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 2w8b_1_E DATA FIRST_RESID 68 DATA SEQUENCE NNIVYFDLDK YDIRSDFAQM LDAHANFLRS NPSYKVTVEG HADERGTPEY DATA SEQUENCE NISLGERRAN AVKMYLQGKG VSADQISIVS YGKEKPAVLG HDEAAYSKNR DATA SEQUENCE RAVLVYL 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 68 N HA 0.000 nan 4.740 nan 0.000 0.220 68 N C 0.000 175.579 175.510 0.114 0.000 1.280 68 N CA 0.000 53.104 53.050 0.090 0.000 0.885 68 N CB 0.000 38.528 38.487 0.069 0.000 1.341 69 N N 1.041 119.783 118.700 0.070 0.000 2.416 69 N HA 0.313 5.053 4.740 -0.000 0.000 0.267 69 N C -0.871 174.573 175.510 -0.110 0.000 1.294 69 N CA -0.283 52.784 53.050 0.028 0.000 0.891 69 N CB 0.382 38.907 38.487 0.063 0.000 1.238 69 N HN 0.364 nan 8.380 nan 0.000 0.508 70 I N 0.396 120.877 120.570 -0.148 0.000 2.465 70 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 70 I C -0.641 175.104 176.117 -0.620 0.000 1.014 70 I CA -1.287 59.787 61.300 -0.377 0.000 1.093 70 I CB 2.444 40.167 38.000 -0.462 0.000 1.267 70 I HN -0.259 nan 8.210 nan 0.000 0.431 71 V N 6.544 125.975 119.914 -0.804 0.000 2.394 71 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 71 V C -0.662 174.598 176.094 -1.391 0.000 1.031 71 V CA -0.551 60.916 62.300 -1.389 0.000 0.881 71 V CB 1.099 32.387 31.823 -0.892 0.000 0.982 71 V HN 0.422 nan 8.190 nan 0.000 0.451 72 Y N 3.893 123.328 120.300 -1.441 0.000 2.419 72 Y HA 0.723 5.273 4.550 -0.000 0.000 0.328 72 Y C -0.240 175.287 175.900 -0.622 0.000 1.162 72 Y CA -0.434 57.333 58.100 -0.556 0.000 1.174 72 Y CB 1.624 40.021 38.460 -0.105 0.000 1.228 72 Y HN 0.498 nan 8.280 nan 0.000 0.473 73 F N 0.032 120.061 119.950 0.131 0.000 2.603 73 F HA 0.361 4.888 4.527 -0.000 0.000 0.317 73 F C -0.168 175.696 175.800 0.107 0.000 1.066 73 F CA -1.231 56.829 58.000 0.099 0.000 0.941 73 F CB 1.200 40.241 39.000 0.068 0.000 1.291 73 F HN 0.407 nan 8.300 nan 0.000 0.472 74 D N 0.311 120.869 120.400 0.262 0.000 2.414 74 D HA 0.206 4.845 4.640 -0.000 0.000 0.259 74 D C -0.441 175.931 176.300 0.119 0.000 1.269 74 D CA -0.243 53.847 54.000 0.150 0.000 1.028 74 D CB 0.447 41.300 40.800 0.088 0.000 1.093 74 D HN 0.213 nan 8.370 nan 0.000 0.545 75 L N 2.022 123.290 121.223 0.073 0.000 2.536 75 L HA 0.036 4.376 4.340 -0.000 0.000 0.282 75 L C -0.006 176.860 176.870 -0.008 0.000 1.147 75 L CA 0.451 55.319 54.840 0.046 0.000 0.936 75 L CB -1.093 40.997 42.059 0.051 0.000 1.279 75 L HN 0.278 nan 8.230 nan 0.000 0.461 76 D N 2.113 122.510 120.400 -0.005 0.000 2.737 76 D HA -0.217 4.423 4.640 -0.000 0.000 0.233 76 D C 0.072 175.901 176.300 -0.786 0.000 1.155 76 D CA 0.770 54.742 54.000 -0.047 0.000 0.667 76 D CB -0.544 40.326 40.800 0.117 0.000 1.060 76 D HN 0.496 nan 8.370 nan 0.000 0.427 77 K N -0.056 119.969 120.400 -0.625 0.000 2.106 77 K HA 0.509 4.829 4.320 -0.000 0.000 0.246 77 K C 0.595 176.793 176.600 -0.670 0.000 0.987 77 K CA -0.562 55.243 56.287 -0.804 0.000 0.904 77 K CB 0.875 33.242 32.500 -0.221 0.000 1.071 77 K HN 0.168 nan 8.250 nan 0.000 0.453 78 Y N -0.605 119.783 120.300 0.146 0.000 2.954 78 Y HA 0.060 4.610 4.550 -0.000 0.000 0.267 78 Y C -0.395 175.661 175.900 0.261 0.000 1.093 78 Y CA -1.061 57.071 58.100 0.054 0.000 1.257 78 Y CB 0.666 39.070 38.460 -0.094 0.000 1.317 78 Y HN 0.538 nan 8.280 nan 0.000 0.587 79 D N 0.491 121.114 120.400 0.370 0.000 2.326 79 D HA 0.246 4.886 4.640 -0.000 0.000 0.251 79 D C 0.019 176.486 176.300 0.279 0.000 1.023 79 D CA -0.599 53.589 54.000 0.313 0.000 0.966 79 D CB 1.715 42.630 40.800 0.193 0.000 1.156 79 D HN -0.090 nan 8.370 nan 0.000 0.494 80 I N 0.867 121.552 120.570 0.191 0.000 2.406 80 I HA 0.110 4.280 4.170 -0.000 0.000 0.293 80 I C 0.920 177.084 176.117 0.079 0.000 1.101 80 I CA -0.323 61.008 61.300 0.051 0.000 1.334 80 I CB -0.732 37.277 38.000 0.015 0.000 1.421 80 I HN 0.255 nan 8.210 nan 