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 1jq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.750 174.600 0.250 0.000 1.055 1 S CA 0.000 58.306 58.200 0.177 0.000 1.107 1 S CB 0.000 63.257 63.200 0.096 0.000 0.593 2 L N 0.817 122.191 121.223 0.252 0.000 2.187 2 L HA -0.041 4.299 4.340 0.000 0.000 0.213 2 L C 2.445 179.437 176.870 0.203 0.000 1.100 2 L CA 1.452 56.465 54.840 0.288 0.000 0.765 2 L CB -0.897 41.300 42.059 0.230 0.000 0.904 2 L HN 0.706 nan 8.230 nan 0.000 0.437 3 L N 0.134 121.435 121.223 0.130 0.000 1.994 3 L HA -0.231 4.109 4.340 0.000 0.000 0.208 3 L C 2.519 179.440 176.870 0.086 0.000 1.071 3 L CA 1.573 56.460 54.840 0.078 0.000 0.745 3 L CB -0.003 42.075 42.059 0.032 0.000 0.892 3 L HN 0.154 nan 8.230 nan 0.000 0.431 4 E N -0.308 119.917 120.200 0.041 0.000 2.047 4 E HA -0.235 4.115 4.350 0.000 0.000 0.191 4 E C 1.824 178.582 176.600 0.264 0.000 0.987 4 E CA 1.481 57.908 56.400 0.044 0.000 0.799 4 E CB -0.441 28.953 29.700 -0.510 0.000 0.752 4 E HN 0.481 nan 8.360 nan 0.000 0.449 5 F N 1.018 121.051 119.950 0.138 0.000 2.134 5 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 5 F C 2.127 177.984 175.800 0.096 0.000 1.097 5 F CA 1.664 59.751 58.000 0.146 0.000 1.264 5 F CB -0.887 38.232 39.000 0.199 0.000 1.001 5 F HN 0.053 nan 8.300 nan 0.000 0.479 6 G N -0.144 108.701 108.800 0.075 0.000 2.422 6 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 6 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 6 G C 1.830 176.729 174.900 -0.002 0.000 1.146 6 G CA 0.840 45.905 45.100 -0.059 0.000 0.769 6 G HN 0.399 nan 8.290 nan 0.000 0.547 7 K N -0.300 120.155 120.400 0.091 0.000 2.026 7 K HA 0.008 4.328 4.320 0.000 0.000 0.208 7 K C 2.611 179.298 176.600 0.146 0.000 1.048 7 K CA 1.133 57.499 56.287 0.131 0.000 0.929 7 K CB -0.226 32.398 32.500 0.205 0.000 0.713 7 K HN 0.294 nan 8.250 nan 0.000 0.439 8 M N 0.567 120.256 119.600 0.148 0.000 2.117 8 M HA -0.176 4.304 4.480 0.000 0.000 0.262 8 M C 2.137 178.453 176.300 0.027 0.000 1.065 8 M CA 1.543 56.887 55.300 0.073 0.000 1.114 8 M CB -0.292 32.311 32.600 0.006 0.000 1.361 8 M HN 0.183 nan 8.290 nan 0.000 0.408 9 I N -0.019 120.523 120.570 -0.047 0.000 2.226 9 I HA -0.294 3.876 4.170 0.000 0.000 0.245 9 I C 2.431 178.529 176.117 -0.033 0.000 1.100 9 I CA 0.952 62.195 61.300 -0.094 0.000 1.374 9 I CB -0.433 37.402 38.000 -0.276 0.000 1.057 9 I HN 0.286 nan 8.210 nan 0.000 0.413 10 L N 1.032 122.247 121.223 -0.013 0.000 2.027 10 L HA -0.182 4.158 4.340 0.000 0.000 0.206 10 L C 2.373 179.256 176.870 0.021 0.000 1.074 10 L CA 1.858 56.701 54.840 0.005 0.000 0.745 10 L CB -0.678 41.388 42.059 0.012 0.000 0.898 10 L HN 0.189 nan 8.230 nan 0.000 0.433 11 E N -0.715 119.512 120.200 0.044 0.000 2.110 11 E HA -0.203 4.147 4.350 0.000 0.000 0.193 11 E C 1.908 178.532 176.600 0.041 0.000 0.988 11 E CA 1.296 57.729 56.400 0.055 0.000 0.804 11 E CB -0.078 29.683 29.700 0.100 0.000 0.745 11 E HN 0.539 nan 8.360 nan 0.000 0.458 12 E N -0.253 119.967 120.200 0.034 0.000 2.170 12 E HA -0.064 4.286 4.350 0.000 0.000 0.191 12 E C 2.140 178.754 176.600 0.023 0.000 0.981 12 E CA 1.505 57.921 56.400 0.027 0.000 0.830 12 E CB 0.141 29.854 29.700 0.022 0.000 0.775 12 E HN 0.369 nan 8.360 nan 0.000 0.470 13 T N -2.785 111.780 114.554 0.020 0.000 2.971 13 T HA 0.394 4.744 4.350 0.000 0.000 0.252 13 T C 1.039 175.733 174.700 -0.009 0.000 1.022 13 T CA 0.537 62.647 62.100 0.016 0.000 0.980 13 T CB 0.674 69.571 68.868 0.047 0.000 1.044 13 T HN 0.247 nan 8.240 nan 0.000 0.501 17 L N 2.599 123.797 121.223 -0.041 0.000 2.418 17 L HA 0.125 4.465 4.340 0.000 0.000 0.274 17 L C 1.591 178.456 176.870 -0.009 0.000 1.135 17 L CA 0.023 54.850 54.840 -0.021 0.000 0.870 17 L CB 0.880 42.927 42.059 -0.020 0.000 1.154 17 L HN 