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 1kop_1_B DATA FIRST_RESID 4 DATA SEQUENCE HTHWGYTGHD SPESWGNLSE EFRLcSTGKN QSPVNITETV SGKLPAIKVN DATA SEQUENCE YKPSMVDVEN NGHTIQVNYP EGGNTLTVNG RTYTLKQFHF HVPSENQIKG DATA SEQUENCE RTFPMEAHFV HLDENKQPLV LAVLYEAGKT NGRLSSIWNV MPMTAGKVKL DATA SEQUENCE NQPFDASTLL PKRLKYYRFA GSLTTPPcTE GVSWLVLKTY DHIDQAQAEK DATA SEQUENCE FTRAVGSENN RPVQPLNARV VIE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.432 175.328 0.173 0.000 0.993 4 H CA 0.000 56.138 56.048 0.150 0.000 1.023 4 H CB 0.000 29.907 29.762 0.242 0.000 1.292 5 T N 1.814 116.699 114.554 0.551 0.000 2.834 5 T HA 0.058 4.409 4.350 0.001 0.000 0.298 5 T C 0.089 175.213 174.700 0.707 0.000 0.966 5 T CA -0.166 62.181 62.100 0.411 0.000 1.141 5 T CB -0.247 68.652 68.868 0.053 0.000 0.905 5 T HN 0.522 nan 8.240 nan 0.000 0.535 6 H N 4.468 123.756 119.070 0.363 0.000 3.001 6 H HA 0.107 4.664 4.556 0.001 0.000 0.334 6 H C -0.353 175.197 175.328 0.370 0.000 1.034 6 H CA 0.462 56.673 56.048 0.272 0.000 1.420 6 H CB 0.394 30.224 29.762 0.114 0.000 1.405 6 H HN 0.720 nan 8.280 nan 0.000 0.593 7 W N 3.112 124.406 121.300 -0.009 0.000 3.118 7 W HA 0.554 5.215 4.660 0.001 0.000 0.328 7 W C -1.240 175.283 176.519 0.007 0.000 1.239 7 W CA -0.872 56.481 57.345 0.013 0.000 1.176 7 W CB 0.750 29.980 29.460 -0.384 0.000 1.433 7 W HN 0.775 nan 8.180 nan 0.000 0.562 8 G N 0.030 109.115 108.800 0.475 0.000 2.731 8 G HA2 0.477 4.438 3.960 0.001 0.000 0.309 8 G HA3 0.477 4.438 3.960 0.001 0.000 0.309 8 G C -1.870 173.216 174.900 0.310 0.000 1.273 8 G CA -0.566 44.720 45.100 0.310 0.000 0.798 8 G HN 0.471 nan 8.290 nan 0.000 0.509 9 Y N 0.204 120.774 120.300 0.450 0.000 2.445 9 Y HA 0.338 4.889 4.550 0.001 0.000 0.247 9 Y C 1.511 177.537 175.900 0.209 0.000 1.129 9 Y CA 0.482 58.787 58.100 0.342 0.000 1.251 9 Y CB 1.097 39.748 38.460 0.318 0.000 1.176 9 Y HN 0.630 nan 8.280 nan 0.000 0.522 10 T N -3.180 111.563 114.554 0.316 0.000 2.864 10 T HA 0.746 5.097 4.350 0.001 0.000 0.289 10 T C 0.553 175.376 174.700 0.205 0.000 1.082 10 T CA -0.395 61.836 62.100 0.220 0.000 1.009 10 T CB 1.776 70.755 68.868 0.184 0.000 1.234 10 T HN 0.461 nan 8.240 nan 0.000 0.526 11 G N 0.889 109.797 108.800 0.180 0.000 2.562 11 G HA2 -0.232 3.729 3.960 0.001 0.000 0.250 11 G HA3 -0.232 3.729 3.960 0.001 0.000 0.250 11 G C 0.292 175.385 174.900 0.321 0.000 1.269 11 G CA 0.692 45.921 45.100 0.216 0.000 0.919 11 G HN 1.048 nan 8.290 nan 0.000 0.574 12 H N 1.403 120.537 119.070 0.106 0.000 2.457 12 H HA 0.080 4.637 4.556 0.001 0.000 0.294 12 H C 1.881 177.302 175.328 0.155 0.000 1.064 12 H CA 1.800 57.913 56.048 0.108 0.000 1.330 12 H CB -0.115 29.702 29.762 0.092 0.000 1.395 12 H HN 0.628 nan 8.280 nan 0.000 0.541 13 D N -0.243 120.361 120.400 0.341 0.000 2.706 13 D HA 0.087 4.728 4.640 0.001 0.000 0.236 13 D C -0.011 176.543 176.300 0.424 0.000 1.231 13 D CA -0.255 53.981 54.000 0.394 0.000 0.828 13 D CB -0.342 40.727 40.800 0.449 0.000 1.015 13 D HN -0.092 nan 8.370 nan 0.000 0.484 14 S N 1.204 117.047 115.700 0.239 0.000 2.608 14 S HA 0.157 4.628 4.470 0.001 0.000 0.261 14 S C -1.367 173.016 174.600 -0.362 0.000 1.314 14 S CA -0.929 57.310 58.200 0.065 0.000 0.992 14 S CB 1.150 64.369 63.200 0.032 0.000 0.935 14 S HN 0.048 nan 8.310 nan 0.000 0.564 15 P HA -0.145 nan 4.420 nan 0.000 0.216 15 P C 0.735 177.511 177.300 -0.874 0.000 1.154 15 P CA 1.206 63.234 63.100 -1.786 0.000 0.865 15 P CB 0.060 31.055 31.700 -1.176 0.000 0.789 16 E N -1.410 118.538 120.200 -0.420 0.000 2.472 16 E HA -0.069 4.282 4.350 0.001 0.000 0.200 16 E C 1.771 178.312 176.600 -0.098 0.000 1.046 16 E CA 0.878 57.157 56.400 -0.202 0.000 0.871 16 E CB -0.684 28.942 29.700 -0.122 0.000 0.806 16 E HN 0.148 nan 8.360 nan 0.000 0.533 17 S N -1.198 114.460 115.700 -0.071 0.000 2.578 17 S HA 0.026 4.497 4.470 0.001 0.000 0.228 17 S C 0.818 175.569 174.600 0.251 0.000 1.022 17 S CA -0.482 57.769 58.200 0.086 0.000 0.967 17 S CB -0.093 63.178 63.200 0.119 0.000 0.914 17 S HN 0.276 nan 8.310 nan 0.000 0.515 18 W N 2.213 123.546 121.300 0.055 0.000 2.304 18 W HA 0.001 4.662 4.660 0.001 0.000 0.315 18 W C 2.472 179.073 176.519 0.136 0.000 1.233 18 W CA 1.139 58.522 57.345 0.063 0.000 1.261 18 W CB -1.457 27.937 29.460 -0.110 0.000 1.150 18 W HN 0.484 nan 8.180 nan 0.000 0.494 19 G N -0.638 108.347 108.800 0.310 0.000 2.509 19 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 19 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 19 G C 1.238 176.236 174.900 0.163 0.000 1.124 19 G CA 1.079 46.308 45.100 0.215 0.000 0.776 19 G HN 0.391 nan 8.290 nan 0.000 0.547 20 N N -0.288 118.508 118.700 0.160 0.000 2.356 20 N HA 0.096 4.836 4.740 0.001 0.000 0.178 20 N C 1.648 177.223 175.510 0.109 0.000 1.075 20 N CA 0.102 53.218 53.050 0.109 0.000 0.889 20 N CB 0.132 38.673 38.487 0.089 0.000 0.999 20 N HN 0.365 nan 8.380 nan 0.000 0.464 21 L N -2.517 118.808 121.223 0.169 0.000 2.599 21 L HA 0.385 4.725 4.340 0.001 0.000 0.230 21 L C 0.282 177.153 176.870 0.001 0.000 1.141 21 L CA 0.184 55.110 54.840 0.145 0.000 0.877 21 L CB 0.048 42.269 42.059 0.269 0.000 1.009 21 L HN -0.154 nan 8.230 nan 0.000 0.447 22 S N -0.414 115.230 115.700 -0.093 0.000 2.606 22 S HA 0.182 4.653 4.470 0.001 0.000 0.290 22 S C 0.505 174.975 174.600 -0.216 0.000 1.103 22 S CA -0.158 57.861 58.200 -0.300 0.000 0.870 22 S CB 0.789 63.480 63.200 -0.849 0.000 1.077 22 S HN 0.411 nan 8.310 nan 0.000 0.448 23 E N 2.966 123.069 120.200 -0.162 0.000 2.204 23 E HA -0.182 4.168 4.350 0.001 0.000 0.195 23 E C 1.227 177.782 176.600 -0.075 0.000 0.990 23 E CA 1.265 57.616 56.400 -0.082 0.000 0.821 23 E CB -0.287 29.379 29.700 -0.058 0.000 0.750 23 E HN 0.832 nan 8.360 nan 0.000 0.477 24 E N -0.277 119.819 120.200 -0.173 0.000 2.274 24 E HA -0.090 4.260 4.350 0.001 0.000 0.194 24 E C 0.423 177.131 176.600 0.181 0.000 0.996 24 E CA 0.431 56.792 56.400 -0.064 0.000 0.840 24 E CB 0.054 29.674 29.700 -0.132 0.000 0.772 24 E HN 0.180 nan 8.360 nan 0.000 0.491 25 F N -0.037 119.876 119.950 -0.061 0.000 2.641 25 F HA 0.271 4.799 4.527 0.001 0.000 0.302 25 F C 1.749 177.532 175.800 -0.030 0.000 1.098 25 F CA -0.282 57.664 58.000 -0.089 0.000 1.318 25 F CB -0.229 38.697 39.000 -0.124 0.000 1.035 25 F HN -0.074 nan 8.300 nan 0.000 0.551 26 R N 0.924 121.512 120.500 0.148 0.000 2.139 26 R HA -0.164 4.177 4.340 0.001 0.000 0.243 26 R C 2.018 178.367 176.300 0.081 0.000 1.145 26 R CA 1.033 57.190 56.100 0.095 0.000 0.976 26 R CB -0.901 29.433 30.300 0.055 0.000 0.866 26 R HN 0.282 nan 8.270 nan 0.000 0.449 27 L N -0.378 120.888 121.223 0.073 0.000 2.275 27 L HA -0.139 4.202 4.340 0.001 0.000 0.215 27 L C 1.700 178.602 176.870 0.053 0.000 1.119 27 L CA 1.347 56.218 54.840 0.052 0.000 0.790 27 L CB -0.466 41.616 42.059 0.039 0.000 0.919 27 L HN 0.267 nan 8.230 nan 0.000 0.443 28 c N -1.181 117.462 118.600 0.071 0.000 2.419 28 c HA -0.105 4.465 4.570 0.001 0.000 0.281 28 c C 2.827 176.966 174.090 0.082 0.000 1.336 28 c CA 1.095 57.481 56.329 0.095 0.000 1.770 28 c CB -1.320 41.292 42.510 0.170 0.000 1.929 28 c HN 0.788 nan 8.230 nan 0.000 0.509 29 S N -0.480 115.265 115.700 0.075 0.000 2.514 29 S HA -0.045 4.426 4.470 0.001 0.000 0.223 29 S C 1.492 176.111 174.600 0.033 0.000 1.046 29 S CA 0.996 59.225 58.200 0.048 0.000 0.914 29 S CB -0.643 62.590 63.200 0.054 0.000 0.807 29 S HN 0.676 nan 8.310 nan 0.000 0.497 30 T N -0.736 113.840 114.554 0.037 0.000 3.037 30 T HA 0.348 4.698 4.350 0.001 0.000 0.251 30 T C 1.098 175.812 174.700 0.025 0.000 1.079 30 T CA 0.308 62.424 62.100 0.028 0.000 1.067 30 T CB -0.484 68.401 68.868 0.029 0.000 0.948 30 T HN 0.417 nan 8.240 nan 0.000 0.496 31 G N 1.239 110.056 