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 1yau_1_P 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 0.010 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 R N 0.246 120.752 120.500 0.009 0.000 2.057 5 R HA -0.018 4.319 4.340 -0.005 0.000 0.229 5 R C 2.139 178.446 176.300 0.011 0.000 1.136 5 R CA 1.961 58.067 56.100 0.010 0.000 0.952 5 R CB -0.604 29.702 30.300 0.009 0.000 0.848 5 R HN 0.703 nan 8.270 nan 0.000 0.430 6 A N 1.258 124.084 122.820 0.010 0.000 1.972 6 A HA -0.092 4.225 4.320 -0.005 0.000 0.219 6 A C 2.339 179.930 177.584 0.013 0.000 1.169 6 A CA 1.637 53.680 52.037 0.011 0.000 0.635 6 A CB -0.615 18.390 19.000 0.008 0.000 0.810 6 A HN 0.415 nan 8.150 nan 0.000 0.446 7 A N -0.114 122.713 122.820 0.012 0.000 1.877 7 A HA -0.041 4.276 4.320 -0.005 0.000 0.216 7 A C 2.144 179.739 177.584 0.017 0.000 1.186 7 A CA 1.455 53.500 52.037 0.013 0.000 0.620 7 A CB -0.622 18.384 19.000 0.011 0.000 0.822 7 A HN 0.467 nan 8.150 nan 0.000 0.443 8 L N -0.646 120.588 121.223 0.017 0.000 2.042 8 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 8 L C 2.490 179.376 176.870 0.025 0.000 1.076 8 L CA 1.339 56.192 54.840 0.021 0.000 0.749 8 L CB -0.500 41.571 42.059 0.019 0.000 0.893 8 L HN 0.394 nan 8.230 nan 0.000 0.432 9 I N -0.987 119.597 120.570 0.023 0.000 2.202 9 I HA -0.284 3.883 4.170 -0.005 0.000 0.242 9 I C 2.676 178.811 176.117 0.030 0.000 1.091 9 I CA 0.897 62.212 61.300 0.025 0.000 1.368 9 I CB -0.187 37.825 38.000 0.020 0.000 1.058 9 I HN 0.254 nan 8.210 nan 0.000 0.410 10 Q N 1.203 121.018 119.800 0.026 0.000 2.112 10 Q HA -0.222 4.115 4.340 -0.005 0.000 0.206 10 Q C 1.907 177.926 176.000 0.032 0.000 0.987 10 Q CA 1.861 57.680 55.803 0.026 0.000 0.858 10 Q CB -0.336 28.413 28.738 0.019 0.000 0.905 10 Q HN 0.436 nan 8.270 nan 0.000 0.420 11 N N -0.322 118.397 118.700 0.032 0.000 2.069 11 N HA -0.150 4.587 4.740 -0.005 0.000 0.191 11 N C 1.807 177.353 175.510 0.059 0.000 1.031 11 N CA 1.206 54.278 53.050 0.036 0.000 0.852 11 N CB -0.439 38.067 38.487 0.032 0.000 1.018 11 N HN 0.273 nan 8.380 nan 0.000 0.423 12 L N 1.040 122.306 121.223 0.070 0.000 1.989 12 L HA -0.165 4.172 4.340 -0.005 0.000 0.211 12 L C 2.496 179.446 176.870 0.133 0.000 1.071 12 L CA 1.416 56.321 54.840 0.109 0.000 0.749 12 L CB -0.304 41.798 42.059 0.072 0.000 0.890 12 L HN 0.162 nan 8.230 nan 0.000 0.431 13 R N -0.362 120.190 120.500 0.088 0.000 2.115 13 R HA -0.134 4.202 4.340 -0.005 0.000 0.230 13 R C 1.800 178.144 176.300 0.074 0.000 1.111 13 R CA 1.232 57.384 56.100 0.086 0.000 0.976 13 R CB -0.383 29.952 30.300 0.058 0.000 0.870 13 R HN 0.411 nan 8.270 nan 0.000 0.445 14 D N 0.205 120.636 120.400 0.052 0.000 2.144 14 D HA -0.066 4.571 4.640 -0.005 0.000 0.200 14 D C 1.790 178.090 176.300 0.000 0.000 0.978 14 D CA 1.210 55.225 54.000 0.024 0.000 0.833 14 D CB -0.054 40.754 40.800 0.013 0.000 0.961 14 D HN 0.061 nan 8.370 nan 0.000 0.470 15 S N -0.620 115.088 115.700 0.014 0.000 2.406 15 S HA -0.087 4.380 4.470 -0.005 0.000 0.228 15 S C 0.309 174.744 174.600 -0.275 0.000 1.020 15 S CA 0.584 58.723 58.200 -0.101 0.000 0.965 15 S CB -0.006 63.181 63.200 -0.021 0.000 0.798 15 S HN 0.269 nan 8.310 nan 0.000 0.488 16 Y N 2.004 122.305 120.300 0.001 0.000 2.646 16 Y HA 0.354 4.901 4.550 -0.005 0.000 0.334 16 Y C 0.611 176.518 175.900 0.010 0.000 1.004 16 Y CA -1.029 57.071 58.100 -0.001 0.000 1.301 16 Y CB 0.626 39.085 38.460 -0.003 0.000 1.093 16 Y HN 0.052 nan 8.280 nan 0.000 0.530 17 T N -2.898 111.711 114.554 0.092 0.000 2.884 17 T HA 0.171 4.518 4.350 -0.005 0.000 0.277 17 T C 1.173 175.931 174.700 0.098 0.000 0.976 17 T CA -0.631 61.517 62.100 0.081 0.000 0.956 17 T CB 1.468 70.357 68.868 0.036 0.000 1.113 17 T HN 0.506 nan 8.240 nan 0.000 0.554 18 E N 0.145 120.409 120.200 0.108 0.000 2.209 18 E HA -0.142 4.205 4.350 -0.005 0.000 0.196 18 E C 1.816 178.473 176.600 0.095 0.000 0.993 18 E CA 1.555 58.041 56.400 0.143 0.000 0.819 18 E CB -0.658 29.129 29.700 0.145 0.000 0.745 18 E HN 0.800 nan 8.360 nan 0.000 0.477 19 T N 0.163 114.743 114.554 0.044 0.000 2.821 19 T HA -0.079 4.268 4.350 -0.005 0.000 0.267 19 T C 2.028 176.738 174.700 0.017 0.000 1.046 19 T CA 1.299 63.422 62.100 0.038 0.000 1.139 19 T CB -0.150 68.721 68.868 0.006 0.000 0.871 19 T HN 0.124 nan 8.240 nan 0.000 0.454 20 S N 2.074 117.770 115.700 -0.007 0.000 2.370 20 S HA -0.147 4.320 4.470 -0.005 0.000 0.226 20 S C 2.515 177.061 174.600 -0.091 0.000 1.033 20 S CA 1.509 59.682 58.200 -0.044 0.000 1.011 20 S CB -0.449 62.744 63.200 -0.011 0.000 0.852 20 S HN 0.752 nan 8.310 nan 0.000 0.457 21 S N 1.238 116.898 115.700 -0.068 0.000 2.395 21 S HA 0.043 4.510 4.470 -0.005 0.000 0.225 21 S C 1.615 175.960 174.600 -0.425 0.000 1.027 21 S CA 0.376 58.427 58.200 -0.249 0.000 0.965 21 S CB -0.762 62.351 63.200 -0.144 0.000 0.812 21 S HN 0.392 nan 8.310 nan 0.000 0.482 22 F N 3.423 123.174 119.950 -0.330 0.000 2.126 22 F HA 0.020 4.544 4.527 -0.005 0.000 0.299 22 F C 2.547 178.162 175.800 -0.309 0.000 1.096 22 F CA 0.676 58.489 58.000 -0.312 0.000 1.255 22 F CB -1.005 37.880 39.000 -0.193 0.000 0.997 22 F HN 0.277 nan 8.300 nan 0.000 0.479 23 A N -0.195 122.438 122.820 -0.311 0.000 1.908 23 A HA -0.166 4.151 4.320 -0.005 0.000 0.218 23 A C 2.359 179.675 177.584 -0.446 0.000 1.181 23 A CA 2.141 53.965 52.037 -0.354 0.000 0.627 23 A CB -1.429 17.455 19.000 -0.192 0.000 0.818 23 A HN 0.265 nan 8.150 nan 0.000 0.445 24 V N 0.632 120.239 119.914 -0.511 0.000 2.287 24 V HA -0.285 3.831 4.120 -0.005 0.000 0.248 24 V C 2.465 177.995 176.094 -0.940 0.000 1.053 24 V CA 1.934 63.790 62.300 -0.739 0.000 1.027 24 V CB -0.717 30.575 31.823 -0.885 0.000 0.646 24 V HN 0.526 nan 8.190 nan 0.000 0.447 25 I N -0.057 119.997 120.570 -0.860 0.000 2.179 25 I HA -0.216 3.951 4.170 -0.005 0.000 0.242 25 I C 2.569 178.428 176.117 -0.430 0.000 1.088 25 I CA 1.635 62.561 61.300 -0.622 0.000 1.357 25 I CB -1.291 36.379 38.000 -0.549 0.000 1.051 25 I HN 0.471 nan 8.210 nan 0.000 0.409 26 E N 0.486 120.301 120.200 -0.642 0.000 2.049 26 E HA -0.313 4.033 4.350 -0.005 0.000 0.198 26 E C 2.032 178.489 176.600 -0.239 0.000 1.007 26 E CA 1.914 58.019 56.400 -0.491 0.000 0.809 26 E CB -0.157 29.171 29.700 -0.620 0.000 0.749 26 E HN 0.430 nan 8.360 nan 0.000 0.450 27 E N 0.327 120.386 120.200 -0.235 0.000 2.118 27 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 27 E C 1.650 178.310 176.600 0.101 0.000 0.992 27 E CA 1.375 57.724 56.400 -0.084 0.000 0.804 27 E CB -0.256 29.380 29.700 -0.107 0.000 0.741 27 E HN 0.285 nan 8.360 nan 0.000 0.458 28 W N 0.558 121.773 121.300 -0.142 0.000 2.381 28 W HA 0.107 4.764 4.660 -0.005 0.000 0.301 28 W C 2.540 179.007 176.519 -0.086 0.000 1.205 28 W CA 1.194 58.475 57.345 -0.106 0.000 1.285 28 W CB -1.310 28.082 29.460 -0.112 0.000 1.133 28 W HN 0.273 nan 8.180 nan 0.000 0.521 29 A N -0.209 122.693 122.820 0.137 0.000 1.972 29 A HA 0.071 4.388 4.320 -0.005 0.000 0.219 29 A C 2.046 179.650 177.584 0.033 0.000 1.169 29 A CA 2.614 54.688 52.037 0.062 0.000 0.635 29 A CB -0.807 18.204 19.000 0.018 0.000 0.810 29 A HN 0.138 nan 8.150 nan 0.000 0.446 30 A N -1.351 121.482 122.820 0.021 0.000 2.453 30 A HA 0.472 4.789 4.320 -0.005 0.000 0.225 30 A C 2.308 179.902 177.584 0.016 0.000 2.127 30 A CA 0.990 53.032 52.037 0.009 0.000 0.864 30 A CB -1.245 17.748 19.000 -0.011 0.000 1.440 30 A HN 0.655 nan 8.150 nan 0.000 0.566 31 G N -0.987 107.823 108.800 0.017 0.000 2.408 31 G HA2 -0.050 3.907 3.960 -0.005 0.000 0.217 31 G HA3 -0.050 3.907 3.960 -0.005 