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 1ya7_1_R DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.607 176.600 0.012 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.506 32.500 0.010 0.000 1.064 5 R N 1.107 121.614 120.500 0.012 0.000 2.073 5 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 5 R C 1.881 178.190 176.300 0.014 0.000 1.120 5 R CA 1.563 57.671 56.100 0.013 0.000 0.967 5 R CB -0.125 30.183 30.300 0.013 0.000 0.862 5 R HN 0.635 nan 8.270 nan 0.000 0.436 6 A N 1.411 124.239 122.820 0.013 0.000 1.933 6 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 6 A C 2.351 179.944 177.584 0.015 0.000 1.175 6 A CA 1.696 53.742 52.037 0.014 0.000 0.628 6 A CB -0.609 18.398 19.000 0.012 0.000 0.814 6 A HN 0.392 nan 8.150 nan 0.000 0.444 7 A N -0.335 122.494 122.820 0.014 0.000 1.930 7 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 7 A C 2.134 179.729 177.584 0.018 0.000 1.175 7 A CA 1.371 53.417 52.037 0.015 0.000 0.627 7 A CB -0.548 18.459 19.000 0.013 0.000 0.815 7 A HN 0.460 nan 8.150 nan 0.000 0.443 8 L N -0.264 120.970 121.223 0.018 0.000 2.046 8 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 8 L C 2.400 179.284 176.870 0.024 0.000 1.077 8 L CA 0.808 55.661 54.840 0.021 0.000 0.747 8 L CB -0.472 41.598 42.059 0.019 0.000 0.896 8 L HN 0.306 nan 8.230 nan 0.000 0.432 9 I N -0.410 120.173 120.570 0.023 0.000 2.179 9 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 9 I C 2.608 178.743 176.117 0.029 0.000 1.088 9 I CA 1.422 62.737 61.300 0.025 0.000 1.357 9 I CB -1.009 37.004 38.000 0.021 0.000 1.051 9 I HN 0.332 nan 8.210 nan 0.000 0.409 10 Q N 1.258 121.074 119.800 0.026 0.000 2.096 10 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 10 Q C 1.939 177.958 176.000 0.032 0.000 0.982 10 Q CA 2.179 57.998 55.803 0.027 0.000 0.850 10 Q CB -0.595 28.155 28.738 0.020 0.000 0.901 10 Q HN 0.534 nan 8.270 nan 0.000 0.422 11 N N -1.005 117.714 118.700 0.031 0.000 2.120 11 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 11 N C 1.621 177.164 175.510 0.055 0.000 1.024 11 N CA 1.184 54.255 53.050 0.037 0.000 0.852 11 N CB -0.219 38.287 38.487 0.032 0.000 1.003 11 N HN 0.282 nan 8.380 nan 0.000 0.424 12 L N 0.287 121.545 121.223 0.058 0.000 1.989 12 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 12 L C 2.409 179.341 176.870 0.103 0.000 1.071 12 L CA 1.497 56.384 54.840 0.078 0.000 0.749 12 L CB -0.321 41.769 42.059 0.052 0.000 0.890 12 L HN 0.328 nan 8.230 nan 0.000 0.431 13 R N -0.487 120.059 120.500 0.076 0.000 2.115 13 R HA -0.133 4.207 4.340 -0.000 0.000 0.226 13 R C 1.738 178.085 176.300 0.079 0.000 1.100 13 R CA 1.174 57.323 56.100 0.081 0.000 0.980 13 R CB -0.250 30.084 30.300 0.057 0.000 0.875 13 R HN 0.406 nan 8.270 nan 0.000 0.445 14 D N 0.189 120.623 120.400 0.057 0.000 2.178 14 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 14 D C 1.671 177.983 176.300 0.021 0.000 0.980 14 D CA 1.214 55.234 54.000 0.034 0.000 0.842 14 D CB -0.084 40.728 40.800 0.021 0.000 0.948 14 D HN 0.044 nan 8.370 nan 0.000 0.472 15 S N -0.803 114.930 115.700 0.055 0.000 2.428 15 S HA -0.076 4.394 4.470 -0.000 0.000 0.230 15 S C 0.128 174.628 174.600 -0.167 0.000 1.014 15 S CA 0.509 58.705 58.200 -0.006 0.000 0.957 15 S CB 0.070 63.349 63.200 0.132 0.000 0.784 15 S HN 0.270 nan 8.310 nan 0.000 0.499 16 Y N 1.410 121.713 120.300 0.005 0.000 2.400 16 Y HA 0.339 4.889 4.550 -0.000 0.000 0.335 16 Y C 0.344 176.253 175.900 0.014 0.000 1.066 16 Y CA -1.016 57.086 58.100 0.003 0.000 1.285 16 Y CB 0.996 39.458 38.460 0.003 0.000 1.103 16 Y HN 0.025 nan 8.280 nan 0.000 0.490 17 T N -2.655 111.952 114.554 0.087 0.000 2.905 17 T HA 0.284 4.634 4.350 -0.000 0.000 0.283 17 T C 1.070 175.823 174.700 0.089 0.000 1.031 17 T CA -0.619 61.528 62.100 0.078 0.000 1.002 17 T CB 1.680 70.569 68.868 0.035 0.000 1.200 17 T HN 0.421 nan 8.240 nan 0.000 0.560 18 E N 0.640 120.899 120.200 0.098 0.000 2.187 18 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 18 E C 1.812 178.454 176.600 0.070 0.000 1.004 18 E CA 2.460 58.928 56.400 0.113 0.000 0.813 18 E CB -1.190 28.559 29.700 0.081 0.000 0.736 18 E HN 0.739 nan 8.360 nan 0.000 0.468 19 T N -0.328 114.244 114.554 0.030 0.000 2.746 19 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 19 T C 1.993 176.695 174.700 0.003 0.000 1.039 19 T CA 1.412 63.532 62.100 0.032 0.000 1.142 19 T CB -0.421 68.448 68.868 0.000 0.000 0.866 19 T HN 0.160 nan 8.240 nan 0.000 0.444 20 S N 1.972 117.655 115.700 -0.028 0.000 2.359 20 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 20 S C 2.557 177.090 174.600 -0.112 0.000 1.035 20 S CA 1.559 59.712 58.200 -0.077 0.000 1.018 20 S CB -0.461 62.700 63.200 -0.063 0.000 0.876 20 S HN 0.763 nan 8.310 nan 0.000 0.448 21 S N 1.248 116.905 115.700 -0.072 0.000 2.395 21 S HA 0.031 4.501 4.470 -0.000 0.000 0.225 21 S C 1.632 176.005 174.600 -0.378 0.000 1.027 21 S CA 0.434 58.503 58.200 -0.219 0.000 0.965 21 S CB -0.731 62.421 63.200 -0.079 0.000 0.812 21 S HN 0.392 nan 8.310 nan 0.000 0.482 22 F N 3.524 123.282 119.950 -0.320 0.000 2.095 22 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 22 F C 2.566 178.177 175.800 -0.316 0.000 1.104 22 F CA 0.647 58.456 58.000 -0.317 0.000 1.232 22 F CB -1.130 37.744 39.000 -0.209 0.000 0.987 22 F HN 0.271 nan 8.300 nan 0.000 0.475 23 A N -0.168 122.444 122.820 -0.347 0.000 1.917 23 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 23 A C 2.391 179.697 177.584 -0.463 0.000 1.182 23 A CA 2.150 53.941 52.037 -0.410 0.000 0.633 23 A CB -1.448 17.407 19.000 -0.242 0.000 0.819 23 A HN 0.284 nan 8.150 nan 0.000 0.448 24 V N 0.483 120.090 119.914 -0.512 0.000 2.287 24 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 24 V C 2.448 178.023 176.094 -0.864 0.000 1.053 24 V CA 1.868 63.736 62.300 -0.721 0.000 1.027 24 V CB -0.624 30.668 31.823 -0.884 0.000 0.646 24 V HN 0.533 nan 8.190 nan 0.000 0.447 25 I N -0.111 119.996 120.570 -0.772 0.000 2.226 25 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 25 I C 2.536 178.438 176.117 -0.358 0.000 1.100 25 I CA 1.572 62.546 61.300 -0.544 0.000 1.374 25 I CB -1.184 36.532 38.000 -0.473 0.000 1.057 25 I HN 0.478 nan 8.210 nan 0.000 0.413 26 E N 0.397 120.273 120.200 -0.539 0.000 2.077 26 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 26 E C 2.023 178.487 176.600 -0.225 0.000 0.989 26 E CA 1.476 57.613 56.400 -0.438 0.000 0.800 26 E CB -0.044 29.283 29.700 -0.621 0.000 0.746 26 E HN 0.400 nan 8.360 nan 0.000 0.452 27 E N 0.318 120.383 120.200 -0.225 0.000 2.077 27 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 27 E C 1.595 178.254 176.600 0.097 0.000 0.989 27 E CA 1.277 57.626 56.400 -0.084 0.000 0.800 27 E CB -0.243 29.389 29.700 -0.115 0.000 0.746 27 E HN 0.264 nan 8.360 nan 0.000 0.452 28 W N 0.459 121.680 121.300 -0.132 0.000 2.388 28 W HA 0.168 4.828 4.660 0.000 0.000 0.294 28 W C 2.395 178.868 176.519 -0.076 0.000 1.212 28 W CA 1.080 58.367 57.345 -0.097 0.000 1.271 28 W CB -1.140 28.261 29.460 -0.098 0.000 1.126 28 W HN 0.267 nan 8.180 nan 0.000 0.535 29 A N -0.611 122.295 122.820 0.144 0.000 2.121 29 A HA 0.244 4.564 4.320 -0.000 0.000 0.218 29 A C 1.855 179.461 177.584 0.036 0.000 1.154 29 A CA 2.019 54.100 52.037 0.073 0.000 0.679 29 A CB -0.518 18.505 19.000 0.038 0.000 0.795 29 A HN 0.103 nan 8.150 nan 0.000 0.458 30 A N -1.550 121.286 122.820 0.026 0.000 2.336 30 A HA 0.521 4.841 4.320 -0.000 0.000 0.212 30 A C 2.190 179.783 177.584 0.013 0.000 2.317 30 A CA 0.876 52.917 52.037 0.008 0.000 1.564 30 A CB -1.198 17.793 19.000 -0.015 0.000 1.096 30 A HN 0.692 nan 8.150 nan 0.000 0.441 31 G N -0.445 108.361 108.800 0.010 0.000 2.505 31 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 