108.800 0.029 0.000 2.432 31 G HA2 0.348 4.308 3.960 0.001 0.000 0.239 31 G HA3 0.348 4.308 3.960 0.001 0.000 0.239 31 G C 0.525 175.437 174.900 0.020 0.000 1.291 31 G CA -0.605 44.512 45.100 0.027 0.000 0.863 31 G HN 0.169 nan 8.290 nan 0.000 0.560 32 K N 0.813 121.225 120.400 0.021 0.000 2.358 32 K HA 0.059 4.379 4.320 0.001 0.000 0.200 32 K C 0.286 176.897 176.600 0.019 0.000 1.030 32 K CA 0.076 56.372 56.287 0.015 0.000 1.097 32 K CB 0.638 33.147 32.500 0.015 0.000 0.862 32 K HN 0.528 nan 8.250 nan 0.000 0.534 33 N N 1.269 119.988 118.700 0.032 0.000 2.642 33 N HA 0.074 4.815 4.740 0.001 0.000 0.308 33 N C -0.740 174.802 175.510 0.054 0.000 1.914 33 N CA -0.208 52.871 53.050 0.048 0.000 0.893 33 N CB 0.853 39.381 38.487 0.068 0.000 1.322 33 N HN -0.107 nan 8.380 nan 0.000 0.490 34 Q N 0.170 119.985 119.800 0.024 0.000 2.260 34 Q HA 0.458 4.799 4.340 0.001 0.000 0.242 34 Q C -0.226 175.756 176.000 -0.031 0.000 0.932 34 Q CA 0.045 55.857 55.803 0.015 0.000 0.891 34 Q CB 1.680 30.422 28.738 0.007 0.000 1.222 34 Q HN 0.194 nan 8.270 nan 0.000 0.453 35 S N 1.956 117.626 115.700 -0.050 0.000 2.607 35 S HA 0.642 5.113 4.470 0.001 0.000 0.303 35 S C -2.304 172.226 174.600 -0.117 0.000 1.086 35 S CA -1.144 56.939 58.200 -0.194 0.000 0.995 35 S CB 1.904 64.832 63.200 -0.452 0.000 1.084 35 S HN 0.447 nan 8.310 nan 0.000 0.507 36 P HA 0.478 nan 4.420 nan 0.000 0.282 36 P C -0.954 176.208 177.300 -0.231 0.000 1.287 36 P CA -0.431 62.514 63.100 -0.257 0.000 0.792 36 P CB 0.661 32.273 31.700 -0.148 0.000 1.163 37 V N -3.467 116.268 119.914 -0.298 0.000 3.130 37 V HA 0.638 4.759 4.120 0.001 0.000 0.310 37 V C -0.776 175.159 176.094 -0.265 0.000 1.158 37 V CA -1.102 61.005 62.300 -0.322 0.000 1.029 37 V CB 1.666 33.166 31.823 -0.539 0.000 1.057 37 V HN 0.511 nan 8.190 nan 0.000 0.436 38 N N 1.601 120.168 118.700 -0.222 0.000 2.485 38 N HA 0.449 5.189 4.740 0.001 0.000 0.243 38 N C -0.662 174.720 175.510 -0.212 0.000 0.987 38 N CA -0.604 52.346 53.050 -0.166 0.000 0.940 38 N CB 0.426 38.847 38.487 -0.111 0.000 1.122 38 N HN 0.793 nan 8.380 nan 0.000 0.509 39 I N 3.325 123.747 120.570 -0.246 0.000 2.406 39 I HA 0.061 4.232 4.170 0.001 0.000 0.293 39 I C 1.351 177.357 176.117 -0.184 0.000 1.101 39 I CA -0.009 61.118 61.300 -0.288 0.000 1.334 39 I CB 0.405 38.135 38.000 -0.450 0.000 1.421 39 I HN 0.677 nan 8.210 nan 0.000 0.513 40 T N 1.809 116.281 114.554 -0.137 0.000 3.311 40 T HA 0.129 4.480 4.350 0.001 0.000 0.239 40 T C 0.469 175.139 174.700 -0.049 0.000 0.976 40 T CA -0.387 61.667 62.100 -0.077 0.000 1.283 40 T CB -0.100 68.730 68.868 -0.064 0.000 1.113 40 T HN 0.571 nan 8.240 nan 0.000 0.392 41 E N 2.443 122.613 120.200 -0.050 0.000 2.216 41 E HA 0.549 4.900 4.350 0.001 0.000 0.279 41 E C -0.700 175.891 176.600 -0.014 0.000 0.997 41 E CA -0.899 55.487 56.400 -0.023 0.000 0.817 41 E CB 1.350 31.037 29.700 -0.023 0.000 1.096 41 E HN 0.547 nan 8.360 nan 0.000 0.393 42 T N -1.139 113.427 114.554 0.019 0.000 2.896 42 T HA 0.472 4.823 4.350 0.001 0.000 0.297 42 T C -0.585 174.139 174.700 0.041 0.000 1.108 42 T CA -0.911 61.217 62.100 0.047 0.000 1.004 42 T CB 1.462 70.397 68.868 0.112 0.000 1.159 42 T HN 0.279 nan 8.240 nan 0.000 0.499 43 V N 2.110 122.050 119.914 0.045 0.000 2.370 43 V HA 0.555 4.675 4.120 0.001 0.000 0.283 43 V C 0.600 176.708 176.094 0.024 0.000 1.023 43 V CA -0.703 61.615 62.300 0.029 0.000 0.857 43 V CB 1.440 33.279 31.823 0.027 0.000 0.985 43 V HN 1.111 nan 8.190 nan 0.000 0.443 44 S N 4.099 119.805 115.700 0.011 0.000 2.488 44 S HA 0.631 5.102 4.470 0.001 0.000 0.278 44 S C 0.252 174.842 174.600 -0.017 0.000 1.259 44 S CA 0.249 58.444 58.200 -0.008 0.000 1.061 44 S CB 0.063 63.256 63.200 -0.011 0.000 0.910 44 S HN 1.107 nan 8.310 nan 0.000 0.491 45 G N 3.426 112.205 108.800 -0.035 0.000 2.695 45 G HA2 0.426 4.386 3.960 0.001 0.000 0.290 45 G HA3 0.426 4.386 3.960 0.001 0.000 0.290 45 G C -1.326 173.538 174.900 -0.060 0.000 1.410 45 G CA -0.650 44.428 45.100 -0.035 0.000 0.844 45 G HN 0.528 nan 8.290 nan 0.000 0.478 46 K N 1.483 121.855 120.400 -0.046 0.000 2.150 46 K HA 0.287 4.608 4.320 0.001 0.000 0.261 46 K C -0.012 176.555 176.600 -0.054 0.000 1.127 46 K CA -0.224 56.031 56.287 -0.053 0.000 0.989 46 K CB -0.295 32.185 32.500 -0.033 0.000 1.475 46 K HN 0.354 nan 8.250 nan 0.000 0.391 47 L N 4.826 125.988 121.223 -0.102 0.000 2.371 47 L HA 0.271 4.612 4.340 0.001 0.000 0.272 47 L C -1.680 175.176 176.870 -0.023 0.000 1.124 47 L CA -1.926 52.858 54.840 -0.093 0.000 0.816 47 L CB 0.406 42.282 42.059 -0.306 0.000 1.129 47 L HN 0.339 nan 8.230 nan 0.000 0.448 48 P HA 0.131 nan 4.420 nan 0.000 0.269 48 P C -0.799 176.577 177.300 0.127 0.000 1.209 48 P CA -0.336 62.808 63.100 0.074 0.000 0.776 48 P CB 0.710 32.456 31.700 0.076 0.000 0.876 49 A N 3.379 126.238 122.820 0.065 0.000 2.388 49 A HA 0.446 4.767 4.320 0.001 0.000 0.257 49 A C 0.480 178.078 177.584 0.024 0.000 1.095 49 A CA -0.537 51.538 52.037 0.063 0.000 0.791 49 A CB -0.479 18.526 19.000 0.008 0.000 1.029 49 A HN 0.638 nan 8.150 nan 0.000 0.489 50 I N -0.769 119.794 120.570 -0.012 0.000 2.385 50 I HA 0.664 4.834 4.170 0.001 0.000 0.294 50 I C -0.646 175.391 176.117 -0.133 0.000 0.988 50 I CA -0.907 60.317 61.300 -0.127 0.000 1.265 50 I CB 1.437 39.267 38.000 -0.284 0.000 1.388 50 I HN 0.338 nan 8.210 nan 0.000 0.480 51 K N 5.647 125.966 120.400 -0.135 0.000 2.339 51 K HA 0.487 4.807 4.320 0.001 0.000 0.264 51 K C -0.852 175.634 176.600 -0.190 0.000 0.986 51 K CA -0.555 55.651 56.287 -0.135 0.000 0.866 51 K CB 1.937 34.385 32.500 -0.088 0.000 1.103 51 K HN 0.544 nan 8.250 nan 0.000 0.441 52 V N 3.890 123.649 119.914 -0.258 0.000 2.407 52 V HA 0.358 4.479 4.120 0.001 0.000 0.278 52 V C -0.619 175.293 176.094 -0.303 0.000 1.037 52 V CA -0.471 61.585 62.300 -0.407 0.000 0.900 52 V CB 1.018 32.455 31.823 -0.643 0.000 0.983 52 V HN 0.890 nan 8.190 nan 0.000 0.459 53 N N 5.941 124.509 118.700 -0.220 0.000 2.844 53 N HA 0.259 5.000 4.740 0.001 0.000 0.268 53 N C -1.685 173.915 175.510 0.151 0.000 1.574 53 N CA -0.428 52.597 53.050 -0.042 0.000 0.838 53 N CB 0.410 38.899 38.487 0.004 0.000 1.177 53 N HN 0.596 nan 8.380 nan 0.000 0.495 54 Y N 1.581 121.865 120.300 -0.027 0.000 2.376 54 Y HA 0.426 4.976 4.550 0.001 0.000 0.325 54 Y C 0.481 176.389 175.900 0.012 0.000 1.199 54 Y CA -0.916 57.180 58.100 -0.006 0.000 1.206 54 Y CB 1.271 39.714 38.460 -0.028 0.000 1.229 54 Y HN 0.334 nan 8.280 nan 0.000 0.480 55 K N 0.456 120.984 120.400 0.212 0.000 2.533 55 K HA 0.619 4.940 4.320 0.001 0.000 0.272 55 K C -3.433 173.244 176.600 0.130 0.000 0.985 55 K CA -2.368 53.998 56.287 0.133 0.000 0.876 55 K CB 1.901 34.468 32.500 0.111 0.000 1.452 55 K HN 0.094 nan 8.250 nan 0.000 0.439 56 P HA 0.074 nan 4.420 nan 0.000 0.262 56 P C -1.162 176.209 177.300 0.118 0.000 1.199 56 P CA 0.239 63.384 63.100 0.075 0.000 0.763 56 P CB 0.724 32.452 31.700 0.046 0.000 0.790 57 S N 2.907 118.700 115.700 0.156 0.000 2.627 57 S HA 0.586 5.057 4.470 0.001 0.000 0.283 57 S C -0.625 174.019 174.600 0.073 0.000 1.127 57 S CA -0.825 57.458 58.200 0.139 0.000 0.863 57 S CB 1.116 64.461 63.200 0.241 0.000 1.121 57 S HN 0.223 nan 8.310 nan 0.000 0.479 58 M N 3.071 122.686 119.600 0.025 0.000 2.105 58 M HA 0.407 4.887 4.480 0.001 0.000 0.350 58 M C -0.216 176.015 176.300 -0.116 0.000 1.308 58 M CA -0.418 54.872 55.300 -0.016 0.000 1.108 58 M CB 0.036 32.635 32.600 -0.002 0.000 1.622 58 M HN 0.641 nan 8.290 nan 0.000 0.468 59 V N 1.398 121.216 119.914 -0.160 0.000 3.126 59 V HA 0.929 5.050 4.120 0.001 0.000 0.314 59 V C -1.044 174.931 176.094 -0.198 0.000 1.138 59 V CA -1.107 61.016 62.300 -0.295 0.000 1.034 59 V CB 2.465 33.991 