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 1bik_1_A DATA FIRST_RESID 25 DATA SEQUENCE ScQLGYSAGP cMGMTSRYFY NGTSMAcETF QYGGcMGNGN NFVTEKEcLQ DATA SEQUENCE TcRTVAAcNL PIVRGPcRAF IQLWAFDAVK GKcVLFPYGG cQGNGNKFYS DATA SEQUENCE EKEcREYcGV 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.701 174.600 0.168 0.000 1.055 25 S CA 0.000 58.260 58.200 0.099 0.000 1.107 25 S CB 0.000 63.253 63.200 0.088 0.000 0.593 26 c N 3.286 122.005 118.600 0.199 0.000 2.403 26 c HA -0.054 4.511 4.570 -0.008 0.000 0.282 26 c C 3.220 177.510 174.090 0.333 0.000 1.297 26 c CA 2.021 58.523 56.329 0.288 0.000 1.785 26 c CB -1.559 41.022 42.510 0.119 0.000 1.963 26 c HN 0.820 nan 8.230 nan 0.000 0.507 27 Q N -0.121 119.803 119.800 0.207 0.000 2.331 27 Q HA 0.298 4.633 4.340 -0.008 0.000 0.203 27 Q C 0.967 177.045 176.000 0.131 0.000 0.944 27 Q CA 0.589 56.492 55.803 0.167 0.000 0.892 27 Q CB -0.458 28.347 28.738 0.111 0.000 0.983 27 Q HN 0.796 nan 8.270 nan 0.000 0.482 28 L N 1.057 122.351 121.223 0.119 0.000 2.439 28 L HA 0.465 4.801 4.340 -0.008 0.000 0.269 28 L C 1.161 178.071 176.870 0.067 0.000 1.179 28 L CA -0.486 54.393 54.840 0.066 0.000 0.828 28 L CB 0.690 42.775 42.059 0.042 0.000 1.106 28 L HN 0.418 nan 8.230 nan 0.000 0.467 29 G N 0.939 109.724 108.800 -0.026 0.000 2.599 29 G HA2 0.214 4.170 3.960 -0.008 0.000 0.264 29 G HA3 0.214 4.170 3.960 -0.008 0.000 0.264 29 G C -0.694 174.054 174.900 -0.253 0.000 1.200 29 G CA -0.443 44.588 45.100 -0.115 0.000 0.896 29 G HN 0.614 nan 8.290 nan 0.000 0.536 30 Y N -0.890 119.064 120.300 -0.577 0.000 2.326 30 Y HA 0.595 5.140 4.550 -0.009 0.000 0.333 30 Y C 0.370 175.948 175.900 -0.538 0.000 1.240 30 Y CA -0.964 56.628 58.100 -0.847 0.000 1.365 30 Y CB 1.119 38.460 38.460 -1.864 0.000 1.289 30 Y HN 0.415 nan 8.280 nan 0.000 0.548 31 S N 1.888 117.428 115.700 -0.266 0.000 2.707 31 S HA 0.623 5.089 4.470 -0.008 0.000 0.303 31 S C 0.349 175.145 174.600 0.326 0.000 1.132 31 S CA -0.216 57.955 58.200 -0.048 0.000 1.046 31 S CB 0.848 64.036 63.200 -0.020 0.000 1.004 31 S HN 1.132 nan 8.310 nan 0.000 0.483 32 A N 3.824 126.863 122.820 0.364 0.000 2.014 32 A HA 0.550 4.866 4.320 -0.008 0.000 0.218 32 A C 1.464 179.215 177.584 0.278 0.000 1.163 32 A CA 0.910 53.229 52.037 0.470 0.000 0.652 32 A CB -1.324 17.870 19.000 0.322 0.000 0.808 32 A HN 2.193 nan 8.150 nan 0.000 0.449 33 G N -1.288 107.618 108.800 0.177 0.000 2.781 33 G HA2 -0.105 3.850 3.960 -0.008 0.000 0.683 33 G HA3 -0.105 3.850 3.960 -0.008 0.000 0.683 33 G C -1.277 173.636 174.900 0.021 0.000 1.390 33 G CA -0.152 45.004 45.100 0.093 0.000 0.850 33 G HN 0.260 nan 8.290 nan 0.000 0.557 34 P HA 0.164 nan 4.420 nan 0.000 0.240 34 P C 1.106 178.384 177.300 -0.037 0.000 1.190 34 P CA 0.640 63.731 63.100 -0.015 0.000 0.781 34 P CB 0.086 31.781 31.700 -0.009 0.000 0.931 35 c N 0.259 118.817 118.600 -0.069 0.000 2.633 35 c HA 0.268 4.834 4.570 -0.008 0.000 0.345 35 c C 2.103 176.137 174.090 -0.093 0.000 1.384 35 c CA -0.169 56.107 56.329 -0.089 0.000 2.418 35 c CB -0.149 42.288 42.510 -0.122 0.000 2.425 35 c HN 0.184 nan 8.230 nan 0.000 0.705 36 M N 0.853 120.403 119.600 -0.083 0.000 2.346 36 M HA 0.167 4.643 4.480 -0.008 0.000 0.280 36 M C 1.122 177.373 176.300 -0.081 0.000 1.075 36 M CA 0.179 55.437 55.300 -0.070 0.000 0.989 36 M CB -0.018 32.554 32.600 -0.045 0.000 1.447 36 M HN 0.856 nan 8.290 nan 0.000 0.511 37 G N 2.061 110.794 108.800 -0.111 0.000 3.343 37 G HA2 0.308 4.263 3.960 -0.008 0.000 0.264 37 G HA3 0.308 4.263 3.960 -0.008 0.000 0.264 37 G C 0.366 175.190 174.900 -0.126 0.000 0.884 37 G CA -0.492 44.545 45.100 -0.104 0.000 1.916 37 G HN 0.125 nan 8.290 nan 0.000 0.618 38 M N 1.524 121.064 119.600 -0.099 0.000 2.290 38 M HA 0.138 4.614 4.480 -0.008 0.000 0.356 38 M C 0.261 176.515 176.300 -0.078 0.000 1.448 38 M CA 0.869 56.115 