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 3o6t_1_C DATA FIRST_RESID 7 DATA SEQUENCE SATIKVTDAS FATDVLSSNK PVLVDFWATW CGPSKMVAPV LEEIATERAT DATA SEQUENCE DLTVAKLDVD TNPETARNFQ VVSIPTLILF KDGQPVKRIV GAKGKAALLR DATA SEQUENCE ELSDVVPN 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.576 174.600 -0.039 0.000 1.055 7 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 7 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 8 A N 1.774 124.568 122.820 -0.044 0.000 2.014 8 A HA 0.203 4.527 4.320 0.007 0.000 0.218 8 A C 1.283 178.838 177.584 -0.047 0.000 1.163 8 A CA 1.819 53.831 52.037 -0.042 0.000 0.652 8 A CB -1.105 17.871 19.000 -0.041 0.000 0.808 8 A HN 0.817 nan 8.150 nan 0.000 0.449 9 T N -0.848 113.671 114.554 -0.058 0.000 2.828 9 T HA 0.516 4.870 4.350 0.007 0.000 0.290 9 T C 0.131 174.798 174.700 -0.054 0.000 1.019 9 T CA -0.149 61.913 62.100 -0.064 0.000 1.031 9 T CB 0.608 69.425 68.868 -0.086 0.000 1.001 9 T HN 0.656 nan 8.240 nan 0.000 0.531 10 I N -1.797 118.739 120.570 -0.056 0.000 2.648 10 I HA 0.631 4.805 4.170 0.007 0.000 0.304 10 I C -0.223 175.873 176.117 -0.036 0.000 1.009 10 I CA -1.335 59.937 61.300 -0.046 0.000 1.114 10 I CB 1.791 39.758 38.000 -0.055 0.000 1.293 10 I HN 0.549 nan 8.210 nan 0.000 0.449 11 K N 5.170 125.563 120.400 -0.013 0.000 2.213 11 K HA 0.591 4.916 4.320 0.007 0.000 0.270 11 K C -0.927 175.679 176.600 0.011 0.000 1.002 11 K CA -0.561 55.738 56.287 0.019 0.000 0.868 11 K CB 1.680 34.204 32.500 0.040 0.000 1.093 11 K HN 0.723 nan 8.250 nan 0.000 0.454 12 V N 0.405 120.333 119.914 0.023 0.000 2.960 12 V HA 0.739 4.863 4.120 0.007 0.000 0.315 12 V C -0.354 175.801 176.094 0.101 0.000 1.087 12 V CA -0.520 61.802 62.300 0.037 0.000 0.982 12 V CB 1.514 33.320 31.823 -0.029 0.000 1.039 12 V HN 0.946 nan 8.190 nan 0.000 0.437 13 T N -1.816 112.820 114.554 0.137 0.000 2.804 13 T HA 0.456 4.811 4.350 0.007 0.000 0.290 13 T C 0.269 175.059 174.700 0.149 0.000 1.099 13 T CA -0.196 61.975 62.100 0.117 0.000 1.011 13 T CB 1.744 70.654 68.868 0.070 0.000 1.291 13 T HN 0.567 nan 8.240 nan 0.000 0.523 14 D N 0.484 120.928 120.400 0.074 0.000 2.104 14 D HA -0.059 4.586 4.640 0.007 0.000 0.194 14 D C 2.296 178.645 176.300 0.082 0.000 0.994 14 D CA 1.845 55.870 54.000 0.042 0.000 0.830 14 D CB -0.582 40.225 40.800 0.013 0.000 0.959 14 D HN 0.720 nan 8.370 nan 0.000 0.452 15 A N 0.607 123.469 122.820 0.070 0.000 1.930 15 A HA -0.127 4.197 4.320 0.007 0.000 0.217 15 A C 2.222 179.852 177.584 0.078 0.000 1.175 15 A CA 2.036 54.111 52.037 0.064 0.000 0.627 15 A CB -0.369 18.656 19.000 0.042 0.000 0.815 15 A HN 0.290 nan 8.150 nan 0.000 0.443 16 S N -2.188 113.566 115.700 0.090 0.000 2.575 16 S HA 0.084 4.558 4.470 0.007 0.000 0.215 16 S C 1.506 176.151 174.600 0.075 0.000 0.966 16 S CA 0.303 58.542 58.200 0.065 0.000 0.911 16 S CB -0.628 62.592 63.200 0.034 0.000 0.780 16 S HN 0.333 nan 8.310 nan 0.000 0.514 17 F N 2.648 122.579 119.950 -0.031 0.000 2.126 17 F HA 0.033 4.564 4.527 0.007 0.000 0.299 17 F C 2.586 178.344 175.800 -0.070 0.000 1.096 17 F CA 1.185 59.147 58.000 -0.063 0.000 1.255 17 F CB -0.700 38.284 39.000 -0.025 0.000 0.997 17 F HN 0.374 nan 8.300 nan 0.000 0.479 18 A N -0.771 122.125 122.820 0.126 0.000 1.877 18 A HA -0.176 4.148 4.320 0.007 0.000 0.216 18 A C 2.190 179.758 177.584 -0.026 0.000 1.186 18 A CA 2.301 54.369 52.037 0.052 0.000 0.620 18 A CB -1.332 17.714 19.000 0.077 0.000 0.822 18 A HN 0.401 nan 8.150 nan 0.000 0.443 19 T N 0.171 114.709 114.554 -0.025 0.000 2.737 19 T HA -0.108 4.246 4.350 0.007 0.000 0.265 19 T C 1.410 176.055 174.700 -0.092 0.000 1.038 19 T CA 1.429 63.502 62.100 -0.045 0.000 1.144 19 T CB -0.410 68.442 