31.823 -0.494 0.000 1.075 59 V HN 0.852 nan 8.190 nan 0.000 0.442 60 D N 0.103 120.375 120.400 -0.213 0.000 2.433 60 D HA 0.674 5.315 4.640 0.001 0.000 0.236 60 D C -0.986 175.199 176.300 -0.193 0.000 1.026 60 D CA -0.831 53.073 54.000 -0.160 0.000 0.884 60 D CB 2.243 42.972 40.800 -0.117 0.000 1.384 60 D HN 0.516 nan 8.370 nan 0.000 0.477 61 V N 0.947 120.762 119.914 -0.166 0.000 2.409 61 V HA 0.465 4.585 4.120 0.001 0.000 0.291 61 V C -0.292 175.712 176.094 -0.150 0.000 1.020 61 V CA -0.705 61.488 62.300 -0.179 0.000 0.848 61 V CB 0.884 32.604 31.823 -0.172 0.000 0.990 61 V HN 0.781 nan 8.190 nan 0.000 0.430 62 E N 3.435 123.547 120.200 -0.147 0.000 2.288 62 E HA 0.492 4.842 4.350 0.001 0.000 0.268 62 E C -1.009 175.505 176.600 -0.143 0.000 0.885 62 E CA -0.972 55.349 56.400 -0.132 0.000 0.767 62 E CB 2.221 31.857 29.700 -0.108 0.000 1.220 62 E HN 0.461 nan 8.360 nan 0.000 0.427 63 N N 2.364 120.970 118.700 -0.157 0.000 2.558 63 N HA 0.079 4.820 4.740 0.001 0.000 0.242 63 N C -0.771 174.634 175.510 -0.175 0.000 0.979 63 N CA -0.484 52.452 53.050 -0.189 0.000 0.931 63 N CB 0.775 39.133 38.487 -0.214 0.000 1.122 63 N HN 0.666 nan 8.380 nan 0.000 0.508 64 N N 2.821 121.422 118.700 -0.165 0.000 2.268 64 N HA 0.159 4.900 4.740 0.001 0.000 0.204 64 N C 1.048 176.353 175.510 -0.341 0.000 1.124 64 N CA 0.333 53.279 53.050 -0.174 0.000 0.838 64 N CB 0.078 38.525 38.487 -0.066 0.000 0.994 64 N HN 0.624 nan 8.380 nan 0.000 0.489 65 G N -0.229 108.355 108.800 -0.359 0.000 2.176 65 G HA2 -0.304 3.657 3.960 0.001 0.000 0.253 65 G HA3 -0.304 3.657 3.960 0.001 0.000 0.253 65 G C 0.575 175.119 174.900 -0.594 0.000 0.979 65 G CA 0.594 45.397 45.100 -0.494 0.000 0.641 65 G HN 0.556 nan 8.290 nan 0.000 0.530 66 H N -0.987 118.000 119.070 -0.137 0.000 3.205 66 H HA 0.361 4.917 4.556 0.001 0.000 0.252 66 H C 1.123 176.477 175.328 0.043 0.000 1.015 66 H CA 1.365 57.409 56.048 -0.006 0.000 1.192 66 H CB 1.360 31.117 29.762 -0.008 0.000 1.474 66 H HN 0.534 nan 8.280 nan 0.000 0.484 67 T N 0.117 114.689 114.554 0.029 0.000 2.663 67 T HA 0.327 4.678 4.350 0.001 0.000 0.305 67 T C -1.837 172.820 174.700 -0.071 0.000 1.660 67 T CA -0.628 61.491 62.100 0.033 0.000 0.976 67 T CB 0.795 69.726 68.868 0.106 0.000 1.705 67 T HN -0.109 nan 8.240 nan 0.000 0.494 68 I N 3.080 123.690 120.570 0.066 0.000 2.330 68 I HA 0.463 4.633 4.170 0.001 0.000 0.289 68 I C 0.175 176.376 176.117 0.141 0.000 1.001 68 I CA -0.305 60.995 61.300 -0.001 0.000 1.193 68 I CB 1.105 39.060 38.000 -0.075 0.000 1.345 68 I HN 0.675 nan 8.210 nan 0.000 0.461 69 Q N 5.242 125.034 119.800 -0.014 0.000 2.337 69 Q HA 0.592 4.932 4.340 0.001 0.000 0.266 69 Q C -1.662 174.204 176.000 -0.223 0.000 1.023 69 Q CA -0.601 55.159 55.803 -0.073 0.000 0.829 69 Q CB 2.627 31.334 28.738 -0.053 0.000 1.306 69 Q HN 0.453 nan 8.270 nan 0.000 0.449 70 V N 4.776 124.414 119.914 -0.461 0.000 2.328 70 V HA 0.341 4.462 4.120 0.001 0.000 0.278 70 V C -0.368 175.491 176.094 -0.390 0.000 1.021 70 V CA -0.840 61.101 62.300 -0.599 0.000 0.838 70 V CB 1.199 32.291 31.823 -1.219 0.000 0.999 70 V HN 0.755 nan 8.190 nan 0.000 0.447 71 N N 3.382 121.934 118.700 -0.248 0.000 2.487 71 N HA 0.429 5.170 4.740 0.001 0.000 0.292 71 N C -1.211 174.211 175.510 -0.146 0.000 1.108 71 N CA -0.338 52.654 53.050 -0.096 0.000 0.956 71 N CB 1.799 40.240 38.487 -0.075 0.000 1.176 71 N HN 0.522 nan 8.380 nan 0.000 0.484 72 Y N 1.341 121.614 120.300 -0.045 0.000 2.686 72 Y HA 0.274 4.824 4.550 0.001 0.000 0.331 72 Y C -1.210 174.688 175.900 -0.003 0.000 0.996 72 Y CA -1.568 56.527 58.100 -0.008 0.000 1.293 72 Y CB 1.268 39.731 38.460 0.005 0.000 1.092 72 Y HN 0.462 nan 8.280 nan 0.000 0.524 73 P HA -0.085 nan 4.420 nan 0.000 0.221 73 P C -0.379 176.964 177.300 0.071 0.000 1.150 73 P CA 0.974 64.105 63.100 0.052 0.000 0.800 73 P CB 0.851 32.558 31.700 0.012 0.000 0.787 74 E N -0.159 120.098 120.200 0.096 0.000 2.222 74 E HA 0.493 4.844 4.350 0.001 0.000 0.272 74 E C 0.577 177.254 176.600 0.128 0.000 0.982 74 E CA -0.936 55.521 56.400 0.095 0.000 0.842 74 E CB 1.144 30.894 29.700 0.084 0.000 1.144 74 E HN -0.027 nan 8.360 nan 0.000 0.397 75 G N -0.600 108.256 108.800 0.094 0.000 2.525 75 G HA2 0.464 4.425 3.960 0.001 0.000 0.287 75 G HA3 0.464 4.425 3.960 0.001 0.000 0.287 75 G C 0.612 175.569 174.900 0.095 0.000 1.350 75 G CA 0.020 45.172 45.100 0.086 0.000 1.039 75 G HN 0.695 nan 8.290 nan 0.000 0.513 76 G N -1.367 107.481 108.800 0.081 0.000 2.316 76 G HA2 -0.217 3.744 3.960 0.001 0.000 0.203 76 G HA3 -0.217 3.744 3.960 0.001 0.000 0.203 76 G C 0.264 175.225 174.900 0.101 0.000 0.999 76 G CA -0.070 45.083 45.100 0.088 0.000 0.649 76 G HN 0.678 nan 8.290 nan 0.000 0.489 77 N N 2.150 120.900 118.700 0.082 0.000 2.437 77 N HA 0.516 5.257 4.740 0.001 0.000 0.259 77 N C -0.209 175.401 175.510 0.167 0.000 0.983 77 N CA 0.808 53.916 53.050 0.096 0.000 0.937 77 N CB 1.657 40.029 38.487 -0.191 0.000 1.122 77 N HN 0.608 nan 8.380 nan 0.000 0.499 78 T N -0.682 114.033 114.554 0.269 0.000 2.901 78 T HA 0.628 4.978 4.350 0.001 0.000 0.293 78 T C -0.551 174.268 174.700 0.198 0.000 1.084 78 T CA -0.873 61.374 62.100 0.246 0.000 1.008 78 T CB 1.963 70.906 68.868 0.125 0.000 1.170 78 T HN 0.299 nan 8.240 nan 0.000 0.509 79 L N 1.039 122.344 121.223 0.137 0.000 2.409 79 L HA 0.705 5.045 4.340 0.001 0.000 0.272 79 L C -1.113 175.759 176.870 0.004 0.000 0.980 79 L CA -0.369 54.433 54.840 -0.064 0.000 0.826 79 L CB 2.091 43.960 42.059 -0.317 0.000 1.268 79 L HN 0.924 nan 8.230 nan 0.000 0.407 80 T N 4.128 118.657 114.554 -0.043 0.000 2.792 80 T HA 0.543 4.893 4.350 0.001 0.000 0.280 80 T C -1.139 173.546 174.700 -0.025 0.000 0.990 80 T CA -0.376 61.725 62.100 0.001 0.000 0.960 80 T CB 1.827 70.682 68.868 -0.021 0.000 0.939 80 T HN 0.375 nan 8.240 nan 0.000 0.439 81 V N 4.524 124.458 119.914 0.034 0.000 2.668 81 V HA 0.543 4.664 4.120 0.001 0.000 0.304 81 V C -0.238 175.884 176.094 0.046 0.000 1.071 81 V CA -0.625 61.678 62.300 0.004 0.000 0.894 81 V CB 1.454 33.233 31.823 -0.074 0.000 1.008 81 V HN 0.966 nan 8.190 nan 0.000 0.425 82 N N 4.733 123.449 118.700 0.027 0.000 2.740 82 N HA -0.150 4.591 4.740 0.001 0.000 0.248 82 N C 0.967 176.487 175.510 0.015 0.000 1.062 82 N CA 1.865 54.932 53.050 0.027 0.000 0.704 82 N CB -1.063 37.450 38.487 0.043 0.000 0.968 82 N HN 2.171 nan 8.380 nan 0.000 0.547 83 G N -0.986 107.815 108.800 0.002 0.000 2.184 83 G HA2 -0.381 3.579 3.960 0.001 0.000 0.264 83 G HA3 -0.381 3.579 3.960 0.001 0.000 0.264 83 G C 0.152 175.031 174.900 -0.035 0.000 0.975 83 G CA 0.664 45.755 45.100 -0.014 0.000 0.642 83 G HN 0.737 nan 8.290 nan 0.000 0.536 84 R N 0.597 121.078 120.500 -0.031 0.000 2.393 84 R HA 0.570 4.911 4.340 0.001 0.000 0.310 84 R C -0.578 175.620 176.300 -0.170 0.000 0.968 84 R CA -0.213 55.810 56.100 -0.128 0.000 0.867 84 R CB 0.875 31.089 30.300 -0.143 0.000 1.124 84 R HN 0.084 nan 8.270 nan 0.000 0.450 85 T N 4.479 118.879 114.554 -0.256 0.000 2.767 85 T HA 0.324 4.675 4.350 0.001 0.000 0.288 85 T C -1.175 173.336 174.700 -0.314 0.000 0.963 85 T CA -0.109 61.887 62.100 -0.172 0.000 1.019 85 T CB 0.322 69.138 68.868 -0.087 0.000 0.923 85 T HN 0.334 nan 8.240 nan 0.000 0.468 86 Y N 1.174 121.458 120.300 -0.028 0.000 2.377 86 Y HA 0.429 4.980 4.550 0.001 0.000 0.339 86 Y C 0.939 176.910 175.900 0.118 0.000 1.011 86 Y CA -0.954 57.156 58.100 0.017 0.000 1.093 86 Y CB 1.563 39.987 38.460 -0.060 0.000 1.201 86 Y HN 0.454 nan 8.280 nan 0.000 0.455 87 T N 4.718 119.422 114.554 0.250 0.000 2.767 87 T HA 0.260 4.611 4.350 0.001 0.000 0.288 87 T C -0.588 174.194 174.700 0.137 0.000 0.963 87 T CA -0.574 61.634 62.100 0.180 0.000 1.019 87 T CB 0.534 69.454 68.868 