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 3ccd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEQEVTITA PNGLDTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 0.000 176.392 176.300 0.154 0.000 1.140 1 M CA 0.000 55.348 55.300 0.081 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 F N 4.125 124.064 119.950 -0.018 0.000 2.569 2 F HA 0.842 5.368 4.527 -0.001 0.000 0.312 2 F C -1.359 174.428 175.800 -0.021 0.000 1.109 2 F CA 0.073 58.060 58.000 -0.020 0.000 0.919 2 F CB 1.624 40.608 39.000 -0.028 0.000 1.211 2 F HN 0.736 nan 8.300 nan 0.000 0.446 3 E N 4.354 124.090 120.200 -0.775 0.000 2.390 3 E HA 0.580 4.929 4.350 -0.003 0.000 0.277 3 E C -2.061 174.179 176.600 -0.600 0.000 0.939 3 E CA -1.052 55.061 56.400 -0.478 0.000 0.769 3 E CB 2.741 32.301 29.700 -0.233 0.000 1.251 3 E HN 0.703 nan 8.360 nan 0.000 0.450 4 Q N 0.801 120.424 119.800 -0.295 0.000 2.456 4 Q HA 0.308 4.646 4.340 -0.003 0.000 0.284 4 Q C -1.243 174.706 176.000 -0.085 0.000 1.061 4 Q CA -0.924 54.768 55.803 -0.186 0.000 0.799 4 Q CB 2.913 31.593 28.738 -0.096 0.000 1.445 4 Q HN 0.526 nan 8.270 nan 0.000 0.411 5 E N 0.580 120.743 120.200 -0.062 0.000 2.277 5 E HA 0.551 4.899 4.350 -0.003 0.000 0.274 5 E C -1.295 175.298 176.600 -0.013 0.000 1.022 5 E CA -0.539 55.840 56.400 -0.034 0.000 0.853 5 E CB 2.140 31.820 29.700 -0.034 0.000 1.086 5 E HN 0.172 nan 8.360 nan 0.000 0.397 6 V N 1.936 121.847 119.914 -0.006 0.000 2.969 6 V HA 0.239 4.357 4.120 -0.003 0.000 0.304 6 V C -1.027 175.062 176.094 -0.009 0.000 1.192 6 V CA -0.486 61.816 62.300 0.003 0.000 0.962 6 V CB 2.575 34.413 31.823 0.025 0.000 1.045 6 V HN 0.714 nan 8.190 nan 0.000 0.428 7 T N 7.071 121.620 114.554 -0.008 0.000 2.832 7 T HA 0.496 4.845 4.350 -0.003 0.000 0.296 7 T C 0.165 174.853 174.700 -0.020 0.000 0.968 7 T CA 0.062 62.153 62.100 -0.016 0.000 1.107 7 T CB 0.514 69.375 68.868 -0.012 0.000 0.916 7 T HN 0.510 nan 8.240 nan 0.000 0.517 8 I N 3.968 124.518 120.570 -0.034 0.000 2.494 8 I HA 0.061 4.229 4.170 -0.003 0.000 0.289 8 I C 1.688 177.788 176.117 -0.027 0.000 1.106 8 I CA -0.002 61.272 61.300 -0.042 0.000 1.369 8 I CB 0.673 38.634 38.000 -0.064 0.000 1.410 8 I HN 0.826 nan 8.210 nan 0.000 0.523 9 T N 1.838 116.381 114.554 -0.019 0.000 3.001 9 T HA 0.285 4.633 4.350 -0.003 0.000 0.251 9 T C 0.878 175.571 174.700 -0.010 0.000 1.040 9 T CA -0.198 61.895 62.100 -0.011 0.000 0.985 9 T CB 0.252 69.117 68.868 -0.004 0.000 1.011 9 T HN 0.562 nan 8.240 nan 0.000 0.509 10 A N 3.721 126.533 122.820 -0.013 0.000 2.561 10 A HA 0.375 4.694 4.320 -0.003 0.000 0.234 10 A C -0.493 177.085 177.584 -0.011 0.000 1.055 10 A CA -1.017 51.014 52.037 -0.010 0.000 0.756 10 A CB 0.165 19.157 19.000 -0.015 0.000 0.986 10 A HN 0.242 nan 8.150 nan 0.000 0.505 11 P HA -0.115 nan 4.420 nan 0.000 0.220 11 P C 0.489 177.785 177.300 -0.007 0.000 1.148 11 P CA 1.509 64.606 63.100 -0.005 0.000 0.803 11 P CB 0.119 31.818 31.700 -0.002 0.000 0.782 12 N N -0.660 118.035 118.700 -0.009 0.000 2.416 12 N HA 0.309 5.047 4.740 -0.003 0.000 0.267 12 N C 0.472 175.972 175.510 -0.017 0.000 1.294 12 N CA 0.351 53.395 53.050 -0.010 0.000 0.891 12 N CB 0.290 38.773 38.487 -0.007 0.000 1.238 12 N HN 0.052 nan 8.380 nan 0.000 0.508 13 G N 0.529 109.316 108.800 -0.022 0.000 2.697 13 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.240 13 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.240 13 G C -0.432 174.443 174.900 -0.043 0.000 1.346 13 G CA -0.260 44.819 45.100 -0.035 0.000 0.887 13 G HN 0.319 nan 8.290 nan 0.000 0.569 14 L N 2.270 123.452 121.223 -0.069 0.000 2.480 14 L HA 0.367 4.705 4.340 -0.003 0.000 0.243 14 L C 1.023 177.856 176.870 -0.061 0.000 1.315 14 L CA 0.244 55.031 54.840 -0.088 0.000 1.231 14 L CB -0.794 41.159 42.059 -0.178 0.000 1.444 14 L HN 0.746 nan 8.230 nan 0.000 0.409 15 D N -1.362 119.018 120.400 -0.033 0.000 2.425 15 D HA 0.072 4.710 4.640 -0.003 0.000 0.274 15 D C 1.135 177.430 176.300 -0.008 0.000 1.242 15 D CA -0.135 53.854 54.000 -0.017 0.000 1.060 15 D CB 0.114 40.908 40.800 -0.008 0.000 1.112 15 D HN 0.136 nan 8.370 nan 0.000 0.561 16 T N -0.458 114.098 114.554 0.003 0.000 2.635 16 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 16 T C 1.934 176.642 174.700 0.013 0.000 1.040 16 T CA 1.754 63.859 62.100 0.010 0.000 1.156 16 T CB -0.257 68.621 68.868 0.017 0.000 0.863 16 T HN 0.325 nan 8.240 nan 0.000 0.430 17 R N 0.725 121.233 120.500 0.014 0.000 2.070 17 R HA -0.054 4.284 4.340 -0.003 0.000 0.232 17 R C -0.293 176.024 176.300 0.028 0.000 1.138 17 R CA 1.660 57.771 56.100 0.019 0.000 0.936 17 R CB -1.389 28.920 30.300 0.016 0.000 0.839 17 R HN 0.405 nan 8.270 nan 0.000 0.429 18 P HA -0.078 nan 4.420 nan 0.000 0.219 18 P C 0.927 178.268 177.300 0.069 0.000 1.150 18 P CA 1.621 64.748 63.100 0.044 0.000 0.814 18 P CB 0.032 31.746 31.700 0.023 0.000 0.787 19 A N 0.819 123.658 122.820 0.032 0.000 1.902 19 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 19 A C 2.502 180.147 177.584 0.102 0.000 1.181 19 A CA 2.170 54.231 52.037 0.040 