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 3kuy_1_C DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.590 177.584 0.010 0.000 1.274 14 A CA 0.000 52.043 52.037 0.009 0.000 0.836 14 A CB 0.000 19.005 19.000 0.009 0.000 0.831 15 K N 1.328 121.735 120.400 0.013 0.000 2.422 15 K HA 0.686 5.007 4.320 0.002 0.000 0.251 15 K C 0.038 176.648 176.600 0.018 0.000 0.933 15 K CA -0.476 55.819 56.287 0.014 0.000 0.798 15 K CB 2.324 34.832 32.500 0.013 0.000 1.238 15 K HN 0.914 nan 8.250 nan 0.000 0.428 16 T N -0.666 113.900 114.554 0.019 0.000 2.913 16 T HA 0.180 4.531 4.350 0.002 0.000 0.297 16 T C 1.046 175.763 174.700 0.028 0.000 1.029 16 T CA -0.428 61.687 62.100 0.025 0.000 1.104 16 T CB 0.928 69.810 68.868 0.024 0.000 0.964 16 T HN 0.543 nan 8.240 nan 0.000 0.532 17 R N 1.494 122.015 120.500 0.035 0.000 2.237 17 R HA -0.037 4.304 4.340 0.002 0.000 0.219 17 R C 2.578 178.899 176.300 0.035 0.000 1.080 17 R CA 0.905 57.026 56.100 0.036 0.000 0.995 17 R CB -0.361 29.967 30.300 0.047 0.000 0.875 17 R HN 0.651 nan 8.270 nan 0.000 0.462 18 S N 0.752 116.476 115.700 0.040 0.000 2.338 18 S HA -0.147 4.324 4.470 0.002 0.000 0.218 18 S C 2.154 176.774 174.600 0.034 0.000 1.032 18 S CA 1.730 59.957 58.200 0.045 0.000 0.999 18 S CB -0.180 63.051 63.200 0.051 0.000 0.905 18 S HN 0.488 nan 8.310 nan 0.000 0.439 19 S N 2.344 118.061 115.700 0.028 0.000 2.370 19 S HA -0.148 4.323 4.470 0.002 0.000 0.226 19 S C 1.780 176.390 174.600 0.016 0.000 1.033 19 S CA 1.015 59.228 58.200 0.021 0.000 1.011 19 S CB -0.547 62.663 63.200 0.017 0.000 0.852 19 S HN 0.375 nan 8.310 nan 0.000 0.457 20 R N 1.500 122.010 120.500 0.016 0.000 2.139 20 R HA 0.008 4.350 4.340 0.002 0.000 0.243 20 R C 2.210 178.514 176.300 0.007 0.000 1.145 20 R CA 1.379 57.486 56.100 0.012 0.000 0.976 20 R CB -0.500 29.809 30.300 0.015 0.000 0.866 20 R HN 0.616 nan 8.270 nan 0.000 0.449 21 A N -0.493 122.332 122.820 0.009 0.000 2.348 21 A HA 0.296 4.618 4.320 0.002 0.000 0.224 21 A C 1.012 178.594 177.584 -0.004 0.000 1.227 21 A CA 0.451 52.487 52.037 -0.002 0.000 0.885 21 A CB 0.445 19.444 19.000 -0.002 0.000 0.933 21 A HN 0.357 nan 8.150 nan 0.000 0.506 22 G N -0.144 108.660 108.800 0.007 0.000 2.298 22 G HA2 -0.187 3.775 3.960 0.002 0.000 0.287 22 G HA3 -0.187 3.775 3.960 0.002 0.000 0.287 22 G C -0.243 174.668 174.900 0.018 0.000 1.075 22 G CA 0.531 45.636 45.100 0.009 0.000 0.960 22 G HN 0.496 nan 8.290 nan 0.000 0.502 23 L N -0.895 120.349 121.223 0.036 0.000 2.354 23 L HA 0.456 4.797 4.340 0.002 0.000 0.269 23 L C 1.199 178.126 176.870 0.094 0.000 1.005 23 L CA -1.314 53.564 54.840 0.064 0.000 0.819 23 L CB 1.662 43.765 42.059 0.072 0.000 1.311 23 L HN 0.012 nan 8.230 nan 0.000 0.423 24 Q N 0.982 120.867 119.800 0.143 0.000 2.163 24 Q HA 0.124 4.465 4.340 0.002 0.000 0.198 24 Q C 0.078 176.191 176.000 0.189 0.000 0.954 24 Q CA 0.973 56.870 55.803 0.157 0.000 0.851 24 Q CB 0.081 28.933 28.738 0.190 0.000 0.928 24 Q HN 0.354 nan 8.270 nan 0.000 0.459 25 F N 2.972 122.930 119.950 0.014 0.000 2.459 25 F HA 0.150 4.678 4.527 0.002 0.000 0.346 25 F C -1.658 174.153 175.800 0.019 0.000 1.128 25 F CA -2.393 55.618 58.000 0.017 0.000 1.268 25 F CB 0.400 39.412 39.000 0.020 0.000 1.161 25 F HN -0.085 nan 8.300 nan 0.000 0.583 26 P HA 0.082 nan 4.420 nan 0.000 0.277 26 P C 0.609 177.967 177.300 0.097 0.000 1.354 26 P CA 0.129 63.261 63.100 0.053 0.000 0.891 26 P CB 0.852 32.547 31.700 -0.008 0.000 1.058 27 V N 4.233 124.205 119.914 0.097 0.000 2.332 27 V HA -0.220 3.902 4.120 0.002 0.000 0.248 27 V C 2.743 178.904 176.094 0.111 0.000 1.055 27 V CA 2.774 65.130 