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 1bng_1_A DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNcDRILYSS DWLIYKTTDc DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.049 176.094 -0.075 0.000 1.182 3 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 3 V CB 0.000 31.755 31.823 -0.114 0.000 1.184 4 I N 6.011 126.530 120.570 -0.084 0.000 2.287 4 I HA 0.491 4.661 4.170 0.000 0.000 0.290 4 I C 0.506 176.618 176.117 -0.009 0.000 1.069 4 I CA -0.140 61.134 61.300 -0.044 0.000 1.237 4 I CB 1.135 39.088 38.000 -0.079 0.000 1.418 4 I HN 0.921 nan 8.210 nan 0.000 0.481 5 N N 3.570 122.261 118.700 -0.015 0.000 2.232 5 N HA 0.017 4.757 4.740 0.000 0.000 0.240 5 N C -0.021 175.463 175.510 -0.044 0.000 1.307 5 N CA -0.380 52.667 53.050 -0.004 0.000 0.859 5 N CB 0.332 38.775 38.487 -0.074 0.000 1.260 5 N HN 0.498 nan 8.380 nan 0.000 0.501 6 T N -3.045 111.494 114.554 -0.025 0.000 2.943 6 T HA 0.449 4.799 4.350 0.000 0.000 0.284 6 T C 0.947 175.644 174.700 -0.005 0.000 1.015 6 T CA -0.591 61.489 62.100 -0.034 0.000 1.042 6 T CB 0.646 69.537 68.868 0.040 0.000 1.055 6 T HN -0.124 nan 8.240 nan 0.000 0.500 7 F N 0.731 120.717 119.950 0.060 0.000 2.120 7 F HA -0.078 4.449 4.527 0.000 0.000 0.300 7 F C 2.405 178.237 175.800 0.053 0.000 1.095 7 F CA 1.678 59.714 58.000 0.059 0.000 1.249 7 F CB -0.429 38.600 39.000 0.049 0.000 0.995 7 F HN 0.617 nan 8.300 nan 0.000 0.480 8 D N -0.460 120.080 120.400 0.233 0.000 2.123 8 D HA -0.076 4.564 4.640 0.000 0.000 0.200 8 D C 2.520 178.888 176.300 0.112 0.000 0.976 8 D CA 1.395 55.481 54.000 0.143 0.000 0.831 8 D CB -0.849 40.016 40.800 0.108 0.000 0.974 8 D HN 0.333 nan 8.370 nan 0.000 0.469 9 G N 1.113 109.975 108.800 0.102 0.000 2.459 9 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 9 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 9 G C 1.870 176.840 174.900 0.117 0.000 1.183 9 G CA 0.960 46.118 45.100 0.096 0.000 0.776 9 G HN 0.221 nan 8.290 nan 0.000 0.552 10 V N 1.489 121.456 119.914 0.088 0.000 2.358 10 V HA -0.050 4.070 4.120 0.000 0.000 0.246 10 V C 3.308 179.447 176.094 0.075 0.000 1.047 10 V CA 1.841 64.175 62.300 0.056 0.000 1.035 10 V CB -0.831 30.990 31.823 -0.003 0.000 0.658 10 V HN 0.494 nan 8.190 nan 0.000 0.452 11 A N 0.159 123.039 122.820 0.100 0.000 1.883 11 A HA -0.269 4.051 4.320 0.000 0.000 0.217 11 A C 2.006 179.622 177.584 0.054 0.000 1.186 11 A CA 2.192 54.289 52.037 0.100 0.000 0.624 11 A CB -0.647 18.428 19.000 0.126 0.000 0.822 11 A HN 0.526 nan 8.150 nan 0.000 0.444 12 D N -2.044 118.389 120.400 0.055 0.000 2.144 12 D HA -0.109 4.531 4.640 0.000 0.000 0.200 12 D C 1.659 177.937 176.300 -0.037 0.000 0.978 12 D CA 1.205 55.204 54.000 -0.002 0.000 0.833 12 D CB -0.383 40.429 40.800 0.020 0.000 0.961 12 D HN 0.584 nan 8.370 nan 0.000 0.470 13 Y N 1.200 121.466 120.300 -0.056 0.000 2.200 13 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 13 Y C 2.204 178.012 175.900 -0.154 0.000 1.137 13 Y CA 1.149 59.239 58.100 -0.017 0.000 1.163 13 Y CB -0.278 38.203 38.460 0.036 0.000 0.988 13 Y HN -0.098 nan 8.280 nan 0.000 0.518 14 L N -0.308 120.914 121.223 -0.002 0.000 2.093 14 L HA -0.249 4.091 4.340 0.000 0.000 0.208 14 L C 2.392 178.902 176.870 -0.601 0.000 1.085 14 L CA 1.445 56.163 54.840 -0.203 0.000 0.755 14 L CB -0.448 41.553 42.059 -0.098 0.000 0.904 14 L HN 0.291 nan 8.230 nan 0.000 0.435 15 Q N -1.135 118.395 119.800 -0.449 0.000 2.230 15 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 15 Q C 1.977 177.513 176.000 -0.773 0.000 0.963 15 Q CA 1.703 57.201 55.803 -0.507 0.000 0.866 15 Q CB 0.122 28.743 28.738 -0.194 0.000 0.931 15 Q HN 0.537 nan 8.270 nan 0.000 0.452 16 T N -0.613 113.397 114.554 -0.906 0.000 2.837 16 