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 3f32_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVXXQAGL GEYLFERLTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 3 Q N 3.746 123.534 119.800 -0.019 0.000 2.234 3 Q HA -0.094 4.245 4.340 -0.002 0.000 0.206 3 Q C 1.629 177.612 176.000 -0.028 0.000 0.980 3 Q CA 2.109 57.899 55.803 -0.021 0.000 0.869 3 Q CB -0.723 28.004 28.738 -0.020 0.000 0.912 3 Q HN 0.939 nan 8.270 nan 0.000 0.436 4 I N -2.304 118.242 120.570 -0.040 0.000 3.783 4 I HA 0.210 4.379 4.170 -0.002 0.000 0.310 4 I C 1.031 177.109 176.117 -0.064 0.000 1.274 4 I CA -0.632 60.635 61.300 -0.056 0.000 1.294 4 I CB 0.087 38.043 38.000 -0.075 0.000 1.051 4 I HN -0.072 nan 8.210 nan 0.000 0.435 5 R N 2.983 123.455 120.500 -0.047 0.000 2.484 5 R HA 0.135 4.474 4.340 -0.002 0.000 0.293 5 R C -0.480 175.812 176.300 -0.013 0.000 1.023 5 R CA 0.397 56.479 56.100 -0.031 0.000 1.037 5 R CB 0.349 30.657 30.300 0.014 0.000 0.951 5 R HN 0.516 nan 8.270 nan 0.000 0.418 6 Q N 3.799 123.592 119.800 -0.011 0.000 2.280 6 Q HA 0.056 4.395 4.340 -0.002 0.000 0.259 6 Q C -0.967 175.051 176.000 0.030 0.000 0.964 6 Q CA -0.395 55.408 55.803 0.000 0.000 0.844 6 Q CB 1.138 29.860 28.738 -0.026 0.000 1.334 6 Q HN 0.939 nan 8.270 nan 0.000 0.423 7 N N 2.957 121.684 118.700 0.044 0.000 2.725 7 N HA -0.263 4.476 4.740 -0.002 0.000 0.249 7 N C -1.771 173.813 175.510 0.123 0.000 1.103 7 N CA 0.510 53.594 53.050 0.057 0.000 0.707 7 N CB -0.336 38.176 38.487 0.043 0.000 1.043 7 N HN 0.560 nan 8.380 nan 0.000 0.553 8 Y N 1.554 121.829 120.300 -0.042 0.000 2.447 8 Y HA 0.353 4.902 4.550 -0.002 0.000 0.325 8 Y C 0.126 176.001 175.900 -0.042 0.000 0.976 8 Y CA -0.554 57.518 58.100 -0.047 0.000 1.280 8 Y CB 0.548 38.969 38.460 -0.064 0.000 1.104 8 Y HN 0.186 nan 8.280 nan 0.000 0.486 9 S N 1.446 116.978 115.700 -0.280 0.000 2.603 9 S HA 0.091 4.560 4.470 -0.002 0.000 0.268 9 S C 1.317 175.727 174.600 -0.316 0.000 1.317 9 S CA 0.057 58.123 58.200 -0.224 0.000 1.012 9 S CB 1.200 64.300 63.200 -0.168 0.000 0.926 9 S HN 0.779 nan 8.310 nan 0.000 0.539 10 T N -0.573 113.871 114.554 -0.184 0.000 2.833 10 T HA -0.119 4.230 4.350 -0.002 0.000 0.269 10 T C 1.207 175.801 174.700 -0.177 0.000 1.054 10 T CA 1.444 63.447 62.100 -0.162 0.000 1.135 10 T CB -0.654 68.159 68.868 -0.091 0.000 0.869 10 T HN 0.689 nan 8.240 nan 0.000 0.466 11 E N 0.888 120.990 120.200 -0.164 0.000 2.072 11 E HA 0.008 4.357 4.350 -0.002 0.000 0.191 11 E C 2.372 178.869 176.600 -0.172 0.000 0.985 11 E CA 0.817 57.136 56.400 -0.135 0.000 0.801 11 E CB -0.553 29.086 29.700 -0.100 0.000 0.750 11 E HN 0.353 nan 8.360 nan 0.000 0.452 12 V N 0.987 120.743 119.914 -0.263 0.000 2.358 12 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 12 V C 2.352 178.243 176.094 -0.338 0.000 1.047 12 V CA 1.957 64.079 62.300 -0.298 0.000 1.035 12 V CB -0.404 31.178 31.823 -0.400 0.000 0.658 12 V HN 0.321 nan 8.190 nan 0.000 0.452 13 E N 0.486 120.380 120.200 -0.511 0.000 2.070 13 E HA -0.287 4.062 4.350 -0.002 0.000 0.197 13 E C 2.192 178.715 176.600 -0.128 0.000 1.004 13 E CA 1.764 57.992 56.400 -0.286 0.000 0.805 13 E CB -0.245 29.324 29.700 -0.218 0.000 0.744 13 E HN 0.558 nan 8.360 nan 0.000 0.451 14 A N 1.019 123.763 122.820 -0.128 0.000 1.898 14 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 14 A C 2.389 179.934 177.584 -0.066 0.000 1.181 14 A CA 1.774 53.762 52.037 -0.082 0.000 0.620 14 A CB -0.722 18.235 19.000 -0.071 0.000 0.819 14 A HN 0.435 nan 8.150 nan 0.000 0.442 15 A N -0.656 122.121 122.820 -0.072 0.000 1.969 15 A HA 0.048 4.367 4.320 -0.002 0.000 0.218 15 A C 2.192 179.756 177.584 -0.033 0.000 1.169 15 A CA 1.641 53.651 52.037 -0.045 0.000 0.635 15 A CB -0.761 18.212 19.000 -0.046 0.000 0.810 15 A HN 0.351 nan 8.150 nan 0.000 0.445 16 V N 0.935 120.822 119.914 -0.044 0.000 2.358 16 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 16 V C 2.259 178.331 176.094 -0.037 0.000 1.047 16 V CA 2.028 64.309 62.300 -0.031 0.000 1.035 16 V CB -0.884 30.939 31.823 0.000 0.000 0.658 16 V HN 0.547 nan 8.190 nan 0.000 0.452 17 N N 0.272 118.938 118.700 -0.057 0.000 2.166 17 N HA -0.138 4.601 4.740 -0.002 0.000 0.186 17 N C 1.968 177.458 175.510 -0.033 0.000 1.019 17 N CA 1.283 54.282 53.050 -0.085 0.000 0.856 17 N CB -0.319 38.097 38.487 -0.118 0.000 0.993 17 N HN 0.477 nan 8.380 nan 0.000 0.426 18 R N 0.160 120.654 120.500 -0.011 0.000 2.092 18 R HA -0.046 4.293 4.340 -0.002 0.000 0.231 18 R C 2.006 178.344 176.300 0.063 0.000 1.119 18 R CA 0.631 56.745 56.100 0.023 0.000 0.970 18 R CB -0.408 29.901 30.300 0.016 0.000 0.864 18 R HN 0.126 nan 8.270 nan 0.000 0.440 19 L N 0.733 121.992 121.223 0.061 0.000 2.093 19 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 19 L C 2.085 179.072 176.870 0.196 0.000 1.085 19 L CA 1.342 56.258 54.840 0.127 0.000 0.755 19 L CB -0.220 41.874 42.059 0.058 0.000 0.904 19 L HN -0.111 nan 8.230 nan 0.000 0.435 20 V N 0.298 120.277 119.914 0.107 0.000 2.282 20 V HA -0.365 3.754 4.120 -0.002 0.000 0.249 20 V C 2.527 178.750 176.094 0.216 0.000 1.057 20 V CA 2.192 64.582 62.300 0.151 0.000 1.032 20 V CB -0.943 30.929 31.823 0.080 0.000 0.645 20 V HN 0.651 nan 8.190 nan 0.000 0.447 21 N N 0.139 118.937 118.700 0.163 0.000 2.120 21 N HA -0.151 4.588 4.740 -0.002 0.000 0.188 21 N C 1.872 177.482 175.510 0.166 0.000 1.024 21 N CA 1.635 54.783 53.050 0.163 0.000 0.852 21 N CB -0.087 38.470 38.487 0.117 0.000 1.003 21 N HN 0.455 nan 8.380 nan 0.000 0.424 22 L N -0.395 120.928 121.223 0.166 0.000 2.046 22 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 22 L C 2.194 179.134 176.870 0.116 0.000 1.077 22 L CA 1.139 56.055 54.840 0.126 0.000 0.747 22 L CB -0.674 41.453 42.059 0.112 0.000 0.896 22 L HN 0.192 nan 8.230 nan 0.000 0.432 23 Y N -0.086 120.282 120.300 0.115 0.000 2.242 23 Y HA -0.191 4.358 4.550 -0.002 0.000 0.291 