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 2qbb_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N 5.292 125.185 119.914 -0.035 0.000 2.450 2 V HA 0.752 4.872 4.120 0.000 0.000 0.281 2 V C 0.057 176.090 176.094 -0.101 0.000 1.019 2 V CA 1.557 63.793 62.300 -0.106 0.000 1.062 2 V CB 0.244 31.986 31.823 -0.135 0.000 0.979 2 V HN 1.010 nan 8.190 nan 0.000 0.477 3 T N 5.165 119.644 114.554 -0.124 0.000 2.716 3 T HA 0.691 5.041 4.350 0.000 0.000 0.286 3 T C -0.636 173.992 174.700 -0.119 0.000 1.052 3 T CA -0.874 61.172 62.100 -0.091 0.000 1.024 3 T CB 1.722 70.557 68.868 -0.054 0.000 1.349 3 T HN 0.544 nan 8.240 nan 0.000 0.525 4 I N 2.176 122.699 120.570 -0.078 0.000 2.468 4 I HA 0.536 4.706 4.170 0.000 0.000 0.284 4 I C 0.011 176.096 176.117 -0.054 0.000 1.038 4 I CA -1.058 60.199 61.300 -0.072 0.000 1.083 4 I CB 1.403 39.372 38.000 -0.051 0.000 1.223 4 I HN 0.713 nan 8.210 nan 0.000 0.443 5 R N 4.884 125.356 120.500 -0.046 0.000 2.987 5 R HA 0.757 5.097 4.340 0.000 0.000 0.248 5 R C -1.645 174.649 176.300 -0.011 0.000 1.264 5 R CA -0.950 55.130 56.100 -0.035 0.000 1.026 5 R CB 1.258 31.544 30.300 -0.023 0.000 1.286 5 R HN 0.277 nan 8.270 nan 0.000 0.483 6 L N 0.332 121.565 121.223 0.018 0.000 2.331 6 L HA 0.694 5.034 4.340 0.000 0.000 0.275 6 L C -0.337 176.604 176.870 0.118 0.000 1.022 6 L CA -0.548 54.354 54.840 0.104 0.000 0.812 6 L CB 1.667 43.823 42.059 0.162 0.000 1.257 6 L HN 0.922 nan 8.230 nan 0.000 0.435 7 A N 2.496 125.360 122.820 0.073 0.000 2.332 7 A HA 0.559 4.879 4.320 0.000 0.000 0.300 7 A C -0.216 177.167 177.584 -0.335 0.000 1.153 7 A CA -0.712 51.235 52.037 -0.150 0.000 0.764 7 A CB 0.535 19.381 19.000 -0.257 0.000 1.174 7 A HN 0.666 nan 8.150 nan 0.000 0.467 8 R N 2.628 122.881 120.500 -0.412 0.000 2.413 8 R HA 0.093 4.433 4.340 0.000 0.000 0.333 8 R C -0.777 175.266 176.300 -0.428 0.000 1.074 8 R CA 0.186 55.934 56.100 -0.588 0.000 0.982 8 R CB -0.122 29.851 30.300 -0.545 0.000 0.981 8 R HN 0.780 nan 8.270 nan 0.000 0.452 9 H N 2.724 121.742 119.070 -0.086 0.000 2.505 9 H HA 0.267 4.823 4.556 0.000 0.000 0.260 9 H C 0.190 175.490 175.328 -0.048 0.000 1.232 9 H CA -0.066 55.953 56.048 -0.047 0.000 0.991 9 H CB 1.136 30.878 29.762 -0.033 0.000 1.729 9 H HN 0.759 nan 8.280 nan 0.000 0.561 10 G N -0.496 108.328 108.800 0.041 0.000 2.714 10 G HA2 0.584 4.544 3.960 0.000 0.000 0.292 10 G HA3 0.584 4.544 3.960 0.000 0.000 0.292 10 G C -0.443 174.461 174.900 0.007 0.000 1.308 10 G CA -0.378 44.747 45.100 0.042 0.000 0.964 10 G HN 0.361 nan 8.290 nan 0.000 0.484 11 A N 0.058 122.884 122.820 0.011 0.000 2.366 11 A HA 0.496 4.816 4.320 0.000 0.000 0.250 11 A C 0.851 178.438 177.584 0.005 0.000 1.099 11 A