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 3alt_1_C DATA FIRST_RESID 2 DATA SEQUENCE LTScPPLWTG FNGKcFRLFH NHLNFDNAEN AcRQFGLASC SGDELATGHL DATA SEQUENCE ASIHSAESQA FLTELVKTSL PDLITGGWAP QVYIGMKVGS TNSDQTWTDG DATA SEQUENCE SSVDYDGWVS GEPNNGPNSR GAIAAGDYSR GFWADVYSNN NFKYIcQLPC DATA SEQUENCE VHYTLE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.832 176.870 -0.063 0.000 1.165 2 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 2 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 3 T N 1.287 115.806 114.554 -0.058 0.000 2.823 3 T HA 0.669 5.092 4.350 0.123 0.000 0.279 3 T C -0.368 174.317 174.700 -0.025 0.000 0.998 3 T CA -0.641 61.429 62.100 -0.051 0.000 0.994 3 T CB 1.453 70.285 68.868 -0.061 0.000 0.960 3 T HN 0.570 nan 8.240 nan 0.000 0.448 4 S N 1.460 117.143 115.700 -0.028 0.000 2.457 4 S HA 0.641 5.184 4.470 0.123 0.000 0.289 4 S C -0.258 174.323 174.600 -0.032 0.000 1.163 4 S CA -0.824 57.364 58.200 -0.019 0.000 1.078 4 S CB 0.057 63.247 63.200 -0.017 0.000 0.987 4 S HN 0.757 nan 8.310 nan 0.000 0.482 5 c N 3.044 121.640 118.600 -0.006 0.000 2.779 5 c HA 0.746 5.390 4.570 0.123 0.000 0.314 5 c C -2.143 171.950 174.090 0.005 0.000 1.231 5 c CA -1.251 55.070 56.329 -0.014 0.000 1.652 5 c CB 1.143 43.698 42.510 0.076 0.000 2.198 5 c HN 0.704 nan 8.230 nan 0.000 0.483 6 P HA 0.301 nan 4.420 nan 0.000 0.273 6 P C -2.680 174.715 177.300 0.158 0.000 1.250 6 P CA -0.819 62.289 63.100 0.014 0.000 0.793 6 P CB -0.500 31.143 31.700 -0.095 0.000 1.011 7 P HA 0.012 nan 4.420 nan 0.000 0.264 7 P C 0.503 177.922 177.300 0.199 0.000 1.179 7 P CA 0.738 63.923 63.100 0.142 0.000 0.763 7 P CB 0.031 31.793 31.700 0.104 0.000 0.806 8 L N -2.466 118.811 121.223 0.089 0.000 4.982 8 L HA -0.233 4.181 4.340 0.123 0.000 0.402 8 L C 0.035 176.807 176.870 -0.165 0.000 0.863 8 L CA 0.816 55.623 54.840 -0.055 0.000 1.876 8 L CB -1.687 40.295 42.059 -0.128 0.000 1.554 8 L HN 0.416 nan 8.230 nan 0.000 0.603 9 W N -0.064 121.199 121.300 -0.062 0.000 2.516 9 W HA 0.664 5.393 4.660 0.115 0.000 0.343 9 W C 0.675 177.204 176.519 0.017 0.000 1.094 9 W CA -0.194 57.121 57.345 -0.049 0.000 1.250 9 W CB 1.387 30.803 29.460 -0.073 0.000 1.308 9 W HN -0.281 nan 8.180 nan 0.000 0.588 10 T N 0.905 115.659 114.554 0.334 0.000 2.881 10 T HA 0.642 5.066 4.350 0.123 0.000 0.290 10 T C -0.334 174.593 174.700 0.379 0.000 1.000 10 T CA -0.498 61.782 62.100 0.301 0.000 0.978 10 T CB 0.537 69.574 68.868 0.281 0.000 0.997 10 T HN 0.617 nan 8.240 nan 0.000 0.443 11 G N 2.635 111.575 108.800 0.232 0.000 2.389 11 G HA2 0.679 4.713 3.960 0.123 0.000 0.317 11 G HA3 0.679 4.713 3.960 0.123 0.000 0.317 11 G C -1.590 173.348 174.900 0.064 0.000 1.137 11 G CA -0.537 44.657 45.100 0.157 0.000 0.870 11 G HN 0.661 nan 8.290 nan 0.000 0.496 12 F N 2.011 121.877 119.950 -0.141 0.000 2.607 12 F HA 0.410 5.008 4.527 0.119 0.000 0.322 12 F C 0.446 176.184 175.800 -0.105 0.000 1.176 12 F CA -0.791 57.001 58.000 -0.346 0.000 0.977 12 F CB 1.512 39.925 39.000 -0.978 0.000 1.242 12 F HN 0.602 nan 8.300 nan 0.000 0.465 13 N N 4.279 122.623 118.700 -0.592 0.000 2.754 13 N HA -0.202 4.611 4.740 0.123 0.000 0.248 13 N C 0.775 176.178 175.510 -0.178 0.000 1.093 13 N CA 1.298 54.066 53.050 -0.469 0.000 0.699 13 N CB -0.847 37.320 38.487 -0.532 0.000 1.016 13 N HN 1.594 nan 8.380 nan 0.000 0.552 14 G N -0.894 107.824 108.800 -0.136 0.000 2.176 14 G HA2 -0.299 3.734 3.960 0.123 0.000 0.253 14 G HA3 -0.299 3.734 3.960 0.123 0.000 0.253 14 G C -0.020 174.827 174.900 -0.089 0.000 0.979 14 G CA 0.897 45.941 45.100 -0.093 0.000 0.641 14 G HN 0.526 nan 8.290 nan 0.000 0.530 15 K N -0.659 119.699 120.400 -0.070 0.000 2.267 15 K HA 0.688 5.082 4.320 0.123 0.000 0.246 15 K C -0.559 175.870 176.600 -0.284 0.000 0.954 15 K CA -0.630 55.527 56.287 -0.217 0.000 0.824 15 K CB 2.079 34.413 32.500 -0.277 0.000 1.167 15 K HN 0.129 nan 8.250 nan 0.000 0.431 16 c N 2.536 120.877 118.600 -0.433 0.000 2.319 16 c HA 0.589 5.233 4.570 0.123 0.000 0.323 16 c C -0.902 173.113 174.090 -0.126 0.000 1.277 16 c CA -0.863 55.360 56.329 -0.176 0.000 1.517 16 c CB -0.872 41.529 42.510 -0.182 0.000 2.206 16 c HN 0.626 nan 8.230 nan 0.000 0.486 17 F N 1.766 122.004 119.950 0.480 0.000 2.593 17 F HA 0.789 5.388 4.527 0.119 0.000 0.320 17 F C 0.246 176.124 175.800 0.130 0.000 1.060 17 F CA -0.866 57.383 58.000 0.415 0.000 0.940 17 F CB 1.389 40.564 39.000 0.291 0.000 1.268 17 F HN 0.399 nan 8.300 nan 0.000 0.475 18 R N 1.722 122.197 120.500 -0.042 0.000 2.561 18 R HA 0.570 4.984 4.340 0.123 0.000 0.266 18 R C -2.321 173.625 176.300 -0.590 0.000 1.091 18 R CA -0.883 54.800 56.100 -0.695 0.000 0.927 18 R CB 1.870 31.058 30.300 -1.853 0.000 1.240 18 R HN 0.676 nan 8.270 nan 0.000 0.449 19 L N 4.579 125.414 121.223 -0.648 0.000 2.275 19 L HA 0.546 4.960 4.340 0.123 0.000 0.288 19 L C -1.639 174.690 176.870 -0.903 0.000 1.046 19 L CA 0.204 54.683 54.840 -0.602 0.000 0.805 19 L CB 0.749 42.512 42.059 -0.493 0.000 1.193 19 L HN 0.505 nan 8.230 nan 0.000 0.426 20 F N 4.093 123.625 119.950 -0.696 0.000 2.443 20 F HA 0.406 5.007 4.527 0.124 0.000 0.335 20 F C 1.322 176.781 175.800 -0.569 0.000 1.104 20 F CA -0.331 57.280 58.000 -0.649 0.000 1.013 20 F CB 1.244 39.710 39.000 -0.890 0.000 1.136 20 F HN 0.551 nan 8.300 nan 0.000 0.470 21 H N 0.646 119.677 119.070 -0.064 0.000 2.563 21 H HA 0.054 4.685 4.556 0.125 0.000 0.264 21 H C 