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 2f8g_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.951 120.759 119.800 0.014 0.000 2.333 2 Q HA 0.659 4.999 4.340 -0.001 0.000 0.265 2 Q C -1.181 174.826 176.000 0.012 0.000 0.989 2 Q CA -0.640 55.168 55.803 0.009 0.000 0.842 2 Q CB 1.062 29.808 28.738 0.014 0.000 1.262 2 Q HN 0.404 nan 8.270 nan 0.000 0.451 3 I N 4.317 124.886 120.570 -0.000 0.000 2.355 3 I HA 0.249 4.419 4.170 -0.001 0.000 0.288 3 I C 0.525 176.630 176.117 -0.019 0.000 0.999 3 I CA -0.704 60.596 61.300 0.001 0.000 1.163 3 I CB 1.672 39.668 38.000 -0.006 0.000 1.316 3 I HN 0.711 nan 8.210 nan 0.000 0.454 4 T N 3.619 118.168 114.554 -0.009 0.000 2.754 4 T HA 0.424 4.773 4.350 -0.001 0.000 0.286 4 T C 0.476 175.105 174.700 -0.118 0.000 0.997 4 T CA -0.463 61.584 62.100 -0.088 0.000 0.982 4 T CB 1.252 70.092 68.868 -0.046 0.000 1.027 4 T HN 0.492 nan 8.240 nan 0.000 0.529 5 L N -0.329 120.719 121.223 -0.292 0.000 3.066 5 L HA 0.329 4.669 4.340 -0.001 0.000 0.265 5 L C 1.175 177.936 176.870 -0.181 0.000 1.232 5 L CA -0.579 54.135 54.840 -0.211 0.000 1.031 5 L CB -0.155 41.772 42.059 -0.220 0.000 1.379 5 L HN 0.778 nan 8.230 nan 0.000 0.563 6 W N 1.023 122.319 121.300 -0.008 0.000 2.374 6 W HA -0.075 4.584 4.660 -0.001 0.000 0.288 6 W C 1.212 177.726 176.519 -0.009 0.000 1.218 6 W CA 0.494 57.834 57.345 -0.008 0.000 1.245 6 W CB 0.152 29.608 29.460 -0.006 0.000 1.126 6 W HN -0.016 nan 8.180 nan 0.000 0.545 7 K N 0.058 120.576 120.400 0.195 0.000 2.352 7 K HA 0.403 4.722 4.320 -0.001 0.000 0.240 7 K C -0.217 176.416 176.600 0.055 0.000 1.017 7 K CA -1.181 55.172 56.287 0.110 0.000 0.851 7 K CB 1.454 34.014 32.500 0.100 0.000 1.261 7 K HN -0.293 nan 8.250 nan 0.000 0.451 8 R N 2.091 122.612 120.500 0.036 0.000 2.538 8 R HA 0.034 4.374 4.340 -0.001 0.000 0.282 8 R C -1.964 174.344 176.300 0.013 0.000 1.009 8 R CA -0.994 55.115 56.100 0.015 0.000 1.063 8 R CB -0.194 30.112 30.300 0.011 0.000 0.945 8 R HN 0.259 nan 8.270 nan 0.000 0.414 9 P HA 0.076 nan 4.420 nan 0.000 0.247 9 P C -0.722 176.578 177.300 0.000 0.000 1.756 9 P CA 0.157 63.257 63.100 -0.000 0.000 1.117 9 P CB 0.208 31.901 31.700 -0.013 0.000 1.869 10 L N 3.388 124.615 121.223 0.006 0.000 2.312 10 L HA 0.520 4.859 4.340 -0.001 0.000 0.281 10 L C 0.893 177.767 176.870 0.008 0.000 1.070 10 L CA -0.802 54.041 54.840 0.006 0.000 0.805 10 L CB 1.591 43.655 42.059 0.008 0.000 1.174 10 L HN 0.138 nan 8.230 nan 0.000 0.434 11 V N -0.811 119.106 119.914 0.006 0.000 3.160 11 V HA 0.591 4.711 4.120 -0.001 0.000 0.310 11 V C -0.157 175.943 176.094 0.010 0.000 1.181 11 V CA -0.677 61.629 62.300 0.010 0.000 1.047 11 V CB 1.922 33.751 31.823 0.011 0.000 1.068 11 V HN 0.635 nan 8.190 nan 0.000 0.441 12 T N 3.949 118.512 114.554 0.014 0.000 2.817 12 T HA 0.663 5.013 4.350 -0.001 0.000 0.293 12 T C 0.001 174.709 174.700 0.014 0.000 0.964 12 T CA 0.128 62.235 62.100 0.011 0.000 1.085 12 T CB 0.428 69.303 68.868 0.012 0.000 0.921 12 T HN 0.937 nan 8.240 nan 0.000 0.502 13 I N -0.092 120.483 120.570 0.008 0.000 2.797 13 I HA 0.799 4.968 4.170 -0.001 0.000 0.307 13 I C -0.607 175.511 176.117 0.002 0.000 1.033 13 I CA -1.318 59.986 61.300 0.007 0.000 1.071 13 I CB 2.096 40.098 38.000 0.003 0.000 1.255 13 I HN 0.344 nan 8.210 nan 0.000 0.445 14 K N 5.225 125.627 120.400 0.002 0.000 2.413 14 K