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 1keb_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKLIAS ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 D N 1.631 122.029 120.400 -0.003 0.000 2.347 2 D HA 0.028 4.665 4.640 -0.005 0.000 0.213 2 D C 0.751 177.049 176.300 -0.003 0.000 0.985 2 D CA 0.408 54.404 54.000 -0.007 0.000 0.879 2 D CB 0.091 40.887 40.800 -0.008 0.000 0.919 2 D HN 0.309 nan 8.370 nan 0.000 0.526 3 K N 0.206 120.609 120.400 0.004 0.000 2.506 3 K HA 0.256 4.573 4.320 -0.005 0.000 0.204 3 K C -0.197 176.413 176.600 0.016 0.000 1.045 3 K CA -0.395 55.897 56.287 0.009 0.000 1.074 3 K CB 1.526 34.033 32.500 0.011 0.000 0.842 3 K HN 0.054 nan 8.250 nan 0.000 0.514 4 I N 2.383 122.970 120.570 0.028 0.000 2.378 4 I HA 0.300 4.467 4.170 -0.005 0.000 0.291 4 I C -0.125 176.061 176.117 0.115 0.000 0.992 4 I CA -0.944 60.386 61.300 0.050 0.000 1.154 4 I CB 1.282 39.305 38.000 0.038 0.000 1.315 4 I HN -0.055 nan 8.210 nan 0.000 0.448 5 I N 5.739 126.365 120.570 0.095 0.000 2.365 5 I HA 0.198 4.365 4.170 -0.005 0.000 0.291 5 I C 0.645 176.891 176.117 0.215 0.000 1.004 5 I CA -0.355 61.015 61.300 0.116 0.000 1.311 5 I CB 0.285 38.311 38.000 0.043 0.000 1.401 5 I HN 0.408 nan 8.210 nan 0.000 0.491 6 H N 6.568 125.645 119.070 0.010 0.000 2.604 6 H HA 0.435 4.988 4.556 -0.006 0.000 0.306 6 H C -0.397 174.952 175.328 0.036 0.000 1.075 6 H CA -0.700 55.371 56.048 0.039 0.000 1.357 6 H CB 1.475 31.269 29.762 0.054 0.000 1.426 6 H HN 0.370 nan 8.280 nan 0.000 0.470 7 L N 2.493 123.797 121.223 0.135 0.000 2.352 7 L HA 0.406 4.743 4.340 -0.005 0.000 0.269 7 L C 0.736 177.665 176.870 0.098 0.000 1.034 7 L CA -0.621 54.282 54.840 0.105 0.000 0.806 7 L CB 1.787 43.911 42.059 0.108 0.000 1.244 7 L HN 0.668 nan 8.230 nan 0.000 0.447 8 T N -4.527 110.088 114.554 0.102 0.000 2.887 8 T HA 0.272 4.619 4.350 -0.005 0.000 0.292 8 T C 0.254 175.015 174.700 0.102 0.000 1.087 8 T CA -0.765 61.383 62.100 0.079 0.000 1.009 8 T CB 1.778 70.687 68.868 0.067 0.000 1.203 8 T HN 0.417 nan 8.240 nan 0.000 0.518 9 D N 0.486 120.928 120.400 0.069 0.000 2.149 9 D HA -0.090 4.547 4.640 -0.005 0.000 0.198 9 D C 1.454 177.821 176.300 0.111 0.000 0.990 9 D CA 1.258 55.302 54.000 0.073 0.000 0.839 9 D CB -0.107 40.716 40.800 0.039 0.000 0.948 9 D HN 0.567 nan 8.370 nan 0.000 0.460 10 D N -0.228 120.223 120.400 0.085 0.000 2.117 10 D HA -0.099 4.538 4.640 -0.005 0.000 0.198 10 D C 2.113 178.465 176.300 0.087 0.000 0.982 10 D CA 1.296 55.342 54.000 0.076 0.000 0.828 10 D CB -0.259 40.572 40.800 0.052 0.000 0.967 10 D HN 0.236 nan 8.370 nan 0.000 0.464 11 S N -0.559 115.196 115.700 0.092 0.000 2.528 11 S HA -0.037 4.429 4.470 -0.005 0.000 0.219 11 S C 1.857 176.499 174.600 0.070 0.000 0.985 11 S CA -0.304 57.935 58.200 0.066 0.000 0.914 11 S CB -0.491 62.737 63.200 0.047 0.000 0.776 11 S HN 0.134 nan 8.310 nan 0.000 0.526 12 F N 3.467 123.408 119.950 -0.017 0.000 2.095 12 F HA -0.122 4.401 4.527 -0.006 0.000 0.298 12 F C 1.705 177.477 175.800 -0.047 0.000 1.104 12 F CA 1.956 59.931 58.000 -0.041 0.000 1.232 12 F CB -0.453 38.546 39.000 -0.002 0.000 0.987 12 F HN 0.142 nan 8.300 nan 0.000 0.475 13 D N -0.765 119.701 120.400 0.109 0.000 2.265 13 D HA -0.125 4.512 4.640 -0.005 0.000 0.208 13 D C 2.062 178.320 176.300 -0.070 0.000 0.977 13 D CA 1.669 55.687 54.000 0.030 0.000 0.871 13 D CB -0.205 40.649 40.800 0.091 0.000 0.925 13 D HN 0.350 nan 8.370 nan 0.000 0.485 14 T N -0.039 114.466 114.554 -0.081 0.000 3.082 14 T HA -0.035 4.312 4.350 -0.005 0.000 0.235 14 T C 1.209 175.826 174.700 -0.137 0.000 0.991 14 T CA 0.262 62.312 62.100 -0.083 0.000 1.220 14 T CB -0.121 68.723 68.868 -0.041 0.000 0.909 14 T HN -0.098 