68.868 -0.027 0.000 0.866 19 T HN 0.427 nan 8.240 nan 0.000 0.434 20 D N 0.489 120.810 120.400 -0.133 0.000 2.149 20 D HA 0.007 4.651 4.640 0.007 0.000 0.201 20 D C 2.116 178.243 176.300 -0.288 0.000 0.972 20 D CA 0.719 54.606 54.000 -0.187 0.000 0.835 20 D CB -0.026 40.668 40.800 -0.176 0.000 0.966 20 D HN 0.305 nan 8.370 nan 0.000 0.476 21 V N -0.068 119.579 119.914 -0.445 0.000 2.948 21 V HA 0.051 4.175 4.120 0.007 0.000 0.234 21 V C 2.433 178.291 176.094 -0.393 0.000 1.205 21 V CA 0.106 62.056 62.300 -0.584 0.000 1.234 21 V CB -0.216 30.834 31.823 -1.287 0.000 1.020 21 V HN 0.037 nan 8.190 nan 0.000 0.491 22 L N 1.508 122.535 121.223 -0.328 0.000 2.056 22 L HA -0.087 4.257 4.340 0.007 0.000 0.207 22 L C 2.394 179.240 176.870 -0.041 0.000 1.078 22 L CA 2.039 56.810 54.840 -0.115 0.000 0.749 22 L CB -0.720 41.340 42.059 0.001 0.000 0.901 22 L HN 0.549 nan 8.230 nan 0.000 0.433 23 S N -1.828 113.840 115.700 -0.054 0.000 2.575 23 S HA 0.025 4.500 4.470 0.007 0.000 0.215 23 S C 0.996 175.576 174.600 -0.034 0.000 0.966 23 S CA -0.323 57.861 58.200 -0.026 0.000 0.911 23 S CB -0.080 63.111 63.200 -0.015 0.000 0.780 23 S HN 0.262 nan 8.310 nan 0.000 0.514 24 S N 1.904 117.569 115.700 -0.058 0.000 2.549 24 S HA 0.123 4.598 4.470 0.007 0.000 0.286 24 S C 1.241 175.826 174.600 -0.025 0.000 1.314 24 S CA -0.468 57.702 58.200 -0.050 0.000 1.062 24 S CB 0.198 63.353 63.200 -0.076 0.000 0.865 24 S HN 0.493 nan 8.310 nan 0.000 0.498 25 N N 3.110 121.798 118.700 -0.019 0.000 2.216 25 N HA -0.047 4.697 4.740 0.007 0.000 0.183 25 N C 0.453 175.958 175.510 -0.007 0.000 1.017 25 N CA 0.814 53.858 53.050 -0.010 0.000 0.861 25 N CB -0.045 38.436 38.487 -0.010 0.000 0.986 25 N HN 0.682 nan 8.380 nan 0.000 0.428 26 K N 1.354 121.746 120.400 -0.014 0.000 2.130 26 K HA 0.311 4.635 4.320 0.007 0.000 0.268 26 K C -2.631 173.963 176.600 -0.011 0.000 0.983 26 K CA -1.804 54.475 56.287 -0.013 0.000 0.893 26 K CB 1.400 33.889 32.500 -0.018 0.000 1.066 26 K HN -0.176 nan 8.250 nan 0.000 0.450 27 P HA -0.022 nan 4.420 nan 0.000 0.266 27 P C -1.195 176.106 177.300 0.002 0.000 1.195 27 P CA -0.303 62.803 63.100 0.010 0.000 0.768 27 P CB 0.702 32.408 31.700 0.009 0.000 0.838 28 V N 4.364 124.291 119.914 0.022 0.000 2.487 28 V HA 0.295 4.419 4.120 0.007 0.000 0.298 28 V C -0.147 175.981 176.094 0.058 0.000 1.028 28 V CA -0.694 61.606 62.300 0.001 0.000 0.860 28 V CB 1.683 33.461 31.823 -0.076 0.000 0.991 28 V HN 0.335 nan 8.190 nan 0.000 0.427 29 L N 6.693 127.932 121.223 0.026 0.000 2.265 29 L HA 0.626 4.970 4.340 0.007 0.000 0.289 29 L C -0.376 176.514 176.870 0.034 0.000 1.033 29 L CA 0.190 55.060 54.840 0.050 0.000 0.814 29 L CB 1.443 43.514 42.059 0.019 0.000 1.203 29 L HN 0.475 nan 8.230 nan 0.000 0.423 30 V N 3.996 123.968 119.914 0.097 0.000 2.435 30 V HA 0.354 4.478 4.120 0.007 0.000 0.290 30 V C -0.569 175.535 176.094 0.017 0.000 1.030 30 V CA -0.673 61.628 62.300 0.002 0.000 0.881 30 V CB 1.594 33.419 31.823 0.003 0.000 0.983 30 V HN 0.736 nan 8.190 nan 0.000 0.445 31 D N 3.947 124.316 120.400 -0.052 0.000 2.454 31 D HA 0.347 4.991 4.640 0.007 0.000 0.225 31 D C -0.754 175.613 176.300 0.112 0.000 1.081 31 D CA -0.319 53.715 54.000 0.056 0.000 0.864 31 D CB 0.412 41.209 40.800 -0.005 0.000 1.040 31 D HN 0.274 nan 8.370 nan 0.000 0.517 32 F N 5.119 125.200 119.950 0.218 0.000 2.421 32 F HA 0.370 4.901 4.527 0.007 0.000 0.358 32 F C 0.291 176.225 175.800 0.223 0.000 1.115 32 F CA -0.433 57.691 58.000 0.207 0.000 1.160 32 F CB 0.468 39.555 39.000 0.145 0.000 1.123 32 F HN 0.308 nan 8.300 nan 0.000 0.508 33 W N 2.504 123.845 121.300 0.068 0.000 3.042 33 W HA 0.866 5.528 4.660 0.005 0.000 0.342 33 W C -2.070 