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 3efp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTHFSQQDNF SVAARVLGAL FYYAPESAEA APLVAVLTSD GWETQWPLPE DATA SEQUENCE ASLAPLVTAF QTQCEETHAQ AWQRLFVGPW ALPSPPWGSV WLDRESVLFG DATA SEQUENCE DSTLALRQWM REKGIQFEMK QNEPEDHFGS LLLMAAWLAE NGRQTECEEL DATA SEQUENCE LAWHLFPWST RFLDVFIEKA EHPFYRALGE LARLTLAQWQ SQLLIPVAVK DATA SEQUENCE PLFR 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 T N 1.041 115.596 114.554 0.002 0.000 2.817 2 T HA 0.228 4.579 4.350 0.001 0.000 0.293 2 T C -0.370 174.330 174.700 0.000 0.000 0.964 2 T CA -0.215 61.883 62.100 -0.004 0.000 1.085 2 T CB 0.666 69.527 68.868 -0.011 0.000 0.921 2 T HN 0.184 nan 8.240 nan 0.000 0.502 3 H N 3.035 122.026 119.070 -0.132 0.000 2.790 3 H HA 0.017 4.573 4.556 0.001 0.000 0.358 3 H C 1.080 176.260 175.328 -0.245 0.000 1.103 3 H CA -0.199 55.720 56.048 -0.215 0.000 1.426 3 H CB 0.442 29.989 29.762 -0.358 0.000 1.424 3 H HN 0.743 nan 8.280 nan 0.000 0.599 4 F N 2.192 121.761 119.950 -0.635 0.000 2.250 4 F HA -0.182 4.346 4.527 0.001 0.000 0.301 4 F C 2.189 177.741 175.800 -0.414 0.000 1.077 4 F CA 0.880 58.635 58.000 -0.408 0.000 1.348 4 F CB -0.744 38.040 39.000 -0.361 0.000 1.040 4 F HN 0.345 nan 8.300 nan 0.000 0.509 5 S N -1.077 113.954 115.700 -1.115 0.000 2.522 5 S HA -0.038 4.432 4.470 0.001 0.000 0.227 5 S C 1.392 175.705 174.600 -0.479 0.000 0.986 5 S CA 0.272 57.722 58.200 -1.250 0.000 0.929 5 S CB -0.412 61.955 63.200 -1.387 0.000 0.769 5 S HN 0.561 nan 8.310 nan 0.000 0.529 6 Q N 1.187 120.827 119.800 -0.266 0.000 2.198 6 Q HA 0.312 4.652 4.340 0.001 0.000 0.209 6 Q C 0.377 176.347 176.000 -0.050 0.000 0.848 6 Q CA -0.012 55.713 55.803 -0.130 0.000 0.974 6 Q CB 0.330 28.994 28.738 -0.125 0.000 1.115 6 Q HN 0.970 nan 8.270 nan 0.000 0.494 7 Q N -1.687 118.107 119.800 -0.011 0.000 2.707 7 Q HA 0.319 4.659 4.340 0.001 0.000 0.307 7 Q C -1.204 174.853 176.000 0.096 0.000 0.934 7 Q CA -0.751 55.073 55.803 0.034 0.000 0.753 7 Q CB 0.763 29.516 28.738 0.025 0.000 1.478 7 Q HN -0.180 nan 8.270 nan 0.000 0.458 8 D N 0.824 121.274 120.400 0.084 0.000 2.701 8 D HA -0.184 4.456 4.640 0.001 0.000 0.235 8 D C -0.607 175.753 176.300 0.099 0.000 1.155 8 D CA 1.422 55.483 54.000 0.101 0.000 0.649 8 D CB -1.254 39.636 40.800 0.149 0.000 1.050 8 D HN 0.773 nan 8.370 nan 0.000 0.425 9 N N -1.993 116.742 118.700 0.058 0.000 2.693 9 N HA -0.287 4.454 4.740 0.001 0.000 0.249 9 N C 0.910 176.432 175.510 0.019 0.000 1.119 9 N CA 1.005 54.058 53.050 0.005 0.000 0.717 9 N CB -1.641 36.798 38.487 -0.080 0.000 1.071 9 N HN 0.527 nan 8.380 nan 0.000 0.555 10 F N 1.691 121.628 119.950 -0.022 0.000 2.065 10 F HA -0.277 4.251 4.527 0.001 0.000 0.298 10 F C 2.435 178.159 175.800 -0.125 0.000 1.112 10 F CA 2.422 60.376 58.000 -0.076 0.000 1.212 10 F CB -0.476 38.381 39.000 -0.238 0.000 0.975 10 F HN 0.259 nan 8.300 nan 0.000 0.476 11 S N -0.521 115.158 115.700 -0.035 0.000 2.406 11 S HA -0.106 4.365 4.470 0.001 0.000 0.228 11 S C 1.964 176.478 174.600 -0.143 0.000 1.020 11 S CA 1.109 59.241 58.200 -0.114 0.000 0.965 11 S CB -1.047 62.189 63.200 0.061 0.000 0.798 11 S HN 0.234 nan 8.310 nan 0.000 0.488 12 V N 2.488 122.338 119.914 -0.107 0.000 2.307 12 V HA -0.077 4.043 4.120 0.001 0.000 0.245 12 V C 3.174 179.178 176.094 -0.149 0.000 1.045 12 V CA 1.671 63.917 62.300 -0.090 0.000 1.024 12 V CB -1.467 30.310 31.823 -0.077 0.000 0.651 12 V HN 0.661 nan 8.190 nan 0.000 0.449 13 A N 0.070 122.717 122.820 -0.288 0.000 1.877 13 A HA -0.136 4.184 4.320 0.001 0.000 0.216 13 A C 2.437 180.025 177.584 0.005 0.000 1.186 13 A CA 2.170 53.968 52.037 -0.398 0.000 0.620 13 A CB -0.903 17.800 19.000 -0.494 0.000 0.822 13 A HN 0.572 nan 8.150 nan 0.000 0.443 14 A N -0.593 122.174 122.820 -0.088 0.000 1.908 14 A HA -0.189 4.132 4.320 0.001 0.000 0.218 14 A C 2.288 179.880 177.584 0.013 0.000 1.181 14 A CA 1.649 53.645 52.037 -0.069 0.000 0.627 14 A CB -0.477 18.152 19.000 -0.618 0.000 0.818 14 A HN 0.527 nan 8.150 nan 0.000 0.445 15 R N -0.828 119.674 120.500 0.003 0.000 2.075 15 R HA -0.057 4.284 4.340 0.001 0.000 0.232 15 R C 2.104 178.497 176.300 0.154 0.000 1.126 15 R CA 1.441 57.591 56.100 0.085 0.000 0.963 15 R CB -0.448 29.895 30.300 0.072 0.000 0.858 15 R HN 0.413 nan 8.270 nan 0.000 0.435 16 V N 1.567 121.582 119.914 0.169 0.000 2.295 16 V HA -0.241 3.880 4.120 0.001 0.000 0.246 16 V C 2.346 178.625 176.094 0.309 0.000 1.049 16 V CA 1.619 64.061 62.300 0.236 0.000 1.024 16 V CB -0.394 31.622 31.823 0.321 0.000 0.648 16 V HN 0.284 nan 8.190 nan 0.000 0.447 17 L N 0.242 121.693 121.223 0.379 0.000 2.027 17 L HA -0.063 4.278 4.340 0.001 0.000 0.206 17 L C 2.712 179.860 176.870 0.463 0.000 1.074 17 L CA 1.812 56.926 54.840 0.457 0.000 0.745 17 L CB -1.302 41.007 42.059 0.416 0.000 0.898 17 L HN 0.462 nan 8.230 nan 0.000 0.433 18 G N -0.239 108.722 108.800 0.269 0.000 2.446 18 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 18 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 18 G C 1.757 176.865 174.900 0.347 0.000 1.168 18 G CA 0.926 46.156 45.100 0.217 0.000 0.771 18 G HN 0.474 nan 8.290 nan 0.000 0.551 19 A N 0.241 123.273 122.820 0.354 0.000 1.933 19 A HA 0.151 4.471 4.320 0.001 0.000 0.218 19 A C 2.408 180.245 177.584 0.422 0.000 1.175 19 A CA 1.204 53.521 52.037 0.467 0.000 0.628 19 A CB -0.328 18.881 19.000 0.348 0.000 0.814 19 A HN 0.363 nan 8.150 nan 0.000 0.444 20 L N -2.328 119.114 121.223 0.364 0.000 2.313 20 L HA -0.011 4.330 4.340 0.001 0.000 0.214 20 L C 2.132 179.188 176.870 0.310 0.000 1.119 20 L CA 0.604 55.620 54.840 0.294 0.000 0.809 20 L CB -0.260 41.946 42.059 0.246 0.000 0.933 20 L HN 0.404 nan 8.230 nan 0.000 0.449 21 F N -2.129 118.006 119.950 0.307 0.000 2.335 21 F HA -0.163 4.365 4.527 0.001 0.000 0.296 21 F C 2.166 178.015 175.800 0.083 0.000 1.091 21 F CA 0.970 59.073 58.000 0.172 0.000 1.399 21 F CB -0.044 39.210 39.000 0.425 0.000 1.067 21 F HN -0.020 nan 8.300 nan 0.000 0.520 22 Y N -1.474 118.915 120.300 0.148 0.000 2.503 22 Y HA 0.145 4.696 4.550 0.001 0.000 0.277 22 Y C -0.361 175.385 175.900 -0.256 0.000 1.102 22 Y CA -0.046 57.932 58.100 -0.203 0.000 1.261 22 Y CB 0.063 38.233 38.460 -0.482 0.000 1.096 22 Y HN -0.158 nan 8.280 nan 0.000 0.546 23 Y N 0.003 120.308 120.300 0.007 0.000 2.468 23 Y HA 0.633 5.183 4.550 0.001 0.000 0.342 23 Y C 0.332 175.576 175.900 -1.093 0.000 1.021 23 Y CA -1.596 56.278 58.100 -0.377 0.000 1.079 23 Y CB 0.923 39.278 38.460 -0.175 0.000 1.226 23 Y HN -0.047 nan 8.280 nan 0.000 0.460 24 A N 4.256 126.277 122.820 -1.332 0.000 2.483 24 A HA 0.208 4.529 4.320 0.001 0.000 0.238 24 A C -1.581 175.580 177.584 -0.705 0.000 1.070 24 A CA -1.047 50.050 52.037 -1.567 0.000 0.770 24 A CB -0.134 18.366 19.000 -0.833 0.000 1.008 24 A HN 0.638 nan 8.150 nan 0.000 0.497 25 P HA -0.096 nan 4.420 nan 0.000 0.226 25 P C 0.520 177.710 177.300 -0.184 0.000 1.153 25 P CA 1.212 64.153 63.100 -0.264 0.000 0.777 25 P CB 0.223 31.823 31.700 -0.167 0.000 0.794 26 E N -0.004 120.100 