CA -0.187 51.852 52.037 0.004 0.000 0.794 11 A CB 0.215 19.217 19.000 0.004 0.000 1.056 11 A HN 0.679 nan 8.150 nan 0.000 0.499 12 K N 0.381 120.783 120.400 0.004 0.000 2.489 12 K HA 0.005 4.325 4.320 0.000 0.000 0.278 12 K C 0.139 176.748 176.600 0.015 0.000 1.000 12 K CA 0.829 57.120 56.287 0.007 0.000 1.012 12 K CB 0.076 32.580 32.500 0.007 0.000 0.903 12 K HN 0.734 nan 8.250 nan 0.000 0.485 13 K N 1.428 121.840 120.400 0.020 0.000 3.596 13 K HA -0.238 4.082 4.320 0.000 0.000 0.295 13 K C -0.341 176.281 176.600 0.037 0.000 1.230 13 K CA 1.623 57.928 56.287 0.029 0.000 1.029 13 K CB -0.761 31.753 32.500 0.024 0.000 1.303 13 K HN 0.688 nan 8.250 nan 0.000 0.442 14 R N 1.097 121.618 120.500 0.034 0.000 2.477 14 R HA 0.238 4.578 4.340 0.000 0.000 0.285 14 R C -2.480 173.853 176.300 0.055 0.000 1.415 14 R CA -1.509 54.620 56.100 0.048 0.000 1.446 14 R CB 1.470 31.797 30.300 0.045 0.000 1.110 14 R HN 0.076 nan 8.270 nan 0.000 0.590 15 P HA 0.136 nan 4.420 nan 0.000 0.277 15 P C -0.583 176.783 177.300 0.109 0.000 1.276 15 P CA -0.212 62.881 63.100 -0.012 0.000 0.788 15 P CB 0.817 32.481 31.700 -0.060 0.000 1.114 16 F N -0.537 119.327 119.950 -0.143 0.000 3.015 16 F HA 0.262 4.789 4.527 0.000 0.000 0.415 16 F C -1.157 174.676 175.800 0.056 0.000 1.185 16 F CA -0.651 57.357 58.000 0.015 0.000 1.188 16 F CB -0.502 38.504 39.000 0.009 0.000 2.558 16 F HN 0.027 nan 8.300 nan 0.000 0.587 17 Y N 1.858 122.289 120.300 0.218 0.000 2.717 17 Y HA 0.201 4.751 4.550 0.000 0.000 0.330 17 Y C 0.745 176.846 175.900 0.335 0.000 1.217 17 Y CA 0.558 58.810 58.100 0.254 0.000 1.506 17 Y CB 0.371 39.006 38.460 0.292 0.000 1.268 17 Y HN 0.487 nan 8.280 nan 0.000 0.561 18 Q N 2.527 122.566 119.800 0.399 0.000 2.333 18 Q HA 0.523 4.863 4.340 0.000 0.000 0.265 18 Q C -1.353 174.768 176.000 0.200 0.000 0.989 18 Q CA -0.703 55.325 55.803 0.375 0.000 0.842 18 Q CB 1.098 30.062 28.738 0.377 0.000 1.262 18 Q HN 0.588 nan 8.270 nan 0.000 0.451 19 V N 4.138 124.160 119.914 0.181 0.000 2.740 19 V HA 0.412 4.532 4.120 0.000 0.000 0.303 19 V C -0.101 175.995 176.094 0.003 0.000 1.054 19 V CA 0.007 62.349 62.300 0.069 0.000 1.106 19 V CB 1.110 32.965 31.823 0.054 0.000 0.957 19 V HN 0.647 nan 8.190 nan 0.000 0.486 20 V N 5.017 124.903 119.914 -0.048 0.000 3.106 20 V HA 0.408 4.528 4.120 0.000 0.000 0.280 20 V C -0.965 175.077 176.094 -0.088 0.000 1.525 20 V CA -0.559 61.678 62.300 -0.105 0.000 0.999 20 V CB 2.569 34.203 31.823 -0.316 0.000 1.186 20 V HN 0.565 nan 8.190 nan 0.000 0.448 21 V N 5.502 125.350 119.914 -0.111 0.000 2.408 21 V HA 0.873 4.993 4.120 0.000 0.000 0.267 21 V C 0.625 176.610 176.094 -0.181 0.000 1.047 21 V CA 0.698 62.846 62.300 -0.254 0.000 0.937 