31 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 31 G C 1.435 176.348 174.900 0.022 0.000 1.145 31 G CA 2.170 47.277 45.100 0.013 0.000 0.761 31 G HN 0.494 nan 8.290 nan 0.000 0.571 32 T N 1.021 115.604 114.554 0.049 0.000 2.737 32 T HA 0.009 4.359 4.350 -0.000 0.000 0.265 32 T C 2.449 177.132 174.700 -0.029 0.000 1.038 32 T CA 0.954 63.066 62.100 0.019 0.000 1.144 32 T CB -0.204 68.690 68.868 0.044 0.000 0.866 32 T HN 0.163 nan 8.240 nan 0.000 0.434 33 L N 0.683 121.894 121.223 -0.021 0.000 2.131 33 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 33 L C 2.829 179.690 176.870 -0.014 0.000 1.092 33 L CA 1.289 56.111 54.840 -0.029 0.000 0.759 33 L CB -0.511 41.537 42.059 -0.017 0.000 0.903 33 L HN 0.314 nan 8.230 nan 0.000 0.435 34 Q N -0.392 119.405 119.800 -0.005 0.000 2.020 34 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 34 Q C 2.126 178.127 176.000 0.000 0.000 0.982 34 Q CA 1.761 57.563 55.803 -0.001 0.000 0.838 34 Q CB -0.117 28.621 28.738 0.001 0.000 0.899 34 Q HN 0.294 nan 8.270 nan 0.000 0.423 35 E N 1.073 121.274 120.200 0.001 0.000 2.085 35 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 35 E C 1.642 178.249 176.600 0.012 0.000 0.994 35 E CA 1.336 57.739 56.400 0.005 0.000 0.801 35 E CB -0.272 29.429 29.700 0.003 0.000 0.743 35 E HN 0.374 nan 8.360 nan 0.000 0.453 36 I N 0.394 120.966 120.570 0.003 0.000 2.163 36 I HA -0.257 3.912 4.170 -0.000 0.000 0.243 36 I C 2.641 178.768 176.117 0.017 0.000 1.085 36 I CA 1.693 63.004 61.300 0.019 0.000 1.347 36 I CB -0.398 37.598 38.000 -0.007 0.000 1.044 36 I HN 0.260 nan 8.210 nan 0.000 0.408 37 E N 0.935 121.136 120.200 0.003 0.000 2.051 37 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 37 E C 2.259 178.861 176.600 0.002 0.000 0.991 37 E CA 1.305 57.704 56.400 -0.001 0.000 0.799 37 E CB -0.276 29.422 29.700 -0.004 0.000 0.748 37 E HN 0.535 nan 8.360 nan 0.000 0.449 38 G N 1.608 110.412 108.800 0.007 0.000 2.599 38 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.219 38 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.219 38 G C 1.561 176.470 174.900 0.015 0.000 1.193 38 G CA 1.468 46.574 45.100 0.010 0.000 0.778 38 G HN 0.281 nan 8.290 nan 0.000 0.589 39 I N 1.589 122.176 120.570 0.028 0.000 2.264 39 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 39 I C 3.296 179.415 176.117 0.004 0.000 1.111 39 I CA 1.037 62.359 61.300 0.037 0.000 1.382 39 I CB -0.295 37.764 38.000 0.097 0.000 1.060 39 I HN 0.264 nan 8.210 nan 0.000 0.418 40 A N 0.836 123.652 122.820 -0.007 0.000 1.902 40 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 40 A C 2.332 179.899 177.584 -0.028 0.000 1.181 40 A CA 1.821 53.838 52.037 -0.034 0.000 0.623 40 A CB -0.446 18.535 19.000 -0.031 0.000 0.818 40 A HN 0.328 nan 8.150 nan 0.000 0.443 41 K N -0.399 119.994 120.400 -0.013 0.000 2.025 41 K HA -0.001 4.319 4.320 -0.000 0.000 0.207 41 K C 2.323 178.922 176.600 -0.001 0.000 1.049 41 K CA 1.108 57.391 56.287 -0.007 0.000 0.933 41 K CB -0.365 32.134 32.500 -0.002 0.000 0.714 41 K HN 0.417 nan 8.250 nan 0.000 0.438 42 A N 1.350 124.171 122.820 0.002 0.000 1.948 42 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 42 A C 2.308 179.895 177.584 0.005 0.000 1.177 42 A CA 2.126 54.167 52.037 0.006 0.000 0.636 42 A CB -0.744 18.262 19.000 0.009 0.000 0.815 42 A HN 0.374 nan 8.150 nan 0.000 0.449 43 A N -0.550 122.265 122.820 -0.009 0.000 1.930 43 A HA 0.317 4.637 4.320 -0.000 0.000 0.215 43 A C 2.477 180.070 177.584 0.015 0.000 1.176 43 A CA 1.622 53.652 52.037 -0.012 0.000 0.632 43 A CB -0.904 18.061 19.000 -0.059 0.000 0.819 43 A HN 1.016 nan 8.150 nan 0.000 0.445 44 A N 0.186 123.004 122.820 -0.004 0.000 1.902 44 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 44 A C 1.908 179.526 177.584 0.057 0.000 1.181 44 A CA 1.720 53.762 52.037 0.010 0.000 0.623 44 A CB -0.548 18.443 19.000 -0.015 0.000 0.818 44 A HN 0.630 nan 8.150 nan 0.000 0.443 45 E N -0.353 119.869 120.200 0.038 0.000 2.051 45 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 45 E C 2.294 178.924 176.600 0.049 0.000 0.991 45 E CA 1.005 57.428 56.400 0.039 0.000 0.799 45 E CB -0.292 29.422 29.700 0.023 0.000 0.748 45 E HN 0.617 nan 8.360 nan 0.000 0.449 46 A N 1.078 123.928 122.820 0.050 0.000 2.015 46 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 46 A C 1.995 179.619 177.584 0.066 0.000 1.163 46 A CA 1.282 53.347 52.037 0.047 0.000 0.646 46 A CB -0.604 18.415 19.000 0.032 0.000 0.806 46 A HN 0.325 nan 8.150 nan 0.000 0.448 47 H N -0.255 118.814 119.070 -0.002 0.000 2.428 47 H HA -0.057 4.499 4.556 0.000 0.000 0.296 47 H C 2.211 177.542 175.328 0.005 0.000 1.062 47 H CA 1.464 57.512 56.048 -0.001 0.000 1.350 47 H CB -0.210 29.542 29.762 -0.016 0.000 1.403 47 H HN 0.427 nan 8.280 nan 0.000 0.533 48 G N 0.545 109.397 108.800 0.087 0.000 2.433 48 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 48 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 48 G C 1.899 176.793 174.900 -0.011 0.000 1.186 48 G CA 1.181 46.305 45.100 0.039 0.000 0.779 48 G HN 0.319 nan 8.290 nan 0.000 0.543 49 V N 1.395 121.311 119.914 0.004 0.000 2.252 49 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 49 V C 2.817 178.914 176.094 0.005 0.000 1.056 49 V CA 1.923 64.229 62.300 0.010 0.000 1.022 49 V CB -0.535 31.301 31.823 0.022 0.000 0.641 49 V HN 0.402 nan 8.190 nan 0.000 0.445 50 I N -0.496 120.061 120.570 -0.022 0.000 2.226 50 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 50 I C 2.758 178.820 176.117 -0.092 0.000 1.100 50 I CA 1.778 63.064 61.300 -0.024 0.000 1.374 50 I CB -0.489 37.469 38.000 -0.071 0.000 1.057 50 I HN 0.202 nan 8.210 nan 0.000 0.413 51 R N 1.242 121.632 120.500 -0.183 0.000 2.105 51 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 51 R C 1.076 177.342 176.300 -0.057 0.000 1.135 51 R CA 1.526 57.535 56.100 -0.152 0.000 0.967 51 R CB -0.169 30.043 30.300 -0.145 0.000 0.861 51 R HN 0.389 nan 8.270 nan 0.000 0.442 52 N N 0.580 119.265 118.700 -0.025 0.000 2.375 52 N HA 0.038 4.778 4.740 -0.000 0.000 0.220 52 N C -0.907 174.621 175.510 0.029 0.000 1.170 52 N CA 0.287 53.339 53.050 0.003 0.000 0.833 52 N CB 0.935 39.426 38.487 0.007 0.000 1.069 52 N HN 0.028 nan 8.380 nan 0.000 0.479 53 S N -0.383 115.349 115.700 0.053 0.000 2.521 53 S HA 0.415 4.885 4.470 -0.000 0.000 0.295 53 S C 0.003 174.701 174.600 0.163 0.000 1.098 53 S CA -0.689 57.585 58.200 0.123 0.000 0.999 53 S CB 2.401 65.735 63.200 0.223 0.000 1.034 53 S HN 0.000 nan 8.310 nan 0.000 0.483 54 T N 2.839 117.487 114.554 0.157 0.000 2.875 54 T HA 0.488 4.838 4.350 -0.000 0.000 0.284 54 T C -1.214 173.653 174.700 0.278 0.000 0.995 54 T CA -0.216 61.986 62.100 0.171 0.000 1.060 54 T CB 0.300 69.219 68.868 0.086 0.000 0.967 54 T HN 0.421 nan 8.240 nan 0.000 0.476 55 Y N 0.991 121.290 120.300 -0.003 0.000 2.352 55 Y HA 0.635 5.184 4.550 -0.001 0.000 0.339 55 Y C 0.693 176.592 175.900 -0.001 0.000 0.992 55 Y CA -0.815 57.285 58.100 -0.001 0.000 1.100 55 Y CB 1.745 40.206 38.460 0.002 0.000 1.192 55 Y HN 0.874 nan 8.280 nan 0.000 0.458 56 G N 1.900 110.720 108.800 0.033 0.000 3.013 56 G HA2 0.339 4.299 3.960 -0.000 0.000 0.278 56 G HA3 0.339 4.299 3.960 -0.000 0.000 0.278 56 G C 0.336 175.234 174.900 -0.004 0.000 1.353 56 G CA -1.000 44.111 45.100 0.020 0.000 1.043 56 G HN 0.675 nan 8.290 nan 0.000 0.523 57 R N -1.313 119.186 120.500 -0.002 0.000 2.285 57 R HA 0.120 4.460 4.340 -0.000 0.000 0.213 57 R C 2.005 178.284 176.300 -0.034 0.000 1.068 57 R CA 1.753 57.848 56.100 -0.007 0.000 1.004 57 R CB -0.272 30.027 30.300 -0.001 0.000 0.873 57 R HN 0.374 nan 8.270 nan 0.000 0.467 58 A N 0.754 123.541 122.820 -0.055 0.000 2.015 58 