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 3hyk_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXIVGIGIDI IELNRIEKXL DXXXKFXERI LTENERNVAK GLKGSRLTEF DATA SEQUENCE VAGRFAAKEA YSKAVGTGIG KEVSFLDIEV RNDDRGKPIL ITSTEHIVHL DATA SEQUENCE SISHSKEFAV AQVVLESS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.572 177.584 -0.019 0.000 1.274 0 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 0 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 V N 4.145 123.966 119.914 -0.154 0.000 2.488 3 V HA 0.351 4.471 4.120 -0.001 0.000 0.246 3 V C 1.099 177.101 176.094 -0.153 0.000 1.046 3 V CA 1.880 64.047 62.300 -0.223 0.000 1.053 3 V CB 0.178 31.698 31.823 -0.505 0.000 0.679 3 V HN 0.944 nan 8.190 nan 0.000 0.458 4 G N -0.633 108.093 108.800 -0.123 0.000 2.368 4 G HA2 0.536 4.495 3.960 -0.001 0.000 0.293 4 G HA3 0.536 4.495 3.960 -0.001 0.000 0.293 4 G C -1.658 173.202 174.900 -0.066 0.000 1.467 4 G CA -0.175 44.870 45.100 -0.092 0.000 0.804 4 G HN 0.328 nan 8.290 nan 0.000 0.535 5 I N -1.994 118.546 120.570 -0.051 0.000 2.969 5 I HA 0.998 5.167 4.170 -0.001 0.000 0.307 5 I C -0.082 176.019 176.117 -0.027 0.000 1.149 5 I CA -1.259 60.025 61.300 -0.026 0.000 1.008 5 I CB 2.546 40.539 38.000 -0.012 0.000 1.232 5 I HN 1.124 nan 8.210 nan 0.000 0.435 6 G N 4.152 112.949 108.800 -0.005 0.000 2.706 6 G HA2 0.692 4.652 3.960 -0.001 0.000 0.297 6 G HA3 0.692 4.652 3.960 -0.001 0.000 0.297 6 G C -2.068 172.851 174.900 0.031 0.000 1.403 6 G CA -0.646 44.457 45.100 0.005 0.000 0.954 6 G HN 0.823 nan 8.290 nan 0.000 0.500 7 I N 0.471 121.063 120.570 0.036 0.000 2.865 7 I HA 0.704 4.873 4.170 -0.001 0.000 0.302 7 I C -1.936 174.219 176.117 0.063 0.000 1.140 7 I CA -0.857 60.471 61.300 0.046 0.000 1.021 7 I CB 2.763 40.781 38.000 0.030 0.000 1.233 7 I HN 0.518 nan 8.210 nan 0.000 0.427 8 D N 5.657 126.104 120.400 0.079 0.000 2.837 8 D HA 0.485 5.124 4.640 -0.001 0.000 0.220 8 D C -1.728 174.630 176.300 0.097 0.000 1.236 8 D CA -0.248 53.812 54.000 0.100 0.000 0.838 8 D CB 2.505 43.394 40.800 0.148 0.000 1.647 8 D HN 0.517 nan 8.370 nan 0.000 0.486 9 I N 3.754 124.381 120.570 0.094 0.000 2.498 9 I HA 0.559 4.729 4.170 -0.001 0.000 0.290 9 I C -1.300 174.899 176.117 0.136 0.000 1.032 9 I CA -0.667 60.700 61.300 0.112 0.000 1.073 9 I CB 0.954 38.994 38.000 0.068 0.000 1.251 9 I HN 0.401 nan 8.210 nan 0.000 0.426 10 I N 6.590 127.257 120.570 0.161 0.000 2.498 10 I HA 0.310 4.480 4.170 -0.001 0.000 0.290 10 I C -0.313 175.851 176.117 0.078 0.000 1.032 10 I CA -0.671 60.673 61.300 0.073 0.000 1.073 10 I CB 2.073 40.045 38.000 -0.047 0.000 1.251 10 I HN 0.566 nan 8.210 nan 0.000 0.426 11 E N 5.831 126.012 120.200 -0.031 0.000 2.217 11 E HA 0.144 4.494 4.350 -0.001 0.000 0.279 11 E C 0.615 177.041 176.600 -0.290 0.000 1.068 11 E CA -0.243 55.965 56.400 -0.319 0.000 0.882 11 E CB 0.873 30.439 29.700 -0.224 0.000 1.039 11 E HN 0.611 nan 8.360 nan 0.000 0.418 12 L N 4.264 125.286 121.223 -0.335 0.000 2.079 12 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 12 L C 2.332 179.092 176.870 -0.184 0.000 1.081 12 L CA 0.918 55.636 54.840 -0.204 0.000 0.752 12 L CB -0.619 41.339 42.059 -0.169 0.000 0.896 12 L HN 0.611 nan 8.230 nan 0.000 0.433 13 N N 0.931 119.503 118.700 -0.213 0.000 2.272 13 N HA -0.245 4.494 4.740 -0.001 0.000 0.185 13 N C 1.904 177.320 175.510 -0.157 0.000 1.014 13 N CA 1.407 54.359 53.050 -0.163 0.000 0.870 13 N CB -0.134 38.258 38.487 -0.158 0.000 0.975 13 N HN 0.261 nan 8.380 nan 0.000 0.433 14 R N -0.172 120.221 120.500 -0.177 0.000 2.075 14 R HA -0.006 4.333 4.340 -0.001 0.000 0.232 14 R C 1.874 178.038 176.300 -0.227 0.000 1.126 14 R CA 0.852 56.842 56.100 -0.184 0.000 0.963 14 R CB -0.111 