0.095 175.491 175.328 0.114 0.000 0.957 21 H CA 0.113 56.150 56.048 -0.017 0.000 1.173 21 H CB 0.235 29.995 29.762 -0.003 0.000 1.420 21 H HN 0.496 nan 8.280 nan 0.000 0.551 22 N N 1.419 120.294 118.700 0.292 0.000 2.530 22 N HA -0.043 4.771 4.740 0.123 0.000 0.277 22 N C -0.682 175.085 175.510 0.428 0.000 1.168 22 N CA -0.222 53.059 53.050 0.384 0.000 0.979 22 N CB 0.721 39.392 38.487 0.307 0.000 1.141 22 N HN 0.082 nan 8.380 nan 0.000 0.459 23 H N 0.486 119.705 119.070 0.248 0.000 2.580 23 H HA 0.514 5.144 4.556 0.124 0.000 0.322 23 H C -0.397 175.066 175.328 0.226 0.000 1.082 23 H CA -0.371 55.837 56.048 0.268 0.000 1.383 23 H CB 0.784 30.674 29.762 0.213 0.000 1.450 23 H HN 0.337 nan 8.280 nan 0.000 0.505 24 L N 2.695 124.110 121.223 0.320 0.000 2.434 24 L HA 0.245 4.659 4.340 0.123 0.000 0.260 24 L C 0.233 177.211 176.870 0.180 0.000 0.983 24 L CA -0.894 54.039 54.840 0.156 0.000 0.820 24 L CB 1.678 43.725 42.059 -0.020 0.000 1.361 24 L HN 0.876 nan 8.230 nan 0.000 0.410 25 N N 0.347 119.105 118.700 0.097 0.000 2.288 25 N HA -0.003 4.811 4.740 0.123 0.000 0.237 25 N C 0.894 176.368 175.510 -0.059 0.000 1.311 25 N CA -0.382 52.730 53.050 0.104 0.000 0.909 25 N CB 0.811 39.330 38.487 0.054 0.000 1.167 25 N HN 0.498 nan 8.380 nan 0.000 0.476 26 F N 0.556 120.286 119.950 -0.368 0.000 2.069 26 F HA -0.215 4.369 4.527 0.095 0.000 0.298 26 F C 1.798 177.387 175.800 -0.350 0.000 1.113 26 F CA 1.793 59.394 58.000 -0.664 0.000 1.214 26 F CB -0.270 38.351 39.000 -0.631 0.000 0.978 26 F HN 0.500 nan 8.300 nan 0.000 0.474 27 D N 0.084 120.467 120.400 -0.028 0.000 2.123 27 D HA -0.212 4.502 4.640 0.123 0.000 0.196 27 D C 1.845 178.034 176.300 -0.185 0.000 0.992 27 D CA 1.845 55.800 54.000 -0.075 0.000 0.833 27 D CB -0.789 40.016 40.800 0.009 0.000 0.954 27 D HN 0.470 nan 8.370 nan 0.000 0.455 28 N N 0.139 118.737 118.700 -0.170 0.000 2.309 28 N HA -0.058 4.755 4.740 0.123 0.000 0.182 28 N C 1.686 177.005 175.510 -0.318 0.000 1.018 28 N CA 0.872 53.812 53.050 -0.185 0.000 0.876 28 N CB 0.076 38.493 38.487 -0.117 0.000 0.972 28 N HN 0.104 nan 8.380 nan 0.000 0.434 29 A N 1.223 123.761 122.820 -0.469 0.000 1.854 29 A HA -0.144 4.249 4.320 0.123 0.000 0.214 29 A C 2.109 179.329 177.584 -0.606 0.000 1.192 29 A CA 1.325 52.883 52.037 -0.798 0.000 0.611 29 A CB -0.529 17.973 19.000 -0.830 0.000 0.832 29 A HN 0.226 nan 8.150 nan 0.000 0.442 30 E N 0.778 120.649 120.200 -0.548 0.000 2.118 30 E HA -0.210 4.214 4.350 0.123 0.000 0.195 30 E C 1.894 178.360 176.600 -0.224 0.000 0.992 30 E CA 1.777 57.959 56.400 -0.363 0.000 0.804 30 E CB -0.391 29.072 29.700 -0.395 0.000 0.741 30 E HN 0.616 nan 8.360 nan 0.000 0.458 31 N N -0.443 118.118 118.700 -0.232 0.000 2.084 31 N HA -0.172 4.642 4.740 0.123 0.000 0.190 31 N C 1.719 177.114 175.510 -0.192 0.000 1.030 31 N CA 1.448 54.391 53.050 -0.177 0.000 0.849 31 N CB -0.231 38.165 38.487 -0.152 0.000 1.012 31 N HN 0.301 nan 8.380 nan 0.000 0.423 32 A N 0.984 123.666 122.820 -0.230 0.000 1.892 32 A HA -0.203 4.190 4.320 0.123 0.000 0.218 32 A C 2.744 180.235 177.584 -0.155 0.000 1.188 32 A CA 1.677 53.584 52.037 -0.217 0.000 0.631 32 A CB -1.124 17.735 19.000 -0.235 0.000 0.822 32 A HN 0.558 nan 8.150 nan 0.000 0.447 33 c N -1.022 117.565 118.600 -0.021 0.000 2.422 33 c HA -0.064 4.580 4.570 0.123 0.000 0.279 33 c C 2.615 176.752 174.090 0.079 0.000 1.305 33 c CA 0.932 57.385 56.329 0.206 0.000 1.757 33 c CB -1.469 41.171 42.510 0.218 0.000 1.962 33 c HN 0.561 nan 8.230 nan 0.000 0.499 34 R N 0.739 121.178 120.500 -0.103 0.000 2.328 34 R HA -0.081 4.333 4.340 0.123 0.000 0.207 34 R C 1.910 178.093 176.300 -0.195 0.000 1.056 34 R CA 0.609 56.606 56.100 -0.171 0.000 1.016 34 R CB -0.150 30.042 30.300 -0.179 0.000 0.872 34 R HN 0.620 nan 8.270 nan 0.000 0.471 35 Q N -0.364 119.246 119.800 -0.317 0.000 2.435 35 Q HA 0.024 4.438 4.340 0.123 0.000 0.207 35 Q C -0.167 175.527 176.000 -0.510 0.000 0.956 35 Q CA 0.762 56.294 55.803 -0.453 0.000 0.917 35 Q CB 0.203 28.572 28.738 -0.615 0.000 0.997 35 Q HN 0.166 nan 8.270 nan 0.000 0.497 36 F N -0.179 119.766 119.950 -0.008 0.000 2.399 36 F HA 0.637 5.232 4.527 0.114 0.000 0.334 36 F C 1.059 176.811 175.800 -0.081 0.000 1.097 36 F CA -0.658 57.333 58.000 -0.015 0.000 1.076 36 F CB 1.511 40.538 39.000 0.044 0.000 1.162 36 F HN -0.155 nan 8.300 nan 0.000 0.495 37 G N 1.783 110.628 108.800 0.076 0.000 2.921 37 G HA2 0.627 4.661 3.960 0.123 0.000 0.291 37 G HA3 0.627 4.661 3.960 0.123 0.000 0.291 37 G C -2.323 172.550 174.900 -0.046 0.000 1.370 37 G CA -0.724 44.368 45.100 -0.013 0.000 0.847 37 G HN 0.564 nan 8.290 nan 0.000 0.532 38 L N 0.035 121.226 121.223 -0.054 0.000 2.381 38 L HA 0.860 5.273 4.340 0.123 0.000 0.268 38 L C -0.724 176.118 176.870 -0.048 0.000 0.997 38 L CA -0.759 54.043 54.840 -0.064 0.000 0.818 38 L CB 1.455 43.466 42.059 -0.079 0.000 1.310 38 L HN 1.006 nan 8.230 nan 0.000 0.416 39 A N 2.371 125.166 122.820 -0.043 0.000 2.520 39 A HA 0.600 4.993 4.320 0.123 0.000 0.298 39 A C -0.336 177.233 177.584 -0.024 0.000 1.051 39 A CA -0.230 51.789 52.037 -0.030 0.000 0.690 39 A CB 1.630 20.616 19.000 -0.023 0.000 1.281 39 A HN 0.824 nan 8.150 nan 0.000 0.402 40 S N 0.153 115.843 115.700 -0.018 0.000 2.576 40 S HA 0.132 4.675 4.470 0.123 0.000 0.272 40 S C 1.163 175.759 174.600 -0.007 0.000 1.352 40 S CA 0.265 58.459 58.200 -0.010 0.000 1.021 40 S CB 0.202 63.398 