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 1yar_1_Q 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 0.000 176.606 176.600 0.009 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 R N 1.597 122.103 120.500 0.009 0.000 2.075 5 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 5 R C 1.829 178.136 176.300 0.011 0.000 1.126 5 R CA 1.501 57.608 56.100 0.010 0.000 0.963 5 R CB -0.218 30.088 30.300 0.009 0.000 0.858 5 R HN 0.632 nan 8.270 nan 0.000 0.435 6 A N 1.793 124.620 122.820 0.010 0.000 1.908 6 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 6 A C 2.445 180.037 177.584 0.013 0.000 1.181 6 A CA 1.782 53.825 52.037 0.011 0.000 0.627 6 A CB -0.699 18.307 19.000 0.009 0.000 0.818 6 A HN 0.398 nan 8.150 nan 0.000 0.445 7 A N -0.265 122.563 122.820 0.012 0.000 1.902 7 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 7 A C 2.184 179.778 177.584 0.017 0.000 1.181 7 A CA 1.531 53.576 52.037 0.014 0.000 0.623 7 A CB -0.630 18.377 19.000 0.012 0.000 0.818 7 A HN 0.484 nan 8.150 nan 0.000 0.443 8 L N -0.712 120.521 121.223 0.017 0.000 2.042 8 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 8 L C 2.524 179.408 176.870 0.023 0.000 1.076 8 L CA 1.463 56.314 54.840 0.020 0.000 0.749 8 L CB -0.546 41.523 42.059 0.017 0.000 0.893 8 L HN 0.397 nan 8.230 nan 0.000 0.432 9 I N -0.787 119.795 120.570 0.021 0.000 2.179 9 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 9 I C 2.678 178.812 176.117 0.028 0.000 1.088 9 I CA 1.019 62.333 61.300 0.023 0.000 1.357 9 I CB -0.226 37.785 38.000 0.019 0.000 1.051 9 I HN 0.266 nan 8.210 nan 0.000 0.409 10 Q N 1.283 121.098 119.800 0.025 0.000 2.096 10 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 10 Q C 1.912 177.932 176.000 0.033 0.000 0.982 10 Q CA 1.857 57.676 55.803 0.027 0.000 0.850 10 Q CB -0.239 28.511 28.738 0.020 0.000 0.901 10 Q HN 0.417 nan 8.270 nan 0.000 0.422 11 N N -0.188 118.531 118.700 0.032 0.000 2.069 11 N HA -0.163 4.576 4.740 -0.001 0.000 0.191 11 N C 1.727 177.272 175.510 0.058 0.000 1.031 11 N CA 1.204 54.277 53.050 0.038 0.000 0.852 11 N CB -0.480 38.027 38.487 0.033 0.000 1.018 11 N HN 0.271 nan 8.380 nan 0.000 0.423 12 L N 0.923 122.183 121.223 0.062 0.000 1.990 12 L HA -0.183 4.156 4.340 -0.001 0.000 0.213 12 L C 2.487 179.426 176.870 0.115 0.000 1.072 12 L CA 1.460 56.352 54.840 0.087 0.000 0.755 12 L CB -0.195 41.896 42.059 0.054 0.000 0.889 12 L HN 0.187 nan 8.230 nan 0.000 0.432 13 R N -0.556 119.992 120.500 0.080 0.000 2.115 13 R HA -0.137 4.203 4.340 -0.001 0.000 0.230 13 R C 1.778 178.126 176.300 0.081 0.000 1.111 13 R CA 1.247 57.397 56.100 0.084 0.000 0.976 13 R CB -0.257 30.078 30.300 0.058 0.000 0.870 13 R HN 0.394 nan 8.270 nan 0.000 0.445 14 D N -0.097 120.339 120.400 0.059 0.000 2.219 14 D HA -0.061 4.579 4.640 -0.001 0.000 0.205 14 D C 1.649 177.961 176.300 0.020 0.000 0.970 14 D CA 1.094 55.115 54.000 0.035 0.000 0.851 14 D CB 0.050 40.864 40.800 0.023 0.000 0.943 14 D HN 0.060 nan 8.370 nan 0.000 0.488 15 S N -0.623 115.106 115.700 0.049 0.000 2.395 15 S HA -0.059 4.411 4.470 -0.001 0.000 0.225 15 S C 0.323 174.828 174.600 -0.159 0.000 1.027 15 S CA 0.458 58.644 58.200 -0.023 0.000 0.965 15 S CB 0.068 63.311 63.200 0.070 0.000 0.812 15 S HN 0.242 nan 8.310 nan 0.000 0.482 16 Y N 2.378 122.681 120.300 0.005 0.000 2.686 16 Y HA 0.358 4.907 4.550 -0.001 0.000 0.331 16 Y C 0.635 176.543 175.900 0.014 0.000 0.996 16 Y CA -1.022 57.080 58.100 0.003 0.000 1.293 16 Y CB 0.525 38.987 38.460 0.002 0.000 1.092 16 Y HN 0.071 nan 8.280 nan 0.000 0.524 17 T N -2.705 111.899 114.554 0.083 0.000 2.923 17 T HA 0.188 4.537 4.350 -0.001 0.000 0.281 17 T C 1.160 175.916 174.700 0.093 0.000 0.995 17 T CA -0.739 61.407 62.100 0.077 0.000 0.985 17 T CB 1.551 70.439 68.868 0.033 0.000 1.114 17 T HN 0.477 nan 8.240 nan 0.000 0.548 18 E N 0.367 120.631 120.200 0.106 0.000 2.171 18 E HA -0.161 4.188 4.350 -0.001 0.000 0.197 18 E C 1.900 178.552 176.600 0.087 0.000 0.997 18 E CA 1.709 58.190 56.400 0.134 0.000 0.810 18 E CB -0.753 29.023 29.700 0.127 0.000 0.738 18 E HN 0.796 nan 8.360 nan 0.000 0.467 19 T N 0.367 114.943 114.554 0.037 0.000 2.720 19 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 19 T C 2.055 176.761 174.700 0.011 0.000 1.037 19 T CA 1.517 63.639 62.100 0.036 0.000 1.144 19 T CB -0.226 68.644 68.868 0.003 0.000 0.864 19 T HN 0.132 nan 8.240 nan 0.000 0.444 20 S N 1.891 117.579 115.700 -0.020 0.000 2.359 20 S HA -0.159 4.310 4.470 -0.001 0.000 0.224 20 S C 2.549 177.088 174.600 -0.102 0.000 1.035 20 S CA 1.608 59.768 58.200 -0.067 0.000 1.018 20 S CB -0.493 62.673 63.200 -0.058 0.000 0.876 20 S HN 0.769 nan 8.310 nan 0.000 0.448 21 S N 1.330 116.991 115.700 -0.064 0.000 2.377 21 S HA 0.005 4.474 4.470 -0.001 0.000 0.223 21 S C 1.647 175.999 174.600 -0.413 0.000 1.030 21 S CA 0.593 58.656 58.200 -0.227 0.000 0.970 21 S CB -0.798 62.350 63.200 -0.086 0.000 0.830 21 S HN 0.406 nan 8.310 nan 0.000 0.473 22 F N 3.402 123.148 119.950 -0.339 0.000 2.161 22 F HA 0.044 4.570 4.527 -0.001 0.000 0.300 22 F C 2.508 178.120 175.800 -0.312 0.000 1.089 22 F CA 0.590 58.388 58.000 -0.337 0.000 1.282 22 F CB -0.966 37.908 39.000 -0.210 0.000 1.010 22 F HN 0.279 nan 8.300 nan 0.000 0.485 23 A N -0.362 122.247 122.820 -0.352 0.000 1.933 23 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 23 A C 2.361 179.668 177.584 -0.461 0.000 1.175 23 A CA 1.905 53.705 52.037 -0.395 0.000 0.628 23 A CB -1.356 17.511 19.000 -0.222 0.000 0.814 23 A HN 0.265 nan 8.150 nan 0.000 0.444 24 V N 0.574 120.180 119.914 -0.514 0.000 2.261 24 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 24 V C 2.430 178.013 176.094 -0.852 0.000 1.047 24 V CA 1.794 63.672 62.300 -0.704 0.000 1.015 24 V CB -0.622 30.688 31.823 -0.856 0.000 0.642 24 V HN 0.526 nan 8.190 nan 0.000 0.446 25 I N 0.010 120.099 120.570 -0.802 0.000 2.264 25 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 25 I C 2.504 178.402 176.117 -0.365 0.000 1.111 25 I CA 1.638 62.609 61.300 -0.548 0.000 1.382 25 I CB -1.184 36.527 38.000 -0.481 0.000 1.060 25 I HN 0.499 nan 8.210 nan 0.000 0.418 26 E N 0.325 120.189 120.200 -0.559 0.000 2.047 26 E HA -0.262 4.087 4.350 -0.001 0.000 0.191 26 E C 2.043 178.514 176.600 -0.216 0.000 0.987 26 E CA 1.197 57.334 56.400 -0.438 0.000 0.799 26 E CB -0.022 29.319 29.700 -0.598 0.000 0.752 26 E HN 0.361 nan 8.360 nan 0.000 0.449 27 E N 0.431 120.505 120.200 -0.210 0.000 2.077 27 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 27 E C 1.590 178.258 176.600 0.113 0.000 0.989 27 E CA 1.273 57.635 56.400 -0.064 0.000 0.800 27 E CB -0.257 29.394 29.700 -0.081 0.000 0.746 27 E HN 0.260 nan 8.360 nan 0.000 0.452 28 W N 0.593 121.811 121.300 -0.137 0.000 2.338 28 W HA 0.008 4.668 4.660 -0.001 0.000 0.304 28 W C 2.448 178.919 176.519 -0.080 0.000 1.212 28 W CA 1.361 58.646 57.345 -0.100 0.000 1.264 28 W CB -1.273 28.125 29.460 -0.104 0.000 1.142 28 W HN 0.270 nan 8.180 nan 0.000 0.512 29 A N -0.779 122.121 122.820 0.134 0.000 2.066 29 A HA 0.243 4.562 4.320 -0.001 0.000 0.218 29 A C 1.893 179.497 177.584 0.033 0.000 1.157 29 A CA 2.048 54.124 52.037 0.065 0.000 0.670 29 A CB -0.568 18.449 19.000 0.029 0.000 0.804 29 A HN 0.121 nan 8.150 nan 0.000 0.453 30 A N -1.449 121.386 122.820 0.025 0.000 2.195 30 A HA 0.518 4.838 4.320 -0.001 0.000 0.212 30 A C 2.189 179.780 177.584 0.013 0.000 2.368 30 A CA 0.877 52.919 52.037 0.008 0.000 1.424 30 A CB -1.160 17.833 19.000 -0.012 0.000 1.095 30 A HN 0.623 nan 8.150 nan 0.000 0.516 31 G N -0.545 108.262 108.800 0.012 0.000 2.440 31 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.218 31 