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 2yxh_1_A DATA FIRST_RESID 2 DATA SEQUENCE VERLLEIIER SLRKCPWLEK QSIETLLEAL ASEIEEVAEA VKKNDLANLE DATA SEQUENCE EEIGDXIYDA LLVAAVAQRD YGIDLESAIQ KVVEKISHRK PWLFWEEKIS DATA SEQUENCE LEEAEKIWKE RKK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.112 176.094 0.030 0.000 1.182 2 V CA 0.000 62.316 62.300 0.027 0.000 1.235 2 V CB 0.000 31.838 31.823 0.025 0.000 1.184 3 E N 1.379 121.593 120.200 0.024 0.000 2.051 3 E HA -0.208 4.142 4.350 0.001 0.000 0.192 3 E C 2.254 178.869 176.600 0.026 0.000 0.991 3 E CA 1.687 58.101 56.400 0.024 0.000 0.799 3 E CB 0.033 29.744 29.700 0.018 0.000 0.748 3 E HN 0.457 nan 8.360 nan 0.000 0.449 4 R N 0.136 120.648 120.500 0.020 0.000 2.139 4 R HA -0.184 4.157 4.340 0.001 0.000 0.243 4 R C 2.423 178.738 176.300 0.025 0.000 1.145 4 R CA 0.882 56.992 56.100 0.017 0.000 0.976 4 R CB -0.403 29.901 30.300 0.006 0.000 0.866 4 R HN 0.242 nan 8.270 nan 0.000 0.449 5 L N 0.714 121.959 121.223 0.037 0.000 2.127 5 L HA -0.009 4.331 4.340 0.001 0.000 0.203 5 L C 2.003 178.926 176.870 0.089 0.000 1.080 5 L CA 1.356 56.235 54.840 0.065 0.000 0.768 5 L CB -0.276 41.830 42.059 0.077 0.000 0.924 5 L HN 0.035 nan 8.230 nan 0.000 0.444 6 L N -0.693 120.570 121.223 0.067 0.000 2.201 6 L HA -0.138 4.202 4.340 0.001 0.000 0.212 6 L C 2.333 179.238 176.870 0.058 0.000 1.105 6 L CA 0.981 55.859 54.840 0.064 0.000 0.775 6 L CB -0.478 41.608 42.059 0.046 0.000 0.913 6 L HN 0.325 nan 8.230 nan 0.000 0.440 7 E N 0.172 120.401 120.200 0.049 0.000 2.072 7 E HA -0.160 4.191 4.350 0.001 0.000 0.190 7 E C 2.328 178.959 176.600 0.053 0.000 0.982 7 E CA 0.877 57.302 56.400 0.041 0.000 0.803 7 E CB 0.039 29.756 29.700 0.029 0.000 0.755 7 E HN 0.412 nan 8.360 nan 0.000 0.453 8 I N 1.366 121.974 120.570 0.063 0.000 2.127 8 I HA -0.271 3.899 4.170 0.001 0.000 0.241 8 I C 2.333 178.524 176.117 0.124 0.000 1.075 8 I CA 1.035 62.383 61.300 0.081 0.000 1.334 8 I CB -0.377 37.664 38.000 0.068 0.000 1.040 8 I HN 0.179 nan 8.210 nan 0.000 0.405 9 I N 0.757 121.415 120.570 0.146 0.000 2.208 9 I HA -0.290 3.880 4.170 0.001 0.000 0.245 9 I C 2.560 178.730 176.117 0.089 0.000 1.097 9 I CA 1.605 62.988 61.300 0.138 0.000 1.363 9 I CB -1.310 36.756 38.000 0.109 0.000 1.051 9 I HN 0.296 nan 8.210 nan 0.000 0.413 10 E N 1.517 121.758 120.200 0.068 0.000 2.085 10 E HA -0.219 4.131 4.350 0.001 0.000 0.194 10 E C 2.313 178.944 176.600 0.051 0.000 0.994 10 E CA 1.477 57.907 56.400 0.049 0.000 0.801 10 E CB -0.123 29.599 29.700 0.037 0.000 0.743 10 E HN 0.317 nan 8.360 nan 0.000 0.453 11 R N -0.373 120.161 120.500 0.058 0.000 2.115 11 R HA 0.003 4.344 4.340 0.001 0.000 0.230 11 R C 2.513 178.854 176.300 0.068 0.000 1.111 11 R CA 1.333 57.466 56.100 0.054 0.000 0.976 11 R CB -0.152 30.178 30.300 0.051 0.000 0.870 11 R HN 0.099 nan 8.270 nan 0.000 0.445 12 S N 0.986 116.742 115.700 0.092 0.000 2.383 12 S HA -0.040 4.431 4.470 0.001 0.000 0.227 12 S C 1.886 176.537 174.600 0.085 0.000 1.026 12 S CA 0.813 59.082 58.200 0.115 0.000 0.981 12 S CB -0.071 63.227 63.200 0.164 0.000 0.818 12 S HN 0.205 nan 8.310 nan 0.000 0.472 13 L N 0.802 122.062 121.223 0.062 0.000 2.046 13 L HA -0.066 4.274 4.340 0.001 0.000 0.208 13 L C 2.670 179.558 176.870 0.029 0.000 1.077 13 L CA 1.265 56.126 54.840 0.035 0.000 0.747 13 L CB -0.291 41.783 42.059 0.025 0.000 0.896 13 L HN 0.196 nan 8.230 nan 0.000 0.432 14 R N -0.556 119.965 120.500 0.034 0.000 2.193 14 R HA -0.043 4.298 4.340 0.001 0.000 0.213 14 R C 1.587 177.905 176.300 0.031 0.000 1.055 14 R CA 0.830 56.946 56.100 0.027 0.000 0.995 14 R CB 0.239 30.554 30.300 0.026 0.000 0.893 14 R HN 0.363 nan 8.270 nan 0.000 0.459 15 K N -1.811 118.615 120.400 0.044 0.000 2.603 15 K HA 0.120 4.440 4.320 0.001 0.000 0.205 15 K C 0.011 176.647 176.600 