63.200 -0.007 0.000 0.887 40 S HN 1.007 nan 8.310 nan 0.000 0.542 41 C N 1.830 121.129 119.300 -0.002 0.000 2.432 41 C HA 0.036 4.570 4.460 0.123 0.000 0.282 41 C C 2.724 177.713 174.990 -0.001 0.000 1.388 41 C CA 0.505 59.522 59.018 -0.001 0.000 1.777 41 C CB -2.043 25.698 27.740 0.003 0.000 1.882 41 C HN 0.993 nan 8.230 nan 0.000 0.520 42 S N -0.301 115.397 115.700 -0.002 0.000 2.593 42 S HA 0.424 4.968 4.470 0.123 0.000 0.217 42 S C 1.369 175.967 174.600 -0.004 0.000 0.966 42 S CA 0.840 59.039 58.200 -0.002 0.000 0.914 42 S CB -0.047 63.152 63.200 -0.002 0.000 0.776 42 S HN 0.914 nan 8.310 nan 0.000 0.523 43 G N 1.084 109.881 108.800 -0.006 0.000 2.428 43 G HA2 -0.157 3.877 3.960 0.123 0.000 0.199 43 G HA3 -0.157 3.877 3.960 0.123 0.000 0.199 43 G C -0.655 174.239 174.900 -0.010 0.000 1.005 43 G CA -0.246 44.850 45.100 -0.007 0.000 0.671 43 G HN 0.517 nan 8.290 nan 0.000 0.485 44 D N 1.671 122.065 120.400 -0.010 0.000 2.390 44 D HA 0.449 5.162 4.640 0.123 0.000 0.249 44 D C 0.541 176.831 176.300 -0.016 0.000 1.144 44 D CA 0.115 54.108 54.000 -0.012 0.000 0.880 44 D CB 1.524 42.318 40.800 -0.011 0.000 1.182 44 D HN 0.585 nan 8.370 nan 0.000 0.451 45 E N 2.204 122.393 120.200 -0.019 0.000 2.257 45 E HA 0.085 4.509 4.350 0.123 0.000 0.278 45 E C 0.050 176.635 176.600 -0.025 0.000 1.049 45 E CA -0.093 56.293 56.400 -0.024 0.000 0.876 45 E CB 0.420 30.104 29.700 -0.027 0.000 1.035 45 E HN 0.449 nan 8.360 nan 0.000 0.419 46 L N 3.231 124.437 121.223 -0.029 0.000 2.357 46 L HA 0.461 4.875 4.340 0.123 0.000 0.211 46 L C 0.743 177.596 176.870 -0.029 0.000 1.075 46 L CA 0.480 55.302 54.840 -0.029 0.000 0.830 46 L CB 0.074 42.111 42.059 -0.037 0.000 0.996 46 L HN 0.639 nan 8.230 nan 0.000 0.467 47 A N -1.097 121.703 122.820 -0.034 0.000 2.568 47 A HA 0.762 5.155 4.320 0.123 0.000 0.291 47 A C -1.015 176.541 177.584 -0.046 0.000 1.159 47 A CA -0.385 51.635 52.037 -0.027 0.000 0.679 47 A CB 1.294 20.282 19.000 -0.020 0.000 1.285 47 A HN -0.081 nan 8.150 nan 0.000 0.428 48 T N -0.003 114.512 114.554 -0.064 0.000 2.906 48 T HA 0.651 5.074 4.350 0.123 0.000 0.295 48 T C 0.627 175.221 174.700 -0.177 0.000 1.061 48 T CA 0.086 62.105 62.100 -0.136 0.000 1.000 48 T CB 1.627 70.362 68.868 -0.223 0.000 1.103 48 T HN 1.392 nan 8.240 nan 0.000 0.486 49 G N 0.649 109.379 108.800 -0.115 0.000 2.647 49 G HA2 0.452 4.485 3.960 0.123 0.000 0.271 49 G HA3 0.452 4.485 3.960 0.123 0.000 0.271 49 G C -0.808 173.920 174.900 -0.287 0.000 1.300 49 G CA 0.034 45.105 45.100 -0.048 0.000 0.997 49 G HN 0.774 nan 8.290 nan 0.000 0.533 50 H N -1.768 117.387 119.070 0.140 0.000 3.016 50 H HA 0.069 4.684 4.556 0.097 0.000 0.289 50 H C -0.392 175.023 175.328 0.146 0.000 1.224 50 H CA -0.729 55.380 56.048 0.103 0.000 1.485 50 H CB 0.463 30.279 29.762 0.089 0.000 1.999 50 H HN 0.398 nan 8.280 nan 0.000 0.511 51 L N 1.628 122.995 121.223 0.241 0.000 2.593 51 L HA 0.055 4.469 4.340 0.123 0.000 0.287 51 L C 1.197 178.208 176.870 0.235 0.000 1.243 51 L CA 0.151 55.122 54.840 0.218 0.000 0.890 51 L CB 0.076 42.188 42.059 0.089 0.000 1.134 51 L HN 0.712 nan 8.230 nan 0.000 0.502 52 A N 3.395 126.369 122.820 0.257 0.000 2.584 52 A HA 0.203 4.597 4.320 0.123 0.000 0.239 52 A C 0.592 178.127 177.584 -0.082 0.000 1.043 52 A CA 0.267 52.431 52.037 0.211 0.000 0.756 52 A CB -0.131 19.032 19.000 0.273 0.000 0.963 52 A HN 0.794 nan 8.150 nan 0.000 0.511 53 S N 1.542 117.028 115.700 -0.357 0.000 2.690 53 S HA 0.827 5.371 4.470 0.123 0.000 0.291 53 S C -0.407 173.636 174.600 -0.929 0.000 1.138 53 S CA -0.689 56.684 58.200 -1.379 0.000 1.013 53 S CB 1.197 63.422 63.200 -1.625 0.000 1.053 53 S HN 0.584 nan 8.310 nan 0.000 0.539 54 I N 1.114 120.965 120.570 -1.199 0.000 2.512 54 I HA 0.322 4.566 4.170 0.123 0.000 0.287 54 I C -0.843 175.077 176.117 -0.330 0.000 1.069 54 I CA -0.474 60.596 61.300 -0.384 0.000 1.056 54 I CB 1.974 40.047 38.000 0.121 0.000 1.229 54 I HN 0.831 nan 8.210 nan 0.000 0.429 55 H N 2.950 122.074 119.070 0.089 0.000 2.785 55 H HA 0.346 4.968 4.556 0.111 0.000 0.268 55 H C -0.247 175.075 175.328 -0.010 0.000 1.153 55 H CA -0.168 55.961 56.048 0.135 0.000 1.111 55 H CB 0.701 30.515 29.762 0.087 0.000 1.633 55 H HN 0.581 nan 8.280 nan 0.000 0.576 56 S N -1.363 114.177 115.700 -0.266 0.000 2.578 56 S HA 0.498 5.041 4.470 0.123 0.000 0.272 56 S C 0.830 174.966 174.600 -0.773 0.000 1.145 56 S CA -0.461 57.482 58.200 -0.428 0.000 0.835 56 S CB 1.053 64.208 63.200 -0.075 0.000 1.104 56 S HN 0.071 nan 8.310 nan 0.000 0.458 57 A N 0.802 123.265 122.820 -0.595 0.000 2.024 57 A HA -0.024 4.370 4.320 0.123 0.000 0.220 57 A C 1.703 179.217 177.584 -0.117 0.000 1.164 57 A CA 2.081 53.950 52.037 -0.281 0.000 0.643 57 A CB -0.998 17.994 19.000 -0.014 0.000 0.806 57 A HN 0.863 nan 8.150 nan 0.000 0.451 58 E N -0.294 119.874 120.200 -0.054 0.000 2.046 58 E HA -0.047 4.376 4.350 0.123 0.000 0.190 58 E C 2.302 178.858 176.600 -0.073 0.000 0.982 58 E CA 1.227 57.663 56.400 0.059 0.000 0.800 58 E CB -0.333 29.514 29.700 0.245 0.000 0.756 58 E HN 0.476 nan 8.360 nan 0.000 0.449 59 S N 0.622 116.312 115.700 -0.015 0.000 2.383 59 S HA -0.252 4.292 4.470 0.123 0.000 0.229 59 S C 1.976 176.449 174.600 -0.211 0.000 1.030 59 S CA 1.602 59.720 58.200 -0.137 0.000 1.002 59 S CB -0.232 62.992 63.200 0.039 0.000 0.829 59 S HN 0.217 nan 8.310 nan 0.000 0.467 60 Q N 1.682 121.396 119.800 -0.143 0.000 2.079 60 