1.011 nan 8.230 nan 0.000 0.462 18 A N 5.561 128.380 122.820 -0.002 0.000 1.948 18 A HA -0.080 4.240 4.320 0.000 0.000 0.220 18 A C 0.991 178.594 177.584 0.031 0.000 1.177 18 A CA 1.250 53.298 52.037 0.018 0.000 0.636 18 A CB -0.358 18.562 19.000 -0.133 0.000 0.815 18 A HN 0.627 nan 8.150 nan 0.000 0.449 19 I N 0.107 120.687 120.570 0.016 0.000 2.389 19 I HA 0.241 4.411 4.170 0.000 0.000 0.288 19 I C -1.716 174.408 176.117 0.012 0.000 0.999 19 I CA -1.781 59.537 61.300 0.030 0.000 1.129 19 I CB 2.343 40.368 38.000 0.042 0.000 1.288 19 I HN 0.068 nan 8.210 nan 0.000 0.444 20 P HA 0.129 nan 4.420 nan 0.000 0.261 20 P C 0.925 178.225 177.300 0.001 0.000 1.268 20 P CA 0.203 63.315 63.100 0.020 0.000 0.833 20 P CB 0.629 32.343 31.700 0.023 0.000 1.231 21 S N -0.213 115.447 115.700 -0.066 0.000 2.370 21 S HA -0.131 4.339 4.470 0.000 0.000 0.226 21 S C 1.013 175.420 174.600 -0.323 0.000 1.033 21 S CA 1.328 59.399 58.200 -0.216 0.000 1.011 21 S CB -0.659 62.294 63.200 -0.412 0.000 0.852 21 S HN 0.310 nan 8.310 nan 0.000 0.457 22 Y N 0.333 120.588 120.300 -0.076 0.000 2.500 22 Y HA 0.246 4.796 4.550 -0.000 0.000 0.246 22 Y C 2.059 177.964 175.900 0.010 0.000 1.146 22 Y CA -0.122 57.899 58.100 -0.131 0.000 1.230 22 Y CB 0.130 38.294 38.460 -0.494 0.000 1.214 22 Y HN 0.241 nan 8.280 nan 0.000 0.526 23 S N -1.229 114.570 115.700 0.164 0.000 2.562 23 S HA -0.015 4.455 4.470 0.000 0.000 0.221 23 S C 1.202 175.915 174.600 0.188 0.000 0.975 23 S CA 0.590 58.895 58.200 0.175 0.000 0.918 23 S CB -0.249 63.031 63.200 0.133 0.000 0.772 23 S HN 0.264 nan 8.310 nan 0.000 0.531 24 S N -0.871 114.945 115.700 0.193 0.000 3.082 24 S HA 0.315 4.785 4.470 0.000 0.000 0.253 24 S C -0.525 174.198 174.600 0.204 0.000 0.961 24 S CA -0.748 57.561 58.200 0.182 0.000 1.129 24 S CB -0.699 62.582 63.200 0.134 0.000 1.083 24 S HN 0.416 nan 8.310 nan 0.000 0.605 25 Y N 3.128 123.484 120.300 0.093 0.000 2.359 25 Y HA 0.489 5.039 4.550 0.000 0.000 0.334 25 Y C 1.277 177.180 175.900 0.006 0.000 1.058 25 Y CA 1.304 59.430 58.100 0.043 0.000 1.244 25 Y CB 0.258 38.735 38.460 0.028 0.000 1.187 25 Y HN 0.652 nan 8.280 nan 0.000 0.510 26 G N 3.322 111.852 108.800 -0.451 0.000 2.581 26 G HA2 -0.355 3.605 3.960 0.000 0.000 0.291 26 G HA3 -0.355 3.605 3.960 0.000 0.000 0.291 26 G C 0.876 175.647 174.900 -0.216 0.000 1.277 26 G CA 0.111 44.840 45.100 -0.618 0.000 0.959 26 G HN 0.830 nan 8.290 nan 0.000 0.554 27 c N -1.591 116.881 118.600 -0.213 0.000 2.590 27 c HA 0.364 4.934 4.570 0.000 0.000 0.272 27 c C 2.048 175.921 174.090 -0.362 0.000 1.338 27 c CA 1.374 57.568 56.329 -0.225 0.000 1.746 27 c CB -0.996 41.307 42.510 -0.345 0.000 2.020 27 c HN 0.496 nan 8.230 nan 0.000 0.531 28 Y N -1.353 119.014 120.300 0.112 0.000 2.453 28 Y HA 0.244 4.794 4.550 -0.000 0.000 0.247 28 Y C 1.248 177.272 175.900 0.206 0.000 1.124 28 Y CA -0.250 57.948 58.100 0.164 0.000 1.243 28 Y CB -0.080 38.505 38.460 0.209 0.000 1.213 28 Y HN 0.124 nan 8.280 nan 0.000 0.523 29 c N 2.024 120.835 118.600 0.352 0.000 2.145 29 c HA 0.751 5.321 4.570 0.000 0.000 0.374 29 c C 1.211 175.479 174.090 0.296 0.000 1.035 29 c CA 0.211 56.756 56.329 0.359 0.000 1.431 29 c CB -1.410 41.345 42.510 0.409 0.000 1.789 29 c HN 0.794 nan 8.230 nan 0.000 0.483 30 G N 1.492 110.465 108.800 0.288 0.000 2.579 30 G HA2 0.044 4.004 3.960 0.000 0.000 0.080 30 G HA3 0.044 4.004 3.960 0.000 0.000 0.080 30 G C -0.443 174.654 174.900 0.329 0.000 1.040 30 G CA -0.135 45.137 45.100 0.287 0.000 1.118 30 G HN 0.390 nan 8.290 nan 0.000 0.485 31 W N 1.969 123.349 121.300 0.134 0.000 2.993 31 W HA 0.521 5.181 4.660 0.000 0.000 0.290 31 W C 1.519 178.097 176.519 0.098 0.000 1.203 31 W CA 1.162 58.581 57.345 0.123 0.000 1.582 31 W CB 0.376 29.897 29.460 0.101 0.000 1.033 31 W HN 0.762 