0.000 0.623 19 A CB -1.546 17.446 19.000 -0.015 0.000 0.818 19 A HN 0.228 nan 8.150 nan 0.000 0.443 20 A N -0.687 122.168 122.820 0.058 0.000 1.933 20 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 20 A C 2.127 179.752 177.584 0.068 0.000 1.175 20 A CA 1.557 53.620 52.037 0.042 0.000 0.628 20 A CB -0.511 18.498 19.000 0.016 0.000 0.814 20 A HN 0.663 nan 8.150 nan 0.000 0.444 21 Q N -1.798 118.056 119.800 0.089 0.000 2.079 21 Q HA -0.154 4.184 4.340 -0.003 0.000 0.200 21 Q C 1.974 178.057 176.000 0.139 0.000 0.974 21 Q CA 1.507 57.366 55.803 0.094 0.000 0.840 21 Q CB -0.338 28.453 28.738 0.089 0.000 0.898 21 Q HN 0.746 nan 8.270 nan 0.000 0.430 22 F N 1.196 121.165 119.950 0.032 0.000 2.095 22 F HA -0.250 4.276 4.527 -0.002 0.000 0.298 22 F C 2.114 177.947 175.800 0.055 0.000 1.104 22 F CA 1.217 59.248 58.000 0.051 0.000 1.232 22 F CB -0.116 38.904 39.000 0.033 0.000 0.987 22 F HN -0.204 nan 8.300 nan 0.000 0.475 23 V N 0.801 120.852 119.914 0.227 0.000 2.343 23 V HA -0.323 3.796 4.120 -0.003 0.000 0.247 23 V C 2.440 178.538 176.094 0.008 0.000 1.051 23 V CA 2.280 64.641 62.300 0.101 0.000 1.036 23 V CB -0.803 31.065 31.823 0.076 0.000 0.654 23 V HN 0.352 nan 8.190 nan 0.000 0.451 24 K N 0.191 120.597 120.400 0.011 0.000 2.063 24 K HA -0.245 4.073 4.320 -0.003 0.000 0.208 24 K C 2.071 178.648 176.600 -0.038 0.000 1.048 24 K CA 2.067 58.345 56.287 -0.015 0.000 0.928 24 K CB -0.152 32.345 32.500 -0.005 0.000 0.713 24 K HN 0.586 nan 8.250 nan 0.000 0.442 25 E N -0.101 120.081 120.200 -0.030 0.000 2.107 25 E HA -0.142 4.206 4.350 -0.003 0.000 0.191 25 E C 2.054 178.641 176.600 -0.023 0.000 0.982 25 E CA 0.821 57.201 56.400 -0.034 0.000 0.809 25 E CB -0.104 29.647 29.700 0.085 0.000 0.756 25 E HN 0.455 nan 8.360 nan 0.000 0.459 26 A N 2.024 124.810 122.820 -0.058 0.000 1.940 26 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 26 A C 1.964 179.604 177.584 0.094 0.000 1.176 26 A CA 1.454 53.506 52.037 0.025 0.000 0.631 26 A CB -0.357 18.565 19.000 -0.131 0.000 0.814 26 A HN 0.052 nan 8.150 nan 0.000 0.446 27 K N -0.764 119.637 120.400 0.002 0.000 2.360 27 K HA -0.087 4.231 4.320 -0.003 0.000 0.201 27 K C 1.833 178.392 176.600 -0.068 0.000 1.046 27 K CA 0.748 57.025 56.287 -0.016 0.000 0.945 27 K CB -0.319 32.163 32.500 -0.031 0.000 0.750 27 K HN 0.503 nan 8.250 nan 0.000 0.464 28 G N 0.572 109.269 108.800 -0.171 0.000 2.534 28 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.217 28 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.217 28 