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 3i78_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTRAAQG EFPFMVRLIN EENEGFcGGA LYAQDIVLTA AHcVNNTSIT DATA SEQUENCE ATGGVVDLXQ SSXSAVKVRS TKVLQAPGFT KETYGKDWAL IKLAQPINXX DATA SEQUENCE XXQPTLKIAT XXTTAYNQGT FTVAGWGANR EXGGSQQRYL LKANVPFVSD DATA SEQUENCE AAcRSSSSFI LANEMIcAGT KQEDTcQGDS GGPMFRKDAD EWVQVGIVSW DATA SEQUENCE GEXGcARGKY GVYTEVSTFA SAIASAARTL 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.102 176.094 0.013 0.000 1.182 16 V CA 0.000 62.307 62.300 0.011 0.000 1.235 16 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 17 V N 3.708 123.631 119.914 0.016 0.000 2.485 17 V HA 0.475 4.595 4.120 0.001 0.000 0.287 17 V C 1.434 177.535 176.094 0.011 0.000 1.022 17 V CA 1.276 63.584 62.300 0.014 0.000 1.067 17 V CB 0.755 32.586 31.823 0.013 0.000 0.967 17 V HN 1.661 nan 8.190 nan 0.000 0.479 18 G N 3.910 112.717 108.800 0.011 0.000 2.350 18 G HA2 -0.092 3.868 3.960 0.001 0.000 0.298 18 G HA3 -0.092 3.868 3.960 0.001 0.000 0.298 18 G C 0.354 175.259 174.900 0.008 0.000 1.037 18 G CA 0.085 45.191 45.100 0.010 0.000 1.074 18 G HN 1.340 nan 8.290 nan 0.000 0.511 19 G N -0.981 107.823 108.800 0.006 0.000 2.537 19 G HA2 0.963 4.924 3.960 0.001 0.000 0.323 19 G HA3 0.963 4.924 3.960 0.001 0.000 0.323 19 G C 0.232 175.136 174.900 0.007 0.000 1.207 19 G CA 0.490 45.592 45.100 0.003 0.000 0.976 19 G HN 1.287 nan 8.290 nan 0.000 0.487 20 T N -1.824 112.737 114.554 0.012 0.000 2.922 20 T HA 0.573 4.923 4.350 0.001 0.000 0.281 20 T C 0.029 174.736 174.700 0.013 0.000 1.005 20 T CA -0.862 61.245 62.100 0.012 0.000 0.982 20 T CB 1.392 70.272 68.868 0.020 0.000 1.158 20 T HN 0.332 nan 8.240 nan 0.000 0.566 21 R N 0.907 121.409 120.500 0.004 0.000 2.298 21 R HA 0.519 4.859 4.340 0.001 0.000 0.310 21 R C 0.316 176.632 176.300 0.026 0.000 1.068 21 R CA -0.329 55.771 56.100 0.001 0.000 0.957 21 R CB 0.810 31.084 30.300 -0.044 0.000 1.003 21 R HN 0.893 nan 8.270 nan 0.000 0.454 22 A N 2.693 125.539 122.820 0.043 0.000 2.520 22 A HA 0.318 4.638 4.320 0.001 0.000 0.245 22 A C 0.399 177.988 177.584 0.009 0.000 1.072 22 A CA -0.016 52.064 52.037 0.072 0.000 0.761 22 A CB 0.235 19.294 19.000 0.098 0.000 1.004 22 A HN 0.813 nan 8.150 nan 0.000 0.499 23 A N 2.335 125.130 122.820 -0.041 0.000 2.407 23 A HA 0.457 4.778 4.320 0.001 0.000 0.248 23 A C 0.629 178.182 177.584 -0.052 0.000 1.082 23 A CA -0.252 51.755 52.037 -0.051 0.000 0.785 23 A CB 0.043 18.998 19.000 -0.074 0.000 1.020 23 A HN 1.023 nan 8.150 nan 0.000 0.489 24 Q N 0.998 120.790 119.800 -0.013 0.000 2.269 24 Q HA 0.356 4.696 4.340 0.001 0.000 0.300 24 Q C 1.135 177.114 176.000 -0.035 0.000 1.070 24 Q CA 1.778 57.584 55.803 0.004 0.000 0.957 24 Q CB -0.131 28.623 28.738 0.028 0.000 1.131 24 Q HN 2.021 nan 8.270 nan 0.000 0.377 25 G N 3.385 112.159 108.800 -0.044 0.000 2.205 25 G HA2 -0.383 3.577 3.960 0.001 0.000 0.261 25 G HA3 -0.383 3.577 3.960 0.001 0.000 0.261 25 G C 0.760 175.579 174.900 -0.135 0.000 0.980 25 G CA 0.560 45.622 45.100 -0.064 0.000 0.632 25 G HN 0.699 nan 8.290 nan 0.000 0.533 26 E N -0.284 119.774 120.200 -0.237 0.000 2.000 26 E HA 0.023 4.374 4.350 0.001 0.000 0.199 26 E C 0.400 176.634 176.600 -0.610 0.000 1.011 26 E CA 0.945 57.056 56.400 -0.481 0.000 0.836 26 E CB -0.086 29.178 29.700 -0.727 0.000 0.778 26 E HN 0.515 nan 8.360 nan 0.000 0.462 27 F N 0.949 120.722 119.950 -0.295 0.000 2.329 27 F HA 0.296 4.824 4.527 0.001 0.000 0.362 27 F C -1.872 173.360 175.800 -0.947 0.000 1.113 27 F CA -2.177 55.348 58.000 -0.791 0.000 1.212 27 F CB 1.366 39.777 39.000 -0.980 0.000 1.509 27 F HN 0.100 nan 8.300 nan 0.000 0.546 28 P HA 0.024 nan 4.420 nan 0.000 0.257 28 P C 0.729 177.937 177.300 -0.153 0.000 1.281 28 P CA 0.216 63.181 63.100 -0.225 0.000 0.826 28 P CB -0.361 31.305 31.700 -0.057 0.000 1.237 29 F N -3.096 116.872 119.950 0.030 0.000 2.797 29 F HA 0.345 4.872 4.527 0.001 0.000 0.302 29 F C 0.845 176.676 175.800 0.052 0.000 1.130 29 F CA -0.650 57.361 58.000 0.018 0.000 1.387 29 F CB -1.023 37.954 39.000 -0.039 0.000 1.107 29 F HN -0.278 nan 8.300 nan 0.000 0.577 30 M N 2.044 121.531 119.600 -0.188 0.000 2.239 30 M HA 0.225 4.705 4.480 0.001 0.000 0.348 30 M C -0.359 176.078 176.300 0.228 0.000 1.239 30 M CA -0.183 55.150 55.300 0.055 0.000 1.114 30 M CB 1.048 33.642 32.600 -0.009 0.000 1.641 30 M HN -0.056 nan 8.290 nan 0.000 0.453 31 V N 4.014 124.100 119.914 0.286 0.000 2.735 31 V HA 0.542 4.662 4.120 0.001 0.000 0.310 31 V C -0.342 175.848 176.094 0.161 0.000 1.061 31 V CA -0.959 61.447 62.300 0.176 0.000 0.913 31 V CB 2.437 34.319 31.823 0.098 0.000 1.005 31 V HN 0.794 nan 8.190 nan 0.000 0.428 32 R N 4.398 124.762 120.500 -0.227 0.000 2.295 32 R HA 0.617 4.958 4.340 0.001 0.000 0.324 32 R C -1.549 174.608 176.300 -0.239 0.000 0.968 32 R CA -0.267 55.591 56.100 -0.404 0.000 0.837 32 R CB 0.635 30.228 30.300 -1.178 0.000 1.133 32 R HN 0.692 nan 8.270 nan 0.000 0.450 33 L N 6.226 127.364 121.223 -0.141 0.000 2.307 33 L HA 0.577 4.918 4.340 0.001 0.000 0.284 33 L C -0.391 176.320 176.870 -0.266 0.000 1.023 33 L CA -0.840 53.906 54.840 -0.157 0.000 0.810 33 L CB 1.494 43.497 42.059 -0.095 0.000 1.231 33 L HN 0.616 nan 8.230 nan 0.000 0.423 34 I N 3.202 123.567 120.570 -0.341 0.000 2.500 34 I HA 0.217 4.388 4.170 0.001 0.000 0.286 34 I C -0.499 175.390 176.117 -0.380 0.000 1.063 34 I CA -0.489 60.472 61.300 -0.566 0.000 1.062 34 I CB 1.971 39.561 38.000 -0.683 0.000 1.223 34 I HN 0.474 nan 8.210 nan 0.000 0.435 35 N N 5.910 124.408 118.700 -0.337 0.000 2.949 35 N HA 0.133 4.873 4.740 0.001 0.000 0.243 35 N C 0.520 175.934 175.510 -0.159 0.000 1.113 35 N CA -0.239 52.693 53.050 -0.198 0.000 0.980 35 N CB 0.479 38.881 38.487 -0.142 0.000 1.256 35 N HN 0.520 nan 8.380 nan 0.000 0.508 36 E N 0.581 120.690 120.200 -0.151 0.000 2.494 36 E HA -0.197 4.153 4.350 0.001 0.000 0.209 36 E C 0.544 177.107 176.600 -0.062 0.000 1.185 36 E CA 0.489 56.830 56.400 -0.098 0.000 0.940 36 E CB 0.325 29.973 29.700 -0.087 0.000 0.902 36 E HN 0.672 nan 8.360 nan 0.000 0.577 37 E N 1.056 121.219 120.200 -0.061 0.000 2.279 37 E HA -0.055 4.295 4.350 0.001 0.000 0.199 37 E C 1.414 177.999 176.600 -0.025 0.000 0.893 37 E CA 0.548 56.924 56.400 -0.040 0.000 0.978 37 E CB 0.334 30.007 29.700 -0.044 0.000 0.964 37 E HN 0.199 nan 8.360 nan 0.000 0.486 38 N N 0.653 119.337 118.700 -0.027 0.000 2.280 38 N HA -0.002 4.738 4.740 0.001 0.000 0.192 38 N C -0.638 174.883 175.510 0.018 0.000 1.109 38 N CA 0.412 53.460 53.050 -0.003 0.000 0.855 38 N CB 0.499 38.984 38.487 -0.003 0.000 0.974 38 N HN 0.203 nan 8.380 nan 0.000 0.482 39 E N -0.908 119.296 120.200 0.006 0.000 2.372 39 E HA -0.095 4.256 4.350 0.001 0.000 0.254 39 E C -0.678 175.999 176.600 0.128 0.000 1.102 39 E CA 0.622 57.056 56.400 0.058 0.000 0.740 39 E CB -1.507 28.241 29.700 0.080 0.000 1.292 39 E HN 0.625 nan 8.360 nan 0.000 0.394 40 G N 0.376 109.191 108.800 0.026 0.000 2.617 40 G HA2 0.634 4.594 3.960 0.001 0.000 0.306 40 G HA3 0.634 4.594 3.960 0.001 0.000 0.306 40 G C -0.870 174.018 174.900 -0.020 0.000 1.360 40 G CA -0.693 44.470 45.100 0.105 0.000 0.983 40 G HN 0.065 nan 8.290 nan 0.000 0.496 41 F N 1.440 121.387 119.950 -0.006 0.000 2.382 41 F HA 0.448 4.976 4.527 0.000 0.000 0.361 41 F C 