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 1yv6_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWLTFQKKHI TNTRDVDcDN ILSTNLFHcK DKNTFIYSRP EPVKAIcKGI DATA SEQUENCE IASKNVLTTS EFYLSDcNVT SRPcKYKLKK STNKFcVTcE NQAPVHFVGV DATA SEQUENCE GSc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.427 176.300 0.212 0.000 2.045 2 D CA 0.000 54.050 54.000 0.084 0.000 0.868 2 D CB 0.000 40.847 40.800 0.079 0.000 0.688 3 W N 0.410 121.719 121.300 0.015 0.000 2.338 3 W HA -0.218 4.441 4.660 -0.003 0.000 0.304 3 W C 1.219 177.810 176.519 0.119 0.000 1.212 3 W CA 0.694 58.073 57.345 0.057 0.000 1.264 3 W CB -0.028 29.443 29.460 0.019 0.000 1.142 3 W HN 0.427 nan 8.180 nan 0.000 0.512 4 L N 1.239 122.466 121.223 0.006 0.000 2.046 4 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 4 L C 2.426 179.223 176.870 -0.121 0.000 1.077 4 L CA 2.604 57.350 54.840 -0.156 0.000 0.747 4 L CB -1.106 40.919 42.059 -0.058 0.000 0.896 4 L HN -0.198 nan 8.230 nan 0.000 0.432 5 T N -1.102 113.436 114.554 -0.026 0.000 2.904 5 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 5 T C 1.599 176.288 174.700 -0.018 0.000 1.059 5 T CA 1.278 63.354 62.100 -0.040 0.000 1.137 5 T CB -0.440 68.418 68.868 -0.018 0.000 0.879 5 T HN 0.336 nan 8.240 nan 0.000 0.467 6 F N 2.085 122.008 119.950 -0.045 0.000 2.134 6 F HA -0.125 4.400 4.527 -0.005 0.000 0.299 6 F C 2.479 178.256 175.800 -0.038 0.000 1.097 6 F CA 1.366 59.405 58.000 0.064 0.000 1.264 6 F CB -0.287 38.836 39.000 0.205 0.000 1.001 6 F HN 0.100 nan 8.300 nan 0.000 0.479 7 Q N 0.216 119.943 119.800 -0.122 0.000 2.084 7 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 7 Q C 2.150 178.036 176.000 -0.190 0.000 0.978 7 Q CA 1.909 57.552 55.803 -0.266 0.000 0.844 7 Q CB -0.231 28.203 28.738 -0.506 0.000 0.898 7 Q HN 0.453 nan 8.270 nan 0.000 0.426 8 K N 0.663 120.958 120.400 -0.175 0.000 2.097 8 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 8 K C 1.907 178.452 176.600 -0.091 0.000 1.050 8 K CA 1.019 57.236 56.287 -0.117 0.000 0.938 8 K CB 0.036 32.455 32.500 -0.134 0.000 0.718 8 K HN 0.079 nan 8.250 nan 0.000 0.442 9 K N -0.507 119.734 120.400 -0.264 0.000 2.262 9 K HA 0.007 4.326 4.320 -0.001 0.000 0.200 9 K C 1.149 177.229 176.600 -0.866 0.000 1.049 9 K CA 0.729 56.743 56.287 -0.454 0.000 0.979 9 K CB 0.304 32.394 32.500 -0.683 0.000 0.773 9 K HN 0.244 nan 8.250 nan 0.000 0.474 10 H N -1.110 117.684 119.070 -0.461 0.000 3.398 10 H HA 0.294 4.851 4.556 0.001 0.000 0.260 10 H C -0.207 174.952 175.328 -0.281 0.000 1.189 10 H CA -0.086 55.586 56.048 -0.627 0.000 1.145 10 H CB 1.040 30.141 29.762 -1.102 0.000 1.599 10 H HN -0.024 nan 8.280 nan 0.000 0.615 11 I N 1.348 121.915 120.570 -0.006 0.000 2.433 11 I HA 0.219 4.389 4.170 -0.001 0.000 0.292 11 I C 0.036 176.232 176.117 0.131 0.000 1.001 11 I CA -0.394 60.959 61.300 0.089 0.000 1.119 11 I CB 2.474 40.510 38.000 0.061 0.000 1.289 11 I HN -0.104 nan 8.210 nan 0.000 0.438 12 T N 3.400 118.045 114.554 0.151 0.000 2.893 12 T HA 0.293 4.642 4.350 -0.001 0.000 0.291 12 T C 0.490 175.292 174.700 0.171 0.000 1.028 12 T CA -0.749 61.397 62.100 0.077 0.000 0.995 12 T CB 1.074 69.903 68.868 -0.065 0.000 1.051 12 T HN 0.797 nan 8.240 nan 0.000 0.470 13 N N 1.774 120.544 118.700 0.117 0.000 2.280 13 N HA 0.113 4.853 4.740 -0.001 0.000 0.192 13 N C 0.152 175.831 175.510 0.282 0.000 1.109 13 N CA -0.508 52.653 53.050 0.185 0.000 0.855 13 N CB 0.586 39.124 38.487 0.085 0.000 0.974 13 N HN 0.397 nan 8.380 nan 0.000 0.482 14 T N -0.287 114.341 114.554 0.124 0.000 2.916 14 T HA 0.244 4.594 4.350 -0.001 0.000 0.298 14 T C 0.422 174.894 174.700 -0.381 0.000 1.031 14 T CA -0.759 61.263 62.100 -0.130 0.000 0.993 14 T CB 2.148 70.928 68.868 -0.147 0.000 1.045 14 T HN 0.015 nan 8.240 nan 0.000 0.454 15 R N 1.858 121.859 120.500 -0.831 0.000 2.115 15 R HA 0.020 4.359 4.340 -0.001 0.000 0.226 15 R C -0.210 175.864 176.300 -0.378 0.000 1.100 15 R CA 0.906 56.563 56.100 -0.738 0.000 0.980 15 R CB 0.177 29.920 30.300 -0.928 0.000 0.875 15 R HN 0.639 nan 8.270 nan 0.000 0.445 16 D N 1.722 121.927 120.400 -0.326 0.000 2.631 16 D HA 0.069 4.709 4.640 -0.001 0.000 0.227 16 D C -0.490 175.669 176.300 -0.235 0.000 1.146 16 D CA -0.009 53.852 54.000 -0.232 0.000 1.009 16 D CB 0.778 41.465 40.800 -0.188 0.000 1.057 16 D HN -0.118 nan 8.370 nan 0.000 0.509 17 V N 1.474 121.219 119.914 -0.282 0.000 2.599 17 V HA -0.100 4.020 4.120 -0.001 0.000 0.300 17 V C 1.155 177.073 176.094 -0.294 0.000 1.034 17 V CA 0.120 62.193 62.300 -0.379 0.000 1.115 17 V CB 0.938 32.400 31.823 -0.602 0.000 0.934 17 V HN 0.324 nan 8.190 nan 0.000 0.485 18 D N 3.819 124.052 120.400 -0.277 0.000 2.551 18 D HA 0.099 4.739 4.640 -0.001 0.000 0.223 18 D C 1.096 177.266 176.300 -0.217 0.000 1.144 18 D CA -0.083 53.800 54.000 -0.194 0.000 1.025 18 D CB 0.399 41.107 40.800 -0.153 0.000 1.085 18 D HN 0.707 nan 8.370 nan 0.000 0.506 19 c N 1.529 119.999 118.600 -0.216 0.000 2.385 19 c HA -0.185 4.385 4.570 -0.001 0.000 0.275 19 c C 2.027 176.013 174.090 -0.174 0.000 1.207 19 c CA 0.451 56.618 56.329 -0.270 0.000 1.760 19 c CB -0.372 42.013 42.510 -0.209 0.000 2.051 19 c HN 0.578 nan 8.230 nan 0.000 0.467 20 D N 0.246 120.652 120.400 0.011 0.000 2.263 20 D HA -0.083 4.557 4.640 -0.001 0.000 0.208 20 D C 1.968 178.287 176.300 0.031 0.000 0.971 20 D CA 0.848 54.912 54.000 0.106 0.000 0.867 20 D CB -0.537 40.314 40.800 0.086 0.000 0.929 20 D HN 0.508 nan 8.370 nan 0.000 0.492 21 N N 0.480 119.158 118.700 -0.037 0.000 2.245 21 N HA 0.003 4.743 4.740 -0.001 0.000 0.185 21 N C 1.828 177.310 175.510 -0.046 0.000 1.036 21 N CA 0.161 53.188 53.050 -0.038 0.000 0.857 21 N CB 0.025 38.476 38.487 -0.060 0.000 1.015 21 N HN 0.174 nan 8.380 nan 0.000 0.436 22 I N 0.809 121.309 120.570 -0.117 0.000 2.315 22 I HA -0.131 4.039 4.170 -0.001 0.000 0.248 22 I C 1.600 177.666 176.117 -0.085 0.000 1.117 22 I CA 0.736 61.969 61.300 -0.111 0.000 1.404 22 I CB 0.073 37.920 38.000 -0.255 0.000 1.071 22 I HN 0.098 nan 8.210 nan 0.000 0.419 23 L N 0.645 121.723 121.223 -0.242 0.000 2.376 23 L HA -0.062 4.278 4.340 -0.001 0.000 0.219 23 L C 2.480 179.393 176.870 0.073 0.000 1.133 23 L CA 1.639 56.342 54.840 -0.228 0.000 0.816 23 L CB -1.108 40.572 42.059 -0.631 0.000 0.933 23 L HN 0.444 nan 8.230 nan 0.000 0.449 24 S N -2.070 113.685 115.700 0.093 0.000 2.593 24 S HA -0.020 4.450 4.470 -0.001 0.000 0.217 24 S C 1.116 175.786 174.600 0.116 0.000 0.966 24 S CA -0.026 58.248 58.200 0.124 0.000 0.914 24 S CB -0.647 62.612 63.200 0.098 0.000 0.776 24 S HN 0.506 nan 8.310 nan 0.000 0.523 25 T N 0.474 115.109 114.554 0.134 0.000 2.788 25 T HA 0.301 4.650 4.350 -0.001 0.000 0.287 25 T C 0.968 175.732 174.700 0.107 0.000 1.007 25 T CA -0.604 61.564 62.100 0.113 0.000 1.005 25 T CB 0.303 69.244 68.868 0.121 0.000 1.012 25 T HN 0.064 nan 8.240 nan 0.000 0.530 26 N N -0.046 118.690 118.700 0.060 0.000 2.289 26 N HA -0.081 4.658 4.740 -0.001 0.000 0.184 26 N C 1.619 177.136 175.510 0.011 0.000 1.016 26 N CA 0.597 53.680 53.050 0.056 0.000 0.872 26 N CB -0.629 37.874 38.487 0.026 0.000 0.973 26 N HN 0.547 nan 8.380 nan 0.000 0.433 27 L N -0.210 120.939 