0.000 0.513 81 R N 4.534 125.093 120.500 0.099 0.000 2.543 81 R HA 0.063 4.402 4.340 -0.000 0.000 0.277 81 R C 1.441 177.767 176.300 0.044 0.000 1.074 81 R CA 0.383 56.540 56.100 0.095 0.000 1.076 81 R CB 0.679 31.047 30.300 0.114 0.000 0.993 81 R HN 0.729 nan 8.270 nan 0.000 0.459 82 S N 1.815 117.516 115.700 0.001 0.000 2.465 82 S HA -0.187 4.282 4.470 -0.000 0.000 0.241 82 S C 0.959 175.496 174.600 -0.106 0.000 1.000 82 S CA 1.232 59.422 58.200 -0.016 0.000 0.964 82 S CB -0.382 62.818 63.200 0.001 0.000 0.763 82 S HN 0.811 nan 8.310 nan 0.000 0.512 83 D N 0.194 120.443 120.400 -0.252 0.000 2.363 83 D HA -0.045 4.595 4.640 -0.000 0.000 0.226 83 D C 0.799 176.748 176.300 -0.584 0.000 1.020 83 D CA 0.237 53.988 54.000 -0.416 0.000 0.892 83 D CB -0.545 39.952 40.800 -0.504 0.000 0.900 83 D HN 0.588 nan 8.370 nan 0.000 0.531 84 F N 0.461 120.347 119.950 -0.106 0.000 2.704 84 F HA 0.408 4.935 4.527 -0.000 0.000 0.304 84 F C 2.532 178.218 175.800 -0.191 0.000 1.094 84 F CA -0.241 57.669 58.000 -0.150 0.000 1.275 84 F CB 0.322 39.189 39.000 -0.222 0.000 1.073 84 F HN -0.023 nan 8.300 nan 0.000 0.586 85 A N 0.472 123.257 122.820 -0.058 0.000 1.865 85 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 85 A C 2.125 179.737 177.584 0.046 0.000 1.191 85 A CA 1.822 53.823 52.037 -0.061 0.000 0.623 85 A CB -0.711 18.340 19.000 0.086 0.000 0.826 85 A HN 0.409 nan 8.150 nan 0.000 0.444 86 Q N -1.424 118.405 119.800 0.049 0.000 2.096 86 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 86 Q C 2.242 178.299 176.000 0.094 0.000 0.982 86 Q CA 1.543 57.389 55.803 0.072 0.000 0.850 86 Q CB -0.312 28.449 28.738 0.039 0.000 0.901 86 Q HN 0.706 nan 8.270 nan 0.000 0.422 87 M N 0.747 120.404 119.600 0.096 0.000 2.080 87 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 87 M C 1.960 178.406 176.300 0.243 0.000 1.068 87 M CA 1.675 57.071 55.300 0.160 0.000 1.109 87 M CB -0.404 32.297 32.600 0.170 0.000 1.342 87 M HN 0.285 nan 8.290 nan 0.000 0.405 88 L N -0.046 121.253 121.223 0.128 0.000 2.083 88 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 88 L C 2.055 179.099 176.870 0.291 0.000 1.083 88 L CA 1.222 56.143 54.840 0.134 0.000 0.752 88 L CB -0.999 40.934 42.059 -0.211 0.000 0.899 88 L HN 0.258 nan 8.230 nan 0.000 0.433 89 D N 0.309 120.876 120.400 0.277 0.000 2.144 89 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 89 D C 2.233 178.649 176.300 0.194 0.000 0.984 89 D CA 1.495 55.651 54.000 0.261 0.000 0.834 89 D CB -0.037 40.885 40.800 0.202 0.000 0.955 89 D HN 0.324 nan 8.370 nan 0.000 0.465 90 A N 0.821 123.735 122.820 0.157 0.000 1.902 90 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 90 A C 1.954 179.587 177.584 0.081 0.000 1.181 90 A CA 1.271 53.356 52.037 0.079 0.000 0.623 90 A CB -0.805 18.194 19.000 -0.001 0.000 0.818 90 A HN 0.337 nan 8.150 nan 0.000 0.443 91 H N -0.438 118.723 119.070 0.152 0.000 2.353 91 H HA -0.096 4.460 4.556 0.000 0.000 0.300 91 H C 2.604 178.093 175.328 0.268 0.000 1.090 91 H CA 1.463 57.641 56.048 0.217 0.000 1.327 91 H CB -0.326 29.562 29.762 0.210 0.000 1.383 91 H HN 0.548 nan 8.280 nan 0.000 0.508 92 A N 1.641 124.658 122.820 0.328 0.000 1.865 92 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 92 A C 2.385 180.079 177.584 0.183 0.000 1.191 92 A CA 1.673 53.855 52.037 0.241 0.000 0.623 92 A CB -0.664 18.460 19.000 0.206 0.000 0.826 92 A HN 0.418 nan 8.150 nan 0.000 0.444 93 N N -0.939 117.855 118.700 0.157 0.000 2.094 93 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 93 N C 1.656 177.220 175.510 0.090 0.000 1.023 93 N CA 2.012 55.122 53.050 0.100 0.000 0.857 93 N CB -0.403 38.134 38.487 0.083 0.000 1.013 93 N HN 0.478 nan 8.380 nan 0.000 0.426 94 F N 1.353 121.294 119.950 -0.015 0.000 2.102 94 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 94 F C 2.259 