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_B DATA FIRST_RESID 7 DATA SEQUENCE SATIKVTDAS FATDVLSSNK PVLVDFWATW CGPSKMVAPV LEEIATERAT DATA SEQUENCE DLTVAKLDVD TNPETARNFQ VVSIPTLILF KDGQPVKRIV GAKGKAALLR DATA SEQUENCE ELSDVVPNLN 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 0.000 174.584 174.600 -0.027 0.000 1.055 7 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 7 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 8 A N 3.306 126.109 122.820 -0.028 0.000 1.972 8 A HA 0.156 4.475 4.320 -0.002 0.000 0.219 8 A C 1.501 179.069 177.584 -0.028 0.000 1.169 8 A CA 1.798 53.819 52.037 -0.026 0.000 0.635 8 A CB -1.279 17.706 19.000 -0.024 0.000 0.810 8 A HN 1.528 nan 8.150 nan 0.000 0.446 9 T N -0.661 113.873 114.554 -0.033 0.000 2.900 9 T HA 0.451 4.800 4.350 -0.002 0.000 0.307 9 T C 0.125 174.809 174.700 -0.027 0.000 1.065 9 T CA 0.004 62.084 62.100 -0.033 0.000 1.105 9 T CB 0.366 69.208 68.868 -0.044 0.000 0.979 9 T HN 0.730 nan 8.240 nan 0.000 0.544 10 I N -1.307 119.248 120.570 -0.024 0.000 2.562 10 I HA 0.663 4.832 4.170 -0.002 0.000 0.301 10 I C -0.275 175.840 176.117 -0.003 0.000 1.003 10 I CA -1.442 59.847 61.300 -0.018 0.000 1.127 10 I CB 1.800 39.783 38.000 -0.029 0.000 1.304 10 I HN 0.712 nan 8.210 nan 0.000 0.446 11 K N 5.815 126.222 120.400 0.012 0.000 2.211 11 K HA 0.645 4.964 4.320 -0.002 0.000 0.275 11 K C -0.905 175.717 176.600 0.036 0.000 1.024 11 K CA -0.651 55.660 56.287 0.041 0.000 0.887 11 K CB 1.495 34.027 32.500 0.054 0.000 1.084 11 K HN 0.722 nan 8.250 nan 0.000 0.463 12 V N 0.381 120.327 119.914 0.053 0.000 2.960 12 V HA 0.735 4.855 4.120 -0.002 0.000 0.315 12 V C -0.439 175.709 176.094 0.089 0.000 1.087 12 V CA -0.506 61.837 62.300 0.071 0.000 0.982 12 V CB 1.453 33.326 31.823 0.083 0.000 1.039 12 V HN 0.977 nan 8.190 nan 0.000 0.437 13 T N -1.734 112.884 114.554 0.107 0.000 2.864 13 T HA 0.476 4.825 4.350 -0.002 0.000 0.289 13 T C 0.278 175.034 174.700 0.092 0.000 1.082 13 T CA -0.251 61.889 62.100 0.067 0.000 1.009 13 T CB 1.815 70.707 68.868 0.041 0.000 1.234 13 T HN 0.572 nan 8.240 nan 0.000 0.526 14 D N 0.545 120.962 120.400 0.028 0.000 2.123 14 D HA -0.044 4.595 4.640 -0.002 0.000 0.196 14 D C 2.310 178.650 176.300 0.068 0.000 0.992 14 D CA 1.832 55.840 54.000 0.012 0.000 0.833 14 D CB -0.647 40.145 40.800 -0.014 0.000 0.954 14 D HN 0.726 nan 8.370 nan 0.000 0.455 15 A N 0.595 123.448 122.820 0.054 0.000 1.930 15 A HA -0.138 4.182 4.320 -0.002 0.000 0.217 15 A C 2.230 179.854 177.584 0.067 0.000 1.175 15 A CA 2.129 54.197 52.037 0.052 0.000 0.627 15 A CB -0.426 18.593 19.000 0.032 0.000 0.815 15 A HN 0.304 nan 8.150 nan 0.000 0.443 16 S N -2.207 113.542 115.700 0.081 0.000 2.548 16 S HA 0.066 4.536 4.470 -0.002 0.000 0.215 16 S C 1.543 176.188 174.600 0.076 0.000 0.976 16 S CA 0.397 58.635 58.200 0.063 0.000 0.908 16 S CB -0.601 62.622 63.200 0.039 0.000 0.781 16 S HN 0.320 nan 8.310 nan 0.000 0.519 17 F N 2.793 122.722 119.950 -0.034 0.000 2.126 17 F HA 0.042 4.568 4.527 -0.001 0.000 0.299 17 F C 2.585 178.340 175.800 -0.074 0.000 1.096 17 F CA 0.938 58.902 58.000 -0.061 0.000 1.255 17 F CB -0.795 38.190 39.000 -0.024 0.000 0.997 17 F HN 0.362 nan 8.300 nan 0.000 0.479 18 A N -1.058 121.802 122.820 0.067 0.000 1.877 18 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 18 A C 2.226 179.765 177.584 -0.074 0.000 1.186 18 A CA 2.296 54.331 52.037 -0.002 0.000 0.620 18 A CB -1.290 17.735 19.000 0.043 0.000 0.822 18 A HN 0.380 nan 8.150 nan 0.000 0.443 19 T N 0.142 114.661 114.554 -0.058 0.000 2.770 19 T HA -0.088 4.261 4.350 -0.002 0.000 0.263 19 T C 1.487 176.119 174.700 -0.113 0.000 1.039 19 T CA 1.467 63.526 62.100 -0.068 0.000 1.142 19 T CB -0.389 68.456 68.868 -0.039 0.000 0.868 19 T HN 0.453 nan 8.240 nan 0.000 0.435 20 D N 0.472 120.785 