HA 0.712 5.032 4.320 -0.001 0.000 0.257 14 K C -1.668 174.926 176.600 -0.010 0.000 0.946 14 K CA -0.639 55.645 56.287 -0.005 0.000 0.823 14 K CB 1.816 34.315 32.500 -0.003 0.000 1.109 14 K HN 0.810 nan 8.250 nan 0.000 0.427 15 I N 2.847 123.405 120.570 -0.020 0.000 2.644 15 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 15 I C 0.239 176.329 176.117 -0.045 0.000 1.180 15 I CA -0.023 61.257 61.300 -0.032 0.000 1.040 15 I CB 1.793 39.770 38.000 -0.038 0.000 1.255 15 I HN 0.854 nan 8.210 nan 0.000 0.422 16 G N 4.613 113.382 108.800 -0.051 0.000 2.283 16 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.280 16 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.280 16 G C 1.058 175.933 174.900 -0.041 0.000 1.029 16 G CA 0.632 45.697 45.100 -0.059 0.000 0.840 16 G HN 2.117 nan 8.290 nan 0.000 0.505 17 G N -2.154 106.629 108.800 -0.028 0.000 2.179 17 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 17 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 17 G C 0.224 175.112 174.900 -0.020 0.000 0.977 17 G CA 1.056 46.143 45.100 -0.021 0.000 0.641 17 G HN 1.183 nan 8.290 nan 0.000 0.533 18 Q N -0.314 119.472 119.800 -0.024 0.000 2.274 18 Q HA 0.694 5.034 4.340 -0.001 0.000 0.260 18 Q C -0.015 175.974 176.000 -0.017 0.000 0.974 18 Q CA -0.742 55.048 55.803 -0.022 0.000 0.876 18 Q CB 1.973 30.694 28.738 -0.028 0.000 1.297 18 Q HN 0.336 nan 8.270 nan 0.000 0.446 19 L N 2.547 123.762 121.223 -0.013 0.000 2.292 19 L HA 0.462 4.802 4.340 -0.001 0.000 0.284 19 L C -0.066 176.798 176.870 -0.010 0.000 1.065 19 L CA -0.078 54.757 54.840 -0.009 0.000 0.806 19 L CB 0.568 42.623 42.059 -0.006 0.000 1.175 19 L HN 0.426 nan 8.230 nan 0.000 0.431 20 K N 2.177 122.571 120.400 -0.009 0.000 2.509 20 K HA 0.464 4.784 4.320 -0.001 0.000 0.266 20 K C -1.261 175.336 176.600 -0.005 0.000 0.987 20 K CA -1.078 55.203 56.287 -0.009 0.000 0.868 20 K CB 2.416 34.907 32.500 -0.014 0.000 1.421 20 K HN 0.319 nan 8.250 nan 0.000 0.444 21 E N 0.804 121.001 120.200 -0.004 0.000 2.231 21 E HA 0.579 4.929 4.350 -0.001 0.000 0.277 21 E C -1.003 175.595 176.600 -0.004 0.000 0.999 21 E CA -0.439 55.960 56.400 -0.002 0.000 0.827 21 E CB 1.872 31.571 29.700 -0.001 0.000 1.101 21 E HN 0.670 nan 8.360 nan 0.000 0.393 22 A N 2.279 125.097 122.820 -0.002 0.000 2.572 22 A HA 0.537 4.857 4.320 -0.001 0.000 0.295 22 A C -1.496 176.085 177.584 -0.004 0.000 1.072 22 A CA -0.727 51.307 52.037 -0.004 0.000 0.691 22 A CB 1.197 20.194 19.000 -0.005 0.000 1.291 22 A HN 0.415 nan 8.150 nan 0.000 0.404 23 L N 1.662 122.881 121.223 -0.007 0.000 2.265 23 L HA 0.509 4.849 4.340 -0.001 0.000 0.288 23 L C -0.599 176.264 176.870 -0.011 0.000 1.058 23 L CA -0.216 54.619 54.840 -0.008 0.000 0.809 23 L CB 0.508 42.561 42.059 -0.010 0.000 1.179 23 L HN 0.573 nan 8.230 nan 0.000 0.429 24 L N 5.196 126.412 121.223 -0.013 0.000 2.456 24 L HA 0.226 4.565 4.340 -0.001 0.000 0.277 24 L C -0.343 176.515 176.870 -0.019 0.000 1.124 24 L CA 0.088 54.918 54.840 -0.017 0.000 0.880 24 L CB 0.085 42.131 42.059 -0.021 0.000 1.192 24 L HN 0.597 nan 8.230 nan 0.000 0.463 25 D N 2.036 122.425 120.400 -0.018 0.000 2.420 25 D HA 0.097 4.736 4.640 -0.001 0.000 0.255 25 D C 1.196 177.485 176.300 -0.019 0.000 1.185 25 D CA -0.384 53.604 54.000 -0.020 0.000 0.904 25 D CB 1.379 42.168 40.800 -0.019 0.000 1.102 25 D HN 0.570 nan 