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 3kxb_1_C DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPK 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 52.042 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 0.971 121.379 120.400 0.012 0.000 2.156 15 K HA 0.679 4.998 4.320 -0.000 0.000 0.250 15 K C 0.338 176.949 176.600 0.018 0.000 0.955 15 K CA -0.320 55.976 56.287 0.014 0.000 0.855 15 K CB 1.773 34.282 32.500 0.015 0.000 1.101 15 K HN 0.890 nan 8.250 nan 0.000 0.434 16 T N -0.961 113.605 114.554 0.019 0.000 2.918 16 T HA 0.120 4.470 4.350 -0.000 0.000 0.302 16 T C 1.214 175.932 174.700 0.030 0.000 1.045 16 T CA -0.345 61.770 62.100 0.024 0.000 1.114 16 T CB 1.056 69.938 68.868 0.024 0.000 0.965 16 T HN 0.571 nan 8.240 nan 0.000 0.540 17 R N 1.188 121.710 120.500 0.038 0.000 2.112 17 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 17 R C 2.703 179.028 176.300 0.042 0.000 1.137 17 R CA 2.164 58.291 56.100 0.044 0.000 0.944 17 R CB -0.673 29.664 30.300 0.061 0.000 0.857 17 R HN 0.876 nan 8.270 nan 0.000 0.435 18 S N -0.469 115.259 115.700 0.046 0.000 2.607 18 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 18 S C 1.593 176.219 174.600 0.043 0.000 0.969 18 S CA 0.927 59.158 58.200 0.052 0.000 0.927 18 S CB 0.016 63.255 63.200 0.064 0.000 0.772 18 S HN 0.407 nan 8.310 nan 0.000 0.533 19 S N 1.476 117.195 115.700 0.033 0.000 2.460 19 S HA 0.184 4.654 4.470 -0.000 0.000 0.226 19 S C 1.907 176.520 174.600 0.021 0.000 1.057 19 S CA -0.262 57.954 58.200 0.026 0.000 0.948 19 S CB -0.536 62.677 63.200 0.021 0.000 0.822 19 S HN 0.494 nan 8.310 nan 0.000 0.512 20 R N 1.562 122.076 120.500 0.022 0.000 2.140 20 R HA -0.094 4.246 4.340 -0.000 0.000 0.250 20 R C 2.330 178.639 176.300 0.015 0.000 1.150 20 R CA 1.725 57.836 56.100 0.019 0.000 0.966 20 R CB -0.611 29.703 30.300 0.024 0.000 0.869 20 R HN 0.622 nan 8.270 nan 0.000 0.445 21 A N -0.691 122.140 122.820 0.018 0.000 2.169 21 A HA 0.267 4.587 4.320 -0.000 0.000 0.210 21 A C 1.128 178.714 177.584 0.004 0.000 1.168 21 A CA 0.644 52.687 52.037 0.009 0.000 0.813 21 A CB 0.426 19.434 19.000 0.014 0.000 0.861 21 A HN 0.421 nan 8.150 nan 0.000 0.481 22 G N -0.584 108.224 108.800 0.013 0.000 2.303 22 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.260 22 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.260 22 G C -0.359 174.554 174.900 0.021 0.000 1.106 22 G CA 0.222 45.329 45.100 0.013 0.000 0.900 22 G HN 0.574 nan 8.290 nan 0.000 0.495 23 L N 0.196 121.444 121.223 0.041 0.000 2.518 23 L HA 0.252 4.592 4.340 -0.000 0.000 0.262 23 L C 1.324 178.261 176.870 0.112 0.000 0.982 23 L CA -1.072 53.807 54.840 0.066 0.000 0.873 23 L CB 1.477 43.573 42.059 0.060 0.000 1.198 23 L HN 0.113 nan 8.230 nan 0.000 0.427 24 Q N 1.759 121.643 119.800 0.141 0.000 2.077 24 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 24 Q C 0.382 176.515 176.000 0.223 0.000 0.989 24 Q CA 1.605 57.511 55.803 0.171 0.000 0.853 24 Q CB -0.154 28.706 28.738 0.203 0.000 0.907 24 Q HN 0.349 nan 8.270 nan 0.000 0.418 25 F N 2.197 122.159 119.950 0.019 0.000 2.553 25 F HA 0.074 4.601 4.527 0.000 0.000 0.356 25 F C -1.603 174.213 175.800 0.026 0.000 1.142 25 F CA -2.150 55.864 58.000 0.023 0.000 1.322 25 F CB 0.010 39.026 39.000 0.027 0.000 1.126 25 F HN -0.023 nan 8.300 nan 0.000 0.599 26 P HA 0.118 nan 4.420 nan 0.000 0.288 26 P C 0.543 177.906 177.300 0.104 0.000 1.363 26 P CA 0.004 63.144 63.100 0.065 0.000 0.837 26 P CB 1.127 32.828 31.700 0.000 0.000 0.981 27 V N 4.161 124.138 119.914 0.106 0.000 2.407 27 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 27 V C 2.707 178.878 176.094 0.128 0.000 1.055 27 V