120.400 -0.146 0.000 2.144 20 D HA -0.011 4.628 4.640 -0.002 0.000 0.200 20 D C 2.085 178.219 176.300 -0.276 0.000 0.978 20 D CA 0.764 54.656 54.000 -0.179 0.000 0.833 20 D CB -0.124 40.588 40.800 -0.148 0.000 0.961 20 D HN 0.275 nan 8.370 nan 0.000 0.470 21 V N -0.044 119.590 119.914 -0.466 0.000 2.870 21 V HA 0.048 4.167 4.120 -0.002 0.000 0.232 21 V C 2.454 178.255 176.094 -0.488 0.000 1.161 21 V CA 0.128 62.050 62.300 -0.630 0.000 1.204 21 V CB -0.412 30.577 31.823 -1.391 0.000 1.003 21 V HN 0.035 nan 8.190 nan 0.000 0.499 22 L N 1.295 122.226 121.223 -0.488 0.000 2.046 22 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 22 L C 2.315 179.112 176.870 -0.121 0.000 1.077 22 L CA 1.969 56.654 54.840 -0.260 0.000 0.747 22 L CB -0.694 41.288 42.059 -0.128 0.000 0.896 22 L HN 0.453 nan 8.230 nan 0.000 0.432 23 S N -1.514 114.119 115.700 -0.111 0.000 2.558 23 S HA 0.010 4.479 4.470 -0.002 0.000 0.217 23 S C 0.999 175.564 174.600 -0.059 0.000 0.975 23 S CA -0.093 58.070 58.200 -0.062 0.000 0.912 23 S CB -0.164 63.010 63.200 -0.044 0.000 0.776 23 S HN 0.388 nan 8.310 nan 0.000 0.526 24 S N 1.872 117.522 115.700 -0.084 0.000 2.560 24 S HA 0.151 4.620 4.470 -0.002 0.000 0.284 24 S C 0.974 175.552 174.600 -0.037 0.000 1.327 24 S CA -0.387 57.775 58.200 -0.064 0.000 1.055 24 S CB 0.579 63.730 63.200 -0.082 0.000 0.868 24 S HN 0.320 nan 8.310 nan 0.000 0.506 25 N N 3.056 121.741 118.700 -0.026 0.000 2.135 25 N HA -0.009 4.730 4.740 -0.002 0.000 0.186 25 N C 0.529 176.034 175.510 -0.009 0.000 1.027 25 N CA 1.072 54.114 53.050 -0.014 0.000 0.849 25 N CB -0.141 38.339 38.487 -0.012 0.000 1.002 25 N HN 0.718 nan 8.380 nan 0.000 0.425 26 K N 0.559 120.950 120.400 -0.014 0.000 2.295 26 K HA 0.150 4.469 4.320 -0.002 0.000 0.270 26 K C -2.495 174.101 176.600 -0.006 0.000 1.011 26 K CA -1.768 54.512 56.287 -0.010 0.000 0.953 26 K CB 0.627 33.117 32.500 -0.015 0.000 0.956 26 K HN -0.037 nan 8.250 nan 0.000 0.477 27 P HA 0.001 nan 4.420 nan 0.000 0.268 27 P C -1.254 176.055 177.300 0.015 0.000 1.204 27 P CA -0.239 62.871 63.100 0.017 0.000 0.768 27 P CB 0.771 32.479 31.700 0.014 0.000 0.842 28 V N 4.845 124.783 119.914 0.039 0.000 2.409 28 V HA 0.254 4.374 4.120 -0.002 0.000 0.291 28 V C -0.069 176.080 176.094 0.091 0.000 1.020 28 V CA -0.699 61.619 62.300 0.029 0.000 0.848 28 V CB 1.535 33.332 31.823 -0.043 0.000 0.990 28 V HN 0.349 nan 8.190 nan 0.000 0.430 29 L N 7.135 128.392 121.223 0.056 0.000 2.257 29 L HA 0.577 4.916 4.340 -0.002 0.000 0.290 29 L C -0.302 176.616 176.870 0.079 0.000 1.044 29 L CA 0.304 55.187 54.840 0.072 0.000 0.810 29 L CB 1.375 43.456 42.059 0.036 0.000 1.193 29 L HN 0.440 nan 8.230 nan 0.000 0.425 30 V N 4.499 124.502 119.914 0.148 0.000 2.427 30 V HA 0.320 4.439 4.120 -0.002 0.000 0.286 30 V C -0.516 175.607 176.094 0.047 0.000 1.034 30 V CA -0.629 61.714 62.300 0.071 0.000 0.893 30 V CB 1.578 33.473 31.823 0.119 0.000 0.982 30 V HN 0.778 nan 8.190 nan 0.000 0.452 31 D N 4.200 124.590 120.400 -0.017 0.000 2.373 31 D HA 0.325 4.964 4.640 -0.002 0.000 0.227 31 D C -0.785 175.568 176.300 0.089 0.000 1.091 31 D CA -0.296 53.756 54.000 0.087 0.000 0.840 31 D CB 0.524 41.370 40.800 0.077 0.000 1.060 31 D HN 0.262 nan 8.370 nan 0.000 0.502 32 F N 5.201 125.261 119.950 0.183 0.000 2.413 32 F HA 0.366 4.893 4.527 -0.000 0.000 0.359 32 F C 0.234 176.115 175.800 0.135 0.000 1.122 32 F CA -0.611 57.458 58.000 0.115 0.000 1.160 32 F CB 0.499 39.532 39.000 0.055 0.000 1.146 32 F HN 0.300 nan 8.300 nan 0.000 0.514 33 W N 2.375 123.693 121.300 0.029 0.000 3.032 33 W HA 0.901 5.560 4.660 -0.001 0.000 0.341 33 W C -1.859 174.549 176.519 -0.186 0.000 1.202 33 W CA -1.844 55.452 57.345 -0.080 0.000 1.132 33 W CB 1.314 30.723 29.460 -0.086 0.000 1.465 33 W HN 0.569 nan 8.180 nan 0.000 0.576 34 A N 0.707 