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 58 A C 1.788 179.304 177.584 -0.113 0.000 1.163 58 A CA 0.993 52.986 52.037 -0.073 0.000 0.646 58 A CB -0.139 18.817 19.000 -0.073 0.000 0.806 58 A HN 0.370 nan 8.150 nan 0.000 0.448 59 Q N -0.566 119.127 119.800 -0.179 0.000 2.297 59 Q HA 0.181 4.521 4.340 -0.000 0.000 0.204 59 Q C 1.972 177.908 176.000 -0.107 0.000 0.962 59 Q CA 1.229 56.872 55.803 -0.268 0.000 0.879 59 Q CB -0.488 27.827 28.738 -0.705 0.000 0.947 59 Q HN 0.639 nan 8.270 nan 0.000 0.462 60 A N -0.153 122.638 122.820 -0.048 0.000 2.169 60 A HA -0.030 4.290 4.320 -0.000 0.000 0.212 60 A C 1.530 179.097 177.584 -0.028 0.000 1.153 60 A CA 0.567 52.595 52.037 -0.015 0.000 0.756 60 A CB 0.015 19.017 19.000 0.003 0.000 0.813 60 A HN 0.270 nan 8.150 nan 0.000 0.471 61 E N -0.776 119.400 120.200 -0.040 0.000 2.400 61 E HA 0.091 4.441 4.350 -0.000 0.000 0.195 61 E C 0.477 177.058 176.600 -0.033 0.000 1.012 61 E CA 0.279 56.658 56.400 -0.034 0.000 0.875 61 E CB 0.311 29.990 29.700 -0.034 0.000 0.859 61 E HN 0.307 nan 8.360 nan 0.000 0.498 62 K N 0.388 120.765 120.400 -0.039 0.000 2.464 62 K HA 0.321 4.641 4.320 -0.000 0.000 0.253 62 K C -1.284 175.306 176.600 -0.017 0.000 0.933 62 K CA -0.423 55.847 56.287 -0.029 0.000 0.801 62 K CB 2.196 34.676 32.500 -0.033 0.000 1.271 62 K HN -0.184 nan 8.250 nan 0.000 0.430 63 S N 3.872 119.572 115.700 -0.000 0.000 2.439 63 S HA 0.303 4.773 4.470 -0.000 0.000 0.282 63 S C -2.464 172.172 174.600 0.060 0.000 1.170 63 S CA -1.252 56.967 58.200 0.032 0.000 1.054 63 S CB 0.740 63.956 63.200 0.027 0.000 0.956 63 S HN 0.329 nan 8.310 nan 0.000 0.490 64 P HA 0.098 nan 4.420 nan 0.000 0.264 64 P C 0.591 177.931 177.300 0.066 0.000 1.229 64 P CA -0.011 63.132 63.100 0.073 0.000 0.780 64 P CB 0.399 32.160 31.700 0.102 0.000 0.808 65 E N 3.022 123.246 120.200 0.039 0.000 2.153 65 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 65 E C 1.538 178.153 176.600 0.023 0.000 0.988 65 E CA 0.930 57.349 56.400 0.032 0.000 0.811 65 E CB 0.186 29.898 29.700 0.021 0.000 0.746 65 E HN 0.504 nan 8.360 nan 0.000 0.466 66 Q N 0.206 120.018 119.800 0.019 0.000 2.119 66 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 66 Q C 2.276 178.272 176.000 -0.006 0.000 0.972 66 Q CA 0.923 56.732 55.803 0.011 0.000 0.847 66 Q CB 0.080 28.827 28.738 0.014 0.000 0.903 66 Q HN 0.347 nan 8.270 nan 0.000 0.433 67 L N 0.331 121.542 121.223 -0.020 0.000 2.044 67 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 67 L C 2.491 179.284 176.870 -0.129 0.000 1.075 67 L CA 0.890 55.667 54.840 -0.105 0.000 0.747 67 L CB -0.748 41.197 42.059 -0.190 0.000 0.903 67 L HN 0.313 nan 8.230 nan 0.000 0.435 68 L N 0.133 121.326 121.223 -0.050 0.000 2.081 68 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 68 L C 2.652 179.524 176.870 0.003 0.000 1.080 68 L CA 1.463 56.302 54.840 -0.002 0.000 0.754 68 L CB -1.271 40.824 42.059 0.061 0.000 0.893 68 L HN 0.330 nan 8.230 nan 0.000 0.433 69 G N -0.454 108.348 108.800 0.004 0.000 2.403 69 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 69 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 69 G C 1.591 176.502 174.900 0.018 0.000 1.154 69 G CA 0.696 45.805 45.100 0.015 0.000 0.784 69 G HN 0.177 nan 8.290 nan 0.000 0.538 70 V N 1.109 121.024 119.914 0.002 0.000 2.261 70 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 70 V C 2.910 179.030 176.094 0.044 0.000 1.047 70 V CA 1.517 63.824 62.300 0.012 0.000 1.015 70 V CB -0.541 31.273 31.823 -0.016 0.000 0.642 70 V HN 0.325 nan 8.190 nan 0.000 0.446 71 L N -0.314 120.919 121.223 0.016 0.000 2.083 71 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 71 L C 2.651 179.585 176.870 0.108 0.000 1.083 71 L CA 1.827 56.709 54.840 0.071 0.000 0.752 71 L CB -0.594 41.469 42.059 0.007 0.000 0.899 71 L HN 0.383 nan 8.230 nan 0.000 0.433 72 Q N 0.527 120.368 119.800 0.068 0.000 2.020 72 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 72 Q C 2.288 178.326 176.000 0.063 0.000 0.982 72 Q CA 1.704 57.543 55.803 0.061 0.000 0.838 72 Q CB -0.169 28.596 28.738 0.046 0.000 0.899 72 Q HN 0.204 nan 8.270 nan 0.000 0.423 73 R N -1.262 119.279 120.500 0.068 0.000 2.096 73 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 73 R C 2.219 178.573 176.300 0.090 0.000 1.139 73 R CA 1.722 57.862 56.100 0.068 0.000 0.952 73 R CB -0.561 29.778 30.300 0.066 0.000 0.854 73 R HN 0.436 nan 8.270 nan 0.000 0.436 74 Y N 1.231 121.531 120.300 -0.001 0.000 2.128 74 Y HA -0.305 4.245 4.550 -0.000 0.000 0.284 74 Y C 2.431 178.327 175.900 -0.005 0.000 1.154 74 Y CA 2.216 60.312 58.100 -0.007 0.000 1.149 74 Y CB -0.488 37.968 38.460 -0.007 0.000 0.976 74 Y HN 0.180 nan 8.280 nan 0.000 0.505 75 Q N -0.112 119.653 119.800 -0.058 0.000 2.061 75 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 75 Q C 1.737 177.685 176.000 -0.086 0.000 0.984 75 Q CA 2.155 57.882 55.803 -0.125 0.000 0.846 75 Q CB -0.186 28.537 28.738 -0.026 0.000 0.902 75 Q HN 0.460 nan 8.270 nan 0.000 0.421 76 D N 0.211 120.603 120.400 -0.013 0.000 2.144 76 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 76 D C 1.850 178.148 176.300 -0.002 0.000 0.984 76 D CA 0.876 54.903 54.000 0.046 0.000 0.834 76 D CB -0.188 40.640 40.800 0.046 0.000 0.955 76 D HN 0.270 nan 8.370 nan 0.000 0.465 77 L N 0.232 121.411 121.223 -0.074 0.000 2.005 77 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 77 L C 2.248 179.025 176.870 -0.155 0.000 1.072 77 L CA 1.544 56.319 54.840 -0.108 0.000 0.744 77 L CB -0.496 41.496 42.059 -0.111 0.000 0.895 77 L HN 0.021 nan 8.230 nan 0.000 0.433 78 C N -0.171 118.959 119.300 -0.283 0.000 2.401 78 C HA -0.262 4.198 4.460 -0.000 0.000 0.276 78 C C 2.720 177.688 174.990 -0.037 0.000 1.233 78 C CA 1.345 60.213 59.018 -0.250 0.000 1.753 78 C CB -1.615 25.874 27.740 -0.418 0.000 2.029 78 C HN 0.733 nan 8.230 nan 0.000 0.478 79 H N 0.913 119.913 119.070 -0.117 0.000 2.319 79 H HA -0.136 4.420 4.556 0.000 0.000 0.299 79 H C 1.887 177.250 175.328 0.058 0.000 1.092 79 H CA 1.792 57.817 56.048 -0.038 0.000 1.302 79 H CB -0.152 29.580 29.762 -0.049 0.000 1.373 79 H HN 0.452 nan 8.280 nan 0.000 0.497 80 N N 0.516 119.137 118.700 -0.131 0.000 2.188 80 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 80 N C 2.175 177.721 175.510 0.060 0.000 1.018 80 N CA 1.037 54.005 53.050 -0.137 0.000 0.858 80 N CB -0.337 38.091 38.487 -0.099 0.000 0.989 80 N HN 0.209 nan 8.380 nan 0.000 0.426 81 V N 0.895 120.856 119.914 0.078 0.000 2.307 81 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 81 V C 2.054 178.287 176.094 0.231 0.000 1.045 81 V CA 1.313 63.697 62.300 0.140 0.000 1.024 81 V CB -0.763 30.979 31.823 -0.136 0.000 0.651 81 V HN 0.218 nan 8.190 nan 0.000 0.449 82 Y N 0.472 120.809 120.300 0.060 0.000 2.081 82 Y HA -0.368 4.182 4.550 0.000 0.000 0.280 82 Y C 2.646 178.613 175.900 0.111 0.000 1.163 82 Y CA 2.330 60.481 58.100 0.085 0.000 1.135 82 Y CB -0.620 37.883 38.460 0.073 0.000 0.970 82 Y HN 0.249 nan 8.280 nan 0.000 0.498 83 C N 0.178 119.646 119.300 0.279 0.000 2.425 83 C HA -0.193 4.267 4.460 -0.000 0.000 0.277 83 C C 2.581 177.611 174.990 0.066 0.000 1.280 83 C CA 1.395 60.515 59.018 0.170 0.000 1.744 83 C CB -1.169 26.643 27.740 0.119 0.000 1.989 83 C HN 0.647 nan 8.230 nan 0.000 0.491 84 Q N 0.634 120.490 119.800 0.093 0.000 2.083 84 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 84 Q C 2.539 178.520 176.000 -0.031 0.000 0.969 84 Q CA 1.513 57.327 55.803 0.019 0.000 0.838 84 Q CB -0.331 28.463 28.738 0.093 0.000 0.900 84 Q HN 0.709 nan 8.270 nan 0.000 0.436 85 A N 1.423 124.345 122.820 0.169 0.000 1.908 85 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 85 A C 1.913 179.461 177.584 -0.060 0.000 