120.200 -0.160 0.000 2.474 26 E HA 0.054 4.405 4.350 0.001 0.000 0.195 26 E C 0.749 177.280 176.600 -0.115 0.000 1.039 26 E CA -0.140 56.197 56.400 -0.105 0.000 0.881 26 E CB 0.175 29.837 29.700 -0.063 0.000 0.970 26 E HN 0.298 nan 8.360 nan 0.000 0.486 27 S N 0.048 115.653 115.700 -0.159 0.000 2.600 27 S HA 0.299 4.770 4.470 0.001 0.000 0.265 27 S C 1.349 175.863 174.600 -0.143 0.000 1.325 27 S CA -0.134 57.979 58.200 -0.146 0.000 1.002 27 S CB 1.681 64.780 63.200 -0.167 0.000 0.921 27 S HN 0.116 nan 8.310 nan 0.000 0.554 28 A N 0.919 123.655 122.820 -0.140 0.000 1.972 28 A HA -0.046 4.275 4.320 0.001 0.000 0.219 28 A C 1.965 179.442 177.584 -0.178 0.000 1.169 28 A CA 1.655 53.612 52.037 -0.135 0.000 0.635 28 A CB -0.999 17.932 19.000 -0.116 0.000 0.810 28 A HN 0.899 nan 8.150 nan 0.000 0.446 29 E N -0.278 119.749 120.200 -0.288 0.000 2.072 29 E HA 0.089 4.440 4.350 0.001 0.000 0.190 29 E C 2.039 178.513 176.600 -0.211 0.000 0.982 29 E CA 1.391 57.562 56.400 -0.383 0.000 0.803 29 E CB -0.254 28.856 29.700 -0.984 0.000 0.755 29 E HN 0.575 nan 8.360 nan 0.000 0.453 30 A N 0.224 122.946 122.820 -0.164 0.000 2.085 30 A HA 0.427 4.748 4.320 0.001 0.000 0.208 30 A C 2.163 179.688 177.584 -0.098 0.000 1.191 30 A CA 0.690 52.677 52.037 -0.083 0.000 0.799 30 A CB -0.213 18.739 19.000 -0.080 0.000 0.877 30 A HN 0.220 nan 8.150 nan 0.000 0.473 31 A N 1.237 123.989 122.820 -0.114 0.000 1.883 31 A HA -0.054 4.267 4.320 0.001 0.000 0.217 31 A C 0.096 177.636 177.584 -0.074 0.000 1.186 31 A CA 2.025 54.002 52.037 -0.099 0.000 0.624 31 A CB -1.671 17.277 19.000 -0.086 0.000 0.822 31 A HN 0.422 nan 8.150 nan 0.000 0.444 32 P HA -0.104 nan 4.420 nan 0.000 0.219 32 P C 1.246 178.527 177.300 -0.032 0.000 1.146 32 P CA 0.846 63.923 63.100 -0.037 0.000 0.808 32 P CB -0.096 31.584 31.700 -0.032 0.000 0.779 33 L N -1.927 119.274 121.223 -0.037 0.000 2.209 33 L HA -0.042 4.299 4.340 0.001 0.000 0.207 33 L C 2.239 179.064 176.870 -0.076 0.000 1.094 33 L CA 0.689 55.509 54.840 -0.034 0.000 0.790 33 L CB -0.864 41.196 42.059 0.003 0.000 0.932 33 L HN -0.165 nan 8.230 nan 0.000 0.447 34 V N 0.550 120.412 119.914 -0.087 0.000 2.343 34 V HA -0.266 3.855 4.120 0.001 0.000 0.247 34 V C 2.845 178.881 176.094 -0.096 0.000 1.051 34 V CA 1.781 63.998 62.300 -0.139 0.000 1.036 34 V CB -0.902 30.723 31.823 -0.331 0.000 0.654 34 V HN 0.456 nan 8.190 nan 0.000 0.451 35 A N 0.004 122.786 122.820 -0.064 0.000 1.883 35 A HA -0.181 4.140 4.320 0.001 0.000 0.217 35 A C 2.424 180.001 177.584 -0.012 0.000 1.186 35 A CA 2.230 54.255 52.037 -0.021 0.000 0.624 35 A CB -0.793 18.201 19.000 -0.011 0.000 0.822 35 A HN 0.325 nan 8.150 nan 0.000 0.444 36 V N 0.107 120.003 119.914 -0.031 0.000 2.287 36 V HA -0.262 3.859 4.120 0.001 0.000 0.248 36 V C 2.487 178.520 176.094 -0.102 0.000 1.053 36 V CA 2.051 64.344 62.300 -0.012 0.000 1.027 36 V CB -0.681 31.144 31.823 0.004 0.000 0.646 36 V HN 0.575 nan 8.190 nan 0.000 0.447 37 L N 0.434 121.441 121.223 -0.359 0.000 2.395 37 L HA -0.055 4.285 4.340 0.001 0.000 0.218 37 L C 2.213 178.832 176.870 -0.418 0.000 1.130 37 L CA 1.589 55.884 54.840 -0.907 0.000 0.826 37 L CB -0.657 40.532 42.059 -1.450 0.000 0.941 37 L HN 0.574 nan 8.230 nan 0.000 0.451 38 T N -5.286 109.232 114.554 -0.060 0.000 3.122 38 T HA 0.173 4.524 4.350 0.001 0.000 0.250 38 T C 0.675 175.469 174.700 0.156 0.000 1.067 38 T CA -0.243 61.936 62.100 0.132 0.000 0.966 38 T CB 0.273 69.241 68.868 0.166 0.000 1.002 38 T HN -0.022 nan 8.240 nan 0.000 0.542 39 S N 1.509 117.308 115.700 0.164 0.000 2.578 39 S HA 0.503 4.974 4.470 0.001 0.000 0.301 39 S C -0.684 174.077 174.600 0.268 0.000 1.091 39 S CA -0.814 57.493 58.200 0.179 0.000 1.032 39 S CB 1.274 64.554 63.200 0.132 0.000 1.064 39 S HN 0.311 nan 8.310 nan 0.000 0.508 40 D N 0.615 121.119 120.400 0.174 0.000 2.372 40 D HA 0.473 5.114 4.640 0.001 0.000 0.243 40 D C 1.202 177.562 176.300 0.100 0.000 1.121 40 D CA 1.244 55.316 54.000 0.121 0.000 0.898 40 D CB 0.978 41.816 40.800 0.063 0.000 1.202 40 D HN 0.812 nan 8.370 nan 0.000 0.428 41 G N 1.416 110.219 108.800 0.005 0.000 2.307 41 G HA2 -0.234 3.727 3.960 0.001 0.000 0.210 41 G HA3 -0.234 3.727 3.960 0.001 0.000 0.210 41 G C 1.182 176.093 174.900 0.019 0.000 1.005 41 G CA 0.262 45.366 45.100 0.007 0.000 0.634 41 G HN 0.578 nan 8.290 nan 0.000 0.496 42 W N 2.406 123.741 121.300 0.058 0.000 2.363 42 W HA -0.016 4.644 4.660 0.001 0.000 0.296 42 W C 1.789 178.392 176.519 0.140 0.000 1.212 42 W CA 1.882 59.281 57.345 0.090 0.000 1.260 42 W CB -0.822 28.660 29.460 0.037 0.000 1.131 42 W HN 0.486 nan 8.180 nan 0.000 0.530 43 E N 2.096 121.705 120.200 -0.985 0.000 2.265 43 E HA -0.226 4.124 4.350 0.001 0.000 0.196 43 E C 1.836 178.280 176.600 -0.259 0.000 0.996 43 E CA 2.313 58.151 56.400 -0.937 0.000 0.832 43 E CB -1.244 27.788 29.700 -1.113 0.000 0.756 43 E HN 0.377 nan 8.360 nan 0.000 0.491 44 T N -2.002 112.466 114.554 -0.143 0.000 3.067 44 T HA 0.010 4.360 4.350 0.001 0.000 0.261 44 T C 1.663 176.391 174.700 0.047 0.000 1.110 44 T CA 0.482 62.560 62.100 -0.036 0.000 1.113 44 T CB 0.239 69.087 68.868 -0.032 0.000 0.917 44 T HN 0.011 nan 8.240 nan 0.000 0.499 45 Q N -0.916 118.954 119.800 0.118 0.000 2.396 45 Q HA 0.160 4.500 4.340 0.001 0.000 0.220 45 Q C 0.652 176.768 176.000 0.194 0.000 0.900 45 Q CA -0.153 55.739 55.803 0.147 0.000 0.925 45 Q CB -0.015 28.825 28.738 0.170 0.000 1.065 45 Q HN 0.644 nan 8.270 nan 0.000 0.535 46 W N 5.668 127.051 121.300 0.138 0.000 2.264 46 W HA 0.043 4.703 4.660 0.001 0.000 0.331 46 W C -1.998 174.594 176.519 0.120 0.000 1.364 46 W CA -1.047 56.409 57.345 0.185 0.000 1.253 46 W CB 0.599 30.256 29.460 0.328 0.000 1.215 46 W HN -0.041 nan 8.180 nan 0.000 0.561 47 P HA 0.146 nan 4.420 nan 0.000 0.225 47 P C -0.764 176.626 177.300 0.149 0.000 1.768 47 P CA 0.647 63.751 63.100 0.006 0.000 0.943 47 P CB -0.271 31.404 31.700 -0.041 0.000 1.936 48 L N 0.656 122.042 121.223 0.271 0.000 2.469 48 L HA 0.510 4.851 4.340 0.001 0.000 0.256 48 L C -2.509 174.443 176.870 0.137 0.000 1.006 48 L CA -2.805 52.164 54.840 0.215 0.000 0.832 48 L CB 2.598 44.834 42.059 0.295 0.000 1.421 48 L HN -0.192 nan 8.230 nan 0.000 0.410 49 P HA 0.073 nan 4.420 nan 0.000 0.266 49 P C 0.051 177.360 177.300 0.015 0.000 1.195 49 P CA -0.044 63.078 63.100 0.036 0.000 0.768 49 P CB 0.622 32.333 31.700 0.018 0.000 0.838 50 E N 1.795 121.987 120.200 -0.013 0.000 2.110 50 E HA -0.205 4.146 4.350 0.001 0.000 0.193 50 E C 1.877 178.442 176.600 -0.059 0.000 0.988 50 E CA 1.404 57.769 56.400 -0.058 0.000 0.804 50 E CB -0.257 29.401 29.700 -0.069 0.000 0.745 50 E HN 0.523 nan 8.360 nan 0.000 0.458 51 A N 0.907 123.706 122.820 -0.035 0.000 1.933 51 A HA -0.162 4.158 4.320 0.001 0.000 0.218 51 A C 2.305 179.871 177.584 -0.029 0.000 1.175 51 A CA 1.491 53.509 52.037 -0.032 0.000 0.628 51 A CB -0.280 18.707 19.000 -0.022 0.000 0.814 51 A HN 0.101 nan 8.150 nan 0.000 0.444 52 S N -0.309 115.379 115.700 -0.020 0.000 2.406 52 S HA 0.036 4.507 4.470 0.001 0.000 0.228 52 S C 