0.000 0.217 31 G C 1.449 176.363 174.900 0.023 0.000 1.150 31 G CA 1.804 46.914 45.100 0.017 0.000 0.776 31 G HN 0.444 nan 8.290 nan 0.000 0.542 32 T N 1.372 115.953 114.554 0.044 0.000 2.708 32 T HA -0.039 4.308 4.350 -0.005 0.000 0.266 32 T C 2.431 177.112 174.700 -0.031 0.000 1.037 32 T CA 0.918 63.027 62.100 0.016 0.000 1.146 32 T CB -0.210 68.683 68.868 0.042 0.000 0.865 32 T HN 0.153 nan 8.240 nan 0.000 0.435 33 L N 0.552 121.762 121.223 -0.022 0.000 2.083 33 L HA -0.125 4.212 4.340 -0.005 0.000 0.209 33 L C 2.818 179.681 176.870 -0.012 0.000 1.083 33 L CA 1.310 56.133 54.840 -0.028 0.000 0.752 33 L CB -0.498 41.551 42.059 -0.017 0.000 0.899 33 L HN 0.279 nan 8.230 nan 0.000 0.433 34 Q N -0.470 119.329 119.800 -0.002 0.000 2.079 34 Q HA -0.237 4.100 4.340 -0.005 0.000 0.200 34 Q C 2.121 178.124 176.000 0.005 0.000 0.974 34 Q CA 1.380 57.184 55.803 0.002 0.000 0.840 34 Q CB -0.013 28.727 28.738 0.005 0.000 0.898 34 Q HN 0.266 nan 8.270 nan 0.000 0.430 35 E N 0.895 121.098 120.200 0.005 0.000 2.153 35 E HA -0.160 4.187 4.350 -0.005 0.000 0.194 35 E C 1.508 178.119 176.600 0.018 0.000 0.988 35 E CA 1.092 57.499 56.400 0.011 0.000 0.811 35 E CB -0.140 29.566 29.700 0.009 0.000 0.746 35 E HN 0.369 nan 8.360 nan 0.000 0.466 36 I N 0.466 121.042 120.570 0.009 0.000 2.252 36 I HA -0.185 3.981 4.170 -0.005 0.000 0.245 36 I C 2.393 178.523 176.117 0.021 0.000 1.102 36 I CA 0.999 62.314 61.300 0.025 0.000 1.385 36 I CB -0.221 37.778 38.000 -0.001 0.000 1.064 36 I HN 0.108 nan 8.210 nan 0.000 0.414 37 E N 0.890 121.094 120.200 0.007 0.000 2.118 37 E HA -0.190 4.157 4.350 -0.005 0.000 0.195 37 E C 2.196 178.800 176.600 0.007 0.000 0.992 37 E CA 1.429 57.831 56.400 0.003 0.000 0.804 37 E CB -0.378 29.322 29.700 0.001 0.000 0.741 37 E HN 0.573 nan 8.360 nan 0.000 0.458 38 G N 1.297 110.105 108.800 0.013 0.000 2.480 38 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.216 38 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.216 38 G C 1.743 176.655 174.900 0.020 0.000 1.200 38 G CA 0.975 46.084 45.100 0.016 0.000 0.782 38 G HN 0.228 nan 8.290 nan 0.000 0.554 39 I N 1.637 122.228 120.570 0.035 0.000 2.286 39 I HA -0.151 4.015 4.170 -0.005 0.000 0.248 39 I C 3.238 179.362 176.117 0.010 0.000 1.115 39 I CA 1.040 62.367 61.300 0.045 0.000 1.392 39 I CB -0.152 37.915 38.000 0.111 0.000 1.065 39 I HN 0.244 nan 8.210 nan 0.000 0.418 40 A N 0.463 123.283 122.820 0.000 0.000 1.902 40 A HA -0.183 4.133 4.320 -0.005 0.000 0.217 40 A C 2.301 179.873 177.584 -0.020 0.000 1.181 40 A CA 1.419 53.441 52.037 -0.026 0.000 0.623 40 A CB -0.318 18.666 19.000 -0.025 0.000 0.818 40 A HN 0.156 nan 8.150 nan 0.000 0.443 41 K N 0.103 120.498 120.400 -0.007 0.000 2.009 41 K HA -0.081 4.236 4.320 -0.005 0.000 0.210 41 K C 2.282 178.884 176.600 0.002 0.000 1.049 41 K CA 1.518 57.803 56.287 -0.003 0.000 0.929 41 K CB -1.168 31.333 32.500 0.002 0.000 0.714 41 K HN 0.438 nan 8.250 nan 0.000 0.440 42 A N 1.297 124.121 122.820 0.006 0.000 1.948 42 A HA -0.168 4.149 4.320 -0.005 0.000 0.220 42 A C 2.389 179.978 177.584 0.009 0.000 1.177 42 A CA 2.496 54.539 52.037 0.010 0.000 0.636 42 A CB -0.639 18.369 19.000 0.014 0.000 0.815 42 A HN 0.346 nan 8.150 nan 0.000 0.449 43 A N -0.583 122.236 122.820 -0.002 0.000 1.930 43 A HA 0.316 4.632 4.320 -0.005 0.000 0.215 43 A C 2.478 180.076 177.584 0.023 0.000 1.176 43 A CA 1.660 53.695 52.037 -0.003 0.000 0.632 43 A CB -0.900 18.073 19.000 -0.044 0.000 0.819 43 A HN 1.021 nan 8.150 nan 0.000 0.445 44 A N 0.892 123.713 122.820 0.001 0.000 1.933 44 A HA -0.178 4.139 4.320 -0.005 0.000 0.218 44 A C 2.039 179.657 177.584 0.057 0.000 1.175 44 A CA 1.751 53.790 52.037 0.002 0.000 0.628 44 A CB -0.568 18.415 19.000 -0.029 0.000 0.814 44 A HN 0.783 nan 8.150 nan 0.000 0.444 45 E N -0.001 120.225 120.200 0.042 0.000 2.046 45 E HA -0.024 4.322 4.350 -0.005 0.000 0.190 45 E C 2.028 178.663 176.600 0.060 0.000 0.982 45 E CA 1.041 57.469 56.400 0.047 0.000 0.800 45 E CB -0.540 29.177 29.700 0.028 0.000 0.756 45 E HN 0.400 nan 8.360 nan 0.000 0.449 46 A N 1.750 124.602 122.820 0.053 0.000 2.024 46 A HA -0.242 4.075 4.320 -0.005 0.000 0.220 46 A C 2.189 179.813 177.584 0.067 0.000 1.164 46 A CA 1.731 53.797 52.037 0.048 0.000 0.643 46 A CB -1.040 17.978 19.000 0.030 0.000 0.806 46 A HN 0.525 nan 8.150 nan 0.000 0.451 47 H N -0.404 118.668 119.070 0.003 0.000 2.403 47 H HA -0.040 4.513 4.556 -0.005 0.000 0.298 47 H C 2.249 177.584 175.328 0.012 0.000 1.059 47 H CA 1.548 57.599 56.048 0.006 0.000 1.363 47 H CB -0.355 29.401 29.762 -0.010 0.000 1.410 47 H HN 0.414 nan 8.280 nan 0.000 0.528 48 G N 0.282 109.179 108.800 0.160 0.000 2.443 48 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.219 48 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.219 48 G C 1.859 176.783 174.900 0.039 0.000 1.131 48 G CA 0.792 45.952 45.100 0.099 0.000 0.775 48 G HN 0.316 nan 8.290 nan 0.000 0.547 49 V N 1.204 121.135 119.914 0.030 0.000 2.244 49 V HA -0.116 4.001 4.120 -0.005 0.000 0.244 49 V C 2.743 178.851 176.094 0.022 0.000 1.042 49 V CA 1.552 63.867 62.300 0.025 0.000 1.006 49 V CB -0.430 31.409 31.823 0.028 0.000 0.641 49 V HN 0.372 nan 8.190 nan 0.000 0.446 50 I N -0.347 120.224 120.570 0.001 0.000 2.423 50 I HA -0.263 3.904 4.170 -0.005 0.000 0.254 50 I C 2.670 178.760 176.117 -0.046 0.000 1.151 50 I CA 1.534 62.841 61.300 0.012 0.000 1.421 50 I CB -0.436 37.536 38.000 -0.046 0.000 1.079 50 I HN 0.197 nan 8.210 nan 0.000 0.431 51 R N 1.233 121.675 120.500 -0.096 0.000 2.062 51 R HA -0.045 4.292 4.340 -0.005 0.000 0.229 51 R C 0.411 176.704 176.300 -0.010 0.000 1.128 51 R CA 0.944 57.000 56.100 -0.073 0.000 0.960 51 R CB 0.007 30.281 30.300 -0.044 0.000 0.855 51 R HN 0.364 nan 8.270 nan 0.000 0.432 52 N N 1.245 119.953 118.700 0.013 0.000 2.968 52 N HA 0.067 4.804 4.740 -0.005 0.000 0.271 52 N C -1.295 174.244 175.510 0.049 0.000 1.174 52 N CA 0.297 53.363 53.050 0.027 0.000 1.096 52 N CB 1.362 39.863 38.487 0.024 0.000 1.403 52 N HN -0.022 nan 8.380 nan 0.000 0.522 53 S N -0.039 115.706 115.700 0.075 0.000 2.584 53 S HA 0.291 4.758 4.470 -0.005 0.000 0.280 53 S C -0.503 174.208 174.600 0.185 0.000 1.162 53 S CA -0.683 57.606 58.200 0.148 0.000 0.951 53 S CB 1.705 65.070 63.200 0.274 0.000 1.108 53 S HN 0.228 nan 8.310 nan 0.000 0.464 54 T N 3.307 117.962 114.554 0.169 0.000 2.829 54 T HA 0.552 4.898 4.350 -0.005 0.000 0.282 54 T C -1.166 173.699 174.700 0.275 0.000 0.990 54 T CA -0.286 61.923 62.100 0.181 0.000 1.028 54 T CB 0.371 69.292 68.868 0.089 0.000 0.951 54 T HN 0.400 nan 8.240 nan 0.000 0.460 55 Y N 1.153 121.451 120.300 -0.004 0.000 2.361 55 Y HA 0.651 5.198 4.550 -0.005 0.000 0.332 55 Y C 0.811 176.709 175.900 -0.003 0.000 1.101 55 Y CA -0.771 57.327 58.100 -0.003 0.000 1.137 55 Y CB 1.551 40.010 38.460 -0.002 0.000 1.207 55 Y HN 0.856 nan 8.280 nan 0.000 0.463 56 G N 1.619 110.456 108.800 0.062 0.000 3.175 56 G HA2 0.270 4.227 3.960 -0.005 0.000 0.255 56 G HA3 0.270 4.227 3.960 -0.005 0.000 0.255 56 G C 0.427 175.340 174.900 0.021 0.000 1.352 56 G CA -0.813 44.309 45.100 0.037 0.000 1.037 56 G HN 0.585 nan 8.290 nan 0.000 0.556 57 R N -0.814 119.692 120.500 0.010 0.000 2.193 57 R HA -0.061 4.275 4.340 -0.005 0.000 0.229 57 R C 2.507 178.795 176.300 -0.021 0.000 1.110 57 R CA 1.522 57.623 56.100 0.002 0.000 0.988 57 R CB -0.384 29.916 30.300 0.000 0.000 0.871 57 R HN 0.469 nan 8.270 nan 0.000 0.458 58 A N 0.496 123.291 122.820 -0.041 0.000 1.933 58 A HA -0.185 4.131 4.320 -0.005 0.000 0.218 58 A C 1.905 