Q HA 0.105 4.519 4.340 0.123 0.000 0.200 60 Q C 2.008 177.896 176.000 -0.186 0.000 0.974 60 Q CA 1.797 57.559 55.803 -0.069 0.000 0.840 60 Q CB -0.696 28.101 28.738 0.099 0.000 0.898 60 Q HN 0.421 nan 8.270 nan 0.000 0.430 61 A N -0.268 122.445 122.820 -0.178 0.000 1.969 61 A HA -0.088 4.305 4.320 0.123 0.000 0.218 61 A C 2.013 179.450 177.584 -0.244 0.000 1.169 61 A CA 1.214 53.137 52.037 -0.190 0.000 0.635 61 A CB -0.970 17.970 19.000 -0.101 0.000 0.810 61 A HN 0.619 nan 8.150 nan 0.000 0.445 62 F N 0.490 120.150 119.950 -0.484 0.000 2.113 62 F HA -0.101 4.497 4.527 0.119 0.000 0.297 62 F C 1.805 177.323 175.800 -0.470 0.000 1.103 62 F CA 1.669 59.316 58.000 -0.589 0.000 1.248 62 F CB -0.169 38.116 39.000 -1.192 0.000 0.999 62 F HN 0.128 nan 8.300 nan 0.000 0.475 63 L N -0.102 120.669 121.223 -0.752 0.000 2.056 63 L HA -0.193 4.221 4.340 0.123 0.000 0.207 63 L C 2.392 178.943 176.870 -0.532 0.000 1.078 63 L CA 1.655 56.039 54.840 -0.760 0.000 0.749 63 L CB -1.196 40.569 42.059 -0.491 0.000 0.901 63 L HN 0.178 nan 8.230 nan 0.000 0.433 64 T N -0.826 113.491 114.554 -0.395 0.000 2.665 64 T HA -0.291 4.132 4.350 0.123 0.000 0.268 64 T C 1.774 176.286 174.700 -0.313 0.000 1.035 64 T CA 1.765 63.675 62.100 -0.318 0.000 1.151 64 T CB -0.199 68.481 68.868 -0.313 0.000 0.862 64 T HN 0.357 nan 8.240 nan 0.000 0.438 65 E N 0.199 120.195 120.200 -0.340 0.000 2.153 65 E HA -0.113 4.311 4.350 0.123 0.000 0.194 65 E C 2.081 178.494 176.600 -0.311 0.000 0.988 65 E CA 0.600 56.835 56.400 -0.274 0.000 0.811 65 E CB -0.138 29.431 29.700 -0.219 0.000 0.746 65 E HN 0.304 nan 8.360 nan 0.000 0.466 66 L N -0.088 120.846 121.223 -0.482 0.000 2.072 66 L HA -0.111 4.302 4.340 0.123 0.000 0.205 66 L C 2.068 178.741 176.870 -0.328 0.000 1.079 66 L CA 1.260 55.819 54.840 -0.467 0.000 0.752 66 L CB -0.309 41.309 42.059 -0.735 0.000 0.906 66 L HN -0.008 nan 8.230 nan 0.000 0.436 67 V N -0.014 119.709 119.914 -0.318 0.000 2.244 67 V HA -0.277 3.916 4.120 0.123 0.000 0.244 67 V C 2.590 178.577 176.094 -0.179 0.000 1.042 67 V CA 2.163 64.319 62.300 -0.239 0.000 1.006 67 V CB -0.679 31.012 31.823 -0.220 0.000 0.641 67 V HN 0.437 nan 8.190 nan 0.000 0.446 68 K N 0.511 120.809 120.400 -0.170 0.000 2.032 68 K HA -0.207 4.187 4.320 0.123 0.000 0.209 68 K C 2.214 178.752 176.600 -0.103 0.000 1.048 68 K CA 2.096 58.309 56.287 -0.123 0.000 0.927 68 K CB -0.636 31.794 32.500 -0.116 0.000 0.712 68 K HN 0.715 nan 8.250 nan 0.000 0.441 69 T N -1.716 112.767 114.554 -0.117 0.000 2.962 69 T HA -0.025 4.398 4.350 0.123 0.000 0.270 69 T C 1.948 176.604 174.700 -0.073 0.000 1.088 69 T CA 1.425 63.472 62.100 -0.088 0.000 1.127 69 T CB -0.007 68.809 68.868 -0.087 0.000 0.883 69 T HN -0.049 nan 8.240 nan 0.000 0.493 70 S N 0.797 116.444 115.700 -0.088 0.000 2.486 70 S HA 0.386 4.930 4.470 0.123 0.000 0.220 70 S C 0.889 175.491 174.600 0.004 0.000 1.011 70 S CA 0.095 58.267 58.200 -0.047 0.000 0.921 70 S CB -0.055 63.094 63.200 -0.085 0.000 0.785 70 S HN 0.483 nan 8.310 nan 0.000 0.517 71 L N 1.899 123.105 121.223 -0.028 0.000 2.913 71 L HA 0.273 4.687 4.340 0.123 0.000 0.283 71 L C -2.000 174.859 176.870 -0.020 0.000 1.336 71 L CA -1.102 53.735 54.840 -0.005 0.000 0.815 71 L CB 1.045 43.087 42.059 -0.027 0.000 1.188 71 L HN 0.011 nan 8.230 nan 0.000 0.551 72 P HA -0.113 nan 4.420 nan 0.000 0.219 72 P C 0.542 177.832 177.300 -0.016 0.000 1.150 72 P CA 1.117 64.201 63.100 -0.025 0.000 0.814 72 P CB 0.456 32.141 31.700 -0.025 0.000 0.787 73 D N -0.790 119.606 120.400 -0.007 0.000 2.355 73 D HA 0.076 4.789 4.640 0.123 0.000 0.218 73 D C 1.814 178.117 176.300 0.005 0.000 1.004 73 D CA 0.445 54.444 54.000 -0.001 0.000 0.880 73 D CB -0.083 40.718 40.800 0.001 0.000 0.911 73 D HN 0.253 nan 8.370 nan 0.000 0.528 74 L N 0.214 121.440 121.223 0.005 0.000 2.513 74 L HA 0.099 4.513 4.340 0.123 0.000 0.222 74 L C 0.440 177.312 176.870 0.003 0.000 1.096 74 L CA -0.118 54.728 54.840 0.011 0.000 0.857 74 L CB 0.323 42.393 42.059 0.018 0.000 1.026 74 L HN -0.107 nan 8.230 nan 0.000 0.469 75 I N 2.082 122.647 120.570 -0.008 0.000 2.752 75 I HA -0.052 4.192 4.170 0.123 0.000 0.286 75 I C 1.102 177.221 176.117 0.004 0.000 1.180 75 I CA 0.793 62.087 61.300 -0.009 0.000 1.404 75 I CB -0.473 37.515 38.000 -0.020 0.000 1.389 75 I HN 0.196 nan 8.210 nan 0.000 0.549 76 T N 2.070 116.633 114.554 0.015 0.000 2.893 76 T HA 0.568 4.992 4.350 0.123 0.000 0.279 76 T C 1.069 175.782 174.700 0.022 0.000 0.991 76 T CA -0.188 61.926 62.100 0.023 0.000 0.950 76 T CB 1.627 70.519 68.868 0.040 0.000 1.223 76 T HN 0.616 nan 8.240 nan 0.000 0.585 77 G N -1.313 107.500 108.800 0.023 0.000 3.141 77 G HA2 0.485 4.519 3.960 0.123 0.000 0.218 77 G HA3 0.485 4.519 3.960 0.123 0.000 0.218 77 G C 0.604 175.518 174.900 0.023 0.000 1.170 77 G CA 0.079 45.191 45.100 0.020 0.000 0.769 77 G HN 1.000 nan 8.290 nan 0.000 0.546 78 G N -0.283 108.535 108.800 0.030 0.000 3.271 78 G HA2 0.387 4.421 3.960 0.123 0.000 0.174 78 G HA3 0.387 4.421 3.960 0.123 0.000 0.174 78 G C 0.553 175.465 174.900 0.020 0.000 1.385 78 G CA -0.475 44.629 45.100 0.006 0.000 0.979 78 G HN 0.233 nan 8.290 nan 0.000 0.610 79 W N 0.792 122.121 121.300 0.048 0.000 2.704 79 W HA 0.577 5.311 4.660 0.123 0.000 0.266 79 W C 1.635 178.160 176.519 0.009 0.000 1.266 79 W CA 0.283 57.676 57.345 0.080 0.000 1.377 79 W CB -0.212 29.289 29.460 0.067 0.000 1.082 79 W HN 0.428 nan 