nan 8.180 nan 0.000 0.594 32 G N 0.451 109.351 108.800 0.167 0.000 2.661 32 G HA2 0.346 4.306 3.960 0.000 0.000 0.272 32 G HA3 0.346 4.306 3.960 0.000 0.000 0.272 32 G C 0.333 175.141 174.900 -0.154 0.000 1.296 32 G CA 0.388 45.486 45.100 -0.004 0.000 0.998 32 G HN 0.541 nan 8.290 nan 0.000 0.553 33 G N -0.934 107.734 108.800 -0.219 0.000 4.713 33 G HA2 0.423 4.383 3.960 0.000 0.000 0.227 33 G HA3 0.423 4.383 3.960 0.000 0.000 0.227 33 G C -0.284 174.602 174.900 -0.024 0.000 2.776 33 G CA -0.387 44.653 45.100 -0.100 0.000 0.692 33 G HN 0.616 nan 8.290 nan 0.000 0.221 34 K N -0.328 119.886 120.400 -0.310 0.000 2.533 34 K HA 0.792 5.112 4.320 0.000 0.000 0.272 34 K C 0.319 176.857 176.600 -0.105 0.000 0.985 34 K CA -0.235 56.022 56.287 -0.049 0.000 0.876 34 K CB 2.791 35.282 32.500 -0.015 0.000 1.452 34 K HN 1.279 nan 8.250 nan 0.000 0.439 35 G N 0.320 109.157 108.800 0.061 0.000 2.796 35 G HA2 -0.206 3.754 3.960 0.000 0.000 0.571 35 G HA3 -0.206 3.754 3.960 0.000 0.000 0.571 35 G C -0.843 174.129 174.900 0.120 0.000 1.370 35 G CA -0.864 44.264 45.100 0.046 0.000 0.856 35 G HN 0.444 nan 8.290 nan 0.000 0.538 36 T N 3.274 117.850 114.554 0.036 0.000 2.780 36 T HA 0.542 4.892 4.350 0.000 0.000 0.294 36 T C -1.970 172.730 174.700 -0.001 0.000 0.949 36 T CA -0.331 61.760 62.100 -0.015 0.000 1.074 36 T CB 1.357 70.190 68.868 -0.057 0.000 0.910 36 T HN 0.525 nan 8.240 nan 0.000 0.501 37 P HA 0.057 nan 4.420 nan 0.000 0.264 37 P C 0.815 178.025 177.300 -0.150 0.000 1.183 37 P CA -0.255 62.850 63.100 0.008 0.000 0.763 37 P CB 0.595 32.243 31.700 -0.087 0.000 0.807 38 K N 1.950 122.165 120.400 -0.310 0.000 2.097 38 K HA -0.056 4.264 4.320 0.000 0.000 0.205 38 K C 0.745 177.089 176.600 -0.427 0.000 1.050 38 K CA 1.647 57.589 56.287 -0.575 0.000 0.938 38 K CB -0.460 31.242 32.500 -1.330 0.000 0.718 38 K HN 0.687 nan 8.250 nan 0.000 0.442 39 D N -3.359 116.889 120.400 -0.252 0.000 2.970 39 D HA 0.233 4.873 4.640 0.000 0.000 0.344 39 D C 0.672 176.984 176.300 0.020 0.000 1.365 39 D CA 0.018 53.975 54.000 -0.073 0.000 0.910 39 D CB -0.041 40.763 40.800 0.008 0.000 1.445 39 D HN -0.146 nan 8.370 nan 0.000 0.532 40 A N -0.175 122.685 122.820 0.067 0.000 1.883 40 A HA -0.108 4.212 4.320 0.000 0.000 0.217 40 A C 2.001 179.663 177.584 0.131 0.000 1.186 40 A CA 2.863 54.949 52.037 0.081 0.000 0.624 40 A CB -1.461 17.590 19.000 0.085 0.000 0.822 40 A HN 0.607 nan 8.150 nan 0.000 0.444 41 T N -0.356 114.309 114.554 0.185 0.000 2.746 41 T HA -0.147 4.203 4.350 0.000 0.000 0.267 41 T C 1.724 176.600 174.700 0.293 0.000 1.039 41 T CA 1.684 63.927 62.100 0.239 0.000 1.142 41 T CB -0.393 68.507 68.868 0.053 0.000 0.866 41 T HN 0.569 nan 8.240 nan 0.000 0.444 42 D N 0.717 121.295 120.400 0.296 0.000 2.144 42 D HA -0.029 4.611 4.640 0.000 0.000 0.200 42 D C 2.352 178.791 176.300 0.232 0.000 0.978 42 D CA 0.875 55.056 54.000 0.301 0.000 0.833 42 D CB -0.064 40.816 40.800 0.133 0.000 0.961 42 D HN 0.231 nan 8.370 nan 0.000 0.470 43 R N -0.521 120.057 120.500 0.129 0.000 2.120 43 R HA -0.071 4.269 4.340 0.000 0.000 0.234 43 R C 2.513 178.882 176.300 0.115 0.000 1.123 43 R CA 0.993 57.143 56.100 0.083 0.000 0.975 43 R CB -0.469 29.841 30.300 0.016 0.000 0.866 43 R HN 0.307 nan 8.270 nan 0.000 0.446 44 c N -0.312 118.349 118.600 0.102 0.000 2.413 44 c HA -0.162 4.408 4.570 0.000 0.000 0.276 44 c C 2.881 176.970 174.090 -0.002 0.000 1.248 44 c CA 0.347 56.663 56.329 -0.022 0.000 1.742 44 c CB -0.850 41.580 42.510 -0.134 0.000 2.017 44 c HN 0.616 nan 8.230 nan 0.000 0.481 45 c N -0.207 118.508 118.600 0.191 0.000 2.440 45 c HA -0.077 4.494 4.570 0.000 0.000 0.278 45 c C 2.406 176.589 174.090 0.155 0.000 1.295 45 c CA 0.675 57.154 56.329 0.249 0.000 1.738 45 c CB -1.642 41.116 42.510 0.414 0.000 1.987 45 c