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.218 31 G C 1.442 176.352 174.900 0.017 0.000 1.154 31 G CA 2.039 47.145 45.100 0.011 0.000 0.767 31 G HN 0.473 nan 8.290 nan 0.000 0.552 32 T N 1.390 115.968 114.554 0.039 0.000 2.674 32 T HA -0.071 4.279 4.350 -0.001 0.000 0.265 32 T C 2.421 177.101 174.700 -0.033 0.000 1.039 32 T CA 1.099 63.202 62.100 0.005 0.000 1.150 32 T CB -0.304 68.569 68.868 0.008 0.000 0.864 32 T HN 0.149 nan 8.240 nan 0.000 0.427 33 L N 0.752 121.958 121.223 -0.027 0.000 2.127 33 L HA -0.166 4.173 4.340 -0.001 0.000 0.211 33 L C 2.901 179.762 176.870 -0.015 0.000 1.089 33 L CA 1.329 56.151 54.840 -0.032 0.000 0.757 33 L CB -0.555 41.492 42.059 -0.020 0.000 0.899 33 L HN 0.362 nan 8.230 nan 0.000 0.434 34 Q N -0.517 119.280 119.800 -0.005 0.000 2.046 34 Q HA -0.254 4.085 4.340 -0.001 0.000 0.200 34 Q C 2.130 178.130 176.000 0.001 0.000 0.975 34 Q CA 1.602 57.404 55.803 -0.001 0.000 0.836 34 Q CB -0.086 28.652 28.738 0.001 0.000 0.896 34 Q HN 0.317 nan 8.270 nan 0.000 0.428 35 E N 1.271 121.471 120.200 0.001 0.000 2.077 35 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 35 E C 1.687 178.297 176.600 0.017 0.000 0.989 35 E CA 1.150 57.554 56.400 0.007 0.000 0.800 35 E CB -0.270 29.431 29.700 0.003 0.000 0.746 35 E HN 0.334 nan 8.360 nan 0.000 0.452 36 I N 0.474 121.050 120.570 0.010 0.000 2.163 36 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 36 I C 2.431 178.562 176.117 0.023 0.000 1.085 36 I CA 1.729 63.047 61.300 0.031 0.000 1.347 36 I CB -0.330 37.674 38.000 0.006 0.000 1.044 36 I HN 0.188 nan 8.210 nan 0.000 0.408 37 E N 1.306 121.509 120.200 0.006 0.000 2.150 37 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 37 E C 2.110 178.712 176.600 0.003 0.000 0.985 37 E CA 1.488 57.888 56.400 -0.000 0.000 0.814 37 E CB -0.478 29.220 29.700 -0.004 0.000 0.752 37 E HN 0.412 nan 8.360 nan 0.000 0.466 38 G N 0.572 109.377 108.800 0.008 0.000 2.408 38 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 38 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 38 G C 1.678 176.587 174.900 0.015 0.000 1.150 38 G CA 0.903 46.009 45.100 0.010 0.000 0.776 38 G HN 0.335 nan 8.290 nan 0.000 0.542 39 I N 1.403 121.989 120.570 0.028 0.000 2.226 39 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 39 I C 3.265 179.383 176.117 0.001 0.000 1.100 39 I CA 1.030 62.352 61.300 0.037 0.000 1.374 39 I CB -0.170 37.890 38.000 0.100 0.000 1.057 39 I HN 0.233 nan 8.210 nan 0.000 0.413 40 A N 0.608 123.421 122.820 -0.011 0.000 1.933 40 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 40 A C 2.310 179.876 177.584 -0.030 0.000 1.175 40 A CA 1.621 53.634 52.037 -0.039 0.000 0.628 40 A CB -0.408 18.569 19.000 -0.038 0.000 0.814 40 A HN 0.311 nan 8.150 nan 0.000 0.444 41 K N -0.361 120.030 120.400 -0.015 0.000 2.057 41 K HA -0.010 4.310 4.320 -0.001 0.000 0.206 41 K C 2.306 178.905 176.600 -0.003 0.000 1.050 41 K CA 1.078 57.360 56.287 -0.009 0.000 0.935 41 K CB -0.307 32.191 32.500 -0.003 0.000 0.715 41 K HN 0.425 nan 8.250 nan 0.000 0.439 42 A N 1.344 124.164 122.820 0.000 0.000 1.933 42 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 42 A C 2.324 179.910 177.584 0.003 0.000 1.175 42 A CA 1.897 53.937 52.037 0.005 0.000 0.628 42 A CB -0.680 18.325 19.000 0.009 0.000 0.814 42 A HN 0.346 nan 8.150 nan 0.000 0.444 43 A N -0.261 122.553 122.820 -0.011 0.000 1.930 43 A HA 0.217 4.536 4.320 -0.001 0.000 0.217 43 A C 2.472 180.063 177.584 0.013 0.000 1.175 43 A CA 1.886 53.914 52.037 -0.015 0.000 0.627 43 A CB -0.892 18.072 19.000 -0.060 0.000 0.815 43 A HN 1.006 nan 8.150 nan 0.000 0.443 44 A N 0.847 123.667 122.820 -0.001 0.000 1.930 44 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 44 A C 1.946 179.562 177.584 0.053 0.000 1.175 44 A CA 1.618 53.662 52.037 0.012 0.000 0.627 44 A CB -0.605 18.385 19.000 -0.017 0.000 0.815 44 A HN 0.772 nan 8.150 nan 0.000 0.443 45 E N 0.160 120.381 120.200 0.035 0.000 2.047 45 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 45 E C 2.068 178.697 176.600 0.048 0.000 0.987 45 E CA 1.075 57.497 56.400 0.037 0.000 0.799 45 E CB -0.555 29.159 29.700 0.023 0.000 0.752 45 E HN 0.437 nan 8.360 nan 0.000 0.449 46 A N 2.041 124.888 122.820 0.046 0.000 1.908 46 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 46 A C 2.251 179.873 177.584 0.064 0.000 1.181 46 A CA 1.816 53.880 52.037 0.045 0.000 0.627 46 A CB -1.063 17.954 19.000 0.029 0.000 0.818 46 A HN 0.487 nan 8.150 nan 0.000 0.445 47 H N -0.319 118.750 119.070 -0.002 0.000 2.353 47 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 47 H C 2.317 177.648 175.328 0.006 0.000 1.090 47 H CA 1.805 57.852 56.048 -0.001 0.000 1.327 47 H CB -0.407 29.346 29.762 -0.017 0.000 1.383 47 H HN 0.428 nan 8.280 nan 0.000 0.508 48 G N 0.217 109.088 108.800 0.117 0.000 2.422 48 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.218 48 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.218 48 G C 1.962 176.870 174.900 0.013 0.000 1.146 48 G CA 0.956 46.096 45.100 0.066 0.000 0.769 48 G HN 0.342 nan 8.290 nan 0.000 0.547 49 V N 1.166 121.090 119.914 0.017 0.000 2.295 49 V HA -0.169 3.950 4.120 -0.001 0.000 0.246 49 V C 2.785 178.888 176.094 0.015 0.000 1.049 49 V CA 1.687 63.998 62.300 0.018 0.000 1.024 49 V CB -0.375 31.464 31.823 0.027 0.000 0.648 49 V HN 0.401 nan 8.190 nan 0.000 0.447 50 I N -0.408 120.153 120.570 -0.015 0.000 2.252 50 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 50 I C 2.704 178.769 176.117 -0.086 0.000 1.102 50 I CA 1.503 62.794 61.300 -0.016 0.000 1.385 50 I CB -0.480 37.479 38.000 -0.068 0.000 1.064 50 I HN 0.194 nan 8.210 nan 0.000 0.414 51 R N 1.295 121.695 120.500 -0.168 0.000 2.105 51 R HA -0.191 4.148 4.340 -0.001 0.000 0.239 51 R C 1.572 177.846 176.300 -0.045 0.000 1.135 51 R CA 1.743 57.764 56.100 -0.131 0.000 0.967 51 R CB -0.178 30.061 30.300 -0.101 0.000 0.861 51 R HN 0.349 nan 8.270 nan 0.000 0.442 52 N N 0.198 118.890 118.700 -0.013 0.000 2.521 52 N HA 0.004 4.743 4.740 -0.001 0.000 0.188 52 N C -0.376 175.155 175.510 0.035 0.000 1.146 52 N CA 0.369 53.426 53.050 0.011 0.000 0.893 52 N CB 0.440 38.937 38.487 0.015 0.000 0.975 52 N HN 0.040 nan 8.380 nan 0.000 0.451 53 S N -0.273 115.464 115.700 0.062 0.000 2.585 53 S HA 0.389 4.858 4.470 -0.001 0.000 0.277 53 S C 0.209 174.906 174.600 0.162 0.000 1.241 53 S CA -0.358 57.926 58.200 0.140 0.000 1.041 53 S CB 1.646 65.021 63.200 0.292 0.000 0.987 53 S HN 0.009 nan 8.310 nan 0.000 0.512 54 T N 3.068 117.726 114.554 0.173 0.000 2.797 54 T HA 0.452 4.802 4.350 -0.001 0.000 0.279 54 T C -1.316 173.541 174.700 0.261 0.000 0.991 54 T CA -0.235 61.970 62.100 0.175 0.000 0.979 54 T CB 0.348 69.267 68.868 0.084 0.000 0.943 54 T HN 0.386 nan 8.240 nan 0.000 0.444 55 Y N 1.309 121.607 120.300 -0.003 0.000 2.360 55 Y HA 0.683 5.232 4.550 -0.003 0.000 0.337 55 Y C 0.755 176.654 175.900 -0.001 0.000 1.039 55 Y CA -0.597 57.503 58.100 -0.001 0.000 1.109 55 Y CB 1.782 40.243 38.460 0.001 0.000 1.201 55 Y HN 0.858 nan 8.280 nan 0.000 0.458 56 G N 1.838 110.666 108.800 0.047 0.000 3.176 56 G HA2 0.268 4.228 3.960 -0.001 0.000 0.272 56 G HA3 0.268 4.228 3.960 -0.001 0.000 0.272 56 G C 0.343 175.242 174.900 -0.001 0.000 1.349 56 G CA -0.843 44.273 45.100 0.027 0.000 0.953 56 G HN 0.555 nan 8.290 nan 0.000 0.559 57 R N -0.830 119.667 120.500 -0.004 0.000 2.127 57 R HA -0.072 4.268 4.340 -0.001 0.000 0.238 57 R C 2.595 178.874 176.300 -0.035 0.000 1.134 57 R CA 1.841 57.934 56.100 -0.011 0.000 0.975 57 R CB -0.434 29.861 30.300 -0.007 0.000 0.865 57 R HN 0.478 nan 8.270 nan 0.000 0.447 58 A N 0.364 123.152 122.820 -0.055 0.000 2.024 58 