21 V CB 0.496 31.947 31.823 -0.621 0.000 0.999 21 V HN 1.388 nan 8.190 nan 0.000 0.472 22 A N 3.666 126.403 122.820 -0.138 0.000 2.566 22 A HA 0.584 4.904 4.320 0.000 0.000 0.292 22 A C -0.680 176.853 177.584 -0.084 0.000 1.112 22 A CA -0.695 51.311 52.037 -0.052 0.000 0.707 22 A CB 1.428 20.477 19.000 0.082 0.000 1.302 22 A HN 0.701 nan 8.150 nan 0.000 0.409 23 D N 1.248 121.616 120.400 -0.053 0.000 2.358 23 D HA 0.116 4.756 4.640 0.000 0.000 0.258 23 D C 1.631 177.918 176.300 -0.022 0.000 1.223 23 D CA 0.781 54.755 54.000 -0.044 0.000 0.886 23 D CB 1.102 41.886 40.800 -0.026 0.000 1.120 23 D HN 0.626 nan 8.370 nan 0.000 0.482 24 S N 5.272 120.956 115.700 -0.026 0.000 2.390 24 S HA -0.367 4.103 4.470 0.000 0.000 0.234 24 S C 1.744 176.341 174.600 -0.005 0.000 1.063 24 S CA 1.345 59.536 58.200 -0.015 0.000 1.108 24 S CB -0.231 62.960 63.200 -0.015 0.000 0.975 24 S HN 0.591 nan 8.310 nan 0.000 0.442 25 R N 2.216 122.714 120.500 -0.004 0.000 2.096 25 R HA 0.112 4.452 4.340 0.000 0.000 0.240 25 R C 0.926 177.229 176.300 0.006 0.000 1.139 25 R CA 1.042 57.142 56.100 0.001 0.000 0.952 25 R CB -1.265 29.035 30.300 0.001 0.000 0.854 25 R HN 0.663 nan 8.270 nan 0.000 0.436 26 N N 0.487 119.191 118.700 0.008 0.000 2.225 26 N HA 0.019 4.760 4.740 0.000 0.000 0.257 26 N C -0.318 175.207 175.510 0.025 0.000 1.252 26 N CA -0.033 53.028 53.050 0.017 0.000 0.833 26 N CB 0.411 38.913 38.487 0.025 0.000 1.068 26 N HN 0.347 nan 8.380 nan 0.000 0.468 27 A N 2.553 125.390 122.820 0.029 0.000 2.475 27 A HA -0.011 4.309 4.320 0.000 0.000 0.239 27 A C 1.235 178.843 177.584 0.041 0.000 1.087 27 A CA -0.104 51.951 52.037 0.030 0.000 0.779 27 A CB 0.345 19.363 19.000 0.030 0.000 1.036 27 A HN 0.901 nan 8.150 nan 0.000 0.506 28 R N 1.493 122.011 120.500 0.030 0.000 2.292 28 R HA -0.179 4.161 4.340 0.000 0.000 0.216 28 R C 0.539 176.862 176.300 0.039 0.000 1.071 28 R CA 2.014 58.128 56.100 0.023 0.000 0.838 28 R CB -0.796 29.506 30.300 0.004 0.000 0.800 28 R HN 0.704 nan 8.270 nan 0.000 0.434 29 N N 1.565 120.285 118.700 0.033 0.000 2.509 29 N HA 0.102 4.842 4.740 0.000 0.000 0.239 29 N C 0.089 175.708 175.510 0.183 0.000 1.215 29 N CA 0.761 53.867 53.050 0.093 0.000 0.882 29 N CB 0.550 39.081 38.487 0.074 0.000 1.189 29 N HN 0.526 nan 8.380 nan 0.000 0.490 30 G N 0.050 108.944 108.800 0.156 0.000 2.782 30 G HA2 0.179 4.139 3.960 0.000 0.000 0.201 30 G HA3 0.179 4.139 3.960 0.000 0.000 0.201 30 G C -0.083 174.922 174.900 0.174 0.000 1.374 30 G CA -0.652 44.530 45.100 0.136 0.000 1.039 30 G HN 0.223 nan 8.290 nan 0.000 0.576 31 R N -0.199 120.333 120.500 0.054 0.000 2.504 31 R HA 0.144 4.484 4.340 0.000 0.000 0.291 31 R C -1.044 175.275 176.300 0.033 0.000 