23 Y C 2.446 178.434 175.900 0.145 0.000 1.137 23 Y CA 1.083 59.270 58.100 0.146 0.000 1.181 23 Y CB -0.076 38.493 38.460 0.181 0.000 0.989 23 Y HN 0.048 nan 8.280 nan 0.000 0.527 24 L N -0.727 120.662 121.223 0.277 0.000 2.056 24 L HA -0.221 4.118 4.340 -0.002 0.000 0.207 24 L C 2.457 179.429 176.870 0.170 0.000 1.078 24 L CA 1.226 56.185 54.840 0.199 0.000 0.749 24 L CB -0.459 41.700 42.059 0.166 0.000 0.901 24 L HN 0.129 nan 8.230 nan 0.000 0.433 25 R N -0.083 120.510 120.500 0.156 0.000 2.083 25 R HA -0.178 4.161 4.340 -0.002 0.000 0.237 25 R C 2.445 178.802 176.300 0.096 0.000 1.137 25 R CA 1.501 57.694 56.100 0.155 0.000 0.951 25 R CB -0.490 29.873 30.300 0.105 0.000 0.851 25 R HN 0.371 nan 8.270 nan 0.000 0.434 26 A N 0.108 122.938 122.820 0.017 0.000 1.877 26 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 26 A C 2.167 179.744 177.584 -0.013 0.000 1.186 26 A CA 1.916 53.887 52.037 -0.110 0.000 0.620 26 A CB -0.767 18.146 19.000 -0.145 0.000 0.822 26 A HN 0.343 nan 8.150 nan 0.000 0.443 27 S N -1.925 113.872 115.700 0.161 0.000 2.374 27 S HA -0.215 4.254 4.470 -0.002 0.000 0.227 27 S C 1.959 176.720 174.600 0.269 0.000 1.037 27 S CA 1.767 60.117 58.200 0.250 0.000 1.024 27 S CB -0.538 62.794 63.200 0.220 0.000 0.861 27 S HN 0.602 nan 8.310 nan 0.000 0.456 28 Y N 2.352 122.697 120.300 0.074 0.000 2.181 28 Y HA -0.054 4.495 4.550 -0.002 0.000 0.288 28 Y C 2.711 178.638 175.900 0.044 0.000 1.146 28 Y CA 1.777 59.922 58.100 0.074 0.000 1.164 28 Y CB -1.262 37.236 38.460 0.063 0.000 0.982 28 Y HN 0.279 nan 8.280 nan 0.000 0.515 29 T N -0.145 114.421 114.554 0.020 0.000 2.720 29 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 29 T C 1.614 176.131 174.700 -0.305 0.000 1.037 29 T CA 1.912 63.888 62.100 -0.207 0.000 1.144 29 T CB -0.553 68.105 68.868 -0.350 0.000 0.864 29 T HN 0.301 nan 8.240 nan 0.000 0.444 30 Y N 0.654 120.900 120.300 -0.090 0.000 2.314 30 Y HA 0.110 4.659 4.550 -0.001 0.000 0.293 30 Y C 2.060 177.970 175.900 0.016 0.000 1.129 30 Y CA -0.297 57.743 58.100 -0.100 0.000 1.201 30 Y CB -0.792 37.680 38.460 0.019 0.000 0.999 30 Y HN 0.112 nan 8.280 nan 0.000 0.541 31 L N -0.813 120.575 121.223 0.276 0.000 2.012 31 L HA -0.206 4.132 4.340 -0.002 0.000 0.210 31 L C 2.625 179.710 176.870 0.358 0.000 1.073 31 L CA 2.140 57.190 54.840 0.350 0.000 0.748 31 L CB -1.110 41.195 42.059 0.411 0.000 0.891 31 L HN 0.177 nan 8.230 nan 0.000 0.431 32 S N -0.909 114.919 115.700 0.213 0.000 2.356 32 S HA -0.196 4.273 4.470 -0.002 0.000 0.223 32 S C 2.087 176.790 174.600 0.173 0.000 1.032 32 S CA 1.731 60.076 58.200 0.240 0.000 1.005 32 S CB -0.492 62.857 63.200 0.248 0.000 0.867 32 S HN 0.466 nan 8.310 nan 0.000 0.449 33 L N 0.892 121.939 121.223 -0.295 0.000 2.013 33 L HA -0.084 4.255 4.340 -0.002 0.000 0.212 33 L C 2.836 179.809 176.870 0.172 0.000 1.073 33 L CA 1.484 56.010 54.840 -0.524 0.000 0.753 33 L CB -1.115 40.281 42.059 -1.105 0.000 0.890 33 L HN 0.519 nan 8.230 nan 0.000 0.432 34 G N -0.673 108.266 108.800 0.232 0.000 2.446 34 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 34 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 34 G C 1.339 176.314 174.900 0.125 0.000 1.168 34 G CA 0.714 45.960 45.100 0.243 0.000 0.771 34 G HN 0.239 nan 8.290 nan 0.000 0.551 35 F N -0.701 119.401 119.950 0.253 0.000 2.407 35 F HA 0.102 4.628 4.527 -0.002 0.000 0.299 35 F C 2.223 178.145 175.800 0.204 0.000 1.097 35 F CA 0.518 58.642 58.000 0.207 0.000 1.422 35 F CB -0.337 38.766 39.000 0.171 0.000 1.067 35 F HN 0.244 nan 8.300 nan 0.000 0.539 36 Y N -0.443 120.007 120.300 0.251 0.000 2.181 36 Y HA -0.242 4.307 4.550 -0.002 0.000 0.288 36 Y C 1.788 177.660 175.900 -0.045 0.000 1.146 36 Y CA 1.503 59.659 58.100 0.095 0.000 1.164 36 Y CB -0.814 37.714 38.460 0.114 0.000 0.982 36 Y HN -0.001 nan 8.280 nan 0.000 0.515 37 F N 0.202 120.209 119.950 0.095 0.000 2.604 37 F HA -0.019 4.507 4.527 -0.002 0.000 0.298 37 F C 1.880 177.644 175.800 -0.061 0.000 1.131 37 F CA 1.412 59.396 58.000 -0.028 0.000 1.457 37 F CB -0.368 38.724 39.000 0.153 0.000 1.095 37 F HN 0.148 nan 8.300 nan 0.000 0.574 38 D N -0.108 120.349 120.400 0.095 0.000 2.355 38 D HA -0.024 4.615 4.640 -0.002 0.000 0.218 38 D C 0.736 177.064 176.300 0.046 0.000 1.004 38 D CA 0.123 54.160 54.000 0.062 0.000 0.880 38 D CB 0.130 40.972 40.800 0.070 0.000 0.911 38 D HN 0.030 nan 8.370 nan 0.000 0.528 39 R N 0.942 121.426 120.500 -0.027 0.000 2.623 39 R HA 0.013 4.352 4.340 -0.002 0.000 0.271 39 R C 1.423 177.697 176.300 -0.044 0.000 1.043 39 R CA 0.621 56.693 56.100 -0.047 0.000 1.083 39 R CB 0.466 30.677 30.300 -0.149 0.000 0.974 39 R HN 0.331 nan 8.270 nan 0.000 0.436 40 D N 2.016 122.409 120.400 -0.012 0.000 2.264 40 D HA -0.174 4.465 4.640 -0.002 0.000 0.208 40 D C 0.307 176.595 176.300 -0.019 0.000 0.966 40 D CA 1.082 55.080 54.000 -0.004 0.000 0.864 40 D CB 0.046 40.852 40.800 0.009 0.000 0.933 40 D HN 0.606 nan 8.370 nan 0.000 0.499 41 D N 0.313 120.688 120.400 -0.042 0.000 2.325 41 D HA 0.014 4.653 4.640 -0.002 0.000 0.225 41 D C 1.506 177.760 176.300 -0.076 0.000 1.096 41 D CA -0.191 53.783 54.000 -0.043 0.000 0.844 41 D CB 0.665 41.447 40.800 -0.031 0.000 0.925 41 D HN 0.257 nan 8.370 nan 0.000 0.513 42 V N -0.028 119.816 119.914 -0.117 0.000 3.278 42 V HA 0.430 4.549 4.120 -0.002 0.000 0.215 42 V C 0.906 176.993 176.094 -0.013 0.000 1.287 42 V CA 0.293 62.503 62.300 -0.150 0.000 1.302 42 V CB -0.519 31.001 31.823 -0.505 0.000 1.228 42 V HN 0.307 nan 8.190 nan 0.000 0.523 43 A N 0.887 123.703 122.820 -0.007 0.000 2.648 43 A HA -0.184 4.135 4.320 -0.002 0.000 0.297 43 A C -0.196 177.435 177.584 0.079 0.000 1.467 43 A CA 0.804 52.863 52.037 0.037 0.000 0.731 43 A CB -2.067 16.952 19.000 0.032 0.000 1.085 43 A HN 0.481 nan 8.150 nan 0.000 0.437 44 L N 0.004 121.301 121.223 0.122 0.000 2.408 44 L HA 0.320 4.659 4.340 -0.002 0.000 