178.038 175.800 -0.034 0.000 1.105 94 F CA 1.044 59.000 58.000 -0.073 0.000 1.239 94 F CB -0.298 38.613 39.000 -0.147 0.000 0.991 94 F HN -0.012 nan 8.300 nan 0.000 0.474 95 L N 0.046 121.409 121.223 0.234 0.000 2.056 95 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 95 L C 2.617 179.493 176.870 0.012 0.000 1.078 95 L CA 1.166 56.104 54.840 0.164 0.000 0.749 95 L CB -0.682 41.565 42.059 0.313 0.000 0.901 95 L HN -0.013 nan 8.230 nan 0.000 0.433 96 R N -0.558 119.957 120.500 0.026 0.000 2.127 96 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 96 R C 2.281 178.545 176.300 -0.060 0.000 1.134 96 R CA 1.580 57.679 56.100 -0.000 0.000 0.975 96 R CB -0.325 29.983 30.300 0.014 0.000 0.865 96 R HN 0.304 nan 8.270 nan 0.000 0.447 97 S N 0.298 115.912 115.700 -0.144 0.000 2.478 97 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 97 S C 0.006 174.457 174.600 -0.247 0.000 1.008 97 S CA 0.478 58.562 58.200 -0.194 0.000 0.928 97 S CB 0.194 63.252 63.200 -0.236 0.000 0.781 97 S HN 0.348 nan 8.310 nan 0.000 0.518 98 N N 0.905 119.415 118.700 -0.316 0.000 2.790 98 N HA 0.314 5.054 4.740 -0.000 0.000 0.256 98 N C -2.625 172.899 175.510 0.023 0.000 1.409 98 N CA -1.220 51.701 53.050 -0.215 0.000 0.799 98 N CB 1.349 39.508 38.487 -0.546 0.000 1.170 98 N HN -0.058 nan 8.380 nan 0.000 0.507 99 P HA -0.170 nan 4.420 nan 0.000 0.222 99 P C 0.938 178.298 177.300 0.100 0.000 1.142 99 P CA 1.172 64.308 63.100 0.060 0.000 0.788 99 P CB 0.246 31.965 31.700 0.031 0.000 0.767 100 S N -3.876 111.904 115.700 0.134 0.000 2.548 100 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 100 S C 0.446 175.085 174.600 0.065 0.000 0.976 100 S CA -0.321 57.925 58.200 0.077 0.000 0.908 100 S CB -0.797 62.413 63.200 0.017 0.000 0.781 100 S HN -0.017 nan 8.310 nan 0.000 0.519 101 Y N 2.099 122.459 120.300 0.099 0.000 2.299 101 Y HA 0.601 5.151 4.550 -0.000 0.000 0.326 101 Y C 0.405 176.443 175.900 0.229 0.000 1.164 101 Y CA -0.481 57.745 58.100 0.210 0.000 1.234 101 Y CB 0.912 39.576 38.460 0.341 0.000 1.219 101 Y HN 0.069 nan 8.280 nan 0.000 0.497 102 K N 2.057 122.665 120.400 0.347 0.000 2.345 102 K HA 0.616 4.936 4.320 -0.000 0.000 0.255 102 K C -1.646 175.055 176.600 0.168 0.000 0.934 102 K CA -0.778 55.635 56.287 0.209 0.000 0.801 102 K CB 1.713 34.273 32.500 0.100 0.000 1.137 102 K HN 0.512 nan 8.250 nan 0.000 0.424 103 V N 3.236 123.167 119.914 0.030 0.000 2.612 103 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 103 V C -0.896 175.097 176.094 -0.168 0.000 1.046 103 V CA -0.069 62.056 62.300 -0.292 0.000 0.946 103 V CB 1.911 33.482 31.823 -0.419 0.000 1.003 103 V HN 0.855 nan 8.190 nan 0.000 0.459 104 T N 5.856 120.293 114.554 -0.196 0.000 2.758 104 T HA 0.504 4.854 4.350 -0.000 0.000 0.285 104 T C -0.549 174.079 174.700 -0.119 0.000 0.981 104 T CA -0.225 61.811 62.100 -0.107 0.000 0.965 104 T CB 1.193 70.026 68.868 -0.059 0.000 0.927 104 T HN 0.531 nan 8.240 nan 0.000 0.448 105 V N 4.367 124.226 119.914 -0.091 0.000 2.394 105 V HA 0.363 4.483 4.120 -0.000 0.000 0.282 105 V C 0.215 176.278 176.094 -0.052 0.000 1.031 105 V CA -0.764 61.485 62.300 -0.084 0.000 0.881 105 V CB 1.247 33.025 31.823 -0.075 0.000 0.982 105 V HN 0.832 nan 8.190 nan 0.000 0.451 106 E N 3.204 123.394 120.200 -0.017 0.000 2.113 106 E HA 0.566 4.916 4.350 -0.000 0.000 0.273 106 E C 0.175 176.737 176.600 -0.064 0.000 0.924 106 E CA -0.339 56.077 56.400 0.027 0.000 0.764 106 E CB 2.048 31.841 29.700 0.156 0.000 1.104 106 E HN 0.848 nan 8.360 nan 0.000 0.406 107 G N 2.694 111.376 108.800 -0.196 0.000 2.389 107 G HA2 0.405 4.365 3.960 -0.000 0.000 0.328 107 G HA3 0.405 4.365 3.960 -0.000 0.000 0.328 107 G C -0.639 174.008 174.900 -0.423 0.000 1.133 107 G CA -0.268 44.701 45.100 -0.219 0.000 0.891 107 G HN 0.500 nan 8.290 nan 0.000 0.485 108 H N -0.471 118.590 119.070 -0.014 0.000 2.928 108 H HA 0.681 5.237 4.556 -0.000 0.000 0.371 108 H C -0.350 174.970 175.328 -0.013 0.000 1.186 108 H CA -0.383 55.674 56.048 0.014 0.000 1.134 108 H CB 2.361 32.142 29.762 0.032 0.000 1.824 108 H HN 0.773 nan 8.280 nan 0.000 0.554 109 A N 1.236 124.131 122.820 0.127 0.000 2.386 109 A HA 0.453 4.773 4.320 -0.000 0.000 0.308 109 A C -0.523 177.097 177.584 0.060 0.000 1.128 109 A CA -0.776 51.299 52.037 0.064 0.000 0.789 109 A CB 1.301 20.310 19.000 0.015 0.000 1.325 109 A HN 0.790 nan 8.150 nan 0.000 0.437 110 D N -0.893 119.505 120.400 -0.003 0.000 2.478 110 D HA 0.243 4.883 4.640 -0.000 0.000 0.269 110 D C 0.840 177.048 176.300 -0.154 0.000 1.232 110 D CA 0.173 54.112 54.000 -0.101 0.000 1.059 110 D CB 0.331 40.968 40.800 -0.272 0.000 1.104 110 D HN 0.661 nan 8.370 nan 0.000 0.566 111 E N -0.894 119.162 120.200 -0.241 0.000 2.427 111 E HA -0.096 4.253 4.350 -0.000 0.000 0.196 111 E C 0.055 176.592 176.600 -0.106 0.000 1.028 111 E CA 0.049 56.395 56.400 -0.090 0.000 0.864 111 E CB -0.061 29.669 29.700 0.051 0.000 0.813 111 E HN 0.262 nan 8.360 nan 0.000 0.514 112 R N 1.012 121.382 120.500 -0.216 0.000 2.347 112 R HA 0.435 4.775 4.340 -0.000 0.000 0.304 112 R C 0.350 176.628 176.300 -0.037 0.000 1.072 112 R CA 0.623 56.655 56.100 -0.114 0.000 0.980 112 R CB 1.281 31.498 30.300 -0.138 0.000 0.986 112 R HN 0.345 nan 8.270 nan 0.000 0.448 113 G N 1.062 109.858 108.800 -0.006 0.000 2.342 113 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 113 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 113 G C -0.879 174.046 174.900 0.040 0.000 1.243 113 G CA -0.468 44.650 45.100 0.029 0.000 1.083 113 G HN 0.700 nan 8.290 nan 0.000 0.500 114 T N -1.705 112.898 114.554 0.083 0.000 2.907 114 T HA 0.743 5.093 4.350 -0.000 0.000 0.292 114 T C -1.744 173.001 174.700 0.075 0.000 1.043 114 T CA -0.863 61.277 62.100 0.067 0.000 1.003 114 T CB 2.692 71.597 68.868 0.062 0.000 1.084 114 T HN 0.333 nan 8.240 nan 0.000 0.483 115 P HA -0.128 nan 4.420 nan 0.000 0.213 115 P C 1.576 178.883 177.300 0.011 0.000 1.170 115 P CA 1.148 64.266 63.100 0.029 0.000 0.902 115 P CB 0.151 31.865 31.700 0.024 0.000 0.789 116 E N -1.588 118.622 120.200 0.018 0.000 2.072 116 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 116 E C 2.127 178.713 176.600 -0.024 0.000 0.985 116 E CA 1.141 57.536 56.400 -0.009 0.000 0.801 116 E CB -0.943 28.760 29.700 0.005 0.000 0.750 116 E HN 0.376 nan 8.360 nan 0.000 0.452 117 Y N 2.246 122.524 120.300 -0.037 0.000 2.242 117 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 117 Y C 1.633 177.501 175.900 -0.053 0.000 1.137 117 Y CA 1.453 59.527 58.100 -0.043 0.000 1.181 117 Y CB -0.089 38.351 38.460 -0.034 0.000 0.989 117 Y HN -0.020 nan 8.280 nan 0.000 0.527 118 N N 0.357 119.020 118.700 -0.061 0.000 2.550 118 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 118 N C 1.603 176.996 175.510 -0.195 0.000 1.110 118 N CA 0.706 53.700 53.050 -0.093 0.000 0.912 118 N CB -0.246 38.253 38.487 0.020 0.000 0.968 118 N HN 0.368 nan 8.380 nan 0.000 0.448 119 I N 0.595 121.031 120.570 -0.225 0.000 2.208 119 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 119 I C 2.279 178.210 176.117 -0.309 0.000 1.097 119 I CA 1.241 62.401 61.300 -0.232 0.000 1.363 119 I CB -1.365 36.508 38.000 -0.211 0.000 1.051 119 I HN 0.209 nan 8.210 nan 0.000 0.413 120 S N 1.147 116.574 115.700 -0.454 0.000 2.383 120 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 120 S C 2.053 176.396 174.600 -0.427 0.000 1.030 120 S CA 1.000 58.913 58.200 -0.479 0.000 1.002 120 S CB -0.890 61.907 63.200 -0.671 0.000 0.829 120 S HN 0.468 nan 8.310 nan 0.000 0.467 121 L N 1.282 122.279 121.223 -0.376 0.000 2.109 121 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 121 L C 3.029 179.720 176.870 -0.300 0.000 1.086 121 L CA 0.975 