1.181 85 A CA 1.453 53.560 52.037 0.116 0.000 0.627 85 A CB -0.367 18.716 19.000 0.138 0.000 0.818 85 A HN 0.220 nan 8.150 nan 0.000 0.445 86 E N -0.605 119.516 120.200 -0.131 0.000 2.204 86 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 86 E C 2.071 178.624 176.600 -0.079 0.000 0.989 86 E CA 1.437 57.757 56.400 -0.132 0.000 0.824 86 E CB -0.606 29.008 29.700 -0.143 0.000 0.756 86 E HN 0.608 nan 8.360 nan 0.000 0.477 87 T N 1.725 116.257 114.554 -0.036 0.000 2.674 87 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 87 T C 2.104 176.800 174.700 -0.005 0.000 1.039 87 T CA 0.986 63.108 62.100 0.037 0.000 1.150 87 T CB -0.192 68.696 68.868 0.033 0.000 0.864 87 T HN 0.134 nan 8.240 nan 0.000 0.427 88 I N 0.774 121.295 120.570 -0.082 0.000 2.163 88 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 88 I C 2.787 178.905 176.117 0.002 0.000 1.085 88 I CA 1.415 62.680 61.300 -0.058 0.000 1.347 88 I CB -0.487 37.434 38.000 -0.132 0.000 1.044 88 I HN 0.157 nan 8.210 nan 0.000 0.408 89 R N 0.356 120.842 120.500 -0.023 0.000 2.083 89 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 89 R C 2.382 178.659 176.300 -0.038 0.000 1.137 89 R CA 2.006 58.096 56.100 -0.016 0.000 0.951 89 R CB -0.894 29.385 30.300 -0.035 0.000 0.851 89 R HN 0.364 nan 8.270 nan 0.000 0.434 90 T N 1.186 115.681 114.554 -0.099 0.000 2.635 90 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 90 T C 2.065 176.711 174.700 -0.089 0.000 1.040 90 T CA 1.628 63.615 62.100 -0.188 0.000 1.156 90 T CB -0.308 68.264 68.868 -0.492 0.000 0.863 90 T HN -0.001 nan 8.240 nan 0.000 0.430 91 V N 1.269 121.187 119.914 0.007 0.000 2.282 91 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 91 V C 2.339 178.475 176.094 0.070 0.000 1.057 91 V CA 1.756 64.112 62.300 0.092 0.000 1.032 91 V CB -0.604 31.305 31.823 0.143 0.000 0.645 91 V HN 0.501 nan 8.190 nan 0.000 0.447 92 I N 0.025 120.630 120.570 0.059 0.000 2.277 92 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 92 I C 2.630 178.753 176.117 0.011 0.000 1.094 92 I CA 1.292 62.617 61.300 0.042 0.000 1.393 92 I CB -0.647 37.383 38.000 0.049 0.000 1.078 92 I HN 0.255 nan 8.210 nan 0.000 0.417 93 A N 1.596 124.419 122.820 0.006 0.000 1.972 93 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 93 A C 2.234 179.818 177.584 0.001 0.000 1.169 93 A CA 1.509 53.548 52.037 0.004 0.000 0.635 93 A CB -0.907 18.092 19.000 -0.002 0.000 0.810 93 A HN 0.628 nan 8.150 nan 0.000 0.446 94 I N -4.626 115.940 120.570 -0.005 0.000 3.564 94 I HA 0.130 4.300 4.170 -0.000 0.000 0.294 94 I C 1.447 177.573 176.117 0.015 0.000 1.289 94 I CA 0.692 61.994 61.300 0.004 0.000 1.325 94 I CB -0.071 37.930 38.000 0.002 0.000 1.039 94 I HN 0.109 nan 8.210 nan 0.000 0.474 95 R N 0.516 121.023 120.500 0.011 0.000 2.509 95 R HA 0.448 4.788 4.340 -0.000 0.000 0.297 95 R C 0.343 176.635 176.300 -0.015 0.000 0.951 95 R CA -0.422 55.681 56.100 0.006 0.000 1.103 95 R CB 0.706 31.015 30.300 0.014 0.000 1.283 95 R HN 0.273 nan 8.270 nan 0.000 0.534 96 I N 4.463 125.022 120.570 -0.019 0.000 2.742 96 I HA -0.036 4.134 4.170 -0.000 0.000 0.287 96 I C -1.677 174.435 176.117 -0.007 0.000 1.186 96 I CA -0.974 60.306 61.300 -0.034 0.000 1.417 96 I CB 0.303 38.299 38.000 -0.007 0.000 1.377 96 I HN -0.086 nan 8.210 nan 0.000 0.556 97 P HA 0.123 nan 4.420 nan 0.000 0.284 97 P C -0.595 176.717 177.300 0.019 0.000 1.292 97 P CA -0.744 62.353 63.100 -0.004 0.000 0.800 97 P CB 0.441 32.127 31.700 -0.023 0.000 1.188 98 E N -0.010 120.205 120.200 0.025 0.000 2.765 98 E HA -0.188 4.162 4.350 -0.000 0.000 0.256 98 E C -0.198 176.440 176.600 0.063 0.000 0.935 98 E CA 0.296 56.726 56.400 0.050 0.000 0.954 98 E CB -0.166 29.556 29.700 0.037 0.000 0.908 98 E HN 0.406 nan 8.360 nan 0.000 0.500 99 H N 4.465 123.547 119.070 0.020 0.000 3.046 99 H HA 0.117 4.673 4.556 -0.000 0.000 0.303 99 H C -0.630 174.710 175.328 0.020 0.000 1.002 99 H CA 0.597 56.661 56.048 0.026 0.000 1.460 99 H CB 0.375 30.154 29.762 0.029 0.000 1.493 99 H HN 0.350 nan 8.280 nan 0.000 0.559 100 K N 3.301 123.529 120.400 -0.286 0.000 2.466 100 K HA 0.176 4.496 4.320 -0.000 0.000 0.260 100 K C -0.173 176.316 176.600 -0.185 0.000 1.011 100 K CA -1.005 55.213 56.287 -0.115 0.000 0.871 100 K CB 1.581 34.047 32.500 -0.057 0.000 1.404 100 K HN 0.559 nan 8.250 nan 0.000 0.450 101 E N 1.765 121.933 120.200 -0.054 0.000 2.437 101 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 101 E C -0.454 176.126 176.600 -0.034 0.000 1.029 101 E CA 0.223 56.602 56.400 -0.036 0.000 0.948 101 E CB 0.282 29.991 29.700 0.014 0.000 1.082 101 E HN 0.599 nan 8.360 nan 0.000 0.456 102 E N -0.674 119.499 120.200 -0.046 0.000 2.445 102 E HA 0.277 4.627 4.350 -0.000 0.000 0.279 102 E C -0.859 175.716 176.600 -0.041 0.000 1.018 102 E CA -0.732 55.648 56.400 -0.033 0.000 0.816 102 E CB 0.912 30.601 29.700 -0.018 0.000 1.356 102 E HN -0.211 nan 8.360 nan 0.000 0.462 103 D N 0.152 120.531 120.400 -0.034 0.000 2.723 103 D HA -0.143 4.497 4.640 -0.000 0.000 0.236 103 D C -0.587 175.684 176.300 -0.049 0.000 1.138 103 D CA 0.747 54.724 54.000 -0.038 0.000 0.676 103 D CB -1.324 39.456 40.800 -0.033 0.000 1.069 103 D HN 0.522 nan 8.370 nan 0.000 0.430 104 N N -0.266 118.406 118.700 -0.048 0.000 2.234 104 N HA 0.174 4.913 4.740 -0.000 0.000 0.227 104 N C 1.808 177.293 175.510 -0.042 0.000 1.151 104 N CA -0.186 52.833 53.050 -0.051 0.000 0.865 104 N CB 0.169 38.627 38.487 -0.049 0.000 1.066 104 N HN 0.386 nan 8.380 nan 0.000 0.515 105 L N -0.208 120.989 121.223 -0.043 0.000 1.994 105 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 105 L C 2.454 179.289 176.870 -0.058 0.000 1.071 105 L CA 1.726 56.540 54.840 -0.043 0.000 0.745 105 L CB -0.769 41.263 42.059 -0.045 0.000 0.892 105 L HN 0.174 nan 8.230 nan 0.000 0.431 106 G N -0.446 108.310 108.800 -0.073 0.000 2.408 106 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 106 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 106 G C 1.614 176.450 174.900 -0.107 0.000 1.150 106 G CA 0.775 45.820 45.100 -0.092 0.000 0.776 106 G HN 0.174 nan 8.290 nan 0.000 0.542 107 V N 1.651 121.498 119.914 -0.111 0.000 2.332 107 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 107 V C 3.326 179.316 176.094 -0.172 0.000 1.055 107 V CA 2.073 64.270 62.300 -0.172 0.000 1.038 107 V CB -0.871 30.880 31.823 -0.121 0.000 0.651 107 V HN 0.476 nan 8.190 nan 0.000 0.450 108 A N -0.236 122.556 122.820 -0.046 0.000 1.933 108 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 108 A C 2.372 179.953 177.584 -0.005 0.000 1.175 108 A CA 1.991 54.042 52.037 0.023 0.000 0.628 108 A CB -0.616 18.401 19.000 0.027 0.000 0.814 108 A HN 0.372 nan 8.150 nan 0.000 0.444 109 V N -0.014 119.872 119.914 -0.047 0.000 2.295 109 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 109 V C 2.608 178.670 176.094 -0.053 0.000 1.049 109 V CA 2.299 64.571 62.300 -0.047 0.000 1.024 109 V CB -1.114 30.664 31.823 -0.075 0.000 0.648 109 V HN 0.650 nan 8.190 nan 0.000 0.447 110 Q N -0.894 118.835 119.800 -0.119 0.000 2.061 110 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 110 Q C 2.344 178.285 176.000 -0.099 0.000 0.984 110 Q CA 1.834 57.551 55.803 -0.143 0.000 0.846 110 Q CB -0.297 28.299 28.738 -0.238 0.000 0.902 110 Q HN 0.712 nan 8.270 nan 0.000 0.421 111 H N -0.077 119.000 119.070 0.011 0.000 2.389 111 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 111 H C 2.096 177.437 175.328 0.022 0.000 1.081 111 H CA 1.307 57.365 56.048 0.017 0.000 1.345 111 H CB -0.363 29.407 29.762 0.013 0.000 1.393 111 H HN 0.330 nan 8.280 nan 0.000 0.520 112 A N 0.774 123.670 122.820 0.126 0.000 1.883 112 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 112 A C 2.846 180.477 