121.223 -0.124 0.000 2.093 27 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 27 L C 1.286 177.796 176.870 -0.599 0.000 1.085 27 L CA 1.589 56.197 54.840 -0.386 0.000 0.755 27 L CB -0.326 41.360 42.059 -0.622 0.000 0.904 27 L HN -0.053 nan 8.230 nan 0.000 0.435 28 F N -0.877 118.963 119.950 -0.184 0.000 2.678 28 F HA 0.155 4.680 4.527 -0.003 0.000 0.291 28 F C 0.717 176.139 175.800 -0.630 0.000 1.123 28 F CA 0.202 57.977 58.000 -0.374 0.000 1.395 28 F CB -0.726 38.130 39.000 -0.241 0.000 1.121 28 F HN 0.404 nan 8.300 nan 0.000 0.592 29 H N -2.137 117.022 119.070 0.147 0.000 2.484 29 H HA -0.284 4.270 4.556 -0.002 0.000 0.321 29 H C 0.530 175.936 175.328 0.131 0.000 1.065 29 H CA -0.511 55.600 56.048 0.106 0.000 1.118 29 H CB -2.917 26.877 29.762 0.053 0.000 1.511 29 H HN 0.290 nan 8.280 nan 0.000 0.403 30 c N -0.951 117.769 118.600 0.200 0.000 4.365 30 c HA -0.246 4.324 4.570 -0.001 0.000 0.299 30 c C 1.338 175.578 174.090 0.250 0.000 1.409 30 c CA 0.959 57.440 56.329 0.253 0.000 2.007 30 c CB -2.342 40.285 42.510 0.197 0.000 1.264 30 c HN 1.041 nan 8.230 nan 0.000 0.777 31 K N 0.333 120.828 120.400 0.159 0.000 2.276 31 K HA 0.243 4.562 4.320 -0.001 0.000 0.259 31 K C 0.837 177.566 176.600 0.215 0.000 1.001 31 K CA 0.034 56.408 56.287 0.145 0.000 0.927 31 K CB 0.842 33.356 32.500 0.025 0.000 0.969 31 K HN 0.184 nan 8.250 nan 0.000 0.490 32 D N 0.614 121.110 120.400 0.161 0.000 2.158 32 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 32 D C 0.302 176.727 176.300 0.209 0.000 0.995 32 D CA 1.854 55.948 54.000 0.156 0.000 0.846 32 D CB -0.006 40.849 40.800 0.092 0.000 0.941 32 D HN 0.636 nan 8.370 nan 0.000 0.456 33 K N -1.012 119.464 120.400 0.126 0.000 2.597 33 K HA 0.446 4.765 4.320 -0.001 0.000 0.282 33 K C -1.944 174.611 176.600 -0.075 0.000 0.975 33 K CA -0.900 55.418 56.287 0.051 0.000 0.867 33 K CB 1.633 34.167 32.500 0.056 0.000 1.465 33 K HN -0.146 nan 8.250 nan 0.000 0.417 34 N N -0.164 118.417 118.700 -0.198 0.000 2.431 34 N HA 0.437 5.177 4.740 -0.001 0.000 0.275 34 N C -1.966 173.262 175.510 -0.471 0.000 1.091 34 N CA -0.446 52.376 53.050 -0.380 0.000 0.922 34 N CB 2.540 40.646 38.487 -0.635 0.000 1.666 34 N HN 0.663 nan 8.380 nan 0.000 0.484 35 T N 2.807 117.024 114.554 -0.562 0.000 2.767 35 T HA 0.505 4.855 4.350 -0.001 0.000 0.284 35 T C -0.817 173.450 174.700 -0.722 0.000 0.973 35 T CA -0.055 61.711 62.100 -0.556 0.000 0.996 35 T CB 0.027 68.501 68.868 -0.657 0.000 0.927 35 T HN 0.243 nan 8.240 nan 0.000 0.456 36 F N 2.057 121.833 119.950 -0.290 0.000 2.480 36 F HA 0.594 5.123 4.527 0.004 0.000 0.329 36 F C 0.303 176.013 175.800 -0.149 0.000 1.091 36 F CA -1.232 56.629 58.000 -0.231 0.000 0.972 36 F CB 1.182 40.069 39.000 -0.189 0.000 1.150 36 F HN 0.345 nan 8.300 nan 0.000 0.467 37 I N 3.117 123.728 120.570 0.068 0.000 2.339 37 I HA 0.126 4.296 4.170 -0.001 0.000 0.290 37 I C -1.091 175.194 176.117 0.280 0.000 0.994 37 I CA -0.898 60.474 61.300 0.120 0.000 1.191 37 I CB 0.960 38.947 38.000 -0.021 0.000 1.343 37 I HN 0.484 nan 8.210 nan 0.000 0.458 38 Y N 7.620 128.058 120.300 0.229 0.000 2.600 38 Y HA 0.530 5.079 4.550 -0.002 0.000 0.351 38 Y C 0.051 176.135 175.900 0.306 0.000 1.042 38 Y CA -0.084 58.140 58.100 0.205 0.000 1.333 38 Y CB 0.310 38.856 38.460 0.144 0.000 1.172 38 Y HN 0.621 nan 8.280 nan 0.000 0.517 39 S N 5.408 121.104 115.700 -0.007 0.000 2.615 39 S HA 0.563 5.033 4.470 -0.001 0.000 0.268 39 S C -1.243 173.390 174.600 0.054 0.000 1.146 39 S CA -1.088 57.125 58.200 0.021 0.000 0.818 39 S CB 0.948 64.373 63.200 0.375 0.000 