0.557 176.364 175.800 0.012 0.000 1.109 41 F CA -0.686 57.310 58.000 -0.007 0.000 1.031 41 F CB 1.509 40.512 39.000 0.004 0.000 1.234 41 F HN 0.375 nan 8.300 nan 0.000 0.445 42 c N 1.216 119.877 118.600 0.102 0.000 2.871 42 c HA 0.907 5.477 4.570 0.001 0.000 0.351 42 c C 0.847 175.014 174.090 0.129 0.000 1.338 42 c CA -0.694 55.687 56.329 0.086 0.000 1.686 42 c CB 1.597 44.094 42.510 -0.021 0.000 2.135 42 c HN 0.937 nan 8.230 nan 0.000 0.476 43 G N -0.820 108.070 108.800 0.149 0.000 2.521 43 G HA2 0.744 4.704 3.960 0.001 0.000 0.323 43 G HA3 0.744 4.704 3.960 0.001 0.000 0.323 43 G C -0.568 174.416 174.900 0.141 0.000 1.211 43 G CA 0.040 45.270 45.100 0.216 0.000 0.979 43 G HN 1.295 nan 8.290 nan 0.000 0.490 44 G N -2.086 106.822 108.800 0.181 0.000 2.576 44 G HA2 0.727 4.687 3.960 0.001 0.000 0.290 44 G HA3 0.727 4.687 3.960 0.001 0.000 0.290 44 G C -1.442 173.574 174.900 0.193 0.000 1.442 44 G CA 0.205 45.390 45.100 0.141 0.000 0.792 44 G HN 1.462 nan 8.290 nan 0.000 0.491 45 A N -0.108 122.820 122.820 0.181 0.000 2.386 45 A HA 0.764 5.085 4.320 0.001 0.000 0.311 45 A C -0.417 177.279 177.584 0.187 0.000 1.068 45 A CA -0.670 51.506 52.037 0.231 0.000 0.743 45 A CB 1.253 20.385 19.000 0.220 0.000 1.258 45 A HN 0.855 nan 8.150 nan 0.000 0.429 46 L N 3.100 124.443 121.223 0.199 0.000 2.536 46 L HA 0.061 4.402 4.340 0.001 0.000 0.282 46 L C 0.993 177.952 176.870 0.150 0.000 1.147 46 L CA 0.084 55.018 54.840 0.157 0.000 0.936 46 L CB -0.419 41.722 42.059 0.136 0.000 1.279 46 L HN 0.972 nan 8.230 nan 0.000 0.461 47 Y N 3.901 124.219 120.300 0.030 0.000 2.133 47 Y HA 0.011 4.561 4.550 0.001 0.000 0.287 47 Y C 1.330 177.233 175.900 0.005 0.000 1.134 47 Y CA 1.080 59.182 58.100 0.003 0.000 1.133 47 Y CB 0.389 38.851 38.460 0.003 0.000 0.987 47 Y HN 0.564 nan 8.280 nan 0.000 0.502 48 A N -0.091 122.721 122.820 -0.013 0.000 2.313 48 A HA 0.273 4.593 4.320 0.001 0.000 0.323 48 A C 0.668 178.263 177.584 0.018 0.000 1.133 48 A CA -0.504 51.494 52.037 -0.065 0.000 0.847 48 A CB 1.027 20.003 19.000 -0.040 0.000 1.308 48 A HN 0.461 nan 8.150 nan 0.000 0.475 49 Q N -0.223 119.580 119.800 0.005 0.000 2.368 49 Q HA -0.173 4.167 4.340 0.001 0.000 0.210 49 Q C -0.016 176.003 176.000 0.031 0.000 0.982 49 Q CA 1.686 57.504 55.803 0.024 0.000 0.884 49 Q CB 0.006 28.752 28.738 0.013 0.000 0.933 49 Q HN 0.834 nan 8.270 nan 0.000 0.460 50 D N -1.290 119.130 120.400 0.034 0.000 2.540 50 D HA 0.139 4.780 4.640 0.001 0.000 0.229 50 D C -0.104 176.229 176.300 0.054 0.000 1.250 50 D CA -0.158 53.864 54.000 0.036 0.000 0.817 50 D CB 0.104 40.919 40.800 0.024 0.000 1.060 50 D HN 0.064 nan 8.370 nan 0.000 0.508 51 I N 0.826 121.446 120.570 0.084 0.000 2.436 51 I HA 0.355 4.526 4.170 0.001 0.000 0.289 51 I C -0.659 175.544 176.117 0.142 0.000 1.010 51 I CA -1.295 60.077 61.300 0.121 0.000 1.098 51 I CB 2.542 40.656 38.000 0.190 0.000 1.266 51 I HN -0.281 nan 8.210 nan 0.000 0.434 52 V N 6.325 126.301 119.914 0.105 0.000 2.435 52 V HA 0.357 4.477 4.120 0.001 0.000 0.290 52 V C -0.157 175.990 176.094 0.089 0.000 1.030 52 V CA -0.748 61.613 62.300 0.102 0.000 0.881 52 V CB 1.781 33.642 31.823 0.064 0.000 0.983 52 V HN 0.399 nan 8.190 nan 0.000 0.445 53 L N 4.501 125.785 121.223 0.103 0.000 2.326 53 L HA 0.776 5.117 4.340 0.001 0.000 0.278 53 L C 0.186 177.091 176.870 0.058 0.000 1.092 53 L CA 1.304 56.180 54.840 0.059 0.000 0.810 53 L CB 1.338 43.422 42.059 0.041 0.000 1.153 53 L HN 0.964 nan 8.230 nan 0.000 0.439 54 T N 2.628 117.202 114.554 0.034 0.000 2.653 54 T HA 0.729 5.080 4.350 0.001 0.000 0.306 54 T C -1.438 173.227 174.700 -0.059 0.000 1.426 54 T CA -0.026 62.071 62.100 -0.006 0.000 1.008 54 T CB 0.770 69.614 68.868 -0.040 0.000 1.692 54 T HN 0.826 nan 8.240 nan 0.000 0.483 55 A N 0.584 123.308 122.820 -0.159 0.000 2.354 55 A HA 0.712 5.033 4.320 0.001 0.000 0.269 55 A C 1.540 178.852 177.584 -0.452 0.000 1.109 55 A CA 0.400 52.267 52.037 -0.283 0.000 0.800 55 A CB 0.192 18.928 19.000 -0.440 0.000 1.045 55 A HN 1.217 nan 8.150 nan 0.000 0.489 56 A N 1.315 123.785 122.820 -0.583 0.000 1.908 56 A HA -0.177 4.143 4.320 0.001 0.000 0.218 56 A C 1.743 178.756 177.584 -0.953 0.000 1.181 56 A CA 1.829 53.326 52.037 -0.901 0.000 0.627 56 A CB -0.958 17.201 19.000 -1.400 0.000 0.818 56 A HN 1.095 nan 8.150 nan 0.000 0.445 57 H N -2.346 116.149 119.070 -0.958 0.000 2.556 57 H HA 0.066 4.623 4.556 0.001 0.000 0.268 57 H C 1.280 176.432 175.328 -0.292 0.000 0.996 57 H CA 0.972 56.647 56.048 -0.622 0.000 1.157 57 H CB -0.699 28.574 29.762 -0.815 0.000 1.355 57 H HN 0.386 nan 8.280 nan 0.000 0.597 58 c N 1.520 119.727 118.600 -0.655 0.000 2.626 58 c HA 0.224 4.794 4.570 0.001 0.000 0.266 58 c C 1.542 175.496 174.090 -0.228 0.000 1.317 58 c CA 0.242 56.326 56.329 -0.408 0.000 1.716 58 c CB -0.993 41.281 42.510 -0.394 0.000 1.819 58 c HN 0.606 nan 8.230 nan 0.000 0.578 59 V N -2.979 116.797 119.914 -0.230 0.000 3.247 59 V HA 0.497 4.618 4.120 0.001 0.000 0.310 59 V C -0.763 175.258 176.094 -0.121 0.000 1.409 59 V CA -1.057 61.148 62.300 -0.160 0.000 1.013 59 V CB -0.032 31.685 31.823 -0.175 0.000 1.118 59 V HN 0.084 nan 8.190 nan 0.000 0.480 60 N N 3.056 121.744 118.700 -0.019 0.000 2.151 60 N HA -0.013 4.728 4.740 0.001 0.000 0.265 60 N C -0.712 174.784 175.510 -0.024 0.000 1.254 60 N CA 1.100 54.139 53.050 -0.018 0.000 0.823 60 N CB -0.435 38.044 38.487 -0.013 0.000 1.061 60 N HN 0.789 nan 8.380 nan 0.000 0.472 61 N N 0.258 118.942 118.700 -0.026 0.000 2.578 61 N HA 0.066 4.807 4.740 0.001 0.000 0.282 61 N C -0.080 175.410 175.510 -0.033 0.000 1.119 61 N CA -0.463 52.567 53.050 -0.032 0.000 0.948 61 N CB 0.852 39.314 38.487 -0.041 0.000 1.546 61 N HN 0.455 nan 8.380 nan 0.000 0.525 62 T N -0.996 113.539 114.554 -0.032 0.000 3.107 62 T HA 0.044 4.394 4.350 0.001 0.000 0.249 62 T C 1.400 176.075 174.700 -0.041 0.000 1.096 62 T CA 0.597 62.678 62.100 -0.032 0.000 1.012 62 T CB 0.146 68.999 68.868 -0.026 0.000 0.977 62 T HN 0.274 nan 8.240 nan 0.000 0.527 63 S N 0.616 116.288 115.700 -0.048 0.000 2.425 63 S HA 0.265 4.735 4.470 0.001 0.000 0.225 63 S C 0.770 175.323 174.600 -0.077 0.000 1.024 63 S CA -0.402 57.764 58.200 -0.058 0.000 0.951 63 S CB -0.427 62.739 63.200 -0.056 0.000 0.796 63 S HN 0.578 nan 8.310 nan 0.000 0.498 64 I N 2.116 122.638 120.570 -0.081 0.000 2.472 64 I HA 0.266 4.437 4.170 0.001 0.000 0.290 64 I C -0.564 175.492 176.117 -0.102 0.000 1.016 64 I CA -0.273 60.965 61.300 -0.103 0.000 1.348 64 I CB 1.575 39.517 38.000 -0.097 0.000 1.417 64 I HN 0.035 nan 8.210 nan 0.000 0.521 65 T N 5.069 119.544 114.554 -0.131 0.000 2.912 65 T HA 0.498 4.848 4.350 0.001 0.000 0.326 65 T C -0.017 174.601 174.700 -0.137 0.000 1.080 65 T CA -0.493 61.533 62.100 -0.125 0.000 1.000 65 T CB 1.145 69.930 68.868 -0.139 0.000 1.008 65 T HN 0.699 nan 8.240 nan 0.000 0.473 66 A N 3.418 126.176 122.820 -0.103 0.000 2.320 66 A HA 0.649 4.969 4.320 0.001 0.000 0.287 66 A C 0.517 178.038 177.584 -0.104 0.000 1.181 66 A CA -0.498 51.481 52.037 -0.097 0.000 0.831 66 A CB 0.142 19.111 19.000 -0.052 0.000 1.102 66 A HN 0.667 nan 8.150 nan 0.000 0.513 67 T N 1.578 116.044 114.554 -0.148 0.000 2.859 67 T HA 0.726 5.076 4.350 0.001 0.000 0.281 67 T C 0.449 175.078 174.700 -0.118 0.000 1.005 67 T CA 0.087 62.097 