177.584 0.078 0.000 1.186 112 A CA 1.961 54.048 52.037 0.084 0.000 0.624 112 A CB -0.930 18.102 19.000 0.054 0.000 0.822 112 A HN 0.221 nan 8.150 nan 0.000 0.444 113 V N 0.069 120.026 119.914 0.071 0.000 2.358 113 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 113 V C 2.556 178.709 176.094 0.099 0.000 1.047 113 V CA 1.806 64.160 62.300 0.089 0.000 1.035 113 V CB -0.793 31.087 31.823 0.096 0.000 0.658 113 V HN 0.557 nan 8.190 nan 0.000 0.452 114 L N -0.165 121.114 121.223 0.094 0.000 2.042 114 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 114 L C 2.606 179.528 176.870 0.086 0.000 1.076 114 L CA 1.998 56.895 54.840 0.094 0.000 0.749 114 L CB -0.602 41.525 42.059 0.114 0.000 0.893 114 L HN 0.325 nan 8.230 nan 0.000 0.432 115 K N 0.570 121.023 120.400 0.089 0.000 2.032 115 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 115 K C 2.173 178.811 176.600 0.064 0.000 1.048 115 K CA 1.637 57.966 56.287 0.071 0.000 0.927 115 K CB -0.157 32.382 32.500 0.066 0.000 0.712 115 K HN 0.236 nan 8.250 nan 0.000 0.441 116 I N 0.919 121.532 120.570 0.070 0.000 2.226 116 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 116 I C 1.909 178.067 176.117 0.069 0.000 1.100 116 I CA 1.347 62.687 61.300 0.067 0.000 1.374 116 I CB -0.002 38.043 38.000 0.075 0.000 1.057 116 I HN 0.232 nan 8.210 nan 0.000 0.413 117 I N 0.893 121.515 120.570 0.086 0.000 2.226 117 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 117 I C 2.039 178.187 176.117 0.051 0.000 1.100 117 I CA 1.399 62.750 61.300 0.084 0.000 1.374 117 I CB -0.715 37.341 38.000 0.095 0.000 1.057 117 I HN 0.261 nan 8.210 nan 0.000 0.413 118 D N 0.667 121.096 120.400 0.048 0.000 2.123 118 D HA -0.248 4.392 4.640 -0.000 0.000 0.196 118 D C 1.993 178.324 176.300 0.052 0.000 0.992 118 D CA 1.330 55.357 54.000 0.045 0.000 0.833 118 D CB -0.332 40.497 40.800 0.049 0.000 0.954 118 D HN 0.455 nan 8.370 nan 0.000 0.455 119 E N 0.086 120.316 120.200 0.050 0.000 2.058 119 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 119 E C 2.175 178.800 176.600 0.042 0.000 0.997 119 E CA 0.514 56.944 56.400 0.048 0.000 0.801 119 E CB -0.104 29.621 29.700 0.043 0.000 0.746 119 E HN 0.094 nan 8.360 nan 0.000 0.450 120 L N 1.583 122.822 121.223 0.026 0.000 1.990 120 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 120 L C 1.973 178.862 176.870 0.032 0.000 1.072 120 L CA 2.064 56.904 54.840 0.001 0.000 0.755 120 L CB -0.462 41.587 42.059 -0.016 0.000 0.889 120 L HN 0.142 nan 8.230 nan 0.000 0.432 121 E N -0.702 119.527 120.200 0.049 0.000 2.072 121 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 121 E C 2.069 178.770 176.600 0.168 0.000 0.985 121 E CA 1.329 57.794 56.400 0.108 0.000 0.801 121 E CB -0.003 29.701 29.700 0.007 0.000 0.750 121 E HN 0.454 nan 8.360 nan 0.000 0.452 122 I N 0.689 121.331 120.570 0.120 0.000 2.499 122 I HA -0.077 4.093 4.170 -0.000 0.000 0.243 122 I C 2.074 178.250 176.117 0.099 0.000 1.085 122 I CA 1.038 62.410 61.300 0.120 0.000 1.422 122 I CB -0.746 37.313 38.000 0.098 0.000 1.165 122 I HN -0.099 nan 8.210 nan 0.000 0.440 123 K N 0.700 121.151 120.400 0.086 0.000 1.980 123 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 123 K C 2.089 178.750 176.600 0.102 0.000 1.043 123 K CA 1.893 58.233 56.287 0.088 0.000 0.938 123 K CB -0.607 31.945 32.500 0.086 0.000 0.724 123 K HN 0.190 nan 8.250 nan 0.000 0.438 124 T N 1.198 115.811 114.554 0.098 0.000 2.746 124 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 124 T C 1.613 176.372 174.700 0.097 0.000 1.039 124 T CA 1.159 63.328 62.100 0.113 0.000 1.142 124 T CB -0.130 68.745 68.868 0.012 0.000 0.866 124 T HN 0.055 nan 8.240 nan 0.000 0.444 125 L N 0.422 121.684 121.223 0.066 0.000 2.567 125 L HA 0.287 4.627 4.340 -0.000 0.000 0.225 125 L C 1.623 178.504 176.870 0.017 0.000 1.119 125 L CA -0.051 54.808 54.840 0.032 0.000 0.871 125 L CB -0.605 41.482 42.059 0.046 0.000 1.036 125 L HN 0.434 nan 8.230 nan 0.000 0.459 126 G N 1.260 110.096 108.800 0.060 0.000 2.395 126 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.292 126 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.292 126 G C 0.970 175.897 174.900 0.043 0.000 0.953 126 G CA 0.705 45.845 45.100 0.067 0.000 1.207 126 G HN 0.540 nan 8.290 nan 0.000 0.503 127 S N -0.771 114.970 115.700 0.069 0.000 2.478 127 S HA 0.368 4.838 4.470 -0.000 0.000 0.222 127 S C 1.589 176.298 174.600 0.181 0.000 1.008 127 S CA 0.748 58.969 58.200 0.036 0.000 0.928 127 S CB 0.472 63.671 63.200 -0.003 0.000 0.781 127 S HN 1.506 nan 8.310 nan 0.000 0.518 128 G N 0.841 109.745 108.800 0.173 0.000 2.569 128 G HA2 0.334 4.294 3.960 -0.000 0.000 0.249 128 G HA3 0.334 4.294 3.960 -0.000 0.000 0.249 128 G C 0.260 175.245 174.900 0.142 0.000 1.216 128 G CA -0.518 44.668 45.100 0.144 0.000 0.845 128 G HN 0.385 nan 8.290 nan 0.000 0.568 129 E N -0.121 120.119 120.200 0.067 0.000 2.153 129 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 129 E C 0.467 177.086 176.600 0.032 0.000 0.988 129 E CA 0.991 57.397 56.400 0.011 0.000 0.811 129 E CB 0.098 29.788 29.700 -0.018 0.000 0.746 129 E HN 0.306 nan 8.360 nan 0.000 0.466 130 K N 0.282 120.711 120.400 0.048 0.000 2.535 130 K HA 0.286 4.606 4.320 -0.000 0.000 0.250 130 K C -1.221 175.412 176.600 0.054 0.000 0.948 130 K CA -0.356 55.958 56.287 0.045 0.000 0.796 130 K CB 2.318 34.836 32.500 0.029 0.000 1.216 130 K HN -0.130 nan 8.250 nan 0.000 0.432 131 S N 0.909 116.642 115.700 0.055 0.000 2.572 131 S HA 0.168 4.638 4.470 -0.000 0.000 0.279 131 S C 0.634 175.258 174.600 0.041 0.000 1.341 131 S CA -0.529 57.703 58.200 0.052 0.000 1.043 131 S CB 0.943 64.172 63.200 0.048 0.000 0.887 131 S HN 0.735 nan 8.310 nan 0.000 0.516 132 G N 1.045 109.869 108.800 0.040 0.000 2.653 132 G HA2 0.244 4.204 3.960 -0.000 0.000 0.265 132 G HA3 0.244 4.204 3.960 -0.000 0.000 0.265 132 G C 1.114 176.029 174.900 0.026 0.000 1.237 132 G CA -0.117 45.002 45.100 0.032 0.000 0.946 132 G HN 0.803 nan 8.290 nan 0.000 0.522 133 S N -1.123 114.590 115.700 0.022 0.000 2.465 133 S HA -0.081 4.389 4.470 -0.000 0.000 0.241 133 S C 2.246 176.857 174.600 0.018 0.000 1.000 133 S CA 1.284 59.494 58.200 0.018 0.000 0.964 133 S CB -0.401 62.807 63.200 0.015 0.000 0.763 133 S HN 0.949 nan 8.310 nan 0.000 0.512 134 G N 1.030 109.843 108.800 0.021 0.000 2.625 134 G HA2 0.403 4.363 3.960 -0.000 0.000 0.214 134 G HA3 0.403 4.363 3.960 -0.000 0.000 0.214 134 G C 0.922 175.835 174.900 0.020 0.000 1.132 134 G CA 0.205 45.318 45.100 0.021 0.000 0.782 134 G HN 1.251 nan 8.290 nan 0.000 0.538 135 G N -1.137 107.676 108.800 0.022 0.000 2.615 135 G HA2 0.365 4.325 3.960 -0.000 0.000 0.218 135 G HA3 0.365 4.325 3.960 -0.000 0.000 0.218 135 G C -0.097 174.819 174.900 0.027 0.000 1.339 135 G CA -0.142 44.971 45.100 0.020 0.000 0.884 135 G HN 1.469 nan 8.290 nan 0.000 0.559 136 A N 0.551 123.384 122.820 0.022 0.000 2.763 136 A HA 0.782 5.102 4.320 -0.000 0.000 0.325 136 A C -0.792 176.796 177.584 0.007 0.000 1.209 136 A CA -0.011 52.043 52.037 0.028 0.000 0.764 136 A CB 1.234 20.256 19.000 0.037 0.000 1.120 136 A HN 0.805 nan 8.150 nan 0.000 0.463 137 P HA 0.040 nan 4.420 nan 0.000 0.249 137 P C 0.594 177.840 177.300 -0.090 0.000 1.229 137 P CA 0.598 63.678 63.100 -0.033 0.000 0.788 137 P CB 0.176 31.872 31.700 -0.007 0.000 1.072 138 T N 1.463 115.999 114.554 -0.030 0.000 2.897 138 T HA 0.243 4.593 4.350 -0.000 0.000 0.294 138 T C -1.518 173.142 174.700 -0.066 0.000 1.004 138 T CA -1.634 60.443 62.100 -0.038 0.000 1.106 138 T CB 0.804 69.735 68.868 0.105 0.000 0.949 138 T HN -0.154 nan 8.240 nan 0.000 0.520 139 P HA 0.105 nan 4.420 nan 0.000 0.216 139 P C 0.143 177.380 177.300 -0.104 0.000 1.150 139 P CA 0.959 63.984 63.100 -0.125 