8.370 nan 0.000 0.534 26 T N -0.370 114.172 114.554 -0.020 0.000 3.007 26 T HA 0.001 4.350 4.350 -0.001 0.000 0.270 26 T C 1.708 176.398 174.700 -0.016 0.000 1.107 26 T CA 0.759 62.850 62.100 -0.016 0.000 1.118 26 T CB 0.045 68.905 68.868 -0.013 0.000 0.889 26 T HN 0.289 nan 8.240 nan 0.000 0.506 27 G N 0.633 109.421 108.800 -0.021 0.000 2.920 27 G HA2 0.485 4.445 3.960 -0.001 0.000 0.208 27 G HA3 0.485 4.445 3.960 -0.001 0.000 0.208 27 G C 0.444 175.330 174.900 -0.023 0.000 1.159 27 G CA 0.027 45.112 45.100 -0.023 0.000 0.784 27 G HN 0.820 nan 8.290 nan 0.000 0.535 28 A N 0.439 123.247 122.820 -0.020 0.000 2.260 28 A HA 0.528 4.848 4.320 -0.001 0.000 0.314 28 A C 0.710 178.288 177.584 -0.011 0.000 1.257 28 A CA -0.486 51.540 52.037 -0.019 0.000 0.871 28 A CB 0.853 19.842 19.000 -0.018 0.000 1.166 28 A HN 0.046 nan 8.150 nan 0.000 0.522 29 D N 0.940 121.335 120.400 -0.009 0.000 2.117 29 D HA -0.054 4.586 4.640 -0.001 0.000 0.197 29 D C -0.120 176.183 176.300 0.005 0.000 0.987 29 D CA 1.590 55.590 54.000 -0.000 0.000 0.829 29 D CB 0.206 41.008 40.800 0.004 0.000 0.961 29 D HN 0.622 nan 8.370 nan 0.000 0.460 30 D N -0.446 119.958 120.400 0.006 0.000 2.433 30 D HA 0.233 4.873 4.640 -0.001 0.000 0.236 30 D C -0.346 175.960 176.300 0.010 0.000 1.026 30 D CA -0.334 53.674 54.000 0.014 0.000 0.884 30 D CB 1.651 42.465 40.800 0.022 0.000 1.384 30 D HN -0.266 nan 8.370 nan 0.000 0.477 31 T N 0.668 115.232 114.554 0.017 0.000 2.780 31 T HA 0.417 4.767 4.350 -0.001 0.000 0.294 31 T C -0.010 174.700 174.700 0.018 0.000 0.949 31 T CA -0.372 61.736 62.100 0.013 0.000 1.074 31 T CB 0.684 69.562 68.868 0.016 0.000 0.910 31 T HN 0.061 nan 8.240 nan 0.000 0.501 32 V N 5.379 125.298 119.914 0.009 0.000 2.525 32 V HA 0.492 4.611 4.120 -0.001 0.000 0.299 32 V C -0.613 175.481 176.094 0.001 0.000 1.034 32 V CA -0.961 61.344 62.300 0.010 0.000 0.863 32 V CB 1.608 33.434 31.823 0.004 0.000 0.999 32 V HN 0.702 nan 8.190 nan 0.000 0.423 33 I N 2.421 122.990 120.570 -0.001 0.000 2.603 33 I HA 0.485 4.655 4.170 -0.001 0.000 0.300 33 I C 0.641 176.748 176.117 -0.017 0.000 1.017 33 I CA -0.797 60.495 61.300 -0.013 0.000 1.098 33 I CB 2.056 40.042 38.000 -0.023 0.000 1.279 33 I HN 0.694 nan 8.210 nan 0.000 0.437 34 E N 3.021 123.209 120.200 -0.020 0.000 2.438 34 E HA -0.012 4.338 4.350 -0.001 0.000 0.261 34 E C -0.216 176.364 176.600 -0.032 0.000 1.103 34 E CA -0.316 56.070 56.400 -0.023 0.000 0.959 34 E CB 0.531 30.219 29.700 -0.020 0.000 0.958 34 E HN 0.304 nan 8.360 nan 0.000 0.447 35 E N 1.770 121.950 120.200 -0.033 0.000 2.558 35 E HA -0.030 4.319 4.350 -0.001 0.000 0.255 35 E C 0.054 176.624 176.600 -0.050 0.000 0.968 35 E CA 0.918 57.292 56.400 -0.043 0.000 0.939 35 E CB 0.149 29.825 29.700 -0.039 0.000 0.921 35 E HN 0.398 nan 8.360 nan 0.000 0.477 36 M N -0.807 118.752 119.600 -0.069 0.000 2.732 36 M HA 0.377 4.857 4.480 -0.001 0.000 0.272 36 M C -0.911 175.323 176.300 -0.111 0.000 1.203 36 M CA -0.848 54.404 55.300 -0.080 0.000 0.841 36 M CB 1.651 34.200 32.600 -0.086 0.000 1.685 36 M HN -0.027 nan 8.290 nan 0.000 0.492 37 S N 1.593 117.233 115.700 -0.100 0.000 2.565 37 S HA 0.786 5.256 4.470 -0.001 0.000 0.274 37 S C -0.667 173.811 174.600 -0.205 0.000 1.309 37 S CA -0.594 57.538 58.200 -0.113 0.000 1.043 37 S CB 0.529 63.700 63.200 -0.048 0.000 0.939 37 S HN 0.495 nan 8.310 