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 58 A C 1.883 179.401 177.584 -0.110 0.000 1.164 58 A CA 1.363 53.356 52.037 -0.073 0.000 0.643 58 A CB -0.251 18.703 19.000 -0.077 0.000 0.806 58 A HN 0.343 nan 8.150 nan 0.000 0.451 59 Q N -0.829 118.872 119.800 -0.166 0.000 2.378 59 Q HA 0.243 4.583 4.340 -0.001 0.000 0.205 59 Q C 1.959 177.901 176.000 -0.096 0.000 0.954 59 Q CA 1.135 56.788 55.803 -0.249 0.000 0.901 59 Q CB -0.417 27.950 28.738 -0.619 0.000 0.981 59 Q HN 0.652 nan 8.270 nan 0.000 0.483 60 A N -0.092 122.702 122.820 -0.044 0.000 2.178 60 A HA -0.012 4.308 4.320 -0.001 0.000 0.211 60 A C 1.497 179.064 177.584 -0.029 0.000 1.157 60 A CA 0.490 52.518 52.037 -0.016 0.000 0.780 60 A CB 0.066 19.066 19.000 0.000 0.000 0.828 60 A HN 0.254 nan 8.150 nan 0.000 0.476 61 E N -0.662 119.515 120.200 -0.038 0.000 2.442 61 E HA 0.078 4.427 4.350 -0.001 0.000 0.195 61 E C 0.459 177.039 176.600 -0.033 0.000 1.030 61 E CA 0.290 56.670 56.400 -0.034 0.000 0.869 61 E CB 0.266 29.946 29.700 -0.033 0.000 0.857 61 E HN 0.392 nan 8.360 nan 0.000 0.505 62 K N 0.483 120.860 120.400 -0.038 0.000 2.468 62 K HA 0.307 4.626 4.320 -0.001 0.000 0.252 62 K C -1.325 175.265 176.600 -0.017 0.000 0.932 62 K CA -0.457 55.813 56.287 -0.028 0.000 0.794 62 K CB 1.964 34.444 32.500 -0.033 0.000 1.241 62 K HN -0.183 nan 8.250 nan 0.000 0.428 63 S N 4.692 120.391 115.700 -0.002 0.000 2.465 63 S HA 0.267 4.737 4.470 -0.001 0.000 0.279 63 S C -2.393 172.244 174.600 0.063 0.000 1.201 63 S CA -1.098 57.120 58.200 0.030 0.000 1.053 63 S CB 0.781 63.995 63.200 0.023 0.000 0.953 63 S HN 0.451 nan 8.310 nan 0.000 0.488 64 P HA 0.124 nan 4.420 nan 0.000 0.265 64 P C 0.213 177.558 177.300 0.075 0.000 1.222 64 P CA 0.009 63.157 63.100 0.080 0.000 0.767 64 P CB 0.519 32.284 31.700 0.108 0.000 0.801 65 E N 1.956 122.182 120.200 0.044 0.000 2.204 65 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 65 E C 1.785 178.399 176.600 0.024 0.000 0.989 65 E CA 0.770 57.190 56.400 0.034 0.000 0.824 65 E CB 0.071 29.785 29.700 0.023 0.000 0.756 65 E HN 0.591 nan 8.360 nan 0.000 0.477 66 Q N 0.666 120.478 119.800 0.020 0.000 2.084 66 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 66 Q C 2.179 178.175 176.000 -0.007 0.000 0.978 66 Q CA 1.049 56.859 55.803 0.011 0.000 0.844 66 Q CB 0.091 28.838 28.738 0.015 0.000 0.898 66 Q HN 0.315 nan 8.270 nan 0.000 0.426 67 L N 0.063 121.273 121.223 -0.021 0.000 2.072 67 L HA -0.147 4.193 4.340 -0.001 0.000 0.205 67 L C 2.460 179.245 176.870 -0.143 0.000 1.079 67 L CA 0.636 55.410 54.840 -0.111 0.000 0.752 67 L CB -0.628 41.316 42.059 -0.193 0.000 0.906 67 L HN 0.267 nan 8.230 nan 0.000 0.436 68 L N 0.404 121.596 121.223 -0.052 0.000 2.079 68 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 68 L C 2.715 179.586 176.870 0.001 0.000 1.081 68 L CA 1.509 56.348 54.840 -0.001 0.000 0.752 68 L CB -1.124 40.971 42.059 0.059 0.000 0.896 68 L HN 0.322 nan 8.230 nan 0.000 0.433 69 G N -0.639 108.163 108.800 0.003 0.000 2.402 69 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.216 69 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.216 69 G C 1.601 176.511 174.900 0.016 0.000 1.162 69 G CA 0.805 45.913 45.100 0.014 0.000 0.777 69 G HN 0.173 nan 8.290 nan 0.000 0.539 70 V N 1.002 120.916 119.914 -0.000 0.000 2.255 70 V HA -0.165 3.954 4.120 -0.001 0.000 0.247 70 V C 2.946 179.064 176.094 0.039 0.000 1.051 70 V CA 1.698 64.002 62.300 0.008 0.000 1.018 70 V CB -0.494 31.316 31.823 -0.022 0.000 0.641 70 V HN 0.339 nan 8.190 nan 0.000 0.445 71 L N -0.600 120.629 121.223 0.009 0.000 2.046 71 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 71 L C 2.632 179.566 176.870 0.106 0.000 1.077 71 L CA 1.790 56.668 54.840 0.063 0.000 0.747 71 L CB -0.589 41.464 42.059 -0.009 0.000 0.896 71 L HN 0.355 nan 8.230 nan 0.000 0.432 72 Q N 0.400 120.240 119.800 0.066 0.000 2.061 72 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 72 Q C 2.307 178.345 176.000 0.064 0.000 0.984 72 Q CA 1.710 57.550 55.803 0.061 0.000 0.846 72 Q CB -0.130 28.635 28.738 0.046 0.000 0.902 72 Q HN 0.205 nan 8.270 nan 0.000 0.421 73 R N -1.300 119.242 120.500 0.069 0.000 2.091 73 R HA -0.207 4.133 4.340 -0.001 0.000 0.238 73 R C 2.132 178.488 176.300 0.093 0.000 1.136 73 R CA 1.618 57.759 56.100 0.069 0.000 0.959 73 R CB -0.439 29.901 30.300 0.067 0.000 0.856 73 R HN 0.423 nan 8.270 nan 0.000 0.437 74 Y N 1.178 121.478 120.300 0.000 0.000 2.200 74 Y HA -0.234 4.315 4.550 -0.001 0.000 0.290 74 Y C 2.375 178.274 175.900 -0.001 0.000 1.137 74 Y CA 1.935 60.033 58.100 -0.005 0.000 1.163 74 Y CB -0.309 38.148 38.460 -0.006 0.000 0.988 74 Y HN 0.150 nan 8.280 nan 0.000 0.518 75 Q N -0.138 119.633 119.800 -0.048 0.000 2.084 75 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 75 Q C 1.590 177.539 176.000 -0.085 0.000 0.978 75 Q CA 1.924 57.657 55.803 -0.117 0.000 0.844 75 Q CB -0.128 28.602 28.738 -0.013 0.000 0.898 75 Q HN 0.459 nan 8.270 nan 0.000 0.426 76 D N 0.612 121.002 120.400 -0.016 0.000 2.123 76 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 76 D C 1.946 178.233 176.300 -0.022 0.000 0.992 76 D CA 0.909 54.927 54.000 0.030 0.000 0.833 76 D CB -0.243 40.575 40.800 0.031 0.000 0.954 76 D HN 0.262 nan 8.370 nan 0.000 0.455 77 L N 0.332 121.503 121.223 -0.086 0.000 2.017 77 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 77 L C 2.334 179.110 176.870 -0.156 0.000 1.073 77 L CA 1.539 56.310 54.840 -0.115 0.000 0.745 77 L CB -0.335 41.653 42.059 -0.118 0.000 0.894 77 L HN 0.032 nan 8.230 nan 0.000 0.432 78 C N -0.467 118.659 119.300 -0.290 0.000 2.413 78 C HA -0.243 4.216 4.460 -0.001 0.000 0.276 78 C C 2.666 177.638 174.990 -0.029 0.000 1.248 78 C CA 1.264 60.128 59.018 -0.257 0.000 1.742 78 C CB -1.538 25.943 27.740 -0.432 0.000 2.017 78 C HN 0.724 nan 8.230 nan 0.000 0.481 79 H N 0.926 119.924 119.070 -0.120 0.000 2.290 79 H HA -0.160 4.395 4.556 -0.001 0.000 0.298 79 H C 2.010 177.370 175.328 0.054 0.000 1.087 79 H CA 1.835 57.859 56.048 -0.040 0.000 1.291 79 H CB -0.131 29.602 29.762 -0.048 0.000 1.369 79 H HN 0.417 nan 8.280 nan 0.000 0.492 80 N N 0.450 119.111 118.700 -0.065 0.000 2.069 80 N HA -0.142 4.597 4.740 -0.001 0.000 0.191 80 N C 2.195 177.764 175.510 0.099 0.000 1.031 80 N CA 1.285 54.288 53.050 -0.079 0.000 0.852 80 N CB -0.556 37.891 38.487 -0.067 0.000 1.018 80 N HN 0.203 nan 8.380 nan 0.000 0.423 81 V N 0.787 120.762 119.914 0.102 0.000 2.287 81 V HA -0.261 3.859 4.120 -0.001 0.000 0.248 81 V C 2.038 178.284 176.094 0.253 0.000 1.053 81 V CA 1.494 63.889 62.300 0.158 0.000 1.027 81 V CB -0.770 30.980 31.823 -0.122 0.000 0.646 81 V HN 0.277 nan 8.190 nan 0.000 0.447 82 Y N 0.372 120.725 120.300 0.088 0.000 2.081 82 Y HA -0.342 4.208 4.550 -0.001 0.000 0.280 82 Y C 2.637 178.619 175.900 0.137 0.000 1.163 82 Y CA 2.316 60.481 58.100 0.108 0.000 1.135 82 Y CB -0.543 37.970 38.460 0.088 0.000 0.970 82 Y HN 0.253 nan 8.280 nan 0.000 0.498 83 C N 0.179 119.694 119.300 0.358 0.000 2.435 83 C HA -0.174 4.285 4.460 -0.001 0.000 0.279 83 C C 2.570 177.627 174.990 0.112 0.000 1.321 83 C CA 1.272 60.433 59.018 0.239 0.000 1.752 83 C CB -1.165 26.699 27.740 0.207 0.000 1.959 83 C HN 0.637 nan 8.230 nan 0.000 0.500 84 Q N 0.711 120.590 119.800 0.133 0.000 2.083 84 Q HA -0.069 4.270 4.340 -0.001 0.000 0.198 84 Q C 2.529 178.523 176.000 -0.010 0.000 0.969 84 Q CA 1.586 57.418 55.803 0.048 0.000 0.838 84 Q CB -0.307 28.518 28.738 0.145 0.000 0.900 84 Q HN 0.721 nan 8.270 nan 0.000 0.436 85 A N 1.272 124.199 122.820 0.179 0.000 1.908 85 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 85 A C 1.907 179.462 177.584 -0.050 0.000 1.181 85 A