0.257 44 L C 1.315 178.171 176.870 -0.024 0.000 1.053 44 L CA 0.061 54.952 54.840 0.084 0.000 0.922 44 L CB 1.153 43.316 42.059 0.172 0.000 1.261 44 L HN 0.673 nan 8.230 nan 0.000 0.458 45 E N 2.121 122.249 120.200 -0.120 0.000 2.110 45 E HA -0.169 4.179 4.350 -0.002 0.000 0.193 45 E C 1.915 178.217 176.600 -0.497 0.000 0.988 45 E CA 1.517 57.732 56.400 -0.309 0.000 0.804 45 E CB 0.242 29.759 29.700 -0.305 0.000 0.745 45 E HN 0.820 nan 8.360 nan 0.000 0.458 46 G N 0.272 108.870 108.800 -0.337 0.000 2.432 46 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.219 46 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.219 46 G C 1.592 176.342 174.900 -0.250 0.000 1.135 46 G CA 0.960 45.889 45.100 -0.286 0.000 0.767 46 G HN 0.234 nan 8.290 nan 0.000 0.550 47 V N 0.267 120.016 119.914 -0.274 0.000 2.379 47 V HA -0.165 3.954 4.120 -0.002 0.000 0.245 47 V C 2.937 178.958 176.094 -0.122 0.000 1.044 47 V CA 1.425 63.508 62.300 -0.361 0.000 1.036 47 V CB -0.670 30.733 31.823 -0.700 0.000 0.664 47 V HN 0.592 nan 8.190 nan 0.000 0.453 48 C N 0.463 119.757 119.300 -0.009 0.000 2.398 48 C HA -0.262 4.197 4.460 -0.002 0.000 0.276 48 C C 2.665 177.716 174.990 0.101 0.000 1.222 48 C CA 1.853 60.939 59.018 0.113 0.000 1.746 48 C CB -1.272 26.474 27.740 0.011 0.000 2.039 48 C HN 0.703 nan 8.230 nan 0.000 0.470 49 H N -1.865 117.190 119.070 -0.024 0.000 2.389 49 H HA -0.109 4.446 4.556 -0.002 0.000 0.299 49 H C 2.117 177.409 175.328 -0.059 0.000 1.081 49 H CA 1.733 57.751 56.048 -0.050 0.000 1.345 49 H CB -0.347 29.379 29.762 -0.059 0.000 1.393 49 H HN 0.608 nan 8.280 nan 0.000 0.520 50 F N 0.922 120.785 119.950 -0.146 0.000 2.095 50 F HA -0.255 4.270 4.527 -0.002 0.000 0.298 50 F C 1.596 177.189 175.800 -0.345 0.000 1.104 50 F CA 1.390 59.191 58.000 -0.331 0.000 1.232 50 F CB -0.383 38.268 39.000 -0.581 0.000 0.987 50 F HN -0.018 nan 8.300 nan 0.000 0.475 51 F N 0.426 120.344 119.950 -0.053 0.000 2.293 51 F HA 0.053 4.580 4.527 -0.002 0.000 0.297 51 F C 2.453 178.157 175.800 -0.160 0.000 1.089 51 F CA 0.925 58.813 58.000 -0.186 0.000 1.377 51 F CB -0.825 38.216 39.000 0.068 0.000 1.051 51 F HN -0.160 nan 8.300 nan 0.000 0.511 52 R N 0.189 120.739 120.500 0.082 0.000 2.092 52 R HA -0.115 4.224 4.340 -0.002 0.000 0.231 52 R C 2.004 178.284 176.300 -0.035 0.000 1.119 52 R CA 1.104 57.226 56.100 0.037 0.000 0.970 52 R CB -0.375 29.927 30.300 0.004 0.000 0.864 52 R HN 0.219 nan 8.270 nan 0.000 0.440 53 E N 1.040 121.171 120.200 -0.115 0.000 2.077 53 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 53 E C 2.138 178.607 176.600 -0.219 0.000 0.989 53 E CA 1.002 57.305 56.400 -0.162 0.000 0.800 53 E CB -0.187 29.395 29.700 -0.196 0.000 0.746 53 E HN 0.337 nan 8.360 nan 0.000 0.452 54 L N 0.352 121.340 121.223 -0.393 0.000 2.093 54 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 54 L C 2.507 179.249 176.870 -0.212 0.000 1.085 54 L CA 0.929 55.455 54.840 -0.523 0.000 0.755 54 L CB -0.494 40.845 42.059 -1.200 0.000 0.904 54 L HN 0.056 nan 8.230 nan 0.000 0.435 55 A N 0.078 122.882 122.820 -0.026 0.000 1.908 55 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 55 A C 2.281 179.940 177.584 0.124 0.000 1.181 55 A CA 2.062 54.210 52.037 0.184 0.000 0.627 55 A CB -0.527 18.603 19.000 0.217 0.000 0.818 55 A HN 0.517 nan 8.150 nan 0.000 0.445 56 E N -0.492 119.740 120.200 0.053 0.000 2.047 56 E HA -0.252 4.097 4.350 -0.002 0.000 0.191 56 E C 1.927 178.554 176.600 0.044 0.000 0.987 56 E CA 1.426 57.852 56.400 0.044 0.000 0.799 56 E CB -0.168 29.536 29.700 0.007 0.000 0.752 56 E HN 0.598 nan 8.360 nan 0.000 0.449 57 E N 0.372 120.576 120.200 0.007 0.000 2.085 57 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 57 E C 1.955 178.629 176.600 0.125 0.000 0.994 57 E CA 1.452 57.863 56.400 0.020 0.000 0.801 57 E CB 0.158 29.833 29.700 -0.040 0.000 0.743 57 E HN 0.071 nan 8.360 nan 0.000 0.453 58 K N -0.076 120.435 120.400 0.185 0.000 2.103 58 K HA -0.085 4.233 4.320 -0.002 0.000 0.204 58 K C 2.182 178.988 176.600 0.343 0.000 1.052 58 K CA 0.907 57.398 56.287 0.341 0.000 0.945 58 K CB -0.334 32.346 32.500 0.300 0.000 0.722 58 K HN 0.112 nan 8.250 nan 0.000 0.443 59 R N 1.605 122.238 120.500 0.222 0.000 2.081 59 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 59 R C 1.856 178.247 176.300 0.152 0.000 1.131 59 R CA 1.611 57.818 56.100 0.179 0.000 0.960 59 R CB 0.009 30.383 30.300 0.124 0.000 0.856 59 R HN 0.234 nan 8.270 nan 0.000 0.436 60 E N -1.029 119.240 120.200 0.115 0.000 2.110 60 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 60 E C 1.840 178.482 176.600 0.070 0.000 0.988 60 E CA 1.116 57.556 56.400 0.067 0.000 0.804 60 E CB -0.176 29.537 29.700 0.020 0.000 0.745 60 E HN 0.590 nan 8.360 nan 0.000 0.458 61 G N 1.018 109.889 108.800 0.118 0.000 2.418 61 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.217 61 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.217 61 G C 1.677 176.643 174.900 0.111 0.000 1.158 61 G CA 0.819 45.974 45.100 0.091 0.000 0.771 61 G HN 0.355 nan 8.290 nan 0.000 0.545 62 A N 1.060 123.975 122.820 0.159 0.000 1.883 62 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 62 A C 2.164 179.839 177.584 0.152 0.000 1.186 62 A CA 2.077 54.211 52.037 0.161 0.000 0.624 62 A CB -0.482 18.666 19.000 0.247 0.000 0.822 62 A HN 0.465 nan 8.150 nan 0.000 0.444 63 E N -1.003 119.281 120.200 0.140 0.000 2.110 63 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 63 E C 2.279 178.950 176.600 0.118 0.000 0.988 63 E CA 1.123 57.594 56.400 0.119 0.000 0.804 63 E CB -0.161 29.591 29.700 0.086 0.000 0.745 63 E HN 0.615 nan 8.360 nan 0.000 0.458 64 R N 0.810 121.395 120.500 0.141 0.000 2.081 64 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 64 R C 2.256 178.755 176.300 0.330 0.000 1.131 64 R CA 0.963 57.186 56.100 0.205 0.000 0.960 64 R CB -0.153 30.238 30.300 0.153 0.000 0.856 