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 1ws7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MATVHKVGDS TGWTTLVPYD YAKWASSNKF HVGDSLLFNY NNKFHNVLQV DATA SEQUENCE DQEQFKScNS SSPAASYTSG ADSIPLKRPG TFYFLCGIPG HcQLGQKVEI DATA SEQUENCE KVDPG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 A N 2.545 125.371 122.820 0.010 0.000 2.325 2 A HA 0.838 5.158 4.320 -0.000 0.000 0.260 2 A C 0.060 177.644 177.584 0.001 0.000 1.133 2 A CA 0.086 52.142 52.037 0.030 0.000 0.801 2 A CB 0.123 19.147 19.000 0.041 0.000 1.092 2 A HN 0.891 nan 8.150 nan 0.000 0.504 3 T N -0.241 114.311 114.554 -0.003 0.000 2.886 3 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 3 T C -0.876 173.727 174.700 -0.162 0.000 1.012 3 T CA -0.349 61.665 62.100 -0.143 0.000 0.982 3 T CB 1.464 70.144 68.868 -0.313 0.000 1.018 3 T HN 0.447 nan 8.240 nan 0.000 0.451 4 V N 3.830 123.642 119.914 -0.170 0.000 2.383 4 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 4 V C -0.549 175.467 176.094 -0.130 0.000 1.036 4 V CA -0.706 61.555 62.300 -0.065 0.000 0.889 4 V CB 0.344 32.147 31.823 -0.034 0.000 0.985 4 V HN 0.842 nan 8.190 nan 0.000 0.459 5 H N 3.531 122.660 119.070 0.097 0.000 2.597 5 H HA 0.372 4.928 4.556 -0.000 0.000 0.303 5 H C 0.026 175.480 175.328 0.211 0.000 1.057 5 H CA -0.483 55.696 56.048 0.219 0.000 1.261 5 H CB 0.607 30.605 29.762 0.394 0.000 1.397 5 H HN 0.458 nan 8.280 nan 0.000 0.461 6 K N 3.240 123.796 120.400 0.260 0.000 2.292 6 K HA 0.138 4.458 4.320 -0.000 0.000 0.290 6 K C -0.337 176.154 176.600 -0.183 0.000 1.083 6 K CA -0.437 55.862 56.287 0.020 0.000 0.918 6 K CB 0.924 33.433 32.500 0.016 0.000 1.089 6 K HN 0.340 nan 8.250 nan 0.000 0.473 7 V N 2.799 122.273 119.914 -0.733 0.000 2.475 7 V HA -0.030 4.090 4.120 -0.000 0.000 0.292 7 V C 1.482 176.952 176.094 -1.040 0.000 1.003 7 V CA 1.300 62.672 62.300 -1.547 0.000 1.120 7 V CB 0.041 30.914 31.823 -1.585 0.000 0.937 7 V HN 1.165 nan 8.190 nan 0.000 0.476 8 G N 3.143 111.050 108.800 -1.488 0.000 2.159 8 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 8 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 8 G C 0.163 174.867 174.900 -0.327 0.000 0.977 8 G CA 0.170 44.815 45.100 -0.759 0.000 0.652 8 G HN 0.869 nan 8.290 nan 0.000 0.531 9 D N -0.555 119.767 120.400 -0.131 0.000 3.321 9 D HA -0.313 4.327 4.640 -0.000 0.000 0.178 9 D C 2.027 178.318 176.300 -0.015 0.000 1.208 9 D CA 2.804 56.855 54.000 0.084 0.000 1.074 9 D CB -1.447 39.491 40.800 0.231 0.000 0.560 9 D HN 1.292 nan 8.370 nan 0.000 0.618 10 S N -0.793 114.920 115.700 0.022 0.000 2.440 10 S HA -0.161 4.309 4.470 -0.000 0.000 0.238 10 S C 1.712 176.287 174.600 -0.042 0.000 1.010 10 S CA 2.402 60.600 58.200 -0.003 0.000 0.972 10 S CB -0.490 62.722 63.200 0.019 0.000 0.774 10 S HN 0.511 nan 8.310 nan 0.000 0.501 11 T N 1.327 115.824 114.554 -0.095 0.000 2.942 11 T HA 0.405 4.755 4.350 -0.000 0.000 0.265 11 T C 1.333 175.918 174.700 -0.190 0.000 1.062 11 T CA 0.801 62.795 62.100 -0.178 0.000 1.139 11 T CB -1.070 67.582 68.868 -0.360 0.000 0.883 11 T HN 1.023 nan 8.240 nan 0.000 0.468 12 G N 0.738 109.420 108.800 -0.197 0.000 2.645 12 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.239 12 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.239 12 G C -0.586 174.342 174.900 0.047 0.000 1.331 12 G CA -0.205 44.850 45.100 -0.074 0.000 0.890 12 G HN 0.503 nan 8.290 nan 0.000 0.572 13 W N 1.889 123.144 121.300 -0.076 0.000 2.311 13 W HA 0.571 5.231 4.660 -0.000 0.000 0.317 13 W C -0.005 176.420 176.519 -0.156 0.000 1.065 13 W CA 0.238 57.524 57.345 -0.099 0.000 1.364 13 W CB 0.970 30.445 29.460 0.026 