0.086 0.000 0.923 87 T HN 0.394 nan 8.240 nan 0.000 0.468 88 L N 4.647 125.873 121.223 0.005 0.000 2.477 88 L HA 0.234 4.575 4.340 0.001 0.000 0.272 88 L C 1.069 177.780 176.870 -0.264 0.000 1.157 88 L CA 0.546 55.156 54.840 -0.383 0.000 0.889 88 L CB 0.258 41.936 42.059 -0.634 0.000 1.158 88 L HN 0.438 nan 8.230 nan 0.000 0.473 89 K N 3.160 123.457 120.400 -0.172 0.000 2.287 89 K HA 0.182 4.503 4.320 0.001 0.000 0.199 89 K C -0.100 176.539 176.600 0.064 0.000 1.061 89 K CA 0.572 56.848 56.287 -0.017 0.000 0.976 89 K CB 0.205 32.711 32.500 0.010 0.000 0.898 89 K HN 0.861 nan 8.250 nan 0.000 0.492 90 Q N -0.757 119.053 119.800 0.018 0.000 2.776 90 Q HA 0.493 4.834 4.340 0.001 0.000 0.289 90 Q C -1.203 174.832 176.000 0.058 0.000 0.912 90 Q CA -1.098 54.757 55.803 0.088 0.000 0.789 90 Q CB 0.796 29.565 28.738 0.052 0.000 1.498 90 Q HN -0.015 nan 8.270 nan 0.000 0.408 91 F N -1.081 118.801 119.950 -0.113 0.000 2.591 91 F HA 0.906 5.434 4.527 0.001 0.000 0.309 91 F C -0.926 174.629 175.800 -0.408 0.000 1.098 91 F CA -0.591 57.128 58.000 -0.467 0.000 0.937 91 F CB 1.915 40.329 39.000 -0.977 0.000 1.250 91 F HN 0.863 nan 8.300 nan 0.000 0.447 92 H N 0.175 119.024 119.070 -0.369 0.000 2.943 92 H HA 0.689 5.245 4.556 0.001 0.000 0.323 92 H C -2.143 172.795 175.328 -0.651 0.000 1.296 92 H CA -1.180 54.633 56.048 -0.391 0.000 1.155 92 H CB 1.984 31.681 29.762 -0.108 0.000 1.882 92 H HN 0.645 nan 8.280 nan 0.000 0.553 93 F N -0.483 119.521 119.950 0.089 0.000 2.611 93 F HA 0.501 5.028 4.527 0.001 0.000 0.324 93 F C 0.059 175.656 175.800 -0.339 0.000 1.061 93 F CA -0.733 57.167 58.000 -0.167 0.000 0.954 93 F CB 1.899 40.692 39.000 -0.345 0.000 1.301 93 F HN 0.413 nan 8.300 nan 0.000 0.482 94 H N 0.470 119.531 119.070 -0.015 0.000 2.759 94 H HA 0.630 5.187 4.556 0.001 0.000 0.354 94 H C -1.515 173.748 175.328 -0.107 0.000 1.074 94 H CA -0.660 55.395 56.048 0.012 0.000 1.226 94 H CB 2.435 32.231 29.762 0.057 0.000 1.648 94 H HN 0.323 nan 8.280 nan 0.000 0.529 95 V N 5.958 125.900 119.914 0.048 0.000 2.447 95 V HA 0.212 4.333 4.120 0.001 0.000 0.292 95 V C -2.022 174.142 176.094 0.118 0.000 1.021 95 V CA -1.374 60.949 62.300 0.038 0.000 0.850 95 V CB 2.226 34.061 31.823 0.020 0.000 1.005 95 V HN 0.602 nan 8.190 nan 0.000 0.426 96 P HA 0.233 nan 4.420 nan 0.000 0.307 96 P C 0.054 177.435 177.300 0.135 0.000 1.306 96 P CA -0.233 62.928 63.100 0.102 0.000 0.742 96 P CB 0.679 32.431 31.700 0.087 0.000 1.349 97 S N -1.434 114.363 115.700 0.162 0.000 2.584 97 S HA 0.059 4.529 4.470 0.001 0.000 0.270 97 S C 1.032 175.711 174.600 0.130 0.000 1.346 97 S CA -0.107 58.199 58.200 0.176 0.000 1.018 97 S CB 0.209 63.553 63.200 0.241 0.000 0.899 97 S HN 0.422 nan 8.310 nan 0.000 0.542 98 E N 1.124 121.383 120.200 0.099 0.000 2.079 98 E HA 0.062 4.412 4.350 0.001 0.000 0.191 98 E C 0.182 176.810 176.600 0.046 0.000 0.961 98 E CA 0.068 56.500 56.400 0.052 0.000 0.823 98 E CB -0.082 29.616 29.700 -0.004 0.000 0.789 98 E HN 0.623 nan 8.360 nan 0.000 0.459 99 N N 1.914 120.658 118.700 0.072 0.000 2.503 99 N HA 0.107 4.848 4.740 0.001 0.000 0.267 99 N C -0.336 175.219 175.510 0.075 0.000 1.214 99 N CA 0.453 53.520 53.050 0.028 0.000 0.959 99 N CB 1.114 39.639 38.487 0.063 0.000 1.142 99 N HN 0.115 nan 8.380 nan 0.000 0.455 100 Q N 0.675 120.492 119.800 0.028 0.000 2.413 100 Q HA 0.582 4.922 4.340 0.001 0.000 0.276 100 Q C -0.702 175.327 176.000 0.047 0.000 1.099 100 Q CA -0.616 55.240 55.803 0.089 0.000 0.814 100 Q CB 2.453 31.206 28.738 0.025 0.000 1.379 100 Q HN 0.461 nan 8.270 nan 0.000 0.436 101 I N 2.784 123.445 120.570 0.151 0.000 2.382 101 I HA 0.216 4.387 4.170 0.001 0.000 0.285 101 I C -0.425 175.727 176.117 0.059 0.000 1.007 101 I CA -0.637 60.714 61.300 0.084 0.000 1.142 101 I CB 1.070 39.210 38.000 0.233 0.000 1.289 101 I HN 0.549 nan 8.210 nan 0.000 0.453 102 K N 4.566 124.962 120.400 -0.007 0.000 3.071 102 K HA -0.222 4.099 4.320 0.001 0.000 0.265 102 K C 0.825 177.414 176.600 -0.018 0.000 1.060 102 K CA 0.846 57.128 56.287 -0.008 0.000 0.767 102 K CB -1.872 30.640 32.500 0.020 0.000 1.241 102 K HN 1.230 nan 8.250 nan 0.000 0.486 103 G N 0.070 108.853 108.800 -0.027 0.000 2.179 103 G HA2 -0.393 3.568 3.960 0.001 0.000 0.260 103 G HA3 -0.393 3.568 3.960 0.001 0.000 0.260 103 G C 0.082 174.954 174.900 -0.048 0.000 0.977 103 G CA 0.629 45.708 45.100 -0.035 0.000 0.641 103 G HN 0.502 nan 8.290 nan 0.000 0.533 104 R N 1.059 121.524 120.500 -0.057 0.000 2.234 104 R HA 0.497 4.837 4.340 0.001 0.000 0.324 104 R C -0.470 175.732 176.300 -0.164 0.000 1.054 104 R CA 0.015 56.012 56.100 -0.171 0.000 0.912 104 R CB 0.391 30.509 30.300 -0.303 0.000 1.030 104 R HN 0.093 nan 8.270 nan 0.000 0.455 105 T N 5.333 119.785 114.554 -0.170 0.000 2.806 105 T HA 0.321 4.671 4.350 0.001 0.000 0.290 105 T C -0.599 173.997 174.700 -0.173 0.000 0.966 105 T CA -0.079 61.994 62.100 -0.045 0.000 1.060 105 T CB 0.307 69.169 68.868 -0.010 0.000 0.927 105 T HN 0.290 nan 8.240 nan 0.000 0.485 106 F N 3.249 123.185 119.950 -0.024 0.000 2.403 106 F HA 0.373 4.901 4.527 0.001 0.000 0.326 106 F C -1.349 174.464 175.800 0.022 0.000 1.081 106 F CA -2.406 55.580 58.000 -0.023 0.000 1.041 106 F CB 0.649 39.620 39.000 -0.049 0.000 1.234 106 F HN 0.384 nan 8.300 nan 0.000 0.503 107 P HA -0.134 nan 4.420 nan 0.000 0.216 107 P C -0.177 177.193 177.300 0.116 0.000 1.150 107 P CA 1.575 64.750 63.100 0.125 0.000 0.837 107 P CB 0.368 32.136 31.700 0.113 0.000 0.786 108 M N -2.141 117.568 119.600 0.181 0.000 2.578 108 M HA 0.346 4.827 4.480 0.001 0.000 0.276 108 M C -1.917 174.567 176.300 0.307 0.000 1.245 108 M CA -0.718 54.651 55.300 0.115 0.000 0.871 108 M CB 2.838 35.352 32.600 -0.143 0.000 1.722 108 M HN -0.383 nan 8.290 nan 0.000 0.473 109 E N 1.684 122.042 120.200 0.264 0.000 2.290 109 E HA 0.748 5.099 4.350 0.001 0.000 0.274 109 E C -2.081 174.659 176.600 0.234 0.000 0.889 109 E CA -0.681 55.900 56.400 0.302 0.000 0.760 109 E CB 2.262 32.062 29.700 0.166 0.000 1.206 109 E HN 0.781 nan 8.360 nan 0.000 0.419 110 A N 3.968 126.982 122.820 0.323 0.000 2.324 110 A HA 0.543 4.863 4.320 0.001 0.000 0.330 110 A C -1.309 176.251 177.584 -0.039 0.000 1.165 110 A CA -0.471 51.553 52.037 -0.022 0.000 0.813 110 A CB 0.617 19.693 19.000 0.126 0.000 1.197 110 A HN 0.767 nan 8.150 nan 0.000 0.484 111 H N 0.849 119.684 119.070 -0.392 0.000 2.646 111 H HA 0.402 4.958 4.556 0.001 0.000 0.328 111 H C -1.615 173.428 175.328 -0.475 0.000 0.998 111 H CA -0.378 55.475 56.048 -0.325 0.000 1.225 111 H CB 1.278 30.804 29.762 -0.393 0.000 1.457 111 H HN 0.562 nan 8.280 nan 0.000 0.505 112 F N 3.206 123.137 119.950 -0.032 0.000 2.350 112 F HA 0.189 4.717 4.527 0.001 0.000 0.365 112 F C 0.023 175.755 175.800 -0.113 0.000 1.122 112 F CA -0.749 57.221 58.000 -0.050 0.000 1.139 112 F CB 0.772 39.795 39.000 0.038 0.000 1.220 112 F HN 0.232 nan 8.300 nan 0.000 0.499 113 V N 4.276 124.154 119.914 -0.060 0.000 2.406 113 V HA 0.268 4.388 4.120 0.001 0.000 0.272 113 V C -0.293 175.699 176.094 -0.170 0.000 1.043 113 V CA -0.544 61.718 62.300 -0.064 0.000 0.915 113 V CB 0.243 32.072 31.823 0.009 0.000 0.988 113 V HN 0.629 nan 8.190 nan 0.000 0.466 114 H N 4.141 123.191 119.070 -0.035 0.000 2.731 114 H HA 0.851 5.408 4.556 0.001 0.000 0.368 114 H C -0.999 174.373 175.328 0.073 0.000 1.168 114 H CA -0.829 55.236 56.048 0.028 0.000 1.181 114 H CB 1.711 31.495 29.762 0.037 0.000 1.743 114 H HN 0.426 nan 8.280 nan 0.000 0.547 115 L N 2.059 123.440 121.223 0.263 0.000 2.431 115 L HA 0.286 4.627 4.340 0.001 0.000 0.266 115 L C -0.484 176.489 176.870 0.172 0.000 0.978 115 L CA -0.760 54.199 54.840 0.199 0.000 0.822 115 L CB 1.682 43.800 42.059 0.098 0.000 1.310 