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 2pyq_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXGKRDDLIA QYADDLRNKC GXEPDXALLE KVTKGCGPAI YNRDASTVAG DATA SEQUENCE SDTAELETIK KNFLXKKLGL ADSESLXGGI QSVIETYGRS ERNKYRAVVY DATA SEQUENCE YXLTKHFGKE SVYG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.893 174.900 -0.012 0.000 0.946 0 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 3 K N 0.254 120.584 120.400 -0.116 0.000 2.097 3 K HA -0.083 4.238 4.320 0.002 0.000 0.206 3 K C 2.732 179.173 176.600 -0.266 0.000 1.049 3 K CA 2.186 58.326 56.287 -0.245 0.000 0.933 3 K CB -0.095 32.075 32.500 -0.549 0.000 0.717 3 K HN 0.341 nan 8.250 nan 0.000 0.442 4 R N 0.677 121.046 120.500 -0.219 0.000 2.070 4 R HA -0.104 4.237 4.340 0.002 0.000 0.233 4 R C 1.514 177.692 176.300 -0.203 0.000 1.137 4 R CA 2.232 58.214 56.100 -0.196 0.000 0.945 4 R CB -1.192 29.033 30.300 -0.124 0.000 0.845 4 R HN 0.512 nan 8.270 nan 0.000 0.430 5 D N 0.456 120.761 120.400 -0.157 0.000 2.144 5 D HA -0.105 4.536 4.640 0.002 0.000 0.199 5 D C 1.742 177.925 176.300 -0.194 0.000 0.984 5 D CA 1.626 55.534 54.000 -0.153 0.000 0.834 5 D CB -0.562 40.177 40.800 -0.101 0.000 0.955 5 D HN 0.427 nan 8.370 nan 0.000 0.465 6 D N 0.354 120.636 120.400 -0.197 0.000 2.117 6 D HA -0.094 4.547 4.640 0.002 0.000 0.197 6 D C 2.379 178.473 176.300 -0.344 0.000 0.987 6 D CA 0.370 54.242 54.000 -0.214 0.000 0.829 6 D CB -0.300 40.400 40.800 -0.168 0.000 0.961 6 D HN 0.230 nan 8.370 nan 0.000 0.460 7 L N 0.349 121.296 121.223 -0.460 0.000 1.994 7 L HA -0.130 4.211 4.340 0.002 0.000 0.208 7 L C 2.562 178.723 176.870 -1.183 0.000 1.071 7 L CA 0.791 55.129 54.840 -0.837 0.000 0.745 7 L CB -0.291 41.310 42.059 -0.762 0.000 0.892 7 L HN 0.004 nan 8.230 nan 0.000 0.431 8 I N -0.261 119.872 120.570 -0.728 0.000 2.208 8 I HA -0.311 3.860 4.170 0.002 0.000 0.245 8 I C 2.776 178.699 176.117 -0.324 0.000 1.097 8 I CA 1.177 62.199 61.300 -0.464 0.000 1.363 8 I CB -0.465 37.417 38.000 -0.196 0.000 1.051 8 I HN 0.230 nan 8.210 nan 0.000 0.413 9 A N 0.109 122.759 122.820 -0.282 0.000 1.908 9 A HA -0.305 4.016 4.320 0.002 0.000 0.218 9 A C 2.240 179.715 177.584 -0.183 0.000 1.181 9 A CA 2.049 53.974 52.037 -0.187 0.000 0.627 9 A CB -0.629 18.280 19.000 -0.151 0.000 0.818 9 A HN 0.410 nan 8.150 nan 0.000 0.445 10 Q N -1.147 118.486 119.800 -0.278 0.000 2.084 10 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 10 Q C 1.780 177.734 176.000 -0.076 0.000 0.978 10 Q CA 1.985 57.667 55.803 -0.202 0.000 0.844 10 Q CB -0.562 27.989 28.738 -0.312 0.000 0.898 10 Q HN 0.699 nan 8.270 nan 0.000 0.426 11 Y N -0.131 120.039 120.300 -0.216 0.000 2.128 11 Y HA -0.101 4.450 4.550 0.001 0.000 0.284 11 Y C 2.341 178.131 175.900 -0.184 0.000 1.154 11 Y CA 0.857 58.847 58.100 -0.184 0.000 1.149 11 Y CB -1.450 36.878 38.460 -0.219 0.000 0.976 11 Y HN 0.246 nan 8.280 nan 0.000 0.505 12 A N -0.112 122.692 122.820 -0.027 0.000 1.902 12 A HA -0.218 4.103 4.320 0.002 0.000 0.217 12 A C 2.221 179.763 177.584 -0.069 0.000 1.181 12 A CA 1.916 53.897 52.037 -0.092 0.000 0.623 12 A CB -0.853 18.092 19.000 -0.090 0.000 0.818 12 A HN 0.455 nan 8.150 nan 0.000 0.443 13 D N -0.222 120.154 120.400 -0.040 0.000 2.097 13 D HA -0.164 4.477 4.640 0.002 0.000 0.195 13 D C 1.186 177.489 176.300 0.005 0.000 0.989 13 D CA 1.549 55.539 54.000 -0.017 