0.000 1.233 13 W HN 0.901 nan 8.180 nan 0.000 0.409 14 T N 2.540 116.888 114.554 -0.344 0.000 2.769 14 T HA 0.319 4.669 4.350 -0.000 0.000 0.306 14 T C 0.210 174.664 174.700 -0.410 0.000 1.400 14 T CA -0.270 61.564 62.100 -0.442 0.000 1.007 14 T CB 1.759 70.541 68.868 -0.143 0.000 1.392 14 T HN 0.184 nan 8.240 nan 0.000 0.500 15 T N 2.568 116.951 114.554 -0.285 0.000 3.043 15 T HA 0.203 4.552 4.350 -0.000 0.000 0.272 15 T C 1.847 176.487 174.700 -0.101 0.000 0.990 15 T CA -0.400 61.585 62.100 -0.192 0.000 0.897 15 T CB 0.204 68.915 68.868 -0.260 0.000 1.111 15 T HN 0.363 nan 8.240 nan 0.000 0.529 16 L N 2.660 123.837 121.223 -0.075 0.000 2.034 16 L HA -0.043 4.297 4.340 -0.000 0.000 0.217 16 L C 1.028 177.876 176.870 -0.037 0.000 1.077 16 L CA 2.027 56.834 54.840 -0.056 0.000 0.769 16 L CB -0.672 41.354 42.059 -0.056 0.000 0.890 16 L HN 0.332 nan 8.230 nan 0.000 0.435 17 V N -5.261 114.640 119.914 -0.022 0.000 3.130 17 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 17 V C -2.595 173.511 176.094 0.019 0.000 1.158 17 V CA -2.071 60.228 62.300 -0.001 0.000 1.029 17 V CB 0.786 32.616 31.823 0.011 0.000 1.057 17 V HN -0.021 nan 8.190 nan 0.000 0.436 18 P HA 0.355 nan 4.420 nan 0.000 0.268 18 P C -1.682 175.646 177.300 0.047 0.000 1.204 18 P CA 0.475 63.590 63.100 0.024 0.000 0.768 18 P CB -0.058 31.642 31.700 0.000 0.000 0.842 19 Y N 1.407 121.635 120.300 -0.120 0.000 2.362 19 Y HA 0.214 4.764 4.550 -0.000 0.000 0.326 19 Y C -0.718 175.017 175.900 -0.276 0.000 1.083 19 Y CA -0.892 57.053 58.100 -0.258 0.000 1.073 19 Y CB 1.534 39.713 38.460 -0.469 0.000 1.211 19 Y HN 0.255 nan 8.280 nan 0.000 0.433 20 D N 5.309 125.349 120.400 -0.600 0.000 2.470 20 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 20 D C 0.280 176.472 176.300 -0.180 0.000 1.196 20 D CA 0.478 54.314 54.000 -0.273 0.000 0.979 20 D CB 0.152 40.829 40.800 -0.205 0.000 1.059 20 D HN 0.733 nan 8.370 nan 0.000 0.515 21 Y N 1.590 122.065 120.300 0.292 0.000 2.421 21 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 21 Y C 2.374 178.549 175.900 0.459 0.000 1.136 21 Y CA 0.871 59.274 58.100 0.505 0.000 1.255 21 Y CB 0.111 38.887 38.460 0.527 0.000 0.991 21 Y HN 0.510 nan 8.280 nan 0.000 0.552 22 A N 0.269 123.343 122.820 0.425 0.000 1.898 22 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 22 A C 2.129 179.854 177.584 0.234 0.000 1.181 22 A CA 1.438 53.674 52.037 0.331 0.000 0.620 22 A CB -0.328 18.825 19.000 0.255 0.000 0.819 22 A HN 0.343 nan 8.150 nan 0.000 0.442 23 K N -1.893 118.599 120.400 0.154 0.000 2.155 23 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 23 K C 1.752 178.411 176.600 0.099 0.000 1.052 23 K CA 1.256 57.586 56.287 0.071 0.000 0.948 23 K CB -0.219 32.271 32.500 -0.016 0.000 0.728 23 K HN 0.722 nan 8.250 nan 0.000 0.448 24 W N 1.773 123.113 121.300 0.066 0.000 2.355 24 W HA -0.217 4.443 4.660 -0.000 0.000 0.309 24 W C 2.111 178.738 176.519 0.181 0.000 1.206 24 W CA 2.093 59.529 57.345 0.150 0.000 1.284 24 W CB -0.385 29.276 29.460 0.335 0.000 1.145 24 W HN 0.042 nan 8.180 nan 0.000 0.502 25 A N 0.408 123.383 122.820 0.259 0.000 1.883 25 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 25 A C 2.127 179.676 177.584 -0.058 0.000 1.186 25 A CA 3.016 55.122 52.037 0.115 0.000 0.624 25 A CB -1.638 17.579 19.000 0.362 0.000 0.822 25 A HN 0.451 nan 8.150 nan 0.000 0.444 26 S N 0.252 115.944 115.700 -0.012 0.000 2.474 26 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 26 S C 1.803 176.309 174.600 -0.156 0.000 0.997 26 S CA 1.500 59.667 58.200 -0.056 0.000 0.949 26 S CB -0.731 62.466 63.200 -0.006 0.000 0.766 26 S HN 0.954 