CA 1.421 53.529 52.037 0.118 0.000 0.627 85 A CB -0.371 18.718 19.000 0.149 0.000 0.818 85 A HN 0.221 nan 8.150 nan 0.000 0.445 86 E N -0.417 119.721 120.200 -0.103 0.000 2.153 86 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 86 E C 2.118 178.679 176.600 -0.064 0.000 0.988 86 E CA 1.597 57.932 56.400 -0.108 0.000 0.811 86 E CB -0.742 28.901 29.700 -0.096 0.000 0.746 86 E HN 0.623 nan 8.360 nan 0.000 0.466 87 T N 1.770 116.313 114.554 -0.018 0.000 2.684 87 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 87 T C 2.120 176.816 174.700 -0.007 0.000 1.036 87 T CA 1.120 63.249 62.100 0.048 0.000 1.148 87 T CB -0.220 68.674 68.868 0.043 0.000 0.863 87 T HN 0.140 nan 8.240 nan 0.000 0.436 88 I N 0.605 121.122 120.570 -0.089 0.000 2.226 88 I HA -0.164 4.006 4.170 -0.001 0.000 0.245 88 I C 2.794 178.908 176.117 -0.005 0.000 1.100 88 I CA 1.274 62.531 61.300 -0.072 0.000 1.374 88 I CB -0.410 37.492 38.000 -0.165 0.000 1.057 88 I HN 0.129 nan 8.210 nan 0.000 0.413 89 R N 0.272 120.755 120.500 -0.029 0.000 2.081 89 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 89 R C 2.345 178.613 176.300 -0.053 0.000 1.131 89 R CA 1.900 57.985 56.100 -0.026 0.000 0.960 89 R CB -0.780 29.494 30.300 -0.042 0.000 0.856 89 R HN 0.352 nan 8.270 nan 0.000 0.436 90 T N 1.020 115.508 114.554 -0.110 0.000 2.746 90 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 90 T C 2.043 176.679 174.700 -0.106 0.000 1.039 90 T CA 1.353 63.331 62.100 -0.204 0.000 1.142 90 T CB -0.191 68.366 68.868 -0.518 0.000 0.866 90 T HN -0.002 nan 8.240 nan 0.000 0.444 91 V N 1.320 121.231 119.914 -0.005 0.000 2.332 91 V HA -0.156 3.964 4.120 -0.001 0.000 0.248 91 V C 2.333 178.463 176.094 0.060 0.000 1.055 91 V CA 1.561 63.911 62.300 0.083 0.000 1.038 91 V CB -0.586 31.323 31.823 0.143 0.000 0.651 91 V HN 0.498 nan 8.190 nan 0.000 0.450 92 I N 0.280 120.878 120.570 0.046 0.000 2.233 92 I HA -0.145 4.025 4.170 -0.001 0.000 0.243 92 I C 2.661 178.767 176.117 -0.018 0.000 1.093 92 I CA 1.374 62.687 61.300 0.021 0.000 1.380 92 I CB -0.671 37.342 38.000 0.021 0.000 1.067 92 I HN 0.254 nan 8.210 nan 0.000 0.413 93 A N 1.584 124.388 122.820 -0.027 0.000 1.972 93 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 93 A C 2.241 179.810 177.584 -0.025 0.000 1.169 93 A CA 1.571 53.588 52.037 -0.033 0.000 0.635 93 A CB -0.936 18.045 19.000 -0.030 0.000 0.810 93 A HN 0.636 nan 8.150 nan 0.000 0.446 94 I N -4.489 116.066 120.570 -0.025 0.000 3.444 94 I HA 0.104 4.274 4.170 -0.001 0.000 0.287 94 I C 1.414 177.533 176.117 0.004 0.000 1.302 94 I CA 0.684 61.978 61.300 -0.011 0.000 1.368 94 I CB -0.090 37.903 38.000 -0.011 0.000 1.048 94 I HN 0.101 nan 8.210 nan 0.000 0.487 95 R N 0.722 121.221 120.500 -0.002 0.000 2.508 95 R HA 0.455 4.794 4.340 -0.001 0.000 0.300 95 R C 0.220 176.506 176.300 -0.022 0.000 0.970 95 R CA -0.380 55.719 56.100 -0.002 0.000 1.102 95 R CB 0.622 30.927 30.300 0.009 0.000 1.246 95 R HN 0.296 nan 8.270 nan 0.000 0.539 96 I N 4.321 124.871 120.570 -0.033 0.000 2.662 96 I HA 0.018 4.187 4.170 -0.001 0.000 0.285 96 I C -1.586 174.528 176.117 -0.004 0.000 1.161 96 I CA -1.251 60.023 61.300 -0.044 0.000 1.415 96 I CB 0.333 38.306 38.000 -0.044 0.000 1.385 96 I HN -0.089 nan 8.210 nan 0.000 0.552 97 P HA 0.128 nan 4.420 nan 0.000 0.284 97 P C -0.527 176.791 177.300 0.031 0.000 1.292 97 P CA -0.721 62.383 63.100 0.006 0.000 0.800 97 P CB 0.482 32.176 31.700 -0.010 0.000 1.188 98 E N 0.227 120.445 120.200 0.031 0.000 2.608 98 E HA -0.153 4.196 4.350 -0.001 0.000 0.259 98 E C 0.102 176.745 176.600 0.072 0.000 0.951 98 E CA 0.174 56.606 56.400 0.054 0.000 0.945 98 E CB 0.026 29.747 29.700 0.035 0.000 0.916 98 E HN 0.369 nan 8.360 nan 0.000 0.477 99 H N 5.220 124.302 119.070 0.020 0.000 3.046 99 H HA 0.099 4.654 4.556 -0.001 0.000 0.303 99 H C -0.602 174.735 175.328 0.016 0.000 1.002 99 H CA 0.857 56.919 56.048 0.024 0.000 1.460 99 H CB 0.307 30.083 29.762 0.023 0.000 1.493 99 H HN 0.420 nan 8.280 nan 0.000 0.559 100 K N 3.214 123.461 120.400 -0.256 0.000 2.509 100 K HA 0.148 4.467 4.320 -0.001 0.000 0.266 100 K C 0.137 176.624 176.600 -0.188 0.000 0.987 100 K CA -0.878 55.336 56.287 -0.122 0.000 0.868 100 K CB 1.655 34.115 32.500 -0.067 0.000 1.421 100 K HN 0.541 nan 8.250 nan 0.000 0.444 101 E N 1.754 121.909 120.200 -0.075 0.000 2.419 101 E HA 0.017 4.366 4.350 -0.001 0.000 0.190 101 E C -0.392 176.179 176.600 -0.049 0.000 1.040 101 E CA 0.306 56.671 56.400 -0.059 0.000 0.900 101 E CB 0.320 30.014 29.700 -0.010 0.000 1.054 101 E HN 0.593 nan 8.360 nan 0.000 0.462 102 E N -0.691 119.476 120.200 -0.055 0.000 2.445 102 E HA 0.276 4.625 4.350 -0.001 0.000 0.279 102 E C -0.817 175.758 176.600 -0.043 0.000 1.018 102 E CA -0.783 55.593 56.400 -0.039 0.000 0.816 102 E CB 0.864 30.548 29.700 -0.026 0.000 1.356 102 E HN -0.218 nan 8.360 nan 0.000 0.462 103 D N 0.060 120.440 120.400 -0.034 0.000 2.723 103 D HA -0.141 4.498 4.640 -0.001 0.000 0.236 103 D C -0.588 175.690 176.300 -0.037 0.000 1.138 103 D CA 0.688 54.668 54.000 -0.033 0.000 0.676 103 D CB -1.337 39.444 40.800 -0.032 0.000 1.069 103 D HN 0.528 nan 8.370 nan 0.000 0.430 104 N N -0.194 118.485 118.700 -0.035 0.000 2.214 104 N HA 0.179 4.918 4.740 -0.001 0.000 0.214 104 N C 1.801 177.301 175.510 -0.017 0.000 1.132 104 N CA -0.216 52.816 53.050 -0.030 0.000 0.856 104 N CB 0.172 38.637 38.487 -0.037 0.000 1.020 104 N HN 0.404 nan 8.380 nan 0.000 0.509 105 L N -0.436 120.773 121.223 -0.023 0.000 2.093 105 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 105 L C 2.309 179.162 176.870 -0.028 0.000 1.085 105 L CA 1.418 56.244 54.840 -0.022 0.000 0.755 105 L CB -0.503 41.539 42.059 -0.028 0.000 0.904 105 L HN 0.180 nan 8.230 nan 0.000 0.435 106 G N -0.574 108.202 108.800 -0.040 0.000 2.403 106 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.216 106 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.216 106 G C 1.589 176.459 174.900 -0.050 0.000 1.154 106 G CA 0.562 45.630 45.100 -0.054 0.000 0.784 106 G HN 0.165 nan 8.290 nan 0.000 0.538 107 V N 1.635 121.529 119.914 -0.034 0.000 2.407 107 V HA -0.150 3.970 4.120 -0.001 0.000 0.248 107 V C 3.294 179.411 176.094 0.039 0.000 1.055 107 V CA 1.907 64.191 62.300 -0.026 0.000 1.049 107 V CB -0.785 31.049 31.823 0.019 0.000 0.662 107 V HN 0.452 nan 8.190 nan 0.000 0.455 108 A N -0.119 122.739 122.820 0.062 0.000 1.933 108 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 108 A C 2.393 180.010 177.584 0.055 0.000 1.175 108 A CA 1.986 54.076 52.037 0.089 0.000 0.628 108 A CB -0.612 18.414 19.000 0.043 0.000 0.814 108 A HN 0.351 nan 8.150 nan 0.000 0.444 109 V N -0.025 119.891 119.914 0.003 0.000 2.295 109 V HA -0.345 3.774 4.120 -0.001 0.000 0.246 109 V C 2.641 178.720 176.094 -0.025 0.000 1.049 109 V CA 2.304 64.595 62.300 -0.015 0.000 1.024 109 V CB -1.041 30.754 31.823 -0.047 0.000 0.648 109 V HN 0.646 nan 8.190 nan 0.000 0.447 110 Q N -0.938 118.815 119.800 -0.078 0.000 2.061 110 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 110 Q C 2.337 178.255 176.000 -0.137 0.000 0.984 110 Q CA 1.879 57.599 55.803 -0.138 0.000 0.846 110 Q CB -0.317 28.274 28.738 -0.244 0.000 0.902 110 Q HN 0.709 nan 8.270 nan 0.000 0.421 111 H N -0.162 118.916 119.070 0.013 0.000 2.387 111 H HA -0.060 4.495 4.556 -0.001 0.000 0.299 111 H C 2.071 177.414 175.328 0.023 0.000 1.090 111 H CA 1.437 57.496 56.048 0.019 0.000 1.332 111 H CB -0.215 29.556 29.762 0.015 0.000 1.386 111 H HN 0.340 nan 8.280 nan 0.000 0.516 112 A N 0.613 123.507 122.820 0.122 0.000 1.898 112 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 112 A C 2.845 180.473 177.584 0.073 0.000 1.181 