0.000 0.827 13 D CB -0.190 40.605 40.800 -0.008 0.000 0.966 13 D HN 0.332 nan 8.370 nan 0.000 0.456 14 D N 0.332 120.757 120.400 0.040 0.000 2.104 14 D HA -0.129 4.512 4.640 0.002 0.000 0.194 14 D C 2.330 178.588 176.300 -0.070 0.000 0.994 14 D CA 0.497 54.530 54.000 0.056 0.000 0.830 14 D CB -0.448 40.456 40.800 0.173 0.000 0.959 14 D HN 0.279 nan 8.370 nan 0.000 0.452 15 L N 0.065 121.210 121.223 -0.129 0.000 2.012 15 L HA -0.165 4.176 4.340 0.002 0.000 0.210 15 L C 2.614 179.428 176.870 -0.093 0.000 1.073 15 L CA 1.237 55.974 54.840 -0.172 0.000 0.748 15 L CB -0.248 41.657 42.059 -0.257 0.000 0.891 15 L HN -0.024 nan 8.230 nan 0.000 0.431 16 R N -0.107 120.353 120.500 -0.067 0.000 2.057 16 R HA -0.095 4.246 4.340 0.002 0.000 0.229 16 R C 1.884 178.172 176.300 -0.019 0.000 1.136 16 R CA 1.589 57.667 56.100 -0.036 0.000 0.952 16 R CB 0.025 30.307 30.300 -0.031 0.000 0.848 16 R HN 0.355 nan 8.270 nan 0.000 0.430 17 N N -0.111 118.583 118.700 -0.010 0.000 2.392 17 N HA -0.005 4.736 4.740 0.002 0.000 0.177 17 N C 0.870 176.393 175.510 0.021 0.000 1.066 17 N CA 0.676 53.730 53.050 0.007 0.000 0.895 17 N CB 0.527 39.022 38.487 0.013 0.000 0.988 17 N HN 0.271 nan 8.380 nan 0.000 0.457 18 K N -0.243 120.171 120.400 0.024 0.000 2.240 18 K HA 0.221 4.543 4.320 0.002 0.000 0.202 18 K C 1.447 178.061 176.600 0.023 0.000 1.053 18 K CA 0.473 56.791 56.287 0.052 0.000 0.973 18 K CB 0.348 32.925 32.500 0.129 0.000 0.924 18 K HN 0.038 nan 8.250 nan 0.000 0.477 19 C N 1.298 120.576 119.300 -0.036 0.000 2.696 19 C HA 0.288 4.749 4.460 0.002 0.000 0.264 19 C C 1.137 176.115 174.990 -0.020 0.000 1.288 19 C CA -0.226 58.762 59.018 -0.050 0.000 1.717 19 C CB -1.023 26.636 27.740 -0.137 0.000 1.893 19 C HN 0.729 nan 8.230 nan 0.000 0.577 23 P HA 0.444 nan 4.420 nan 0.000 0.276 23 P C -0.761 176.559 177.300 0.033 0.000 1.235 23 P CA -0.183 62.883 63.100 -0.058 0.000 0.772 23 P CB 1.209 32.805 31.700 -0.174 0.000 0.871 27 L N 0.401 121.667 121.223 0.071 0.000 2.027 27 L HA 0.029 4.370 4.340 0.002 0.000 0.206 27 L C 2.127 179.029 176.870 0.054 0.000 1.074 27 L CA 2.578 57.443 54.840 0.042 0.000 0.745 27 L CB -0.602 41.492 42.059 0.059 0.000 0.898 27 L HN 0.495 nan 8.230 nan 0.000 0.433 28 L N -0.119 121.203 121.223 0.166 0.000 2.043 28 L HA -0.229 4.112 4.340 0.002 0.000 0.212 28 L C 2.495 179.384 176.870 0.032 0.000 1.075 28 L CA 2.174 57.065 54.840 0.085 0.000 0.752 28 L CB -0.863 41.145 42.059 -0.084 0.000 0.891 28 L HN 0.505 nan 8.230 nan 0.000 0.432 29 E N -0.076 120.138 120.200 0.024 0.000 2.077 29 E HA -0.233 4.118 4.350 0.002 0.000 0.193 29 E C 2.129 178.745 176.600 0.027 0.000 0.989 29 E CA 1.728 58.144 56.400 0.025 0.000 0.800 29 E CB -0.137 29.575 29.700 0.020 0.000 0.746 29 E HN 0.523 nan 8.360 nan 0.000 0.452 30 K N -0.395 120.005 120.400 0.000 0.000 2.057 30 K HA -0.075 4.246 4.320 0.002 0.000 0.207 30 K C 2.163 178.748 176.600 -0.024 0.000 1.049 30 K CA 1.399 57.700 56.287 0.022 0.000 0.931 30 K CB -0.170 32.342 32.500 0.021 0.000 0.714 30 K HN 0.017 nan 8.250 nan 0.000 0.440 31 V N 1.359 121.118 119.914 -0.258 0.000 2.343 31 V HA -0.245 3.876 4.120 0.002 0.000 0.247 31 V C 2.122 178.258 176.094 0.070 0.000 1.051 31 V CA 2.102 64.304 62.300 -0.164 0.000 1.036 31 V CB -0.654 31.082 31.823 -0.145 0.000 0.654 31 V HN 0.401 nan 8.190 nan 0.000 0.451 32 T N -0.501 114.084 