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 2bkf_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMEPQVTLNV TFKNEIQSFL VSDPENTTWA DIEAMVKVSF DLNTIQIKYL DATA SEQUENCE DEENEEVSIN SQGEYEEALK MAVKQGNQLQ MQVHEG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.581 177.584 -0.005 0.000 1.274 0 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 0 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 1 M N 1.036 120.632 119.600 -0.006 0.000 2.484 1 M HA 0.215 4.695 4.480 0.000 0.000 0.292 1 M C -1.179 175.115 176.300 -0.009 0.000 1.123 1 M CA -0.309 54.986 55.300 -0.008 0.000 0.910 1 M CB 2.245 34.842 32.600 -0.004 0.000 1.782 1 M HN 0.918 nan 8.290 nan 0.000 0.512 2 E N 4.401 124.592 120.200 -0.015 0.000 2.465 2 E HA 0.111 4.461 4.350 0.000 0.000 0.260 2 E C -2.134 174.462 176.600 -0.007 0.000 0.980 2 E CA -0.967 55.422 56.400 -0.018 0.000 0.927 2 E CB 0.201 29.880 29.700 -0.035 0.000 0.934 2 E HN 0.224 nan 8.360 nan 0.000 0.459 3 P HA -0.055 nan 4.420 nan 0.000 0.279 3 P C -0.647 176.660 177.300 0.011 0.000 1.282 3 P CA -0.476 62.627 63.100 0.005 0.000 0.788 3 P CB 0.497 32.200 31.700 0.006 0.000 1.139 4 Q N -0.219 119.592 119.800 0.019 0.000 2.304 4 Q HA 0.103 4.443 4.340 0.000 0.000 0.315 4 Q C -0.888 175.131 176.000 0.033 0.000 1.075 4 Q CA 0.235 56.056 55.803 0.029 0.000 0.988 4 Q CB 0.270 29.026 28.738 0.030 0.000 1.146 4 Q HN 0.238 nan 8.270 nan 0.000 0.383 5 V N 3.914 123.856 119.914 0.047 0.000 2.715 5 V HA 0.451 4.572 4.120 0.000 0.000 0.310 5 V C -0.753 175.390 176.094 0.082 0.000 1.054 5 V CA -0.352 61.981 62.300 0.055 0.000 0.928 5 V CB 2.465 34.318 31.823 0.051 0.000 1.007 5 V HN 0.921 nan 8.190 nan 0.000 0.437 6 T N 7.803 122.407 114.554 0.083 0.000 2.749 6 T HA 0.529 4.879 4.350 0.000 0.000 0.287 6 T C -0.387 174.395 174.700 0.137 0.000 0.970 6 T CA -0.151 62.011 62.100 0.104 0.000 0.980 6 T CB 0.595 69.508 68.868 0.075 0.000 0.924 6 T HN 0.502 nan 8.240 nan 0.000 0.456 7 L N 4.471 125.815 121.223 0.201 0.000 2.265 7 L HA 0.435 4.775 4.340 0.000 0.000 0.289 7 L C 0.174 177.205 176.870 0.269 0.000 1.033 7 L CA -0.864 54.126 54.840 0.250 0.000 0.814 7 L CB 0.519 42.761 42.059 0.306 0.000 1.203 7 L HN 0.493 nan 8.230 nan 0.000 0.423 8 N N 3.691 122.513 118.700 0.203 0.000 2.485 8 N HA 0.284 5.024 4.740 0.000 0.000 0.243 8 N C -0.783 174.855 175.510 0.213 0.000 0.987 8 N CA -0.184 52.966 53.050 0.166 0.000 0.940 8 N CB 2.230 40.785 38.487 0.113 0.000 1.122 8 N HN 0.199 nan 8.380 nan 0.000 0.509 9 V N 2.181 122.265 119.914 0.283 0.000 2.357 9 V HA 0.318 4.438 4.120 0.000 0.000 0.284 9 V C 0.410 176.676 176.094 0.287 0.000 1.018 9 V CA -0.546 61.959 62.300 0.342 0.000 0.841 9 V CB 1.528 33.694 31.823 0.571 0.000 0.991 9 V HN 0.457 nan 8.190 nan 0.000 0.437 10 T N 5.970 120.601 114.554 0.128 0.000 2.799 10 T HA 0.557 4.907 4.350 0.000 0.000 0.286 10 T C -0.840 173.781 174.700 -0.131 0.000 0.973 10 T CA -0.062 62.048 62.100 0.017 0.000 1.035 10 T CB 0.741 69.608 