64 R HN 0.156 nan 8.270 nan 0.000 0.436 65 L N 0.527 121.936 121.223 0.310 0.000 2.046 65 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 65 L C 2.367 179.257 176.870 0.032 0.000 1.077 65 L CA 1.189 56.123 54.840 0.156 0.000 0.747 65 L CB -0.295 41.779 42.059 0.025 0.000 0.896 65 L HN 0.269 nan 8.230 nan 0.000 0.432 66 L N -0.429 120.834 121.223 0.066 0.000 2.093 66 L HA -0.211 4.127 4.340 -0.002 0.000 0.208 66 L C 2.682 179.558 176.870 0.010 0.000 1.085 66 L CA 1.155 56.019 54.840 0.040 0.000 0.755 66 L CB -0.459 41.675 42.059 0.124 0.000 0.904 66 L HN 0.243 nan 8.230 nan 0.000 0.435 67 K N 0.094 120.511 120.400 0.028 0.000 2.057 67 K HA -0.235 4.084 4.320 -0.002 0.000 0.207 67 K C 2.286 178.846 176.600 -0.068 0.000 1.049 67 K CA 1.381 57.669 56.287 0.001 0.000 0.931 67 K CB -0.066 32.454 32.500 0.033 0.000 0.714 67 K HN 0.146 nan 8.250 nan 0.000 0.440 68 M N 1.254 120.779 119.600 -0.126 0.000 2.086 68 M HA -0.209 4.270 4.480 -0.002 0.000 0.261 68 M C 2.155 178.273 176.300 -0.304 0.000 1.067 68 M CA 1.822 56.931 55.300 -0.317 0.000 1.116 68 M CB -0.505 31.607 32.600 -0.813 0.000 1.348 68 M HN 0.214 nan 8.290 nan 0.000 0.407 69 Q N 0.905 120.579 119.800 -0.211 0.000 2.062 69 Q HA -0.218 4.121 4.340 -0.002 0.000 0.209 69 Q C 1.529 177.414 176.000 -0.192 0.000 0.996 69 Q CA 2.915 58.622 55.803 -0.159 0.000 0.859 69 Q CB -0.499 28.197 28.738 -0.070 0.000 0.920 69 Q HN 0.720 nan 8.270 nan 0.000 0.415 70 N N -1.093 117.528 118.700 -0.132 0.000 2.166 70 N HA -0.174 4.565 4.740 -0.002 0.000 0.186 70 N C 1.834 177.250 175.510 -0.158 0.000 1.019 70 N CA 1.024 54.006 53.050 -0.113 0.000 0.856 70 N CB -0.065 38.386 38.487 -0.060 0.000 0.993 70 N HN 0.367 nan 8.380 nan 0.000 0.426 71 Q N 0.233 119.924 119.800 -0.182 0.000 2.181 71 Q HA -0.044 4.295 4.340 -0.002 0.000 0.205 71 Q C 1.424 177.249 176.000 -0.293 0.000 0.980 71 Q CA 0.950 56.634 55.803 -0.197 0.000 0.862 71 Q CB 0.172 28.805 28.738 -0.175 0.000 0.905 71 Q HN 0.235 nan 8.270 nan 0.000 0.429 72 R N -0.975 119.260 120.500 -0.442 0.000 2.297 72 R HA 0.068 4.406 4.340 -0.002 0.000 0.197 72 R C 1.159 177.188 176.300 -0.452 0.000 0.943 72 R CA 0.840 56.558 56.100 -0.637 0.000 1.038 72 R CB 0.314 29.794 30.300 -1.365 0.000 0.957 72 R HN 0.442 nan 8.270 nan 0.000 0.484 73 G N 0.054 108.686 108.800 -0.280 0.000 2.141 73 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.242 73 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.242 73 G C 0.507 175.379 174.900 -0.047 0.000 0.982 73 G CA 0.096 45.117 45.100 -0.133 0.000 0.662 73 G HN 0.604 nan 8.290 nan 0.000 0.527 74 G N -0.926 107.848 108.800 -0.043 0.000 2.580 74 G HA2 0.591 4.550 3.960 -0.002 0.000 0.278 74 G HA3 0.591 4.550 3.960 -0.002 0.000 0.278 74 G C -0.186 174.728 174.900 0.023 0.000 1.212 74 G CA -0.641 44.536 45.100 0.128 0.000 0.939 74 G HN 0.295 nan 8.290 nan 0.000 0.513 75 R N -0.160 120.349 120.500 0.015 0.000 2.409 75 R HA 0.498 4.837 4.340 -0.002 0.000 0.313 75 R C 0.048 176.302 176.300 -0.077 0.000 0.953 75 R CA -0.785 55.299 56.100 -0.026 0.000 0.849 75 R CB 1.250 31.539 30.300 -0.018 0.000 1.171 75 R HN 0.657 nan 8.270 nan 0.000 0.458 76 A N 4.766 127.514 122.820 -0.120 0.000 2.520 76 A HA 0.324 4.643 4.320 -0.002 0.000 0.245 76 A C -0.135 177.234 177.584 -0.358 0.000 1.072 76 A CA 0.216 52.077 52.037 -0.293 0.000 0.761 76 A CB 0.137 18.955 19.000 -0.304 0.000 1.004 76 A HN 0.626 nan 8.150 nan 0.000 0.499 77 L N 2.639 123.589 121.223 -0.454 0.000 2.409 77 L HA 0.511 4.850 4.340 -0.002 0.000 0.272 77 L C -1.206 175.410 176.870 -0.425 0.000 0.980 77 L CA -0.361 54.292 54.840 -0.311 0.000 0.826 77 L CB 1.729 43.708 42.059 -0.134 0.000 1.268 77 L HN 0.673 nan 8.230 nan 0.000 0.407 78 F N 1.622 121.583 119.950 0.017 0.000 2.422 78 F HA 0.533 5.058 4.527 -0.002 0.000 0.333 78 F C 0.462 176.273 175.800 0.019 0.000 1.095 78 F CA -0.485 57.527 58.000 0.020 0.000 1.038 78 F CB 1.464 40.474 39.000 0.016 0.000 1.156 78 F HN 0.366 nan 8.300 nan 0.000 0.483 79 Q N 0.836 120.761 119.800 0.207 0.000 2.445 79 Q HA 0.295 4.634 4.340 -0.002 0.000 0.281 79 Q C -1.043 175.028 176.000 0.120 0.000 1.101 79 Q CA -0.986 54.893 55.803 0.126 0.000 0.833 79 Q CB 1.468 30.256 28.738 0.083 0.000 1.416 79 Q HN 0.512 nan 8.270 nan 0.000 0.451 80 D N 1.002 121.452 120.400 0.084 0.000 2.478 80 D HA 0.055 4.694 4.640 -0.002 0.000 0.234 80 D C -0.155 176.195 176.300 0.084 0.000 1.154 80 D CA 0.554 54.597 54.000 0.071 0.000 0.874 80 D CB 0.572 41.408 40.800 0.060 0.000 1.198 80 D HN 0.220 nan 8.370 nan 0.000 0.455 81 L N 2.760 124.030 121.223 0.078 0.000 2.262 81 L HA 0.114 4.453 4.340 -0.002 0.000 0.288 81 L C 0.425 177.393 176.870 0.165 0.000 1.035 81 L CA -0.924 53.981 54.840 0.108 0.000 0.820 81 L CB 0.890 42.980 42.059 0.051 0.000 1.204 81 L HN 0.048 nan 8.230 nan 0.000 0.424 82 Q N 3.534 123.425 119.800 0.152 0.000 2.364 82 Q HA 0.070 4.409 4.340 -0.002 0.000 0.267 82 Q C -0.033 176.084 176.000 0.195 0.000 0.999 82 Q CA -0.037 55.850 55.803 0.140 0.000 0.886 82 Q CB 0.675 29.465 28.738 0.086 0.000 1.243 82 Q HN 0.502 nan 8.270 nan 0.000 0.415 83 K N 1.740 122.219 120.400 0.133 0.000 2.336 83 K HA 0.284 4.603 4.320 -0.002 0.000 0.262 83 K C -2.242 174.312 176.600 -0.075 0.000 0.992 83 K CA -1.295 54.988 56.287 -0.006 0.000 0.927 83 K CB -0.399 32.081 32.500 -0.033 0.000 0.956 83 K HN 0.172 nan 8.250 nan 0.000 0.495 84 P HA -0.069 nan 4.420 nan 0.000 0.269 84 P C 0.278 177.556 177.300 -0.036 0.000 1.217 84 P CA -0.219 62.860 63.100 -0.035 0.000 0.783 84 P CB 0.735 32.483 31.700 0.080 0.000 0.898 85 S N -0.409 115.299 115.700 0.012 0.000 2.481 85 S HA -0.076 4.393 4.470 -0.002 0.000 0.231 85 S C 0.482 174.914 174.600 -0.281 0.000 0.996 85 S CA 0.672 58.820 58.200 -0.088 0.000 0.942 85 S CB -0.408 62.778 63.200 -0.024 0.000 0.768 85 S HN 0.521 nan 8.310 nan 0.000 0.520 86 Q N -0.367 119.096 119.800 -0.561 