30.081 30.300 -0.180 0.000 0.858 14 R HN 0.164 nan 8.270 nan 0.000 0.435 15 I N 1.491 121.936 120.570 -0.208 0.000 2.202 15 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 15 I C 2.390 178.413 176.117 -0.156 0.000 1.091 15 I CA 1.393 62.582 61.300 -0.185 0.000 1.368 15 I CB -1.257 36.701 38.000 -0.070 0.000 1.058 15 I HN 0.390 nan 8.210 nan 0.000 0.410 16 E N 1.255 121.387 120.200 -0.115 0.000 2.097 16 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 16 E C 1.115 177.648 176.600 -0.112 0.000 1.000 16 E CA 1.121 57.469 56.400 -0.086 0.000 0.804 16 E CB 0.187 29.840 29.700 -0.079 0.000 0.740 16 E HN 0.405 nan 8.360 nan 0.000 0.454 28 R N 0.594 120.978 120.500 -0.194 0.000 2.161 28 R HA 0.160 4.500 4.340 -0.001 0.000 0.213 28 R C 1.913 177.996 176.300 -0.361 0.000 1.055 28 R CA 0.782 56.757 56.100 -0.208 0.000 0.996 28 R CB 0.362 30.562 30.300 -0.166 0.000 0.901 28 R HN 0.055 nan 8.270 nan 0.000 0.456 29 I N 0.346 120.565 120.570 -0.585 0.000 2.810 29 I HA 0.069 4.239 4.170 -0.001 0.000 0.262 29 I C 0.854 176.753 176.117 -0.363 0.000 1.131 29 I CA 0.648 61.488 61.300 -0.767 0.000 1.453 29 I CB -0.419 36.984 38.000 -0.995 0.000 1.161 29 I HN -0.004 nan 8.210 nan 0.000 0.444 30 L N 1.808 122.882 121.223 -0.248 0.000 2.307 30 L HA 0.276 4.616 4.340 -0.001 0.000 0.282 30 L C 0.856 177.689 176.870 -0.062 0.000 1.051 30 L CA -0.429 54.345 54.840 -0.111 0.000 0.804 30 L CB 1.318 43.352 42.059 -0.041 0.000 1.197 30 L HN 0.213 nan 8.230 nan 0.000 0.431 31 T N -2.062 112.474 114.554 -0.030 0.000 2.754 31 T HA 0.051 4.401 4.350 -0.001 0.000 0.286 31 T C 0.976 175.675 174.700 -0.002 0.000 0.997 31 T CA -0.389 61.701 62.100 -0.017 0.000 0.982 31 T CB 1.258 70.118 68.868 -0.013 0.000 1.027 31 T HN 0.674 nan 8.240 nan 0.000 0.529 32 E N 0.989 121.187 120.200 -0.003 0.000 2.049 32 E HA -0.226 4.124 4.350 -0.001 0.000 0.198 32 E C 1.926 178.533 176.600 0.012 0.000 1.007 32 E CA 1.970 58.371 56.400 0.002 0.000 0.809 32 E CB -0.495 29.204 29.700 -0.002 0.000 0.749 32 E HN 0.637 nan 8.360 nan 0.000 0.450 33 N N 0.513 119.221 118.700 0.014 0.000 2.104 33 N HA -0.162 4.578 4.740 -0.001 0.000 0.190 33 N C 1.682 177.223 175.510 0.051 0.000 1.024 33 N CA 1.561 54.625 53.050 0.024 0.000 0.853 33 N CB -0.306 38.193 38.487 0.021 0.000 1.008 33 N HN 0.398 nan 8.380 nan 0.000 0.424 34 E N 0.414 120.657 120.200 0.071 0.000 2.110 34 E HA -0.067 4.283 4.350 -0.001 0.000 0.193 34 E C 2.047 178.741 176.600 0.158 0.000 0.988 34 E CA 0.663 57.156 56.400 0.155 0.000 0.804 34 E CB 0.010 29.784 29.700 0.123 0.000 0.745 34 E HN 0.314 nan 8.360 nan 0.000 0.458 35 R N 0.580 121.127 120.500 0.078 0.000 2.092 35 R HA -0.043 4.297 4.340 -0.001 0.000 0.231 35 R C 1.909 178.219 176.300 0.016 0.000 1.119 35 R CA 0.930 57.060 56.100 0.049 0.000 0.970 35 R CB -0.103 30.209 30.300 0.020 0.000 0.864 35 R HN 0.119 nan 8.270 nan 0.000 0.440 36 N N 0.180 118.886 118.700 0.010 0.000 2.309 36 N HA -0.103 4.637 4.740 -0.001 0.000 0.182 36 N C 1.706 177.193 175.510 -0.038 0.000 1.018 36 N CA 0.867 53.910 53.050 -0.011 0.000 0.876 36 N CB -0.031 38.453 38.487 -0.005 0.000 0.972 36 N HN 0.031 nan 8.380 nan 0.000 0.434 37 V N 1.057 120.947 119.914 -0.039 0.000 2.407 37 V HA -0.046 4.074 4.120 -0.001 0.000 0.245 37 V C 2.342 178.271 176.094 -0.275 0.000 1.041 37 V CA 1.492 63.714 62.300 -0.130 0.000 1.040 37 V CB -0.827 30.945 31.823 -0.086 0.000 0.671 37 V HN 0.237 nan 8.190 nan 0.000 0.455 38 A N -0.224 122.455 122.820 -0.235 0.000 1.972 38 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 38 A C 2.231 179.730 177.584 -0.142 0.000 1.169 38 A CA 1.726 53.614 52.037 -0.248 0.000 0.635 38 A CB -0.449 18.559 19.000 0.014 0.000 0.810 38 A HN 0.530 nan 