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 1lxn_1_A DATA FIRST_RESID 2 DATA SEQUENCE ITAELTVIPL GTCSTSLSSY VAAAVEALKK LNVRYEISGX GTLLEAEDLD DATA SEQUENCE ELXEAVKAAH EAVLQAGSDR VYTTLKIDDR RDADRGLRDK VESVKEKI 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.009 0.000 1.063 2 I CA 0.000 61.304 61.300 0.006 0.000 1.566 2 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3 T N 1.918 116.477 114.554 0.008 0.000 2.888 3 T HA 0.973 5.323 4.350 -0.000 0.000 0.284 3 T C -0.380 174.327 174.700 0.012 0.000 1.017 3 T CA -0.569 61.538 62.100 0.012 0.000 1.022 3 T CB 2.434 71.308 68.868 0.010 0.000 1.013 3 T HN 0.978 nan 8.240 nan 0.000 0.465 4 A N 1.447 124.277 122.820 0.017 0.000 2.581 4 A HA 0.819 5.139 4.320 -0.000 0.000 0.290 4 A C -1.375 176.222 177.584 0.021 0.000 1.119 4 A CA -0.989 51.057 52.037 0.015 0.000 0.670 4 A CB 1.555 20.561 19.000 0.011 0.000 1.280 4 A HN 1.011 nan 8.150 nan 0.000 0.425 5 E N -0.212 119.997 120.200 0.016 0.000 2.292 5 E HA 0.601 4.951 4.350 -0.000 0.000 0.272 5 E C -2.197 174.411 176.600 0.013 0.000 0.881 5 E CA -0.574 55.838 56.400 0.020 0.000 0.754 5 E CB 1.893 31.605 29.700 0.020 0.000 1.201 5 E HN 0.753 nan 8.360 nan 0.000 0.425 6 L N 3.527 124.760 121.223 0.017 0.000 2.385 6 L HA 0.636 4.976 4.340 -0.000 0.000 0.273 6 L C -1.293 175.584 176.870 0.012 0.000 0.990 6 L CA -0.111 54.734 54.840 0.007 0.000 0.821 6 L CB 2.154 44.217 42.059 0.005 0.000 1.279 6 L HN 0.619 nan 8.230 nan 0.000 0.412 7 T N 2.144 116.703 114.554 0.008 0.000 2.881 7 T HA 0.707 5.057 4.350 -0.000 0.000 0.291 7 T C -1.000 173.712 174.700 0.020 0.000 0.990 7 T CA -0.622 61.491 62.100 0.022 0.000 0.976 7 T CB 1.197 70.088 68.868 0.037 0.000 0.970 7 T HN 0.371 nan 8.240 nan 0.000 0.438 8 V N 5.499 125.428 119.914 0.025 0.000 2.334 8 V HA 0.494 4.614 4.120 -0.000 0.000 0.281 8 V C -0.177 175.928 176.094 0.019 0.000 1.016 8 V CA -0.767 61.547 62.300 0.022 0.000 0.832 8 V CB 0.882 32.711 31.823 0.010 0.000 0.999 8 V HN 0.895 nan 8.190 nan 0.000 0.439 9 I N 7.838 128.433 120.570 0.042 0.000 2.382 9 I HA 0.382 4.552 4.170 -0.000 0.000 0.285 9 I C -2.360 173.735 176.117 -0.037 0.000 1.007 9 I CA -1.958 59.360 61.300 0.030 0.000 1.142 9 I CB 2.453 40.521 38.000 0.114 0.000 1.289 9 I HN 0.393 nan 8.210 nan 0.000 0.453 10 P HA 0.298 nan 4.420 nan 0.000 0.279 10 P C -0.998 176.181 177.300 -0.201 0.000 1.239 10 P CA -0.160 62.759 63.100 -0.301 0.000 0.789 10 P CB 1.377 32.626 31.700 -0.750 0.000 0.933 11 L N 1.476 122.614 121.223 -0.143 0.000 2.334 11 L HA 0.599 4.939 4.340 -0.000 0.000 0.273 11 L C 1.277 178.094 176.870 -0.088 0.000 1.013 11 L CA -0.705 54.077 54.840 -0.096 0.000 0.816 11 L CB 1.395 43.415 42.059 -0.064 0.000 1.278 11 L HN 0.693 nan 8.230 nan 0.000 0.431 12 G N 0.944 109.706 108.800 -0.063 0.000 2.198 12 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 12 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 12 G C 0.639 175.519 174.900 -0.033 0.000 1.042 12 G CA 0.596 45.671 45.100 -0.041 0.000 0.791 12 G HN 0.692 nan 8.290 nan 0.000 0.502 13 T N -1.162 113.369 114.554 -0.038 0.000 3.055 13 T HA 0.083 4.433 4.350 -0.000 0.000 0.265 13 T C 1.718 176.449 174.700 0.052 0.000 1.111 13 T CA 1.473 63.578 62.100 0.009 0.000 1.118 13 T