1.111 39 S HN 0.703 nan 8.310 nan 0.000 0.465 40 R N 1.339 121.882 120.500 0.072 0.000 2.679 40 R HA 0.280 4.620 4.340 -0.001 0.000 0.269 40 R C -1.793 174.626 176.300 0.199 0.000 1.076 40 R CA -1.537 54.623 56.100 0.101 0.000 1.160 40 R CB 0.060 30.411 30.300 0.084 0.000 1.054 40 R HN 0.444 nan 8.270 nan 0.000 0.507 41 P HA -0.175 nan 4.420 nan 0.000 0.217 41 P C 0.819 178.358 177.300 0.398 0.000 1.150 41 P CA 1.065 64.380 63.100 0.357 0.000 0.832 41 P CB 0.276 32.168 31.700 0.320 0.000 0.787 42 E N -0.094 120.262 120.200 0.260 0.000 2.058 42 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 42 E C -0.638 176.063 176.600 0.168 0.000 0.997 42 E CA 2.007 58.515 56.400 0.181 0.000 0.801 42 E CB -1.908 27.866 29.700 0.123 0.000 0.746 42 E HN 0.206 nan 8.360 nan 0.000 0.450 43 P HA -0.104 nan 4.420 nan 0.000 0.220 43 P C 1.190 178.710 177.300 0.366 0.000 1.148 43 P CA 0.943 64.204 63.100 0.268 0.000 0.803 43 P CB 0.147 32.025 31.700 0.298 0.000 0.782 44 V N -0.074 120.056 119.914 0.359 0.000 2.407 44 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 44 V C 2.400 178.548 176.094 0.091 0.000 1.041 44 V CA 1.502 63.969 62.300 0.280 0.000 1.040 44 V CB -0.860 31.226 31.823 0.438 0.000 0.671 44 V HN 0.098 nan 8.190 nan 0.000 0.455 45 K N 0.482 120.877 120.400 -0.008 0.000 2.148 45 K HA -0.080 4.240 4.320 -0.001 0.000 0.204 45 K C 2.113 178.566 176.600 -0.246 0.000 1.050 45 K CA 1.210 57.249 56.287 -0.414 0.000 0.942 45 K CB -0.240 31.902 32.500 -0.597 0.000 0.724 45 K HN 0.428 nan 8.250 nan 0.000 0.446 46 A N 1.172 123.941 122.820 -0.084 0.000 2.070 46 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 46 A C 1.880 179.430 177.584 -0.058 0.000 1.159 46 A CA 1.044 53.048 52.037 -0.055 0.000 0.656 46 A CB -0.545 18.461 19.000 0.010 0.000 0.800 46 A HN 0.327 nan 8.150 nan 0.000 0.453 47 I N -0.896 119.642 120.570 -0.054 0.000 2.264 47 I HA -0.304 3.865 4.170 -0.001 0.000 0.248 47 I C 1.582 177.633 176.117 -0.110 0.000 1.111 47 I CA 1.020 62.277 61.300 -0.073 0.000 1.382 47 I CB -0.294 37.642 38.000 -0.106 0.000 1.060 47 I HN 0.346 nan 8.210 nan 0.000 0.418 48 c N 0.501 119.010 118.600 -0.152 0.000 2.754 48 c HA 0.114 4.684 4.570 -0.001 0.000 0.276 48 c C 1.289 175.295 174.090 -0.139 0.000 1.264 48 c CA -0.791 55.443 56.329 -0.158 0.000 1.700 48 c CB -1.558 40.823 42.510 -0.214 0.000 1.885 48 c HN 0.237 nan 8.230 nan 0.000 0.607 49 K N 1.034 121.362 120.400 -0.121 0.000 2.472 49 K HA 0.301 4.621 4.320 -0.001 0.000 0.280 49 K C 1.332 177.885 176.600 -0.079 0.000 1.028 49 K CA 1.312 57.539 56.287 -0.100 0.000 1.045 49 K CB -0.027 32.425 32.500 -0.079 0.000 0.902 49 K HN 0.510 nan 8.250 nan 0.000 0.478 50 G N 3.736 112.492 108.800 -0.074 0.000 2.225 50 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.254 50 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.254 50 G C 0.179 175.045 174.900 -0.057 0.000 0.988 50 G CA 0.166 45.232 45.100 -0.058 0.000 0.625 50 G HN 0.609 nan 8.290 nan 0.000 0.527 51 I N 2.328 122.857 120.570 -0.068 0.000 2.312 51 I HA 0.258 4.427 4.170 -0.001 0.000 0.291 51 I C 1.429 177.510 176.117 -0.060 0.000 1.031 51 I CA -0.989 60.274 61.300 -0.062 0.000 1.293 51 I CB 0.703 38.661 38.000 -0.070 0.000 1.403 51 I HN -0.078 nan 8.210 nan 0.000 0.484 52 I N 4.555 125.098 120.570 -0.045 0.000 2.594 52 I HA 0.129 4.298 4.170 -0.001 0.000 0.237 52 I C 1.576 177.675 176.117 -0.031 0.000 1.071 52 I CA 0.637 61.914 61.300 -0.038 0.000 1.427 52 I CB -1.006 36.976 38.000 -0.030 0.000 1.218 52 I HN 0.497 nan 8.210 nan 0.000 0.444 53 A N 1.113 123.919 122.820 -0.024 0.000 2.445 53 A HA 0.235 4.555 4.320 -0.001 0.000 0.242 53 A C 0.594 178.168 177.584 -0.016 0.000 1.075 53 A CA -0.048 51.980 52.037 -0.016 0.000 0.777 53 A CB -0.148 18.844 19.000 -0.013 0.000 1.013 53 A HN 0.362 nan 8.150 nan 0.000 0.493 54 S N 1.153 116.850 115.700 -0.005 0.000 2.575 54 S HA 0.222 4.691 4.470 -0.001 0.000 0.295 54 S C 0.129 174.725 174.600 -0.007 0.000 1.267 54 S CA 0.548 58.749 58.200 0.001 0.000 1.074 54 S CB -0.113 63.101 63.200 0.022 0.000 0.829 54 S HN 0.642 nan 8.310 nan 0.000 0.497 55 K N 3.105 123.496 120.400 -0.015 0.000 2.543 55 K HA 0.194 4.514 4.320 -0.001 0.000 0.255 55 K C -1.291 175.291 176.600 -0.030 0.000 0.934 55 K CA -0.484 55.789 56.287 -0.023 0.000 0.810 55 K CB 1.182 33.663 32.500 -0.032 0.000 1.315 55 K HN 0.637 nan 8.250 nan 0.000 0.433 56 N N 2.081 120.763 118.700 -0.029 0.000 2.488 56 N HA 0.272 5.012 4.740 -0.001 0.000 0.274 56 N C -1.178 174.299 175.510 -0.055 0.000 1.111 56 N CA -0.472 52.554 53.050 -0.040 0.000 0.974 56 N CB 1.462 39.927 38.487 -0.036 0.000 1.089 56 N HN 0.090 nan 8.380 nan 0.000 0.465 57 V N 2.849 122.719 119.914 -0.074 0.000 2.709 57 V HA 0.327 4.447 4.120 -0.001 0.000 0.308 57 V C -0.579 175.445 176.094 -0.116 0.000 1.062 57 V CA -0.831 61.417 62.300 -0.088 0.000 0.901 57 V CB 1.981 33.746 31.823 -0.096 0.000 1.003 57 V HN 0.434 nan 8.190 nan 0.000 0.425 58 L N 4.605 125.760 121.223 -0.112 0.000 2.289 58 L HA 0.644 4.984 4.340 -0.001 0.000 0.285 58 L C 0.785 177.553 176.870 -0.169 0.000 1.049 58 L CA 0.365 55.122 54.840 -0.138 0.000 0.804 58 L CB 1.702 43.707 42.059 -0.090 0.000 1.195 58 L HN 0.931 nan 8.230 nan 0.000 0.428 59 T N 0.331 114.717 114.554 -0.280 0.000 2.940 59 T HA 0.103 4.452 4.350 -0.001 0.000 0.309 59 T C 1.243 175.880 174.700 -0.105 0.000 1.056 59 T CA 0.156 62.110 62.100 -0.243 0.000 1.137 59 T CB 0.280 68.899 68.868 -0.415 0.000 0.976 59 T HN 0.835 nan 8.240 nan 0.000 0.547 60 T N -0.203 114.317 114.554 -0.056 0.000 3.054 60 T HA 0.176 4.526 4.350 -0.001 0.000 0.259 60 T C 0.864 175.542 174.700 -0.036 0.000 1.092 60 T CA -0.105 61.970 62.100 -0.042 0.000 1.121 60 T CB 0.034 68.879 68.868 -0.039 0.000 0.912 60 T HN 0.530 nan 8.240 nan 0.000 0.489 61 S N 0.933 116.620 115.700 -0.021 0.000 2.718 61 S HA 0.483 4.953 4.470 -0.001 0.000 0.300 61 S C -0.406 174.170 174.600 -0.039 0.000 1.117 61 S CA -0.952 57.197 58.200 -0.085 0.000 1.002 61 S CB 1.620 64.695 63.200 -0.209 0.000 1.092 61 S HN 0.374 nan 8.310 nan 0.000 0.542 62 E N 0.307 120.433 120.200 -0.123 0.000 2.242 62 E HA 0.501 4.851 4.350 -0.001 0.000 0.275 62 E C -1.341 175.181 176.600 -0.131 0.000 1.002 62 E CA -0.223 56.172 56.400 -0.009 0.000 0.841 62 E CB 1.049 30.724 29.700 -0.043 0.000 1.109 62 E HN 0.347 nan 8.360 nan 0.000 0.394 63 F N 0.213 120.216 119.950 0.089 0.000 2.611 63 F HA 0.298 4.826 4.527 0.001 0.000 0.324 63 F C -0.392 175.496 175.800 0.148 0.000 1.061 63 F CA -0.960 57.134 58.000 0.156 0.000 0.954 63 F CB 0.846 40.109 39.000 0.438 0.000 1.301 63 F HN 0.331 nan 8.300 nan 0.000 0.482 64 Y N 2.646 123.202 120.300 0.425 0.000 2.393 64 Y HA 0.459 5.008 4.550 -0.001 0.000 0.338 64 Y C -0.212 175.891 175.900 0.339 0.000 1.029 64 Y CA -0.288 58.019 58.100 0.344 0.000 1.239 64 Y CB 0.294 39.003 38.460 0.416 0.000 1.170 64 Y HN 0.179 nan 8.280 nan 0.000 0.515 65 L N 2.975 124.453 121.223 0.424 0.000 2.346 65 L HA 0.545 4.885 4.340 -0.001 0.000 0.276 65 L C -0.232 176.755 176.870 0.194 0.000 1.006 65 L CA -0.606 54.398 54.840 0.273 0.000 0.817 65 L CB 1.739 43.935 42.059 0.229 0.000 1.272 65 L HN 0.420 nan 