114.554 0.053 0.000 2.746 32 T HA -0.190 4.161 4.350 0.002 0.000 0.267 32 T C 1.948 176.707 174.700 0.100 0.000 1.039 32 T CA 1.364 63.520 62.100 0.092 0.000 1.142 32 T CB -0.207 68.744 68.868 0.138 0.000 0.866 32 T HN 0.452 nan 8.240 nan 0.000 0.444 33 K N 0.554 121.016 120.400 0.103 0.000 2.032 33 K HA -0.086 4.235 4.320 0.002 0.000 0.209 33 K C 2.622 179.307 176.600 0.143 0.000 1.048 33 K CA 1.416 57.769 56.287 0.110 0.000 0.927 33 K CB -0.575 31.993 32.500 0.112 0.000 0.712 33 K HN 0.403 nan 8.250 nan 0.000 0.441 34 G N 0.751 109.681 108.800 0.216 0.000 2.448 34 G HA2 -0.239 3.722 3.960 0.002 0.000 0.219 34 G HA3 -0.239 3.722 3.960 0.002 0.000 0.219 34 G C 1.560 176.589 174.900 0.216 0.000 1.127 34 G CA 0.795 46.051 45.100 0.260 0.000 0.766 34 G HN 0.315 nan 8.290 nan 0.000 0.552 35 C N -0.303 119.095 119.300 0.164 0.000 2.450 35 C HA 0.501 4.962 4.460 0.002 0.000 0.279 35 C C 1.694 176.726 174.990 0.070 0.000 1.335 35 C CA 0.565 59.634 59.018 0.084 0.000 1.749 35 C CB -1.102 26.627 27.740 -0.018 0.000 1.963 35 C HN 0.860 nan 8.230 nan 0.000 0.501 36 G N -0.079 108.766 108.800 0.075 0.000 2.325 36 G HA2 0.207 4.168 3.960 0.002 0.000 0.285 36 G HA3 0.207 4.168 3.960 0.002 0.000 0.285 36 G C -3.020 171.906 174.900 0.044 0.000 1.303 36 G CA -0.708 44.428 45.100 0.060 0.000 0.970 36 G HN 0.011 nan 8.290 nan 0.000 0.490 37 P HA 0.523 nan 4.420 nan 0.000 0.272 37 P C 0.350 177.640 177.300 -0.016 0.000 1.240 37 P CA 0.524 63.633 63.100 0.015 0.000 0.791 37 P CB 0.548 32.265 31.700 0.028 0.000 0.978 38 A N 1.821 124.600 122.820 -0.069 0.000 2.567 38 A HA 0.178 4.499 4.320 0.002 0.000 0.240 38 A C 0.204 177.664 177.584 -0.207 0.000 1.053 38 A CA 0.176 52.113 52.037 -0.167 0.000 0.755 38 A CB -0.996 17.845 19.000 -0.265 0.000 0.978 38 A HN 0.391 nan 8.150 nan 0.000 0.507 39 I N 2.463 122.929 120.570 -0.173 0.000 2.336 39 I HA 0.275 4.446 4.170 0.002 0.000 0.292 39 I C 0.249 176.271 176.117 -0.158 0.000 0.991 39 I CA 0.135 61.382 61.300 -0.088 0.000 1.227 39 I CB 1.112 39.119 38.000 0.011 0.000 1.366 39 I HN 0.688 nan 8.210 nan 0.000 0.466 40 Y N 2.044 122.352 120.300 0.013 0.000 2.448 40 Y HA 0.058 4.609 4.550 0.001 0.000 0.289 40 Y C 1.316 177.229 175.900 0.021 0.000 1.114 40 Y CA 0.292 58.397 58.100 0.010 0.000 1.235 40 Y CB 0.022 38.485 38.460 0.004 0.000 1.045 40 Y HN 0.522 nan 8.280 nan 0.000 0.554 41 N N 1.318 120.123 118.700 0.175 0.000 2.482 41 N HA 0.112 4.853 4.740 0.002 0.000 0.242 41 N C 1.280 176.846 175.510 0.093 0.000 1.100 41 N CA 0.386 53.503 53.050 0.113 0.000 0.946 41 N CB 0.553 39.094 38.487 0.089 0.000 1.227 41 N HN 0.286 nan 8.380 nan 0.000 0.508 42 R N 2.936 123.492 120.500 0.095 0.000 2.133 42 R HA -0.197 4.144 4.340 0.002 0.000 0.247 42 R C 1.314 177.655 176.300 0.068 0.000 1.151 42 R CA 2.213 58.379 56.100 0.109 0.000 0.971 42 R CB -1.422 28.934 30.300 0.094 0.000 0.866 42 R HN 0.649 nan 8.270 nan 0.000 0.447 43 D N 0.217 120.639 120.400 0.037 0.000 2.158 43 D HA -0.085 4.556 4.640 0.002 0.000 0.197 43 D C 2.080 178.387 176.300 0.012 0.000 0.995 43 D CA 1.878 55.884 54.000 0.010 0.000 0.846 43 D CB -0.432 40.374 40.800 0.010 0.000 0.941 43 D HN 0.591 nan 8.370 nan 0.000 0.456 44 A N 0.424 123.264 122.820 0.033 0.000 2.119 44 A HA -0.036 4.285 4.320 0.002 0.000 0.216 44 A C 2.086 179.689 177.584 0.032 0.000 1.152 44 A CA 1.328 53.383 52.037 