CB -0.228 68.639 68.868 -0.001 0.000 0.909 13 T HN 1.618 nan 8.240 nan 0.000 0.501 14 C N 2.597 121.913 119.300 0.026 0.000 4.454 14 C HA -0.094 4.366 4.460 -0.000 0.000 0.298 14 C C 0.314 175.326 174.990 0.036 0.000 1.384 14 C CA 0.538 59.571 59.018 0.026 0.000 2.002 14 C CB -2.478 25.277 27.740 0.025 0.000 1.249 14 C HN 0.582 nan 8.230 nan 0.000 0.783 15 S N -1.317 114.408 115.700 0.042 0.000 2.583 15 S HA 0.532 5.002 4.470 -0.000 0.000 0.294 15 S C 0.573 175.199 174.600 0.045 0.000 1.121 15 S CA 0.517 58.745 58.200 0.046 0.000 0.910 15 S CB 1.207 64.447 63.200 0.066 0.000 1.102 15 S HN 1.069 nan 8.310 nan 0.000 0.451 16 T N 0.443 115.016 114.554 0.031 0.000 3.148 16 T HA 0.219 4.569 4.350 -0.000 0.000 0.253 16 T C 0.758 175.480 174.700 0.036 0.000 1.134 16 T CA 0.398 62.514 62.100 0.026 0.000 1.051 16 T CB -0.019 68.859 68.868 0.016 0.000 0.959 16 T HN 0.502 nan 8.240 nan 0.000 0.525 17 S N 0.953 116.682 115.700 0.048 0.000 2.420 17 S HA 0.522 4.992 4.470 -0.000 0.000 0.313 17 S C 0.512 175.167 174.600 0.091 0.000 1.079 17 S CA -0.922 57.309 58.200 0.052 0.000 1.104 17 S CB 0.085 63.306 63.200 0.035 0.000 0.969 17 S HN 0.466 nan 8.310 nan 0.000 0.471 18 L N 4.135 125.417 121.223 0.099 0.000 2.693 18 L HA 0.202 4.542 4.340 -0.000 0.000 0.235 18 L C 2.062 179.018 176.870 0.143 0.000 1.127 18 L CA -0.147 54.794 54.840 0.169 0.000 0.914 18 L CB -0.164 41.965 42.059 0.117 0.000 1.193 18 L HN 0.523 nan 8.230 nan 0.000 0.502 19 S N 0.331 116.076 115.700 0.075 0.000 2.387 19 S HA -0.187 4.283 4.470 -0.000 0.000 0.230 19 S C 2.185 176.800 174.600 0.024 0.000 1.035 19 S CA 1.903 60.130 58.200 0.045 0.000 1.014 19 S CB -0.050 63.164 63.200 0.024 0.000 0.836 19 S HN 0.426 nan 8.310 nan 0.000 0.466 20 S N 0.027 115.716 115.700 -0.017 0.000 2.406 20 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 20 S C 1.524 176.065 174.600 -0.099 0.000 1.020 20 S CA 0.780 58.925 58.200 -0.093 0.000 0.965 20 S CB -0.324 62.765 63.200 -0.184 0.000 0.798 20 S HN 0.527 nan 8.310 nan 0.000 0.488 21 Y N 1.379 121.669 120.300 -0.017 0.000 2.200 21 Y HA -0.054 4.496 4.550 -0.000 0.000 0.290 21 Y C 2.468 178.351 175.900 -0.028 0.000 1.137 21 Y CA 0.432 58.518 58.100 -0.024 0.000 1.163 21 Y CB -0.729 37.718 38.460 -0.021 0.000 0.988 21 Y HN 0.041 nan 8.280 nan 0.000 0.518 22 V N -0.478 119.521 119.914 0.142 0.000 2.358 22 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 22 V C 2.484 178.588 176.094 0.017 0.000 1.047 22 V CA 1.580 63.919 62.300 0.064 0.000 1.035 22 V CB -1.381 30.473 31.823 0.052 0.000 0.658 22 V HN 0.429 nan 8.190 nan 0.000 0.452 23 A N 0.187 123.012 122.820 0.008 0.000 1.933 23 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 23 A C 2.425 179.990 177.584 -0.032 0.000 1.175 23 A CA 2.074 54.100 52.037 -0.019 0.000 0.628 23 A CB -0.734 18.256 19.000 -0.018 0.000 0.814 23 A HN 0.566 nan 8.150 nan 0.000 0.444 24 A N -0.199 122.610 122.820 -0.017 0.000 1.933 24 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 24 A C 2.486 180.059 177.584 -0.019 0.000 1.175 24 A CA 1.989 54.015 52.037 -0.018 0.000 0.628 24 A CB -0.938 18.059 19.000 -0.004 0.000 0.814 24 A HN 1.024 nan 8.150 nan 0.000 0.444 25 A N -0.524 122.292 122.820 -0.008 0.000 1.877 25 