nan 0.000 0.504 38 L N 3.568 124.592 121.223 -0.332 0.000 2.409 38 L HA 0.538 4.878 4.340 -0.001 0.000 0.262 38 L C -2.293 174.484 176.870 -0.155 0.000 0.992 38 L CA -2.191 52.399 54.840 -0.416 0.000 0.817 38 L CB 2.175 43.678 42.059 -0.926 0.000 1.350 38 L HN 0.425 nan 8.230 nan 0.000 0.411 39 P HA 0.473 nan 4.420 nan 0.000 0.276 39 P C 0.009 177.426 177.300 0.196 0.000 1.244 39 P CA 0.170 63.319 63.100 0.082 0.000 0.801 39 P CB 1.151 32.878 31.700 0.044 0.000 1.006 40 G N 0.438 109.365 108.800 0.213 0.000 2.660 40 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.247 40 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.247 40 G C -0.773 174.293 174.900 0.276 0.000 1.328 40 G CA -0.892 44.334 45.100 0.211 0.000 0.884 40 G HN 0.669 nan 8.290 nan 0.000 0.531 41 R N -0.078 120.519 120.500 0.161 0.000 2.641 41 R HA 0.483 4.822 4.340 -0.001 0.000 0.269 41 R C 0.325 176.653 176.300 0.047 0.000 1.074 41 R CA 0.677 56.796 56.100 0.031 0.000 1.133 41 R CB 0.649 30.927 30.300 -0.037 0.000 1.029 41 R HN 0.761 nan 8.270 nan 0.000 0.488 42 W N 0.914 122.077 121.300 -0.230 0.000 3.075 42 W HA 0.509 5.169 4.660 0.001 0.000 0.334 42 W C -1.524 174.849 176.519 -0.243 0.000 1.243 42 W CA -1.083 56.004 57.345 -0.431 0.000 1.170 42 W CB 0.862 29.720 29.460 -1.004 0.000 1.452 42 W HN 0.516 nan 8.180 nan 0.000 0.572 43 K N 1.146 121.602 120.400 0.094 0.000 2.477 43 K HA 0.648 4.968 4.320 -0.001 0.000 0.255 43 K C -2.957 173.821 176.600 0.296 0.000 0.952 43 K CA -1.856 54.449 56.287 0.030 0.000 0.826 43 K CB 2.660 35.128 32.500 -0.054 0.000 1.331 43 K HN 0.011 nan 8.250 nan 0.000 0.437 44 P HA 0.207 nan 4.420 nan 0.000 0.277 44 P C -1.364 176.011 177.300 0.124 0.000 1.240 44 P CA -0.346 62.901 63.100 0.245 0.000 0.798 44 P CB 1.093 32.930 31.700 0.227 0.000 0.979 45 K N 1.608 122.070 120.400 0.103 0.000 2.532 45 K HA 0.542 4.862 4.320 -0.001 0.000 0.265 45 K C -1.193 175.462 176.600 0.091 0.000 0.948 45 K CA -0.744 55.593 56.287 0.084 0.000 0.842 45 K CB 1.853 34.402 32.500 0.082 0.000 1.392 45 K HN 0.405 nan 8.250 nan 0.000 0.436 46 M N 4.886 124.551 119.600 0.108 0.000 2.294 46 M HA 0.464 4.944 4.480 -0.001 0.000 0.335 46 M C -0.505 175.961 176.300 0.276 0.000 1.079 46 M CA -0.942 54.465 55.300 0.180 0.000 0.982 46 M CB 1.416 34.088 32.600 0.120 0.000 1.651 46 M HN 0.514 nan 8.290 nan 0.000 0.437 47 I N -0.383 120.344 120.570 0.261 0.000 2.569 47 I HA 0.992 5.161 4.170 -0.001 0.000 0.296 47 I C -0.299 175.746 176.117 -0.120 0.000 1.028 47 I CA -0.745 60.632 61.300 0.128 0.000 1.082 47 I CB 2.087 40.107 38.000 0.033 0.000 1.264 47 I HN 0.653 nan 8.210 nan 0.000 0.429 48 G N 2.463 110.938 108.800 -0.542 0.000 2.448 48 G HA2 0.780 4.740 3.960 -0.001 0.000 0.324 48 G HA3 0.780 4.740 3.960 -0.001 0.000 0.324 48 G C -0.688 173.881 174.900 -0.552 0.000 1.203 48 G CA -0.564 43.808 45.100 -1.212 0.000 0.954 48 G HN 1.092 nan 8.290 nan 0.000 0.480 49 G N -0.835 107.716 108.800 -0.416 0.000 2.976 49 G HA2 0.418 4.378 3.960 -0.001 0.000 0.276 49 G HA3 0.418 4.378 3.960 -0.001 0.000 0.276 49 G C 0.673 175.469 174.900 -0.174 0.000 1.207 49 G CA 0.357 45.323 45.100 -0.223 0.000 0.803 49 G HN 0.765 nan 8.290 nan 0.000 0.572 50 V N 0.647 120.497 119.914 -0.106 0.000 2.380 50 V HA -0.016 4.103 4.120 -0.001 0.000 0.251 50 V C 2.394 178.451 176.094 -0.062 0.000 1.063 50 V CA 2.989 