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 1jts_1_Q DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL ICHLATMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE SNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.891 176.870 0.035 0.000 1.165 14 L CA 0.000 54.852 54.840 0.019 0.000 0.813 14 L CB 0.000 42.066 42.059 0.012 0.000 0.961 15 L N 1.112 122.353 121.223 0.031 0.000 2.466 15 L HA 0.376 4.717 4.340 0.002 0.000 0.257 15 L C -0.048 176.868 176.870 0.077 0.000 1.189 15 L CA 0.181 55.053 54.840 0.054 0.000 0.813 15 L CB 0.176 42.254 42.059 0.031 0.000 1.118 15 L HN 0.703 nan 8.230 nan 0.000 0.471 16 Y N 0.305 120.603 120.300 -0.005 0.000 2.309 16 Y HA 0.393 4.945 4.550 0.002 0.000 0.327 16 Y C 0.201 176.098 175.900 -0.005 0.000 1.172 16 Y CA 0.288 58.385 58.100 -0.005 0.000 1.280 16 Y CB 1.112 39.569 38.460 -0.004 0.000 1.234 16 Y HN 0.635 nan 8.280 nan 0.000 0.512 17 T N 5.919 119.862 114.554 -1.019 0.000 3.159 17 T HA 0.260 4.611 4.350 0.002 0.000 0.343 17 T C 0.081 174.312 174.700 -0.781 0.000 1.364 17 T CA -0.805 60.818 62.100 -0.795 0.000 1.102 17 T CB 1.010 69.682 68.868 -0.327 0.000 1.263 17 T HN 0.862 nan 8.240 nan 0.000 0.477 18 R N 2.135 122.301 120.500 -0.557 0.000 2.377 18 R HA 0.026 4.367 4.340 0.002 0.000 0.207 18 R C 0.904 177.113 176.300 -0.150 0.000 1.075 18 R CA 0.075 56.023 56.100 -0.252 0.000 1.035 18 R CB -0.124 30.111 30.300 -0.109 0.000 0.857 18 R HN 0.409 nan 8.270 nan 0.000 0.475 19 N N 2.910 121.507 118.700 -0.172 0.000 2.423 19 N HA -0.095 4.646 4.740 0.002 0.000 0.275 19 N C -0.246 175.219 175.510 -0.075 0.000 1.283 19 N CA 0.304 53.292 53.050 -0.103 0.000 0.932 19 N CB 0.570 38.996 38.487 -0.100 0.000 1.185 19 N HN 0.177 nan 8.380 nan 0.000 0.483 20 D N 3.260 123.633 120.400 -0.045 0.000 2.841 20 D HA -0.021 4.620 4.640 0.002 0.000 0.244 20 D C -0.209 176.080 176.300 -0.019 0.000 1.228 20 D CA -0.183 53.804 54.000 -0.022 0.000 0.872 20 D CB -0.316 40.478 40.800 -0.010 0.000 1.082 20 D HN 0.010 nan 8.370 nan 0.000 0.457 21 V N 1.425 121.324 119.914 -0.026 0.000 2.509 21 V HA 0.134 4.255 4.120 0.002 0.000 0.284 21 V C 0.834 176.920 176.094 -0.013 0.000 1.047 21 V CA -0.911 61.377 62.300 -0.020 0.000 0.952 21 V CB 1.367 33.174 31.823 -0.026 0.000 0.988 21 V HN 0.466 nan 8.190 nan 0.000 0.469 22 S N 2.398 118.093 115.700 -0.008 0.000 2.593 22 S HA -0.051 4.420 4.470 0.002 0.000 0.300 22 S C 0.697 175.296 174.600 -0.002 0.000 1.267 22 S CA -0.238 57.961 58.200 -0.002 0.000 1.065 22 S CB 0.171 63.369 63.200 -0.003 0.000 0.807 22 S HN 0.755 nan 8.310 nan 0.000 0.499 23 D N 2.421 122.824 120.400 0.005 0.000 2.271 23 D HA -0.111 4.530 4.640 0.002 0.000 0.207 23 D C 1.909 178.210 176.300 0.002 0.000 0.983 23 D CA 1.579 55.583 54.000 0.006 0.000 0.878 23 D CB -0.267 40.542 40.800 0.014 0.000 0.920 23 D HN 0.610 nan 8.370 nan 0.000 0.479 24 S N -0.039 115.661 115.700 0.000 0.000 2.335 24 S HA -0.208 4.263 4.470 0.002 0.000 0.216 24 S C 1.932 176.529 174.600 -0.006 0.000 1.032 24 S CA 1.365 59.564 58.200 -0.002 0.000 1.000 24 S CB -0.206 62.993 63.200 -0.002 0.000 0.928 24 S HN 0.090 nan 8.310 nan 0.000 0.434 25 E N 1.188 121.384 120.200 -0.008 0.000 2.058 25 E HA -0.139 4.212 4.350 0.002 0.000 0.194 25 E C 2.046 178.638 176.600 -0.014 0.000 0.997 25 E CA 1.625 58.018 56.400 -0.012 0.000 0.801 25 E CB -0.278 29.415 29.700 -0.013 0.000 0.746 25 E HN 0.538 nan 8.360 nan 0.000 0.450 26 K N 0.285 120.676 120.400 -0.014 0.000 2.001 26 K HA -0.249 4.072 4.320 0.002 0.000 0.223 26 K C 2.269 178.860 176.600 -0.015 0.000 1.055 26 K CA 2.175 58.452 56.287 -0.017 0.000 0.965 26 K CB -0.303 32.187 32.500 -0.016 0.000 0.730 26 K HN 0.065 nan 8.250 nan 0.000 0.449 27 K N 0.277 120.671 120.400 -0.010 0.000 2.074 27 K HA -0.201 4.120 4.320 0.002 0.000 0.209 27 K C 2.290 178.883 176.600 -0.011 0.000 1.048 27 K CA 1.412 57.694 56.287 -0.008 0.000 0.926 27 K CB -0.281 32.216 32.500 -0.004 0.000 0.713 27 K HN 0.234 nan 8.250 nan 0.000 0.444 28 A N 1.120 123.934 122.820 -0.011 0.000 1.859 28 A HA -0.214 4.107 4.320 0.002 0.000 0.217 28 A C 2.335 179.909 177.584 -0.017 0.000 1.198 28 A CA 2.405 54.435 52.037 -0.012 0.000 0.629 28 A CB -1.204 17.789 19.000 -0.012 0.000 0.830 28 A HN 0.305 nan 8.150 nan 0.000 0.446 29 T N -0.171 114.371 114.554 -0.020 0.000 2.652 29 T HA -0.146 4.205 4.350 0.002 0.000 0.267 29 T C 1.873 176.555 174.700 -0.028 0.000 1.039 29 T CA 1.708 63.792 62.100 -0.026 0.000 1.153 29 T CB -0.672 68.178 68.868 -0.029 0.000 0.863 29 T HN 0.150 nan 8.240 nan 0.000 0.428 30 V N 2.054 121.952 119.914 -0.026 0.000 2.439 30 V HA -0.209 3.912 4.120 0.002 0.000 0.253 30 V C 2.613 178.693 176.094 -0.023 0.000 1.074 30 V CA 1.738 64.022 62.300 -0.026 0.000 1.076 30 V CB -0.626 31.185 31.823 -0.020 0.000 0.664 30 V HN 0.482 nan 8.190 nan 0.000 0.461 31 E N -0.405 119.784 120.200 -0.019 0.000 2.076 31 E HA -0.123 4.228 4.350 0.002 0.000 0.190 31 E C 2.094 178.683 176.600 -0.018 0.000 0.979 31 E CA 0.742 57.133 56.400 -0.015 0.000 0.807 31 E CB -0.588 29.105 29.700 -0.010 0.000 0.761 31 E HN 0.489 nan 8.360 nan 0.000 0.454 32 L N 1.128 122.337 121.223 -0.023 0.000 2.017 32 L HA -0.128 4.213 4.340 0.002 0.000 0.208 32 L C 2.170 179.017 176.870 -0.039 0.000 1.073 32 L CA 1.498 56.322 54.840 -0.026 0.000 0.745 32 L CB -0.743 41.299 42.059 -0.029 0.000 0.894 32 L HN 0.049 nan 8.230 nan 0.000 0.432 