123.371 122.820 -0.260 0.000 2.413 34 A HA 0.548 4.867 4.320 -0.002 0.000 0.307 34 A C 0.445 177.804 177.584 -0.376 0.000 1.087 34 A CA -0.331 51.264 52.037 -0.736 0.000 0.750 34 A CB 1.693 19.889 19.000 -1.340 0.000 1.296 34 A HN 0.616 nan 8.150 nan 0.000 0.423 35 T N 1.001 115.316 114.554 -0.398 0.000 2.881 35 T HA -0.106 4.244 4.350 -0.002 0.000 0.270 35 T C 1.250 176.000 174.700 0.083 0.000 1.068 35 T CA 2.245 64.392 62.100 0.077 0.000 1.131 35 T CB -0.281 68.650 68.868 0.106 0.000 0.871 35 T HN 0.821 nan 8.240 nan 0.000 0.479 36 W N -1.277 120.101 121.300 0.130 0.000 2.777 36 W HA 0.372 5.031 4.660 -0.002 0.000 0.260 36 W C 1.010 177.583 176.519 0.091 0.000 1.194 36 W CA -0.573 56.828 57.345 0.094 0.000 1.447 36 W CB -0.773 28.721 29.460 0.057 0.000 1.009 36 W HN -0.039 nan 8.180 nan 0.000 0.613 37 C N 4.502 123.914 119.300 0.187 0.000 2.645 37 C HA 0.429 4.889 4.460 -0.002 0.000 0.451 37 C C 2.153 177.214 174.990 0.117 0.000 1.018 37 C CA 0.730 59.955 59.018 0.344 0.000 1.180 37 C CB -1.744 26.113 27.740 0.196 0.000 1.563 37 C HN 0.438 nan 8.230 nan 0.000 0.551 38 G N 3.854 112.750 108.800 0.160 0.000 2.776 38 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.209 38 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.209 38 G C -0.736 174.207 174.900 0.071 0.000 1.145 38 G CA 0.218 45.377 45.100 0.098 0.000 0.791 38 G HN 0.530 nan 8.290 nan 0.000 0.530 39 P HA -0.000 nan 4.420 nan 0.000 0.234 39 P C 1.590 178.921 177.300 0.051 0.000 1.167 39 P CA 1.186 64.325 63.100 0.064 0.000 0.763 39 P CB 0.387 32.135 31.700 0.080 0.000 0.835 40 S N -1.073 114.660 115.700 0.054 0.000 2.574 40 S HA 0.179 4.648 4.470 -0.002 0.000 0.242 40 S C 0.884 175.511 174.600 0.045 0.000 0.982 40 S CA -0.386 57.845 58.200 0.052 0.000 0.977 40 S CB -0.477 62.748 63.200 0.041 0.000 0.814 40 S HN 0.090 nan 8.310 nan 0.000 0.464 41 K N -0.124 120.273 120.400 -0.005 0.000 2.554 41 K HA 0.297 4.616 4.320 -0.002 0.000 0.211 41 K C 0.652 177.200 176.600 -0.086 0.000 1.226 41 K CA -0.405 55.824 56.287 -0.097 0.000 1.025 41 K CB -0.077 32.351 32.500 -0.120 0.000 1.021 41 K HN 0.238 nan 8.250 nan 0.000 0.600 42 M N 1.588 121.166 119.600 -0.037 0.000 2.229 42 M HA -0.074 4.405 4.480 -0.002 0.000 0.264 42 M C 2.184 178.459 176.300 -0.041 0.000 1.063 42 M CA 1.351 56.632 55.300 -0.031 0.000 1.114 42 M CB -0.955 31.641 32.600 -0.007 0.000 1.387 42 M HN 0.015 nan 8.290 nan 0.000 0.420 43 V N -1.121 118.769 119.914 -0.040 0.000 2.759 43 V HA -0.103 4.016 4.120 -0.002 0.000 0.256 43 V C 2.630 178.686 176.094 -0.063 0.000 1.080 43 V CA 1.291 63.569 62.300 -0.038 0.000 1.101 43 V CB -2.234 29.577 31.823 -0.020 0.000 0.698 43 V HN 0.372 nan 8.190 nan 0.000 0.477 44 A N 1.079 123.836 122.820 -0.106 0.000 1.908 44 A HA -0.101 4.219 4.320 -0.002 0.000 0.218 44 A C 0.794 178.319 177.584 -0.098 0.000 1.181 44 A CA 2.207 54.161 52.037 -0.138 0.000 0.627 44 A CB -1.840 17.035 19.000 -0.208 0.000 0.818 44 A HN 0.586 nan 8.150 nan 0.000 0.445 45 P HA -0.073 nan 4.420 nan 0.000 0.217 45 P C 1.621 178.895 177.300 -0.044 0.000 1.150 45 P CA 1.100 64.166 63.100 -0.058 0.000 0.832 45 P CB -0.099 31.573 31.700 -0.048 0.000 0.787 46 V N -0.440 119.452 119.914 -0.037 0.000 2.427 46 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 46 V C 2.430 178.508 176.094 -0.028 0.000 1.051 46 V CA 1.491 63.775 62.300 -0.027 0.000 1.048 46 V CB -1.155 30.657 31.823 -0.020 0.000 0.666 46 V HN 0.090 nan 8.190 nan 0.000 0.456 47 L N -0.245 120.957 121.223 -0.035 0.000 2.083 47 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 47 L C 2.598 179.446 176.870 -0.035 0.000 1.083 47 L CA 1.781 56.601 54.840 -0.033 0.000 0.752 47 L CB -0.483 41.552 42.059 -0.040 0.000 0.899 47 L HN 0.389 nan 8.230 nan 0.000 0.433 48 E N 0.531 120.705 120.200 -0.044 0.000 2.110 48 