CA 2.784 65.150 62.300 0.111 0.000 1.049 27 V CB -1.490 30.389 31.823 0.092 0.000 0.662 27 V HN 0.612 nan 8.190 nan 0.000 0.455 28 G N -0.220 108.643 108.800 0.105 0.000 2.446 28 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 28 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 28 G C 1.698 176.659 174.900 0.101 0.000 1.168 28 G CA 1.069 46.230 45.100 0.102 0.000 0.771 28 G HN 0.461 nan 8.290 nan 0.000 0.551 29 R N -0.253 120.294 120.500 0.079 0.000 2.075 29 R HA 0.023 4.363 4.340 -0.000 0.000 0.232 29 R C 2.601 178.963 176.300 0.103 0.000 1.126 29 R CA 1.265 57.406 56.100 0.069 0.000 0.963 29 R CB -0.496 29.827 30.300 0.039 0.000 0.858 29 R HN 0.208 nan 8.270 nan 0.000 0.435 30 V N 0.419 120.408 119.914 0.125 0.000 2.427 30 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 30 V C 2.287 178.488 176.094 0.178 0.000 1.051 30 V CA 2.047 64.431 62.300 0.141 0.000 1.048 30 V CB -0.739 31.167 31.823 0.138 0.000 0.666 30 V HN 0.490 nan 8.190 nan 0.000 0.456 31 H N 0.655 119.768 119.070 0.071 0.000 2.353 31 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 31 H C 2.456 177.822 175.328 0.063 0.000 1.090 31 H CA 2.202 58.289 56.048 0.065 0.000 1.327 31 H CB -0.076 29.717 29.762 0.052 0.000 1.383 31 H HN 0.306 nan 8.280 nan 0.000 0.508 32 R N -0.045 120.563 120.500 0.180 0.000 2.066 32 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 32 R C 2.623 178.984 176.300 0.101 0.000 1.131 32 R CA 1.199 57.346 56.100 0.078 0.000 0.955 32 R CB -0.200 30.122 30.300 0.037 0.000 0.851 32 R HN 0.295 nan 8.270 nan 0.000 0.432 33 L N 0.808 122.103 121.223 0.121 0.000 2.083 33 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 33 L C 2.468 179.455 176.870 0.195 0.000 1.083 33 L CA 0.995 55.913 54.840 0.130 0.000 0.752 33 L CB -0.368 41.770 42.059 0.131 0.000 0.899 33 L HN 0.306 nan 8.230 nan 0.000 0.433 34 L N -0.590 120.774 121.223 0.234 0.000 2.012 34 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 34 L C 2.898 179.914 176.870 0.243 0.000 1.073 34 L CA 1.467 56.496 54.840 0.316 0.000 0.748 34 L CB -0.424 41.779 42.059 0.240 0.000 0.891 34 L HN 0.240 nan 8.230 nan 0.000 0.431 35 R N 0.317 120.919 120.500 0.171 0.000 2.081 35 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 35 R C 2.172 178.475 176.300 0.006 0.000 1.131 35 R CA 1.635 57.788 56.100 0.087 0.000 0.960 35 R CB -0.243 30.091 30.300 0.056 0.000 0.856 35 R HN 0.392 nan 8.270 nan 0.000 0.436 36 K N -0.033 120.367 120.400 -0.001 0.000 2.487 36 K HA 0.026 4.346 4.320 -0.000 0.000 0.192 36 K C 1.402 177.926 176.600 -0.126 0.000 1.027 36 K CA 1.136 57.396 56.287 -0.045 0.000 1.054 36 K CB 0.496 32.987 32.500 -0.015 0.000 0.824 36 K HN 0.137 nan 8.250 nan 0.000 0.510 37 G N 0.985 109.643 108.800 -0.237 0.000 3.042 37 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.212 37 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.212 37 G C -0.454 173.921 174.900 -0.875 0.000 1.166 37 G CA -0.440 44.288 45.100 -0.619 0.000 0.767 37 G HN 0.456 nan 8.290 nan 0.000 0.546 38 N N -1.037 117.382 118.700 -0.468 0.000 2.671 38 N HA -0.203 4.537 4.740 -0.000 0.000 0.261 38 N C 0.165 175.490 175.510 -0.309 0.000 1.053 38 N CA 0.541 53.416 53.050 -0.291 0.000 0.732 38 N CB -1.448 36.919 38.487 -0.200 0.000 0.887 38 N HN 0.612 nan 8.380 nan 0.000 0.546 39 Y N -1.424 118.886 120.300 0.018 0.000 2.524 39 Y HA 0.519 5.069 4.550 -0.000 0.000 0.270 39 Y C 1.337 177.243 175.900 0.009 0.000 1.094 39 Y CA 0.328 58.436 58.100 0.013 0.000 1.276 39 Y CB 0.654 39.122 38.460 0.014 0.000 1.130 39 Y HN 0.404 nan 8.280 nan 0.000 0.536 40 A N -0.601 122.302 122.820 0.139 0.000 2.599 40 A HA 0.412 4.732 4.320 -0.000 0.000 0.290 