68.868 -0.002 0.000 0.932 10 T HN 0.449 nan 8.240 nan 0.000 0.469 11 F N 4.522 124.169 119.950 -0.506 0.000 2.553 11 F HA 0.482 5.010 4.527 0.000 0.000 0.335 11 F C 0.606 176.206 175.800 -0.333 0.000 1.148 11 F CA -1.084 56.545 58.000 -0.618 0.000 0.963 11 F CB 0.222 38.459 39.000 -1.271 0.000 1.217 11 F HN 0.706 nan 8.300 nan 0.000 0.441 12 K N 2.884 122.863 120.400 -0.702 0.000 1.751 12 K HA -0.372 3.948 4.320 0.000 0.000 0.134 12 K C 0.124 176.556 176.600 -0.281 0.000 1.167 12 K CA 2.059 58.014 56.287 -0.553 0.000 0.330 12 K CB -0.908 31.130 32.500 -0.771 0.000 0.663 12 K HN 0.725 nan 8.250 nan 0.000 0.817 13 N N 1.561 120.135 118.700 -0.209 0.000 2.238 13 N HA 0.089 4.829 4.740 0.000 0.000 0.222 13 N C -0.788 174.702 175.510 -0.034 0.000 1.133 13 N CA -0.087 52.906 53.050 -0.095 0.000 0.854 13 N CB 0.674 39.118 38.487 -0.071 0.000 1.041 13 N HN 0.239 nan 8.380 nan 0.000 0.510 14 E N 1.302 121.491 120.200 -0.019 0.000 2.191 14 E HA 0.461 4.811 4.350 0.000 0.000 0.274 14 E C -1.296 175.395 176.600 0.152 0.000 0.948 14 E CA -0.672 55.797 56.400 0.114 0.000 0.802 14 E CB 1.462 31.323 29.700 0.268 0.000 1.137 14 E HN 0.090 nan 8.360 nan 0.000 0.397 15 I N 2.780 123.452 120.570 0.171 0.000 2.582 15 I HA 0.292 4.462 4.170 0.000 0.000 0.292 15 I C -1.431 174.774 176.117 0.146 0.000 1.066 15 I CA -0.412 60.997 61.300 0.181 0.000 1.053 15 I CB 1.656 39.710 38.000 0.090 0.000 1.241 15 I HN 0.570 nan 8.210 nan 0.000 0.421 16 Q N 4.568 124.459 119.800 0.151 0.000 2.375 16 Q HA 0.487 4.827 4.340 0.000 0.000 0.271 16 Q C -1.294 174.536 176.000 -0.284 0.000 1.074 16 Q CA -0.884 54.810 55.803 -0.181 0.000 0.808 16 Q CB 2.569 31.046 28.738 -0.436 0.000 1.327 16 Q HN 0.590 nan 8.270 nan 0.000 0.441 17 S N 1.870 117.353 115.700 -0.362 0.000 2.451 17 S HA 0.568 5.038 4.470 0.000 0.000 0.301 17 S C -0.995 173.357 174.600 -0.413 0.000 1.116 17 S CA -0.497 57.561 58.200 -0.236 0.000 1.093 17 S CB 0.331 63.481 63.200 -0.084 0.000 1.017 17 S HN 0.312 nan 8.310 nan 0.000 0.482 18 F N 2.491 122.462 119.950 0.035 0.000 2.426 18 F HA 0.436 4.963 4.527 0.000 0.000 0.348 18 F C -0.025 175.793 175.800 0.029 0.000 1.124 18 F CA -0.851 57.160 58.000 0.019 0.000 1.008 18 F CB 0.832 39.840 39.000 0.014 0.000 1.139 18 F HN 0.238 nan 8.300 nan 0.000 0.452 19 L N 4.892 126.210 121.223 0.158 0.000 2.278 19 L HA 0.429 4.769 4.340 0.000 0.000 0.287 19 L C -0.583 176.357 176.870 0.117 0.000 1.072 19 L CA -0.737 54.169 54.840 0.110 0.000 0.819 19 L CB 0.835 42.931 42.059 0.061 0.000 1.176 19 L HN 0.328 nan 8.230 nan 0.000 0.435 20 V N 3.001 122.982 119.914 0.112 0.000 2.311 20 V HA 0.120 4.240 4.120 0.000 0.000 0.275 20 V C 0.991 177.127 176.094 0.070 0.000 1.022 20 V CA -0.042 62.315 62.300 0.095 0.000 0.830 20 V CB 1.317 33.210 31.823 0.116 0.000 1.012 20 V HN 0.860 nan 8.190 nan 0.000 0.452 21 S N 2.594 118.326 115.700 0.054 0.000 2.368 21 S HA -0.108 4.362 4.470 0.000 0.000 0.225 21 S C 0.950 175.571 174.600 0.035 0.000 1.030 