8.180 nan 0.000 0.608 80 A N 2.776 125.721 122.820 0.210 0.000 2.445 80 A HA 0.332 4.726 4.320 0.123 0.000 0.242 80 A C -2.294 175.306 177.584 0.026 0.000 1.075 80 A CA -0.955 51.120 52.037 0.065 0.000 0.777 80 A CB -0.492 18.537 19.000 0.049 0.000 1.013 80 A HN -0.148 nan 8.150 nan 0.000 0.493 81 P HA 0.308 nan 4.420 nan 0.000 0.288 81 P C -1.085 176.106 177.300 -0.181 0.000 1.267 81 P CA -0.337 62.698 63.100 -0.108 0.000 0.815 81 P CB 0.855 32.494 31.700 -0.101 0.000 0.989 82 Q N 0.814 120.375 119.800 -0.399 0.000 2.241 82 Q HA 0.588 5.001 4.340 0.123 0.000 0.254 82 Q C -0.813 174.772 176.000 -0.691 0.000 0.917 82 Q CA -0.932 54.537 55.803 -0.556 0.000 0.919 82 Q CB 1.745 29.975 28.738 -0.847 0.000 1.237 82 Q HN 0.198 nan 8.270 nan 0.000 0.434 83 V N 2.519 122.213 119.914 -0.367 0.000 2.638 83 V HA 0.233 4.426 4.120 0.123 0.000 0.306 83 V C -1.077 175.019 176.094 0.004 0.000 1.052 83 V CA -0.969 61.213 62.300 -0.197 0.000 0.885 83 V CB 1.264 33.001 31.823 -0.143 0.000 0.999 83 V HN 0.648 nan 8.190 nan 0.000 0.424 84 Y N 5.115 125.553 120.300 0.231 0.000 2.610 84 Y HA 0.403 5.034 4.550 0.136 0.000 0.332 84 Y C 0.669 176.684 175.900 0.191 0.000 1.201 84 Y CA -0.016 58.250 58.100 0.277 0.000 1.465 84 Y CB 0.452 39.094 38.460 0.303 0.000 1.283 84 Y HN 0.591 nan 8.280 nan 0.000 0.563 85 I N -1.453 119.357 120.570 0.401 0.000 3.206 85 I HA 0.713 4.957 4.170 0.123 0.000 0.313 85 I C 1.017 177.360 176.117 0.376 0.000 1.103 85 I CA -1.341 60.121 61.300 0.271 0.000 0.985 85 I CB 1.980 40.035 38.000 0.093 0.000 1.240 85 I HN 0.548 nan 8.210 nan 0.000 0.464 86 G N 1.858 110.911 108.800 0.421 0.000 3.295 86 G HA2 0.177 4.210 3.960 0.123 0.000 0.231 86 G HA3 0.177 4.210 3.960 0.123 0.000 0.231 86 G C 0.173 175.401 174.900 0.547 0.000 1.277 86 G CA -0.112 45.297 45.100 0.516 0.000 1.013 86 G HN 0.513 nan 8.290 nan 0.000 0.509 87 M N 0.598 120.325 119.600 0.212 0.000 2.180 87 M HA 0.541 5.094 4.480 0.123 0.000 0.358 87 M C -0.480 175.729 176.300 -0.152 0.000 1.233 87 M CA -0.505 54.582 55.300 -0.355 0.000 1.114 87 M CB 0.807 33.002 32.600 -0.674 0.000 1.594 87 M HN -0.111 nan 8.290 nan 0.000 0.467 88 K N 3.893 124.176 120.400 -0.195 0.000 2.413 88 K HA 0.610 5.004 4.320 0.123 0.000 0.257 88 K C -1.576 174.948 176.600 -0.127 0.000 0.946 88 K CA -0.719 55.453 56.287 -0.191 0.000 0.823 88 K CB 1.880 34.297 32.500 -0.138 0.000 1.109 88 K HN 0.556 nan 8.250 nan 0.000 0.427 89 V N 3.044 122.890 119.914 -0.114 0.000 2.383 89 V HA 0.352 4.546 4.120 0.123 0.000 0.275 89 V C 0.860 176.889 176.094 -0.109 0.000 1.036 89 V CA -0.462 61.779 62.300 -0.099 0.000 0.889 89 V CB 1.055 32.799 31.823 -0.132 0.000 0.985 89 V HN 0.980 nan 8.190 nan 0.000 0.459 90 G N 3.049 111.799 108.800 -0.082 0.000 2.928 90 G HA2 0.165 4.198 3.960 0.123 0.000 0.163 90 G HA3 0.165 4.198 3.960 0.123 0.000 0.163 90 G C 1.196 176.059 174.900 -0.062 0.000 1.573 90 G CA 0.469 45.529 45.100 -0.067 0.000 1.084 90 G HN 0.591 nan 8.290 nan 0.000 0.569 91 S N -0.441 115.231 115.700 -0.045 0.000 2.402 91 S HA 0.044 4.588 4.470 0.123 0.000 0.229 91 S C 1.191 175.764 174.600 -0.045 0.000 1.021 91 S CA 1.489 59.665 58.200 -0.039 0.000 0.974 91 S CB -0.327 62.856 63.200 -0.027 0.000 0.800 91 S HN 0.922 nan 8.310 nan 0.000 0.484 92 T N -0.857 113.667 114.554 -0.049 0.000 2.907 92 T HA 0.447 4.870 4.350 0.123 0.000 0.290 92 T C 0.345 174.999 174.700 -0.076 0.000 1.066 92 T CA -0.921 61.146 62.100 -0.056 0.000 1.012 92 T CB 1.023 69.866 68.868 -0.042 0.000 1.184 92 T HN -0.203 nan 8.240 nan 0.000 0.522 93 N N 0.959 119.603 118.700 -0.093 0.000 2.309 93 N HA -0.083 4.730 4.740 0.123 0.000 0.182 93 N C 2.063 177.518 175.510 -0.092 0.000 1.018 93 N CA 1.520 54.492 53.050 -0.131 0.000 0.876 93 N CB -0.451 37.940 38.487 -0.159 0.000 0.972 93 N HN 0.797 nan 8.380 nan 0.000 0.434 94 S N -0.416 115.251 115.700 -0.055 0.000 2.481 94 S HA -0.005 4.539 4.470 0.123 0.000 0.231 94 S C 0.199 174.793 174.600 -0.010 0.000 0.996 94 S CA 0.270 58.457 58.200 -0.022 0.000 0.942 94 S CB -0.037 63.156 63.200 -0.011 0.000 0.768 94 S HN 0.021 nan 8.310 nan 0.000 0.520 95 D N 2.874 123.259 120.400 -0.025 0.000 2.508 95 D HA 0.276 4.990 4.640 0.123 0.000 0.224 95 D C -0.410 175.873 176.300 -0.028 0.000 1.171 95 D CA 0.329 54.316 54.000 -0.021 0.000 1.006 95 D CB 0.222 41.006 40.800 -0.027 0.000 1.073 95 D HN 0.556 nan 8.370 nan 0.000 0.513 96 Q N 0.786 120.577 119.800 -0.016 0.000 2.331 96 Q HA 0.471 4.885 4.340 0.123 0.000 0.267 96 Q C 0.008 175.949 176.000 -0.098 0.000 1.006 96 Q CA -0.652 55.124 55.803 -0.044 0.000 0.818 96 Q CB 2.139 30.890 28.738 0.023 0.000 1.276 96 Q HN 0.345 nan 8.270 nan 0.000 0.450 97 T N -1.709 112.749 114.554 -0.160 0.000 2.906 97 T HA 0.649 5.073 4.350 0.123 0.000 0.295 97 T C -1.135 173.430 174.700 -0.224 0.000 1.075 97 T CA -0.745 61.278 62.100 -0.128 0.000 1.005 97 T CB 1.045 69.910 68.868 -0.005 0.000 1.136 97 T HN 0.499 nan 8.240 nan 0.000 0.498 98 W N 0.943 122.280 121.300 0.061 0.000 2.551 98 W HA 0.421 5.123 4.660 0.069 0.000 0.330 98 W C 1.887 178.407 176.519 0.002 0.000 1.063 98 W CA -0.481 56.886 57.345 0.037 0.000 1.222 98 W CB 1.915 31.401 29.460 0.043 0.000 1.349 98 W HN 1.012 nan 8.180 nan 0.000 0.536 99 T N -2.713 112.016 114.554 0.291 0.000 2.821 99 T HA -0.263 4.160 4.350 0.123 0.000 0.267 99 T C 1.208 175.710 174.700 -0.331 0.000 1.046 99 T CA 1.734 63.891 62.100 0.094 0.000 