T HA -0.039 4.311 4.350 0.000 0.000 0.248 16 T C 1.132 174.898 174.700 -1.557 0.000 1.033 16 T CA 0.826 62.221 62.100 -1.175 0.000 1.150 16 T CB -0.255 67.778 68.868 -1.392 0.000 0.865 16 T HN 0.236 nan 8.240 nan 0.000 0.425 17 Y N 0.488 120.240 120.300 -0.913 0.000 2.500 17 Y HA 0.249 4.799 4.550 0.000 0.000 0.270 17 Y C 0.622 176.164 175.900 -0.597 0.000 1.134 17 Y CA -0.566 57.110 58.100 -0.706 0.000 1.293 17 Y CB -0.815 37.250 38.460 -0.659 0.000 1.063 17 Y HN 0.438 nan 8.280 nan 0.000 0.534 18 H N 0.131 118.931 119.070 -0.449 0.000 2.791 18 H HA -0.190 4.367 4.556 0.000 0.000 0.302 18 H C -0.147 175.209 175.328 0.047 0.000 1.198 18 H CA 0.767 56.498 56.048 -0.529 0.000 1.145 18 H CB -1.674 27.912 29.762 -0.293 0.000 1.385 18 H HN 0.461 nan 8.280 nan 0.000 0.409 19 K N -1.049 119.429 120.400 0.130 0.000 2.642 19 K HA 0.501 4.821 4.320 0.000 0.000 0.290 19 K C -1.226 175.497 176.600 0.206 0.000 1.006 19 K CA -1.110 55.312 56.287 0.225 0.000 0.869 19 K CB 1.525 34.162 32.500 0.227 0.000 1.499 19 K HN 0.023 nan 8.250 nan 0.000 0.403 20 L N 1.112 122.382 121.223 0.078 0.000 2.466 20 L HA 0.404 4.744 4.340 0.000 0.000 0.257 20 L C -2.019 174.768 176.870 -0.137 0.000 1.189 20 L CA -1.969 52.807 54.840 -0.106 0.000 0.813 20 L CB 0.449 42.370 42.059 -0.230 0.000 1.118 20 L HN 0.561 nan 8.230 nan 0.000 0.471 21 P HA 0.043 nan 4.420 nan 0.000 0.273 21 P C -0.344 176.895 177.300 -0.101 0.000 1.250 21 P CA -0.319 62.415 63.100 -0.610 0.000 0.793 21 P CB 0.469 31.764 31.700 -0.674 0.000 1.011 22 D N 0.024 120.366 120.400 -0.097 0.000 2.309 22 D HA -0.118 4.522 4.640 0.000 0.000 0.212 22 D C 1.180 177.458 176.300 -0.038 0.000 0.968 22 D CA 0.879 54.864 54.000 -0.026 0.000 0.882 22 D CB -0.453 40.328 40.800 -0.033 0.000 0.918 22 D HN 0.486 nan 8.370 nan 0.000 0.503 23 N N -0.167 118.476 118.700 -0.094 0.000 2.461 23 N HA -0.149 4.592 4.740 0.000 0.000 0.188 23 N C -0.145 175.179 175.510 -0.310 0.000 1.134 23 N CA 0.041 52.968 53.050 -0.205 0.000 0.878 23 N CB -0.137 38.186 38.487 -0.272 0.000 0.972 23 N HN 0.161 nan 8.380 nan 0.000 0.456 24 Y N 1.379 121.630 120.300 -0.081 0.000 2.361 24 Y HA 0.524 5.074 4.550 0.001 0.000 0.332 24 Y C 0.635 176.506 175.900 -0.049 0.000 1.101 24 Y CA -1.034 57.026 58.100 -0.065 0.000 1.137 24 Y CB 1.358 39.791 38.460 -0.045 0.000 1.207 24 Y HN -0.017 nan 8.280 nan 0.000 0.463 25 I N -0.872 119.746 120.570 0.080 0.000 2.802 25 I HA 0.641 4.812 4.170 0.000 0.000 0.298 25 I C -0.275 175.857 176.117 0.025 0.000 1.176 25 I CA -1.033 60.284 61.300 0.028 0.000 1.025 25 I CB 2.259 40.238 38.000 -0.036 0.000 1.243 25 I HN 0.560 nan 8.210 nan 0.000 0.424 26 T N 0.817 115.396 114.554 0.041 0.000 2.828 26 T HA 0.359 4.709 4.350 0.000 0.000 0.290 26 T C 0.784 175.494 174.700 0.017 0.000 1.019 26 T CA -0.410 61.719 62.100 0.048 0.000 1.031 26 T CB 1.410 70.320 68.868 0.071 0.000 1.001 26 T HN 0.822 nan 8.240 nan 0.000 0.531 27 K N 0.511 120.941 120.400 0.050 0.000 2.032 27 K HA -0.131 4.189 4.320 0.000 0.000 0.209 27 K C 2.794 179.499 176.600 0.175 0.000 1.048 27 K CA 1.758 58.116 56.287 0.119 0.000 0.927 27 K CB -0.415 32.207 32.500 0.204 0.000 0.712 27 K HN 0.799 nan 8.250 nan 0.000 0.441 28 S N 0.994 116.769 115.700 0.125 0.000 2.382 28 S HA -0.165 4.305 4.470 0.000 0.000 0.228 28 S C 1.817 176.476 174.600 0.100 0.000 1.027 28 S CA 1.093 59.360 58.200 0.112 0.000 0.991 28 S CB -0.231 63.017 63.200 0.080 0.000 0.823 28 S HN 0.293 nan 8.310 nan 0.000 0.469 29 E N 1.843 122.089 120.200 0.076 0.000 2.051 29 E HA -0.043 4.307 4.350 0.000 0.000 0.192 29 E C 2.513 179.152 176.600 0.064 0.000 0.991 29 E CA 1.071 57.504 56.400 0.056 0.000 0.799 29 E CB -0.476 29.246 29.700 0.035 0.000 0.748 29 E HN 0.694 nan 8.360 