21 S CA 1.553 59.777 58.200 0.040 0.000 0.999 21 S CB -0.031 63.188 63.200 0.032 0.000 0.844 21 S HN 0.908 nan 8.310 nan 0.000 0.459 22 D N -0.302 120.121 120.400 0.038 0.000 2.468 22 D HA 0.282 4.922 4.640 0.000 0.000 0.272 22 D C -2.241 174.082 176.300 0.039 0.000 1.221 22 D CA -2.082 51.935 54.000 0.030 0.000 0.860 22 D CB 1.016 41.831 40.800 0.025 0.000 1.190 22 D HN -0.013 nan 8.370 nan 0.000 0.509 23 P HA -0.113 nan 4.420 nan 0.000 0.218 23 P C 1.072 178.383 177.300 0.019 0.000 1.148 23 P CA 0.855 63.981 63.100 0.044 0.000 0.822 23 P CB 0.481 32.179 31.700 -0.003 0.000 0.784 24 E N -0.879 119.317 120.200 -0.007 0.000 2.265 24 E HA -0.150 4.200 4.350 0.000 0.000 0.196 24 E C 1.101 177.717 176.600 0.026 0.000 0.996 24 E CA 0.529 56.923 56.400 -0.009 0.000 0.832 24 E CB -0.469 29.223 29.700 -0.014 0.000 0.756 24 E HN 0.142 nan 8.360 nan 0.000 0.491 25 N N 0.766 119.490 118.700 0.039 0.000 2.327 25 N HA -0.020 4.721 4.740 0.000 0.000 0.231 25 N C -1.090 174.461 175.510 0.067 0.000 1.130 25 N CA 0.041 53.118 53.050 0.045 0.000 0.845 25 N CB 0.377 38.882 38.487 0.031 0.000 1.073 25 N HN 0.028 nan 8.380 nan 0.000 0.496 26 T N -3.205 111.419 114.554 0.116 0.000 2.916 26 T HA 0.621 4.971 4.350 0.000 0.000 0.292 26 T C -0.006 174.833 174.700 0.231 0.000 1.055 26 T CA -0.782 61.410 62.100 0.153 0.000 1.009 26 T CB 1.639 70.626 68.868 0.199 0.000 1.118 26 T HN 0.084 nan 8.240 nan 0.000 0.497 27 T N -0.869 113.768 114.554 0.138 0.000 2.918 27 T HA 0.329 4.679 4.350 0.000 0.000 0.286 27 T C 0.788 175.477 174.700 -0.018 0.000 1.026 27 T CA -1.074 61.109 62.100 0.139 0.000 1.031 27 T CB 1.546 70.451 68.868 0.062 0.000 1.046 27 T HN 0.887 nan 8.240 nan 0.000 0.479 28 W N 1.629 122.777 121.300 -0.253 0.000 2.342 28 W HA -0.161 4.499 4.660 -0.000 0.000 0.297 28 W C 1.997 178.330 176.519 -0.311 0.000 1.213 28 W CA 1.330 58.361 57.345 -0.524 0.000 1.251 28 W CB -0.471 28.825 29.460 -0.273 0.000 1.136 28 W HN 0.925 nan 8.180 nan 0.000 0.526 29 A N 0.823 123.511 122.820 -0.221 0.000 1.908 29 A HA -0.274 4.046 4.320 0.000 0.000 0.218 29 A C 1.618 178.996 177.584 -0.343 0.000 1.181 29 A CA 2.226 54.086 52.037 -0.295 0.000 0.627 29 A CB -1.065 17.858 19.000 -0.128 0.000 0.818 29 A HN 0.275 nan 8.150 nan 0.000 0.445 30 D N -0.010 120.230 120.400 -0.267 0.000 2.117 30 D HA -0.114 4.526 4.640 0.000 0.000 0.198 30 D C 1.916 178.001 176.300 -0.359 0.000 0.982 30 D CA 1.001 54.854 54.000 -0.245 0.000 0.828 30 D CB -0.274 40.435 40.800 -0.150 0.000 0.967 30 D HN 0.346 nan 8.370 nan 0.000 0.464 31 I N 1.484 121.763 120.570 -0.485 0.000 2.163 31 I HA -0.168 4.002 4.170 0.000 0.000 0.240 31 I C 2.264 177.952 176.117 -0.716 0.000 1.081 31 I CA 1.026 61.976 61.300 -0.583 0.000 1.353 31 I CB -1.107 36.513 38.000 -0.634 0.000 1.054 31 I HN 0.083 nan 8.210 nan 0.000 0.407 32 E N 0.912 120.519 120.200 -0.988 0.000 2.097 32 E HA -0.233 4.117 4.350 0.000 0.000 0.196 32 E C 2.280 178.591 176.600 -0.481 0.000 1.000 32 E CA 