0.974 31 R CA 0.306 56.375 56.100 -0.053 0.000 1.077 31 R CB -0.487 29.776 30.300 -0.061 0.000 0.926 31 R HN 0.366 nan 8.270 nan 0.000 0.407 32 F N 3.122 123.074 119.950 0.002 0.000 2.565 32 F HA 0.403 4.930 4.527 0.000 0.000 0.313 32 F C 0.562 176.346 175.800 -0.027 0.000 1.091 32 F CA -1.327 56.660 58.000 -0.020 0.000 0.915 32 F CB 0.806 39.807 39.000 0.001 0.000 1.208 32 F HN 0.271 nan 8.300 nan 0.000 0.453 33 I N 0.866 121.500 120.570 0.106 0.000 2.045 33 I HA -0.165 4.005 4.170 0.000 0.000 0.233 33 I C 0.525 176.762 176.117 0.200 0.000 1.048 33 I CA 1.656 62.984 61.300 0.047 0.000 1.313 33 I CB -0.205 37.706 38.000 -0.147 0.000 1.043 33 I HN 0.832 nan 8.210 nan 0.000 0.393 34 E N 0.756 121.112 120.200 0.260 0.000 2.321 34 E HA 0.357 4.707 4.350 0.000 0.000 0.278 34 E C -0.562 176.184 176.600 0.243 0.000 0.902 34 E CA -0.926 55.674 56.400 0.333 0.000 0.758 34 E CB 1.702 31.601 29.700 0.331 0.000 1.213 34 E HN -0.009 nan 8.360 nan 0.000 0.426 35 R N 2.613 123.234 120.500 0.202 0.000 2.298 35 R HA 0.305 4.645 4.340 0.000 0.000 0.310 35 R C -1.387 174.959 176.300 0.076 0.000 1.068 35 R CA -0.328 55.763 56.100 -0.015 0.000 0.957 35 R CB 1.416 31.648 30.300 -0.114 0.000 1.003 35 R HN 0.486 nan 8.270 nan 0.000 0.454 36 V N 5.583 125.535 119.914 0.063 0.000 2.357 36 V HA 0.528 4.648 4.120 0.000 0.000 0.281 36 V C -0.176 175.979 176.094 0.102 0.000 1.015 36 V CA 0.634 62.996 62.300 0.104 0.000 0.827 36 V CB 0.706 32.603 31.823 0.123 0.000 1.018 36 V HN 1.080 nan 8.190 nan 0.000 0.432 37 G N 6.049 114.932 108.800 0.139 0.000 2.825 37 G HA2 -0.143 3.817 3.960 0.000 0.000 0.684 37 G HA3 -0.143 3.817 3.960 0.000 0.000 0.684 37 G C -0.856 174.186 174.900 0.237 0.000 1.528 37 G CA 0.268 45.466 45.100 0.164 0.000 0.963 37 G HN 2.043 nan 8.290 nan 0.000 0.577 38 F N -0.710 119.314 119.950 0.124 0.000 2.790 38 F HA 0.968 5.495 4.527 0.000 0.000 0.386 38 F C -0.462 175.451 175.800 0.189 0.000 1.206 38 F CA -1.437 56.667 58.000 0.174 0.000 1.109 38 F CB 1.584 40.739 39.000 0.259 0.000 1.469 38 F HN 1.158 nan 8.300 nan 0.000 0.513 39 F N 1.156 121.052 119.950 -0.090 0.000 2.703 39 F HA 0.439 4.966 4.527 0.000 0.000 0.308 39 F C -2.274 173.376 175.800 -0.250 0.000 1.126 39 F CA -0.786 57.029 58.000 -0.308 0.000 0.959 39 F CB 1.726 40.630 39.000 -0.160 0.000 1.297 39 F HN 0.728 nan 8.300 nan 0.000 0.441 40 N N 5.312 123.070 118.700 -1.569 0.000 2.480 40 N HA 0.417 5.157 4.740 0.000 0.000 0.289 40 N C -2.566 172.129 175.510 -1.358 0.000 1.073 40 N CA -1.929 50.383 53.050 -1.230 0.000 0.885 40 N CB 3.153 41.218 38.487 -0.704 0.000 1.421 40 N HN 0.439 nan 8.380 nan 0.000 0.503 41 P HA 0.060 nan 4.420 nan 0.000 0.230 41 P C 1.046 178.265 177.300 -0.135 