174.346 176.519 -0.172 0.000 1.240 33 W CA -1.995 55.315 57.345 -0.058 0.000 1.166 33 W CB 1.381 30.796 29.460 -0.075 0.000 1.469 33 W HN 0.563 nan 8.180 nan 0.000 0.579 34 A N 1.057 123.515 122.820 -0.603 0.000 2.371 34 A HA 0.524 4.849 4.320 0.007 0.000 0.311 34 A C 0.447 177.306 177.584 -1.207 0.000 1.068 34 A CA -0.196 51.112 52.037 -1.215 0.000 0.744 34 A CB 1.807 19.708 19.000 -1.833 0.000 1.239 34 A HN 0.633 nan 8.150 nan 0.000 0.435 35 T N 1.664 115.495 114.554 -1.204 0.000 2.759 35 T HA -0.116 4.238 4.350 0.007 0.000 0.269 35 T C 1.278 175.844 174.700 -0.223 0.000 1.042 35 T CA 2.258 64.014 62.100 -0.573 0.000 1.140 35 T CB -0.249 68.439 68.868 -0.300 0.000 0.864 35 T HN 0.842 nan 8.240 nan 0.000 0.455 36 W N -0.173 121.095 121.300 -0.053 0.000 3.256 36 W HA 0.445 5.108 4.660 0.004 0.000 0.269 36 W C 0.370 176.907 176.519 0.030 0.000 1.310 36 W CA -0.967 56.377 57.345 -0.002 0.000 1.673 36 W CB -1.163 28.284 29.460 -0.022 0.000 1.115 36 W HN 0.151 nan 8.180 nan 0.000 0.686 37 C N 2.981 122.131 119.300 -0.251 0.000 2.264 37 C HA 0.627 5.091 4.460 0.007 0.000 0.324 37 C C 1.987 176.983 174.990 0.011 0.000 1.267 37 C CA 0.335 59.300 59.018 -0.089 0.000 1.618 37 C CB 0.287 27.828 27.740 -0.330 0.000 2.278 37 C HN 0.459 nan 8.230 nan 0.000 0.499 38 G N 5.782 114.624 108.800 0.070 0.000 2.402 38 G HA2 -0.043 3.922 3.960 0.007 0.000 0.216 38 G HA3 -0.043 3.922 3.960 0.007 0.000 0.216 38 G C -0.751 174.179 174.900 0.051 0.000 1.162 38 G CA 0.802 45.942 45.100 0.067 0.000 0.777 38 G HN 0.632 nan 8.290 nan 0.000 0.539 39 P HA -0.059 nan 4.420 nan 0.000 0.220 39 P C 2.242 179.564 177.300 0.037 0.000 1.148 39 P CA 1.707 64.830 63.100 0.038 0.000 0.803 39 P CB -0.041 31.685 31.700 0.044 0.000 0.782 40 S N -0.355 115.373 115.700 0.047 0.000 2.474 40 S HA -0.101 4.373 4.470 0.007 0.000 0.235 40 S C 1.540 176.186 174.600 0.077 0.000 0.997 40 S CA 0.906 59.154 58.200 0.080 0.000 0.949 40 S CB -0.806 62.448 63.200 0.090 0.000 0.766 40 S HN 0.193 nan 8.310 nan 0.000 0.517 41 K N 0.170 120.593 120.400 0.038 0.000 2.393 41 K HA 0.254 4.578 4.320 0.007 0.000 0.193 41 K C 1.567 178.116 176.600 -0.086 0.000 1.026 41 K CA 0.030 56.272 56.287 -0.075 0.000 1.064 41 K CB -0.076 32.394 32.500 -0.050 0.000 0.833 41 K HN 0.365 nan 8.250 nan 0.000 0.521 42 M N 0.747 120.323 119.600 -0.039 0.000 2.159 42 M HA -0.106 4.379 4.480 0.007 0.000 0.263 42 M C 2.087 178.356 176.300 -0.051 0.000 1.063 42 M CA 1.410 56.688 55.300 -0.036 0.000 1.110 42 M CB -0.890 31.702 32.600 -0.013 0.000 1.374 42 M HN -0.089 nan 8.290 nan 0.000 0.411 43 V N 0.176 120.056 119.914 -0.055 0.000 2.913 43 V HA -0.101 4.023 4.120 0.007 0.000 0.260 43 V C 2.755 178.791 176.094 -0.096 0.000 1.098 43 V CA 1.186 63.450 62.300 -0.060 0.000 1.121 43 V CB -1.986 29.810 31.823 -0.045 0.000 0.714 43 V HN 0.422 nan 8.190 nan 0.000 0.487 44 A N 0.879 123.614 122.820 -0.142 0.000 1.940 44 A HA -0.106 4.218 4.320 0.007 0.000 0.219 44 A C 0.674 178.180 177.584 -0.130 0.000 1.176 44 A CA 1.994 53.922 52.037 -0.183 0.000 0.631 44 A CB -1.680 17.166 19.000 -0.256 0.000 0.814 44 A HN 0.558 nan 8.150 nan 0.000 0.446 45 P HA -0.068 nan 4.420 nan 0.000 0.216 45 P C 1.614 178.878 177.300 -0.061 0.000 1.153 45 P CA 1.010 64.066 63.100 -0.073 0.000 0.844 45 P CB -0.081 31.584 31.700 -0.057 0.000 0.787 46 V N -0.496 119.384 119.914 -0.056 0.000 2.407 46 V HA -0.207 3.917 4.120 0.007 0.000 0.248 46 V C 2.371 178.435 176.094 -0.049 0.000 1.055 46 V CA 1.558 63.831 62.300 -0.045 0.000 1.049 46 V CB -1.175 30.626 31.823 -0.036 0.000 0.662 46 V HN 0.071 nan 8.190 nan 0.000 0.455 47 L N -0.382 120.802 121.223 -0.065 0.000 2.093 47 L HA -0.171 4.173 4.340 0.007 0.000 