55.300 -0.091 0.000 0.993 38 M CB -0.531 32.034 32.600 -0.059 0.000 1.934 38 M HN 0.136 nan 8.290 nan 0.000 0.461 39 T N 1.537 116.042 114.554 -0.082 0.000 2.900 39 T HA 0.332 4.678 4.350 -0.008 0.000 0.303 39 T C -0.299 174.320 174.700 -0.135 0.000 1.142 39 T CA -0.634 61.425 62.100 -0.068 0.000 1.007 39 T CB 1.969 70.831 68.868 -0.010 0.000 1.156 39 T HN 0.544 nan 8.240 nan 0.000 0.490 40 S N 1.945 117.555 115.700 -0.150 0.000 2.489 40 S HA 0.581 5.047 4.470 -0.008 0.000 0.277 40 S C -0.156 174.259 174.600 -0.309 0.000 1.230 40 S CA -0.669 57.382 58.200 -0.249 0.000 1.053 40 S CB 0.113 63.193 63.200 -0.200 0.000 0.955 40 S HN 0.361 nan 8.310 nan 0.000 0.488 41 R N 1.713 121.894 120.500 -0.532 0.000 2.855 41 R HA 0.415 4.750 4.340 -0.008 0.000 0.266 41 R C -1.588 174.538 176.300 -0.291 0.000 1.034 41 R CA -0.628 55.215 56.100 -0.429 0.000 0.944 41 R CB 0.927 30.877 30.300 -0.582 0.000 1.219 41 R HN 0.562 nan 8.270 nan 0.000 0.474 42 Y N 0.746 121.195 120.300 0.248 0.000 2.387 42 Y HA 0.464 5.011 4.550 -0.006 0.000 0.336 42 Y C 0.079 176.419 175.900 0.733 0.000 1.067 42 Y CA -0.603 57.750 58.100 0.422 0.000 1.114 42 Y CB 1.302 39.922 38.460 0.266 0.000 1.208 42 Y HN 0.452 nan 8.280 nan 0.000 0.458 43 F N 1.439 121.739 119.950 0.583 0.000 2.578 43 F HA 0.508 5.030 4.527 -0.008 0.000 0.311 43 F C -1.762 174.246 175.800 0.346 0.000 1.094 43 F CA -1.899 56.365 58.000 0.439 0.000 0.923 43 F CB 0.695 39.746 39.000 0.085 0.000 1.230 43 F HN 0.404 nan 8.300 nan 0.000 0.450 44 Y N 4.232 124.604 120.300 0.119 0.000 2.436 44 Y HA 0.317 4.863 4.550 -0.008 0.000 0.336 44 Y C -0.346 175.480 175.900 -0.123 0.000 1.049 44 Y CA -0.379 57.675 58.100 -0.077 0.000 1.294 44 Y CB 0.369 38.856 38.460 0.044 0.000 1.179 44 Y HN 0.787 nan 8.280 nan 0.000 0.520 45 N N 4.498 122.609 118.700 -0.981 0.000 2.527 45 N HA 0.160 4.895 4.740 -0.008 0.000 0.236 45 N C 0.836 175.825 175.510 -0.868 0.000 0.999 45 N CA 0.383 53.034 53.050 -0.666 0.000 0.935 45 N CB 1.204 39.410 38.487 -0.468 0.000 1.132 45 N HN 1.047 nan 8.380 nan 0.000 0.511 46 G N 1.903 110.326 108.800 -0.628 0.000 2.559 46 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.216 46 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.216 46 G C 1.051 175.876 174.900 -0.125 0.000 1.126 46 G CA 0.776 45.687 45.100 -0.316 0.000 0.778 46 G HN 0.538 nan 8.290 nan 0.000 0.543 47 T N 0.677 115.158 114.554 -0.121 0.000 2.939 47 T HA -0.056 4.289 4.350 -0.008 0.000 0.254 47 T C 2.789 177.451 174.700 -0.062 0.000 1.041 47 T CA 1.448 63.518 62.100 -0.050 0.000 1.142 47 T CB -0.106 68.751 68.868 -0.017 0.000 0.874 47 T HN 0.476 nan 8.240 nan 0.000 0.452 48 S N 0.987 116.620 115.700 -0.112 0.000 2.528 48 S HA 0.171 4.636 4.470 -0.008 0.000 0.219 48 S C 1.070 175.605 174.600 -0.108 0.000 0.985 48 S CA -0.060 58.083 58.200 -0.094 0.000 0.914 48 S CB -0.605 62.534 63.200 -0.102 0.000 0.776 48 S HN 0.432 nan 8.310 nan 0.000 0.526 49 M N 0.398 119.895 119.600 -0.172 0.000 2.302 49 M HA -0.203 4.272 4.480 -0.008 0.000 0.200 49 M C -0.052 176.215 176.300 -0.056 0.000 0.366 49 M CA 0.625 55.882 55.300 -0.073 0.000 0.440 49 M CB -2.034 30.594 32.600 0.046 0.000 1.475 49 M HN 0.644 nan 8.290 nan 0.000 0.905 50 A N -0.524 122.168 122.820 -0.213 0.000 2.486 50 A HA 0.695 5.010 4.320 -0.008 0.000 0.300 50 A C -0.457 177.007 177.584 -0.201 0.000 1.048 50 A CA -0.634 51.324 52.037 -0.131 0.000 0.696 50 A CB 1.333 20.269 19.000 -0.107 0.000 1.278 50 A HN 0.426 nan 8.150 nan 0.000 0.405 51 c N 1.791 120.354 118.600 -0.062 0.000 2.499 51 c HA 0.550 5.115 4.570 -0.008 0.000 0.386 51 c C 0.694 174.775 174.090 -0.015 0.000 1.293 51 c CA 0.041 56.343 56.329 -0.046 0.000 1.884 51 c CB -0.881 41.643 42.510 0.023 0.000 2.509 51 c HN 0.884 nan 8.230 nan 0.000 0.566 52 E N 0.520 120.586 120.200 -0.223 0.000 2.355 52 E HA 0.563 4.908 