0.000 1.168 41 P CA 0.365 63.291 63.100 -0.290 0.000 0.793 41 P CB 1.198 32.952 31.700 0.091 0.000 0.851 42 I N -0.079 120.412 120.570 -0.132 0.000 3.313 42 I HA 0.198 4.368 4.170 0.000 0.000 0.233 42 I C 1.640 177.713 176.117 -0.074 0.000 1.050 42 I CA 0.773 62.039 61.300 -0.058 0.000 1.499 42 I CB -1.608 36.386 38.000 -0.009 0.000 1.373 42 I HN 0.014 nan 8.210 nan 0.000 0.458 43 A N 1.221 123.997 122.820 -0.074 0.000 6.082 43 A HA -0.204 4.116 4.320 0.000 0.000 0.269 43 A C 0.606 178.181 177.584 -0.015 0.000 2.078 43 A CA 1.690 53.699 52.037 -0.048 0.000 0.711 43 A CB -1.748 17.201 19.000 -0.084 0.000 1.114 43 A HN 1.199 nan 8.150 nan 0.000 0.371 44 S N -2.358 113.337 115.700 -0.008 0.000 2.703 44 S HA 0.418 4.888 4.470 0.000 0.000 0.188 44 S C -0.148 174.454 174.600 0.003 0.000 0.797 44 S CA 1.173 59.373 58.200 0.000 0.000 0.888 44 S CB 0.310 63.516 63.200 0.009 0.000 1.605 44 S HN 2.319 nan 8.310 nan 0.000 0.553 45 E N 2.716 122.914 120.200 -0.003 0.000 2.440 45 E HA -0.219 4.131 4.350 0.000 0.000 0.246 45 E C 0.170 176.776 176.600 0.011 0.000 1.165 45 E CA 1.246 57.647 56.400 0.001 0.000 0.726 45 E CB -1.457 28.244 29.700 0.002 0.000 1.271 45 E HN 1.011 nan 8.360 nan 0.000 0.397 46 K N 0.981 121.392 120.400 0.018 0.000 3.387 46 K HA -0.026 4.294 4.320 0.000 0.000 0.300 46 K C 0.515 177.139 176.600 0.039 0.000 0.980 46 K CA 0.588 56.893 56.287 0.030 0.000 1.098 46 K CB 0.153 32.678 32.500 0.042 0.000 1.227 46 K HN 0.020 nan 8.250 nan 0.000 0.367 47 E N -1.808 118.410 120.200 0.030 0.000 4.205 47 E HA -0.267 4.083 4.350 0.000 0.000 0.310 47 E C 0.068 176.694 176.600 0.044 0.000 0.654 47 E CA 2.116 58.537 56.400 0.034 0.000 1.279 47 E CB -0.919 28.803 29.700 0.037 0.000 1.720 47 E HN 0.720 nan 8.360 nan 0.000 0.403 48 E N -1.585 118.650 120.200 0.059 0.000 2.459 48 E HA 0.692 5.042 4.350 0.000 0.000 0.275 48 E C 0.522 177.152 176.600 0.050 0.000 0.987 48 E CA 0.065 56.512 56.400 0.078 0.000 0.828 48 E CB 1.707 31.507 29.700 0.167 0.000 1.428 48 E HN 0.063 nan 8.360 nan 0.000 0.457 49 G N -0.502 108.307 108.800 0.014 0.000 4.378 49 G HA2 0.161 4.121 3.960 0.000 0.000 0.191 49 G HA3 0.161 4.121 3.960 0.000 0.000 0.191 49 G C -0.405 174.322 174.900 -0.289 0.000 0.748 49 G CA 0.439 45.479 45.100 -0.100 0.000 0.826 49 G HN 0.500 nan 8.290 nan 0.000 0.464 50 T N -0.325 114.021 114.554 -0.346 0.000 2.802 50 T HA 0.785 5.135 4.350 0.000 0.000 0.311 50 T C -1.125 173.235 174.700 -0.565 0.000 1.405 50 T CA -0.546 61.260 62.100 -0.489 0.000 1.016 50 T CB 3.026 71.832 68.868 -0.103 0.000 1.352 50 T HN 0.328 nan 8.240 nan 0.000 0.498 51 R N -0.264 119.905 120.500 -0.553 0.000 2.844 51 R HA 0.867 5.207 4.340 0.000 0.000 0.264 51 R C -1.029 