nan 8.310 nan 0.000 0.517 27 S N 0.878 116.437 115.700 -0.235 0.000 2.562 27 S HA 0.190 4.660 4.470 -0.000 0.000 0.221 27 S C 0.513 174.881 174.600 -0.385 0.000 0.975 27 S CA -0.549 57.495 58.200 -0.260 0.000 0.918 27 S CB -0.438 62.627 63.200 -0.225 0.000 0.772 27 S HN 0.505 nan 8.310 nan 0.000 0.531 28 N N 1.170 119.531 118.700 -0.565 0.000 2.432 28 N HA 0.375 5.115 4.740 -0.000 0.000 0.292 28 N C -1.356 173.688 175.510 -0.777 0.000 1.193 28 N CA -0.515 52.072 53.050 -0.772 0.000 0.878 28 N CB 1.678 39.371 38.487 -1.323 0.000 1.252 28 N HN 0.185 nan 8.380 nan 0.000 0.520 29 K N 1.770 121.688 120.400 -0.803 0.000 2.535 29 K HA 0.328 4.648 4.320 -0.000 0.000 0.253 29 K C -1.494 174.578 176.600 -0.880 0.000 0.953 29 K CA -0.393 55.492 56.287 -0.669 0.000 0.863 29 K CB 0.462 32.713 32.500 -0.415 0.000 1.111 29 K HN 0.317 nan 8.250 nan 0.000 0.431 30 F N 3.154 122.809 119.950 -0.492 0.000 2.411 30 F HA 0.328 4.855 4.527 -0.000 0.000 0.350 30 F C 0.403 175.967 175.800 -0.393 0.000 1.114 30 F CA -0.408 57.309 58.000 -0.472 0.000 1.135 30 F CB 0.925 39.670 39.000 -0.425 0.000 1.120 30 F HN 0.504 nan 8.300 nan 0.000 0.495 31 H N 0.356 119.500 119.070 0.123 0.000 2.679 31 H HA 0.471 5.027 4.556 -0.000 0.000 0.367 31 H C -0.754 174.615 175.328 0.069 0.000 1.162 31 H CA -1.345 54.751 56.048 0.078 0.000 1.181 31 H CB 1.767 31.562 29.762 0.055 0.000 1.693 31 H HN 0.314 nan 8.280 nan 0.000 0.538 32 V N 1.942 121.972 119.914 0.192 0.000 2.694 32 V HA 0.079 4.199 4.120 -0.000 0.000 0.306 32 V C 1.318 177.474 176.094 0.103 0.000 1.054 32 V CA 2.111 64.478 62.300 0.112 0.000 1.161 32 V CB 0.441 32.320 31.823 0.093 0.000 0.916 32 V HN 1.202 nan 8.190 nan 0.000 0.490 33 G N 3.672 112.517 108.800 0.076 0.000 2.254 33 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.225 33 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.225 33 G C 0.044 174.990 174.900 0.078 0.000 1.003 33 G CA 0.084 45.224 45.100 0.067 0.000 0.622 33 G HN 0.659 nan 8.290 nan 0.000 0.507 34 D N 0.837 121.307 120.400 0.117 0.000 2.393 34 D HA 0.619 5.259 4.640 -0.000 0.000 0.246 34 D C 0.940 177.309 176.300 0.115 0.000 1.275 34 D CA 0.988 55.088 54.000 0.166 0.000 0.979 34 D CB 1.227 42.228 40.800 0.334 0.000 1.101 34 D HN 0.832 nan 8.370 nan 0.000 0.505 35 S N -1.230 114.568 115.700 0.163 0.000 2.638 35 S HA 0.708 5.178 4.470 -0.000 0.000 0.274 35 S C -1.102 173.575 174.600 0.128 0.000 1.157 35 S CA -0.995 57.250 58.200 0.076 0.000 0.826 35 S CB 0.925 64.143 63.200 0.030 0.000 1.139 35 S HN 0.285 nan 8.310 nan 0.000 0.474 36 L N 1.232 122.447 121.223 -0.013 0.000 2.346 36 L HA 0.691 5.031 4.340 -0.000 0.000 0.274 36 L C -1.320 175.479 176.870 -0.118 0.000 1.007 36 L CA -0.986 53.807 54.840 -0.079 0.000 0.818 36 L CB 1.717 43.620 42.059 -0.260 0.000 1.284 36 L HN 0.663 nan 8.230 nan 0.000 0.424 37 L N 2.848 123.960 121.223 -0.185 0.000 2.342 37 L HA 0.533 4.873 4.340 -0.000 0.000 0.276 37 L C -1.358 175.348 176.870 -0.275 0.000 0.997 37 L CA 0.128 54.888 54.840 -0.135 0.000 0.838 37 L CB 0.943 42.957 42.059 -0.076 0.000 1.224 37 L HN 0.215 nan 8.230 nan 0.000 0.416 38 F N 3.889 123.698 119.950 -0.234 0.000 2.361 38 F HA 0.448 4.975 4.527 -0.000 0.000 0.364 38 F C 0.405 176.221 175.800 0.026 0.000 1.120 38 F CA -0.267 57.610 58.000 -0.204 0.000 1.102 38 F CB 0.769 39.533 39.000 -0.394 0.000 1.183 38 F HN 0.504 nan 8.300 nan 0.000 0.476 39 N N 4.275 123.083 118.700 0.180 0.000 2.425 39 N HA 0.557 5.297 4.740 -0.000 0.000 0.268 39 N C -1.343 174.352 175.510 0.307 0.000 0.991 39 N CA -0.584 52.530 53.050 0.107 0.000 0.931 39 N CB 1.240 39.741 38.487 0.023 0.000 1.130 