nan 8.240 nan 0.000 0.424 15 D N 1.055 121.368 120.400 -0.144 0.000 2.190 15 D HA -0.063 4.574 4.640 -0.005 0.000 0.200 15 D C 1.891 178.036 176.300 -0.259 0.000 0.992 15 D CA 0.787 54.690 54.000 -0.162 0.000 0.854 15 D CB -0.122 40.606 40.800 -0.120 0.000 0.936 15 D HN 0.221 nan 8.370 nan 0.000 0.462 16 V N -0.507 119.135 119.914 -0.454 0.000 2.721 16 V HA -0.012 4.105 4.120 -0.005 0.000 0.236 16 V C 2.029 177.822 176.094 -0.502 0.000 1.116 16 V CA 0.179 62.105 62.300 -0.623 0.000 1.148 16 V CB -0.170 30.894 31.823 -1.265 0.000 0.886 16 V HN 0.026 nan 8.190 nan 0.000 0.490 17 L N 0.410 121.333 121.223 -0.500 0.000 2.191 17 L HA -0.039 4.298 4.340 -0.005 0.000 0.212 17 L C 2.015 178.814 176.870 -0.118 0.000 1.103 17 L CA 1.719 56.415 54.840 -0.240 0.000 0.769 17 L CB -0.652 41.327 42.059 -0.133 0.000 0.908 17 L HN 0.242 nan 8.230 nan 0.000 0.438 18 K N -0.568 119.758 120.400 -0.123 0.000 2.387 18 K HA 0.380 4.697 4.320 -0.005 0.000 0.198 18 K C 0.390 176.952 176.600 -0.063 0.000 1.022 18 K CA 0.154 56.400 56.287 -0.068 0.000 1.128 18 K CB 0.390 32.856 32.500 -0.056 0.000 0.853 18 K HN 0.158 nan 8.250 nan 0.000 0.523 19 A N 1.506 124.275 122.820 -0.085 0.000 2.292 19 A HA 0.359 4.676 4.320 -0.005 0.000 0.319 19 A C -0.975 176.588 177.584 -0.035 0.000 1.206 19 A CA -0.581 51.418 52.037 -0.063 0.000 0.835 19 A CB 0.608 19.557 19.000 -0.084 0.000 1.164 19 A HN -0.043 nan 8.150 nan 0.000 0.505 20 D N 1.299 121.689 120.400 -0.018 0.000 2.396 20 D HA 0.592 5.229 4.640 -0.005 0.000 0.225 20 D C 0.465 176.766 176.300 0.002 0.000 1.121 20 D CA 1.194 55.193 54.000 -0.001 0.000 0.853 20 D CB 1.203 42.004 40.800 0.001 0.000 1.043 20 D HN 0.989 nan 8.370 nan 0.000 0.500 21 G N 0.331 109.138 108.800 0.012 0.000 2.341 21 G HA2 0.487 4.443 3.960 -0.005 0.000 0.293 21 G HA3 0.487 4.443 3.960 -0.005 0.000 0.293 21 G C -1.581 173.338 174.900 0.031 0.000 1.298 21 G CA -0.441 44.669 45.100 0.017 0.000 0.868 21 G HN 0.447 nan 8.290 nan 0.000 0.540 22 A N -0.155 122.686 122.820 0.034 0.000 2.274 22 A HA 0.801 5.118 4.320 -0.005 0.000 0.309 22 A C -0.170 177.446 177.584 0.053 0.000 1.226 22 A CA -0.345 51.721 52.037 0.047 0.000 0.853 22 A CB 0.083 19.102 19.000 0.033 0.000 1.146 22 A HN 0.846 nan 8.150 nan 0.000 0.518 23 I N 3.152 123.775 120.570 0.089 0.000 2.447 23 I HA 0.245 4.411 4.170 -0.005 0.000 0.287 23 I C -0.966 175.240 176.117 0.148 0.000 1.023 23 I CA -0.723 60.625 61.300 0.081 0.000 1.083 23 I CB 1.878 39.892 38.000 0.024 0.000 1.245 23 I HN 0.548 nan 8.210 nan 0.000 0.434 24 L N 8.452 129.734 121.223 0.099 0.000 2.264 24 L HA 0.511 4.848 4.340 -0.005 0.000 0.289 24 L C -0.661 176.269 176.870 0.099 0.000 1.044 24 L CA -0.158 54.752 54.840 0.116 0.000 0.807 24 L CB 1.355 43.452 42.059 0.063 0.000 1.192 24 L HN 0.322 nan 8.230 nan 0.000 0.425 25 V N 4.559 124.568 119.914 0.158 0.000 2.384 25 V HA 0.340 4.457 4.120 -0.005 0.000 0.287 25 V C -0.609 175.489 176.094 0.006 0.000 1.020 25 V CA -0.686 61.649 62.300 0.058 0.000 0.850 25 V CB 1.471 33.372 31.823 0.130 0.000 0.987 25 V HN 0.746 nan 8.190 nan 0.000 0.436 26 D N 4.194 124.548 120.400 -0.077 0.000 2.317 26 D HA 0.355 4.992 4.640 -0.005 0.000 0.234 26 D C -0.837 175.444 176.300 -0.031 0.000 1.112 26 D CA -0.248 53.743 54.000 -0.015 0.000 0.840 26 D CB 0.710 41.473 40.800 -0.061 0.000 1.078 26 D HN 0.254 nan 8.370 nan 0.000 0.486 27 F N 5.175 125.195 119.950 0.116 0.000 2.411 27 F HA 0.427 4.951 4.527 -0.005 0.000 0.355 27 F C 0.264 176.151 175.800 0.146 0.000 1.117 27 F CA -0.464 57.604 58.000 0.113 0.000 1.139 27 F CB 0.637 39.662 39.000 0.040 0.000 1.120 27 F HN 0.334 nan 8.300 nan 0.000 0.493 28 W N 2.440 123.724 121.300 -0.026 0.000 3.018 28 W HA 0.899 