nan 0.000 0.449 30 A N 1.185 124.039 122.820 0.057 0.000 1.883 30 A HA -0.289 4.031 4.320 0.000 0.000 0.217 30 A C 2.070 179.811 177.584 0.261 0.000 1.186 30 A CA 1.644 53.724 52.037 0.071 0.000 0.624 30 A CB -0.557 18.349 19.000 -0.156 0.000 0.822 30 A HN 0.187 nan 8.150 nan 0.000 0.444 31 Q N -0.862 119.122 119.800 0.306 0.000 2.124 31 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 31 Q C 2.336 178.418 176.000 0.137 0.000 0.977 31 Q CA 1.403 57.352 55.803 0.243 0.000 0.850 31 Q CB -0.373 28.473 28.738 0.180 0.000 0.901 31 Q HN 0.706 nan 8.270 nan 0.000 0.429 32 A N 0.338 123.224 122.820 0.109 0.000 2.015 32 A HA -0.097 4.223 4.320 0.000 0.000 0.219 32 A C 1.759 179.383 177.584 0.067 0.000 1.163 32 A CA 0.898 52.978 52.037 0.072 0.000 0.646 32 A CB -0.304 18.731 19.000 0.058 0.000 0.806 32 A HN 0.309 nan 8.150 nan 0.000 0.448 33 L N -1.198 120.074 121.223 0.082 0.000 2.591 33 L HA 0.222 4.562 4.340 0.000 0.000 0.228 33 L C 1.434 178.354 176.870 0.085 0.000 1.133 33 L CA 0.502 55.385 54.840 0.071 0.000 0.880 33 L CB -0.094 42.002 42.059 0.062 0.000 1.033 33 L HN 0.557 nan 8.230 nan 0.000 0.450 34 G N -0.823 108.037 108.800 0.100 0.000 2.140 34 G HA2 -0.291 3.669 3.960 0.000 0.000 0.211 34 G HA3 -0.291 3.669 3.960 0.000 0.000 0.211 34 G C -0.285 174.691 174.900 0.127 0.000 1.013 34 G CA -0.376 44.773 45.100 0.082 0.000 0.705 34 G HN 0.333 nan 8.290 nan 0.000 0.508 35 W N 1.201 122.492 121.300 -0.015 0.000 2.303 35 W HA 0.533 5.193 4.660 0.000 0.000 0.318 35 W C -0.143 176.363 176.519 -0.022 0.000 1.362 35 W CA -0.691 56.638 57.345 -0.025 0.000 1.234 35 W CB 0.901 30.343 29.460 -0.029 0.000 1.248 35 W HN 0.352 nan 8.180 nan 0.000 0.546 36 V N 9.225 128.849 119.914 -0.484 0.000 2.350 36 V HA 0.347 4.467 4.120 0.000 0.000 0.285 36 V C 1.069 176.658 176.094 -0.841 0.000 1.014 36 V CA -0.194 61.768 62.300 -0.564 0.000 0.831 36 V CB 0.312 31.987 31.823 -0.247 0.000 1.000 36 V HN 0.863 nan 8.190 nan 0.000 0.433 37 A N 3.763 125.916 122.820 -1.111 0.000 1.892 37 A HA -0.149 4.171 4.320 0.000 0.000 0.218 37 A C 2.208 179.668 177.584 -0.207 0.000 1.188 37 A CA 2.576 54.149 52.037 -0.772 0.000 0.631 37 A CB -0.458 18.166 19.000 -0.626 0.000 0.822 37 A HN 0.728 nan 8.150 nan 0.000 0.447 38 S N -0.374 115.250 115.700 -0.126 0.000 2.507 38 S HA -0.067 4.403 4.470 0.000 0.000 0.235 38 S C 1.423 176.105 174.600 0.137 0.000 0.988 38 S CA 1.394 59.649 58.200 0.092 0.000 0.944 38 S CB -0.114 63.102 63.200 0.026 0.000 0.762 38 S HN 0.692 nan 8.310 nan 0.000 0.526 39 K N 0.247 120.587 120.400 -0.100 0.000 2.358 39 K HA 0.262 4.582 4.320 0.000 0.000 0.200 39 K C 0.995 177.307 176.600 -0.480 0.000 1.030 39 K CA 0.323 56.523 56.287 -0.146 0.000 1.097 39 K CB 0.480 32.922 32.500 -0.098 0.000 0.862 39 K HN 0.249 nan 8.250 nan 0.000 0.534 40 G N 4.023 112.347 108.800 -0.793 0.000 2.356 40 G HA2 -0.276 3.684 3.960 0.000 0.000 0.296 40 G HA3 -0.276 3.684 3.960 0.000 0.000 0.296 40 G C 0.257 175.006 174.900 -0.252 0.000 1.022 40 G CA 0.766 45.343 45.100 -0.872 0.000 0.961 40 G HN 0.545 nan 8.290 nan 0.000 0.510 41 N N -0.481 118.203 118.700 -0.027 0.000 2.268 41 N HA 0.156 4.896 4.740 0.000 0.000 0.204 41 N C 1.767 177.395 175.510 0.196 0.000 1.124 41 N CA 0.307 53.400 53.050 0.073 0.000 0.838 41 N CB 0.087 38.596 38.487 0.038 0.000 0.994 41 N HN 0.437 nan 8.380 nan 0.000 0.489 42 L N 1.304 122.700 121.223 0.287 0.000 1.997 42 L HA -0.150 4.190 4.340 0.000 0.000 0.216 42 L C 2.331 179.249 176.870 0.079 0.000 1.074 42 L CA 2.163 57.057 54.840 0.090 0.000 0.763 42 L CB -1.010 40.886 42.059 -0.272 0.000 0.890 42 L HN 0.281 nan 8.230 nan 0.000 0.434 43 A N -1.158 121.740 122.820 0.130 0.000 1.978 43 A HA -0.245 4.075 4.320 0.000 0.000 0.220 