179.432 177.584 -0.094 0.000 1.175 58 A CA 1.163 53.163 52.037 -0.062 0.000 0.628 58 A CB -0.235 18.724 19.000 -0.068 0.000 0.814 58 A HN 0.313 nan 8.150 nan 0.000 0.444 59 Q N -0.376 119.334 119.800 -0.149 0.000 2.364 59 Q HA 0.114 4.451 4.340 -0.005 0.000 0.207 59 Q C 2.003 177.954 176.000 -0.082 0.000 0.970 59 Q CA 1.279 56.948 55.803 -0.223 0.000 0.888 59 Q CB -0.550 27.848 28.738 -0.566 0.000 0.951 59 Q HN 0.671 nan 8.270 nan 0.000 0.469 60 A N 0.518 123.318 122.820 -0.033 0.000 2.123 60 A HA -0.087 4.229 4.320 -0.005 0.000 0.214 60 A C 1.442 179.010 177.584 -0.027 0.000 1.152 60 A CA 0.725 52.755 52.037 -0.011 0.000 0.728 60 A CB -0.006 18.996 19.000 0.003 0.000 0.814 60 A HN 0.316 nan 8.150 nan 0.000 0.464 61 E N -0.967 119.213 120.200 -0.034 0.000 2.474 61 E HA 0.069 4.416 4.350 -0.005 0.000 0.194 61 E C -0.005 176.576 176.600 -0.032 0.000 1.041 61 E CA 0.268 56.649 56.400 -0.031 0.000 0.874 61 E CB 0.112 29.794 29.700 -0.030 0.000 0.914 61 E HN 0.375 nan 8.360 nan 0.000 0.498 62 K N 0.848 121.226 120.400 -0.037 0.000 2.565 62 K HA 0.202 4.519 4.320 -0.005 0.000 0.249 62 K C -1.220 175.367 176.600 -0.022 0.000 0.958 62 K CA -0.267 56.002 56.287 -0.030 0.000 0.806 62 K CB 1.931 34.410 32.500 -0.035 0.000 1.194 62 K HN -0.250 nan 8.250 nan 0.000 0.434 63 S N 5.563 121.257 115.700 -0.010 0.000 2.488 63 S HA 0.252 4.719 4.470 -0.005 0.000 0.278 63 S C -2.383 172.248 174.600 0.052 0.000 1.259 63 S CA -0.816 57.397 58.200 0.021 0.000 1.061 63 S CB 0.391 63.600 63.200 0.016 0.000 0.910 63 S HN 0.450 nan 8.310 nan 0.000 0.491 64 P HA 0.208 nan 4.420 nan 0.000 0.271 64 P C 0.123 177.462 177.300 0.065 0.000 1.233 64 P CA -0.179 62.960 63.100 0.066 0.000 0.764 64 P CB 0.574 32.329 31.700 0.091 0.000 0.825 65 E N 1.666 121.887 120.200 0.035 0.000 2.158 65 E HA -0.195 4.152 4.350 -0.005 0.000 0.191 65 E C 1.729 178.340 176.600 0.019 0.000 0.982 65 E CA 0.672 57.089 56.400 0.028 0.000 0.823 65 E CB -0.004 29.706 29.700 0.017 0.000 0.766 65 E HN 0.571 nan 8.360 nan 0.000 0.468 66 Q N 0.660 120.469 119.800 0.014 0.000 2.124 66 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 66 Q C 2.118 178.113 176.000 -0.008 0.000 0.977 66 Q CA 1.053 56.861 55.803 0.007 0.000 0.850 66 Q CB 0.091 28.834 28.738 0.010 0.000 0.901 66 Q HN 0.312 nan 8.270 nan 0.000 0.429 67 L N 0.119 121.329 121.223 -0.020 0.000 2.044 67 L HA -0.175 4.162 4.340 -0.005 0.000 0.205 67 L C 2.512 179.303 176.870 -0.132 0.000 1.075 67 L CA 0.786 55.565 54.840 -0.102 0.000 0.747 67 L CB -0.776 41.181 42.059 -0.170 0.000 0.903 67 L HN 0.277 nan 8.230 nan 0.000 0.435 68 L N 0.431 121.628 121.223 -0.044 0.000 2.051 68 L HA -0.197 4.140 4.340 -0.005 0.000 0.214 68 L C 2.700 179.570 176.870 0.001 0.000 1.076 68 L CA 1.642 56.484 54.840 0.004 0.000 0.758 68 L CB -1.120 40.974 42.059 0.058 0.000 0.890 68 L HN 0.334 nan 8.230 nan 0.000 0.433 69 G N -0.856 107.945 108.800 0.002 0.000 2.414 69 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.215 69 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.215 69 G C 1.600 176.509 174.900 0.016 0.000 1.188 69 G CA 0.755 45.862 45.100 0.012 0.000 0.783 69 G HN 0.161 nan 8.290 nan 0.000 0.537 70 V N 1.000 120.915 119.914 0.003 0.000 2.278 70 V HA -0.203 3.914 4.120 -0.005 0.000 0.251 70 V C 2.956 179.074 176.094 0.040 0.000 1.062 70 V CA 1.819 64.126 62.300 0.011 0.000 1.038 70 V CB -0.422 31.392 31.823 -0.015 0.000 0.646 70 V HN 0.343 nan 8.190 nan 0.000 0.447 71 L N -0.796 120.436 121.223 0.014 0.000 2.109 71 L HA -0.166 4.171 4.340 -0.005 0.000 0.207 71 L C 2.583 179.514 176.870 0.102 0.000 1.086 71 L CA 1.335 56.214 54.840 0.064 0.000 0.760 71 L CB -0.529 41.529 42.059 -0.002 0.000 0.910 71 L HN 0.333 nan 8.230 nan 0.000 0.437 72 Q N 0.589 120.426 119.800 0.062 0.000 2.084 72 Q HA -0.217 4.120 4.340 -0.005 0.000 0.202 72 Q C 2.238 178.271 176.000 0.056 0.000 0.978 72 Q CA 1.649 57.484 55.803 0.053 0.000 0.844 72 Q CB -0.145 28.615 28.738 0.037 0.000 0.898 72 Q HN 0.217 nan 8.270 nan 0.000 0.426 73 R N -1.349 119.190 120.500 0.066 0.000 2.083 73 R HA -0.198 4.139 4.340 -0.005 0.000 0.237 73 R C 2.147 178.502 176.300 0.092 0.000 1.137 73 R CA 1.638 57.778 56.100 0.068 0.000 0.951 73 R CB -0.521 29.819 30.300 0.066 0.000 0.851 73 R HN 0.387 nan 8.270 nan 0.000 0.434 74 Y N 1.331 121.629 120.300 -0.002 0.000 2.181 74 Y HA -0.285 4.262 4.550 -0.006 0.000 0.288 74 Y C 2.414 178.309 175.900 -0.008 0.000 1.146 74 Y CA 2.116 60.212 58.100 -0.007 0.000 1.164 74 Y CB -0.407 38.049 38.460 -0.006 0.000 0.982 74 Y HN 0.185 nan 8.280 nan 0.000 0.515 75 Q N -0.128 119.655 119.800 -0.028 0.000 2.096 75 Q HA -0.224 4.113 4.340 -0.005 0.000 0.204 75 Q C 1.685 177.621 176.000 -0.105 0.000 0.982 75 Q CA 2.042 57.780 55.803 -0.109 0.000 0.850 75 Q CB -0.146 28.582 28.738 -0.017 0.000 0.901 75 Q HN 0.488 nan 8.270 nan 0.000 0.422 76 D N 0.612 120.990 120.400 -0.037 0.000 2.117 76 D HA -0.177 4.460 4.640 -0.005 0.000 0.197 76 D C 1.910 178.218 176.300 0.014 0.000 0.987 76 D CA 0.631 54.646 54.000 0.024 0.000 0.829 76 D CB -0.327 40.494 40.800 0.034 0.000 0.961 76 D HN 0.262 nan 8.370 nan 0.000 0.460 77 L N 1.185 122.367 121.223 -0.067 0.000 2.012 77 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 77 L C 2.151 178.928 176.870 -0.155 0.000 1.073 77 L CA 1.720 56.497 54.840 -0.105 0.000 0.748 77 L CB -0.979 41.004 42.059 -0.127 0.000 0.891 77 L HN 0.117 nan 8.230 nan 0.000 0.431 78 C N -0.469 118.664 119.300 -0.279 0.000 2.422 78 C HA -0.175 4.282 4.460 -0.005 0.000 0.279 78 C C 2.756 177.703 174.990 -0.072 0.000 1.305 78 C CA 0.793 59.653 59.018 -0.264 0.000 1.757 78 C CB -1.487 25.997 27.740 -0.427 0.000 1.962 78 C HN 0.648 nan 8.230 nan 0.000 0.499 79 H N 1.101 120.096 119.070 -0.124 0.000 2.321 79 H HA -0.111 4.443 4.556 -0.005 0.000 0.300 79 H C 1.837 177.196 175.328 0.051 0.000 1.087 79 H CA 1.725 57.747 56.048 -0.044 0.000 1.319 79 H CB -0.120 29.614 29.762 -0.046 0.000 1.379 79 H HN 0.410 nan 8.280 nan 0.000 0.501 80 N N 0.538 119.169 118.700 -0.115 0.000 2.058 80 N HA -0.128 4.609 4.740 -0.005 0.000 0.191 80 N C 2.267 177.786 175.510 0.015 0.000 1.037 80 N CA 1.231 54.216 53.050 -0.108 0.000 0.848 80 N CB -0.605 37.870 38.487 -0.019 0.000 1.021 80 N HN 0.166 nan 8.380 nan 0.000 0.422 81 V N 0.914 120.848 119.914 0.033 0.000 2.287 81 V HA -0.263 3.854 4.120 -0.005 0.000 0.248 81 V C 2.060 178.247 176.094 0.155 0.000 1.053 81 V CA 1.528 63.875 62.300 0.078 0.000 1.027 81 V CB -0.780 30.934 31.823 -0.183 0.000 0.646 81 V HN 0.276 nan 8.190 nan 0.000 0.447 82 Y N 0.276 120.562 120.300 -0.022 0.000 2.081 82 Y HA -0.348 4.199 4.550 -0.005 0.000 0.280 82 Y C 2.662 178.574 175.900 0.020 0.000 1.163 82 Y CA 2.222 60.323 58.100 0.002 0.000 1.135 82 Y CB -0.644 37.806 38.460 -0.017 0.000 0.970 82 Y HN 0.242 nan 8.280 nan 0.000 0.498 83 C N 0.400 119.793 119.300 0.155 0.000 2.413 83 C HA -0.234 4.222 4.460 -0.005 0.000 0.276 83 C C 2.638 177.627 174.990 -0.001 0.000 1.248 83 C CA 1.578 60.624 59.018 0.048 0.000 1.742 83 C CB -1.212 26.490 27.740 -0.062 0.000 2.017 83 C HN 0.653 nan 8.230 nan 0.000 0.481 84 Q N 0.615 120.443 119.800 0.046 0.000 2.050 84 Q HA -0.149 4.188 4.340 -0.005 0.000 0.202 84 Q C 2.528 178.512 176.000 -0.026 0.000 0.980 84 Q CA 1.843 57.657 55.803 0.018 0.000 0.840 84 Q CB -0.396 28.434 28.738 0.152 0.000 0.898 84 Q HN 0.731 nan 8.270 nan 0.000 0.424 85 A N 1.300 124.216 122.820 0.161 0.000 1.917 85 A HA -0.251 4.065 4.320 -0.005 0.000 0.219 85 A C 1.929 179.463 177.584 -0.084 0.000 1.182 85 A CA 1.581 53.680 