5.557 4.660 -0.002 0.000 0.382 28 W C -1.987 174.379 176.519 -0.255 0.000 1.161 28 W CA -1.846 55.404 57.345 -0.157 0.000 1.144 28 W CB 1.237 30.594 29.460 -0.173 0.000 1.499 28 W HN 0.682 nan 8.180 nan 0.000 0.596 29 A N 0.048 122.528 122.820 -0.567 0.000 2.605 29 A HA 0.393 4.709 4.320 -0.005 0.000 0.294 29 A C 0.225 177.423 177.584 -0.644 0.000 1.062 29 A CA -0.353 51.079 52.037 -1.007 0.000 0.682 29 A CB 1.352 19.542 19.000 -1.350 0.000 1.278 29 A HN 0.676 nan 8.150 nan 0.000 0.410 30 E N 0.833 120.731 120.200 -0.504 0.000 2.153 30 E HA -0.160 4.187 4.350 -0.005 0.000 0.194 30 E C 1.121 177.698 176.600 -0.038 0.000 0.988 30 E CA 1.942 58.296 56.400 -0.077 0.000 0.811 30 E CB -0.057 29.649 29.700 0.010 0.000 0.746 30 E HN 0.847 nan 8.360 nan 0.000 0.466 31 W N 0.242 121.559 121.300 0.028 0.000 3.180 31 W HA 0.199 4.857 4.660 -0.004 0.000 0.254 31 W C 0.439 176.983 176.519 0.042 0.000 1.318 31 W CA -0.575 56.786 57.345 0.027 0.000 1.608 31 W CB -0.838 28.623 29.460 0.001 0.000 1.124 31 W HN -0.032 nan 8.180 nan 0.000 0.694 32 C N 3.935 123.060 119.300 -0.291 0.000 2.322 32 C HA 0.548 5.005 4.460 -0.005 0.000 0.343 32 C C 2.120 177.108 174.990 -0.003 0.000 1.190 32 C CA 0.519 59.431 59.018 -0.178 0.000 1.704 32 C CB -0.234 27.197 27.740 -0.516 0.000 2.293 32 C HN 0.471 nan 8.230 nan 0.000 0.523 33 G N 6.759 115.608 108.800 0.082 0.000 2.453 33 G HA2 -0.087 3.869 3.960 -0.005 0.000 0.215 33 G HA3 -0.087 3.869 3.960 -0.005 0.000 0.215 33 G C -0.129 174.789 174.900 0.029 0.000 1.201 33 G CA 1.068 46.204 45.100 0.060 0.000 0.784 33 G HN 0.718 nan 8.290 nan 0.000 0.545 34 P HA -0.036 nan 4.420 nan 0.000 0.223 34 P C 1.535 178.830 177.300 -0.008 0.000 1.144 34 P CA 0.786 63.893 63.100 0.010 0.000 0.783 34 P CB -0.242 31.469 31.700 0.017 0.000 0.771 35 C N 0.309 119.603 119.300 -0.011 0.000 2.450 35 C HA 0.010 4.467 4.460 -0.005 0.000 0.279 35 C C 2.638 177.600 174.990 -0.046 0.000 1.335 35 C CA 0.452 59.460 59.018 -0.017 0.000 1.749 35 C CB -1.082 26.668 27.740 0.017 0.000 1.963 35 C HN 0.267 nan 8.230 nan 0.000 0.501 36 K N 1.228 121.608 120.400 -0.032 0.000 2.103 36 K HA -0.089 4.228 4.320 -0.005 0.000 0.207 36 K C 1.799 178.364 176.600 -0.059 0.000 1.048 36 K CA 1.183 57.441 56.287 -0.049 0.000 0.930 36 K CB -0.636 31.853 32.500 -0.018 0.000 0.716 36 K HN 0.541 nan 8.250 nan 0.000 0.444 37 L N 0.544 121.742 121.223 -0.042 0.000 2.046 37 L HA -0.152 4.184 4.340 -0.005 0.000 0.208 37 L C 2.480 179.315 176.870 -0.057 0.000 1.077 37 L CA 1.076 55.891 54.840 -0.041 0.000 0.747 37 L CB -0.451 41.591 42.059 -0.028 0.000 0.896 37 L HN 0.089 nan 8.230 nan 0.000 0.432 38 I N -0.123 120.405 120.570 -0.069 0.000 2.315 38 I HA -0.228 3.938 4.170 -0.005 0.000 0.248 38 I C 2.801 178.847 176.117 -0.118 0.000 1.117 38 I CA 0.968 62.217 61.300 -0.085 0.000 1.404 38 I CB -0.448 37.501 38.000 -0.085 0.000 1.071 38 I HN 0.182 nan 8.210 nan 0.000 0.419 39 A N 0.893 123.618 122.820 -0.157 0.000 1.978 39 A HA -0.222 4.095 4.320 -0.005 0.000 0.220 39 A C 2.421 179.913 177.584 -0.154 0.000 1.170 39 A CA 2.187 54.093 52.037 -0.218 0.000 0.636 39 A CB -0.723 18.099 19.000 -0.296 0.000 0.810 39 A HN 0.545 nan 8.150 nan 0.000 0.448 40 S N -0.143 115.493 115.700 -0.107 0.000 2.522 40 S HA 0.034 4.501 4.470 -0.005 0.000 0.227 40 S C 1.490 176.056 174.600 -0.057 0.000 0.986 40 S CA 0.866 59.020 58.200 -0.075 0.000 0.929 40 S CB -0.615 62.552 63.200 -0.055 0.000 0.769 40 S HN 0.842 nan 8.310 nan 0.000 0.529 41 I N -2.497 118.038 120.570 -0.058 0.000 4.057 41 I HA 0.331 4.497 4.170 -0.005 0.000 0.334 41 I C 1.707 177.804 176.117 -0.034 0.000 1.308 41 I CA -0.176 61.102 61.300 -0.036 0.000 1.125 41 I CB -0.248 37.736 38.000 -0.027 