43 A C 1.970 179.572 177.584 0.029 0.000 1.170 43 A CA 2.005 54.078 52.037 0.061 0.000 0.636 43 A CB -0.799 18.208 19.000 0.012 0.000 0.810 43 A HN 0.600 nan 8.150 nan 0.000 0.448 44 D N -0.565 119.860 120.400 0.040 0.000 2.123 44 D HA -0.093 4.547 4.640 0.000 0.000 0.200 44 D C 2.181 178.500 176.300 0.031 0.000 0.976 44 D CA 1.943 55.960 54.000 0.029 0.000 0.831 44 D CB -0.329 40.489 40.800 0.030 0.000 0.974 44 D HN 0.495 nan 8.370 nan 0.000 0.469 45 V N -2.033 117.912 119.914 0.050 0.000 3.174 45 V HA 0.457 4.577 4.120 0.000 0.000 0.254 45 V C 0.871 176.979 176.094 0.024 0.000 1.120 45 V CA 0.838 63.167 62.300 0.048 0.000 1.114 45 V CB -0.035 31.841 31.823 0.088 0.000 0.756 45 V HN 0.083 nan 8.190 nan 0.000 0.467 46 A N 0.898 123.723 122.820 0.007 0.000 3.300 46 A HA 0.719 5.040 4.320 0.000 0.000 0.300 46 A C -2.930 174.638 177.584 -0.026 0.000 1.099 46 A CA -1.177 50.847 52.037 -0.022 0.000 0.846 46 A CB 0.087 19.056 19.000 -0.052 0.000 1.255 46 A HN 0.368 nan 8.150 nan 0.000 0.519 47 P HA 0.243 nan 4.420 nan 0.000 0.262 47 P C 1.270 178.545 177.300 -0.041 0.000 1.182 47 P CA 2.268 65.353 63.100 -0.024 0.000 0.761 47 P CB 0.709 32.395 31.700 -0.023 0.000 0.795 48 G N 1.475 110.246 108.800 -0.048 0.000 2.189 48 G HA2 -0.238 3.723 3.960 0.000 0.000 0.267 48 G HA3 -0.238 3.723 3.960 0.000 0.000 0.267 48 G C 0.147 174.988 174.900 -0.098 0.000 0.975 48 G CA 0.061 45.117 45.100 -0.073 0.000 0.644 48 G HN 0.512 nan 8.290 nan 0.000 0.537 49 K N 0.399 120.746 120.400 -0.089 0.000 2.123 49 K HA 0.751 5.072 4.320 0.000 0.000 0.248 49 K C -0.157 176.346 176.600 -0.163 0.000 0.969 49 K CA -0.368 55.822 56.287 -0.160 0.000 0.882 49 K CB 1.832 34.244 32.500 -0.148 0.000 1.080 49 K HN 0.147 nan 8.250 nan 0.000 0.441 50 S N 0.845 116.341 115.700 -0.339 0.000 2.599 50 S HA 0.491 4.961 4.470 0.000 0.000 0.294 50 S C -0.176 174.224 174.600 -0.333 0.000 1.094 50 S CA -0.857 57.107 58.200 -0.394 0.000 0.931 50 S CB 1.154 64.071 63.200 -0.472 0.000 1.093 50 S HN 0.319 nan 8.310 nan 0.000 0.488 51 I N 2.285 122.667 120.570 -0.313 0.000 2.496 51 I HA 0.575 4.746 4.170 0.000 0.000 0.285 51 I C 0.875 177.096 176.117 0.174 0.000 1.080 51 I CA 0.519 61.723 61.300 -0.160 0.000 1.404 51 I CB 0.022 37.846 38.000 -0.293 0.000 1.403 51 I HN 0.841 nan 8.210 nan 0.000 0.539 52 G N 2.600 111.547 108.800 0.244 0.000 2.556 52 G HA2 0.511 4.471 3.960 0.000 0.000 0.294 52 G HA3 0.511 4.471 3.960 0.000 0.000 0.294 52 G C -0.049 174.949 174.900 0.163 0.000 1.516 52 G CA 0.125 45.370 45.100 0.241 0.000 0.824 52 G HN 0.959 nan 8.290 nan 0.000 0.535 53 G N -0.117 108.782 108.800 0.164 0.000 2.179 53 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 53 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 53 G C -0.094 174.887 174.900 0.135 0.000 0.990 53 G CA 0.351 45.565 45.100 0.189 0.000 0.646 53 G HN 0.804 nan 8.290 nan 0.000 0.517 54 D N 0.965 121.438 120.400 0.122 0.000 2.313 54 D HA 0.381 5.021 4.640 0.000 0.000 0.247 54 D C 1.095 177.448 176.300 0.088 0.000 1.094 54 D CA -0.319 53.741 54.000 0.100 0.000 0.925 54 D CB 1.076 41.942 40.800 0.111 0.000 1.188 54 D HN 0.056 nan 8.370 nan 0.000 0.430 55 I N 1.730 122.339 120.570 0.064 0.000 2.683 55 I HA -0.052 4.118 4.170 0.000 0.000 0.286 55 I C 0.196 176.378 176.117 0.109 0.000 1.175 55 I CA 0.263 61.595 61.300 0.053 0.000 1.429 55 I CB -0.427 37.582 38.000 0.015 0.000 1.371 55 I HN 0.239 nan 8.210 nan 0.000 0.569 56 F N 5.782 125.719 119.950 -0.022 0.000 2.402 56 F HA 0.266 4.794 4.527 0.000 0.000 0.355 56 F C 1.345 177.118 175.800 -0.045 0.000 1.123 56 F CA -0.153 57.822 58.000 -0.040 0.000 1.021 56 F CB 1.534 40.524 39.000 -0.018 0.000 1.160 56 F HN 0.508 nan 8.300 nan 0.000 0.451 57 S N 3.589 