0.061 0.000 1.500 15 K CA -0.120 56.195 56.287 0.046 0.000 1.059 15 K CB 0.746 33.273 32.500 0.046 0.000 1.416 15 K HN -0.055 nan 8.250 nan 0.000 0.562 16 C N 5.454 124.805 119.300 0.085 0.000 2.540 16 C HA 0.201 4.662 4.460 0.001 0.000 0.377 16 C C -1.066 173.997 174.990 0.122 0.000 1.274 16 C CA -1.767 57.327 59.018 0.127 0.000 1.718 16 C CB 0.278 28.132 27.740 0.190 0.000 2.391 16 C HN 0.337 nan 8.230 nan 0.000 0.565 17 P HA -0.063 nan 4.420 nan 0.000 0.225 17 P C 1.416 178.789 177.300 0.122 0.000 1.156 17 P CA 1.121 64.278 63.100 0.095 0.000 0.787 17 P CB -0.029 31.722 31.700 0.086 0.000 0.802 18 W N 1.254 122.563 121.300 0.016 0.000 2.407 18 W HA -0.099 4.562 4.660 0.001 0.000 0.305 18 W C 2.005 178.533 176.519 0.015 0.000 1.196 18 W CA 0.689 58.044 57.345 0.017 0.000 1.311 18 W CB -0.961 28.514 29.460 0.024 0.000 1.135 18 W HN -0.204 nan 8.180 nan 0.000 0.514 19 L N 1.667 122.911 121.223 0.035 0.000 2.046 19 L HA -0.150 4.191 4.340 0.001 0.000 0.208 19 L C 2.423 179.136 176.870 -0.262 0.000 1.077 19 L CA 2.732 57.443 54.840 -0.214 0.000 0.747 19 L CB -1.420 40.691 42.059 0.087 0.000 0.896 19 L HN 0.320 nan 8.230 nan 0.000 0.432 20 E N -0.701 119.421 120.200 -0.130 0.000 2.130 20 E HA -0.265 4.086 4.350 0.001 0.000 0.196 20 E C 1.508 178.012 176.600 -0.161 0.000 0.998 20 E CA 1.385 57.719 56.400 -0.110 0.000 0.806 20 E CB 0.045 29.713 29.700 -0.054 0.000 0.738 20 E HN 0.289 nan 8.360 nan 0.000 0.459 21 K N 0.357 120.621 120.400 -0.226 0.000 2.459 21 K HA 0.045 4.366 4.320 0.001 0.000 0.193 21 K C 0.188 176.609 176.600 -0.298 0.000 1.030 21 K CA 0.328 56.477 56.287 -0.229 0.000 1.026 21 K CB 0.252 32.636 32.500 -0.194 0.000 0.809 21 K HN 0.222 nan 8.250 nan 0.000 0.504 22 Q N 1.093 120.639 119.800 -0.425 0.000 2.267 22 Q HA 0.141 4.481 4.340 0.001 0.000 0.255 22 Q C 0.279 176.150 176.000 -0.215 0.000 0.923 22 Q CA -0.208 55.356 55.803 -0.397 0.000 0.925 22 Q CB 1.273 29.641 28.738 -0.617 0.000 1.195 22 Q HN 0.102 nan 8.270 nan 0.000 0.417 23 S N 0.889 116.505 115.700 -0.141 0.000 2.687 23 S HA 0.376 4.847 4.470 0.001 0.000 0.283 23 S C 1.123 175.699 174.600 -0.039 0.000 1.170 23 S CA -0.839 57.322 58.200 -0.066 0.000 1.008 23 S CB 0.919 64.100 63.200 -0.032 0.000 1.026 23 S HN 0.710 nan 8.310 nan 0.000 0.541 24 I N 0.975 121.558 120.570 0.021 0.000 2.194 24 I HA -0.242 3.928 4.170 0.001 0.000 0.246 24 I C 2.310 178.427 176.117 0.002 0.000 1.093 24 I CA 1.818 63.134 61.300 0.026 0.000 1.355 24 I CB -0.269 37.785 38.000 0.090 0.000 1.046 24 I HN 0.844 nan 8.210 nan 0.000 0.413 25 E N -0.008 120.196 120.200 0.007 0.000 2.065 25 E HA -0.257 4.094 4.350 0.001 0.000 0.201 25 E C 2.053 178.648 176.600 -0.008 0.000 1.016 25 E CA 2.413 58.811 56.400 -0.003 0.000 0.818 25 E CB -0.368 29.333 29.700 0.002 0.000 0.749 25 E HN 0.464 nan 8.360 nan 0.000 0.453 26 T N 0.617 115.160 114.554 -0.018 0.000 2.821 26 T HA -0.071 4.279 4.350 0.001 0.000 0.267 26 T C 1.831 176.529 174.700 -0.003 0.000 1.046 26 T CA 0.836 62.926 62.100 -0.016 0.000 1.139 26 T CB -0.168 68.670 68.868 -0.050 0.000 0.871 26 T HN 0.062 nan 8.240 nan 0.000 0.454 27 L N 0.321 121.531 121.223 -0.021 0.000 2.093 27 L HA 0.011 4.351 4.340 0.001 0.000 0.208 27 L C 2.444 179.313 176.870 -0.002 0.000 1.085 27 L CA 0.850 55.684 54.840 -0.010 0.000 0.755 27 L CB -0.592 41.444 42.059 -0.038 0.000 0.904 27 L HN 0.239 nan 8.230 nan 0.000 0.435 28 L N -0.223 120.996 121.223 -0.007 0.000 2.013 28 L HA -0.267 4.073 4.340 0.001 0.000 0.212 28 L C 2.547 179.420 176.870 0.005 0.000 1.073 28 L CA 1.505 56.342 54.840 -0.006 0.000 0.753 28 L CB -0.356 41.696 42.059 -0.012 0.000 0.890 28 L HN 0.279 nan 8.230 nan 0.000 0.432 29 E N -0.438 119.768 120.200 0.011 0.000 2.077 29 E HA -0.218 4.132 4.350 0.001 0.000 0.193 29 E C 2.267 178.886 176.600 0.033 