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 3oar_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.000 0.000 1.280 2 N CA 0.000 53.050 53.050 0.000 0.000 0.885 2 N CB 0.000 38.487 38.487 0.000 0.000 1.341 3 I N 0.285 120.856 120.570 0.000 0.000 2.894 3 I HA -0.215 3.955 4.170 -0.000 0.000 0.182 3 I C 0.113 176.230 176.117 -0.000 0.000 0.923 3 I CA 1.583 62.883 61.300 -0.000 0.000 2.645 3 I CB -0.831 37.169 38.000 -0.000 0.000 0.695 3 I HN 0.534 nan 8.210 nan 0.000 0.358 4 K N 3.077 123.477 120.400 -0.000 0.000 2.772 4 K HA 0.283 4.603 4.320 -0.000 0.000 0.292 4 K C 0.196 176.796 176.600 -0.001 0.000 1.049 4 K CA -0.586 55.701 56.287 -0.001 0.000 0.846 4 K CB 1.370 33.870 32.500 -0.001 0.000 1.514 4 K HN 0.202 nan 8.250 nan 0.000 0.373 5 S N 0.247 115.946 115.700 -0.001 0.000 2.593 5 S HA 0.037 4.507 4.470 -0.000 0.000 0.217 5 S C 1.229 175.829 174.600 -0.001 0.000 0.966 5 S CA 0.525 58.724 58.200 -0.001 0.000 0.914 5 S CB 0.177 63.376 63.200 -0.002 0.000 0.776 5 S HN 0.578 nan 8.310 nan 0.000 0.523 6 A N 1.451 124.270 122.820 -0.001 0.000 2.123 6 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 6 A C 2.031 179.615 177.584 -0.000 0.000 1.152 6 A CA 0.848 52.885 52.037 -0.001 0.000 0.728 6 A CB -0.174 18.825 19.000 -0.001 0.000 0.814 6 A HN 0.202 nan 8.150 nan 0.000 0.464 7 K N 0.674 121.074 120.400 0.000 0.000 2.155 7 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 7 K C 1.971 178.571 176.600 0.001 0.000 1.052 7 K CA 1.722 58.010 56.287 0.001 0.000 0.948 7 K CB -0.094 32.406 32.500 0.001 0.000 0.728 7 K HN 0.698 nan 8.250 nan 0.000 0.448 8 K N -0.860 119.540 120.400 -0.000 0.000 2.284 8 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 8 K C 1.910 178.509 176.600 -0.001 0.000 1.048 8 K CA 0.447 56.734 56.287 -0.000 0.000 0.987 8 K CB 0.070 32.569 32.500 -0.001 0.000 0.800 8 K HN -0.237 nan 8.250 nan 0.000 0.486 9 R N 1.320 121.819 120.500 -0.002 0.000 2.235 9 R HA 0.141 4.481 4.340 -0.000 0.000 0.213 9 R C 1.819 178.118 176.300 -0.001 0.000 1.059 9 R CA 1.262 57.360 56.100 -0.003 0.000 0.997 9 R CB -0.822 29.476 30.300 -0.003 0.000 0.884 9 R HN 0.414 nan 8.270 nan 0.000 0.462 10 A N 0.296 123.116 122.820 0.000 0.000 1.898 10 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 10 A C 2.068 179.654 177.584 0.003 0.000 1.181 10 A CA 1.615 53.653 52.037 0.002 0.000 0.620 10 A CB -0.412 18.589 19.000 0.002 0.000 0.819 10 A HN 0.345 nan 8.150 nan 0.000 0.442 11 I N -1.310 119.261 120.570 0.002 0.000 2.480 11 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 11 I C 2.494 178.612 176.117 0.002 0.000 1.124 11 I CA 1.166 62.469 61.300 0.004 0.000 1.444 11 I CB -0.537 37.465 38.000 0.004 0.000 1.098 11 I HN 0.390 nan 8.210 nan 0.000 0.428 12 Q N 1.419 121.218 119.800 -0.001 0.000 2.515 12 Q HA -0.201 4.139 4.340 -0.000 0.000 0.215 12 Q C 1.938 177.933 176.000 -0.008 0.000 0.983 12 Q CA 1.743 57.542 55.803 -0.006 0.000 0.905 12 Q CB 0.068 28.802 28.738 -0.007 0.000 