8.150 nan 0.000 0.446 39 K N -0.898 119.449 120.400 -0.087 0.000 2.211 39 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 39 K C 1.674 178.231 176.600 -0.072 0.000 1.047 39 K CA 1.045 57.297 56.287 -0.059 0.000 0.935 39 K CB -0.286 32.191 32.500 -0.039 0.000 0.728 39 K HN 0.486 nan 8.250 nan 0.000 0.452 40 G N 0.505 109.243 108.800 -0.103 0.000 3.042 40 G HA2 0.127 4.086 3.960 -0.001 0.000 0.212 40 G HA3 0.127 4.086 3.960 -0.001 0.000 0.212 40 G C 0.357 175.189 174.900 -0.112 0.000 1.166 40 G CA -0.178 44.865 45.100 -0.095 0.000 0.767 40 G HN -0.017 nan 8.290 nan 0.000 0.546 41 L N 0.111 121.250 121.223 -0.141 0.000 2.334 41 L HA 0.663 5.003 4.340 -0.001 0.000 0.270 41 L C 0.068 176.893 176.870 -0.076 0.000 1.018 41 L CA -1.021 53.739 54.840 -0.134 0.000 0.811 41 L CB 2.116 44.044 42.059 -0.219 0.000 1.271 41 L HN 0.148 nan 8.230 nan 0.000 0.443 42 K N -0.233 120.134 120.400 -0.054 0.000 2.522 42 K HA 0.736 5.056 4.320 -0.001 0.000 0.275 42 K C 0.147 176.732 176.600 -0.025 0.000 1.006 42 K CA -0.327 55.941 56.287 -0.033 0.000 0.890 42 K CB 1.589 34.072 32.500 -0.028 0.000 1.475 42 K HN 0.622 nan 8.250 nan 0.000 0.441 43 G N 1.286 110.075 108.800 -0.018 0.000 2.627 43 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.312 43 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.312 43 G C 0.810 175.698 174.900 -0.019 0.000 1.299 43 G CA 0.785 45.875 45.100 -0.017 0.000 0.989 43 G HN 0.626 nan 8.290 nan 0.000 0.547 44 S N 0.143 115.828 115.700 -0.024 0.000 2.383 44 S HA -0.150 4.320 4.470 -0.001 0.000 0.229 44 S C 2.276 176.850 174.600 -0.043 0.000 1.030 44 S CA 1.995 60.175 58.200 -0.034 0.000 1.002 44 S CB -0.280 62.901 63.200 -0.032 0.000 0.829 44 S HN 0.760 nan 8.310 nan 0.000 0.467 45 R N 1.583 122.063 120.500 -0.034 0.000 2.075 45 R HA 0.040 4.379 4.340 -0.001 0.000 0.232 45 R C 2.065 178.363 176.300 -0.002 0.000 1.126 45 R CA 1.159 57.238 56.100 -0.036 0.000 0.963 45 R CB -1.068 29.214 30.300 -0.030 0.000 0.858 45 R HN 0.401 nan 8.270 nan 0.000 0.435 46 L N 0.134 121.357 121.223 -0.000 0.000 2.056 46 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 46 L C 1.782 178.712 176.870 0.099 0.000 1.078 46 L CA 2.246 57.114 54.840 0.046 0.000 0.749 46 L CB -0.983 41.085 42.059 0.016 0.000 0.901 46 L HN 0.231 nan 8.230 nan 0.000 0.433 47 T N 0.219 114.796 114.554 0.038 0.000 2.684 47 T HA -0.228 4.122 4.350 -0.001 0.000 0.267 47 T C 1.596 176.303 174.700 0.012 0.000 1.036 47 T CA 1.759 63.876 62.100 0.028 0.000 1.148 47 T CB -0.314 68.543 68.868 -0.018 0.000 0.863 47 T HN 0.723 nan 8.240 nan 0.000 0.436 48 E N 0.348 120.515 120.200 -0.056 0.000 2.150 48 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 48 E C 2.024 178.566 176.600 -0.096 0.000 0.985 48 E CA 0.812 57.104 56.400 -0.180 0.000 0.814 48 E CB -0.575 28.829 29.700 -0.492 0.000 0.752 48 E HN 0.526 nan 8.360 nan 0.000 0.466 49 F N 1.928 121.806 119.950 -0.121 0.000 2.113 49 F HA -0.122 4.405 4.527 0.000 0.000 0.297 49 F C 2.060 177.882 175.800 0.037 0.000 1.103 49 F CA 1.238 59.229 58.000 -0.016 0.000 1.248 49 F CB -0.125 38.869 39.000 -0.011 0.000 0.999 49 F HN -0.135 nan 8.300 nan 0.000 0.475 50 V N 0.500 120.489 119.914 0.126 0.000 2.358 50 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 50 V C 2.730 178.860 176.094 0.059 0.000 1.047 50 V CA 1.715 64.052 62.300 0.062 0.000 1.035 50 V CB -1.532 30.393 31.823 0.170 0.000 0.658 50 V HN 0.471 nan 8.190 nan 0.000 0.452 51 A N 0.570 123.432 122.820 0.069 0.000 1.902 51 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 51 A C 2.425 180.071 177.584 0.103 0.000 1.181 51 A CA 1.928 54.009 52.037 0.074 0.000 0.623 51 A CB -1.237 17.775 19.000 0.021 0.000 0.818 51 A HN 0.517 nan 