62.100 -0.150 0.000 1.025 67 T CB 1.844 70.573 68.868 -0.231 0.000 0.977 67 T HN 1.084 nan 8.240 nan 0.000 0.458 68 G N -0.688 108.078 108.800 -0.056 0.000 2.866 68 G HA2 0.599 4.559 3.960 0.001 0.000 0.289 68 G HA3 0.599 4.559 3.960 0.001 0.000 0.289 68 G C 0.682 175.597 174.900 0.025 0.000 1.396 68 G CA -0.074 45.030 45.100 0.005 0.000 0.848 68 G HN 1.206 nan 8.290 nan 0.000 0.515 69 G N -2.023 106.808 108.800 0.051 0.000 2.435 69 G HA2 -0.086 3.875 3.960 0.001 0.000 0.245 69 G HA3 -0.086 3.875 3.960 0.001 0.000 0.245 69 G C 0.740 175.678 174.900 0.064 0.000 1.073 69 G CA 1.405 46.531 45.100 0.044 0.000 0.638 69 G HN 2.116 nan 8.290 nan 0.000 0.521 70 V N -0.427 119.539 119.914 0.087 0.000 2.732 70 V HA 0.806 4.926 4.120 0.001 0.000 0.310 70 V C 1.600 177.843 176.094 0.248 0.000 1.053 70 V CA 0.013 62.387 62.300 0.122 0.000 0.957 70 V CB 1.545 33.416 31.823 0.081 0.000 1.018 70 V HN 1.250 nan 8.190 nan 0.000 0.452 71 V N -1.301 118.769 119.914 0.260 0.000 3.354 71 V HA 0.263 4.384 4.120 0.001 0.000 0.258 71 V C 0.632 177.013 176.094 0.479 0.000 1.159 71 V CA 1.182 63.705 62.300 0.371 0.000 1.125 71 V CB -0.373 31.570 31.823 0.199 0.000 0.774 71 V HN 0.976 nan 8.190 nan 0.000 0.464 72 D N 1.151 121.733 120.400 0.303 0.000 2.412 72 D HA 0.363 5.004 4.640 0.001 0.000 0.224 72 D C 0.200 176.496 176.300 -0.006 0.000 1.093 72 D CA -0.449 53.621 54.000 0.117 0.000 0.850 72 D CB 0.623 41.523 40.800 0.167 0.000 1.046 72 D HN 0.267 nan 8.370 nan 0.000 0.507 76 S N 3.221 118.914 115.700 -0.012 0.000 3.566 76 S HA -0.100 4.370 4.470 0.001 0.000 0.426 76 S C 0.658 175.258 174.600 -0.000 0.000 1.154 76 S CA 0.611 58.819 58.200 0.012 0.000 0.946 76 S CB 0.023 63.244 63.200 0.034 0.000 0.666 76 S HN 0.407 nan 8.310 nan 0.000 0.494 80 A N 2.175 124.990 122.820 -0.008 0.000 2.639 80 A HA 0.375 4.695 4.320 0.001 0.000 0.229 80 A C 0.287 177.857 177.584 -0.023 0.000 1.062 80 A CA 0.607 52.631 52.037 -0.022 0.000 0.761 80 A CB -0.040 18.930 19.000 -0.050 0.000 0.988 80 A HN 0.825 nan 8.150 nan 0.000 0.510 81 V N 2.606 122.505 119.914 -0.025 0.000 2.334 81 V HA 0.335 4.455 4.120 0.001 0.000 0.281 81 V C -0.010 176.059 176.094 -0.041 0.000 1.016 81 V CA -0.600 61.685 62.300 -0.025 0.000 0.832 81 V CB 0.891 32.707 31.823 -0.012 0.000 0.999 81 V HN 0.803 nan 8.190 nan 0.000 0.439 82 K N 3.555 123.928 120.400 -0.046 0.000 2.248 82 K HA 0.692 5.012 4.320 0.001 0.000 0.281 82 K C -0.835 175.738 176.600 -0.045 0.000 1.054 82 K CA -0.146 56.106 56.287 -0.058 0.000 0.903 82 K CB 1.696 34.158 32.500 -0.063 0.000 1.077 82 K HN 0.533 nan 8.250 nan 0.000 0.474 83 V N 4.208 124.094 119.914 -0.047 0.000 2.638 83 V HA 0.413 4.533 4.120 0.001 0.000 0.306 83 V C -0.364 175.705 176.094 -0.042 0.000 1.052 83 V CA -1.094 61.185 62.300 -0.036 0.000 0.885 83 V CB 1.772 33.582 31.823 -0.023 0.000 0.999 83 V HN 0.696 nan 8.190 nan 0.000 0.424 84 R N 2.231 122.708 120.500 -0.038 0.000 2.441 84 R HA 0.463 4.803 4.340 0.001 0.000 0.284 84 R C 0.443 176.722 176.300 -0.035 0.000 1.070 84 R CA -0.326 55.749 56.100 -0.042 0.000 1.047 84 R CB 0.925 31.202 30.300 -0.039 0.000 1.016 84 R HN 0.818 nan 8.270 nan 0.000 0.477 85 S N 0.549 116.224 115.700 -0.041 0.000 2.576 85 S HA -0.002 4.469 4.470 0.001 0.000 0.272 85 S C 1.168 175.753 174.600 -0.026 0.000 1.352 85 S CA 0.016 58.197 58.200 -0.033 0.000 1.021 85 S CB 1.178 64.353 63.200 -0.043 0.000 0.887 85 S HN 0.801 nan 8.310 nan 0.000 0.542 86 T N -2.148 112.395 114.554 -0.018 0.000 3.125 86 T HA 0.294 4.645 4.350 0.001 0.000 0.252 86 T C 0.121 174.812 174.700 -0.014 0.000 0.981 86 T CA -0.087 62.005 62.100 -0.014 0.000 1.069 86 T CB -0.239 68.625 68.868 -0.006 0.000 1.091 86 T HN 0.902 nan 8.240 nan 0.000 0.460 87 K N 0.397 120.790 120.400 -0.011 0.000 2.532 87 K HA 0.746 5.066 4.320 0.001 0.000 0.265 87 K C -2.027 174.562 176.600 -0.018 0.000 0.948 87 K CA -0.992 55.286 56.287 -0.014 0.000 0.842 87 K CB 2.637 35.133 32.500 -0.006 0.000 1.392 87 K HN 0.014 nan 8.250 nan 0.000 0.436 88 V N 2.547 122.443 119.914 -0.030 0.000 2.540 88 V HA 0.388 4.508 4.120 0.001 0.000 0.302 88 V C -0.907 175.155 176.094 -0.054 0.000 1.035 88 V CA -0.857 61.415 62.300 -0.047 0.000 0.873 88 V CB 1.593 33.376 31.823 -0.067 0.000 0.992 88 V HN 0.665 nan 8.190 nan 0.000 0.428 89 L N 4.701 125.889 121.223 -0.057 0.000 2.324 89 L HA 0.495 4.836 4.340 0.001 0.000 0.274 89 L C 0.006 176.750 176.870 -0.210 0.000 1.012 89 L CA -0.119 54.671 54.840 -0.084 0.000 0.859 89 L CB 1.354 43.409 42.059 -0.006 0.000 1.224 89 L HN 0.707 nan 8.230 nan 0.000 0.429 90 Q N 3.879 123.516 119.800 -0.271 0.000 2.322 90 Q HA 0.451 4.792 4.340 0.001 0.000 0.256 90 Q C 0.135 175.776 176.000 -0.598 0.000 0.960 90 Q CA -0.658 54.883 55.803 -0.437 0.000 0.934 90 Q CB 1.503 30.059 28.738 -0.303 0.000 1.200 90 Q HN 0.732 nan 8.270 nan 0.000 0.435 91 A N 6.233 128.335 122.820 -1.197 0.000 2.568 91 A HA 0.004 4.325 4.320 0.001 0.000 0.273 91 A C -2.201 175.110 177.584 -0.453 0.000 0.978 91 A CA -0.514 50.760 52.037 -1.272 0.000 0.946 91 A CB -0.647 17.229 19.000 -1.874 0.000 0.842 91 A HN 0.579 nan 8.150 nan 0.000 0.484 92 P HA 0.415 nan 4.420 nan 0.000 0.276 92 P C 0.965 178.256 177.300 -0.016 0.000 1.230 92 P CA 1.121 64.175 63.100 -0.076 0.000 0.776 92 P CB 1.013 32.702 31.700 -0.019 0.000 0.888 93 G N 1.796 110.598 108.800 0.003 0.000 2.176 93 G HA2 -0.241 3.719 3.960 0.001 0.000 0.232 93 G HA3 -0.241 3.719 3.960 0.001 0.000 0.232 93 G C -0.194 174.730 174.900 0.039 0.000 0.986 93 G CA -0.370 44.748 45.100 0.030 0.000 0.643 93 G HN 0.578 nan 8.290 nan 0.000 0.522 94 F N 3.699 123.574 119.950 -0.125 0.000 2.467 94 F HA 0.587 5.114 4.527 0.001 0.000 0.362 94 F C 0.584 176.340 175.800 -0.072 0.000 1.090 94 F CA 0.151 58.074 58.000 -0.129 0.000 1.202 94 F CB 0.913 39.770 39.000 -0.238 0.000 1.113 94 F HN 0.122 nan 8.300 nan 0.000 0.541 95 T N 4.735 118.822 114.554 -0.778 0.000 2.756 95 T HA 0.204 4.554 4.350 0.001 0.000 0.290 95 T C 0.976 175.088 174.700 -0.979 0.000 0.985 95 T CA -0.892 60.755 62.100 -0.755 0.000 0.955 95 T CB 1.501 70.184 68.868 -0.309 0.000 0.930 95 T HN 0.864 nan 8.240 nan 0.000 0.451 96 K N 2.394 122.250 120.400 -0.907 0.000 2.173 96 K HA -0.238 4.082 4.320 0.001 0.000 0.207 96 K C 1.599 178.142 176.600 -0.095 0.000 1.046 96 K CA 1.805 57.897 56.287 -0.325 0.000 0.929 96 K CB -0.060 32.390 32.500 -0.084 0.000 0.720 96 K HN 0.679 nan 8.250 nan 0.000 0.453 97 E N -0.814 119.283 120.200 -0.171 0.000 2.265 97 E HA -0.139 4.211 4.350 0.001 0.000 0.196 97 E C 1.160 177.680 176.600 -0.133 0.000 0.996 97 E CA 1.639 57.966 56.400 -0.121 0.000 0.832 97 E CB 0.144 29.781 29.700 -0.105 0.000 0.756 97 E HN 0.592 nan 8.360 nan 0.000 0.491 98 T N -4.984 109.493 114.554 -0.128 0.000 3.186 98 T HA 0.060 4.411 4.350 0.001 0.000 0.292 98 T C -0.051 174.617 174.700 -0.054 0.000 0.915 98 T CA -0.569 61.445 62.100 -0.144 0.000 0.902 98 T CB -0.005 68.833 68.868 -0.050 0.000 1.192 98 T HN 0.029 nan 8.240 nan 0.000 0.563 99 Y N 1.307 121.490 120.300 -0.194 0.000 3.978 99 Y HA -0.119 4.431 4.550 0.001 0.000 0.219 99 Y C 1.109 177.152 175.900 0.239 0.000 1.153 99 Y CA 0.145 58.309 58.100 0.108 0.000 1.718 99 Y CB -1.889 36.506 38.460 -0.109 0.000 1.541 99 Y HN 0.607 nan 8.280 nan 0.000 0.640 100 G N 0.344 109.291 