0.030 0.000 0.708 44 A CB -0.181 18.843 19.000 0.040 0.000 0.805 44 A HN 0.267 nan 8.150 nan 0.000 0.460 45 S N -0.707 115.033 115.700 0.068 0.000 2.575 45 S HA 0.110 4.581 4.470 0.002 0.000 0.215 45 S C 0.790 175.448 174.600 0.097 0.000 0.966 45 S CA 0.469 58.737 58.200 0.113 0.000 0.911 45 S CB -0.707 62.635 63.200 0.236 0.000 0.780 45 S HN 0.615 nan 8.310 nan 0.000 0.514 46 T N -0.607 113.944 114.554 -0.005 0.000 2.940 46 T HA 0.738 5.089 4.350 0.002 0.000 0.288 46 T C -0.542 174.092 174.700 -0.111 0.000 1.033 46 T CA -0.786 61.244 62.100 -0.116 0.000 1.033 46 T CB 1.662 70.393 68.868 -0.228 0.000 1.079 46 T HN -0.017 nan 8.240 nan 0.000 0.496 47 V N 1.540 121.371 119.914 -0.137 0.000 2.435 47 V HA 0.659 4.780 4.120 0.002 0.000 0.290 47 V C 0.567 176.599 176.094 -0.103 0.000 1.030 47 V CA -1.057 61.186 62.300 -0.096 0.000 0.881 47 V CB 1.234 33.014 31.823 -0.070 0.000 0.983 47 V HN 1.236 nan 8.190 nan 0.000 0.445 48 A N 3.752 126.532 122.820 -0.067 0.000 2.539 48 A HA 0.523 4.844 4.320 0.002 0.000 0.306 48 A C 1.525 179.081 177.584 -0.046 0.000 1.392 48 A CA 0.295 52.295 52.037 -0.063 0.000 1.060 48 A CB 0.078 19.053 19.000 -0.042 0.000 1.134 48 A HN 1.124 nan 8.150 nan 0.000 0.542 49 G N 1.583 110.345 108.800 -0.064 0.000 2.450 49 G HA2 -0.203 3.758 3.960 0.002 0.000 0.220 49 G HA3 -0.203 3.758 3.960 0.002 0.000 0.220 49 G C 1.492 176.378 174.900 -0.022 0.000 1.130 49 G CA 1.339 46.415 45.100 -0.041 0.000 0.760 49 G HN 1.110 nan 8.290 nan 0.000 0.557 50 S N -0.715 114.968 115.700 -0.028 0.000 2.605 50 S HA 0.159 4.630 4.470 0.002 0.000 0.217 50 S C 0.129 174.723 174.600 -0.010 0.000 0.958 50 S CA 0.020 58.209 58.200 -0.017 0.000 0.919 50 S CB 0.274 63.460 63.200 -0.023 0.000 0.780 50 S HN 0.242 nan 8.310 nan 0.000 0.507 51 D N 1.119 121.515 120.400 -0.008 0.000 2.373 51 D HA 0.389 5.030 4.640 0.002 0.000 0.227 51 D C 1.008 177.314 176.300 0.009 0.000 1.091 51 D CA -0.123 53.877 54.000 -0.001 0.000 0.840 51 D CB 1.312 42.110 40.800 -0.003 0.000 1.060 51 D HN -0.051 nan 8.370 nan 0.000 0.502 52 T N 2.521 117.081 114.554 0.010 0.000 2.635 52 T HA -0.232 4.119 4.350 0.002 0.000 0.267 52 T C 1.861 176.574 174.700 0.021 0.000 1.040 52 T CA 1.771 63.880 62.100 0.016 0.000 1.156 52 T CB -0.238 68.638 68.868 0.013 0.000 0.863 52 T HN 0.583 nan 8.240 nan 0.000 0.430 53 A N 1.116 123.948 122.820 0.019 0.000 1.933 53 A HA -0.129 4.192 4.320 0.002 0.000 0.218 53 A C 2.158 179.761 177.584 0.031 0.000 1.175 53 A CA 2.110 54.160 52.037 0.023 0.000 0.628 53 A CB -0.601 18.410 19.000 0.018 0.000 0.814 53 A HN 0.660 nan 8.150 nan 0.000 0.444 54 E N 0.236 120.454 120.200 0.030 0.000 2.106 54 E HA -0.124 4.227 4.350 0.002 0.000 0.192 54 E C 1.794 178.428 176.600 0.058 0.000 0.984 54 E CA 1.214 57.638 56.400 0.040 0.000 0.806 54 E CB -0.357 29.358 29.700 0.025 0.000 0.750 54 E HN 0.592 nan 8.360 nan 0.000 0.458 55 L N 0.596 121.850 121.223 0.051 0.000 2.093 55 L HA -0.106 4.235 4.340 0.002 0.000 0.208 55 L C 2.456 179.365 176.870 0.064 0.000 1.085 55 L CA 1.016 55.894 54.840 0.063 0.000 0.755 55 L CB -0.537 41.552 42.059 0.051 0.000 0.904 55 L HN 0.164 nan 8.230 nan 0.000 0.435 56 E N -0.116 120.113 120.200 0.049 0.000 2.153 56 E HA -0.151 4.200 4.350 0.002 0.000 0.194 56 E C 2.177 178.806 176.600 0.049 0.000 0.988 56 E CA 1.507 57.933 56.400 0.042 0.000 0.811 56 E CB -0.372 29.346 29.700 0.031 0.000 0.746 56 E HN 0.436 nan 8.360 nan 0.000 0.466 57 T N 1.438 116.028 114.554 0.060 0.000 2.812 57 T HA -0.012 4.339 4.350 0.002 0.000 0.264 57 T C 2.115 176.876 174.700 0.102 0.000 1.042 57 T CA 0.597 62.740 62.100 0.072 0.000 1.140 57 T CB -0.110 68.802 68.868 0.074 0.000 0.870 57 T HN 0.099 nan 8.240 nan 0.000 0.445 58 I N 0.940 121.586 120.570 0.126 0.000 2.226 58 I HA -0.167 4.004 4.170 0.002 0.000 0.245 58 I C 2.592 178.784 176.117 0.125 0.000 1.100 58 I CA 1.253 62.651 61.300 0.165 0.000 1.374 58 I CB -0.291 37.827 38.000 0.196 0.000 1.057 58 I HN 0.185 nan 8.210 nan 0.000 0.413 59 K N 1.944 122.395 120.400 0.085 0.000 2.002 59 K HA -0.242 4.079 4.320 0.002 0.000 0.209 59 K C 2.228 178.829 176.600 0.001 0.000 1.048 59 K CA 1.950 58.261 56.287 0.040 0.000 0.930 59 K CB -0.046 32.474 32.500 0.034 0.000 0.714 59 K HN 0.351 nan 8.250 nan 0.000 0.438 60 K N -0.633 119.776 120.400 0.015 0.000 2.044 60 K HA -0.050 4.271 4.320 0.002 0.000 0.204 60 K C 1.619 178.214 176.600 -0.008 0.000 1.049 60 K CA 1.448 57.732 56.287 -0.005 0.000 0.945 60 K CB -0.194 32.310 32.500 0.006 0.000 0.724 60 K HN 0.039 nan 8.250 nan 0.000 0.440 61 N N -0.274 118.446 118.700 0.033 0.000 2.336 61 N HA -0.017 4.724 4.740 0.002 0.000 0.177 61 N C 1.383 176.923 175.510 0.049 0.000 1.018 61 N CA 0.786 53.865 53.050 0.047 0.000 0.878 61 N CB -0.165 38.378 38.487 0.092 0.000 0.997 61 N HN 0.186 nan 8.380 nan 0.000 0.433 62 F N 1.389 121.259 119.950 -0.134 0.000 2.222 62 F HA 0.307 4.835 4.527 0.002 0.000 0.285 62 F C 0.979 176.641 175.800 -0.230 0.000 1.068 62 F CA 0.017 57.856 58.000 -0.268 0.000 1.265 62 F CB -0.377 38.252 39.000 -0.617 0.000 1.087 62 F HN -0.213 nan 8.300 nan 0.000 0.511 66 K N 1.001 121.240 120.400 -0.269 0.000 2.121 66 K HA 0.381 4.702 4.320 0.002 0.000 0.203 66 K C 2.019 178.356 176.600 -0.438 0.000 1.041 66 K CA 1.172 57.258 56.287 -0.336 0.000 0.969 66 K CB -0.008 32.286 32.500 -0.343 0.000 0.799 66 K HN 0.381 nan 8.250 nan 0.000 0.456 67 L N 0.384 121.248 121.223 -0.600 0.000 2.478 67 L HA 0.073 4.414 4.340 0.002 0.000 0.223 67 L C 1.008 177.683 176.870 -0.324 0.000 1.140 67 L CA 0.688 55.236 54.840 -0.487 0.000 0.842 67 L CB -0.590 41.133 42.059 -0.560 0.000 0.953 67 L HN 0.440 nan 8.230 nan 0.000 0.452 68 G N 0.829 109.456 108.800 -0.288 0.000 2.147 68 G HA2 -0.279 3.682 3.960 0.002 0.000 0.244 68 G HA3 -0.279 3.682 3.960 0.002 0.000 0.244 68 G C 0.153 174.934 174.900 -0.198 0.000 1.005 68 G CA -0.105 44.871 45.100 -0.207 0.000 0.713 68 G HN 0.239 nan 8.290 nan 0.000 0.515 69 L N 0.381 121.451 121.223 -0.255 0.000 2.395 69 L HA 0.644 4.985 4.340 0.002 0.000 0.269 69 L C 1.190 177.943 176.870 -0.194 0.000 1.133 69 L CA -0.200 54.484 54.840 -0.259 0.000 0.812 69 L CB 1.094 42.897 42.059 -0.426 0.000 1.125 69 L HN 0.331 nan 8.230 nan 0.000 0.452 70 A N 1.320 124.050 122.820 -0.150 0.000 2.304 70 A HA 0.161 4.482 4.320 0.002 0.000 0.271 70 A C -0.325 177.201 177.584 -0.096 0.000 1.091 70 A CA -0.482 51.492 52.037 -0.104 0.000 0.812 70 A CB 0.327 19.283 19.000 -0.073 0.000 1.056 70 A HN 0.706 nan 8.150 nan 0.000 0.489 71 D N 0.708 121.068 120.400 -0.068 0.000 2.382 71 D HA 0.405 5.046 4.640 0.002 0.000 0.259 71 D C 0.011 176.293 176.300 -0.029 0.000 1.224 71 D CA 1.219 55.191 54.000 -0.048 0.000 0.894 71 D CB 0.116 40.896 40.800 -0.033 