0.000 0.989 29 E CA 1.145 57.557 56.400 0.021 0.000 0.800 29 E CB -0.169 29.545 29.700 0.024 0.000 0.746 29 E HN 0.495 nan 8.360 nan 0.000 0.452 30 A N 0.932 123.780 122.820 0.046 0.000 1.917 30 A HA -0.214 4.106 4.320 0.001 0.000 0.219 30 A C 2.141 179.752 177.584 0.045 0.000 1.182 30 A CA 1.357 53.432 52.037 0.064 0.000 0.633 30 A CB -0.622 18.439 19.000 0.101 0.000 0.819 30 A HN 0.279 nan 8.150 nan 0.000 0.448 31 L N -0.391 120.848 121.223 0.027 0.000 2.093 31 L HA -0.007 4.334 4.340 0.001 0.000 0.208 31 L C 2.624 179.506 176.870 0.020 0.000 1.085 31 L CA 2.151 57.002 54.840 0.019 0.000 0.755 31 L CB -0.854 41.207 42.059 0.004 0.000 0.904 31 L HN 0.335 nan 8.230 nan 0.000 0.435 32 A N -1.682 121.149 122.820 0.018 0.000 1.969 32 A HA -0.144 4.176 4.320 0.001 0.000 0.218 32 A C 2.383 179.980 177.584 0.021 0.000 1.169 32 A CA 1.720 53.767 52.037 0.016 0.000 0.635 32 A CB -0.784 18.224 19.000 0.013 0.000 0.810 32 A HN 0.514 nan 8.150 nan 0.000 0.445 33 S N -0.159 115.557 115.700 0.027 0.000 2.356 33 S HA -0.132 4.338 4.470 0.001 0.000 0.223 33 S C 1.905 176.523 174.600 0.030 0.000 1.032 33 S CA 1.380 59.598 58.200 0.029 0.000 1.005 33 S CB -0.260 62.962 63.200 0.038 0.000 0.867 33 S HN 0.616 nan 8.310 nan 0.000 0.449 34 E N 1.013 121.234 120.200 0.036 0.000 2.150 34 E HA -0.015 4.335 4.350 0.001 0.000 0.193 34 E C 2.030 178.647 176.600 0.028 0.000 0.985 34 E CA 0.464 56.886 56.400 0.037 0.000 0.814 34 E CB -0.402 29.328 29.700 0.050 0.000 0.752 34 E HN 0.500 nan 8.360 nan 0.000 0.466 35 I N 1.605 122.189 120.570 0.024 0.000 2.185 35 I HA -0.288 3.883 4.170 0.001 0.000 0.246 35 I C 2.251 178.378 176.117 0.016 0.000 1.088 35 I CA 1.261 62.572 61.300 0.018 0.000 1.347 35 I CB -0.142 37.867 38.000 0.015 0.000 1.041 35 I HN 0.037 nan 8.210 nan 0.000 0.415 36 E N 0.582 120.791 120.200 0.016 0.000 2.150 36 E HA -0.197 4.153 4.350 0.001 0.000 0.193 36 E C 1.963 178.571 176.600 0.013 0.000 0.985 36 E CA 1.005 57.413 56.400 0.014 0.000 0.814 36 E CB -0.227 29.481 29.700 0.014 0.000 0.752 36 E HN 0.606 nan 8.360 nan 0.000 0.466 37 E N 0.492 120.702 120.200 0.017 0.000 2.150 37 E HA -0.099 4.251 4.350 0.001 0.000 0.193 37 E C 2.161 178.768 176.600 0.013 0.000 0.985 37 E CA 0.736 57.145 56.400 0.015 0.000 0.814 37 E CB 0.098 29.809 29.700 0.018 0.000 0.752 37 E HN 0.027 nan 8.360 nan 0.000 0.466 38 V N 1.343 121.266 119.914 0.014 0.000 2.346 38 V HA -0.204 3.916 4.120 0.001 0.000 0.244 38 V C 2.361 178.460 176.094 0.008 0.000 1.037 38 V CA 1.670 63.977 62.300 0.012 0.000 1.029 38 V CB -0.610 31.222 31.823 0.014 0.000 0.663 38 V HN 0.297 nan 8.190 nan 0.000 0.454 39 A N 0.365 123.189 122.820 0.008 0.000 1.892 39 A HA -0.330 3.990 4.320 0.001 0.000 0.218 39 A C 2.172 179.759 177.584 0.005 0.000 1.188 39 A CA 2.476 54.516 52.037 0.006 0.000 0.631 39 A CB -0.628 18.376 19.000 0.006 0.000 0.822 39 A HN 0.628 nan 8.150 nan 0.000 0.447 40 E N 0.247 120.450 120.200 0.006 0.000 2.085 40 E HA -0.080 4.270 4.350 0.001 0.000 0.194 40 E C 1.922 178.524 176.600 0.003 0.000 0.994 40 E CA 1.845 58.248 56.400 0.005 0.000 0.801 40 E CB -0.502 29.201 29.700 0.005 0.000 0.743 40 E HN 0.479 nan 8.360 nan 0.000 0.453 41 A N 0.125 122.948 122.820 0.004 0.000 1.930 41 A HA -0.074 4.247 4.320 0.001 0.000 0.217 41 A C 2.487 180.072 177.584 0.002 0.000 1.175 41 A CA 1.397 53.435 52.037 0.003 0.000 0.627 41 A CB -0.670 18.332 19.000 0.004 0.000 0.815 41 A HN 0.203 nan 8.150 nan 0.000 0.443 42 V N 0.191 120.106 119.914 0.002 0.000 2.255 42 V HA -0.325 3.796 4.120 0.001 0.000 0.247 42 V C 2.430 178.524 176.094 0.000 0.000 1.051 42 V CA 2.458 64.758 62.300 0.001 0.000 1.018 42 V CB -0.774 31.049 31.823 0.001 0.000 0.641 42 V HN 0.561 nan 8.190 nan 0.000 0.445 43 K N 0.076 120.476 120.400 0.000 0.000 2.077 43 K HA -0.232 4.089 4.320 0.001 