1.583 176.174 174.600 -0.014 0.000 1.020 52 S CA 1.050 59.242 58.200 -0.014 0.000 0.965 52 S CB -0.261 62.940 63.200 0.000 0.000 0.798 52 S HN 0.529 nan 8.310 nan 0.000 0.488 53 L N 0.812 122.018 121.223 -0.028 0.000 2.446 53 L HA 0.151 4.491 4.340 0.001 0.000 0.219 53 L C 2.588 179.429 176.870 -0.049 0.000 1.116 53 L CA 0.433 55.252 54.840 -0.035 0.000 0.844 53 L CB -0.656 41.306 42.059 -0.162 0.000 0.970 53 L HN 0.276 nan 8.230 nan 0.000 0.457 54 A N 1.772 124.556 122.820 -0.061 0.000 1.873 54 A HA -0.141 4.180 4.320 0.001 0.000 0.218 54 A C 0.057 177.631 177.584 -0.016 0.000 1.193 54 A CA 1.788 53.792 52.037 -0.054 0.000 0.629 54 A CB -1.832 17.139 19.000 -0.048 0.000 0.826 54 A HN 0.288 nan 8.150 nan 0.000 0.447 55 P HA -0.112 nan 4.420 nan 0.000 0.220 55 P C 1.420 178.701 177.300 -0.032 0.000 1.148 55 P CA 0.908 63.993 63.100 -0.026 0.000 0.803 55 P CB -0.199 31.475 31.700 -0.042 0.000 0.782 56 L N -1.100 120.120 121.223 -0.005 0.000 2.109 56 L HA -0.075 4.266 4.340 0.001 0.000 0.207 56 L C 2.673 179.661 176.870 0.195 0.000 1.086 56 L CA 0.813 55.627 54.840 -0.044 0.000 0.760 56 L CB -1.076 41.013 42.059 0.050 0.000 0.910 56 L HN -0.182 nan 8.230 nan 0.000 0.437 57 V N 0.068 120.198 119.914 0.359 0.000 2.282 57 V HA -0.322 3.798 4.120 0.001 0.000 0.249 57 V C 2.600 178.875 176.094 0.301 0.000 1.057 57 V CA 2.553 65.133 62.300 0.465 0.000 1.032 57 V CB -0.841 31.068 31.823 0.143 0.000 0.645 57 V HN 0.504 nan 8.190 nan 0.000 0.447 58 T N 0.181 114.817 114.554 0.136 0.000 2.777 58 T HA -0.121 4.230 4.350 0.001 0.000 0.266 58 T C 2.049 176.790 174.700 0.069 0.000 1.040 58 T CA 1.511 63.663 62.100 0.087 0.000 1.141 58 T CB -0.439 68.449 68.868 0.033 0.000 0.868 58 T HN 0.574 nan 8.240 nan 0.000 0.444 59 A N 1.219 124.031 122.820 -0.013 0.000 1.877 59 A HA 0.014 4.334 4.320 0.001 0.000 0.216 59 A C 1.909 179.463 177.584 -0.051 0.000 1.186 59 A CA 1.205 53.182 52.037 -0.100 0.000 0.620 59 A CB -1.064 17.784 19.000 -0.254 0.000 0.822 59 A HN 0.426 nan 8.150 nan 0.000 0.443 60 F N 0.106 120.067 119.950 0.019 0.000 2.307 60 F HA -0.158 4.369 4.527 0.001 0.000 0.301 60 F C 2.401 178.319 175.800 0.196 0.000 1.076 60 F CA 1.679 59.697 58.000 0.030 0.000 1.383 60 F CB -0.256 38.679 39.000 -0.108 0.000 1.055 60 F HN 0.347 nan 8.300 nan 0.000 0.526 61 Q N -1.221 118.764 119.800 0.309 0.000 2.247 61 Q HA 0.103 4.443 4.340 0.001 0.000 0.211 61 Q C 0.197 176.294 176.000 0.161 0.000 0.861 61 Q CA -0.007 55.940 55.803 0.240 0.000 0.949 61 Q CB 0.391 29.250 28.738 0.202 0.000 1.115 61 Q HN 0.078 nan 8.270 nan 0.000 0.507 62 T N 2.478 117.112 114.554 0.133 0.000 2.799 62 T HA 0.059 4.410 4.350 0.001 0.000 0.296 62 T C 0.184 174.920 174.700 0.060 0.000 0.947 62 T CA -0.071 62.068 62.100 0.066 0.000 1.141 62 T CB 0.655 69.534 68.868 0.017 0.000 0.891 62 T HN 0.051 nan 8.240 nan 0.000 0.533 63 Q N 1.260 121.079 119.800 0.031 0.000 2.394 63 Q HA 0.394 4.735 4.340 0.001 0.000 0.248 63 Q C -0.099 175.878 176.000 -0.038 0.000 0.992 63 Q CA -0.176 55.632 55.803 0.007 0.000 0.888 63 Q CB 1.213 29.955 28.738 0.006 0.000 1.257 63 Q HN 0.769 nan 8.270 nan 0.000 0.462 64 C N 1.290 120.559 119.300 -0.051 0.000 2.931 64 C HA 0.138 4.599 4.460 0.001 0.000 0.370 64 C C 1.613 176.590 174.990 -0.021 0.000 1.071 64 C CA -0.501 58.464 59.018 -0.088 0.000 1.266 64 C CB 1.223 28.788 27.740 -0.291 0.000 1.691 64 C HN 1.081 nan 8.230 nan 0.000 0.511 65 E N 2.400 122.594 120.200 -0.009 0.000 2.070 65 E HA -0.210 4.141 4.350 0.001 0.000 0.197 65 E C 0.743 177.373 176.600 0.050 0.000 1.004 65 E CA 1.624 58.033 56.400 0.016 0.000 0.805 65 E CB -0.032 29.677 29.700 0.015 0.000 0.744 65 E HN 0.776 nan 8.360 nan 0.000 0.451 66 E N 1.270 121.528 120.200 0.096 0.000 2.366 66 E HA -0.007 4.344 4.350 0.001 0.000 0.266 66 E C -0.395 176.341 176.600 0.227 0.000 1.015 66 E CA 0.095 56.595 56.400 0.167 0.000 0.906 66 E CB 0.533 30.379 29.700 0.245 0.000 0.979 66 E HN 0.313 nan 8.360 nan 0.000 0.443 67 T N 1.480 116.100 114.554 0.109 0.000 2.788 67 T HA 0.069 4.420 4.350 0.001 0.000 0.287 67 T C 0.993 175.696 174.700 0.005 0.000 1.007 67 T CA 0.039 62.149 62.100 0.017 0.000 1.005 67 T CB 0.652 69.513 68.868 -0.011 0.000 1.012 67 T HN 0.633 nan 8.240 nan 0.000 0.530 68 H N 0.483 119.532 119.070 -0.035 0.000 2.353 68 H HA 0.046 4.602 4.556 0.001 0.000 0.300 68 H C 2.573 177.943 175.328 0.070 0.000 1.090 68 H CA 1.076 57.061 56.048 -0.104 0.000 1.327 68 H CB -0.287 29.323 29.762 -0.253 0.000 1.383 68 H HN 0.774 nan 8.280 nan 0.000 0.508 69 A N 0.996 123.912 122.820 0.160 0.000 1.908 69 A HA -0.256 4.065 4.320 0.001 0.000 0.218 69 A C 2.186 179.875 177.584 0.176 0.000 1.181 69 A CA 1.779 53.906 52.037 0.150 0.000 0.627 69 A CB -0.471 18.574 19.000 0.074 0.000 0.818 69 A HN 0.455 nan 8.150 nan 0.000 0.445 70 Q N -0.815 119.055 119.800 0.117 0.000 2.079 70 Q HA -0.048 4.293 4.340 0.001 0.000 0.200 70 Q C 2.451 178.506 176.000 0.092 0.000 0.974 70 Q CA 1.321 57.182 55.803 0.096 0.000 0.840 70 Q CB -0.370 28.415 28.738 0.078 0.000 0.898 70 Q HN 0.685 nan 8.270 nan 0.000 0.430 71 A N 0.036 122.907 122.820 0.084 0.000 1.902 71 A HA -0.210 4.111 4.320 0.001 0.000 0.217 71 A C 1.720 179.280 177.584 -0.040 0.000 1.181 71 A CA 1.248 53.301 52.037 0.027 0.000 0.623 71 A CB -1.027 17.947 19.000 -0.043 0.000 0.818 71 A HN 0.627 nan 8.150 nan 0.000 0.443 72 W N 0.489 121.701 121.300 -0.147 0.000 2.358 72 W HA -0.206 4.455 4.660 0.001 0.000 0.303 72 W C 2.441 178.997 176.519 0.061 0.000 1.208 72 W CA 2.166 59.450 57.345 -0.103 0.000 1.274 72 W CB -0.219 29.234 29.460 -0.011 0.000 1.138 72 W HN 0.474 nan 8.180 nan 0.000 0.515 73 Q N 0.846 120.795 119.800 0.249 0.000 2.030 73 Q HA -0.284 4.057 4.340 0.001 0.000 0.204 73 Q C 2.378 178.339 176.000 -0.064 0.000 0.986 73 Q CA 2.678 58.546 55.803 0.108 0.000 0.843 73 Q CB -0.694 28.116 28.738 0.120 0.000 0.904 73 Q HN 0.354 nan 8.270 nan 0.000 0.420 74 R N -0.658 119.804 120.500 -0.064 0.000 2.096 74 R HA -0.095 4.246 4.340 0.001 0.000 0.235 74 R C 2.035 178.227 176.300 -0.180 0.000 1.127 74 R CA 1.529 57.573 56.100 -0.093 0.000 0.968 74 R CB -0.192 30.081 30.300 -0.044 0.000 0.861 74 R HN 0.420 nan 8.270 nan 0.000 0.440 75 L N -1.026 120.002 121.223 -0.324 0.000 2.249 75 L HA 0.062 4.403 4.340 0.001 0.000 0.207 75 L C 1.094 177.490 176.870 -0.790 0.000 1.090 75 L CA 0.657 55.151 54.840 -0.576 0.000 0.802 75 L CB 0.135 41.712 42.059 -0.804 0.000 0.947 75 L HN 0.160 nan 8.230 nan 0.000 0.453 76 F N -2.991 116.660 119.950 -0.499 0.000 2.784 76 F HA 0.170 4.697 4.527 0.001 0.000 0.323 76 F C 1.413 176.958 175.800 -0.424 0.000 1.085 76 F CA 0.020 57.657 58.000 -0.605 0.000 1.196 76 F CB 0.354 38.576 39.000 -1.297 0.000 1.053 76 F HN -0.294 nan 8.300 nan 0.000 0.578 77 V N -1.421 118.383 119.914 -0.183 0.000 3.097 77 V HA 0.767 4.888 4.120 0.001 0.000 0.223 77 V C 1.006 177.094 176.094 -0.010 0.000 1.199 77 V CA 0.607 62.879 62.300 -0.047 0.000 1.260 77 V CB 0.211 32.028 31.823 -0.010 0.000 1.155 77 V HN 0.232 nan 8.190 nan 0.000 0.509 78 G N 0.286 