118.905 115.700 -0.641 0.000 2.374 57 S HA -0.263 4.207 4.470 0.000 0.000 0.227 57 S C 0.962 175.267 174.600 -0.492 0.000 1.037 57 S CA 1.967 59.877 58.200 -0.484 0.000 1.024 57 S CB -0.536 62.387 63.200 -0.462 0.000 0.861 57 S HN 0.880 nan 8.310 nan 0.000 0.456 58 N N -0.669 117.474 118.700 -0.928 0.000 2.758 58 N HA -0.218 4.522 4.740 0.000 0.000 0.248 58 N C 0.627 175.963 175.510 -0.290 0.000 1.076 58 N CA 1.267 54.037 53.050 -0.467 0.000 0.696 58 N CB -1.611 36.744 38.487 -0.221 0.000 0.979 58 N HN 0.425 nan 8.380 nan 0.000 0.550 59 R N -0.038 120.258 120.500 -0.339 0.000 2.096 59 R HA -0.057 4.283 4.340 0.000 0.000 0.240 59 R C 2.300 178.529 176.300 -0.118 0.000 1.139 59 R CA 2.682 58.662 56.100 -0.200 0.000 0.952 59 R CB -1.884 nan 30.300 nan 0.000 0.854 59 R HN 0.827 nan 8.270 nan 0.000 0.436 60 E N 0.097 120.243 120.200 -0.089 0.000 2.463 60 E HA 0.359 4.709 4.350 0.000 0.000 0.191 60 E C 1.669 178.249 176.600 -0.033 0.000 1.083 60 E CA 0.756 57.136 56.400 -0.033 0.000 0.872 60 E CB -1.132 28.579 29.700 0.017 0.000 0.966 60 E HN 1.676 nan 8.360 nan 0.000 0.491 61 G N 0.783 109.541 108.800 -0.070 0.000 2.341 61 G HA2 -0.376 3.584 3.960 0.000 0.000 0.292 61 G HA3 -0.376 3.584 3.960 0.000 0.000 0.292 61 G C 1.080 175.927 174.900 -0.089 0.000 1.021 61 G CA 0.913 45.965 45.100 -0.079 0.000 0.905 61 G HN 0.550 nan 8.290 nan 0.000 0.508 62 K N -1.317 119.026 120.400 -0.095 0.000 2.296 62 K HA 0.210 4.531 4.320 0.000 0.000 0.200 62 K C 1.207 177.620 176.600 -0.313 0.000 1.048 62 K CA 0.434 56.674 56.287 -0.077 0.000 0.966 62 K CB 0.150 32.744 32.500 0.157 0.000 0.754 62 K HN 0.468 nan 8.250 nan 0.000 0.466 63 L N 2.088 122.974 121.223 -0.562 0.000 2.322 63 L HA 0.291 4.631 4.340 0.000 0.000 0.279 63 L C -2.311 174.318 176.870 -0.400 0.000 1.036 63 L CA -2.660 51.646 54.840 -0.890 0.000 0.807 63 L CB 1.010 41.999 42.059 -1.782 0.000 1.226 63 L HN -0.157 nan 8.230 nan 0.000 0.433 64 P HA -0.002 nan 4.420 nan 0.000 0.258 64 P C -0.006 177.438 177.300 0.240 0.000 1.187 64 P CA 0.093 63.235 63.100 0.069 0.000 0.767 64 P CB 0.262 32.058 31.700 0.160 0.000 0.770 65 G N 2.818 111.696 108.800 0.129 0.000 2.580 65 G HA2 0.559 4.519 3.960 0.000 0.000 0.278 65 G HA3 0.559 4.519 3.960 0.000 0.000 0.278 65 G C -0.732 174.220 174.900 0.088 0.000 1.212 65 G CA -0.371 44.813 45.100 0.141 0.000 0.939 65 G HN 0.587 nan 8.290 nan 0.000 0.513 66 K N -1.076 119.352 120.400 0.048 0.000 2.653 66 K HA 0.298 4.618 4.320 0.000 0.000 0.274 66 K C -1.039 175.550 176.600 -0.019 0.000 0.974 66 K CA -0.601 55.687 56.287 0.002 0.000 0.868 66 K CB 1.451 33.937 32.500 -0.023 0.000 1.408 66 K HN 0.612 nan 8.250 nan 0.000 0.397 67 S N 1.401 117.087 115.700 -0.023 0.000 2.488 67 S HA 0.436 4.906 4.470 0.000 0.000 0.278 67 S C 0.993 175.562 174.600 -0.050 0.000 1.259 67 S CA 1.634 59.816 58.200 -0.030 0.000 1.061 67 S CB 0.030 63.215 63.200 -0.024 0.000 0.910 67 S HN 1.057 nan 8.310 nan 0.000 0.491 68 G N 4.109 112.874 108.800 -0.059 0.000 2.176 68 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 68 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 68 G C 0.119 174.942 174.900 -0.127 0.000 0.979 68 G CA 0.287 45.339 45.100 -0.081 0.000 0.641 68 G HN 0.818 nan 8.290 nan 0.000 0.530 69 R N 0.967 121.379 120.500 -0.145 0.000 2.265 69 R HA 0.560 4.900 4.340 0.000 0.000 0.319 69 R C -0.741 175.397 176.300 -0.269 0.000 1.006 69 R CA -0.005 55.939 56.100 -0.259 0.000 0.880 69 R CB 0.624 30.750 30.300 -0.290 0.000 1.077 69 R HN 0.096 nan 8.270 nan 0.000 0.454 70 T N 4.281 118.623 114.554 -0.354 0.000 2.823 70 T HA 0.334 4.684 4.350 0.000 0.000 0.279 70 T C -1.141 173.319 174.700 -0.400 0.000 0.998 70 T CA -0.281 61.660 62.100 -0.266 0.000 0.994 70 T