0.000 0.213 43 K C 1.850 178.450 176.600 -0.000 0.000 1.051 43 K CA 1.631 57.918 56.287 0.000 0.000 0.929 43 K CB -0.185 32.315 32.500 0.001 0.000 0.715 43 K HN 0.307 nan 8.250 nan 0.000 0.451 44 K N 0.656 121.056 120.400 0.000 0.000 2.458 44 K HA 0.035 4.355 4.320 0.001 0.000 0.194 44 K C -0.293 176.307 176.600 -0.001 0.000 1.024 44 K CA 0.228 56.514 56.287 -0.000 0.000 1.108 44 K CB -0.428 32.072 32.500 -0.000 0.000 0.846 44 K HN 0.312 nan 8.250 nan 0.000 0.518 45 N N 2.572 121.271 118.700 -0.001 0.000 2.701 45 N HA -0.200 4.541 4.740 0.001 0.000 0.252 45 N C -0.677 174.832 175.510 -0.001 0.000 1.002 45 N CA 0.523 53.572 53.050 -0.001 0.000 0.758 45 N CB -0.634 37.852 38.487 -0.002 0.000 0.937 45 N HN 0.198 nan 8.380 nan 0.000 0.538 46 D N 0.829 121.228 120.400 -0.001 0.000 2.441 46 D HA 0.170 4.810 4.640 0.001 0.000 0.221 46 D C 1.007 177.306 176.300 -0.001 0.000 1.156 46 D CA -0.261 53.738 54.000 -0.001 0.000 0.896 46 D CB 0.439 41.238 40.800 -0.001 0.000 1.028 46 D HN 0.273 nan 8.370 nan 0.000 0.509 47 L N 2.578 123.799 121.223 -0.002 0.000 2.109 47 L HA -0.063 4.277 4.340 0.001 0.000 0.207 47 L C 2.424 179.293 176.870 -0.002 0.000 1.086 47 L CA 0.902 55.741 54.840 -0.002 0.000 0.760 47 L CB -0.332 41.726 42.059 -0.002 0.000 0.910 47 L HN 0.370 nan 8.230 nan 0.000 0.437 48 A N 0.516 123.334 122.820 -0.003 0.000 1.933 48 A HA -0.254 4.066 4.320 0.001 0.000 0.218 48 A C 2.048 179.629 177.584 -0.004 0.000 1.175 48 A CA 2.239 54.274 52.037 -0.005 0.000 0.628 48 A CB -0.670 18.326 19.000 -0.006 0.000 0.814 48 A HN 0.476 nan 8.150 nan 0.000 0.444 49 N N -0.669 118.029 118.700 -0.003 0.000 2.250 49 N HA -0.076 4.665 4.740 0.001 0.000 0.181 49 N C 1.509 177.019 175.510 0.001 0.000 1.017 49 N CA 1.057 54.106 53.050 -0.002 0.000 0.866 49 N CB -0.282 38.205 38.487 -0.001 0.000 0.985 49 N HN 0.267 nan 8.380 nan 0.000 0.429 50 L N 1.430 122.654 121.223 0.001 0.000 2.083 50 L HA -0.067 4.273 4.340 0.001 0.000 0.209 50 L C 2.102 178.974 176.870 0.004 0.000 1.083 50 L CA 1.810 56.652 54.840 0.003 0.000 0.752 50 L CB -0.932 41.128 42.059 0.002 0.000 0.899 50 L HN 0.340 nan 8.230 nan 0.000 0.433 51 E N -0.778 119.423 120.200 0.001 0.000 2.047 51 E HA -0.264 4.086 4.350 0.001 0.000 0.191 51 E C 2.062 178.662 176.600 0.001 0.000 0.987 51 E CA 1.119 57.520 56.400 0.001 0.000 0.799 51 E CB -0.232 29.466 29.700 -0.002 0.000 0.752 51 E HN 0.645 nan 8.360 nan 0.000 0.449 52 E N 0.286 120.485 120.200 -0.002 0.000 2.035 52 E HA -0.262 4.088 4.350 0.001 0.000 0.204 52 E C 1.947 178.551 176.600 0.007 0.000 1.025 52 E CA 1.721 58.120 56.400 -0.003 0.000 0.835 52 E CB -0.004 29.692 29.700 -0.007 0.000 0.764 52 E HN 0.279 nan 8.360 nan 0.000 0.457 53 E N 0.481 120.688 120.200 0.012 0.000 2.110 53 E HA -0.181 4.169 4.350 0.001 0.000 0.193 53 E C 2.255 178.872 176.600 0.029 0.000 0.988 53 E CA 0.528 56.941 56.400 0.022 0.000 0.804 53 E CB -0.294 29.417 29.700 0.018 0.000 0.745 53 E HN 0.396 nan 8.360 nan 0.000 0.458 54 I N 1.107 121.690 120.570 0.022 0.000 2.151 54 I HA -0.211 3.960 4.170 0.001 0.000 0.243 54 I C 2.448 178.587 176.117 0.037 0.000 1.080 54 I CA 1.703 63.018 61.300 0.025 0.000 1.339 54 I CB -1.709 36.302 38.000 0.017 0.000 1.039 54 I HN 0.113 nan 8.210 nan 0.000 0.409 55 G N 0.218 109.037 108.800 0.031 0.000 2.421 55 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 55 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 55 G C 0.721 175.669 174.900 0.080 0.000 1.171 55 G CA 0.330 45.454 45.100 0.039 0.000 0.775 55 G HN 0.313 nan 8.290 nan 0.000 0.543 59 Y N 3.445 123.758 120.300 0.022 0.000 2.081 59 Y HA -0.273 4.277 4.550 0.001 0.000 0.280 59 Y C 2.094 178.020 175.900 0.043 0.000 1.163 59 Y CA 2.731 60.850 58.100 0.030 0.000 1.135 59 Y CB -0.266 38.209 38.460 0.026 0.000 0.970 59 Y HN 0.198 nan 8.280 