HN 0.675 nan 8.230 nan 0.000 0.492 46 F N 1.944 121.841 119.950 -0.088 0.000 2.069 46 F HA -0.160 4.367 4.527 0.000 0.000 0.298 46 F C 2.234 177.883 175.800 -0.251 0.000 1.113 46 F CA 1.858 59.604 58.000 -0.422 0.000 1.214 46 F CB -0.633 37.962 39.000 -0.676 0.000 0.978 46 F HN 0.032 nan 8.300 nan 0.000 0.474 47 V N 0.546 120.353 119.914 -0.178 0.000 2.343 47 V HA -0.349 3.771 4.120 0.000 0.000 0.247 47 V C 2.593 178.522 176.094 -0.275 0.000 1.051 47 V CA 2.352 64.504 62.300 -0.247 0.000 1.036 47 V CB -1.118 30.652 31.823 -0.088 0.000 0.654 47 V HN 0.549 nan 8.190 nan 0.000 0.451 48 H N -0.077 118.798 119.070 -0.325 0.000 2.352 48 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 48 H C 2.127 177.170 175.328 -0.475 0.000 1.097 48 H CA 1.938 57.728 56.048 -0.430 0.000 1.311 48 H CB 0.102 29.608 29.762 -0.427 0.000 1.377 48 H HN 0.414 nan 8.280 nan 0.000 0.504 49 D N -0.019 120.163 120.400 -0.364 0.000 2.117 49 D HA -0.125 4.515 4.640 0.000 0.000 0.197 49 D C 2.490 178.584 176.300 -0.344 0.000 0.987 49 D CA 1.013 54.812 54.000 -0.334 0.000 0.829 49 D CB -0.603 40.071 40.800 -0.211 0.000 0.961 49 D HN 0.385 nan 8.370 nan 0.000 0.460 50 c N 0.143 118.466 118.600 -0.462 0.000 2.440 50 c HA -0.105 4.465 4.570 0.000 0.000 0.278 50 c C 3.015 176.956 174.090 -0.250 0.000 1.295 50 c CA -0.081 56.018 56.329 -0.383 0.000 1.738 50 c CB -0.972 41.255 42.510 -0.472 0.000 1.987 50 c HN 0.478 nan 8.230 nan 0.000 0.492 51 c N -0.193 118.247 118.600 -0.266 0.000 2.432 51 c HA -0.131 4.439 4.570 0.000 0.000 0.277 51 c C 2.637 176.673 174.090 -0.090 0.000 1.249 51 c CA 1.033 57.249 56.329 -0.189 0.000 1.725 51 c CB -1.468 40.902 42.510 -0.233 0.000 2.028 51 c HN 0.646 nan 8.230 nan 0.000 0.477 52 Y N 1.187 121.270 120.300 -0.361 0.000 2.274 52 Y HA 0.025 4.575 4.550 -0.000 0.000 0.290 52 Y C 2.672 178.446 175.900 -0.210 0.000 1.145 52 Y CA 1.427 59.343 58.100 -0.308 0.000 1.203 52 Y CB -1.359 36.887 38.460 -0.357 0.000 0.984 52 Y HN 0.442 nan 8.280 nan 0.000 0.533 53 G N -0.841 107.934 108.800 -0.041 0.000 2.559 53 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 53 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 53 G C 1.283 176.137 174.900 -0.077 0.000 1.126 53 G CA 0.401 45.458 45.100 -0.072 0.000 0.778 53 G HN 0.307 nan 8.290 nan 0.000 0.543 54 N N 0.213 118.863 118.700 -0.082 0.000 2.279 54 N HA 0.192 4.932 4.740 0.000 0.000 0.226 54 N C 0.028 175.491 175.510 -0.078 0.000 1.126 54 N CA 0.032 53.035 53.050 -0.078 0.000 0.846 54 N CB 0.581 39.018 38.487 -0.084 0.000 1.050 54 N HN 0.230 nan 8.380 nan 0.000 0.502 55 L N 1.271 122.441 121.223 -0.088 0.000 2.839 55 L HA 0.383 4.723 4.340 0.000 0.000 0.259 55 L C -2.411 174.402 176.870 -0.096 0.000 1.369 55 L CA -1.366 53.412 54.840 -0.103 0.000 0.845 55 L CB 0.808 42.778 42.059 -0.149 0.000 1.181 55 L HN -0.265 nan 8.230 nan 0.000 0.529 68 P HA -0.214 nan 4.420 nan 0.000 0.216 68 P C 1.254 178.379 177.300 -0.291 0.000 1.167 68 P CA 1.785 64.515 63.100 -0.617 0.000 0.914 68 P CB 0.438 31.261 31.700 -1.462 0.000 0.793 69 K N -1.157 119.168 120.400 -0.125 0.000 2.148 69 K HA -0.054 4.266 4.320 0.000 0.000 0.204 69 K C 2.350 179.005 176.600 0.092 0.000 1.050 69 K CA 1.480 57.824 56.287 0.094 0.000 0.942 69 K CB -0.429 32.165 32.500 0.157 0.000 0.724 69 K HN 0.102 nan 8.250 nan 0.000 0.446 70 S N 0.443 116.168 115.700 0.043 0.000 2.452 70 S HA -0.023 4.447 4.470 0.000 0.000 0.225 70 S C 0.066 174.695 174.600 0.048 0.000 1.057 70 S CA -0.088 58.141 58.200 0.049 0.000 0.949 70 S CB 0.017 63.238 63.200 0.036 0.000 0.836 70 S HN 0.123 nan 8.310 nan 0.000 0.518 71 D N 3.151 123.572 120.400 0.036 0.000 2.531 71 D HA 0.043 4.683 4.640 0.000 0.000 0.239 71 D C 0.106 176.471 176.300 0.109 0.000 1.144 71 D CA 0.607 54.642 54.000 0.059 0.000 