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 48 E C 1.975 178.556 176.600 -0.031 0.000 0.988 48 E CA 1.231 57.606 56.400 -0.042 0.000 0.804 48 E CB 0.126 29.796 29.700 -0.050 0.000 0.745 48 E HN 0.444 nan 8.360 nan 0.000 0.458 49 E N -0.009 120.175 120.200 -0.028 0.000 2.072 49 E HA -0.170 4.180 4.350 -0.002 0.000 0.191 49 E C 2.243 178.832 176.600 -0.018 0.000 0.985 49 E CA 1.153 57.540 56.400 -0.022 0.000 0.801 49 E CB -0.176 29.512 29.700 -0.019 0.000 0.750 49 E HN 0.356 nan 8.360 nan 0.000 0.452 50 I N 1.373 121.932 120.570 -0.018 0.000 2.226 50 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 50 I C 2.550 178.658 176.117 -0.015 0.000 1.100 50 I CA 0.960 62.252 61.300 -0.014 0.000 1.374 50 I CB -0.214 37.778 38.000 -0.012 0.000 1.057 50 I HN 0.084 nan 8.210 nan 0.000 0.413 51 A N -0.076 122.733 122.820 -0.019 0.000 1.902 51 A HA -0.192 4.128 4.320 -0.002 0.000 0.217 51 A C 2.367 179.940 177.584 -0.018 0.000 1.181 51 A CA 2.374 54.399 52.037 -0.019 0.000 0.623 51 A CB -0.993 17.992 19.000 -0.024 0.000 0.818 51 A HN 0.362 nan 8.150 nan 0.000 0.443 52 T N -0.061 114.482 114.554 -0.019 0.000 2.737 52 T HA -0.104 4.245 4.350 -0.002 0.000 0.265 52 T C 1.787 176.479 174.700 -0.014 0.000 1.038 52 T CA 1.614 63.704 62.100 -0.017 0.000 1.144 52 T CB -0.242 68.615 68.868 -0.018 0.000 0.866 52 T HN 0.648 nan 8.240 nan 0.000 0.434 53 E N 0.717 120.909 120.200 -0.014 0.000 2.106 53 E HA -0.058 4.291 4.350 -0.002 0.000 0.192 53 E C 1.076 177.669 176.600 -0.010 0.000 0.984 53 E CA 0.664 57.057 56.400 -0.011 0.000 0.806 53 E CB 0.148 29.841 29.700 -0.011 0.000 0.750 53 E HN 0.207 nan 8.360 nan 0.000 0.458 54 R N -0.131 120.362 120.500 -0.010 0.000 2.865 54 R HA 0.371 4.710 4.340 -0.002 0.000 0.370 54 R C 0.771 177.066 176.300 -0.010 0.000 1.168 54 R CA 0.050 56.145 56.100 -0.009 0.000 1.058 54 R CB 0.026 30.321 30.300 -0.008 0.000 1.419 54 R HN 0.019 nan 8.270 nan 0.000 0.580 55 A N 1.128 123.941 122.820 -0.011 0.000 1.940 55 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 55 A C 2.233 179.810 177.584 -0.011 0.000 1.176 55 A CA 2.392 54.422 52.037 -0.012 0.000 0.631 55 A CB -0.521 18.471 19.000 -0.013 0.000 0.814 55 A HN 0.496 nan 8.150 nan 0.000 0.446 56 T N -2.247 112.301 114.554 -0.010 0.000 2.821 56 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 56 T C 1.391 176.086 174.700 -0.008 0.000 1.046 56 T CA 1.598 63.693 62.100 -0.009 0.000 1.139 56 T CB -0.469 68.394 68.868 -0.008 0.000 0.871 56 T HN 0.404 nan 8.240 nan 0.000 0.454 57 D N 1.765 122.160 120.400 -0.007 0.000 2.117 57 D HA 0.160 4.799 4.640 -0.002 0.000 0.198 57 D C 1.027 177.323 176.300 -0.006 0.000 0.982 57 D CA 1.179 55.175 54.000 -0.006 0.000 0.828 57 D CB -0.021 40.776 40.800 -0.005 0.000 0.967 57 D HN 0.664 nan 8.370 nan 0.000 0.464 58 L N -3.679 117.539 121.223 -0.007 0.000 2.671 58 L HA 0.554 4.893 4.340 -0.002 0.000 0.259 58 L C -1.072 175.791 176.870 -0.012 0.000 1.021 58 L CA -0.883 53.952 54.840 -0.007 0.000 0.871 58 L CB 2.341 44.398 42.059 -0.002 0.000 1.472 58 L HN -0.423 nan 8.230 nan 0.000 0.410 59 T N 1.187 115.732 114.554 -0.014 0.000 2.829 59 T HA 0.642 4.991 4.350 -0.002 0.000 0.282 59 T C -0.444 174.245 174.700 -0.018 0.000 0.990 59 T CA -0.407 61.680 62.100 -0.022 0.000 1.028 59 T CB 1.780 70.627 68.868 -0.036 0.000 0.951 59 T HN 0.448 nan 8.240 nan 0.000 0.460 60 V N 2.587 122.488 119.914 -0.021 0.000 2.417 60 V HA 0.785 4.904 4.120 -0.002 0.000 0.291 60 V C 0.138 176.217 176.094 -0.025 0.000 1.024 60 V CA -0.781 61.509 62.300 -0.017 0.000 0.861 60 V CB 1.139 32.951 31.823 -0.018 0.000 0.985 60 V HN 1.087 nan 8.190 nan 0.000 0.436 61 A N 4.831 127.637 122.820 -0.023 0.000 2.380 61 A HA 0.914 5.233 4.320 -0.002 0.000 0.315 61 A C -0.654 176.924 177.584 -0.009 0.000 1.101 61 A CA -0.886 51.135 52.037 -0.027 