nan 0.000 0.498 60 D N -0.050 120.294 120.400 -0.093 0.000 2.144 60 D HA -0.129 4.512 4.640 0.001 0.000 0.200 60 D C 2.318 178.546 176.300 -0.119 0.000 0.978 60 D CA 1.461 55.347 54.000 -0.189 0.000 0.833 60 D CB -0.638 40.144 40.800 -0.031 0.000 0.961 60 D HN 0.488 nan 8.370 nan 0.000 0.470 61 A N 0.523 123.315 122.820 -0.046 0.000 1.902 61 A HA -0.126 4.195 4.320 0.001 0.000 0.217 61 A C 2.322 179.880 177.584 -0.043 0.000 1.181 61 A CA 0.914 52.934 52.037 -0.029 0.000 0.623 61 A CB -0.762 18.237 19.000 -0.002 0.000 0.818 61 A HN 0.227 nan 8.150 nan 0.000 0.443 62 L N -0.752 120.444 121.223 -0.045 0.000 2.141 62 L HA -0.114 4.226 4.340 0.001 0.000 0.209 62 L C 2.421 179.245 176.870 -0.077 0.000 1.094 62 L CA 0.714 55.534 54.840 -0.033 0.000 0.763 62 L CB -0.388 41.681 42.059 0.017 0.000 0.908 62 L HN 0.384 nan 8.230 nan 0.000 0.437 63 L N -1.125 119.988 121.223 -0.183 0.000 2.201 63 L HA -0.168 4.173 4.340 0.001 0.000 0.212 63 L C 2.398 179.214 176.870 -0.089 0.000 1.105 63 L CA 0.552 55.289 54.840 -0.172 0.000 0.775 63 L CB -0.273 41.618 42.059 -0.279 0.000 0.913 63 L HN 0.084 nan 8.230 nan 0.000 0.440 64 V N -0.151 119.719 119.914 -0.072 0.000 2.323 64 V HA -0.252 3.869 4.120 0.001 0.000 0.244 64 V C 2.756 178.840 176.094 -0.017 0.000 1.041 64 V CA 1.639 63.917 62.300 -0.037 0.000 1.025 64 V CB -0.847 30.958 31.823 -0.031 0.000 0.656 64 V HN 0.469 nan 8.190 nan 0.000 0.451 65 A N 0.480 123.289 122.820 -0.017 0.000 1.884 65 A HA -0.299 4.022 4.320 0.001 0.000 0.219 65 A C 2.472 180.060 177.584 0.007 0.000 1.197 65 A CA 2.849 54.885 52.037 -0.002 0.000 0.637 65 A CB -1.165 17.836 19.000 0.001 0.000 0.827 65 A HN 0.646 nan 8.150 nan 0.000 0.450 66 A N -1.137 121.681 122.820 -0.003 0.000 1.927 66 A HA -0.088 4.232 4.320 0.001 0.000 0.220 66 A C 2.192 179.781 177.584 0.007 0.000 1.185 66 A CA 2.222 54.261 52.037 0.003 0.000 0.639 66 A CB -0.865 18.134 19.000 -0.001 0.000 0.820 66 A HN 0.576 nan 8.150 nan 0.000 0.451 67 V N -0.913 119.004 119.914 0.006 0.000 2.878 67 V HA -0.014 4.107 4.120 0.001 0.000 0.250 67 V C 2.866 179.008 176.094 0.080 0.000 1.075 67 V CA 1.154 63.463 62.300 0.014 0.000 1.096 67 V CB -0.708 31.111 31.823 -0.006 0.000 0.724 67 V HN 0.616 nan 8.190 nan 0.000 0.467 68 A N -0.201 122.679 122.820 0.099 0.000 1.908 68 A HA -0.321 3.999 4.320 0.001 0.000 0.218 68 A C 2.232 179.899 177.584 0.139 0.000 1.181 68 A CA 2.280 54.415 52.037 0.164 0.000 0.627 68 A CB -0.463 18.580 19.000 0.071 0.000 0.818 68 A HN 0.585 nan 8.150 nan 0.000 0.445 69 Q N -0.685 119.155 119.800 0.067 0.000 2.046 69 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 69 Q C 2.388 178.399 176.000 0.019 0.000 0.975 69 Q CA 1.441 57.269 55.803 0.042 0.000 0.836 69 Q CB -0.185 28.567 28.738 0.024 0.000 0.896 69 Q HN 0.674 nan 8.270 nan 0.000 0.428 70 R N -0.102 120.399 120.500 0.003 0.000 2.082 70 R HA -0.165 4.175 4.340 0.001 0.000 0.234 70 R C 1.264 177.513 176.300 -0.085 0.000 1.136 70 R CA 2.123 58.203 56.100 -0.034 0.000 0.935 70 R CB -0.000 30.276 30.300 -0.039 0.000 0.842 70 R HN 0.326 nan 8.270 nan 0.000 0.430 71 D N -1.606 118.720 120.400 -0.123 0.000 2.271 71 D HA -0.046 4.594 4.640 0.001 0.000 0.206 71 D C 0.677 176.643 176.300 -0.557 0.000 0.967 71 D CA 1.062 54.846 54.000 -0.359 0.000 0.867 71 D CB 0.245 40.767 40.800 -0.464 0.000 0.960 71 D HN 0.330 nan 8.370 nan 0.000 0.509 72 Y N -0.958 119.329 120.300 -0.021 0.000 2.527 72 Y HA 0.328 4.879 4.550 0.001 0.000 0.247 72 Y C 1.616 177.507 175.900 -0.015 0.000 1.138 72 Y CA -0.005 58.084 58.100 -0.018 0.000 1.228 72 Y CB 1.022 39.471 38.460 -0.018 0.000 1.252 72 Y HN -0.035 nan 8.280 nan 0.000 0.531 73 G N 1.098 109.937 108.800 0.065 0.000 2.168 73 G HA2 -0.291 3.669 3.960 0.001 0.000 0.257 73 G HA3 -0.291 3.669 3.960 0.001 0.000 0.257 73 G C 0.042 