62.300 0.093 0.000 1.038 27 V CB -1.580 30.284 31.823 0.069 0.000 0.651 27 V HN 0.586 nan 8.190 nan 0.000 0.450 28 G N -0.132 108.728 108.800 0.100 0.000 2.491 28 G HA2 -0.367 3.594 3.960 0.002 0.000 0.218 28 G HA3 -0.367 3.594 3.960 0.002 0.000 0.218 28 G C 1.665 176.631 174.900 0.110 0.000 1.180 28 G CA 1.243 46.409 45.100 0.110 0.000 0.774 28 G HN 0.457 nan 8.290 nan 0.000 0.562 29 R N -0.139 120.408 120.500 0.079 0.000 2.083 29 R HA -0.030 4.312 4.340 0.002 0.000 0.237 29 R C 2.640 178.998 176.300 0.096 0.000 1.137 29 R CA 1.662 57.802 56.100 0.067 0.000 0.951 29 R CB -0.742 29.581 30.300 0.038 0.000 0.851 29 R HN 0.216 nan 8.270 nan 0.000 0.434 30 V N 0.407 120.389 119.914 0.114 0.000 2.427 30 V HA -0.235 3.886 4.120 0.002 0.000 0.248 30 V C 2.267 178.457 176.094 0.159 0.000 1.051 30 V CA 2.062 64.435 62.300 0.122 0.000 1.048 30 V CB -0.799 31.096 31.823 0.120 0.000 0.666 30 V HN 0.488 nan 8.190 nan 0.000 0.456 31 H N 0.755 119.855 119.070 0.051 0.000 2.352 31 H HA -0.166 4.391 4.556 0.002 0.000 0.299 31 H C 2.473 177.831 175.328 0.050 0.000 1.097 31 H CA 2.366 58.441 56.048 0.046 0.000 1.311 31 H CB -0.133 29.653 29.762 0.040 0.000 1.377 31 H HN 0.303 nan 8.280 nan 0.000 0.504 32 R N -0.006 120.577 120.500 0.137 0.000 2.062 32 R HA -0.076 4.266 4.340 0.002 0.000 0.231 32 R C 2.621 178.974 176.300 0.087 0.000 1.136 32 R CA 1.408 57.537 56.100 0.049 0.000 0.948 32 R CB -0.269 30.050 30.300 0.031 0.000 0.845 32 R HN 0.308 nan 8.270 nan 0.000 0.430 33 L N 0.876 122.165 121.223 0.110 0.000 2.127 33 L HA -0.197 4.144 4.340 0.002 0.000 0.211 33 L C 2.410 179.402 176.870 0.203 0.000 1.089 33 L CA 0.980 55.899 54.840 0.130 0.000 0.757 33 L CB -0.351 41.779 42.059 0.119 0.000 0.899 33 L HN 0.280 nan 8.230 nan 0.000 0.434 34 L N -0.783 120.560 121.223 0.201 0.000 2.093 34 L HA -0.165 4.177 4.340 0.002 0.000 0.208 34 L C 2.868 179.913 176.870 0.292 0.000 1.085 34 L CA 1.120 56.117 54.840 0.262 0.000 0.755 34 L CB -0.395 41.761 42.059 0.161 0.000 0.904 34 L HN 0.209 nan 8.230 nan 0.000 0.435 35 R N 0.546 121.152 120.500 0.178 0.000 2.066 35 R HA -0.175 4.166 4.340 0.002 0.000 0.232 35 R C 2.251 178.596 176.300 0.075 0.000 1.131 35 R CA 1.599 57.762 56.100 0.105 0.000 0.955 35 R CB -0.274 30.044 30.300 0.031 0.000 0.851 35 R HN 0.393 nan 8.270 nan 0.000 0.432 36 K N 0.100 120.543 120.400 0.071 0.000 2.365 36 K HA 0.006 4.327 4.320 0.002 0.000 0.197 36 K C 1.550 178.144 176.600 -0.009 0.000 1.042 36 K CA 1.352 57.656 56.287 0.028 0.000 0.987 36 K CB 0.262 32.779 32.500 0.029 0.000 0.779 36 K HN 0.134 nan 8.250 nan 0.000 0.484 37 G N 1.110 109.915 108.800 0.008 0.000 3.141 37 G HA2 -0.051 3.910 3.960 0.002 0.000 0.218 37 G HA3 -0.051 3.910 3.960 0.002 0.000 0.218 37 G C -0.610 173.910 174.900 -0.634 0.000 1.170 37 G CA -0.438 44.513 45.100 -0.248 0.000 0.769 37 G HN 0.498 nan 8.290 nan 0.000 0.546 38 N N -0.995 117.541 118.700 -0.274 0.000 2.642 38 N HA -0.221 4.520 4.740 0.002 0.000 0.269 38 N C 0.096 175.432 175.510 -0.291 0.000 1.073 38 N CA 0.447 53.372 53.050 -0.208 0.000 0.748 38 N CB -0.921 37.464 38.487 -0.169 0.000 0.894 38 N HN 0.552 nan 8.380 nan 0.000 0.548 39 Y N -0.847 119.463 120.300 0.016 0.000 2.524 39 Y HA 0.527 5.078 4.550 0.001 0.000 0.270 39 Y C 1.293 177.199 175.900 0.010 0.000 1.094 39 Y CA 0.574 58.681 58.100 0.013 0.000 1.276 39 Y CB 0.688 39.157 38.460 0.016 0.000 1.130 39 Y HN 0.457 nan 8.280 nan 0.000 0.536 40 A N -0.767 122.143 122.820 0.150 0.000 2.586 40 A HA 0.426 4.747 4.320 0.002 0.000 0.290 40 A C 0.162 177.784 177.584 0.064 0.000 1.086 40 A CA -0.635 51.454 52.037 0.087 0.000 0.665 