4.350 -0.008 0.000 0.261 52 E C -0.354 176.295 176.600 0.082 0.000 0.943 52 E CA -0.535 55.810 56.400 -0.091 0.000 0.806 52 E CB 1.605 31.181 29.700 -0.207 0.000 1.286 52 E HN 0.724 nan 8.360 nan 0.000 0.424 53 T N -1.063 113.525 114.554 0.057 0.000 2.943 53 T HA 0.720 5.065 4.350 -0.008 0.000 0.284 53 T C -0.566 174.241 174.700 0.179 0.000 1.015 53 T CA -0.769 61.309 62.100 -0.037 0.000 1.042 53 T CB 0.508 69.202 68.868 -0.290 0.000 1.055 53 T HN 0.456 nan 8.240 nan 0.000 0.500 54 F N -1.412 118.449 119.950 -0.148 0.000 2.678 54 F HA 0.558 5.082 4.527 -0.006 0.000 0.308 54 F C -1.311 174.412 175.800 -0.129 0.000 1.118 54 F CA -1.357 56.475 58.000 -0.281 0.000 0.959 54 F CB 1.348 39.880 39.000 -0.780 0.000 1.305 54 F HN 0.347 nan 8.300 nan 0.000 0.443 55 Q N 2.816 122.533 119.800 -0.138 0.000 2.307 55 Q HA 0.176 4.512 4.340 -0.008 0.000 0.259 55 Q C -1.472 174.512 176.000 -0.028 0.000 0.998 55 Q CA -0.158 55.564 55.803 -0.134 0.000 0.923 55 Q CB 1.133 29.853 28.738 -0.030 0.000 1.196 55 Q HN 0.768 nan 8.270 nan 0.000 0.416 56 Y N 0.473 120.579 120.300 -0.323 0.000 2.320 56 Y HA 0.457 5.005 4.550 -0.004 0.000 0.334 56 Y C 1.238 177.112 175.900 -0.043 0.000 1.055 56 Y CA -0.649 57.374 58.100 -0.129 0.000 1.143 56 Y CB 1.336 39.633 38.460 -0.273 0.000 1.193 56 Y HN 0.670 nan 8.280 nan 0.000 0.477 57 G N 2.329 110.851 108.800 -0.463 0.000 2.598 57 G HA2 0.236 4.191 3.960 -0.008 0.000 0.215 57 G HA3 0.236 4.191 3.960 -0.008 0.000 0.215 57 G C 1.077 175.621 174.900 -0.593 0.000 1.131 57 G CA 0.461 45.300 45.100 -0.435 0.000 0.785 57 G HN 1.668 nan 8.290 nan 0.000 0.539 58 G N -1.924 106.152 108.800 -1.205 0.000 2.201 58 G HA2 -0.149 3.807 3.960 -0.008 0.000 0.212 58 G HA3 -0.149 3.807 3.960 -0.008 0.000 0.212 58 G C 0.364 175.046 174.900 -0.363 0.000 0.994 58 G CA 0.375 45.097 45.100 -0.629 0.000 0.644 58 G HN 1.693 nan 8.290 nan 0.000 0.508 59 c N -1.839 116.532 118.600 -0.382 0.000 3.285 59 c HA 0.772 5.337 4.570 -0.008 0.000 0.325 59 c C 0.491 174.623 174.090 0.070 0.000 1.304 59 c CA -0.139 56.168 56.329 -0.035 0.000 1.319 59 c CB 1.233 43.719 42.510 -0.041 0.000 1.640 59 c HN 1.489 nan 8.230 nan 0.000 0.477 60 M N 1.321 121.003 119.600 0.136 0.000 2.917 60 M HA -0.074 4.401 4.480 -0.008 0.000 0.176 60 M C 0.317 176.737 176.300 0.201 0.000 1.181 60 M CA 1.459 56.837 55.300 0.130 0.000 0.723 60 M CB -2.224 30.417 32.600 0.067 0.000 1.207 60 M HN 1.461 nan 8.290 nan 0.000 0.761 61 G N 1.526 110.468 108.800 0.237 0.000 3.212 61 G HA2 0.803 4.758 3.960 -0.008 0.000 0.188 61 G HA3 0.803 4.758 3.960 -0.008 0.000 0.188 61 G C -0.082 174.859 174.900 0.068 0.000 1.254 61 G CA 0.177 45.398 45.100 0.202 0.000 0.957 61 G HN 0.644 nan 8.290 nan 0.000 0.596 62 N N -2.533 116.177 118.700 0.017 0.000 2.966 62 N HA 0.500 5.235 4.740 -0.008 0.000 0.314 62 N C 1.071 176.546 175.510 -0.058 0.000 1.397 62 N CA 0.018 53.059 53.050 -0.015 0.000 0.776 62 N CB 0.828 39.305 38.487 -0.017 0.000 1.576 62 N HN 0.582 nan 8.380 nan 0.000 0.592 63 G N -1.187 107.577 108.800 -0.059 0.000 2.534 63 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.217 63 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.217 63 G C 0.358 175.137 174.900 -0.202 0.000 1.128 63 G CA 0.283 45.309 45.100 -0.124 0.000 0.784 63 G HN 0.633 nan 8.290 nan 0.000 0.542 64 N N 1.477 120.150 118.700 -0.045 0.000 3.050 64 N HA 0.053 4.788 4.740 -0.008 0.000 0.289 64 N C -1.016 174.545 175.510 0.084 0.000 1.209 64 N CA -0.130 52.986 53.050 0.110 0.000 1.154 64 N CB -0.519 38.109 38.487 0.234 0.000 1.444 64 N HN 0.199 nan 8.380 nan 0.000 0.529 65 N N 2.473 121.022 118.700 -0.252 0.000 2.599 65 N HA 0.180 4.915 4.740 -0.008 0.000 0.283 65 N C -1.845 173.441 175.510 -0.373 0.000 1.160 65 N CA -0.203 52.812 53.050 -0.059 0.000 0.869 65 N CB 0.275 38.653 38.487 -0.181 0.000 1.448 65 N HN -0.041 nan 8.380 nan 0.000 0.535 66 F N 1.199 121.284 119.950 0.225 0.000 2.577 66 F HA 0.445 4.967 4.527 -0.008 0.000 0.318 66 F C 1.375 177.299 175.800 0.206 0.000 1.065 66 F CA -0.826 57.274 58.000 0.167 0.000 0.929 66 F CB 1.745 40.837 39.000 0.154 0.000 1.237 66 F HN 0.072 nan 8.300 nan 0.000 0.468 67 V N -0.416 119.695 119.914 0.329 0.000 2.649 67 V HA -0.012 4.103 4.120 -0.008 0.000 0.248 67 V C 0.719 177.005 176.094 0.321 0.000 1.054 67 V CA 1.559 64.012 62.300 0.254 0.000 1.073 67 V CB -0.435 31.472 31.823 0.141 0.000 0.699 67 V HN 0.871 nan 8.190 nan 0.000 0.463 68 T N -3.487 111.170 114.554 0.172 0.000 2.907 68 T HA 0.379 4.724 4.350 -0.008 0.000 0.292 68 T C 0.568 174.951 174.700 -0.529 0.000 1.043 68 T CA -0.390 61.638 62.100 -0.120 0.000 1.003 68 T CB 2.553 71.357 68.868 -0.107 0.000 1.084 68 T HN 0.195 nan 8.240 nan 0.000 0.483 69 E N 0.707 120.321 120.200 -0.977 0.000 2.204 69 E HA -0.131 4.214 4.350 -0.008 0.000 0.194 69 E C 1.823 178.168 176.600 -0.425 0.000 0.989 69 E CA 0.809 56.697 56.400 -0.853 0.000 0.824 69 E CB 0.039 29.337 29.700 -0.671 0.000 0.756 69 E HN 0.723 nan 8.360 nan 0.000 0.477 70 K N 0.837 121.004 120.400 -0.388 0.000 2.002 70 K HA -0.214 4.101 4.320 -0.008 0.000 0.209 70 K C 2.082 178.412 176.600 -0.450 0.000 1.048 70 K CA 1.640 57.587 56.287 -0.566 0.000 0.930 70 K CB -0.050 31.992 32.500 -0.763 0.000 0.714 70 K HN 0.079 nan 8.250 nan 0.000 0.438 71 E N 0.248 120.240 120.200 -0.346 0.000 2.049 71 E HA -0.267 4.079 4.350 -0.008 0.000 0.198 71 E C 2.226 178.473 176.600 -0.587 0.000 1.007 71 E CA 1.505 57.745 56.400 -0.267 0.000 0.809 71 E CB -0.299 29.391 29.700 -0.018 0.000 0.749 71 E HN 0.486 nan 8.360 nan 0.000 0.450 72 c N 0.735 118.815 118.600 -0.867 0.000 2.393 72 c HA -0.161 4.404 4.570 -0.008 0.000 0.276 72 c C 2.693 176.350 174.090 -0.722 0.000 1.215 72 c CA 0.841 56.350 56.329 -1.365 0.000 1.743 72 c CB -1.130 40.971 42.510 -0.682 0.000 2.044 72 c HN 0.376 nan 8.230 nan 0.000 0.464 73 L N 0.096 121.064 121.223 -0.425 0.000 2.027 73 L HA -0.165 4.171 4.340 -0.008 0.000 0.206 73 L C 2.921 179.639 176.870 -0.253 0.000 1.074 73 L CA 1.783 56.455 54.840 -0.280 0.000 0.745 73 L CB -0.815 41.143 42.059 -0.168 0.000 0.898 73 L HN 0.464 nan 8.230 nan 0.000 0.433 74 Q N -0.995 118.676 119.800 -0.214 0.000 2.291 74 Q HA -0.145 4.191 4.340 -0.008 0.000 0.205 74 Q C 2.016 177.966 176.000 -0.084 0.000 0.970 74 Q CA 1.661 57.400 55.803 -0.105 0.000 0.876 74 Q CB -0.060 28.627 28.738 -0.086 0.000 0.935 74 Q HN 0.489 nan 8.270 nan 0.000 0.455 75 T N -0.718 113.722 114.554 -0.191 0.000 2.852 75 T HA -0.046 4.299 4.350 -0.008 0.000 0.256 75 T C 1.740 176.351 174.700 -0.148 0.000 1.038 75 T CA 0.747 62.778 62.100 -0.116 0.000 1.141 75 T CB 0.059 68.891 68.868 -0.060 0.000 0.869 75 T HN 0.321 nan 8.240 nan 0.000 0.439 76 c N 0.908 119.306 118.600 -0.336 0.000 2.912 76 c HA 0.388 4.954 4.570 -0.008 0.000 0.274 76 c C 1.310 174.963 174.090 -0.729 0.000 1.248 76 c CA -1.055 54.931 56.329 -0.573 0.000 1.694 76 c CB -0.781 41.189 42.510 -0.900 0.000 2.024 76 c HN 0.398 nan 8.230 nan 0.000 0.605 77 R N 2.114 122.369 120.500 -0.409 0.000 2.679 77 R HA 0.291 4.626 4.340 -0.008 0.000 0.268 77 R C 0.361 176.694 176.300 0.055 0.000 1.044 77 R CA 1.023 56.998 56.100 -0.208 0.000 1.105 77 R CB 0.585 30.760 30.300 -0.207 0.000 0.989 77 R HN 0.544 nan 8.270 nan 0.000 0.447 78 T N -1.184 113.439 114.554 0.116 0.000 2.883 78 T HA 0.243 4.589 4.350 -0.008 0.000 0.284 78 T C 1.069 175.915 174.700 0.243 0.000 1.041 78 T CA -0.429 61.770 62.100 0.166 0.000 1.007 78 T CB 1.352 70.276 68.868 0.094 0.000 1.220 78 T HN 0.418 nan 8.240 nan 0.000 0.552 79 V N -1.366 118.642 119.914 0.157 0.000 3.510 79 V HA 0.311 4.427 4.120 -0.008 0.000 0.270 79 V C 2.410 178.561 176.094 0.094 0.000 1.201 79 V CA 1.157 63.538 62.300 0.135 0.000 