0.000 0.843 139 P CB 0.191 31.800 31.700 -0.151 0.000 0.787 140 I N -2.905 117.642 120.570 -0.039 0.000 2.787 140 I HA 0.482 4.652 4.170 -0.000 0.000 0.294 140 I C -0.286 175.912 176.117 0.134 0.000 1.365 140 I CA -1.037 60.276 61.300 0.020 0.000 1.029 140 I CB 1.994 39.976 38.000 -0.029 0.000 1.313 140 I HN -0.114 nan 8.210 nan 0.000 0.431 141 G N 3.777 112.655 108.800 0.131 0.000 2.568 141 G HA2 0.337 4.297 3.960 -0.000 0.000 0.293 141 G HA3 0.337 4.297 3.960 -0.000 0.000 0.293 141 G C 0.409 175.306 174.900 -0.005 0.000 1.347 141 G CA -0.483 44.667 45.100 0.082 0.000 1.039 141 G HN 0.706 nan 8.290 nan 0.000 0.523 142 M N -0.880 118.557 119.600 -0.271 0.000 2.143 142 M HA -0.078 4.402 4.480 -0.000 0.000 0.258 142 M C 0.871 176.806 176.300 -0.608 0.000 1.071 142 M CA 1.644 56.577 55.300 -0.611 0.000 1.088 142 M CB -0.409 31.532 32.600 -1.098 0.000 1.360 142 M HN 0.475 nan 8.290 nan 0.000 0.404 143 Y N -0.695 119.640 120.300 0.059 0.000 2.867 143 Y HA 0.553 5.103 4.550 -0.000 0.000 0.351 143 Y C 1.575 177.550 175.900 0.125 0.000 1.046 143 Y CA -0.268 57.870 58.100 0.063 0.000 1.520 143 Y CB -1.188 37.292 38.460 0.035 0.000 1.337 143 Y HN 0.241 nan 8.280 nan 0.000 0.525 144 A N 0.416 123.364 122.820 0.213 0.000 1.883 144 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 144 A C 2.094 179.841 177.584 0.273 0.000 1.186 144 A CA 1.561 53.779 52.037 0.302 0.000 0.624 144 A CB -0.550 18.638 19.000 0.314 0.000 0.822 144 A HN 0.529 nan 8.150 nan 0.000 0.444 145 L N -0.061 121.279 121.223 0.195 0.000 2.012 145 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 145 L C 2.490 179.443 176.870 0.137 0.000 1.073 145 L CA 2.610 57.543 54.840 0.155 0.000 0.748 145 L CB -0.782 41.350 42.059 0.121 0.000 0.891 145 L HN 0.518 nan 8.230 nan 0.000 0.431 146 R N -0.245 120.338 120.500 0.137 0.000 2.092 146 R HA -0.189 4.151 4.340 -0.000 0.000 0.231 146 R C 2.267 178.610 176.300 0.071 0.000 1.119 146 R CA 1.785 57.938 56.100 0.089 0.000 0.970 146 R CB -0.446 29.909 30.300 0.093 0.000 0.864 146 R HN 0.594 nan 8.270 nan 0.000 0.440 147 E N -0.967 119.320 120.200 0.144 0.000 2.051 147 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 147 E C 1.659 178.259 176.600 -0.001 0.000 0.991 147 E CA 1.433 57.942 56.400 0.180 0.000 0.799 147 E CB -0.334 29.588 29.700 0.370 0.000 0.748 147 E HN 0.529 nan 8.360 nan 0.000 0.449 148 Y N 1.148 121.189 120.300 -0.432 0.000 2.163 148 Y HA -0.152 4.398 4.550 0.001 0.000 0.288 148 Y C 1.936 177.566 175.900 -0.450 0.000 1.136 148 Y CA 1.604 59.080 58.100 -1.040 0.000 1.147 148 Y CB -0.362 37.489 38.460 -1.015 0.000 0.987 148 Y HN 0.021 nan 8.280 nan 0.000 0.509 149 L N -0.607 120.410 121.223 -0.344 0.000 2.012 149 L HA -0.277 4.062 4.340 -0.000 0.000 0.210 149 L C 2.528 179.246 176.870 -0.253 0.000 1.073 149 L CA 1.727 56.377 54.840 -0.317 0.000 0.748 149 L CB -0.873 41.119 42.059 -0.112 0.000 0.891 149 L HN 0.169 nan 8.230 nan 0.000 0.431 150 S N 0.019 115.628 115.700 -0.151 0.000 2.356 150 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 150 S C 2.215 176.749 174.600 -0.110 0.000 1.032 150 S CA 1.267 59.410 58.200 -0.095 0.000 1.005 150 S CB -0.443 62.737 63.200 -0.033 0.000 0.867 150 S HN 0.504 nan 8.310 nan 0.000 0.449 151 A N 1.641 124.387 122.820 -0.123 0.000 1.902 151 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 151 A C 2.144 179.642 177.584 -0.144 0.000 1.181 151 A CA 1.417 53.407 52.037 -0.078 0.000 0.623 151 A CB -0.504 18.512 19.000 0.027 0.000 0.818 151 A HN 0.379 nan 8.150 nan 0.000 0.443 152 R N -0.817 119.495 120.500 -0.315 0.000 2.075 152 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 152 R C 2.581 178.771 176.300 -0.183 0.000 1.126 152 R CA 1.375 57.293 56.100 -0.302 0.000 0.963 152 R CB -0.314 29.645 30.300 -0.569 0.000 0.858 152 R HN 0.529 nan 8.270 nan 0.000 0.435 153 S N -0.485 115.107 115.700 -0.180 0.000 2.370 153 S HA -0.154 4.315 4.470 -0.000 0.000 0.226 153 S C 1.686 176.244 174.600 -0.071 0.000 1.033 153 S CA 2.033 60.166 58.200 -0.112 0.000 1.011 153 S CB -0.227 62.913 63.200 -0.101 0.000 0.852 153 S HN 0.438 nan 8.310 nan 0.000 0.457 154 T N 1.353 115.869 114.554 -0.063 0.000 2.684 154 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 154 T C 1.821 176.504 174.700 -0.028 0.000 1.036 154 T CA 1.634 63.712 62.100 -0.037 0.000 1.148 154 T CB -0.486 68.367 68.868 -0.025 0.000 0.863 154 T HN 0.274 nan 8.240 nan 0.000 0.436 155 V N 1.278 121.173 119.914 -0.031 0.000 2.453 155 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 155 V C 2.453 178.539 176.094 -0.014 0.000 1.048 155 V CA 1.477 63.768 62.300 -0.015 0.000 1.049 155 V CB -0.591 31.229 31.823 -0.006 0.000 0.672 155 V HN 0.522 nan 8.190 nan 0.000 0.457 156 E N -0.029 120.154 120.200 -0.028 0.000 2.058 156 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 156 E C 2.005 178.593 176.600 -0.020 0.000 0.997 156 E CA 1.574 57.959 56.400 -0.024 0.000 0.801 156 E CB -0.203 29.471 29.700 -0.042 0.000 0.746 156 E HN 0.550 nan 8.360 nan 0.000 0.450 157 D N 0.631 121.017 120.400 -0.024 0.000 2.116 157 D HA -0.160 4.479 4.640 -0.000 0.000 0.193 157 D C 1.766 178.059 176.300 -0.011 0.000 0.998 157 D CA 1.229 55.218 54.000 -0.018 0.000 0.836 157 D CB -0.067 40.721 40.800 -0.020 0.000 0.951 157 D HN 0.092 nan 8.370 nan 0.000 0.449 158 K N -0.074 120.321 120.400 -0.009 0.000 2.148 158 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 158 K C 2.255 178.855 176.600 -0.001 0.000 1.050 158 K CA 0.447 56.732 56.287 -0.004 0.000 0.942 158 K CB 0.037 32.536 32.500 -0.002 0.000 0.724 158 K HN 0.170 nan 8.250 nan 0.000 0.446 159 L N 0.411 121.635 121.223 0.001 0.000 2.209 159 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 159 L C 2.068 178.939 176.870 0.001 0.000 1.094 159 L CA 0.655 55.498 54.840 0.005 0.000 0.790 159 L CB -0.087 41.980 42.059 0.013 0.000 0.932 159 L HN 0.143 nan 8.230 nan 0.000 0.447 160 L N -0.789 120.432 121.223 -0.004 0.000 2.249 160 L HA 0.185 4.525 4.340 -0.000 0.000 0.207 160 L C 1.317 178.184 176.870 -0.006 0.000 1.090 160 L CA 0.398 55.234 54.840 -0.007 0.000 0.802 160 L CB -0.817 41.235 42.059 -0.011 0.000 0.947 160 L HN 0.387 nan 8.230 nan 0.000 0.453 173 G N -0.112 108.687 108.800 -0.001 0.000 2.554 173 G HA2 0.485 4.445 3.960 -0.000 0.000 0.238 173 G HA3 0.485 4.445 3.960 -0.000 0.000 0.238 173 G C 0.776 175.677 174.900 0.002 0.000 1.259 173 G CA 0.853 45.953 45.100 0.000 0.000 0.843 173 G HN 1.511 nan 8.290 nan 0.000 0.582 174 S N 0.165 115.867 115.700 0.003 0.000 2.560 174 S HA 0.064 4.534 4.470 -0.000 0.000 0.284 174 S C 0.977 175.581 174.600 0.006 0.000 1.327 174 S CA -0.170 58.032 58.200 0.004 0.000 1.055 174 S CB 0.910 64.113 63.200 0.005 0.000 0.868 174 S HN 0.547 nan 8.310 nan 0.000 0.506 175 Q N 2.273 122.076 119.800 0.006 0.000 2.247 175 Q HA 0.152 4.492 4.340 -0.000 0.000 0.204 175 Q C 0.442 176.446 176.000 0.008 0.000 0.872 175 Q CA 0.029 55.836 55.803 0.007 0.000 0.951 175 Q CB 0.343 29.084 28.738 0.005 0.000 1.099 175 Q HN 0.702 nan 8.270 nan 0.000 0.501 176 S N 2.945 118.650 115.700 0.008 0.000 2.515 176 S HA 0.062 4.532 4.470 -0.000 0.000 0.285 176 S C -1.244 173.362 174.600 0.010 0.000 1.265 176 S CA -1.026 57.178 58.200 0.008 0.000 1.079 176 S CB 0.770 63.974 63.200 0.007 0.000 0.877 176 S HN 0.075 nan 8.310 nan 0.000 0.493 177 P HA -0.008 nan 4.420 nan 0.000 0.219 177 P C 1.234 178.539 177.300 0.008 0.000 1.150 177 P CA 0.803 63.909 63.100 0.011 0.000 0.814 177 P CB -0.045 31.660 31.700 0.008 0.000 0.787 178 S N 0.133 115.836 115.700 0.004 0.000 2.387 178 S HA -0.075 4.395 4.470 -0.000 0.000 0.226 178 S C 1.863 176.464 174.600 0.002 0.000 1.026 178 S CA 0.551 58.751 58.200 0.000 0.000 0.972 178 S CB -1.067 