33 L N -0.596 120.598 121.223 -0.050 0.000 1.988 33 L HA -0.206 4.135 4.340 0.002 0.000 0.207 33 L C 2.371 179.202 176.870 -0.065 0.000 1.071 33 L CA 1.435 56.231 54.840 -0.073 0.000 0.744 33 L CB -0.925 41.090 42.059 -0.072 0.000 0.893 33 L HN 0.341 nan 8.230 nan 0.000 0.433 34 N N 0.022 118.697 118.700 -0.042 0.000 2.334 34 N HA -0.201 4.540 4.740 0.002 0.000 0.187 34 N C 1.918 177.419 175.510 -0.015 0.000 1.016 34 N CA 1.115 54.148 53.050 -0.028 0.000 0.879 34 N CB -0.121 38.356 38.487 -0.017 0.000 0.965 34 N HN 0.315 nan 8.380 nan 0.000 0.438 35 R N 0.659 121.151 120.500 -0.014 0.000 2.061 35 R HA -0.050 4.291 4.340 0.002 0.000 0.230 35 R C 2.076 178.389 176.300 0.022 0.000 1.140 35 R CA 1.104 57.206 56.100 0.005 0.000 0.940 35 R CB 0.002 30.303 30.300 0.003 0.000 0.839 35 R HN 0.211 nan 8.270 nan 0.000 0.429 36 Q N 0.145 119.944 119.800 -0.002 0.000 2.061 36 Q HA -0.149 4.192 4.340 0.002 0.000 0.204 36 Q C 2.272 178.283 176.000 0.019 0.000 0.984 36 Q CA 1.404 57.216 55.803 0.015 0.000 0.846 36 Q CB -0.590 28.048 28.738 -0.167 0.000 0.902 36 Q HN 0.215 nan 8.270 nan 0.000 0.421 37 V N 1.582 121.455 119.914 -0.069 0.000 2.252 37 V HA -0.290 3.831 4.120 0.002 0.000 0.249 37 V C 2.413 178.545 176.094 0.064 0.000 1.056 37 V CA 1.848 64.128 62.300 -0.034 0.000 1.022 37 V CB -0.655 31.143 31.823 -0.042 0.000 0.641 37 V HN 0.286 nan 8.190 nan 0.000 0.445 38 I N -0.565 120.036 120.570 0.051 0.000 2.163 38 I HA -0.350 3.821 4.170 0.002 0.000 0.243 38 I C 2.666 178.832 176.117 0.081 0.000 1.085 38 I CA 2.129 63.463 61.300 0.056 0.000 1.347 38 I CB -0.451 37.572 38.000 0.037 0.000 1.044 38 I HN 0.408 nan 8.210 nan 0.000 0.408 39 Q N 0.486 120.354 119.800 0.113 0.000 2.084 39 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 39 Q C 2.239 178.300 176.000 0.101 0.000 0.978 39 Q CA 1.874 57.740 55.803 0.105 0.000 0.844 39 Q CB -0.025 28.793 28.738 0.134 0.000 0.898 39 Q HN 0.339 nan 8.270 nan 0.000 0.426 40 F N 0.420 120.334 119.950 -0.061 0.000 2.128 40 F HA -0.118 4.410 4.527 0.002 0.000 0.295 40 F C 2.087 177.856 175.800 -0.052 0.000 1.100 40 F CA 0.869 58.829 58.000 -0.068 0.000 1.260 40 F CB -0.347 38.629 39.000 -0.039 0.000 1.009 40 F HN 0.076 nan 8.300 nan 0.000 0.476 41 I N -0.075 120.594 120.570 0.165 0.000 2.194 41 I HA -0.339 3.832 4.170 0.002 0.000 0.246 41 I C 2.180 178.314 176.117 0.029 0.000 1.093 41 I CA 1.934 63.282 61.300 0.080 0.000 1.355 41 I CB -0.443 37.594 38.000 0.062 0.000 1.046 41 I HN 0.119 nan 8.210 nan 0.000 0.413 42 D N 0.792 121.203 120.400 0.019 0.000 2.117 42 D HA -0.178 4.463 4.640 0.002 0.000 0.198 42 D C 2.010 178.275 176.300 -0.057 0.000 0.982 42 D CA 0.885 54.881 54.000 -0.007 0.000 0.828 42 D CB -0.011 40.792 40.800 0.005 0.000 0.967 42 D HN 0.113 nan 8.370 nan 0.000 0.464 43 L N 0.465 121.616 121.223 -0.120 0.000 2.079 43 L HA -0.137 4.204 4.340 0.002 0.000 0.210 43 L C 2.288 179.048 176.870 -0.182 0.000 1.081 43 L CA 2.211 56.910 54.840 -0.235 0.000 0.752 43 L CB -0.959 40.810 42.059 -0.483 0.000 0.896 43 L HN 0.189 nan 8.230 nan 0.000 0.433 44 S N -1.184 114.447 115.700 -0.115 0.000 2.355 44 S HA -0.180 4.291 4.470 0.002 0.000 0.222 44 S C 2.088 176.620 174.600 -0.114 0.000 1.031 44 S CA 1.317 59.470 58.200 -0.078 0.000 0.993 44 S CB -1.049 62.138 63.200 -0.022 0.000 0.859 44 S HN 0.465 nan 8.310 nan 0.000 0.453 45 L N 0.884 122.056 121.223 -0.085 0.000 2.043 45 L HA -0.090 4.251 4.340 0.002 0.000 0.212 45 L C 2.675 179.459 176.870 -0.144 0.000 1.075 45 L CA 1.516 56.305 54.840 -0.086 0.000 0.752 45 L CB -0.617 41.431 42.059 -0.018 0.000 0.891 45 L HN 0.342 nan 8.230 nan 0.000 0.432 46 I N -0.759 119.724 120.570 -0.145 0.000 2.226 46 I HA -0.284 3.887 4.170 0.002 0.000 0.245 46 I C 2.476 178.391 176.117 -0.337 0.000 1.100 46 I CA 1.583 62.734 61.300 -0.249 0.000 1.374 46 I CB -0.503 37.390 38.000 -0.178 0.000 1.057 46 I HN 0.284 nan 8.210 nan 0.000 0.413 47 T N 0.507 114.942 114.554 -0.200 0.000 2.720 47 T HA -0.198 4.154 4.350 0.002 0.000 0.268 47 T C 2.002 176.499 174.700 -0.338 0.000 1.037 47 T CA 1.150 63.152 62.100 -0.164 0.000 1.144 47 T CB -0.140 68.710 68.868 -0.030 0.000 0.864 47 T HN 0.137 nan 8.240 nan 0.000 0.444 48 K N 0.779 120.895 120.400 -0.474 0.000 2.097 48 K HA -0.026 4.295 4.320 0.002 0.000 0.205 48 K C 2.481 178.599 176.600 -0.803 0.000 1.050 48 K CA 1.146 56.912 56.287 -0.869 0.000 0.938 48 K CB -0.406 31.431 32.500 -1.106 0.000 0.718 48 K HN 0.303 nan 8.250 nan 0.000 0.442 49 Q N 0.704 120.258 119.800 -0.410 0.000 2.030 49 Q HA -0.104 4.238 4.340 0.002 0.000 0.204 49 Q C 1.832 177.763 176.000 -0.114 0.000 0.986 49 Q CA 2.338 58.098 55.803 -0.072 0.000 0.843 49 Q CB -0.457 28.224 28.738 -0.094 0.000 0.904 49 Q HN 0.243 nan 8.270 nan 0.000 0.420 50 A N -0.434 122.177 122.820 -0.348 0.000 1.858 50 A HA -0.254 4.067 4.320 0.002 0.000 0.216 50 A C 2.052 179.423 177.584 -0.355 0.000 1.190 50 A CA 2.012 53.793 52.037 -0.426 0.000 0.617 50 A CB -1.347 17.476 19.000 -0.294 0.000 0.827 50 A HN 0.774 nan 8.150 nan 0.000 0.443 51 H N -1.929 116.938 119.070 -0.338 0.000 2.321 51 H HA -0.235 4.322 4.556 0.001 0.000 0.295 51 H C 1.826 177.209 175.328 0.093 0.000 1.102 51 H CA 2.480 58.381 56.048 -0.245 0.000 1.266 51 H CB -0.256 29.204 29.762 -0.503 0.000 1.363 51 H HN 0.614 nan 8.280 nan 0.000 0.492 52 W N 0.698 121.979 121.300 -0.031 0.000 2.418 52 W HA 0.005 4.666 4.660 