1.139 99 T CB -0.330 68.656 68.868 0.197 0.000 0.871 99 T HN 0.528 nan 8.240 nan 0.000 0.454 100 D N 1.893 121.893 120.400 -0.666 0.000 2.403 100 D HA 0.094 4.808 4.640 0.123 0.000 0.227 100 D C 1.715 177.910 176.300 -0.175 0.000 0.995 100 D CA 0.820 54.335 54.000 -0.808 0.000 0.928 100 D CB -1.188 39.374 40.800 -0.396 0.000 0.887 100 D HN 0.714 nan 8.370 nan 0.000 0.529 101 G N -0.061 108.738 108.800 -0.001 0.000 2.162 101 G HA2 -0.315 3.718 3.960 0.123 0.000 0.260 101 G HA3 -0.315 3.718 3.960 0.123 0.000 0.260 101 G C 0.447 175.437 174.900 0.149 0.000 0.976 101 G CA 0.745 45.899 45.100 0.090 0.000 0.655 101 G HN 0.866 nan 8.290 nan 0.000 0.533 102 S N -0.186 115.634 115.700 0.201 0.000 2.634 102 S HA 0.695 5.238 4.470 0.123 0.000 0.261 102 S C 0.675 175.525 174.600 0.417 0.000 1.271 102 S CA 0.425 58.762 58.200 0.229 0.000 0.985 102 S CB 1.413 64.715 63.200 0.171 0.000 0.968 102 S HN 1.491 nan 8.310 nan 0.000 0.568 103 S N 0.030 115.942 115.700 0.353 0.000 2.586 103 S HA 0.426 4.969 4.470 0.123 0.000 0.274 103 S C -0.253 174.712 174.600 0.608 0.000 1.281 103 S CA -1.006 57.425 58.200 0.385 0.000 1.035 103 S CB 0.808 64.146 63.200 0.230 0.000 0.962 103 S HN 0.640 nan 8.310 nan 0.000 0.512 104 V N 3.137 123.326 119.914 0.459 0.000 2.313 104 V HA 0.167 4.360 4.120 0.123 0.000 0.252 104 V C 0.102 176.428 176.094 0.387 0.000 1.112 104 V CA -0.289 62.285 62.300 0.458 0.000 0.984 104 V CB -0.668 31.257 31.823 0.171 0.000 1.157 104 V HN 1.023 nan 8.190 nan 0.000 0.493 105 D N 1.949 122.632 120.400 0.473 0.000 2.479 105 D HA 0.088 4.802 4.640 0.123 0.000 0.218 105 D C -0.186 176.361 176.300 0.412 0.000 1.177 105 D CA -0.200 54.018 54.000 0.364 0.000 0.830 105 D CB 0.151 41.142 40.800 0.317 0.000 1.014 105 D HN 0.486 nan 8.370 nan 0.000 0.503 106 Y N 0.801 121.290 120.300 0.314 0.000 2.386 106 Y HA 0.319 4.940 4.550 0.118 0.000 0.334 106 Y C -1.562 174.463 175.900 0.209 0.000 1.002 106 Y CA -1.214 57.030 58.100 0.240 0.000 1.068 106 Y CB 1.752 40.367 38.460 0.259 0.000 1.203 106 Y HN -0.221 nan 8.280 nan 0.000 0.443 107 D N 4.314 124.426 120.400 -0.480 0.000 2.411 107 D HA 0.231 4.945 4.640 0.123 0.000 0.225 107 D C 0.445 175.948 176.300 -1.327 0.000 1.156 107 D CA 0.147 53.798 54.000 -0.581 0.000 0.874 107 D CB 1.298 41.993 40.800 -0.175 0.000 1.034 107 D HN 0.919 nan 8.370 nan 0.000 0.502 108 G N 3.116 110.642 108.800 -2.123 0.000 3.233 108 G HA2 0.017 4.050 3.960 0.123 0.000 0.234 108 G HA3 0.017 4.050 3.960 0.123 0.000 0.234 108 G C 0.216 174.088 174.900 -1.713 0.000 1.137 108 G CA -0.580 43.116 45.100 -2.341 0.000 0.763 108 G HN 0.413 nan 8.290 nan 0.000 0.549 109 W N 0.584 121.386 121.300 -0.830 0.000 2.210 109 W HA 0.376 5.107 4.660 0.117 0.000 0.330 109 W C 0.483 176.892 176.519 -0.183 0.000 1.334 109 W CA -0.892 56.320 57.345 -0.222 0.000 1.227 109 W CB 0.783 30.207 29.460 -0.061 0.000 1.178 109 W HN -0.241 nan 8.180 nan 0.000 0.560 110 V N 3.809 123.915 119.914 0.320 0.000 2.673 110 V HA -0.056 4.137 4.120 0.123 0.000 0.303 110 V C 0.611 176.800 176.094 0.159 0.000 1.046 110 V CA -0.572 61.842 62.300 0.191 0.000 1.126 110 V CB 0.166 32.205 31.823 0.360 0.000 0.934 110 V HN 0.602 nan 8.190 nan 0.000 0.487 111 S N 3.594 119.308 115.700 0.023 0.000 2.544 111 S HA 0.420 4.964 4.470 0.123 0.000 0.290 111 S C 1.202 175.849 174.600 0.078 0.000 1.276 111 S CA 0.060 58.271 58.200 0.019 0.000 1.075 111 S CB 0.576 63.752 63.200 -0.039 0.000 0.849 111 S HN 1.887 nan 8.310 nan 0.000 0.494 112 G N 1.814 110.642 108.800 0.048 0.000 2.307 112 G HA2 -0.173 3.861 3.960 0.123 0.000 0.210 112 G HA3 -0.173 3.861 3.960 0.123 0.000 0.210 112 G C -0.229 174.675 174.900 0.006 0.000 1.005 112 G CA -0.286 44.844 45.100 0.050 0.000 0.634 112 G HN 0.692 nan 8.290 nan 0.000 0.496 113 E N 2.069 122.288 120.200 0.031 0.000 2.277 113 E HA 0.508 4.931 4.350 0.123 0.000 0.274 113 E C -2.468 173.828 176.600 -0.507 0.000 1.022 113 E CA -1.722 54.609 56.400 -0.115 0.000 0.853 113 E CB 1.747 31.553 29.700 0.178 0.000 1.086 113 E HN 0.290 nan 8.360 nan 0.000 0.397 114 P HA 0.217 nan 4.420 nan 0.000 0.282 114 P C -0.039 177.051 177.300 -0.350 0.000 1.249 114 P CA -0.401 62.294 63.100 -0.676 0.000 0.806 114 P CB 0.647 31.803 31.700 -0.908 0.000 0.984 115 N N 0.563 119.118 118.700 -0.242 0.000 2.081 115 N HA 0.045 4.859 4.740 0.123 0.000 0.230 115 N C -0.463 174.967 175.510 -0.133 0.000 1.351 115 N CA -0.169 52.789 53.050 -0.154 0.000 0.840 115 N CB -0.813 37.617 38.487 -0.095 0.000 1.189 115 N HN 0.225 nan 8.380 nan 0.000 0.503 116 N N -0.104 118.488 118.700 -0.180 0.000 2.291 116 N HA 0.268 5.082 4.740 0.123 0.000 0.244 116 N C 0.396 175.803 175.510 -0.172 0.000 1.216 116 N CA -0.316 52.626 53.050 -0.180 0.000 0.879 116 N CB 1.238 39.529 38.487 -0.326 0.000 1.167 116 N HN 0.263 nan 8.380 nan 0.000 0.515 117 G N 1.407 110.121 108.800 -0.145 0.000 2.651 117 G HA2 0.260 4.293 3.960 0.123 0.000 0.260 117 G HA3 0.260 4.293 3.960 0.123 0.000 0.260 117 G C -1.852 173.017 174.900 -0.053 0.000 1.216 117 G CA -0.565 44.467 45.100 -0.114 0.000 0.913 117 G HN -0.006 nan 8.290 nan 0.000 0.535 118 P HA 0.205 nan 4.420 nan 0.000 0.276 118 P C -0.601 176.666 177.300 -0.055 0.000 1.261 118 P CA -0.604 62.463 63.100 -0.055 0.000 0.800 118 P CB 0.473 32.151 31.700 -0.037 0.000 1.066 119 N N -1.587 117.066 118.700 -0.078 0.000 2.696 119 N HA -0.113 4.701 4.740 0.123 0.000 0.256 119 N C 0.027 