175.187 176.300 -0.140 0.000 1.077 51 R CA -0.614 55.304 56.100 -0.303 0.000 0.953 51 R CB 1.044 31.173 30.300 -0.286 0.000 1.272 51 R HN 0.454 nan 8.270 nan 0.000 0.447 52 L N -0.993 120.205 121.223 -0.042 0.000 2.325 52 L HA 0.227 4.567 4.340 0.000 0.000 0.266 52 L C -1.023 175.868 176.870 0.035 0.000 1.134 52 L CA 0.963 55.799 54.840 -0.008 0.000 1.406 52 L CB 0.363 42.409 42.059 -0.022 0.000 2.633 52 L HN 0.806 nan 8.230 nan 0.000 0.537 53 D N 0.873 121.297 120.400 0.040 0.000 2.699 53 D HA -0.224 4.417 4.640 0.000 0.000 0.239 53 D C 1.269 177.605 176.300 0.060 0.000 1.136 53 D CA 0.961 54.996 54.000 0.059 0.000 0.668 53 D CB -0.802 40.048 40.800 0.083 0.000 1.060 53 D HN 0.476 nan 8.370 nan 0.000 0.429 54 L N -0.038 121.211 121.223 0.043 0.000 2.058 54 L HA -0.322 4.019 4.340 0.000 0.000 0.226 54 L C 2.300 179.206 176.870 0.060 0.000 1.089 54 L CA 2.577 57.444 54.840 0.045 0.000 0.799 54 L CB -0.498 41.578 42.059 0.028 0.000 0.900 54 L HN 0.299 nan 8.230 nan 0.000 0.442 55 D N -0.814 119.617 120.400 0.051 0.000 2.160 55 D HA -0.242 4.398 4.640 0.000 0.000 0.189 55 D C 2.293 178.639 176.300 0.076 0.000 1.003 55 D CA 1.583 55.613 54.000 0.050 0.000 0.846 55 D CB 0.098 40.919 40.800 0.034 0.000 0.949 55 D HN 0.069 nan 8.370 nan 0.000 0.446 56 R N 0.016 120.573 120.500 0.094 0.000 2.092 56 R HA -0.037 4.303 4.340 0.000 0.000 0.231 56 R C 2.381 178.816 176.300 0.225 0.000 1.119 56 R CA 0.359 56.548 56.100 0.148 0.000 0.970 56 R CB -0.794 29.603 30.300 0.160 0.000 0.864 56 R HN 0.402 nan 8.270 nan 0.000 0.440 57 I N 1.011 121.687 120.570 0.176 0.000 2.118 57 I HA -0.292 3.878 4.170 0.000 0.000 0.241 57 I C 2.418 178.641 176.117 0.177 0.000 1.070 57 I CA 1.680 63.085 61.300 0.174 0.000 1.327 57 I CB -1.344 36.715 38.000 0.099 0.000 1.034 57 I HN 0.072 nan 8.210 nan 0.000 0.405 58 A N 0.094 122.991 122.820 0.130 0.000 1.892 58 A HA -0.326 3.994 4.320 0.000 0.000 0.218 58 A C 2.260 179.915 177.584 0.118 0.000 1.188 58 A CA 2.378 54.477 52.037 0.104 0.000 0.631 58 A CB -1.204 17.841 19.000 0.076 0.000 0.822 58 A HN 0.587 nan 8.150 nan 0.000 0.447 59 H N -1.855 117.231 119.070 0.025 0.000 2.252 59 H HA -0.261 4.295 4.556 0.000 0.000 0.292 59 H C 1.873 177.167 175.328 -0.058 0.000 1.082 59 H CA 2.608 58.619 56.048 -0.061 0.000 1.229 59 H CB -0.612 29.064 29.762 -0.143 0.000 1.353 59 H HN 0.662 nan 8.280 nan 0.000 0.488 60 W N -0.212 121.054 121.300 -0.057 0.000 2.355 60 W HA -0.181 4.479 4.660 0.000 0.000 0.309 60 W C 2.811 179.277 176.519 -0.088 0.000 1.206 60 W CA 1.520 58.798 57.345 -0.110 0.000 1.284 60 W CB -0.536 28.927 29.460 0.005 0.000 1.145 60 W HN 0.059 nan 8.180 nan 0.000 0.502 61 V N 0.377 120.418 119.914 0.211 0.000 