0.002 0.000 0.292 52 W C 1.112 177.619 176.519 -0.021 0.000 1.213 52 W CA 0.782 58.115 57.345 -0.019 0.000 1.283 52 W CB -0.495 28.997 29.460 0.054 0.000 1.119 52 W HN 0.378 nan 8.180 nan 0.000 0.542 53 N N 0.296 119.094 118.700 0.164 0.000 2.251 53 N HA 0.062 4.804 4.740 0.002 0.000 0.217 53 N C 0.429 175.943 175.510 0.007 0.000 1.124 53 N CA 0.174 53.252 53.050 0.046 0.000 0.843 53 N CB -0.009 38.479 38.487 0.002 0.000 1.024 53 N HN 0.208 nan 8.380 nan 0.000 0.501 54 M N -0.404 119.213 119.600 0.029 0.000 2.359 54 M HA 0.518 4.999 4.480 0.002 0.000 0.322 54 M C -0.339 176.080 176.300 0.198 0.000 1.166 54 M CA -0.253 55.156 55.300 0.182 0.000 1.067 54 M CB 1.485 34.184 32.600 0.165 0.000 1.523 54 M HN -0.239 nan 8.290 nan 0.000 0.467 55 R N 0.071 120.685 120.500 0.191 0.000 2.663 55 R HA 0.806 5.147 4.340 0.002 0.000 0.267 55 R C -0.749 175.603 176.300 0.086 0.000 1.038 55 R CA -0.180 55.915 56.100 -0.009 0.000 0.886 55 R CB 2.409 32.700 30.300 -0.015 0.000 1.249 55 R HN 1.175 nan 8.270 nan 0.000 0.463 56 G N 0.419 109.240 108.800 0.034 0.000 2.331 56 G HA2 0.239 4.200 3.960 0.002 0.000 0.479 56 G HA3 0.239 4.200 3.960 0.002 0.000 0.479 56 G C -1.293 173.668 174.900 0.102 0.000 1.262 56 G CA -0.555 44.586 45.100 0.069 0.000 1.029 56 G HN 0.745 nan 8.290 nan 0.000 0.487 57 A N -0.272 122.594 122.820 0.077 0.000 2.511 57 A HA 0.523 4.844 4.320 0.002 0.000 0.242 57 A C 1.253 178.885 177.584 0.080 0.000 1.069 57 A CA 1.633 53.709 52.037 0.065 0.000 0.763 57 A CB -0.188 18.835 19.000 0.039 0.000 1.001 57 A HN 2.563 nan 8.150 nan 0.000 0.498 58 N N 0.035 118.773 118.700 0.063 0.000 2.725 58 N HA -0.254 4.487 4.740 0.002 0.000 0.249 58 N C 0.022 175.556 175.510 0.039 0.000 1.103 58 N CA 1.443 54.509 53.050 0.027 0.000 0.707 58 N CB -1.839 36.642 38.487 -0.011 0.000 1.043 58 N HN 0.800 nan 8.380 nan 0.000 0.553 59 F N 0.433 120.369 119.950 -0.025 0.000 2.031 59 F HA -0.118 4.410 4.527 0.002 0.000 0.295 59 F C 2.094 177.880 175.800 -0.023 0.000 1.133 59 F CA 1.820 59.804 58.000 -0.027 0.000 1.188 59 F CB -0.627 38.344 39.000 -0.049 0.000 0.974 59 F HN 0.193 nan 8.300 nan 0.000 0.473 60 I N 1.408 121.695 120.570 -0.470 0.000 2.118 60 I HA -0.298 3.873 4.170 0.002 0.000 0.241 60 I C 2.494 178.398 176.117 -0.356 0.000 1.070 60 I CA 1.869 62.840 61.300 -0.549 0.000 1.327 60 I CB -1.298 36.636 38.000 -0.111 0.000 1.034 60 I HN 0.327 nan 8.210 nan 0.000 0.405 61 A N -0.590 122.097 122.820 -0.222 0.000 1.883 61 A HA -0.187 4.134 4.320 0.002 0.000 0.217 61 A C 2.400 179.835 177.584 -0.248 0.000 1.186 61 A CA 2.391 54.307 52.037 -0.202 0.000 0.624 61 A CB -1.318 17.583 19.000 -0.164 0.000 0.822 61 A HN 0.355 nan 8.150 nan 0.000 0.444 62 V N -0.281 119.486 119.914 -0.244 0.000 2.358 62 V HA -0.253 3.868 4.120 0.002 0.000 0.246 62 V C 2.492 178.431 176.094 -0.259 0.000 1.047 62 V CA 2.043 64.202 62.300 -0.234 0.000 1.035 62 V CB -0.994 30.743 31.823 -0.143 0.000 0.658 62 V HN 0.813 nan 8.190 nan 0.000 0.452 63 H N 0.660 119.451 119.070 -0.465 0.000 2.319 63 H HA -0.192 4.364 4.556 0.001 0.000 0.299 63 H C 2.290 177.511 175.328 -0.178 0.000 1.092 63 H CA 2.279 58.065 56.048 -0.436 0.000 1.302 63 H CB 0.233 29.399 29.762 -0.994 0.000 1.373 63 H HN 0.567 nan 8.280 nan 0.000 0.497 64 E N 0.226 120.276 120.200 -0.250 0.000 2.072 64 E HA -0.149 4.203 4.350 0.002 0.000 0.190 64 E C 2.537 178.911 176.600 -0.377 0.000 0.982 64 E CA 0.700 56.944 56.400 -0.261 0.000 0.803 64 E CB -0.076 29.523 29.700 -0.168 0.000 0.755 64 E HN 0.449 nan 8.360 nan 0.000 0.453 65 M N 0.833 120.179 119.600 -0.423 0.000 2.082 65 M HA -0.229 4.252 4.480 0.002 0.000 0.258 65 M C 1.927 177.609 176.300 -1.031 0.000 1.069 65 M CA 1.408 56.324 55.300 -0.641 0.000 1.102 65 M CB -0.006 32.252 32.600 -0.570 0.000 1.336 65 M HN 0.108 nan 8.290 nan 0.000 0.404 66 L N 0.904 121.664 121.223 -0.772 0.000 2.042 66 L HA -0.267 4.074 4.340 0.002 0.000 0.210 66 L C 2.217 178.709 176.870 -0.630 0.000 1.076 66 L CA 1.942 56.372 54.840 -0.684 0.000 0.749 66 L CB -1.507 40.343 42.059 -0.349 0.000 0.893 66 L HN 0.387 nan 8.230 nan 0.000 0.432 67 D N -0.735 119.283 120.400 -0.637 0.000 2.123 67 D HA -0.158 4.483 4.640 0.002 0.000 0.196 67 D C 2.098 178.157 176.300 -0.401 0.000 0.992 67 D CA 1.367 55.011 54.000 -0.594 0.000 0.833 67 D CB -0.077 40.386 40.800 -0.563 0.000 0.954 67 D HN 0.385 nan 8.370 nan 0.000 0.455 68 G N 0.068 108.609 108.800 -0.432 0.000 2.446 68 G HA2 -0.275 3.687 3.960 0.002 0.000 0.217 68 G HA3 -0.275 3.687 3.960 0.002 0.000 0.217 68 G C 1.470 176.262 174.900 -0.180 0.000 1.168 68 G CA 0.533 45.458 45.100 -0.293 0.000 0.771 68 G HN 0.183 nan 8.290 nan 0.000 0.551 69 F N 0.897 120.585 119.950 -0.437 0.000 2.095 69 F HA -0.009 4.519 4.527 0.002 0.000 0.298 69 F C 2.662 178.388 175.800 -0.123 0.000 1.104 69 F CA 1.012 58.681 58.000 -0.552 0.000 1.232 69 F CB -1.127 37.522 39.000 -0.585 0.000 0.987 69 F HN 0.068 nan 8.300 nan 0.000 0.475 70 R N -0.013 120.505 120.500 0.030 0.000 2.113 70 R HA -0.194 4.147 4.340 0.002 0.000 0.244 70 R C 2.138 178.455 176.300 0.029 0.000 1.142 70 R CA 2.277 58.370 56.100 -0.011 0.000 0.953 70 R CB -0.657 29.537 30.300 -0.176 0.000 0.860 70 R HN 0.245 nan 8.270 nan 0.000 0.438 71 T N 0.304 114.857 114.554 -0.003 0.000 2.746 71 T HA -0.126 4.226 4.350 0.002 0.000 0.267 71 T C 1.717 176.471 174.700 0.090 0.000 1.039 71 T CA 1.410 63.521 62.100 