0.000 2.421 86 Q HA 0.404 4.742 4.340 -0.002 0.000 0.280 86 Q C -0.777 174.700 176.000 -0.872 0.000 1.085 86 Q CA -0.749 54.493 55.803 -0.933 0.000 0.807 86 Q CB 1.949 29.689 28.738 -1.663 0.000 1.405 86 Q HN 0.034 nan 8.270 nan 0.000 0.419 87 D N 0.561 120.572 120.400 -0.649 0.000 2.301 87 D HA 0.046 4.685 4.640 -0.002 0.000 0.206 87 D C -0.413 175.573 176.300 -0.523 0.000 0.979 87 D CA 1.006 54.748 54.000 -0.429 0.000 0.874 87 D CB 0.802 41.457 40.800 -0.241 0.000 0.968 87 D HN 0.409 nan 8.370 nan 0.000 0.510 88 E N -0.908 118.840 120.200 -0.754 0.000 2.266 88 E HA 0.260 4.609 4.350 -0.002 0.000 0.268 88 E C -0.482 175.438 176.600 -1.133 0.000 0.879 88 E CA -0.593 55.344 56.400 -0.771 0.000 0.762 88 E CB 1.855 31.363 29.700 -0.319 0.000 1.199 88 E HN 0.021 nan 8.360 nan 0.000 0.422 89 W N 1.524 121.992 121.300 -1.385 0.000 3.005 89 W HA 0.300 4.959 4.660 -0.001 0.000 0.374 89 W C 1.099 177.345 176.519 -0.455 0.000 1.076 89 W CA 0.308 57.158 57.345 -0.825 0.000 1.794 89 W CB 0.906 29.926 29.460 -0.733 0.000 1.113 89 W HN 0.984 nan 8.180 nan 0.000 0.584 90 G N 1.194 109.862 108.800 -0.221 0.000 2.556 90 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.283 90 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.283 90 G C 0.450 175.521 174.900 0.286 0.000 1.177 90 G CA 0.630 45.784 45.100 0.090 0.000 0.978 90 G HN 0.274 nan 8.290 nan 0.000 0.554 91 T N -2.894 111.822 114.554 0.270 0.000 2.824 91 T HA 0.580 4.929 4.350 -0.002 0.000 0.277 91 T C 1.588 176.578 174.700 0.484 0.000 0.975 91 T CA 0.961 63.262 62.100 0.335 0.000 0.966 91 T CB 1.144 70.132 68.868 0.200 0.000 1.054 91 T HN 0.953 nan 8.240 nan 0.000 0.533 92 T N 0.888 115.709 114.554 0.445 0.000 2.759 92 T HA -0.102 4.247 4.350 -0.002 0.000 0.269 92 T C 1.819 176.626 174.700 0.178 0.000 1.042 92 T CA 1.256 63.532 62.100 0.293 0.000 1.140 92 T CB -0.473 68.442 68.868 0.078 0.000 0.864 92 T HN 0.457 nan 8.240 nan 0.000 0.455 93 L N 1.908 123.193 121.223 0.103 0.000 1.989 93 L HA -0.126 4.213 4.340 -0.002 0.000 0.211 93 L C 1.901 178.845 176.870 0.123 0.000 1.071 93 L CA 1.924 56.795 54.840 0.052 0.000 0.749 93 L CB -0.887 41.187 42.059 0.025 0.000 0.890 93 L HN 0.111 nan 8.230 nan 0.000 0.431 94 D N -0.233 120.269 120.400 0.169 0.000 2.123 94 D HA -0.174 4.465 4.640 -0.002 0.000 0.196 94 D C 2.150 178.589 176.300 0.232 0.000 0.992 94 D CA 1.608 55.712 54.000 0.174 0.000 0.833 94 D CB -0.191 40.709 40.800 0.167 0.000 0.954 94 D HN 0.518 nan 8.370 nan 0.000 0.455 95 A N 0.639 123.657 122.820 0.330 0.000 1.898 95 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 95 A C 2.158 179.945 177.584 0.338 0.000 1.181 95 A CA 1.573 53.815 52.037 0.341 0.000 0.620 95 A CB -0.474 18.878 19.000 0.585 0.000 0.819 95 A HN 0.141 nan 8.150 nan 0.000 0.442 96 M N -0.122 119.688 119.600 0.351 0.000 2.229 96 M HA -0.052 4.427 4.480 -0.002 0.000 0.264 96 M C 1.773 178.208 176.300 0.224 0.000 1.063 96 M CA 1.656 57.149 55.300 0.321 0.000 1.114 96 M CB -0.373 32.316 32.600 0.149 0.000 1.387 96 M HN 0.373 nan 8.290 nan 0.000 0.420 97 K N -0.604 119.893 120.400 0.162 0.000 2.057 97 K HA -0.057 4.262 4.320 -0.002 0.000 0.207 97 K C 1.979 178.659 176.600 0.132 0.000 1.049 97 K CA 1.413 57.775 56.287 0.124 0.000 0.931 97 K CB -0.411 32.147 32.500 0.096 0.000 0.714 97 K HN 0.420 nan 8.250 nan 0.000 0.440 98 A N 1.424 124.335 122.820 0.151 0.000 1.930 98 A HA -0.091 4.227 4.320 -0.002 0.000 0.217 98 A C 2.354 179.995 177.584 0.096 0.000 1.175 98 A CA 1.746 53.861 52.037 0.130 0.000 0.627 98 A CB -0.651 18.464 19.000 0.191 0.000 0.815 98 A HN 0.328 nan 8.150 nan 0.000 0.443 99 A N -0.032 122.889 122.820 0.167 0.000 1.902 99 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 99 A C 2.102 179.824 177.584 0.231 0.000 1.181 99 A CA 1.515 53.719 52.037 0.279 0.000 0.623 99 A CB -0.569 18.811 19.000 0.634 0.000 0.818 99 A HN 0.496 nan 8.150 nan 0.000 0.443 100 I N -0.537 120.149 120.570 0.194 0.000 2.315 100 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 100 I C 2.319 178.493 176.117 0.095 0.000 1.117 100 I CA 0.829 62.212 61.300 0.139 0.000 1.404 100 I CB -0.281 37.786 38.000 0.112 0.000 1.071 100 I HN 0.145 nan 8.210 nan 0.000 0.419 101 V N 0.926 120.890 119.914 0.083 0.000 2.287 101 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 101 V C 2.443 178.560 176.094 0.039 0.000 1.053 101 V CA 1.960 64.294 62.300 0.056 0.000 1.027 101 V CB -0.603 31.252 31.823 0.053 0.000 0.646 101 V HN 0.380 nan 8.190 nan 0.000 0.447 102 L N 0.185 121.425 121.223 0.027 0.000 2.017 102 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 102 L C 2.475 179.348 176.870 0.005 0.000 1.073 102 L CA 1.981 56.809 54.840 -0.019 0.000 0.745 102 L CB -0.905 41.084 42.059 -0.115 0.000 0.894 102 L HN 0.281 nan 8.230 nan 0.000 0.432 103 E N 0.164 120.403 120.200 0.065 0.000 2.110 103 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 103 E C 2.191 178.821 176.600 0.050 0.000 0.988 103 E CA 1.213 57.656 56.400 0.071 0.000 0.804 103 E CB -0.214 29.555 29.700 0.114 0.000 0.745 103 E HN 0.586 nan 8.360 nan 0.000 0.458 104 K N 0.425 120.855 120.400 0.050 0.000 2.097 104 K HA -0.014 4.305 4.320 -0.002 0.000 0.205 104 K C 2.359 178.980 176.600 0.034 0.000 1.050 104 K CA 1.035 57.347 56.287 0.043 0.000 0.938 104 K CB -0.037 32.487 32.500 0.040 0.000 0.718 104 K HN -0.079 nan 8.250 nan 0.000 0.442 105 S N 1.389 117.103 115.700 0.023 0.000 2.368 105 S HA -0.049 4.420 4.470 -0.002 0.000 0.224 105 S C 1.888 176.498 174.600 0.016 0.000 1.029 105 S CA 0.921 59.131 58.200 0.017 0.000 0.988 105 S CB -0.140 63.064 63.200 0.005 0.000 0.838 105 S HN 0.191 nan 8.310 nan 0.000 0.462 106 L N 1.659 122.879 121.223 -0.005 0.000 2.056 106 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 106 L C 2.478 179.393 176.870 0.075 0.000 1.078 106 L CA 1.158 55.990 54.840 -0.013 0.000 0.749 106 L CB -0.645 41.329 