115 L HN 0.829 nan 8.230 nan 0.000 0.409 116 D N 0.416 120.863 120.400 0.079 0.000 2.511 116 D HA 0.124 4.765 4.640 0.001 0.000 0.276 116 D C 0.876 177.129 176.300 -0.079 0.000 1.220 116 D CA -0.217 53.688 54.000 -0.159 0.000 1.077 116 D CB 0.406 40.912 40.800 -0.490 0.000 1.126 116 D HN 0.678 nan 8.370 nan 0.000 0.583 117 E N -0.801 119.334 120.200 -0.108 0.000 2.209 117 E HA -0.216 4.134 4.350 0.001 0.000 0.196 117 E C 0.475 177.054 176.600 -0.036 0.000 0.993 117 E CA 0.960 57.325 56.400 -0.058 0.000 0.819 117 E CB -0.432 29.230 29.700 -0.063 0.000 0.745 117 E HN 0.273 nan 8.360 nan 0.000 0.477 118 N N 0.809 119.484 118.700 -0.042 0.000 2.327 118 N HA 0.057 4.797 4.740 0.001 0.000 0.231 118 N C -0.448 175.063 175.510 0.002 0.000 1.130 118 N CA 0.048 53.087 53.050 -0.018 0.000 0.845 118 N CB 0.724 39.198 38.487 -0.021 0.000 1.073 118 N HN 0.087 nan 8.380 nan 0.000 0.496 119 K N -0.074 120.333 120.400 0.011 0.000 3.274 119 K HA -0.153 4.167 4.320 0.001 0.000 0.300 119 K C -0.436 176.192 176.600 0.045 0.000 1.230 119 K CA 0.723 57.028 56.287 0.029 0.000 0.884 119 K CB -1.193 31.321 32.500 0.023 0.000 1.242 119 K HN 0.387 nan 8.250 nan 0.000 0.467 120 Q N 0.618 120.453 119.800 0.059 0.000 2.293 120 Q HA 0.253 4.594 4.340 0.001 0.000 0.263 120 Q C -2.317 173.766 176.000 0.139 0.000 1.002 120 Q CA -1.787 54.070 55.803 0.090 0.000 0.910 120 Q CB 0.636 29.437 28.738 0.105 0.000 1.185 120 Q HN 0.065 nan 8.270 nan 0.000 0.401 121 P HA 0.316 nan 4.420 nan 0.000 0.280 121 P C -0.791 176.452 177.300 -0.095 0.000 1.244 121 P CA -0.423 62.684 63.100 0.012 0.000 0.784 121 P CB 0.763 32.446 31.700 -0.028 0.000 0.913 122 L N 3.295 124.408 121.223 -0.182 0.000 2.438 122 L HA 0.537 4.878 4.340 0.001 0.000 0.270 122 L C -1.460 175.185 176.870 -0.376 0.000 0.972 122 L CA -0.873 53.713 54.840 -0.424 0.000 0.831 122 L CB 1.821 43.375 42.059 -0.842 0.000 1.273 122 L HN 0.020 nan 8.230 nan 0.000 0.405 123 V N 5.450 124.988 119.914 -0.627 0.000 2.384 123 V HA 0.401 4.522 4.120 0.001 0.000 0.287 123 V C -0.370 175.440 176.094 -0.474 0.000 1.020 123 V CA -0.541 61.363 62.300 -0.660 0.000 0.850 123 V CB 1.655 32.605 31.823 -1.455 0.000 0.987 123 V HN 0.572 nan 8.190 nan 0.000 0.436 124 L N 5.281 126.424 121.223 -0.132 0.000 2.272 124 L HA 0.858 5.198 4.340 0.001 0.000 0.289 124 L C 0.246 177.221 176.870 0.175 0.000 1.032 124 L CA 0.055 54.869 54.840 -0.043 0.000 0.810 124 L CB 1.071 43.109 42.059 -0.034 0.000 1.205 124 L HN 0.752 nan 8.230 nan 0.000 0.422 125 A N 5.027 127.971 122.820 0.207 0.000 2.330 125 A HA 0.811 5.131 4.320 0.001 0.000 0.327 125 A C -1.222 176.524 177.584 0.270 0.000 1.155 125 A CA -0.554 51.710 52.037 0.378 0.000 0.803 125 A CB 1.428 20.751 19.000 0.539 0.000 1.208 125 A HN 0.508 nan 8.150 nan 0.000 0.477 126 V N 3.349 123.427 119.914 0.272 0.000 2.540 126 V HA 0.411 4.532 4.120 0.001 0.000 0.302 126 V C -0.385 175.711 176.094 0.003 0.000 1.035 126 V CA -0.306 62.043 62.300 0.082 0.000 0.873 126 V CB 1.446 33.288 31.823 0.033 0.000 0.992 126 V HN 0.800 nan 8.190 nan 0.000 0.428 127 L N 4.741 125.889 121.223 -0.126 0.000 2.322 127 L HA 0.594 4.935 4.340 0.001 0.000 0.279 127 L C -1.243 175.463 176.870 -0.273 0.000 1.036 127 L CA -0.556 54.141 54.840 -0.239 0.000 0.807 127 L CB 1.423 43.032 42.059 -0.751 0.000 1.226 127 L HN 0.524 nan 8.230 nan 0.000 0.433 128 Y N 0.847 121.145 120.300 -0.003 0.000 2.364 128 Y HA 0.391 4.942 4.550 0.001 0.000 0.340 128 Y C 0.125 176.152 175.900 0.211 0.000 0.975 128 Y CA -0.791 57.374 58.100 0.109 0.000 1.089 128 Y CB 1.449 39.959 38.460 0.084 0.000 1.192 128 Y HN 0.499 nan 8.280 nan 0.000 0.454 129 E N 1.310 121.734 120.200 0.373 0.000 2.280 129 E HA 0.668 5.018 4.350 0.001 0.000 0.264 129 E C -0.675 176.072 176.600 0.244 0.000 1.064 129 E CA -1.029 55.560 56.400 0.314 0.000 0.900 129 E CB 1.260 31.135 29.700 0.292 0.000 1.123 129 E HN 0.722 nan 8.360 nan 0.000 0.418 130 A N 0.993 123.904 122.820 0.153 0.000 2.409 130 A HA 0.578 4.898 4.320 0.001 0.000 0.262 130 A C 0.302 177.949 177.584 0.104 0.000 1.113 130 A CA 0.691 52.795 52.037 0.111 0.000 0.790 130 A CB 0.398 19.435 19.000 0.061 0.000 1.046 130 A HN 0.672 nan 8.150 nan 0.000 0.496 131 G N 2.087 110.944 108.800 0.095 0.000 2.562 131 G HA2 0.440 4.400 3.960 0.001 0.000 0.190 131 G HA3 0.440 4.400 3.960 0.001 0.000 0.190 131 G C -0.686 174.215 174.900 0.001 0.000 1.196 131 G CA -0.331 44.789 45.100 0.033 0.000 0.986 131 G HN 0.879 nan 8.290 nan 0.000 0.512 132 K N 0.615 120.948 120.400 -0.113 0.000 2.187 132 K HA 0.350 4.671 4.320 0.001 0.000 0.247 132 K C -0.045 176.593 176.600 0.064 0.000 1.019 132 K CA -0.012 56.227 56.287 -0.080 0.000 0.893 132 K CB -0.404 31.993 32.500 -0.172 0.000 1.025 132 K HN 0.371 nan 8.250 nan 0.000 0.500 133 T N 1.424 116.013 114.554 0.058 0.000 2.946 133 T HA -0.042 4.308 4.350 0.001 0.000 0.311 133 T C 0.323 175.112 174.700 0.147 0.000 1.063 133 T CA -0.017 62.123 62.100 0.067 0.000 1.139 133 T CB -0.090 68.795 68.868 0.027 0.000 0.994 133 T HN 0.597 nan 8.240 nan 0.000 0.547 134 N N 1.163 119.883 118.700 0.035 0.000 2.469 134 N HA 0.338 5.078 4.740 0.001 0.000 0.239 134 N C 1.391 176.874 175.510 -0.045 0.000 1.053 134 N CA -0.408 52.624 53.050 -0.029 0.000 0.937 134 N CB 0.223 38.592 38.487 -0.198 0.000 1.163 134 N HN 0.722 nan 8.380 nan 0.000 0.509 135 G N 2.446 111.268 108.800 0.037 0.000 2.448 135 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 135 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 135 G C 1.425 176.359 174.900 0.057 0.000 1.135 135 G CA 0.345 45.470 45.100 0.042 0.000 0.784 135 G HN 0.546 nan 8.290 nan 0.000 0.543 136 R N -0.567 119.969 120.500 0.060 0.000 2.235 136 R HA 0.250 4.591 4.340 0.001 0.000 0.213 136 R C 2.001 178.434 176.300 0.222 0.000 1.059 136 R CA 0.281 56.456 56.100 0.126 0.000 0.997 136 R CB -0.115 30.247 30.300 0.103 0.000 0.884 136 R HN 0.315 nan 8.270 nan 0.000 0.462 137 L N -0.286 120.981 121.223 0.075 0.000 2.554 137 L HA 0.082 4.423 4.340 0.001 0.000 0.225 137 L C 1.631 178.534 176.870 0.055 0.000 1.104 137 L CA 0.144 54.995 54.840 0.018 0.000 0.866 137 L CB 0.160 41.942 42.059 -0.462 0.000 1.047 137 L HN 0.111 nan 8.230 nan 0.000 0.468 138 S N -0.086 115.645 115.700 0.052 0.000 2.380 138 S HA -0.223 4.248 4.470 0.001 0.000 0.229 138 S C 2.192 176.900 174.600 0.181 0.000 1.043 138 S CA 1.829 60.092 58.200 0.105 0.000 1.038 138 S CB -0.161 63.086 63.200 0.079 0.000 0.872 138 S HN 0.415 nan 8.310 nan 0.000 0.456 139 S N 1.524 117.345 115.700 0.201 0.000 2.359 139 S HA -0.052 4.418 4.470 0.001 0.000 0.224 139 S C 1.814 176.502 174.600 0.146 0.000 1.035 139 S CA 1.319 59.631 58.200 0.186 0.000 1.018 139 S CB -0.443 62.917 63.200 0.267 0.000 0.876 139 S HN 0.453 nan 8.310 nan 0.000 0.448 140 I N -0.204 120.465 120.570 0.165 0.000 2.202 140 I HA -0.161 4.010 4.170 0.001 0.000 0.242 140 I C 2.290 178.522 176.117 0.193 0.000 1.091 140 I CA 1.044 62.422 61.300 0.130 0.000 1.368 140 I CB -0.330 37.779 38.000 0.181 0.000 1.058 140 I HN 0.407 nan 8.210 nan 0.000 0.410 141 W N 1.632 122.900 121.300 -0.054 0.000 2.374 141 W HA -0.194 4.467 4.660 0.001 0.000 0.288 141 W C 2.338 178.836 176.519 -0.037 0.000 1.218 141 W CA 0.748 58.061 57.345 -0.053 0.000 1.245 141 W CB -0.369 29.060 29.460 -0.051 0.000 1.126 141 W HN 0.269 nan 8.180 nan 0.000 0.545 142 N N 0.334 119.142 118.700 0.180 0.000 2.188 142 N HA -0.145 4.596 4.740 0.001 0.000 0.184 142 N C 1.602 177.123 175.510 0.019 0.000 1.018 142 N CA 1.967 55.070 53.050 0.088 0.000 0.858 142 N CB -0.717 37.823 38.487 0.087 0.000 0.989 142 N HN 0.159 nan 8.380 nan 0.000 0.426 143 V N -1.722 118.190 119.914 -0.003 0.000 3.621 143 V HA 0.290 4.411 4.120 0.001 