40 A CB 0.722 19.772 19.000 0.083 0.000 1.279 40 A HN -0.075 nan 8.150 nan 0.000 0.423 41 E N 0.472 120.698 120.200 0.043 0.000 2.038 41 E HA -0.104 4.247 4.350 0.002 0.000 0.195 41 E C 0.361 176.986 176.600 0.042 0.000 1.000 41 E CA 1.284 57.703 56.400 0.033 0.000 0.803 41 E CB -0.055 29.659 29.700 0.024 0.000 0.750 41 E HN 0.542 nan 8.360 nan 0.000 0.448 42 R N -0.193 120.335 120.500 0.047 0.000 2.778 42 R HA 0.568 4.909 4.340 0.002 0.000 0.277 42 R C -0.859 175.485 176.300 0.074 0.000 0.977 42 R CA -0.610 55.523 56.100 0.055 0.000 0.950 42 R CB 2.400 32.725 30.300 0.043 0.000 1.165 42 R HN -0.170 nan 8.270 nan 0.000 0.474 43 V N 1.679 121.656 119.914 0.105 0.000 2.447 43 V HA 0.314 4.435 4.120 0.002 0.000 0.292 43 V C 0.499 176.665 176.094 0.119 0.000 1.021 43 V CA -0.883 61.492 62.300 0.125 0.000 0.850 43 V CB 1.592 33.540 31.823 0.208 0.000 1.005 43 V HN 0.991 nan 8.190 nan 0.000 0.426 44 G N 3.051 111.875 108.800 0.041 0.000 2.630 44 G HA2 0.336 4.298 3.960 0.002 0.000 0.236 44 G HA3 0.336 4.298 3.960 0.002 0.000 0.236 44 G C 1.049 175.914 174.900 -0.058 0.000 1.248 44 G CA 0.301 45.408 45.100 0.010 0.000 0.844 44 G HN 1.066 nan 8.290 nan 0.000 0.588 45 A N 0.905 123.701 122.820 -0.041 0.000 2.119 45 A HA 0.219 4.540 4.320 0.002 0.000 0.216 45 A C 2.446 179.965 177.584 -0.108 0.000 1.152 45 A CA 1.718 53.698 52.037 -0.095 0.000 0.708 45 A CB -0.320 18.683 19.000 0.005 0.000 0.805 45 A HN 0.940 nan 8.150 nan 0.000 0.460 46 G N -0.270 108.496 108.800 -0.056 0.000 2.394 46 G HA2 0.098 4.060 3.960 0.002 0.000 0.215 46 G HA3 0.098 4.060 3.960 0.002 0.000 0.215 46 G C 1.734 176.627 174.900 -0.013 0.000 1.165 46 G CA 1.125 46.216 45.100 -0.015 0.000 0.784 46 G HN 0.669 nan 8.290 nan 0.000 0.535 47 A N 2.048 124.830 122.820 -0.064 0.000 1.881 47 A HA -0.115 4.207 4.320 0.002 0.000 0.219 47 A C 0.971 178.523 177.584 -0.053 0.000 1.215 47 A CA 2.475 54.468 52.037 -0.074 0.000 0.648 47 A CB -1.424 17.517 19.000 -0.099 0.000 0.832 47 A HN 0.432 nan 8.150 nan 0.000 0.455 48 P HA -0.034 nan 4.420 nan 0.000 0.221 48 P C 1.615 178.913 177.300 -0.003 0.000 1.150 48 P CA 1.177 64.231 63.100 -0.077 0.000 0.800 48 P CB -0.221 31.376 31.700 -0.172 0.000 0.787 49 V N -0.698 119.209 119.914 -0.011 0.000 2.295 49 V HA -0.250 3.871 4.120 0.002 0.000 0.246 49 V C 2.567 178.694 176.094 0.055 0.000 1.049 49 V CA 1.788 64.100 62.300 0.019 0.000 1.024 49 V CB -1.346 30.480 31.823 0.005 0.000 0.648 49 V HN 0.023 nan 8.190 nan 0.000 0.447 50 Y N -0.375 119.893 120.300 -0.053 0.000 2.200 50 Y HA -0.212 4.339 4.550 0.001 0.000 0.290 50 Y C 2.306 178.177 175.900 -0.049 0.000 1.137 50 Y CA 1.612 59.681 58.100 -0.051 0.000 1.163 50 Y CB 0.104 38.532 38.460 -0.055 0.000 0.988 50 Y HN 0.245 nan 8.280 nan 0.000 0.518 51 L N 0.570 121.932 121.223 0.231 0.000 2.056 51 L HA -0.060 4.281 4.340 0.002 0.000 0.207 51 L C 2.400 179.312 176.870 0.070 0.000 1.078 51 L CA 2.069 56.987 54.840 0.130 0.000 0.749 51 L CB -1.184 40.899 42.059 0.040 0.000 0.901 51 L HN 0.211 nan 8.230 nan 0.000 0.433 52 A N -0.486 122.374 122.820 0.068 0.000 1.972 52 A HA -0.084 4.238 4.320 0.002 0.000 0.219 52 A C 2.423 179.977 177.584 -0.050 0.000 1.169 52 A CA 1.690 53.769 52.037 0.071 0.000 0.635 52 A CB -1.044 18.039 19.000 0.139 0.000 0.810 52 A HN 0.595 nan 8.150 nan 0.000 0.446 53 A N -0.408 122.385 122.820 -0.044 0.000 1.845 53 A HA -0.022 4.299 4.320 0.002 0.000 0.215 53 A C 2.201 179.723 177.584 -0.104 0.000 1.195 53 A CA 1.817 53.791 52.037 -0.105 0.000 0.616 53 A CB -1.130 17.765 19.000 -0.175 0.000 0.832 53 A HN 0.433 nan 8.150 nan 0.000 0.443 54 V N 0.306 