0.208 47 L C 2.558 179.387 176.870 -0.069 0.000 1.085 47 L CA 1.507 56.306 54.840 -0.069 0.000 0.755 47 L CB -0.497 41.506 42.059 -0.093 0.000 0.904 47 L HN 0.328 nan 8.230 nan 0.000 0.435 48 E N 0.580 120.736 120.200 -0.075 0.000 2.072 48 E HA -0.210 4.145 4.350 0.007 0.000 0.191 48 E C 2.026 178.596 176.600 -0.050 0.000 0.985 48 E CA 1.264 57.625 56.400 -0.066 0.000 0.801 48 E CB 0.092 29.750 29.700 -0.071 0.000 0.750 48 E HN 0.433 nan 8.360 nan 0.000 0.452 49 E N -0.218 119.956 120.200 -0.044 0.000 2.072 49 E HA -0.153 4.202 4.350 0.007 0.000 0.191 49 E C 2.204 178.785 176.600 -0.032 0.000 0.985 49 E CA 1.136 57.515 56.400 -0.034 0.000 0.801 49 E CB -0.142 29.540 29.700 -0.030 0.000 0.750 49 E HN 0.323 nan 8.360 nan 0.000 0.452 50 I N 1.333 121.883 120.570 -0.033 0.000 2.226 50 I HA -0.260 3.915 4.170 0.007 0.000 0.245 50 I C 2.526 178.624 176.117 -0.031 0.000 1.100 50 I CA 0.966 62.249 61.300 -0.029 0.000 1.374 50 I CB -0.222 37.762 38.000 -0.028 0.000 1.057 50 I HN 0.076 nan 8.210 nan 0.000 0.413 51 A N 0.032 122.829 122.820 -0.037 0.000 1.902 51 A HA -0.206 4.119 4.320 0.007 0.000 0.217 51 A C 2.384 179.948 177.584 -0.033 0.000 1.181 51 A CA 2.452 54.466 52.037 -0.038 0.000 0.623 51 A CB -1.061 17.910 19.000 -0.047 0.000 0.818 51 A HN 0.379 nan 8.150 nan 0.000 0.443 52 T N -0.170 114.364 114.554 -0.032 0.000 2.737 52 T HA -0.108 4.246 4.350 0.007 0.000 0.265 52 T C 1.794 176.480 174.700 -0.023 0.000 1.038 52 T CA 1.725 63.808 62.100 -0.027 0.000 1.144 52 T CB -0.214 68.637 68.868 -0.027 0.000 0.866 52 T HN 0.663 nan 8.240 nan 0.000 0.434 53 E N 0.479 120.666 120.200 -0.022 0.000 2.152 53 E HA -0.015 4.339 4.350 0.007 0.000 0.192 53 E C 1.015 177.605 176.600 -0.017 0.000 0.983 53 E CA 0.634 57.022 56.400 -0.019 0.000 0.818 53 E CB 0.236 29.925 29.700 -0.018 0.000 0.758 53 E HN 0.133 nan 8.360 nan 0.000 0.467 54 R N -0.272 120.217 120.500 -0.019 0.000 2.816 54 R HA 0.372 4.716 4.340 0.007 0.000 0.382 54 R C 0.595 176.885 176.300 -0.018 0.000 1.140 54 R CA 0.019 56.109 56.100 -0.017 0.000 1.050 54 R CB -0.003 30.288 30.300 -0.015 0.000 1.396 54 R HN 0.022 nan 8.270 nan 0.000 0.583 55 A N 0.958 123.766 122.820 -0.020 0.000 1.940 55 A HA -0.190 4.134 4.320 0.007 0.000 0.219 55 A C 2.022 179.595 177.584 -0.019 0.000 1.176 55 A CA 2.278 54.302 52.037 -0.021 0.000 0.631 55 A CB -0.489 18.498 19.000 -0.022 0.000 0.814 55 A HN 0.454 nan 8.150 nan 0.000 0.446 56 T N -2.639 111.906 114.554 -0.016 0.000 2.962 56 T HA -0.089 4.265 4.350 0.007 0.000 0.270 56 T C 1.175 175.867 174.700 -0.013 0.000 1.088 56 T CA 1.374 63.465 62.100 -0.014 0.000 1.127 56 T CB -0.245 68.615 68.868 -0.012 0.000 0.883 56 T HN 0.474 nan 8.240 nan 0.000 0.493 57 D N 1.228 121.620 120.400 -0.014 0.000 2.262 57 D HA 0.264 4.909 4.640 0.007 0.000 0.212 57 D C 0.894 177.187 176.300 -0.012 0.000 0.964 57 D CA 0.571 54.563 54.000 -0.012 0.000 0.875 57 D CB 0.456 41.249 40.800 -0.011 0.000 0.996 57 D HN 0.551 nan 8.370 nan 0.000 0.497 58 L N -2.476 118.737 121.223 -0.016 0.000 2.622 58 L HA 0.551 4.895 4.340 0.007 0.000 0.258 58 L C -1.261 175.594 176.870 -0.026 0.000 0.996 58 L CA -0.804 54.025 54.840 -0.018 0.000 0.858 58 L CB 2.374 44.425 42.059 -0.013 0.000 1.449 58 L HN -0.404 nan 8.230 nan 0.000 0.411 59 T N 1.156 115.691 114.554 -0.032 0.000 2.859 59 T HA 0.662 5.017 4.350 0.007 0.000 0.281 59 T C -0.578 174.094 174.700 -0.046 0.000 1.005 59 T CA -0.441 61.633 62.100 -0.044 0.000 1.025 59 T CB 1.930 70.763 68.868 -0.058 0.000 0.977 59 T HN 0.452 nan 8.240 nan 0.000 0.458 60 V N 2.480 122.362 119.914 -0.052 0.000 2.409 60 V HA 0.785 4.909 4.120 0.007 0.000 0.291 60 V C -0.037 176.015 176.094 -0.071 0.000 1.020 60 