1.166 79 V CB -1.762 30.073 31.823 0.020 0.000 0.825 79 V HN 1.006 nan 8.190 nan 0.000 0.484 80 A N 0.548 123.424 122.820 0.094 0.000 2.119 80 A HA 0.349 4.664 4.320 -0.008 0.000 0.217 80 A C 2.355 179.989 177.584 0.084 0.000 1.153 80 A CA 1.325 53.408 52.037 0.077 0.000 0.692 80 A CB -0.554 18.491 19.000 0.076 0.000 0.799 80 A HN 0.919 nan 8.150 nan 0.000 0.458 81 A N -0.958 121.924 122.820 0.103 0.000 2.067 81 A HA -0.105 4.210 4.320 -0.008 0.000 0.219 81 A C 2.036 179.688 177.584 0.114 0.000 1.158 81 A CA 1.419 53.503 52.037 0.079 0.000 0.661 81 A CB -1.131 17.890 19.000 0.034 0.000 0.801 81 A HN 0.608 nan 8.150 nan 0.000 0.452 82 c N -0.365 118.316 118.600 0.135 0.000 2.432 82 c HA -0.060 4.505 4.570 -0.008 0.000 0.282 82 c C 2.115 176.329 174.090 0.206 0.000 1.388 82 c CA 1.063 57.478 56.329 0.144 0.000 1.777 82 c CB -1.864 40.592 42.510 -0.092 0.000 1.882 82 c HN 0.721 nan 8.230 nan 0.000 0.520 83 N N 0.152 118.929 118.700 0.129 0.000 2.353 83 N HA 0.172 4.907 4.740 -0.008 0.000 0.185 83 N C 0.094 175.652 175.510 0.079 0.000 1.098 83 N CA 0.067 53.183 53.050 0.111 0.000 0.872 83 N CB 0.046 38.578 38.487 0.075 0.000 0.970 83 N HN 0.466 nan 8.380 nan 0.000 0.467 84 L N 1.989 123.252 121.223 0.067 0.000 2.436 84 L HA 0.273 4.608 4.340 -0.008 0.000 0.265 84 L C -1.772 175.102 176.870 0.006 0.000 1.168 84 L CA -1.809 53.046 54.840 0.026 0.000 0.815 84 L CB 0.166 42.227 42.059 0.002 0.000 1.109 84 L HN -0.031 nan 8.230 nan 0.000 0.462 85 P HA 0.104 nan 4.420 nan 0.000 0.272 85 P C -0.664 176.575 177.300 -0.102 0.000 1.223 85 P CA -0.136 62.937 63.100 -0.046 0.000 0.784 85 P CB 0.756 32.437 31.700 -0.032 0.000 0.923 86 I N 1.691 122.163 120.570 -0.164 0.000 2.363 86 I HA 0.118 4.283 4.170 -0.008 0.000 0.292 86 I C 0.156 176.133 176.117 -0.232 0.000 1.075 86 I CA -0.466 60.629 61.300 -0.342 0.000 1.333 86 I CB 0.693 38.416 38.000 -0.463 0.000 1.415 86 I HN -0.019 nan 8.210 nan 0.000 0.502 87 V N 7.518 127.337 119.914 -0.159 0.000 2.384 87 V HA 0.255 4.371 4.120 -0.008 0.000 0.287 87 V C 0.999 177.276 176.094 0.306 0.000 1.020 87 V CA -0.599 61.732 62.300 0.051 0.000 0.850 87 V CB 1.603 33.461 31.823 0.059 0.000 0.987 87 V HN 0.750 nan 8.190 nan 0.000 0.436 88 R N 4.041 124.743 120.500 0.337 0.000 2.119 88 R HA 0.335 4.670 4.340 -0.008 0.000 0.222 88 R C 0.957 177.453 176.300 0.327 0.000 1.088 88 R CA 1.255 57.636 56.100 0.467 0.000 0.984 88 R CB -0.086 30.430 30.300 0.359 0.000 0.884 88 R HN 1.159 nan 8.270 nan 0.000 0.447 89 G N -0.551 108.381 108.800 0.221 0.000 2.795 89 G HA2 -0.175 3.781 3.960 -0.008 0.000 0.664 89 G HA3 -0.175 3.781 3.960 -0.008 0.000 0.664 89 G C -1.859 173.063 174.900 0.037 0.000 1.381 89 G CA -0.319 44.857 45.100 0.127 0.000 0.853 89 G HN 0.224 nan 8.290 nan 0.000 0.545 90 P HA 0.176 nan 4.420 nan 0.000 0.240 90 P C 0.939 178.179 177.300 -0.100 0.000 1.190 90 P CA 0.633 63.717 63.100 -0.028 0.000 0.781 90 P CB 0.123 31.815 31.700 -0.013 0.000 0.931 91 c N 0.642 119.125 118.600 -0.195 0.000 2.403 91 c HA 0.346 4.911 4.570 -0.008 0.000 0.361 91 c C 1.810 175.582 174.090 -0.531 0.000 1.274 91 c CA -0.541 55.613 56.329 -0.292 0.000 2.433 91 c CB 0.462 42.797 42.510 -0.293 0.000 2.323 91 c HN 0.229 nan 8.230 nan 0.000 0.614 92 R N 0.444 120.613 120.500 -0.551 0.000 2.629 92 R HA 0.244 4.579 4.340 -0.008 0.000 0.386 92 R C 0.030 175.887 176.300 -0.738 0.000 1.071 92 R CA -0.064 55.514 56.100 -0.870 0.000 1.104 92 R CB 0.196 30.318 30.300 -0.297 0.000 1.370 92 R HN 0.644 nan 8.270 nan 0.000 0.574 93 A N 1.481 123.954 122.820 -0.578 0.000 3.126 93 A HA 0.304 4.619 4.320 -0.008 0.000 0.268 93 A C -0.356 177.031 177.584 -0.329 0.000 1.605 93 A CA -0.447 51.402 52.037 -0.314 0.000 1.305 93 A CB -0.656 18.215 19.000 -0.214 0.000 1.160 93 A HN 0.137 nan 8.150 nan 0.000 0.609 94 F N 1.159 121.039 119.950 -0.115 0.000 