0.000 1.034 41 I HN 0.092 nan 8.210 nan 0.000 0.401 42 L N 1.417 122.604 121.223 -0.060 0.000 2.083 42 L HA -0.150 4.187 4.340 -0.005 0.000 0.209 42 L C 2.107 178.958 176.870 -0.032 0.000 1.083 42 L CA 1.414 56.219 54.840 -0.058 0.000 0.752 42 L CB -0.667 41.331 42.059 -0.101 0.000 0.899 42 L HN 0.296 nan 8.230 nan 0.000 0.433 43 D N 0.078 120.458 120.400 -0.034 0.000 2.117 43 D HA -0.178 4.459 4.640 -0.005 0.000 0.197 43 D C 2.086 178.391 176.300 0.008 0.000 0.987 43 D CA 1.178 55.169 54.000 -0.016 0.000 0.829 43 D CB -0.010 40.776 40.800 -0.022 0.000 0.961 43 D HN 0.422 nan 8.370 nan 0.000 0.460 44 E N 0.208 120.415 120.200 0.012 0.000 2.072 44 E HA -0.120 4.227 4.350 -0.005 0.000 0.191 44 E C 2.235 178.879 176.600 0.074 0.000 0.985 44 E CA 0.382 56.802 56.400 0.033 0.000 0.801 44 E CB 0.118 29.835 29.700 0.029 0.000 0.750 44 E HN 0.208 nan 8.360 nan 0.000 0.452 45 I N 1.352 121.972 120.570 0.084 0.000 2.179 45 I HA -0.244 3.923 4.170 -0.005 0.000 0.242 45 I C 2.565 178.794 176.117 0.186 0.000 1.088 45 I CA 1.231 62.626 61.300 0.158 0.000 1.357 45 I CB -1.446 36.581 38.000 0.045 0.000 1.051 45 I HN 0.031 nan 8.210 nan 0.000 0.409 46 A N 0.230 123.103 122.820 0.088 0.000 1.940 46 A HA -0.275 4.042 4.320 -0.005 0.000 0.219 46 A C 2.220 179.857 177.584 0.088 0.000 1.176 46 A CA 2.156 54.240 52.037 0.078 0.000 0.631 46 A CB -0.698 18.322 19.000 0.032 0.000 0.814 46 A HN 0.517 nan 8.150 nan 0.000 0.446 47 D N -0.723 119.719 120.400 0.070 0.000 2.120 47 D HA -0.117 4.520 4.640 -0.005 0.000 0.202 47 D C 1.808 178.132 176.300 0.039 0.000 0.972 47 D CA 1.283 55.309 54.000 0.043 0.000 0.837 47 D CB -0.089 40.724 40.800 0.023 0.000 0.989 47 D HN 0.623 nan 8.370 nan 0.000 0.469 48 E N -0.846 119.388 120.200 0.058 0.000 2.153 48 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 48 E C 1.148 177.650 176.600 -0.164 0.000 0.988 48 E CA 0.816 57.189 56.400 -0.044 0.000 0.811 48 E CB -0.034 29.646 29.700 -0.033 0.000 0.746 48 E HN 0.448 nan 8.360 nan 0.000 0.466 49 Y N 0.688 120.990 120.300 0.004 0.000 2.524 49 Y HA 0.130 4.679 4.550 -0.003 0.000 0.266 49 Y C 0.738 176.640 175.900 0.003 0.000 1.180 49 Y CA -0.306 57.797 58.100 0.005 0.000 1.244 49 Y CB 0.116 38.582 38.460 0.011 0.000 1.125 49 Y HN -0.041 nan 8.280 nan 0.000 0.524 50 Q N 0.355 120.213 119.800 0.096 0.000 2.315 50 Q HA 0.288 4.625 4.340 -0.005 0.000 0.289 50 Q C 1.195 177.217 176.000 0.037 0.000 1.044 50 Q CA 1.452 57.291 55.803 0.059 0.000 0.920 50 Q CB 0.365 29.122 28.738 0.031 0.000 1.214 50 Q HN 0.684 nan 8.270 nan 0.000 0.392 51 G N 3.487 112.308 108.800 0.036 0.000 2.313 51 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.215 51 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.215 51 G C 0.520 175.439 174.900 0.033 0.000 1.023 51 G CA 0.374 45.488 45.100 0.023 0.000 0.626 51 G HN 0.705 nan 8.290 nan 0.000 0.503 52 K N -0.755 119.680 120.400 0.059 0.000 2.477 52 K HA 0.715 5.032 4.320 -0.005 0.000 0.208 52 K C 0.108 176.758 176.600 0.084 0.000 1.117 52 K CA -0.115 56.212 56.287 0.068 0.000 1.039 52 K CB 1.030 33.578 32.500 0.079 0.000 0.937 52 K HN 0.736 nan 8.250 nan 0.000 0.570 53 L N 0.717 121.997 121.223 0.094 0.000 2.506 53 L HA 0.467 4.804 4.340 -0.005 0.000 0.257 53 L C -1.924 174.981 176.870 0.058 0.000 0.964 53 L CA -0.005 54.881 54.840 0.077 0.000 0.836 53 L CB 2.604 44.718 42.059 0.092 0.000 1.384 53 L HN 0.074 nan 8.230 nan 0.000 0.410 54 T N 3.132 117.708 114.554 0.037 0.000 2.824 54 T HA 0.713 5.059 4.350 -0.005 0.000 0.282 54 T C -1.020 173.691 174.700 0.019 0.000 0.993 54 T CA -0.395 61.719 62.100 0.024 0.000 0.967 54 T CB 1.648 70.520 68.868 0.007 0.000 0.960 54 T HN 0.386 nan 8.240 nan 0.000 0.441 55 V N 2.481 