52.037 0.103 0.000 0.633 85 A CB -0.459 18.606 19.000 0.108 0.000 0.819 85 A HN 0.232 nan 8.150 nan 0.000 0.448 86 E N -0.538 119.564 120.200 -0.164 0.000 2.204 86 E HA -0.115 4.231 4.350 -0.005 0.000 0.195 86 E C 2.068 178.596 176.600 -0.120 0.000 0.990 86 E CA 1.510 57.807 56.400 -0.173 0.000 0.821 86 E CB -0.676 28.916 29.700 -0.179 0.000 0.750 86 E HN 0.631 nan 8.360 nan 0.000 0.477 87 T N 1.289 115.793 114.554 -0.082 0.000 2.777 87 T HA -0.040 4.307 4.350 -0.005 0.000 0.266 87 T C 2.101 176.765 174.700 -0.060 0.000 1.040 87 T CA 0.747 62.831 62.100 -0.028 0.000 1.141 87 T CB -0.111 68.757 68.868 0.000 0.000 0.868 87 T HN 0.118 nan 8.240 nan 0.000 0.444 88 I N 0.890 121.388 120.570 -0.119 0.000 2.179 88 I HA -0.178 3.989 4.170 -0.005 0.000 0.242 88 I C 2.729 178.830 176.117 -0.027 0.000 1.088 88 I CA 1.321 62.565 61.300 -0.093 0.000 1.357 88 I CB -0.401 37.504 38.000 -0.159 0.000 1.051 88 I HN 0.128 nan 8.210 nan 0.000 0.409 89 R N 0.242 120.714 120.500 -0.047 0.000 2.105 89 R HA -0.137 4.200 4.340 -0.005 0.000 0.239 89 R C 2.311 178.573 176.300 -0.063 0.000 1.135 89 R CA 1.930 58.008 56.100 -0.037 0.000 0.967 89 R CB -0.889 29.378 30.300 -0.055 0.000 0.861 89 R HN 0.366 nan 8.270 nan 0.000 0.442 90 T N 0.983 115.459 114.554 -0.129 0.000 2.708 90 T HA -0.099 4.248 4.350 -0.005 0.000 0.266 90 T C 2.076 176.705 174.700 -0.117 0.000 1.037 90 T CA 1.389 63.359 62.100 -0.218 0.000 1.146 90 T CB -0.206 68.348 68.868 -0.524 0.000 0.865 90 T HN -0.005 nan 8.240 nan 0.000 0.435 91 V N 1.417 121.314 119.914 -0.028 0.000 2.287 91 V HA -0.185 3.932 4.120 -0.005 0.000 0.248 91 V C 2.346 178.474 176.094 0.057 0.000 1.053 91 V CA 1.653 63.993 62.300 0.066 0.000 1.027 91 V CB -0.643 31.253 31.823 0.122 0.000 0.646 91 V HN 0.482 nan 8.190 nan 0.000 0.447 92 I N 0.359 120.958 120.570 0.049 0.000 2.133 92 I HA -0.176 3.991 4.170 -0.005 0.000 0.238 92 I C 2.695 178.815 176.117 0.005 0.000 1.074 92 I CA 1.504 62.826 61.300 0.038 0.000 1.342 92 I CB -0.751 37.277 38.000 0.047 0.000 1.053 92 I HN 0.251 nan 8.210 nan 0.000 0.404 93 A N 1.447 124.264 122.820 -0.005 0.000 1.978 93 A HA -0.181 4.136 4.320 -0.005 0.000 0.220 93 A C 2.267 179.846 177.584 -0.008 0.000 1.170 93 A CA 1.868 53.902 52.037 -0.006 0.000 0.636 93 A CB -1.039 17.954 19.000 -0.012 0.000 0.810 93 A HN 0.662 nan 8.150 nan 0.000 0.448 94 I N -4.615 115.946 120.570 -0.015 0.000 3.564 94 I HA 0.119 4.286 4.170 -0.005 0.000 0.294 94 I C 1.462 177.585 176.117 0.010 0.000 1.289 94 I CA 0.653 61.950 61.300 -0.004 0.000 1.325 94 I CB -0.050 37.946 38.000 -0.007 0.000 1.039 94 I HN 0.079 nan 8.210 nan 0.000 0.474 95 R N 0.818 121.322 120.500 0.007 0.000 2.509 95 R HA 0.460 4.797 4.340 -0.005 0.000 0.300 95 R C 0.073 176.362 176.300 -0.017 0.000 0.985 95 R CA -0.333 55.769 56.100 0.004 0.000 1.092 95 R CB 0.540 30.849 30.300 0.014 0.000 1.237 95 R HN 0.313 nan 8.270 nan 0.000 0.546 96 I N 3.670 124.227 120.570 -0.021 0.000 2.452 96 I HA 0.095 4.262 4.170 -0.005 0.000 0.287 96 I C -1.720 174.388 176.117 -0.014 0.000 1.079 96 I CA -1.736 59.540 61.300 -0.040 0.000 1.387 96 I CB 0.721 38.704 38.000 -0.028 0.000 1.404 96 I HN -0.107 nan 8.210 nan 0.000 0.522 97 P HA 0.121 nan 4.420 nan 0.000 0.279 97 P C -0.431 176.874 177.300 0.009 0.000 1.276 97 P CA -0.702 62.390 63.100 -0.013 0.000 0.801 97 P CB 0.451 32.133 31.700 -0.032 0.000 1.127 98 E N -0.012 120.197 120.200 0.015 0.000 2.760 98 E HA -0.210 4.137 4.350 -0.005 0.000 0.268 98 E C -0.299 176.328 176.600 0.045 0.000 0.935 98 E CA 0.429 56.851 56.400 0.038 0.000 0.960 98 E CB -0.018 29.696 29.700 0.023 0.000 0.931 98 E HN 0.419 nan 8.360 nan 0.000 0.483 99 H N 3.934 123.011 119.070 0.013 0.000 2.955 99 H HA 0.172 4.725 4.556 -0.005 0.000 0.290 99 H C -0.664 174.672 175.328 0.014 0.000 1.047 99 H CA 0.510 56.569 56.048 0.019 0.000 1.484 99 H CB 0.360 30.136 29.762 0.023 0.000 1.501 99 H HN 0.295 nan 8.280 nan 0.000 0.521 100 K N 3.060 123.227 120.400 -0.388 0.000 2.480 100 K HA 0.182 4.498 4.320 -0.005 0.000 0.258 100 K C -0.215 176.237 176.600 -0.247 0.000 0.990 100 K CA -0.973 55.194 56.287 -0.200 0.000 0.857 100 K CB 1.599 34.038 32.500 -0.102 0.000 1.384 100 K HN 0.557 nan 8.250 nan 0.000 0.446 101 E N 2.208 122.353 120.200 -0.091 0.000 2.370 101 E HA 0.028 4.374 4.350 -0.005 0.000 0.194 101 E C -0.641 175.932 176.600 -0.045 0.000 1.057 101 E CA 0.192 56.559 56.400 -0.054 0.000 1.011 101 E CB -0.048 29.651 29.700 -0.001 0.000 1.132 101 E HN 0.602 nan 8.360 nan 0.000 0.450 102 E N -0.963 119.201 120.200 -0.060 0.000 2.409 102 E HA 0.225 4.572 4.350 -0.005 0.000 0.280 102 E C -0.974 175.595 176.600 -0.051 0.000 1.079 102 E CA -0.683 55.691 56.400 -0.043 0.000 0.840 102 E CB 0.731 30.413 29.700 -0.029 0.000 1.309 102 E HN -0.183 nan 8.360 nan 0.000 0.447 103 D N 0.429 120.804 120.400 -0.041 0.000 2.723 103 D HA -0.137 4.499 4.640 -0.005 0.000 0.236 103 D C -0.690 175.578 176.300 -0.054 0.000 1.138 103 D CA 0.867 54.841 54.000 -0.044 0.000 0.676 103 D CB -1.308 39.466 40.800 -0.042 0.000 1.069 103 D HN 0.529 nan 8.370 nan 0.000 0.430 104 N N -0.120 118.549 118.700 -0.051 0.000 2.275 104 N HA 0.185 4.922 4.740 -0.005 0.000 0.236 104 N C 1.704 177.190 175.510 -0.041 0.000 1.154 104 N CA -0.202 52.817 53.050 -0.052 0.000 0.866 104 N CB 0.206 38.664 38.487 -0.050 0.000 1.093 104 N HN 0.371 nan 8.380 nan 0.000 0.515 105 L N -0.479 120.719 121.223 -0.042 0.000 2.109 105 L HA 0.043 4.380 4.340 -0.005 0.000 0.207 105 L C 2.377 179.216 176.870 -0.051 0.000 1.086 105 L CA 1.403 56.220 54.840 -0.039 0.000 0.760 105 L CB -0.374 41.661 42.059 -0.039 0.000 0.910 105 L HN 0.172 nan 8.230 nan 0.000 0.437 106 G N -0.505 108.255 108.800 -0.066 0.000 2.396 106 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.214 106 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.214 106 G C 1.591 176.432 174.900 -0.097 0.000 1.166 106 G CA 0.617 45.668 45.100 -0.083 0.000 0.793 106 G HN 0.143 nan 8.290 nan 0.000 0.533 107 V N 1.810 121.661 119.914 -0.104 0.000 2.380 107 V HA -0.222 3.895 4.120 -0.005 0.000 0.251 107 V C 3.318 179.317 176.094 -0.158 0.000 1.063 107 V CA 2.098 64.302 62.300 -0.160 0.000 1.055 107 V CB -0.920 30.830 31.823 -0.121 0.000 0.657 107 V HN 0.466 nan 8.190 nan 0.000 0.455 108 A N -0.215 122.577 122.820 -0.046 0.000 1.902 108 A HA -0.149 4.168 4.320 -0.005 0.000 0.217 108 A C 2.398 179.984 177.584 0.003 0.000 1.181 108 A CA 2.012 54.062 52.037 0.021 0.000 0.623 108 A CB -0.679 18.335 19.000 0.023 0.000 0.818 108 A HN 0.348 nan 8.150 nan 0.000 0.443 109 V N 0.234 120.127 119.914 -0.034 0.000 2.287 109 V HA -0.378 3.739 4.120 -0.005 0.000 0.248 109 V C 2.649 178.722 176.094 -0.035 0.000 1.053 109 V CA 2.364 64.644 62.300 -0.034 0.000 1.027 109 V CB -1.129 30.658 31.823 -0.060 0.000 0.646 109 V HN 0.659 nan 8.190 nan 0.000 0.447 110 Q N -0.901 118.844 119.800 -0.091 0.000 2.077 110 Q HA -0.255 4.082 4.340 -0.005 0.000 0.206 110 Q C 2.312 178.270 176.000 -0.071 0.000 0.989 110 Q CA 1.979 57.712 55.803 -0.115 0.000 0.853 110 Q CB -0.356 28.250 28.738 -0.219 0.000 0.907 110 Q HN 0.709 nan 8.270 nan 0.000 0.418 111 H N -0.243 118.836 119.070 0.015 0.000 2.389 111 H HA 0.021 4.574 4.556 -0.005 0.000 0.299 111 H C 2.052 177.395 175.328 0.024 0.000 1.081 111 H CA 1.338 57.397 56.048 0.020 0.000 1.345 111 H CB -0.270 29.502 29.762 0.016 0.000 1.393 111 H HN 0.337 nan 8.280 nan 0.000 0.520 112 A N 0.553 123.450 122.820 0.129 0.000 1.898 112 A HA -0.078 4.239 4.320 -0.005 0.000 0.216 112 A C 2.803 180.435 177.584 0.081 0.000 