0.000 0.771 61 A CB 1.681 20.646 19.000 -0.059 0.000 1.287 61 A HN 0.740 nan 8.150 nan 0.000 0.436 62 K N 0.995 121.410 120.400 0.025 0.000 2.376 62 K HA 0.540 4.859 4.320 -0.002 0.000 0.257 62 K C -1.652 175.043 176.600 0.159 0.000 0.939 62 K CA -0.392 55.967 56.287 0.120 0.000 0.809 62 K CB 1.802 34.381 32.500 0.131 0.000 1.121 62 K HN 0.477 nan 8.250 nan 0.000 0.425 63 L N 3.652 124.925 121.223 0.083 0.000 2.372 63 L HA 0.378 4.717 4.340 -0.002 0.000 0.274 63 L C -1.222 175.422 176.870 -0.376 0.000 0.988 63 L CA -0.452 54.327 54.840 -0.103 0.000 0.833 63 L CB 1.570 43.458 42.059 -0.285 0.000 1.236 63 L HN 0.685 nan 8.230 nan 0.000 0.410 64 D N 3.592 123.677 120.400 -0.526 0.000 2.338 64 D HA 0.072 4.711 4.640 -0.002 0.000 0.255 64 D C 1.342 177.335 176.300 -0.511 0.000 1.237 64 D CA -0.145 53.249 54.000 -1.009 0.000 0.883 64 D CB 1.298 41.590 40.800 -0.848 0.000 1.087 64 D HN 0.464 nan 8.370 nan 0.000 0.485 65 V N 1.713 121.356 119.914 -0.451 0.000 2.759 65 V HA -0.109 4.010 4.120 -0.002 0.000 0.256 65 V C 1.351 177.357 176.094 -0.148 0.000 1.080 65 V CA 1.267 63.455 62.300 -0.187 0.000 1.101 65 V CB -0.177 31.600 31.823 -0.078 0.000 0.698 65 V HN 0.319 nan 8.190 nan 0.000 0.477 66 D N 1.730 122.005 120.400 -0.208 0.000 2.117 66 D HA -0.108 4.531 4.640 -0.002 0.000 0.198 66 D C 2.431 178.686 176.300 -0.075 0.000 0.982 66 D CA 2.413 56.359 54.000 -0.089 0.000 0.828 66 D CB -0.273 40.490 40.800 -0.061 0.000 0.967 66 D HN 0.764 nan 8.370 nan 0.000 0.464 67 T N -2.340 112.140 114.554 -0.123 0.000 3.081 67 T HA 0.059 4.408 4.350 -0.002 0.000 0.255 67 T C 0.713 175.373 174.700 -0.067 0.000 1.113 67 T CA 0.048 62.101 62.100 -0.079 0.000 1.082 67 T CB 0.155 68.980 68.868 -0.071 0.000 0.939 67 T HN -0.080 nan 8.240 nan 0.000 0.506 68 N N 2.016 120.664 118.700 -0.086 0.000 2.703 68 N HA 0.208 4.947 4.740 -0.002 0.000 0.283 68 N C -2.393 173.086 175.510 -0.051 0.000 1.851 68 N CA -1.052 51.959 53.050 -0.064 0.000 0.826 68 N CB 1.896 40.341 38.487 -0.071 0.000 1.239 68 N HN 0.298 nan 8.380 nan 0.000 0.495 69 P HA -0.082 nan 4.420 nan 0.000 0.221 69 P C 1.082 178.363 177.300 -0.030 0.000 1.150 69 P CA 1.078 64.162 63.100 -0.025 0.000 0.800 69 P CB 0.694 32.384 31.700 -0.016 0.000 0.787 70 E N -0.065 120.111 120.200 -0.040 0.000 2.051 70 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 70 E C 2.057 178.612 176.600 -0.074 0.000 0.991 70 E CA 1.465 57.833 56.400 -0.054 0.000 0.799 70 E CB -1.291 28.377 29.700 -0.053 0.000 0.748 70 E HN 0.250 nan 8.360 nan 0.000 0.449 71 T N 1.304 115.810 114.554 -0.079 0.000 2.821 71 T HA -0.074 4.275 4.350 -0.002 0.000 0.267 71 T C 1.931 176.657 174.700 0.043 0.000 1.046 71 T CA 1.352 63.397 62.100 -0.091 0.000 1.139 71 T CB -0.181 68.505 68.868 -0.303 0.000 0.871 71 T HN 0.265 nan 8.240 nan 0.000 0.454 72 A N 1.678 124.531 122.820 0.056 0.000 1.902 72 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 72 A C 2.321 179.863 177.584 -0.070 0.000 1.181 72 A CA 1.484 53.520 52.037 -0.003 0.000 0.623 72 A CB -0.534 18.484 19.000 0.031 0.000 0.818 72 A HN 0.353 nan 8.150 nan 0.000 0.443 73 R N -0.430 120.036 120.500 -0.057 0.000 2.075 73 R HA -0.137 4.202 4.340 -0.002 0.000 0.232 73 R C 1.723 177.962 176.300 -0.102 0.000 1.126 73 R CA 1.558 57.617 56.100 -0.068 0.000 0.963 73 R CB -0.316 29.950 30.300 -0.057 0.000 0.858 73 R HN 0.504 nan 8.270 nan 0.000 0.435 74 N N 0.155 118.760 118.700 -0.158 0.000 2.120 74 N HA -0.157 4.582 4.740 -0.002 0.000 0.188 74 N C 0.977 176.250 175.510 -0.394 0.000 1.024 74 N CA 1.289 54.156 53.050 -0.306 0.000 0.852 74 N CB -0.239 37.980 38.487 -0.447 0.000 1.003 74 N HN 0.171 nan 8.380 nan 0.000 0.424 75 F N 0.934 120.856 119.950 -0.046 0.000 2.692 75 F HA 0.217 4.743 4.527 -0.001 0.000 0.303 75 F C 0.231 175.964 175.800 -0.112 0.000 1.114 75 