65.245 62.300 -0.073 0.000 1.055 50 V CB -0.200 31.592 31.823 -0.051 0.000 0.657 50 V HN 0.886 nan 8.190 nan 0.000 0.455 51 G N -2.466 106.297 108.800 -0.063 0.000 3.393 51 G HA2 0.531 4.490 3.960 -0.001 0.000 0.255 51 G HA3 0.531 4.490 3.960 -0.001 0.000 0.255 51 G C 0.497 175.387 174.900 -0.016 0.000 1.097 51 G CA 0.690 45.772 45.100 -0.031 0.000 0.780 51 G HN 1.030 nan 8.290 nan 0.000 0.540 52 G N -0.471 108.294 108.800 -0.057 0.000 2.342 52 G HA2 0.068 4.028 3.960 -0.001 0.000 0.220 52 G HA3 0.068 4.028 3.960 -0.001 0.000 0.220 52 G C -1.012 173.815 174.900 -0.122 0.000 1.243 52 G CA -1.018 44.082 45.100 -0.001 0.000 1.083 52 G HN 0.227 nan 8.290 nan 0.000 0.500 53 F N 0.865 120.816 119.950 0.003 0.000 2.470 53 F HA 0.802 5.328 4.527 -0.001 0.000 0.329 53 F C 1.023 176.825 175.800 0.003 0.000 1.072 53 F CA -0.396 57.606 58.000 0.004 0.000 0.989 53 F CB 1.807 40.811 39.000 0.006 0.000 1.193 53 F HN 0.631 nan 8.300 nan 0.000 0.481 54 I N -0.660 120.010 120.570 0.166 0.000 2.740 54 I HA 0.560 4.730 4.170 -0.001 0.000 0.303 54 I C -0.996 175.191 176.117 0.116 0.000 1.044 54 I CA -1.111 60.253 61.300 0.106 0.000 1.064 54 I CB 2.105 40.133 38.000 0.047 0.000 1.249 54 I HN 0.430 nan 8.210 nan 0.000 0.433 55 K N 4.071 124.517 120.400 0.078 0.000 2.234 55 K HA 0.621 4.941 4.320 -0.001 0.000 0.282 55 K C -0.729 175.892 176.600 0.034 0.000 1.039 55 K CA -0.542 55.783 56.287 0.062 0.000 0.928 55 K CB 1.437 33.965 32.500 0.048 0.000 1.039 55 K HN 0.661 nan 8.250 nan 0.000 0.470 56 V N 0.671 120.607 119.914 0.036 0.000 3.141 56 V HA 0.610 4.730 4.120 -0.001 0.000 0.312 56 V C -0.883 175.204 176.094 -0.013 0.000 1.157 56 V CA -1.263 61.041 62.300 0.008 0.000 1.041 56 V CB 1.823 33.665 31.823 0.031 0.000 1.071 56 V HN 0.739 nan 8.190 nan 0.000 0.441 57 R N 1.439 121.890 120.500 -0.083 0.000 2.294 57 R HA 0.464 4.803 4.340 -0.001 0.000 0.319 57 R C -0.607 175.677 176.300 -0.027 0.000 0.984 57 R CA -0.412 55.586 56.100 -0.170 0.000 0.861 57 R CB 1.625 31.555 30.300 -0.617 0.000 1.104 57 R HN 0.888 nan 8.270 nan 0.000 0.451 58 Q N 3.577 123.390 119.800 0.023 0.000 2.368 58 Q HA 0.196 4.535 4.340 -0.001 0.000 0.256 58 Q C -1.482 174.526 176.000 0.013 0.000 0.980 58 Q CA -0.456 55.387 55.803 0.066 0.000 0.887 58 Q CB 0.720 29.505 28.738 0.077 0.000 1.221 58 Q HN 0.515 nan 8.270 nan 0.000 0.458 59 Y N 2.482 122.854 120.300 0.120 0.000 2.331 59 Y HA 0.303 4.852 4.550 -0.001 0.000 0.338 59 Y C -0.090 175.858 175.900 0.079 0.000 0.992 59 Y CA -0.691 57.481 58.100 0.121 0.000 1.121 59 Y CB 1.378 39.892 38.460 0.090 0.000 1.184 59 Y HN 0.581 nan 8.280 nan 0.000 0.469 60 D N 2.086 122.608 120.400 0.203 0.000 2.332 60 D HA 0.197 4.837 4.640 -0.001 0.000 0.252 60 D C -0.391 175.980 176.300 0.117 0.000 1.050 60 D CA -0.376 53.700 54.000 0.128 0.000 0.970 60 D CB 1.195 42.045 40.800 0.085 0.000 1.141 60 D HN 0.571 nan 8.370 nan 0.000 0.485 61 Q N -0.185 119.664 119.800 0.081 0.000 2.460 61 Q HA -0.160 4.180 4.340 -0.001 0.000 0.311 61 Q C -0.647 175.390 176.000 0.062 0.000 1.396 61 Q CA 0.378 56.218 55.803 0.063 0.000 0.838 61 Q CB -0.898 27.874 28.738 0.056 0.000 1.140 61 Q HN 0.340 nan 8.270 nan 0.000 0.415 62 I N 1.130 121.736 120.570 0.059 0.000 2.359 62 I HA 0.389 4.558 4.170 -0.001 0.000 0.294 62 I C 0.794 176.925 176.117 0.022 0.000 0.987 62 I CA -0.725 60.597 61.300 