62.133 63.200 -0.000 0.000 0.814 178 S HN 0.048 nan 8.310 nan 0.000 0.477 179 L N 1.640 122.868 121.223 0.007 0.000 2.042 179 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 179 L C 2.002 178.883 176.870 0.019 0.000 1.076 179 L CA 1.455 56.302 54.840 0.011 0.000 0.749 179 L CB -0.747 41.319 42.059 0.012 0.000 0.893 179 L HN 0.236 nan 8.230 nan 0.000 0.432 180 L N -1.122 120.117 121.223 0.026 0.000 2.093 180 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 180 L C 2.296 179.181 176.870 0.025 0.000 1.085 180 L CA 1.701 56.571 54.840 0.050 0.000 0.755 180 L CB -0.536 41.557 42.059 0.056 0.000 0.904 180 L HN 0.275 nan 8.230 nan 0.000 0.435 181 L N -1.095 120.121 121.223 -0.012 0.000 2.093 181 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 181 L C 2.481 179.300 176.870 -0.084 0.000 1.085 181 L CA 1.213 56.013 54.840 -0.066 0.000 0.755 181 L CB -0.561 41.471 42.059 -0.046 0.000 0.904 181 L HN 0.349 nan 8.230 nan 0.000 0.435 182 E N 0.455 120.635 120.200 -0.034 0.000 2.118 182 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 182 E C 2.206 178.798 176.600 -0.014 0.000 0.992 182 E CA 1.129 57.518 56.400 -0.018 0.000 0.804 182 E CB 0.001 29.703 29.700 0.005 0.000 0.741 182 E HN 0.291 nan 8.360 nan 0.000 0.458 183 L N 1.238 122.460 121.223 -0.001 0.000 2.012 183 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 183 L C 2.482 179.330 176.870 -0.038 0.000 1.073 183 L CA 1.841 56.710 54.840 0.048 0.000 0.748 183 L CB -0.354 41.796 42.059 0.152 0.000 0.891 183 L HN -0.016 nan 8.230 nan 0.000 0.431 184 R N -1.283 118.986 120.500 -0.384 0.000 2.096 184 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 184 R C 2.337 178.462 176.300 -0.292 0.000 1.127 184 R CA 1.492 57.101 56.100 -0.818 0.000 0.968 184 R CB -0.152 29.425 30.300 -1.204 0.000 0.861 184 R HN 0.397 nan 8.270 nan 0.000 0.440 185 Q N 0.553 120.262 119.800 -0.153 0.000 2.167 185 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 185 Q C 1.833 177.876 176.000 0.072 0.000 0.970 185 Q CA 1.383 57.162 55.803 -0.041 0.000 0.855 185 Q CB -0.034 28.687 28.738 -0.028 0.000 0.911 185 Q HN 0.425 nan 8.270 nan 0.000 0.438 186 I N 0.368 121.013 120.570 0.124 0.000 2.226 186 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 186 I C 1.447 177.823 176.117 0.430 0.000 1.100 186 I CA 1.285 62.765 61.300 0.300 0.000 1.374 186 I CB -0.284 37.839 38.000 0.205 0.000 1.057 186 I HN 0.177 nan 8.210 nan 0.000 0.413 187 D N 1.048 121.627 120.400 0.298 0.000 2.097 187 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 187 D C 2.249 178.662 176.300 0.189 0.000 0.989 187 D CA 1.657 55.838 54.000 0.302 0.000 0.827 187 D CB -0.198 40.754 40.800 0.252 0.000 0.966 187 D HN 0.344 nan 8.370 nan 0.000 0.456 188 A N 1.056 123.933 122.820 0.096 0.000 1.873 188 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 188 A C 1.854 179.566 177.584 0.213 0.000 1.186 188 A CA 1.657 53.735 52.037 0.068 0.000 0.616 188 A CB -0.463 18.477 19.000 -0.101 0.000 0.823 188 A HN 0.011 nan 8.150 nan 0.000 0.442 189 D N -0.759 119.732 120.400 0.152 0.000 2.123 189 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 189 D C 1.539 177.819 176.300 -0.033 0.000 0.992 189 D CA 1.099 55.130 54.000 0.052 0.000 0.833 189 D CB -0.437 40.363 40.800 -0.001 0.000 0.954 189 D HN 0.463 nan 8.370 nan 0.000 0.455 190 F N 0.255 120.233 119.950 0.046 0.000 2.216 190 F HA -0.128 4.399 4.527 -0.001 0.000 0.300 190 F C 2.381 178.131 175.800 -0.083 0.000 1.085 190 F CA 0.707 58.695 58.000 -0.019 0.000 1.326 190 F CB -0.169 38.811 39.000 -0.033 0.000 1.027 190 F HN -0.078 nan 8.300 nan 0.000 0.497 191 M N -0.862 118.801 119.600 0.104 0.000 2.132 191 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 191 M C 2.335 178.612 176.300 -0.039 0.000 1.065 191 M CA 1.208 56.536 55.300 0.046 0.000 1.122 191 M CB -1.389 31.293 32.600 0.136 0.000 1.365 191 M HN 0.237 nan 8.290 nan 0.000 0.411 192 L N 0.871 122.070 121.223 -0.041 0.000 2.017 192 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 192 L C 2.198 178.954 176.870 -0.190 0.000 1.073 192 L CA 1.977 56.701 54.840 -0.194 0.000 0.745 192 L CB -0.687 41.274 42.059 -0.164 0.000 0.894 192 L HN 0.201 nan 8.230 nan 0.000 0.432 193 K N -1.010 119.272 120.400 -0.197 0.000 2.057 193 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 193 K C 1.932 178.372 176.600 -0.265 0.000 1.049 193 K CA 1.549 57.694 56.287 -0.237 0.000 0.931 193 K CB -0.352 31.957 32.500 -0.319 0.000 0.714 193 K HN 0.288 nan 8.250 nan 0.000 0.440 194 V N 1.967 121.712 119.914 -0.282 0.000 2.490 194 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 194 V C 1.954 177.846 176.094 -0.336 0.000 1.061 194 V CA 1.734 63.773 62.300 -0.434 0.000 1.064 194 V CB -0.464 31.149 31.823 -0.349 0.000 0.670 194 V HN 0.335 nan 8.190 nan 0.000 0.461 195 E N 0.101 120.168 120.200 -0.221 0.000 2.072 195 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 195 E C 2.246 178.758 176.600 -0.148 0.000 0.985 195 E CA 1.173 57.472 56.400 -0.168 0.000 0.801 195 E CB -0.166 29.434 29.700 -0.167 0.000 0.750 195 E HN 0.509 nan 8.360 nan 0.000 0.452 196 L N 0.583 121.711 121.223 -0.159 0.000 2.044 196 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 196 L C 2.651 179.471 176.870 -0.084 0.000 1.075 196 L CA 0.912 55.680 54.840 -0.120 0.000 0.747 196 L CB -0.508 41.468 42.059 -0.137 0.000 0.903 196 L HN 0.121 nan 8.230 nan 0.000 0.435 197 A N 0.516 123.254 122.820 -0.135 0.000 1.902 197 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 197 A C 2.440 180.034 177.584 0.016 0.000 1.181 197 A CA 2.352 54.351 52.037 -0.062 0.000 0.623 197 A CB -1.048 17.848 19.000 -0.175 0.000 0.818 197 A HN 0.539 nan 8.150 nan 0.000 0.443 198 T N -2.914 111.590 114.554 -0.083 0.000 2.833 198 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 198 T C 1.777 176.487 174.700 0.016 0.000 1.054 198 T CA 1.997 64.109 62.100 0.020 0.000 1.135 198 T CB -0.957 67.899 68.868 -0.021 0.000 0.869 198 T HN 0.369 nan 8.240 nan 0.000 0.466 199 T N 0.782 115.338 114.554 0.003 0.000 2.701 199 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 199 T C 1.770 176.498 174.700 0.047 0.000 1.040 199 T CA 1.559 63.667 62.100 0.012 0.000 1.147 199 T CB -0.623 68.248 68.868 0.004 0.000 0.865 199 T HN 0.573 nan 8.240 nan 0.000 0.426 200 H N 1.037 120.086 119.070 -0.035 0.000 2.319 200 H HA -0.048 4.508 4.556 0.000 0.000 0.297 200 H C 2.057 177.371 175.328 -0.023 0.000 1.097 200 H CA 1.440 57.473 56.048 -0.025 0.000 1.285 200 H CB -0.646 29.102 29.762 -0.022 0.000 1.368 200 H HN 0.162 nan 8.280 nan 0.000 0.495 201 L N -0.241 120.966 121.223 -0.027 0.000 2.083 201 L HA -0.139 4.200 4.340 -0.000 0.000 0.209 201 L C 2.355 179.134 176.870 -0.151 0.000 1.083 201 L CA 1.803 56.581 54.840 -0.103 0.000 0.752 201 L CB -0.905 41.151 42.059 -0.004 0.000 0.899 201 L HN 0.203 nan 8.230 nan 0.000 0.433 202 S N -0.880 114.763 115.700 -0.095 0.000 2.359 202 S HA -0.239 4.230 4.470 -0.000 0.000 0.223 202 S C 1.822 176.361 174.600 -0.102 0.000 1.039 202 S CA 1.981 60.125 58.200 -0.094 0.000 1.042 202 S CB -0.718 62.452 63.200 -0.050 0.000 0.915 202 S HN 0.620 nan 8.310 nan 0.000 0.439 203 T N 1.926 116.420 114.554 -0.100 0.000 2.665 203 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 203 T C 1.850 176.479 174.700 -0.118 0.000 1.035 203 T CA 1.815 63.859 62.100 -0.093 0.000 1.151 203 T CB -0.342 68.471 68.868 -0.092 0.000 0.862 203 T HN 0.277 nan 8.240 nan 0.000 0.438 204 M N 0.983 120.467 119.600 -0.192 0.000 2.099 204 M HA 0.000 4.480 4.480 -0.000 0.000 0.262 204 M C 2.150 178.364 176.300 -0.144 0.000 1.067 204 M CA 1.307 56.502 55.300 -0.175 0.000 1.124 204 M CB -0.646 31.813 32.600 -0.235 0.000 1.353 204 M HN 0.050 