40 A C 0.222 177.836 177.584 0.050 0.000 1.101 40 A CA -0.625 51.459 52.037 0.079 0.000 0.674 40 A CB 0.860 19.904 19.000 0.074 0.000 1.277 40 A HN -0.048 nan 8.150 nan 0.000 0.419 41 E N 0.226 120.447 120.200 0.035 0.000 2.070 41 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 41 E C 0.314 176.937 176.600 0.037 0.000 1.004 41 E CA 1.414 57.830 56.400 0.027 0.000 0.805 41 E CB -0.086 29.626 29.700 0.020 0.000 0.744 41 E HN 0.534 nan 8.360 nan 0.000 0.451 42 R N -0.811 119.716 120.500 0.045 0.000 2.854 42 R HA 0.589 4.929 4.340 -0.000 0.000 0.271 42 R C -0.997 175.346 176.300 0.072 0.000 0.996 42 R CA -0.615 55.519 56.100 0.057 0.000 0.961 42 R CB 2.545 32.871 30.300 0.043 0.000 1.182 42 R HN -0.213 nan 8.270 nan 0.000 0.479 43 V N 1.690 121.665 119.914 0.102 0.000 2.419 43 V HA 0.381 4.501 4.120 -0.000 0.000 0.287 43 V C 0.397 176.532 176.094 0.069 0.000 1.017 43 V CA -0.855 61.502 62.300 0.096 0.000 0.844 43 V CB 1.649 33.573 31.823 0.168 0.000 1.011 43 V HN 0.972 nan 8.190 nan 0.000 0.429 44 G N 3.003 111.806 108.800 0.006 0.000 2.690 44 G HA2 0.344 4.304 3.960 -0.000 0.000 0.239 44 G HA3 0.344 4.304 3.960 -0.000 0.000 0.239 44 G C 1.119 175.973 174.900 -0.076 0.000 1.233 44 G CA 0.291 45.387 45.100 -0.008 0.000 0.847 44 G HN 1.044 nan 8.290 nan 0.000 0.588 45 A N 0.500 123.307 122.820 -0.023 0.000 2.014 45 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 45 A C 2.485 180.028 177.584 -0.069 0.000 1.163 45 A CA 1.979 53.994 52.037 -0.036 0.000 0.652 45 A CB -0.474 18.555 19.000 0.048 0.000 0.808 45 A HN 0.973 nan 8.150 nan 0.000 0.449 46 G N -0.615 108.163 108.800 -0.036 0.000 2.408 46 G HA2 0.144 4.104 3.960 -0.000 0.000 0.215 46 G HA3 0.144 4.104 3.960 -0.000 0.000 0.215 46 G C 1.710 176.611 174.900 0.001 0.000 1.156 46 G CA 1.077 46.178 45.100 0.002 0.000 0.793 46 G HN 0.687 nan 8.290 nan 0.000 0.535 47 A N 2.141 124.926 122.820 -0.059 0.000 1.896 47 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 47 A C 1.036 178.593 177.584 -0.045 0.000 1.206 47 A CA 2.425 54.420 52.037 -0.070 0.000 0.647 47 A CB -1.418 17.518 19.000 -0.105 0.000 0.828 47 A HN 0.437 nan 8.150 nan 0.000 0.455 48 P HA -0.047 nan 4.420 nan 0.000 0.221 48 P C 1.570 178.885 177.300 0.024 0.000 1.150 48 P CA 1.361 64.424 63.100 -0.062 0.000 0.800 48 P CB -0.176 31.425 31.700 -0.165 0.000 0.787 49 V N -0.731 119.197 119.914 0.024 0.000 2.307 49 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 49 V C 2.621 178.758 176.094 0.072 0.000 1.045 49 V CA 1.644 63.972 62.300 0.047 0.000 1.024 49 V CB -1.464 30.380 31.823 0.034 0.000 0.651 49 V HN -0.019 nan 8.190 nan 0.000 0.449 50 Y N -0.022 120.257 120.300 -0.034 0.000 2.097 50 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 50 Y C 2.393 178.272 175.900 -0.035 0.000 1.152 50 Y CA 1.986 60.063 58.100 -0.038 0.000 1.136 50 Y CB -0.088 38.346 38.460 -0.045 0.000 0.975 50 Y HN 0.218 nan 8.280 nan 0.000 0.498 51 L N 0.470 121.835 121.223 0.236 0.000 2.042 51 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 51 L C 2.373 179.296 176.870 0.089 0.000 1.076 51 L CA 2.129 57.053 54.840 0.140 0.000 0.749 51 L CB -1.234 40.865 42.059 0.067 0.000 0.893 51 L HN 0.259 nan 8.230 nan 0.000 0.432 52 A N -0.651 122.221 122.820 0.088 0.000 1.933 52 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 52 A C 2.451 180.021 177.584 -0.024 0.000 1.175 52 A CA 1.679 53.772 52.037 0.094 0.000 0.628 52 A CB -1.072 18.015 19.000 0.146 0.000 0.814 52 A HN 0.574 nan 8.150 nan 0.000 0.444 53 A N -0.524 122.274 122.820 -0.036 0.000 1.877 53 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 53 A C 2.222 179.743 177.584 -0.105 0.000 1.186 53 A CA 