122.403 119.914 0.014 0.000 2.435 55 V HA 0.883 5.000 4.120 -0.005 0.000 0.290 55 V C 0.104 176.195 176.094 -0.004 0.000 1.030 55 V CA -0.698 61.603 62.300 0.003 0.000 0.881 55 V CB 1.261 33.081 31.823 -0.006 0.000 0.983 55 V HN 1.098 nan 8.190 nan 0.000 0.445 56 A N 4.798 127.609 122.820 -0.014 0.000 2.479 56 A HA 0.933 5.250 4.320 -0.005 0.000 0.296 56 A C -0.841 176.710 177.584 -0.056 0.000 1.121 56 A CA -0.899 51.127 52.037 -0.019 0.000 0.743 56 A CB 1.916 20.905 19.000 -0.019 0.000 1.323 56 A HN 0.756 nan 8.150 nan 0.000 0.415 57 K N -0.126 120.239 120.400 -0.058 0.000 2.422 57 K HA 0.651 4.967 4.320 -0.005 0.000 0.251 57 K C -1.948 174.656 176.600 0.008 0.000 0.933 57 K CA -0.628 55.621 56.287 -0.064 0.000 0.798 57 K CB 2.473 34.862 32.500 -0.184 0.000 1.238 57 K HN 0.418 nan 8.250 nan 0.000 0.428 58 L N 2.832 124.066 121.223 0.019 0.000 2.406 58 L HA 0.338 4.675 4.340 -0.005 0.000 0.270 58 L C -1.204 175.601 176.870 -0.108 0.000 0.982 58 L CA -0.439 54.355 54.840 -0.076 0.000 0.843 58 L CB 1.447 43.305 42.059 -0.335 0.000 1.225 58 L HN 0.569 nan 8.230 nan 0.000 0.412 59 N N 4.990 123.549 118.700 -0.236 0.000 2.420 59 N HA 0.105 4.842 4.740 -0.005 0.000 0.262 59 N C 1.274 176.577 175.510 -0.344 0.000 1.144 59 N CA -0.066 52.569 53.050 -0.691 0.000 0.952 59 N CB 0.881 38.944 38.487 -0.708 0.000 1.081 59 N HN 0.843 nan 8.380 nan 0.000 0.480 60 I N 0.366 120.766 120.570 -0.283 0.000 2.830 60 I HA -0.032 4.135 4.170 -0.005 0.000 0.263 60 I C 0.733 176.820 176.117 -0.051 0.000 1.230 60 I CA 0.700 61.955 61.300 -0.075 0.000 1.480 60 I CB 0.053 38.072 38.000 0.030 0.000 1.095 60 I HN 0.195 nan 8.210 nan 0.000 0.455 61 D N 1.585 121.925 120.400 -0.100 0.000 2.144 61 D HA -0.144 4.493 4.640 -0.005 0.000 0.200 61 D C 2.187 178.466 176.300 -0.034 0.000 0.978 61 D CA 1.372 55.364 54.000 -0.014 0.000 0.833 61 D CB -0.079 40.723 40.800 0.002 0.000 0.961 61 D HN 0.608 nan 8.370 nan 0.000 0.470 62 Q N -0.261 119.492 119.800 -0.079 0.000 2.354 62 Q HA 0.101 4.437 4.340 -0.005 0.000 0.203 62 Q C 0.001 175.985 176.000 -0.027 0.000 0.933 62 Q CA 0.421 56.196 55.803 -0.047 0.000 0.901 62 Q CB 0.568 29.272 28.738 -0.057 0.000 1.007 62 Q HN 0.109 nan 8.270 nan 0.000 0.495 63 N N 1.190 119.870 118.700 -0.034 0.000 2.790 63 N HA 0.138 4.875 4.740 -0.005 0.000 0.256 63 N C -2.343 173.169 175.510 0.005 0.000 1.409 63 N CA -0.861 52.183 53.050 -0.009 0.000 0.799 63 N CB 1.481 39.962 38.487 -0.009 0.000 1.170 63 N HN 0.093 nan 8.380 nan 0.000 0.507 64 P HA 0.060 nan 4.420 nan 0.000 0.249 64 P C 1.164 178.470 177.300 0.010 0.000 1.229 64 P CA 0.397 63.506 63.100 0.015 0.000 0.788 64 P CB 0.413 32.120 31.700 0.011 0.000 1.072 65 G N -0.045 108.759 108.800 0.006 0.000 2.551 65 G HA2 -0.092 3.865 3.960 -0.005 0.000 0.216 65 G HA3 -0.092 3.865 3.960 -0.005 0.000 0.216 65 G C 1.323 176.215 174.900 -0.013 0.000 1.137 65 G CA 0.717 45.816 45.100 -0.002 0.000 0.798 65 G HN 0.177 nan 8.290 nan 0.000 0.536 66 T N 1.547 116.092 114.554 -0.016 0.000 2.809 66 T HA 0.149 4.496 4.350 -0.005 0.000 0.260 66 T C 2.872 177.593 174.700 0.036 0.000 1.039 66 T CA 1.105 63.175 62.100 -0.049 0.000 1.141 66 T CB -0.325 68.421 68.868 -0.203 0.000 0.869 66 T HN 0.298 nan 8.240 nan 0.000 0.437 67 A N 2.380 125.221 122.820 0.034 0.000 1.927 67 A HA -0.089 4.228 4.320 -0.005 0.000 0.220 67 A C 0.096 177.633 177.584 -0.077 0.000 1.185 67 A CA 1.601 53.552 52.037 -0.143 0.000 0.639 67 A CB -1.706 17.192 19.000 -0.169 0.000 0.820 67 A HN 0.381 nan 8.150 nan 0.000 0.451 68 P HA -0.124 nan 4.420 nan 0.000 0.220 68 P C 0.979 178.228 177.300 -0.085 0.000 1.148 68 P CA 1.299 64.366 63.100 -0.055 0.000 0.803 68 P CB -0.062 31.613 31.700 -0.042 0.000 0.782 69 K