0.961 12 Q HN 0.650 nan 8.270 nan 0.000 0.503 13 S N -2.015 113.683 115.700 -0.003 0.000 2.539 13 S HA 0.098 4.568 4.470 -0.000 0.000 0.226 13 S C 1.585 176.189 174.600 0.007 0.000 1.054 13 S CA -0.300 57.899 58.200 -0.001 0.000 0.910 13 S CB 0.207 63.407 63.200 0.000 0.000 0.818 13 S HN 0.226 nan 8.310 nan 0.000 0.490 14 E N 1.910 122.115 120.200 0.009 0.000 2.122 14 E HA 0.034 4.384 4.350 -0.000 0.000 0.190 14 E C 1.882 178.495 176.600 0.022 0.000 0.977 14 E CA 0.442 56.852 56.400 0.016 0.000 0.820 14 E CB -0.153 29.555 29.700 0.013 0.000 0.770 14 E HN 0.435 nan 8.360 nan 0.000 0.462 15 K N 0.723 121.134 120.400 0.018 0.000 2.063 15 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 15 K C 1.654 178.276 176.600 0.037 0.000 1.048 15 K CA 1.349 57.651 56.287 0.025 0.000 0.928 15 K CB -0.125 32.385 32.500 0.015 0.000 0.713 15 K HN 0.037 nan 8.250 nan 0.000 0.442 16 A N 1.215 124.045 122.820 0.016 0.000 2.238 16 A HA -0.013 4.307 4.320 -0.000 0.000 0.208 16 A C 1.958 179.568 177.584 0.044 0.000 1.177 16 A CA 0.222 52.259 52.037 0.000 0.000 0.804 16 A CB -0.238 18.729 19.000 -0.055 0.000 0.823 16 A HN 0.169 nan 8.150 nan 0.000 0.482 17 R N 0.497 121.026 120.500 0.049 0.000 2.066 17 R HA 0.022 4.362 4.340 -0.000 0.000 0.224 17 R C 1.538 177.882 176.300 0.074 0.000 1.122 17 R CA 1.532 57.664 56.100 0.054 0.000 0.974 17 R CB -0.255 30.066 30.300 0.035 0.000 0.871 17 R HN 0.511 nan 8.270 nan 0.000 0.435 18 K N -0.482 119.961 120.400 0.072 0.000 2.103 18 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 18 K C 2.090 178.740 176.600 0.084 0.000 1.052 18 K CA 1.140 57.464 56.287 0.063 0.000 0.945 18 K CB -0.439 32.088 32.500 0.045 0.000 0.722 18 K HN 0.286 nan 8.250 nan 0.000 0.443 19 H N 1.852 120.928 119.070 0.010 0.000 2.321 19 H HA -0.172 4.384 4.556 -0.000 0.000 0.295 19 H C 1.411 176.746 175.328 0.012 0.000 1.102 19 H CA 1.831 57.886 56.048 0.010 0.000 1.266 19 H CB 0.083 29.851 29.762 0.009 0.000 1.363 19 H HN 0.175 nan 8.280 nan 0.000 0.492 20 N N 0.805 119.676 118.700 0.285 0.000 2.216 20 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 20 N C 2.187 177.732 175.510 0.060 0.000 1.017 20 N CA 1.138 54.300 53.050 0.187 0.000 0.861 20 N CB -0.552 38.034 38.487 0.165 0.000 0.986 20 N HN 0.473 nan 8.380 nan 0.000 0.428 21 A N 1.327 124.176 122.820 0.048 0.000 1.859 21 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 21 A C 2.493 180.079 177.584 0.004 0.000 1.198 21 A CA 2.701 54.752 52.037 0.025 0.000 0.629 21 A CB -1.031 17.983 19.000 0.024 0.000 0.830 21 A HN 0.484 nan 8.150 nan 0.000 0.446 22 S N -0.793 114.896 115.700 -0.019 0.000 2.383 22 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 22 S C 1.895 176.471 174.600 -0.041 0.000 1.026 22 S CA 1.007 59.189 58.200 -0.031 0.000 0.981 22 S CB -0.359 62.813 63.200 -0.046 0.000 0.818 22 S HN 0.519 nan 8.310 nan 0.000 0.472 23 R N 1.015 121.465 120.500 -0.083 0.000 2.193 23 R HA 0.212 4.552 4.340 -0.000 0.000 0.213 23 R C 2.445 