1.806 53.782 52.037 -0.102 0.000 0.620 53 A CB -0.989 17.907 19.000 -0.174 0.000 0.822 53 A HN 0.390 nan 8.150 nan 0.000 0.443 54 V N 0.157 120.042 119.914 -0.049 0.000 2.407 54 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 54 V C 2.567 178.647 176.094 -0.023 0.000 1.055 54 V CA 1.949 64.263 62.300 0.024 0.000 1.049 54 V CB -0.729 31.156 31.823 0.103 0.000 0.662 54 V HN 0.559 nan 8.190 nan 0.000 0.455 55 L N -0.299 120.847 121.223 -0.128 0.000 2.056 55 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 55 L C 2.579 179.064 176.870 -0.641 0.000 1.078 55 L CA 1.962 56.648 54.840 -0.256 0.000 0.749 55 L CB -0.577 41.400 42.059 -0.137 0.000 0.901 55 L HN 0.403 nan 8.230 nan 0.000 0.433 56 E N -0.328 119.315 120.200 -0.928 0.000 2.110 56 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 56 E C 2.193 178.572 176.600 -0.368 0.000 0.988 56 E CA 1.283 57.079 56.400 -1.005 0.000 0.804 56 E CB -0.130 29.203 29.700 -0.612 0.000 0.745 56 E HN 0.465 nan 8.360 nan 0.000 0.458 57 Y N 1.106 121.229 120.300 -0.295 0.000 2.200 57 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 57 Y C 1.810 177.632 175.900 -0.131 0.000 1.137 57 Y CA 1.564 59.562 58.100 -0.169 0.000 1.163 57 Y CB -0.277 38.102 38.460 -0.134 0.000 0.988 57 Y HN 0.013 nan 8.280 nan 0.000 0.518 58 L N -0.234 120.779 121.223 -0.350 0.000 2.056 58 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 58 L C 2.701 179.409 176.870 -0.270 0.000 1.078 58 L CA 1.906 56.526 54.840 -0.367 0.000 0.749 58 L CB -1.130 40.841 42.059 -0.146 0.000 0.901 58 L HN 0.393 nan 8.230 nan 0.000 0.433 59 T N -1.959 112.475 114.554 -0.201 0.000 2.951 59 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 59 T C 1.859 176.500 174.700 -0.097 0.000 1.073 59 T CA 0.923 62.971 62.100 -0.087 0.000 1.134 59 T CB -0.043 68.858 68.868 0.056 0.000 0.884 59 T HN 0.296 nan 8.240 nan 0.000 0.479 60 A N 1.266 123.990 122.820 -0.161 0.000 1.897 60 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 60 A C 2.265 179.757 177.584 -0.153 0.000 1.181 60 A CA 1.803 53.768 52.037 -0.119 0.000 0.620 60 A CB -0.830 18.109 19.000 -0.102 0.000 0.821 60 A HN 0.583 nan 8.150 nan 0.000 0.443 61 E N 0.222 120.253 120.200 -0.282 0.000 2.031 61 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 61 E C 1.750 178.262 176.600 -0.146 0.000 0.994 61 E CA 1.533 57.775 56.400 -0.262 0.000 0.800 61 E CB -0.380 29.057 29.700 -0.439 0.000 0.752 61 E HN 0.565 nan 8.360 nan 0.000 0.447 62 I N -0.218 120.274 120.570 -0.130 0.000 2.315 62 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 62 I C 1.937 178.031 176.117 -0.039 0.000 1.117 62 I CA 0.845 62.105 61.300 -0.068 0.000 1.404 62 I CB 0.058 38.029 38.000 -0.050 0.000 1.071 62 I HN 0.189 nan 8.210 nan 0.000 0.419 63 L N 0.315 121.516 121.223 -0.037 0.000 2.156 63 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 63 L C 2.436 179.294 176.870 -0.020 0.000 1.095 63 L CA 1.041 55.873 54.840 -0.014 0.000 0.770 63 L CB -0.552 41.506 42.059 -0.001 0.000 0.914 63 L HN 0.275 nan 8.230 nan 0.000 0.439 64 E N 1.105 121.284 120.200 -0.035 0.000 2.017 64 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 64 E C 2.166 178.749 176.600 -0.028 0.000 0.997 64 E CA 1.596 57.977 56.400 -0.031 0.000 0.804 64 E CB -0.332 29.344 29.700 -0.039 0.000 0.757 64 E HN 0.350 nan 8.360 nan 0.000 0.448 65 L N -0.029 121.176 121.223 -0.030 0.000 2.046 65 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 65 L C 2.581 179.443 176.870 -0.012 0.000 1.077 65 L CA 1.179 56.006 54.840 -0.021 0.000 0.747 65 L CB -0.617 41.429 42.059 -0.021 0.000 0.896 65 L HN 0.259 nan 8.230 nan 0.000 0.432 66 A N 0.279 123.097 122.820 -0.002 0.000 