55.630 54.840 -0.309 0.000 0.760 121 L CB -1.211 40.791 42.059 -0.096 0.000 0.910 121 L HN 0.512 nan 8.230 nan 0.000 0.437 122 G N -0.243 108.411 108.800 -0.243 0.000 2.418 122 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 122 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 122 G C 1.461 176.204 174.900 -0.261 0.000 1.158 122 G CA 0.477 45.440 45.100 -0.228 0.000 0.771 122 G HN 0.388 nan 8.290 nan 0.000 0.545 123 E N 0.046 120.082 120.200 -0.273 0.000 2.106 123 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 123 E C 2.768 179.213 176.600 -0.258 0.000 0.984 123 E CA 0.348 56.602 56.400 -0.244 0.000 0.806 123 E CB -0.047 29.513 29.700 -0.233 0.000 0.750 123 E HN 0.329 nan 8.360 nan 0.000 0.458 124 R N 0.568 120.854 120.500 -0.356 0.000 2.075 124 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 124 R C 2.409 178.517 176.300 -0.321 0.000 1.126 124 R CA 1.129 56.993 56.100 -0.394 0.000 0.963 124 R CB -0.061 29.784 30.300 -0.759 0.000 0.858 124 R HN 0.046 nan 8.270 nan 0.000 0.435 125 R N 0.118 120.364 120.500 -0.424 0.000 2.066 125 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 125 R C 2.355 178.528 176.300 -0.211 0.000 1.131 125 R CA 1.372 57.129 56.100 -0.572 0.000 0.955 125 R CB -0.399 29.268 30.300 -1.055 0.000 0.851 125 R HN 0.189 nan 8.270 nan 0.000 0.432 126 A N 1.456 124.174 122.820 -0.171 0.000 1.902 126 A HA -0.216 4.103 4.320 -0.000 0.000 0.217 126 A C 1.974 179.530 177.584 -0.047 0.000 1.181 126 A CA 1.577 53.564 52.037 -0.083 0.000 0.623 126 A CB -0.786 18.151 19.000 -0.106 0.000 0.818 126 A HN 0.414 nan 8.150 nan 0.000 0.443 127 N N 0.046 118.702 118.700 -0.074 0.000 2.244 127 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 127 N C 1.921 177.445 175.510 0.024 0.000 1.016 127 N CA 1.071 54.099 53.050 -0.036 0.000 0.866 127 N CB -0.170 38.279 38.487 -0.064 0.000 0.980 127 N HN 0.398 nan 8.380 nan 0.000 0.430 128 A N 0.779 123.628 122.820 0.049 0.000 1.908 128 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 128 A C 2.401 180.089 177.584 0.174 0.000 1.181 128 A CA 1.246 53.368 52.037 0.142 0.000 0.627 128 A CB -0.756 18.383 19.000 0.233 0.000 0.818 128 A HN 0.196 nan 8.150 nan 0.000 0.445 129 V N 0.105 120.104 119.914 0.142 0.000 2.358 129 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 129 V C 2.550 178.717 176.094 0.122 0.000 1.047 129 V CA 2.421 64.789 62.300 0.112 0.000 1.035 129 V CB -0.628 31.220 31.823 0.041 0.000 0.658 129 V HN 0.737 nan 8.190 nan 0.000 0.452 130 K N -0.631 119.814 120.400 0.075 0.000 2.057 130 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 130 K C 2.202 178.855 176.600 0.088 0.000 1.049 130 K CA 1.636 57.962 56.287 0.064 0.000 0.931 130 K CB -0.166 32.348 32.500 0.023 0.000 0.714 130 K HN 0.173 nan 8.250 nan 0.000 0.440 131 M N -0.056 119.600 119.600 0.093 0.000 2.080 131 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 131 M C 2.092 178.460 176.300 0.112 0.000 1.068 131 M CA 1.532 56.884 55.300 0.087 0.000 1.109 131 M CB -1.228 31.426 32.600 0.091 0.000 1.342 131 M HN 0.259 nan 8.290 nan 0.000 0.405 132 Y N 0.646 120.979 120.300 0.055 0.000 2.145 132 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 132 Y C 2.124 178.060 175.900 0.059 0.000 1.145 132 Y CA 1.698 59.835 58.100 0.061 0.000 1.148 132 Y CB -0.249 38.255 38.460 0.072 0.000 0.981 132 Y HN 0.117 nan 8.280 nan 0.000 0.507 133 L N -0.022 121.382 121.223 0.302 0.000 2.083 133 L HA -0.264 4.076 4.340 -0.000 0.000 0.209 133 L C 2.488 179.404 176.870 0.078 0.000 1.083 133 L CA 1.552 56.517 54.840 0.209 0.000 0.752 133 L CB -0.633 41.542 42.059 0.193 0.000 0.899 133 L HN 0.316 nan 8.230 nan 0.000 0.433 134 Q N -0.243 119.590 119.800 0.054 0.000 2.124 134 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 134 Q C 2.298 178.286 176.000 -0.020 0.000 0.977 134 Q CA 1.356 