178.735 176.300 -0.017 0.000 1.055 23 R CA 0.557 56.609 56.100 -0.079 0.000 0.995 23 R CB -0.482 29.717 30.300 -0.168 0.000 0.893 23 R HN 0.550 nan 8.270 nan 0.000 0.459 24 R N 0.939 121.441 120.500 0.003 0.000 2.052 24 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 24 R C 2.327 178.645 176.300 0.031 0.000 1.145 24 R CA 1.767 57.883 56.100 0.028 0.000 0.952 24 R CB -0.091 30.232 30.300 0.037 0.000 0.847 24 R HN 0.202 nan 8.270 nan 0.000 0.431 25 S N 1.233 116.946 115.700 0.022 0.000 2.359 25 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 25 S C 2.163 176.783 174.600 0.034 0.000 1.039 25 S CA 1.418 59.631 58.200 0.021 0.000 1.042 25 S CB -0.630 62.576 63.200 0.011 0.000 0.915 25 S HN 0.322 nan 8.310 nan 0.000 0.439 26 M N 1.404 121.025 119.600 0.036 0.000 2.609 26 M HA -0.274 4.206 4.480 -0.000 0.000 0.261 26 M C 2.432 178.808 176.300 0.127 0.000 1.061 26 M CA 2.746 58.091 55.300 0.075 0.000 1.068 26 M CB -0.731 31.896 32.600 0.045 0.000 1.258 26 M HN 0.636 nan 8.290 nan 0.000 0.471 27 M N -0.490 119.161 119.600 0.086 0.000 2.117 27 M HA -0.254 4.226 4.480 -0.000 0.000 0.262 27 M C 1.967 178.323 176.300 0.093 0.000 1.065 27 M CA 1.824 57.179 55.300 0.091 0.000 1.114 27 M CB -0.388 32.242 32.600 0.050 0.000 1.361 27 M HN 0.235 nan 8.290 nan 0.000 0.408 28 R N -0.541 119.996 120.500 0.061 0.000 2.120 28 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 28 R C 2.019 178.336 176.300 0.028 0.000 1.123 28 R CA 1.889 58.010 56.100 0.036 0.000 0.975 28 R CB -0.628 29.689 30.300 0.028 0.000 0.866 28 R HN 0.491 nan 8.270 nan 0.000 0.446 29 T N 0.378 114.954 114.554 0.035 0.000 2.770 29 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 29 T C 1.309 175.990 174.700 -0.031 0.000 1.039 29 T CA 1.029 63.119 62.100 -0.017 0.000 1.142 29 T CB -0.205 68.633 68.868 -0.050 0.000 0.868 29 T HN 0.139 nan 8.240 nan 0.000 0.435 30 F N 0.446 120.385 119.950 -0.019 0.000 2.699 30 F HA 0.198 4.725 4.527 -0.000 0.000 0.298 30 F C 1.779 177.569 175.800 -0.016 0.000 1.154 30 F CA 0.387 58.375 58.000 -0.020 0.000 1.457 30 F CB -0.223 38.758 39.000 -0.032 0.000 1.106 30 F HN 0.156 nan 8.300 nan 0.000 0.585 31 I N -0.636 120.014 120.570 0.135 0.000 2.512 31 I HA -0.168 4.002 4.170 -0.000 0.000 0.247 31 I C 1.870 178.052 176.117 0.109 0.000 1.094 31 I CA 0.805 62.155 61.300 0.085 0.000 1.427 31 I CB -0.228 37.756 38.000 -0.026 0.000 1.149 31 I HN -0.162 nan 8.210 nan 0.000 0.438 32 K N 0.882 121.322 120.400 0.066 0.000 2.555 32 K HA -0.120 4.200 4.320 -0.000 0.000 0.193 32 K C 1.810 178.439 176.600 0.048 0.000 1.032 32 K CA 0.426 56.758 56.287 0.076 0.000 1.004 32 K CB 0.047 32.551 32.500 0.007 0.000 0.804 32 K HN 0.187 nan 8.250 nan 0.000 0.496 33 K N 0.656 121.066 120.400 0.016 0.000 2.155 33 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 33 K C 1.649 178.275 176.600 0.043 0.000 1.052 33 K CA 0.770 57.041 56.287 -0.027 0.000 0.948 33 K CB 0.358 32.775 32.500 -0.138 0.000 0.728 33 K HN -0.064 