62.100 -0.030 0.000 1.044 246 T CB 0.850 69.705 68.868 -0.022 0.000 0.993 246 T HN 0.111 nan 8.240 nan 0.000 0.535 247 V N 1.833 121.741 119.914 -0.010 0.000 2.332 247 V HA -0.177 3.946 4.120 0.004 0.000 0.248 247 V C 2.732 178.832 176.094 0.010 0.000 1.055 247 V CA 2.177 64.478 62.300 0.002 0.000 1.038 247 V CB -1.119 30.705 31.823 0.002 0.000 0.651 247 V HN 0.946 nan 8.190 nan 0.000 0.450 248 E N 1.067 121.271 120.200 0.007 0.000 2.077 248 E HA -0.197 4.156 4.350 0.004 0.000 0.193 248 E C 2.348 178.958 176.600 0.018 0.000 0.989 248 E CA 1.657 58.065 56.400 0.013 0.000 0.800 248 E CB -0.345 29.359 29.700 0.007 0.000 0.746 248 E HN 0.757 nan 8.360 nan 0.000 0.452 249 S N 0.898 116.603 115.700 0.009 0.000 2.423 249 S HA -0.080 4.393 4.470 0.004 0.000 0.231 249 S C 2.040 176.653 174.600 0.022 0.000 1.014 249 S CA 0.605 58.811 58.200 0.009 0.000 0.965 249 S CB -0.321 62.876 63.200 -0.005 0.000 0.785 249 S HN 0.147 nan 8.310 nan 0.000 0.495 250 L N 0.500 121.737 121.223 0.023 0.000 2.095 250 L HA 0.065 4.407 4.340 0.004 0.000 0.204 250 L C 2.575 179.499 176.870 0.089 0.000 1.080 250 L CA 0.593 55.457 54.840 0.041 0.000 0.759 250 L CB -0.479 41.592 42.059 0.019 0.000 0.914 250 L HN 0.254 nan 8.230 nan 0.000 0.439 251 I N 0.196 120.814 120.570 0.080 0.000 2.208 251 I HA -0.331 3.841 4.170 0.004 0.000 0.245 251 I C 2.595 178.791 176.117 0.131 0.000 1.097 251 I CA 1.648 63.019 61.300 0.118 0.000 1.363 251 I CB -0.915 37.132 38.000 0.077 0.000 1.051 251 I HN 0.480 nan 8.210 nan 0.000 0.413 252 Q N 0.937 120.783 119.800 0.078 0.000 2.119 252 Q HA -0.255 4.087 4.340 0.004 0.000 0.201 252 Q C 2.193 178.225 176.000 0.053 0.000 0.972 252 Q CA 1.661 57.495 55.803 0.052 0.000 0.847 252 Q CB 0.104 28.860 28.738 0.029 0.000 0.903 252 Q HN 0.241 nan 8.270 nan 0.000 0.433 253 K N -0.049 120.395 120.400 0.073 0.000 2.032 253 K HA -0.177 4.146 4.320 0.004 0.000 0.209 253 K C 1.685 178.348 176.600 0.105 0.000 1.048 253 K CA 1.731 58.063 56.287 0.075 0.000 0.927 253 K CB -0.465 32.081 32.500 0.077 0.000 0.712 253 K HN 0.316 nan 8.250 nan 0.000 0.441 254 F N 0.230 120.188 119.950 0.014 0.000 2.163 254 F HA -0.022 4.508 4.527 0.004 0.000 0.297 254 F C 1.834 177.644 175.800 0.016 0.000 1.094 254 F CA 1.300 59.312 58.000 0.019 0.000 1.290 254 F CB -0.354 38.661 39.000 0.026 0.000 1.017 254 F HN 0.066 nan 8.300 nan 0.000 0.483 255 A N 0.223 122.953 122.820 -0.151 0.000 1.933 255 A HA -0.197 4.125 4.320 0.004 0.000 0.218 255 A C 2.037 179.490 177.584 -0.218 0.000 1.175 255 A CA 1.979 53.872 