0.869 71 D CB 0.345 41.171 40.800 0.044 0.000 1.160 71 D HN 0.233 nan 8.370 nan 0.000 0.484 72 R N 2.092 122.639 120.500 0.079 0.000 2.404 72 R HA 0.417 4.757 4.340 0.000 0.000 0.291 72 R C -0.138 176.232 176.300 0.116 0.000 1.025 72 R CA -0.569 55.552 56.100 0.034 0.000 0.991 72 R CB 0.822 31.123 30.300 0.002 0.000 1.053 72 R HN 0.513 nan 8.270 nan 0.000 0.479 73 Y N -1.829 118.515 120.300 0.074 0.000 2.625 73 Y HA 0.663 5.213 4.550 0.001 0.000 0.338 73 Y C -0.954 175.014 175.900 0.113 0.000 1.123 73 Y CA -1.528 56.620 58.100 0.079 0.000 1.046 73 Y CB 1.270 39.775 38.460 0.076 0.000 1.299 73 Y HN 0.315 nan 8.280 nan 0.000 0.464 74 K N 1.227 121.817 120.400 0.317 0.000 2.208 74 K HA 0.656 4.976 4.320 0.000 0.000 0.247 74 K C -1.786 175.041 176.600 0.379 0.000 0.953 74 K CA -0.676 55.733 56.287 0.203 0.000 0.837 74 K CB 1.388 33.941 32.500 0.087 0.000 1.131 74 K HN 0.769 nan 8.250 nan 0.000 0.431 75 Y N -0.371 120.028 120.300 0.164 0.000 2.638 75 Y HA 0.588 5.138 4.550 0.000 0.000 0.335 75 Y C -1.412 174.542 175.900 0.090 0.000 1.155 75 Y CA -1.184 57.008 58.100 0.155 0.000 1.046 75 Y CB 1.111 39.710 38.460 0.233 0.000 1.303 75 Y HN 0.577 nan 8.280 nan 0.000 0.460 76 K N 1.222 121.752 120.400 0.218 0.000 2.409 76 K HA 0.737 5.057 4.320 0.000 0.000 0.252 76 K C -1.645 175.074 176.600 0.198 0.000 1.036 76 K CA -1.327 55.008 56.287 0.080 0.000 0.871 76 K CB 2.783 35.313 32.500 0.049 0.000 1.374 76 K HN 0.867 nan 8.250 nan 0.000 0.459 77 R N 1.286 121.852 120.500 0.111 0.000 2.451 77 R HA 0.403 4.743 4.340 0.000 0.000 0.307 77 R C -1.782 174.558 176.300 0.068 0.000 0.965 77 R CA -0.636 55.534 56.100 0.117 0.000 0.865 77 R CB 1.804 32.173 30.300 0.114 0.000 1.174 77 R HN 0.486 nan 8.270 nan 0.000 0.455 78 V N 5.311 125.262 119.914 0.062 0.000 2.444 78 V HA 0.284 4.405 4.120 0.000 0.000 0.294 78 V C 0.133 176.248 176.094 0.034 0.000 1.022 78 V CA -0.756 61.569 62.300 0.041 0.000 0.850 78 V CB 1.425 33.270 31.823 0.037 0.000 0.992 78 V HN 1.096 nan 8.190 nan 0.000 0.426 79 N N 3.666 122.383 118.700 0.027 0.000 2.754 79 N HA -0.217 4.523 4.740 0.000 0.000 0.248 79 N C 1.062 176.587 175.510 0.025 0.000 1.093 79 N CA 0.449 53.513 53.050 0.023 0.000 0.699 79 N CB -0.812 37.686 38.487 0.019 0.000 1.016 79 N HN 1.420 nan 8.380 nan 0.000 0.552 80 G N -1.708 107.111 108.800 0.032 0.000 2.184 80 G HA2 -0.168 3.792 3.960 0.000 0.000 0.264 80 G HA3 -0.168 3.792 3.960 0.000 0.000 0.264 80 G C 0.073 174.997 174.900 0.040 0.000 0.975 80 G CA 0.626 45.747 45.100 0.034 0.000 0.642 80 G HN 0.983 nan 8.290 nan 0.000 0.536 81 A N -0.488 122.358 122.820 0.044 0.000 2.374 81 A HA 0.830 5.150 4.320 0.000 0.000 0.317 81 A C 0.213 177.837 177.584 0.067 0.000 1.094 81 A CA -0.754 51.309 52.037 0.043 0.000 0.765 81 A CB 1.079 20.096 19.000 0.027 0.000 1.268 81 A HN 0.681 nan 8.150 nan 0.000 0.438 82 I N 1.377 121.984 120.570 0.062 0.000 2.618 82 I HA 0.210 4.380 4.170 0.000 0.000 0.284 82 I C -0.642 175.521 176.117 0.076 0.000 1.146 82 I CA 0.197 61.550 61.300 0.087 0.000 1.425 82 I CB 0.916 38.906 38.000 -0.015 0.000 1.383 82 I HN 0.239 nan 8.210 nan 0.000 0.562 83 V N 6.446 126.444 119.914 0.139 0.000 2.409 83 V HA 0.176 4.296 4.120 0.000 0.000 0.290 83 V C -0.341 175.834 176.094 0.135 0.000 1.017 83 V CA -0.664 61.697 62.300 0.102 0.000 0.841 83 V CB 1.441 33.316 31.823 0.086 0.000 1.003 83 V HN 0.807 nan 8.190 nan 0.000 0.426 84 c N 5.983 124.627 118.600 0.074 0.000 2.416 84 c HA 0.352 4.922 4.570 0.000 0.000 0.355 84 c C 0.996 175.122 174.090 0.059 0.000 1.211 84 c CA -0.860 55.513 56.329 0.072 0.000 1.699 84 c CB -1.093 41.402 42.510 -0.025 0.000 2.310 84 c HN 0.889 nan 8.230 nan 0.000 0.539 85 E N 3.458 123.713 120.200 0.091 0.000 2.342 85 E HA 0.316 4.666 4.350 0.000 0.000 0.257 85 E C -0.222 