120.198 119.914 -0.036 0.000 2.332 54 V HA -0.286 3.835 4.120 0.002 0.000 0.248 54 V C 2.575 178.658 176.094 -0.018 0.000 1.055 54 V CA 2.042 64.368 62.300 0.043 0.000 1.038 54 V CB -0.857 31.038 31.823 0.121 0.000 0.651 54 V HN 0.546 nan 8.190 nan 0.000 0.450 55 L N -0.368 120.777 121.223 -0.130 0.000 2.083 55 L HA -0.196 4.145 4.340 0.002 0.000 0.209 55 L C 2.576 179.064 176.870 -0.637 0.000 1.083 55 L CA 1.883 56.564 54.840 -0.265 0.000 0.752 55 L CB -0.459 41.503 42.059 -0.161 0.000 0.899 55 L HN 0.430 nan 8.230 nan 0.000 0.433 56 E N -0.555 119.153 120.200 -0.820 0.000 2.112 56 E HA -0.249 4.102 4.350 0.002 0.000 0.190 56 E C 2.159 178.562 176.600 -0.329 0.000 0.979 56 E CA 0.813 56.662 56.400 -0.918 0.000 0.814 56 E CB -0.068 29.286 29.700 -0.577 0.000 0.762 56 E HN 0.451 nan 8.360 nan 0.000 0.460 57 Y N 1.154 121.288 120.300 -0.276 0.000 2.145 57 Y HA -0.178 4.373 4.550 0.002 0.000 0.286 57 Y C 1.765 177.590 175.900 -0.125 0.000 1.145 57 Y CA 1.530 59.535 58.100 -0.158 0.000 1.148 57 Y CB -0.354 38.030 38.460 -0.126 0.000 0.981 57 Y HN 0.009 nan 8.280 nan 0.000 0.507 58 L N -0.111 120.870 121.223 -0.403 0.000 2.017 58 L HA -0.209 4.132 4.340 0.002 0.000 0.208 58 L C 2.800 179.493 176.870 -0.295 0.000 1.073 58 L CA 2.083 56.661 54.840 -0.438 0.000 0.745 58 L CB -1.054 40.887 42.059 -0.197 0.000 0.894 58 L HN 0.425 nan 8.230 nan 0.000 0.432 59 T N -1.327 113.102 114.554 -0.207 0.000 2.881 59 T HA -0.134 4.218 4.350 0.002 0.000 0.270 59 T C 1.839 176.488 174.700 -0.084 0.000 1.068 59 T CA 1.152 63.200 62.100 -0.087 0.000 1.131 59 T CB -0.065 68.834 68.868 0.053 0.000 0.871 59 T HN 0.337 nan 8.240 nan 0.000 0.479 60 A N 1.294 124.034 122.820 -0.133 0.000 1.873 60 A HA -0.013 4.308 4.320 0.002 0.000 0.215 60 A C 2.250 179.758 177.584 -0.126 0.000 1.186 60 A CA 2.053 54.034 52.037 -0.093 0.000 0.616 60 A CB -1.023 17.936 19.000 -0.068 0.000 0.823 60 A HN 0.640 nan 8.150 nan 0.000 0.442 61 E N 0.140 120.192 120.200 -0.247 0.000 2.038 61 E HA -0.196 4.155 4.350 0.002 0.000 0.195 61 E C 1.749 178.269 176.600 -0.133 0.000 1.000 61 E CA 1.708 57.971 56.400 -0.228 0.000 0.803 61 E CB -0.398 29.058 29.700 -0.406 0.000 0.750 61 E HN 0.584 nan 8.360 nan 0.000 0.448 62 I N -0.374 120.120 120.570 -0.127 0.000 2.315 62 I HA -0.197 3.974 4.170 0.002 0.000 0.248 62 I C 1.962 178.057 176.117 -0.036 0.000 1.117 62 I CA 0.835 62.094 61.300 -0.069 0.000 1.404 62 I CB 0.054 38.020 38.000 -0.057 0.000 1.071 62 I HN 0.190 nan 8.210 nan 0.000 0.419 63 L N 0.406 121.610 121.223 -0.032 0.000 2.093 63 L HA -0.204 4.138 4.340 0.002 0.000 0.208 63 L C 2.475 179.335 176.870 -0.018 0.000 1.085 63 L CA 1.174 56.007 54.840 -0.011 0.000 0.755 63 L CB -0.615 41.446 42.059 0.003 0.000 0.904 63 L HN 0.267 nan 8.230 nan 0.000 0.435 64 E N 1.011 121.193 120.200 -0.029 0.000 2.023 64 E HA -0.231 4.121 4.350 0.002 0.000 0.196 64 E C 2.132 178.717 176.600 -0.025 0.000 1.003 64 E CA 1.713 58.097 56.400 -0.026 0.000 0.809 64 E CB -0.377 29.305 29.700 -0.030 0.000 0.755 64 E HN 0.354 nan 8.360 nan 0.000 0.449 65 L N -0.136 121.071 121.223 -0.027 0.000 2.131 65 L HA -0.110 4.232 4.340 0.002 0.000 0.210 65 L C 2.510 179.373 176.870 -0.012 0.000 1.092 65 L CA 1.067 55.895 54.840 -0.020 0.000 0.759 65 L CB -0.539 41.508 42.059 -0.020 0.000 0.903 65 L HN 0.226 nan 8.230 nan 0.000 0.435 66 A N 0.323 123.140 122.820 -0.005 0.000 1.930 66 A HA -0.070 4.252 4.320 0.002 0.000 0.217 66 A C 2.431 179.998 177.584 -0.029 0.000 1.175 66 A CA 1.489 53.535 52.037 0.016 0.000 0.627 66 A CB -1.165 17.857 19.000 0.037 0.000 0.815 66 A HN 0.416 nan 8.150 nan 0.000 0.443 