109.047 108.800 -0.065 0.000 2.350 78 G HA2 0.160 4.120 3.960 0.001 0.000 0.276 78 G HA3 0.160 4.120 3.960 0.001 0.000 0.276 78 G C -2.655 172.091 174.900 -0.256 0.000 1.313 78 G CA 0.291 45.325 45.100 -0.110 0.000 0.903 78 G HN 0.074 nan 8.290 nan 0.000 0.490 79 P HA 0.139 nan 4.420 nan 0.000 0.231 79 P C 0.375 177.552 177.300 -0.205 0.000 1.168 79 P CA 0.528 63.342 63.100 -0.477 0.000 0.779 79 P CB 0.185 31.373 31.700 -0.853 0.000 0.844 80 W N 0.853 122.159 121.300 0.011 0.000 2.089 80 W HA 0.510 5.171 4.660 0.001 0.000 0.362 80 W C 0.728 177.251 176.519 0.006 0.000 1.362 80 W CA -1.557 55.791 57.345 0.006 0.000 1.460 80 W CB 0.155 29.614 29.460 -0.002 0.000 1.204 80 W HN -0.154 nan 8.180 nan 0.000 0.657 81 A N 1.590 124.582 122.820 0.286 0.000 2.565 81 A HA 0.165 4.485 4.320 0.001 0.000 0.237 81 A C -0.291 177.362 177.584 0.115 0.000 1.053 81 A CA -0.137 51.993 52.037 0.154 0.000 0.755 81 A CB -0.264 18.795 19.000 0.099 0.000 0.980 81 A HN 0.595 nan 8.150 nan 0.000 0.506 82 L N 3.940 125.217 121.223 0.091 0.000 2.380 82 L HA 0.188 4.528 4.340 0.001 0.000 0.273 82 L C -1.293 175.604 176.870 0.044 0.000 1.138 82 L CA -1.553 53.311 54.840 0.040 0.000 0.832 82 L CB 0.587 42.674 42.059 0.047 0.000 1.124 82 L HN 0.556 nan 8.230 nan 0.000 0.454 83 P HA -0.112 nan 4.420 nan 0.000 0.217 83 P C 0.347 177.712 177.300 0.107 0.000 1.150 83 P CA 0.933 64.043 63.100 0.017 0.000 0.832 83 P CB 0.318 31.977 31.700 -0.067 0.000 0.787 84 S N -1.062 114.751 115.700 0.188 0.000 2.496 84 S HA 0.417 4.888 4.470 0.001 0.000 0.221 84 S C -2.911 172.038 174.600 0.582 0.000 1.260 84 S CA -1.583 56.896 58.200 0.465 0.000 1.181 84 S CB 0.153 63.597 63.200 0.408 0.000 1.136 84 S HN -0.238 nan 8.310 nan 0.000 0.467 85 P HA 0.150 nan 4.420 nan 0.000 0.264 85 P C -2.208 175.277 177.300 0.308 0.000 1.193 85 P CA -1.032 62.239 63.100 0.285 0.000 0.763 85 P CB 0.300 32.117 31.700 0.195 0.000 0.810 86 P HA 0.048 nan 4.420 nan 0.000 0.255 86 P C -0.654 176.160 177.300 -0.810 0.000 1.357 86 P CA 0.440 63.069 63.100 -0.784 0.000 0.839 86 P CB 0.255 31.362 31.700 -0.988 0.000 1.356 87 W N -0.230 120.976 121.300 -0.156 0.000 2.529 87 W HA 0.369 5.030 4.660 0.001 0.000 0.321 87 W C 1.400 177.566 176.519 -0.589 0.000 1.047 87 W CA -0.507 56.668 57.345 -0.284 0.000 1.216 87 W CB 1.377 30.726 29.460 -0.186 0.000 1.357 87 W HN -0.058 nan 8.180 nan 0.000 0.489 88 G N 1.345 109.591 108.800 -0.923 0.000 2.469 88 G HA2 -0.335 3.625 3.960 0.001 0.000 0.219 88 G HA3 -0.335 3.625 3.960 0.001 0.000 0.219 88 G C 1.564 176.121 174.900 -0.573 0.000 1.150 88 G CA 1.698 45.822 45.100 -1.626 0.000 0.763 88 G HN 0.481 nan 8.290 nan 0.000 0.561 89 S N 0.020 115.563 115.700 -0.262 0.000 2.447 89 S HA -0.012 4.459 4.470 0.001 0.000 0.233 89 S C 2.183 176.729 174.600 -0.089 0.000 1.006 89 S CA 1.094 59.227 58.200 -0.112 0.000 0.957 89 S CB -0.120 63.033 63.200 -0.079 0.000 0.773 89 S HN 0.113 nan 8.310 nan 0.000 0.507 90 V N 0.350 120.171 119.914 -0.155 0.000 2.407 90 V HA -0.141 3.980 4.120 0.001 0.000 0.248 90 V C 2.110 178.015 176.094 -0.314 0.000 1.055 90 V CA 1.798 63.926 62.300 -0.287 0.000 1.049 90 V CB -0.963 30.591 31.823 -0.449 0.000 0.662 90 V HN 0.694 nan 8.190 nan 0.000 0.455 91 W N -1.064 120.246 121.300 0.016 0.000 2.576 91 W HA 0.226 4.887 4.660 0.001 0.000 0.275 91 W C 2.034 178.680 176.519 0.211 0.000 1.241 91 W CA 0.111 57.533 57.345 0.129 0.000 1.328 91 W CB -0.279 29.290 29.460 0.183 0.000 1.092 91 W HN 0.099 nan 8.180 nan 0.000 0.586 92 L N -0.772 120.646 121.223 0.324 0.000 2.408 92 L HA 0.111 4.452 4.340 0.001 0.000 0.215 92 L C 0.780 177.856 176.870 0.344 0.000 1.081 92 L CA 0.268 55.315 54.840 0.346 0.000 0.840 92 L CB -0.270 41.908 42.059 0.199 0.000 1.002 92 L HN -0.222 nan 8.230 nan 0.000 0.468 93 D N 0.795 121.282 120.400 0.144 0.000 2.351 93 D HA -0.012 4.629 4.640 0.001 0.000 0.251 93 D C 1.035 177.150 176.300 -0.308 0.000 1.137 93 D CA 0.025 54.002 54.000 -0.038 0.000 0.879 93 D CB 1.552 42.320 40.800 -0.054 0.000 1.181 93 D HN -0.038 nan 8.370 nan 0.000 0.448 94 R N 2.385 122.481 120.500 -0.674 0.000 2.170 94 R HA -0.145 4.195 4.340 0.001 0.000 0.242 94 R C 0.759 176.690 176.300 -0.615 0.000 1.145 94 R CA 1.304 56.635 56.100 -1.281 0.000 0.984 94 R CB 0.307 30.112 30.300 -0.824 0.000 0.869 94 R HN 0.421 nan 8.270 nan 0.000 0.455 95 E N -0.566 119.443 120.200 -0.318 0.000 2.481 95 E HA 0.085 4.436 4.350 0.001 0.000 0.198 95 E C 0.093 176.622 176.600 -0.119 0.000 1.027 95 E CA 0.144 56.439 56.400 -0.175 0.000 0.900 95 E CB 0.843 30.468 29.700 -0.126 0.000 0.993 95 E HN 0.131 nan 8.360 nan 0.000 0.482 96 S N -0.084 115.547 115.700 -0.114 0.000 3.635 96 S HA -0.145 4.326 4.470 0.001 0.000 0.328 96 S C 0.475 175.018 174.600 -0.095 0.000 1.135 96 S CA 0.677 58.821 58.200 -0.094 0.000 0.942 96 S CB -2.152 60.989 63.200 -0.098 0.000 0.930 96 S HN 0.300 nan 8.310 nan 0.000 0.512 97 V N -1.135 118.731 119.914 -0.079 0.000 3.036 97 V HA 0.639 4.760 4.120 0.001 0.000 0.308 97 V C 0.934 176.986 176.094 -0.069 0.000 1.070 97 V CA -1.156 61.106 62.300 -0.064 0.000 1.056 97 V CB 0.895 32.693 31.823 -0.041 0.000 1.084 97 V HN 0.337 nan 8.190 nan 0.000 0.471 98 L N 1.154 122.332 121.223 -0.075 0.000 2.456 98 L HA 0.448 4.789 4.340 0.001 0.000 0.257 98 L C 0.294 177.196 176.870 0.053 0.000 1.162 98 L CA -0.465 54.298 54.840 -0.128 0.000 0.808 98 L CB 0.003 41.910 42.059 -0.252 0.000 1.136 98 L HN 0.791 nan 8.230 nan 0.000 0.466 99 F N -0.185 119.688 119.950 -0.128 0.000 3.067 99 F HA -0.212 4.315 4.527 0.001 0.000 0.279 99 F C 1.207 176.976 175.800 -0.051 0.000 0.945 99 F CA 0.508 58.465 58.000 -0.072 0.000 0.948 99 F CB -1.771 37.185 39.000 -0.073 0.000 0.898 99 F HN 0.629 nan 8.300 nan 0.000 0.746 100 G N 0.809 109.634 108.800 0.042 0.000 2.508 100 G HA2 0.292 4.252 3.960 0.001 0.000 0.278 100 G HA3 0.292 4.252 3.960 0.001 0.000 0.278 100 G C 0.840 175.764 174.900 0.039 0.000 1.389 100 G CA 0.239 45.353 45.100 0.025 0.000 1.050 100 G HN 0.319 nan 8.290 nan 0.000 0.522 101 D N -1.131 119.285 120.400 0.027 0.000 2.144 101 D HA -0.160 4.480 4.640 0.001 0.000 0.200 101 D C 2.378 178.718 176.300 0.067 0.000 0.978 101 D CA 1.774 55.800 54.000 0.043 0.000 0.833 101 D CB -0.769 40.049 40.800 0.030 0.000 0.961 101 D HN 0.344 nan 8.370 nan 0.000 0.470 102 S N -0.402 115.339 115.700 0.068 0.000 2.423 102 S HA -0.120 4.351 4.470 0.001 0.000 0.231 102 S C 1.934 176.592 174.600 0.096 0.000 1.014 102 S CA 1.280 59.542 58.200 0.102 0.000 0.965 102 S CB -1.006 62.252 63.200 0.096 0.000 0.785 102 S HN 0.291 nan 8.310 nan 0.000 0.495 103 T N 2.745 117.328 114.554 0.049 0.000 2.821 103 T HA 0.084 4.434 4.350 0.001 0.000 0.267 103 T C 1.640 176.381 174.700 0.068 0.000 1.046 103 T CA 1.159 63.277 62.100 0.031 0.000 1.139 103 T CB -0.477 68.374 68.868 -0.027 0.000 0.871 103 T HN 0.316 nan 8.240 nan 0.000 0.454 104 L N 1.620 122.895 121.223 0.087 0.000 2.056 104 L HA 0.205 4.546 4.340 0.001 0.000 0.207 104 L C 2.596 179.531 176.870 0.108 0.000 1.078 104 L CA 1.658 56.557 