nan 8.250 nan 0.000 0.448 34 V N -0.312 119.660 119.914 0.096 0.000 2.492 34 V HA -0.135 3.985 4.120 -0.000 0.000 0.241 34 V C 1.802 177.951 176.094 0.091 0.000 1.041 34 V CA 1.037 63.398 62.300 0.102 0.000 1.057 34 V CB -0.515 31.390 31.823 0.136 0.000 0.711 34 V HN 0.267 nan 8.190 nan 0.000 0.468 35 Y N 1.218 121.532 120.300 0.023 0.000 2.163 35 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 35 Y C 2.486 178.389 175.900 0.005 0.000 1.136 35 Y CA 1.503 59.610 58.100 0.013 0.000 1.147 35 Y CB -0.114 38.345 38.460 -0.002 0.000 0.987 35 Y HN 0.197 nan 8.280 nan 0.000 0.509 36 A N -0.392 122.571 122.820 0.238 0.000 2.168 36 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 36 A C 1.826 179.460 177.584 0.084 0.000 1.152 36 A CA 1.026 53.144 52.037 0.136 0.000 0.716 36 A CB -0.899 18.139 19.000 0.063 0.000 0.794 36 A HN 0.429 nan 8.150 nan 0.000 0.465 37 A N -0.758 122.104 122.820 0.070 0.000 2.359 37 A HA 0.507 4.827 4.320 -0.000 0.000 0.240 37 A C 1.216 178.814 177.584 0.023 0.000 1.306 37 A CA 0.221 52.280 52.037 0.037 0.000 0.898 37 A CB -0.478 18.540 19.000 0.030 0.000 0.956 37 A HN 0.481 nan 8.150 nan 0.000 0.497 38 I N -2.285 118.303 120.570 0.031 0.000 4.471 38 I HA 0.030 4.200 4.170 -0.000 0.000 0.326 38 I C 1.762 177.894 176.117 0.025 0.000 1.300 38 I CA 0.154 61.457 61.300 0.005 0.000 1.237 38 I CB 0.010 37.983 38.000 -0.046 0.000 1.195 38 I HN 0.239 nan 8.210 nan 0.000 0.427 39 E N 2.113 122.346 120.200 0.055 0.000 2.085 39 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 39 E C 2.336 178.953 176.600 0.028 0.000 0.994 39 E CA 1.552 57.982 56.400 0.049 0.000 0.801 39 E CB -0.089 29.646 29.700 0.058 0.000 0.743 39 E HN 0.514 nan 8.360 nan 0.000 0.453 40 A N 0.626 123.460 122.820 0.023 0.000 1.902 40 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 40 A C 1.802 179.391 177.584 0.009 0.000 1.181 40 A CA 1.437 53.482 52.037 0.014 0.000 0.623 40 A CB -0.568 18.439 19.000 0.012 0.000 0.818 40 A HN 0.382 nan 8.150 nan 0.000 0.443 41 G N -0.475 108.329 108.800 0.007 0.000 2.392 41 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 41 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 41 G C -0.703 174.196 174.900 -0.003 0.000 1.097 41 G CA 0.110 45.210 45.100 0.000 0.000 0.840 41 G HN 0.324 nan 8.290 nan 0.000 0.492 42 D N 1.008 121.406 120.400 -0.003 0.000 2.508 42 D HA 0.389 5.029 4.640 -0.000 0.000 0.224 42 D C 1.702 177.997 176.300 -0.009 0.000 1.171 42 D CA -0.158 53.840 54.000 -0.003 0.000 1.006 42 D CB 0.262 41.063 40.800 0.002 0.000 1.073 42 D HN 0.583 nan 8.370 nan 0.000 0.513 43 K N 1.466 121.859 120.400 -0.011 0.000 2.316 43 K HA -0.334 3.986 4.320 -0.000 0.000 0.197 43 K C 0.838 177.425 176.600 -0.022 0.000 0.736 43 K CA 2.253 58.531 56.287 -0.016 0.000 1.105 43 K CB -0.500 31.993 32.500 -0.012 0.000 1.063 43 K HN 0.370 nan 8.250 nan 0.000 0.624 44 A N -1.164 121.646 122.820 -0.016 0.000 2.573 44 A HA 0.623 4.943 4.320 -0.000 0.000 0.269 44 A C 0.826 