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 25 A C 2.211 179.748 177.584 -0.079 0.000 1.186 25 A CA 1.805 53.827 52.037 -0.025 0.000 0.620 25 A CB -0.917 18.077 19.000 -0.009 0.000 0.822 25 A HN 0.399 nan 8.150 nan 0.000 0.443 26 V N -0.181 119.661 119.914 -0.119 0.000 2.427 26 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 26 V C 2.501 178.449 176.094 -0.242 0.000 1.051 26 V CA 2.305 64.452 62.300 -0.255 0.000 1.048 26 V CB -0.732 30.914 31.823 -0.295 0.000 0.666 26 V HN 0.674 nan 8.190 nan 0.000 0.456 27 E N 0.518 120.639 120.200 -0.132 0.000 2.118 27 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 27 E C 2.159 178.719 176.600 -0.068 0.000 0.992 27 E CA 1.502 57.852 56.400 -0.084 0.000 0.804 27 E CB -0.375 29.297 29.700 -0.046 0.000 0.741 27 E HN 0.571 nan 8.360 nan 0.000 0.458 28 A N -0.031 122.752 122.820 -0.063 0.000 1.929 28 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 28 A C 2.176 179.732 177.584 -0.047 0.000 1.176 28 A CA 0.897 52.911 52.037 -0.039 0.000 0.628 28 A CB -0.533 18.453 19.000 -0.023 0.000 0.816 28 A HN 0.296 nan 8.150 nan 0.000 0.444 29 L N -0.476 120.694 121.223 -0.089 0.000 2.046 29 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 29 L C 2.425 179.260 176.870 -0.057 0.000 1.077 29 L CA 1.664 56.450 54.840 -0.091 0.000 0.747 29 L CB -0.377 41.573 42.059 -0.181 0.000 0.896 29 L HN 0.343 nan 8.230 nan 0.000 0.432 30 K N 0.075 120.422 120.400 -0.089 0.000 2.286 30 K HA -0.203 4.117 4.320 -0.000 0.000 0.203 30 K C 1.829 178.456 176.600 0.045 0.000 1.045 30 K CA 1.147 57.450 56.287 0.026 0.000 0.935 30 K CB -0.081 32.440 32.500 0.034 0.000 0.737 30 K HN 0.349 nan 8.250 nan 0.000 0.460 31 K N 0.009 120.419 120.400 0.016 0.000 2.418 31 K HA 0.031 4.351 4.320 -0.000 0.000 0.195 31 K C 0.485 177.099 176.600 0.023 0.000 1.035 31 K CA 0.308 56.606 56.287 0.019 0.000 1.003 31 K CB 0.212 32.717 32.500 0.008 0.000 0.793 31 K HN -0.016 nan 8.250 nan 0.000 0.494 32 L N 0.682 121.920 121.223 0.026 0.000 2.400 32 L HA 0.141 4.481 4.340 -0.000 0.000 0.264 32 L C 0.511 177.404 176.870 0.038 0.000 1.061 32 L CA -0.323 54.532 54.840 0.026 0.000 0.799 32 L CB 0.590 42.661 42.059 0.021 0.000 1.240 32 L HN -0.021 nan 8.230 nan 0.000 0.461 33 N N 0.900 119.619 118.700 0.031 0.000 3.254 33 N HA 0.236 4.976 4.740 -0.000 0.000 0.308 33 N C -0.834 174.698 175.510 0.038 0.000 1.281 33 N CA -0.117 52.953 53.050 0.032 0.000 1.212 33 N CB -0.280 38.220 38.487 0.022 0.000 1.478 33 N HN 0.388 nan 8.380 nan 0.000 0.548 34 V N -1.610 118.339 119.914 0.058 0.000 3.040 34 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 34 V C -0.112 176.041 176.094 0.098 0.000 1.115 34 V CA -1.252 61.088 62.300 0.068 0.000 0.998 34 V CB 1.953 33.820 31.823 0.072 0.000 1.042 34 V HN 0.059 nan 8.190 nan 0.000 0.433 35 R N 1.572 122.117 120.500 0.075 0.000 2.540 35 R HA 0.733 5.073 4.340 -0.000 0.000 0.287 35 R C -1.301 175.062 176.300 0.105 0.000 0.980 35 R CA -0.466 55.659 56.100 0.042 0.000 0.966 35 R CB 1.807 32.099 30.300 -0.014 0.000 1.106 35 R HN 0.942 nan 8.270 nan 0.000 0.480 36 Y N -1.671 118.633 120.300 0.005 0.000 2.609 36 Y HA 0.592 5.142 4.550 -0.000 0.000 0.342 36 Y C -1.229 174.675 175.900 0.007 0.000 1.058 36 Y CA -1.265 56.839 58.100 0.007 