54.840 0.099 0.000 0.749 104 L CB -1.064 41.049 42.059 0.089 0.000 0.901 104 L HN 0.203 nan 8.230 nan 0.000 0.433 105 A N -0.417 122.478 122.820 0.124 0.000 1.908 105 A HA -0.210 4.111 4.320 0.001 0.000 0.218 105 A C 2.245 179.928 177.584 0.164 0.000 1.181 105 A CA 1.966 54.111 52.037 0.180 0.000 0.627 105 A CB -1.048 18.085 19.000 0.222 0.000 0.818 105 A HN 0.520 nan 8.150 nan 0.000 0.445 106 L N -0.042 121.187 121.223 0.010 0.000 2.017 106 L HA -0.136 4.205 4.340 0.001 0.000 0.208 106 L C 2.435 179.327 176.870 0.037 0.000 1.073 106 L CA 2.592 57.268 54.840 -0.273 0.000 0.745 106 L CB -0.698 41.246 42.059 -0.191 0.000 0.894 106 L HN 0.471 nan 8.230 nan 0.000 0.432 107 R N -0.854 119.697 120.500 0.085 0.000 2.083 107 R HA -0.222 4.119 4.340 0.001 0.000 0.237 107 R C 2.320 178.697 176.300 0.128 0.000 1.137 107 R CA 2.160 58.329 56.100 0.115 0.000 0.951 107 R CB -0.312 30.054 30.300 0.110 0.000 0.851 107 R HN 0.589 nan 8.270 nan 0.000 0.434 108 Q N -0.973 118.910 119.800 0.139 0.000 2.084 108 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 108 Q C 1.722 177.831 176.000 0.182 0.000 0.978 108 Q CA 1.877 57.763 55.803 0.140 0.000 0.844 108 Q CB -0.291 28.532 28.738 0.141 0.000 0.898 108 Q HN 0.506 nan 8.270 nan 0.000 0.426 109 W N 1.087 122.427 121.300 0.066 0.000 2.355 109 W HA -0.185 4.476 4.660 0.001 0.000 0.309 109 W C 1.841 178.409 176.519 0.083 0.000 1.206 109 W CA 1.528 58.947 57.345 0.122 0.000 1.284 109 W CB -0.120 29.468 29.460 0.213 0.000 1.145 109 W HN 0.032 nan 8.180 nan 0.000 0.502 110 M N 0.068 119.747 119.600 0.132 0.000 2.080 110 M HA -0.239 4.242 4.480 0.001 0.000 0.260 110 M C 2.382 178.603 176.300 -0.132 0.000 1.068 110 M CA 2.177 57.425 55.300 -0.087 0.000 1.109 110 M CB -0.823 31.852 32.600 0.126 0.000 1.342 110 M HN 0.016 nan 8.290 nan 0.000 0.405 111 R N 0.618 121.098 120.500 -0.033 0.000 2.083 111 R HA -0.210 4.131 4.340 0.001 0.000 0.237 111 R C 2.084 178.340 176.300 -0.074 0.000 1.137 111 R CA 1.993 58.077 56.100 -0.027 0.000 0.951 111 R CB -0.278 30.031 30.300 0.015 0.000 0.851 111 R HN 0.451 nan 8.270 nan 0.000 0.434 112 E N 0.074 120.216 120.200 -0.097 0.000 2.160 112 E HA -0.181 4.169 4.350 0.001 0.000 0.195 112 E C 0.861 177.345 176.600 -0.194 0.000 0.991 112 E CA 1.125 57.457 56.400 -0.114 0.000 0.810 112 E CB 0.250 29.903 29.700 -0.079 0.000 0.742 112 E HN 0.107 nan 8.360 nan 0.000 0.466 113 K N -0.676 119.517 120.400 -0.345 0.000 2.404 113 K HA 0.099 4.420 4.320 0.001 0.000 0.194 113 K C 0.912 177.385 176.600 -0.211 0.000 1.023 113 K CA 0.684 56.750 56.287 -0.369 0.000 1.094 113 K CB 0.638 32.712 32.500 -0.711 0.000 0.841 113 K HN 0.291 nan 8.250 nan 0.000 0.523 114 G N 2.152 110.870 108.800 -0.137 0.000 2.203 114 G HA2 -0.277 3.684 3.960 0.001 0.000 0.263 114 G HA3 -0.277 3.684 3.960 0.001 0.000 0.263 114 G C 0.128 175.025 174.900 -0.005 0.000 1.012 114 G CA 0.063 45.130 45.100 -0.056 0.000 0.749 114 G HN 0.345 nan 8.290 nan 0.000 0.512 115 I N 0.682 121.239 120.570 -0.023 0.000 2.379 115 I HA 0.206 4.377 4.170 0.001 0.000 0.290 115 I C 0.666 176.848 176.117 0.108 0.000 1.063 115 I CA 0.202 61.564 61.300 0.104 0.000 1.351 115 I CB 0.828 38.881 38.000 0.088 0.000 1.410 115 I HN 0.172 nan 8.210 nan 0.000 0.505 116 Q N 6.941 126.817 119.800 0.128 0.000 2.348 116 Q HA 0.453 4.794 4.340 0.001 0.000 0.265 116 Q C -1.107 174.900 176.000 0.011 0.000 0.998 116 Q CA -0.428 55.411 55.803 0.061 0.000 0.831 116 Q CB 2.101 30.857 28.738 0.031 0.000 1.251 116 Q HN 0.555 nan 8.270 nan 0.000 0.456 117 F N 2.255 122.099 119.950 -0.177 0.000 3.167 117 F HA 0.241 4.769 4.527 0.001 0.000 0.389 117 F C -0.876 174.830 175.800 -0.157 0.000 1.233 117 F CA -0.315 57.511 58.000 -0.290 0.000 1.238 117 F CB 0.946 39.748 39.000 -0.329 0.000 1.971 117 F HN 0.395 nan 8.300 nan 0.000 0.651 118 E N 5.330 125.367 120.200 -0.270 0.000 2.249 118 E HA 0.427 4.778 4.350 0.001 0.000 0.280 118 E C -0.109 176.364 176.600 -0.212 0.000 1.016 118 E CA -0.468 55.844 56.400 -0.147 0.000 0.830 118 E CB 1.612 31.256 29.700 -0.092 0.000 1.081 118 E HN 0.438 nan 8.360 nan 0.000 0.395 119 M N 1.003 120.561 119.600 -0.071 0.000 2.424 119 M HA 0.337 4.817 4.480 0.001 0.000 0.243 119 M C 0.061 176.417 176.300 0.093 0.000 0.874 119 M CA -0.795 54.494 55.300 -0.018 0.000 1.442 119 M CB 0.071 32.658 32.600 -0.020 0.000 1.345 119 M HN 0.261 nan 8.290 nan 0.000 0.767 120 K N 1.715 122.238 120.400 0.204 0.000 2.527 120 K HA -0.043 4.277 4.320 0.001 0.000 0.278 120 K C -0.048 176.638 176.600 0.143 0.000 0.981 120 K CA 0.320 56.711 56.287 0.174 0.000 1.009 120 K CB 0.147 32.764 32.500 0.194 0.000 0.895 120 K HN 0.320 nan 8.250 nan 0.000 0.493 121 Q N 2.783 122.647 119.800 0.107 0.000 2.286 121 Q HA -0.107 4.234 4.340 0.001 0.000 0.290 121 Q C -0.376 175.694 176.000 0.116 0.000 1.049 121 Q CA 0.733 56.593 55.803 0.094 0.000 0.923 121 Q CB 0.238 29.014 28.738 0.063 0.000 1.183 121 Q HN 0.622 nan 8.270 nan 0.000 0.383 122 N N 1.350 120.129 118.700 0.132 0.000 2.965 122 N HA -0.172 4.568 4.740 0.001 0.000 0.232 122 N C -1.255 174.437 175.510 0.304 0.000 0.913 122 N CA 1.484 54.626 53.050 0.153 0.000 0.981 122 N CB -0.810 37.724 38.487 0.080 0.000 1.077 122 N HN 0.786 nan 8.380 nan 0.000 0.589 123 E N 0.798 121.169 120.200 0.286 0.000 2.214 123 E HA 0.444 4.795 4.350 0.001 0.000 0.274 123 E C -2.293 174.337 176.600 0.050 0.000 0.977 123 E CA -1.647 54.876 56.400 0.206 0.000 0.827 123 E CB 1.449 31.294 29.700 0.241 0.000 1.130 123 E HN 0.024 nan 8.360 nan 0.000 0.394 124 P HA 0.113 nan 4.420 nan 0.000 0.276 124 P C -0.214 177.029 177.300 -0.094 0.000 1.252 124 P CA -0.181 62.458 63.100 -0.769 0.000 0.802 124 P CB 0.718 31.699 31.700 -1.199 0.000 1.035 125 E N 0.011 120.184 120.200 -0.045 0.000 2.418 125 E HA -0.106 4.244 4.350 0.001 0.000 0.197 125 E C 0.523 177.217 176.600 0.158 0.000 1.026 125 E CA 0.917 57.375 56.400 0.096 0.000 0.862 125 E CB -0.478 29.279 29.700 0.094 0.000 0.799 125 E HN 0.514 nan 8.360 nan 0.000 0.518 126 D N -0.637 119.866 120.400 0.172 0.000 2.491 126 D HA -0.069 4.572 4.640 0.001 0.000 0.228 126 D C -0.014 176.492 176.300 0.343 0.000 1.183 126 D CA -0.339 53.796 54.000 0.225 0.000 0.827 126 D CB -0.508 40.350 40.800 0.098 0.000 0.989 126 D HN 0.077 nan 8.370 nan 0.000 0.494 127 H N 0.494 119.748 119.070 0.307 0.000 2.848 127 H HA -0.014 4.543 4.556 0.001 0.000 0.341 127 H C 0.509 175.953 175.328 0.194 0.000 1.060 127 H CA -0.150 55.989 56.048 0.152 0.000 1.444 127 H CB 0.611 30.517 29.762 0.240 0.000 1.446 127 H HN 0.068 nan 8.280 nan 0.000 0.583 128 F N 4.595 124.519 119.950 -0.042 0.000 2.091 128 F HA -0.198 4.329 4.527 0.001 0.000 0.299 128 F C 2.160 178.003 175.800 0.071 0.000 1.103 128 F CA 2.298 60.255 58.000 -0.070 0.000 1.228 128 F CB -0.557 38.126 39.000 -0.528 0.000 0.984 128 F HN 0.672 nan 8.300 nan 0.000 0.477 129 G N -0.711 108.388 108.800 0.497 0.000 2.421 129 G HA2 -0.307 3.653 3.960 0.001 0.000 0.216 129 G HA3 -0.307 3.653 3.960 0.001 0.000 0.216 129 G C 1.716 176.621 174.900 0.008 0.000 1.171 129 G