0.036 0.000 1.225 62 I CB 1.299 39.315 38.000 0.027 0.000 1.366 62 I HN 0.175 nan 8.210 nan 0.000 0.466 63 I N 6.658 127.236 120.570 0.012 0.000 2.365 63 I HA 0.373 4.543 4.170 -0.001 0.000 0.291 63 I C 0.041 176.161 176.117 0.004 0.000 1.004 63 I CA -0.185 61.121 61.300 0.011 0.000 1.311 63 I CB 0.981 38.988 38.000 0.010 0.000 1.401 63 I HN 0.301 nan 8.210 nan 0.000 0.491 64 I N 5.489 126.065 120.570 0.010 0.000 2.647 64 I HA 0.325 4.494 4.170 -0.001 0.000 0.295 64 I C -0.341 175.788 176.117 0.019 0.000 1.078 64 I CA -0.695 60.610 61.300 0.008 0.000 1.048 64 I CB 2.346 40.350 38.000 0.007 0.000 1.239 64 I HN 0.582 nan 8.210 nan 0.000 0.421 65 E N 6.503 126.714 120.200 0.018 0.000 2.134 65 E HA 0.515 4.865 4.350 -0.001 0.000 0.278 65 E C -1.422 175.201 176.600 0.039 0.000 0.959 65 E CA -0.567 55.852 56.400 0.031 0.000 0.783 65 E CB 1.440 31.152 29.700 0.019 0.000 1.095 65 E HN 0.468 nan 8.360 nan 0.000 0.399 66 I N 3.692 124.301 120.570 0.065 0.000 2.411 66 I HA 0.268 4.438 4.170 -0.001 0.000 0.284 66 I C 0.402 176.579 176.117 0.099 0.000 1.012 66 I CA -0.445 60.889 61.300 0.056 0.000 1.119 66 I CB 1.629 39.649 38.000 0.032 0.000 1.261 66 I HN 0.762 nan 8.210 nan 0.000 0.448 67 A N 4.889 127.755 122.820 0.078 0.000 2.665 67 A HA -0.103 4.217 4.320 -0.001 0.000 0.301 67 A C 1.477 179.167 177.584 0.176 0.000 1.509 67 A CA 1.063 53.162 52.037 0.103 0.000 0.789 67 A CB -1.775 17.279 19.000 0.090 0.000 1.024 67 A HN 1.795 nan 8.150 nan 0.000 0.460 68 G N -2.446 106.416 108.800 0.104 0.000 2.175 68 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.244 68 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.244 68 G C -0.167 174.699 174.900 -0.057 0.000 0.982 68 G CA 0.830 45.942 45.100 0.021 0.000 0.641 68 G HN 1.749 nan 8.290 nan 0.000 0.527 69 H N 0.145 119.215 119.070 0.001 0.000 2.539 69 H HA 0.579 5.135 4.556 -0.001 0.000 0.332 69 H C 0.233 175.562 175.328 0.001 0.000 1.031 69 H CA -0.459 55.590 56.048 0.001 0.000 1.206 69 H CB 1.484 31.247 29.762 0.002 0.000 1.446 69 H HN 0.275 nan 8.280 nan 0.000 0.496 70 K N 2.518 122.969 120.400 0.084 0.000 2.218 70 K HA 0.716 5.036 4.320 -0.001 0.000 0.276 70 K C -0.900 175.735 176.600 0.059 0.000 1.022 70 K CA -0.466 55.853 56.287 0.053 0.000 0.946 70 K CB 0.616 33.130 32.500 0.025 0.000 1.000 70 K HN 0.713 nan 8.250 nan 0.000 0.468 71 A N 4.198 127.043 122.820 0.043 0.000 2.587 71 A HA 0.624 4.944 4.320 -0.001 0.000 0.293 71 A C -1.642 175.958 177.584 0.027 0.000 1.087 71 A CA -0.902 51.156 52.037 0.035 0.000 0.692 71 A CB 1.164 20.184 19.000 0.033 0.000 1.291 71 A HN 0.801 nan 8.150 nan 0.000 0.407 72 I N 0.194 120.780 120.570 0.026 0.000 2.647 72 I HA 0.788 4.958 4.170 -0.001 0.000 0.295 72 I C 0.171 176.305 176.117 0.029 0.000 1.078 72 I CA 0.247 61.563 61.300 0.026 0.000 1.048 72 I CB 2.192 40.207 38.000 0.026 0.000 1.239 72 I HN 1.282 nan 8.210 nan 0.000 0.421 73 G N 3.498 112.319 108.800 0.034 0.000 2.335 73 G HA2 0.202 4.162 3.960 -0.001 0.000 0.291 73 G HA3 0.202 4.162 3.960 -0.001 0.000 0.291 73 G C -1.359 173.573 174.900 0.053 0.000 1.261 73 G CA -0.559 44.564 45.100 0.039 0.000 0.871 73 G HN 0.467 nan 8.290 nan 0.000 0.491 74 T N 0.327 114.915 114.554 0.057 0.000 2.869 74 T HA 0.534 4.884 4.350 -0.001 0.000 0.295 74 T C -0.215 174.531 174.700 0.077 0.000 0.987 74 T CA -0.005 62.142 62.100 0.078 