0.000 0.285 143 V C 0.885 176.920 176.094 -0.098 0.000 1.346 143 V CA -0.240 62.034 62.300 -0.044 0.000 1.104 143 V CB -0.624 31.178 31.823 -0.036 0.000 0.913 143 V HN 0.097 nan 8.190 nan 0.000 0.432 144 M N 3.179 122.692 119.600 -0.144 0.000 2.504 144 M HA 0.192 4.673 4.480 0.001 0.000 0.378 144 M C -2.256 173.919 176.300 -0.208 0.000 1.706 144 M CA -0.749 54.407 55.300 -0.240 0.000 1.036 144 M CB 0.303 32.658 32.600 -0.408 0.000 2.129 144 M HN 0.126 nan 8.290 nan 0.000 0.474 145 P HA -0.006 nan 4.420 nan 0.000 0.266 145 P C 0.211 177.394 177.300 -0.194 0.000 1.215 145 P CA 0.035 63.035 63.100 -0.167 0.000 0.763 145 P CB 0.537 32.143 31.700 -0.158 0.000 0.806 146 M N 0.930 120.432 119.600 -0.163 0.000 2.619 146 M HA 0.047 4.528 4.480 0.001 0.000 0.251 146 M C 0.824 177.030 176.300 -0.158 0.000 1.106 146 M CA 0.898 56.098 55.300 -0.166 0.000 1.086 146 M CB -1.236 31.288 32.600 -0.128 0.000 1.465 146 M HN 0.329 nan 8.290 nan 0.000 0.506 147 T N -2.937 111.529 114.554 -0.146 0.000 2.883 147 T HA 0.756 5.107 4.350 0.001 0.000 0.296 147 T C -0.288 174.325 174.700 -0.145 0.000 1.117 147 T CA -1.008 61.010 62.100 -0.137 0.000 1.006 147 T CB 2.037 70.840 68.868 -0.107 0.000 1.191 147 T HN 0.151 nan 8.240 nan 0.000 0.508 148 A N 0.471 123.204 122.820 -0.146 0.000 2.573 148 A HA 0.559 4.879 4.320 0.001 0.000 0.250 148 A C 0.976 178.486 177.584 -0.123 0.000 1.049 148 A CA 0.651 52.599 52.037 -0.148 0.000 0.767 148 A CB -1.263 17.648 19.000 -0.149 0.000 0.965 148 A HN 1.919 nan 8.150 nan 0.000 0.514 149 G N 1.357 110.083 108.800 -0.124 0.000 2.325 149 G HA2 0.453 4.413 3.960 0.001 0.000 0.297 149 G HA3 0.453 4.413 3.960 0.001 0.000 0.297 149 G C -1.246 173.591 174.900 -0.105 0.000 1.448 149 G CA -0.478 44.559 45.100 -0.104 0.000 0.838 149 G HN 0.864 nan 8.290 nan 0.000 0.579 150 K N -0.525 119.821 120.400 -0.090 0.000 2.324 150 K HA 0.743 5.064 4.320 0.001 0.000 0.253 150 K C -0.596 175.954 176.600 -0.083 0.000 0.932 150 K CA -0.784 55.448 56.287 -0.090 0.000 0.799 150 K CB 2.139 34.592 32.500 -0.079 0.000 1.154 150 K HN 1.149 nan 8.250 nan 0.000 0.425 151 V N 1.290 121.150 119.914 -0.090 0.000 2.656 151 V HA 0.553 4.674 4.120 0.001 0.000 0.307 151 V C -0.903 175.143 176.094 -0.079 0.000 1.051 151 V CA -1.072 61.181 62.300 -0.078 0.000 0.893 151 V CB 1.583 33.359 31.823 -0.078 0.000 0.999 151 V HN 0.763 nan 8.190 nan 0.000 0.426 152 K N 4.397 124.759 120.400 -0.064 0.000 2.284 152 K HA 0.431 4.752 4.320 0.001 0.000 0.287 152 K C -0.613 175.956 176.600 -0.051 0.000 1.081 152 K CA -0.625 55.625 56.287 -0.061 0.000 0.910 152 K CB 1.670 34.142 32.500 -0.048 0.000 1.088 152 K HN 0.748 nan 8.250 nan 0.000 0.478 153 L N 4.369 125.556 121.223 -0.060 0.000 2.534 153 L HA -0.021 4.319 4.340 0.001 0.000 0.271 153 L C 0.964 177.830 176.870 -0.008 0.000 1.178 153 L CA 0.468 55.288 54.840 -0.033 0.000 0.907 153 L CB -0.056 41.979 42.059 -0.041 0.000 1.164 153 L HN 0.554 nan 8.230 nan 0.000 0.482 154 N N 3.185 121.889 118.700 0.006 0.000 2.216 154 N HA -0.115 4.626 4.740 0.001 0.000 0.183 154 N C 0.005 175.534 175.510 0.032 0.000 1.017 154 N CA 0.640 53.699 53.050 0.014 0.000 0.861 154 N CB 0.017 38.511 38.487 0.012 0.000 0.986 154 N HN 0.780 nan 8.380 nan 0.000 0.428 155 Q N 1.607 121.438 119.800 0.052 0.000 2.230 155 Q HA 0.468 4.808 4.340 0.001 0.000 0.248 155 Q C -2.804 173.256 176.000 0.101 0.000 0.915 155 Q CA -1.988 53.858 55.803 0.072 0.000 0.900 155 Q CB 0.729 29.518 28.738 0.084 0.000 1.229 155 Q HN -0.111 nan 8.270 nan 0.000 0.439 156 P HA 0.045 nan 4.420 nan 0.000 0.268 156 P C -1.559 175.858 177.300 0.195 0.000 1.205 156 P CA 0.025 63.196 63.100 0.119 0.000 0.771 156 P CB 0.243 31.992 31.700 0.082 0.000 0.858 157 F N 2.397 122.389 119.950 0.070 0.000 2.482 157 F HA 0.383 4.911 4.527 0.001 0.000 0.331 157 F C -0.452 175.452 175.800 0.172 0.000 1.115 157 F CA -0.796 57.278 58.000 0.123 0.000 0.955 157 F CB 1.363 40.447 39.000 0.139 0.000 1.136 157 F HN 0.118 nan 8.300 nan 0.000 0.452 158 D N 4.626 124.619 120.400 -0.679 0.000 2.460 158 D HA 0.377 5.018 4.640 0.001 0.000 0.232 158 D C 0.610 176.582 176.300 -0.547 0.000 1.079 158 D CA -0.037 53.731 54.000 -0.387 0.000 0.864 158 D CB 1.659 42.337 40.800 -0.202 0.000 1.048 158 D HN 0.687 nan 8.370 nan 0.000 0.523 159 A N 2.652 125.398 122.820 -0.124 0.000 2.121 159 A HA -0.122 4.199 4.320 0.001 0.000 0.218 159 A C 2.039 179.722 177.584 0.165 0.000 1.154 159 A CA 1.456 53.560 52.037 0.112 0.000 0.679 159 A CB -0.395 18.716 19.000 0.185 0.000 0.795 159 A HN 0.563 nan 8.150 nan 0.000 0.458 160 S N 0.047 115.836 115.700 0.148 0.000 2.442 160 S HA -0.166 4.305 4.470 0.001 0.000 0.236 160 S C 1.797 176.384 174.600 -0.021 0.000 1.007 160 S CA 1.781 60.021 58.200 0.067 0.000 0.965 160 S CB -1.288 61.926 63.200 0.023 0.000 0.773 160 S HN 0.797 nan 8.310 nan 0.000 0.504 161 T N -0.041 114.484 114.554 -0.047 0.000 3.072 161 T HA 0.228 4.579 4.350 0.001 0.000 0.266 161 T C 1.479 176.186 174.700 0.011 0.000 1.127 161 T CA 0.439 62.515 62.100 -0.040 0.000 1.107 161 T CB -0.551 68.273 68.868 -0.074 0.000 0.910 161 T HN 0.449 nan 8.240 nan 0.000 0.513 162 L N -0.398 120.856 121.223 0.052 0.000 2.592 162 L HA 0.371 4.712 4.340 0.001 0.000 0.227 162 L C -0.107 176.764 176.870 0.002 0.000 1.127 162 L CA -0.203 54.708 54.840 0.119 0.000 0.884 162 L CB -0.027 42.209 42.059 0.296 0.000 1.065 162 L HN 0.224 nan 8.230 nan 0.000 0.457 163 L N 0.871 122.043 121.223 -0.085 0.000 2.322 163 L HA 0.455 4.796 4.340 0.001 0.000 0.279 163 L C -1.805 174.991 176.870 -0.123 0.000 1.036 163 L CA -1.687 53.055 54.840 -0.164 0.000 0.807 163 L CB 0.731 42.636 42.059 -0.256 0.000 1.226 163 L HN -0.187 nan 8.230 nan 0.000 0.433 164 P HA 0.111 nan 4.420 nan 0.000 0.274 164 P C 0.109 177.350 177.300 -0.098 0.000 1.246 164 P CA -0.520 62.522 63.100 -0.097 0.000 0.795 164 P CB 1.140 32.780 31.700 -0.100 0.000 1.006 165 K N 0.805 121.159 120.400 -0.077 0.000 2.026 165 K HA -0.104 4.216 4.320 0.001 0.000 0.208 165 K C 0.930 177.481 176.600 -0.081 0.000 1.048 165 K CA 0.906 57.149 56.287 -0.073 0.000 0.929 165 K CB 0.023 32.490 32.500 -0.055 0.000 0.713 165 K HN 0.471 nan 8.250 nan 0.000 0.439 166 R N 1.323 121.775 120.500 -0.081 0.000 2.234 166 R HA 0.165 4.505 4.340 0.001 0.000 0.324 166 R C -0.033 176.215 176.300 -0.086 0.000 1.054 166 R CA -0.203 55.848 56.100 -0.081 0.000 0.912 166 R CB 0.508 30.759 30.300 -0.082 0.000 1.030 166 R HN 0.099 nan 8.270 nan 0.000 0.455 167 L N 3.016 124.195 121.223 -0.073 0.000 2.978 167 L HA 0.226 4.567 4.340 0.001 0.000 0.239 167 L C -0.111 176.785 176.870 0.044 0.000 1.293 167 L CA -0.516 54.293 54.840 -0.051 0.000 1.085 167 L CB -0.134 41.873 42.059 -0.086 0.000 1.432 167 L HN 0.437 nan 8.230 nan 0.000 0.512 168 K N 1.560 121.948 120.400 -0.021 0.000 2.326 168 K HA 0.341 4.662 4.320 0.001 0.000 0.275 168 K C -0.560 176.022 176.600 -0.031 0.000 1.018 168 K CA -0.007 56.237 56.287 -0.072 0.000 0.962 168 K CB 0.907 33.302 32.500 -0.175 0.000 0.953 168 K HN 0.098 nan 8.250 nan 0.000 0.475 169 Y N -1.299 118.882 120.300 -0.198 0.000 2.655 169 Y HA 0.508 5.059 4.550 0.001 0.000 0.336 169 Y C -1.220 174.566 175.900 -0.190 0.000 1.154 169 Y CA -1.612 56.382 58.100 -0.177 0.000 1.055 169 Y CB 0.588 39.005 38.460 -0.071 0.000 1.295 169 Y HN 0.356 nan 8.280 nan 0.000 0.465 170 Y N 1.251 121.682 120.300 0.219 0.000 2.342 170 Y HA 0.641 5.192 4.550 0.001 0.000 0.334 170 Y C 0.246 176.365 175.900 0.365 0.000 1.067 170 Y CA -0.742 57.478 58.100 0.201 0.000 1.128 170 Y CB 1.577 40.190 38.460 0.254 0.000 1.200 170 Y HN 0.549 nan 8.280 nan 0.000 0.464 171 R N 4.300 125.074 120.500 0.456 0.000 2.599 171 R HA 0.657 4.997 4.340 0.001 0.000 0.295 