112 A CA 1.541 53.628 52.037 0.083 0.000 0.620 112 A CB -0.738 18.297 19.000 0.058 0.000 0.819 112 A HN 0.215 nan 8.150 nan 0.000 0.442 113 V N 0.011 119.964 119.914 0.064 0.000 2.379 113 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 113 V C 2.520 178.664 176.094 0.084 0.000 1.044 113 V CA 1.637 63.984 62.300 0.079 0.000 1.036 113 V CB -0.718 31.154 31.823 0.082 0.000 0.664 113 V HN 0.556 nan 8.190 nan 0.000 0.453 114 L N 0.017 121.281 121.223 0.068 0.000 2.081 114 L HA -0.261 4.079 4.340 -0.001 0.000 0.212 114 L C 2.580 179.496 176.870 0.077 0.000 1.080 114 L CA 1.992 56.873 54.840 0.069 0.000 0.754 114 L CB -0.570 41.529 42.059 0.066 0.000 0.893 114 L HN 0.335 nan 8.230 nan 0.000 0.433 115 K N 0.630 121.081 120.400 0.085 0.000 2.057 115 K HA -0.211 4.109 4.320 -0.001 0.000 0.206 115 K C 2.170 178.808 176.600 0.064 0.000 1.050 115 K CA 1.389 57.720 56.287 0.074 0.000 0.935 115 K CB -0.090 32.452 32.500 0.071 0.000 0.715 115 K HN 0.223 nan 8.250 nan 0.000 0.439 116 I N 0.947 121.558 120.570 0.068 0.000 2.226 116 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 116 I C 1.881 178.040 176.117 0.069 0.000 1.100 116 I CA 1.211 62.549 61.300 0.065 0.000 1.374 116 I CB 0.046 38.090 38.000 0.072 0.000 1.057 116 I HN 0.228 nan 8.210 nan 0.000 0.413 117 I N 0.620 121.240 120.570 0.083 0.000 2.252 117 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 117 I C 1.970 178.115 176.117 0.048 0.000 1.102 117 I CA 1.176 62.527 61.300 0.085 0.000 1.385 117 I CB -0.675 37.380 38.000 0.092 0.000 1.064 117 I HN 0.238 nan 8.210 nan 0.000 0.414 118 D N 0.745 121.171 120.400 0.044 0.000 2.123 118 D HA -0.244 4.395 4.640 -0.001 0.000 0.196 118 D C 1.996 178.324 176.300 0.047 0.000 0.992 118 D CA 1.303 55.326 54.000 0.039 0.000 0.833 118 D CB -0.268 40.560 40.800 0.047 0.000 0.954 118 D HN 0.446 nan 8.370 nan 0.000 0.455 119 E N 0.088 120.317 120.200 0.048 0.000 2.077 119 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 119 E C 2.159 178.785 176.600 0.043 0.000 0.989 119 E CA 0.432 56.861 56.400 0.048 0.000 0.800 119 E CB -0.076 29.650 29.700 0.042 0.000 0.746 119 E HN 0.099 nan 8.360 nan 0.000 0.452 120 L N 1.576 122.816 121.223 0.029 0.000 1.989 120 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 120 L C 1.923 178.812 176.870 0.032 0.000 1.071 120 L CA 2.053 56.897 54.840 0.007 0.000 0.749 120 L CB -0.466 41.588 42.059 -0.008 0.000 0.890 120 L HN 0.131 nan 8.230 nan 0.000 0.431 121 E N -0.626 119.597 120.200 0.038 0.000 2.072 121 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 121 E C 2.095 178.788 176.600 0.154 0.000 0.985 121 E CA 1.275 57.721 56.400 0.077 0.000 0.801 121 E CB -0.017 29.649 29.700 -0.058 0.000 0.750 121 E HN 0.462 nan 8.360 nan 0.000 0.452 122 I N 0.864 121.502 120.570 0.113 0.000 2.556 122 I HA -0.084 4.085 4.170 -0.001 0.000 0.251 122 I C 2.003 178.182 176.117 0.102 0.000 1.105 122 I CA 1.149 62.522 61.300 0.121 0.000 1.436 122 I CB -0.576 37.483 38.000 0.098 0.000 1.139 122 I HN -0.015 nan 8.210 nan 0.000 0.438 123 K N 0.197 120.650 120.400 0.088 0.000 2.108 123 K HA 0.038 4.357 4.320 -0.001 0.000 0.204 123 K C 2.055 178.719 176.600 0.107 0.000 1.036 123 K CA 1.268 57.609 56.287 0.091 0.000 0.965 123 K CB -0.213 32.339 32.500 0.087 0.000 0.804 123 K HN 0.127 nan 8.250 nan 0.000 0.454 124 T N 2.196 116.812 114.554 0.104 0.000 2.777 124 T HA -0.047 4.303 4.350 -0.001 0.000 0.266 124 T C 1.808 176.574 174.700 0.110 0.000 1.040 124 T CA 1.056 63.234 62.100 0.129 0.000 1.141 124 T CB -0.081 68.810 68.868 0.038 0.000 0.868 124 T HN 0.063 nan 8.240 nan 0.000 0.444 125 L N 0.328 121.594 121.223 0.072 0.000 2.446 125 L HA 0.266 4.605 4.340 -0.001 0.000 0.219 125 L C 1.767 178.646 176.870 0.015 0.000 1.116 125 L CA 0.201 55.063 54.840 0.037 0.000 0.844 125 L CB -0.608 41.481 42.059 0.049 0.000 0.970 125 L HN 0.464 nan 8.230 nan 0.000 0.457 126 G N 0.933 109.768 108.800 0.059 0.000 2.338 126 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.296 126 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.296 126 G C 0.971 175.898 174.900 0.045 0.000 1.040 126 G CA 0.640 45.777 45.100 0.063 0.000 1.004 126 G HN 0.515 nan 8.290 nan 0.000 0.509 127 S N -1.276 114.470 115.700 0.076 0.000 2.489 127 S HA 0.364 4.833 4.470 -0.001 0.000 0.228 127 S C 1.608 176.353 174.600 0.242 0.000 0.995 127 S CA 0.830 59.069 58.200 0.066 0.000 0.934 127 S CB 0.393 63.658 63.200 0.109 0.000 0.771 127 S HN 1.583 nan 8.310 nan 0.000 0.522 128 G N 1.725 110.651 108.800 0.209 0.000 2.606 128 G HA2 0.360 4.320 3.960 -0.001 0.000 0.252 128 G HA3 0.360 4.320 3.960 -0.001 0.000 0.252 128 G C 0.605 175.604 174.900 0.165 0.000 1.206 128 G CA -0.222 44.980 45.100 0.170 0.000 0.861 128 G HN 0.512 nan 8.290 nan 0.000 0.561 129 E N -0.511 119.736 120.200 0.078 0.000 2.299 129 E HA 0.053 4.403 4.350 -0.001 0.000 0.193 129 E C 0.220 176.839 176.600 0.032 0.000 0.998 129 E CA 0.648 57.057 56.400 0.014 0.000 0.851 129 E CB 0.235 29.911 29.700 -0.039 0.000 0.795 129 E HN 0.295 nan 8.360 nan 0.000 0.492 130 K N 1.612 122.041 120.400 0.049 0.000 2.535 130 K HA 0.235 4.554 4.320 -0.001 0.000 0.250 130 K C -0.995 175.639 176.600 0.057 0.000 0.948 130 K CA -0.497 55.818 56.287 0.046 0.000 0.796 130 K CB 2.256 34.774 32.500 0.030 0.000 1.216 130 K HN 0.071 nan 8.250 nan 0.000 0.432 131 S N 0.692 116.428 115.700 0.059 0.000 2.592 131 S HA 0.391 4.861 4.470 -0.001 0.000 0.271 131 S C 0.714 175.341 174.600 0.045 0.000 1.326 131 S CA -0.788 57.446 58.200 0.058 0.000 1.024 131 S CB 1.194 64.428 63.200 0.057 0.000 0.921 131 S HN 0.677 nan 8.310 nan 0.000 0.527 132 G N 0.491 109.317 108.800 0.043 0.000 2.588 132 G HA2 0.335 4.294 3.960 -0.001 0.000 0.278 132 G HA3 0.335 4.294 3.960 -0.001 0.000 0.278 132 G C 1.077 175.995 174.900 0.029 0.000 1.307 132 G CA -0.234 44.887 45.100 0.035 0.000 1.016 132 G HN 1.111 nan 8.290 nan 0.000 0.503 133 S N -1.392 114.323 115.700 0.025 0.000 2.440 133 S HA -0.067 4.402 4.470 -0.001 0.000 0.238 133 S C 2.258 176.870 174.600 0.020 0.000 1.010 133 S CA 1.368 59.580 58.200 0.020 0.000 0.972 133 S CB -0.466 62.744 63.200 0.017 0.000 0.774 133 S HN 0.936 nan 8.310 nan 0.000 0.501 134 G N 1.052 109.867 108.800 0.024 0.000 2.559 134 G HA2 0.390 4.349 3.960 -0.001 0.000 0.216 134 G HA3 0.390 4.349 3.960 -0.001 0.000 0.216 134 G C 0.968 175.882 174.900 0.023 0.000 1.126 134 G CA 0.237 45.352 45.100 0.024 0.000 0.778 134 G HN 1.256 nan 8.290 nan 0.000 0.543 135 G N -0.930 107.885 108.800 0.025 0.000 2.584 135 G HA2 0.328 4.287 3.960 -0.001 0.000 0.229 135 G HA3 0.328 4.287 3.960 -0.001 0.000 0.229 135 G C -0.006 174.911 174.900 0.029 0.000 1.320 135 G CA -0.063 45.051 45.100 0.023 0.000 0.891 135 G HN 1.487 nan 8.290 nan 0.000 0.573 136 A N 0.544 123.377 122.820 0.022 0.000 2.586 136 A HA 0.779 5.098 4.320 -0.001 0.000 0.320 136 A C -0.566 177.020 177.584 0.003 0.000 1.281 136 A CA 0.019 52.072 52.037 0.027 0.000 0.775 136 A CB 1.244 20.265 19.000 0.035 0.000 1.122 136 A HN 0.730 nan 8.150 nan 0.000 0.470 137 P HA -0.037 nan 4.420 nan 0.000 0.223 137 P C 0.805 178.037 177.300 -0.113 0.000 1.151 137 P CA 0.979 64.059 63.100 -0.033 0.000 0.787 137 P CB 0.032 31.742 31.700 0.016 0.000 0.788 138 T N 0.872 115.389 114.554 -0.062 0.000 2.907 138 T HA 0.203 4.552 4.350 -0.001 0.000 0.298 138 T C -1.574 173.061 174.700 -0.109 0.000 1.017 138 T CA -1.500 60.536 62.100 -0.106 0.000 1.118 138 T CB 0.757 69.659 68.868 0.056 0.000 0.948 138 T HN -0.128 nan 8.240 nan 0.000 0.531 139 P HA 0.202 nan 4.420 nan 0.000 0.218 139 P C 0.119 177.354 177.300 -0.107 0.000 1.149 139 P CA 0.755 63.769 63.100 -0.143 0.000 0.817 139 P CB 0.217 31.815 