175.461 175.510 -0.128 0.000 1.031 119 N CA 1.030 54.024 53.050 -0.093 0.000 0.730 119 N CB -1.969 36.485 38.487 -0.055 0.000 0.894 119 N HN 0.650 nan 8.380 nan 0.000 0.544 120 S N -0.706 114.884 115.700 -0.182 0.000 2.768 120 S HA 0.820 5.364 4.470 0.123 0.000 0.300 120 S C 0.139 174.586 174.600 -0.255 0.000 1.122 120 S CA -0.906 57.147 58.200 -0.246 0.000 0.995 120 S CB 2.716 65.750 63.200 -0.277 0.000 1.195 120 S HN 0.224 nan 8.310 nan 0.000 0.547 121 R N -0.527 119.856 120.500 -0.196 0.000 2.725 121 R HA 0.573 4.987 4.340 0.123 0.000 0.277 121 R C -0.065 176.311 176.300 0.127 0.000 0.987 121 R CA -0.507 55.469 56.100 -0.206 0.000 0.901 121 R CB 1.641 31.675 30.300 -0.442 0.000 1.207 121 R HN 0.926 nan 8.270 nan 0.000 0.463 122 G N 0.114 109.019 108.800 0.176 0.000 2.444 122 G HA2 0.580 4.614 3.960 0.123 0.000 0.268 122 G HA3 0.580 4.614 3.960 0.123 0.000 0.268 122 G C -0.900 174.178 174.900 0.296 0.000 1.203 122 G CA -0.160 45.071 45.100 0.220 0.000 0.835 122 G HN 0.620 nan 8.290 nan 0.000 0.543 123 A N 1.423 124.375 122.820 0.220 0.000 2.547 123 A HA 0.607 5.001 4.320 0.123 0.000 0.297 123 A C -0.477 177.193 177.584 0.144 0.000 1.056 123 A CA -0.679 51.470 52.037 0.186 0.000 0.688 123 A CB 1.061 20.157 19.000 0.160 0.000 1.282 123 A HN 0.680 nan 8.150 nan 0.000 0.400 124 I N 1.938 122.556 120.570 0.080 0.000 2.517 124 I HA 0.294 4.538 4.170 0.123 0.000 0.285 124 I C 0.878 177.049 176.117 0.090 0.000 1.106 124 I CA 0.300 61.673 61.300 0.121 0.000 1.402 124 I CB 1.335 39.350 38.000 0.026 0.000 1.399 124 I HN 0.723 nan 8.210 nan 0.000 0.535 125 A N 5.958 128.896 122.820 0.196 0.000 2.444 125 A HA 0.604 4.997 4.320 0.123 0.000 0.332 125 A C 0.828 178.485 177.584 0.121 0.000 1.430 125 A CA -0.394 51.773 52.037 0.217 0.000 0.975 125 A CB 0.590 19.897 19.000 0.512 0.000 1.147 125 A HN 0.882 nan 8.150 nan 0.000 0.524 126 A N 2.360 125.198 122.820 0.030 0.000 2.251 126 A HA 0.459 4.853 4.320 0.123 0.000 0.209 126 A C 1.340 178.917 177.584 -0.011 0.000 1.187 126 A CA 0.639 52.661 52.037 -0.026 0.000 0.823 126 A CB -0.390 18.564 19.000 -0.077 0.000 0.846 126 A HN 1.126 nan 8.150 nan 0.000 0.486 127 G N -0.645 108.176 108.800 0.035 0.000 2.630 127 G HA2 0.210 4.244 3.960 0.123 0.000 0.236 127 G HA3 0.210 4.244 3.960 0.123 0.000 0.236 127 G C 0.123 175.026 174.900 0.005 0.000 1.248 127 G CA -0.039 45.080 45.100 0.032 0.000 0.844 127 G HN 0.200 nan 8.290 nan 0.000 0.588 128 D N -0.511 119.889 120.400 -0.001 0.000 2.265 128 D HA -0.156 4.558 4.640 0.123 0.000 0.208 128 D C 1.646 177.923 176.300 -0.039 0.000 0.977 128 D CA 1.017 55.006 54.000 -0.018 0.000 0.871 128 D CB -0.014 40.781 40.800 -0.008 0.000 0.925 128 D HN 0.539 nan 8.370 nan 0.000 0.485 129 Y N 1.075 121.261 120.300 -0.189 0.000 2.314 129 Y HA -0.151 4.472 4.550 0.122 0.000 0.293 129 Y C 2.041 177.750 175.900 -0.318 0.000 1.129 129 Y CA 1.741 59.661 58.100 -0.300 0.000 1.201 129 Y CB 0.187 38.344 38.460 -0.504 0.000 0.999 129 Y HN -0.032 nan 8.280 nan 0.000 0.541 130 S N -1.690 113.839 115.700 -0.285 0.000 2.559 130 S HA 0.258 4.802 4.470 0.123 0.000 0.226 130 S C 0.671 175.281 174.600 0.017 0.000 1.030 130 S CA -0.186 57.890 58.200 -0.207 0.000 0.956 130 S CB 0.304 63.479 63.200 -0.041 0.000 0.900 130 S HN 0.351 nan 8.310 nan 0.000 0.510 131 R N 0.968 121.449 120.500 -0.032 0.000 3.641 131 R HA -0.193 4.221 4.340 0.123 0.000 0.286 131 R C 1.201 177.379 176.300 -0.204 0.000 1.153 131 R CA 0.825 56.891 56.100 -0.056 0.000 0.775 131 R CB -2.552 27.766 30.300 0.030 0.000 1.215 131 R HN 1.217 nan 8.270 nan 0.000 0.474 132 G N -1.281 107.440 108.800 -0.131 0.000 2.241 132 G HA2 -0.358 3.675 3.960 0.123 0.000 0.244 132 G HA3 -0.358 3.675 3.960 0.123 0.000 0.244 132 G C 0.414 175.227 174.900 -0.146 0.000 0.998 132 G CA 0.282 45.271 45.100 -0.185 0.000 0.621 132 G HN 0.294 nan 8.290 nan 0.000 0.519 133 F N 0.553 120.537 119.950 0.057 0.000 2.535 133 F HA 0.481 5.080 4.527 0.121 0.000 0.332 133 F C 1.062 177.000 175.800 0.230 0.000 1.208 133 F CA -0.323 57.675 58.000 -0.004 0.000 1.330 133 F CB 0.319 39.245 39.000 -0.124 0.000 1.167 133 F HN 0.068 nan 8.300 nan 0.000 0.597 134 W N 1.176 122.648 121.300 0.287 0.000 2.315 134 W HA 0.616 5.360 4.660 0.140 0.000 0.316 134 W C -0.133 176.692 176.519 0.509 0.000 1.211 134 W CA -1.773 55.699 57.345 0.212 0.000 1.201 134 W CB -0.248 29.049 29.460 -0.270 0.000 1.184 134 W HN 0.445 nan 8.180 nan 0.000 0.544 135 A N 3.186 126.411 122.820 0.674 0.000 2.330 135 A HA 0.621 5.015 4.320 0.123 0.000 0.329 135 A C -0.508 177.377 177.584 0.502 0.000 1.135 135 A CA -0.608 51.733 52.037 0.507 0.000 0.817 135 A CB 0.915 20.027 19.000 0.187 0.000 1.269 135 A HN 0.564 nan 8.150 nan 0.000 0.469 136 D N 0.256 120.827 120.400 0.284 0.000 2.185 136 D HA 0.529 5.243 4.640 0.123 0.000 0.247 136 D C -0.089 176.177 176.300 -0.057 0.000 1.027 136 D CA -0.259 53.827 54.000 0.144 0.000 0.861 136 D CB 1.426 42.204 40.800 -0.037 0.000 1.202 136 D HN 0.902 nan 8.370 nan 0.000 0.453 137 V N -1.024 118.851 119.914 -0.065 0.000 3.165 137 V HA 0.554 4.748 4.120 0.123 0.000 0.309 137 V C -1.018 174.855 176.094 -0.368 0.000 1.267 137 V CA -1.230 60.975 62.300 -0.159 0.000 1.067 137 V CB 0.906 32.809 31.823 0.134 0.000 1.082 137 V HN 0.509 nan 8.190 nan 0.000 0.451 138 Y N 1.297 121.617 120.300 0.033 0.000 2.359 138 Y HA 0.319 4.943 4.550 0.123 0.000 0.330 138 Y C 2.077 177.989 