CA 1.253 46.533 45.100 0.301 0.000 0.775 129 G HN 0.531 nan 8.290 nan 0.000 0.543 130 S N 0.398 116.051 115.700 -0.079 0.000 2.428 130 S HA 0.090 4.560 4.470 0.001 0.000 0.230 130 S C 2.322 176.884 174.600 -0.064 0.000 1.014 130 S CA 0.785 58.857 58.200 -0.214 0.000 0.957 130 S CB -0.288 62.703 63.200 -0.349 0.000 0.784 130 S HN 0.272 nan 8.310 nan 0.000 0.499 131 L N 0.614 121.812 121.223 -0.042 0.000 2.046 131 L HA 0.005 4.346 4.340 0.001 0.000 0.208 131 L C 2.574 179.339 176.870 -0.175 0.000 1.077 131 L CA 1.145 55.930 54.840 -0.092 0.000 0.747 131 L CB -0.517 41.515 42.059 -0.044 0.000 0.896 131 L HN 0.315 nan 8.230 nan 0.000 0.432 132 L N -0.826 120.257 121.223 -0.234 0.000 2.141 132 L HA -0.203 4.138 4.340 0.001 0.000 0.209 132 L C 2.416 179.227 176.870 -0.098 0.000 1.094 132 L CA 0.948 55.671 54.840 -0.195 0.000 0.763 132 L CB -0.277 41.630 42.059 -0.253 0.000 0.908 132 L HN 0.271 nan 8.230 nan 0.000 0.437 133 L N -1.129 120.063 121.223 -0.052 0.000 2.056 133 L HA -0.227 4.113 4.340 0.001 0.000 0.207 133 L C 2.617 179.450 176.870 -0.062 0.000 1.078 133 L CA 1.189 56.061 54.840 0.053 0.000 0.749 133 L CB -0.332 41.839 42.059 0.187 0.000 0.901 133 L HN 0.323 nan 8.230 nan 0.000 0.433 134 M N -0.357 118.997 119.600 -0.411 0.000 2.117 134 M HA -0.204 4.277 4.480 0.001 0.000 0.262 134 M C 2.371 178.568 176.300 -0.171 0.000 1.065 134 M CA 1.996 56.810 55.300 -0.811 0.000 1.114 134 M CB -0.086 32.024 32.600 -0.816 0.000 1.361 134 M HN 0.283 nan 8.290 nan 0.000 0.408 135 A N 0.207 122.966 122.820 -0.102 0.000 1.902 135 A HA -0.064 4.257 4.320 0.001 0.000 0.217 135 A C 2.279 179.916 177.584 0.087 0.000 1.181 135 A CA 1.857 53.891 52.037 -0.006 0.000 0.623 135 A CB -1.122 17.872 19.000 -0.009 0.000 0.818 135 A HN 0.645 nan 8.150 nan 0.000 0.443 136 A N -1.267 121.582 122.820 0.048 0.000 1.883 136 A HA -0.186 4.134 4.320 0.001 0.000 0.217 136 A C 2.024 179.686 177.584 0.131 0.000 1.186 136 A CA 1.685 53.763 52.037 0.068 0.000 0.624 136 A CB -0.992 18.014 19.000 0.011 0.000 0.822 136 A HN 0.935 nan 8.150 nan 0.000 0.444 137 W N 0.576 121.852 121.300 -0.040 0.000 2.381 137 W HA -0.111 4.550 4.660 0.001 0.000 0.301 137 W C 1.671 178.169 176.519 -0.036 0.000 1.205 137 W CA 1.691 59.033 57.345 -0.004 0.000 1.285 137 W CB -0.338 29.159 29.460 0.062 0.000 1.133 137 W HN 0.241 nan 8.180 nan 0.000 0.521 138 L N 0.837 121.932 121.223 -0.214 0.000 2.012 138 L HA -0.228 4.112 4.340 0.001 0.000 0.210 138 L C 2.832 179.492 176.870 -0.350 0.000 1.073 138 L CA 1.678 56.257 54.840 -0.435 0.000 0.748 138 L CB -1.436 40.504 42.059 -0.199 0.000 0.891 138 L HN 0.137 nan 8.230 nan 0.000 0.431 139 A N -0.365 122.336 122.820 -0.198 0.000 1.892 139 A HA -0.230 4.091 4.320 0.001 0.000 0.218 139 A C 2.168 179.650 177.584 -0.170 0.000 1.188 139 A CA 1.716 53.640 52.037 -0.189 0.000 0.631 139 A CB -0.463 18.523 19.000 -0.023 0.000 0.822 139 A HN 0.400 nan 8.150 nan 0.000 0.447 140 E N 0.302 120.422 120.200 -0.133 0.000 2.204 140 E HA -0.141 4.209 4.350 0.001 0.000 0.195 140 E C 1.169 177.650 176.600 -0.200 0.000 0.990 140 E CA 0.852 57.179 56.400 -0.121 0.000 0.821 140 E CB -0.426 29.244 29.700 -0.050 0.000 0.750 140 E HN 0.644 nan 8.360 nan 0.000 0.477 141 N N -0.195 118.299 118.700 -0.344 0.000 2.461 141 N HA -0.026 4.714 4.740 0.001 0.000 0.188 141 N C 0.968 176.311 175.510 -0.278 0.000 1.134 141 N CA 0.759 53.593 53.050 -0.359 0.000 0.878 141 N CB 0.850 38.984 38.487 -0.588 0.000 0.972 141 N HN 0.240 nan 8.380 nan 0.000 0.456 142 G N 1.589 110.236 108.800 -0.254 0.000 2.162 142 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 142 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 142 G C 0.264 175.005 174.900 -0.266 0.000 0.976 142 G CA -0.217 44.746 45.100 -0.228 0.000 0.655 142 G HN 0.359 nan 8.290 nan 0.000 0.533 143 R N 0.927 121.242 120.500 -0.308 0.000 4.138 143 R HA 0.207 4.548 4.340 0.001 0.000 0.206 143 R C 2.178 178.267 176.300 -0.352 0.000 1.667 143 R CA 0.452 56.368 56.100 -0.306 0.000 1.481 143 R CB -0.116 29.998 30.300 -0.310 0.000 1.388 143 R HN 0.809 nan 8.270 nan 0.000 0.776 144 Q N -0.657 118.886 119.800 -0.428 0.000 2.124 144 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 144 Q C 0.854 176.433 176.000 -0.701 0.000 0.977 144 Q CA 1.683 57.084 55.803 -0.670 0.000 0.850 144 Q CB -0.220 28.002 28.738 -0.860 0.000 0.901 144 Q HN 0.167 nan 8.270 nan 0.000 0.429 145 T N 1.362 115.623 114.554 -0.489 0.000 2.737 145 T HA -0.129 4.221 4.350 0.001 0.000 0.265 145 T C 1.357 175.910 174.700 -0.245 0.000 1.038 145 T CA 1.735 63.622 62.100 -0.355 0.000 1.144 145 T CB -0.123 68.606 68.868 -0.232 0.000 0.866 145 T HN 0.418 nan 8.240 nan 0.000 0.434 146 E N 0.218 120.322 120.200 -0.161 0.000 2.106 146 E HA -0.052 4.299 4.350 0.001 0.000 0.192 146 E C 2.368 178.993 176.600 0.042 0.000 0.984 146 E CA 0.658 57.089 56.400 0.051 0.000 0.806 146 E CB -0.513 29.193 29.700 0.010 0.000 0.750 146 E HN 0.471 nan 8.360 nan 0.000 0.458 147 C N 1.210 120.416 119.300 -0.156 0.000 2.413 147 C HA -0.200 4.261 4.460 0.001 0.000 0.277 147 C C 2.621 177.458 174.990 -0.255 0.000 1.228 147 C CA 1.537 60.428 59.018 -0.213 0.000 1.731 147 C CB -0.716 26.804 27.740 -0.366 0.000 2.042 147 C HN 0.546 nan 8.230 nan 0.000 0.468 148 E N 0.060 120.084 120.200 -0.292 0.000 2.077 148 E HA -0.238 4.113 4.350 0.001 0.000 0.193 148 E C 2.082 178.448 176.600 -0.390 0.000 0.989 148 E CA 1.626 57.905 56.400 -0.202 0.000 0.800 148 E CB -0.243 29.398 29.700 -0.099 0.000 0.746 148 E HN 0.738 nan 8.360 nan 0.000 0.452 149 E N 0.639 120.519 120.200 -0.533 0.000 2.077 149 E HA -0.205 4.145 4.350 0.001 0.000 0.193 149 E C 2.292 178.360 176.600 -0.887 0.000 0.989 149 E CA 1.126 56.901 56.400 -1.041 0.000 0.800 149 E CB -0.185 29.022 29.700 -0.822 0.000 0.746 149 E HN 0.334 nan 8.360 nan 0.000 0.452 150 L N 0.903 121.742 121.223 -0.639 0.000 1.989 150 L HA -0.242 4.099 4.340 0.001 0.000 0.211 150 L C 2.224 178.822 176.870 -0.453 0.000 1.071 150 L CA 1.360 55.836 54.840 -0.606 0.000 0.749 150 L CB -0.146 41.711 42.059 -0.336 0.000 0.890 150 L HN 0.160 nan 8.230 nan 0.000 0.431 151 L N -0.259 120.670 121.223 -0.489 0.000 1.994 151 L HA -0.181 4.160 4.340 0.001 0.000 0.208 151 L C 2.895 179.317 176.870 -0.746 0.000 1.071 151 L CA 1.249 55.616 54.840 -0.789 0.000 0.745 151 L CB -0.921 40.638 42.059 -0.832 0.000 0.892 151 L HN 0.375 nan 8.230 nan 0.000 0.431 152 A N -0.640 121.918 122.820 -0.437 0.000 1.902 152 A HA -0.207 4.114 4.320 0.001 0.000 0.217 152 A C 1.908 179.510 177.584 0.031 0.000 1.181 152 A CA 1.620 53.579 52.037 -0.129 0.000 0.623 152 A CB -0.641 18.244 19.000 -0.192 0.000 0.818 152 A HN 0.533 nan 8.150 nan 0.000 0.443 153 W N -1.801 119.301 121.300 -0.330 0.000 2.640 153 W HA 0.203 4.864 4.660 0.001 0.000 0.271 153 W C 1.764 177.951 176.519 -0.553 0.000 1.218 153 W CA 0.813 57.856 57.345 -0.503 0.000 1.382 153 W CB -0.642 28.330 29.460 -0.814 0.000 1.067 153 W HN 0.481 nan 8.180 nan 0.000 0.590 154 H N -1.554 117.528 119.070 0.020 0.000 2.986 154 H HA 