31.700 -0.170 0.000 0.785 140 I N -2.403 118.139 120.570 -0.047 0.000 2.827 140 I HA 0.548 4.718 4.170 -0.001 0.000 0.298 140 I C -0.127 176.061 176.117 0.119 0.000 1.235 140 I CA -1.109 60.208 61.300 0.027 0.000 1.021 140 I CB 2.113 40.120 38.000 0.011 0.000 1.259 140 I HN -0.114 nan 8.210 nan 0.000 0.427 141 G N 3.664 112.539 108.800 0.125 0.000 2.671 141 G HA2 0.301 4.260 3.960 -0.001 0.000 0.275 141 G HA3 0.301 4.260 3.960 -0.001 0.000 0.275 141 G C 0.328 175.227 174.900 -0.002 0.000 1.368 141 G CA -0.535 44.611 45.100 0.077 0.000 1.044 141 G HN 0.657 nan 8.290 nan 0.000 0.543 142 M N -0.944 118.489 119.600 -0.279 0.000 2.267 142 M HA 0.027 4.507 4.480 -0.001 0.000 0.263 142 M C 0.603 176.518 176.300 -0.641 0.000 1.063 142 M CA 1.445 56.373 55.300 -0.619 0.000 1.090 142 M CB -0.389 31.558 32.600 -1.087 0.000 1.392 142 M HN 0.452 nan 8.290 nan 0.000 0.422 143 Y N -1.026 119.309 120.300 0.058 0.000 2.764 143 Y HA 0.573 5.122 4.550 -0.002 0.000 0.350 143 Y C 1.490 177.458 175.900 0.114 0.000 0.982 143 Y CA -0.275 57.860 58.100 0.058 0.000 1.431 143 Y CB -0.917 37.562 38.460 0.031 0.000 1.326 143 Y HN 0.201 nan 8.280 nan 0.000 0.550 144 A N 0.234 123.178 122.820 0.207 0.000 1.930 144 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 144 A C 2.036 179.762 177.584 0.236 0.000 1.175 144 A CA 1.287 53.491 52.037 0.278 0.000 0.627 144 A CB -0.327 18.851 19.000 0.297 0.000 0.815 144 A HN 0.516 nan 8.150 nan 0.000 0.443 145 L N -0.023 121.304 121.223 0.174 0.000 2.017 145 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 145 L C 2.424 179.367 176.870 0.122 0.000 1.073 145 L CA 2.423 57.346 54.840 0.138 0.000 0.745 145 L CB -0.934 41.193 42.059 0.113 0.000 0.894 145 L HN 0.480 nan 8.230 nan 0.000 0.432 146 R N -0.051 120.522 120.500 0.122 0.000 2.083 146 R HA -0.164 4.176 4.340 -0.001 0.000 0.237 146 R C 2.128 178.467 176.300 0.065 0.000 1.137 146 R CA 1.797 57.945 56.100 0.081 0.000 0.951 146 R CB -0.344 30.011 30.300 0.091 0.000 0.851 146 R HN 0.520 nan 8.270 nan 0.000 0.434 147 E N -0.889 119.393 120.200 0.136 0.000 2.049 147 E HA -0.289 4.060 4.350 -0.001 0.000 0.198 147 E C 1.816 178.407 176.600 -0.015 0.000 1.007 147 E CA 1.798 58.303 56.400 0.175 0.000 0.809 147 E CB -0.431 29.501 29.700 0.387 0.000 0.749 147 E HN 0.432 nan 8.360 nan 0.000 0.450 148 Y N 1.520 121.545 120.300 -0.460 0.000 2.145 148 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 148 Y C 2.022 177.641 175.900 -0.468 0.000 1.145 148 Y CA 1.412 58.871 58.100 -1.069 0.000 1.148 148 Y CB -0.369 37.495 38.460 -0.993 0.000 0.981 148 Y HN -0.064 nan 8.280 nan 0.000 0.507 149 L N -0.842 120.173 121.223 -0.347 0.000 2.017 149 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 149 L C 2.849 179.569 176.870 -0.249 0.000 1.073 149 L CA 1.689 56.332 54.840 -0.328 0.000 0.745 149 L CB -1.029 40.957 42.059 -0.121 0.000 0.894 149 L HN 0.249 nan 8.230 nan 0.000 0.432 150 S N -0.326 115.286 115.700 -0.147 0.000 2.359 150 S HA -0.241 4.228 4.470 -0.001 0.000 0.224 150 S C 2.124 176.666 174.600 -0.095 0.000 1.035 150 S CA 1.481 59.629 58.200 -0.087 0.000 1.018 150 S CB -0.161 63.024 63.200 -0.025 0.000 0.876 150 S HN 0.449 nan 8.310 nan 0.000 0.448 151 A N 1.354 124.112 122.820 -0.104 0.000 1.877 151 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 151 A C 2.251 179.764 177.584 -0.119 0.000 1.186 151 A CA 1.588 53.595 52.037 -0.050 0.000 0.620 151 A CB -0.710 18.337 19.000 0.077 0.000 0.822 151 A HN 0.593 nan 8.150 nan 0.000 0.443 152 R N -0.682 119.645 120.500 -0.287 0.000 2.066 152 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 152 R C 2.588 178.785 176.300 -0.172 0.000 1.131 152 R CA 1.521 57.452 56.100 -0.281 0.000 0.955 152 R CB -0.339 29.634 30.300 -0.545 0.000 0.851 152 R HN 0.527 nan 8.270 nan 0.000 0.432 153 S N -0.531 115.066 115.700 -0.172 0.000 2.370 153 S HA -0.160 4.309 4.470 -0.001 0.000 0.226 153 S C 1.717 176.277 174.600 -0.067 0.000 1.033 153 S CA 2.061 60.197 58.200 -0.106 0.000 1.011 153 S CB -0.309 62.835 63.200 -0.094 0.000 0.852 153 S HN 0.458 nan 8.310 nan 0.000 0.457 154 T N 1.449 115.968 114.554 -0.058 0.000 2.684 154 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 154 T C 1.798 176.484 174.700 -0.024 0.000 1.036 154 T CA 1.655 63.736 62.100 -0.032 0.000 1.148 154 T CB -0.486 68.369 68.868 -0.021 0.000 0.863 154 T HN 0.289 nan 8.240 nan 0.000 0.436 155 V N 1.150 121.049 119.914 -0.026 0.000 2.453 155 V HA -0.115 4.004 4.120 -0.001 0.000 0.247 155 V C 2.414 178.501 176.094 -0.010 0.000 1.048 155 V CA 1.499 63.793 62.300 -0.011 0.000 1.049 155 V CB -0.556 31.267 31.823 -0.001 0.000 0.672 155 V HN 0.528 nan 8.190 nan 0.000 0.457 156 E N -0.029 120.156 120.200 -0.025 0.000 2.017 156 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 156 E C 2.054 178.643 176.600 -0.018 0.000 0.997 156 E CA 1.557 57.944 56.400 -0.023 0.000 0.804 156 E CB -0.241 29.435 29.700 -0.040 0.000 0.757 156 E HN 0.499 nan 8.360 nan 0.000 0.448 157 D N 0.554 120.941 120.400 -0.023 0.000 2.172 157 D HA -0.171 4.469 4.640 -0.001 0.000 0.196 157 D C 1.748 178.042 176.300 -0.011 0.000 0.999 157 D CA 1.189 55.179 54.000 -0.017 0.000 0.856 157 D CB -0.044 40.745 40.800 -0.019 0.000 0.934 157 D HN 0.090 nan 8.370 nan 0.000 0.453 158 K N -0.221 120.174 120.400 -0.008 0.000 2.057 158 K HA -0.034 4.285 4.320 -0.001 0.000 0.206 158 K C 2.292 178.892 176.600 -0.000 0.000 1.050 158 K CA 0.547 56.832 56.287 -0.003 0.000 0.935 158 K CB -0.028 32.472 32.500 -0.001 0.000 0.715 158 K HN 0.168 nan 8.250 nan 0.000 0.439 159 L N 0.557 121.781 121.223 0.002 0.000 2.179 159 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 159 L C 2.096 178.966 176.870 0.001 0.000 1.096 159 L CA 0.674 55.517 54.840 0.006 0.000 0.779 159 L CB -0.107 41.960 42.059 0.013 0.000 0.922 159 L HN 0.138 nan 8.230 nan 0.000 0.443 160 L N -0.824 120.396 121.223 -0.004 0.000 2.270 160 L HA 0.179 4.518 4.340 -0.001 0.000 0.210 160 L C 1.124 177.990 176.870 -0.006 0.000 1.104 160 L CA 0.463 55.299 54.840 -0.007 0.000 0.804 160 L CB -0.576 41.476 42.059 -0.011 0.000 0.937 160 L HN 0.412 nan 8.230 nan 0.000 0.450 173 G N 0.834 109.634 108.800 -0.001 0.000 2.614 173 G HA2 0.470 4.429 3.960 -0.001 0.000 0.239 173 G HA3 0.470 4.429 3.960 -0.001 0.000 0.239 173 G C 0.740 175.641 174.900 0.002 0.000 1.240 173 G CA 0.628 45.728 45.100 0.000 0.000 0.842 173 G HN 1.346 nan 8.290 nan 0.000 0.584 174 S N -0.299 115.403 115.700 0.003 0.000 2.572 174 S HA 0.101 4.571 4.470 -0.001 0.000 0.279 174 S C 0.945 175.549 174.600 0.006 0.000 1.341 174 S CA -0.274 57.929 58.200 0.005 0.000 1.043 174 S CB 0.997 64.200 63.200 0.005 0.000 0.887 174 S HN 0.531 nan 8.310 nan 0.000 0.516 175 Q N 2.110 121.913 119.800 0.006 0.000 2.280 175 Q HA 0.145 4.484 4.340 -0.001 0.000 0.201 175 Q C 0.369 176.373 176.000 0.008 0.000 0.890 175 Q CA 0.029 55.836 55.803 0.007 0.000 0.947 175 Q CB 0.364 29.105 28.738 0.005 0.000 1.081 175 Q HN 0.667 nan 8.270 nan 0.000 0.502 176 S N 2.930 118.635 115.700 0.008 0.000 2.498 176 S HA 0.101 4.571 4.470 -0.001 0.000 0.281 176 S C -1.234 173.372 174.600 0.011 0.000 1.265 176 S CA -1.148 57.056 58.200 0.008 0.000 1.071 176 S CB 0.815 64.019 63.200 0.007 0.000 0.894 176 S HN 0.062 nan 8.310 nan 0.000 0.491 177 P HA -0.025 nan 4.420 nan 0.000 0.219 177 P C 1.228 178.534 177.300 0.010 0.000 1.150 177 P CA 0.848 63.955 63.100 0.012 0.000 0.814 177 P CB -0.007 31.698 31.700 0.009 0.000 0.787 178 S N -0.135 115.568 115.700 0.006 0.000 2.428 178 S HA -0.059 4.411 4.470 -0.001 0.000 0.230 178 S C 1.845 176.447 174.600 0.003 0.000 1.014 178 S CA 0.438 58.639 58.200 0.001 0.000 0.957 178 S CB -0.952 