0.000 1.055 36 Y CB 1.887 40.352 38.460 0.008 0.000 1.292 36 Y HN 0.556 nan 8.280 nan 0.000 0.476 37 E N 2.628 122.925 120.200 0.160 0.000 2.294 37 E HA 0.406 4.756 4.350 -0.000 0.000 0.272 37 E C -1.769 174.936 176.600 0.174 0.000 0.896 37 E CA -0.639 55.802 56.400 0.069 0.000 0.802 37 E CB 1.456 31.158 29.700 0.003 0.000 1.267 37 E HN 0.806 nan 8.360 nan 0.000 0.406 38 I N 3.679 124.369 120.570 0.200 0.000 2.517 38 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 38 I C 0.563 176.730 176.117 0.083 0.000 1.106 38 I CA 0.340 61.729 61.300 0.148 0.000 1.402 38 I CB 0.810 38.899 38.000 0.148 0.000 1.399 38 I HN 0.420 nan 8.210 nan 0.000 0.535 39 S N 4.781 120.521 115.700 0.066 0.000 2.726 39 S HA 0.754 5.224 4.470 -0.000 0.000 0.308 39 S C 0.204 174.829 174.600 0.040 0.000 1.115 39 S CA -0.536 57.692 58.200 0.046 0.000 0.965 39 S CB 1.617 64.840 63.200 0.040 0.000 1.145 39 S HN 0.683 nan 8.310 nan 0.000 0.532 43 T N 1.330 115.910 114.554 0.044 0.000 2.771 43 T HA 0.500 4.850 4.350 -0.000 0.000 0.291 43 T C 0.066 174.810 174.700 0.072 0.000 0.954 43 T CA -0.281 61.860 62.100 0.068 0.000 1.045 43 T CB 0.983 69.879 68.868 0.047 0.000 0.917 43 T HN 0.281 nan 8.240 nan 0.000 0.484 44 L N 4.098 125.375 121.223 0.089 0.000 2.371 44 L HA 0.550 4.890 4.340 -0.000 0.000 0.272 44 L C -0.025 176.902 176.870 0.095 0.000 1.124 44 L CA 0.017 54.900 54.840 0.071 0.000 0.816 44 L CB 0.355 42.446 42.059 0.054 0.000 1.129 44 L HN 0.533 nan 8.230 nan 0.000 0.448 45 L N 2.272 123.536 121.223 0.069 0.000 2.376 45 L HA 0.616 4.956 4.340 -0.000 0.000 0.258 45 L C -0.612 176.286 176.870 0.046 0.000 1.013 45 L CA -0.713 54.172 54.840 0.075 0.000 0.822 45 L CB 2.456 44.555 42.059 0.067 0.000 1.388 45 L HN 0.514 nan 8.230 nan 0.000 0.413 46 E N 0.952 121.179 120.200 0.045 0.000 2.275 46 E HA 0.762 5.112 4.350 -0.000 0.000 0.270 46 E C -1.311 175.306 176.600 0.028 0.000 0.882 46 E CA -0.678 55.737 56.400 0.027 0.000 0.758 46 E CB 2.767 32.476 29.700 0.016 0.000 1.195 46 E HN 0.643 nan 8.360 nan 0.000 0.419 47 A N 2.118 124.950 122.820 0.020 0.000 2.515 47 A HA 0.432 4.752 4.320 -0.000 0.000 0.296 47 A C 0.050 177.641 177.584 0.012 0.000 1.094 47 A CA -0.589 51.459 52.037 0.019 0.000 0.718 47 A CB 1.359 20.370 19.000 0.018 0.000 1.307 47 A HN 0.693 nan 8.150 nan 0.000 0.408 48 E N -0.357 119.849 120.200 0.011 0.000 2.385 48 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 48 E C -0.703 175.900 176.600 0.005 0.000 1.013 48 E CA 1.063 57.468 56.400 0.007 0.000 0.866 48 E CB 0.226 29.930 29.700 0.007 0.000 0.832 48 E HN 0.804 nan 8.360 nan 0.000 0.500 49 D N -2.526 117.878 120.400 0.006 0.000 2.623 49 D HA 0.117 4.757 4.640 -0.000 0.000 0.241 49 D C 0.335 176.636 176.300 0.003 0.000 1.241 49 D CA -0.677 53.325 54.000 0.003 0.000 0.788 49 D CB 0.501 41.303 40.800 0.003 0.000 1.413 49 D HN -0.212 nan 8.370 nan 0.000 0.429 50 L N 0.096 121.319 121.223 -0.000 0.000 2.131 50 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 50 L C 1.300 178.168 176.870 -0.003 0.000 1.092 50 L CA 1.283 56.122 54.840 -0.003 0.000 0.759 50 L CB -0.391 41.665 42.059 -0.005 0.000 0.903 50 L HN 0.522 nan 8.230 nan 0.000 0.435 51 D N -0.149 120.249 120.400 -0.002 0.000 2.092 51 