52.037 -0.241 0.000 0.628 255 A CB -0.780 18.200 19.000 -0.034 0.000 0.814 255 A HN 0.604 nan 8.150 nan 0.000 0.444 256 E N -1.047 119.076 120.200 -0.127 0.000 2.385 256 E HA -0.020 4.333 4.350 0.004 0.000 0.194 256 E C 1.994 178.531 176.600 -0.104 0.000 1.013 256 E CA 0.661 57.006 56.400 -0.092 0.000 0.866 256 E CB 0.076 29.750 29.700 -0.043 0.000 0.832 256 E HN 0.573 nan 8.360 nan 0.000 0.500 257 S N 0.471 116.091 115.700 -0.133 0.000 2.387 257 S HA -0.004 4.469 4.470 0.004 0.000 0.221 257 S C 1.563 176.068 174.600 -0.158 0.000 1.041 257 S CA 0.856 58.995 58.200 -0.102 0.000 0.959 257 S CB 0.238 63.418 63.200 -0.034 0.000 0.843 257 S HN -0.108 nan 8.310 nan 0.000 0.488 258 K N 1.383 121.580 120.400 -0.339 0.000 2.455 258 K HA 0.392 4.715 4.320 0.004 0.000 0.206 258 K C 0.312 176.694 176.600 -0.364 0.000 1.027 258 K CA -0.031 56.049 56.287 -0.345 0.000 1.113 258 K CB 0.550 32.834 32.500 -0.360 0.000 0.850 258 K HN 0.333 nan 8.250 nan 0.000 0.503 259 G N 0.141 108.752 108.800 -0.315 0.000 2.398 259 G HA2 0.055 4.018 3.960 0.004 0.000 0.246 259 G HA3 0.055 4.018 3.960 0.004 0.000 0.246 259 G C 0.894 175.723 174.900 -0.118 0.000 1.289 259 G CA -0.101 44.873 45.100 -0.209 0.000 0.869 259 G HN 0.300 nan 8.290 nan 0.000 0.543 260 T N -0.703 113.802 114.554 -0.081 0.000 3.067 260 T HA 0.433 4.785 4.350 0.004 0.000 0.261 260 T C 1.060 175.738 174.700 -0.035 0.000 1.110 260 T CA 0.526 62.598 62.100 -0.046 0.000 1.113 260 T CB 0.236 69.088 68.868 -0.026 0.000 0.917 260 T HN 1.697 nan 8.240 nan 0.000 0.499 261 G N 0.077 108.854 108.800 -0.038 0.000 2.351 261 G HA2 0.284 4.247 3.960 0.004 0.000 0.296 261 G HA3 0.284 4.247 3.960 0.004 0.000 0.296 261 G C -0.212 174.673 174.900 -0.025 0.000 1.685 261 G CA -0.752 44.331 45.100 -0.028 0.000 0.936 261 G HN 0.015 nan 8.290 nan 0.000 0.714 262 K N -0.251 120.136 120.400 -0.022 0.000 2.116 262 K HA 0.014 4.336 4.320 0.004 0.000 0.203 262 K C 1.150 177.743 176.600 -0.011 0.000 1.052 262 K CA 1.004 57.280 56.287 -0.017 0.000 0.952 262 K CB 0.126 32.616 32.500 -0.017 0.000 0.729 262 K HN 0.663 nan 8.250 nan 0.000 0.446 263 E N 2.703 122.897 120.200 -0.011 0.000 2.259 263 E HA 0.061 4.414 4.350 0.004 0.000 0.281 263 E C -0.674 175.923 176.600 -0.005 0.000 1.037 263 E CA -0.145 56.251 56.400 -0.007 0.000 0.854 263 E CB 0.752 30.448 29.700 -0.007 0.000 1.051 263 E HN 0.022 nan 8.360 nan 0.000 0.409 264 R N 2.887 123.386 120.500 -0.003 0.000 2.707 264 R HA 0.255 4.597 4.340 0.004 0.000 0.270 264 R C -1.791 174.509 176.300 -0.000 0.000 1.083 