F CA -0.235 57.744 58.000 -0.036 0.000 1.361 75 F CB -0.524 38.502 39.000 0.042 0.000 1.063 75 F HN -0.113 nan 8.300 nan 0.000 0.550 76 Q N -0.059 119.733 119.800 -0.013 0.000 2.453 76 Q HA -0.166 4.173 4.340 -0.002 0.000 0.330 76 Q C -0.618 175.333 176.000 -0.082 0.000 1.417 76 Q CA -0.053 55.724 55.803 -0.044 0.000 0.902 76 Q CB -1.800 26.924 28.738 -0.023 0.000 1.154 76 Q HN 0.131 nan 8.270 nan 0.000 0.395 77 V N 1.291 121.113 119.914 -0.154 0.000 2.427 77 V HA 0.118 4.237 4.120 -0.002 0.000 0.268 77 V C 1.177 177.216 176.094 -0.092 0.000 1.046 77 V CA 0.625 62.803 62.300 -0.202 0.000 0.970 77 V CB 1.248 32.822 31.823 -0.416 0.000 1.001 77 V HN 0.469 nan 8.190 nan 0.000 0.476 78 V N 1.495 121.377 119.914 -0.053 0.000 3.477 78 V HA 0.478 4.598 4.120 -0.002 0.000 0.297 78 V C 0.510 176.611 176.094 0.011 0.000 1.433 78 V CA 0.152 62.443 62.300 -0.015 0.000 1.052 78 V CB 0.422 32.238 31.823 -0.012 0.000 0.895 78 V HN 0.624 nan 8.190 nan 0.000 0.438 79 S N 0.980 116.686 115.700 0.011 0.000 2.564 79 S HA 0.832 5.301 4.470 -0.002 0.000 0.274 79 S C -1.182 173.445 174.600 0.045 0.000 1.124 79 S CA -0.423 57.801 58.200 0.040 0.000 0.869 79 S CB 2.374 65.596 63.200 0.036 0.000 1.105 79 S HN 0.184 nan 8.310 nan 0.000 0.472 80 I N 3.345 123.954 120.570 0.065 0.000 2.465 80 I HA 0.447 4.616 4.170 -0.002 0.000 0.291 80 I C -2.466 173.691 176.117 0.067 0.000 1.014 80 I CA -2.572 58.762 61.300 0.057 0.000 1.093 80 I CB 1.278 39.269 38.000 -0.016 0.000 1.267 80 I HN 0.346 nan 8.210 nan 0.000 0.431 81 P HA 0.398 nan 4.420 nan 0.000 0.282 81 P C -0.585 176.777 177.300 0.103 0.000 1.249 81 P CA -0.237 62.927 63.100 0.106 0.000 0.806 81 P CB 0.971 32.732 31.700 0.101 0.000 0.984 82 T N 2.355 117.000 114.554 0.151 0.000 2.848 82 T HA 0.540 4.889 4.350 -0.002 0.000 0.285 82 T C -0.471 174.368 174.700 0.231 0.000 0.995 82 T CA -0.455 61.724 62.100 0.132 0.000 0.970 82 T CB 0.475 69.367 68.868 0.039 0.000 0.976 82 T HN 0.168 nan 8.240 nan 0.000 0.441 83 L N 4.377 125.693 121.223 0.156 0.000 2.313 83 L HA 0.670 5.009 4.340 -0.002 0.000 0.283 83 L C -0.639 176.304 176.870 0.122 0.000 1.013 83 L CA -0.884 54.059 54.840 0.171 0.000 0.816 83 L CB 1.389 43.506 42.059 0.097 0.000 1.236 83 L HN 0.491 nan 8.230 nan 0.000 0.419 84 I N 3.945 124.620 120.570 0.175 0.000 2.436 84 I HA 0.317 4.486 4.170 -0.002 0.000 0.289 84 I C -0.685 175.394 176.117 -0.064 0.000 1.010 84 I CA -0.703 60.591 61.300 -0.010 0.000 1.098 84 I CB 2.424 40.349 38.000 -0.125 0.000 1.266 84 I HN 0.391 nan 8.210 nan 0.000 0.434 85 L N 6.913 128.045 121.223 -0.152 0.000 2.265 85 L HA 0.473 4.812 4.340 -0.002 0.000 0.288 85 L C -1.191 175.539 176.870 -0.233 0.000 1.058 85 L CA 0.381 55.160 54.840 -0.101 0.000 0.809 85 L CB 0.289 42.316 42.059 -0.053 0.000 1.179 85 L HN 0.278 nan 8.230 nan 0.000 0.429 86 F N 5.080 125.007 119.950 -0.037 0.000 2.415 86 F HA 0.503 5.029 4.527 -0.002 0.000 0.348 86 F C 0.355 176.130 175.800 -0.042 0.000 1.119 86 F CA -0.386 57.581 58.000 -0.054 0.000 1.069 86 F CB 1.188 40.127 39.000 -0.101 0.000 1.124 86 F HN 0.317 nan 8.300 nan 0.000 0.472 87 K N 3.126 123.603 120.400 0.129 0.000 2.545 87 K HA 0.177 4.496 4.320 -0.002 0.000 0.252 87 K C -1.047 175.601 176.600 0.080 0.000 0.948 87 K CA -0.537 55.794 56.287 0.074 0.000 0.827 87 K CB 1.365 33.884 32.500 0.033 0.000 1.128 87 K HN 0.632 nan 8.250 nan 0.000 0.429 88 D N 2.469 122.906 120.400 0.061 0.000 2.751 88 D HA -0.201 4.438 4.640 -0.002 0.000 0.233 88 D C 0.714 177.061 176.300 0.079 0.000 1.149 88 D CA 1.750 55.782 54.000 0.053 0.000 0.682 88 D CB -1.181 39.645 40.800 0.043 0.000 1.068 88 D HN 1.098 nan 8.370 nan 0.000 0.429 89 G N -0.888 107.975 108.800 0.106 0.000 2.179 89 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.260 89 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.260 