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 51 D C 2.197 178.496 176.300 -0.000 0.000 0.994 51 D CA 1.070 55.069 54.000 -0.003 0.000 0.828 51 D CB -0.050 40.750 40.800 -0.001 0.000 0.963 51 D HN 0.209 nan 8.370 nan 0.000 0.450 52 E N 0.349 120.551 120.200 0.003 0.000 2.058 52 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 52 E C 1.337 177.942 176.600 0.007 0.000 0.997 52 E CA 0.008 56.412 56.400 0.007 0.000 0.801 52 E CB -0.588 29.118 29.700 0.011 0.000 0.746 52 E HN 0.188 nan 8.360 nan 0.000 0.450 56 A N 1.574 124.396 122.820 0.003 0.000 1.930 56 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 56 A C 2.311 179.896 177.584 0.002 0.000 1.175 56 A CA 1.819 53.859 52.037 0.004 0.000 0.627 56 A CB -0.495 18.511 19.000 0.010 0.000 0.815 56 A HN 0.060 nan 8.150 nan 0.000 0.443 57 V N 0.104 120.017 119.914 -0.000 0.000 2.358 57 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 57 V C 2.436 178.539 176.094 0.016 0.000 1.047 57 V CA 2.268 64.568 62.300 0.000 0.000 1.035 57 V CB -0.629 31.182 31.823 -0.019 0.000 0.658 57 V HN 0.525 nan 8.190 nan 0.000 0.452 58 K N 0.186 120.587 120.400 0.002 0.000 2.057 58 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 58 K C 2.327 178.961 176.600 0.057 0.000 1.049 58 K CA 1.464 57.760 56.287 0.016 0.000 0.931 58 K CB -0.418 32.079 32.500 -0.004 0.000 0.714 58 K HN 0.468 nan 8.250 nan 0.000 0.440 59 A N 1.512 124.351 122.820 0.032 0.000 1.902 59 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 59 A C 2.365 179.968 177.584 0.031 0.000 1.181 59 A CA 1.971 54.025 52.037 0.027 0.000 0.623 59 A CB -0.714 18.291 19.000 0.010 0.000 0.818 59 A HN 0.352 nan 8.150 nan 0.000 0.443 60 A N -1.025 121.812 122.820 0.029 0.000 1.877 60 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 60 A C 2.020 179.632 177.584 0.047 0.000 1.186 60 A CA 2.094 54.143 52.037 0.019 0.000 0.620 60 A CB -0.950 18.053 19.000 0.005 0.000 0.822 60 A HN 0.776 nan 8.150 nan 0.000 0.443 61 H N 0.073 119.131 119.070 -0.021 0.000 2.319 61 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 61 H C 2.003 177.326 175.328 -0.007 0.000 1.092 61 H CA 2.078 58.115 56.048 -0.020 0.000 1.302 61 H CB 0.051 29.796 29.762 -0.029 0.000 1.373 61 H HN 0.473 nan 8.280 nan 0.000 0.497 62 E N 0.189 120.448 120.200 0.098 0.000 2.110 62 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 62 E C 2.424 179.021 176.600 -0.005 0.000 0.988 62 E CA 0.848 57.272 56.400 0.041 0.000 0.804 62 E CB -0.409 29.329 29.700 0.064 0.000 0.745 62 E HN 0.645 nan 8.360 nan 0.000 0.458 63 A N 1.260 124.081 122.820 0.002 0.000 1.972 63 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 63 A C 2.576 180.171 177.584 0.017 0.000 1.169 63 A CA 1.218 53.258 52.037 0.005 0.000 0.635 63 A CB -0.529 18.473 19.000 0.003 0.000 0.810 63 A HN 0.127 nan 8.150 nan 0.000 0.446 64 V N -0.209 119.700 119.914 -0.009 0.000 2.453 64 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 64 V C 2.485 178.580 176.094 0.001 0.000 1.048 64 V CA 1.640 63.958 62.300 0.030 0.000 1.049 64 V CB -0.636 31.144 31.823 -0.073 0.000 0.672 64 V HN 0.553 nan 8.190 nan 0.000 0.457 65 L N -0.594 120.579 121.223 -0.083 0.000 2.056 65 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 65 L C 2.693 179.567 176.870 0.006 