8.150 nan 0.000 0.443 52 G N -0.604 108.237 108.800 0.069 0.000 2.446 52 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 52 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 52 G C 1.691 176.605 174.900 0.024 0.000 1.168 52 G CA 1.174 46.328 45.100 0.091 0.000 0.771 52 G HN 0.434 nan 8.290 nan 0.000 0.551 53 R N -0.283 120.149 120.500 -0.112 0.000 2.081 53 R HA 0.046 4.385 4.340 -0.001 0.000 0.235 53 R C 2.163 178.498 176.300 0.058 0.000 1.131 53 R CA 0.872 56.905 56.100 -0.113 0.000 0.960 53 R CB -1.182 28.950 30.300 -0.281 0.000 0.856 53 R HN 0.476 nan 8.270 nan 0.000 0.436 54 F N 0.447 120.371 119.950 -0.045 0.000 2.046 54 F HA -0.271 4.255 4.527 -0.001 0.000 0.297 54 F C 2.157 178.051 175.800 0.156 0.000 1.123 54 F CA 1.715 59.744 58.000 0.048 0.000 1.199 54 F CB -0.341 38.670 39.000 0.018 0.000 0.972 54 F HN 0.117 nan 8.300 nan 0.000 0.474 55 A N 0.146 123.244 122.820 0.463 0.000 1.940 55 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 55 A C 2.283 180.001 177.584 0.225 0.000 1.176 55 A CA 1.860 54.089 52.037 0.319 0.000 0.631 55 A CB -1.512 17.610 19.000 0.203 0.000 0.814 55 A HN 0.533 nan 8.150 nan 0.000 0.446 56 A N -0.244 122.675 122.820 0.166 0.000 1.873 56 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 56 A C 2.121 179.789 177.584 0.141 0.000 1.186 56 A CA 1.770 53.880 52.037 0.121 0.000 0.616 56 A CB -0.402 18.634 19.000 0.060 0.000 0.823 56 A HN 0.549 nan 8.150 nan 0.000 0.442 57 K N -0.571 119.912 120.400 0.137 0.000 2.057 57 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 57 K C 2.141 178.816 176.600 0.124 0.000 1.050 57 K CA 1.445 57.801 56.287 0.116 0.000 0.935 57 K CB -0.127 32.450 32.500 0.129 0.000 0.715 57 K HN 0.694 nan 8.250 nan 0.000 0.439 58 E N 0.927 121.224 120.200 0.160 0.000 2.051 58 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 58 E C 1.989 178.660 176.600 0.118 0.000 0.991 58 E CA 1.030 57.508 56.400 0.131 0.000 0.799 58 E CB -0.044 29.823 29.700 0.280 0.000 0.748 58 E HN 0.302 nan 8.360 nan 0.000 0.449 59 A N 0.480 123.388 122.820 0.146 0.000 1.908 59 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 59 A C 2.095 179.734 177.584 0.093 0.000 1.181 59 A CA 1.697 53.800 52.037 0.110 0.000 0.627 59 A CB -1.078 17.992 19.000 0.117 0.000 0.818 59 A HN 0.637 nan 8.150 nan 0.000 0.445 60 Y N 1.841 122.152 120.300 0.019 0.000 2.224 60 Y HA -0.228 4.321 4.550 -0.000 0.000 0.289 60 Y C 2.781 178.674 175.900 -0.012 0.000 1.146 60 Y CA 2.072 60.174 58.100 0.004 0.000 1.182 60 Y CB -0.321 38.138 38.460 -0.003 0.000 0.983 60 Y HN 0.424 nan 8.280 nan 0.000 0.524 61 S N -0.495 115.204 115.700 -0.002 0.000 2.423 61 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 61 S C 1.770 176.290 174.600 -0.134 0.000 1.014 61 S CA 1.131 59.272 58.200 -0.098 0.000 0.965 61 S CB -0.363 62.807 63.200 -0.050 0.000 0.785 61 S HN 0.539 nan 8.310 nan 0.000 0.495 62 K N 1.294 121.642 120.400 -0.087 0.000 2.116 62 K HA 0.254 4.574 4.320 -0.001 0.000 0.203 62 K C 2.524 179.058 176.600 -0.110 0.000 1.052 62 K CA 0.847 57.093 56.287 -0.069 0.000 0.952 62 K CB -0.410 32.078 32.500 -0.019 0.000 0.729 62 K HN 0.458 nan 8.250 nan 0.000 0.446 63 A N 1.490 124.215 122.820 -0.158 0.000 1.933 63 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 63 A C 2.324 179.771 177.584 -0.228 0.000 1.175 63 A CA 1.774 53.704 52.037 -0.179 0.000 0.628 63 A CB -0.750 18.138 19.000 -0.186 0.000 0.814 63 A HN 0.207 nan 8.150 nan 0.000 0.444 64 V N -3.525 116.191 119.914 -0.329 0.000 2.809 64 V HA 0.381 4.501 4.120 -0.001 0.000 0.256 64 V C 1.651 177.664 176.094 -0.135 0.000 1.080 64 V CA 1.406 63.558 62.300 -0.247 0.000 1.102 64 V CB -0.855 30.792 31.823 -0.294 0.000 0.705 64 V HN 1.570 