0.199 4.756 4.556 0.001 0.000 0.267 154 H C 1.486 176.930 175.328 0.194 0.000 1.072 154 H CA 0.395 56.489 56.048 0.078 0.000 1.202 154 H CB 0.580 30.292 29.762 -0.083 0.000 1.535 154 H HN 0.087 nan 8.280 nan 0.000 0.522 155 L N -0.813 120.423 121.223 0.021 0.000 2.614 155 L HA 0.147 4.488 4.340 0.001 0.000 0.185 155 L C 1.491 178.173 176.870 -0.314 0.000 1.098 155 L CA 0.680 55.390 54.840 -0.215 0.000 0.852 155 L CB -0.531 41.321 42.059 -0.345 0.000 1.213 155 L HN -0.185 nan 8.230 nan 0.000 0.491 156 F N 1.226 121.071 119.950 -0.176 0.000 2.202 156 F HA -0.018 4.510 4.527 0.001 0.000 0.301 156 F C -0.453 175.289 175.800 -0.097 0.000 1.082 156 F CA 0.625 58.541 58.000 -0.142 0.000 1.313 156 F CB -2.467 36.505 39.000 -0.046 0.000 1.024 156 F HN 0.204 nan 8.300 nan 0.000 0.495 157 P HA -0.167 nan 4.420 nan 0.000 0.219 157 P C 1.457 178.901 177.300 0.241 0.000 1.146 157 P CA 1.831 65.058 63.100 0.212 0.000 0.808 157 P CB -0.258 31.605 31.700 0.270 0.000 0.779 158 W N -2.095 119.269 121.300 0.106 0.000 2.773 158 W HA 0.296 4.957 4.660 0.001 0.000 0.297 158 W C 1.340 177.816 176.519 -0.071 0.000 1.050 158 W CA 0.647 58.007 57.345 0.025 0.000 1.467 158 W CB -1.190 28.327 29.460 0.095 0.000 0.977 158 W HN -0.032 nan 8.180 nan 0.000 0.573 159 S N 1.347 116.680 115.700 -0.612 0.000 2.399 159 S HA -0.186 4.285 4.470 0.001 0.000 0.231 159 S C 1.572 176.050 174.600 -0.204 0.000 1.022 159 S CA 2.081 59.965 58.200 -0.526 0.000 0.983 159 S CB -1.100 61.912 63.200 -0.312 0.000 0.803 159 S HN 0.135 nan 8.310 nan 0.000 0.480 160 T N 2.038 116.496 114.554 -0.161 0.000 2.746 160 T HA -0.023 4.328 4.350 0.001 0.000 0.267 160 T C 1.940 176.530 174.700 -0.184 0.000 1.039 160 T CA 1.635 63.644 62.100 -0.152 0.000 1.142 160 T CB -0.342 68.451 68.868 -0.126 0.000 0.866 160 T HN 0.442 nan 8.240 nan 0.000 0.444 161 R N 1.038 121.422 120.500 -0.194 0.000 2.073 161 R HA -0.013 4.327 4.340 0.001 0.000 0.234 161 R C 1.987 177.971 176.300 -0.527 0.000 1.134 161 R CA 1.386 57.329 56.100 -0.262 0.000 0.952 161 R CB -1.248 28.950 30.300 -0.171 0.000 0.850 161 R HN 0.440 nan 8.270 nan 0.000 0.433 162 F N 0.525 119.936 119.950 -0.898 0.000 2.095 162 F HA -0.136 4.392 4.527 0.001 0.000 0.298 162 F C 1.619 177.202 175.800 -0.362 0.000 1.104 162 F CA 1.712 59.189 58.000 -0.871 0.000 1.232 162 F CB -0.409 38.230 39.000 -0.601 0.000 0.987 162 F HN 0.063 nan 8.300 nan 0.000 0.475 163 L N 0.017 120.841 121.223 -0.664 0.000 2.093 163 L HA -0.186 4.155 4.340 0.001 0.000 0.208 163 L C 2.260 178.961 176.870 -0.282 0.000 1.085 163 L CA 1.262 55.758 54.840 -0.573 0.000 0.755 163 L CB -0.901 40.954 42.059 -0.341 0.000 0.904 163 L HN 0.081 nan 8.230 nan 0.000 0.435 164 D N -0.055 120.211 120.400 -0.223 0.000 2.106 164 D HA -0.188 4.453 4.640 0.001 0.000 0.191 164 D C 2.258 178.497 176.300 -0.100 0.000 0.997 164 D CA 1.489 55.410 54.000 -0.131 0.000 0.834 164 D CB -0.321 40.417 40.800 -0.103 0.000 0.956 164 D HN 0.099 nan 8.370 nan 0.000 0.448 165 V N 0.563 120.420 119.914 -0.094 0.000 2.427 165 V HA -0.186 3.934 4.120 0.001 0.000 0.248 165 V C 2.137 178.203 176.094 -0.047 0.000 1.051 165 V CA 1.079 63.377 62.300 -0.002 0.000 1.048 165 V CB -0.592 31.338 31.823 0.180 0.000 0.666 165 V HN 0.077 nan 8.190 nan 0.000 0.456 166 F N 0.897 120.654 119.950 -0.321 0.000 2.069 166 F HA -0.199 4.328 4.527 0.001 0.000 0.298 166 F C 2.117 177.794 175.800 -0.205 0.000 1.113 166 F CA 1.834 59.622 58.000 -0.354 0.000 1.214 166 F CB -0.227 38.355 39.000 -0.696 0.000 0.978 166 F HN 0.046 nan 8.300 nan 0.000 0.474 167 I N 0.228 120.744 120.570 -0.089 0.000 2.226 167 I HA -0.293 3.878 4.170 0.001 0.000 0.245 167 I C 2.520 178.544 176.117 -0.156 0.000 1.100 167 I CA 1.833 63.063 61.300 -0.118 0.000 1.374 167 I CB -0.720 37.253 38.000 -0.046 0.000 1.057 167 I HN 0.278 nan 8.210 nan 0.000 0.413 168 E N 1.657 121.785 120.200 -0.120 0.000 2.085 168 E HA -0.244 4.107 4.350 0.001 0.000 0.194 168 E C 1.614 178.143 176.600 -0.118 0.000 0.994 168 E CA 1.409 57.752 56.400 -0.095 0.000 0.801 168 E CB 0.137 29.802 29.700 -0.059 0.000 0.743 168 E HN 0.470 nan 8.360 nan 0.000 0.453 169 K N -0.783 119.519 120.400 -0.164 0.000 2.358 169 K HA 0.242 4.563 4.320 0.001 0.000 0.200 169 K C 1.620 178.070 176.600 -0.251 0.000 1.030 169 K CA 0.309 56.499 56.287 -0.162 0.000 1.097 169 K CB 0.889 33.322 32.500 -0.112 0.000 0.862 169 K HN 0.056 nan 8.250 nan 0.000 0.534 170 A N 2.091 124.678 122.820 -0.387 0.000 1.892 170 A HA -0.222 4.099 4.320 0.001 0.000 0.218 170 A C 0.781 178.261 177.584 -0.173 0.000 1.188 170 A CA 1.551 53.308 52.037 -0.468 0.000 0.631 170 A CB -0.168 18.502 19.000 -0.550 0.000 0.822 170 A HN 0.408 nan 8.150 nan 0.000 0.447 171 E N -1.450 118.694 120.200 -0.092 0.000 2.971 171 E HA -0.195 4.156 4.350 0.001 0.000 0.278 171 E C -0.084 176.569 176.600 0.089 0.000 1.009 171 E CA 1.282 57.674 56.400 -0.014 0.000 0.862 171 E CB -2.088 27.601 29.700 -0.018 0.000 1.436 171 E HN 0.890 nan 8.360 nan 0.000 0.434 172 H N -1.196 117.892 119.070 0.030 0.000 2.877 172 H HA 0.174 4.730 4.556 0.001 0.000 0.347 172 H C -1.997 173.403 175.328 0.120 0.000 1.042 172 H CA -1.347 54.777 56.048 0.127 0.000 1.276 172 H CB 2.121 32.044 29.762 0.268 0.000 1.681 172 H HN -0.289 nan 8.280 nan 0.000 0.521 173 P HA -0.182 nan 4.420 nan 0.000 0.216 173 P C 1.495 178.852 177.300 0.096 0.000 1.150 173 P CA 1.040 64.141 63.100 0.001 0.000 0.843 173 P CB 0.043 31.709 31.700 -0.058 0.000 0.787 174 F N -0.710 119.395 119.950 0.259 0.000 2.146 174 F HA -0.158 4.369 4.527 0.001 0.000 0.298 174 F C 2.223 177.993 175.800 -0.051 0.000 1.096 174 F CA 1.414 59.493 58.000 0.132 0.000 1.275 174 F CB -0.582 38.500 39.000 0.136 0.000 1.008 174 F HN -0.243 nan 8.300 nan 0.000 0.480 175 Y N -0.123 120.419 120.300 0.405 0.000 2.420 175 Y HA 0.029 4.579 4.550 0.001 0.000 0.292 175 Y C 2.602 178.543 175.900 0.068 0.000 1.119 175 Y CA 1.116 59.366 58.100 0.251 0.000 1.229 175 Y CB -0.629 38.013 38.460 0.302 0.000 1.026 175 Y HN -0.041 nan 8.280 nan 0.000 0.554 176 R N 0.435 120.977 120.500 0.070 0.000 2.073 176 R HA -0.190 4.150 4.340 0.001 0.000 0.234 176 R C 2.313 178.535 176.300 -0.129 0.000 1.134 176 R CA 1.440 57.505 56.100 -0.058 0.000 0.952 176 R CB -0.406 29.842 30.300 -0.087 0.000 0.850 176 R HN 0.301 nan 8.270 nan 0.000 0.433 177 A N 1.000 123.619 122.820 -0.335 0.000 1.930 177 A HA -0.147 4.174 4.320 0.001 0.000 0.217 177 A C 2.035 179.303 177.584 -0.528 0.000 1.175 177 A CA 1.106 52.741 52.037 -0.670 0.000 0.627 177 A CB -0.546 17.609 19.000 -1.409 0.000 0.815 177 A HN 0.392 nan 8.150 nan 0.000 0.443 178 L N 0.204 121.249 121.223 -0.297 0.000 2.012 178 L HA -0.059 4.281 4.340 0.001 0.000 0.210 178 L C 2.420 179.428 176.870 0.231 0.000 1.073 178 L CA 2.419 57.282 54.840 0.038 0.000 0.748 178 L CB -1.063 40.976 42.059 -0.033 0.000 0.891 178 L HN 0.303 nan 8.230 nan 0.000 0.431 179 G N -1.278 107.733 108.800 0.350 0.000 2.440 179 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 179 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 