39 N HN 0.559 nan 8.380 nan 0.000 0.493 40 Y N -0.785 119.623 120.300 0.180 0.000 2.741 40 Y HA 0.380 4.930 4.550 -0.000 0.000 0.339 40 Y C -1.466 174.571 175.900 0.229 0.000 1.226 40 Y CA -1.502 56.749 58.100 0.252 0.000 1.072 40 Y CB 0.654 39.377 38.460 0.437 0.000 1.331 40 Y HN 0.231 nan 8.280 nan 0.000 0.453 41 N N 1.934 120.893 118.700 0.431 0.000 2.402 41 N HA 0.056 4.796 4.740 -0.000 0.000 0.252 41 N C 0.048 175.838 175.510 0.468 0.000 1.118 41 N CA 0.247 53.473 53.050 0.294 0.000 0.945 41 N CB 0.171 38.798 38.487 0.233 0.000 1.147 41 N HN 0.930 nan 8.380 nan 0.000 0.495 42 N N 2.388 121.253 118.700 0.276 0.000 2.626 42 N HA -0.063 4.677 4.740 -0.000 0.000 0.193 42 N C 0.321 175.994 175.510 0.271 0.000 1.213 42 N CA 0.116 53.398 53.050 0.387 0.000 0.914 42 N CB 0.272 38.875 38.487 0.194 0.000 0.994 42 N HN 0.224 nan 8.380 nan 0.000 0.447 43 K N -0.414 120.133 120.400 0.245 0.000 2.379 43 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 43 K C 0.234 176.831 176.600 -0.005 0.000 1.031 43 K CA 0.267 56.626 56.287 0.119 0.000 1.037 43 K CB 0.069 32.647 32.500 0.130 0.000 0.824 43 K HN 0.271 nan 8.250 nan 0.000 0.516 44 F N -0.565 119.355 119.950 -0.050 0.000 2.592 44 F HA 0.148 4.675 4.527 -0.000 0.000 0.280 44 F C 1.072 176.613 175.800 -0.431 0.000 1.083 44 F CA 0.128 57.951 58.000 -0.293 0.000 1.365 44 F CB 0.503 39.181 39.000 -0.537 0.000 1.100 44 F HN -0.063 nan 8.300 nan 0.000 0.633 45 H N -0.454 118.829 119.070 0.356 0.000 2.906 45 H HA 0.472 5.028 4.556 -0.000 0.000 0.337 45 H C -0.865 174.490 175.328 0.044 0.000 1.257 45 H CA -0.854 55.276 56.048 0.137 0.000 1.192 45 H CB 1.255 31.030 29.762 0.022 0.000 1.912 45 H HN 0.056 nan 8.280 nan 0.000 0.573 46 N N -1.102 117.639 118.700 0.069 0.000 3.039 46 N HA 0.465 5.205 4.740 -0.000 0.000 0.257 46 N C -1.823 173.672 175.510 -0.024 0.000 1.497 46 N CA -0.744 52.310 53.050 0.006 0.000 0.861 46 N CB 2.224 40.763 38.487 0.086 0.000 1.479 46 N HN 0.152 nan 8.380 nan 0.000 0.547 47 V N 1.139 121.017 119.914 -0.059 0.000 2.443 47 V HA 0.443 4.563 4.120 -0.000 0.000 0.293 47 V C -0.606 175.529 176.094 0.068 0.000 1.021 47 V CA -0.572 61.610 62.300 -0.196 0.000 0.848 47 V CB 1.181 32.533 31.823 -0.786 0.000 0.998 47 V HN 0.489 nan 8.190 nan 0.000 0.424 48 L N 4.312 125.616 121.223 0.134 0.000 2.341 48 L HA 0.604 4.944 4.340 -0.000 0.000 0.278 48 L C -0.187 176.801 176.870 0.198 0.000 1.005 48 L CA -0.476 54.462 54.840 0.163 0.000 0.818 48 L CB 2.075 44.197 42.059 0.106 0.000 1.259 48 L HN 0.639 nan 8.230 nan 0.000 0.418 49 Q N 3.260 123.155 119.800 0.159 0.000 2.274 49 Q HA 0.588 4.928 4.340 -0.000 0.000 0.256 49 Q C -0.913 175.056 176.000 -0.052 0.000 0.927 49 Q CA -0.540 55.219 55.803 -0.073 0.000 0.939 49 Q CB 1.755 30.481 28.738 -0.020 0.000 1.201 49 Q HN 0.581 nan 8.270 nan 0.000 0.426 50 V N 0.365 120.236 119.914 -0.071 0.000 3.156 50 V HA 0.633 4.753 4.120 -0.000 0.000 0.311 50 V C -0.923 175.145 176.094 -0.043 0.000 1.208 50 V CA -0.953 61.336 62.300 -0.020 0.000 1.063 50 V CB 1.799 33.648 31.823 0.043 0.000 1.098 50 V HN 0.936 nan 8.190 nan 0.000 0.452 51 D N -0.721 119.625 120.400 -0.089 0.000 2.478 51 D HA 0.279 4.918 4.640 -0.000 0.000 0.263 51 D C 0.984 176.996 176.300 -0.479 0.000 1.153 51 D CA -0.100 53.795 54.000 -0.175 0.000 1.038 51 D CB 1.130 41.857 40.800 -0.121 0.000 1.120 51 D HN 0.763 nan 8.370 nan 0.000 0.564 52 Q N -0.520 118.853 119.800 -0.712 0.000 2.045 52 Q HA -0.307 4.033 4.340 -0.000 0.000 0.206 52 Q C 1.818 177.613 176.000 -0.341 0.000 0.991 52 Q CA 2.136 57.394 55.803 -0.909 0.000 0.851 52 Q CB -0.084 28.383 28.738 -0.451 0.000 0.911 