nan 8.190 nan 0.000 0.475 65 G N 0.277 109.005 108.800 -0.119 0.000 2.176 65 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.232 65 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.232 65 G C 0.808 175.673 174.900 -0.058 0.000 0.986 65 G CA 1.049 46.104 45.100 -0.074 0.000 0.643 65 G HN 1.126 nan 8.290 nan 0.000 0.522 66 T N -1.940 112.574 114.554 -0.068 0.000 2.969 66 T HA 0.535 4.885 4.350 -0.001 0.000 0.250 66 T C 1.945 176.615 174.700 -0.050 0.000 1.021 66 T CA 1.418 63.488 62.100 -0.051 0.000 1.003 66 T CB 0.926 69.765 68.868 -0.049 0.000 1.040 66 T HN 2.306 nan 8.240 nan 0.000 0.492 67 G N 2.104 110.868 108.800 -0.061 0.000 2.828 67 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.463 67 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.463 67 G C -0.548 174.297 174.900 -0.092 0.000 1.394 67 G CA -0.579 44.486 45.100 -0.057 0.000 0.862 67 G HN 0.453 nan 8.290 nan 0.000 0.540 68 I N 2.389 122.875 120.570 -0.139 0.000 2.587 68 I HA 0.462 4.632 4.170 -0.001 0.000 0.284 68 I C 1.420 177.449 176.117 -0.145 0.000 1.134 68 I CA 1.798 62.952 61.300 -0.244 0.000 1.410 68 I CB -0.333 37.390 38.000 -0.462 0.000 1.392 68 I HN 1.403 nan 8.210 nan 0.000 0.545 69 G N 6.317 115.042 108.800 -0.125 0.000 2.450 69 G HA2 0.205 4.164 3.960 -0.001 0.000 0.273 69 G HA3 0.205 4.164 3.960 -0.001 0.000 0.273 69 G C 0.343 175.209 174.900 -0.056 0.000 1.221 69 G CA -0.537 44.521 45.100 -0.070 0.000 0.900 69 G HN 0.404 nan 8.290 nan 0.000 0.483 70 K N 0.028 120.408 120.400 -0.035 0.000 2.209 70 K HA -0.033 4.287 4.320 -0.001 0.000 0.204 70 K C 2.100 178.685 176.600 -0.025 0.000 1.048 70 K CA 1.695 57.967 56.287 -0.025 0.000 0.940 70 K CB 0.069 32.560 32.500 -0.016 0.000 0.729 70 K HN 0.408 nan 8.250 nan 0.000 0.451 71 E N 0.080 120.264 120.200 -0.026 0.000 2.051 71 E HA -0.032 4.318 4.350 -0.001 0.000 0.189 71 E C 0.095 176.687 176.600 -0.013 0.000 0.979 71 E CA 0.629 57.019 56.400 -0.017 0.000 0.803 71 E CB 0.381 30.072 29.700 -0.014 0.000 0.761 71 E HN -0.059 nan 8.360 nan 0.000 0.451 72 V N 0.731 120.628 119.914 -0.028 0.000 2.638 72 V HA 0.517 4.637 4.120 -0.001 0.000 0.306 72 V C -0.519 175.509 176.094 -0.110 0.000 1.052 72 V CA -0.877 61.407 62.300 -0.026 0.000 0.885 72 V CB 1.815 33.662 31.823 0.041 0.000 0.999 72 V HN 0.174 nan 8.190 nan 0.000 0.424 73 S N 2.316 117.940 115.700 -0.128 0.000 2.634 73 S HA 0.727 5.197 4.470 -0.001 0.000 0.296 73 S C 0.436 174.909 174.600 -0.212 0.000 1.104 73 S CA -0.666 57.403 58.200 -0.219 0.000 0.920 73 S CB 1.501 64.638 63.200 -0.104 0.000 1.111 73 S HN 0.306 nan 8.310 nan 0.000 0.493 74 F N 0.523 120.399 119.950 -0.123 0.000 2.087 74 F HA -0.066 4.460 4.527 -0.001 0.000 0.299 74 F C 1.960 177.680 175.800 -0.133 0.000 1.100 74 F CA 1.485 59.384 58.000 -0.167 0.000 1.226 74 F CB -0.790 38.064 39.000 -0.244 0.000 0.983 74 F HN 0.441 nan 8.300 nan 0.000 0.479 75 L N -0.356 120.913 121.223 0.077 0.000 2.610 75 L HA -0.067 4.272 4.340 -0.001 0.000 0.232 75 L C 1.109 177.970 176.870 -0.015 0.000 1.149 75 L CA 0.394 55.244 54.840 0.017 0.000 0.872 75 L CB -0.543 41.522 42.059 0.010 0.000 0.992 75 L HN 0.097 nan 8.230 nan 0.000 0.447 76 D N 0.318 120.699 120.400 -0.032 0.000 2.348 76 D HA 0.194 4.834 4.640 -0.001 0.000 0.211 76 D C 0.731 176.983 176.300 -0.080 0.000 0.998 76 D CA 0.681 54.651 54.000 -0.049 0.000 0.873 76 D CB 0.760 41.531 40.800 -0.048 0.000 0.925 76 D HN 0.289 nan 8.370 nan 0.000 0.524 77 I N 0.583 121.101 120.570 -0.086 0.000 2.530 77 I HA 0.278 4.448 4.170 -0.001 0.000 0.297 77 I C -0.098 175.967 176.117 -0.087 0.000 1.011 77 I CA -0.832 60.389 61.300 -0.132 0.000 1.107 77 I CB 2.516 40.410 38.000 -0.176 0.000 1.285 77 I HN -0.301 nan 8.210 nan 0.000 