42.059 -0.142 0.000 0.901 106 L HN 0.438 nan 8.230 nan 0.000 0.433 107 N N -0.275 118.469 118.700 0.074 0.000 2.120 107 N HA -0.277 4.462 4.740 -0.002 0.000 0.188 107 N C 1.979 177.534 175.510 0.076 0.000 1.024 107 N CA 1.219 54.324 53.050 0.091 0.000 0.852 107 N CB 0.143 38.672 38.487 0.071 0.000 1.003 107 N HN 0.215 nan 8.380 nan 0.000 0.424 108 Q N 0.960 120.794 119.800 0.057 0.000 2.124 108 Q HA -0.015 4.324 4.340 -0.002 0.000 0.202 108 Q C 1.802 177.837 176.000 0.058 0.000 0.977 108 Q CA 1.816 57.649 55.803 0.049 0.000 0.850 108 Q CB -0.482 28.279 28.738 0.038 0.000 0.901 108 Q HN 0.437 nan 8.270 nan 0.000 0.429 109 A N -0.076 122.784 122.820 0.067 0.000 1.933 109 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 109 A C 2.104 179.740 177.584 0.087 0.000 1.175 109 A CA 1.351 53.432 52.037 0.074 0.000 0.628 109 A CB -0.716 18.336 19.000 0.086 0.000 0.814 109 A HN 0.447 nan 8.150 nan 0.000 0.444 110 L N -0.729 120.561 121.223 0.110 0.000 2.046 110 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 110 L C 2.531 179.468 176.870 0.110 0.000 1.077 110 L CA 1.027 55.932 54.840 0.108 0.000 0.747 110 L CB -0.478 41.668 42.059 0.146 0.000 0.896 110 L HN 0.378 nan 8.230 nan 0.000 0.432 111 L N -0.718 120.559 121.223 0.090 0.000 2.056 111 L HA -0.201 4.138 4.340 -0.002 0.000 0.207 111 L C 2.221 179.150 176.870 0.098 0.000 1.078 111 L CA 0.930 55.819 54.840 0.081 0.000 0.749 111 L CB -0.635 41.450 42.059 0.043 0.000 0.901 111 L HN 0.258 nan 8.230 nan 0.000 0.433 112 D N 0.158 120.602 120.400 0.075 0.000 2.117 112 D HA -0.192 4.447 4.640 -0.002 0.000 0.197 112 D C 2.066 178.403 176.300 0.063 0.000 0.987 112 D CA 1.112 55.149 54.000 0.061 0.000 0.829 112 D CB -0.181 40.645 40.800 0.044 0.000 0.961 112 D HN 0.123 nan 8.370 nan 0.000 0.460 113 L N 0.550 121.812 121.223 0.066 0.000 2.083 113 L HA -0.149 4.189 4.340 -0.002 0.000 0.209 113 L C 2.183 179.090 176.870 0.063 0.000 1.083 113 L CA 1.758 56.626 54.840 0.047 0.000 0.752 113 L CB -0.693 41.386 42.059 0.034 0.000 0.899 113 L HN 0.150 nan 8.230 nan 0.000 0.433 114 H N -0.305 118.781 119.070 0.027 0.000 2.353 114 H HA -0.121 4.434 4.556 -0.002 0.000 0.300 114 H C 1.953 177.296 175.328 0.026 0.000 1.090 114 H CA 1.663 57.731 56.048 0.034 0.000 1.327 114 H CB 0.172 29.956 29.762 0.037 0.000 1.383 114 H HN 0.465 nan 8.280 nan 0.000 0.508 115 A N 1.137 124.060 122.820 0.171 0.000 1.902 115 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 115 A C 2.569 180.171 177.584 0.030 0.000 1.181 115 A CA 1.374 53.476 52.037 0.108 0.000 0.623 115 A CB -0.860 18.191 19.000 0.085 0.000 0.818 115 A HN 0.409 nan 8.150 nan 0.000 0.443 116 L N 0.238 121.468 121.223 0.012 0.000 2.012 116 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 116 L C 2.425 179.268 176.870 -0.045 0.000 1.073 116 L CA 2.465 57.294 54.840 -0.019 0.000 0.748 116 L CB -1.165 40.879 42.059 -0.025 0.000 0.891 116 L HN 0.311 nan 8.230 nan 0.000 0.431 117 G N -1.766 106.991 108.800 -0.071 0.000 2.440 117 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.218 117 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.218 117 G C 1.583 176.424 174.900 -0.099 0.000 1.154 117 G CA 0.944 45.986 45.100 -0.098 0.000 0.767 117 G HN 0.493 nan 8.290 nan 0.000 0.552 118 S N 1.088 116.718 115.700 -0.117 0.000 2.356 118 S HA -0.027 4.442 4.470 -0.002 0.000 0.223 118 S C 2.787 177.374 174.600 -0.022 0.000 1.032 118 S CA 1.232 59.396 58.200 -0.059 0.000 1.005 118 S CB -0.425 62.773 63.200 -0.003 0.000 0.867 118 S HN 0.590 nan 8.310 nan 0.000 0.449 119 A N 1.059 123.869 122.820 -0.016 0.000 1.972 119 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 119 A C 1.930 179.504 177.584 -0.017 0.000 1.169 119 A CA 1.052 53.083 52.037 -0.010 0.000 0.635 119 A CB -0.303 18.692 19.000 -0.008 0.000 0.810 119 A HN 0.375 nan 8.150 nan 0.000 0.446 120 Q N -1.333 118.451 119.800 -0.028 0.000 2.365 120 Q HA 0.341 4.680 4.340 -0.002 0.000 0.203 120 Q C 0.639 176.628 176.000 -0.017 0.000 0.929 120 Q CA 0.582 56.367 55.803 -0.029 0.000 0.948 120 Q CB -0.196 28.513 28.738 -0.048 0.000 1.043 120 Q HN 0.886 nan 8.270 nan 0.000 0.505 121 A N 2.352 125.164 122.820 -0.014 0.000 2.466 121 A HA -0.183 4.136 4.320 -0.002 0.000 0.295 121 A C -0.203 177.386 177.584 0.007 0.000 1.465 121 A CA 0.973 53.008 52.037 -0.003 0.000 0.744 121 A CB -1.610 17.392 19.000 0.003 0.000 1.098 121 A HN 0.264 nan 8.150 nan 0.000 0.402 122 D N 0.172 120.573 120.400 0.003 0.000 2.460 122 D HA 0.381 5.020 4.640 -0.002 0.000 0.268 122 D C -0.956 175.368 176.300 0.040 0.000 1.153 122 D CA -1.528 52.495 54.000 0.038 0.000 0.929 122 D CB 0.799 41.625 40.800 0.044 0.000 1.015 122 D HN 0.275 nan 8.370 nan 0.000 0.502 123 P HA -0.134 nan 4.420 nan 0.000 0.225 123 P C 1.385 178.733 177.300 0.079 0.000 1.156 123 P CA 0.612 63.737 63.100 0.043 0.000 0.787 123 P CB 0.287 32.016 31.700 0.049 0.000 0.802 124 H N 0.533 119.627 119.070 0.041 0.000 2.321 124 H HA -0.106 4.449 4.556 -0.002 0.000 0.300 124 H C 1.908 177.299 175.328 0.105 0.000 1.087 124 H CA 1.231 57.318 56.048 0.064 0.000 1.319 124 H CB -0.461 29.320 29.762 0.031 0.000 1.379 124 H HN -0.043 nan 8.280 nan 0.000 0.501 125 L N 0.804 122.129 121.223 0.169 0.000 2.012 125 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 125 L C 2.864 179.786 176.870 0.086 0.000 1.073 125 L CA 1.804 56.726 54.840 0.137 0.000 0.748 125 L CB -1.111 41.023 42.059 0.124 0.000 0.891 125 L HN 0.334 nan 8.230 nan 0.000 0.431 126 C N -0.144 119.133 119.300 -0.039 0.000 2.413 126 C HA -0.194 4.264 4.460 -0.002 0.000 0.276 126 C C 2.527 177.565 174.990 0.080 0.000 1.236 126 C CA 1.186 60.110 59.018 -0.156 0.000 1.735 126 C CB -1.232 26.319 27.740 -0.316 0.000 2.031 126 C HN 0.753 nan 8.230 nan 0.000 0.474 127 D N -0.403 120.024 120.400 0.045 0.000 2.144 127 D HA -0.176 4.463 4.640 -0.002 0.000 0.199 127 D C 1.873 178.192 176.300 