175.900 0.021 0.000 1.143 138 Y CA 0.831 58.929 58.100 -0.003 0.000 1.318 138 Y CB 1.694 40.138 38.460 -0.026 0.000 1.234 138 Y HN 0.854 nan 8.280 nan 0.000 0.522 139 S N 0.407 116.193 115.700 0.142 0.000 2.500 139 S HA -0.215 4.328 4.470 0.123 0.000 0.239 139 S C 1.257 175.927 174.600 0.117 0.000 0.989 139 S CA 1.225 59.467 58.200 0.070 0.000 0.951 139 S CB -0.294 62.889 63.200 -0.029 0.000 0.759 139 S HN 0.887 nan 8.310 nan 0.000 0.523 140 N N 1.239 120.013 118.700 0.123 0.000 2.280 140 N HA 0.011 4.824 4.740 0.123 0.000 0.192 140 N C -0.673 174.842 175.510 0.008 0.000 1.109 140 N CA -0.252 52.832 53.050 0.057 0.000 0.855 140 N CB -0.467 38.035 38.487 0.027 0.000 0.974 140 N HN 0.351 nan 8.380 nan 0.000 0.482 141 N N 1.240 119.912 118.700 -0.046 0.000 2.458 141 N HA 0.010 4.823 4.740 0.123 0.000 0.258 141 N C -0.955 174.334 175.510 -0.369 0.000 1.219 141 N CA 0.149 52.993 53.050 -0.343 0.000 0.902 141 N CB 0.243 38.235 38.487 -0.826 0.000 1.076 141 N HN 0.199 nan 8.380 nan 0.000 0.455 142 N N 2.308 120.859 118.700 -0.248 0.000 2.420 142 N HA 0.344 5.157 4.740 0.123 0.000 0.249 142 N C -1.214 174.426 175.510 0.217 0.000 1.033 142 N CA -0.012 53.057 53.050 0.032 0.000 0.944 142 N CB 0.443 39.021 38.487 0.152 0.000 1.113 142 N HN 0.374 nan 8.380 nan 0.000 0.502 143 F N 0.176 120.220 119.950 0.156 0.000 2.620 143 F HA 0.466 5.065 4.527 0.119 0.000 0.320 143 F C 0.860 176.602 175.800 -0.096 0.000 1.069 143 F CA -1.355 56.582 58.000 -0.105 0.000 0.953 143 F CB 1.932 40.664 39.000 -0.446 0.000 1.322 143 F HN -0.023 nan 8.300 nan 0.000 0.479 144 K N 0.607 120.922 120.400 -0.140 0.000 2.156 144 K HA 0.283 4.677 4.320 0.123 0.000 0.242 144 K C -1.562 175.182 176.600 0.239 0.000 1.033 144 K CA -0.125 56.134 56.287 -0.047 0.000 0.878 144 K CB 0.591 32.919 32.500 -0.287 0.000 1.057 144 K HN 0.546 nan 8.250 nan 0.000 0.505 145 Y N -2.753 117.585 120.300 0.063 0.000 2.624 145 Y HA 0.531 5.155 4.550 0.125 0.000 0.334 145 Y C -1.277 174.711 175.900 0.146 0.000 1.155 145 Y CA -1.329 56.864 58.100 0.155 0.000 1.046 145 Y CB 0.691 39.289 38.460 0.229 0.000 1.316 145 Y HN 0.296 nan 8.280 nan 0.000 0.457 146 I N 2.532 123.265 120.570 0.272 0.000 2.378 146 I HA 0.499 4.743 4.170 0.123 0.000 0.291 146 I C -0.701 175.646 176.117 0.384 0.000 0.992 146 I CA -0.612 60.809 61.300 0.201 0.000 1.154 146 I CB 1.281 39.337 38.000 0.094 0.000 1.315 146 I HN 0.688 nan 8.210 nan 0.000 0.448 147 c N 4.825 123.701 118.600 0.460 0.000 2.364 147 c HA 0.498 5.141 4.570 0.123 0.000 0.356 147 c C 0.146 174.576 174.090 0.565 0.000 1.201 147 c CA -0.523 56.129 56.329 0.539 0.000 2.227 147 c CB 0.974 43.902 42.510 0.698 0.000 2.387 147 c HN 0.763 nan 8.230 nan 0.000 0.546 148 Q N 2.091 122.143 119.800 0.419 0.000 2.345 148 Q HA 0.746 5.160 4.340 0.123 0.000 0.268 148 Q C -1.460 174.586 176.000 0.077 0.000 1.054 148 Q CA -0.618 55.285 55.803 0.168 0.000 0.835 148 Q CB 1.104 29.827 28.738 -0.025 0.000 1.339 148 Q HN 0.682 nan 8.270 nan 0.000 0.447 149 L N 2.172 123.283 121.223 -0.186 0.000 2.439 149 L HA 0.383 4.797 4.340 0.123 0.000 0.261 149 L C -1.987 174.788 176.870 -0.158 0.000 1.153 149 L CA -2.313 52.357 54.840 -0.284 0.000 0.808 149 L CB 0.560 42.290 42.059 -0.548 0.000 1.126 149 L HN 0.579 nan 8.230 nan 0.000 0.460 150 P HA -0.083 nan 4.420 nan 0.000 0.258 150 P C -0.567 176.670 177.300 -0.104 0.000 1.187 150 P CA -0.214 62.850 63.100 -0.061 0.000 0.767 150 P CB 0.057 31.718 31.700 -0.066 0.000 0.770 151 C N 6.062 125.316 119.300 -0.077 0.000 2.627 151 C HA 0.460 4.994 4.460 0.123 0.000 0.404 151 C C 0.213 175.151 174.990 -0.087 0.000 1.340 151 C CA 0.106 59.070 59.018 -0.089 0.000 1.758 151 C CB -1.790 25.916 27.740 -0.055 0.000 2.501 151 C HN 0.532 nan 8.230 nan 0.000 0.588 152 V N 6.179 126.023 119.914 -0.115 0.000 3.012 152 V HA 0.725 4.919 4.120 0.123 0.000 0.307 152 V C -0.730 175.261 176.094 -0.171 0.000 1.166 152 V CA -0.516 61.677 62.300 -0.179 0.000 0.974 152 V CB 1.650 33.332 31.823 -0.236 0.000 1.040 152 V HN 1.001 nan 8.190 nan 0.000 0.428 153 H N 1.208 120.161 119.070 -0.194 0.000 2.946 153 H HA 0.619 5.248 4.556 0.122 0.000 0.365 153 H C -1.933 173.277 175.328 -0.197 0.000 1.197 153 H CA -0.805 55.118 56.048 -0.209 0.000 1.131 153 H CB 1.651 31.355 29.762 -0.097 0.000 1.849 153 H HN 0.622 nan 8.280 nan 0.000 0.555 154 Y N 1.250 121.602 120.300 0.086 0.000 2.346 154 Y HA 0.215 4.842 4.550 0.128 0.000 0.330 154 Y C 0.954 176.932 175.900 0.130 0.000 1.178 154 Y CA 0.138 58.264 58.100 0.042 0.000 1.331 154 Y CB 1.062 39.539 38.460 0.029 0.000 1.253 154 Y HN 0.598 nan 8.280 nan 0.000 0.529 155 T N 2.531 117.221 114.554 0.226 0.000 2.794 155 T HA 0.748 5.171 4.350 0.123 0.000 0.280 155 T C -0.742 174.024 174.700 0.109 0.000 0.987 155 T CA -0.913 61.286 62.100 0.164 0.000 0.993 155 T CB 0.674 69.600 68.868 0.097 0.000 0.939 155 T HN 0.452 nan 8.240 nan 0.000 0.449 156 L N 3.081 124.356 121.223 0.086 0.000 2.427 156 L HA 0.740 5.154 4.340 0.123 0.000 0.264 156 L C -0.361 176.529 176.870 0.034 0.000 0.989 156 L CA -0.713 54.156 54.840 0.048 0.000 0.865 156 L CB 0.857 42.939 42.059 0.039 0.000 1.209 156 L HN 0.998 nan 8.230 nan 0.000 0.430 157 E N 0.000 120.215 120.200 0.025 0.000 2.725 157 E HA 0.000 4.424 4.350 0.123 0.000 0.291 157 E CA 0.000 56.411 56.400 0.019 0.000 0.976 157 E CB 0.000 29.714 29.700 0.024 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440