67 G N 0.199 108.975 108.800 -0.039 0.000 2.442 67 G HA2 -0.276 3.686 3.960 0.002 0.000 0.219 67 G HA3 -0.276 3.686 3.960 0.002 0.000 0.219 67 G C 1.365 176.211 174.900 -0.089 0.000 1.141 67 G CA 1.151 46.211 45.100 -0.067 0.000 0.763 67 G HN 0.539 nan 8.290 nan 0.000 0.554 68 N N 1.324 119.987 118.700 -0.062 0.000 2.142 68 N HA -0.033 4.708 4.740 0.002 0.000 0.186 68 N C 2.497 177.961 175.510 -0.077 0.000 1.023 68 N CA 1.256 54.272 53.050 -0.057 0.000 0.852 68 N CB -0.664 37.803 38.487 -0.033 0.000 0.998 68 N HN 0.303 nan 8.380 nan 0.000 0.424 69 A N 1.152 123.928 122.820 -0.074 0.000 1.908 69 A HA -0.026 4.295 4.320 0.002 0.000 0.218 69 A C 2.372 179.811 177.584 -0.242 0.000 1.181 69 A CA 2.082 54.078 52.037 -0.068 0.000 0.627 69 A CB -0.966 18.052 19.000 0.031 0.000 0.818 69 A HN 0.316 nan 8.150 nan 0.000 0.445 70 A N -0.421 122.090 122.820 -0.516 0.000 1.908 70 A HA -0.206 4.115 4.320 0.002 0.000 0.218 70 A C 2.278 179.671 177.584 -0.318 0.000 1.181 70 A CA 1.895 53.450 52.037 -0.804 0.000 0.627 70 A CB -0.500 18.121 19.000 -0.632 0.000 0.818 70 A HN 0.580 nan 8.150 nan 0.000 0.445 71 R N -0.460 119.928 120.500 -0.186 0.000 2.075 71 R HA -0.131 4.210 4.340 0.002 0.000 0.232 71 R C 1.017 177.275 176.300 -0.070 0.000 1.126 71 R CA 1.536 57.576 56.100 -0.101 0.000 0.963 71 R CB -0.352 29.907 30.300 -0.070 0.000 0.858 71 R HN 0.365 nan 8.270 nan 0.000 0.435 72 D N 0.297 120.659 120.400 -0.063 0.000 2.389 72 D HA -0.116 4.525 4.640 0.002 0.000 0.221 72 D C 0.394 176.686 176.300 -0.014 0.000 0.974 72 D CA 0.930 54.912 54.000 -0.030 0.000 0.923 72 D CB -0.075 40.714 40.800 -0.018 0.000 0.892 72 D HN 0.359 nan 8.370 nan 0.000 0.518 73 N N -0.142 118.545 118.700 -0.022 0.000 2.197 73 N HA 0.049 4.790 4.740 0.002 0.000 0.228 73 N C -0.194 175.324 175.510 0.014 0.000 1.212 73 N CA -0.083 52.978 53.050 0.019 0.000 0.883 73 N CB 1.060 39.598 38.487 0.085 0.000 1.107 73 N HN -0.051 nan 8.380 nan 0.000 0.519 74 K N 0.622 121.015 120.400 -0.011 0.000 3.160 74 K HA -0.165 4.157 4.320 0.002 0.000 0.280 74 K C -0.604 175.994 176.600 -0.003 0.000 1.154 74 K CA 1.011 57.294 56.287 -0.007 0.000 0.822 74 K CB -0.608 31.894 32.500 0.003 0.000 1.239 74 K HN 0.192 nan 8.250 nan 0.000 0.489 75 K N -1.104 119.285 120.400 -0.018 0.000 2.238 75 K HA 0.398 4.719 4.320 0.002 0.000 0.239 75 K C 0.712 177.287 176.600 -0.042 0.000 0.987 75 K CA -0.662 55.623 56.287 -0.002 0.000 0.857 75 K CB 1.729 34.268 32.500 0.065 0.000 1.154 75 K HN -0.123 nan 8.250 nan 0.000 0.439 76 T N -0.044 114.502 114.554 -0.013 0.000 2.954 76 T HA 0.084 4.435 4.350 0.002 0.000 0.252 76 T C 0.257 174.953 174.700 -0.006 0.000 0.983 76 T CA 0.132 62.221 62.100 -0.019 0.000 0.941 76 T CB 0.426 69.290 68.868 -0.005 0.000 1.141 76 T HN 0.303 nan 8.240 nan 0.000 0.500 77 R N 1.791 122.308 120.500 0.028 0.000 2.295 77 R HA 0.485 4.826 4.340 0.002 0.000 0.324 77 R C -0.803 175.573 176.300 0.127 0.000 0.968 77 R CA -0.507 55.627 56.100 0.056 0.000 0.837 77 R CB 0.475 30.809 30.300 0.056 0.000 1.133 77 R HN 0.250 nan 8.270 nan 0.000 0.450 78 I N 7.130 127.772 120.570 0.119 0.000 2.662 78 I HA -0.001 4.170 4.170 0.002 0.000 0.285 78 I C 0.756 177.017 176.117 0.239 0.000 1.161 78 I CA 0.465 61.925 61.300 0.266 0.000 1.415 78 I CB 0.159 38.236 38.000 0.128 0.000 1.385 78 I HN 0.536 nan 8.210 nan 0.000 0.552 79 I N 4.712 125.433 120.570 0.252 0.000 2.910 79 I HA 0.475 4.646 4.170 0.002 0.000 0.310 79 I C -2.177 173.869 176.117 -0.117 0.000 1.043 79 I CA -2.445 58.824 61.300 -0.050 0.000 1.053 79 I CB 1.385 39.287 38.000 -0.164 0.000 1.242 79 I HN 0.212 nan 8.210 nan 0.000 0.452 