171 R C -1.910 174.646 176.300 0.427 0.000 0.963 171 R CA -0.639 55.698 56.100 0.395 0.000 0.883 171 R CB 1.147 31.653 30.300 0.344 0.000 1.171 171 R HN 0.704 nan 8.270 nan 0.000 0.450 172 F N 0.384 120.457 119.950 0.205 0.000 2.713 172 F HA 0.722 5.249 4.527 0.001 0.000 0.311 172 F C -1.582 174.323 175.800 0.175 0.000 1.141 172 F CA -1.278 56.808 58.000 0.143 0.000 0.939 172 F CB 0.997 40.044 39.000 0.079 0.000 1.325 172 F HN 0.506 nan 8.300 nan 0.000 0.453 173 A N 0.772 123.768 122.820 0.293 0.000 2.310 173 A HA 0.938 5.259 4.320 0.001 0.000 0.299 173 A C 0.091 177.854 177.584 0.299 0.000 1.147 173 A CA 0.164 52.326 52.037 0.209 0.000 0.818 173 A CB 0.465 19.558 19.000 0.156 0.000 1.096 173 A HN 1.829 nan 8.150 nan 0.000 0.495 174 G N -0.323 108.657 108.800 0.300 0.000 2.827 174 G HA2 0.669 4.630 3.960 0.001 0.000 0.202 174 G HA3 0.669 4.630 3.960 0.001 0.000 0.202 174 G C -0.314 174.753 174.900 0.280 0.000 1.185 174 G CA 0.453 45.715 45.100 0.269 0.000 0.920 174 G HN 1.802 nan 8.290 nan 0.000 0.550 175 S N -1.538 114.354 115.700 0.320 0.000 2.794 175 S HA 0.748 5.219 4.470 0.001 0.000 0.299 175 S C -0.722 174.109 174.600 0.385 0.000 1.179 175 S CA -0.780 57.581 58.200 0.267 0.000 0.838 175 S CB 0.987 64.267 63.200 0.134 0.000 1.206 175 S HN 0.642 nan 8.310 nan 0.000 0.523 176 L N 1.446 122.796 121.223 0.210 0.000 2.417 176 L HA 0.348 4.688 4.340 0.001 0.000 0.268 176 L C 1.636 178.613 176.870 0.178 0.000 1.158 176 L CA -0.096 54.860 54.840 0.194 0.000 0.819 176 L CB 1.069 43.149 42.059 0.034 0.000 1.112 176 L HN 1.093 nan 8.230 nan 0.000 0.458 177 T N -3.475 111.227 114.554 0.248 0.000 3.144 177 T HA 0.064 4.415 4.350 0.001 0.000 0.249 177 T C 0.510 175.317 174.700 0.180 0.000 1.089 177 T CA 0.053 62.289 62.100 0.228 0.000 0.989 177 T CB -0.408 68.625 68.868 0.275 0.000 0.992 177 T HN 0.723 nan 8.240 nan 0.000 0.540 178 T N -1.092 113.389 114.554 -0.121 0.000 2.907 178 T HA 0.636 4.987 4.350 0.001 0.000 0.292 178 T C -3.394 170.662 174.700 -1.074 0.000 1.043 178 T CA -2.456 59.186 62.100 -0.762 0.000 1.003 178 T CB 1.779 70.264 68.868 -0.638 0.000 1.084 178 T HN -0.228 nan 8.240 nan 0.000 0.483 179 P HA 0.134 nan 4.420 nan 0.000 0.266 179 P C -1.676 174.906 177.300 -1.198 0.000 1.193 179 P CA -1.036 60.992 63.100 -1.787 0.000 0.770 179 P CB 0.080 29.925 31.700 -3.092 0.000 0.836 180 P HA 0.020 nan 4.420 nan 0.000 0.253 180 P C -0.531 176.615 177.300 -0.256 0.000 1.281 180 P CA 0.101 62.949 63.100 -0.420 0.000 0.792 180 P CB -0.659 31.017 31.700 -0.041 0.000 1.193 181 c N -1.557 116.865 118.600 -0.297 0.000 4.365 181 c HA -0.104 4.467 4.570 0.001 0.000 0.299 181 c C 0.820 174.891 174.090 -0.033 0.000 1.409 181 c CA 0.611 56.867 56.329 -0.121 0.000 2.007 181 c CB -3.616 38.858 42.510 -0.059 0.000 1.264 181 c HN 0.337 nan 8.230 nan 0.000 0.777 182 T N 1.525 116.056 114.554 -0.037 0.000 2.905 182 T HA 0.168 4.519 4.350 0.001 0.000 0.299 182 T C 0.681 175.406 174.700 0.042 0.000 1.024 182 T CA 0.728 62.831 62.100 0.005 0.000 1.151 182 T CB 0.804 69.671 68.868 -0.002 0.000 0.987 182 T HN 0.598 nan 8.240 nan 0.000 0.535 183 E N 0.831 121.060 120.200 0.050 0.000 2.790 183 E HA 0.509 4.859 4.350 0.001 0.000 0.256 183 E C 1.172 177.813 176.600 0.069 0.000 1.246 183 E CA -0.494 55.950 56.400 0.073 0.000 1.041 183 E CB 0.515 30.254 29.700 0.066 0.000 1.272 183 E HN 0.857 nan 8.360 nan 0.000 0.603 184 G N -0.391 108.456 108.800 0.078 0.000 2.160 184 G HA2 -0.220 3.741 3.960 0.001 0.000 0.244 184 G HA3 -0.220 3.741 3.960 0.001 0.000 0.244 184 G C -0.273 174.661 174.900 0.057 0.000 1.022 184 G CA 0.111 45.250 45.100 0.064 0.000 0.741 184 G HN 0.215 nan 8.290 nan 0.000 0.508 185 V N 0.862 120.825 119.914 0.082 0.000 2.394 185 V HA 0.620 4.740 4.120 0.001 0.000 0.282 185 V C 0.740 176.839 176.094 0.008 0.000 1.031 185 V CA -0.355 61.957 62.300 0.020 0.000 0.881 185 V CB 1.799 33.650 31.823 0.048 0.000 0.982 185 V HN 0.346 nan 8.190 nan 0.000 0.451 186 S N 3.924 119.539 115.700 -0.143 0.000 2.513 186 S HA 0.441 4.912 4.470 0.001 0.000 0.276 186 S C -0.961 173.410 174.600 -0.382 0.000 1.254 186 S CA -0.343 57.752 58.200 -0.176 0.000 1.053 186 S CB 0.370 63.443 63.200 -0.213 0.000 0.958 186 S HN 0.627 nan 8.310 nan 0.000 0.491 187 W N 3.185 124.206 121.300 -0.464 0.000 2.532 187 W HA 0.580 5.241 4.660 0.001 0.000 0.321 187 W C -1.272 174.948 176.519 -0.498 0.000 1.037 187 W CA -0.562 56.401 57.345 -0.635 0.000 1.220 187 W CB 0.957 29.641 29.460 -1.292 0.000 1.361 187 W HN 0.298 nan 8.180 nan 0.000 0.468 188 L N 4.799 125.942 121.223 -0.134 0.000 2.377 188 L HA 0.456 4.797 4.340 0.001 0.000 0.270 188 L C -0.501 176.441 176.870 0.120 0.000 0.991 188 L CA -0.713 54.100 54.840 -0.046 0.000 0.851 188 L CB 1.324 43.132 42.059 -0.419 0.000 1.218 188 L HN 0.072 nan 8.230 nan 0.000 0.420 189 V N 4.503 124.623 119.914 0.344 0.000 2.350 189 V HA 0.364 4.485 4.120 0.001 0.000 0.276 189 V C 0.469 176.784 176.094 0.369 0.000 1.028 189 V CA -0.690 61.849 62.300 0.399 0.000 0.860 189 V CB 1.333 33.473 31.823 0.529 0.000 0.990 189 V HN 0.500 nan 8.190 nan 0.000 0.453 190 L N 5.626 126.978 121.223 0.214 0.000 2.490 190 L HA 0.175 4.516 4.340 0.001 0.000 0.274 190 L C 1.674 178.615 176.870 0.118 0.000 1.201 190 L CA -0.051 54.858 54.840 0.115 0.000 0.869 190 L CB 0.483 42.550 42.059 0.014 0.000 1.123 190 L HN 0.770 nan 8.230 nan 0.000 0.484 191 K N 0.166 120.545 120.400 -0.036 0.000 2.418 191 K HA 0.066 4.387 4.320 0.001 0.000 0.195 191 K C 0.237 176.639 176.600 -0.330 0.000 1.035 191 K CA 0.320 56.549 56.287 -0.097 0.000 1.003 191 K CB -0.118 32.186 32.500 -0.327 0.000 0.793 191 K HN 0.468 nan 8.250 nan 0.000 0.494 192 T N 2.042 116.430 114.554 -0.276 0.000 2.806 192 T HA 0.268 4.618 4.350 0.001 0.000 0.290 192 T C -0.876 173.672 174.700 -0.253 0.000 0.966 192 T CA -0.523 61.365 62.100 -0.354 0.000 1.060 192 T CB 0.289 69.042 68.868 -0.191 0.000 0.927 192 T HN 0.004 nan 8.240 nan 0.000 0.485 193 Y N 1.417 121.691 120.300 -0.044 0.000 2.403 193 Y HA 0.546 5.096 4.550 0.001 0.000 0.323 193 Y C 0.701 176.547 175.900 -0.090 0.000 1.226 193 Y CA -1.613 56.431 58.100 -0.093 0.000 1.235 193 Y CB 0.589 39.051 38.460 0.004 0.000 1.248 193 Y HN 0.524 nan 8.280 nan 0.000 0.489 194 D N -0.422 119.950 120.400 -0.047 0.000 2.595 194 D HA 0.272 4.913 4.640 0.001 0.000 0.268 194 D C -0.898 175.478 176.300 0.126 0.000 1.181 194 D CA -0.201 53.737 54.000 -0.102 0.000 1.085 194 D CB 0.898 41.466 40.800 -0.386 0.000 1.186 194 D HN 0.762 nan 8.370 nan 0.000 0.621 195 H N -1.756 117.453 119.070 0.231 0.000 2.980 195 H HA 0.657 5.213 4.556 0.001 0.000 0.367 195 H C -0.726 174.738 175.328 0.227 0.000 1.206 195 H CA -0.937 55.258 56.048 0.245 0.000 1.126 195 H CB 1.289 31.134 29.762 0.139 0.000 1.838 195 H HN 0.458 nan 8.280 nan 0.000 0.552 196 I N -1.125 119.613 120.570 0.281 0.000 3.066 196 I HA 0.411 4.582 4.170 0.001 0.000 0.307 196 I C -1.545 174.619 176.117 0.077 0.000 1.366 196 I CA -1.152 60.189 61.300 0.068 0.000 0.972 196 I CB 2.656 40.564 38.000 -0.154 0.000 1.307 196 I HN 0.622 nan 8.210 nan 0.000 0.470 197 D N 1.566 121.976 120.400 0.017 0.000 2.440 197 D HA 0.310 4.951 4.640 0.001 0.000 0.258 197 D C 0.432 176.746 176.300 0.023 0.000 1.092 197 D CA -0.500 53.517 54.000 0.028 0.000 1.016 197 D CB 1.018 41.831 40.800 0.022 0.000 1.141 197 D HN 0.729 nan 8.370 nan 0.000 0.552 198 Q N -0.125 119.695 119.800 0.034 0.000 2.096 198 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 198 Q C 2.073 178.107 176.000 0.057 0.000 0.982 198 Q CA 1.893 57.722 55.803 0.043 0.000 0.850 198 Q CB -0.362 28.399 28.738 0.037 0.000 0.901 198 Q HN 0.653 nan 8.270 nan 0.000 0.422 199 A N 1.133 123.985 122.820 0.053 