1.930 66 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 66 A C 2.418 179.991 177.584 -0.018 0.000 1.175 66 A CA 1.459 53.510 52.037 0.023 0.000 0.627 66 A CB -1.154 17.875 19.000 0.048 0.000 0.815 66 A HN 0.424 nan 8.150 nan 0.000 0.443 67 G N 0.163 108.946 108.800 -0.029 0.000 2.442 67 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 67 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 67 G C 1.382 176.231 174.900 -0.084 0.000 1.141 67 G CA 1.168 46.235 45.100 -0.055 0.000 0.763 67 G HN 0.523 nan 8.290 nan 0.000 0.554 68 N N 1.171 119.835 118.700 -0.060 0.000 2.188 68 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 68 N C 2.458 177.918 175.510 -0.083 0.000 1.018 68 N CA 1.228 54.242 53.050 -0.059 0.000 0.858 68 N CB -0.524 37.941 38.487 -0.035 0.000 0.989 68 N HN 0.309 nan 8.380 nan 0.000 0.426 69 A N 0.819 123.589 122.820 -0.084 0.000 1.930 69 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 69 A C 2.328 179.748 177.584 -0.274 0.000 1.175 69 A CA 1.783 53.769 52.037 -0.085 0.000 0.627 69 A CB -0.786 18.224 19.000 0.018 0.000 0.815 69 A HN 0.300 nan 8.150 nan 0.000 0.443 70 A N -0.082 122.427 122.820 -0.519 0.000 1.902 70 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 70 A C 2.238 179.616 177.584 -0.344 0.000 1.181 70 A CA 1.823 53.348 52.037 -0.854 0.000 0.623 70 A CB -0.522 18.116 19.000 -0.604 0.000 0.818 70 A HN 0.572 nan 8.150 nan 0.000 0.443 71 R N -0.208 120.173 120.500 -0.199 0.000 2.091 71 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 71 R C 1.164 177.416 176.300 -0.080 0.000 1.136 71 R CA 1.957 57.992 56.100 -0.109 0.000 0.959 71 R CB -0.378 29.877 30.300 -0.075 0.000 0.856 71 R HN 0.436 nan 8.270 nan 0.000 0.437 72 D N 0.085 120.440 120.400 -0.076 0.000 2.310 72 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 72 D C 0.517 176.802 176.300 -0.026 0.000 0.965 72 D CA 0.822 54.798 54.000 -0.040 0.000 0.879 72 D CB -0.149 40.636 40.800 -0.026 0.000 0.921 72 D HN 0.291 nan 8.370 nan 0.000 0.510 73 N N 0.684 119.360 118.700 -0.040 0.000 2.279 73 N HA 0.035 4.775 4.740 -0.000 0.000 0.226 73 N C -0.228 175.284 175.510 0.004 0.000 1.126 73 N CA -0.025 53.031 53.050 0.010 0.000 0.846 73 N CB 0.604 39.145 38.487 0.089 0.000 1.050 73 N HN 0.140 nan 8.380 nan 0.000 0.502 74 K N 0.331 120.718 120.400 -0.022 0.000 3.016 74 K HA -0.175 4.145 4.320 -0.000 0.000 0.262 74 K C -0.544 176.049 176.600 -0.012 0.000 1.043 74 K CA 0.915 57.193 56.287 -0.016 0.000 0.761 74 K CB -0.743 31.756 32.500 -0.002 0.000 1.230 74 K HN 0.155 nan 8.250 nan 0.000 0.485 75 K N -0.566 119.813 120.400 -0.034 0.000 2.259 75 K HA 0.271 4.591 4.320 -0.000 0.000 0.249 75 K C 0.827 177.402 176.600 -0.042 0.000 0.942 75 K CA -0.649 55.631 56.287 -0.012 0.000 0.816 75 K CB 1.824 34.356 32.500 0.053 0.000 1.155 75 K HN -0.145 nan 8.250 nan 0.000 0.428 76 T N 0.498 115.046 114.554 -0.010 0.000 3.037 76 T HA 0.045 4.395 4.350 -0.000 0.000 0.252 76 T C 0.448 175.149 174.700 0.002 0.000 1.073 76 T CA 0.537 62.629 62.100 -0.013 0.000 1.091 76 T CB 0.198 69.065 68.868 -0.002 0.000 0.935 76 T HN 0.311 nan 8.240 nan 0.000 0.488 77 R N 1.385 121.905 120.500 0.033 0.000 2.338 77 R HA 0.471 4.811 4.340 -0.000 0.000 0.317 77 R C -0.895 175.487 176.300 0.136 0.000 0.968 77 R CA -0.522 55.614 56.100 0.061 0.000 0.849 77 R CB 0.533 30.867 30.300 0.057 0.000 1.128 77 R HN 0.220 nan 8.270 nan 0.000 0.448 78 I N 6.861 127.509 120.570 0.131 0.000 2.556 78 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 78 I C 0.631 176.869 176.117 0.202 0.000 1.114 78 I CA 0.129 61.585 61.300 0.261 0.000 1.418 78 I CB 0.582 38.662 38.000 0.133 0.000 1.394 78 I HN 0.563 nan 8.210 nan 