2.282 61 V HA -0.286 3.834 4.120 0.000 0.000 0.249 61 V C 2.262 178.390 176.094 0.056 0.000 1.057 61 V CA 2.062 64.430 62.300 0.115 0.000 1.032 61 V CB -1.764 30.107 31.823 0.081 0.000 0.645 61 V HN 0.410 nan 8.190 nan 0.000 0.447 62 G N -1.275 107.533 108.800 0.013 0.000 2.559 62 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 62 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 62 G C 1.333 176.203 174.900 -0.050 0.000 1.126 62 G CA 0.294 45.382 45.100 -0.020 0.000 0.778 62 G HN 0.609 nan 8.290 nan 0.000 0.543 63 Q N -0.803 118.955 119.800 -0.069 0.000 2.319 63 Q HA 0.324 4.664 4.340 0.000 0.000 0.202 63 Q C 1.500 177.525 176.000 0.041 0.000 0.896 63 Q CA 0.334 56.092 55.803 -0.075 0.000 0.942 63 Q CB 0.782 29.379 28.738 -0.234 0.000 1.083 63 Q HN 0.443 nan 8.270 nan 0.000 0.510 64 G N 0.464 109.305 108.800 0.068 0.000 2.227 64 G HA2 -0.164 3.796 3.960 0.000 0.000 0.168 64 G HA3 -0.164 3.796 3.960 0.000 0.000 0.168 64 G C 0.201 175.157 174.900 0.092 0.000 1.006 64 G CA -0.308 44.837 45.100 0.075 0.000 0.684 64 G HN 0.425 nan 8.290 nan 0.000 0.489 65 A N 0.497 123.400 122.820 0.138 0.000 2.511 65 A HA 0.576 4.896 4.320 0.000 0.000 0.242 65 A C 0.666 178.277 177.584 0.044 0.000 1.069 65 A CA 1.415 53.512 52.037 0.100 0.000 0.763 65 A CB 0.256 19.354 19.000 0.164 0.000 1.001 65 A HN 0.735 nan 8.150 nan 0.000 0.498 66 T N 3.957 118.516 114.554 0.008 0.000 3.149 66 T HA 0.283 4.633 4.350 0.000 0.000 0.373 66 T C 0.200 174.891 174.700 -0.015 0.000 1.364 66 T CA -0.101 61.998 62.100 -0.002 0.000 1.110 66 T CB -0.523 68.340 68.868 -0.007 0.000 1.127 66 T HN 0.569 nan 8.240 nan 0.000 0.576 67 I N 4.244 124.808 120.570 -0.010 0.000 2.821 67 I HA 0.034 4.204 4.170 0.000 0.000 0.294 67 I C 1.079 177.175 176.117 -0.036 0.000 1.210 67 I CA 0.503 61.789 61.300 -0.023 0.000 1.430 67 I CB 0.363 38.352 38.000 -0.018 0.000 1.356 67 I HN 0.604 nan 8.210 nan 0.000 0.563 68 S N 5.056 120.727 115.700 -0.047 0.000 2.634 68 S HA 0.083 4.553 4.470 0.000 0.000 0.254 68 S C 0.899 175.460 174.600 -0.065 0.000 1.299 68 S CA 0.178 58.346 58.200 -0.053 0.000 0.974 68 S CB 0.504 63.669 63.200 -0.059 0.000 1.001 68 S HN 0.735 nan 8.310 nan 0.000 0.584 69 D N 0.499 120.857 120.400 -0.070 0.000 2.113 69 D HA -0.025 4.615 4.640 0.000 0.000 0.206 69 D C 2.148 178.381 176.300 -0.113 0.000 0.979 69 D CA 1.126 55.079 54.000 -0.079 0.000 0.862 69 D CB -0.472 40.287 40.800 -0.068 0.000 1.013 69 D HN 0.556 nan 8.370 nan 0.000 0.455 70 R N 1.468 121.884 120.500 -0.140 0.000 2.119 70 R HA -0.139 4.201 4.340 0.000 0.000 0.246 70 R C 2.147 178.292 176.300 -0.259 0.000 1.146 70 R CA 1.416 57.390 56.100 -0.210 0.000 0.962 70 R CB -1.117 29.034 30.300 -0.248 0.000 0.863 