80 P HA -0.220 nan 4.420 nan 0.000 0.217 80 P C 1.512 178.754 177.300 -0.096 0.000 1.151 80 P CA 1.734 64.796 63.100 -0.065 0.000 0.849 80 P CB -0.065 31.604 31.700 -0.051 0.000 0.787 81 R N -0.679 119.709 120.500 -0.186 0.000 2.117 81 R HA -0.220 4.122 4.340 0.002 0.000 0.243 81 R C 2.066 178.296 176.300 -0.116 0.000 1.143 81 R CA 1.861 57.853 56.100 -0.180 0.000 0.968 81 R CB -1.060 29.089 30.300 -0.252 0.000 0.863 81 R HN 0.357 nan 8.270 nan 0.000 0.444 82 H N -0.629 118.440 119.070 -0.002 0.000 2.428 82 H HA -0.009 4.548 4.556 0.002 0.000 0.296 82 H C 1.938 177.264 175.328 -0.004 0.000 1.062 82 H CA 1.339 57.385 56.048 -0.003 0.000 1.350 82 H CB 0.050 29.810 29.762 -0.002 0.000 1.403 82 H HN 0.150 nan 8.280 nan 0.000 0.533 83 L N 0.343 121.619 121.223 0.088 0.000 2.056 83 L HA -0.200 4.141 4.340 0.002 0.000 0.207 83 L C 2.635 179.522 176.870 0.028 0.000 1.078 83 L CA 1.250 56.118 54.840 0.047 0.000 0.749 83 L CB -0.280 41.795 42.059 0.027 0.000 0.901 83 L HN 0.281 nan 8.230 nan 0.000 0.433 84 Q N 0.632 120.441 119.800 0.015 0.000 2.079 84 Q HA -0.169 4.172 4.340 0.002 0.000 0.200 84 Q C 2.175 178.185 176.000 0.016 0.000 0.974 84 Q CA 1.575 57.383 55.803 0.007 0.000 0.840 84 Q CB -0.257 28.478 28.738 -0.006 0.000 0.898 84 Q HN 0.430 nan 8.270 nan 0.000 0.430 85 L N 0.048 121.290 121.223 0.032 0.000 2.012 85 L HA -0.210 4.131 4.340 0.002 0.000 0.210 85 L C 2.478 179.364 176.870 0.028 0.000 1.073 85 L CA 1.160 56.022 54.840 0.037 0.000 0.748 85 L CB -0.914 41.185 42.059 0.065 0.000 0.891 85 L HN 0.389 nan 8.230 nan 0.000 0.431 86 A N -0.008 122.831 122.820 0.031 0.000 1.834 86 A HA -0.205 4.116 4.320 0.002 0.000 0.216 86 A C 2.310 179.897 177.584 0.005 0.000 1.203 86 A CA 2.213 54.259 52.037 0.015 0.000 0.621 86 A CB -1.146 17.862 19.000 0.014 0.000 0.841 86 A HN 0.148 nan 8.150 nan 0.000 0.446 87 V N 0.272 120.188 119.914 0.003 0.000 2.250 87 V HA -0.319 3.803 4.120 0.002 0.000 0.250 87 V C 2.745 178.839 176.094 0.001 0.000 1.060 87 V CA 2.443 64.742 62.300 -0.002 0.000 1.030 87 V CB -0.929 30.894 31.823 -0.001 0.000 0.643 87 V HN 0.470 nan 8.190 nan 0.000 0.445 88 R N 0.167 120.670 120.500 0.004 0.000 2.189 88 R HA 0.009 4.350 4.340 0.002 0.000 0.218 88 R C 1.766 178.069 176.300 0.005 0.000 1.074 88 R CA 0.654 56.757 56.100 0.004 0.000 0.991 88 R CB -1.026 29.277 30.300 0.005 0.000 0.883 88 R HN 0.537 nan 8.270 nan 0.000 0.457 89 N N 0.860 119.563 118.700 0.006 0.000 2.398 89 N HA -0.066 4.675 4.740 0.002 0.000 0.188 89 N C -0.623 174.888 175.510 0.003 0.000 1.122 89 N CA 0.306 53.359 53.050 0.005 0.000 0.866 89 N CB 0.233 38.724 38.487 0.007 0.000 0.970 89 N HN 0.180 nan 8.380 nan 0.000 0.462 90 D N 0.426 120.826 120.400 0.001 0.000 2.441 90 D HA 0.127 4.768 4.640 0.002 0.000 0.231 90 D C 0.941 177.242 176.300 0.001 0.000 1.073 90 D CA -0.331 53.669 54.000 -0.000 0.000 0.850 90 D CB 1.127 41.923 40.800 -0.006 0.000 1.062 90 D HN -0.099 nan 8.370 nan 0.000 0.524 91 E N 2.169 122.371 120.200 0.003 0.000 2.136 91 E HA -0.305 4.047 4.350 0.002 0.000 0.208 91 E C 0.975 177.578 176.600 0.005 0.000 1.035 91 E CA 1.614 58.017 56.400 0.005 0.000 0.838 91 E CB 0.309 30.013 29.700 0.006 0.000 0.748 91 E HN 0.679 nan 8.360 nan 0.000 0.459 92 E N 0.004 120.208 120.200 0.006 0.000 2.076 92 E HA -0.076 4.275 4.350 0.002 0.000 0.190 92 E C 2.405 179.007 176.600 0.003 0.000 0.979 92 E CA 0.291 56.697 56.400 0.009 0.000 0.807 92 E CB -0.035 29.675 29.700 0.017 0.000 0.761 92 E HN 0.248 nan 8.360 nan 0.000 0.454 93 L N 1.442 122.662 121.223 -0.004 0.000 2.046 93 L HA -0.213 4.128 4.340 0.002 0.000 0.208 93 L C 2.429 