CB 0.657 69.410 68.868 -0.193 0.000 0.960 70 T HN 0.482 nan 8.240 nan 0.000 0.448 71 W N 2.114 123.326 121.300 -0.147 0.000 2.520 71 W HA 0.672 5.332 4.660 0.000 0.000 0.323 71 W C 0.576 176.979 176.519 -0.193 0.000 1.062 71 W CA -0.872 56.374 57.345 -0.164 0.000 1.215 71 W CB 1.240 30.688 29.460 -0.020 0.000 1.340 71 W HN 0.337 nan 8.180 nan 0.000 0.516 72 R N 1.348 121.727 120.500 -0.202 0.000 2.867 72 R HA 0.515 4.855 4.340 0.000 0.000 0.268 72 R C -0.742 175.378 176.300 -0.301 0.000 1.014 72 R CA -1.110 54.788 56.100 -0.337 0.000 0.946 72 R CB 2.630 32.531 30.300 -0.665 0.000 1.208 72 R HN 0.624 nan 8.270 nan 0.000 0.477 73 E N 0.237 120.431 120.200 -0.009 0.000 2.392 73 E HA 0.831 5.181 4.350 0.000 0.000 0.269 73 E C -1.646 175.101 176.600 0.244 0.000 0.924 73 E CA -1.282 55.219 56.400 0.168 0.000 0.784 73 E CB 2.244 32.077 29.700 0.222 0.000 1.292 73 E HN 0.550 nan 8.360 nan 0.000 0.447 74 A N 1.438 124.388 122.820 0.216 0.000 2.547 74 A HA 0.468 4.788 4.320 0.000 0.000 0.297 74 A C -1.685 175.989 177.584 0.150 0.000 1.056 74 A CA -0.939 51.165 52.037 0.112 0.000 0.688 74 A CB 1.474 20.320 19.000 -0.256 0.000 1.282 74 A HN 0.608 nan 8.150 nan 0.000 0.400 75 D N 1.113 121.652 120.400 0.231 0.000 2.345 75 D HA 0.514 5.154 4.640 0.000 0.000 0.247 75 D C 0.012 176.388 176.300 0.126 0.000 1.108 75 D CA 0.505 54.585 54.000 0.133 0.000 0.894 75 D CB 0.677 41.505 40.800 0.046 0.000 1.203 75 D HN 0.312 nan 8.370 nan 0.000 0.430 76 I N 2.164 122.704 120.570 -0.049 0.000 2.646 76 I HA 0.212 4.382 4.170 0.000 0.000 0.299 76 I C 0.397 176.420 176.117 -0.157 0.000 1.036 76 I CA -0.631 60.531 61.300 -0.230 0.000 1.074 76 I CB 1.630 39.138 38.000 -0.821 0.000 1.258 76 I HN 0.365 nan 8.210 nan 0.000 0.430 77 N N 2.162 120.779 118.700 -0.137 0.000 2.753 77 N HA -0.293 4.447 4.740 0.000 0.000 0.251 77 N C -0.497 175.013 175.510 -0.000 0.000 1.097 77 N CA 0.815 53.825 53.050 -0.068 0.000 0.786 77 N CB -1.741 36.708 38.487 -0.063 0.000 1.137 77 N HN 0.655 nan 8.380 nan 0.000 0.566 78 Y N 1.073 121.315 120.300 -0.096 0.000 2.304 78 Y HA 0.435 4.985 4.550 0.000 0.000 0.328 78 Y C 1.795 177.638 175.900 -0.095 0.000 1.123 78 Y CA 0.981 59.032 58.100 -0.081 0.000 1.218 78 Y CB 0.862 39.267 38.460 -0.092 0.000 1.207 78 Y HN 0.178 nan 8.280 nan 0.000 0.495 79 T N -0.458 113.566 114.554 -0.884 0.000 3.176 79 T HA 0.347 4.697 4.350 0.000 0.000 0.259 79 T C 0.087 174.229 174.700 -0.930 0.000 0.978 79 T CA 0.472 62.172 62.100 -0.668 0.000 1.050 79 T CB -0.347 68.329 68.868 -0.321 0.000 1.136 79 T HN 0.690 nan 8.240 nan 0.000 0.465 80 S N -0.698 114.403 115.700 -0.999 0.000 2.636 80 S HA 0.677 5.148 4.470 0.000 0.000 0.268 80 S C 0.350 174.803 174.600 -0.244 0.000 1.159 80 S CA -0.082 57.797 58.200 -0.536 0.000 0.815 80 S CB 1.078 64.142 63.200 -0.226 0.000 1.130 80 S HN 1.775 nan 8.310 nan 0.000 0.471 81 G N 0.401 109.207 108.800 0.010 0.000 2.553 81 G HA2 -0.063 3.898 3.960 0.000 0.000 0.242 81 G HA3 -0.063 3.898 3.960 0.000 0.000 0.242 81 G C -0.581 174.441 174.900 0.203 0.000 1.277 81 G CA -0.227 44.924 45.100 0.085 0.000 0.910 81 G HN 1.145 nan 8.290 nan 0.000 0.576 82 F N 1.802 121.893 119.950 0.235 0.000 2.496 82 F HA 0.481 5.009 4.527 0.000 0.000 0.344 82 F C 1.849 177.835 175.800 0.310 0.000 1.155 82 F CA 0.185 58.334 58.000 0.248 0.000 1.302 82 F CB 0.522 39.616 39.000 0.156 0.000 1.159 82 F HN 0.473 nan 8.300 nan 0.000 0.595 83 R N 1.500 122.259 120.500 0.431 0.000 2.738 83 R HA 0.108 4.448 4.340 0.000 0.000 0.268 83 R C 0.031 176.492 176.300 0.268 0.000 1.062 83 R CA -0.469 55.796 56.100 0.274 0.000 1.158 83 R CB 0.250 30.635 30.300 0.142 0.000 1.046 83 R HN 0.711 nan 8.270 nan 0.000 0.493 84 N N -0.516 118.308 118.700 0.207 0.000 