52 Q HN 0.700 nan 8.270 nan 0.000 0.418 53 E N -0.309 119.777 120.200 -0.191 0.000 2.085 53 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 53 E C 2.034 178.593 176.600 -0.068 0.000 0.994 53 E CA 1.650 57.993 56.400 -0.094 0.000 0.801 53 E CB -0.017 29.641 29.700 -0.069 0.000 0.743 53 E HN 0.513 nan 8.360 nan 0.000 0.453 54 Q N -0.548 119.209 119.800 -0.072 0.000 2.119 54 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 54 Q C 2.027 178.027 176.000 -0.000 0.000 0.972 54 Q CA 1.390 57.174 55.803 -0.033 0.000 0.847 54 Q CB -0.252 28.471 28.738 -0.024 0.000 0.903 54 Q HN 0.330 nan 8.270 nan 0.000 0.433 55 F N 2.003 121.845 119.950 -0.179 0.000 2.069 55 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 55 F C 1.846 177.614 175.800 -0.053 0.000 1.113 55 F CA 1.604 59.536 58.000 -0.115 0.000 1.214 55 F CB 0.029 38.872 39.000 -0.261 0.000 0.978 55 F HN -0.157 nan 8.300 nan 0.000 0.474 56 K N -0.253 120.139 120.400 -0.013 0.000 2.097 56 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 56 K C 2.001 178.539 176.600 -0.104 0.000 1.049 56 K CA 1.649 57.896 56.287 -0.068 0.000 0.933 56 K CB -0.434 32.075 32.500 0.016 0.000 0.717 56 K HN 0.409 nan 8.250 nan 0.000 0.442 57 S N -0.438 115.216 115.700 -0.078 0.000 2.556 57 S HA 0.043 4.513 4.470 -0.000 0.000 0.216 57 S C 0.790 175.349 174.600 -0.069 0.000 0.970 57 S CA -0.182 57.981 58.200 -0.062 0.000 0.912 57 S CB -0.316 62.860 63.200 -0.040 0.000 0.790 57 S HN 0.338 nan 8.310 nan 0.000 0.504 58 c N 2.313 120.852 118.600 -0.102 0.000 4.365 58 c HA -0.142 4.428 4.570 -0.000 0.000 0.299 58 c C 0.380 174.450 174.090 -0.034 0.000 1.409 58 c CA 0.351 56.632 56.329 -0.080 0.000 2.007 58 c CB -3.051 39.416 42.510 -0.073 0.000 1.264 58 c HN 0.838 nan 8.230 nan 0.000 0.777 59 N N 0.676 119.360 118.700 -0.026 0.000 2.401 59 N HA 0.332 5.072 4.740 -0.000 0.000 0.255 59 N C 0.722 176.232 175.510 -0.000 0.000 1.110 59 N CA 0.642 53.684 53.050 -0.015 0.000 0.949 59 N CB 1.007 39.482 38.487 -0.019 0.000 1.110 59 N HN 0.638 nan 8.380 nan 0.000 0.490 60 S N 0.746 116.447 115.700 0.001 0.000 2.602 60 S HA 0.017 4.487 4.470 -0.000 0.000 0.240 60 S C 1.296 175.895 174.600 -0.001 0.000 0.992 60 S CA -0.048 58.158 58.200 0.009 0.000 0.971 60 S CB -0.395 62.812 63.200 0.012 0.000 0.855 60 S HN 0.464 nan 8.310 nan 0.000 0.481 61 S N 1.068 116.763 115.700 -0.008 0.000 2.489 61 S HA 0.145 4.615 4.470 -0.000 0.000 0.228 61 S C 0.671 175.264 174.600 -0.013 0.000 0.995 61 S CA 0.135 58.328 58.200 -0.012 0.000 0.934 61 S CB -0.273 62.918 63.200 -0.014 0.000 0.771 61 S HN 0.353 nan 8.310 nan 0.000 0.522 62 S N 2.851 118.544 115.700 -0.011 0.000 2.407 62 S HA 0.365 4.835 4.470 -0.000 0.000 0.166 62 S C -2.781 171.811 174.600 -0.013 0.000 1.445 62 S CA -1.065 57.126 58.200 -0.014 0.000 1.260 62 S CB 1.037 64.227 63.200 -0.017 0.000 1.401 62 S HN 0.467 nan 8.310 nan 0.000 0.379 63 P HA 0.281 nan 4.420 nan 0.000 0.269 63 P C 0.641 177.932 177.300 -0.014 0.000 1.215 63 P CA -0.223 62.875 63.100 -0.004 0.000 0.780 63 P CB 1.006 32.711 31.700 0.007 0.000 0.898 64 A N 2.067 124.880 122.820 -0.013 0.000 1.975 64 A HA 0.397 4.717 4.320 -0.000 0.000 0.215 64 A C 1.091 178.668 177.584 -0.011 0.000 1.170 64 A CA 1.403 53.431 52.037 -0.015 0.000 0.656 64 A CB -0.451 18.537 19.000 -0.020 0.000 0.821 64 A HN 0.788 nan 8.150 nan 0.000 0.449 65 A N -1.543 121.276 122.820 -0.001 0.000 2.572 65 A HA 0.693 5.013 4.320 -0.000 0.000 0.295 65 A C -0.667 176.853 177.584 -0.106 0.000 1.072 65 A CA -0.275 51.730 52.037 -0.055 0.000 0.691 65 A CB 1.137 20.175 19.000 0.063 0.000 1.291 65 A HN 0.300 nan 8.150 nan 0.000 0.404 