89 G C 0.171 175.237 174.900 0.277 0.000 0.977 89 G CA 0.584 45.770 45.100 0.143 0.000 0.641 89 G HN 0.512 nan 8.290 nan 0.000 0.533 90 Q N 0.599 120.556 119.800 0.260 0.000 2.266 90 Q HA 0.475 4.814 4.340 -0.002 0.000 0.261 90 Q C -2.634 173.443 176.000 0.130 0.000 0.985 90 Q CA -2.030 53.910 55.803 0.227 0.000 0.873 90 Q CB 2.710 31.520 28.738 0.120 0.000 1.306 90 Q HN 0.172 nan 8.270 nan 0.000 0.447 91 P HA 0.022 nan 4.420 nan 0.000 0.288 91 P C 0.318 177.477 177.300 -0.236 0.000 1.363 91 P CA -0.014 62.781 63.100 -0.509 0.000 0.837 91 P CB 0.784 32.201 31.700 -0.470 0.000 0.981 92 V N 0.940 120.728 119.914 -0.210 0.000 3.565 92 V HA 0.327 4.446 4.120 -0.002 0.000 0.260 92 V C 0.582 176.619 176.094 -0.095 0.000 1.231 92 V CA 0.741 62.979 62.300 -0.104 0.000 1.100 92 V CB -0.713 31.076 31.823 -0.057 0.000 0.807 92 V HN 0.281 nan 8.190 nan 0.000 0.454 93 K N 0.742 121.064 120.400 -0.131 0.000 2.525 93 K HA 0.637 4.956 4.320 -0.002 0.000 0.254 93 K C -1.081 175.457 176.600 -0.102 0.000 0.934 93 K CA -0.532 55.701 56.287 -0.089 0.000 0.802 93 K CB 2.097 34.561 32.500 -0.060 0.000 1.295 93 K HN 0.322 nan 8.250 nan 0.000 0.433 94 R N 4.081 124.541 120.500 -0.067 0.000 2.513 94 R HA 0.534 4.873 4.340 -0.002 0.000 0.301 94 R C -0.758 175.530 176.300 -0.021 0.000 0.968 94 R CA -0.750 55.319 56.100 -0.051 0.000 0.872 94 R CB 1.411 31.679 30.300 -0.054 0.000 1.177 94 R HN 0.477 nan 8.270 nan 0.000 0.444 95 I N 2.869 123.439 120.570 -0.000 0.000 2.418 95 I HA 0.299 4.468 4.170 -0.002 0.000 0.287 95 I C -0.604 175.526 176.117 0.022 0.000 1.008 95 I CA -0.967 60.339 61.300 0.010 0.000 1.104 95 I CB 2.154 40.162 38.000 0.013 0.000 1.264 95 I HN 0.216 nan 8.210 nan 0.000 0.438 96 V N 5.673 125.597 119.914 0.017 0.000 2.459 96 V HA 0.852 4.972 4.120 -0.002 0.000 0.295 96 V C 0.225 176.334 176.094 0.025 0.000 1.029 96 V CA -0.080 62.234 62.300 0.023 0.000 0.874 96 V CB 1.479 33.311 31.823 0.015 0.000 0.985 96 V HN 1.007 nan 8.190 nan 0.000 0.438 97 G N 4.488 113.308 108.800 0.033 0.000 3.190 97 G HA2 0.288 4.248 3.960 -0.002 0.000 0.686 97 G HA3 0.288 4.248 3.960 -0.002 0.000 0.686 97 G C -0.163 174.755 174.900 0.029 0.000 1.033 97 G CA -0.409 44.710 45.100 0.031 0.000 0.797 97 G HN 1.592 nan 8.290 nan 0.000 0.567 98 A N 1.725 124.563 122.820 0.030 0.000 2.498 98 A HA 0.675 4.994 4.320 -0.002 0.000 0.239 98 A C 0.628 178.222 177.584 0.017 0.000 1.068 98 A CA 1.267 53.318 52.037 0.024 0.000 0.766 98 A CB 0.715 19.728 19.000 0.021 0.000 1.003 98 A HN 1.229 nan 8.150 nan 0.000 0.497 99 K N 0.424 120.831 120.400 0.013 0.000 2.443 99 K HA 0.594 4.913 4.320 -0.002 0.000 0.251 99 K C 0.295 176.897 176.600 0.004 0.000 0.972 99 K CA 0.139 56.431 56.287 0.009 0.000 0.833 99 K CB 1.894 34.399 32.500 0.009 0.000 1.317 99 K HN 0.909 nan 8.250 nan 0.000 0.441 100 G N 1.259 110.061 108.800 0.003 0.000 2.527 100 G HA2 0.057 4.017 3.960 -0.002 0.000 0.248 100 G HA3 0.057 4.017 3.960 -0.002 0.000 0.248 100 G C 0.347 175.247 174.900 -0.001 0.000 1.231 100 G CA -0.156 44.944 45.100 -0.000 0.000 0.838 100 G HN 0.751 nan 8.290 nan 0.000 0.570 101 K N 0.909 121.307 120.400 -0.003 0.000 2.063 101 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 101 K C 2.632 179.229 176.600 -0.003 0.000 1.048 101 K CA 1.709 57.994 56.287 -0.004 0.000 0.928 101 K CB -0.223 32.272 32.500 -0.007 0.000 0.713 101 K HN 0.482 nan 8.250 nan 0.000 0.442 102 A N 0.873 123.691 122.820 -0.003 0.000 1.902 102 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 102 A C 2.322 179.905 177.584 -0.002 0.000 1.181 102 A CA 1.825 53.860 52.037 -0.002 0.000 0.623 102 A CB -0.823 18.175 19.000 -0.002 0.000 0.818 102 A HN 0.483 nan 8.150 nan 0.000 0.443 103 A N -0.588 122.232 122.820 -0.001 0.000 1.930 103 A HA 0.010 4.329 4.320 -0.002 0.000 0.217 103 A