178.409 177.584 -0.002 0.000 0.901 44 A CA 0.350 52.376 52.037 -0.018 0.000 1.066 44 A CB 0.726 19.714 19.000 -0.020 0.000 1.221 44 A HN 0.397 nan 8.150 nan 0.000 0.483 45 A N -0.517 122.305 122.820 0.003 0.000 2.178 45 A HA 0.473 4.793 4.320 -0.000 0.000 0.211 45 A C 1.934 179.535 177.584 0.027 0.000 1.157 45 A CA 1.256 53.303 52.037 0.015 0.000 0.780 45 A CB -0.212 18.796 19.000 0.013 0.000 0.828 45 A HN 1.187 nan 8.150 nan 0.000 0.476 46 A N -1.370 121.461 122.820 0.018 0.000 2.169 46 A HA 0.007 4.327 4.320 -0.000 0.000 0.212 46 A C 1.820 179.443 177.584 0.065 0.000 1.153 46 A CA 0.824 52.881 52.037 0.033 0.000 0.756 46 A CB -0.181 18.816 19.000 -0.004 0.000 0.813 46 A HN 0.351 nan 8.150 nan 0.000 0.471 47 Q N -0.270 119.554 119.800 0.041 0.000 2.415 47 Q HA 0.067 4.407 4.340 -0.000 0.000 0.206 47 Q C 1.347 177.425 176.000 0.129 0.000 0.946 47 Q CA 0.633 56.476 55.803 0.068 0.000 0.951 47 Q CB 0.079 28.817 28.738 -0.000 0.000 1.026 47 Q HN 0.782 nan 8.270 nan 0.000 0.510 48 K N -1.609 118.856 120.400 0.108 0.000 2.387 48 K HA 0.202 4.522 4.320 -0.000 0.000 0.197 48 K C 1.473 178.137 176.600 0.107 0.000 1.127 48 K CA 0.691 57.034 56.287 0.094 0.000 0.950 48 K CB 0.377 32.913 32.500 0.061 0.000 1.017 48 K HN 0.037 nan 8.250 nan 0.000 0.519 49 A N 0.368 123.263 122.820 0.125 0.000 2.095 49 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 49 A C 1.688 179.366 177.584 0.156 0.000 1.162 49 A CA 0.079 52.199 52.037 0.139 0.000 0.753 49 A CB -0.489 18.585 19.000 0.123 0.000 0.840 49 A HN 0.444 nan 8.150 nan 0.000 0.468 50 F N 2.184 122.153 119.950 0.031 0.000 2.075 50 F HA -0.246 4.281 4.527 -0.000 0.000 0.297 50 F C 1.694 177.500 175.800 0.010 0.000 1.113 50 F CA 2.288 60.297 58.000 0.016 0.000 1.218 50 F CB -0.337 38.659 39.000 -0.007 0.000 0.984 50 F HN 0.261 nan 8.300 nan 0.000 0.472 51 N N 0.500 119.161 118.700 -0.065 0.000 2.289 51 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 51 N C 1.592 176.987 175.510 -0.192 0.000 1.016 51 N CA 1.326 54.265 53.050 -0.184 0.000 0.872 51 N CB -0.463 38.033 38.487 0.016 0.000 0.973 51 N HN 0.463 nan 8.380 nan 0.000 0.433 52 E N 0.427 120.567 120.200 -0.099 0.000 2.106 52 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 52 E C 1.677 178.122 176.600 -0.257 0.000 0.984 52 E CA 1.093 57.434 56.400 -0.098 0.000 0.806 52 E CB -0.000 29.762 29.700 0.104 0.000 0.750 52 E HN 0.594 nan 8.360 nan 0.000 0.458 53 M N -1.308 118.155 119.600 -0.228 0.000 2.461 53 M HA 0.213 4.693 4.480 -0.000 0.000 0.255 53 M C 1.909 178.026 176.300 -0.304 0.000 1.137 53 M CA 0.621 55.776 55.300 -0.241 0.000 1.086 53 M CB 0.239 32.815 32.600 -0.040 0.000 1.356 53 M HN -0.040 nan 8.290 nan 0.000 0.487 54 Q N 1.900 121.420 119.800 -0.468 0.000 2.112 54 Q HA -0.109 4.231 4.340 -0.000 0.000 0.206 54 Q C -0.754 175.095 176.000 -0.252 0.000 0.987 54 Q CA 2.235 57.767 55.803 -0.452 0.000 0.858 54 Q CB -1.010 27.360 28.738 -0.613 0.000 0.905 54 Q HN 0.444 nan 8.270 nan 0.000 