2.608 94 F HA 0.281 4.804 4.527 -0.006 0.000 0.380 94 F C 0.772 176.505 175.800 -0.112 0.000 1.083 94 F CA 0.459 58.382 58.000 -0.129 0.000 1.266 94 F CB 0.240 39.177 39.000 -0.104 0.000 1.076 94 F HN 0.494 nan 8.300 nan 0.000 0.574 95 I N 0.249 120.854 120.570 0.059 0.000 2.619 95 I HA 0.465 4.630 4.170 -0.008 0.000 0.292 95 I C -1.232 174.829 176.117 -0.094 0.000 1.100 95 I CA -1.178 60.123 61.300 0.001 0.000 1.043 95 I CB 2.071 40.084 38.000 0.022 0.000 1.239 95 I HN 0.405 nan 8.210 nan 0.000 0.420 96 Q N 4.670 124.389 119.800 -0.134 0.000 2.349 96 Q HA 0.550 4.885 4.340 -0.008 0.000 0.254 96 Q C -1.086 174.725 176.000 -0.316 0.000 0.980 96 Q CA -0.614 55.028 55.803 -0.269 0.000 0.924 96 Q CB 1.623 30.224 28.738 -0.230 0.000 1.209 96 Q HN 0.449 nan 8.270 nan 0.000 0.445 97 L N 1.493 122.426 121.223 -0.484 0.000 2.260 97 L HA 0.571 4.906 4.340 -0.008 0.000 0.265 97 L C -0.865 175.827 176.870 -0.297 0.000 1.015 97 L CA -0.731 53.897 54.840 -0.354 0.000 0.826 97 L CB 0.839 42.668 42.059 -0.383 0.000 1.373 97 L HN 0.576 nan 8.230 nan 0.000 0.450 98 W N -0.052 121.308 121.300 0.100 0.000 2.578 98 W HA 0.766 5.421 4.660 -0.008 0.000 0.346 98 W C -0.315 176.464 176.519 0.434 0.000 1.075 98 W CA -0.310 57.196 57.345 0.269 0.000 1.233 98 W CB 1.562 31.142 29.460 0.200 0.000 1.358 98 W HN 0.580 nan 8.180 nan 0.000 0.574 99 A N 1.850 125.051 122.820 0.636 0.000 2.606 99 A HA 0.660 4.976 4.320 -0.008 0.000 0.293 99 A C -2.187 175.635 177.584 0.395 0.000 1.082 99 A CA -0.803 51.490 52.037 0.426 0.000 0.685 99 A CB 0.942 19.868 19.000 -0.124 0.000 1.284 99 A HN 0.483 nan 8.150 nan 0.000 0.408 100 F N 1.728 121.808 119.950 0.217 0.000 2.411 100 F HA 0.455 4.977 4.527 -0.008 0.000 0.350 100 F C 0.004 175.831 175.800 0.046 0.000 1.114 100 F CA -0.417 57.653 58.000 0.115 0.000 1.135 100 F CB 1.001 40.069 39.000 0.112 0.000 1.120 100 F HN 0.527 nan 8.300 nan 0.000 0.495 101 D N 5.175 125.240 120.400 -0.557 0.000 2.428 101 D HA 0.284 4.919 4.640 -0.008 0.000 0.221 101 D C 0.747 176.597 176.300 -0.749 0.000 1.123 101 D CA 0.121 53.852 54.000 -0.449 0.000 0.869 101 D CB 1.562 42.189 40.800 -0.290 0.000 1.032 101 D HN 0.727 nan 8.370 nan 0.000 0.506 102 A N 3.455 126.026 122.820 -0.415 0.000 1.972 102 A HA -0.104 4.212 4.320 -0.008 0.000 0.219 102 A C 2.157 179.646 177.584 -0.158 0.000 1.169 102 A CA 0.935 52.842 52.037 -0.217 0.000 0.635 102 A CB -0.134 18.904 19.000 0.064 0.000 0.810 102 A HN 0.497 nan 8.150 nan 0.000 0.446 103 V N 0.006 119.831 119.914 -0.148 0.000 2.323 103 V HA -0.206 3.910 4.120 -0.008 0.000 0.244 103 V C 2.345 178.375 176.094 -0.108 0.000 1.041 103 V CA 2.226 64.469 62.300 -0.094 0.000 1.025 103 V CB -0.477 31.301 31.823 -0.074 0.000 0.656 103 V HN 0.526 nan 8.190 nan 0.000 0.451 104 K N -0.303 120.001 120.400 -0.159 0.000 2.305 104 K HA 0.171 4.487 4.320 -0.008 0.000 0.199 104 K C 1.318 177.827 176.600 -0.153 0.000 1.047 104 K CA 0.740 56.948 56.287 -0.132 0.000 0.976 104 K CB 0.106 32.532 32.500 -0.124 0.000 0.765 104 K HN 0.564 nan 8.250 nan 0.000 0.474 105 G N 2.966 111.592 108.800 -0.290 0.000 2.256 105 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.272 105 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.272 105 G C -0.404 174.372 174.900 -0.206 0.000 1.076 105 G CA 0.808 45.767 45.100 -0.235 0.000 0.882 105 G HN 0.419 nan 8.290 nan 0.000 0.497 106 K N -2.039 118.090 120.400 -0.452 0.000 2.555 106 K HA 0.677 4.992 4.320 -0.008 0.000 0.279 106 K C -0.498 176.042 176.600 -0.100 0.000 0.986 106 K CA -1.113 55.100 56.287 -0.122 0.000 0.880 106 K CB 0.893 33.376 32.500 -0.029 0.000 1.474 106 K HN 0.145 nan 8.250 nan 0.000 0.433 107 c N 2.479 121.171 118.600 0.153 0.000 2.482 107 c HA 0.434 4.999 4.570 -0.008 0.000 0.378 107 c C 0.631 174.958 174.090 0.396 0.000 1.284 107 c CA -0.449 56.048 56.329 0.280 