0.019 0.000 1.142 71 T CB -0.217 68.642 68.868 -0.014 0.000 0.866 71 T HN 0.469 nan 8.240 nan 0.000 0.444 72 A N 1.018 123.953 122.820 0.190 0.000 1.898 72 A HA 0.037 4.358 4.320 0.002 0.000 0.216 72 A C 2.156 179.964 177.584 0.373 0.000 1.181 72 A CA 1.002 53.213 52.037 0.290 0.000 0.620 72 A CB -0.714 18.643 19.000 0.595 0.000 0.819 72 A HN 0.318 nan 8.150 nan 0.000 0.442 73 L N 0.137 121.608 121.223 0.413 0.000 1.971 73 L HA -0.198 4.143 4.340 0.002 0.000 0.215 73 L C 2.468 179.530 176.870 0.320 0.000 1.072 73 L CA 1.822 56.907 54.840 0.409 0.000 0.758 73 L CB -0.919 41.281 42.059 0.235 0.000 0.889 73 L HN 0.426 nan 8.230 nan 0.000 0.433 74 I N -1.418 119.258 120.570 0.176 0.000 2.185 74 I HA -0.463 3.708 4.170 0.002 0.000 0.246 74 I C 2.833 178.992 176.117 0.070 0.000 1.088 74 I CA 1.551 62.914 61.300 0.105 0.000 1.347 74 I CB -0.535 37.495 38.000 0.050 0.000 1.041 74 I HN 0.517 nan 8.210 nan 0.000 0.415 75 C N 1.019 120.338 119.300 0.032 0.000 2.418 75 C HA -0.230 4.231 4.460 0.002 0.000 0.280 75 C C 2.931 177.873 174.990 -0.079 0.000 1.223 75 C CA 1.312 60.290 59.018 -0.067 0.000 1.736 75 C CB -1.242 26.398 27.740 -0.166 0.000 2.056 75 C HN 0.477 nan 8.230 nan 0.000 0.459 76 H N 0.507 119.603 119.070 0.044 0.000 2.289 76 H HA -0.167 4.390 4.556 0.001 0.000 0.296 76 H C 2.337 177.573 175.328 -0.153 0.000 1.091 76 H CA 2.103 58.128 56.048 -0.039 0.000 1.274 76 H CB -1.149 28.633 29.762 0.033 0.000 1.364 76 H HN 0.628 nan 8.280 nan 0.000 0.490 77 L N 0.618 121.860 121.223 0.033 0.000 1.978 77 L HA -0.262 4.079 4.340 0.002 0.000 0.218 77 L C 2.664 179.493 176.870 -0.068 0.000 1.075 77 L CA 2.014 56.809 54.840 -0.076 0.000 0.767 77 L CB -0.574 41.544 42.059 0.098 0.000 0.890 77 L HN 0.244 nan 8.230 nan 0.000 0.434 78 A N -0.849 121.957 122.820 -0.024 0.000 1.940 78 A HA -0.210 4.111 4.320 0.002 0.000 0.219 78 A C 2.189 179.745 177.584 -0.047 0.000 1.176 78 A CA 2.313 54.332 52.037 -0.030 0.000 0.631 78 A CB -1.144 17.844 19.000 -0.020 0.000 0.814 78 A HN 0.609 nan 8.150 nan 0.000 0.446 79 T N 0.129 114.651 114.554 -0.055 0.000 2.788 79 T HA -0.147 4.204 4.350 0.002 0.000 0.268 79 T C 1.920 176.578 174.700 -0.070 0.000 1.044 79 T CA 1.778 63.845 62.100 -0.056 0.000 1.139 79 T CB -0.307 68.533 68.868 -0.046 0.000 0.867 79 T HN 0.486 nan 8.240 nan 0.000 0.454 80 M N 0.901 120.438 119.600 -0.105 0.000 2.123 80 M HA 0.041 4.522 4.480 0.002 0.000 0.263 80 M C 2.945 179.191 176.300 -0.090 0.000 1.069 80 M CA 1.437 56.662 55.300 -0.125 0.000 1.133 80 M CB -0.555 31.916 32.600 -0.214 0.000 1.356 80 M HN 0.284 nan 8.290 nan 0.000 0.415 81 A N 0.524 123.296 122.820 -0.080 0.000 1.917 81 A HA -0.220 4.101 4.320 0.002 0.000 0.219 81 A C 1.936 179.494 177.584 -0.045 0.000 1.182 81 A CA 2.033 54.038 52.037 -0.054 0.000 0.633 81 A CB -0.794 18.182 19.000 -0.039 0.000 0.819 81 A HN 0.559 nan 8.150 nan 0.000 0.448 82 E N -1.292 118.881 120.200 -0.045 0.000 2.106 82 E HA -0.191 4.160 4.350 0.002 0.000 0.192 82 E C 2.313 178.888 176.600 -0.041 0.000 0.984 82 E CA 1.039 57.416 56.400 -0.039 0.000 0.806 82 E CB -0.094 29.584 29.700 -0.036 0.000 0.750 82 E HN 0.448 nan 8.360 nan 0.000 0.458 83 R N 1.277 121.748 120.500 -0.048 0.000 2.081 83 R HA -0.104 4.237 4.340 0.002 0.000 0.235 83 R C 1.945 178.218 176.300 -0.045 0.000 1.131 83 R CA 1.753 57.825 56.100 -0.047 0.000 0.960 83 R CB -0.837 29.432 30.300 -0.053 0.000 0.856 83 R HN 0.148 nan 8.270 nan 0.000 0.436 84 A N -0.235 122.558 122.820 -0.046 0.000 1.865 84 A HA -0.139 4.182 4.320 0.002 0.000 0.217 84 A C 2.364 179.927 177.584 -0.035 0.000 1.191 84 A CA 2.045 54.058 52.037 -0.040 0.000 0.623 84 A CB -0.976 18.001 19.000 -0.039 0.000 0.826 84 A HN 0.181 nan 8.150 nan 0.000 0.444 85 V N 0.043 119.937 119.914 -0.033 0.000 2.469 85 V HA -0.322 3.799 4.120 0.002 0.000 0.251 85 V C 2.558 178.630 176.094 -0.037 0.000 1.064 85 V CA 2.258 64.540 62.300 -0.030 0.000 1.066 85 V CB -0.988 30.820 31.823 -0.026 0.000 0.667 85 V HN 0.654 nan 8.190 nan 0.000 0.461 86 Q N -0.525 119.250 119.800 -0.041 0.000 2.224 86 Q HA -0.014 4.327 4.340 0.002 0.000 0.203 86 Q C 1.898 177.864 176.000 -0.056 0.000 0.970 86 Q CA 1.027 56.801 55.803 -0.049 0.000 0.865 86 Q CB -0.084 28.626 28.738 -0.046 0.000 0.922 86 Q HN 0.544 nan 8.270 nan 0.000 0.445 87 L N -0.847 120.348 121.223 -0.048 0.000 2.612 87 L HA 0.174 4.515 4.340 0.002 0.000 0.230 87 L C 0.989 177.833 176.870 -0.044 0.000 1.140 87 L CA 0.385 55.196 54.840 -0.047 0.000 0.896 87 L CB 0.071 42.107 42.059 -0.038 0.000 1.065 87 L HN 0.427 nan 8.230 nan 0.000 0.447 88 G N -0.541 108.233 108.800 -0.043 0.000 2.176 88 G HA2 -0.219 3.742 3.960 0.002 0.000 0.232 88 G HA3 -0.219 3.742 3.960 0.002 0.000 0.232 88 G C 0.582 175.472 174.900 -0.017 0.000 0.986 88 G CA -0.179 44.902 45.100 -0.032 0.000 0.643 88 G HN 0.495 nan 8.290 nan 0.000 0.522 89 G N -1.152 107.637 108.800 -0.019 0.000 2.508 89 G HA2 0.608 4.569 3.960 0.002 0.000 0.278 89 G HA3 0.608 4.569 3.960 0.002 0.000 0.278 89 G C -0.411 174.482 174.900 -0.012 0.000 1.389 89 G CA 0.172 45.263 45.100 -0.014 0.000 1.050 89 G HN 1.024 nan 8.290 nan 0.000 0.522 90 V N 0.313 120.221 119.914 -0.010 0.000 2.483 90 V HA 0.588 4.709 4.120 0.002 0.000 0.297 90 V C 0.447 176.535 176.094 -0.010 0.000 1.027 90 V CA -0.794 61.501 62.300 -0.008 0.000 0.855 90 V CB 1.133 32.955 31.823 -0.002 0.000 0.995 90 V HN 1.053 nan 