108.800 0.244 0.000 2.403 100 G HA2 0.412 4.373 3.960 0.001 0.000 0.259 100 G HA3 0.412 4.373 3.960 0.001 0.000 0.259 100 G C 0.333 175.409 174.900 0.292 0.000 1.244 100 G CA -0.025 45.232 45.100 0.262 0.000 0.849 100 G HN 0.370 nan 8.290 nan 0.000 0.532 101 K N 0.452 121.027 120.400 0.291 0.000 3.161 101 K HA -0.157 4.163 4.320 0.001 0.000 0.270 101 K C -0.331 176.228 176.600 -0.067 0.000 1.115 101 K CA 0.700 57.043 56.287 0.093 0.000 0.789 101 K CB -0.631 32.003 32.500 0.223 0.000 1.256 101 K HN 0.588 nan 8.250 nan 0.000 0.492 102 D N 1.808 122.207 120.400 -0.002 0.000 2.508 102 D HA 0.093 4.733 4.640 0.001 0.000 0.224 102 D C -0.431 175.781 176.300 -0.148 0.000 1.171 102 D CA -0.091 53.842 54.000 -0.112 0.000 1.006 102 D CB 0.122 40.975 40.800 0.089 0.000 1.073 102 D HN 0.356 nan 8.370 nan 0.000 0.513 103 W N 1.962 123.016 121.300 -0.410 0.000 3.296 103 W HA 0.716 5.376 4.660 0.000 0.000 0.314 103 W C -2.003 174.333 176.519 -0.305 0.000 1.238 103 W CA -1.351 55.787 57.345 -0.345 0.000 1.193 103 W CB 0.594 29.829 29.460 -0.375 0.000 1.383 103 W HN 0.222 nan 8.180 nan 0.000 0.545 104 A N 3.073 125.911 122.820 0.030 0.000 2.594 104 A HA 0.735 5.055 4.320 0.001 0.000 0.296 104 A C -2.117 175.512 177.584 0.076 0.000 1.061 104 A CA -0.871 51.098 52.037 -0.114 0.000 0.689 104 A CB 1.607 20.425 19.000 -0.304 0.000 1.280 104 A HN 0.664 nan 8.150 nan 0.000 0.406 105 L N 1.159 122.434 121.223 0.087 0.000 2.334 105 L HA 0.739 5.079 4.340 0.001 0.000 0.270 105 L C -0.611 176.267 176.870 0.014 0.000 1.018 105 L CA -0.622 54.261 54.840 0.070 0.000 0.811 105 L CB 1.779 43.903 42.059 0.107 0.000 1.271 105 L HN 0.643 nan 8.230 nan 0.000 0.443 106 I N 1.466 122.049 120.570 0.021 0.000 2.569 106 I HA 0.285 4.455 4.170 0.001 0.000 0.290 106 I C -0.685 175.446 176.117 0.024 0.000 1.088 106 I CA -0.703 60.598 61.300 0.003 0.000 1.047 106 I CB 2.254 40.244 38.000 -0.016 0.000 1.237 106 I HN 0.399 nan 8.210 nan 0.000 0.421 107 K N 6.354 126.764 120.400 0.018 0.000 2.118 107 K HA 0.654 4.974 4.320 0.001 0.000 0.267 107 K C -1.298 175.309 176.600 0.011 0.000 0.991 107 K CA -0.154 56.148 56.287 0.025 0.000 0.916 107 K CB 0.912 33.426 32.500 0.024 0.000 1.041 107 K HN 0.496 nan 8.250 nan 0.000 0.455 108 L N 2.781 124.013 121.223 0.015 0.000 2.358 108 L HA 0.507 4.847 4.340 0.001 0.000 0.268 108 L C 0.935 177.806 176.870 0.002 0.000 1.032 108 L CA -0.691 54.151 54.840 0.004 0.000 0.805 108 L CB 1.704 43.767 42.059 0.007 0.000 1.253 108 L HN 0.904 nan 8.230 nan 0.000 0.452 109 A N 0.833 123.650 122.820 -0.005 0.000 1.850 109 A HA 0.028 4.348 4.320 0.001 0.000 0.212 109 A C 1.049 178.631 177.584 -0.003 0.000 1.208 109 A CA 0.713 52.747 52.037 -0.005 0.000 0.609 109 A CB -0.163 18.831 19.000 -0.011 0.000 0.860 109 A HN 0.766 nan 8.150 nan 0.000 0.448 110 Q N -0.246 119.552 119.800 -0.004 0.000 2.396 110 Q HA 0.345 4.685 4.340 0.001 0.000 0.221 110 Q C -2.481 173.521 176.000 0.003 0.000 1.025 110 Q CA -1.779 54.023 55.803 -0.001 0.000 0.946 110 Q CB 0.416 29.152 28.738 -0.004 0.000 1.224 110 Q HN 0.240 nan 8.270 nan 0.000 0.539 111 P HA 0.358 nan 4.420 nan 0.000 0.292 111 P C -0.939 176.368 177.300 0.010 0.000 1.300 111 P CA -0.421 62.685 63.100 0.010 0.000 0.900 111 P CB 0.985 32.690 31.700 0.009 0.000 1.139 112 I N 2.239 122.818 120.570 0.016 0.000 2.304 112 I HA 0.249 4.419 4.170 0.001 0.000 0.291 112 I C 0.797 176.927 176.117 0.021 0.000 1.018 112 I CA -0.333 60.978 61.300 0.018 0.000 1.260 112 I CB 0.683 38.698 38.000 0.026 0.000 1.390 112 I HN 0.362 nan 8.210 nan 0.000 0.475 119 P HA 0.251 nan 4.420 nan 0.000 0.290 119 P C -0.611 176.781 177.300 0.153 0.000 1.276 119 P CA -0.019 63.144 63.100 0.105 0.000 0.808 119 P CB 0.903 32.681 31.700 0.129 0.000 0.966 120 T N 0.750 115.357 114.554 0.088 0.000 2.936 120 T HA 0.582 4.932 4.350 0.001 0.000 0.282 120 T C -0.472 174.205 174.700 -0.039 0.000 1.003 120 T CA -0.800 61.339 62.100 0.065 0.000 1.005 120 T CB 0.594 69.454 68.868 -0.013 0.000 1.097 120 T HN 0.145 nan 8.240 nan 0.000 0.532 121 L N 1.624 122.753 121.223 -0.157 0.000 2.272 121 L HA 0.527 4.868 4.340 0.001 0.000 0.289 121 L C 0.240 176.993 176.870 -0.194 0.000 1.032 121 L CA -0.522 54.078 54.840 -0.399 0.000 0.810 121 L CB 0.836 42.405 42.059 -0.816 0.000 1.205 121 L HN 0.860 nan 8.230 nan 0.000 0.422 122 K N 5.315 125.617 120.400 -0.162 0.000 2.295 122 K HA 0.402 4.723 4.320 0.001 0.000 0.270 122 K C -0.578 175.996 176.600 -0.044 0.000 1.011 122 K CA -0.437 55.799 56.287 -0.085 0.000 0.953 122 K CB 0.559 33.011 32.500 -0.080 0.000 0.956 122 K HN 0.748 nan 8.250 nan 0.000 0.477 123 I N 0.345 120.931 120.570 0.027 0.000 2.493 123 I HA 0.473 4.644 4.170 0.001 0.000 0.298 123 I C -0.251 175.886 176.117 0.032 0.000 0.998 123 I CA -1.008 60.315 61.300 0.039 0.000 1.137 123 I CB 1.957 40.006 38.000 0.083 0.000 1.310 123 I HN 0.564 nan 8.210 nan 0.000 0.445 124 A N 4.249 127.087 122.820 0.030 0.000 2.488 124 A HA 0.538 4.859 4.320 0.001 0.000 0.249 124 A C 0.531 178.147 177.584 0.053 0.000 1.083 124 A CA 0.345 52.427 52.037 0.074 0.000 0.768 124 A CB -0.301 18.764 19.000 0.108 0.000 1.017 124 A HN 0.929 nan 8.150 nan 0.000 0.496 129 T N -0.190 114.339 114.554 -0.042 0.000 3.086 129 T HA 0.469 4.819 4.350 0.001 0.000 0.250 129 T C 2.283 176.920 174.700 -0.106 0.000 1.074 129 T CA 0.819 62.888 62.100 -0.051 0.000 0.988 129 T CB -0.297 68.534 68.868 -0.063 0.000 0.988 129 T HN 1.081 nan 8.240 nan 0.000 0.530 130 A N 1.360 124.056 122.820 -0.207 0.000 2.009 130 A HA -0.140 4.180 4.320 0.001 0.000 0.222 130 A C 1.370 178.669 177.584 -0.476 0.000 1.175 130 A CA 1.308 53.076 52.037 -0.448 0.000 0.651 130 A CB -1.004 17.541 19.000 -0.759 0.000 0.815 130 A HN 0.689 nan 8.150 nan 0.000 0.459 131 Y N -0.738 119.558 120.300 -0.008 0.000 2.658 131 Y HA 0.221 4.771 4.550 0.001 0.000 0.276 131 Y C 0.400 176.347 175.900 0.079 0.000 1.167 131 Y CA -0.499 57.623 58.100 0.037 0.000 1.230 131 Y CB -0.226 38.269 38.460 0.059 0.000 1.144 131 Y HN 0.250 nan 8.280 nan 0.000 0.529 132 N N 1.123 119.863 118.700 0.067 0.000 2.597 132 N HA 0.144 4.884 4.740 0.001 0.000 0.269 132 N C -0.579 174.813 175.510 -0.198 0.000 1.204 132 N CA -0.000 53.069 53.050 0.031 0.000 0.947 132 N CB 0.109 38.553 38.487 -0.072 0.000 1.258 132 N HN 0.337 nan 8.380 nan 0.000 0.508 133 Q N -1.216 118.557 119.800 -0.045 0.000 2.528 133 Q HA 0.791 5.131 4.340 0.001 0.000 0.289 133 Q C 0.779 176.624 176.000 -0.258 0.000 1.091 133 Q CA -0.529 55.104 55.803 -0.283 0.000 0.797 133 Q CB 1.614 30.216 28.738 -0.227 0.000 1.466 133 Q HN 0.134 nan 8.270 nan 0.000 0.436 134 G N -0.113 108.527 108.800 -0.266 0.000 2.512 134 G HA2 -0.233 3.727 3.960 0.001 0.000 0.254 134 G HA3 -0.233 3.727 3.960 0.001 0.000 0.254 134 G C -0.733 173.825 174.900 -0.570 0.000 1.199 134 G CA -0.229 44.703 45.100 -0.279 0.000 0.941 134 G HN 0.649 nan 8.290 nan 0.000 0.569 135 T N 1.843 116.163 114.554 -0.391 0.000 2.743 135 T HA 0.597 4.947 4.350 0.001 0.000 0.292 135 T C -0.537 174.005 174.700 -0.263 0.000 0.972 135 T CA 0.004 61.896 62.100 -0.346 0.000 0.967 135 T CB 0.399 69.191 68.868 -0.126 0.000 0.926 135 T HN 0.459 nan 8.240 nan 0.000 0.459 136 F N 1.804 121.726 119.950 -0.048 0.000 2.399 136 F HA 0.427 4.954 4.527 0.000 0.000 0.334 136 F C 1.214 176.859 