1.625 57.535 56.400 -0.816 0.000 0.804 32 E CB -0.086 29.091 29.700 -0.872 0.000 0.740 32 E HN 0.493 nan 8.360 nan 0.000 0.454 33 A N 1.142 123.715 122.820 -0.411 0.000 1.933 33 A HA -0.183 4.137 4.320 0.000 0.000 0.218 33 A C 2.177 179.596 177.584 -0.275 0.000 1.175 33 A CA 1.364 53.232 52.037 -0.283 0.000 0.628 33 A CB -0.433 18.429 19.000 -0.229 0.000 0.814 33 A HN 0.149 nan 8.150 nan 0.000 0.444 34 M N -0.735 118.656 119.600 -0.347 0.000 2.117 34 M HA -0.127 4.353 4.480 0.000 0.000 0.262 34 M C 2.125 178.184 176.300 -0.402 0.000 1.065 34 M CA 1.386 56.459 55.300 -0.379 0.000 1.114 34 M CB -0.616 31.651 32.600 -0.556 0.000 1.361 34 M HN 0.255 nan 8.290 nan 0.000 0.408 35 V N 0.664 120.326 119.914 -0.421 0.000 2.358 35 V HA -0.248 3.872 4.120 0.000 0.000 0.246 35 V C 2.267 178.313 176.094 -0.081 0.000 1.047 35 V CA 1.711 63.885 62.300 -0.211 0.000 1.035 35 V CB -0.678 31.054 31.823 -0.151 0.000 0.658 35 V HN 0.448 nan 8.190 nan 0.000 0.452 36 K N -0.247 120.064 120.400 -0.148 0.000 2.032 36 K HA -0.153 4.167 4.320 0.000 0.000 0.209 36 K C 2.061 178.600 176.600 -0.102 0.000 1.048 36 K CA 1.563 57.779 56.287 -0.118 0.000 0.927 36 K CB -0.414 32.003 32.500 -0.140 0.000 0.712 36 K HN 0.332 nan 8.250 nan 0.000 0.441 37 V N 0.923 120.761 119.914 -0.126 0.000 2.358 37 V HA -0.217 3.903 4.120 0.000 0.000 0.246 37 V C 2.145 178.171 176.094 -0.113 0.000 1.047 37 V CA 1.747 63.984 62.300 -0.105 0.000 1.035 37 V CB -0.246 31.514 31.823 -0.105 0.000 0.658 37 V HN 0.258 nan 8.190 nan 0.000 0.452 38 S N -0.274 115.325 115.700 -0.168 0.000 2.356 38 S HA -0.078 4.392 4.470 0.000 0.000 0.223 38 S C 1.539 175.925 174.600 -0.356 0.000 1.032 38 S CA 1.644 59.674 58.200 -0.284 0.000 1.005 38 S CB -0.341 62.654 63.200 -0.342 0.000 0.867 38 S HN 0.607 nan 8.310 nan 0.000 0.449 39 F N 0.973 120.897 119.950 -0.044 0.000 2.727 39 F HA 0.239 4.766 4.527 0.000 0.000 0.302 39 F C 0.508 176.226 175.800 -0.137 0.000 1.097 39 F CA -0.184 57.755 58.000 -0.101 0.000 1.330 39 F CB 0.064 38.882 39.000 -0.304 0.000 1.084 39 F HN 0.025 nan 8.300 nan 0.000 0.578 40 D N 1.875 122.285 120.400 0.016 0.000 2.746 40 D HA -0.198 4.442 4.640 0.000 0.000 0.241 40 D C -0.846 175.429 176.300 -0.042 0.000 1.140 40 D CA 0.505 54.501 54.000 -0.007 0.000 0.707 40 D CB -1.034 39.782 40.800 0.028 0.000 1.034 40 D HN 0.208 nan 8.370 nan 0.000 0.423 41 L N 0.549 121.721 121.223 -0.086 0.000 2.342 41 L HA 0.535 4.875 4.340 0.000 0.000 0.271 41 L C 1.356 178.177 176.870 -0.082 0.000 1.008 41 L CA -1.157 53.611 54.840 -0.119 0.000 0.818 41 L CB 1.666 43.587 42.059 -0.230 0.000 1.296 41 L HN -0.088 nan 8.230 nan 0.000 0.427 42 N N -0.222 118.442 118.700 -0.059 0.000 2.530 42 N HA 0.091 4.831 4.740 0.000 0.000 0.216 42 N C -0.115 175.368 175.510 -0.045 0.000 1.031 42 N CA 0.616 53.638 53.050 -0.047 0.000 1.063 42 N CB 0.303 38.775 38.487 -0.026 0.000 1.346 42 N HN 0.514 nan 8.380 nan 0.000 0.515 43 T N 2.830 117.368 114.554 -0.025 0.000 2.744 43 