0.436 78 E N 5.223 125.367 120.200 -0.094 0.000 2.224 78 E HA 0.506 4.856 4.350 -0.001 0.000 0.265 78 E C -1.813 174.750 176.600 -0.062 0.000 0.878 78 E CA -0.643 55.722 56.400 -0.059 0.000 0.759 78 E CB 2.184 31.861 29.700 -0.038 0.000 1.164 78 E HN 0.376 nan 8.360 nan 0.000 0.414 79 V N 5.350 125.234 119.914 -0.050 0.000 2.350 79 V HA 0.445 4.564 4.120 -0.001 0.000 0.276 79 V C 0.145 176.240 176.094 0.002 0.000 1.028 79 V CA -0.485 61.789 62.300 -0.042 0.000 0.860 79 V CB 1.104 32.887 31.823 -0.067 0.000 0.990 79 V HN 0.627 nan 8.190 nan 0.000 0.453 80 R N 3.702 124.211 120.500 0.015 0.000 2.711 80 R HA 0.520 4.860 4.340 -0.001 0.000 0.284 80 R C -0.685 175.648 176.300 0.055 0.000 0.968 80 R CA -0.700 55.429 56.100 0.047 0.000 0.924 80 R CB 1.665 31.982 30.300 0.028 0.000 1.162 80 R HN 0.785 nan 8.270 nan 0.000 0.465 81 N N 1.521 120.268 118.700 0.079 0.000 2.421 81 N HA 0.109 4.848 4.740 -0.001 0.000 0.285 81 N C -1.029 174.512 175.510 0.051 0.000 1.027 81 N CA -0.721 52.372 53.050 0.072 0.000 0.918 81 N CB 1.335 39.883 38.487 0.101 0.000 1.152 81 N HN 0.565 nan 8.380 nan 0.000 0.485 82 D N 0.173 120.597 120.400 0.041 0.000 2.398 82 D HA -0.027 4.612 4.640 -0.001 0.000 0.264 82 D C 0.745 177.064 176.300 0.031 0.000 1.263 82 D CA -0.286 53.733 54.000 0.031 0.000 1.037 82 D CB 0.304 41.120 40.800 0.026 0.000 1.101 82 D HN 0.562 nan 8.370 nan 0.000 0.551 83 D N -0.884 119.530 120.400 0.024 0.000 2.218 83 D HA -0.199 4.441 4.640 -0.001 0.000 0.204 83 D C 1.372 177.686 176.300 0.023 0.000 0.976 83 D CA 0.775 54.788 54.000 0.022 0.000 0.853 83 D CB -0.120 40.690 40.800 0.017 0.000 0.939 83 D HN 0.152 nan 8.370 nan 0.000 0.481 84 R N -0.488 120.027 120.500 0.025 0.000 2.280 84 R HA 0.210 4.550 4.340 -0.001 0.000 0.195 84 R C 1.611 177.929 176.300 0.031 0.000 0.935 84 R CA 0.749 56.864 56.100 0.025 0.000 1.033 84 R CB 0.047 30.361 30.300 0.023 0.000 0.964 84 R HN 0.459 nan 8.270 nan 0.000 0.489 85 G N 0.693 109.516 108.800 0.038 0.000 2.179 85 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.220 85 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.220 85 G C 0.153 175.083 174.900 0.050 0.000 0.990 85 G CA -0.168 44.961 45.100 0.049 0.000 0.646 85 G HN 0.181 nan 8.290 nan 0.000 0.517 86 K N 2.030 122.454 120.400 0.040 0.000 2.379 86 K HA 0.299 4.619 4.320 -0.001 0.000 0.284 86 K C -2.235 174.389 176.600 0.040 0.000 1.044 86 K CA -1.460 54.849 56.287 0.037 0.000 0.974 86 K CB 0.954 33.474 32.500 0.033 0.000 0.962 86 K HN 0.171 nan 8.250 nan 0.000 0.474 87 P HA 0.134 nan 4.420 nan 0.000 0.276 87 P C -0.697 176.619 177.300 0.026 0.000 1.243 87 P CA -0.284 62.838 63.100 0.035 0.000 0.768 87 P CB 0.528 32.246 31.700 0.030 0.000 0.856 88 I N 4.314 124.893 120.570 0.016 0.000 2.406 88 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 88 I C 0.254 176.358 176.117 -0.023 0.000 0.999 88 I CA -0.651 60.649 61.300 0.000 0.000 1.124 88 I CB 1.633 39.633 38.000 0.001 0.000 1.289 88 I HN 0.244 nan 8.210 nan 0.000 0.441 89 L N 6.874 128.071 121.223 -0.043 0.000 2.257 89 L HA 0.538 4.878 4.340 -0.001 0.000 0.290 89 L C -0.953 175.846 176.870 -0.119 0.000 1.044 89 L CA -0.370 54.415 54.840 -0.092 0.000 0.810 89 L CB 0.244 42.236 42.059 -0.112 0.000 1.193 89 L HN 0.376 nan 8.230 nan 0.000 0.425 90 I N 4.753 125.251 120.570 -0.120 0.000 2.328 90 I HA 0.413 4.583 4.170 -0.001 0.000 0.287 90 I C 0.126 176.153 176.117 -0.150 0.000 1.012 90 I CA -0.040 61.195 61.300 -0.109 0.000 1.195 90 I CB 0.840 38.799 38.000 -0.068 0.000 1.350 90 I HN 0.557 nan 8.210 nan 0.000 0.464 91 T N 3.528 117.984 114.554 -0.163 0.000 2.792 91 T HA 0.366 4.715 4.350 -0.001 0.000 0.303 91 T C -0.643 173.999 174.700 -0.097 0.000 1.310 91 T