N -1.970 118.359 120.400 -0.119 0.000 2.362 69 K HA -0.082 4.235 4.320 -0.005 0.000 0.200 69 K C 0.618 176.888 176.600 -0.551 0.000 1.046 69 K CA 1.073 57.179 56.287 -0.303 0.000 0.952 69 K CB -0.210 32.081 32.500 -0.348 0.000 0.753 69 K HN 0.324 nan 8.250 nan 0.000 0.466 70 Y N -0.671 119.609 120.300 -0.033 0.000 2.641 70 Y HA 0.221 4.768 4.550 -0.005 0.000 0.248 70 Y C 0.983 176.841 175.900 -0.071 0.000 1.170 70 Y CA -0.251 57.832 58.100 -0.030 0.000 1.201 70 Y CB 1.228 39.676 38.460 -0.019 0.000 1.232 70 Y HN 0.093 nan 8.280 nan 0.000 0.537 71 G N 1.610 110.406 108.800 -0.006 0.000 2.283 71 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.280 71 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.280 71 G C 0.120 174.998 174.900 -0.036 0.000 1.029 71 G CA 0.095 45.181 45.100 -0.022 0.000 0.840 71 G HN 0.406 nan 8.290 nan 0.000 0.505 72 I N -0.709 119.815 120.570 -0.077 0.000 2.618 72 I HA 0.139 4.305 4.170 -0.005 0.000 0.284 72 I C 1.660 177.730 176.117 -0.078 0.000 1.146 72 I CA 0.104 61.329 61.300 -0.126 0.000 1.425 72 I CB 0.974 38.798 38.000 -0.293 0.000 1.383 72 I HN 0.254 nan 8.210 nan 0.000 0.562 73 R N 3.839 124.308 120.500 -0.052 0.000 2.175 73 R HA 0.238 4.575 4.340 -0.005 0.000 0.202 73 R C 0.572 176.874 176.300 0.003 0.000 1.018 73 R CA 0.412 56.499 56.100 -0.022 0.000 1.029 73 R CB 0.552 30.843 30.300 -0.014 0.000 0.959 73 R HN 0.868 nan 8.270 nan 0.000 0.480 74 G N 0.277 109.079 108.800 0.004 0.000 2.649 74 G HA2 0.472 4.429 3.960 -0.005 0.000 0.290 74 G HA3 0.472 4.429 3.960 -0.005 0.000 0.290 74 G C -1.339 173.585 174.900 0.040 0.000 1.426 74 G CA -0.796 44.334 45.100 0.050 0.000 0.794 74 G HN 0.188 nan 8.290 nan 0.000 0.483 75 I N -1.626 118.989 120.570 0.075 0.000 2.785 75 I HA 0.734 4.901 4.170 -0.005 0.000 0.302 75 I C -2.467 173.670 176.117 0.032 0.000 1.069 75 I CA -2.727 58.599 61.300 0.044 0.000 1.045 75 I CB 2.624 40.632 38.000 0.013 0.000 1.236 75 I HN 0.298 nan 8.210 nan 0.000 0.429 76 P HA 0.269 nan 4.420 nan 0.000 0.275 76 P C -0.775 176.542 177.300 0.028 0.000 1.228 76 P CA 0.058 63.180 63.100 0.036 0.000 0.786 76 P CB 1.292 33.000 31.700 0.013 0.000 0.927 77 T N 3.030 117.629 114.554 0.075 0.000 2.971 77 T HA 0.385 4.732 4.350 -0.005 0.000 0.304 77 T C -0.680 174.102 174.700 0.137 0.000 1.038 77 T CA -0.499 61.629 62.100 0.046 0.000 1.007 77 T CB 0.783 69.641 68.868 -0.018 0.000 1.055 77 T HN 0.176 nan 8.240 nan 0.000 0.451 78 L N 4.008 125.249 121.223 0.029 0.000 2.313 78 L HA 0.602 4.939 4.340 -0.005 0.000 0.283 78 L C -0.565 176.348 176.870 0.072 0.000 1.013 78 L CA -0.559 54.310 54.840 0.049 0.000 0.816 78 L CB 1.386 43.377 42.059 -0.115 0.000 1.236 78 L HN 0.557 nan 8.230 nan 0.000 0.419 79 L N 4.602 125.931 121.223 0.175 0.000 2.333 79 L HA 0.476 4.813 4.340 -0.005 0.000 0.280 79 L C -0.579 176.335 176.870 0.072 0.000 1.004 79 L CA -0.789 54.087 54.840 0.061 0.000 0.820 79 L CB 2.475 44.538 42.059 0.007 0.000 1.247 79 L HN 0.323 nan 8.230 nan 0.000 0.416 80 L N 3.656 124.882 121.223 0.005 0.000 2.265 80 L HA 0.517 4.854 4.340 -0.005 0.000 0.289 80 L C -0.958 175.844 176.870 -0.112 0.000 1.033 80 L CA 0.253 55.121 54.840 0.046 0.000 0.814 80 L CB 0.607 42.707 42.059 0.068 0.000 1.203 80 L HN 0.201 nan 8.230 nan 0.000 0.423 81 F N 4.280 124.243 119.950 0.021 0.000 2.399 81 F HA 0.527 5.050 4.527 -0.006 0.000 0.334 81 F C 0.361 176.157 175.800 -0.005 0.000 1.097 81 F CA -0.370 57.632 58.000 0.004 0.000 1.076 81 F CB 1.336 40.323 39.000 -0.021 0.000 1.162 81 F HN 0.287 nan 8.300 nan 0.000 0.495 82 K N 2.533 123.032 120.400 0.165 0.000 2.579 82 K HA 0.249 4.565 4.320 -0.005 0.000 0.250 82 K C -0.820 175.840 176.600 0.100 0.000 0.952 82 K CA -0.833 55.511 