8.190 nan 0.000 0.424 91 A N 6.526 129.339 122.820 -0.012 0.000 2.450 91 A HA 0.670 4.992 4.320 0.002 0.000 0.255 91 A C -0.399 177.182 177.584 -0.006 0.000 1.096 91 A CA 0.003 52.032 52.037 -0.013 0.000 0.778 91 A CB -0.019 18.971 19.000 -0.016 0.000 1.031 91 A HN 0.810 nan 8.150 nan 0.000 0.494 92 L N 3.130 124.350 121.223 -0.005 0.000 2.294 92 L HA 0.599 4.940 4.340 0.002 0.000 0.283 92 L C 0.925 177.799 176.870 0.006 0.000 1.015 92 L CA -0.124 54.717 54.840 0.002 0.000 0.831 92 L CB 1.748 43.809 42.059 0.003 0.000 1.217 92 L HN 0.870 nan 8.230 nan 0.000 0.420 93 G N 0.732 109.538 108.800 0.010 0.000 4.658 93 G HA2 0.110 4.071 3.960 0.002 0.000 0.279 93 G HA3 0.110 4.071 3.960 0.002 0.000 0.279 93 G C 0.255 175.166 174.900 0.020 0.000 0.997 93 G CA -0.052 45.058 45.100 0.016 0.000 0.765 93 G HN 0.510 nan 8.290 nan 0.000 0.442 94 T N -2.457 112.108 114.554 0.018 0.000 2.882 94 T HA 0.360 4.711 4.350 0.002 0.000 0.287 94 T C 1.658 176.372 174.700 0.024 0.000 1.014 94 T CA 0.487 62.599 62.100 0.020 0.000 1.049 94 T CB 1.558 70.436 68.868 0.018 0.000 1.001 94 T HN -0.111 nan 8.240 nan 0.000 0.525 95 T N 1.729 116.299 114.554 0.027 0.000 2.665 95 T HA -0.198 4.153 4.350 0.002 0.000 0.268 95 T C 2.301 177.018 174.700 0.028 0.000 1.035 95 T CA 1.790 63.908 62.100 0.031 0.000 1.151 95 T CB -0.380 68.508 68.868 0.033 0.000 0.862 95 T HN 0.786 nan 8.240 nan 0.000 0.438 96 Q N 1.198 121.013 119.800 0.025 0.000 2.061 96 Q HA -0.084 4.257 4.340 0.002 0.000 0.204 96 Q C 2.506 178.519 176.000 0.022 0.000 0.984 96 Q CA 1.308 57.125 55.803 0.023 0.000 0.846 96 Q CB -1.486 27.264 28.738 0.020 0.000 0.902 96 Q HN 0.453 nan 8.270 nan 0.000 0.421 97 V N 1.778 121.704 119.914 0.020 0.000 2.343 97 V HA -0.229 3.892 4.120 0.002 0.000 0.247 97 V C 2.557 178.664 176.094 0.022 0.000 1.051 97 V CA 1.402 63.714 62.300 0.019 0.000 1.036 97 V CB -0.540 31.293 31.823 0.017 0.000 0.654 97 V HN 0.241 nan 8.190 nan 0.000 0.451 98 I N 0.474 121.059 120.570 0.025 0.000 2.179 98 I HA -0.218 3.953 4.170 0.002 0.000 0.242 98 I C 2.428 178.563 176.117 0.030 0.000 1.088 98 I CA 1.581 62.899 61.300 0.029 0.000 1.357 98 I CB -1.699 36.320 38.000 0.032 0.000 1.051 98 I HN 0.474 nan 8.210 nan 0.000 0.409 99 N N 1.589 120.307 118.700 0.030 0.000 2.000 99 N HA -0.224 4.517 4.740 0.002 0.000 0.198 99 N C 1.802 177.329 175.510 0.028 0.000 1.057 99 N CA 2.781 55.850 53.050 0.032 0.000 0.858 99 N CB -0.039 38.467 38.487 0.031 0.000 1.057 99 N HN 0.401 nan 8.380 nan 0.000 0.423 100 S N -0.789 114.925 115.700 0.024 0.000 2.603 100 S HA 0.073 4.544 4.470 0.002 0.000 0.229 100 S C 0.961 175.573 174.600 0.020 0.000 0.972 100 S CA 0.510 58.723 58.200 0.021 0.000 0.935 100 S CB 0.057 63.268 63.200 0.018 0.000 0.769 100 S HN 0.370 nan 8.310 nan 0.000 0.536 101 K N 0.378 120.791 120.400 0.022 0.000 2.586 101 K HA 0.147 4.468 4.320 0.002 0.000 0.198 101 K C -0.075 176.539 176.600 0.023 0.000 1.170 101 K CA -0.035 56.264 56.287 0.020 0.000 1.069 101 K CB 1.094 33.605 32.500 0.018 0.000 0.944 101 K HN 0.262 nan 8.250 nan 0.000 0.572 102 T N 2.822 117.392 114.554 0.025 0.000 2.851 102 T HA 0.160 4.511 4.350 0.002 0.000 0.298 102 T C -1.760 172.954 174.700 0.024 0.000 0.977 102 T CA -1.388 60.728 62.100 0.026 0.000 1.126 102 T CB 0.788 69.674 68.868 0.030 0.000 0.916 102 T HN 0.001 nan 8.240 nan 0.000 0.529 103 P HA 0.246 nan 4.420 nan 0.000 0.257 103 P C -0.410 176.900 177.300 0.017 0.000 1.325 103 P CA -0.010 63.100 63.100 0.017 0.000 0.850 103 P CB 0.103 31.811 31.700 0.014 0.000 1.324 104 L N 0.119 121.355 121.223 0.022 0.000 2.307 104 L HA 0.405 4.746 4.340 0.002 0.000 0.284 104 L C 0.822 177.721 176.870 0.049 0.000 1.023 104 L CA -1.123 53.736 54.840 0.032 0.000 0.810 104 L CB 1.919 43.993 42.059 0.026 0.000 1.231 104 L HN -0.161 nan 8.230 nan 0.000 0.423 105 K N 1.675 122.107 120.400 0.053 0.000 2.440 105 K HA 0.031 4.352 4.320 0.002 0.000 0.270 105 K C 0.301 176.949 176.600 0.080 0.000 0.980 105 K CA -0.064 56.255 56.287 0.053 0.000 0.953 105 K CB 0.817 33.340 32.500 0.039 0.000 0.925 105 K HN 0.591 nan 8.250 nan 0.000 0.497 106 S N 2.487 118.229 115.700 0.070 0.000 2.560 106 S HA -0.051 4.420 4.470 0.002 0.000 0.284 106 S C -0.762 173.914 174.600 0.126 0.000 1.327 106 S CA -0.363 57.896 58.200 0.099 0.000 1.055 106 S CB 0.117 63.362 63.200 0.074 0.000 0.868 106 S HN 0.454 nan 8.310 nan 0.000 0.506 107 Y N 5.020 125.354 120.300 0.056 0.000 2.319 107 Y HA 0.363 4.914 4.550 0.002 0.000 0.328 107 Y C -1.981 173.961 175.900 0.070 0.000 1.133 107 Y CA -1.924 56.218 58.100 0.070 0.000 1.265 107 Y CB 0.618 39.132 38.460 0.090 0.000 1.218 107 Y HN 0.552 nan 8.280 nan 0.000 0.508 108 P HA -0.029 nan 4.420 nan 0.000 0.260 108 P C -0.411 176.897 177.300 0.013 0.000 1.207 108 P CA 0.389 63.367 63.100 -0.202 0.000 0.780 108 P CB 0.367 31.839 31.700 -0.380 0.000 0.789 109 L N 3.025 124.301 121.223 0.088 0.000 2.645 109 L HA 0.045 4.386 4.340 0.002 0.000 0.234 109 L C 1.160 178.103 176.870 0.121 0.000 1.165 109 L CA 1.214 56.142 54.840 0.147 0.000 0.944 109 L CB -0.849 41.289 42.059 0.131 0.000 1.149 109 L HN 0.356 nan 8.230 nan 0.000 0.446 110 D N -1.406 119.043 120.400 0.081 0.000 2.531 110 D HA 0.046 4.687 4.640 0.002 0.000 0.263 110 D C 0.984 177.383 176.300 0.166 0.000 1.057 110 D CA -0.208 53.866 54.000 0.124 0.000 0.909 110 D CB -0.207 40.637 40.800 0.073 0.000 1.236 110 D HN 