0.000 0.552 79 I N 4.073 124.742 120.570 0.165 0.000 3.067 79 I HA 0.496 4.666 4.170 -0.000 0.000 0.312 79 I C -2.279 173.759 176.117 -0.132 0.000 1.073 79 I CA -2.398 58.854 61.300 -0.080 0.000 1.016 79 I CB 1.341 39.224 38.000 -0.195 0.000 1.227 79 I HN 0.218 nan 8.210 nan 0.000 0.456 80 P HA -0.205 nan 4.420 nan 0.000 0.217 80 P C 1.503 178.742 177.300 -0.100 0.000 1.151 80 P CA 1.761 64.817 63.100 -0.072 0.000 0.849 80 P CB -0.050 31.617 31.700 -0.056 0.000 0.787 81 R N -0.722 119.664 120.500 -0.190 0.000 2.096 81 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 81 R C 2.038 178.269 176.300 -0.115 0.000 1.127 81 R CA 1.757 57.754 56.100 -0.170 0.000 0.968 81 R CB -1.157 29.015 30.300 -0.212 0.000 0.861 81 R HN 0.315 nan 8.270 nan 0.000 0.440 82 H N -0.208 118.860 119.070 -0.002 0.000 2.389 82 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 82 H C 1.986 177.311 175.328 -0.005 0.000 1.081 82 H CA 1.491 57.537 56.048 -0.003 0.000 1.345 82 H CB 0.015 29.776 29.762 -0.003 0.000 1.393 82 H HN 0.133 nan 8.280 nan 0.000 0.520 83 L N 0.326 121.599 121.223 0.084 0.000 2.046 83 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 83 L C 2.691 179.577 176.870 0.026 0.000 1.077 83 L CA 1.321 56.188 54.840 0.045 0.000 0.747 83 L CB -0.312 41.762 42.059 0.024 0.000 0.896 83 L HN 0.282 nan 8.230 nan 0.000 0.432 84 Q N 0.642 120.449 119.800 0.012 0.000 2.050 84 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 84 Q C 2.180 178.189 176.000 0.015 0.000 0.980 84 Q CA 1.712 57.519 55.803 0.006 0.000 0.840 84 Q CB -0.342 28.392 28.738 -0.007 0.000 0.898 84 Q HN 0.429 nan 8.270 nan 0.000 0.424 85 L N -0.028 121.212 121.223 0.029 0.000 2.042 85 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 85 L C 2.465 179.352 176.870 0.029 0.000 1.076 85 L CA 1.162 56.023 54.840 0.035 0.000 0.749 85 L CB -0.748 41.349 42.059 0.063 0.000 0.893 85 L HN 0.388 nan 8.230 nan 0.000 0.432 86 A N -0.730 122.110 122.820 0.033 0.000 1.930 86 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 86 A C 2.314 179.901 177.584 0.006 0.000 1.175 86 A CA 1.464 53.511 52.037 0.017 0.000 0.627 86 A CB -0.593 18.418 19.000 0.017 0.000 0.815 86 A HN 0.191 nan 8.150 nan 0.000 0.443 87 V N 0.101 120.019 119.914 0.007 0.000 2.283 87 V HA -0.154 3.966 4.120 -0.000 0.000 0.243 87 V C 2.597 178.692 176.094 0.002 0.000 1.039 87 V CA 1.756 64.056 62.300 0.001 0.000 1.016 87 V CB -0.677 31.146 31.823 0.001 0.000 0.650 87 V HN 0.426 nan 8.190 nan 0.000 0.449 88 R N 0.609 121.112 120.500 0.005 0.000 2.189 88 R HA -0.000 4.340 4.340 -0.000 0.000 0.223 88 R C 1.667 177.969 176.300 0.005 0.000 1.092 88 R CA 0.635 56.737 56.100 0.004 0.000 0.989 88 R CB -0.992 29.311 30.300 0.005 0.000 0.876 88 R HN 0.489 nan 8.270 nan 0.000 0.457 89 N N 1.003 119.706 118.700 0.006 0.000 2.412 89 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 89 N C -0.545 174.967 175.510 0.003 0.000 1.101 89 N CA 0.353 53.406 53.050 0.005 0.000 0.881 89 N CB 0.177 38.668 38.487 0.007 0.000 0.969 89 N HN 0.197 nan 8.380 nan 0.000 0.459 90 D N 0.195 120.596 120.400 0.001 0.000 2.414 90 D HA 0.143 4.783 4.640 -0.000 0.000 0.232 90 D C 0.833 177.134 176.300 0.001 0.000 1.070 90 D CA -0.325 53.674 54.000 -0.001 0.000 0.839 90 D CB 1.265 42.061 40.800 -0.006 0.000 1.079 90 D HN -0.090 nan 8.370 nan 0.000 0.521 91 E N 2.096 122.297 120.200 0.003 0.000 2.086 91 E HA -0.287 4.063 4.350 -0.000 0.000 0.205 91 E C 1.116 177.719 176.600 0.005 0.000 1.027 91 E CA 1.631 58.033 56.400 0.004 0.000 0.830 91 E CB 0.246 29.950 29.700 0.006 0.000 0.751 91 E HN 0.657 nan 8.360 nan 0.000 0.456 92 E N 0.196 120.400 120.200 0.007 0.000 2.072 92 