1.181 112 A CA 1.417 53.507 52.037 0.088 0.000 0.620 112 A CB -0.723 18.314 19.000 0.060 0.000 0.819 112 A HN 0.212 nan 8.150 nan 0.000 0.442 113 V N 0.147 120.106 119.914 0.077 0.000 2.358 113 V HA -0.217 3.900 4.120 -0.005 0.000 0.246 113 V C 2.529 178.682 176.094 0.098 0.000 1.047 113 V CA 1.734 64.089 62.300 0.091 0.000 1.035 113 V CB -0.725 31.156 31.823 0.098 0.000 0.658 113 V HN 0.564 nan 8.190 nan 0.000 0.452 114 L N -0.496 120.784 121.223 0.095 0.000 2.079 114 L HA -0.253 4.084 4.340 -0.005 0.000 0.210 114 L C 2.571 179.490 176.870 0.082 0.000 1.081 114 L CA 1.727 56.622 54.840 0.092 0.000 0.752 114 L CB -0.554 41.575 42.059 0.116 0.000 0.896 114 L HN 0.304 nan 8.230 nan 0.000 0.433 115 K N 0.133 120.584 120.400 0.085 0.000 2.026 115 K HA -0.187 4.130 4.320 -0.005 0.000 0.208 115 K C 2.070 178.705 176.600 0.058 0.000 1.048 115 K CA 1.449 57.776 56.287 0.065 0.000 0.929 115 K CB -0.145 32.391 32.500 0.060 0.000 0.713 115 K HN 0.185 nan 8.250 nan 0.000 0.439 116 I N 0.767 121.376 120.570 0.065 0.000 2.493 116 I HA -0.229 3.938 4.170 -0.005 0.000 0.254 116 I C 1.624 177.778 176.117 0.061 0.000 1.160 116 I CA 1.101 62.437 61.300 0.060 0.000 1.445 116 I CB 0.133 38.174 38.000 0.069 0.000 1.086 116 I HN 0.163 nan 8.210 nan 0.000 0.433 117 I N 0.505 121.120 120.570 0.075 0.000 2.286 117 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 117 I C 1.945 178.083 176.117 0.036 0.000 1.104 117 I CA 1.004 62.347 61.300 0.072 0.000 1.397 117 I CB -0.600 37.448 38.000 0.081 0.000 1.072 117 I HN 0.184 nan 8.210 nan 0.000 0.417 118 D N 0.817 121.238 120.400 0.035 0.000 2.123 118 D HA -0.241 4.396 4.640 -0.005 0.000 0.196 118 D C 1.981 178.304 176.300 0.038 0.000 0.992 118 D CA 1.261 55.280 54.000 0.032 0.000 0.833 118 D CB -0.284 40.539 40.800 0.038 0.000 0.954 118 D HN 0.424 nan 8.370 nan 0.000 0.455 119 E N 0.115 120.336 120.200 0.036 0.000 2.085 119 E HA -0.193 4.154 4.350 -0.005 0.000 0.194 119 E C 2.178 178.789 176.600 0.018 0.000 0.994 119 E CA 0.596 57.016 56.400 0.032 0.000 0.801 119 E CB -0.092 29.626 29.700 0.029 0.000 0.743 119 E HN 0.122 nan 8.360 nan 0.000 0.453 120 L N 1.322 122.545 121.223 0.001 0.000 1.989 120 L HA -0.203 4.134 4.340 -0.005 0.000 0.211 120 L C 1.967 178.837 176.870 -0.001 0.000 1.071 120 L CA 2.025 56.845 54.840 -0.033 0.000 0.749 120 L CB -0.391 41.638 42.059 -0.049 0.000 0.890 120 L HN 0.117 nan 8.230 nan 0.000 0.431 121 E N -0.411 119.805 120.200 0.027 0.000 2.047 121 E HA -0.188 4.159 4.350 -0.005 0.000 0.191 121 E C 2.144 178.835 176.600 0.152 0.000 0.987 121 E CA 1.441 57.899 56.400 0.096 0.000 0.799 121 E CB -0.086 29.616 29.700 0.005 0.000 0.752 121 E HN 0.450 nan 8.360 nan 0.000 0.449 122 I N 1.267 121.902 120.570 0.109 0.000 2.270 122 I HA -0.151 4.016 4.170 -0.005 0.000 0.239 122 I C 2.142 178.310 176.117 0.085 0.000 1.080 122 I CA 1.323 62.689 61.300 0.109 0.000 1.383 122 I CB -0.883 37.172 38.000 0.092 0.000 1.097 122 I HN 0.023 nan 8.210 nan 0.000 0.420 123 K N 0.305 120.747 120.400 0.069 0.000 2.044 123 K HA -0.012 4.305 4.320 -0.005 0.000 0.204 123 K C 2.031 178.678 176.600 0.079 0.000 1.049 123 K CA 1.513 57.843 56.287 0.073 0.000 0.945 123 K CB -0.292 32.252 32.500 0.072 0.000 0.724 123 K HN 0.274 nan 8.250 nan 0.000 0.440 124 T N 2.045 116.626 114.554 0.045 0.000 2.812 124 T HA 0.010 4.357 4.350 -0.005 0.000 0.264 124 T C 1.784 176.508 174.700 0.041 0.000 1.042 124 T CA 0.866 62.979 62.100 0.023 0.000 1.140 124 T CB 0.007 68.809 68.868 -0.108 0.000 0.870 124 T HN 0.075 nan 8.240 nan 0.000 0.445 125 L N 0.563 121.802 121.223 0.026 0.000 2.607 125 L HA 0.329 4.666 4.340 -0.005 0.000 0.228 125 L C 1.764 178.622 176.870 -0.020 0.000 1.123 125 L CA -0.070 54.767 54.840 -0.004 0.000 0.890 125 L CB -0.463 41.600 42.059 0.006 0.000 1.103 125 L HN 0.428 nan 8.230 nan 0.000 0.468 126 G N 1.116 109.935 108.800 0.031 0.000 2.361 126 G HA2 -0.378 3.578 3.960 -0.005 0.000 0.294 126 G HA3 -0.378 3.578 3.960 -0.005 0.000 0.294 126 G C 1.161 176.069 174.900 0.014 0.000 1.004 126 G CA 0.785 45.908 45.100 0.038 0.000 0.870 126 G HN 0.562 nan 8.290 nan 0.000 0.510 127 S N -1.180 114.530 115.700 0.018 0.000 2.474 127 S HA 0.260 4.726 4.470 -0.005 0.000 0.235 127 S C 1.577 176.275 174.600 0.164 0.000 0.997 127 S CA 0.898 59.088 58.200 -0.017 0.000 0.949 127 S CB 0.139 63.324 63.200 -0.026 0.000 0.766 127 S HN 1.604 nan 8.310 nan 0.000 0.517 128 G N 1.702 110.605 108.800 0.171 0.000 2.467 128 G HA2 0.368 4.325 3.960 -0.005 0.000 0.257 128 G HA3 0.368 4.325 3.960 -0.005 0.000 0.257 128 G C 0.581 175.588 174.900 0.180 0.000 1.227 128 G CA -0.194 45.002 45.100 0.159 0.000 0.835 128 G HN 0.559 nan 8.290 nan 0.000 0.556 129 E N 0.407 120.667 120.200 0.100 0.000 2.274 129 E HA -0.023 4.324 4.350 -0.005 0.000 0.194 129 E C 0.734 177.358 176.600 0.041 0.000 0.996 129 E CA 0.675 57.091 56.400 0.028 0.000 0.840 129 E CB 0.248 29.931 29.700 -0.028 0.000 0.772 129 E HN 0.333 nan 8.360 nan 0.000 0.491 130 K N 0.558 120.993 120.400 0.057 0.000 2.535 130 K HA 0.274 4.591 4.320 -0.005 0.000 0.251 130 K C -1.296 175.339 176.600 0.058 0.000 0.942 130 K CA -0.477 55.840 56.287 0.050 0.000 0.798 130 K CB 2.344 34.864 32.500 0.033 0.000 1.267 130 K HN -0.092 nan 8.250 nan 0.000 0.434 131 S N 1.004 116.737 115.700 0.056 0.000 2.593 131 S HA 0.382 4.848 4.470 -0.005 0.000 0.269 131 S C 0.280 174.906 174.600 0.042 0.000 1.334 131 S CA -0.201 58.031 58.200 0.054 0.000 1.015 131 S CB 1.038 64.268 63.200 0.051 0.000 0.912 131 S HN 0.726 nan 8.310 nan 0.000 0.541 132 G N 0.643 109.468 108.800 0.041 0.000 2.563 132 G HA2 0.280 4.236 3.960 -0.005 0.000 0.283 132 G HA3 0.280 4.236 3.960 -0.005 0.000 0.283 132 G C 1.000 175.917 174.900 0.028 0.000 1.309 132 G CA -0.004 45.115 45.100 0.033 0.000 1.022 132 G HN 0.788 nan 8.290 nan 0.000 0.501 133 S N -1.605 114.108 115.700 0.023 0.000 2.555 133 S HA 0.040 4.507 4.470 -0.005 0.000 0.230 133 S C 1.982 176.593 174.600 0.019 0.000 0.978 133 S CA 0.873 59.084 58.200 0.019 0.000 0.934 133 S CB 0.017 63.226 63.200 0.015 0.000 0.766 133 S HN 0.855 nan 8.310 nan 0.000 0.533 134 G N 0.695 109.508 108.800 0.022 0.000 2.848 134 G HA2 0.444 4.401 3.960 -0.005 0.000 0.208 134 G HA3 0.444 4.401 3.960 -0.005 0.000 0.208 134 G C 0.991 175.905 174.900 0.024 0.000 1.152 134 G CA 0.065 45.178 45.100 0.023 0.000 0.789 134 G HN 1.057 nan 8.290 nan 0.000 0.531 135 G N -0.265 108.550 108.800 0.024 0.000 2.564 135 G HA2 0.232 4.188 3.960 -0.005 0.000 0.273 135 G HA3 0.232 4.188 3.960 -0.005 0.000 0.273 135 G C 0.203 175.123 174.900 0.033 0.000 1.242 135 G CA 0.170 45.285 45.100 0.025 0.000 0.951 135 G HN 1.543 nan 8.290 nan 0.000 0.564 136 A N 0.302 123.139 122.820 0.029 0.000 2.605 136 A HA 0.767 5.084 4.320 -0.005 0.000 0.293 136 A C -0.797 176.802 177.584 0.024 0.000 1.216 136 A CA 0.138 52.198 52.037 0.038 0.000 0.742 136 A CB 1.536 20.563 19.000 0.044 0.000 1.170 136 A HN 0.762 nan 8.150 nan 0.000 0.443 137 P HA 0.008 nan 4.420 nan 0.000 0.237 137 P C 0.589 177.880 177.300 -0.014 0.000 1.178 137 P CA 0.787 63.891 63.100 0.006 0.000 0.766 137 P CB 0.181 31.902 31.700 0.035 0.000 0.876 138 T N 1.285 115.867 114.554 0.046 0.000 2.856 138 T HA 0.280 4.627 4.350 -0.005 0.000 0.292 138 T C -1.593 173.110 174.700 0.005 0.000 0.980 138 T CA -1.765 60.382 62.100 0.077 0.000 1.091 138 T CB 1.036 69.995 68.868 0.152 0.000 0.936 138 T HN -0.150 nan 8.240 nan 0.000 0.503 139 P HA 0.039 nan 4.420 nan 0.000 0.216 139 P C -0.198 177.045 177.300 -0.096 0.000 1.150 139 P CA 1.002 64.046 63.100 -0.093 0.000 0.843 139 P CB -0.027 31.599 31.700 -0.123 0.000 0.787 140 I N -6.116 114.429 120.570 -0.040 0.000 2.913 140 I HA 0.682 4.848 4.170 -0.005 0.000 0.302 140 I C 0.194 176.385 176.117 0.123 0.000 1.246 140 I CA -1.241 60.070 61.300 0.018 0.000 1.010 140 I CB 1.330 39.327 38.000 -0.005 0.000 1.259 140 I HN -0.228 nan 8.210 nan 0.000 0.434 141 G N 1.543 110.418 108.800 0.126 0.000 2.736 141 G HA2 0.439 4.396 3.960 -0.005 0.000 0.229 141 G HA3 0.439 4.396 3.960 -0.005 0.000 0.229 141 G C 0.391 175.296 174.900 0.009 0.000 1.380 141 G CA -0.471 44.678 45.100 0.082 0.000 1.040 141 G HN 0.779 nan 8.290 nan 0.000 0.568 142 M N -0.855 118.589 119.600 -0.261 0.000 2.106 142 M HA -0.022 4.455 4.480 -0.005 0.000 0.259 142 M C 0.634 176.624 176.300 -0.517 0.000 1.068 142 M CA 1.517 56.475 55.300 -0.570 0.000 1.100 142 M CB -0.402 31.532 32.600 -1.110 0.000 1.351 142 M HN 0.413 nan 8.290 nan 0.000 0.404 143 Y N -0.633 119.709 120.300 0.070 0.000 2.827 143 Y HA 0.566 5.112 4.550 -0.005 0.000 0.373 143 Y C 1.173 177.153 175.900 0.133 0.000 1.198 143 Y CA -0.324 57.820 58.100 0.073 0.000 1.589 143 Y CB -0.874 37.612 38.460 0.043 0.000 1.682 143 Y HN 0.206 nan 8.280 nan 0.000 0.506 144 A N 0.324 123.283 122.820 0.231 0.000 1.911 144 A HA -0.039 4.278 4.320 -0.005 0.000 0.212 144 A C 1.956 179.709 177.584 0.281 0.000 1.189 144 A CA 0.602 52.826 52.037 0.312 0.000 0.639 144 A CB -0.337 18.855 19.000 0.321 0.000 0.839 144 A HN 0.534 nan 8.150 nan 0.000 0.449 145 L N 0.464 121.805 121.223 0.196 0.000 1.978 145 L HA -0.212 4.125 4.340 -0.005 0.000 0.218 145 L C 2.470 179.425 176.870 0.141 0.000 1.075 145 L CA 2.435 57.365 54.840 0.151 0.000 0.767 145 L CB -0.906 41.224 42.059 0.119 0.000 0.890 145 L HN 0.495 nan 8.230 nan 0.000 0.434 146 R N -0.654 119.929 120.500 0.138 0.000 2.091 146 R HA -0.186 4.151 4.340 -0.005 0.000 0.238 146 R C 2.167 178.516 176.300 0.083 0.000 1.136 146 R CA 1.710 57.867 56.100 0.096 0.000 0.959 146 R CB -0.186 30.173 30.300 0.099 0.000 0.856 146 R HN 0.533 nan 8.270 nan 0.000 0.437 147 E N -0.654 119.643 120.200 0.163 0.000 2.065 147 E HA -0.284 4.062 4.350 -0.005 0.000 0.201 147 E C 1.793 178.396 176.600 0.006 0.000 1.016 147 E CA 1.927 58.453 56.400 0.209 0.000 0.818 147 E CB -0.352 29.621 29.700 0.455 0.000 0.749 147 E HN 0.378 nan 8.360 nan 0.000 0.453 148 Y N 1.449 121.467 120.300 -0.471 0.000 2.114 148 Y HA -0.220 4.328 4.550 -0.003 0.000 0.284 148 Y C 2.056 177.697 175.900 -0.432 0.000 1.143 148 Y CA 1.521 59.017 58.100 -1.006 0.000 1.135 148 Y CB -0.473 37.429 38.460 -0.931 0.000 0.980 148 Y HN -0.048 nan 8.280 nan 0.000 0.499 149 L N -0.892 120.129 121.223 -0.338 0.000 2.042 149 L HA -0.258 4.079 4.340 -0.005 0.000 0.210 149 L C 2.816 179.535 176.870 -0.252 0.000 1.076 149 L CA 1.771 56.417 54.840 -0.324 0.000 0.749 149 L CB -1.026 40.962 42.059 -0.118 0.000 0.893 149 L HN 0.253 nan 8.230 nan 0.000 0.432 150 S N -0.416 115.194 115.700 -0.150 0.000 2.356 150 S HA -0.177 4.290 4.470 -0.005 0.000 0.223 150 S C 2.131 176.671 174.600 -0.100 0.000 1.032 150 S CA 1.276 59.422 58.200 -0.090 0.000 1.005 150 S CB -0.106 63.078 63.200 -0.027 0.000 0.867 150 S HN 0.438 nan 8.310 nan 0.000 0.449 151 A N 1.603 124.353 122.820 -0.115 0.000 1.877 151 A HA -0.082 4.235 4.320 -0.005 0.000 0.216 151 A C 2.265 179.763 177.584 -0.143 0.000 1.186 151 A CA 1.614 53.607 52.037 -0.073 0.000 0.620 151 A CB -0.747 18.270 19.000 0.028 0.000 0.822 151 A HN 0.577 nan 8.150 nan 0.000 0.443 152 R N -0.341 119.970 120.500 -0.316 0.000 2.075 152 R HA -0.120 4.217 4.340 -0.005 0.000 0.232 152 R C 2.643 178.826 176.300 -0.195 0.000 1.126 152 R CA 1.616 57.527 56.100 -0.315 0.000 0.963 152 R CB -0.317 29.613 30.300 -0.615 0.000 0.858 152 R HN 0.617 nan 8.270 nan 0.000 0.435 153 S N -0.461 115.124 115.700 -0.192 0.000 2.374 153 S HA -0.183 4.284 4.470 -0.005 0.000 0.227 153 S C 1.807 176.361 174.600 -0.076 0.000 1.037 153 S CA 2.137 60.266 58.200 -0.118 0.000 1.024 153 S CB -0.417 62.719 63.200 -0.106 0.000 0.861 153 S HN 0.392 nan 8.310 nan 0.000 0.456 154 T N 1.428 115.942 114.554 -0.067 0.000 2.684 154 T HA -0.041 4.305 4.350 -0.005 0.000 0.267 154 T C 1.826 176.508 174.700 -0.031 0.000 1.036 154 T CA 1.689 63.765 62.100 -0.039 0.000 1.148 154 T CB -0.476 68.377 68.868 -0.025 0.000 0.863 154 T HN 0.325 nan 8.240 nan 0.000 0.436 155 V N 1.088 120.981 119.914 -0.034 0.000 2.488 155 V HA -0.082 4.034 4.120 -0.005 0.000 0.246 155 V C 2.368 178.453 176.094 -0.015 0.000 1.046 155 V CA 1.364 63.654 62.300 -0.018 0.000 1.053 155 V CB -0.568 31.250 31.823 -0.009 0.000 0.679 155 V HN 0.514 nan 8.190 nan 0.000 0.458 156 E N 0.163 120.346 120.200 -0.029 0.000 2.048 156 E HA -0.306 4.041 4.350 -0.005 0.000 0.202 156 E C 2.048 178.635 176.600 -0.021 0.000 1.021 156 E CA 1.791 58.176 56.400 -0.026 0.000 0.825 156 E CB -0.289 29.384 29.700 -0.044 0.000 0.756 156 E HN 0.506 nan 8.360 nan 0.000 0.454 157 D N 0.373 120.758 120.400 -0.026 0.000 2.149 157 D HA -0.182 4.455 4.640 -0.005 0.000 0.194 157 D C 1.799 178.091 176.300 -0.013 0.000 1.001 157 D CA 1.251 55.239 54.000 -0.020 0.000 0.849 157 D CB -0.060 40.727 40.800 -0.022 0.000 0.939 157 D HN 0.116 nan 8.370 nan 0.000 0.449 158 K N -0.217 120.176 120.400 -0.011 0.000 2.097 158 K HA -0.031 4.286 4.320 -0.005 0.000 0.205 158 K C 2.323 178.921 176.600 -0.003 0.000 1.050 158 K CA 0.436 56.719 56.287 -0.006 0.000 0.938 158 K CB 0.011 32.508 32.500 -0.004 0.000 0.718 158 K HN 0.185 nan 8.250 nan 0.000 0.442 159 L N 0.519 121.742 121.223 -0.001 0.000 2.131 159 L HA -0.080 4.257 4.340 -0.005 0.000 0.206 159 L C 2.090 178.960 176.870 0.001 0.000 1.087 159 L CA 0.703 55.545 54.840 0.004 0.000 0.767 159 L CB -0.095 41.971 42.059 0.011 0.000 0.917 159 L HN 0.120 nan 8.230 nan 0.000 0.441 160 L N -1.011 120.209 121.223 -0.004 0.000 2.209 160 L HA 0.230 4.566 4.340 -0.005 0.000 0.207 160 L C 1.171 178.038 176.870 -0.006 0.000 1.094 160 L CA 0.469 55.306 54.840 -0.006 0.000 0.790 160 L CB -0.639 41.413 42.059 -0.010 0.000 0.932 160 L HN 0.376 nan 8.230 nan 0.000 0.447 173 G N -0.056 108.743 108.800 -0.002 0.000 2.667 173 G HA2 0.676 4.633 3.960 -0.005 0.000 0.310 173 G HA3 0.676 4.633 3.960 -0.005 0.000 0.310 173 G C 0.242 175.142 174.900 0.001 0.000 1.259 173 G CA -0.040 45.059 45.100 -0.001 0.000 1.019 173 G HN 1.045 nan 8.290 nan 0.000 0.496 174 S N -0.828 114.872 115.700 0.001 0.000 2.558 174 S HA 0.023 4.490 4.470 -0.005 0.000 0.293 174 S C 0.918 175.521 174.600 0.005 0.000 1.292 174 S CA 0.054 58.255 58.200 0.003 0.000 1.063 174 S CB 0.708 63.910 63.200 0.003 0.000 0.831 174 S HN 0.473 nan 8.310 nan 0.000 0.499 175 Q N 2.445 122.247 119.800 0.004 0.000 2.319 175 Q HA 0.137 4.474 4.340 -0.005 0.000 0.202 175 Q C 0.645 176.648 176.000 0.006 0.000 0.896 175 Q CA 0.083 55.889 55.803 0.005 0.000 0.942 175 Q CB 0.041 28.781 28.738 0.004 0.000 1.083 175 Q HN 0.693 nan 8.270 nan 0.000 0.510 176 S N 3.294 118.997 115.700 0.005 0.000 2.546 176 S HA 0.031 4.498 4.470 -0.005 0.000 0.290 176 S C -1.233 173.371 174.600 0.007 0.000 1.262 176 S CA -0.982 57.221 58.200 0.005 0.000 1.083 176 S CB 0.707 63.909 63.200 0.004 0.000 0.859 176 S HN 0.076 nan 8.310 nan 0.000 0.495 177 P HA -0.003 nan 4.420 nan 0.000 0.221 177 P C 1.167 178.469 177.300 0.003 0.000 1.150 177 P CA 0.749 63.853 63.100 0.007 0.000 0.800 177 P CB 0.027 31.729 31.700 0.005 0.000 0.787 178 S N -0.117 115.583 115.700 -0.001 0.000 2.414 178 S HA -0.033 4.434 4.470 -0.005 0.000 0.227 178 S C 1.824 176.420 174.600 -0.006 0.000 1.022 178 S