66 S N -0.269 115.217 115.700 -0.356 0.000 2.541 66 S HA 0.785 5.254 4.470 -0.000 0.000 0.280 66 S C -1.744 172.491 174.600 -0.609 0.000 1.112 66 S CA -0.258 57.771 58.200 -0.285 0.000 0.925 66 S CB 1.044 64.161 63.200 -0.139 0.000 1.067 66 S HN 0.512 nan 8.310 nan 0.000 0.479 67 Y N 0.452 120.752 120.300 -0.000 0.000 2.457 67 Y HA 0.536 5.086 4.550 -0.000 0.000 0.343 67 Y C 0.915 176.867 175.900 0.088 0.000 0.994 67 Y CA -0.893 57.217 58.100 0.016 0.000 1.031 67 Y CB 2.239 40.671 38.460 -0.046 0.000 1.246 67 Y HN 0.734 nan 8.280 nan 0.000 0.449 68 T N -3.777 110.932 114.554 0.259 0.000 3.475 68 T HA 0.070 4.420 4.350 -0.000 0.000 0.310 68 T C 0.894 175.733 174.700 0.232 0.000 0.963 68 T CA 0.261 62.532 62.100 0.285 0.000 0.985 68 T CB -0.379 68.586 68.868 0.161 0.000 1.198 68 T HN 0.563 nan 8.240 nan 0.000 0.508 69 S N 0.854 116.660 115.700 0.177 0.000 2.446 69 S HA 0.411 4.881 4.470 -0.000 0.000 0.225 69 S C 2.195 176.697 174.600 -0.163 0.000 1.016 69 S CA 1.028 59.245 58.200 0.028 0.000 0.943 69 S CB -0.652 62.568 63.200 0.033 0.000 0.786 69 S HN 1.642 nan 8.310 nan 0.000 0.508 70 G N 0.543 109.020 108.800 -0.538 0.000 2.195 70 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.246 70 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.246 70 G C 0.335 174.834 174.900 -0.668 0.000 0.984 70 G CA -0.219 44.181 45.100 -1.166 0.000 0.633 70 G HN 1.720 nan 8.290 nan 0.000 0.525 71 A N 0.700 123.338 122.820 -0.302 0.000 3.339 71 A HA 0.525 4.845 4.320 -0.000 0.000 0.219 71 A C -0.363 177.201 177.584 -0.033 0.000 0.974 71 A CA -0.004 51.961 52.037 -0.120 0.000 1.050 71 A CB 0.383 19.329 19.000 -0.089 0.000 1.271 71 A HN 0.195 nan 8.150 nan 0.000 0.565 72 D N 1.475 121.889 120.400 0.024 0.000 2.383 72 D HA 0.185 4.825 4.640 -0.000 0.000 0.252 72 D C 0.050 176.327 176.300 -0.037 0.000 1.166 72 D CA 0.733 54.739 54.000 0.009 0.000 0.879 72 D CB 1.584 42.358 40.800 -0.044 0.000 1.164 72 D HN 0.251 nan 8.370 nan 0.000 0.462 73 S N 2.753 118.420 115.700 -0.054 0.000 2.422 73 S HA 0.461 4.931 4.470 -0.000 0.000 0.308 73 S C -0.308 174.213 174.600 -0.132 0.000 1.097 73 S CA -0.769 57.393 58.200 -0.063 0.000 1.099 73 S CB 0.050 63.237 63.200 -0.022 0.000 0.976 73 S HN 0.287 nan 8.310 nan 0.000 0.471 74 I N 7.495 127.953 120.570 -0.187 0.000 2.406 74 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 74 I C -2.121 173.928 176.117 -0.114 0.000 0.999 74 I CA -2.563 58.591 61.300 -0.243 0.000 1.124 74 I CB 2.350 40.058 38.000 -0.487 0.000 1.289 74 I HN 0.478 nan 8.210 nan 0.000 0.441 75 P HA 0.206 nan 4.420 nan 0.000 0.275 75 P C -0.944 176.320 177.300 -0.060 0.000 1.228 75 P CA -0.218 62.874 63.100 -0.013 0.000 0.786 75 P CB 1.246 32.969 31.700 0.038 0.000 0.927 76 L N 3.811 124.975 121.223 -0.097 0.000 2.445 76 L HA 0.287 4.627 4.340 -0.000 0.000 0.252 76 L C 1.636 178.468 176.870 -0.064 0.000 1.105 76 L CA -0.376 54.320 54.840 -0.240 0.000 0.943 76 L CB 0.608 42.489 42.059 -0.296 0.000 1.277 76 L HN 0.370 nan 8.230 nan 0.000 0.465 77 K N 0.515 120.933 120.400 0.031 0.000 2.400 77 K HA 0.201 4.521 4.320 -0.000 0.000 0.194 77 K C 0.360 177.031 176.600 0.120 0.000 1.033 77 K CA 0.068 56.404 56.287 0.081 0.000 1.021 77 K CB 0.556 33.110 32.500 0.090 0.000 0.808 77 K HN 0.393 nan 8.250 nan 0.000 0.505 78 R N 1.062 121.681 120.500 0.199 0.000 2.725 78 R HA 0.362 4.702 4.340 -0.000 0.000 0.277 78 R C -2.953 173.516 176.300 0.281 0.000 0.987 78 R CA -2.309 53.918 56.100 0.211 0.000 0.901 78 R CB 1.674 32.089 30.300 0.191 0.000 1.207 78 R HN -0.103 nan 8.270 nan 0.000 0.463 79 P HA 0.256 nan 4.420 nan 0.000 0.269 79 P C -0.248 177.170 