2.681 84 N HA 0.125 4.865 4.740 0.000 0.000 0.311 84 N C -0.293 175.264 175.510 0.079 0.000 1.303 84 N CA -0.714 52.419 53.050 0.137 0.000 0.926 84 N CB 0.204 38.765 38.487 0.124 0.000 1.136 84 N HN 0.406 nan 8.380 nan 0.000 0.592 85 c N -0.921 117.702 118.600 0.038 0.000 3.000 85 c HA 0.352 4.923 4.570 0.000 0.000 0.286 85 c C -0.697 173.356 174.090 -0.062 0.000 1.343 85 c CA -0.332 55.978 56.329 -0.031 0.000 1.742 85 c CB -1.741 40.750 42.510 -0.031 0.000 2.200 85 c HN 0.493 nan 8.230 nan 0.000 0.621 86 D N 2.292 122.695 120.400 0.004 0.000 2.277 86 D HA 0.375 5.015 4.640 0.000 0.000 0.249 86 D C 0.240 176.536 176.300 -0.006 0.000 1.134 86 D CA 0.582 54.618 54.000 0.059 0.000 0.863 86 D CB 0.697 41.514 40.800 0.028 0.000 1.143 86 D HN 0.299 nan 8.370 nan 0.000 0.458 87 R N 1.793 122.336 120.500 0.071 0.000 2.668 87 R HA 0.518 4.858 4.340 0.000 0.000 0.272 87 R C -0.755 175.705 176.300 0.267 0.000 1.019 87 R CA -0.788 55.355 56.100 0.070 0.000 0.894 87 R CB 2.064 32.329 30.300 -0.058 0.000 1.228 87 R HN 0.409 nan 8.270 nan 0.000 0.460 88 I N 2.118 122.834 120.570 0.243 0.000 2.441 88 I HA 0.420 4.590 4.170 0.000 0.000 0.295 88 I C -1.098 175.229 176.117 0.350 0.000 0.994 88 I CA -1.092 60.420 61.300 0.354 0.000 1.144 88 I CB 1.372 39.550 38.000 0.297 0.000 1.314 88 I HN 0.405 nan 8.210 nan 0.000 0.445 89 L N 8.290 129.744 121.223 0.385 0.000 2.349 89 L HA 0.431 4.771 4.340 0.000 0.000 0.278 89 L C -1.347 175.888 176.870 0.609 0.000 0.996 89 L CA -0.486 54.557 54.840 0.337 0.000 0.825 89 L CB 1.425 43.491 42.059 0.012 0.000 1.243 89 L HN 0.452 nan 8.230 nan 0.000 0.412 90 Y N 1.237 121.790 120.300 0.421 0.000 2.425 90 Y HA 0.852 5.402 4.550 0.000 0.000 0.344 90 Y C -0.133 175.782 175.900 0.024 0.000 0.969 90 Y CA -1.350 56.934 58.100 0.306 0.000 1.052 90 Y CB 1.338 39.955 38.460 0.262 0.000 1.215 90 Y HN 0.514 nan 8.280 nan 0.000 0.451 91 S N 0.600 116.049 115.700 -0.417 0.000 2.713 91 S HA 0.341 4.811 4.470 0.000 0.000 0.283 91 S C 0.770 174.850 174.600 -0.868 0.000 1.161 91 S CA -0.182 57.390 58.200 -1.047 0.000 0.999 91 S CB 1.193 63.320 63.200 -1.788 0.000 1.039 91 S HN 0.939 nan 8.310 nan 0.000 0.548 92 S N 0.107 115.313 115.700 -0.823 0.000 2.442 92 S HA -0.113 4.357 4.470 0.000 0.000 0.236 92 S C 0.615 174.634 174.600 -0.968 0.000 1.007 92 S CA 0.975 58.690 58.200 -0.807 0.000 0.965 92 S CB -0.817 62.093 63.200 -0.484 0.000 0.773 92 S HN 0.894 nan 8.310 nan 0.000 0.504 93 D N -0.820 119.137 120.400 -0.739 0.000 2.525 93 D HA 0.110 4.750 4.640 0.000 0.000 0.229 93 D C -0.439 175.714 176.300 -0.245 0.000 1.202 93 D CA -0.879 52.846 54.000 -0.459 0.000 0.828 93 D CB -1.442 39.217 40.800 -0.234 0.000 1.008 93 D HN 0.581 nan 8.370 nan 0.000 0.493 94 W N 0.401 121.681 121.300 -0.032 0.000 5.121 94 W HA -0.238 4.422 4.660 0.000 0.000 0.372 94 W C -0.518 176.040 176.519 0.065 0.000 1.394 94 W CA -0.432 56.944 57.345 0.052 0.000 0.885 94 W CB -2.216 27.290 29.460 0.076 0.000 2.520 94 W HN 0.093 nan 8.180 nan 0.000 1.455 95 L N 2.048 123.346 121.223 0.125 0.000 2.349 95 L HA 0.469 4.809 4.340 0.000 0.000 0.275 95 L C 0.908 178.017 176.870 0.397 0.000 1.115 95 L CA -0.728 54.258 54.840 0.244 0.000 0.820 95 L CB 0.352 42.615 42.059 0.339 0.000 1.135 95 L HN -0.074 nan 8.230 nan 0.000 0.445 96 I N 2.752 123.518 120.570 0.327 0.000 2.436 96 I HA 0.388 4.558 4.170 0.000 0.000 0.289 96 I C -0.763 175.450 176.117 0.161 0.000 1.010 96 I CA -0.508 61.013 61.300 0.369 0.000 1.098 96 I CB 1.574 39.739 38.000 0.276 0.000 1.266 96 I HN 0.447 nan 8.210 nan 0.000 0.434 97 Y N 4.337 124.806 120.300 0.281 0.000 2.598 97 Y HA 0.578 5.128 4.550 0.000 0.000 0.340 97 Y C 0.142 176.165 175.900 0.205 0.000 1.038 97 Y CA -0.766 57.447 58.100 