0.420 55 P HA -0.117 nan 4.420 nan 0.000 0.215 55 P C 1.324 178.524 177.300 -0.167 0.000 1.157 55 P CA 1.108 64.102 63.100 -0.176 0.000 0.856 55 P CB -0.224 31.370 31.700 -0.177 0.000 0.786 56 I N -0.593 119.847 120.570 -0.217 0.000 2.399 56 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 56 I C 2.316 178.367 176.117 -0.110 0.000 1.146 56 I CA 1.232 62.415 61.300 -0.194 0.000 1.412 56 I CB -0.396 37.428 38.000 -0.292 0.000 1.076 56 I HN -0.159 nan 8.210 nan 0.000 0.432 57 V N -0.066 119.792 119.914 -0.092 0.000 2.374 57 V HA -0.166 3.954 4.120 -0.000 0.000 0.241 57 V C 2.018 178.089 176.094 -0.039 0.000 1.034 57 V CA 1.480 63.763 62.300 -0.029 0.000 1.037 57 V CB -0.556 31.278 31.823 0.017 0.000 0.682 57 V HN 0.285 nan 8.190 nan 0.000 0.463 58 D N 0.117 120.482 120.400 -0.059 0.000 2.158 58 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 58 D C 2.200 178.452 176.300 -0.081 0.000 0.995 58 D CA 1.494 55.459 54.000 -0.058 0.000 0.846 58 D CB -0.156 40.608 40.800 -0.060 0.000 0.941 58 D HN 0.351 nan 8.370 nan 0.000 0.456 59 R N 0.468 120.916 120.500 -0.087 0.000 2.064 59 R HA -0.103 4.237 4.340 -0.000 0.000 0.228 59 R C 1.946 178.184 176.300 -0.103 0.000 1.144 59 R CA 1.038 57.084 56.100 -0.090 0.000 0.932 59 R CB -0.056 30.194 30.300 -0.084 0.000 0.833 59 R HN 0.020 nan 8.270 nan 0.000 0.429 60 Q N 0.312 120.064 119.800 -0.080 0.000 2.449 60 Q HA -0.129 4.211 4.340 -0.000 0.000 0.214 60 Q C 1.674 177.607 176.000 -0.112 0.000 0.986 60 Q CA 1.264 57.028 55.803 -0.064 0.000 0.893 60 Q CB -0.221 28.502 28.738 -0.025 0.000 0.940 60 Q HN 0.452 nan 8.270 nan 0.000 0.477 61 A N 1.320 124.053 122.820 -0.145 0.000 1.861 61 A HA 0.070 4.390 4.320 -0.000 0.000 0.214 61 A C 2.239 179.418 177.584 -0.674 0.000 1.322 61 A CA 1.414 53.314 52.037 -0.229 0.000 0.601 61 A CB -1.150 17.784 19.000 -0.110 0.000 0.966 61 A HN 0.334 nan 8.150 nan 0.000 0.471 62 A N -1.219 121.302 122.820 -0.497 0.000 2.194 62 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 62 A C 1.389 178.669 177.584 -0.507 0.000 1.162 62 A CA 2.085 53.800 52.037 -0.538 0.000 0.674 62 A CB -0.400 18.516 19.000 -0.140 0.000 0.789 62 A HN 0.354 nan 8.150 nan 0.000 0.470 63 K N -0.175 119.992 120.400 -0.387 0.000 2.432 63 K HA 0.471 4.791 4.320 -0.000 0.000 0.226 63 K C 0.962 177.518 176.600 -0.073 0.000 1.057 63 K CA 0.409 56.611 56.287 -0.142 0.000 1.034 63 K CB -0.465 31.999 32.500 -0.060 0.000 1.561 63 K HN 0.556 nan 8.250 nan 0.000 0.492 64 G N 3.385 112.229 108.800 0.074 0.000 2.629 64 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.313 64 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.313 64 G C 0.582 175.579 174.900 0.161 0.000 1.217 64 G CA 0.224 45.444 45.100 0.199 0.000 0.994 64 G HN 0.618 nan 8.290 nan 0.000 0.549 65 L N -0.681 120.611 121.223 0.114 0.000 5.087 65 L HA -0.383 3.957 4.340 -0.000 0.000 0.053 65 L C 2.717 179.650 176.870 0.104 0.000 2.469 65 L CA 2.774 57.672 54.840 0.096 0.000 1.830 65 L CB -1.277 