174.973 174.900 0.051 0.000 0.997 73 G CA 0.130 45.253 45.100 0.039 0.000 0.708 73 G HN 0.167 nan 8.290 nan 0.000 0.520 74 I N 1.162 121.777 120.570 0.076 0.000 2.662 74 I HA 0.142 4.313 4.170 0.001 0.000 0.285 74 I C 0.556 176.692 176.117 0.032 0.000 1.161 74 I CA -0.621 60.709 61.300 0.051 0.000 1.415 74 I CB 0.404 38.435 38.000 0.050 0.000 1.385 74 I HN 0.134 nan 8.210 nan 0.000 0.552 75 D N 5.208 125.621 120.400 0.022 0.000 2.264 75 D HA 0.111 4.751 4.640 0.001 0.000 0.250 75 D C 0.699 177.007 176.300 0.014 0.000 1.113 75 D CA -0.423 53.587 54.000 0.016 0.000 0.871 75 D CB 1.382 42.189 40.800 0.012 0.000 1.167 75 D HN 0.396 nan 8.370 nan 0.000 0.447 76 L N 4.351 125.583 121.223 0.014 0.000 2.072 76 L HA -0.048 4.292 4.340 0.001 0.000 0.205 76 L C 1.808 178.685 176.870 0.011 0.000 1.079 76 L CA 1.535 56.382 54.840 0.013 0.000 0.752 76 L CB -0.360 41.708 42.059 0.015 0.000 0.906 76 L HN 0.411 nan 8.230 nan 0.000 0.436 77 E N -0.284 119.922 120.200 0.011 0.000 2.058 77 E HA -0.184 4.167 4.350 0.001 0.000 0.194 77 E C 2.234 178.838 176.600 0.006 0.000 0.997 77 E CA 1.522 57.927 56.400 0.009 0.000 0.801 77 E CB -0.734 28.972 29.700 0.009 0.000 0.746 77 E HN 0.499 nan 8.360 nan 0.000 0.450 78 S N 1.125 116.828 115.700 0.005 0.000 2.370 78 S HA -0.154 4.317 4.470 0.001 0.000 0.226 78 S C 2.092 176.693 174.600 0.002 0.000 1.033 78 S CA 1.269 59.471 58.200 0.002 0.000 1.011 78 S CB -0.246 62.955 63.200 0.002 0.000 0.852 78 S HN 0.457 nan 8.310 nan 0.000 0.457 79 A N 1.144 123.967 122.820 0.004 0.000 1.930 79 A HA 0.010 4.331 4.320 0.001 0.000 0.217 79 A C 2.055 179.641 177.584 0.004 0.000 1.175 79 A CA 1.040 53.078 52.037 0.002 0.000 0.627 79 A CB -0.616 18.386 19.000 0.003 0.000 0.815 79 A HN 0.489 nan 8.150 nan 0.000 0.443 80 I N -0.375 120.199 120.570 0.006 0.000 2.202 80 I HA -0.255 3.916 4.170 0.001 0.000 0.242 80 I C 2.475 178.597 176.117 0.008 0.000 1.091 80 I CA 1.145 62.450 61.300 0.009 0.000 1.368 80 I CB -0.369 37.637 38.000 0.011 0.000 1.058 80 I HN 0.296 nan 8.210 nan 0.000 0.410 81 Q N 0.684 120.487 119.800 0.004 0.000 2.224 81 Q HA -0.207 4.133 4.340 0.001 0.000 0.203 81 Q C 2.038 178.037 176.000 -0.003 0.000 0.970 81 Q CA 1.224 57.027 55.803 0.001 0.000 0.865 81 Q CB -0.353 28.383 28.738 -0.003 0.000 0.922 81 Q HN 0.403 nan 8.270 nan 0.000 0.445 82 K N 0.487 120.884 120.400 -0.004 0.000 2.025 82 K HA -0.071 4.249 4.320 0.001 0.000 0.207 82 K C 1.938 178.537 176.600 -0.000 0.000 1.049 82 K CA 0.759 57.042 56.287 -0.007 0.000 0.933 82 K CB -0.277 32.219 32.500 -0.008 0.000 0.714 82 K HN 0.057 nan 8.250 nan 0.000 0.438 83 V N -0.175 119.743 119.914 0.006 0.000 2.548 83 V HA -0.126 3.994 4.120 0.001 0.000 0.249 83 V C 1.806 177.911 176.094 0.019 0.000 1.055 83 V CA 1.316 63.624 62.300 0.014 0.000 1.065 83 V CB 0.084 31.916 31.823 0.014 0.000 0.681 83 V HN 0.176 nan 8.190 nan 0.000 0.462 84 V N 0.095 120.020 119.914 0.018 0.000 2.407 84 V HA -0.266 3.854 4.120 0.001 0.000 0.248 84 V C 2.430 178.538 176.094 0.023 0.000 1.055 84 V CA 2.486 64.803 62.300 0.028 0.000 1.049 84 V CB -0.586 31.254 31.823 0.027 0.000 0.662 84 V HN 0.642 nan 8.190 nan 0.000 0.455 85 E N -0.291 119.912 120.200 0.005 0.000 2.077 85 E HA -0.261 4.089 4.350 0.001 0.000 0.193 85 E C 2.317 178.932 176.600 0.024 0.000 0.989 85 E CA 1.505 57.902 56.400 -0.005 0.000 0.800 85 E CB -0.136 29.549 29.700 -0.025 0.000 0.746 85 E HN 0.505 nan 8.360 nan 0.000 0.452 86 K N 0.678 121.094 120.400 0.026 0.000 1.973 86 K HA -0.174 4.146 4.320 0.001 0.000 0.210 86 K C 2.075 178.715 176.600 0.067 0.000 1.045 86 K CA 1.197 57.514 56.287 0.050 0.000 0.937 86 K CB -0.086 32.436 32.500 0.037 0.000 0.721 86 K HN 0.001 nan 8.250 nan 0.000 0.438 87 I N 2.020 122.616 120.570 0.044 0.000 2.113 87 I HA -0.302 3.869 4.170 0.001 0.000 0.242 87 