nan 8.290 nan 0.000 0.410 205 V N 0.615 120.399 119.914 -0.216 0.000 2.332 205 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 205 V C 2.430 178.491 176.094 -0.055 0.000 1.055 205 V CA 2.148 64.288 62.300 -0.266 0.000 1.038 205 V CB -0.789 30.778 31.823 -0.426 0.000 0.651 205 V HN 0.485 nan 8.190 nan 0.000 0.450 206 R N 0.077 120.552 120.500 -0.042 0.000 2.081 206 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 206 R C 2.469 178.795 176.300 0.044 0.000 1.131 206 R CA 1.457 57.567 56.100 0.016 0.000 0.960 206 R CB -0.682 29.619 30.300 0.002 0.000 0.856 206 R HN 0.534 nan 8.270 nan 0.000 0.436 207 A N 0.813 123.645 122.820 0.020 0.000 1.908 207 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 207 A C 2.364 180.002 177.584 0.091 0.000 1.181 207 A CA 1.681 53.743 52.037 0.041 0.000 0.627 207 A CB -0.539 18.468 19.000 0.013 0.000 0.818 207 A HN 0.137 nan 8.150 nan 0.000 0.445 208 V N -0.176 119.807 119.914 0.116 0.000 2.453 208 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 208 V C 2.370 178.623 176.094 0.265 0.000 1.048 208 V CA 1.647 64.070 62.300 0.206 0.000 1.049 208 V CB -0.662 31.330 31.823 0.282 0.000 0.672 208 V HN 0.554 nan 8.190 nan 0.000 0.457 209 I N 0.947 121.667 120.570 0.251 0.000 2.163 209 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 209 I C 2.465 178.721 176.117 0.232 0.000 1.085 209 I CA 2.272 63.717 61.300 0.241 0.000 1.347 209 I CB -0.484 37.630 38.000 0.190 0.000 1.044 209 I HN 0.418 nan 8.210 nan 0.000 0.408 210 N N 0.989 119.792 118.700 0.173 0.000 2.058 210 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 210 N C 1.849 177.454 175.510 0.157 0.000 1.037 210 N CA 1.876 55.014 53.050 0.146 0.000 0.848 210 N CB -0.233 38.314 38.487 0.100 0.000 1.021 210 N HN 0.310 nan 8.380 nan 0.000 0.422 211 A N -0.456 122.456 122.820 0.153 0.000 1.892 211 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 211 A C 2.279 179.967 177.584 0.173 0.000 1.188 211 A CA 1.741 53.862 52.037 0.139 0.000 0.631 211 A CB -1.484 17.595 19.000 0.132 0.000 0.822 211 A HN 0.622 nan 8.150 nan 0.000 0.447 212 Y N 0.303 120.681 120.300 0.129 0.000 2.097 212 Y HA -0.160 4.390 4.550 -0.000 0.000 0.282 212 Y C 1.995 178.027 175.900 0.220 0.000 1.152 212 Y CA 2.096 60.288 58.100 0.154 0.000 1.136 212 Y CB -0.265 38.276 38.460 0.135 0.000 0.975 212 Y HN 0.208 nan 8.280 nan 0.000 0.498 213 L N -0.368 121.060 121.223 0.341 0.000 2.291 213 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 213 L C 2.138 179.150 176.870 0.238 0.000 1.120 213 L CA 0.613 55.647 54.840 0.323 0.000 0.799 213 L CB -0.351 41.896 42.059 0.315 0.000 0.925 213 L HN 0.325 nan 8.230 nan 0.000 0.446 214 L N -0.522 120.779 121.223 0.130 0.000 2.313 214 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 214 L C 1.489 178.333 176.870 -0.043 0.000 1.119 214 L CA 0.681 55.552 54.840 0.052 0.000 0.809 214 L CB -0.164 41.919 42.059 0.040 0.000 0.933 214 L HN 0.376 nan 8.230 nan 0.000 0.449 215 N N -1.130 117.524 118.700 -0.078 0.000 2.159 215 N HA -0.044 4.696 4.740 -0.000 0.000 0.217 215 N C 1.537 176.882 175.510 -0.276 0.000 1.223 215 N CA 0.022 52.973 53.050 -0.166 0.000 0.896 215 N CB 0.282 38.713 38.487 -0.094 0.000 1.064 215 N HN 0.457 nan 8.380 nan 0.000 0.518 216 W N 2.361 123.406 121.300 -0.425 0.000 2.308 216 W HA -0.137 4.523 4.660 -0.000 0.000 0.301 216 W C 1.070 177.421 176.519 -0.280 0.000 1.220 216 W CA 0.567 57.583 57.345 -0.549 0.000 1.240 216 W CB -0.776 28.232 29.460 -0.754 0.000 1.142 216 W HN -0.059 nan 8.180 nan 0.000 0.521 217 K N 0.751 120.506 120.400 -1.075 0.000 2.026 217 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 217 K C 2.295 178.637 176.600 -0.430 0.000 1.048 217 K CA 1.914 57.609 56.287 -0.987 0.000 0.929 217 K CB -0.165 31.712 32.500 -1.039 0.000 0.713 217 K HN -0.120 nan 8.250 nan 0.000 0.439 218 K N 0.747 120.947 120.400 -0.334 0.000 2.217 218 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 218 K C 2.070 178.584 176.600 -0.143 0.000 1.051 218 K CA 0.825 56.991 56.287 -0.202 0.000 0.952 218 K CB -0.137 32.259 32.500 -0.173 0.000 0.736 218 K HN 0.191 nan 8.250 nan 0.000 0.453 219 L N 0.757 121.901 121.223 -0.131 0.000 2.042 219 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 219 L C 2.223 179.083 176.870 -0.017 0.000 1.076 219 L CA 0.933 55.736 54.840 -0.060 0.000 0.749 219 L CB -0.434 41.605 42.059 -0.033 0.000 0.893 219 L HN 0.078 nan 8.230 nan 0.000 0.432 220 I N -1.214 119.355 120.570 -0.001 0.000 2.339 220 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 220 I C 0.902 177.012 176.117 -0.012 0.000 1.096 220 I CA 1.039 62.361 61.300 0.036 0.000 1.408 220 I CB -0.574 37.501 38.000 0.124 0.000 1.092 220 I HN 0.297 nan 8.210 nan 0.000 0.423 221 Q N 1.870 121.632 119.800 -0.063 0.000 2.700 221 Q HA 0.261 4.601 4.340 -0.000 0.000 0.249 221 Q C -1.813 174.131 176.000 -0.092 0.000 1.033 221 Q CA -1.572 54.189 55.803 -0.070 0.000 0.804 221 Q CB 1.434 30.125 28.738 -0.078 0.000 1.164 221 Q HN 0.257 nan 8.270 nan 0.000 0.500 222 P HA -0.076 nan 4.420 nan 0.000 0.226 222 P C -0.090 177.161 177.300 -0.081 0.000 1.153 222 P CA 0.684 63.729 63.100 -0.091 0.000 0.777 222 P CB 0.710 32.355 31.700 -0.090 0.000 0.794 223 R N -1.569 118.889 120.500 -0.069 0.000 2.621 223 R HA 0.488 4.827 4.340 -0.000 0.000 0.292 223 R C 0.182 176.445 176.300 -0.061 0.000 0.969 223 R CA -0.361 55.703 56.100 -0.060 0.000 0.887 223 R CB 1.518 31.790 30.300 -0.047 0.000 1.180 223 R HN -0.288 nan 8.270 nan 0.000 0.450 224 T N 0.501 115.017 114.554 -0.062 0.000 3.043 224 T HA 0.117 4.467 4.350 -0.000 0.000 0.272 224 T C 0.670 175.334 174.700 -0.061 0.000 0.990 224 T CA 0.314 62.375 62.100 -0.065 0.000 0.897 224 T CB 0.509 69.331 68.868 -0.077 0.000 1.111 224 T HN 0.964 nan 8.240 nan 0.000 0.529 225 G N 3.752 112.520 108.800 -0.054 0.000 2.089 225 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.250 225 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.250 225 G C 0.517 175.369 174.900 -0.080 0.000 0.772 225 G CA 0.545 45.612 45.100 -0.054 0.000 1.141 225 G HN 0.744 nan 8.290 nan 0.000 0.356 226 S N 0.508 116.158 115.700 -0.082 0.000 2.954 226 S HA -0.005 4.465 4.470 -0.000 0.000 0.255 226 S C 1.186 175.668 174.600 -0.196 0.000 1.459 226 S CA 0.775 58.912 58.200 -0.105 0.000 1.009 226 S CB 0.598 63.754 63.200 -0.074 0.000 0.900 226 S HN 0.650 nan 8.310 nan 0.000 0.544 227 D N 0.150 120.421 120.400 -0.215 0.000 1.585 227 D HA 0.156 4.796 4.640 -0.000 0.000 0.318 227 D C 0.692 176.642 176.300 -0.584 0.000 1.129 227 D CA 1.760 55.524 54.000 -0.394 0.000 0.954 227 D CB -0.032 40.663 40.800 -0.174 0.000 1.611 227 D HN 0.916 nan 8.370 nan 0.000 0.555 228 H N -4.185 114.878 119.070 -0.011 0.000 2.832 228 H HA 0.157 4.713 4.556 -0.000 0.000 0.259 228 H C -0.421 174.901 175.328 -0.010 0.000 1.448 228 H CA -0.698 55.344 56.048 -0.011 0.000 1.122 228 H CB 0.109 29.865 29.762 -0.010 0.000 1.772 228 H HN 0.144 nan 8.280 nan 0.000 0.491 229 M N 0.934 120.628 119.600 0.157 0.000 2.431 229 M HA 0.253 4.733 4.480 -0.000 0.000 0.237 229 M C -0.216 176.076 176.300 -0.012 0.000 1.130 229 M CA 0.170 55.502 55.300 0.055 0.000 1.002 229 M CB 0.836 33.455 32.600 0.031 0.000 1.524 229 M HN 0.140 nan 8.290 nan 0.000 0.482 230 V N -0.109 119.743 119.914 -0.104 0.000 2.435 230 V HA 0.615 4.735 4.120 -0.000 0.000 0.290 230 V C -0.126 175.788 176.094 -0.299 0.000 1.030 230 V CA -0.187 61.945 62.300 -0.280 0.000 0.881 230 V CB 1.751 33.304 31.823 -0.449 0.000 0.983 230 V HN 0.300 nan 8.190 nan 0.000 0.445 231 S N 0.000 115.603 115.700 -0.162 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.129 58.200 -0.119 0.000 1.107 231 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517