0.000 1.826 107 c CB -0.631 41.981 42.510 0.171 0.000 2.473 107 c HN 0.506 nan 8.230 nan 0.000 0.562 108 V N 3.496 123.630 119.914 0.366 0.000 3.096 108 V HA 0.787 4.902 4.120 -0.008 0.000 0.319 108 V C -0.686 175.511 176.094 0.173 0.000 1.103 108 V CA -0.954 61.503 62.300 0.263 0.000 1.016 108 V CB 1.628 33.501 31.823 0.084 0.000 1.090 108 V HN 0.545 nan 8.190 nan 0.000 0.449 109 L N 2.868 123.988 121.223 -0.171 0.000 2.317 109 L HA 0.859 5.195 4.340 -0.008 0.000 0.281 109 L C -0.626 176.216 176.870 -0.047 0.000 1.024 109 L CA -0.127 54.436 54.840 -0.461 0.000 0.810 109 L CB 1.198 42.782 42.059 -0.790 0.000 1.240 109 L HN 0.899 nan 8.230 nan 0.000 0.427 110 F N 3.551 123.357 119.950 -0.240 0.000 2.685 110 F HA 0.887 5.409 4.527 -0.008 0.000 0.315 110 F C -2.945 172.813 175.800 -0.070 0.000 1.126 110 F CA -2.384 55.545 58.000 -0.118 0.000 0.950 110 F CB 1.165 40.135 39.000 -0.050 0.000 1.360 110 F HN 0.325 nan 8.300 nan 0.000 0.469 111 P HA 0.190 nan 4.420 nan 0.000 0.300 111 P C -1.745 175.491 177.300 -0.107 0.000 1.375 111 P CA 0.011 62.968 63.100 -0.238 0.000 0.864 111 P CB 1.073 32.688 31.700 -0.141 0.000 0.958 112 Y N 3.273 123.288 120.300 -0.474 0.000 2.335 112 Y HA 0.414 4.960 4.550 -0.008 0.000 0.331 112 Y C 1.558 177.443 175.900 -0.024 0.000 1.094 112 Y CA 0.179 58.146 58.100 -0.222 0.000 1.253 112 Y CB 0.885 39.145 38.460 -0.333 0.000 1.203 112 Y HN 0.520 nan 8.280 nan 0.000 0.508 113 G N 2.458 110.969 108.800 -0.482 0.000 2.484 113 G HA2 0.211 4.167 3.960 -0.008 0.000 0.218 113 G HA3 0.211 4.167 3.960 -0.008 0.000 0.218 113 G C 1.062 175.440 174.900 -0.870 0.000 1.130 113 G CA 0.518 45.139 45.100 -0.797 0.000 0.784 113 G HN 1.607 nan 8.290 nan 0.000 0.543 114 G N -2.041 105.997 108.800 -1.270 0.000 2.231 114 G HA2 -0.108 3.848 3.960 -0.008 0.000 0.206 114 G HA3 -0.108 3.848 3.960 -0.008 0.000 0.206 114 G C 0.319 174.963 174.900 -0.427 0.000 0.996 114 G CA 0.306 44.977 45.100 -0.715 0.000 0.645 114 G HN 1.650 nan 8.290 nan 0.000 0.498 115 c N -2.102 116.238 118.600 -0.432 0.000 3.285 115 c HA 0.771 5.336 4.570 -0.008 0.000 0.325 115 c C 0.568 174.723 174.090 0.108 0.000 1.304 115 c CA 0.340 56.655 56.329 -0.024 0.000 1.319 115 c CB 1.182 43.670 42.510 -0.036 0.000 1.640 115 c HN 1.204 nan 8.230 nan 0.000 0.477 116 Q N 0.374 120.282 119.800 0.180 0.000 2.457 116 Q HA -0.098 4.238 4.340 -0.008 0.000 0.283 116 Q C 0.559 176.681 176.000 0.203 0.000 1.234 116 Q CA 1.358 57.255 55.803 0.157 0.000 0.877 116 Q CB -1.318 27.472 28.738 0.087 0.000 1.250 116 Q HN 1.288 nan 8.270 nan 0.000 0.481 117 G N -0.176 108.804 108.800 0.300 0.000 2.583 117 G HA2 0.579 4.535 3.960 -0.008 0.000 0.280 117 G HA3 0.579 4.535 3.960 -0.008 0.000 0.280 117 G C 0.012 174.925 174.900 0.021 0.000 1.376 117 G CA 0.073 45.290 45.100 0.195 0.000 1.043 117 G HN 0.368 nan 8.290 nan 0.000 0.538 118 N N -2.919 115.737 118.700 -0.074 0.000 3.091 118 N HA 0.485 5.221 4.740 -0.008 0.000 0.329 118 N C 1.134 176.548 175.510 -0.161 0.000 1.430 118 N CA 0.010 53.006 53.050 -0.090 0.000 0.755 118 N CB 0.599 39.048 38.487 -0.063 0.000 1.626 118 N HN 0.537 nan 8.380 nan 0.000 0.614 119 G N -1.226 107.495 108.800 -0.131 0.000 2.534 119 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.217 119 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.217 119 G C 0.402 175.079 174.900 -0.373 0.000 1.128 119 G CA 0.299 45.279 45.100 -0.200 0.000 0.784 119 G HN 0.692 nan 8.290 nan 0.000 0.542 120 N N 0.657 119.190 118.700 -0.277 0.000 2.971 120 N HA 0.112 4.848 4.740 -0.008 0.000 0.294 120 N C -0.649 174.626 175.510 -0.391 0.000 1.210 120 N CA 0.084 52.962 53.050 -0.286 0.000 1.157 120 N CB -0.402 38.051 38.487 -0.057 0.000 1.450 120 N HN 0.257 nan 8.380 nan 0.000 0.527 121 K N 2.507 122.444 120.400 -0.771 0.000 2.588 121 K HA 0.230 4.545 4.320 -0.008 0.000 0.250 121 K