0.031 0.000 0.984 127 D CA 1.046 55.063 54.000 0.028 0.000 0.834 127 D CB -0.340 40.446 40.800 -0.023 0.000 0.955 127 D HN 0.480 nan 8.370 nan 0.000 0.465 128 F N 0.270 120.154 119.950 -0.109 0.000 2.095 128 F HA -0.135 4.390 4.527 -0.002 0.000 0.298 128 F C 1.796 177.714 175.800 0.196 0.000 1.104 128 F CA 1.011 59.024 58.000 0.021 0.000 1.232 128 F CB -0.247 38.739 39.000 -0.023 0.000 0.987 128 F HN 0.012 nan 8.300 nan 0.000 0.475 129 L N 0.727 122.081 121.223 0.219 0.000 2.056 129 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 129 L C 2.332 179.287 176.870 0.141 0.000 1.078 129 L CA 1.696 56.648 54.840 0.187 0.000 0.749 129 L CB -1.364 40.844 42.059 0.249 0.000 0.901 129 L HN 0.242 nan 8.230 nan 0.000 0.433 130 E N -1.255 119.010 120.200 0.109 0.000 2.072 130 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 130 E C 2.170 178.724 176.600 -0.076 0.000 0.985 130 E CA 1.448 57.867 56.400 0.033 0.000 0.801 130 E CB -0.034 29.695 29.700 0.049 0.000 0.750 130 E HN 0.366 nan 8.360 nan 0.000 0.452 131 S N -0.257 115.324 115.700 -0.198 0.000 2.414 131 S HA -0.074 4.395 4.470 -0.002 0.000 0.227 131 S C 1.319 175.571 174.600 -0.580 0.000 1.022 131 S CA 0.955 58.899 58.200 -0.426 0.000 0.958 131 S CB -0.075 62.760 63.200 -0.608 0.000 0.797 131 S HN 0.372 nan 8.310 nan 0.000 0.493 132 H N -1.939 116.990 119.070 -0.234 0.000 2.874 132 H HA 0.385 4.940 4.556 -0.002 0.000 0.264 132 H C 0.646 175.613 175.328 -0.601 0.000 1.007 132 H CA 0.192 55.973 56.048 -0.445 0.000 1.207 132 H CB 0.459 29.803 29.762 -0.697 0.000 1.487 132 H HN 0.297 nan 8.280 nan 0.000 0.505 133 F N -1.326 118.569 119.950 -0.092 0.000 2.455 133 F HA 0.159 4.686 4.527 -0.001 0.000 0.278 133 F C 1.565 177.375 175.800 0.016 0.000 0.887 133 F CA -0.054 57.938 58.000 -0.014 0.000 1.104 133 F CB 0.170 39.166 39.000 -0.008 0.000 0.949 133 F HN -0.101 nan 8.300 nan 0.000 0.750 134 L N 0.302 121.635 121.223 0.184 0.000 2.017 134 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 134 L C 1.916 178.814 176.870 0.046 0.000 1.073 134 L CA 1.980 56.880 54.840 0.100 0.000 0.745 134 L CB -0.480 41.602 42.059 0.039 0.000 0.894 134 L HN 0.152 nan 8.230 nan 0.000 0.432 135 D N -0.163 120.241 120.400 0.006 0.000 2.183 135 D HA -0.217 4.422 4.640 -0.002 0.000 0.203 135 D C 2.100 178.395 176.300 -0.009 0.000 0.969 135 D CA 0.890 54.882 54.000 -0.013 0.000 0.842 135 D CB 0.165 40.943 40.800 -0.037 0.000 0.957 135 D HN 0.293 nan 8.370 nan 0.000 0.484 136 E N 0.067 120.258 120.200 -0.014 0.000 2.085 136 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 136 E C 1.631 178.245 176.600 0.023 0.000 0.994 136 E CA 0.993 57.383 56.400 -0.016 0.000 0.801 136 E CB 0.070 29.737 29.700 -0.055 0.000 0.743 136 E HN 0.190 nan 8.360 nan 0.000 0.453 137 E N 0.393 120.634 120.200 0.067 0.000 2.047 137 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 137 E C 2.324 178.952 176.600 0.047 0.000 0.987 137 E CA 0.902 57.351 56.400 0.081 0.000 0.799 137 E CB -0.381 29.391 29.700 0.121 0.000 0.752 137 E HN 0.195 nan 8.360 nan 0.000 0.449 138 V N 1.812 121.746 119.914 0.033 0.000 2.287 138 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 138 V C 2.314 178.411 176.094 0.005 0.000 1.053 138 V CA 1.970 64.279 62.300 0.016 0.000 1.027 138 V CB -0.369 31.457 31.823 0.005 0.000 0.646 138 V HN 0.251 nan 8.190 nan 0.000 0.447 139 K N -0.625 119.773 120.400 -0.003 0.000 2.057 139 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 139 K C 2.072 178.664 176.600 -0.014 0.000 1.049 139 K CA 1.481 57.760 56.287 -0.014 0.000 0.931 139 K CB -0.372 32.115 32.500 -0.022 0.000 0.714 139 K HN 0.288 nan 8.250 nan 0.000 0.440 140 L N 1.471 122.693 121.223 -0.002 0.000 2.056 140 L HA -0.085 4.254 4.340 -0.002 0.000 0.207 140 L C 1.889 178.772 176.870 0.021 0.000 1.078 140 L CA 1.447 56.288 54.840 0.003 0.000 0.749 140 L CB -0.206 41.857 42.059 0.007 0.000 0.901 140 L HN 0.117 nan 8.230 nan 0.000 0.433 141 I N -0.454 120.134 120.570 0.029 0.000 2.226 141 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 141 I C 2.463 178.585 176.117 0.009 0.000 1.100 141 I CA 1.284 62.605 61.300 0.036 0.000 1.374 141 I CB -0.367 37.657 38.000 0.039 0.000 1.057 141 I HN 0.251 nan 8.210 nan 0.000 0.413 142 K N 1.841 122.236 120.400 -0.008 0.000 2.032 142 K HA -0.244 4.074 4.320 -0.002 0.000 0.209 142 K C 2.053 178.612 176.600 -0.068 0.000 1.048 142 K CA 1.784 58.055 56.287 -0.027 0.000 0.927 142 K CB -0.291 32.193 32.500 -0.026 0.000 0.712 142 K HN 0.122 nan 8.250 nan 0.000 0.441 143 K N -0.209 120.134 120.400 -0.095 0.000 2.057 143 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 143 K C 2.114 178.507 176.600 -0.345 0.000 1.049 143 K CA 1.820 57.969 56.287 -0.229 0.000 0.931 143 K CB -0.132 32.267 32.500 -0.168 0.000 0.714 143 K HN 0.178 nan 8.250 nan 0.000 0.440 144 M N -0.137 119.401 119.600 -0.104 0.000 2.117 144 M HA -0.091 4.388 4.480 -0.002 0.000 0.262 144 M C 2.272 178.574 176.300 0.003 0.000 1.065 144 M CA 1.755 57.062 55.300 0.012 0.000 1.114 144 M CB -0.434 32.250 32.600 0.141 0.000 1.361 144 M HN 0.412 nan 8.290 nan 0.000 0.408 145 G N 0.234 109.028 108.800 -0.010 0.000 2.418 145 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 145 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 145 G C 1.022 175.914 174.900 -0.012 0.000 1.158 145 G CA 1.091 46.191 45.100 -0.001 0.000 0.771 145 G HN 0.343 nan 8.290 nan 0.000 0.545 146 D N 0.179 120.550 120.400 -0.047 0.000 2.097 146 D HA -0.088 4.551 4.640 -0.002 0.000 0.195 146 D C 2.238 178.581 176.300 0.073 0.000 0.989 146 D CA 0.932 54.922 54.000 -0.017 0.000 0.827 146 D CB -0.378 40.386 40.800 -0.060 0.000 0.966 146 D HN 0.268 nan 8.370 nan 0.000 0.456 147 H N 0.456 119.533 119.070 0.011 0.000 2.321 147 H HA -0.008 4.547 4.556 -0.002 0.000 0.300 147 H C 2.475 177.679 175.328 -0.207 0.000 1.087 147 H CA 0.503 56.546 56.048 -0.009 0.000 