179.297 176.870 -0.005 0.000 1.077 93 L CA 1.040 55.873 54.840 -0.011 0.000 0.747 93 L CB -0.437 41.609 42.059 -0.021 0.000 0.896 93 L HN 0.171 nan 8.230 nan 0.000 0.432 94 N N 0.604 119.303 118.700 -0.001 0.000 2.094 94 N HA -0.278 4.464 4.740 0.002 0.000 0.191 94 N C 1.772 177.284 175.510 0.003 0.000 1.023 94 N CA 1.718 54.769 53.050 0.001 0.000 0.857 94 N CB -0.049 38.439 38.487 0.002 0.000 1.013 94 N HN 0.195 nan 8.380 nan 0.000 0.426 95 K N -0.506 119.896 120.400 0.004 0.000 2.062 95 K HA -0.068 4.253 4.320 0.002 0.000 0.205 95 K C 1.896 178.500 176.600 0.006 0.000 1.051 95 K CA 0.715 57.006 56.287 0.006 0.000 0.941 95 K CB -0.287 32.217 32.500 0.007 0.000 0.719 95 K HN 0.167 nan 8.250 nan 0.000 0.440 96 L N 1.191 122.417 121.223 0.006 0.000 2.079 96 L HA -0.085 4.257 4.340 0.002 0.000 0.210 96 L C 1.046 177.919 176.870 0.005 0.000 1.081 96 L CA 1.765 56.609 54.840 0.006 0.000 0.752 96 L CB -0.055 42.006 42.059 0.003 0.000 0.896 96 L HN 0.215 nan 8.230 nan 0.000 0.433 97 L N -0.885 120.340 121.223 0.003 0.000 3.209 97 L HA 0.313 4.654 4.340 0.002 0.000 0.279 97 L C 1.569 178.442 176.870 0.004 0.000 1.301 97 L CA 0.212 55.054 54.840 0.004 0.000 1.004 97 L CB 0.018 42.078 42.059 0.002 0.000 1.402 97 L HN 0.207 nan 8.230 nan 0.000 0.577 98 G N -0.061 108.742 108.800 0.005 0.000 2.744 98 G HA2 -0.044 3.917 3.960 0.002 0.000 0.211 98 G HA3 -0.044 3.917 3.960 0.002 0.000 0.211 98 G C 1.097 176.000 174.900 0.005 0.000 1.143 98 G CA 0.004 45.107 45.100 0.005 0.000 0.788 98 G HN 0.298 nan 8.290 nan 0.000 0.534 99 R N 0.012 120.516 120.500 0.006 0.000 2.734 99 R HA 0.371 4.712 4.340 0.002 0.000 0.395 99 R C -1.346 174.958 176.300 0.007 0.000 1.096 99 R CA -0.069 56.035 56.100 0.006 0.000 1.071 99 R CB 1.465 31.770 30.300 0.007 0.000 1.348 99 R HN 0.103 nan 8.270 nan 0.000 0.600 100 V N 0.411 120.329 119.914 0.006 0.000 2.709 100 V HA 0.377 4.498 4.120 0.002 0.000 0.308 100 V C -0.156 175.941 176.094 0.005 0.000 1.062 100 V CA -0.596 61.708 62.300 0.007 0.000 0.901 100 V CB 2.586 34.413 31.823 0.007 0.000 1.003 100 V HN 0.142 nan 8.190 nan 0.000 0.425 101 T N 5.424 119.981 114.554 0.004 0.000 2.779 101 T HA 0.610 4.961 4.350 0.002 0.000 0.280 101 T C -0.297 174.404 174.700 0.002 0.000 0.987 101 T CA -0.129 61.973 62.100 0.002 0.000 0.966 101 T CB 0.918 69.787 68.868 0.001 0.000 0.933 101 T HN 0.399 nan 8.240 nan 0.000 0.442 102 I N 3.323 123.892 120.570 -0.001 0.000 2.291 102 I HA 0.379 4.550 4.170 0.002 0.000 0.290 102 I C 0.981 177.094 176.117 -0.007 0.000 1.050 102 I CA -0.745 60.554 61.300 -0.002 0.000 1.245 102 I CB 0.742 38.740 38.000 -0.003 0.000 1.405 102 I HN 0.687 nan 8.210 nan 0.000 0.478 103 A N 6.211 129.028 122.820 -0.006 0.000 2.587 103 A HA -0.010 4.312 4.320 0.002 0.000 0.235 103 A C 1.018 178.592 177.584 -0.015 0.000 1.044 103 A CA 0.263 52.295 52.037 -0.008 0.000 0.754 103 A CB 0.069 19.065 19.000 -0.006 0.000 0.968 103 A HN 0.837 nan 8.150 nan 0.000 0.509 104 Q N -0.099 119.690 119.800 -0.018 0.000 2.481 104 Q HA -0.208 4.133 4.340 0.002 0.000 0.258 104 Q C 0.972 176.949 176.000 -0.038 0.000 0.961 104 Q CA 1.403 57.190 55.803 -0.028 0.000 1.121 104 Q CB -2.072 26.648 28.738 -0.030 0.000 1.503 104 Q HN 1.322 nan 8.270 nan 0.000 0.544 105 G N -0.834 107.948 108.800 -0.030 0.000 2.986 105 G HA2 0.378 4.339 3.960 0.002 0.000 0.213 105 G HA3 0.378 4.339 3.960 0.002 0.000 0.213 105 G C 0.932 175.816 174.900 -0.027 0.000 1.156 105 G CA 1.000 46.080 45.100 -0.033 0.000 0.763 105 G HN 0.824 nan 8.290 nan 0.000 0.547 106 G N -0.625 108.162 108.800 -0.022 0.000 2.578 106 G HA2 0.036 3.997 3.960 0.002 0.000 