I C 2.350 178.459 176.117 -0.014 0.000 1.057 87 I CA 1.522 62.831 61.300 0.015 0.000 1.314 87 I CB -1.490 36.513 38.000 0.006 0.000 1.022 87 I HN 0.205 nan 8.210 nan 0.000 0.408 88 S N -0.790 114.940 115.700 0.050 0.000 2.383 88 S HA -0.221 4.249 4.470 0.001 0.000 0.227 88 S C 1.954 176.545 174.600 -0.016 0.000 1.026 88 S CA 1.380 59.635 58.200 0.092 0.000 0.981 88 S CB -0.543 62.647 63.200 -0.018 0.000 0.818 88 S HN 0.580 nan 8.310 nan 0.000 0.472 89 H N 1.942 120.963 119.070 -0.083 0.000 2.276 89 H HA 0.101 4.658 4.556 0.000 0.000 0.301 89 H C 2.228 177.495 175.328 -0.103 0.000 1.073 89 H CA 1.655 57.651 56.048 -0.088 0.000 1.311 89 H CB -0.103 29.617 29.762 -0.069 0.000 1.379 89 H HN 0.193 nan 8.280 nan 0.000 0.494 90 R N 0.042 120.440 120.500 -0.170 0.000 2.127 90 R HA -0.049 4.291 4.340 0.001 0.000 0.238 90 R C 0.452 176.589 176.300 -0.271 0.000 1.134 90 R CA 1.477 57.474 56.100 -0.171 0.000 0.975 90 R CB 0.023 30.354 30.300 0.051 0.000 0.865 90 R HN 0.252 nan 8.270 nan 0.000 0.447 91 K N 0.195 120.255 120.400 -0.567 0.000 2.877 91 K HA 0.186 4.506 4.320 0.001 0.000 0.176 91 K C -2.141 173.660 176.600 -1.332 0.000 1.075 91 K CA -1.265 54.110 56.287 -1.520 0.000 0.939 91 K CB 1.703 33.467 32.500 -1.228 0.000 1.237 91 K HN -0.035 nan 8.250 nan 0.000 0.607 92 P HA -0.164 nan 4.420 nan 0.000 0.223 92 P C 0.851 177.465 177.300 -1.143 0.000 1.151 92 P CA 0.727 63.413 63.100 -0.690 0.000 0.787 92 P CB -0.121 31.270 31.700 -0.516 0.000 0.788 93 W N 0.311 120.897 121.300 -1.190 0.000 2.424 93 W HA -0.070 4.590 4.660 0.000 0.000 0.264 93 W C 1.521 177.763 176.519 -0.461 0.000 1.229 93 W CA 0.187 56.924 57.345 -1.013 0.000 1.208 93 W CB -2.055 27.156 29.460 -0.415 0.000 1.127 93 W HN -0.196 nan 8.180 nan 0.000 0.588 94 L N -0.341 120.451 121.223 -0.718 0.000 2.265 94 L HA -0.105 4.236 4.340 0.001 0.000 0.215 94 L C 1.123 177.526 176.870 -0.778 0.000 1.117 94 L CA 1.035 55.440 54.840 -0.726 0.000 0.782 94 L CB -0.609 40.834 42.059 -1.026 0.000 0.914 94 L HN 0.005 nan 8.230 nan 0.000 0.441 95 F N -2.329 117.498 119.950 -0.204 0.000 2.668 95 F HA 0.200 4.728 4.527 0.000 0.000 0.301 95 F C 0.064 175.996 175.800 0.220 0.000 1.106 95 F CA -0.690 57.299 58.000 -0.018 0.000 1.289 95 F CB 0.317 39.289 39.000 -0.047 0.000 1.006 95 F HN -0.043 nan 8.300 nan 0.000 0.535 96 W N 1.097 122.490 121.300 0.156 0.000 2.587 96 W HA 0.380 5.040 4.660 0.000 0.000 0.324 96 W C 1.227 177.804 176.519 0.097 0.000 1.040 96 W CA -1.927 55.503 57.345 0.141 0.000 1.222 96 W CB 0.854 30.416 29.460 0.170 0.000 1.381 96 W HN 0.032 nan 8.180 nan 0.000 0.483 97 E N 1.459 121.827 120.200 0.279 0.000 2.019 97 E HA -0.210 4.140 4.350 0.001 0.000 0.208 97 E C 0.301 176.992 176.600 0.151 0.000 1.030 97 E CA 1.551 58.048 56.400 0.163 0.000 0.856 97 E CB 0.093 29.855 29.700 0.104 0.000 0.781 97 E HN 0.201 nan 8.360 nan 0.000 0.471 98 E N 1.770 122.052 120.200 0.136 0.000 2.414 98 E HA 0.005 4.355 4.350 0.001 0.000 0.263 98 E C -0.325 176.371 176.600 0.161 0.000 1.000 98 E CA 0.376 56.842 56.400 0.110 0.000 0.914 98 E CB 0.898 30.638 29.700 0.068 0.000 0.948 98 E HN 0.202 nan 8.360 nan 0.000 0.444 99 K N 1.926 122.392 120.400 0.111 0.000 2.149 99 K HA 0.353 4.673 4.320 0.001 0.000 0.245 99 K C 0.683 177.333 176.600 0.084 0.000 1.024 99 K CA -0.162 56.186 56.287 0.102 0.000 0.899 99 K CB 0.457 32.986 32.500 0.049 0.000 1.038 99 K HN 0.493 nan 8.250 nan 0.000 0.496 100 I N -2.829 117.756 120.570 0.026 0.000 2.934 100 I HA 0.356 4.527 4.170 0.001 0.000 0.306 100 I C -0.147 175.892 176.117 -0.131 0.000 1.110 100 I CA -0.945 60.339 61.300 -0.026 0.000 1.019 100 I CB 2.192 40.204 38.000 0.020 0.000 1.227 100 I HN 0.592 nan 8.210 nan 0.000 0.434 101 S N 3.582 119.212 115.700 -0.117 0.000 2.593 101 S HA 0.191 4.662 4.470 0.001 0.000 0.269 101 S C 