8.230 nan 0.000 0.421 66 S N 1.464 117.251 115.700 0.145 0.000 2.669 66 S HA 0.327 4.796 4.470 -0.001 0.000 0.315 66 S C -1.002 173.658 174.600 0.101 0.000 1.106 66 S CA -0.727 57.527 58.200 0.091 0.000 1.107 66 S CB 0.906 64.128 63.200 0.036 0.000 0.990 66 S HN 0.445 nan 8.310 nan 0.000 0.471 67 D N 1.758 122.192 120.400 0.058 0.000 2.193 67 D HA 0.290 4.929 4.640 -0.001 0.000 0.244 67 D C -0.720 175.593 176.300 0.023 0.000 1.064 67 D CA -0.188 53.829 54.000 0.028 0.000 0.845 67 D CB 1.534 42.351 40.800 0.028 0.000 1.148 67 D HN 0.416 nan 8.370 nan 0.000 0.464 68 c N 3.780 122.374 118.600 -0.011 0.000 2.239 68 c HA 0.350 4.920 4.570 -0.001 0.000 0.323 68 c C 0.115 174.242 174.090 0.062 0.000 1.205 68 c CA -1.003 55.300 56.329 -0.043 0.000 1.584 68 c CB -0.876 41.473 42.510 -0.269 0.000 2.201 68 c HN 0.370 nan 8.230 nan 0.000 0.475 69 N N 1.883 120.689 118.700 0.177 0.000 2.372 69 N HA 0.316 5.056 4.740 -0.001 0.000 0.291 69 N C -0.336 175.333 175.510 0.265 0.000 1.024 69 N CA -0.354 52.816 53.050 0.201 0.000 0.873 69 N CB 2.164 40.710 38.487 0.100 0.000 1.206 69 N HN 0.439 nan 8.380 nan 0.000 0.486 70 V N 2.043 122.069 119.914 0.186 0.000 2.843 70 V HA 0.090 4.210 4.120 -0.001 0.000 0.305 70 V C 1.096 177.120 176.094 -0.117 0.000 1.065 70 V CA 0.331 62.520 62.300 -0.184 0.000 1.116 70 V CB 0.680 32.357 31.823 -0.243 0.000 0.968 70 V HN 0.929 nan 8.190 nan 0.000 0.487 71 T N 2.279 116.725 114.554 -0.179 0.000 2.920 71 T HA 0.239 4.588 4.350 -0.001 0.000 0.292 71 T C 1.311 175.956 174.700 -0.092 0.000 1.093 71 T CA 0.216 62.258 62.100 -0.096 0.000 0.944 71 T CB 0.590 69.407 68.868 -0.085 0.000 1.605 71 T HN 0.952 nan 8.240 nan 0.000 0.590 72 S N -0.941 114.720 115.700 -0.064 0.000 2.561 72 S HA 0.125 4.594 4.470 -0.001 0.000 0.225 72 S C 0.694 175.257 174.600 -0.062 0.000 0.977 72 S CA -0.399 57.770 58.200 -0.052 0.000 0.926 72 S CB -0.518 62.662 63.200 -0.034 0.000 0.769 72 S HN 0.605 nan 8.310 nan 0.000 0.533 73 R N 2.097 122.547 120.500 -0.084 0.000 2.255 73 R HA 0.451 4.791 4.340 -0.001 0.000 0.326 73 R C -3.078 173.145 176.300 -0.129 0.000 0.986 73 R CA -2.319 53.730 56.100 -0.085 0.000 0.847 73 R CB 0.613 30.868 30.300 -0.075 0.000 1.111 73 R HN 0.143 nan 8.270 nan 0.000 0.452 74 P HA -0.139 nan 4.420 nan 0.000 0.262 74 P C -0.046 177.164 177.300 -0.149 0.000 1.182 74 P CA 0.197 63.228 63.100 -0.114 0.000 0.761 74 P CB 0.414 32.082 31.700 -0.055 0.000 0.795 75 c N 2.021 120.478 118.600 -0.239 0.000 4.397 75 c HA -0.130 4.439 4.570 -0.001 0.000 0.291 75 c C 0.084 173.993 174.090 -0.301 0.000 1.408 75 c CA 0.926 57.120 56.329 -0.225 0.000 1.971 75 c CB -2.036 40.484 42.510 0.018 0.000 1.258 75 c HN 0.496 nan 8.230 nan 0.000 0.795 76 K N 0.317 120.415 120.400 -0.505 0.000 2.376 76 K HA 0.686 5.006 4.320 -0.001 0.000 0.257 76 K C -0.683 175.632 176.600 -0.475 0.000 0.939 76 K CA -0.130 55.988 56.287 -0.283 0.000 0.809 76 K CB 1.339 33.751 32.500 -0.147 0.000 1.121 76 K HN 0.430 nan 8.250 nan 0.000 0.425 77 Y N 0.192 120.476 120.300 -0.027 0.000 2.630 77 Y HA 0.490 5.039 4.550 -0.002 0.000 0.337 77 Y C 0.347 176.229 175.900 -0.029 0.000 1.051 77 Y CA -0.970 57.113 58.100 -0.029 0.000 1.121 77 Y CB 1.717 40.154 38.460 -0.039 0.000 1.299 77 Y HN 0.153 nan 8.280 nan 0.000 0.498 78 K N 1.414 121.908 120.400 0.157 0.000 2.324 78 K HA 0.475 4.794 4.320 -0.001 0.000 0.253 78 K C -1.708 174.933 176.600 0.069 0.000 0.932 78 K CA -0.999 55.333 56.287 0.076 0.000 0.799 78 K CB 2.364 34.890 32.500 0.044 0.000 1.154 78 K HN 0.475 nan 8.250 nan 0.000 0.425 79 L N 3.255 124.495 