0.000 1.908 199 A HA -0.281 4.039 4.320 0.001 0.000 0.218 199 A C 2.007 179.665 177.584 0.125 0.000 1.181 199 A CA 1.659 53.740 52.037 0.074 0.000 0.627 199 A CB -0.524 18.512 19.000 0.060 0.000 0.818 199 A HN 0.363 nan 8.150 nan 0.000 0.445 200 Q N -0.842 119.020 119.800 0.104 0.000 2.084 200 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 200 Q C 2.440 178.664 176.000 0.373 0.000 0.978 200 Q CA 1.362 57.284 55.803 0.198 0.000 0.844 200 Q CB -0.367 28.238 28.738 -0.221 0.000 0.898 200 Q HN 0.696 nan 8.270 nan 0.000 0.426 201 A N 1.223 124.145 122.820 0.169 0.000 1.898 201 A HA -0.217 4.104 4.320 0.001 0.000 0.216 201 A C 1.813 179.521 177.584 0.206 0.000 1.181 201 A CA 1.400 53.536 52.037 0.164 0.000 0.620 201 A CB -0.356 18.689 19.000 0.074 0.000 0.819 201 A HN 0.320 nan 8.150 nan 0.000 0.442 202 E N -0.436 119.856 120.200 0.153 0.000 2.077 202 E HA -0.208 4.143 4.350 0.001 0.000 0.193 202 E C 2.075 178.741 176.600 0.111 0.000 0.989 202 E CA 1.344 57.815 56.400 0.117 0.000 0.800 202 E CB -0.140 29.609 29.700 0.080 0.000 0.746 202 E HN 0.657 nan 8.360 nan 0.000 0.452 203 K N 0.484 120.967 120.400 0.138 0.000 2.097 203 K HA -0.181 4.139 4.320 0.001 0.000 0.206 203 K C 1.980 178.566 176.600 -0.025 0.000 1.049 203 K CA 1.012 57.334 56.287 0.059 0.000 0.933 203 K CB -0.160 32.398 32.500 0.097 0.000 0.717 203 K HN 0.051 nan 8.250 nan 0.000 0.442 204 F N 1.560 121.456 119.950 -0.091 0.000 2.102 204 F HA -0.194 4.334 4.527 0.001 0.000 0.298 204 F C 2.017 177.744 175.800 -0.121 0.000 1.105 204 F CA 1.973 59.855 58.000 -0.197 0.000 1.239 204 F CB -0.537 38.407 39.000 -0.093 0.000 0.991 204 F HN -0.027 nan 8.300 nan 0.000 0.474 205 T N 1.167 115.806 114.554 0.142 0.000 2.833 205 T HA -0.146 4.205 4.350 0.001 0.000 0.269 205 T C 2.073 176.724 174.700 -0.082 0.000 1.054 205 T CA 1.042 63.170 62.100 0.045 0.000 1.135 205 T CB -0.208 68.728 68.868 0.113 0.000 0.869 205 T HN 0.161 nan 8.240 nan 0.000 0.466 206 R N 1.230 121.682 120.500 -0.080 0.000 2.073 206 R HA 0.091 4.432 4.340 0.001 0.000 0.234 206 R C 2.800 179.001 176.300 -0.165 0.000 1.134 206 R CA 1.488 57.530 56.100 -0.096 0.000 0.952 206 R CB -1.109 29.148 30.300 -0.071 0.000 0.850 206 R HN 0.446 nan 8.270 nan 0.000 0.433 207 A N 0.581 123.248 122.820 -0.255 0.000 1.877 207 A HA -0.105 4.216 4.320 0.001 0.000 0.216 207 A C 2.488 179.869 177.584 -0.338 0.000 1.186 207 A CA 1.651 53.500 52.037 -0.313 0.000 0.620 207 A CB -0.562 18.187 19.000 -0.418 0.000 0.822 207 A HN 0.118 nan 8.150 nan 0.000 0.443 208 V N -1.256 118.392 119.914 -0.443 0.000 2.379 208 V HA 0.159 4.279 4.120 0.001 0.000 0.245 208 V C 2.153 178.126 176.094 -0.202 0.000 1.044 208 V CA 1.851 63.923 62.300 -0.379 0.000 1.036 208 V CB -0.897 30.629 31.823 -0.494 0.000 0.664 208 V HN 1.162 nan 8.190 nan 0.000 0.453 209 G N 0.095 108.805 108.800 -0.149 0.000 2.201 209 G HA2 -0.162 3.799 3.960 0.001 0.000 0.212 209 G HA3 -0.162 3.799 3.960 0.001 0.000 0.212 209 G C 0.254 175.146 174.900 -0.014 0.000 0.994 209 G CA 0.626 45.683 45.100 -0.072 0.000 0.644 209 G HN 1.376 nan 8.290 nan 0.000 0.508 210 S N -1.251 114.447 115.700 -0.002 0.000 2.656 210 S HA 0.523 4.994 4.470 0.001 0.000 0.265 210 S C -0.998 173.630 174.600 0.047 0.000 1.110 210 S CA -0.410 57.819 58.200 0.049 0.000 0.821 210 S CB 1.160 64.425 63.200 0.108 0.000 1.099 210 S HN 0.440 nan 8.310 nan 0.000 0.471 211 E N 1.536 121.773 120.200 0.062 0.000 2.392 211 E HA 0.228 4.578 4.350 0.001 0.000 0.264 211 E C -0.126 176.412 176.600 -0.104 0.000 1.024 211 E CA -0.168 56.261 56.400 0.048 0.000 0.903 211 E CB 0.216 29.956 29.700 0.067 0.000 0.963 211 E HN 0.601 nan 8.360 nan 0.000 0.432 212 N N 2.433 121.019 118.700 -0.189 0.000 2.598 212 N HA -0.011 4.729 4.740 0.001 0.000 0.309 212 N C -1.256 174.026 175.510 -0.380 0.000 1.645 212 N CA -0.576 51.976 53.050 -0.829 0.000 0.936 212 N CB -0.002 38.206 38.487 -0.465 0.000 1.323 212 N HN 0.314 nan 8.380 nan 0.000 0.497 213 N N -0.052 118.605 118.700 -0.072 0.000 2.362 213 N HA 0.208 4.949 4.740 0.001 0.000 0.298 213 N C -0.624 175.052 175.510 0.277 0.000 1.048 213 N CA -0.539 52.608 53.050 0.162 0.000 0.858 213 N CB 2.145 40.703 38.487 0.117 0.000 1.218 213 N HN 0.193 nan 8.380 nan 0.000 0.488 214 R N 1.797 122.475 120.500 0.296 0.000 2.441 214 R HA 0.332 4.673 4.340 0.001 0.000 0.284 214 R C -2.181 174.146 176.300 0.045 0.000 1.070 214 R CA -1.256 54.948 56.100 0.174 0.000 1.047 214 R CB 0.598 31.011 30.300 0.188 0.000 1.016 214 R HN 0.471 nan 8.270 nan 0.000 0.477 215 P HA -0.043 nan 4.420 nan 0.000 0.269 215 P C -0.194 177.076 177.300 -0.050 0.000 1.215 215 P CA -0.223 62.855 63.100 -0.037 0.000 0.780 215 P CB 0.633 32.294 31.700 -0.064 0.000 0.898 216 V N 0.100 119.984 119.914 -0.051 0.000 2.872 216 V HA 0.086 4.206 4.120 0.001 0.000 0.307 216 V C 0.204 176.249 176.094 -0.081 0.000 1.072 216 V CA 0.004 62.259 62.300 -0.075 0.000 1.148 216 V CB -0.369 31.405 31.823 -0.081 0.000 0.954 216 V HN 0.420 nan 8.190 nan 0.000 0.490 217 Q N 3.448 123.189 119.800 -0.098 0.000 2.301 217 Q HA 0.552 4.893 4.340 0.001 0.000 0.267 217 Q C -2.550 173.392 176.000 -0.097 0.000 1.035 217 Q CA -1.994 53.758 55.803 -0.085 0.000 0.856 217 Q CB 1.706 30.400 28.738 -0.073 0.000 1.337 217 Q HN 0.734 nan 8.270 nan 0.000 0.450 218 P HA 0.116 nan 4.420 nan 0.000 0.271 218 P C 0.471 177.722 177.300 -0.081 0.000 1.216 218 P CA -0.074 62.982 63.100 -0.074 0.000 0.776 218 P CB 1.013 32.682 31.700 -0.051 0.000 0.881 219 L N 1.281 122.447 121.223 -0.095 0.000 2.141 219 L HA -0.176 4.165 4.340 0.001 0.000 0.209 219 L C 1.345 178.186 176.870 -0.048 0.000 1.094 219 L CA 0.984 55.768 54.840 -0.094 0.000 0.763 219 L CB -0.550 41.441 42.059 -0.113 0.000 0.908 219 L HN 0.523 nan 8.230 nan 0.000 0.437 220 N N -0.808 117.869 118.700 -0.039 0.000 1.293 220 N HA -0.340 4.401 4.740 0.001 0.000 0.140 220 N C 1.044 176.547 175.510 -0.013 0.000 0.753 220 N CA 1.961 54.998 53.050 -0.021 0.000 0.979 220 N CB -1.186 37.294 38.487 -0.012 0.000 1.228 220 N HN 0.276 nan 8.380 nan 0.000 0.509 221 A N 1.611 124.431 122.820 -0.001 0.000 2.208 221 A HA 0.073 4.393 4.320 0.001 0.000 0.209 221 A C 0.939 178.531 177.584 0.013 0.000 1.161 221 A CA 0.612 52.654 52.037 0.007 0.000 0.782 221 A CB -0.142 18.866 19.000 0.014 0.000 0.816 221 A HN 0.410 nan 8.150 nan 0.000 0.477 222 R N -0.398 120.110 120.500 0.013 0.000 2.582 222 R HA 0.410 4.751 4.340 0.001 0.000 0.271 222 R C -0.389 175.919 176.300 0.013 0.000 1.078 222 R CA 0.107 56.225 56.100 0.029 0.000 1.127 222 R CB 1.021 31.347 30.300 0.043 0.000 1.038 222 R HN 0.237 nan 8.270 nan 0.000 0.500 223 V N -1.161 118.776 119.914 0.039 0.000 2.823 223 V HA 0.569 4.690 4.120 0.001 0.000 0.312 223 V C -0.337 175.798 176.094 0.068 0.000 1.072 223 V CA -1.006 61.313 62.300 0.031 0.000 0.937 223 V CB 2.088 33.932 31.823 0.035 0.000 1.013 223 V HN 0.384 nan 8.190 nan 0.000 0.430 224 V N 5.186 125.129 119.914 0.047 0.000 2.394 224 V HA 0.483 4.604 4.120 0.001 0.000 0.282 224 V C 0.164 176.341 176.094 0.138 0.000 1.031 224 V CA -0.297 62.071 62.300 0.113 0.000 0.881 224 V CB 1.175 33.005 31.823 0.011 0.000 0.982 224 V HN 0.778 nan 8.190 nan 0.000 0.451 225 I N 4.364 125.039 120.570 0.175 0.000 2.396 225 I HA 0.506 4.676 4.170 0.001 0.000 0.292 225 I C 0.280 176.463 176.117 0.110 0.000 0.999 225 I CA -0.046 61.321 61.300 0.111 0.000 1.310 225 I CB 1.388 39.432 38.000 0.074 0.000 1.404 225 I HN 0.726 nan 8.210 nan 0.000 0.496 226 E N 0.000 120.223 120.200 0.038 0.000 2.725 226 E HA 0.000 4.351 4.350 0.001 0.000 0.291 226 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 226 E CB 0.000 29.736 29.700 0.061 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440