CA 0.314 58.511 58.200 -0.006 0.000 0.958 178 S CB -0.968 62.228 63.200 -0.005 0.000 0.797 178 S HN 0.043 nan 8.310 nan 0.000 0.493 179 L N 1.295 122.519 121.223 0.000 0.000 2.127 179 L HA -0.017 4.320 4.340 -0.005 0.000 0.211 179 L C 1.925 178.800 176.870 0.009 0.000 1.089 179 L CA 1.194 56.037 54.840 0.004 0.000 0.757 179 L CB -0.372 41.691 42.059 0.007 0.000 0.899 179 L HN 0.229 nan 8.230 nan 0.000 0.434 180 L N -1.249 119.982 121.223 0.013 0.000 2.072 180 L HA -0.121 4.216 4.340 -0.005 0.000 0.205 180 L C 2.212 179.078 176.870 -0.006 0.000 1.079 180 L CA 1.627 56.486 54.840 0.032 0.000 0.752 180 L CB -0.458 41.628 42.059 0.045 0.000 0.906 180 L HN 0.207 nan 8.230 nan 0.000 0.436 181 L N -0.774 120.428 121.223 -0.034 0.000 2.131 181 L HA -0.209 4.128 4.340 -0.005 0.000 0.210 181 L C 2.459 179.264 176.870 -0.109 0.000 1.092 181 L CA 1.351 56.139 54.840 -0.087 0.000 0.759 181 L CB -0.446 41.579 42.059 -0.057 0.000 0.903 181 L HN 0.421 nan 8.230 nan 0.000 0.435 182 E N 0.442 120.608 120.200 -0.056 0.000 2.106 182 E HA -0.250 4.097 4.350 -0.005 0.000 0.192 182 E C 2.205 178.785 176.600 -0.033 0.000 0.984 182 E CA 0.731 57.110 56.400 -0.035 0.000 0.806 182 E CB 0.059 29.755 29.700 -0.008 0.000 0.750 182 E HN 0.293 nan 8.360 nan 0.000 0.458 183 L N 1.408 122.615 121.223 -0.027 0.000 2.083 183 L HA -0.156 4.181 4.340 -0.005 0.000 0.209 183 L C 2.440 179.284 176.870 -0.044 0.000 1.083 183 L CA 1.777 56.630 54.840 0.022 0.000 0.752 183 L CB -0.383 41.746 42.059 0.117 0.000 0.899 183 L HN 0.020 nan 8.230 nan 0.000 0.433 184 R N -1.331 118.949 120.500 -0.366 0.000 2.092 184 R HA -0.179 4.157 4.340 -0.005 0.000 0.231 184 R C 2.307 178.435 176.300 -0.286 0.000 1.119 184 R CA 1.275 56.926 56.100 -0.748 0.000 0.970 184 R CB -0.138 29.469 30.300 -1.156 0.000 0.864 184 R HN 0.363 nan 8.270 nan 0.000 0.440 185 Q N 0.709 120.410 119.800 -0.164 0.000 2.167 185 Q HA -0.044 4.293 4.340 -0.005 0.000 0.202 185 Q C 1.828 177.859 176.000 0.052 0.000 0.970 185 Q CA 1.408 57.178 55.803 -0.055 0.000 0.855 185 Q CB -0.065 28.651 28.738 -0.036 0.000 0.911 185 Q HN 0.432 nan 8.270 nan 0.000 0.438 186 I N 0.139 120.773 120.570 0.105 0.000 2.252 186 I HA -0.248 3.919 4.170 -0.005 0.000 0.245 186 I C 1.392 177.743 176.117 0.389 0.000 1.102 186 I CA 1.100 62.565 61.300 0.274 0.000 1.385 186 I CB -0.213 37.902 38.000 0.190 0.000 1.064 186 I HN 0.157 nan 8.210 nan 0.000 0.414 187 D N 1.072 121.630 120.400 0.264 0.000 2.097 187 D HA -0.130 4.506 4.640 -0.005 0.000 0.195 187 D C 2.243 178.629 176.300 0.143 0.000 0.989 187 D CA 1.608 55.767 54.000 0.265 0.000 0.827 187 D CB -0.137 40.809 40.800 0.244 0.000 0.966 187 D HN 0.311 nan 8.370 nan 0.000 0.456 188 A N 0.902 123.748 122.820 0.043 0.000 1.873 188 A HA -0.168 4.149 4.320 -0.005 0.000 0.215 188 A C 1.871 179.531 177.584 0.126 0.000 1.186 188 A CA 1.694 53.700 52.037 -0.052 0.000 0.616 188 A CB -0.492 18.393 19.000 -0.192 0.000 0.823 188 A HN 0.022 nan 8.150 nan 0.000 0.442 189 D N -0.908 119.570 120.400 0.129 0.000 2.117 189 D HA -0.101 4.536 4.640 -0.005 0.000 0.197 189 D C 1.481 177.791 176.300 0.017 0.000 0.987 189 D CA 1.052 55.096 54.000 0.073 0.000 0.829 189 D CB -0.398 40.419 40.800 0.028 0.000 0.961 189 D HN 0.457 nan 8.370 nan 0.000 0.460 190 F N 0.019 119.989 119.950 0.033 0.000 2.365 190 F HA -0.077 4.448 4.527 -0.003 0.000 0.300 190 F C 2.267 178.017 175.800 -0.083 0.000 1.090 190 F CA 0.572 58.556 58.000 -0.026 0.000 1.408 190 F CB 0.004 38.976 39.000 -0.046 0.000 1.060 190 F HN -0.072 nan 8.300 nan 0.000 0.534 191 M N -1.066 118.605 119.600 0.119 0.000 2.160 191 M HA -0.062 4.415 4.480 -0.005 0.000 0.264 191 M C 2.347 178.665 176.300 0.030 0.000 1.073 191 M CA 1.038 56.381 55.300 0.072 0.000 1.142 191 M CB -1.371 31.311 32.600 0.135 0.000 1.358 191 M HN 0.210 nan 8.290 nan 0.000 0.422 192 L N 1.125 122.401 121.223 0.089 0.000 2.051 192 L HA -0.219 4.118 4.340 -0.005 0.000 0.214 192 L C 2.147 178.940 176.870 -0.127 0.000 1.076 192 L CA 2.015 56.814 54.840 -0.068 0.000 0.758 192 L CB -0.660 41.382 42.059 -0.027 0.000 0.890 192 L HN 0.227 nan 8.230 nan 0.000 0.433 193 K N -1.274 119.039 120.400 -0.146 0.000 2.148 193 K HA -0.080 4.237 4.320 -0.005 0.000 0.204 193 K C 1.912 178.368 176.600 -0.241 0.000 1.050 193 K CA 1.362 57.524 56.287 -0.208 0.000 0.942 193 K CB -0.192 32.124 32.500 -0.305 0.000 0.724 193 K HN 0.299 nan 8.250 nan 0.000 0.446 194 V N 1.727 121.494 119.914 -0.245 0.000 2.453 194 V HA -0.191 3.926 4.120 -0.005 0.000 0.247 194 V C 1.842 177.762 176.094 -0.290 0.000 1.048 194 V CA 1.619 63.691 62.300 -0.382 0.000 1.049 194 V CB -0.379 31.252 31.823 -0.321 0.000 0.672 194 V HN 0.314 nan 8.190 nan 0.000 0.457 195 E N 0.313 120.401 120.200 -0.186 0.000 2.077 195 E HA -0.197 4.150 4.350 -0.005 0.000 0.193 195 E C 2.195 178.718 176.600 -0.129 0.000 0.989 195 E CA 1.351 57.664 56.400 -0.145 0.000 0.800 195 E CB -0.196 29.417 29.700 -0.146 0.000 0.746 195 E HN 0.513 nan 8.360 nan 0.000 0.452 196 L N 0.434 121.574 121.223 -0.139 0.000 2.044 196 L HA -0.070 4.267 4.340 -0.005 0.000 0.205 196 L C 2.639 179.469 176.870 -0.066 0.000 1.075 196 L CA 0.860 55.637 54.840 -0.104 0.000 0.747 196 L CB -0.497 41.490 42.059 -0.120 0.000 0.903 196 L HN 0.113 nan 8.230 nan 0.000 0.435 197 A N 0.630 123.380 122.820 -0.117 0.000 1.902 197 A HA -0.228 4.088 4.320 -0.005 0.000 0.217 197 A C 2.467 180.076 177.584 0.041 0.000 1.181 197 A CA 2.440 54.455 52.037 -0.035 0.000 0.623 197 A CB -1.108 17.805 19.000 -0.145 0.000 0.818 197 A HN 0.539 nan 8.150 nan 0.000 0.443 198 T N -2.662 111.860 114.554 -0.054 0.000 2.746 198 T HA -0.158 4.189 4.350 -0.005 0.000 0.267 198 T C 1.826 176.543 174.700 0.028 0.000 1.039 198 T CA 2.088 64.215 62.100 0.043 0.000 1.142 198 T CB -1.154 67.710 68.868 -0.006 0.000 0.866 198 T HN 0.374 nan 8.240 nan 0.000 0.444 199 T N 0.993 115.554 114.554 0.011 0.000 2.643 199 T HA -0.149 4.198 4.350 -0.005 0.000 0.264 199 T C 1.799 176.536 174.700 0.062 0.000 1.045 199 T CA 1.749 63.861 62.100 0.020 0.000 1.155 199 T CB -0.741 68.133 68.868 0.009 0.000 0.863 199 T HN 0.592 nan 8.240 nan 0.000 0.420 200 H N 1.150 120.201 119.070 -0.032 0.000 2.319 200 H HA -0.054 4.499 4.556 -0.005 0.000 0.297 200 H C 2.040 177.355 175.328 -0.023 0.000 1.097 200 H CA 1.349 57.382 56.048 -0.024 0.000 1.285 200 H CB -0.741 29.008 29.762 -0.022 0.000 1.368 200 H HN 0.180 nan 8.280 nan 0.000 0.495 201 L N -0.110 121.082 121.223 -0.052 0.000 2.131 201 L HA -0.118 4.219 4.340 -0.005 0.000 0.210 201 L C 2.259 179.039 176.870 -0.151 0.000 1.092 201 L CA 1.803 56.564 54.840 -0.132 0.000 0.759 201 L CB -0.908 41.138 42.059 -0.023 0.000 0.903 201 L HN 0.207 nan 8.230 nan 0.000 0.435 202 S N -1.035 114.614 115.700 -0.085 0.000 2.356 202 S HA -0.178 4.289 4.470 -0.005 0.000 0.223 202 S C 1.786 176.338 174.600 -0.080 0.000 1.032 202 S CA 1.734 59.887 58.200 -0.078 0.000 1.005 202 S CB -0.575 62.604 63.200 -0.035 0.000 0.867 202 S HN 0.596 nan 8.310 nan 0.000 0.449 203 T N 2.130 116.644 114.554 -0.066 0.000 2.684 203 T HA -0.113 4.234 4.350 -0.005 0.000 0.267 203 T C 1.867 176.517 174.700 -0.084 0.000 1.036 203 T CA 1.654 63.724 62.100 -0.050 0.000 1.148 203 T CB -0.347 68.513 68.868 -0.014 0.000 0.863 203 T HN 0.243 nan 8.240 nan 0.000 0.436 204 M N 1.062 120.565 119.600 -0.161 0.000 2.159 204 M HA -0.012 4.464 4.480 -0.005 0.000 0.263 204 M C 2.090 178.304 176.300 -0.143 0.000 1.063 204 M CA 1.247 56.447 55.300 -0.167 0.000 1.110 204 M CB -0.604 31.841 32.600 -0.259 0.000 1.374 204 M HN 0.052 nan 