175.800 -0.260 0.000 1.097 136 F CA -1.177 56.734 58.000 -0.148 0.000 1.076 136 F CB 0.767 39.630 39.000 -0.229 0.000 1.162 136 F HN 0.296 nan 8.300 nan 0.000 0.495 137 T N 3.482 117.894 114.554 -0.236 0.000 2.845 137 T HA 0.599 4.950 4.350 0.001 0.000 0.288 137 T C -0.254 173.823 174.700 -1.037 0.000 0.980 137 T CA -0.571 61.190 62.100 -0.564 0.000 1.071 137 T CB 1.115 69.659 68.868 -0.541 0.000 0.941 137 T HN 0.509 nan 8.240 nan 0.000 0.487 138 V N -0.437 119.086 119.914 -0.652 0.000 3.001 138 V HA 1.070 5.190 4.120 0.001 0.000 0.314 138 V C -0.544 175.317 176.094 -0.387 0.000 1.099 138 V CA -1.313 60.687 62.300 -0.501 0.000 0.989 138 V CB 1.450 33.151 31.823 -0.204 0.000 1.040 138 V HN 1.175 nan 8.190 nan 0.000 0.434 139 A N 0.812 123.477 122.820 -0.258 0.000 2.605 139 A HA 1.056 5.377 4.320 0.001 0.000 0.294 139 A C -0.204 177.278 177.584 -0.170 0.000 1.062 139 A CA -0.008 51.879 52.037 -0.250 0.000 0.682 139 A CB 1.421 20.193 19.000 -0.379 0.000 1.278 139 A HN 2.561 nan 8.150 nan 0.000 0.410 140 G N -0.978 107.668 108.800 -0.257 0.000 2.340 140 G HA2 0.424 4.385 3.960 0.001 0.000 0.299 140 G HA3 0.424 4.385 3.960 0.001 0.000 0.299 140 G C -0.756 173.978 174.900 -0.277 0.000 1.291 140 G CA -0.339 44.651 45.100 -0.184 0.000 0.841 140 G HN 0.825 nan 8.290 nan 0.000 0.500 141 W N 1.086 122.421 121.300 0.058 0.000 3.239 141 W HA 0.343 5.003 4.660 0.000 0.000 0.348 141 W C 1.265 177.814 176.519 0.050 0.000 1.183 141 W CA -0.079 57.300 57.345 0.057 0.000 1.819 141 W CB 0.657 30.151 29.460 0.057 0.000 1.091 141 W HN 0.791 nan 8.180 nan 0.000 0.629 142 G N 1.066 109.994 108.800 0.213 0.000 2.647 142 G HA2 0.296 4.256 3.960 0.001 0.000 0.271 142 G HA3 0.296 4.256 3.960 0.001 0.000 0.271 142 G C 0.052 175.007 174.900 0.091 0.000 1.300 142 G CA -0.336 44.848 45.100 0.139 0.000 0.997 142 G HN 0.065 nan 8.290 nan 0.000 0.533 143 A N -0.196 122.661 122.820 0.061 0.000 2.462 143 A HA 0.314 4.634 4.320 0.001 0.000 0.243 143 A C 1.349 178.955 177.584 0.036 0.000 1.076 143 A CA 0.254 52.315 52.037 0.041 0.000 0.773 143 A CB 0.233 19.248 19.000 0.024 0.000 1.010 143 A HN 0.795 nan 8.150 nan 0.000 0.493 144 N N 1.354 120.074 118.700 0.033 0.000 2.392 144 N HA -0.032 4.708 4.740 0.001 0.000 0.177 144 N C 0.368 175.889 175.510 0.020 0.000 1.066 144 N CA 0.489 53.555 53.050 0.027 0.000 0.895 144 N CB 0.043 38.548 38.487 0.030 0.000 0.988 144 N HN 0.746 nan 8.380 nan 0.000 0.457 145 R N -0.050 120.460 120.500 0.018 0.000 2.664 145 R HA 0.400 4.740 4.340 0.001 0.000 0.286 145 R C -0.176 176.131 176.300 0.011 0.000 0.967 145 R CA -0.801 55.307 56.100 0.012 0.000 0.933 145 R CB 1.628 31.934 30.300 0.011 0.000 1.146 145 R HN 0.143 nan 8.270 nan 0.000 0.468 149 G N 0.793 109.594 108.800 0.002 0.000 2.621 149 G HA2 0.463 4.424 3.960 0.001 0.000 0.271 149 G HA3 0.463 4.424 3.960 0.001 0.000 0.271 149 G C 0.292 175.188 174.900 -0.007 0.000 1.236 149 G CA 0.383 45.483 45.100 0.001 0.000 0.958 149 G HN 0.403 nan 8.290 nan 0.000 0.512 150 S N 0.003 115.698 115.700 -0.008 0.000 2.603 150 S HA 0.235 4.705 4.470 0.001 0.000 0.268 150 S C 0.240 174.834 174.600 -0.010 0.000 1.317 150 S CA -0.637 57.548 58.200 -0.024 0.000 1.012 150 S CB 1.089 64.277 63.200 -0.020 0.000 0.926 150 S HN 0.550 nan 8.310 nan 0.000 0.539 151 Q N 1.628 121.405 119.800 -0.038 0.000 2.432 151 Q HA 0.140 4.481 4.340 0.001 0.000 0.264 151 Q C 0.268 176.299 176.000 0.052 0.000 1.035 151 Q CA 0.092 55.898 55.803 0.005 0.000 0.908 151 Q CB 0.247 28.948 28.738 -0.062 0.000 1.280 151 Q HN 0.538 nan 8.270 nan 0.000 0.455 152 Q N 1.040 120.917 119.800 0.129 0.000 2.222 152 Q HA 0.226 4.566 4.340 0.001 0.000 0.211 152 Q C 0.866 176.971 176.000 0.175 0.000 1.013 152 Q CA -0.124 55.775 55.803 0.161 0.000 0.993 152 Q CB 0.755 29.608 28.738 0.190 0.000 1.151 152 Q HN 0.621 nan 8.270 nan 0.000 0.544 153 R N -0.811 119.766 120.500 0.129 0.000 2.257 153 R HA 0.120 4.461 4.340 0.001 0.000 0.195 153 R C -0.309 175.943 176.300 -0.079 0.000 0.921 153 R CA 0.307 56.364 56.100 -0.072 0.000 1.069 153 R CB 0.698 30.808 30.300 -0.316 0.000 1.115 153 R HN 0.453 nan 8.270 nan 0.000 0.571 154 Y N 0.983 121.447 120.300 0.273 0.000 2.352 154 Y HA 0.265 4.815 4.550 -0.000 0.000 0.339 154 Y C -0.266 175.649 175.900 0.026 0.000 0.992 154 Y CA -1.380 56.851 58.100 0.219 0.000 1.100 154 Y CB 1.458 39.980 38.460 0.103 0.000 1.192 154 Y HN -0.086 nan 8.280 nan 0.000 0.458 155 L N 4.782 125.944 121.223 -0.100 0.000 2.601 155 L HA 0.073 4.413 4.340 0.001 0.000 0.277 155 L C -0.944 175.754 176.870 -0.287 0.000 1.219 155 L CA 0.565 54.945 54.840 -0.766 0.000 0.915 155 L CB -0.336 41.195 42.059 -0.880 0.000 1.160 155 L HN 0.525 nan 8.230 nan 0.000 0.494 156 L N 5.814 126.867 121.223 -0.283 0.000 2.331 156 L HA 0.536 4.876 4.340 0.001 0.000 0.275 156 L C -0.081 176.713 176.870 -0.127 0.000 1.022 156 L CA -0.945 53.824 54.840 -0.119 0.000 0.812 156 L CB 1.618 43.639 42.059 -0.063 0.000 1.257 156 L HN 0.714 nan 8.230 nan 0.000 0.435 157 K N 1.679 122.054 120.400 -0.042 0.000 2.267 157 K HA 0.949 5.269 4.320 0.001 0.000 0.246 157 K C -1.253 175.326 176.600 -0.035 0.000 0.954 157 K CA -0.724 55.535 56.287 -0.046 0.000 0.824 157 K CB 2.598 35.182 32.500 0.140 0.000 1.167 157 K HN 0.608 nan 8.250 nan 0.000 0.431 158 A N 1.866 124.640 122.820 -0.077 0.000 2.612 158 A HA 0.456 4.776 4.320 0.001 0.000 0.293 158 A C -1.720 175.823 177.584 -0.067 0.000 1.075 158 A CA -1.115 50.895 52.037 -0.044 0.000 0.680 158 A CB 1.358 20.340 19.000 -0.031 0.000 1.279 158 A HN 0.888 nan 8.150 nan 0.000 0.411 159 N N -0.741 117.942 118.700 -0.027 0.000 2.405 159 N HA 0.666 5.407 4.740 0.001 0.000 0.299 159 N C -1.074 174.421 175.510 -0.025 0.000 1.075 159 N CA -0.602 52.430 53.050 -0.031 0.000 0.884 159 N CB 2.409 40.897 38.487 0.002 0.000 1.194 159 N HN 0.804 nan 8.380 nan 0.000 0.491 160 V N -0.346 119.545 119.914 -0.037 0.000 2.777 160 V HA 0.609 4.729 4.120 0.001 0.000 0.306 160 V C -2.787 173.262 176.094 -0.076 0.000 1.112 160 V CA -2.148 60.141 62.300 -0.019 0.000 0.917 160 V CB 1.878 33.717 31.823 0.027 0.000 1.018 160 V HN 0.511 nan 8.190 nan 0.000 0.426 161 P HA 0.285 nan 4.420 nan 0.000 0.277 161 P C -0.498 176.696 177.300 -0.176 0.000 1.240 161 P CA -0.238 62.763 63.100 -0.165 0.000 0.798 161 P CB 0.829 32.474 31.700 -0.092 0.000 0.979 162 F N 2.796 122.503 119.950 -0.405 0.000 2.572 162 F HA 0.175 4.702 4.527 0.000 0.000 0.370 162 F C -0.627 175.097 175.800 -0.128 0.000 1.103 162 F CA 0.212 58.095 58.000 -0.195 0.000 1.286 162 F CB 0.335 39.224 39.000 -0.186 0.000 1.105 162 F HN -0.004 nan 8.300 nan 0.000 0.583 163 V N 6.631 125.853 119.914 -1.154 0.000 2.417 163 V HA 0.284 4.404 4.120 0.001 0.000 0.291 163 V C -0.124 175.097 176.094 -1.456 0.000 1.024 163 V CA -0.607 61.031 62.300 -1.103 0.000 0.861 163 V CB 1.458 32.710 31.823 -0.951 0.000 0.985 163 V HN 0.993 nan 8.190 nan 0.000 0.436 164 S N 2.294 117.514 115.700 -0.801 0.000 2.576 164 S HA 0.015 4.486 4.470 0.001 0.000 0.272 164 S C 0.901 175.398 174.600 -0.172 0.000 1.352 164 S CA 0.234 58.277 58.200 -0.261 0.000 1.021 164 S CB 0.728 63.949 63.200 0.035 0.000 0.887 164 S HN 0.786 nan 8.310 nan 0.000 0.542 165 D N 2.028 122.446 120.400 0.031 0.000 2.108 165 D HA -0.109 4.532 4.640 0.001 0.000 0.190 165 D C 2.239 