T HA 0.625 4.975 4.350 0.000 0.000 0.291 43 T C 0.271 174.969 174.700 -0.003 0.000 0.957 43 T CA -0.472 61.622 62.100 -0.010 0.000 1.002 43 T CB 0.608 69.481 68.868 0.008 0.000 0.919 43 T HN 0.186 nan 8.240 nan 0.000 0.468 44 I N 0.446 121.017 120.570 0.002 0.000 2.934 44 I HA 0.818 4.988 4.170 0.000 0.000 0.306 44 I C -1.154 175.013 176.117 0.083 0.000 1.110 44 I CA -1.449 59.865 61.300 0.023 0.000 1.019 44 I CB 2.468 40.448 38.000 -0.033 0.000 1.227 44 I HN 0.356 nan 8.210 nan 0.000 0.434 45 Q N 3.525 123.408 119.800 0.138 0.000 2.340 45 Q HA 0.684 5.024 4.340 0.000 0.000 0.268 45 Q C -1.750 174.396 176.000 0.243 0.000 1.031 45 Q CA -0.391 55.527 55.803 0.192 0.000 0.804 45 Q CB 2.140 30.986 28.738 0.181 0.000 1.286 45 Q HN 0.734 nan 8.270 nan 0.000 0.448 46 I N 3.413 124.157 120.570 0.290 0.000 2.404 46 I HA 0.465 4.635 4.170 0.000 0.000 0.293 46 I C -0.366 175.938 176.117 0.313 0.000 0.992 46 I CA -0.792 60.697 61.300 0.314 0.000 1.149 46 I CB 1.736 39.987 38.000 0.418 0.000 1.315 46 I HN 0.435 nan 8.210 nan 0.000 0.446 47 K N 5.691 126.264 120.400 0.288 0.000 2.281 47 K HA 0.606 4.926 4.320 0.000 0.000 0.242 47 K C -1.325 175.457 176.600 0.304 0.000 0.971 47 K CA -0.794 55.646 56.287 0.255 0.000 0.834 47 K CB 2.461 35.076 32.500 0.191 0.000 1.181 47 K HN 0.532 nan 8.250 nan 0.000 0.435 48 Y N -1.141 119.211 120.300 0.086 0.000 2.570 48 Y HA 0.594 5.144 4.550 0.000 0.000 0.345 48 Y C -1.083 174.852 175.900 0.057 0.000 1.014 48 Y CA -1.712 56.436 58.100 0.079 0.000 1.063 48 Y CB 0.871 39.375 38.460 0.074 0.000 1.272 48 Y HN 0.316 nan 8.280 nan 0.000 0.477 49 L N 4.548 125.799 121.223 0.046 0.000 2.325 49 L HA 0.267 4.607 4.340 0.000 0.000 0.284 49 L C -0.419 176.393 176.870 -0.097 0.000 1.089 49 L CA -0.072 54.730 54.840 -0.063 0.000 0.836 49 L CB -0.514 41.568 42.059 0.039 0.000 1.184 49 L HN 0.902 nan 8.230 nan 0.000 0.444 50 D N 2.297 122.528 120.400 -0.281 0.000 2.478 50 D HA 0.069 4.709 4.640 0.000 0.000 0.274 50 D C 0.615 176.895 176.300 -0.033 0.000 1.234 50 D CA -0.199 53.700 54.000 -0.169 0.000 1.069 50 D CB 0.396 41.018 40.800 -0.297 0.000 1.113 50 D HN 0.569 nan 8.370 nan 0.000 0.571 51 E N -1.017 119.185 120.200 0.003 0.000 2.153 51 E HA -0.151 4.199 4.350 0.000 0.000 0.194 51 E C 0.976 177.571 176.600 -0.008 0.000 0.988 51 E CA 0.996 57.402 56.400 0.010 0.000 0.811 51 E CB -0.011 29.700 29.700 0.018 0.000 0.746 51 E HN 0.422 nan 8.360 nan 0.000 0.466 52 E N 0.610 120.794 120.200 -0.027 0.000 2.463 52 E HA 0.020 4.370 4.350 0.000 0.000 0.191 52 E C -0.374 176.205 176.600 -0.034 0.000 1.083 52 E CA -0.050 56.332 56.400 -0.029 0.000 0.872 52 E CB -0.170 29.509 29.700 -0.036 0.000 0.966 52 E HN 0.155 nan 8.360 nan 0.000 0.491 53 N N 1.020 119.698 118.700 -0.036 0.000 2.735 53 N HA -0.228 4.512 4.740 0.000 0.000 0.248 53 N C -0.325 175.158 175.510 -0.045 0.000 1.083 53 N CA 1.018 54.049 53.050 -0.031 0.000 0.703 53 N CB -0.949 37.530 38.487 -0.014 0.000 1.005 53 N HN 0.283 nan 