57.172 55.803 0.023 0.000 0.850 134 Q CB -0.389 28.364 28.738 0.024 0.000 0.901 134 Q HN 0.608 nan 8.270 nan 0.000 0.429 135 G N 0.704 109.461 108.800 -0.071 0.000 2.498 135 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 135 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 135 G C 1.244 176.060 174.900 -0.139 0.000 1.119 135 G CA 0.474 45.498 45.100 -0.125 0.000 0.766 135 G HN 0.030 nan 8.290 nan 0.000 0.552 136 K N 0.229 120.558 120.400 -0.119 0.000 2.493 136 K HA 0.242 4.562 4.320 -0.000 0.000 0.207 136 K C 1.399 177.996 176.600 -0.004 0.000 1.033 136 K CA 0.262 56.509 56.287 -0.067 0.000 1.161 136 K CB 0.309 32.798 32.500 -0.019 0.000 0.873 136 K HN 0.303 nan 8.250 nan 0.000 0.491 137 G N 0.576 109.373 108.800 -0.005 0.000 2.157 137 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 137 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 137 G C 0.147 175.065 174.900 0.030 0.000 0.979 137 G CA 0.107 45.214 45.100 0.011 0.000 0.650 137 G HN 0.144 nan 8.290 nan 0.000 0.529 138 V N 1.546 121.488 119.914 0.048 0.000 2.488 138 V HA 0.561 4.681 4.120 -0.000 0.000 0.277 138 V C 1.265 177.391 176.094 0.053 0.000 1.046 138 V CA 0.376 62.717 62.300 0.068 0.000 0.986 138 V CB 1.545 33.431 31.823 0.104 0.000 0.989 138 V HN 0.688 nan 8.190 nan 0.000 0.475 139 S N 4.522 120.251 115.700 0.050 0.000 2.533 139 S HA 0.264 4.734 4.470 -0.000 0.000 0.282 139 S C 1.489 176.114 174.600 0.042 0.000 1.304 139 S CA -0.023 58.201 58.200 0.039 0.000 1.063 139 S CB 1.151 64.373 63.200 0.036 0.000 0.881 139 S HN 1.029 nan 8.310 nan 0.000 0.493 140 A N 4.140 126.978 122.820 0.030 0.000 1.986 140 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 140 A C 1.661 179.260 177.584 0.024 0.000 1.171 140 A CA 1.875 53.927 52.037 0.025 0.000 0.640 140 A CB -0.591 18.417 19.000 0.014 0.000 0.811 140 A HN 0.932 nan 8.150 nan 0.000 0.451 141 D N -0.795 119.621 120.400 0.026 0.000 2.378 141 D HA -0.067 4.573 4.640 -0.000 0.000 0.227 141 D C 1.414 177.738 176.300 0.039 0.000 1.012 141 D CA 0.670 54.684 54.000 0.025 0.000 0.905 141 D CB -0.058 40.755 40.800 0.022 0.000 0.895 141 D HN 0.640 nan 8.370 nan 0.000 0.532 142 Q N -0.124 119.709 119.800 0.054 0.000 2.282 142 Q HA 0.233 4.573 4.340 -0.000 0.000 0.206 142 Q C 0.054 176.099 176.000 0.075 0.000 0.878 142 Q CA 0.164 56.017 55.803 0.084 0.000 0.944 142 Q CB 1.068 29.875 28.738 0.116 0.000 1.100 142 Q HN 0.223 nan 8.270 nan 0.000 0.509 143 I N 0.426 121.021 120.570 0.042 0.000 2.468 143 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 143 I C -0.619 175.494 176.117 -0.005 0.000 1.039 143 I CA -0.481 60.830 61.300 0.018 0.000 1.074 143 I CB 2.197 40.212 38.000 0.024 0.000 1.228 143 I HN -0.165 nan 8.210 nan 0.000 0.436 144 S N 6.117 121.803 115.700 -0.024 0.000 2.593 144 S HA 0.749 5.219 4.470 -0.000 0.000 0.297 144 S C -0.473 174.096 174.600 -0.053 0.000 1.112 144 S CA -0.595 57.583 58.200 -0.036 0.000 1.043 144 S CB 2.221 65.400 63.200 -0.035 0.000 1.054 144 S HN 0.559 nan 8.310 nan 0.000 0.516 145 I N -0.210 120.321 120.570 -0.065 0.000 2.509 145 I HA 0.820 4.990 4.170 -0.000 0.000 0.293 145 I C -1.385 174.663 176.117 -0.114 0.000 1.020 145 I CA -0.612 60.637 61.300 -0.085 0.000 1.088 145 I CB 1.685 39.631 38.000 -0.090 0.000 1.267 145 I HN 0.315 nan 8.210 nan 0.000 0.430 146 V N 5.491 125.326 119.914 -0.131 0.000 2.482 146 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 146 V C -0.108 175.813 176.094 -0.289 0.000 1.026 146 V CA -0.423 61.746 62.300 -0.218 0.000 0.856 146 V CB 1.385 33.083 31.823 -0.209 0.000 1.001 146 V HN 0.883 nan 8.190 nan 0.000 0.424 147 S N 3.598 119.089 115.700 -0.347 0.000 2.462 147 S HA 0.559 5.029 4.470 -0.000 0.000 0.294 147 S C -0.084 174.224 174.600 -0.487 0.000 1.144 147 S CA -0.286 57.707 58.200 -0.345 0.000 1.088 147 S CB 0.702 63.741 63.200 -0.268 0.000 1.009 147 S HN 0.581 nan 8.310 nan 0.000 0.484 148 Y N 3.837 123.954 120.300 -0.305 0.000 2.458 148 Y HA 0.277 4.827 4.550 -0.000 0.000 0.256 148 Y C 1.950 177.776 175.900 -0.123 0.000 1.159 148 Y CA 0.238 58.221 58.100 -0.196 0.000 1.261 148 Y CB -0.129 38.222 38.460 -0.182 0.000 1.119 148 Y HN 1.047 nan 8.280 nan 0.000 0.524 149 G N 2.079 110.840 108.800 -0.064 0.000 2.690 149 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.334 149 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.334 149 G C 1.099 176.035 174.900 0.059 0.000 1.250 149 G CA 1.214 46.291 45.100 -0.038 0.000 0.994 149 G HN 0.510 nan 8.290 nan 0.000 0.549 150 K N 0.561 120.998 120.400 0.061 0.000 2.440 150 K HA 0.427 4.747 4.320 -0.000 0.000 0.206 150 K C 1.076 177.740 176.600 0.106 0.000 1.025 150 K CA 0.453 56.792 56.287 0.086 0.000 1.135 150 K CB 0.777 33.306 32.500 0.050 0.000 0.856 150 K HN 0.357 nan 8.250 nan 0.000 0.502 151 E N 1.714 121.994 120.200 0.134 0.000 2.371 151 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 151 E C -0.091 176.586 176.600 0.129 0.000 1.012 151 E CA 0.674 57.151 56.400 0.128 0.000 0.860 151 E CB 0.274 30.062 29.700 0.146 0.000 0.811 151 E HN 0.307 nan 8.360 nan 0.000 0.502 152 K N 1.466 121.963 120.400 0.161 0.000 3.029 152 K HA 0.217 4.537 4.320 -0.000 0.000 0.169 152 K C -2.599 174.012 176.600 0.018 0.000 1.090 152 K CA -1.345 54.985 56.287 0.072 0.000 0.883 152 K CB 1.738 34.240 32.500 0.003 0.000 1.080 152 K HN -0.057 nan 8.250 nan 0.000 0.613 153 P HA -0.067 nan 4.420 nan 0.000 0.265 153 P C 0.291 177.559 177.300 -0.054 0.000 1.187 153 P CA 0.209 63.308 63.100 -0.002 0.000 0.766 153 P CB 1.366 33.089 31.700 0.039 0.000 0.820 154 A N 3.470 126.249 122.820 -0.069 0.000 1.935 154 A HA 0.122 4.442 4.320 -0.000 0.000 0.214 154 A C 0.869 178.438 177.584 -0.024 0.000 1.178 154 A CA 1.095 53.094 52.037 -0.064 0.000 0.640 154 A CB -0.054 18.919 19.000 -0.045 0.000 0.825 154 A HN 0.435 nan 8.150 nan 0.000 0.447 155 V N 1.044 120.956 119.914 -0.003 0.000 2.577 155 V HA 0.339 4.459 4.120 -0.000 0.000 0.303 155 V C -0.578 175.511 176.094 -0.009 0.000 1.042 155 V CA -0.599 61.697 62.300 -0.007 0.000 0.872 155 V CB 1.703 33.524 31.823 -0.004 0.000 0.998 155 V HN 0.387 nan 8.190 nan 0.000 0.423 156 L N 4.421 125.623 121.223 -0.035 0.000 2.371 156 L HA 0.866 5.206 4.340 -0.000 0.000 0.272 156 L C 0.853 177.631 176.870 -0.154 0.000 1.124 156 L CA 0.427 55.226 54.840 -0.068 0.000 0.816 156 L CB 1.069 43.093 42.059 -0.059 0.000 1.129 156 L HN 0.920 nan 8.230 nan 0.000 0.448 157 G N 0.930 109.549 108.800 -0.303 0.000 2.368 157 G HA2 0.101 4.061 3.960 -0.000 0.000 0.302 157 G HA3 0.101 4.061 3.960 -0.000 0.000 0.302 157 G C -1.005 173.532 174.900 -0.605 0.000 1.329 157 G CA -0.814 43.978 45.100 -0.513 0.000 0.935 157 G HN 0.608 nan 8.290 nan 0.000 0.590 158 H N 0.751 119.752 119.070 -0.115 0.000 2.651 158 H HA 0.326 4.883 4.556 0.000 0.000 0.241 158 H C -0.377 174.704 175.328 -0.413 0.000 1.225 158 H CA 0.308 56.283 56.048 -0.122 0.000 0.942 158 H CB 0.683 30.468 29.762 0.038 0.000 1.996 158 H HN 0.764 nan 8.280 nan 0.000 0.600 159 D N -1.005 118.986 120.400 -0.681 0.000 2.652 159 D HA 0.020 4.660 4.640 -0.000 0.000 0.285 159 D C 0.935 176.763 176.300 -0.787 0.000 1.173 159 D CA -0.649 52.988 54.000 -0.606 0.000 0.981 159 D CB 1.256 41.905 40.800 -0.251 0.000 1.440 159 D HN -0.068 nan 8.370 nan 0.000 0.485 160 E N 0.186 120.169 120.200 -0.362 0.000 2.204 160 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 160 E C 1.816 178.356 176.600 -0.099 0.000 0.989 160 E CA 1.716 58.030 56.400 -0.143 0.000 0.824 160 E CB -0.541 29.153 29.700 -0.010 0.000 0.756 160 E HN 0.495 nan 8.360 nan 0.000 0.477 161 A N 0.876 123.615 122.820 -0.136 0.000 1.883 161 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 161 A