177.300 0.197 0.000 1.215 79 P CA 0.221 63.429 63.100 0.181 0.000 0.780 79 P CB 0.808 32.575 31.700 0.110 0.000 0.898 80 G N 0.012 108.927 108.800 0.193 0.000 2.359 80 G HA2 0.137 4.096 3.960 -0.000 0.000 0.303 80 G HA3 0.137 4.096 3.960 -0.000 0.000 0.303 80 G C -1.411 173.554 174.900 0.108 0.000 1.293 80 G CA -0.774 44.371 45.100 0.074 0.000 0.964 80 G HN 0.451 nan 8.290 nan 0.000 0.531 81 T N 1.008 115.498 114.554 -0.105 0.000 2.767 81 T HA 0.669 5.019 4.350 -0.000 0.000 0.284 81 T C -0.838 173.589 174.700 -0.455 0.000 0.973 81 T CA 0.053 62.021 62.100 -0.220 0.000 0.996 81 T CB 0.678 69.341 68.868 -0.341 0.000 0.927 81 T HN 0.420 nan 8.240 nan 0.000 0.456 82 F N 2.074 121.672 119.950 -0.587 0.000 2.492 82 F HA 0.632 5.159 4.527 -0.000 0.000 0.327 82 F C -0.430 174.849 175.800 -0.868 0.000 1.079 82 F CA -1.465 56.204 58.000 -0.552 0.000 0.967 82 F CB 1.221 40.072 39.000 -0.247 0.000 1.169 82 F HN 0.472 nan 8.300 nan 0.000 0.472 83 Y N 1.393 121.401 120.300 -0.487 0.000 2.425 83 Y HA 0.666 5.216 4.550 -0.000 0.000 0.344 83 Y C -1.062 174.473 175.900 -0.608 0.000 0.969 83 Y CA -1.276 56.517 58.100 -0.511 0.000 1.052 83 Y CB 1.693 39.853 38.460 -0.499 0.000 1.215 83 Y HN 0.343 nan 8.280 nan 0.000 0.451 84 F N 3.494 123.613 119.950 0.282 0.000 2.588 84 F HA 0.791 5.318 4.527 -0.000 0.000 0.310 84 F C -0.977 175.073 175.800 0.415 0.000 1.082 84 F CA -1.116 57.019 58.000 0.224 0.000 0.929 84 F CB 2.072 41.066 39.000 -0.011 0.000 1.254 84 F HN 0.275 nan 8.300 nan 0.000 0.455 85 L N 0.108 121.638 121.223 0.512 0.000 2.622 85 L HA 0.709 5.049 4.340 -0.000 0.000 0.258 85 L C -1.200 175.936 176.870 0.444 0.000 0.996 85 L CA -0.999 54.149 54.840 0.512 0.000 0.858 85 L CB 1.074 43.318 42.059 0.309 0.000 1.449 85 L HN 0.731 nan 8.230 nan 0.000 0.411 86 C N 1.112 120.630 119.300 0.362 0.000 2.435 86 C HA 0.699 5.159 4.460 -0.000 0.000 0.375 86 C C 1.690 176.740 174.990 0.100 0.000 1.281 86 C CA 0.583 59.737 59.018 0.226 0.000 1.963 86 C CB 0.097 27.867 27.740 0.050 0.000 2.490 86 C HN 1.095 nan 8.230 nan 0.000 0.557 87 G N 5.941 114.775 108.800 0.057 0.000 2.813 87 G HA2 0.121 4.081 3.960 -0.000 0.000 0.209 87 G HA3 0.121 4.081 3.960 -0.000 0.000 0.209 87 G C 0.651 175.499 174.900 -0.086 0.000 1.150 87 G CA 0.047 45.147 45.100 -0.000 0.000 0.785 87 G HN 0.730 nan 8.290 nan 0.000 0.535 88 I N 1.681 122.126 120.570 -0.208 0.000 2.683 88 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 88 I C -2.089 173.826 176.117 -0.337 0.000 1.175 88 I CA -3.201 57.849 61.300 -0.417 0.000 1.429 88 I CB 0.188 37.639 38.000 -0.916 0.000 1.371 88 I HN -0.107 nan 8.210 nan 0.000 0.569 89 P HA 0.028 nan 4.420 nan 0.000 0.257 89 P C 0.946 178.291 177.300 0.075 0.000 1.162 89 P CA 1.194 64.269 63.100 -0.041 0.000 0.762 89 P CB 0.278 31.959 31.700 -0.031 0.000 0.753 90 G N 2.380 111.235 108.800 0.092 0.000 2.253 90 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 90 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 90 G C 1.143 176.160 174.900 0.195 0.000 0.998 90 G CA 0.291 45.472 45.100 0.134 0.000 0.621 90 G HN 0.650 nan 8.290 nan 0.000 0.524 91 H N -0.630 118.441 119.070 0.001 0.000 2.326 91 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 91 H C 2.908 178.200 175.328 -0.060 0.000 1.081 91 H CA 1.371 57.409 56.048 -0.016 0.000 1.334 91 H CB -0.140 29.627 29.762 0.007 0.000 1.385 91 H HN 0.544 nan 8.280 nan 0.000 0.504 92 c N 1.585 120.237 118.600 0.086 0.000 2.429 92 c HA -0.153 4.416 4.570 -0.000 0.000 0.277 92 c C 2.527 176.607 174.090 -0.017 0.000 1.262 92 c CA 1.261 57.594 56.329 0.007 0.000 1.733 92 c CB -0.744 41.767 42.510 