121.223 0.028 0.000 2.276 79 L HA 0.341 4.680 4.340 -0.001 0.000 0.286 79 L C -0.734 176.141 176.870 0.009 0.000 1.061 79 L CA 0.177 55.019 54.840 0.003 0.000 0.807 79 L CB 0.612 42.648 42.059 -0.038 0.000 1.177 79 L HN 0.325 nan 8.230 nan 0.000 0.429 80 K N 5.205 125.618 120.400 0.021 0.000 2.413 80 K HA 0.421 4.741 4.320 -0.001 0.000 0.257 80 K C -1.239 175.384 176.600 0.039 0.000 0.946 80 K CA -0.463 55.843 56.287 0.031 0.000 0.823 80 K CB 1.195 33.721 32.500 0.043 0.000 1.109 80 K HN 0.684 nan 8.250 nan 0.000 0.427 81 K N 1.647 122.071 120.400 0.039 0.000 2.159 81 K HA 0.428 4.748 4.320 -0.001 0.000 0.266 81 K C -0.347 176.316 176.600 0.105 0.000 0.975 81 K CA -0.536 55.788 56.287 0.062 0.000 0.865 81 K CB 1.548 34.060 32.500 0.020 0.000 1.087 81 K HN 0.833 nan 8.250 nan 0.000 0.446 82 S N -0.245 115.552 115.700 0.162 0.000 2.672 82 S HA 0.482 4.952 4.470 -0.001 0.000 0.271 82 S C -1.000 173.744 174.600 0.240 0.000 1.171 82 S CA -0.956 57.349 58.200 0.175 0.000 0.817 82 S CB 1.579 64.862 63.200 0.138 0.000 1.150 82 S HN 0.554 nan 8.310 nan 0.000 0.478 83 T N -0.048 114.618 114.554 0.186 0.000 2.841 83 T HA 0.807 5.156 4.350 -0.001 0.000 0.285 83 T C -0.859 173.927 174.700 0.144 0.000 0.991 83 T CA -0.541 61.649 62.100 0.150 0.000 0.966 83 T CB 1.140 70.025 68.868 0.028 0.000 0.962 83 T HN 0.749 nan 8.240 nan 0.000 0.438 84 N N 1.312 120.133 118.700 0.203 0.000 3.116 84 N HA 0.340 5.080 4.740 -0.001 0.000 0.244 84 N C -1.506 174.164 175.510 0.268 0.000 1.485 84 N CA -0.680 52.486 53.050 0.194 0.000 0.884 84 N CB 2.298 40.901 38.487 0.194 0.000 1.415 84 N HN 0.643 nan 8.380 nan 0.000 0.524 85 K N 0.243 120.755 120.400 0.187 0.000 2.090 85 K HA 0.556 4.875 4.320 -0.001 0.000 0.249 85 K C -0.609 176.103 176.600 0.186 0.000 0.995 85 K CA -0.405 55.956 56.287 0.123 0.000 0.914 85 K CB 0.884 33.395 32.500 0.019 0.000 1.057 85 K HN 0.434 nan 8.250 nan 0.000 0.462 86 F N -2.161 117.815 119.950 0.042 0.000 2.643 86 F HA 0.552 5.076 4.527 -0.005 0.000 0.314 86 F C -1.014 174.675 175.800 -0.185 0.000 1.096 86 F CA -1.447 56.507 58.000 -0.076 0.000 0.953 86 F CB 0.644 39.621 39.000 -0.037 0.000 1.345 86 F HN 0.418 nan 8.300 nan 0.000 0.468 87 c N 3.276 121.833 118.600 -0.072 0.000 2.329 87 c HA 0.927 5.497 4.570 -0.001 0.000 0.329 87 c C -0.328 173.644 174.090 -0.197 0.000 1.275 87 c CA -0.229 56.012 56.329 -0.148 0.000 1.726 87 c CB 0.006 42.434 42.510 -0.137 0.000 2.291 87 c HN 0.938 nan 8.230 nan 0.000 0.514 88 V N 3.614 123.471 119.914 -0.095 0.000 3.040 88 V HA 0.699 4.819 4.120 -0.001 0.000 0.312 88 V C -0.100 175.967 176.094 -0.044 0.000 1.115 88 V CA -0.342 61.929 62.300 -0.048 0.000 0.998 88 V CB 1.580 33.413 31.823 0.017 0.000 1.042 88 V HN 0.747 nan 8.190 nan 0.000 0.433 89 T N 1.992 116.551 114.554 0.010 0.000 2.743 89 T HA 0.408 4.758 4.350 -0.001 0.000 0.293 89 T C -0.215 174.462 174.700 -0.037 0.000 0.945 89 T CA -0.003 62.110 62.100 0.022 0.000 1.030 89 T CB 0.359 69.306 68.868 0.132 0.000 0.912 89 T HN 0.920 nan 8.240 nan 0.000 0.483 90 c N 3.834 122.397 118.600 -0.061 0.000 2.330 90 c HA 0.610 5.179 4.570 -0.001 0.000 0.344 90 c C 0.595 174.646 174.090 -0.065 0.000 1.273 90 c CA -0.651 55.620 56.329 -0.098 0.000 1.879 90 c CB -0.224 42.223 42.510 -0.106 0.000 2.376 90 c HN 0.876 nan 8.230 nan 0.000 0.534 91 E N 2.353 122.506 120.200 -0.077 0.000 2.291 91 E HA 0.200 4.549 4.350 -0.001 0.000 0.276 91 E C -0.529 176.031 176.600 -0.066 0.000 0.896 91 E CA -0.341 56.030 56.400 -0.048 0.000 0.774 91 E CB 0.693 30.384 29.700 -0.016 0.000 1.227 91 E HN 0.685 nan 