176.404 176.600 0.044 0.000 1.150 85 E CA -0.420 56.017 56.400 0.061 0.000 0.926 85 E CB 0.787 30.527 29.700 0.067 0.000 1.074 85 E HN 0.375 nan 8.360 nan 0.000 0.449 89 T N -1.119 113.444 114.554 0.015 0.000 2.816 89 T HA 0.487 4.837 4.350 0.000 0.000 0.282 89 T C 1.585 176.277 174.700 -0.014 0.000 0.993 89 T CA 1.002 63.103 62.100 0.002 0.000 0.994 89 T CB 1.513 70.383 68.868 0.004 0.000 1.025 89 T HN 1.003 nan 8.240 nan 0.000 0.529 90 S N -0.533 115.153 115.700 -0.022 0.000 2.370 90 S HA -0.153 4.317 4.470 0.000 0.000 0.226 90 S C 2.110 176.678 174.600 -0.053 0.000 1.033 90 S CA 1.413 59.592 58.200 -0.036 0.000 1.011 90 S CB -1.036 62.144 63.200 -0.034 0.000 0.852 90 S HN 0.791 nan 8.310 nan 0.000 0.457 91 c N 1.256 119.826 118.600 -0.049 0.000 2.432 91 c HA -0.006 4.564 4.570 0.000 0.000 0.277 91 c C 2.605 176.645 174.090 -0.083 0.000 1.249 91 c CA 0.969 57.257 56.329 -0.068 0.000 1.725 91 c CB -1.481 40.997 42.510 -0.053 0.000 2.028 91 c HN 0.693 nan 8.230 nan 0.000 0.477 92 E N 0.830 121.005 120.200 -0.042 0.000 2.085 92 E HA -0.189 4.161 4.350 0.000 0.000 0.194 92 E C 1.878 178.381 176.600 -0.162 0.000 0.994 92 E CA 1.222 57.603 56.400 -0.031 0.000 0.801 92 E CB -0.179 29.563 29.700 0.070 0.000 0.743 92 E HN 0.625 nan 8.360 nan 0.000 0.453 93 N N 0.587 119.220 118.700 -0.111 0.000 2.142 93 N HA -0.112 4.628 4.740 0.000 0.000 0.186 93 N C 1.767 177.171 175.510 -0.176 0.000 1.023 93 N CA 0.952 53.925 53.050 -0.129 0.000 0.852 93 N CB -0.196 38.249 38.487 -0.070 0.000 0.998 93 N HN 0.136 nan 8.380 nan 0.000 0.424 94 R N 0.642 121.051 120.500 -0.152 0.000 2.075 94 R HA 0.101 4.441 4.340 0.000 0.000 0.232 94 R C 2.361 178.546 176.300 -0.192 0.000 1.126 94 R CA 0.706 56.717 56.100 -0.148 0.000 0.963 94 R CB -0.261 29.968 30.300 -0.117 0.000 0.858 94 R HN 0.211 nan 8.270 nan 0.000 0.435 95 I N 0.071 120.495 120.570 -0.243 0.000 2.179 95 I HA -0.380 3.790 4.170 0.000 0.000 0.242 95 I C 2.771 178.647 176.117 -0.400 0.000 1.088 95 I CA 1.002 62.142 61.300 -0.267 0.000 1.357 95 I CB -0.415 37.434 38.000 -0.251 0.000 1.051 95 I HN 0.338 nan 8.210 nan 0.000 0.409 96 c N 1.253 119.400 118.600 -0.755 0.000 2.413 96 c HA -0.173 4.397 4.570 0.000 0.000 0.276 96 c C 2.843 176.721 174.090 -0.353 0.000 1.236 96 c CA 1.252 57.063 56.329 -0.864 0.000 1.735 96 c CB -0.956 41.091 42.510 -0.773 0.000 2.031 96 c HN 0.448 nan 8.230 nan 0.000 0.474 97 E N -0.181 119.868 120.200 -0.252 0.000 2.110 97 E HA -0.160 4.190 4.350 0.000 0.000 0.193 97 E C 2.290 178.805 176.600 -0.142 0.000 0.988 97 E CA 1.534 57.837 56.400 -0.162 0.000 0.804 97 E CB -0.719 28.904 29.700 -0.128 0.000 0.745 97 E HN 0.766 nan 8.360 nan 0.000 0.458 98 c N 1.335 119.853 118.600 -0.135 0.000 2.429 98 c HA -0.120 4.450 4.570 0.000 0.000 0.277 98 c C 2.261 176.282 174.090 -0.115 0.000 1.262 98 c CA 0.614 56.871 56.329 -0.121 0.000 1.733 98 c CB -0.745 41.709 42.510 -0.093 0.000 2.010 98 c HN 0.396 nan 8.230 nan 0.000 0.483 99 D N 0.618 120.933 120.400 -0.142 0.000 2.117 99 D HA -0.132 4.508 4.640 0.000 0.000 0.198 99 D C 2.131 178.364 176.300 -0.111 0.000 0.982 99 D CA 1.094 54.927 54.000 -0.278 0.000 0.828 99 D CB -0.516 40.226 40.800 -0.098 0.000 0.967 99 D HN 0.549 nan 8.370 nan 0.000 0.464 100 K N 0.885 121.218 120.400 -0.112 0.000 2.032 100 K HA -0.151 4.169 4.320 0.000 0.000 0.209 100 K C 2.033 178.567 176.600 -0.109 0.000 1.048 100 K CA 1.530 57.753 56.287 -0.107 0.000 0.927 100 K CB -0.112 32.315 32.500 -0.121 0.000 0.712 100 K HN 0.024 nan 8.250 nan 0.000 0.441 101 A N 0.944 123.689 122.820 -0.125 0.000 1.908 101 A HA -0.121 4.199 4.320 0.000 0.000 0.218 101 A C 2.330 179.791 177.584 -0.204 0.000 1.181 101 A CA 2.013 53.968 52.037 -0.137 0.000 0.627 101 A CB -0.805 18.120 19.000 -0.126 0.000 0.818 101 A HN 0.543 