40.824 42.059 0.069 0.000 2.589 65 L HN 1.090 nan 8.230 nan 0.000 0.833 66 I N -3.395 117.224 120.570 0.082 0.000 2.394 66 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 66 I C 1.704 177.901 176.117 0.133 0.000 1.136 66 I CA 1.092 62.443 61.300 0.086 0.000 1.425 66 I CB -0.400 37.642 38.000 0.070 0.000 1.079 66 I HN 0.584 nan 8.210 nan 0.000 0.425 67 H N 1.879 120.962 119.070 0.022 0.000 1.452 67 H HA -0.310 4.246 4.556 -0.000 0.000 0.090 67 H C 1.018 176.349 175.328 0.006 0.000 2.831 67 H CA 1.864 57.920 56.048 0.014 0.000 1.901 67 H CB -0.569 29.200 29.762 0.011 0.000 2.257 67 H HN 0.447 nan 8.280 nan 0.000 0.961 68 K N -0.865 119.741 120.400 0.342 0.000 2.178 68 K HA -0.263 4.057 4.320 -0.000 0.000 0.116 68 K C 1.056 177.714 176.600 0.097 0.000 1.372 68 K CA 2.226 58.603 56.287 0.150 0.000 0.594 68 K CB -1.026 31.509 32.500 0.059 0.000 0.508 68 K HN 0.855 nan 8.250 nan 0.000 0.990 69 N N 0.570 119.298 118.700 0.046 0.000 2.389 69 N HA 0.103 4.843 4.740 -0.000 0.000 0.260 69 N C 0.673 176.175 175.510 -0.012 0.000 1.191 69 N CA -0.107 52.956 53.050 0.023 0.000 0.885 69 N CB 0.783 39.280 38.487 0.017 0.000 1.162 69 N HN 0.328 nan 8.380 nan 0.000 0.512 70 K N 1.754 122.140 120.400 -0.023 0.000 2.032 70 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 70 K C 2.062 178.578 176.600 -0.141 0.000 1.048 70 K CA 1.730 57.951 56.287 -0.110 0.000 0.927 70 K CB -0.315 32.147 32.500 -0.063 0.000 0.712 70 K HN 0.259 nan 8.250 nan 0.000 0.441 71 A N 0.850 123.669 122.820 -0.002 0.000 1.892 71 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 71 A C 2.340 179.978 177.584 0.090 0.000 1.188 71 A CA 2.353 54.440 52.037 0.083 0.000 0.631 71 A CB -1.389 17.649 19.000 0.063 0.000 0.822 71 A HN 0.502 nan 8.150 nan 0.000 0.447 72 A N 1.076 123.923 122.820 0.046 0.000 1.877 72 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 72 A C 1.898 179.523 177.584 0.068 0.000 1.301 72 A CA 2.613 54.681 52.037 0.053 0.000 0.699 72 A CB -0.776 18.241 19.000 0.028 0.000 0.844 72 A HN 0.759 nan 8.150 nan 0.000 0.464 73 R N -1.203 119.310 120.500 0.022 0.000 2.526 73 R HA 0.124 4.464 4.340 -0.000 0.000 0.223 73 R C 0.861 177.231 176.300 0.117 0.000 1.250 73 R CA 1.187 57.313 56.100 0.043 0.000 1.227 73 R CB -0.633 29.669 30.300 0.005 0.000 1.109 73 R HN 0.658 nan 8.270 nan 0.000 0.499 74 H N 0.108 119.236 119.070 0.097 0.000 2.521 74 H HA 0.286 4.842 4.556 0.000 0.000 0.267 74 H C 0.907 176.331 175.328 0.159 0.000 0.963 74 H CA 0.551 56.675 56.048 0.127 0.000 1.175 74 H CB 0.462 30.291 29.762 0.111 0.000 1.450 74 H HN 0.155 nan 8.280 nan 0.000 0.472 75 K N 0.540 121.122 120.400 0.303 0.000 2.103 75 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 75 K C 2.138 178.857 176.600 0.198 0.000 1.052 75 K CA 0.945 57.439 56.287 0.344 0.000 0.945 75 K CB 0.245 32.932 32.500 0.311 0.000 0.722 75 K HN 0.124 nan 8.250 nan 0.000 0.443 76 A N 2.820 125.720 122.820 0.134 0.000 1.821 76 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 