8.360 nan 0.000 0.413 92 N N 4.097 122.762 118.700 -0.058 0.000 2.705 92 N HA -0.260 4.479 4.740 -0.001 0.000 0.255 92 N C -0.740 174.709 175.510 -0.101 0.000 1.008 92 N CA 1.840 54.852 53.050 -0.063 0.000 0.742 92 N CB -0.913 37.550 38.487 -0.041 0.000 0.906 92 N HN 0.801 nan 8.380 nan 0.000 0.541 93 Q N -4.268 115.460 119.800 -0.121 0.000 2.481 93 Q HA -0.231 4.109 4.340 -0.001 0.000 0.258 93 Q C -0.402 175.437 176.000 -0.270 0.000 0.961 93 Q CA 1.329 57.032 55.803 -0.166 0.000 1.121 93 Q CB -1.970 26.683 28.738 -0.141 0.000 1.503 93 Q HN 0.779 nan 8.270 nan 0.000 0.544 94 A N -0.360 122.287 122.820 -0.288 0.000 2.574 94 A HA 0.730 5.050 4.320 -0.001 0.000 0.297 94 A C -2.888 174.483 177.584 -0.356 0.000 1.062 94 A CA -1.493 50.263 52.037 -0.467 0.000 0.686 94 A CB 1.629 20.308 19.000 -0.534 0.000 1.285 94 A HN -0.120 nan 8.150 nan 0.000 0.403 95 P HA 0.279 nan 4.420 nan 0.000 0.276 95 P C 0.722 177.784 177.300 -0.397 0.000 1.243 95 P CA 0.056 62.834 63.100 -0.537 0.000 0.768 95 P CB 0.990 32.108 31.700 -0.970 0.000 0.856 96 V N -0.084 119.703 119.914 -0.213 0.000 3.548 96 V HA 0.371 4.491 4.120 -0.001 0.000 0.279 96 V C 0.127 176.155 176.094 -0.111 0.000 1.446 96 V CA 0.630 62.879 62.300 -0.084 0.000 1.023 96 V CB -0.437 31.317 31.823 -0.116 0.000 0.820 96 V HN 0.441 nan 8.190 nan 0.000 0.438 97 H N -0.341 118.881 119.070 0.254 0.000 3.046 97 H HA 0.499 5.060 4.556 0.008 0.000 0.363 97 H C -1.966 173.591 175.328 0.380 0.000 1.203 97 H CA -0.789 55.465 56.048 0.344 0.000 1.169 97 H CB 2.354 32.221 29.762 0.175 0.000 1.851 97 H HN 0.258 nan 8.280 nan 0.000 0.546 98 F N 2.657 122.799 119.950 0.321 0.000 2.404 98 F HA 0.258 4.786 4.527 0.002 0.000 0.354 98 F C 0.351 176.176 175.800 0.041 0.000 1.122 98 F CA -0.272 57.761 58.000 0.055 0.000 1.080 98 F CB 0.712 39.332 39.000 -0.633 0.000 1.131 98 F HN 0.248 nan 8.300 nan 0.000 0.471 99 V N 4.386 124.119 119.914 -0.301 0.000 2.403 99 V HA 0.437 4.556 4.120 -0.001 0.000 0.239 99 V C 1.093 177.099 176.094 -0.147 0.000 1.041 99 V CA 0.937 63.147 62.300 -0.150 0.000 1.051 99 V CB -0.444 31.302 31.823 -0.128 0.000 0.704 99 V HN 0.949 nan 8.190 nan 0.000 0.472 100 G N -1.155 107.422 108.800 -0.371 0.000 2.441 100 G HA2 0.469 4.428 3.960 -0.001 0.000 0.294 100 G HA3 0.469 4.428 3.960 -0.001 0.000 0.294 100 G C -1.964 172.892 174.900 -0.074 0.000 1.393 100 G CA -0.400 44.647 45.100 -0.088 0.000 0.796 100 G HN -0.040 nan 8.290 nan 0.000 0.494 101 V N 0.802 120.798 119.914 0.136 0.000 2.481 101 V HA 0.651 4.771 4.120 -0.001 0.000 0.286 101 V C 1.522 177.688 176.094 0.120 0.000 1.042 101 V CA 1.417 63.833 62.300 0.194 0.000 0.928 101 V CB 0.640 32.606 31.823 0.237 0.000 0.986 101 V HN 2.476 nan 8.190 nan 0.000 0.462 102 G N 3.893 112.766 108.800 0.121 0.000 2.363 102 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.238 102 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.238 102 G C 0.349 175.269 174.900 0.033 0.000 1.062 102 G CA 0.614 45.758 45.100 0.075 0.000 0.629 102 G HN 1.306 nan 8.290 nan 0.000 0.514 103 S N -1.935 113.775 115.700 0.017 0.000 2.587 103 S HA 0.602 5.072 4.470 -0.001 0.000 0.269 103 S C -0.170 174.415 174.600 -0.024 0.000 1.154 103 S CA 0.203 58.399 58.200 -0.006 0.000 0.824 103 S CB 0.933 64.135 63.200 0.003 0.000 1.118 103 S HN 0.987 nan 8.310 nan 0.000 0.462 104 c N 0.000 118.580 118.600 -0.033 0.000 2.653 104 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 104 c CA 0.000 56.305 56.329 -0.040 0.000 1.963 104 c CB 0.000 42.482 42.510 -0.046 0.000 2.134 104 c HN 0.000 nan 8.230 nan 0.000 0.568