0.000 1.109 74 T CB 1.349 70.259 68.868 0.070 0.000 0.932 74 T HN 0.614 nan 8.240 nan 0.000 0.518 75 V N 4.995 124.975 119.914 0.109 0.000 2.487 75 V HA 0.419 4.539 4.120 -0.001 0.000 0.298 75 V C -0.195 175.988 176.094 0.149 0.000 1.028 75 V CA -0.900 61.457 62.300 0.095 0.000 0.860 75 V CB 1.601 33.457 31.823 0.054 0.000 0.991 75 V HN 0.714 nan 8.190 nan 0.000 0.427 76 L N 5.047 126.331 121.223 0.102 0.000 2.312 76 L HA 0.674 5.014 4.340 -0.001 0.000 0.281 76 L C -0.608 176.312 176.870 0.084 0.000 1.070 76 L CA -0.699 54.203 54.840 0.104 0.000 0.805 76 L CB 1.675 43.773 42.059 0.065 0.000 1.174 76 L HN 0.337 nan 8.230 nan 0.000 0.434 77 V N 2.154 122.125 119.914 0.095 0.000 2.487 77 V HA 0.929 5.048 4.120 -0.001 0.000 0.298 77 V C 0.321 176.416 176.094 0.001 0.000 1.028 77 V CA -0.226 62.101 62.300 0.046 0.000 0.860 77 V CB 1.333 33.200 31.823 0.074 0.000 0.991 77 V HN 1.027 nan 8.190 nan 0.000 0.427 78 G N 5.233 114.026 108.800 -0.011 0.000 2.341 78 G HA2 0.426 4.385 3.960 -0.001 0.000 0.299 78 G HA3 0.426 4.385 3.960 -0.001 0.000 0.299 78 G C -3.155 171.736 174.900 -0.015 0.000 1.274 78 G CA -0.470 44.618 45.100 -0.020 0.000 0.853 78 G HN 0.380 nan 8.290 nan 0.000 0.493 79 P HA 0.199 nan 4.420 nan 0.000 0.218 79 P C 0.234 177.530 177.300 -0.007 0.000 1.793 79 P CA 0.240 63.335 63.100 -0.009 0.000 0.941 79 P CB -0.057 31.640 31.700 -0.005 0.000 1.919 80 T N 2.135 116.683 114.554 -0.009 0.000 2.907 80 T HA 0.222 4.572 4.350 -0.001 0.000 0.298 80 T C -1.130 173.563 174.700 -0.011 0.000 1.017 80 T CA -1.780 60.313 62.100 -0.011 0.000 1.118 80 T CB 0.576 69.437 68.868 -0.011 0.000 0.948 80 T HN 0.079 nan 8.240 nan 0.000 0.531 81 P HA 0.128 nan 4.420 nan 0.000 0.229 81 P C -0.207 177.086 177.300 -0.011 0.000 1.160 81 P CA 0.339 63.433 63.100 -0.011 0.000 0.777 81 P CB 0.251 31.944 31.700 -0.011 0.000 0.814 82 V N 0.413 120.320 119.914 -0.012 0.000 2.888 82 V HA 0.234 4.353 4.120 -0.001 0.000 0.309 82 V C -0.379 175.708 176.094 -0.012 0.000 1.114 82 V CA -1.019 61.275 62.300 -0.011 0.000 0.940 82 V CB 2.172 33.989 31.823 -0.011 0.000 1.021 82 V HN -0.113 nan 8.190 nan 0.000 0.426 83 N N 4.834 123.528 118.700 -0.011 0.000 2.475 83 N HA 0.385 5.125 4.740 -0.001 0.000 0.267 83 N C -0.463 175.041 175.510 -0.010 0.000 1.169 83 N CA 0.074 53.117 53.050 -0.011 0.000 0.947 83 N CB 0.996 39.477 38.487 -0.011 0.000 1.061 83 N HN 0.758 nan 8.380 nan 0.000 0.466 84 I N -0.617 119.947 120.570 -0.009 0.000 2.466 84 I HA 0.450 4.620 4.170 -0.001 0.000 0.289 84 I C -0.762 175.351 176.117 -0.007 0.000 1.026 84 I CA -0.925 60.370 61.300 -0.010 0.000 1.078 84 I CB 1.608 39.600 38.000 -0.013 0.000 1.249 84 I HN 0.049 nan 8.210 nan 0.000 0.429 85 I N 5.782 126.348 120.570 -0.008 0.000 2.301 85 I HA 0.424 4.593 4.170 -0.001 0.000 0.292 85 I C 1.011 177.123 176.117 -0.008 0.000 1.046 85 I CA 0.174 61.471 61.300 -0.006 0.000 1.282 85 I CB 0.539 38.535 38.000 -0.008 0.000 1.409 85 I HN 0.854 nan 8.210 nan 0.000 0.484 86 G N 5.808 114.606 108.800 -0.004 0.000 2.557 86 G HA2 0.378 4.337 3.960 -0.001 0.000 0.302 86 G HA3 0.378 4.337 3.960 -0.001 0.000 0.302 86 G C 0.893 175.791 174.900 -0.003 0.000 1.311 86 G CA -0.542 44.556 45.100 -0.004 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N -0.453 120.046 120.500 -0.003 0.000 2.120 87 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 