76 A C 1.453 179.056 177.584 0.032 0.000 1.214 76 A CA 1.840 53.914 52.037 0.063 0.000 0.608 76 A CB -0.803 18.231 19.000 0.056 0.000 0.862 76 A HN 0.473 nan 8.150 nan 0.000 0.448 77 N N 0.254 118.992 118.700 0.064 0.000 2.466 77 N HA 0.081 4.821 4.740 -0.000 0.000 0.211 77 N C 0.531 176.054 175.510 0.022 0.000 1.256 77 N CA 0.384 53.464 53.050 0.049 0.000 0.840 77 N CB 0.090 38.630 38.487 0.088 0.000 1.079 77 N HN 0.550 nan 8.380 nan 0.000 0.466 78 L N -1.515 119.698 121.223 -0.017 0.000 2.694 78 L HA 0.139 4.479 4.340 -0.000 0.000 0.228 78 L C 1.416 178.157 176.870 -0.215 0.000 1.048 78 L CA 0.296 55.061 54.840 -0.125 0.000 0.887 78 L CB 0.018 42.075 42.059 -0.003 0.000 1.265 78 L HN 0.045 nan 8.230 nan 0.000 0.492 79 T N 0.257 114.669 114.554 -0.236 0.000 2.737 79 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 79 T C 1.693 176.261 174.700 -0.221 0.000 1.038 79 T CA 1.419 63.301 62.100 -0.362 0.000 1.144 79 T CB -0.121 68.548 68.868 -0.331 0.000 0.866 79 T HN 0.402 nan 8.240 nan 0.000 0.434 80 A N 0.838 123.576 122.820 -0.136 0.000 2.121 80 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 80 A C 1.777 179.305 177.584 -0.093 0.000 1.154 80 A CA 0.836 52.817 52.037 -0.094 0.000 0.679 80 A CB -0.346 18.622 19.000 -0.054 0.000 0.795 80 A HN 0.502 nan 8.150 nan 0.000 0.458 81 Q N -0.400 119.328 119.800 -0.120 0.000 2.296 81 Q HA 0.361 4.701 4.340 -0.000 0.000 0.273 81 Q C 0.407 176.322 176.000 -0.141 0.000 0.900 81 Q CA 0.091 55.821 55.803 -0.121 0.000 0.993 81 Q CB -0.086 28.561 28.738 -0.152 0.000 1.132 81 Q HN 0.927 nan 8.270 nan 0.000 0.439 82 I N -6.322 114.169 120.570 -0.133 0.000 5.167 82 I HA 0.098 4.268 4.170 -0.000 0.000 0.380 82 I C 1.255 177.311 176.117 -0.102 0.000 1.141 82 I CA -0.218 61.010 61.300 -0.119 0.000 1.534 82 I CB -0.110 37.803 38.000 -0.146 0.000 2.035 82 I HN -0.058 nan 8.210 nan 0.000 0.670 83 N N 2.771 121.405 118.700 -0.110 0.000 2.519 83 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 83 N C 1.432 176.906 175.510 -0.060 0.000 1.062 83 N CA 1.358 54.357 53.050 -0.086 0.000 0.910 83 N CB -0.050 38.385 38.487 -0.087 0.000 0.958 83 N HN 0.433 nan 8.380 nan 0.000 0.445 84 K N -0.706 119.660 120.400 -0.058 0.000 2.379 84 K HA 0.198 4.518 4.320 -0.000 0.000 0.194 84 K C 0.594 177.172 176.600 -0.036 0.000 1.031 84 K CA 0.212 56.474 56.287 -0.041 0.000 1.037 84 K CB 0.572 33.050 32.500 -0.036 0.000 0.824 84 K HN 0.175 nan 8.250 nan 0.000 0.516 85 L N 0.392 121.590 121.223 -0.042 0.000 3.066 85 L HA 0.343 4.683 4.340 -0.000 0.000 0.265 85 L C -0.264 176.586 176.870 -0.033 0.000 1.232 85 L CA -0.427 54.392 54.840 -0.034 0.000 1.031 85 L CB 0.974 43.013 42.059 -0.033 0.000 1.379 85 L HN 0.006 nan 8.230 nan 0.000 0.563 86 A N 0.000 122.798 122.820 -0.037 0.000 2.254 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 86 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 86 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486