0.197 nan 8.370 nan 0.000 0.494 111 I N -1.025 119.547 120.570 0.003 0.000 2.948 111 I HA 0.185 4.356 4.170 0.002 0.000 0.290 111 I C 0.216 176.276 176.117 -0.095 0.000 1.226 111 I CA 0.102 61.354 61.300 -0.080 0.000 1.413 111 I CB 0.544 38.338 38.000 -0.343 0.000 1.352 111 I HN -0.055 nan 8.210 nan 0.000 0.597 112 H N 1.246 120.288 119.070 -0.046 0.000 1.955 112 H HA 0.139 4.696 4.556 0.002 0.000 0.196 112 H C 0.565 176.002 175.328 0.181 0.000 0.891 112 H CA 0.033 56.170 56.048 0.149 0.000 1.001 112 H CB -0.237 29.586 29.762 0.101 0.000 1.195 112 H HN 0.709 nan 8.280 nan 0.000 0.384 113 N N 1.868 120.690 118.700 0.204 0.000 2.098 113 N HA -0.131 4.610 4.740 0.002 0.000 0.268 113 N C 1.356 176.992 175.510 0.211 0.000 1.238 113 N CA 0.499 53.642 53.050 0.155 0.000 0.822 113 N CB 0.840 39.375 38.487 0.079 0.000 1.063 113 N HN 0.075 nan 8.380 nan 0.000 0.471 114 V N 3.417 123.455 119.914 0.206 0.000 2.261 114 V HA -0.234 3.888 4.120 0.002 0.000 0.246 114 V C 2.453 178.652 176.094 0.175 0.000 1.047 114 V CA 1.592 64.027 62.300 0.225 0.000 1.015 114 V CB -0.524 31.402 31.823 0.171 0.000 0.642 114 V HN 0.665 nan 8.190 nan 0.000 0.446 115 Q N -0.335 119.531 119.800 0.110 0.000 2.135 115 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 115 Q C 2.045 178.089 176.000 0.073 0.000 0.981 115 Q CA 1.766 57.616 55.803 0.078 0.000 0.856 115 Q CB -0.571 28.198 28.738 0.051 0.000 0.902 115 Q HN 0.636 nan 8.270 nan 0.000 0.425 116 D N -0.149 120.279 120.400 0.047 0.000 2.092 116 D HA -0.158 4.483 4.640 0.002 0.000 0.193 116 D C 1.888 178.186 176.300 -0.003 0.000 0.994 116 D CA 1.108 55.093 54.000 -0.025 0.000 0.828 116 D CB -0.293 40.437 40.800 -0.116 0.000 0.963 116 D HN 0.357 nan 8.370 nan 0.000 0.450 117 H N -0.353 118.785 119.070 0.113 0.000 2.353 117 H HA -0.064 4.493 4.556 0.002 0.000 0.300 117 H C 2.220 177.649 175.328 0.168 0.000 1.090 117 H CA 0.626 56.792 56.048 0.196 0.000 1.327 117 H CB -0.298 29.584 29.762 0.198 0.000 1.383 117 H HN 0.101 nan 8.280 nan 0.000 0.508 118 L N 1.246 122.606 121.223 0.228 0.000 2.012 118 L HA -0.192 4.149 4.340 0.002 0.000 0.210 118 L C 2.465 179.409 176.870 0.122 0.000 1.073 118 L CA 1.663 56.584 54.840 0.135 0.000 0.748 118 L CB -0.506 41.604 42.059 0.085 0.000 0.891 118 L HN 0.116 nan 8.230 nan 0.000 0.431 119 K N -0.949 119.512 120.400 0.102 0.000 2.026 119 K HA -0.168 4.153 4.320 0.002 0.000 0.208 119 K C 2.043 178.704 176.600 0.101 0.000 1.048 119 K CA 1.253 57.587 56.287 0.079 0.000 0.929 119 K CB -0.149 32.378 32.500 0.045 0.000 0.713 119 K HN 0.244 nan 8.250 nan 0.000 0.439 120 E N 0.968 121.239 120.200 0.118 0.000 2.051 120 E HA -0.173 4.178 4.350 0.002 0.000 0.192 120 E C 2.162 178.944 176.600 0.303 0.000 0.991 120 E CA 1.086 57.572 56.400 0.145 0.000 0.799 120 E CB -0.228 29.485 29.700 0.022 0.000 0.748 120 E HN 0.297 nan 8.360 nan 0.000 0.449 121 L N 0.529 121.967 121.223 0.359 0.000 2.017 121 L HA -0.160 4.181 4.340 0.002 0.000 0.208 121 L C 2.625 179.659 176.870 0.274 0.000 1.073 121 L CA 1.123 56.166 54.840 0.338 0.000 0.745 121 L CB -0.628 41.549 42.059 0.196 0.000 0.894 121 L HN 0.063 nan 8.230 nan 0.000 0.432 122 A N 0.137 123.050 122.820 0.156 0.000 1.927 122 A HA -0.299 4.022 4.320 0.002 0.000 0.220 122 A C 1.912 179.589 177.584 0.156 0.000 1.185 122 A CA 2.384 54.494 52.037 0.123 0.000 0.639 122 A CB -0.665 18.389 19.000 0.089 0.000 0.820 122 A HN 0.406 nan 8.150 nan 0.000 0.451 123 D N -0.558 119.929 120.400 0.145 0.000 2.078 123 D HA -0.136 4.506 4.640 0.002 0.000 0.193 123 D C 2.282 178.657 176.300 0.125 0.000 0.990 123 D CA 1.380 55.449 54.000 0.115 0.000 0.827 123 D CB -0.412 40.442 40.800 0.090 0.000 0.975 123 D HN 0.424 nan 8.370 nan 0.000 0.451 124 R N 0.044 120.642 120.500 0.163 0.000 2.091 124 R HA -0.164 4.177 4.340 0.002 0.000 0.238 124 R C 2.393 178.723 176.300 0.050 0.000 1.136 124 R CA 0.850 57.016 56.100 0.110 0.000 0.959 124 R CB -1.089 29.297 30.300 0.143 0.000 0.856 124 R HN 0.354 nan 8.270 nan 0.000 0.437 125 Y N 1.455 121.752 120.300 -0.004 0.000 2.181 125 Y HA -0.141 4.411 4.550 0.003 0.000 0.288 125 Y C 2.758 178.623 175.900 -0.057 0.000 1.146 125 Y CA 1.314 59.382 58.100 -0.053 0.000 1.164 125 Y CB -0.629 37.812 38.460 -0.032 0.000 0.982 125 Y HN 0.140 nan 8.280 nan 0.000 0.515 126 A N -0.060 122.840 122.820 0.135 0.000 1.883 126 A HA -0.217 4.104 4.320 0.002 0.000 0.217 126 A C 2.140 179.733 177.584 0.016 0.000 1.186 126 A CA 2.016 54.093 52.037 0.066 0.000 0.624 126 A CB -1.059 17.982 19.000 0.069 0.000 0.822 126 A HN 0.362 nan 8.150 nan 0.000 0.444 127 I N -0.284 120.292 120.570 0.010 0.000 2.099 127 I HA -0.231 3.940 4.170 0.002 0.000 0.239 127 I C 2.488 178.579 176.117 -0.042 0.000 1.066 127 I CA 1.478 62.772 61.300 -0.010 0.000 1.324 127 I CB -0.591 37.406 38.000 -0.006 0.000 1.037 127 I HN 0.155 nan 8.210 nan 0.000 0.401 128 V N 0.578 120.432 119.914 -0.101 0.000 2.343 128 V HA -0.279 3.842 4.120 0.002 0.000 0.247 128 V C 2.625 178.638 176.094 -0.135 0.000 1.051 128 V CA 1.771 63.974 62.300 -0.162 0.000 1.036 128 V CB -1.459 30.136 31.823 -0.380 0.000 0.654 128 V HN 0.507 nan 8.190 nan 0.000 0.451 129 A N 0.840 123.583 122.820 -0.128 0.000 1.865 129 A HA -0.242 4.079 4.320 0.002 0.000 0.217 129 A C 2.102 179.654 177.584 -0.053 0.000 1.191 129 A CA 2.177 54.156 52.037 -0.095 0.000 0.623 129 A CB -0.736 18.230 19.000 -0.056 0.000 0.826 129 