62.248 63.200 -0.000 0.000 0.784 178 S HN 0.049 nan 8.310 nan 0.000 0.499 179 L N 1.365 122.593 121.223 0.009 0.000 2.083 179 L HA 0.006 4.346 4.340 -0.001 0.000 0.209 179 L C 1.978 178.861 176.870 0.022 0.000 1.083 179 L CA 1.342 56.190 54.840 0.013 0.000 0.752 179 L CB -0.520 41.547 42.059 0.014 0.000 0.899 179 L HN 0.235 nan 8.230 nan 0.000 0.433 180 L N -1.004 120.237 121.223 0.029 0.000 2.056 180 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 180 L C 2.250 179.139 176.870 0.032 0.000 1.078 180 L CA 1.727 56.600 54.840 0.055 0.000 0.749 180 L CB -0.563 41.533 42.059 0.062 0.000 0.901 180 L HN 0.253 nan 8.230 nan 0.000 0.433 181 L N -0.846 120.374 121.223 -0.006 0.000 2.201 181 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 181 L C 2.482 179.304 176.870 -0.079 0.000 1.105 181 L CA 1.214 56.017 54.840 -0.061 0.000 0.775 181 L CB -0.543 41.489 42.059 -0.044 0.000 0.913 181 L HN 0.395 nan 8.230 nan 0.000 0.440 182 E N 0.455 120.636 120.200 -0.031 0.000 2.153 182 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 182 E C 2.212 178.807 176.600 -0.008 0.000 0.988 182 E CA 0.881 57.272 56.400 -0.015 0.000 0.811 182 E CB 0.057 29.760 29.700 0.006 0.000 0.746 182 E HN 0.319 nan 8.360 nan 0.000 0.466 183 L N 1.319 122.545 121.223 0.005 0.000 2.017 183 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 183 L C 2.535 179.391 176.870 -0.023 0.000 1.073 183 L CA 1.856 56.729 54.840 0.054 0.000 0.745 183 L CB -0.392 41.760 42.059 0.155 0.000 0.894 183 L HN -0.007 nan 8.230 nan 0.000 0.432 184 R N -1.172 119.119 120.500 -0.350 0.000 2.073 184 R HA -0.235 4.104 4.340 -0.001 0.000 0.234 184 R C 2.397 178.511 176.300 -0.310 0.000 1.134 184 R CA 1.762 57.364 56.100 -0.830 0.000 0.952 184 R CB -0.279 29.341 30.300 -1.133 0.000 0.850 184 R HN 0.392 nan 8.270 nan 0.000 0.433 185 Q N 0.578 120.275 119.800 -0.171 0.000 2.170 185 Q HA -0.084 4.255 4.340 -0.001 0.000 0.203 185 Q C 1.864 177.895 176.000 0.051 0.000 0.976 185 Q CA 1.589 57.356 55.803 -0.059 0.000 0.858 185 Q CB -0.123 28.592 28.738 -0.039 0.000 0.907 185 Q HN 0.457 nan 8.270 nan 0.000 0.433 186 I N 0.310 120.947 120.570 0.113 0.000 2.142 186 I HA -0.302 3.867 4.170 -0.001 0.000 0.240 186 I C 1.592 177.971 176.117 0.437 0.000 1.078 186 I CA 1.433 62.915 61.300 0.302 0.000 1.343 186 I CB -0.314 37.830 38.000 0.239 0.000 1.046 186 I HN 0.186 nan 8.210 nan 0.000 0.405 187 D N 0.996 121.581 120.400 0.308 0.000 2.104 187 D HA -0.193 4.447 4.640 -0.001 0.000 0.194 187 D C 2.223 178.631 176.300 0.180 0.000 0.994 187 D CA 1.750 55.937 54.000 0.310 0.000 0.830 187 D CB -0.297 40.656 40.800 0.256 0.000 0.959 187 D HN 0.381 nan 8.370 nan 0.000 0.452 188 A N 0.990 123.849 122.820 0.065 0.000 1.877 188 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 188 A C 1.883 179.570 177.584 0.171 0.000 1.186 188 A CA 1.823 53.855 52.037 -0.009 0.000 0.620 188 A CB -0.515 18.390 19.000 -0.159 0.000 0.822 188 A HN 0.028 nan 8.150 nan 0.000 0.443 189 D N -1.014 119.463 120.400 0.128 0.000 2.144 189 D HA -0.089 4.550 4.640 -0.001 0.000 0.199 189 D C 1.498 177.764 176.300 -0.058 0.000 0.984 189 D CA 0.979 54.997 54.000 0.029 0.000 0.834 189 D CB -0.375 40.396 40.800 -0.048 0.000 0.955 189 D HN 0.478 nan 8.370 nan 0.000 0.465 190 F N 0.070 120.047 119.950 0.044 0.000 2.234 190 F HA -0.086 4.441 4.527 -0.001 0.000 0.299 190 F C 2.331 178.085 175.800 -0.078 0.000 1.087 190 F CA 0.627 58.616 58.000 -0.018 0.000 1.340 190 F CB -0.087 38.893 39.000 -0.035 0.000 1.031 190 F HN -0.076 nan 8.300 nan 0.000 0.500 191 M N -0.891 118.777 119.600 0.112 0.000 2.156 191 M HA -0.101 4.378 4.480 -0.001 0.000 0.264 191 M C 2.337 178.633 176.300 -0.007 0.000 1.067 191 M CA 1.159 56.495 55.300 0.059 0.000 1.131 191 M CB -1.319 31.359 32.600 0.130 0.000 1.368 191 M HN 0.233 nan 8.290 nan 0.000 0.416 192 L N 0.879 122.108 121.223 0.010 0.000 2.042 192 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 192 L C 2.186 178.958 176.870 -0.164 0.000 1.076 192 L CA 1.962 56.709 54.840 -0.155 0.000 0.749 192 L CB -0.596 41.381 42.059 -0.138 0.000 0.893 192 L HN 0.190 nan 8.230 nan 0.000 0.432 193 K N -1.197 119.104 120.400 -0.166 0.000 2.097 193 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 193 K C 1.929 178.388 176.600 -0.235 0.000 1.050 193 K CA 1.364 57.526 56.287 -0.208 0.000 0.938 193 K CB -0.195 32.140 32.500 -0.275 0.000 0.718 193 K HN 0.271 nan 8.250 nan 0.000 0.442 194 V N 1.878 121.648 119.914 -0.240 0.000 2.358 194 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 194 V C 1.945 177.851 176.094 -0.313 0.000 1.047 194 V CA 1.743 63.814 62.300 -0.383 0.000 1.035 194 V CB -0.419 31.220 31.823 -0.307 0.000 0.658 194 V HN 0.333 nan 8.190 nan 0.000 0.452 195 E N 0.197 120.274 120.200 -0.203 0.000 2.058 195 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 195 E C 2.231 178.745 176.600 -0.144 0.000 0.997 195 E CA 1.439 57.743 56.400 -0.159 0.000 0.801 195 E CB -0.242 29.363 29.700 -0.157 0.000 0.746 195 E HN 0.511 nan 8.360 nan 0.000 0.450 196 L N 0.490 121.620 121.223 -0.155 0.000 2.027 196 L HA -0.123 4.216 4.340 -0.001 0.000 0.206 196 L C 2.643 179.458 176.870 -0.091 0.000 1.074 196 L CA 0.964 55.732 54.840 -0.120 0.000 0.745 196 L CB -0.503 41.474 42.059 -0.137 0.000 0.898 196 L HN 0.126 nan 8.230 nan 0.000 0.433 197 A N 0.402 123.135 122.820 -0.146 0.000 1.930 197 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 197 A C 2.447 180.024 177.584 -0.011 0.000 1.175 197 A CA 2.161 54.150 52.037 -0.081 0.000 0.627 197 A CB -0.972 17.918 19.000 -0.183 0.000 0.815 197 A HN 0.535 nan 8.150 nan 0.000 0.443 198 T N -3.607 110.876 114.554 -0.118 0.000 2.788 198 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 198 T C 1.867 176.576 174.700 0.014 0.000 1.044 198 T CA 2.099 64.197 62.100 -0.003 0.000 1.139 198 T CB -0.896 67.948 68.868 -0.039 0.000 0.867 198 T HN 0.356 nan 8.240 nan 0.000 0.454 199 T N 0.265 114.819 114.554 -0.001 0.000 2.942 199 T HA -0.101 4.249 4.350 -0.001 0.000 0.265 199 T C 1.853 176.579 174.700 0.042 0.000 1.062 199 T CA 1.340 63.446 62.100 0.009 0.000 1.139 199 T CB -0.564 68.302 68.868 -0.005 0.000 0.883 199 T HN 0.665 nan 8.240 nan 0.000 0.468 200 H N 0.318 119.367 119.070 -0.036 0.000 2.321 200 H HA 0.043 4.598 4.556 -0.001 0.000 0.300 200 H C 1.975 177.290 175.328 -0.022 0.000 1.087 200 H CA 1.743 57.776 56.048 -0.025 0.000 1.319 200 H CB -0.507 29.242 29.762 -0.023 0.000 1.379 200 H HN 0.297 nan 8.280 nan 0.000 0.501 201 L N -0.122 121.116 121.223 0.025 0.000 2.046 201 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 201 L C 2.256 179.056 176.870 -0.117 0.000 1.077 201 L CA 1.836 56.645 54.840 -0.051 0.000 0.747 201 L CB -0.905 41.181 42.059 0.044 0.000 0.896 201 L HN 0.216 nan 8.230 nan 0.000 0.432 202 S N -0.957 114.699 115.700 -0.074 0.000 2.359 202 S HA -0.204 4.265 4.470 -0.001 0.000 0.224 202 S C 1.799 176.343 174.600 -0.094 0.000 1.035 202 S CA 1.792 59.942 58.200 -0.084 0.000 1.018 202 S CB -0.709 62.463 63.200 -0.046 0.000 0.876 202 S HN 0.607 nan 8.310 nan 0.000 0.448 203 T N 2.175 116.672 114.554 -0.095 0.000 2.684 203 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 203 T C 1.849 176.480 174.700 -0.114 0.000 1.036 203 T CA 1.703 63.746 62.100 -0.095 0.000 1.148 203 T CB -0.360 68.444 68.868 -0.106 0.000 0.863 203 T HN 0.232 nan 8.240 nan 0.000 0.436 204 M N 1.276 120.770 119.600 -0.176 0.000 2.086 204 M HA -0.013 4.466 4.480 -0.001 0.000 0.261 204 M C 2.176 178.398 176.300 -0.130 0.000 1.067 204 M CA 1.291 56.495 55.300 -0.159 0.000 1.116 204 M CB -0.901 31.577 32.600 -0.204 0.000 1.348 204 M HN 0.077 nan 8.290 nan 0.000 0.407 205 