178.549 176.300 0.017 0.000 0.995 165 D CA 2.302 56.327 54.000 0.042 0.000 0.834 165 D CB -0.756 40.101 40.800 0.095 0.000 0.967 165 D HN 0.761 nan 8.370 nan 0.000 0.446 166 A N 0.752 123.591 122.820 0.030 0.000 1.882 166 A HA -0.252 4.068 4.320 0.001 0.000 0.220 166 A C 2.412 180.003 177.584 0.010 0.000 1.253 166 A CA 3.518 55.571 52.037 0.027 0.000 0.664 166 A CB -1.557 17.462 19.000 0.031 0.000 0.838 166 A HN 0.361 nan 8.150 nan 0.000 0.460 167 A N -1.660 121.143 122.820 -0.028 0.000 1.892 167 A HA -0.263 4.057 4.320 0.001 0.000 0.218 167 A C 2.492 180.074 177.584 -0.004 0.000 1.188 167 A CA 2.138 54.155 52.037 -0.034 0.000 0.631 167 A CB -1.492 17.437 19.000 -0.118 0.000 0.822 167 A HN 0.939 nan 8.150 nan 0.000 0.447 168 c N -1.157 117.389 118.600 -0.089 0.000 2.453 168 c HA -0.030 4.541 4.570 0.001 0.000 0.277 168 c C 2.755 176.902 174.090 0.094 0.000 1.262 168 c CA 1.321 57.638 56.329 -0.019 0.000 1.718 168 c CB -1.304 41.132 42.510 -0.123 0.000 2.031 168 c HN 0.714 nan 8.230 nan 0.000 0.480 169 R N 0.819 121.361 120.500 0.070 0.000 2.136 169 R HA -0.175 4.166 4.340 0.001 0.000 0.242 169 R C 2.308 178.669 176.300 0.100 0.000 1.131 169 R CA 2.817 58.973 56.100 0.094 0.000 0.937 169 R CB -0.403 29.940 30.300 0.072 0.000 0.863 169 R HN 0.647 nan 8.270 nan 0.000 0.435 170 S N 0.042 115.793 115.700 0.085 0.000 2.356 170 S HA -0.174 4.296 4.470 0.001 0.000 0.223 170 S C 1.963 176.618 174.600 0.092 0.000 1.032 170 S CA 1.519 59.765 58.200 0.077 0.000 1.005 170 S CB -0.413 62.826 63.200 0.066 0.000 0.867 170 S HN 0.629 nan 8.310 nan 0.000 0.449 171 S N 0.598 116.375 115.700 0.129 0.000 2.547 171 S HA 0.104 4.575 4.470 0.001 0.000 0.235 171 S C 0.736 175.413 174.600 0.128 0.000 0.980 171 S CA 0.183 58.461 58.200 0.130 0.000 0.941 171 S CB -0.191 63.139 63.200 0.218 0.000 0.763 171 S HN 0.247 nan 8.310 nan 0.000 0.532 172 S N 0.092 115.886 115.700 0.157 0.000 2.509 172 S HA 0.553 5.024 4.470 0.001 0.000 0.297 172 S C 0.573 175.274 174.600 0.168 0.000 1.118 172 S CA -0.752 57.574 58.200 0.211 0.000 1.074 172 S CB 1.536 64.912 63.200 0.293 0.000 1.038 172 S HN 0.334 nan 8.310 nan 0.000 0.498 173 S N 2.878 118.688 115.700 0.184 0.000 2.556 173 S HA 0.327 4.798 4.470 0.001 0.000 0.216 173 S C -0.309 174.184 174.600 -0.179 0.000 0.970 173 S CA -0.112 58.084 58.200 -0.007 0.000 0.912 173 S CB -0.064 63.090 63.200 -0.076 0.000 0.790 173 S HN 0.629 nan 8.310 nan 0.000 0.504 174 F N 1.079 121.078 119.950 0.081 0.000 2.594 174 F HA 0.615 5.143 4.527 0.001 0.000 0.335 174 F C -0.027 175.824 175.800 0.085 0.000 1.058 174 F CA -1.788 56.211 58.000 -0.001 0.000 0.981 174 F CB 0.794 39.677 39.000 -0.196 0.000 1.289 174 F HN -0.079 nan 8.300 nan 0.000 0.490 175 I N 0.920 121.627 120.570 0.228 0.000 2.440 175 I HA 0.638 4.808 4.170 0.001 0.000 0.294 175 I C -0.914 175.363 176.117 0.267 0.000 0.995 175 I CA -0.225 61.187 61.300 0.188 0.000 1.306 175 I CB 1.050 39.111 38.000 0.102 0.000 1.407 175 I HN 0.555 nan 8.210 nan 0.000 0.501 176 L N 5.307 126.686 121.223 0.260 0.000 2.670 176 L HA 0.938 5.278 4.340 0.001 0.000 0.251 176 L C 1.041 178.047 176.870 0.226 0.000 1.548 176 L CA 0.276 55.299 54.840 0.306 0.000 1.643 176 L CB 0.984 43.196 42.059 0.256 0.000 2.174 176 L HN 0.829 nan 8.230 nan 0.000 0.585 177 A N -0.427 122.475 122.820 0.137 0.000 2.383 177 A HA 0.225 4.546 4.320 0.001 0.000 0.225 177 A C 1.329 178.980 177.584 0.111 0.000 1.946 177 A CA 0.609 52.713 52.037 0.112 0.000 0.739 177 A CB -0.653 18.396 19.000 0.083 0.000 1.405 177 A HN 0.755 nan 8.150 nan 0.000 0.548 178 N N 0.205 118.954 118.700 0.082 0.000 2.422 178 N HA -0.009 4.732 4.740 0.001 0.000 0.181 178 N C 1.180 176.726 175.510 0.061 0.000 1.080 178 N CA 0.640 53.718 53.050 0.046 0.000 0.893 178 N CB 0.103 38.579 38.487 -0.018 0.000 0.973 178 N HN 0.628 nan 8.380 nan 0.000 0.456 179 E N 0.158 120.455 120.200 0.161 0.000 2.216 179 E HA 0.075 4.425 4.350 0.001 0.000 0.192 179 E C 0.340 177.196 176.600 0.425 0.000 0.988 179 E CA 0.647 57.272 56.400 0.376 0.000 0.834 179 E CB 0.311 30.325 29.700 0.523 0.000 0.772 179 E HN 0.269 nan 8.360 nan 0.000 0.479 180 M N 0.963 120.742 119.600 0.298 0.000 2.464 180 M HA 0.475 4.956 4.480 0.001 0.000 0.308 180 M C -0.953 175.472 176.300 0.207 0.000 1.127 180 M CA -0.532 54.930 55.300 0.270 0.000 0.913 180 M CB 3.229 35.997 32.600 0.279 0.000 1.689 180 M HN -0.068 nan 8.290 nan 0.000 0.445 181 I N 1.011 121.698 120.570 0.195 0.000 2.582 181 I HA 0.567 4.738 4.170 0.001 0.000 0.292 181 I C -1.452 174.759 176.117 0.158 0.000 1.066 181 I CA -0.464 60.953 61.300 0.195 0.000 1.053 181 I CB 1.445 39.581 38.000 0.226 0.000 1.241 181 I HN 0.760 nan 8.210 nan 0.000 0.421 182 c N 5.962 124.580 118.600 0.030 0.000 2.397 182 c HA 0.986 5.557 4.570 0.001 0.000 0.343 182 c C 0.141 174.168 174.090 -0.105 0.000 1.188 182 c CA -0.198 56.092 56.329 -0.066 0.000 1.992 182 c CB 0.789 43.155 42.510 -0.240 0.000 2.358 182 c HN 0.844 nan 8.230 nan 0.000 0.518 183 A N 1.744 124.582 122.820 0.030 0.000 2.566 183 A HA 0.926 5.247 4.320 0.001 0.000 0.297 183 A C -0.253 177.407 177.584 0.126 0.000 1.059 183 A CA 0.427 52.486 52.037 0.037 0.000 0.691 183 A CB 0.988 20.053 19.000 0.109 0.000 1.282 183 A HN 2.369 nan 8.150 nan 0.000 0.401 184 G N -0.009 108.832 108.800 0.068 0.000 2.297 184 G HA2 0.342 4.303 3.960 0.001 0.000 0.209 184 G HA3 0.342 4.303 3.960 0.001 0.000 0.209 184 G C 0.934 175.966 174.900 0.220 0.000 1.267 184 G CA 0.626 45.817 45.100 0.151 0.000 1.127 184 G HN 2.137 nan 8.290 nan 0.000 0.498 185 T N -0.647 113.881 114.554 -0.043 0.000 2.774 185 T HA -0.267 4.083 4.350 0.001 0.000 0.264 185 T C 1.356 176.043 174.700 -0.022 0.000 1.037 185 T CA 2.305 64.381 62.100 -0.040 0.000 1.152 185 T CB -0.402 68.450 68.868 -0.026 0.000 0.842 185 T HN 0.802 nan 8.240 nan 0.000 0.483 186 K N 1.428 121.825 120.400 -0.005 0.000 2.550 186 K HA -0.074 4.246 4.320 0.001 0.000 0.280 186 K C 0.118 176.719 176.600 0.001 0.000 0.987 186 K CA 0.079 56.367 56.287 0.003 0.000 1.048 186 K CB 0.254 32.761 32.500 0.013 0.000 0.879 186 K HN 0.033 nan 8.250 nan 0.000 0.491 187 Q N 3.264 123.065 119.800 0.001 0.000 3.047 187 Q HA 0.043 4.384 4.340 0.001 0.000 0.273 187 Q C -1.145 174.860 176.000 0.008 0.000 1.243 187 Q CA 0.734 56.538 55.803 0.002 0.000 0.929 187 Q CB -0.192 28.547 28.738 0.002 0.000 1.721 187 Q HN 0.453 nan 8.270 nan 0.000 0.471 188 E N 0.844 121.052 120.200 0.013 0.000 2.409 188 E HA 0.297 4.647 4.350 0.001 0.000 0.259 188 E C -1.640 174.979 176.600 0.031 0.000 0.932 188 E CA -0.241 56.170 56.400 0.018 0.000 0.809 188 E CB 0.797 30.507 29.700 0.017 0.000 1.341 188 E HN 0.141 nan 8.360 nan 0.000 0.405 189 D N 1.634 122.053 120.400 0.032 0.000 2.653 189 D HA 0.141 4.782 4.640 0.001 0.000 0.258 189 D C -0.792 175.535 176.300 0.044 0.000 1.252 189 D CA -0.210 53.820 54.000 0.050 0.000 0.777 189 D CB 1.976 42.797 40.800 0.034 0.000 1.339 189 D HN 0.391 nan 8.370 nan 0.000 0.422 190 T N -1.378 113.215 114.554 0.064 0.000 2.849 190 T HA 0.611 4.961 4.350 0.001 0.000 0.284 190 T C 0.355 175.066 174.700 0.019 0.000 1.004 190 T CA -0.422 61.706 62.100 0.047 0.000 1.021 190 T CB 1.203 70.115 68.868 0.073 0.000 1.013 190 T HN 0.488 nan 8.240 nan 0.000 0.527 191 c N 1.125 119.742 118.600 0.029 0.000 3.332 