V CA -0.706 61.560 62.300 -0.055 0.000 0.848 60 V CB 1.221 33.012 31.823 -0.053 0.000 0.990 60 V HN 1.092 nan 8.190 nan 0.000 0.430 61 A N 5.353 128.125 122.820 -0.080 0.000 2.401 61 A HA 0.889 5.214 4.320 0.007 0.000 0.310 61 A C -0.684 176.851 177.584 -0.082 0.000 1.075 61 A CA -0.866 51.115 52.037 -0.093 0.000 0.746 61 A CB 1.557 20.472 19.000 -0.142 0.000 1.277 61 A HN 0.762 nan 8.150 nan 0.000 0.425 62 K N 1.628 122.002 120.400 -0.044 0.000 2.345 62 K HA 0.580 4.904 4.320 0.007 0.000 0.255 62 K C -1.576 175.091 176.600 0.112 0.000 0.934 62 K CA -0.619 55.689 56.287 0.034 0.000 0.801 62 K CB 2.256 34.767 32.500 0.018 0.000 1.137 62 K HN 0.436 nan 8.250 nan 0.000 0.424 63 L N 3.135 124.417 121.223 0.098 0.000 2.376 63 L HA 0.359 4.703 4.340 0.007 0.000 0.275 63 L C -1.271 175.600 176.870 0.002 0.000 0.987 63 L CA -0.387 54.469 54.840 0.025 0.000 0.828 63 L CB 1.514 43.471 42.059 -0.169 0.000 1.249 63 L HN 0.675 nan 8.230 nan 0.000 0.409 64 D N 3.321 123.645 120.400 -0.126 0.000 2.316 64 D HA 0.168 4.812 4.640 0.007 0.000 0.245 64 D C 1.332 177.517 176.300 -0.192 0.000 1.171 64 D CA -0.269 53.456 54.000 -0.457 0.000 0.856 64 D CB 1.416 41.903 40.800 -0.522 0.000 1.090 64 D HN 0.436 nan 8.370 nan 0.000 0.476 65 V N 1.691 121.518 119.914 -0.145 0.000 2.626 65 V HA -0.130 3.995 4.120 0.007 0.000 0.252 65 V C 1.641 177.763 176.094 0.048 0.000 1.067 65 V CA 1.884 64.198 62.300 0.023 0.000 1.081 65 V CB -0.602 31.277 31.823 0.092 0.000 0.686 65 V HN 0.531 nan 8.190 nan 0.000 0.468 66 D N 1.877 122.292 120.400 0.025 0.000 2.117 66 D HA -0.174 4.470 4.640 0.007 0.000 0.197 66 D C 2.068 178.411 176.300 0.071 0.000 0.987 66 D CA 2.225 56.330 54.000 0.173 0.000 0.829 66 D CB -0.195 40.812 40.800 0.345 0.000 0.961 66 D HN 0.690 nan 8.370 nan 0.000 0.460 67 T N -3.258 111.299 114.554 0.004 0.000 3.060 67 T HA 0.152 4.506 4.350 0.007 0.000 0.249 67 T C 0.494 175.200 174.700 0.010 0.000 1.079 67 T CA -0.307 61.797 62.100 0.006 0.000 1.013 67 T CB 0.073 68.937 68.868 -0.007 0.000 0.975 67 T HN 0.007 nan 8.240 nan 0.000 0.518 68 N N 2.113 120.821 118.700 0.013 0.000 2.765 68 N HA 0.203 4.948 4.740 0.007 0.000 0.277 68 N C -2.380 173.152 175.510 0.035 0.000 1.750 68 N CA -1.094 51.969 53.050 0.021 0.000 0.827 68 N CB 1.888 40.389 38.487 0.024 0.000 1.200 68 N HN 0.236 nan 8.380 nan 0.000 0.494 69 P HA -0.097 nan 4.420 nan 0.000 0.218 69 P C 1.166 178.473 177.300 0.013 0.000 1.149 69 P CA 1.139 64.258 63.100 0.032 0.000 0.817 69 P CB 0.698 32.411 31.700 0.022 0.000 0.785 70 E N -0.317 119.878 120.200 -0.007 0.000 2.072 70 E HA -0.092 4.262 4.350 0.007 0.000 0.191 70 E C 2.094 178.660 176.600 -0.056 0.000 0.985 70 E CA 1.355 57.734 56.400 -0.034 0.000 0.801 70 E CB -1.269 28.408 29.700 -0.039 0.000 0.750 70 E HN 0.211 nan 8.360 nan 0.000 0.452 71 T N 1.069 115.595 114.554 -0.048 0.000 2.821 71 T HA -0.091 4.263 4.350 0.007 0.000 0.267 71 T C 1.852 176.612 174.700 0.101 0.000 1.046 71 T CA 1.401 63.463 62.100 -0.064 0.000 1.139 71 T CB -0.152 68.582 68.868 -0.222 0.000 0.871 71 T HN 0.261 nan 8.240 nan 0.000 0.454 72 A N 1.575 124.472 122.820 0.128 0.000 1.873 72 A HA -0.059 4.265 4.320 0.007 0.000 0.215 72 A C 2.265 179.836 177.584 -0.022 0.000 1.186 72 A CA 1.764 53.858 52.037 0.095 0.000 0.616 72 A CB -0.538 18.542 19.000 0.133 0.000 0.823 72 A HN 0.421 nan 8.150 nan 0.000 0.442 73 R N -0.309 120.175 120.500 -0.027 0.000 2.092 73 R HA -0.134 4.210 4.340 0.007 0.000 0.231 73 R C 1.735 177.972 176.300 -0.105 0.000 1.119 73 R CA 1.654 57.721 56.100 -0.056 0.000 0.970 73 R CB -0.277 29.996 30.300 -0.044 0.000 0.864 73 R HN 0.486 nan 8.270 nan 0.000 0.440 74 N N -0.127 118.471 118.700 -0.170 0.000 2.120 