0.000 1.078 65 L CA 1.527 56.331 54.840 -0.061 0.000 0.749 65 L CB -0.543 41.469 42.059 -0.079 0.000 0.901 65 L HN 0.331 nan 8.230 nan 0.000 0.433 66 Q N -0.295 119.512 119.800 0.012 0.000 2.170 66 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 66 Q C 2.304 178.326 176.000 0.038 0.000 0.976 66 Q CA 1.369 57.185 55.803 0.021 0.000 0.858 66 Q CB -0.211 28.535 28.738 0.014 0.000 0.907 66 Q HN 0.552 nan 8.270 nan 0.000 0.433 67 A N 0.028 122.890 122.820 0.070 0.000 2.172 67 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 67 A C 1.596 179.256 177.584 0.127 0.000 1.154 67 A CA 1.389 53.474 52.037 0.081 0.000 0.701 67 A CB -0.239 18.842 19.000 0.136 0.000 0.789 67 A HN 0.517 nan 8.150 nan 0.000 0.465 68 G N -2.026 106.862 108.800 0.147 0.000 2.227 68 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.168 68 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.168 68 G C 0.374 175.354 174.900 0.133 0.000 1.006 68 G CA 0.365 45.545 45.100 0.133 0.000 0.684 68 G HN 0.938 nan 8.290 nan 0.000 0.489 69 S N 0.305 116.070 115.700 0.108 0.000 2.548 69 S HA 0.469 4.939 4.470 -0.000 0.000 0.277 69 S C 0.788 175.358 174.600 -0.049 0.000 1.315 69 S CA 0.124 58.290 58.200 -0.057 0.000 1.050 69 S CB 0.884 63.916 63.200 -0.280 0.000 0.918 69 S HN 0.166 nan 8.310 nan 0.000 0.497 70 D N 2.641 123.014 120.400 -0.045 0.000 2.339 70 D HA 0.156 4.796 4.640 -0.000 0.000 0.217 70 D C 0.448 176.728 176.300 -0.032 0.000 1.050 70 D CA 0.432 54.416 54.000 -0.027 0.000 0.856 70 D CB 0.188 40.981 40.800 -0.012 0.000 0.922 70 D HN 0.473 nan 8.370 nan 0.000 0.518 71 R N 0.426 120.891 120.500 -0.058 0.000 2.549 71 R HA 0.344 4.684 4.340 -0.000 0.000 0.291 71 R C -1.989 174.275 176.300 -0.058 0.000 1.164 71 R CA -0.323 55.756 56.100 -0.035 0.000 0.973 71 R CB 1.298 31.587 30.300 -0.019 0.000 1.210 71 R HN -0.263 nan 8.270 nan 0.000 0.422 72 V N 4.789 124.680 119.914 -0.039 0.000 2.448 72 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 72 V C -1.066 175.102 176.094 0.123 0.000 1.025 72 V CA -0.809 61.458 62.300 -0.056 0.000 0.859 72 V CB 1.534 33.169 31.823 -0.315 0.000 0.988 72 V HN 0.635 nan 8.190 nan 0.000 0.431 73 Y N 3.434 123.729 120.300 -0.009 0.000 2.417 73 Y HA 0.586 5.136 4.550 0.000 0.000 0.336 73 Y C 0.267 176.195 175.900 0.048 0.000 0.961 73 Y CA -0.185 57.932 58.100 0.027 0.000 1.215 73 Y CB 1.227 39.684 38.460 -0.004 0.000 1.120 73 Y HN 0.679 nan 8.280 nan 0.000 0.499 74 T N 4.598 119.013 114.554 -0.231 0.000 2.823 74 T HA 0.466 4.816 4.350 -0.000 0.000 0.279 74 T C -0.604 173.904 174.700 -0.321 0.000 0.998 74 T CA -0.539 61.467 62.100 -0.158 0.000 0.994 74 T CB 1.219 70.132 68.868 0.076 0.000 0.960 74 T HN 0.544 nan 8.240 nan 0.000 0.448 75 T N 3.404 117.838 114.554 -0.199 0.000 2.824 75 T HA 0.652 5.002 4.350 -0.000 0.000 0.282 75 T C -1.259 173.394 174.700 -0.079 0.000 0.993 75 T CA -0.580 61.423 62.100 -0.162 0.000 0.967 75 T CB 1.247 70.053 68.868 -0.103 0.000 0.960 75 T HN 0.358 nan 8.240 nan 0.000 0.441 76 L N 3.278 124.458 121.223 -0.071 0.000 2.409 76 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 76 L C -1.195 175.657 176.870 -0.031 0.000 0.980 76 L CA -0.418 54.396 54.840 -0.042 0.000 0.826 76 L CB 1.414 43.445 42.059 -0.047 0.000 1.268 