C 2.457 179.986 177.584 -0.091 0.000 1.186 161 A CA 2.247 54.224 52.037 -0.100 0.000 0.624 161 A CB -1.110 17.830 19.000 -0.100 0.000 0.822 161 A HN 0.404 nan 8.150 nan 0.000 0.444 162 A N -1.325 121.406 122.820 -0.149 0.000 1.873 162 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 162 A C 2.140 179.785 177.584 0.101 0.000 1.186 162 A CA 1.365 53.359 52.037 -0.070 0.000 0.616 162 A CB -0.932 17.985 19.000 -0.139 0.000 0.823 162 A HN 0.669 nan 8.150 nan 0.000 0.442 163 Y N 1.112 121.424 120.300 0.020 0.000 2.165 163 Y HA -0.249 4.300 4.550 -0.000 0.000 0.286 163 Y C 3.128 179.067 175.900 0.065 0.000 1.155 163 Y CA 1.039 59.170 58.100 0.050 0.000 1.164 163 Y CB -0.252 38.244 38.460 0.059 0.000 0.978 163 Y HN 0.531 nan 8.280 nan 0.000 0.513 164 S N -0.106 115.706 115.700 0.187 0.000 2.442 164 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 164 S C 1.529 176.174 174.600 0.074 0.000 1.007 164 S CA 0.766 59.035 58.200 0.115 0.000 0.965 164 S CB -0.139 63.077 63.200 0.026 0.000 0.773 164 S HN 0.269 nan 8.310 nan 0.000 0.504 165 K N 1.214 121.652 120.400 0.064 0.000 2.400 165 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 165 K C 0.895 177.637 176.600 0.236 0.000 1.033 165 K CA 0.225 56.569 56.287 0.095 0.000 1.021 165 K CB -0.232 32.282 32.500 0.023 0.000 0.808 165 K HN 0.410 nan 8.250 nan 0.000 0.505 166 N N 0.861 119.681 118.700 0.199 0.000 2.402 166 N HA -0.012 4.728 4.740 -0.000 0.000 0.174 166 N C 0.199 175.819 175.510 0.184 0.000 1.027 166 N CA 0.275 53.416 53.050 0.152 0.000 0.891 166 N CB 0.220 38.789 38.487 0.137 0.000 1.016 166 N HN 0.071 nan 8.380 nan 0.000 0.439 167 R N 2.270 122.915 120.500 0.241 0.000 2.387 167 R HA 0.156 4.496 4.340 -0.000 0.000 0.321 167 R C 0.301 176.818 176.300 0.362 0.000 1.174 167 R CA 0.138 56.394 56.100 0.260 0.000 1.002 167 R CB 0.027 30.485 30.300 0.263 0.000 1.028 167 R HN 0.285 nan 8.270 nan 0.000 0.482 168 R N 0.207 120.874 120.500 0.278 0.000 2.716 168 R HA 0.699 5.039 4.340 -0.000 0.000 0.271 168 R C -1.968 174.462 176.300 0.217 0.000 1.028 168 R CA -1.011 55.199 56.100 0.182 0.000 0.883 168 R CB 1.474 31.695 30.300 -0.131 0.000 1.250 168 R HN 0.344 nan 8.270 nan 0.000 0.465 169 A N 1.431 124.347 122.820 0.159 0.000 2.371 169 A HA 0.658 4.978 4.320 -0.000 0.000 0.311 169 A C -1.065 176.490 177.584 -0.049 0.000 1.068 169 A CA -0.766 51.329 52.037 0.096 0.000 0.744 169 A CB 2.067 21.142 19.000 0.126 0.000 1.239 169 A HN 0.375 nan 8.150 nan 0.000 0.435 170 V N 3.069 122.976 119.914 -0.012 0.000 2.495 170 V HA 0.376 4.496 4.120 -0.000 0.000 0.298 170 V C -0.263 175.770 176.094 -0.102 0.000 1.031 170 V CA -0.414 61.842 62.300 -0.073 0.000 0.871 170 V CB 1.633 33.446 31.823 -0.018 0.000 0.988 170 V HN 0.775 nan 8.190 nan 0.000 0.432 171 L N 5.948 127.070 121.223 -0.168 0.000 2.270 171 L HA 0.532 4.872 4.340 -0.000 0.000 0.286 171 L C -0.352 176.399 176.870 -0.199 0.000 1.059 171 L CA -0.417 54.272 54.840 -0.253 0.000 0.839 171 L CB 1.257 43.033 42.059 -0.471 0.000 1.221 171 L HN 0.624 nan 8.230 nan 0.000 0.431 172 V N 0.448 120.226 119.914 -0.226 0.000 2.715 172 V HA 0.493 4.613 4.120 -0.000 0.000 0.310 172 V C -1.022 174.902 176.094 -0.284 0.000 1.054 172 V CA -0.859 61.363 62.300 -0.130 0.000 0.928 172 V CB 1.695 33.506 31.823 -0.020 0.000 1.007 172 V HN 0.383 nan 8.190 nan 0.000 0.437 173 Y N 4.280 124.618 120.300 0.064 0.000 2.417 173 Y HA 0.744 5.294 4.550 0.000 0.000 0.336 173 Y C 0.117 176.063 175.900 0.078 0.000 0.961 173 Y CA -0.464 57.695 58.100 0.099 0.000 1.215 173 Y CB 1.093 39.634 38.460 0.134 0.000 1.120 173 Y HN 0.572 nan 8.280 nan 0.000 0.499 174 L N 0.000 121.302 121.223 0.132 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.895 54.840 0.092 0.000 0.813 174 L CB 0.000 42.091 42.059 0.053 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502