0.275 106 G HA3 0.036 3.997 3.960 0.002 0.000 0.275 106 G C 0.196 175.090 174.900 -0.010 0.000 1.271 106 G CA 1.069 46.160 45.100 -0.016 0.000 0.941 106 G HN 1.538 nan 8.290 nan 0.000 0.564 107 V N -2.930 116.980 119.914 -0.007 0.000 3.141 107 V HA 0.818 4.939 4.120 0.002 0.000 0.312 107 V C 0.585 176.679 176.094 -0.000 0.000 1.157 107 V CA -1.288 61.010 62.300 -0.003 0.000 1.041 107 V CB 1.758 33.580 31.823 -0.002 0.000 1.071 107 V HN 1.061 nan 8.190 nan 0.000 0.441 108 L N 2.098 123.322 121.223 0.002 0.000 2.360 108 L HA 0.396 4.738 4.340 0.002 0.000 0.276 108 L C -2.078 174.794 176.870 0.004 0.000 1.121 108 L CA -1.314 53.528 54.840 0.004 0.000 0.845 108 L CB 0.645 42.708 42.059 0.005 0.000 1.143 108 L HN 0.535 nan 8.230 nan 0.000 0.452 109 P HA 0.018 nan 4.420 nan 0.000 0.258 109 P C -0.848 176.454 177.300 0.004 0.000 1.187 109 P CA 0.381 63.483 63.100 0.004 0.000 0.767 109 P CB 0.240 31.943 31.700 0.005 0.000 0.770 110 N N 3.730 122.431 118.700 0.003 0.000 2.752 110 N HA 0.221 4.962 4.740 0.002 0.000 0.268 110 N C -1.662 173.849 175.510 0.002 0.000 1.190 110 N CA -0.318 52.734 53.050 0.003 0.000 0.897 110 N CB 0.589 39.078 38.487 0.003 0.000 1.515 110 N HN 0.103 nan 8.380 nan 0.000 0.567 111 I N 2.320 122.891 120.570 0.002 0.000 2.336 111 I HA 0.276 4.447 4.170 0.002 0.000 0.292 111 I C 0.534 176.653 176.117 0.002 0.000 0.991 111 I CA -0.809 60.492 61.300 0.002 0.000 1.227 111 I CB 1.415 39.416 38.000 0.002 0.000 1.366 111 I HN 0.248 nan 8.210 nan 0.000 0.466 112 Q N 3.743 123.544 119.800 0.002 0.000 2.364 112 Q HA 0.106 4.448 4.340 0.002 0.000 0.267 112 Q C 1.148 177.149 176.000 0.001 0.000 0.999 112 Q CA 0.122 55.925 55.803 0.002 0.000 0.886 112 Q CB 1.158 29.896 28.738 0.001 0.000 1.243 112 Q HN 0.737 nan 8.270 nan 0.000 0.415 113 S N 1.744 117.445 115.700 0.001 0.000 2.414 113 S HA -0.220 4.251 4.470 0.002 0.000 0.238 113 S C 1.894 176.495 174.600 0.001 0.000 1.055 113 S CA 2.164 60.365 58.200 0.001 0.000 1.174 113 S CB -0.636 62.565 63.200 0.001 0.000 1.087 113 S HN 0.709 nan 8.310 nan 0.000 0.428 114 V N 0.796 120.711 119.914 0.001 0.000 2.764 114 V HA -0.148 3.973 4.120 0.002 0.000 0.261 114 V C 1.678 177.773 176.094 0.001 0.000 1.108 114 V CA 1.750 64.051 62.300 0.001 0.000 1.129 114 V CB -1.059 30.765 31.823 0.001 0.000 0.701 114 V HN 0.495 nan 8.190 nan 0.000 0.495 115 L N -0.622 120.602 121.223 0.001 0.000 2.395 115 L HA 0.229 4.570 4.340 0.002 0.000 0.218 115 L C 1.252 178.122 176.870 0.001 0.000 1.130 115 L CA 0.277 55.117 54.840 0.001 0.000 0.826 115 L CB -0.234 41.825 42.059 0.001 0.000 0.941 115 L HN 0.302 nan 8.230 nan 0.000 0.451 116 L N 1.222 122.446 121.223 0.001 0.000 2.417 116 L HA 0.199 4.540 4.340 0.002 0.000 0.268 116 L C -1.500 175.370 176.870 0.001 0.000 1.158 116 L CA -1.716 53.125 54.840 0.001 0.000 0.819 116 L CB 0.049 42.109 42.059 0.001 0.000 1.112 116 L HN -0.056 nan 8.230 nan 0.000 0.458 117 P HA 0.112 nan 4.420 nan 0.000 0.274 117 P C -0.252 177.048 177.300 0.001 0.000 1.260 117 P CA -0.504 62.597 63.100 0.001 0.000 0.793 117 P CB 0.556 32.257 31.700 0.001 0.000 1.048 118 K N -1.035 119.365 120.400 0.001 0.000 1.770 118 K HA -0.253 4.068 4.320 0.002 0.000 0.116 118 K C 0.127 176.727 176.600 0.001 0.000 1.151 118 K CA 1.222 57.509 56.287 0.001 0.000 0.383 118 K CB -1.760 30.741 32.500 0.001 0.000 0.607 118 K HN 0.684 nan 8.250 nan 0.000 0.907 119 K N 0.000 120.401 120.400 0.001 0.000 2.780 119 K HA 0.000 4.321 4.320 0.002 0.000 0.191 119 K CA 0.000 56.288 56.287 0.001 0.000 0.838 119 K CB 0.000 32.501 32.500 0.001 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543