CA -0.462 61.539 62.100 -0.166 0.000 1.007 91 T CB 1.615 70.296 68.868 -0.313 0.000 1.335 91 T HN 0.617 nan 8.240 nan 0.000 0.504 92 S N 1.722 117.384 115.700 -0.065 0.000 2.448 92 S HA 0.611 5.081 4.470 -0.001 0.000 0.279 92 S C -0.084 174.499 174.600 -0.027 0.000 1.195 92 S CA -0.323 57.851 58.200 -0.043 0.000 1.051 92 S CB 0.555 63.734 63.200 -0.035 0.000 0.948 92 S HN 0.911 nan 8.310 nan 0.000 0.493 93 T N 1.609 116.138 114.554 -0.043 0.000 2.893 93 T HA 0.304 4.653 4.350 -0.001 0.000 0.337 93 T C -0.045 174.569 174.700 -0.143 0.000 1.587 93 T CA -0.631 61.426 62.100 -0.072 0.000 1.066 93 T CB 1.423 70.315 68.868 0.040 0.000 1.414 93 T HN 0.620 nan 8.240 nan 0.000 0.488 94 E N 0.413 120.426 120.200 -0.312 0.000 2.435 94 E HA 0.070 4.419 4.350 -0.001 0.000 0.195 94 E C -0.021 176.451 176.600 -0.214 0.000 1.029 94 E CA 0.373 56.605 56.400 -0.279 0.000 0.865 94 E CB 0.121 29.625 29.700 -0.326 0.000 0.833 94 E HN 0.612 nan 8.360 nan 0.000 0.510 95 H N -0.457 118.625 119.070 0.019 0.000 2.499 95 H HA 0.325 4.880 4.556 -0.001 0.000 0.352 95 H C 0.002 175.325 175.328 -0.009 0.000 1.237 95 H CA -0.840 55.216 56.048 0.013 0.000 1.343 95 H CB 1.319 31.096 29.762 0.026 0.000 1.578 95 H HN -0.083 nan 8.280 nan 0.000 0.577 96 I N 1.892 122.529 120.570 0.112 0.000 2.342 96 I HA 0.128 4.297 4.170 -0.001 0.000 0.291 96 I C -0.557 175.477 176.117 -0.139 0.000 1.010 96 I CA -0.558 60.704 61.300 -0.063 0.000 1.308 96 I CB 1.075 39.012 38.000 -0.106 0.000 1.400 96 I HN 0.168 nan 8.210 nan 0.000 0.488 97 V N 6.184 125.993 119.914 -0.174 0.000 2.370 97 V HA 0.301 4.420 4.120 -0.001 0.000 0.283 97 V C -0.113 175.837 176.094 -0.239 0.000 1.023 97 V CA -0.634 61.612 62.300 -0.089 0.000 0.857 97 V CB 0.905 32.752 31.823 0.041 0.000 0.985 97 V HN 0.566 nan 8.190 nan 0.000 0.443 98 H N 5.092 124.206 119.070 0.074 0.000 2.476 98 H HA 0.658 5.213 4.556 -0.001 0.000 0.328 98 H C -0.723 174.638 175.328 0.055 0.000 1.073 98 H CA -0.555 55.523 56.048 0.050 0.000 1.229 98 H CB 2.464 32.247 29.762 0.035 0.000 1.432 98 H HN 0.477 nan 8.280 nan 0.000 0.477 99 L N 1.717 123.027 121.223 0.144 0.000 2.371 99 L HA 0.577 4.916 4.340 -0.001 0.000 0.262 99 L C -0.707 176.208 176.870 0.074 0.000 1.006 99 L CA -0.344 54.555 54.840 0.098 0.000 0.818 99 L CB 2.426 44.526 42.059 0.068 0.000 1.354 99 L HN 0.537 nan 8.230 nan 0.000 0.415 100 S N 3.329 119.063 115.700 0.057 0.000 2.541 100 S HA 0.832 5.302 4.470 -0.001 0.000 0.271 100 S C -1.337 173.277 174.600 0.023 0.000 1.133 100 S CA -0.524 57.696 58.200 0.033 0.000 0.876 100 S CB 0.966 64.181 63.200 0.025 0.000 1.105 100 S HN 0.572 nan 8.310 nan 0.000 0.470 101 I N 2.057 122.624 120.570 -0.004 0.000 2.828 101 I HA 0.652 4.822 4.170 -0.001 0.000 0.302 101 I C -0.492 175.563 176.117 -0.104 0.000 1.101 101 I CA -0.627 60.658 61.300 -0.025 0.000 1.031 101 I CB 2.388 40.379 38.000 -0.016 0.000 1.231 101 I HN 0.566 nan 8.210 nan 0.000 0.427 102 S N 2.534 118.162 115.700 -0.121 0.000 2.533 102 S HA 0.690 5.159 4.470 -0.001 0.000 0.271 102 S C -1.768 172.750 174.600 -0.136 0.000 1.143 102 S CA -0.575 57.504 58.200 -0.202 0.000 0.891 102 S CB 0.997 64.153 63.200 -0.074 0.000 1.105 102 S HN 0.729 nan 8.310 nan 0.000 0.468 103 H N 0.077 119.188 119.070 0.069 0.000 2.877 103 H HA 0.704 5.259 4.556 -0.001 0.000 0.347 103 H C -0.062 175.313 175.328 0.078 0.000 1.042 103 H CA -0.719 55.377 56.048 0.080 0.000 1.276 103 H CB 0.687 30.491 29.762 0.071 0.000 1.681 103 H HN 0.510 nan 8.280 nan 0.000 0.521 104 S N 1.865 117.704 115.700 0.233 0.000 2.566 104 S HA 0.203 4.673 4.470 -0.001 0.000 0.277 104 S C 1.332 176.018 174.600 0.143 0.000 1.150 104 S CA -0.531 57.773 58.200 0.174 0.000 1.032 104 S CB 1.280 64.582 