76 L HN 0.464 nan 8.230 nan 0.000 0.407 77 K N 6.534 126.925 120.400 -0.015 0.000 2.323 77 K HA 0.646 4.966 4.320 -0.000 0.000 0.259 77 K C -1.277 175.320 176.600 -0.005 0.000 0.947 77 K CA -0.524 55.758 56.287 -0.009 0.000 0.819 77 K CB 2.128 34.628 32.500 -0.001 0.000 1.109 77 K HN 0.542 nan 8.250 nan 0.000 0.429 78 I N 1.767 122.333 120.570 -0.006 0.000 2.436 78 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 78 I C -0.772 175.344 176.117 -0.001 0.000 1.010 78 I CA -0.742 60.556 61.300 -0.003 0.000 1.098 78 I CB 1.803 39.799 38.000 -0.007 0.000 1.266 78 I HN 0.508 nan 8.210 nan 0.000 0.434 79 D N 5.466 125.867 120.400 0.002 0.000 2.472 79 D HA 0.169 4.809 4.640 -0.000 0.000 0.234 79 D C -1.020 175.281 176.300 0.002 0.000 1.088 79 D CA -0.220 53.781 54.000 0.002 0.000 0.882 79 D CB 0.897 41.699 40.800 0.004 0.000 1.037 79 D HN 0.321 nan 8.370 nan 0.000 0.520 80 D N 3.046 123.446 120.400 0.000 0.000 2.454 80 D HA 0.191 4.831 4.640 -0.000 0.000 0.225 80 D C -0.654 175.646 176.300 0.000 0.000 1.081 80 D CA -0.497 53.503 54.000 0.000 0.000 0.864 80 D CB 0.370 41.169 40.800 -0.001 0.000 1.040 80 D HN 0.238 nan 8.370 nan 0.000 0.517 81 R N 3.392 123.892 120.500 0.001 0.000 2.265 81 R HA 0.310 4.650 4.340 -0.000 0.000 0.328 81 R C 0.717 177.017 176.300 0.000 0.000 0.969 81 R CA -0.573 55.527 56.100 0.001 0.000 0.832 81 R CB 0.627 30.927 30.300 0.001 0.000 1.139 81 R HN 0.182 nan 8.270 nan 0.000 0.457 82 R N 1.774 122.274 120.500 0.000 0.000 2.290 82 R HA 0.004 4.344 4.340 -0.000 0.000 0.197 82 R C 0.208 176.508 176.300 -0.000 0.000 0.913 82 R CA 0.444 56.544 56.100 -0.000 0.000 1.040 82 R CB 0.306 30.605 30.300 -0.000 0.000 0.992 82 R HN 0.670 nan 8.270 nan 0.000 0.500 83 D N -0.449 119.951 120.400 0.000 0.000 2.342 83 D HA 0.228 4.868 4.640 -0.000 0.000 0.221 83 D C -0.095 176.205 176.300 0.000 0.000 1.101 83 D CA -0.172 53.828 54.000 0.000 0.000 0.837 83 D CB 0.441 41.241 40.800 -0.000 0.000 0.938 83 D HN 0.025 nan 8.370 nan 0.000 0.508 84 A N -0.089 122.731 122.820 0.000 0.000 2.594 84 A HA 0.436 4.756 4.320 -0.000 0.000 0.296 84 A C -1.950 175.634 177.584 0.000 0.000 1.056 84 A CA -0.931 51.106 52.037 0.000 0.000 0.693 84 A CB 1.105 20.105 19.000 0.000 0.000 1.278 84 A HN -0.062 nan 8.150 nan 0.000 0.408 85 D N 2.034 122.434 120.400 0.000 0.000 2.359 85 D HA 0.487 5.127 4.640 -0.000 0.000 0.230 85 D C -0.400 175.900 176.300 0.000 0.000 1.118 85 D CA 0.178 54.178 54.000 0.000 0.000 0.844 85 D CB 0.788 41.588 40.800 -0.000 0.000 1.059 85 D HN 0.343 nan 8.370 nan 0.000 0.493 86 R N 1.771 122.271 120.500 0.001 0.000 2.473 86 R HA 0.505 4.845 4.340 -0.000 0.000 0.303 86 R C 0.304 176.605 176.300 0.001 0.000 1.002 86 R CA -0.711 55.390 56.100 0.001 0.000 0.884 86 R CB 2.049 32.350 30.300 0.001 0.000 1.173 86 R HN 0.418 nan 8.270 nan 0.000 0.464 87 G N 1.181 109.981 108.800 -0.000 0.000 2.557 87 G HA2 0.311 4.271 3.960 -0.000 0.000 0.292 87 G HA3 0.311 4.271 3.960 -0.000 0.000 0.292 87 G C 1.185 176.085 174.900 0.001 0.000 1.237 87 G CA -0.677 44.422 45.100 -0.000 0.000 0.978 87 G HN 0.455 nan 8.290 nan 0.000 0.498 88 L N -0.558 120.665 121.223 0.001 0.000 2.013 88 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 88 L C 3.060 179.930 176.870 0.000 