74 N HA -0.146 4.598 4.740 0.007 0.000 0.188 74 N C 0.688 175.920 175.510 -0.463 0.000 1.024 74 N CA 1.238 54.081 53.050 -0.345 0.000 0.852 74 N CB -0.136 38.063 38.487 -0.480 0.000 1.003 74 N HN 0.199 nan 8.380 nan 0.000 0.424 75 F N 0.926 120.851 119.950 -0.041 0.000 2.660 75 F HA 0.236 4.767 4.527 0.006 0.000 0.302 75 F C 0.435 176.161 175.800 -0.124 0.000 1.103 75 F CA -0.179 57.798 58.000 -0.037 0.000 1.340 75 F CB -0.348 38.687 39.000 0.058 0.000 1.048 75 F HN -0.091 nan 8.300 nan 0.000 0.551 76 Q N -0.329 119.453 119.800 -0.031 0.000 2.475 76 Q HA -0.175 4.169 4.340 0.007 0.000 0.280 76 Q C -0.296 175.658 176.000 -0.077 0.000 1.234 76 Q CA 0.062 55.834 55.803 -0.051 0.000 0.873 76 Q CB -2.037 26.682 28.738 -0.032 0.000 1.256 76 Q HN 0.128 nan 8.270 nan 0.000 0.475 77 V N 0.503 120.331 119.914 -0.142 0.000 2.529 77 V HA 0.003 4.127 4.120 0.007 0.000 0.292 77 V C 1.062 177.116 176.094 -0.066 0.000 1.028 77 V CA 0.671 62.870 62.300 -0.168 0.000 1.074 77 V CB 1.461 33.080 31.823 -0.339 0.000 0.958 77 V HN 0.299 nan 8.190 nan 0.000 0.481 78 V N 3.692 123.585 119.914 -0.036 0.000 3.572 78 V HA 0.214 4.338 4.120 0.007 0.000 0.260 78 V C 0.752 176.858 176.094 0.020 0.000 1.324 78 V CA 0.743 63.041 62.300 -0.003 0.000 1.068 78 V CB 1.243 33.062 31.823 -0.006 0.000 0.837 78 V HN 0.833 nan 8.190 nan 0.000 0.450 79 S N 0.458 116.171 115.700 0.021 0.000 2.542 79 S HA 0.743 5.217 4.470 0.007 0.000 0.293 79 S C -0.670 173.962 174.600 0.054 0.000 1.089 79 S CA -0.406 57.818 58.200 0.040 0.000 0.961 79 S CB 2.176 65.396 63.200 0.033 0.000 1.062 79 S HN 0.344 nan 8.310 nan 0.000 0.483 80 I N 0.483 121.092 120.570 0.065 0.000 2.569 80 I HA 0.722 4.896 4.170 0.007 0.000 0.296 80 I C -2.668 173.489 176.117 0.068 0.000 1.028 80 I CA -2.476 58.868 61.300 0.074 0.000 1.082 80 I CB 1.742 39.770 38.000 0.047 0.000 1.264 80 I HN 0.337 nan 8.210 nan 0.000 0.429 81 P HA 0.324 nan 4.420 nan 0.000 0.277 81 P C -0.759 176.616 177.300 0.125 0.000 1.240 81 P CA -0.148 63.029 63.100 0.129 0.000 0.798 81 P CB 1.323 33.096 31.700 0.122 0.000 0.979 82 T N 2.018 116.684 114.554 0.186 0.000 2.824 82 T HA 0.482 4.837 4.350 0.007 0.000 0.282 82 T C -0.156 174.707 174.700 0.273 0.000 0.993 82 T CA -0.473 61.728 62.100 0.167 0.000 0.967 82 T CB 0.631 69.541 68.868 0.071 0.000 0.960 82 T HN 0.194 nan 8.240 nan 0.000 0.441 83 L N 4.357 125.690 121.223 0.184 0.000 2.287 83 L HA 0.613 4.957 4.340 0.007 0.000 0.287 83 L C -0.505 176.465 176.870 0.168 0.000 1.022 83 L CA -0.773 54.181 54.840 0.190 0.000 0.814 83 L CB 1.024 43.142 42.059 0.099 0.000 1.217 83 L HN 0.488 nan 8.230 nan 0.000 0.420 84 I N 4.336 125.058 120.570 0.254 0.000 2.406 84 I HA 0.271 4.446 4.170 0.007 0.000 0.290 84 I C -0.554 175.599 176.117 0.061 0.000 0.999 84 I CA -0.773 60.589 61.300 0.104 0.000 1.124 84 I CB 2.303 40.358 38.000 0.091 0.000 1.289 84 I HN 0.378 nan 8.210 nan 0.000 0.441 85 L N 7.336 128.521 121.223 -0.064 0.000 2.281 85 L HA 0.458 4.802 4.340 0.007 0.000 0.285 85 L C -1.214 175.572 176.870 -0.140 0.000 1.074 85 L CA 0.429 55.250 54.840 -0.031 0.000 0.817 85 L CB 0.174 42.215 42.059 -0.030 0.000 1.168 85 L HN 0.249 nan 8.230 nan 0.000 0.434 86 F N 5.286 125.213 119.950 -0.038 0.000 2.415 86 F HA 0.525 5.057 4.527 0.008 0.000 0.348 86 F C 0.366 176.142 175.800 -0.040 0.000 1.119 86 F CA -0.377 57.593 58.000 -0.050 0.000 1.069 86 F CB 1.236 40.177 39.000 -0.099 0.000 1.124 86 F HN 0.317 nan 8.300 nan 0.000 0.472 87 K N 3.626 124.097 120.400 0.118 0.000 2.545 87 K HA 0.164 4.488 4.320 0.007 0.000 0.252 87 K C -0.804 175.842 176.600 0.077 0.000 0.948 87 K CA -0.312 56.018 56.287 0.071 0.000 0.827 87 K CB 1.199 33.717 32.500 0.030 0.000 