191 c HA 0.465 5.035 4.570 0.001 0.000 0.329 191 c C -0.340 173.781 174.090 0.052 0.000 1.434 191 c CA -0.699 55.648 56.329 0.030 0.000 1.314 191 c CB 1.562 44.088 42.510 0.027 0.000 1.664 191 c HN 1.110 nan 8.230 nan 0.000 0.457 192 Q N 0.834 120.664 119.800 0.051 0.000 2.436 192 Q HA 0.261 4.601 4.340 0.001 0.000 0.326 192 Q C 1.080 177.130 176.000 0.084 0.000 1.079 192 Q CA 2.096 57.941 55.803 0.070 0.000 1.049 192 Q CB 0.026 28.792 28.738 0.047 0.000 1.047 192 Q HN 1.782 nan 8.270 nan 0.000 0.386 193 G N 4.217 113.090 108.800 0.122 0.000 2.159 193 G HA2 -0.182 3.779 3.960 0.001 0.000 0.227 193 G HA3 -0.182 3.779 3.960 0.001 0.000 0.227 193 G C 0.251 175.254 174.900 0.171 0.000 0.986 193 G CA 0.203 45.392 45.100 0.148 0.000 0.651 193 G HN 0.700 nan 8.290 nan 0.000 0.523 194 D N 0.504 120.991 120.400 0.145 0.000 2.423 194 D HA 0.178 4.819 4.640 0.001 0.000 0.208 194 D C 1.251 177.631 176.300 0.134 0.000 1.068 194 D CA 0.581 54.664 54.000 0.138 0.000 0.860 194 D CB 0.251 41.109 40.800 0.096 0.000 0.992 194 D HN 0.337 nan 8.370 nan 0.000 0.504 195 S N -0.050 115.735 115.700 0.142 0.000 2.642 195 S HA 0.266 4.737 4.470 0.001 0.000 0.308 195 S C 1.576 176.208 174.600 0.055 0.000 1.255 195 S CA 0.908 59.187 58.200 0.132 0.000 1.057 195 S CB 0.818 64.138 63.200 0.200 0.000 0.785 195 S HN 0.492 nan 8.310 nan 0.000 0.500 196 G N 2.333 111.159 108.800 0.043 0.000 2.284 196 G HA2 -0.184 3.777 3.960 0.001 0.000 0.230 196 G HA3 -0.184 3.777 3.960 0.001 0.000 0.230 196 G C 0.453 175.408 174.900 0.092 0.000 1.021 196 G CA -0.104 45.008 45.100 0.020 0.000 0.619 196 G HN 1.217 nan 8.290 nan 0.000 0.510 197 G N 1.936 110.814 108.800 0.130 0.000 2.484 197 G HA2 0.466 4.426 3.960 0.001 0.000 0.235 197 G HA3 0.466 4.426 3.960 0.001 0.000 0.235 197 G C -1.675 173.327 174.900 0.171 0.000 1.282 197 G CA 0.272 45.470 45.100 0.163 0.000 0.857 197 G HN 0.440 nan 8.290 nan 0.000 0.571 198 P HA 0.171 nan 4.420 nan 0.000 0.280 198 P C -0.400 176.998 177.300 0.163 0.000 1.244 198 P CA -0.373 62.859 63.100 0.219 0.000 0.784 198 P CB 1.239 33.106 31.700 0.277 0.000 0.913 199 M N 5.652 125.252 119.600 0.000 0.000 2.144 199 M HA 0.489 4.969 4.480 0.001 0.000 0.356 199 M C -1.068 175.104 176.300 -0.214 0.000 1.217 199 M CA -0.387 54.731 55.300 -0.303 0.000 1.087 199 M CB -0.067 32.193 32.600 -0.566 0.000 1.609 199 M HN 0.347 nan 8.290 nan 0.000 0.467 200 F N 2.498 122.335 119.950 -0.189 0.000 2.715 200 F HA 0.903 5.430 4.527 0.001 0.000 0.318 200 F C -1.337 174.527 175.800 0.105 0.000 1.141 200 F CA -1.184 56.757 58.000 -0.099 0.000 0.950 200 F CB 1.222 40.131 39.000 -0.151 0.000 1.374 200 F HN 0.672 nan 8.300 nan 0.000 0.477 201 R N -0.107 120.738 120.500 0.574 0.000 2.741 201 R HA 0.470 4.811 4.340 0.001 0.000 0.276 201 R C -1.825 174.785 176.300 0.517 0.000 1.028 201 R CA -1.333 55.148 56.100 0.635 0.000 0.865 201 R CB 1.030 31.614 30.300 0.473 0.000 1.268 201 R HN 0.429 nan 8.270 nan 0.000 0.475 202 K N 0.909 121.481 120.400 0.286 0.000 2.237 202 K HA 0.074 4.394 4.320 0.001 0.000 0.270 202 K C -0.319 176.230 176.600 -0.085 0.000 1.015 202 K CA 0.179 56.440 56.287 -0.044 0.000 0.949 202 K CB 1.027 33.406 32.500 -0.202 0.000 0.976 202 K HN 0.782 nan 8.250 nan 0.000 0.472 203 D N 0.724 120.996 120.400 -0.214 0.000 2.685 203 D HA 0.021 4.661 4.640 0.001 0.000 0.254 203 D C 0.455 176.738 176.300 -0.027 0.000 1.414 203 D CA 0.329 54.142 54.000 -0.312 0.000 1.145 203 D CB -0.993 39.436 40.800 -0.617 0.000 0.941 203 D HN 0.352 nan 8.370 nan 0.000 0.250 204 A N 0.042 122.855 122.820 -0.011 0.000 2.470 204 A HA -0.276 4.045 4.320 0.001 0.000 0.327 204 A C 0.563 178.101 177.584 -0.077 0.000 1.466 204 A CA 1.753 53.769 52.037 -0.035 0.000 1.055 204 A CB -2.331 16.653 19.000 -0.026 0.000 0.925 204 A HN 0.634 nan 8.150 nan 0.000 0.391 205 D N -1.347 118.992 120.400 -0.101 0.000 2.692 205 D HA -0.156 4.485 4.640 0.001 0.000 0.233 205 D C -0.032 176.130 176.300 -0.231 0.000 1.172 205 D CA 1.798 55.699 54.000 -0.166 0.000 0.636 205 D CB -0.421 40.294 40.800 -0.141 0.000 1.028 205 D HN 0.806 nan 8.370 nan 0.000 0.419 206 E N -0.347 119.716 120.200 -0.228 0.000 2.288 206 E HA 0.293 4.643 4.350 0.001 0.000 0.268 206 E C -0.117 176.352 176.600 -0.219 0.000 0.885 206 E CA -0.868 55.392 56.400 -0.233 0.000 0.767 206 E CB 0.479 30.103 29.700 -0.127 0.000 1.220 206 E HN 0.205 nan 8.360 nan 0.000 0.427 207 W N 1.478 122.736 121.300 -0.071 0.000 2.264 207 W HA 0.239 4.899 4.660 -0.000 0.000 0.331 207 W C 0.386 176.795 176.519 -0.183 0.000 1.364 207 W CA -0.341 56.950 57.345 -0.089 0.000 1.253 207 W CB 0.546 29.885 29.460 -0.200 0.000 1.215 207 W HN 0.135 nan 8.180 nan 0.000 0.561 208 V N 3.943 123.922 119.914 0.109 0.000 2.769 208 V HA 0.329 4.449 4.120 0.001 0.000 0.312 208 V C -0.634 175.485 176.094 0.041 0.000 1.061 208 V CA -1.058 61.218 62.300 -0.041 0.000 0.931 208 V CB 1.889 33.561 31.823 -0.251 0.000 1.010 208 V HN 0.545 nan 8.190 nan 0.000 0.433 209 Q N 2.889 122.684 119.800 -0.008 0.000 2.296 209 Q HA 0.453 4.794 4.340 0.001 0.000 0.257 209 Q C 0.213 176.200 176.000 -0.021 0.000 0.942 209 Q CA -0.013 55.800 55.803 0.015 0.000 0.939 209 Q CB 1.795 30.529 28.738 -0.006 0.000 1.198 209 Q HN 0.870 nan 8.270 nan 0.000 0.429 210 V N 0.820 120.676 119.914 -0.096 0.000 3.212 210 V HA 0.556 4.676 4.120 0.001 0.000 0.244 210 V C 0.486 176.487 176.094 -0.155 0.000 1.151 210 V CA 0.757 62.955 62.300 -0.171 0.000 1.119 210 V CB 0.559 32.152 31.823 -0.383 0.000 0.838 210 V HN 0.585 nan 8.190 nan 0.000 0.470 211 G N 0.029 108.728 108.800 -0.168 0.000 2.574 211 G HA2 0.742 4.702 3.960 0.001 0.000 0.299 211 G HA3 0.742 4.702 3.960 0.001 0.000 0.299 211 G C -1.424 173.521 174.900 0.076 0.000 1.298 211 G CA -0.889 44.184 45.100 -0.046 0.000 0.952 211 G HN 0.231 nan 8.290 nan 0.000 0.477 212 I N 0.882 121.552 120.570 0.167 0.000 2.404 212 I HA 0.223 4.393 4.170 0.001 0.000 0.293 212 I C 0.313 176.603 176.117 0.288 0.000 0.992 212 I CA -0.991 60.419 61.300 0.183 0.000 1.149 212 I CB 2.187 40.260 38.000 0.122 0.000 1.315 212 I HN 0.088 nan 8.210 nan 0.000 0.446 213 V N 5.377 125.467 119.914 0.295 0.000 2.539 213 V HA -0.091 4.030 4.120 0.001 0.000 0.300 213 V C 0.892 177.014 176.094 0.047 0.000 1.019 213 V CA 0.989 63.339 62.300 0.082 0.000 1.160 213 V CB 0.765 32.651 31.823 0.105 0.000 0.901 213 V HN 0.989 nan 8.190 nan 0.000 0.481 214 S N 5.195 120.853 115.700 -0.070 0.000 3.249 214 S HA 0.355 4.826 4.470 0.001 0.000 0.237 214 S C -0.121 174.701 174.600 0.370 0.000 1.007 214 S CA 0.095 58.432 58.200 0.229 0.000 0.811 214 S CB 0.529 63.889 63.200 0.266 0.000 0.832 214 S HN 0.880 nan 8.310 nan 0.000 0.573 215 W N -0.083 121.192 121.300 -0.040 0.000 2.937 215 W HA 0.639 5.299 4.660 0.001 0.000 0.360 215 W C -0.697 175.717 176.519 -0.174 0.000 1.215 215 W CA -0.593 56.683 57.345 -0.116 0.000 1.183 215 W CB 0.354 29.688 29.460 -0.211 0.000 1.458 215 W HN 0.503 nan 8.180 nan 0.000 0.574 216 G N 0.454 109.288 108.800 0.056 0.000 2.646 216 G HA2 0.437 4.397 3.960 0.001 0.000 0.291 216 G HA3 0.437 4.397 3.960 0.001 0.000 0.291 216 G C -1.867 173.110 174.900 0.130 0.000 1.445 216 G CA -0.872 44.175 45.100 -0.089 0.000 0.814 216 G HN 0.494 nan 8.290 nan 0.000 0.495 220 c N 0.264 118.864 118.600 -0.000 0.000 2.369 220 c HA 