A HN 0.592 nan 8.150 nan 0.000 0.444 130 N N 0.217 118.898 118.700 -0.033 0.000 2.120 130 N HA -0.154 4.587 4.740 0.002 0.000 0.188 130 N C 1.513 177.013 175.510 -0.016 0.000 1.024 130 N CA 1.556 54.594 53.050 -0.021 0.000 0.852 130 N CB -0.523 37.958 38.487 -0.010 0.000 1.003 130 N HN 0.600 nan 8.380 nan 0.000 0.424 131 D N 0.988 121.380 120.400 -0.012 0.000 2.078 131 D HA -0.101 4.540 4.640 0.002 0.000 0.193 131 D C 1.932 178.237 176.300 0.008 0.000 0.990 131 D CA 0.619 54.619 54.000 0.000 0.000 0.827 131 D CB -0.391 40.413 40.800 0.007 0.000 0.975 131 D HN -0.005 nan 8.370 nan 0.000 0.451 132 V N 0.679 120.608 119.914 0.026 0.000 2.490 132 V HA -0.191 3.930 4.120 0.002 0.000 0.250 132 V C 2.639 178.731 176.094 -0.003 0.000 1.061 132 V CA 2.285 64.610 62.300 0.041 0.000 1.064 132 V CB -0.482 31.416 31.823 0.126 0.000 0.670 132 V HN 0.185 nan 8.190 nan 0.000 0.461 133 R N -0.288 120.201 120.500 -0.019 0.000 2.096 133 R HA -0.160 4.181 4.340 0.002 0.000 0.235 133 R C 2.343 178.627 176.300 -0.027 0.000 1.127 133 R CA 1.868 57.948 56.100 -0.033 0.000 0.968 133 R CB -0.179 30.097 30.300 -0.040 0.000 0.861 133 R HN 0.512 nan 8.270 nan 0.000 0.440 134 K N -0.266 120.123 120.400 -0.019 0.000 2.031 134 K HA 0.014 4.335 4.320 0.002 0.000 0.205 134 K C 2.094 178.684 176.600 -0.017 0.000 1.049 134 K CA 1.080 57.357 56.287 -0.016 0.000 0.939 134 K CB -0.145 32.348 32.500 -0.011 0.000 0.717 134 K HN 0.187 nan 8.250 nan 0.000 0.438 135 A N 1.760 124.572 122.820 -0.014 0.000 2.042 135 A HA -0.214 4.107 4.320 0.002 0.000 0.222 135 A C 2.057 179.626 177.584 -0.025 0.000 1.167 135 A CA 1.457 53.484 52.037 -0.017 0.000 0.649 135 A CB -0.891 18.100 19.000 -0.015 0.000 0.809 135 A HN 0.237 nan 8.150 nan 0.000 0.457 136 I N -0.619 119.934 120.570 -0.028 0.000 2.208 136 I HA -0.254 3.917 4.170 0.002 0.000 0.245 136 I C 2.679 178.779 176.117 -0.027 0.000 1.097 136 I CA 1.287 62.568 61.300 -0.032 0.000 1.363 136 I CB -0.734 37.245 38.000 -0.035 0.000 1.051 136 I HN 0.412 nan 8.210 nan 0.000 0.413 137 G N 1.202 109.988 108.800 -0.024 0.000 2.404 137 G HA2 -0.234 3.727 3.960 0.002 0.000 0.215 137 G HA3 -0.234 3.727 3.960 0.002 0.000 0.215 137 G C 1.374 176.262 174.900 -0.019 0.000 1.174 137 G CA 0.699 45.786 45.100 -0.021 0.000 0.780 137 G HN 0.633 nan 8.290 nan 0.000 0.537 138 E N 0.618 120.807 120.200 -0.018 0.000 2.526 138 E HA 0.337 4.688 4.350 0.002 0.000 0.198 138 E C 0.884 177.473 176.600 -0.018 0.000 1.091 138 E CA 0.174 56.564 56.400 -0.016 0.000 0.880 138 E CB -0.015 29.677 29.700 -0.014 0.000 0.873 138 E HN 0.273 nan 8.360 nan 0.000 0.527 139 A N 1.375 124.182 122.820 -0.022 0.000 2.279 139 A HA 0.274 4.595 4.320 0.002 0.000 0.306 139 A C 0.339 177.910 177.584 -0.023 0.000 1.300 139 A CA -0.719 51.303 52.037 -0.025 0.000 0.925 139 A CB 0.860 19.842 19.000 -0.031 0.000 1.152 139 A HN -0.003 nan 8.150 nan 0.000 0.544 140 K N 1.039 121.427 120.400 -0.021 0.000 2.186 140 K HA 0.006 4.327 4.320 0.002 0.000 0.202 140 K C 0.334 176.922 176.600 -0.020 0.000 1.052 140 K CA 0.756 57.032 56.287 -0.019 0.000 0.965 140 K CB 0.056 32.547 32.500 -0.016 0.000 0.746 140 K HN 0.782 nan 8.250 nan 0.000 0.457 141 D N 1.122 121.509 120.400 -0.023 0.000 2.358 141 D HA -0.033 4.608 4.640 0.002 0.000 0.258 141 D C 0.310 176.595 176.300 -0.025 0.000 1.223 141 D CA 0.162 54.148 54.000 -0.024 0.000 0.886 141 D CB 0.583 41.367 40.800 -0.027 0.000 1.120 141 D HN 0.006 nan 8.370 nan 0.000 0.482 142 D N 3.389 123.775 120.400 -0.022 0.000 2.127 142 D HA -0.207 4.434 4.640 0.002 0.000 0.190 142 D C 1.047 177.333 176.300 -0.025 0.000 1.000 142 D CA 1.246 55.233 54.000 -0.022 0.000 0.839 142 D CB 0.086 40.874 40.800 -0.019 0.000 0.955 142 D HN 0.565 nan 8.370 nan 0.000 0.446 143 D N 0.094 120.479 120.400 -0.025 0.000 2.106 143 D HA -0.120 4.521 4.640 0.002 0.000 0.191 143 D C 2.094 178.375 176.300 -0.031 0.000 0.997 143 D CA 1.407 55.391 54.000 -0.027 0.000 0.834 143 D CB -0.733 40.051 40.800 -0.028 0.000 0.956 143 D HN 0.170 nan 8.370 nan 0.000 0.448 144 T N 0.528 115.061 114.554 -0.035 0.000 2.803 144 T HA -0.113 4.238 4.350 0.002 0.000 0.269 144 T C 1.937 176.611 174.700 -0.043 0.000 1.052 144 T CA 1.381 63.455 62.100 -0.042 0.000 1.136 144 T CB -0.259 68.584 68.868 -0.043 0.000 0.864 144 T HN 0.223 nan 8.240 nan 0.000 0.467 145 A N 1.513 124.311 122.820 -0.036 0.000 1.898 145 A HA -0.127 4.194 4.320 0.002 0.000 0.216 145 A C 2.077 179.639 177.584 -0.036 0.000 1.181 145 A CA 2.012 54.028 52.037 -0.036 0.000 0.620 145 A CB -0.852 18.130 19.000 -0.030 0.000 0.819 145 A HN 0.529 nan 8.150 nan 0.000 0.442 146 D N -0.146 120.235 120.400 -0.031 0.000 2.104 146 D HA -0.153 4.488 4.640 0.002 0.000 0.194 146 D C 1.750 178.034 176.300 -0.026 0.000 0.994 146 D CA 1.589 55.573 54.000 -0.026 0.000 0.830 146 D CB -0.216 40.571 40.800 -0.021 0.000 0.959 146 D HN 0.468 nan 8.370 nan 0.000 0.452 147 I N 0.088 120.640 120.570 -0.030 0.000 2.194 147 I HA -0.277 3.894 4.170 0.002 0.000 0.246 147 I C 2.238 178.327 176.117 -0.046 0.000 1.093 147 I CA 0.861 62.144 61.300 -0.028 0.000 1.355 147 I CB -0.272 37.700 38.000 -0.045 0.000 1.046 147 I HN 0.194 nan 8.210 nan 0.000 0.413 148 L N -0.265 120.918 121.223 -0.066 0.000 2.156 148 L HA -0.138 4.203 4.340 0.002 0.000 0.208 148 L C 2.564 179.388 176.870 -0.077 0.000 1.095 148 L CA 1.175 55.965 54.840 -0.085 0.000 0.770 148 L CB -0.846 