8.290 nan 0.000 0.411 205 V N 0.172 119.964 119.914 -0.204 0.000 2.358 205 V HA -0.244 3.872 4.120 -0.005 0.000 0.246 205 V C 2.417 178.478 176.094 -0.054 0.000 1.047 205 V CA 1.906 64.051 62.300 -0.259 0.000 1.035 205 V CB -0.654 30.923 31.823 -0.409 0.000 0.658 205 V HN 0.464 nan 8.190 nan 0.000 0.452 206 R N 0.010 120.489 120.500 -0.035 0.000 2.092 206 R HA -0.087 4.250 4.340 -0.005 0.000 0.231 206 R C 2.438 178.768 176.300 0.050 0.000 1.119 206 R CA 1.364 57.478 56.100 0.023 0.000 0.970 206 R CB -0.588 29.717 30.300 0.009 0.000 0.864 206 R HN 0.526 nan 8.270 nan 0.000 0.440 207 A N 0.791 123.629 122.820 0.029 0.000 1.908 207 A HA -0.128 4.189 4.320 -0.005 0.000 0.218 207 A C 2.312 179.951 177.584 0.093 0.000 1.181 207 A CA 1.515 53.582 52.037 0.049 0.000 0.627 207 A CB -0.457 18.557 19.000 0.024 0.000 0.818 207 A HN 0.127 nan 8.150 nan 0.000 0.445 208 V N 0.290 120.272 119.914 0.113 0.000 2.548 208 V HA -0.175 3.942 4.120 -0.005 0.000 0.249 208 V C 2.345 178.596 176.094 0.261 0.000 1.055 208 V CA 1.267 63.688 62.300 0.202 0.000 1.065 208 V CB -0.695 31.295 31.823 0.279 0.000 0.681 208 V HN 0.465 nan 8.190 nan 0.000 0.462 209 I N 1.100 121.813 120.570 0.240 0.000 2.142 209 I HA -0.219 3.948 4.170 -0.005 0.000 0.240 209 I C 2.361 178.612 176.117 0.223 0.000 1.078 209 I CA 1.834 63.273 61.300 0.231 0.000 1.343 209 I CB -1.717 36.388 38.000 0.175 0.000 1.046 209 I HN 0.414 nan 8.210 nan 0.000 0.405 210 N N 1.115 119.915 118.700 0.167 0.000 2.043 210 N HA -0.178 4.559 4.740 -0.005 0.000 0.193 210 N C 1.855 177.460 175.510 0.157 0.000 1.037 210 N CA 2.133 55.269 53.050 0.144 0.000 0.851 210 N CB -0.210 38.338 38.487 0.101 0.000 1.027 210 N HN 0.323 nan 8.380 nan 0.000 0.422 211 A N -0.679 122.234 122.820 0.156 0.000 1.883 211 A HA -0.201 4.116 4.320 -0.005 0.000 0.217 211 A C 2.263 179.955 177.584 0.179 0.000 1.186 211 A CA 1.688 53.812 52.037 0.144 0.000 0.624 211 A CB -1.405 17.677 19.000 0.135 0.000 0.822 211 A HN 0.624 nan 8.150 nan 0.000 0.444 212 Y N 0.312 120.693 120.300 0.134 0.000 2.114 212 Y HA -0.156 4.391 4.550 -0.005 0.000 0.284 212 Y C 2.037 178.080 175.900 0.237 0.000 1.143 212 Y CA 1.996 60.193 58.100 0.161 0.000 1.135 212 Y CB -0.280 38.256 38.460 0.128 0.000 0.980 212 Y HN 0.207 nan 8.280 nan 0.000 0.499 213 L N -0.448 120.969 121.223 0.322 0.000 2.201 213 L HA -0.213 4.124 4.340 -0.005 0.000 0.212 213 L C 2.197 179.241 176.870 0.291 0.000 1.105 213 L CA 0.973 56.008 54.840 0.324 0.000 0.775 213 L CB -0.416 41.822 42.059 0.299 0.000 0.913 213 L HN 0.339 nan 8.230 nan 0.000 0.440 214 L N -0.798 120.519 121.223 0.157 0.000 2.270 214 L HA -0.054 4.282 4.340 -0.005 0.000 0.210 214 L C 1.709 178.560 176.870 -0.030 0.000 1.104 214 L CA 0.653 55.536 54.840 0.072 0.000 0.804 214 L CB -0.192 41.899 42.059 0.054 0.000 0.937 214 L HN 0.315 nan 8.230 nan 0.000 0.450 215 N N -0.786 117.881 118.700 -0.055 0.000 2.205 215 N HA -0.051 4.685 4.740 -0.005 0.000 0.201 215 N C 1.575 176.936 175.510 -0.249 0.000 1.128 215 N CA 0.130 53.097 53.050 -0.138 0.000 0.867 215 N CB 0.244 38.690 38.487 -0.068 0.000 0.996 215 N HN 0.496 nan 8.380 nan 0.000 0.503 216 W N 2.372 123.450 121.300 -0.370 0.000 2.325 216 W HA -0.107 4.550 4.660 -0.005 0.000 0.299 216 W C 1.080 177.447 176.519 -0.252 0.000 1.215 216 W CA 0.526 57.571 57.345 -0.500 0.000 1.244 216 W CB -0.745 28.261 29.460 -0.756 0.000 1.140 216 W HN -0.063 nan 8.180 nan 0.000 0.523 217 K N 0.796 120.542 120.400 -1.090 0.000 2.009 217 K HA -0.170 4.147 4.320 -0.005 0.000 0.210 217 K C 2.235 178.599 176.600 -0.394 0.000 1.049 217 K CA 1.942 57.692 56.287 -0.896 0.000 0.929 217 K CB -0.266 31.649 32.500 -0.974 0.000 0.714 217 K HN -0.061 nan 8.250 nan 0.000 0.440 218 K N 0.647 120.856 120.400 -0.319 0.000 2.148 218 K HA -0.091 4.226 4.320 -0.005 0.000 0.204 218 K C 2.083 178.604 176.600 -0.132 0.000 1.050 218 K CA 0.688 56.861 56.287 -0.190 0.000 0.942 218 K CB -0.257 32.147 32.500 -0.160 0.000 0.724 218 K HN 0.039 nan 8.250 nan 0.000 0.446 219 L N 1.308 122.458 121.223 -0.123 0.000 2.043 219 L HA -0.201 4.136 4.340 -0.005 0.000 0.212 219 L C 2.154 179.018 176.870 -0.011 0.000 1.075 219 L CA 1.520 56.329 54.840 -0.051 0.000 0.752 219 L CB -0.486 41.556 42.059 -0.028 0.000 0.891 219 L HN 0.107 nan 8.230 nan 0.000 0.432 220 I N -1.604 118.966 120.570 0.000 0.000 2.494 220 I HA -0.039 4.128 4.170 -0.005 0.000 0.250 220 I C 0.506 176.621 176.117 -0.004 0.000 1.112 220 I CA 0.679 62.003 61.300 0.041 0.000 1.438 220 I CB -0.622 37.449 38.000 0.119 0.000 1.111 220 I HN 0.257 nan 8.210 nan 0.000 0.431 221 Q N 1.715 121.485 119.800 -0.050 0.000 2.674 221 Q HA 0.279 4.615 4.340 -0.005 0.000 0.249 221 Q C -1.903 174.048 176.000 -0.082 0.000 1.011 221 Q CA -1.615 54.153 55.803 -0.059 0.000 0.734 221 Q CB 1.595 30.296 28.738 -0.063 0.000 1.201 221 Q HN 0.210 nan 8.270 nan 0.000 0.498 222 P HA -0.035 nan 4.420 nan 0.000 0.229 222 P C -0.114 177.141 177.300 -0.074 0.000 1.160 222 P CA 0.617 63.667 63.100 -0.083 0.000 0.777 222 P CB 0.752 32.401 31.700 -0.085 0.000 0.814 223 R N -0.410 120.053 120.500 -0.063 0.000 2.628 223 R HA 0.474 4.811 4.340 -0.005 0.000 0.288 223 R C -0.460 175.810 176.300 -0.051 0.000 0.980 223 R CA -0.410 55.657 56.100 -0.055 0.000 0.891 223 R CB 1.690 31.962 30.300 -0.047 0.000 1.188 223 R HN -0.118 nan 8.270 nan 0.000 0.450 224 T N -1.008 113.517 114.554 -0.049 0.000 3.053 224 T HA 0.404 4.751 4.350 -0.005 0.000 0.363 224 T C 0.242 174.921 174.700 -0.036 0.000 1.239 224 T CA -0.876 61.199 62.100 -0.042 0.000 1.071 224 T CB 1.302 70.143 68.868 -0.043 0.000 1.089 224 T HN 0.684 nan 8.240 nan 0.000 0.527 225 G N 0.682 109.460 108.800 -0.037 0.000 2.547 225 G HA2 0.504 4.461 3.960 -0.005 0.000 0.327 225 G HA3 0.504 4.461 3.960 -0.005 0.000 0.327 225 G C -0.335 174.537 174.900 -0.047 0.000 1.118 225 G CA -0.798 44.279 45.100 -0.037 0.000 1.022 225 G HN 0.733 nan 8.290 nan 0.000 0.464 226 S N 2.553 118.219 115.700 -0.056 0.000 2.862 226 S HA 0.107 4.574 4.470 -0.005 0.000 0.148 226 S C -0.500 174.022 174.600 -0.130 0.000 0.829 226 S CA -0.792 57.349 58.200 -0.099 0.000 0.991 226 S CB -0.323 62.809 63.200 -0.115 0.000 1.607 226 S HN 0.825 nan 8.310 nan 0.000 0.474 227 D N 2.056 122.407 120.400 -0.081 0.000 2.378 227 D HA 0.028 4.665 4.640 -0.005 0.000 0.238 227 D C 0.738 176.970 176.300 -0.113 0.000 1.180 227 D CA 0.148 54.127 54.000 -0.036 0.000 0.895 227 D CB 0.317 41.114 40.800 -0.005 0.000 1.192 227 D HN 0.610 nan 8.370 nan 0.000 0.438 228 H N 0.398 119.460 119.070 -0.012 0.000 2.539 228 H HA 0.126 4.679 4.556 -0.005 0.000 0.269 228 H C 1.431 176.753 175.328 -0.009 0.000 0.980 228 H CA 0.066 56.108 56.048 -0.011 0.000 1.152 228 H CB 0.373 30.128 29.762 -0.011 0.000 1.407 228 H HN 0.377 nan 8.280 nan 0.000 0.564 229 M N 0.332 119.974 119.600 0.070 0.000 2.175 229 M HA -0.044 4.433 4.480 -0.005 0.000 0.264 229 M C 0.781 177.094 176.300 0.021 0.000 1.063 229 M CA 0.913 56.237 55.300 0.041 0.000 1.119 229 M CB 0.285 32.900 32.600 0.025 0.000 1.377 229 M HN -0.124 nan 8.290 nan 0.000 0.415 230 V N 0.619 120.536 119.914 0.006 0.000 2.617 230 V HA 0.413 4.530 4.120 -0.005 0.000 0.298 230 V C 0.156 176.248 176.094 -0.003 0.000 1.048 230 V CA -0.380 61.919 62.300 -0.001 0.000 0.964 230 V CB 1.631 33.449 31.823 -0.010 0.000 1.004 230 V HN 0.480 nan 8.190 nan 0.000 0.466 231 S N 0.000 115.699 115.700 -0.001 0.000 2.498 231 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 231 S CA 0.000 58.199 58.200 -0.002 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