C 2.102 179.686 177.584 0.000 0.000 1.175 103 A CA 1.683 53.721 52.037 0.000 0.000 0.627 103 A CB -0.556 18.444 19.000 0.001 0.000 0.815 103 A HN 0.680 nan 8.150 nan 0.000 0.443 104 L N -0.184 121.039 121.223 0.001 0.000 2.046 104 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 104 L C 2.185 179.055 176.870 -0.000 0.000 1.077 104 L CA 1.647 56.488 54.840 0.001 0.000 0.747 104 L CB -0.677 41.384 42.059 0.002 0.000 0.896 104 L HN 0.387 nan 8.230 nan 0.000 0.432 105 L N -0.783 120.439 121.223 -0.002 0.000 2.141 105 L HA -0.176 4.163 4.340 -0.002 0.000 0.209 105 L C 2.758 179.626 176.870 -0.003 0.000 1.094 105 L CA 1.331 56.170 54.840 -0.003 0.000 0.763 105 L CB -0.449 41.608 42.059 -0.003 0.000 0.908 105 L HN 0.307 nan 8.230 nan 0.000 0.437 106 R N 0.206 120.705 120.500 -0.002 0.000 2.075 106 R HA -0.154 4.185 4.340 -0.002 0.000 0.232 106 R C 2.189 178.487 176.300 -0.003 0.000 1.126 106 R CA 1.297 57.396 56.100 -0.002 0.000 0.963 106 R CB -0.005 30.294 30.300 -0.002 0.000 0.858 106 R HN 0.326 nan 8.270 nan 0.000 0.435 107 E N 0.369 120.567 120.200 -0.003 0.000 2.072 107 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 107 E C 2.039 178.635 176.600 -0.006 0.000 0.985 107 E CA 1.116 57.514 56.400 -0.004 0.000 0.801 107 E CB -0.029 29.670 29.700 -0.003 0.000 0.750 107 E HN 0.422 nan 8.360 nan 0.000 0.452 108 L N 1.240 122.460 121.223 -0.005 0.000 2.201 108 L HA -0.123 4.216 4.340 -0.002 0.000 0.212 108 L C 2.647 179.514 176.870 -0.006 0.000 1.105 108 L CA 1.110 55.946 54.840 -0.006 0.000 0.775 108 L CB -0.448 41.609 42.059 -0.004 0.000 0.913 108 L HN 0.151 nan 8.230 nan 0.000 0.440 109 S N -1.578 114.119 115.700 -0.005 0.000 2.474 109 S HA -0.166 4.303 4.470 -0.002 0.000 0.235 109 S C 1.427 176.024 174.600 -0.005 0.000 0.997 109 S CA 0.928 59.126 58.200 -0.004 0.000 0.949 109 S CB -0.276 62.922 63.200 -0.003 0.000 0.766 109 S HN 0.335 nan 8.310 nan 0.000 0.517 110 D N 1.218 121.614 120.400 -0.006 0.000 2.144 110 D HA -0.004 4.635 4.640 -0.002 0.000 0.199 110 D C 1.774 178.070 176.300 -0.007 0.000 0.984 110 D CA 0.896 54.892 54.000 -0.006 0.000 0.834 110 D CB -0.086 40.709 40.800 -0.008 0.000 0.955 110 D HN 0.385 nan 8.370 nan 0.000 0.465 111 V N -0.551 119.358 119.914 -0.008 0.000 3.379 111 V HA 0.063 4.182 4.120 -0.002 0.000 0.249 111 V C 0.369 176.460 176.094 -0.005 0.000 1.184 111 V CA 0.298 62.593 62.300 -0.008 0.000 1.106 111 V CB 1.410 33.224 31.823 -0.014 0.000 0.826 111 V HN -0.123 nan 8.190 nan 0.000 0.465 112 V N 1.659 121.570 119.914 -0.005 0.000 2.320 112 V HA 0.298 4.417 4.120 -0.002 0.000 0.268 112 V C -1.897 174.195 176.094 -0.003 0.000 1.021 112 V CA -0.982 61.316 62.300 -0.003 0.000 0.813 112 V CB 0.928 32.750 31.823 -0.002 0.000 1.054 112 V HN 0.278 nan 8.190 nan 0.000 0.444 113 P HA -0.093 nan 4.420 nan 0.000 0.219 113 P C 1.419 178.718 177.300 -0.003 0.000 1.146 113 P CA 1.181 64.279 63.100 -0.002 0.000 0.808 113 P CB 0.235 31.934 31.700 -0.002 0.000 0.779 114 N N -0.995 117.703 118.700 -0.003 0.000 2.272 114 N HA -0.103 4.636 4.740 -0.002 0.000 0.185 114 N C 1.454 176.962 175.510 -0.003 0.000 1.014 114 N CA 0.717 53.765 53.050 -0.003 0.000 0.870 114 N CB -0.659 37.826 38.487 -0.003 0.000 0.975 114 N HN 0.089 nan 8.380 nan 0.000 0.433 115 L N -0.999 120.222 121.223 -0.003 0.000 2.083 115 L HA -0.090 4.249 4.340 -0.002 0.000 0.209 115 L C 0.880 177.748 176.870 -0.003 0.000 1.083 115 L CA 0.679 55.517 54.840 -0.004 0.000 0.752 115 L CB -0.369 41.688 42.059 -0.004 0.000 0.899 115 L HN 0.312 nan 8.230 nan 0.000 0.433 116 N N 0.000 118.698 118.700 -0.003 0.000 1.763 116 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 116 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 116 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 116 N HN 0.000 nan 8.380 nan 0.000 0.667