0.000 1.127 71 D HN 0.721 nan 8.370 nan 0.000 0.487 72 S N 0.717 116.407 115.700 -0.017 0.000 2.615 72 S HA 0.130 4.601 4.470 0.002 0.000 0.268 72 S C 0.658 175.276 174.600 0.030 0.000 1.146 72 S CA -0.415 57.789 58.200 0.007 0.000 0.818 72 S CB 1.339 64.545 63.200 0.010 0.000 1.111 72 S HN 0.171 nan 8.310 nan 0.000 0.465 73 E N 1.289 121.513 120.200 0.040 0.000 2.118 73 E HA -0.164 4.187 4.350 0.002 0.000 0.195 73 E C 2.026 178.681 176.600 0.091 0.000 0.992 73 E CA 2.438 58.870 56.400 0.054 0.000 0.804 73 E CB -1.111 28.616 29.700 0.044 0.000 0.741 73 E HN 1.022 nan 8.360 nan 0.000 0.458 74 S N 0.195 115.964 115.700 0.117 0.000 2.419 74 S HA -0.033 4.438 4.470 0.002 0.000 0.235 74 S C 1.364 176.160 174.600 0.328 0.000 1.019 74 S CA 0.846 59.173 58.200 0.212 0.000 0.982 74 S CB -0.762 62.583 63.200 0.242 0.000 0.789 74 S HN 0.474 nan 8.310 nan 0.000 0.490 78 G N 1.343 110.195 108.800 0.088 0.000 2.402 78 G HA2 -0.021 3.940 3.960 0.002 0.000 0.216 78 G HA3 -0.021 3.940 3.960 0.002 0.000 0.216 78 G C 1.750 176.552 174.900 -0.164 0.000 1.162 78 G CA 1.245 46.216 45.100 -0.214 0.000 0.777 78 G HN 0.439 nan 8.290 nan 0.000 0.539 79 I N 0.252 120.857 120.570 0.057 0.000 2.179 79 I HA -0.227 3.944 4.170 0.002 0.000 0.242 79 I C 3.043 179.169 176.117 0.015 0.000 1.088 79 I CA 1.257 62.596 61.300 0.065 0.000 1.357 79 I CB -0.285 37.780 38.000 0.108 0.000 1.051 79 I HN 0.218 nan 8.210 nan 0.000 0.409 80 Q N -0.161 119.645 119.800 0.009 0.000 2.096 80 Q HA -0.224 4.117 4.340 0.002 0.000 0.204 80 Q C 2.412 178.398 176.000 -0.023 0.000 0.982 80 Q CA 1.984 57.788 55.803 0.002 0.000 0.850 80 Q CB -0.245 28.500 28.738 0.011 0.000 0.901 80 Q HN 0.420 nan 8.270 nan 0.000 0.422 81 S N -0.114 115.541 115.700 -0.075 0.000 2.353 81 S HA -0.145 4.326 4.470 0.002 0.000 0.222 81 S C 2.015 176.561 174.600 -0.089 0.000 1.035 81 S CA 1.295 59.432 58.200 -0.105 0.000 1.025 81 S CB -0.221 62.852 63.200 -0.211 0.000 0.902 81 S HN 0.228 nan 8.310 nan 0.000 0.440 82 V N 2.516 122.358 119.914 -0.119 0.000 2.343 82 V HA -0.136 3.985 4.120 0.002 0.000 0.247 82 V C 2.422 178.550 176.094 0.056 0.000 1.051 82 V CA 1.513 63.789 62.300 -0.039 0.000 1.036 82 V CB -0.587 31.224 31.823 -0.021 0.000 0.654 82 V HN 0.501 nan 8.190 nan 0.000 0.451 83 I N 0.292 120.895 120.570 0.056 0.000 2.252 83 I HA -0.189 3.982 4.170 0.002 0.000 0.245 83 I C 2.773 178.934 176.117 0.072 0.000 1.102 83 I CA 1.885 63.234 61.300 0.081 0.000 1.385 83 I CB -1.192 36.833 38.000 0.042 0.000 1.064 83 I HN 0.452 nan 8.210 nan 0.000 0.414 84 E N 0.613 120.836 120.200 0.039 0.000 2.077 84 E HA -0.193 4.158 4.350 0.002 0.000 0.193 84 E C 2.205 178.835 176.600 0.051 0.000 0.989 84 E CA 1.850 58.270 56.400 0.033 0.000 0.800 84 E CB -0.578 29.131 29.700 0.014 0.000 0.746 84 E HN 0.595 nan 8.360 nan 0.000 0.452 85 T N -0.057 114.528 114.554 0.050 0.000 2.708 85 T HA -0.128 4.224 4.350 0.002 0.000 0.266 85 T C 1.520 176.282 174.700 0.104 0.000 1.037 85 T CA 1.454 63.584 62.100 0.050 0.000 1.146 85 T CB -0.607 68.272 68.868 0.019 0.000 0.865 85 T HN 0.417 nan 8.240 nan 0.000 0.435 86 Y N 1.736 122.034 120.300 -0.002 0.000 2.181 86 Y HA 0.222 4.773 4.550 0.002 0.000 0.288 86 Y C 1.408 177.303 175.900 -0.008 0.000 1.146 86 Y CA 0.763 58.862 58.100 -0.002 0.000 1.164 86 Y CB -0.548 37.906 38.460 -0.010 0.000 0.982 86 Y HN 0.395 nan 8.280 nan 