1.319 147 H CB -0.768 28.984 29.762 -0.016 0.000 1.379 147 H HN 0.138 nan 8.280 nan 0.000 0.501 148 L N -0.082 121.139 121.223 -0.004 0.000 2.013 148 L HA -0.222 4.117 4.340 -0.002 0.000 0.212 148 L C 2.472 179.289 176.870 -0.088 0.000 1.073 148 L CA 1.777 56.574 54.840 -0.072 0.000 0.753 148 L CB -0.583 41.471 42.059 -0.010 0.000 0.890 148 L HN 0.284 nan 8.230 nan 0.000 0.432 149 T N -0.735 113.795 114.554 -0.039 0.000 2.746 149 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 149 T C 1.717 176.388 174.700 -0.047 0.000 1.039 149 T CA 1.301 63.383 62.100 -0.030 0.000 1.142 149 T CB -0.207 68.658 68.868 -0.004 0.000 0.866 149 T HN 0.337 nan 8.240 nan 0.000 0.444 150 N N 0.784 119.457 118.700 -0.045 0.000 2.216 150 N HA 0.059 4.798 4.740 -0.002 0.000 0.183 150 N C 1.948 177.345 175.510 -0.189 0.000 1.017 150 N CA 0.844 53.874 53.050 -0.034 0.000 0.861 150 N CB -0.187 38.387 38.487 0.145 0.000 0.986 150 N HN 0.372 nan 8.380 nan 0.000 0.428 151 I N 1.800 122.098 120.570 -0.453 0.000 2.163 151 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 151 I C 2.391 178.382 176.117 -0.211 0.000 1.085 151 I CA 1.258 62.258 61.300 -0.500 0.000 1.347 151 I CB -0.223 37.415 38.000 -0.603 0.000 1.044 151 I HN 0.126 nan 8.210 nan 0.000 0.408 152 Q N 0.432 120.145 119.800 -0.145 0.000 2.084 152 Q HA -0.242 4.097 4.340 -0.002 0.000 0.202 152 Q C 2.255 178.227 176.000 -0.046 0.000 0.978 152 Q CA 1.778 57.538 55.803 -0.073 0.000 0.844 152 Q CB -0.255 28.453 28.738 -0.049 0.000 0.898 152 Q HN 0.565 nan 8.270 nan 0.000 0.426 153 R N 0.320 120.794 120.500 -0.042 0.000 2.148 153 R HA -0.089 4.250 4.340 -0.002 0.000 0.227 153 R C 1.713 178.007 176.300 -0.010 0.000 1.103 153 R CA 1.172 57.261 56.100 -0.017 0.000 0.983 153 R CB -0.357 29.940 30.300 -0.005 0.000 0.874 153 R HN 0.183 nan 8.270 nan 0.000 0.451 154 L N 1.358 122.569 121.223 -0.020 0.000 2.492 154 L HA 0.133 4.472 4.340 -0.002 0.000 0.223 154 L C 0.794 177.666 176.870 0.004 0.000 1.132 154 L CA -0.129 54.712 54.840 0.002 0.000 0.850 154 L CB 0.441 42.508 42.059 0.013 0.000 0.966 154 L HN 0.204 nan 8.230 nan 0.000 0.454 159 A N 0.500 123.339 122.820 0.032 0.000 1.930 159 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 159 A C 1.833 179.452 177.584 0.059 0.000 1.175 159 A CA 1.979 54.041 52.037 0.040 0.000 0.627 159 A CB -0.409 18.614 19.000 0.038 0.000 0.815 159 A HN 0.703 nan 8.150 nan 0.000 0.443 160 G N 0.114 108.947 108.800 0.056 0.000 2.421 160 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 160 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 160 G C 1.503 176.459 174.900 0.093 0.000 1.171 160 G CA 1.260 46.401 45.100 0.068 0.000 0.775 160 G HN 0.530 nan 8.290 nan 0.000 0.543 161 L N 1.658 122.924 121.223 0.072 0.000 2.042 161 L HA 0.108 4.447 4.340 -0.002 0.000 0.210 161 L C 2.771 179.727 176.870 0.145 0.000 1.076 161 L CA 2.510 57.410 54.840 0.099 0.000 0.749 161 L CB -1.036 41.059 42.059 0.060 0.000 0.893 161 L HN 0.167 nan 8.230 nan 0.000 0.432 162 G N -1.174 107.687 108.800 0.101 0.000 2.446 162 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.217 162 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.217 162 G C 1.514 176.486 174.900 0.120 0.000 1.168 162 G CA 0.832 45.987 45.100 0.092 0.000 0.771 162 G HN 0.554 nan 8.290 nan 0.000 0.551 163 E N -0.859 119.415 120.200 0.124 0.000 2.077 163 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 163 E C 2.065 178.770 176.600 0.175 0.000 0.989 163 E CA 0.874 57.360 56.400 0.143 0.000 0.800 163 E CB -0.305 29.481 29.700 0.144 0.000 0.746 163 E HN 0.527 nan 8.360 nan 0.000 0.452 164 Y N 0.989 121.325 120.300 0.060 0.000 2.114 164 Y HA -0.213 4.336 4.550 -0.002 0.000 0.284 164 Y C 1.894 177.807 175.900 0.022 0.000 1.143 164 Y CA 1.774 59.894 58.100 0.034 0.000 1.135 164 Y CB -0.267 38.207 38.460 0.022 0.000 0.980 164 Y HN 0.030 nan 8.280 nan 0.000 0.499 165 L N -1.263 119.999 121.223 0.065 0.000 2.083 165 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 165 L C 2.341 179.158 176.870 -0.088 0.000 1.083 165 L CA 1.501 56.313 54.840 -0.047 0.000 0.752 165 L CB -0.734 41.367 42.059 0.070 0.000 0.899 165 L HN 0.291 nan 8.230 nan 0.000 0.433 166 F N 0.923 120.788 119.950 -0.142 0.000 2.102 166 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 166 F C 2.665 178.312 175.800 -0.255 0.000 1.105 166 F CA 1.786 59.676 58.000 -0.183 0.000 1.239 166 F CB -0.198 38.702 39.000 -0.167 0.000 0.991 166 F HN 0.070 nan 8.300 nan 0.000 0.474 167 E N 0.368 120.428 120.200 -0.233 0.000 2.110 167 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 167 E C 2.270 178.614 176.600 -0.426 0.000 0.988 167 E CA 0.972 57.157 56.400 -0.359 0.000 0.804 167 E CB -0.078 29.498 29.700 -0.208 0.000 0.745 167 E HN 0.323 nan 8.360 nan 0.000 0.458 168 R N -0.134 120.094 120.500 -0.455 0.000 2.090 168 R HA 0.035 4.374 4.340 -0.002 0.000 0.228 168 R C 2.415 178.520 176.300 -0.325 0.000 1.110 168 R CA 0.679 56.527 56.100 -0.420 0.000 0.973 168 R CB -0.238 29.743 30.300 -0.531 0.000 0.869 168 R HN 0.292 nan 8.270 nan 0.000 0.440 169 L N -0.941 120.084 121.223 -0.330 0.000 2.609 169 L HA 0.130 4.469 4.340 -0.002 0.000 0.230 169 L C 1.534 178.218 176.870 -0.311 0.000 1.087 169 L CA 0.424 55.112 54.840 -0.253 0.000 0.874 169 L CB 0.297 42.257 42.059 -0.166 0.000 1.114 169 L HN 0.042 nan 8.230 nan 0.000 0.488 170 T N -0.333 113.904 114.554 -0.529 0.000 3.071 170 T HA 0.267 4.616 4.350 -0.002 0.000 0.239 170 T C 0.930 175.265 174.700 -0.608 0.000 0.997 170 T CA 0.156 61.881 62.100 -0.625 0.000 1.134 170 T CB 0.369 68.598 68.868 -1.066 0.000 0.928 170 T HN -0.086 nan 8.240 nan 0.000 0.453 171 L N 0.000 120.786 121.223 -0.728 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 171 L CA 0.000 54.525 54.840 -0.525 0.000 0.813 171 L CB 0.000 41.702 42.059 -0.595 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502