8.380 nan 0.000 0.550 54 E N 0.961 121.115 120.200 -0.078 0.000 2.227 54 E HA 0.320 4.670 4.350 0.000 0.000 0.268 54 E C -0.590 175.930 176.600 -0.133 0.000 0.907 54 E CA -0.515 55.833 56.400 -0.085 0.000 0.786 54 E CB 0.877 30.527 29.700 -0.083 0.000 1.191 54 E HN -0.029 nan 8.360 nan 0.000 0.411 55 E N 2.061 122.206 120.200 -0.092 0.000 2.257 55 E HA 0.257 4.607 4.350 0.000 0.000 0.278 55 E C -0.467 176.058 176.600 -0.125 0.000 1.049 55 E CA -0.269 56.075 56.400 -0.093 0.000 0.876 55 E CB 0.898 30.596 29.700 -0.002 0.000 1.035 55 E HN 0.372 nan 8.360 nan 0.000 0.419 56 V N -0.062 119.721 119.914 -0.218 0.000 2.656 56 V HA 0.509 4.629 4.120 0.000 0.000 0.307 56 V C 0.159 176.239 176.094 -0.024 0.000 1.051 56 V CA -1.043 61.159 62.300 -0.162 0.000 0.893 56 V CB 1.995 33.665 31.823 -0.255 0.000 0.999 56 V HN 0.427 nan 8.190 nan 0.000 0.426 57 S N 4.523 120.245 115.700 0.035 0.000 2.564 57 S HA 0.618 5.088 4.470 0.000 0.000 0.278 57 S C -0.076 174.576 174.600 0.086 0.000 1.333 57 S CA -0.251 58.007 58.200 0.096 0.000 1.048 57 S CB 0.593 63.838 63.200 0.075 0.000 0.900 57 S HN 0.678 nan 8.310 nan 0.000 0.505 58 I N 3.137 123.741 120.570 0.057 0.000 2.330 58 I HA 0.302 4.472 4.170 0.000 0.000 0.289 58 I C 0.292 176.307 176.117 -0.170 0.000 1.001 58 I CA -0.343 60.821 61.300 -0.228 0.000 1.193 58 I CB 0.921 38.516 38.000 -0.674 0.000 1.345 58 I HN 0.586 nan 8.210 nan 0.000 0.461 59 N N 4.157 122.761 118.700 -0.159 0.000 2.170 59 N HA 0.117 4.857 4.740 0.000 0.000 0.222 59 N C -0.438 175.087 175.510 0.026 0.000 1.218 59 N CA 0.016 53.089 53.050 0.037 0.000 0.889 59 N CB 1.092 39.607 38.487 0.047 0.000 1.083 59 N HN 0.706 nan 8.380 nan 0.000 0.520 60 S N -1.279 114.293 115.700 -0.215 0.000 2.595 60 S HA 0.161 4.631 4.470 0.000 0.000 0.270 60 S C 0.519 175.037 174.600 -0.137 0.000 1.145 60 S CA -0.555 57.611 58.200 -0.056 0.000 0.825 60 S CB 2.278 65.464 63.200 -0.022 0.000 1.107 60 S HN -0.136 nan 8.310 nan 0.000 0.461 61 Q N 1.491 121.342 119.800 0.084 0.000 2.112 61 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 61 Q C 1.943 177.984 176.000 0.068 0.000 0.987 61 Q CA 2.942 58.838 55.803 0.156 0.000 0.858 61 Q CB -1.187 27.642 28.738 0.153 0.000 0.905 61 Q HN 0.989 nan 8.270 nan 0.000 0.420 62 G N -0.265 108.538 108.800 0.005 0.000 2.402 62 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 62 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 62 G C 1.152 176.010 174.900 -0.070 0.000 1.162 62 G CA 0.703 45.788 45.100 -0.024 0.000 0.777 62 G HN 0.484 nan 8.290 nan 0.000 0.539 63 E N -0.710 119.423 120.200 -0.111 0.000 2.150 63 E HA -0.133 4.217 4.350 0.000 0.000 0.193 63 E C 2.051 178.516 176.600 -0.225 0.000 0.985 63 E CA 0.749 57.060 56.400 -0.147 0.000 0.814 63 E CB -0.200 29.398 29.700 -0.170 0.000 0.752 63 E HN 0.542 nan 8.360 nan 0.000 0.466 64 Y N 2.165 122.194 120.300 -0.452 0.000 2.163 64 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 64 Y C 1.810 177.572 175.900 -0.231 0.000 1.136 64 Y CA 1.591 59.427 58.100 -0.439 0.000 1.147 64 Y CB -0.119 38.151 38.460 -0.316 0.000 0.987 64 Y HN -0.045 nan 8.280 nan 0.000 0.509 65 E N -0.283 119.749 120.200 -0.281 0.000 2.110 65 E HA -0.200 4.150 4.350 0.000 0.000 0.193 65 E C 2.001 178.453 176.600 -0.247 0.000 0.988 65 E CA 1.216 57.429 56.400 -0.312 0.000 0.804 65 E CB -0.043 29.569 29.700 -0.146 0.000 0.745 65 E HN 0.535 nan 8.360 nan 0.000 0.458 66 E N 0.424 120.515 120.200 -0.181 0.000 2.107 66 E HA -0.112 4.238 4.350 0.000 0.000 0.191 66 E C 2.064 178.572 176.600 -0.153 0.000 0.982 66 E CA 0.819 57.147 56.400 -0.120 0.000 0.809 66 E CB -0.160 29.509 29.700 -0.052 0.000 0.756 66 E HN 0.216 nan 8.360 nan 0.000 0.459 67 A N 1.363 124.005 122.820 -0.297 0.000 1.902 67 A HA -0.149 4.171 4.320 0.000 0.000 0.217 67 A C 2.371 179.746 177.584 -0.349 0.000 1.181 67 A CA 1.097 52.815 52.037 -0.533 0.000 0.623 67 A CB -0.733 17.648 19.000 -1.031 0.000 0.818 67 A HN 0.180 nan 8.150 nan 0.000 0.443 68 L N -0.844 120.160 121.223 -0.365 0.000 2.083 68 L HA -0.204 4.136 4.340 0.000 0.000 0.209 68 L C 2.549 179.322 176.870 -0.163 0.000 1.083 68 L CA 1.629 56.302 54.840 -0.280 0.000 0.752 68 L CB -0.439 41.384 42.059 -0.393 0.000 0.899 68 L HN 0.364 nan 8.230 nan 0.000 0.433 69 K N -0.401 119.913 120.400 -0.142 0.000 2.103 69 K HA -0.216 4.104 4.320 0.000 0.000 0.207 69 K C 2.153 178.725 176.600 -0.045 0.000 1.048 69 K CA 1.479 57.718 56.287 -0.080 0.000 0.930 69 K CB -0.136 32.325 32.500 -0.064 0.000 0.716 69 K HN 0.275 nan 8.250 nan 0.000 0.444 70 M N 0.384 119.963 119.600 -0.035 0.000 2.132 70 M HA -0.133 4.347 4.480 0.000 0.000 0.263 70 M C 2.184 178.490 176.300 0.010 0.000 1.065 70 M CA 1.502 56.810 55.300 0.013 0.000 1.122 70 M CB -0.132 32.517 32.600 0.081 0.000 1.365 70 M HN 0.180 nan 8.290 nan 0.000 0.411 71 A N -0.178 122.631 122.820 -0.017 0.000 1.940 71 A HA -0.148 4.172 4.320 0.000 0.000 0.219 71 A C 2.033 179.616 177.584 -0.002 0.000 1.176 71 A CA 1.903 53.938 52.037 -0.004 0.000 0.631 71 A CB -1.201 17.784 19.000 -0.025 0.000 0.814 71 A HN 0.421 nan 8.150 nan 0.000 0.446 72 V N 0.076 119.980 119.914 -0.017 0.000 2.332 72 V HA -0.295 3.825 4.120 0.000 0.000 0.248 72 V C 2.330 178.424 176.094 -0.001 0.000 1.055 72 V CA 2.462 64.755 62.300 -0.012 0.000 1.038 72 V CB -0.602 31.208 31.823 -0.022 0.000 0.651 72 V HN 0.593 nan 8.190 nan 0.000 0.450 73 K N -0.554 119.847 120.400 0.003 0.000 2.365 73 K HA 0.037 4.357 4.320 0.000 0.000 0.197 73 K C 1.001 177.610 176.600 0.016 0.000 1.042 73 K CA 0.474 56.766 56.287 0.008 0.000 0.987 73 K CB 0.078 32.584 32.500 0.010 0.000 0.779 73 K HN 0.513 nan 8.250 nan 0.000 0.484 74 Q N 0.122 119.935 119.800 0.021 0.000 2.354 74 Q HA 0.175 4.515 4.340 0.000 0.000 0.372 74 Q C -0.157 175.860 176.000 0.029 0.000 0.923 74 Q CA -0.234 55.586 55.803 0.029 0.000 1.123 74 Q CB 1.326 30.090 28.738 0.043 0.000 1.298 74 Q HN 0.406 nan 8.270 nan 0.000 0.419 75 G N 1.935 110.749 108.800 