87 R C 2.356 178.657 176.300 0.002 0.000 1.123 87 R CA 1.673 57.772 56.100 -0.002 0.000 0.975 87 R CB -0.351 29.949 30.300 -0.001 0.000 0.866 87 R HN 0.806 nan 8.270 nan 0.000 0.446 88 N N 0.419 119.123 118.700 0.006 0.000 2.205 88 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 88 N C 1.515 177.031 175.510 0.011 0.000 1.015 88 N CA 1.110 54.166 53.050 0.011 0.000 0.862 88 N CB -0.126 38.371 38.487 0.018 0.000 0.986 88 N HN 0.204 nan 8.380 nan 0.000 0.429 89 L N -0.437 120.790 121.223 0.007 0.000 2.470 89 L HA 0.216 4.555 4.340 -0.001 0.000 0.219 89 L C 2.067 178.935 176.870 -0.004 0.000 1.071 89 L CA -0.025 54.818 54.840 0.006 0.000 0.850 89 L CB -0.153 41.911 42.059 0.009 0.000 1.040 89 L HN 0.151 nan 8.230 nan 0.000 0.475 90 L N 0.334 121.551 121.223 -0.011 0.000 2.079 90 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 90 L C 2.837 179.693 176.870 -0.023 0.000 1.081 90 L CA 2.060 56.886 54.840 -0.023 0.000 0.752 90 L CB -1.082 40.964 42.059 -0.022 0.000 0.896 90 L HN 0.460 nan 8.230 nan 0.000 0.433 91 T N -3.598 110.949 114.554 -0.012 0.000 2.788 91 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 91 T C 1.826 176.522 174.700 -0.006 0.000 1.044 91 T CA 0.867 62.962 62.100 -0.009 0.000 1.139 91 T CB -0.239 68.628 68.868 -0.002 0.000 0.867 91 T HN 0.259 nan 8.240 nan 0.000 0.454 92 Q N 1.326 121.126 119.800 -0.001 0.000 2.230 92 Q HA 0.132 4.472 4.340 -0.001 0.000 0.202 92 Q C 2.404 178.411 176.000 0.011 0.000 0.963 92 Q CA 1.038 56.846 55.803 0.010 0.000 0.866 92 Q CB -0.441 28.307 28.738 0.017 0.000 0.931 92 Q HN 0.908 nan 8.270 nan 0.000 0.452 93 I N -3.910 116.652 120.570 -0.014 0.000 3.812 93 I HA 0.360 4.530 4.170 -0.001 0.000 0.320 93 I C 0.772 176.838 176.117 -0.084 0.000 1.276 93 I CA 0.543 61.813 61.300 -0.050 0.000 1.164 93 I CB -0.149 37.773 38.000 -0.130 0.000 1.009 93 I HN 0.109 nan 8.210 nan 0.000 0.431 94 G N 1.830 110.604 108.800 -0.043 0.000 2.198 94 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.257 94 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.257 94 G C 0.327 175.195 174.900 -0.054 0.000 1.042 94 G CA 0.048 45.127 45.100 -0.036 0.000 0.791 94 G HN 0.953 nan 8.290 nan 0.000 0.502 95 A N 0.170 122.953 122.820 -0.063 0.000 2.401 95 A HA 0.807 5.126 4.320 -0.001 0.000 0.259 95 A C 0.822 178.386 177.584 -0.034 0.000 1.103 95 A CA 1.094 53.096 52.037 -0.059 0.000 0.789 95 A CB 0.495 19.457 19.000 -0.062 0.000 1.035 95 A HN 1.909 nan 8.150 nan 0.000 0.491 96 T N -0.047 114.490 114.554 -0.028 0.000 2.906 96 T HA 0.594 4.943 4.350 -0.001 0.000 0.295 96 T C -0.795 173.904 174.700 -0.002 0.000 1.075 96 T CA -0.749 61.342 62.100 -0.015 0.000 1.005 96 T CB 1.056 69.912 68.868 -0.020 0.000 1.136 96 T HN 0.503 nan 8.240 nan 0.000 0.498 97 L N 2.467 123.702 121.223 0.020 0.000 2.289 97 L HA 0.557 4.897 4.340 -0.001 0.000 0.285 97 L C -0.489 176.426 176.870 0.075 0.000 1.049 97 L CA -0.287 54.592 54.840 0.065 0.000 0.804 97 L CB 0.655 42.778 42.059 0.106 0.000 1.195 97 L HN 0.735 nan 8.230 nan 0.000 0.428 98 N N 5.335 124.093 118.700 0.097 0.000 2.249 98 N HA 0.652 5.391 4.740 -0.001 0.000 0.296 98 N C -1.293 174.310 175.510 0.156 0.000 1.051 98 N CA -0.212 52.853 53.050 0.026 0.000 0.815 98 N CB 2.436 40.917 38.487 -0.010 0.000 1.487 98 N HN 0.471 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574