1.128 87 K HN 0.738 nan 8.250 nan 0.000 0.429 88 D N 2.862 123.301 120.400 0.066 0.000 2.837 88 D HA -0.200 4.444 4.640 0.007 0.000 0.230 88 D C 0.625 176.979 176.300 0.090 0.000 1.152 88 D CA 1.505 55.541 54.000 0.060 0.000 0.736 88 D CB -0.832 39.996 40.800 0.046 0.000 1.084 88 D HN 1.096 nan 8.370 nan 0.000 0.429 89 G N -0.381 108.496 108.800 0.128 0.000 2.176 89 G HA2 -0.329 3.636 3.960 0.007 0.000 0.253 89 G HA3 -0.329 3.636 3.960 0.007 0.000 0.253 89 G C 0.166 175.245 174.900 0.298 0.000 0.979 89 G CA 0.553 45.761 45.100 0.181 0.000 0.641 89 G HN 0.471 nan 8.290 nan 0.000 0.530 90 Q N 0.641 120.590 119.800 0.248 0.000 2.306 90 Q HA 0.465 4.809 4.340 0.007 0.000 0.265 90 Q C -2.648 173.356 176.000 0.007 0.000 1.022 90 Q CA -2.065 53.850 55.803 0.187 0.000 0.853 90 Q CB 2.790 31.586 28.738 0.096 0.000 1.327 90 Q HN 0.177 nan 8.270 nan 0.000 0.449 91 P HA -0.001 nan 4.420 nan 0.000 0.274 91 P C 0.537 177.658 177.300 -0.298 0.000 1.470 91 P CA 0.045 62.737 63.100 -0.680 0.000 1.001 91 P CB 0.475 31.855 31.700 -0.533 0.000 1.332 92 V N 0.928 120.702 119.914 -0.235 0.000 3.406 92 V HA 0.243 4.367 4.120 0.007 0.000 0.263 92 V C 0.620 176.656 176.094 -0.097 0.000 1.172 92 V CA 0.928 63.159 62.300 -0.116 0.000 1.140 92 V CB -0.879 30.907 31.823 -0.062 0.000 0.784 92 V HN 0.263 nan 8.190 nan 0.000 0.467 93 K N 0.786 121.112 120.400 -0.124 0.000 2.543 93 K HA 0.597 4.921 4.320 0.007 0.000 0.255 93 K C -1.090 175.464 176.600 -0.077 0.000 0.934 93 K CA -0.593 55.647 56.287 -0.078 0.000 0.810 93 K CB 1.853 34.323 32.500 -0.050 0.000 1.315 93 K HN 0.380 nan 8.250 nan 0.000 0.433 94 R N 4.420 124.892 120.500 -0.047 0.000 2.437 94 R HA 0.534 4.879 4.340 0.007 0.000 0.310 94 R C -0.643 175.654 176.300 -0.005 0.000 0.955 94 R CA -0.809 55.276 56.100 -0.026 0.000 0.851 94 R CB 1.213 31.495 30.300 -0.030 0.000 1.161 94 R HN 0.430 nan 8.270 nan 0.000 0.446 95 I N 3.409 123.988 120.570 0.014 0.000 2.418 95 I HA 0.321 4.495 4.170 0.007 0.000 0.287 95 I C -0.063 176.072 176.117 0.029 0.000 1.008 95 I CA -1.106 60.205 61.300 0.018 0.000 1.104 95 I CB 2.078 40.090 38.000 0.019 0.000 1.264 95 I HN 0.369 nan 8.210 nan 0.000 0.438 96 V N 2.400 122.327 119.914 0.022 0.000 2.815 96 V HA 1.038 5.162 4.120 0.007 0.000 0.314 96 V C 0.189 176.297 176.094 0.023 0.000 1.064 96 V CA -0.696 61.620 62.300 0.026 0.000 0.952 96 V CB 1.254 33.089 31.823 0.020 0.000 1.020 96 V HN 1.097 nan 8.190 nan 0.000 0.439 97 G N 1.528 110.343 108.800 0.026 0.000 3.295 97 G HA2 0.369 4.333 3.960 0.007 0.000 0.686 97 G HA3 0.369 4.333 3.960 0.007 0.000 0.686 97 G C 0.005 174.916 174.900 0.018 0.000 0.958 97 G CA -0.135 44.978 45.100 0.021 0.000 0.787 97 G HN 2.271 nan 8.290 nan 0.000 0.523 98 A N 1.992 124.822 122.820 0.017 0.000 2.498 98 A HA 0.662 4.987 4.320 0.007 0.000 0.239 98 A C 0.659 178.247 177.584 0.006 0.000 1.068 98 A CA 0.986 53.029 52.037 0.011 0.000 0.766 98 A CB 0.603 19.608 19.000 0.007 0.000 1.003 98 A HN 1.032 nan 8.150 nan 0.000 0.497 99 K N 0.357 120.758 120.400 0.002 0.000 2.350 99 K HA 0.635 4.960 4.320 0.007 0.000 0.241 99 K C 0.498 177.095 176.600 -0.005 0.000 0.994 99 K CA 0.257 56.544 56.287 -0.000 0.000 0.839 99 K CB 1.925 34.425 32.500 0.000 0.000 1.244 99 K HN 0.871 nan 8.250 nan 0.000 0.443 100 G N 0.484 109.281 108.800 -0.005 0.000 2.580 100 G HA2 0.114 4.078 3.960 0.007 0.000 0.278 100 G HA3 0.114 4.078 3.960 0.007 0.000 0.278 100 G C 0.332 175.226 174.900 -0.010 0.000 1.212 100 G CA -0.229 44.866 45.100 -0.008 0.000 0.939 100 G HN 0.642 nan 8.290 nan 0.000 0.513 101 K N -0.358 120.034 120.400 -0.012 0.000 2.063 101 K HA -0.091 4.234 4.320 0.007 0.000 0.208 101 K C 2.686 179.280 176.600 -0.010 0.000 