0.000 0.515 87 G N -2.824 106.075 108.800 0.165 0.000 2.764 87 G HA2 0.225 4.186 3.960 0.002 0.000 0.678 87 G HA3 0.225 4.186 3.960 0.002 0.000 0.678 87 G C 0.438 175.341 174.900 0.005 0.000 1.341 87 G CA -0.111 45.029 45.100 0.068 0.000 0.836 87 G HN 0.366 nan 8.290 nan 0.000 0.632 88 R N 0.367 120.867 120.500 0.000 0.000 2.105 88 R HA 0.069 4.410 4.340 0.002 0.000 0.239 88 R C 2.687 178.966 176.300 -0.036 0.000 1.135 88 R CA 2.891 58.979 56.100 -0.019 0.000 0.967 88 R CB -0.988 29.307 30.300 -0.009 0.000 0.861 88 R HN 1.281 nan 8.270 nan 0.000 0.442 89 S N 0.301 115.985 115.700 -0.027 0.000 2.561 89 S HA 0.001 4.472 4.470 0.002 0.000 0.225 89 S C 0.525 175.090 174.600 -0.060 0.000 0.977 89 S CA 0.366 58.545 58.200 -0.034 0.000 0.926 89 S CB 0.012 63.202 63.200 -0.017 0.000 0.769 89 S HN 0.693 nan 8.310 nan 0.000 0.533 90 E N 1.755 121.901 120.200 -0.090 0.000 2.180 90 E HA 0.186 4.537 4.350 0.002 0.000 0.283 90 E C 0.601 177.073 176.600 -0.213 0.000 1.061 90 E CA -0.031 56.274 56.400 -0.159 0.000 0.861 90 E CB 0.373 29.931 29.700 -0.235 0.000 1.056 90 E HN 0.116 nan 8.360 nan 0.000 0.407 91 R N 3.161 123.552 120.500 -0.183 0.000 2.280 91 R HA 0.195 4.536 4.340 0.002 0.000 0.195 91 R C -0.159 175.991 176.300 -0.251 0.000 0.935 91 R CA 0.154 56.145 56.100 -0.181 0.000 1.033 91 R CB 0.383 30.612 30.300 -0.118 0.000 0.964 91 R HN 0.314 nan 8.270 nan 0.000 0.489 92 N N 1.595 120.090 118.700 -0.342 0.000 3.012 92 N HA 0.091 4.832 4.740 0.002 0.000 0.270 92 N C -1.174 173.874 175.510 -0.770 0.000 1.469 92 N CA -0.083 52.653 53.050 -0.523 0.000 0.928 92 N CB 1.114 39.305 38.487 -0.493 0.000 1.219 92 N HN -0.019 nan 8.380 nan 0.000 0.492 93 K N 1.547 121.522 120.400 -0.709 0.000 2.262 93 K HA 0.151 4.472 4.320 0.002 0.000 0.288 93 K C -0.435 175.927 176.600 -0.397 0.000 1.090 93 K CA -0.282 55.481 56.287 -0.874 0.000 0.918 93 K CB 0.241 32.317 32.500 -0.707 0.000 1.139 93 K HN 0.213 nan 8.250 nan 0.000 0.462 94 Y N 1.753 122.064 120.300 0.017 0.000 2.526 94 Y HA -0.042 4.509 4.550 0.002 0.000 0.330 94 Y C 1.783 177.595 175.900 -0.145 0.000 1.156 94 Y CA 0.022 58.106 58.100 -0.026 0.000 1.419 94 Y CB 0.405 38.873 38.460 0.012 0.000 1.250 94 Y HN 0.497 nan 8.280 nan 0.000 0.540 95 R N 2.374 122.805 120.500 -0.115 0.000 2.096 95 R HA -0.180 4.161 4.340 0.002 0.000 0.235 95 R C 1.991 177.950 176.300 -0.568 0.000 1.127 95 R CA 1.303 57.179 56.100 -0.374 0.000 0.968 95 R CB -0.208 29.805 30.300 -0.478 0.000 0.861 95 R HN 0.902 nan 8.270 nan 0.000 0.440 96 A N 0.305 122.805 122.820 -0.534 0.000 1.940 96 A HA -0.115 4.206 4.320 0.002 0.000 0.219 96 A C 2.220 179.573 177.584 -0.385 0.000 1.176 96 A CA 1.667 53.377 52.037 -0.546 0.000 0.631 96 A CB -0.486 18.003 19.000 -0.853 0.000 0.814 96 A HN 0.232 nan 8.150 nan 0.000 0.446 97 V N -0.488 119.192 119.914 -0.390 0.000 2.358 97 V HA -0.206 3.915 4.120 0.002 0.000 0.246 97 V C 2.560 178.641 176.094 -0.022 0.000 1.047 97 V CA 1.863 64.046 62.300 -0.195 0.000 1.035 97 V CB -0.746 30.981 31.823 -0.159 0.000 0.658 97 V HN 0.373 nan 8.190 nan 0.000 0.452 98 V N -0.991 118.952 119.914 0.048 0.000 2.295 98 V HA -0.262 3.859 4.120 0.002 0.000 0.246 98 V C 2.320 178.538 176.094 0.205 0.000 1.049 98 V CA 2.003 64.388 62.300 0.142 0.000 1.024 98 V CB -0.810 31.105 31.823 0.153 0.000 0.648 98 V HN 0.470 nan 8.190 nan 0.000 0.447 99 Y N -0.918 119.282 120.300 -0.167 0.000 2.181 99 Y HA -0.094 4.457 4.550 0.001 0.000 0.288 99 Y C 1.577 177.497 175.900 0.034 0.000 1.146 99 Y CA 0.038 57.944 58.100 -0.324 0.000 1.164 99 Y CB -1.058 37.006 38.460 -0.659 0.000 0.982 99 Y HN 0.346 nan 8.280 nan 0.000 0.515 103 T N 0.695 115.450 114.554 0.336 0.000 2.684 103 T HA -0.151 4.200 4.350 0.002 0.000 0.267 103 T C 1.746 176.500 174.700 0.090 0.000 1.036 103 T CA 1.469 63.719 62.100 0.249 0.000 1.148 103 T CB -0.081 68.944 68.868 0.261 0.000 0.863 103 T HN 0.059 nan 8.240 nan 0.000 0.436 104 K N 0.663 121.019 120.400 -0.073 0.000 2.032 104 K HA -0.139 4.182 4.320 0.002 0.000 0.209 104 K C 2.145 178.729 176.600 -0.028 0.000 1.048 104 K CA 1.756 57.979 56.287 -0.107 0.000 0.927 104 K CB -0.956 31.423 32.500 -0.202 0.000 0.712 104 K HN 0.550 nan 8.250 nan 0.000 0.441 105 H N -0.724 118.277 119.070 -0.116 0.000 2.387 105 H HA -0.072 4.485 4.556 0.002 0.000 0.299 105 H C 1.199 176.328 175.328 -0.333 0.000 1.090 105 H CA 1.710 57.602 56.048 -0.259 0.000 1.332 105 H CB -0.071 29.451 29.762 -0.400 0.000 1.386 105 H HN 0.090 nan 8.280 nan 0.000 0.516 106 F N -0.391 119.569 119.950 0.016 0.000 2.765 106 F HA 0.268 4.796 4.527 0.002 0.000 0.302 106 F C 1.796 177.561 175.800 -0.058 0.000 1.111 106 F CA 0.541 58.515 58.000 -0.044 0.000 1.359 106 F CB 0.208 39.223 39.000 0.025 0.000 1.097 106 F HN 0.347 nan 8.300 nan 0.000 0.577 107 G N 0.847 109.686 108.800 0.065 0.000 2.273 107 G HA2 -0.310 3.651 3.960 0.002 0.000 0.280 107 G HA3 -0.310 3.651 3.960 0.002 0.000 0.280 107 G C 0.952 175.879 174.900 0.046 0.000 1.047 107 G CA 0.078 45.195 45.100 0.029 0.000 0.869 107 G HN 0.230 nan 8.290 nan 0.000 0.502 108 K N -0.450 119.994 120.400 0.074 0.000 2.498 108 K HA 0.224 4.545 4.320 0.002 0.000 0.207 108 K C 1.614 178.270 176.600 0.093 0.000 1.033 108 K CA 0.117 56.437 56.287 0.055 0.000 1.138 108 K CB 0.507 33.026 32.500 0.032 0.000 0.860 108 K HN 0.472 nan 8.250 nan 0.000 0.490 109 E N 0.564 120.815 120.200 0.085 0.000 2.085 109 E HA -0.183 4.168 4.350 0.002 0.000 0.194 109 E C 1.789 178.478 176.600 0.147 0.000 0.994 109 E CA 1.921 58.391 56.400 0.117 0.000 0.801 109 E CB -0.170 29.552 29.700 0.037 0.000 0.743 109 E HN 0.285 nan 8.360 nan 0.000 0.453 110 S N 0.482 116.229 115.700 0.078 0.000 2.442 110 S HA -0.158 4.313 4.470 0.002 0.000 0.236 110 S C 2.176 176.801 174.600 0.042 0.000 1.007 110 S CA 1.005 59.239 58.200 0.057 0.000 0.965 110 S CB -0.752 62.463 63.200 0.025 0.000 0.773 110 S HN 0.266 nan 8.310 nan 0.000 0.504 111 V N -1.554 118.367 119.914 0.011 0.000 2.594 111 V HA -0.077 4.044 4.120 0.002 0.000 0.253 111 V C 2.010 178.030 176.094 -0.124 0.000 1.069 111 V CA 1.245 63.489 62.300 -0.093 0.000 1.082 111 V CB -1.565 30.135 31.823 -0.206 0.000 0.680 111 V HN 0.489 nan 8.190 nan 0.000 0.469 112 Y N 2.381 122.689 120.300 0.014 0.000 2.561 112 Y HA 0.468 5.019 4.550 0.002 0.000 0.291 112 Y C 1.778 177.696 175.900 0.031 0.000 1.141 112 Y CA 0.828 58.950 58.100 0.037 0.000 1.303 112 Y CB -0.406 38.092 38.460 0.062 0.000 1.015 112 Y HN 0.674 nan 8.280 nan 0.000 0.547 113 G N 0.000 108.886 108.800 0.143 0.000 5.446 113 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 113 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 113 G CA 0.000 45.154 45.100 0.090 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925