0.188 0.000 1.100 97 Y CB 2.237 40.752 38.460 0.092 0.000 1.281 97 Y HN 0.513 nan 8.280 nan 0.000 0.488 98 K N -0.577 120.006 120.400 0.305 0.000 2.443 98 K HA 0.826 5.146 4.320 0.000 0.000 0.251 98 K C -1.503 175.181 176.600 0.141 0.000 0.972 98 K CA -0.788 55.611 56.287 0.188 0.000 0.833 98 K CB 2.467 34.839 32.500 -0.214 0.000 1.317 98 K HN 0.569 nan 8.250 nan 0.000 0.441 99 T N 0.103 114.701 114.554 0.073 0.000 2.993 99 T HA 0.353 4.703 4.350 0.000 0.000 0.312 99 T C -0.529 174.157 174.700 -0.024 0.000 1.115 99 T CA -0.317 61.700 62.100 -0.138 0.000 1.027 99 T CB 1.477 70.078 68.868 -0.445 0.000 1.116 99 T HN 0.811 nan 8.240 nan 0.000 0.464 100 T N -0.057 114.446 114.554 -0.084 0.000 3.231 100 T HA 0.295 4.645 4.350 0.000 0.000 0.292 100 T C -0.053 174.607 174.700 -0.067 0.000 1.001 100 T CA -0.063 62.034 62.100 -0.004 0.000 0.920 100 T CB -0.127 68.758 68.868 0.028 0.000 1.140 100 T HN 0.622 nan 8.240 nan 0.000 0.525 101 D N -0.492 119.820 120.400 -0.147 0.000 2.785 101 D HA 0.210 4.850 4.640 0.000 0.000 0.324 101 D C 0.151 176.364 176.300 -0.144 0.000 1.523 101 D CA -0.788 53.138 54.000 -0.123 0.000 0.789 101 D CB -1.134 39.600 40.800 -0.110 0.000 1.171 101 D HN 0.236 nan 8.370 nan 0.000 0.447 102 c N 1.180 119.640 118.600 -0.233 0.000 4.067 102 c HA -0.207 4.363 4.570 0.000 0.000 0.305 102 c C 0.124 174.177 174.090 -0.062 0.000 1.305 102 c CA 0.315 56.487 56.329 -0.262 0.000 2.111 102 c CB -2.748 39.762 42.510 -0.001 0.000 1.339 102 c HN 0.692 nan 8.230 nan 0.000 0.668 103 Y N -2.795 117.423 120.300 -0.138 0.000 4.409 103 Y HA -0.368 4.182 4.550 0.000 0.000 0.228 103 Y C 1.480 177.180 175.900 -0.333 0.000 1.108 103 Y CA 1.473 59.430 58.100 -0.238 0.000 1.955 103 Y CB -2.020 36.586 38.460 0.244 0.000 1.615 103 Y HN 0.707 nan 8.280 nan 0.000 0.665 104 Q N 0.294 119.958 119.800 -0.227 0.000 2.020 104 Q HA -0.016 4.324 4.340 0.000 0.000 0.198 104 Q C 1.131 176.976 176.000 -0.259 0.000 0.974 104 Q CA 1.659 57.376 55.803 -0.143 0.000 0.829 104 Q CB 0.216 28.903 28.738 -0.085 0.000 0.894 104 Q HN 0.607 nan 8.270 nan 0.000 0.433 105 T N -1.978 112.311 114.554 -0.443 0.000 2.900 105 T HA 0.626 4.976 4.350 0.000 0.000 0.295 105 T C -0.891 173.435 174.700 -0.624 0.000 1.044 105 T CA -0.812 61.068 62.100 -0.368 0.000 0.995 105 T CB 1.203 69.984 68.868 -0.144 0.000 1.072 105 T HN -0.049 nan 8.240 nan 0.000 0.473 106 F N 1.357 121.308 119.950 0.003 0.000 2.532 106 F HA 0.719 5.247 4.527 0.000 0.000 0.321 106 F C 0.690 176.568 175.800 0.131 0.000 1.089 106 F CA -0.596 57.429 58.000 0.042 0.000 0.926 106 F CB 2.662 41.637 39.000 -0.042 0.000 1.168 106 F HN 0.933 nan 8.300 nan 0.000 0.459 107 T N -0.681 114.069 114.554 0.326 0.000 2.912 107 T HA 0.403 4.753 4.350 0.000 0.000 0.299 107 T C -0.910 173.810 174.700 0.035 0.000 1.052 107 T CA -1.168 61.041 62.100 0.182 0.000 0.996 107 T CB 1.846 70.733 68.868 0.031 0.000 1.070 107 T HN 0.629 nan 8.240 nan 0.000 0.465 108 K N 2.009 122.277 120.400 -0.220 0.000 2.401 108 K HA 0.330 4.650 4.320 0.000 0.000 0.278 108 K C 0.751 177.183 176.600 -0.278 0.000 1.018 108 K CA -0.243 55.675 56.287 -0.616 0.000 0.981 108 K CB 0.249 32.451 32.500 -0.496 0.000 0.933 108 K HN 0.766 nan 8.250 nan 0.000 0.477 109 I N -0.187 120.243 120.570 -0.233 0.000 4.624 109 I HA 0.284 4.454 4.170 0.000 0.000 0.327 109 I C 0.184 176.269 176.117 -0.052 0.000 1.295 109 I CA -0.581 60.658 61.300 -0.101 0.000 1.267 109 I CB 0.482 38.450 38.000 -0.053 0.000 1.249 109 I HN 0.291 nan 8.210 nan 0.000 0.440 110 R N 0.000 120.467 120.500 -0.056 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.101 56.100 0.002 0.000 0.921 110 R CB 0.000 30.337 30.300 0.063 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535