0.000 1.073 88 L CA 1.647 56.489 54.840 0.002 0.000 0.753 88 L CB -0.358 41.703 42.059 0.003 0.000 0.890 88 L HN 0.608 nan 8.230 nan 0.000 0.432 89 R N 0.214 120.712 120.500 -0.004 0.000 2.073 89 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 89 R C 1.946 178.244 176.300 -0.003 0.000 1.134 89 R CA 2.008 58.105 56.100 -0.004 0.000 0.952 89 R CB -0.281 30.014 30.300 -0.008 0.000 0.850 89 R HN 0.381 nan 8.270 nan 0.000 0.433 90 D N 0.634 121.032 120.400 -0.002 0.000 2.133 90 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 90 D C 1.792 178.092 176.300 -0.000 0.000 0.997 90 D CA 1.503 55.502 54.000 -0.001 0.000 0.840 90 D CB -0.095 40.704 40.800 -0.001 0.000 0.947 90 D HN 0.355 nan 8.370 nan 0.000 0.452 91 K N 0.393 120.793 120.400 0.001 0.000 2.097 91 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 91 K C 2.267 178.868 176.600 0.002 0.000 1.050 91 K CA 0.459 56.747 56.287 0.002 0.000 0.938 91 K CB -0.008 32.494 32.500 0.003 0.000 0.718 91 K HN -0.009 nan 8.250 nan 0.000 0.442 92 V N 1.969 121.884 119.914 0.002 0.000 2.307 92 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 92 V C 2.140 178.235 176.094 0.001 0.000 1.045 92 V CA 1.698 63.999 62.300 0.002 0.000 1.024 92 V CB -0.331 31.493 31.823 0.002 0.000 0.651 92 V HN 0.273 nan 8.190 nan 0.000 0.449 93 E N 0.132 120.332 120.200 0.000 0.000 2.153 93 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 93 E C 2.445 179.045 176.600 0.000 0.000 0.988 93 E CA 1.370 57.770 56.400 -0.000 0.000 0.811 93 E CB -0.391 29.308 29.700 -0.001 0.000 0.746 93 E HN 0.534 nan 8.360 nan 0.000 0.466 94 S N 0.408 116.108 115.700 0.001 0.000 2.383 94 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 94 S C 2.216 176.816 174.600 0.001 0.000 1.026 94 S CA 0.879 59.080 58.200 0.001 0.000 0.981 94 S CB -0.055 63.146 63.200 0.001 0.000 0.818 94 S HN 0.062 nan 8.310 nan 0.000 0.472 95 V N 1.855 121.770 119.914 0.002 0.000 2.323 95 V HA -0.132 3.988 4.120 -0.000 0.000 0.244 95 V C 2.251 178.346 176.094 0.002 0.000 1.041 95 V CA 1.490 63.791 62.300 0.002 0.000 1.025 95 V CB -0.501 31.324 31.823 0.003 0.000 0.656 95 V HN 0.398 nan 8.190 nan 0.000 0.451 96 K N -0.156 120.245 120.400 0.002 0.000 2.063 96 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 96 K C 2.283 178.884 176.600 0.001 0.000 1.048 96 K CA 1.475 57.763 56.287 0.002 0.000 0.928 96 K CB -0.261 32.239 32.500 0.001 0.000 0.713 96 K HN 0.358 nan 8.250 nan 0.000 0.442 97 E N 1.282 121.482 120.200 0.001 0.000 2.160 97 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 97 E C 1.350 177.951 176.600 0.001 0.000 0.991 97 E CA 1.243 57.644 56.400 0.001 0.000 0.810 97 E CB 0.236 29.937 29.700 0.000 0.000 0.742 97 E HN 0.064 nan 8.360 nan 0.000 0.466 98 K N 0.137 120.538 120.400 0.001 0.000 2.426 98 K HA 0.161 4.481 4.320 -0.000 0.000 0.193 98 K C 1.209 177.810 176.600 0.001 0.000 1.028 98 K CA -0.010 56.278 56.287 0.001 0.000 1.047 98 K CB 0.282 32.782 32.500 0.001 0.000 0.821 98 K HN 0.224 nan 8.250 nan 0.000 0.513 99 I N 0.000 120.571 120.570 0.001 0.000 2.984 99 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 99 I CA 0.000 61.301 61.300 0.002 0.000 1.566 99 I CB 0.000 38.001 38.000 0.002 0.000 1.214 99 I HN 0.000 nan 8.210 nan 0.000 0.494