179 G C 1.446 176.441 174.900 0.158 0.000 1.154 179 G CA 0.906 46.255 45.100 0.415 0.000 0.767 179 G HN 0.556 nan 8.290 nan 0.000 0.552 180 E N -0.383 119.840 120.200 0.039 0.000 2.106 180 E HA -0.058 4.292 4.350 0.001 0.000 0.192 180 E C 2.386 178.966 176.600 -0.034 0.000 0.984 180 E CA 0.554 56.935 56.400 -0.033 0.000 0.806 180 E CB -0.165 29.479 29.700 -0.093 0.000 0.750 180 E HN 0.331 nan 8.360 nan 0.000 0.458 181 L N 1.164 122.362 121.223 -0.041 0.000 2.012 181 L HA -0.170 4.171 4.340 0.001 0.000 0.210 181 L C 2.217 179.094 176.870 0.012 0.000 1.073 181 L CA 2.084 56.883 54.840 -0.068 0.000 0.748 181 L CB -0.608 41.349 42.059 -0.169 0.000 0.891 181 L HN 0.042 nan 8.230 nan 0.000 0.431 182 A N -0.593 122.293 122.820 0.110 0.000 1.898 182 A HA -0.238 4.083 4.320 0.001 0.000 0.216 182 A C 2.523 180.122 177.584 0.024 0.000 1.181 182 A CA 1.733 53.858 52.037 0.145 0.000 0.620 182 A CB -0.625 18.548 19.000 0.288 0.000 0.819 182 A HN 0.508 nan 8.150 nan 0.000 0.442 183 R N -0.336 120.163 120.500 -0.003 0.000 2.073 183 R HA -0.047 4.293 4.340 0.001 0.000 0.234 183 R C 1.976 178.213 176.300 -0.106 0.000 1.134 183 R CA 1.532 57.592 56.100 -0.066 0.000 0.952 183 R CB -0.405 29.854 30.300 -0.068 0.000 0.850 183 R HN 0.515 nan 8.270 nan 0.000 0.433 184 L N -0.285 120.888 121.223 -0.082 0.000 2.046 184 L HA -0.162 4.179 4.340 0.001 0.000 0.208 184 L C 2.383 179.163 176.870 -0.150 0.000 1.077 184 L CA 1.751 56.538 54.840 -0.089 0.000 0.747 184 L CB -0.593 41.443 42.059 -0.038 0.000 0.896 184 L HN 0.318 nan 8.230 nan 0.000 0.432 185 T N 0.118 114.570 114.554 -0.170 0.000 2.674 185 T HA -0.150 4.200 4.350 0.001 0.000 0.265 185 T C 1.877 176.065 174.700 -0.855 0.000 1.039 185 T CA 1.165 63.000 62.100 -0.441 0.000 1.150 185 T CB -0.240 68.436 68.868 -0.320 0.000 0.864 185 T HN 0.040 nan 8.240 nan 0.000 0.427 186 L N 1.087 121.973 121.223 -0.560 0.000 2.131 186 L HA 0.068 4.409 4.340 0.001 0.000 0.210 186 L C 2.749 179.382 176.870 -0.395 0.000 1.092 186 L CA 1.300 55.938 54.840 -0.337 0.000 0.759 186 L CB -0.949 41.092 42.059 -0.029 0.000 0.903 186 L HN 0.243 nan 8.230 nan 0.000 0.435 187 A N -1.208 121.404 122.820 -0.346 0.000 1.930 187 A HA -0.240 4.081 4.320 0.001 0.000 0.217 187 A C 2.257 179.686 177.584 -0.259 0.000 1.175 187 A CA 1.496 53.346 52.037 -0.313 0.000 0.627 187 A CB -0.468 18.401 19.000 -0.217 0.000 0.815 187 A HN 0.408 nan 8.150 nan 0.000 0.443 188 Q N -0.627 119.026 119.800 -0.244 0.000 2.030 188 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 188 Q C 1.801 177.747 176.000 -0.091 0.000 0.986 188 Q CA 2.221 57.926 55.803 -0.163 0.000 0.843 188 Q CB -0.461 28.182 28.738 -0.158 0.000 0.904 188 Q HN 0.738 nan 8.270 nan 0.000 0.420 189 W N 0.927 122.138 121.300 -0.149 0.000 2.338 189 W HA -0.134 4.527 4.660 0.001 0.000 0.304 189 W C 2.245 178.496 176.519 -0.448 0.000 1.212 189 W CA 1.243 58.413 57.345 -0.292 0.000 1.264 189 W CB -1.267 28.259 29.460 0.111 0.000 1.142 189 W HN 0.462 nan 8.180 nan 0.000 0.512 190 Q N 0.751 120.425 119.800 -0.209 0.000 2.124 190 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 190 Q C 2.312 178.189 176.000 -0.206 0.000 0.977 190 Q CA 2.684 58.288 55.803 -0.332 0.000 0.850 190 Q CB -0.280 28.031 28.738 -0.711 0.000 0.901 190 Q HN 0.210 nan 8.270 nan 0.000 0.429 191 S N -0.580 115.003 115.700 -0.194 0.000 2.500 191 S HA -0.150 4.320 4.470 0.001 0.000 0.239 191 S C 1.350 175.868 174.600 -0.138 0.000 0.989 191 S CA 1.056 59.174 58.200 -0.136 0.000 0.951 191 S CB -0.034 63.100 63.200 -0.110 0.000 0.759 191 S HN 0.473 nan 8.310 nan 0.000 0.523 192 Q N 0.206 119.860 119.800 -0.245 0.000 2.282 192 Q HA 0.393 4.734 4.340 0.001 0.000 0.206 192 Q C -0.221 175.636 176.000 -0.238 0.000 0.878 192 Q CA -0.299 55.338 55.803 -0.277 0.000 0.944 192 Q CB 0.231 28.727 28.738 -0.403 0.000 1.100 192 Q HN 0.533 nan 8.270 nan 0.000 0.509 193 L N 1.159 122.280 121.223 -0.170 0.000 2.485 193 L HA -0.025 4.315 4.340 0.001 0.000 0.275 193 L C 0.997 177.927 176.870 0.099 0.000 1.207 193 L CA 0.270 55.146 54.840 0.060 0.000 0.855 193 L CB 0.481 42.599 42.059 0.098 0.000 1.114 193 L HN 0.237 nan 8.230 nan 0.000 0.485 194 L N 4.565 125.887 121.223 0.166 0.000 2.640 194 L HA 0.291 4.632 4.340 0.001 0.000 0.230 194 L C 0.347 177.277 176.870 0.100 0.000 1.123 194 L CA 0.077 54.990 54.840 0.121 0.000 0.900 194 L CB 0.029 42.174 42.059 0.143 0.000 1.146 194 L HN 0.554 nan 8.230 nan 0.000 0.484 195 I N -4.116 116.517 120.570 0.105 0.000 2.892 195 I HA 0.604 4.775 4.170 0.001 0.000 0.306 195 I C -2.596 173.595 176.117 0.122 0.000 1.078 195 I CA -2.584 58.781 61.300 0.109 0.000 1.032 195 I CB 1.514 39.575 38.000 0.102 0.000 1.229 195 I HN -0.250 nan 8.210 nan 0.000 0.435 196 P HA 0.051 nan 4.420 nan 0.000 0.268 196 P C -0.205 177.202 177.300 0.179 0.000 1.204 196 P CA -0.087 63.094 63.100 0.134 0.000 0.768 196 P CB 0.799 32.574 31.700 0.124 0.000 0.842 197 V N 2.991 122.998 119.914 0.155 0.000 2.763 197 V HA 0.268 4.389 4.120 0.001 0.000 0.306 197 V C 0.486 176.696 176.094 0.194 0.000 1.059 197 V CA -0.189 62.228 62.300 0.196 0.000 1.138 197 V CB 0.279 32.204 31.823 0.169 0.000 0.940 197 V HN 0.791 nan 8.190 nan 0.000 0.489 198 A N 6.152 129.118 122.820 0.243 0.000 2.425 198 A HA 0.533 4.854 4.320 0.001 0.000 0.242 198 A C -0.370 177.285 177.584 0.119 0.000 1.077 198 A CA -0.148 51.984 52.037 0.158 0.000 0.781 198 A CB 0.406 19.484 19.000 0.130 0.000 1.020 198 A HN 1.104 nan 8.150 nan 0.000 0.494 199 V N 3.566 123.528 119.914 0.079 0.000 2.443 199 V HA 0.469 4.589 4.120 0.001 0.000 0.293 199 V C -0.421 175.714 176.094 0.068 0.000 1.021 199 V CA -0.763 61.580 62.300 0.072 0.000 0.848 199 V CB 1.402 33.256 31.823 0.052 0.000 0.998 199 V HN 0.866 nan 8.190 nan 0.000 0.424 200 K N 4.631 125.082 120.400 0.085 0.000 2.422 200 K HA 0.625 4.945 4.320 0.001 0.000 0.251 200 K C -2.745 173.882 176.600 0.045 0.000 0.933 200 K CA -1.827 54.515 56.287 0.091 0.000 0.798 200 K CB 2.840 35.429 32.500 0.148 0.000 1.238 200 K HN 0.408 nan 8.250 nan 0.000 0.428 201 P HA 0.285 nan 4.420 nan 0.000 0.272 201 P C -0.555 176.517 177.300 -0.380 0.000 1.223 201 P CA -0.333 62.651 63.100 -0.193 0.000 0.784 201 P CB 0.727 32.291 31.700 -0.226 0.000 0.923 202 L N 1.605 122.557 121.223 -0.451 0.000 2.334 202 L HA 0.421 4.761 4.340 0.001 0.000 0.273 202 L C 0.397 176.928 176.870 -0.564 0.000 1.013 202 L CA -0.638 54.021 54.840 -0.302 0.000 0.816 202 L CB 1.160 43.260 42.059 0.068 0.000 1.278 202 L HN 0.287 nan 8.230 nan 0.000 0.431 203 F N 0.669 120.726 119.950 0.178 0.000 2.724 203 F HA 0.393 4.921 4.527 0.001 0.000 0.310 203 F C 0.480 176.321 175.800 0.068 0.000 1.107 203 F CA -0.448 57.611 58.000 0.098 0.000 1.218 203 F CB 0.546 39.577 39.000 0.052 0.000 1.042 203 F HN 0.395 nan 8.300 nan 0.000 0.540 204 R N 0.000 120.645 120.500 0.242 0.000 2.786 204 R HA 0.000 4.341 4.340 0.001 0.000 0.208 204 R CA 0.000 56.182 56.100 0.137 0.000 0.921 204 R CB 0.000 30.131 30.300 -0.281 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535