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 92 E C 2.334 178.937 176.600 0.005 0.000 0.982 92 E CA 0.606 57.012 56.400 0.009 0.000 0.803 92 E CB -0.066 29.644 29.700 0.017 0.000 0.755 92 E HN 0.263 nan 8.360 nan 0.000 0.453 93 L N 1.281 122.503 121.223 -0.002 0.000 2.093 93 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 93 L C 2.400 179.269 176.870 -0.003 0.000 1.085 93 L CA 0.912 55.748 54.840 -0.008 0.000 0.755 93 L CB -0.341 41.707 42.059 -0.017 0.000 0.904 93 L HN 0.154 nan 8.230 nan 0.000 0.435 94 N N 0.526 119.226 118.700 -0.000 0.000 2.120 94 N HA -0.251 4.489 4.740 -0.000 0.000 0.188 94 N C 1.799 177.310 175.510 0.003 0.000 1.024 94 N CA 1.494 54.545 53.050 0.001 0.000 0.852 94 N CB 0.018 38.506 38.487 0.002 0.000 1.003 94 N HN 0.143 nan 8.380 nan 0.000 0.424 95 K N -0.342 120.060 120.400 0.004 0.000 2.025 95 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 95 K C 1.924 178.527 176.600 0.005 0.000 1.049 95 K CA 0.993 57.282 56.287 0.005 0.000 0.933 95 K CB -0.316 32.188 32.500 0.006 0.000 0.714 95 K HN 0.209 nan 8.250 nan 0.000 0.438 96 L N 1.130 122.356 121.223 0.005 0.000 2.127 96 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 96 L C 1.153 178.025 176.870 0.004 0.000 1.089 96 L CA 1.689 56.532 54.840 0.006 0.000 0.757 96 L CB -0.031 42.032 42.059 0.006 0.000 0.899 96 L HN 0.191 nan 8.230 nan 0.000 0.434 97 L N -0.659 120.566 121.223 0.003 0.000 2.928 97 L HA 0.292 4.632 4.340 -0.000 0.000 0.246 97 L C 1.893 178.765 176.870 0.003 0.000 1.239 97 L CA 0.249 55.090 54.840 0.003 0.000 1.035 97 L CB -0.429 41.631 42.059 0.002 0.000 1.360 97 L HN 0.261 nan 8.230 nan 0.000 0.529 98 G N 0.244 109.046 108.800 0.004 0.000 2.498 98 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 98 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 98 G C 1.364 176.266 174.900 0.004 0.000 1.119 98 G CA 0.296 45.398 45.100 0.004 0.000 0.766 98 G HN 0.191 nan 8.290 nan 0.000 0.552 99 R N -0.183 120.320 120.500 0.004 0.000 2.652 99 R HA 0.359 4.699 4.340 -0.000 0.000 0.372 99 R C -0.709 175.594 176.300 0.005 0.000 1.104 99 R CA -0.204 55.899 56.100 0.005 0.000 1.072 99 R CB 0.445 30.748 30.300 0.005 0.000 1.367 99 R HN 0.187 nan 8.270 nan 0.000 0.577 100 V N 0.634 120.551 119.914 0.005 0.000 2.628 100 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 100 V C 0.055 176.152 176.094 0.004 0.000 1.045 100 V CA -0.478 61.825 62.300 0.005 0.000 0.905 100 V CB 2.443 34.269 31.823 0.006 0.000 0.997 100 V HN 0.073 nan 8.190 nan 0.000 0.436 101 T N 5.337 119.893 114.554 0.003 0.000 2.792 101 T HA 0.586 4.936 4.350 -0.000 0.000 0.280 101 T C -0.328 174.372 174.700 0.001 0.000 0.990 101 T CA -0.134 61.967 62.100 0.001 0.000 0.960 101 T CB 0.879 69.747 68.868 0.001 0.000 0.939 101 T HN 0.372 nan 8.240 nan 0.000 0.439 102 I N 3.146 123.715 120.570 -0.002 0.000 2.297 102 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 102 I C 0.939 177.052 176.117 -0.008 0.000 1.033 102 I CA -0.842 60.456 61.300 -0.003 0.000 1.253 102 I CB 0.907 38.905 38.000 -0.004 0.000 1.396 102 I HN 0.673 nan 8.210 nan 0.000 0.476 103 A N 6.147 128.962 122.820 -0.007 0.000 2.540 103 A HA 0.090 4.410 4.320 -0.000 0.000 0.239 103 A C 0.910 178.484 177.584 -0.017 0.000 1.061 103 A CA 0.079 52.110 52.037 -0.010 0.000 0.758 103 A CB 0.192 19.187 19.000 -0.007 0.000 0.991 103 A HN 0.832 nan 8.150 nan 0.000 0.502 104 Q N 0.000 119.789 119.800 -0.019 0.000 2.480 104 Q HA -0.210 4.130 4.340 -0.000 0.000 0.265 104 Q C 1.014 176.991 176.000 -0.038 0.000 1.072 104 Q CA 1.385 57.171 55.803 -0.028 0.000 1.018 104 Q CB -2.061 26.659 28.738 -0.031 0.000 1.433 104 Q HN 1.253 nan 8.270 nan 0.000 0.513 105 G N -1.074 107.708 108.800 -0.030 0.000 2.796 105 G HA2 0.362 4.322 3.960 -0.000 0.000 0.210 105 G HA3 0.362 4.322 3.960 -0.000 0.000 0.210 105 G C 0.966 175.850 174.900 -0.027 0.000 1.146 105 G CA 1.013 46.093 45.100 -0.033 0.000 0.779 105 G HN 0.905 nan 8.290 nan 0.000 0.535 106 G N -0.748 108.039 108.800 -0.021 0.000 2.509 106 G HA2 0.070 4.030 3.960 -0.000 0.000 0.259 106 G HA3 0.070 4.030 3.960 -0.000 0.000 0.259 106 G C 0.134 175.029 174.900 -0.009 0.000 1.169 106 G CA 1.106 46.197 45.100 -0.015 0.000 0.953 106 G HN 1.676 nan 8.290 nan 0.000 0.563 107 V N -2.665 117.245 119.914 -0.006 0.000 3.206 107 V HA 0.794 4.914 4.120 -0.000 0.000 0.305 107 V C 0.527 176.621 176.094 0.000 0.000 1.257 107 V CA -0.994 61.304 62.300 -0.003 0.000 1.057 107 V CB 1.540 33.362 31.823 -0.002 0.000 1.075 107 V HN 1.220 nan 8.190 nan 0.000 0.443 108 L N 1.813 123.038 121.223 0.003 0.000 2.485 108 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 108 L C -2.033 174.839 176.870 0.004 0.000 1.207 108 L CA -0.982 53.861 54.840 0.005 0.000 0.855 108 L CB 0.124 42.187 42.059 0.006 0.000 1.114 108 L HN 0.533 nan 8.230 nan 0.000 0.485 109 P HA 0.149 nan 4.420 nan 0.000 0.271 109 P C -1.028 176.274 177.300 0.004 0.000 1.226 109 P CA 0.092 63.195 63.100 0.005 0.000 0.765 109 P CB 0.505 32.208 31.700 0.006 0.000 0.835 110 N N 3.020 121.722 118.700 0.003 0.000 3.063 110 N HA 0.231 4.971 4.740 -0.000 0.000 0.242 110 N C -1.852 173.659 175.510 0.002 0.000 1.146 110 N CA -0.253 52.799 53.050 0.003 0.000 0.974 110 N CB 0.540 39.028 38.487 0.003 0.000 1.584 110 N HN 0.109 nan 8.380 nan 0.000 0.636 111 I N 2.159 122.730 120.570 0.002 0.000 2.378 111 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 111 I C 0.174 176.292 176.117 0.002 0.000 0.992 111 I CA -0.988 60.313 61.300 0.002 0.000 1.154 111 I CB 1.723 39.724 38.000 0.002 0.000 1.315 111 I HN 0.315 nan 8.210 nan 0.000 0.448 112 Q N 3.719 123.519 119.800 0.001 0.000 2.286 112 Q HA 0.058 4.398 4.340 -0.000 0.000 0.290 112 Q C 1.206 177.207 176.000 0.001 0.000 1.049 112 Q CA 0.212 56.016 55.803 0.001 0.000 0.923 112 Q CB 0.866 29.605 28.738 0.001 0.000 1.183 112 Q HN 0.745 nan 8.270 nan 0.000 0.383 113 S N 2.011 117.711 115.700 0.001 0.000 2.380 113 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 113 S C 1.883 176.484 174.600 0.001 0.000 1.050 113 S CA 1.981 60.182 58.200 0.001 0.000 1.100 113 S CB -0.659 62.542 63.200 0.001 0.000 0.984 113 S HN 0.712 nan 8.310 nan 0.000 0.434 114 V N 0.460 120.375 119.914 0.001 0.000 2.944 114 V HA -0.078 4.042 4.120 -0.000 0.000 0.265 114 V C 1.593 177.688 176.094 0.001 0.000 1.125 114 V CA 1.555 63.855 62.300 0.001 0.000 1.145 114 V CB -1.130 30.693 31.823 0.001 0.000 0.725 114 V HN 0.479 nan 8.190 nan 0.000 0.510 115 L N -0.597 120.626 121.223 0.001 0.000 2.509 115 L HA 0.316 4.656 4.340 -0.000 0.000 0.222 115 L C 1.038 177.909 176.870 0.001 0.000 1.123 115 L CA 0.038 54.879 54.840 0.001 0.000 0.856 115 L CB -0.164 41.896 42.059 0.001 0.000 0.985 115 L HN 0.277 nan 8.230 nan 0.000 0.456 116 L N 1.210 122.434 121.223 0.001 0.000 2.436 116 L HA 0.220 4.560 4.340 -0.000 0.000 0.265 116 L C -1.520 175.351 176.870 0.001 0.000 1.168 116 L CA -1.636 53.204 54.840 0.001 0.000 0.815 116 L CB -0.058 42.001 42.059 0.001 0.000 1.109 116 L HN -0.069 nan 8.230 nan 0.000 0.462 117 P HA 0.189 nan 4.420 nan 0.000 0.289 117 P C -0.956 176.344 177.300 0.001 0.000 1.299 117 P CA -0.543 62.557 63.100 0.001 0.000 0.766 117 P CB 0.613 32.313 31.700 0.001 0.000 1.226 118 K N 0.000 120.400 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 118 K CA 0.000 56.287 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543