0.001 0.000 2.010 92 c HN 0.510 nan 8.230 nan 0.000 0.483 93 Q N 0.287 120.087 119.800 -0.001 0.000 2.364 93 Q HA 0.069 4.409 4.340 -0.000 0.000 0.207 93 Q C 1.709 177.705 176.000 -0.006 0.000 0.970 93 Q CA 1.040 56.837 55.803 -0.011 0.000 0.888 93 Q CB -0.204 28.534 28.738 -0.000 0.000 0.951 93 Q HN 0.677 nan 8.270 nan 0.000 0.469 94 L N -1.502 119.719 121.223 -0.003 0.000 2.611 94 L HA 0.243 4.583 4.340 -0.000 0.000 0.229 94 L C 0.867 177.738 176.870 0.002 0.000 1.137 94 L CA 0.385 55.219 54.840 -0.010 0.000 0.901 94 L CB 0.216 42.255 42.059 -0.034 0.000 1.098 94 L HN 0.438 nan 8.230 nan 0.000 0.456 95 G N -0.358 108.448 108.800 0.010 0.000 2.201 95 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.212 95 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.212 95 G C 0.396 175.355 174.900 0.099 0.000 0.994 95 G CA -0.294 44.847 45.100 0.069 0.000 0.644 95 G HN 0.343 nan 8.290 nan 0.000 0.508 96 Q N 1.243 121.003 119.800 -0.067 0.000 2.815 96 Q HA 0.425 4.765 4.340 -0.000 0.000 0.235 96 Q C 0.266 176.127 176.000 -0.232 0.000 1.354 96 Q CA 0.364 55.938 55.803 -0.382 0.000 0.953 96 Q CB -0.415 27.951 28.738 -0.621 0.000 1.613 96 Q HN 0.678 nan 8.270 nan 0.000 0.572 97 K N -0.762 119.693 120.400 0.091 0.000 2.562 97 K HA 0.612 4.932 4.320 -0.000 0.000 0.267 97 K C -1.938 175.069 176.600 0.679 0.000 0.938 97 K CA -0.996 55.572 56.287 0.469 0.000 0.840 97 K CB 1.763 34.373 32.500 0.183 0.000 1.390 97 K HN 0.074 nan 8.250 nan 0.000 0.428 98 V N 0.933 121.360 119.914 0.856 0.000 2.808 98 V HA 0.383 4.503 4.120 -0.000 0.000 0.308 98 V C -1.500 174.866 176.094 0.454 0.000 1.099 98 V CA -0.423 62.292 62.300 0.692 0.000 0.920 98 V CB 1.898 34.050 31.823 0.548 0.000 1.014 98 V HN 0.952 nan 8.190 nan 0.000 0.425 99 E N 6.198 126.541 120.200 0.238 0.000 2.174 99 E HA 0.490 4.840 4.350 -0.000 0.000 0.282 99 E C -1.303 175.235 176.600 -0.103 0.000 0.992 99 E CA -0.687 55.600 56.400 -0.188 0.000 0.803 99 E CB 1.273 30.856 29.700 -0.194 0.000 1.090 99 E HN 0.592 nan 8.360 nan 0.000 0.396 100 I N 4.677 125.100 120.570 -0.244 0.000 2.382 100 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 100 I C -0.469 175.467 176.117 -0.301 0.000 1.002 100 I CA -0.735 60.323 61.300 -0.404 0.000 1.135 100 I CB 1.347 39.033 38.000 -0.523 0.000 1.288 100 I HN 0.502 nan 8.210 nan 0.000 0.448 101 K N 5.536 125.821 120.400 -0.192 0.000 2.292 101 K HA 0.493 4.813 4.320 -0.000 0.000 0.270 101 K C -0.636 175.985 176.600 0.036 0.000 1.062 101 K CA -0.465 55.801 56.287 -0.035 0.000 0.916 101 K CB 1.717 34.227 32.500 0.017 0.000 1.166 101 K HN 0.293 nan 8.250 nan 0.000 0.458 102 V N 3.734 123.676 119.914 0.046 0.000 2.364 102 V HA 0.029 4.149 4.120 -0.000 0.000 0.272 102 V C 0.055 176.214 176.094 0.108 0.000 1.036 102 V CA -0.602 61.740 62.300 0.070 0.000 0.880 102 V CB 0.840 32.675 31.823 0.022 0.000 0.991 102 V HN 0.840 nan 8.190 nan 0.000 0.460 103 D N 3.502 123.969 120.400 0.111 0.000 2.697 103 D HA -0.120 4.519 4.640 -0.000 0.000 0.235 103 D C -1.627 174.729 176.300 0.093 0.000 1.167 103 D CA 0.502 54.582 54.000 0.132 0.000 0.656 103 D CB -0.475 40.417 40.800 0.154 0.000 1.025 103 D HN 0.559 nan 8.370 nan 0.000 0.419 104 P HA 0.340 nan 4.420 nan 0.000 0.274 104 P C 0.785 178.114 177.300 0.048 0.000 1.237 104 P CA -0.313 62.818 63.100 0.052 0.000 0.793 104 P CB 0.860 32.584 31.700 0.040 0.000 0.977 105 G N 0.000 108.823 108.800 0.039 0.000 5.446 105 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 105 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 105 G CA 0.000 45.120 45.100 0.034 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925