nan 8.150 nan 0.000 0.445 102 A N -0.334 122.328 122.820 -0.263 0.000 1.897 102 A HA 0.257 4.577 4.320 0.000 0.000 0.215 102 A C 2.504 179.679 177.584 -0.683 0.000 1.181 102 A CA 1.816 53.539 52.037 -0.523 0.000 0.620 102 A CB -0.992 17.634 19.000 -0.623 0.000 0.821 102 A HN 1.031 nan 8.150 nan 0.000 0.443 103 A N 0.066 122.737 122.820 -0.247 0.000 1.908 103 A HA -0.113 4.207 4.320 0.000 0.000 0.218 103 A C 2.112 179.628 177.584 -0.114 0.000 1.181 103 A CA 1.617 53.590 52.037 -0.106 0.000 0.627 103 A CB -0.609 18.409 19.000 0.030 0.000 0.818 103 A HN 0.495 nan 8.150 nan 0.000 0.445 104 I N -1.103 119.394 120.570 -0.122 0.000 2.315 104 I HA -0.259 3.911 4.170 0.000 0.000 0.248 104 I C 2.668 178.731 176.117 -0.090 0.000 1.117 104 I CA 1.027 62.280 61.300 -0.077 0.000 1.404 104 I CB -0.383 37.577 38.000 -0.068 0.000 1.071 104 I HN 0.563 nan 8.210 nan 0.000 0.419 105 c N 0.991 119.480 118.600 -0.184 0.000 2.413 105 c HA -0.225 4.345 4.570 0.000 0.000 0.276 105 c C 2.799 176.851 174.090 -0.063 0.000 1.248 105 c CA 0.776 57.007 56.329 -0.163 0.000 1.742 105 c CB -1.055 41.293 42.510 -0.271 0.000 2.017 105 c HN 0.415 nan 8.230 nan 0.000 0.481 106 F N 1.262 121.141 119.950 -0.118 0.000 2.095 106 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 106 F C 2.600 178.366 175.800 -0.057 0.000 1.104 106 F CA 1.936 59.843 58.000 -0.155 0.000 1.232 106 F CB -1.281 37.450 39.000 -0.448 0.000 0.987 106 F HN 0.278 nan 8.300 nan 0.000 0.475 107 R N 0.537 121.116 120.500 0.132 0.000 2.083 107 R HA -0.201 4.140 4.340 0.000 0.000 0.237 107 R C 2.095 178.434 176.300 0.064 0.000 1.137 107 R CA 1.860 58.006 56.100 0.077 0.000 0.951 107 R CB -0.367 29.956 30.300 0.039 0.000 0.851 107 R HN 0.361 nan 8.270 nan 0.000 0.434 108 Q N -0.351 119.477 119.800 0.047 0.000 2.226 108 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 108 Q C 0.684 176.720 176.000 0.060 0.000 0.975 108 Q CA 1.050 56.876 55.803 0.038 0.000 0.866 108 Q CB 0.076 28.824 28.738 0.016 0.000 0.915 108 Q HN 0.422 nan 8.270 nan 0.000 0.440 109 N N -0.073 118.683 118.700 0.093 0.000 2.238 109 N HA 0.133 4.873 4.740 0.000 0.000 0.222 109 N C 0.921 176.524 175.510 0.155 0.000 1.133 109 N CA 0.053 53.174 53.050 0.119 0.000 0.854 109 N CB 0.626 39.194 38.487 0.135 0.000 1.041 109 N HN 0.233 nan 8.380 nan 0.000 0.510 110 L N 0.433 121.735 121.223 0.132 0.000 2.191 110 L HA -0.094 4.246 4.340 0.000 0.000 0.212 110 L C 2.005 178.953 176.870 0.129 0.000 1.103 110 L CA 0.915 55.832 54.840 0.128 0.000 0.769 110 L CB -0.286 41.808 42.059 0.058 0.000 0.908 110 L HN 0.273 nan 8.230 nan 0.000 0.438 111 N N -0.644 118.118 118.700 0.103 0.000 2.520 111 N HA -0.131 4.609 4.740 0.000 0.000 0.185 111 N C 1.079 176.657 175.510 0.114 0.000 1.068 111 N CA 1.335 54.440 53.050 0.091 0.000 0.911 111 N CB 0.299 38.825 38.487 0.066 0.000 0.961 111 N HN 0.356 nan 8.380 nan 0.000 0.446 112 T N -3.592 111.052 114.554 0.149 0.000 3.091 112 T HA 0.060 4.410 4.350 0.000 0.000 0.277 112 T C 0.023 174.857 174.700 0.224 0.000 0.996 112 T CA -0.596 61.599 62.100 0.158 0.000 0.897 112 T CB -0.551 68.397 68.868 0.133 0.000 1.109 112 T HN 0.146 nan 8.240 nan 0.000 0.534 113 Y N 2.966 123.334 120.300 0.113 0.000 2.650 113 Y HA 0.411 4.961 4.550 0.000 0.000 0.331 113 Y C -0.418 175.587 175.900 0.175 0.000 1.165 113 Y CA 0.060 58.237 58.100 0.128 0.000 1.473 113 Y CB 0.326 38.788 38.460 0.003 0.000 1.224 113 Y HN 0.125 nan 8.280 nan 0.000 0.533 114 S N 6.859 122.555 115.700 -0.006 0.000 2.498 114 S HA 0.239 4.709 4.470 0.000 0.000 0.317 114 S C 0.633 175.122 174.600 -0.185 0.000 1.090 114 S CA -1.038 57.134 58.200 -0.045 0.000 1.089 114 S CB 1.624 64.763 63.200 -0.102 0.000 0.997 114 S HN 0.776 nan 8.310 nan 0.000 0.470 115 K N 2.296 122.655 120.400 -0.068 0.000 2.211 