0.022 0.000 2.160 75 G HA2 -0.315 3.645 3.960 0.000 0.000 0.251 75 G HA3 -0.315 3.645 3.960 0.000 0.000 0.251 75 G C 0.115 175.030 174.900 0.025 0.000 1.008 75 G CA 0.122 45.235 45.100 0.022 0.000 0.724 75 G HN 0.602 nan 8.290 nan 0.000 0.514 76 N N -1.000 117.713 118.700 0.022 0.000 2.740 76 N HA -0.172 4.568 4.740 0.000 0.000 0.248 76 N C 0.337 175.869 175.510 0.037 0.000 1.062 76 N CA 2.091 55.155 53.050 0.023 0.000 0.704 76 N CB -1.240 37.259 38.487 0.020 0.000 0.968 76 N HN 1.326 nan 8.380 nan 0.000 0.547 77 Q N -1.258 118.569 119.800 0.044 0.000 2.462 77 Q HA 0.780 5.120 4.340 0.000 0.000 0.285 77 Q C -1.298 174.747 176.000 0.075 0.000 1.035 77 Q CA -0.995 54.846 55.803 0.063 0.000 0.799 77 Q CB 1.950 30.726 28.738 0.064 0.000 1.452 77 Q HN 0.177 nan 8.270 nan 0.000 0.404 78 L N 1.518 122.801 121.223 0.100 0.000 2.386 78 L HA 0.427 4.767 4.340 0.000 0.000 0.271 78 L C -0.927 176.036 176.870 0.156 0.000 0.993 78 L CA -1.084 53.833 54.840 0.128 0.000 0.819 78 L CB 2.436 44.557 42.059 0.104 0.000 1.294 78 L HN 0.596 nan 8.230 nan 0.000 0.414 79 Q N 4.473 124.376 119.800 0.173 0.000 2.360 79 Q HA 0.556 4.896 4.340 0.000 0.000 0.254 79 Q C -0.820 175.301 176.000 0.202 0.000 0.975 79 Q CA 0.099 55.998 55.803 0.160 0.000 0.912 79 Q CB 2.108 30.919 28.738 0.121 0.000 1.212 79 Q HN 0.580 nan 8.270 nan 0.000 0.452 80 M N 1.986 121.706 119.600 0.201 0.000 2.528 80 M HA 0.376 4.856 4.480 0.000 0.000 0.321 80 M C -0.323 176.072 176.300 0.158 0.000 1.153 80 M CA -0.633 54.800 55.300 0.222 0.000 0.951 80 M CB 2.659 35.413 32.600 0.257 0.000 1.705 80 M HN 0.452 nan 8.290 nan 0.000 0.451 81 Q N 2.293 122.172 119.800 0.132 0.000 2.356 81 Q HA 0.688 5.029 4.340 0.000 0.000 0.270 81 Q C -2.119 173.836 176.000 -0.075 0.000 1.058 81 Q CA -0.790 55.017 55.803 0.007 0.000 0.802 81 Q CB 2.228 30.976 28.738 0.017 0.000 1.303 81 Q HN 0.599 nan 8.270 nan 0.000 0.444 82 V N 3.668 123.462 119.914 -0.199 0.000 2.483 82 V HA 0.489 4.609 4.120 0.000 0.000 0.295 82 V C -0.460 175.437 176.094 -0.329 0.000 1.035 82 V CA -0.631 61.574 62.300 -0.159 0.000 0.896 82 V CB 1.521 33.266 31.823 -0.131 0.000 0.986 82 V HN 0.788 nan 8.190 nan 0.000 0.447 83 H N 2.051 121.207 119.070 0.142 0.000 2.637 83 H HA 0.454 5.010 4.556 0.000 0.000 0.363 83 H C -0.611 174.791 175.328 0.123 0.000 1.131 83 H CA -0.635 55.512 56.048 0.165 0.000 1.183 83 H CB 2.508 32.332 29.762 0.104 0.000 1.637 83 H HN 0.698 nan 8.280 nan 0.000 0.531 84 E N 1.002 121.370 120.200 0.280 0.000 2.354 84 E HA 0.398 4.748 4.350 0.000 0.000 0.269 84 E C 0.350 177.026 176.600 0.126 0.000 1.036 84 E CA 0.271 56.764 56.400 0.156 0.000 0.876 84 E CB 0.687 30.507 29.700 0.199 0.000 1.009 84 E HN 0.923 nan 8.360 nan 0.000 0.416 85 G N 0.000 108.846 108.800 0.076 0.000 5.446 85 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 85 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 85 G CA 0.000 45.136 45.100 0.060 0.000 0.502 85 G HN 0.000 nan 8.290 nan 0.000 0.925