264 R CA -1.428 54.671 56.100 -0.001 0.000 1.182 264 R CB -0.546 29.754 30.300 0.001 0.000 1.084 264 R HN 0.444 nan 8.270 nan 0.000 0.528 265 P HA -0.057 nan 4.420 nan 0.000 0.261 265 P C -0.134 177.167 177.300 0.002 0.000 1.173 265 P CA 0.376 63.477 63.100 0.002 0.000 0.760 265 P CB 0.315 32.017 31.700 0.003 0.000 0.783 266 G N 2.141 110.941 108.800 0.001 0.000 2.606 266 G HA2 0.329 4.291 3.960 0.004 0.000 0.252 266 G HA3 0.329 4.291 3.960 0.004 0.000 0.252 266 G C -0.750 174.152 174.900 0.004 0.000 1.206 266 G CA -0.533 44.568 45.100 0.001 0.000 0.861 266 G HN 0.552 nan 8.290 nan 0.000 0.561 267 L N 0.787 122.013 121.223 0.005 0.000 2.319 267 L HA 0.534 4.877 4.340 0.004 0.000 0.280 267 L C -0.308 176.568 176.870 0.009 0.000 1.099 267 L CA -0.079 54.766 54.840 0.008 0.000 0.828 267 L CB 0.484 42.549 42.059 0.010 0.000 1.150 267 L HN 0.332 nan 8.230 nan 0.000 0.442 268 I N 5.298 125.876 120.570 0.013 0.000 2.382 268 I HA 0.384 4.557 4.170 0.004 0.000 0.286 268 I C -0.125 176.010 176.117 0.029 0.000 1.002 268 I CA -0.375 60.933 61.300 0.014 0.000 1.135 268 I CB 1.321 39.327 38.000 0.010 0.000 1.288 268 I HN 0.671 nan 8.210 nan 0.000 0.448 269 E N 4.163 124.383 120.200 0.034 0.000 2.281 269 E HA 0.395 4.748 4.350 0.004 0.000 0.257 269 E C -0.935 175.721 176.600 0.093 0.000 0.971 269 E CA -1.000 55.442 56.400 0.071 0.000 0.839 269 E CB 1.989 31.730 29.700 0.069 0.000 1.238 269 E HN 0.364 nan 8.360 nan 0.000 0.412 270 F N 1.574 121.524 119.950 0.000 0.000 2.572 270 F HA 0.046 4.576 4.527 0.004 0.000 0.370 270 F C -0.157 175.643 175.800 0.000 0.000 1.103 270 F CA 0.474 58.474 58.000 0.000 0.000 1.286 270 F CB 0.432 39.432 39.000 0.000 0.000 1.105 270 F HN 0.255 nan 8.300 nan 0.000 0.583 271 E N 4.841 124.525 120.200 -0.859 0.000 2.216 271 E HA 0.132 4.485 4.350 0.004 0.000 0.260 271 E C -1.145 174.890 176.600 -0.942 0.000 0.880 271 E CA -0.781 55.227 56.400 -0.655 0.000 0.765 271 E CB 1.562 31.072 29.700 -0.316 0.000 1.174 271 E HN 0.626 nan 8.360 nan 0.000 0.417 272 E N 2.314 122.156 120.200 -0.596 0.000 2.331 272 E HA 0.145 4.498 4.350 0.004 0.000 0.272 272 E C 0.093 176.601 176.600 -0.153 0.000 1.036 272 E CA -0.683 55.542 56.400 -0.291 0.000 0.864 272 E CB 0.621 30.363 29.700 0.071 0.000 1.035 272 E HN 0.664 nan 8.360 nan 0.000 0.408 273 C N 0.000 119.247 119.300 -0.088 0.000 2.653 273 C HA 0.000 4.463 4.460 0.004 0.000 0.325 273 C CA 0.000 58.987 59.018 -0.052 0.000 1.963 273 C CB 0.000 27.724 27.740 -0.027 0.000 2.134 273 C HN 0.000 nan 8.230 nan 0.000 0.568