56.287 0.094 0.000 0.857 82 K CB 1.292 33.817 32.500 0.040 0.000 1.123 82 K HN 0.589 nan 8.250 nan 0.000 0.433 83 N N 1.818 120.564 118.700 0.078 0.000 2.727 83 N HA -0.212 4.525 4.740 -0.005 0.000 0.249 83 N C 0.551 176.110 175.510 0.082 0.000 1.048 83 N CA 1.541 54.626 53.050 0.058 0.000 0.714 83 N CB -1.149 37.364 38.487 0.043 0.000 0.959 83 N HN 1.101 nan 8.380 nan 0.000 0.544 84 G N -1.307 107.563 108.800 0.116 0.000 2.159 84 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.256 84 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.256 84 G C -0.197 174.893 174.900 0.316 0.000 0.977 84 G CA 0.556 45.745 45.100 0.148 0.000 0.652 84 G HN 0.756 nan 8.290 nan 0.000 0.531 85 E N -0.147 120.246 120.200 0.322 0.000 2.266 85 E HA 0.562 4.909 4.350 -0.005 0.000 0.268 85 E C -0.031 176.624 176.600 0.091 0.000 0.879 85 E CA -0.893 55.658 56.400 0.251 0.000 0.762 85 E CB 2.059 31.839 29.700 0.135 0.000 1.199 85 E HN 0.118 nan 8.360 nan 0.000 0.422 86 V N 3.506 123.363 119.914 -0.096 0.000 2.479 86 V HA 0.189 4.306 4.120 -0.005 0.000 0.281 86 V C 0.803 176.797 176.094 -0.167 0.000 1.031 86 V CA 0.916 62.966 62.300 -0.417 0.000 1.038 86 V CB 0.742 32.335 31.823 -0.384 0.000 0.981 86 V HN 0.847 nan 8.190 nan 0.000 0.478 87 A N 4.134 126.858 122.820 -0.160 0.000 2.324 87 A HA 0.810 5.127 4.320 -0.005 0.000 0.220 87 A C 0.793 178.330 177.584 -0.078 0.000 1.209 87 A CA 0.653 52.640 52.037 -0.083 0.000 0.918 87 A CB 0.375 19.338 19.000 -0.061 0.000 0.959 87 A HN 1.211 nan 8.150 nan 0.000 0.507 88 A N -1.361 121.417 122.820 -0.069 0.000 2.594 88 A HA 0.651 4.968 4.320 -0.005 0.000 0.296 88 A C -0.737 176.937 177.584 0.150 0.000 1.061 88 A CA -0.235 51.817 52.037 0.025 0.000 0.689 88 A CB 0.701 19.637 19.000 -0.107 0.000 1.280 88 A HN 0.129 nan 8.150 nan 0.000 0.406 89 T N 1.889 116.573 114.554 0.216 0.000 2.893 89 T HA 0.712 5.059 4.350 -0.005 0.000 0.293 89 T C -1.045 173.700 174.700 0.075 0.000 1.027 89 T CA -0.621 61.550 62.100 0.118 0.000 0.988 89 T CB 1.605 70.490 68.868 0.028 0.000 1.043 89 T HN 0.512 nan 8.240 nan 0.000 0.461 90 K N 2.723 123.039 120.400 -0.142 0.000 2.581 90 K HA 0.532 4.849 4.320 -0.005 0.000 0.249 90 K C -1.042 175.439 176.600 -0.198 0.000 0.966 90 K CA -0.540 55.562 56.287 -0.307 0.000 0.811 90 K CB 1.722 33.675 32.500 -0.912 0.000 1.223 90 K HN 0.616 nan 8.250 nan 0.000 0.438 91 V N -0.263 119.578 119.914 -0.122 0.000 2.769 91 V HA 0.996 5.112 4.120 -0.005 0.000 0.312 91 V C 0.329 176.381 176.094 -0.070 0.000 1.058 91 V CA 0.250 62.503 62.300 -0.077 0.000 0.952 91 V CB 1.070 32.867 31.823 -0.044 0.000 1.019 91 V HN 0.955 nan 8.190 nan 0.000 0.445 92 G N 1.606 110.378 108.800 -0.047 0.000 2.712 92 G HA2 0.419 4.376 3.960 -0.005 0.000 0.683 92 G HA3 0.419 4.376 3.960 -0.005 0.000 0.683 92 G C -0.077 174.795 174.900 -0.048 0.000 1.320 92 G CA -0.059 45.020 45.100 -0.035 0.000 0.847 92 G HN 2.293 nan 8.290 nan 0.000 0.553 93 A N -0.294 122.506 122.820 -0.034 0.000 2.304 93 A HA 0.947 5.264 4.320 -0.005 0.000 0.271 93 A C 0.632 178.188 177.584 -0.047 0.000 1.091 93 A CA 0.609 52.623 52.037 -0.039 0.000 0.812 93 A CB 0.423 19.409 19.000 -0.023 0.000 1.056 93 A HN 2.271 nan 8.150 nan 0.000 0.489 94 L N -1.021 120.171 121.223 -0.051 0.000 2.568 94 L HA 0.814 5.150 4.340 -0.005 0.000 0.257 94 L C -0.181 176.668 176.870 -0.034 0.000 1.024 94 L CA -0.785 54.027 54.840 -0.047 0.000 0.854 94 L CB 1.619 43.636 42.059 -0.072 0.000 1.460 94 L HN 0.736 nan 8.230 nan 0.000 0.409 95 S N -0.564 115.124 115.700 -0.020 0.000 2.693 95 S HA 0.312 4.779 4.470 -0.005 0.000 0.276 95 S C 0.734 175.332 174.600 -0.004 0.000 1.192 95 S CA -0.280 57.914 58.200 -0.010 0.000 0.994 95 S CB 1.764 64.963 63.200 -0.001 0.000 1.012 95 S HN 0.915 nan 8.310 nan 0.000 0.550 96 K N 0.692 121.094 120.400 0.003 0.000 2.063 96 K HA -0.120 4.196 4.320 -0.005 0.000 0.208 96 K C 2.042 178.662 176.600 0.033 0.000 1.048 96 K CA 1.678 57.975 56.287 0.017 0.000 0.928 96 K CB -1.241 31.271 32.500 0.021 0.000 0.713 96 K HN 0.834 nan 8.250 nan 0.000 0.442 97 G N 0.614 109.433 108.800 0.031 0.000 2.422 97 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.218 97 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.218 97 G C 1.299 176.227 174.900 0.046 0.000 1.146 97 G CA 0.588 45.712 45.100 0.041 0.000 0.769 97 G HN 0.434 nan 8.290 nan 0.000 0.547 98 Q N -0.731 119.088 119.800 0.032 0.000 2.119 98 Q HA 0.025 4.362 4.340 -0.005 0.000 0.201 98 Q C 2.438 178.472 176.000 0.057 0.000 0.972 98 Q CA 0.786 56.612 55.803 0.037 0.000 0.847 98 Q CB -0.201 28.543 28.738 0.010 0.000 0.903 98 Q HN 0.411 nan 8.270 nan 0.000 0.433 99 L N 1.293 122.536 121.223 0.034 0.000 2.093 99 L HA -0.140 4.197 4.340 -0.005 0.000 0.208 99 L C 2.159 179.082 176.870 0.089 0.000 1.085 99 L CA 1.800 56.666 54.840 0.042 0.000 0.755 99 L CB -0.335 41.716 42.059 -0.012 0.000 0.904 99 L HN 0.006 nan 8.230 nan 0.000 0.435 100 K N -0.557 119.892 120.400 0.082 0.000 2.097 100 K HA -0.175 4.142 4.320 -0.005 0.000 0.206 100 K C 1.886 178.558 176.600 0.119 0.000 1.049 100 K CA 1.590 57.949 56.287 0.121 0.000 0.933 100 K CB -0.052 32.545 32.500 0.162 0.000 0.717 100 K HN 0.475 nan 8.250 nan 0.000 0.442 101 E N -0.244 120.021 120.200 0.109 0.000 2.072 101 E HA -0.197 4.150 4.350 -0.005 0.000 0.191 101 E C 1.844 178.502 176.600 0.097 0.000 0.985 101 E CA 1.207 57.662 56.400 0.093 0.000 0.801 101 E CB -0.218 29.532 29.700 0.083 0.000 0.750 101 E HN 0.337 nan 8.360 nan 0.000 0.452 102 F N 1.764 121.703 119.950 -0.020 0.000 2.095 102 F HA -0.226 4.297 4.527 -0.007 0.000 0.298 102 F C 1.979 177.750 175.800 -0.049 0.000 1.104 102 F CA 1.362 59.342 58.000 -0.034 0.000 1.232 102 F CB -0.067 38.906 39.000 -0.044 0.000 0.987 102 F HN -0.093 nan 8.300 nan 0.000 0.475 103 L N -0.036 121.151 121.223 -0.059 0.000 2.005 103 L HA -0.214 4.123 4.340 -0.005 0.000 0.207 103 L C 2.222 179.014 176.870 -0.128 0.000 1.072 103 L CA 1.465 56.180 54.840 -0.208 0.000 0.744 103 L CB -0.931 40.925 42.059 -0.338 0.000 0.895 103 L HN 0.091 nan 8.230 nan 0.000 0.433 104 D N 0.452 120.853 120.400 0.002 0.000 2.149 104 D HA -0.173 4.464 4.640 -0.005 0.000 0.198 104 D C 2.092 178.376 176.300 -0.027 0.000 0.990 104 D CA 1.565 55.593 54.000 0.048 0.000 0.839 104 D CB -0.004 40.848 40.800 0.087 0.000 0.948 104 D HN 0.338 nan 8.370 nan 0.000 0.460 105 A N 0.233 123.006 122.820 -0.078 0.000 2.167 105 A HA -0.047 4.270 4.320 -0.005 0.000 0.214 105 A C 1.693 179.186 177.584 -0.152 0.000 1.151 105 A CA 0.704 52.684 52.037 -0.095 0.000 0.735 105 A CB 0.032 18.981 19.000 -0.084 0.000 0.802 105 A HN 0.103 nan 8.150 nan 0.000 0.467 106 N N -1.034 117.527 118.700 -0.231 0.000 2.181 106 N HA 0.230 4.967 4.740 -0.005 0.000 0.207 106 N C 1.024 176.440 175.510 -0.156 0.000 1.182 106 N CA 0.149 53.049 53.050 -0.249 0.000 0.893 106 N CB 0.580 38.785 38.487 -0.469 0.000 1.032 106 N HN 0.400 nan 8.380 nan 0.000 0.513 107 L N 0.346 121.508 121.223 -0.102 0.000 2.408 107 L HA 0.319 4.656 4.340 -0.005 0.000 0.215 107 L C 1.301 178.160 176.870 -0.018 0.000 1.081 107 L CA -0.008 54.808 54.840 -0.040 0.000 0.840 107 L CB -0.113 41.953 42.059 0.013 0.000 1.002 107 L HN -0.047 nan 8.230 nan 0.000 0.468 108 A N 0.000 122.807 122.820 -0.021 0.000 2.254 108 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 108 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 108 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486