C -1.698 174.309 176.600 -0.988 0.000 0.972 121 K CA -0.456 55.492 56.287 -0.564 0.000 0.821 121 K CB 0.517 32.719 32.500 -0.498 0.000 1.249 121 K HN 0.001 nan 8.250 nan 0.000 0.442 122 F N 2.261 122.066 119.950 -0.242 0.000 2.561 122 F HA 0.394 4.917 4.527 -0.007 0.000 0.321 122 F C 0.304 175.895 175.800 -0.348 0.000 1.065 122 F CA -0.699 57.148 58.000 -0.255 0.000 0.934 122 F CB 1.157 40.131 39.000 -0.044 0.000 1.215 122 F HN 0.440 nan 8.300 nan 0.000 0.471 123 Y N 0.202 120.647 120.300 0.242 0.000 2.468 123 Y HA 0.291 4.836 4.550 -0.008 0.000 0.268 123 Y C 0.575 176.626 175.900 0.252 0.000 1.177 123 Y CA -0.079 58.143 58.100 0.204 0.000 1.265 123 Y CB 0.011 38.522 38.460 0.084 0.000 1.103 123 Y HN 0.466 nan 8.280 nan 0.000 0.522 124 S N -2.097 113.790 115.700 0.311 0.000 2.565 124 S HA 0.171 4.636 4.470 -0.008 0.000 0.274 124 S C 0.255 174.602 174.600 -0.423 0.000 1.144 124 S CA -0.916 57.333 58.200 0.082 0.000 0.849 124 S CB 1.550 64.788 63.200 0.063 0.000 1.103 124 S HN 0.216 nan 8.310 nan 0.000 0.455 125 E N 1.143 120.752 120.200 -0.985 0.000 2.077 125 E HA -0.123 4.223 4.350 -0.008 0.000 0.193 125 E C 2.290 178.517 176.600 -0.620 0.000 0.989 125 E CA 1.616 57.169 56.400 -1.412 0.000 0.800 125 E CB -0.457 28.345 29.700 -1.497 0.000 0.746 125 E HN 0.793 nan 8.360 nan 0.000 0.452 126 K N 1.455 121.634 120.400 -0.368 0.000 2.044 126 K HA -0.252 4.064 4.320 -0.008 0.000 0.210 126 K C 1.774 178.274 176.600 -0.167 0.000 1.049 126 K CA 1.875 58.035 56.287 -0.211 0.000 0.927 126 K CB -1.095 31.334 32.500 -0.118 0.000 0.713 126 K HN 0.419 nan 8.250 nan 0.000 0.443 127 E N -0.401 119.736 120.200 -0.104 0.000 2.085 127 E HA -0.201 4.144 4.350 -0.008 0.000 0.194 127 E C 2.268 178.743 176.600 -0.208 0.000 0.994 127 E CA 1.371 57.775 56.400 0.008 0.000 0.801 127 E CB -0.376 29.420 29.700 0.160 0.000 0.743 127 E HN 0.635 nan 8.360 nan 0.000 0.453 128 c N 1.035 119.351 118.600 -0.472 0.000 2.425 128 c HA -0.033 4.533 4.570 -0.008 0.000 0.277 128 c C 2.731 176.443 174.090 -0.629 0.000 1.280 128 c CA 0.775 56.468 56.329 -1.060 0.000 1.744 128 c CB -1.007 41.172 42.510 -0.552 0.000 1.989 128 c HN 0.412 nan 8.230 nan 0.000 0.491 129 R N 0.552 120.835 120.500 -0.363 0.000 2.075 129 R HA -0.085 4.250 4.340 -0.008 0.000 0.232 129 R C 2.165 178.344 176.300 -0.201 0.000 1.126 129 R CA 1.616 57.574 56.100 -0.237 0.000 0.963 129 R CB -0.539 29.648 30.300 -0.187 0.000 0.858 129 R HN 0.698 nan 8.270 nan 0.000 0.435 130 E N -0.135 119.971 120.200 -0.157 0.000 2.058 130 E HA -0.215 4.130 4.350 -0.008 0.000 0.194 130 E C 1.799 178.313 176.600 -0.143 0.000 0.997 130 E CA 1.456 57.788 56.400 -0.113 0.000 0.801 130 E CB -0.172 29.502 29.700 -0.043 0.000 0.746 130 E HN 0.355 nan 8.360 nan 0.000 0.450 131 Y N -0.213 119.925 120.300 -0.269 0.000 2.184 131 Y HA -0.129 4.417 4.550 -0.007 0.000 0.290 131 Y C 2.157 177.884 175.900 -0.287 0.000 1.129 131 Y CA 0.808 58.779 58.100 -0.215 0.000 1.144 131 Y CB 0.109 38.503 38.460 -0.110 0.000 0.995 131 Y HN 0.097 nan 8.280 nan 0.000 0.513 132 c N -0.068 118.351 118.600 -0.302 0.000 2.780 132 c HA 0.650 5.215 4.570 -0.008 0.000 0.287 132 c C 1.039 174.836 174.090 -0.488 0.000 1.288 132 c CA -0.125 55.872 56.329 -0.553 0.000 1.713 132 c CB -1.291 40.548 42.510 -1.119 0.000 1.955 132 c HN 0.745 nan 8.230 nan 0.000 0.613 133 G N 0.534 109.172 108.800 -0.268 0.000 2.787 133 G HA2 0.120 4.075 3.960 -0.008 0.000 0.685 133 G HA3 0.120 4.075 3.960 -0.008 0.000 0.685 133 G C -0.872 173.979 174.900 -0.082 0.000 1.437 133 G CA -0.037 44.968 45.100 -0.157 0.000 0.872 133 G HN 0.987 nan 8.290 nan 0.000 0.566 134 V N 0.000 119.890 119.914 -0.039 0.000 2.409 134 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 134 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 134 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556