1.048 101 K CA 1.698 57.977 56.287 -0.013 0.000 0.928 101 K CB -0.272 32.219 32.500 -0.015 0.000 0.713 101 K HN 0.449 nan 8.250 nan 0.000 0.442 102 A N 0.797 123.612 122.820 -0.009 0.000 1.902 102 A HA -0.099 4.226 4.320 0.007 0.000 0.217 102 A C 2.309 179.890 177.584 -0.006 0.000 1.181 102 A CA 1.860 53.892 52.037 -0.007 0.000 0.623 102 A CB -0.851 18.145 19.000 -0.007 0.000 0.818 102 A HN 0.456 nan 8.150 nan 0.000 0.443 103 A N -0.632 122.185 122.820 -0.005 0.000 1.933 103 A HA -0.008 4.316 4.320 0.007 0.000 0.218 103 A C 2.098 179.680 177.584 -0.003 0.000 1.175 103 A CA 1.726 53.761 52.037 -0.004 0.000 0.628 103 A CB -0.545 18.453 19.000 -0.002 0.000 0.814 103 A HN 0.626 nan 8.150 nan 0.000 0.444 104 L N -0.043 121.178 121.223 -0.004 0.000 2.056 104 L HA -0.056 4.288 4.340 0.007 0.000 0.207 104 L C 2.202 179.069 176.870 -0.005 0.000 1.078 104 L CA 1.575 56.413 54.840 -0.004 0.000 0.749 104 L CB -0.789 41.267 42.059 -0.006 0.000 0.901 104 L HN 0.398 nan 8.230 nan 0.000 0.433 105 L N -0.867 120.352 121.223 -0.007 0.000 2.093 105 L HA -0.198 4.146 4.340 0.007 0.000 0.208 105 L C 2.743 179.609 176.870 -0.006 0.000 1.085 105 L CA 1.320 56.155 54.840 -0.007 0.000 0.755 105 L CB -0.533 41.521 42.059 -0.008 0.000 0.904 105 L HN 0.320 nan 8.230 nan 0.000 0.435 106 R N 0.183 120.679 120.500 -0.005 0.000 2.081 106 R HA -0.148 4.196 4.340 0.007 0.000 0.235 106 R C 2.242 178.539 176.300 -0.005 0.000 1.131 106 R CA 1.203 57.300 56.100 -0.005 0.000 0.960 106 R CB 0.052 30.350 30.300 -0.004 0.000 0.856 106 R HN 0.340 nan 8.270 nan 0.000 0.436 107 E N 0.367 120.565 120.200 -0.004 0.000 2.077 107 E HA -0.208 4.147 4.350 0.007 0.000 0.193 107 E C 2.020 178.616 176.600 -0.006 0.000 0.989 107 E CA 1.137 57.534 56.400 -0.004 0.000 0.800 107 E CB -0.063 29.636 29.700 -0.003 0.000 0.746 107 E HN 0.410 nan 8.360 nan 0.000 0.452 108 L N 1.286 122.506 121.223 -0.005 0.000 2.217 108 L HA -0.117 4.227 4.340 0.007 0.000 0.211 108 L C 2.582 179.449 176.870 -0.006 0.000 1.107 108 L CA 0.934 55.770 54.840 -0.006 0.000 0.783 108 L CB -0.409 41.646 42.059 -0.005 0.000 0.919 108 L HN 0.124 nan 8.230 nan 0.000 0.442 109 S N -1.072 114.624 115.700 -0.006 0.000 2.442 109 S HA -0.173 4.301 4.470 0.007 0.000 0.236 109 S C 1.351 175.948 174.600 -0.005 0.000 1.007 109 S CA 1.159 59.356 58.200 -0.006 0.000 0.965 109 S CB -0.372 62.825 63.200 -0.005 0.000 0.773 109 S HN 0.404 nan 8.310 nan 0.000 0.504 110 D N 1.410 121.806 120.400 -0.006 0.000 2.144 110 D HA 0.021 4.665 4.640 0.007 0.000 0.200 110 D C 1.776 178.072 176.300 -0.006 0.000 0.978 110 D CA 0.841 54.837 54.000 -0.006 0.000 0.833 110 D CB -0.202 40.594 40.800 -0.007 0.000 0.961 110 D HN 0.425 nan 8.370 nan 0.000 0.470 111 V N 0.125 120.034 119.914 -0.007 0.000 3.661 111 V HA 0.081 4.205 4.120 0.007 0.000 0.271 111 V C 0.365 176.456 176.094 -0.005 0.000 1.315 111 V CA 0.155 62.450 62.300 -0.007 0.000 1.072 111 V CB 1.189 33.005 31.823 -0.012 0.000 0.830 111 V HN -0.109 nan 8.190 nan 0.000 0.443 112 V N 2.053 121.964 119.914 -0.005 0.000 2.487 112 V HA 0.467 4.592 4.120 0.007 0.000 0.298 112 V C -2.722 173.369 176.094 -0.005 0.000 1.028 112 V CA -2.134 60.163 62.300 -0.004 0.000 0.860 112 V CB 1.644 33.464 31.823 -0.005 0.000 0.991 112 V HN 0.194 nan 8.190 nan 0.000 0.427 113 P HA 0.490 nan 4.420 nan 0.000 0.282 113 P C -0.448 176.848 177.300 -0.005 0.000 1.262 113 P CA 0.106 63.203 63.100 -0.004 0.000 0.773 113 P CB 0.552 32.250 31.700 -0.004 0.000 0.879 114 N N 0.000 118.697 118.700 -0.005 0.000 1.763 114 N HA 0.000 4.744 4.740 0.007 0.000 0.220 114 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 114 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667