63.200 0.170 0.000 1.157 104 S HN 0.760 nan 8.310 nan 0.000 0.507 105 K N 0.053 120.515 120.400 0.102 0.000 2.097 105 K HA -0.029 4.291 4.320 -0.001 0.000 0.205 105 K C 1.011 177.611 176.600 -0.001 0.000 1.050 105 K CA 1.367 57.683 56.287 0.049 0.000 0.938 105 K CB -0.044 32.481 32.500 0.042 0.000 0.718 105 K HN 0.547 nan 8.250 nan 0.000 0.442 106 E N -1.027 119.178 120.200 0.008 0.000 2.562 106 E HA 0.148 4.498 4.350 -0.001 0.000 0.214 106 E C -0.646 175.618 176.600 -0.560 0.000 0.979 106 E CA 0.118 56.376 56.400 -0.238 0.000 1.002 106 E CB 0.612 30.155 29.700 -0.261 0.000 1.048 106 E HN 0.079 nan 8.360 nan 0.000 0.488 107 F N 0.094 120.063 119.950 0.033 0.000 2.613 107 F HA 0.640 5.167 4.527 -0.001 0.000 0.310 107 F C -0.334 175.511 175.800 0.076 0.000 1.085 107 F CA -1.225 56.797 58.000 0.037 0.000 0.945 107 F CB 1.722 40.738 39.000 0.027 0.000 1.298 107 F HN -0.250 nan 8.300 nan 0.000 0.455 108 A N 1.379 124.360 122.820 0.269 0.000 2.386 108 A HA 0.935 5.255 4.320 -0.001 0.000 0.311 108 A C -1.330 176.364 177.584 0.183 0.000 1.068 108 A CA -0.754 51.418 52.037 0.224 0.000 0.743 108 A CB 1.629 20.741 19.000 0.187 0.000 1.258 108 A HN 1.130 nan 8.150 nan 0.000 0.429 109 V N -1.741 118.253 119.914 0.133 0.000 2.925 109 V HA 1.006 5.126 4.120 -0.001 0.000 0.311 109 V C -0.325 175.815 176.094 0.077 0.000 1.104 109 V CA -0.280 62.078 62.300 0.096 0.000 0.954 109 V CB 1.191 33.052 31.823 0.062 0.000 1.022 109 V HN 2.195 nan 8.190 nan 0.000 0.427 110 A N 3.670 126.538 122.820 0.079 0.000 2.515 110 A HA 0.928 5.247 4.320 -0.001 0.000 0.298 110 A C -0.884 176.741 177.584 0.069 0.000 1.059 110 A CA -0.478 51.603 52.037 0.073 0.000 0.698 110 A CB 2.182 21.240 19.000 0.096 0.000 1.289 110 A HN 1.532 nan 8.150 nan 0.000 0.404 111 Q N 0.388 120.225 119.800 0.062 0.000 2.389 111 Q HA 0.817 5.157 4.340 -0.001 0.000 0.277 111 Q C -1.871 174.174 176.000 0.076 0.000 1.082 111 Q CA -0.911 54.928 55.803 0.059 0.000 0.810 111 Q CB 2.360 31.122 28.738 0.040 0.000 1.374 111 Q HN 0.526 nan 8.270 nan 0.000 0.422 112 V N 1.866 121.828 119.914 0.079 0.000 2.760 112 V HA 0.527 4.647 4.120 -0.001 0.000 0.309 112 V C -1.020 175.123 176.094 0.082 0.000 1.077 112 V CA -0.718 61.644 62.300 0.105 0.000 0.910 112 V CB 2.267 34.175 31.823 0.142 0.000 1.008 112 V HN 0.723 nan 8.190 nan 0.000 0.424 113 V N 5.844 125.830 119.914 0.120 0.000 2.407 113 V HA 0.473 4.593 4.120 -0.001 0.000 0.291 113 V C -0.349 175.835 176.094 0.150 0.000 1.018 113 V CA -0.466 61.898 62.300 0.107 0.000 0.842 113 V CB 1.714 33.594 31.823 0.095 0.000 0.996 113 V HN 0.627 nan 8.190 nan 0.000 0.426 114 L N 4.671 125.929 121.223 0.057 0.000 2.265 114 L HA 0.556 4.895 4.340 -0.001 0.000 0.288 114 L C 0.230 177.097 176.870 -0.006 0.000 1.058 114 L CA -0.042 54.812 54.840 0.024 0.000 0.809 114 L CB 1.299 43.316 42.059 -0.071 0.000 1.179 114 L HN 0.671 nan 8.230 nan 0.000 0.429 115 E N 2.230 122.462 120.200 0.053 0.000 2.183 115 E HA 0.307 4.657 4.350 -0.001 0.000 0.271 115 E C -0.799 175.817 176.600 0.028 0.000 0.919 115 E CA -0.629 55.803 56.400 0.053 0.000 0.781 115 E CB 1.662 31.476 29.700 0.190 0.000 1.140 115 E HN 0.513 nan 8.360 nan 0.000 0.402 116 S N 1.862 117.557 115.700 -0.008 0.000 2.560 116 S HA 0.075 4.545 4.470 -0.001 0.000 0.284 116 S C 0.012 174.679 174.600 0.110 0.000 1.327 116 S CA -0.293 57.952 58.200 0.075 0.000 1.055 116 S CB 0.740 63.961 63.200 0.035 0.000 0.868 116 S HN 0.586 nan 8.310 nan 0.000 0.506 117 S N 0.000 115.786 115.700 0.144 0.000 2.498 117 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 117 S CA 0.000 58.251 58.200 0.085 0.000 1.107 117 S CB 0.000 63.242 63.200 0.070 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517