V N 0.428 120.222 119.914 -0.201 0.000 2.332 205 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 205 V C 2.447 178.510 176.094 -0.052 0.000 1.055 205 V CA 2.144 64.293 62.300 -0.251 0.000 1.038 205 V CB -0.773 30.797 31.823 -0.421 0.000 0.651 205 V HN 0.480 nan 8.190 nan 0.000 0.450 206 R N 0.000 120.476 120.500 -0.041 0.000 2.081 206 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 206 R C 2.440 178.767 176.300 0.045 0.000 1.131 206 R CA 1.423 57.533 56.100 0.016 0.000 0.960 206 R CB -0.599 29.702 30.300 0.001 0.000 0.856 206 R HN 0.541 nan 8.270 nan 0.000 0.436 207 A N 0.688 123.521 122.820 0.021 0.000 1.902 207 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 207 A C 2.328 179.966 177.584 0.089 0.000 1.181 207 A CA 1.396 53.458 52.037 0.041 0.000 0.623 207 A CB -0.424 18.583 19.000 0.011 0.000 0.818 207 A HN 0.120 nan 8.150 nan 0.000 0.443 208 V N 0.049 120.033 119.914 0.115 0.000 2.453 208 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 208 V C 2.379 178.630 176.094 0.261 0.000 1.048 208 V CA 1.762 64.185 62.300 0.206 0.000 1.049 208 V CB -0.715 31.282 31.823 0.291 0.000 0.672 208 V HN 0.557 nan 8.190 nan 0.000 0.457 209 I N 0.907 121.625 120.570 0.248 0.000 2.163 209 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 209 I C 2.473 178.722 176.117 0.220 0.000 1.085 209 I CA 2.281 63.721 61.300 0.234 0.000 1.347 209 I CB -0.549 37.562 38.000 0.185 0.000 1.044 209 I HN 0.412 nan 8.210 nan 0.000 0.408 210 N N 1.043 119.842 118.700 0.165 0.000 2.069 210 N HA -0.190 4.549 4.740 -0.001 0.000 0.191 210 N C 1.807 177.411 175.510 0.156 0.000 1.031 210 N CA 1.893 55.028 53.050 0.142 0.000 0.852 210 N CB -0.169 38.377 38.487 0.098 0.000 1.018 210 N HN 0.336 nan 8.380 nan 0.000 0.423 211 A N -0.797 122.117 122.820 0.157 0.000 1.902 211 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 211 A C 2.227 179.916 177.584 0.175 0.000 1.181 211 A CA 1.428 53.550 52.037 0.141 0.000 0.623 211 A CB -1.273 17.804 19.000 0.129 0.000 0.818 211 A HN 0.610 nan 8.150 nan 0.000 0.443 212 Y N 0.327 120.706 120.300 0.131 0.000 2.145 212 Y HA -0.125 4.425 4.550 -0.001 0.000 0.286 212 Y C 1.949 177.984 175.900 0.226 0.000 1.145 212 Y CA 1.949 60.142 58.100 0.155 0.000 1.148 212 Y CB -0.194 38.342 38.460 0.127 0.000 0.981 212 Y HN 0.203 nan 8.280 nan 0.000 0.507 213 L N -0.507 120.926 121.223 0.349 0.000 2.156 213 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 213 L C 2.257 179.294 176.870 0.279 0.000 1.095 213 L CA 0.719 55.765 54.840 0.345 0.000 0.770 213 L CB -0.412 41.836 42.059 0.315 0.000 0.914 213 L HN 0.303 nan 8.230 nan 0.000 0.439 214 L N -0.366 120.952 121.223 0.159 0.000 2.156 214 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 214 L C 1.569 178.431 176.870 -0.013 0.000 1.095 214 L CA 0.925 55.811 54.840 0.077 0.000 0.770 214 L CB -0.254 41.838 42.059 0.056 0.000 0.914 214 L HN 0.396 nan 8.230 nan 0.000 0.439 215 N N -0.977 117.699 118.700 -0.040 0.000 2.184 215 N HA -0.041 4.698 4.740 -0.001 0.000 0.206 215 N C 1.535 176.902 175.510 -0.238 0.000 1.151 215 N CA 0.055 53.025 53.050 -0.133 0.000 0.878 215 N CB 0.300 38.741 38.487 -0.076 0.000 1.014 215 N HN 0.512 nan 8.380 nan 0.000 0.512 216 W N 2.375 123.458 121.300 -0.363 0.000 2.350 216 W HA -0.059 4.600 4.660 -0.001 0.000 0.289 216 W C 1.007 177.371 176.519 -0.258 0.000 1.215 216 W CA 0.460 57.506 57.345 -0.498 0.000 1.236 216 W CB -0.647 28.407 29.460 -0.677 0.000 1.130 216 W HN -0.067 nan 8.180 nan 0.000 0.541 217 K N 0.781 120.516 120.400 -1.109 0.000 2.032 217 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 217 K C 2.181 178.530 176.600 -0.419 0.000 1.048 217 K CA 1.731 57.426 56.287 -0.986 0.000 0.927 217 K CB -0.229 31.663 32.500 -1.013 0.000 0.712 217 K HN -0.052 nan 8.250 nan 0.000 0.441 218 K N 0.969 121.177 120.400 -0.320 0.000 2.217 218 K HA -0.009 4.310 4.320 -0.001 0.000 0.202 218 K C 2.140 178.662 176.600 -0.130 0.000 1.051 218 K CA 0.716 56.890 56.287 -0.187 0.000 0.952 218 K CB -0.149 32.258 32.500 -0.155 0.000 0.736 218 K HN 0.178 nan 8.250 nan 0.000 0.453 219 L N 0.711 121.860 121.223 -0.124 0.000 2.079 219 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 219 L C 2.153 179.011 176.870 -0.019 0.000 1.081 219 L CA 0.895 55.698 54.840 -0.062 0.000 0.752 219 L CB -0.383 41.646 42.059 -0.050 0.000 0.896 219 L HN 0.078 nan 8.230 nan 0.000 0.433 220 I N -1.359 119.210 120.570 -0.002 0.000 2.585 220 I HA -0.046 4.123 4.170 -0.001 0.000 0.254 220 I C 0.824 176.938 176.117 -0.005 0.000 1.129 220 I CA 0.980 62.303 61.300 0.040 0.000 1.455 220 I CB -0.426 37.648 38.000 0.123 0.000 1.111 220 I HN 0.286 nan 8.210 nan 0.000 0.433 221 Q N 1.530 121.298 119.800 -0.053 0.000 3.064 221 Q HA 0.265 4.604 4.340 -0.001 0.000 0.258 221 Q C -1.847 174.106 176.000 -0.078 0.000 0.972 221 Q CA -1.504 54.264 55.803 -0.059 0.000 0.761 221 Q CB 1.472 30.170 28.738 -0.067 0.000 1.281 221 Q HN 0.223 nan 8.270 nan 0.000 0.455 222 P HA -0.080 nan 4.420 nan 0.000 0.226 222 P C -0.068 177.196 177.300 -0.060 0.000 1.153 222 P CA 0.713 63.771 63.100 -0.069 0.000 0.777 222 P CB 0.709 32.371 31.700 -0.064 0.000 0.794 223 R N -0.255 120.214 120.500 -0.052 0.000 2.621 223 R HA 0.474 4.814 4.340 -0.001 0.000 0.292 223 R C -0.322 175.952 176.300 -0.044 0.000 0.969 223 R CA -0.416 55.657 56.100 -0.045 0.000 0.887 223 R CB 1.869 32.148 30.300 -0.036 0.000 1.180 223 R HN -0.063 nan 8.270 nan 0.000 0.450 224 T N -1.071 113.458 114.554 -0.043 0.000 2.786 224 T HA 0.461 4.810 4.350 -0.001 0.000 0.283 224 T C 0.402 175.081 174.700 -0.034 0.000 0.992 224 T CA -0.905 61.172 62.100 -0.038 0.000 0.954 224 T CB 1.783 70.627 68.868 -0.039 0.000 0.934 224 T HN 0.635 nan 8.240 nan 0.000 0.440 225 G N 1.711 110.488 108.800 -0.038 0.000 2.364 225 G HA2 0.467 4.426 3.960 -0.001 0.000 0.267 225 G HA3 0.467 4.426 3.960 -0.001 0.000 0.267 225 G C 0.118 174.975 174.900 -0.072 0.000 1.233 225 G CA -0.622 44.445 45.100 -0.055 0.000 0.885 225 G HN 1.351 nan 8.290 nan 0.000 0.490 226 S N 0.861 116.494 115.700 -0.112 0.000 2.680 226 S HA 0.122 4.591 4.470 -0.001 0.000 0.140 226 S C -0.937 173.428 174.600 -0.392 0.000 1.357 226 S CA -0.826 57.230 58.200 -0.241 0.000 1.201 226 S CB 1.171 64.421 63.200 0.082 0.000 1.547 226 S HN 0.404 nan 8.310 nan 0.000 0.411 227 D N 1.813 121.957 120.400 -0.428 0.000 2.896 227 D HA 0.191 4.830 4.640 -0.001 0.000 0.240 227 D C 0.867 177.016 176.300 -0.252 0.000 1.193 227 D CA -0.234 53.616 54.000 -0.249 0.000 0.983 227 D CB -0.107 40.605 40.800 -0.148 0.000 1.074 227 D HN 0.615 nan 8.370 nan 0.000 0.496 228 H N 0.978 120.042 119.070 -0.010 0.000 2.547 228 H HA 0.076 4.632 4.556 -0.001 0.000 0.266 228 H C 1.407 176.730 175.328 -0.008 0.000 0.988 228 H CA 0.388 56.431 56.048 -0.009 0.000 1.147 228 H CB 0.434 30.190 29.762 -0.010 0.000 1.365 228 H HN 0.447 nan 8.280 nan 0.000 0.589 229 M N 0.688 120.329 119.600 0.068 0.000 2.558 229 M HA 0.062 4.542 4.480 -0.001 0.000 0.255 229 M C 0.384 176.698 176.300 0.023 0.000 1.113 229 M CA 0.362 55.687 55.300 0.043 0.000 1.097 229 M CB 0.468 33.084 32.600 0.026 0.000 1.426 229 M HN -0.101 nan 8.290 nan 0.000 0.488 230 V N -1.169 118.753 119.914 0.013 0.000 3.103 230 V HA 0.893 5.012 4.120 -0.001 0.000 0.318 230 V C 0.027 176.123 176.094 0.004 0.000 1.114 230 V CA -0.724 61.578 62.300 0.002 0.000 1.020 230 V CB 1.567 33.383 31.823 -0.011 0.000 1.085 230 V HN 0.431 nan 8.190 nan 0.000 0.446 231 S N 0.000 115.701 115.700 0.001 0.000 2.498 231 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.200 58.200 0.001 0.000 1.107 231 S CB 0.000 63.203 63.200 0.005 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517