0.742 5.313 4.570 0.001 0.000 0.322 220 c C 1.170 175.255 174.090 -0.009 0.000 1.258 220 c CA 0.641 56.968 56.329 -0.003 0.000 1.487 220 c CB 0.058 42.571 42.510 0.005 0.000 2.165 220 c HN 2.425 nan 8.230 nan 0.000 0.483 221 A N 2.784 125.596 122.820 -0.014 0.000 2.832 221 A HA -0.217 4.103 4.320 0.001 0.000 0.280 221 A C 1.215 178.775 177.584 -0.040 0.000 1.464 221 A CA 1.402 53.427 52.037 -0.020 0.000 0.804 221 A CB -1.468 17.528 19.000 -0.007 0.000 1.020 221 A HN 0.956 nan 8.150 nan 0.000 0.563 222 R N -0.612 119.856 120.500 -0.053 0.000 0.587 222 R HA 0.290 4.630 4.340 0.001 0.000 0.048 222 R C 2.063 178.301 176.300 -0.103 0.000 0.448 222 R CA 0.369 56.432 56.100 -0.062 0.000 2.164 222 R CB -0.676 29.596 30.300 -0.046 0.000 0.482 222 R HN 1.278 nan 8.270 nan 0.000 0.806 223 G N 1.661 110.347 108.800 -0.189 0.000 2.552 223 G HA2 -0.300 3.660 3.960 0.001 0.000 0.340 223 G HA3 -0.300 3.660 3.960 0.001 0.000 0.340 223 G C -0.064 174.617 174.900 -0.365 0.000 0.934 223 G CA 1.324 46.282 45.100 -0.237 0.000 0.686 223 G HN 0.146 nan 8.290 nan 0.000 0.551 224 K N -0.907 119.246 120.400 -0.411 0.000 2.316 224 K HA 0.592 4.913 4.320 0.001 0.000 0.251 224 K C -0.689 175.595 176.600 -0.527 0.000 0.934 224 K CA -0.820 55.243 56.287 -0.374 0.000 0.802 224 K CB 1.624 34.047 32.500 -0.128 0.000 1.171 224 K HN 0.117 nan 8.250 nan 0.000 0.426 225 Y N -0.846 119.431 120.300 -0.038 0.000 2.654 225 Y HA 0.590 5.141 4.550 0.001 0.000 0.328 225 Y C 1.169 176.991 175.900 -0.129 0.000 1.174 225 Y CA -0.859 57.201 58.100 -0.066 0.000 1.293 225 Y CB 1.014 39.428 38.460 -0.076 0.000 1.464 225 Y HN 0.640 nan 8.280 nan 0.000 0.559 226 G N 0.120 108.985 108.800 0.108 0.000 2.372 226 G HA2 0.545 4.505 3.960 0.001 0.000 0.323 226 G HA3 0.545 4.505 3.960 0.001 0.000 0.323 226 G C -1.659 173.085 174.900 -0.260 0.000 1.152 226 G CA -0.498 44.522 45.100 -0.133 0.000 0.906 226 G HN 0.365 nan 8.290 nan 0.000 0.460 227 V N 2.167 121.653 119.914 -0.713 0.000 2.532 227 V HA 0.537 4.657 4.120 0.001 0.000 0.295 227 V C -0.932 174.747 176.094 -0.693 0.000 1.041 227 V CA -0.542 61.327 62.300 -0.718 0.000 0.926 227 V CB 1.042 32.014 31.823 -1.418 0.000 0.992 227 V HN 0.652 nan 8.190 nan 0.000 0.457 228 Y N 0.529 120.737 120.300 -0.153 0.000 2.457 228 Y HA 0.412 4.962 4.550 0.000 0.000 0.343 228 Y C 0.642 176.579 175.900 0.061 0.000 0.994 228 Y CA -0.907 57.172 58.100 -0.035 0.000 1.031 228 Y CB 1.863 40.294 38.460 -0.049 0.000 1.246 228 Y HN 0.565 nan 8.280 nan 0.000 0.449 229 T N 1.850 116.551 114.554 0.245 0.000 2.867 229 T HA -0.019 4.331 4.350 0.001 0.000 0.297 229 T C 0.225 175.089 174.700 0.273 0.000 0.989 229 T CA -0.228 62.024 62.100 0.255 0.000 1.159 229 T CB 0.152 69.115 68.868 0.158 0.000 0.928 229 T HN 0.575 nan 8.240 nan 0.000 0.538 230 E N 3.849 124.266 120.200 0.362 0.000 1.802 230 E HA 0.125 4.475 4.350 0.001 0.000 0.265 230 E C 1.142 177.908 176.600 0.276 0.000 1.168 230 E CA -0.417 56.137 56.400 0.257 0.000 1.033 230 E CB -0.179 29.645 29.700 0.207 0.000 1.095 230 E HN 0.493 nan 8.360 nan 0.000 0.436 231 V N 3.112 123.138 119.914 0.185 0.000 2.257 231 V HA -0.454 3.667 4.120 0.001 0.000 0.257 231 V C 2.439 178.578 176.094 0.075 0.000 1.077 231 V CA 2.462 64.837 62.300 0.126 0.000 1.063 231 V CB -1.040 30.803 31.823 0.034 0.000 0.664 231 V HN 0.804 nan 8.190 nan 0.000 0.450 232 S N -0.605 115.112 115.700 0.028 0.000 2.374 232 S HA -0.303 4.167 4.470 0.001 0.000 0.227 232 S C 1.856 176.402 174.600 -0.091 0.000 1.037 232 S CA 2.316 60.506 58.200 -0.017 0.000 1.024 232 S CB -0.988 62.209 63.200 -0.005 0.000 0.861 232 S HN 0.633 nan 8.310 nan 0.000 0.456 233 T N 1.068 115.520 114.554 -0.169 0.000 2.833 233 T HA 0.091 4.441 4.350 0.001 0.000 0.269 233 T C 0.943 175.288 174.700 -0.593 0.000 1.054 233 T CA 1.452 63.302 62.100 -0.416 0.000 1.135 233 T CB -0.424 68.085 68.868 -0.598 0.000 0.869 233 T HN 0.594 nan 8.240 nan 0.000 0.466 234 F N 0.437 120.316 119.950 -0.120 0.000 2.721 234 F HA 0.513 5.040 4.527 0.001 0.000 0.301 234 F C 2.247 177.825 175.800 -0.370 0.000 1.096 234 F CA -0.344 57.493 58.000 -0.271 0.000 1.308 234 F CB -0.537 38.164 39.000 -0.498 0.000 1.086 234 F HN 0.040 nan 8.300 nan 0.000 0.587 235 A N 0.047 122.796 122.820 -0.118 0.000 1.927 235 A HA -0.293 4.027 4.320 0.001 0.000 0.220 235 A C 2.458 179.959 177.584 -0.139 0.000 1.185 235 A CA 2.390 54.345 52.037 -0.137 0.000 0.639 235 A CB -1.244 17.720 19.000 -0.060 0.000 0.820 235 A HN 0.344 nan 8.150 nan 0.000 0.451 236 S N -0.400 115.240 115.700 -0.100 0.000 2.378 236 S HA -0.125 4.346 4.470 0.001 0.000 0.221 236 S C 2.207 176.757 174.600 -0.083 0.000 1.037 236 S CA 2.120 60.279 58.200 -0.067 0.000 1.069 236 S CB -0.692 62.478 63.200 -0.051 0.000 1.006 236 S HN 1.100 nan 8.310 nan 0.000 0.423 237 A N 0.704 123.472 122.820 -0.086 0.000 2.076 237 A HA 0.002 4.323 4.320 0.001 0.000 0.220 237 A C 2.137 179.601 177.584 -0.199 0.000 1.160 237 A CA 1.492 53.504 52.037 -0.042 0.000 0.653 237 A CB -0.691 18.370 19.000 0.102 0.000 0.801 237 A HN 0.663 nan 8.150 nan 0.000 0.455 238 I N -1.005 119.290 120.570 -0.458 0.000 2.296 238 I HA -0.144 4.026 4.170 0.001 0.000 0.242 238 I C 2.982 178.898 176.117 -0.335 0.000 1.087 238 I CA 0.801 61.702 61.300 -0.664 0.000 1.393 238 I CB -0.451 37.050 38.000 -0.832 0.000 1.093 238 I HN 0.331 nan 8.210 nan 0.000 0.421 239 A N -0.054 122.640 122.820 -0.211 0.000 1.927 239 A HA -0.273 4.047 4.320 0.001 0.000 0.220 239 A C 2.434 180.033 177.584 0.024 0.000 1.185 239 A CA 2.492 54.521 52.037 -0.013 0.000 0.639 239 A CB -0.889 18.141 19.000 0.051 0.000 0.820 239 A HN 0.375 nan 8.150 nan 0.000 0.451 240 S N -1.319 114.380 115.700 -0.001 0.000 2.447 240 S HA 0.118 4.589 4.470 0.001 0.000 0.233 240 S C 2.007 176.641 174.600 0.057 0.000 1.006 240 S CA 1.020 59.241 58.200 0.035 0.000 0.957 240 S CB -0.269 62.953 63.200 0.037 0.000 0.773 240 S HN 0.780 nan 8.310 nan 0.000 0.507 241 A N 0.732 123.586 122.820 0.057 0.000 1.984 241 A HA 0.445 4.765 4.320 0.001 0.000 0.214 241 A C 2.259 179.898 177.584 0.092 0.000 1.173 241 A CA 1.121 53.223 52.037 0.108 0.000 0.673 241 A CB -0.840 18.296 19.000 0.226 0.000 0.830 241 A HN 0.490 nan 8.150 nan 0.000 0.453 242 A N 0.377 123.242 122.820 0.075 0.000 1.877 242 A HA -0.181 4.140 4.320 0.001 0.000 0.216 242 A C 2.151 179.806 177.584 0.118 0.000 1.186 242 A CA 1.491 53.605 52.037 0.128 0.000 0.620 242 A CB -0.536 18.625 19.000 0.267 0.000 0.822 242 A HN 0.493 nan 8.150 nan 0.000 0.443 243 R N -0.547 120.017 120.500 0.107 0.000 2.261 243 R HA -0.121 4.220 4.340 0.001 0.000 0.236 243 R C 2.056 178.392 176.300 0.060 0.000 1.141 243 R CA 1.687 57.834 56.100 0.078 0.000 1.001 243 R CB -0.509 29.831 30.300 0.067 0.000 0.866 243 R HN 0.811 nan 8.270 nan 0.000 0.468 244 T N -2.483 112.108 114.554 0.062 0.000 3.057 244 T HA 0.173 4.524 4.350 0.001 0.000 0.254 244 T C 1.160 175.889 174.700 0.047 0.000 1.094 244 T CA -0.016 62.114 62.100 0.050 0.000 1.088 244 T CB 0.181 69.079 68.868 0.050 0.000 0.934 244 T HN -0.042 nan 8.240 nan 0.000 0.497 245 L N 0.000 121.257 121.223 0.057 0.000 2.949 245 L HA 0.000 4.340 4.340 0.001 0.000 0.249 245 L CA 0.000 54.870 54.840 0.051 0.000 0.813 245 L CB 0.000 42.096 42.059 0.062 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502