115 K HA -0.171 4.149 4.320 0.000 0.000 0.204 115 K C 1.888 178.401 176.600 -0.144 0.000 1.047 115 K CA 1.151 57.417 56.287 -0.035 0.000 0.935 115 K CB -0.121 32.398 32.500 0.032 0.000 0.728 115 K HN 0.628 nan 8.250 nan 0.000 0.452 116 K N -0.134 120.102 120.400 -0.274 0.000 2.360 116 K HA -0.150 4.170 4.320 0.000 0.000 0.201 116 K C 0.738 177.115 176.600 -0.372 0.000 1.046 116 K CA 1.275 57.358 56.287 -0.341 0.000 0.945 116 K CB -0.095 32.130 32.500 -0.457 0.000 0.750 116 K HN 0.123 nan 8.250 nan 0.000 0.464 117 Y N 1.149 121.252 120.300 -0.328 0.000 2.457 117 Y HA 0.316 4.866 4.550 -0.000 0.000 0.263 117 Y C 0.702 176.301 175.900 -0.503 0.000 1.164 117 Y CA -0.534 57.220 58.100 -0.577 0.000 1.274 117 Y CB -0.128 37.601 38.460 -1.218 0.000 1.097 117 Y HN -0.030 nan 8.280 nan 0.000 0.523 118 M N 0.075 119.603 119.600 -0.121 0.000 2.241 118 M HA 0.157 4.637 4.480 0.000 0.000 0.335 118 M C 0.546 176.881 176.300 0.058 0.000 1.122 118 M CA -0.039 55.271 55.300 0.017 0.000 1.164 118 M CB 0.638 33.276 32.600 0.062 0.000 1.459 118 M HN 0.107 nan 8.290 nan 0.000 0.461 119 L N 0.842 122.117 121.223 0.086 0.000 3.678 119 L HA -0.268 4.072 4.340 0.000 0.000 0.425 119 L C -0.754 176.165 176.870 0.082 0.000 1.240 119 L CA 0.054 54.940 54.840 0.076 0.000 0.876 119 L CB -2.187 39.899 42.059 0.045 0.000 1.766 119 L HN 0.609 nan 8.230 nan 0.000 0.917 120 Y N 3.662 123.939 120.300 -0.038 0.000 2.436 120 Y HA 0.308 4.858 4.550 -0.000 0.000 0.336 120 Y C -1.185 174.678 175.900 -0.061 0.000 1.049 120 Y CA -2.107 55.952 58.100 -0.069 0.000 1.294 120 Y CB 0.802 39.197 38.460 -0.108 0.000 1.179 120 Y HN 0.006 nan 8.280 nan 0.000 0.520 121 P HA 0.031 nan 4.420 nan 0.000 0.276 121 P C -0.524 176.594 177.300 -0.303 0.000 1.253 121 P CA -0.261 62.686 63.100 -0.255 0.000 0.766 121 P CB 0.844 32.412 31.700 -0.220 0.000 0.845 125 L N 1.502 122.213 121.223 -0.852 0.000 2.552 125 L HA 0.196 4.536 4.340 0.000 0.000 0.227 125 L C -0.103 176.667 176.870 -0.166 0.000 1.146 125 L CA 0.347 54.817 54.840 -0.616 0.000 0.858 125 L CB -0.181 41.392 42.059 -0.811 0.000 0.969 125 L HN 0.306 nan 8.230 nan 0.000 0.451 126 c N 1.555 120.097 118.600 -0.097 0.000 2.281 126 c HA 0.516 5.086 4.570 0.000 0.000 0.323 126 c C 0.185 174.265 174.090 -0.015 0.000 1.270 126 c CA -1.036 55.273 56.329 -0.034 0.000 1.559 126 c CB 0.168 42.641 42.510 -0.063 0.000 2.239 126 c HN 0.312 nan 8.230 nan 0.000 0.488 127 K N 2.027 122.429 120.400 0.004 0.000 2.532 127 K HA 0.774 5.094 4.320 0.000 0.000 0.265 127 K C -0.533 176.086 176.600 0.031 0.000 0.948 127 K CA -0.376 55.926 56.287 0.025 0.000 0.842 127 K CB 1.896 34.421 32.500 0.043 0.000 1.392 127 K HN 1.324 nan 8.250 nan 0.000 0.436 128 G N 1.577 110.401 108.800 0.041 0.000 3.439 128 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 128 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 128 G C -1.026 173.916 174.900 0.070 0.000 1.075 128 G CA -0.526 44.602 45.100 0.047 0.000 0.926 128 G HN 0.784 nan 8.290 nan 0.000 0.485 129 E N 0.528 120.772 120.200 0.073 0.000 2.376 129 E HA 0.486 4.836 4.350 0.000 0.000 0.266 129 E C 0.079 176.745 176.600 0.111 0.000 1.009 129 E CA -0.461 56.001 56.400 0.104 0.000 0.902 129 E CB 0.962 30.710 29.700 0.079 0.000 0.972 129 E HN 0.959 nan 8.360 nan 0.000 0.439 130 L N 5.291 126.619 121.223 0.175 0.000 2.313 130 L HA 0.347 4.688 4.340 0.000 0.000 0.283 130 L C -0.173 176.826 176.870 0.214 0.000 1.013 130 L CA -0.629 54.290 54.840 0.132 0.000 0.816 130 L CB 0.850 42.920 42.059 0.018 0.000 1.236 130 L HN 0.531 nan 8.230 nan 0.000 0.419 133 c N 0.000 118.671 118.600 0.119 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.352 56.329 0.038 0.000 1.963 133 c CB 0.000 42.428 42.510 -0.137 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568