70 R HN 0.147 nan 8.270 nan 0.000 0.442 71 V N 0.336 120.121 119.914 -0.215 0.000 2.358 71 V HA -0.108 4.012 4.120 0.000 0.000 0.246 71 V C 2.087 178.083 176.094 -0.162 0.000 1.047 71 V CA 2.148 64.322 62.300 -0.210 0.000 1.035 71 V CB -0.773 30.968 31.823 -0.137 0.000 0.658 71 V HN 0.505 nan 8.190 nan 0.000 0.452 72 A N 0.089 122.838 122.820 -0.118 0.000 1.908 72 A HA -0.132 4.188 4.320 0.000 0.000 0.218 72 A C 2.478 180.003 177.584 -0.098 0.000 1.181 72 A CA 2.424 54.409 52.037 -0.087 0.000 0.627 72 A CB -1.168 17.792 19.000 -0.066 0.000 0.818 72 A HN 0.938 nan 8.150 nan 0.000 0.445 73 A N -0.250 122.497 122.820 -0.122 0.000 1.908 73 A HA -0.120 4.200 4.320 0.000 0.000 0.218 73 A C 2.180 179.687 177.584 -0.128 0.000 1.181 73 A CA 1.622 53.588 52.037 -0.119 0.000 0.627 73 A CB -0.646 18.270 19.000 -0.139 0.000 0.818 73 A HN 0.503 nan 8.150 nan 0.000 0.445 74 L N -0.513 120.602 121.223 -0.180 0.000 2.012 74 L HA -0.229 4.111 4.340 0.000 0.000 0.210 74 L C 2.503 179.312 176.870 -0.101 0.000 1.073 74 L CA 1.588 56.325 54.840 -0.171 0.000 0.748 74 L CB -0.627 41.281 42.059 -0.253 0.000 0.891 74 L HN 0.422 nan 8.230 nan 0.000 0.431 75 I N -0.442 120.075 120.570 -0.088 0.000 2.194 75 I HA -0.320 3.850 4.170 0.000 0.000 0.246 75 I C 2.563 178.654 176.117 -0.043 0.000 1.093 75 I CA 1.296 62.564 61.300 -0.054 0.000 1.355 75 I CB -0.491 37.484 38.000 -0.042 0.000 1.046 75 I HN 0.261 nan 8.210 nan 0.000 0.413 76 K N 0.925 121.295 120.400 -0.049 0.000 2.062 76 K HA -0.122 4.198 4.320 0.000 0.000 0.205 76 K C 1.990 178.569 176.600 -0.036 0.000 1.051 76 K CA 1.280 57.544 56.287 -0.038 0.000 0.941 76 K CB -0.378 32.097 32.500 -0.041 0.000 0.719 76 K HN 0.362 nan 8.250 nan 0.000 0.440 77 E N 0.869 121.042 120.200 -0.045 0.000 2.070 77 E HA -0.129 4.221 4.350 0.000 0.000 0.197 77 E C 0.745 177.329 176.600 -0.027 0.000 1.004 77 E CA 0.694 57.072 56.400 -0.036 0.000 0.805 77 E CB 0.042 29.717 29.700 -0.041 0.000 0.744 77 E HN -0.024 nan 8.360 nan 0.000 0.451 78 V N 2.092 121.988 119.914 -0.030 0.000 2.546 78 V HA 0.058 4.178 4.120 0.000 0.000 0.284 78 V C -0.175 175.908 176.094 -0.018 0.000 1.050 78 V CA -0.813 61.474 62.300 -0.023 0.000 0.981 78 V CB 0.870 32.676 31.823 -0.027 0.000 0.990 78 V HN 0.191 nan 8.190 nan 0.000 0.474 79 N N 5.611 124.304 118.700 -0.013 0.000 2.260 79 N HA 0.198 4.938 4.740 0.000 0.000 0.230 79 N C -0.460 175.046 175.510 -0.007 0.000 1.323 79 N CA 0.075 53.120 53.050 -0.009 0.000 0.897 79 N CB 0.507 38.990 38.487 -0.006 0.000 1.146 79 N HN 0.676 nan 8.380 nan 0.000 0.460 80 K N 0.000 120.398 120.400 -0.004 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 80 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543