41.170 42.059 -0.072 0.000 0.914 148 L HN 0.232 nan 8.230 nan 0.000 0.439 149 T N 0.084 114.602 114.554 -0.060 0.000 2.746 149 T HA -0.151 4.201 4.350 0.002 0.000 0.267 149 T C 2.087 176.743 174.700 -0.074 0.000 1.039 149 T CA 1.306 63.370 62.100 -0.061 0.000 1.142 149 T CB -0.223 68.618 68.868 -0.044 0.000 0.866 149 T HN 0.428 nan 8.240 nan 0.000 0.444 150 A N 1.568 124.359 122.820 -0.047 0.000 1.902 150 A HA 0.126 4.447 4.320 0.002 0.000 0.217 150 A C 2.655 180.153 177.584 -0.144 0.000 1.181 150 A CA 1.905 53.934 52.037 -0.014 0.000 0.623 150 A CB -1.160 17.891 19.000 0.084 0.000 0.818 150 A HN 0.510 nan 8.150 nan 0.000 0.443 151 A N -0.854 121.804 122.820 -0.270 0.000 1.877 151 A HA -0.101 4.221 4.320 0.002 0.000 0.216 151 A C 2.507 179.861 177.584 -0.383 0.000 1.186 151 A CA 2.221 53.871 52.037 -0.646 0.000 0.620 151 A CB -1.056 17.739 19.000 -0.341 0.000 0.822 151 A HN 0.606 nan 8.150 nan 0.000 0.443 152 S N -0.705 114.876 115.700 -0.199 0.000 2.359 152 S HA -0.246 4.225 4.470 0.002 0.000 0.224 152 S C 2.189 176.659 174.600 -0.217 0.000 1.035 152 S CA 1.804 59.907 58.200 -0.161 0.000 1.018 152 S CB -0.381 62.758 63.200 -0.101 0.000 0.876 152 S HN 0.554 nan 8.310 nan 0.000 0.448 153 R N 0.688 121.072 120.500 -0.194 0.000 2.119 153 R HA -0.134 4.207 4.340 0.002 0.000 0.246 153 R C 1.825 177.960 176.300 -0.276 0.000 1.146 153 R CA 2.244 58.236 56.100 -0.181 0.000 0.962 153 R CB -0.430 29.799 30.300 -0.118 0.000 0.863 153 R HN 0.417 nan 8.270 nan 0.000 0.442 154 D N -0.583 119.572 120.400 -0.408 0.000 2.103 154 D HA -0.100 4.542 4.640 0.002 0.000 0.199 154 D C 1.782 177.399 176.300 -1.139 0.000 0.978 154 D CA 0.691 54.242 54.000 -0.748 0.000 0.829 154 D CB -0.103 40.284 40.800 -0.689 0.000 0.981 154 D HN 0.099 nan 8.370 nan 0.000 0.464 155 L N 1.207 121.969 121.223 -0.769 0.000 2.043 155 L HA -0.191 4.150 4.340 0.002 0.000 0.212 155 L C 1.685 178.373 176.870 -0.304 0.000 1.075 155 L CA 1.711 56.237 54.840 -0.523 0.000 0.752 155 L CB -0.938 40.922 42.059 -0.332 0.000 0.891 155 L HN 0.034 nan 8.230 nan 0.000 0.432 156 D N -0.546 119.703 120.400 -0.252 0.000 2.117 156 D HA -0.192 4.449 4.640 0.002 0.000 0.197 156 D C 2.193 178.454 176.300 -0.065 0.000 0.987 156 D CA 1.014 54.940 54.000 -0.123 0.000 0.829 156 D CB 0.031 40.760 40.800 -0.119 0.000 0.961 156 D HN 0.254 nan 8.370 nan 0.000 0.460 157 K N -0.010 120.298 120.400 -0.153 0.000 2.057 157 K HA -0.105 4.216 4.320 0.002 0.000 0.207 157 K C 2.193 178.766 176.600 -0.044 0.000 1.049 157 K CA 0.882 57.149 56.287 -0.034 0.000 0.931 157 K CB -0.256 32.165 32.500 -0.132 0.000 0.714 157 K HN 0.176 nan 8.250 nan 0.000 0.440 158 F N 0.715 120.413 119.950 -0.422 0.000 2.102 158 F HA -0.250 4.278 4.527 0.002 0.000 0.298 158 F C 2.384 177.934 175.800 -0.417 0.000 1.105 158 F CA 0.028 57.550 58.000 -0.797 0.000 1.239 158 F CB -0.307 38.036 39.000 -1.096 0.000 0.991 158 F HN 0.119 nan 8.300 nan 0.000 0.474 159 L N 0.515 121.749 121.223 0.018 0.000 2.013 159 L HA -0.256 4.085 4.340 0.002 0.000 0.212 159 L C 2.185 179.152 176.870 0.162 0.000 1.073 159 L CA 1.874 56.754 54.840 0.067 0.000 0.753 159 L CB -1.244 40.877 42.059 0.103 0.000 0.890 159 L HN 0.354 nan 8.230 nan 0.000 0.432 160 W N -0.235 121.074 121.300 0.015 0.000 2.318 160 W HA -0.289 4.372 4.660 0.001 0.000 0.313 160 W C 2.263 178.937 176.519 0.257 0.000 1.221 160 W CA 1.788 59.191 57.345 0.095 0.000 1.266 160 W CB -0.886 28.608 29.460 0.057 0.000 1.150 160 W HN 0.196 nan 8.180 nan 0.000 0.496 161 F N 0.584 120.424 119.950 -0.183 0.000 2.102 161 F HA -0.188 4.341 4.527 0.003 0.000 0.298 161 F C 2.433 178.146 175.800 -0.145 0.000 1.105 161 F CA 1.454 59.267 58.000 -0.312 0.000 1.239 161 F CB -1.439 37.544 39.000 -0.028 0.000 0.991 161 F HN -0.109 nan 8.300 nan 0.000 0.474 162 I N -0.219 120.433 120.570 0.137 0.000 2.127 162 I HA -0.314 3.857 4.170 0.002 0.000 0.241 162 I C 2.326 178.461 176.117 0.029 0.000 1.075 162 I CA 1.583 62.909 61.300 0.043 0.000 1.334 162 I CB -0.662 37.299 38.000 -0.064 0.000 1.040 162 I HN 0.160 nan 8.210 nan 0.000 0.405 163 E N 0.785 121.021 120.200 0.060 0.000 2.038 163 E HA -0.200 4.151 4.350 0.002 0.000 0.195 163 E C 2.253 178.884 176.600 0.052 0.000 1.000 163 E CA 1.764 58.210 56.400 0.077 0.000 0.803 163 E CB -0.136 29.646 29.700 0.137 0.000 0.750 163 E HN 0.363 nan 8.360 nan 0.000 0.448 164 S N 0.995 116.707 115.700 0.020 0.000 2.465 164 S HA -0.093 4.378 4.470 0.002 0.000 0.241 164 S C 1.367 175.928 174.600 -0.066 0.000 1.000 164 S CA 0.590 58.772 58.200 -0.030 0.000 0.964 164 S CB -0.139 62.954 63.200 -0.179 0.000 0.763 164 S HN 0.247 nan 8.310 nan 0.000 0.512 165 N N 0.630 119.289 118.700 -0.068 0.000 2.373 165 N HA 0.197 4.939 4.740 0.002 0.000 0.181 165 N C 0.097 175.594 175.510 -0.020 0.000 1.082 165 N CA 0.193 53.202 53.050 -0.068 0.000 0.885 165 N CB 0.223 38.658 38.487 -0.087 0.000 0.977 165 N HN 0.398 nan 8.380 nan 0.000 0.462 166 I N 2.973 123.545 120.570 0.004 0.000 2.452 166 I HA -0.013 4.159 4.170 0.002 0.000 0.287 166 I C 0.981 177.110 176.117 0.020 0.000 1.079 166 I CA -0.228 61.085 61.300 0.022 0.000 1.387 166 I CB 0.494 38.515 38.000 0.036 0.000 1.404 166 I HN 0.092 nan 8.210 nan 0.000 0.522 167 E N 0.000 120.211 120.200 0.018 0.000 2.725 167 E HA 0.000 4.351 4.350 0.002 0.000 0.291 167 E CA 0.000 56.410 56.400 0.016 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440