0.912 175.390 174.600 -0.203 0.000 1.334 101 S CA -0.599 57.524 58.200 -0.127 0.000 1.015 101 S CB 1.471 64.621 63.200 -0.083 0.000 0.912 101 S HN 0.838 nan 8.310 nan 0.000 0.541 102 L N 1.294 122.412 121.223 -0.174 0.000 2.043 102 L HA -0.153 4.188 4.340 0.001 0.000 0.212 102 L C 2.617 179.371 176.870 -0.194 0.000 1.075 102 L CA 2.570 57.290 54.840 -0.201 0.000 0.752 102 L CB -1.162 40.817 42.059 -0.134 0.000 0.891 102 L HN 1.041 nan 8.230 nan 0.000 0.432 103 E N -0.882 119.241 120.200 -0.128 0.000 2.072 103 E HA -0.238 4.112 4.350 0.001 0.000 0.191 103 E C 1.846 178.394 176.600 -0.088 0.000 0.985 103 E CA 1.324 57.673 56.400 -0.086 0.000 0.801 103 E CB -0.337 29.332 29.700 -0.051 0.000 0.750 103 E HN 0.683 nan 8.360 nan 0.000 0.452 104 E N 0.884 121.020 120.200 -0.107 0.000 2.023 104 E HA -0.232 4.118 4.350 0.001 0.000 0.196 104 E C 2.234 178.733 176.600 -0.168 0.000 1.003 104 E CA 1.197 57.545 56.400 -0.087 0.000 0.809 104 E CB -0.297 29.366 29.700 -0.061 0.000 0.755 104 E HN 0.439 nan 8.360 nan 0.000 0.449 105 A N 2.084 124.639 122.820 -0.443 0.000 1.903 105 A HA -0.325 3.995 4.320 0.001 0.000 0.219 105 A C 2.110 179.459 177.584 -0.391 0.000 1.191 105 A CA 2.338 53.797 52.037 -0.963 0.000 0.638 105 A CB -0.878 17.288 19.000 -1.389 0.000 0.823 105 A HN 0.489 nan 8.150 nan 0.000 0.451 106 E N -0.295 119.796 120.200 -0.181 0.000 2.072 106 E HA -0.200 4.151 4.350 0.001 0.000 0.191 106 E C 1.924 178.636 176.600 0.186 0.000 0.985 106 E CA 1.215 57.648 56.400 0.055 0.000 0.801 106 E CB -0.339 29.370 29.700 0.014 0.000 0.750 106 E HN 0.585 nan 8.360 nan 0.000 0.452 107 K N 0.717 121.173 120.400 0.093 0.000 2.063 107 K HA -0.104 4.217 4.320 0.001 0.000 0.208 107 K C 2.279 178.973 176.600 0.158 0.000 1.048 107 K CA 1.560 57.913 56.287 0.110 0.000 0.928 107 K CB -0.214 32.326 32.500 0.067 0.000 0.713 107 K HN 0.248 nan 8.250 nan 0.000 0.442 108 I N -0.596 120.090 120.570 0.194 0.000 2.163 108 I HA -0.284 3.886 4.170 0.001 0.000 0.243 108 I C 2.342 178.643 176.117 0.306 0.000 1.085 108 I CA 1.398 62.861 61.300 0.271 0.000 1.347 108 I CB -0.398 37.847 38.000 0.408 0.000 1.044 108 I HN 0.361 nan 8.210 nan 0.000 0.408 109 W N 2.475 123.902 121.300 0.211 0.000 2.388 109 W HA -0.220 4.440 4.660 0.000 0.000 0.294 109 W C 2.621 179.200 176.519 0.100 0.000 1.212 109 W CA 1.625 59.089 57.345 0.198 0.000 1.271 109 W CB -0.051 29.578 29.460 0.281 0.000 1.126 109 W HN -0.056 nan 8.180 nan 0.000 0.535 110 K N 0.237 120.793 120.400 0.259 0.000 2.113 110 K HA -0.239 4.081 4.320 0.001 0.000 0.208 110 K C 1.795 178.326 176.600 -0.114 0.000 1.047 110 K CA 1.966 58.280 56.287 0.045 0.000 0.928 110 K CB -0.129 32.462 32.500 0.153 0.000 0.716 110 K HN 0.052 nan 8.250 nan 0.000 0.446 111 E N 0.213 120.386 120.200 -0.045 0.000 2.075 111 E HA -0.044 4.306 4.350 0.001 0.000 0.190 111 E C 2.083 178.627 176.600 -0.095 0.000 0.969 111 E CA 0.491 56.864 56.400 -0.045 0.000 0.815 111 E CB -0.098 29.612 29.700 0.016 0.000 0.776 111 E HN 0.248 nan 8.360 nan 0.000 0.457 112 R N 1.440 121.859 120.500 -0.135 0.000 2.119 112 R HA -0.121 4.219 4.340 0.001 0.000 0.246 112 R C 2.141 178.314 176.300 -0.211 0.000 1.146 112 R CA 0.958 56.946 56.100 -0.186 0.000 0.962 112 R CB -0.653 29.461 30.300 -0.310 0.000 0.863 112 R HN 0.209 nan 8.270 nan 0.000 0.442 113 K N 1.241 121.377 120.400 -0.440 0.000 2.173 113 K HA -0.157 4.163 4.320 0.001 0.000 0.207 113 K C 1.027 177.497 176.600 -0.218 0.000 1.046 113 K CA 1.417 57.424 56.287 -0.467 0.000 0.929 113 K CB -0.003 32.042 32.500 -0.758 0.000 0.720 113 K HN 0.370 nan 8.250 nan 0.000 0.453 114 K N 0.000 120.310 120.400 -0.149 0.000 2.780 114 K HA 0.000 4.320 4.320 0.001 0.000 0.191 114 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 114 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543