G C 0.220 174.841 174.900 -0.465 0.000 1.128 28 G CA 0.102 44.988 45.100 -0.357 0.000 0.784 28 G HN 0.023 nan 8.290 nan 0.000 0.542 29 F N 0.336 120.218 119.950 -0.114 0.000 2.379 29 F HA 0.359 4.885 4.527 -0.002 0.000 0.332 29 F C 1.859 177.623 175.800 -0.060 0.000 1.096 29 F CA -0.180 57.764 58.000 -0.094 0.000 1.105 29 F CB 1.714 40.653 39.000 -0.100 0.000 1.189 29 F HN -0.037 nan 8.300 nan 0.000 0.515 30 T N -2.761 111.874 114.554 0.135 0.000 3.054 30 T HA 0.038 4.386 4.350 -0.003 0.000 0.259 30 T C 0.859 175.602 174.700 0.071 0.000 1.092 30 T CA 0.070 62.211 62.100 0.069 0.000 1.121 30 T CB -0.283 68.607 68.868 0.037 0.000 0.912 30 T HN 0.338 nan 8.240 nan 0.000 0.489 31 S N 2.273 118.027 115.700 0.090 0.000 2.566 31 S HA 0.105 4.573 4.470 -0.003 0.000 0.280 31 S C 0.271 174.900 174.600 0.048 0.000 1.343 31 S CA -0.329 57.903 58.200 0.053 0.000 1.036 31 S CB 0.292 63.510 63.200 0.029 0.000 0.866 31 S HN 0.412 nan 8.310 nan 0.000 0.526 32 E N 1.760 121.982 120.200 0.036 0.000 2.324 32 E HA 0.233 4.581 4.350 -0.003 0.000 0.271 32 E C -0.396 176.223 176.600 0.031 0.000 1.028 32 E CA 0.264 56.685 56.400 0.035 0.000 0.890 32 E CB 0.413 30.132 29.700 0.031 0.000 1.004 32 E HN 0.402 nan 8.360 nan 0.000 0.431 33 I N 2.070 122.662 120.570 0.036 0.000 2.436 33 I HA 0.230 4.398 4.170 -0.003 0.000 0.289 33 I C -0.083 176.067 176.117 0.055 0.000 1.010 33 I CA -0.529 60.791 61.300 0.033 0.000 1.098 33 I CB 2.078 40.086 38.000 0.015 0.000 1.266 33 I HN 0.149 nan 8.210 nan 0.000 0.434 34 T N 5.087 119.674 114.554 0.054 0.000 2.841 34 T HA 0.545 4.894 4.350 -0.003 0.000 0.283 34 T C -0.367 174.374 174.700 0.069 0.000 1.000 34 T CA -0.541 61.594 62.100 0.058 0.000 0.977 34 T CB 2.282 71.172 68.868 0.036 0.000 0.979 34 T HN 0.166 nan 8.240 nan 0.000 0.446 35 V N 3.037 122.996 119.914 0.074 0.000 2.435 35 V HA 0.585 4.703 4.120 -0.003 0.000 0.290 35 V C 0.103 176.209 176.094 0.019 0.000 1.030 35 V CA -0.622 61.710 62.300 0.053 0.000 0.881 35 V CB 1.813 33.663 31.823 0.045 0.000 0.983 35 V HN 1.002 nan 8.190 nan 0.000 0.445 36 T N 3.181 117.737 114.554 0.004 0.000 2.812 36 T HA 0.521 4.869 4.350 -0.003 0.000 0.282 36 T C -0.439 174.252 174.700 -0.016 0.000 0.990 36 T CA -0.444 61.653 62.100 -0.005 0.000 0.960 36 T CB 1.482 70.347 68.868 -0.006 0.000 0.948 36 T HN 0.661 nan 8.240 nan 0.000 0.438 37 S N 3.110 118.800 115.700 -0.017 0.000 2.672 37 S HA 0.444 4.913 4.470 -0.003 0.000 0.291 37 S C 0.049 174.639 174.600 -0.017 0.000 1.145 37 S CA -0.557 57.630 58.200 -0.023 0.000 1.013 37 S CB 0.332 63.513 63.200 -0.031 0.000 1.017 37 S HN 0.789 nan 8.310 nan 0.000 0.487 38 N N 3.368 122.058 118.700 -0.016 0.000 2.714 38 N HA -0.189 4.549 4.740 -0.003 0.000 0.252 38 N C 0.756 176.260 175.510 -0.010 0.000 1.014 38 N CA 2.072 55.114 53.050 -0.013 0.000 0.735 38 N CB -1.350 37.129 38.487 -0.012 0.000 0.924 38 N HN 1.717 nan 8.380 nan 0.000 0.540 39 G N -0.842 107.952 108.800 -0.010 0.000 2.168 39 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.257 39 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.257 39 G C -0.036 174.862 174.900 -0.003 0.000 0.997 39 G CA 0.816 45.912 45.100 -0.007 0.000 0.708 39 G HN 0.782 nan 8.290 nan 0.000 0.520 40 K N 0.335 120.734 120.400 -0.003 0.000 2.376 40 K HA 0.624 4.942 4.320 -0.003 0.000 0.257 40 K C -0.442 176.160 176.600 0.003 0.000 0.939 40 K CA -0.485 55.803 56.287 0.001 0.000 0.809 40 K CB 1.155 33.656 32.500 0.001 0.000 1.121 40 K HN 0.085 nan 8.250 nan 0.000 0.425 41 S N 1.316 117.021 115.700 0.010 0.000 2.532 41 S HA 0.849 5.317 4.470 -0.003 0.000 0.301 41 S C -1.366 173.249 174.600 0.025 0.000 1.083 41 S CA -0.792 57.417 58.200 0.015 0.000 1.025 41 S CB 1.800 65.008 63.200 0.015 0.000 1.056 41 S HN 0.736 nan 8.310 nan 0.000 0.494 42 A N 1.233 124.073 122.820 0.033 0.000 2.574 42 A HA 0.747 5.065 4.320 -0.003 0.000 0.297 42 A C -0.285 177.334 177.584 0.059 0.000 1.062 42 A CA -0.681 51.383 52.037 0.046 0.000 0.686 42 A CB 1.335 20.363 19.000 0.046 0.000 1.285 42 A HN 0.668 nan 8.150 nan 0.000 0.403 43 S N 0.714 116.453 115.700 0.064 0.000 2.546 43 S HA 0.332 4.801 4.470 -0.003 0.000 0.290 43 S C 1.437 176.097 174.600 0.099 0.000 1.290 43 S CA 0.272 58.516 58.200 0.072 0.000 1.069 43 S CB 0.566 63.804 63.200 0.064 0.000 0.846 43 S HN 1.885 nan 8.310 nan 0.000 0.495 44 A N 5.024 127.922 122.820 0.131 0.000 2.172 44 A HA 0.034 4.353 4.320 -0.003 0.000 0.216 44 A C 1.804 179.478 177.584 0.151 0.000 1.154 44 A CA 0.960 53.132 52.037 0.225 0.000 0.701 44 A CB -0.193 18.956 19.000 0.247 0.000 0.789 44 A HN 0.890 nan 8.150 nan 0.000 0.465 45 K N -0.474 119.976 120.400 0.082 0.000 2.387 45 K HA 0.145 4.463 4.320 -0.003 0.000 0.198 45 K C 0.014 176.621 176.600 0.011 0.000 1.022 45 K CA 0.212 56.524 56.287 0.042 0.000 1.128 45 K CB 0.311 32.832 32.500 0.035 0.000 0.853 45 K HN 0.242 nan 8.250 nan 0.000 0.523 46 S N 1.107 116.814 115.700 0.011 0.000 2.756 46 S HA 0.188 4.656 4.470 -0.003 0.000 0.303 46 S C 0.357 174.885 174.600 -0.120 0.000 1.135 46 S CA -0.675 57.491 58.200 -0.057 0.000 1.066 46 S CB 0.921 64.140 63.200 0.031 0.000 1.008 46 S HN 0.167 nan 8.310 nan 0.000 0.482 47 L N 6.616 127.650 121.223 -0.316 0.000 1.976 47 L HA 0.102 4.440 4.340 -0.003 0.000 0.209 47 L C 1.775 178.526 176.870 -0.198 0.000 1.071 47 L CA 2.234 56.907 54.840 -0.278 0.000 0.746 47 L CB -1.027 40.834 42.059 -0.330 0.000 0.890 47 L HN 0.865 nan 8.230 nan 0.000 0.432 48 F N -0.722 119.246 119.950 0.031 0.000 2.171 48 F HA -0.148 4.377 4.527 -0.004 0.000 0.300 48 F C 2.535 178.345 175.800 0.018 0.000 1.090 48 F CA 1.404 59.417 58.000 0.021 0.000 1.293 48 F CB -1.067 37.943 39.000 0.017 0.000 1.013 48 F HN 0.035 nan 8.300 nan 0.000 0.486 49 K N 0.928 121.531 120.400 0.340 0.000 2.057 49 K HA -0.151 4.168 4.320 -0.003 0.000 0.206 49 K C 2.099 178.758 176.600 0.099 0.000 1.050 49 K CA 1.064 57.464 56.287 0.187 0.000 0.935 49 K CB -0.322 32.283 32.500 0.175 0.000 0.715 49 K HN 0.263 nan 8.250 nan 0.000 0.439 50 L N 1.881 123.145 121.223 0.069 0.000 2.079 50 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 50 L C 1.815 178.694 176.870 0.014 0.000 1.081 50 L CA 1.786 56.645 54.840 0.032 0.000 0.752 50 L CB -0.374 41.702 42.059 0.027 0.000 0.896 50 L HN 0.254 nan 8.230 nan 0.000 0.433 51 Q N -1.230 118.589 119.800 0.033 0.000 2.488 51 Q HA -0.110 4.228 4.340 -0.003 0.000 0.211 51 Q C 1.776 177.795 176.000 0.031 0.000 0.967 51 Q CA 1.317 57.136 55.803 0.026 0.000 0.926 51 Q CB -0.222 28.544 28.738 0.046 0.000 0.992 51 Q HN 0.778 nan 8.270 nan 0.000 0.506 52 T N -2.055 112.524 114.554 0.041 0.000 3.055 52 T HA 0.019 4.368 4.350 -0.003 0.000 0.265 52 T C 0.707 175.414 174.700 0.012 0.000 1.111 52 T CA -0.065 62.053 62.100 0.031 0.000 1.118 52 T CB 0.060 68.951 68.868 0.039 0.000 0.909 52 T HN -0.085 nan 8.240 nan 0.000 0.501 53 L N 2.196 123.420 121.223 0.003 0.000 2.452 53 L HA 0.537 4.875 4.340 -0.003 0.000 0.267 53 L C 1.243 178.101 176.870 -0.019 0.000 1.188 53 L CA -0.198 54.635 54.840 -0.011 0.000 0.821 53 L CB -0.004 42.041 42.059 -0.023 0.000 1.102 53 L HN 0.348 nan 8.230 nan 0.000 0.470 54 G N 3.279 112.067 108.800 -0.021 0.000 2.335 54 G HA2 0.377 4.335 3.960 -0.003 0.000 0.268 54 G HA3 0.377 4.335 3.960 -0.003 0.000 0.268 54 G C 0.155 175.031 174.900 -0.039 0.000 1.228 54 G CA -0.228 44.857 45.100 -0.025 0.000 0.968 54 G HN 0.608 nan 8.290 nan 0.000 0.459 55 L N 2.828 124.024 121.223 -0.044 0.000 3.366 55 L HA 0.161 4.499 4.340 -0.003 0.000 0.304 55 L C 1.260 178.098 176.870 -0.054 0.000 1.292 55 L CA -0.491 54.310 54.840 -0.065 0.000 1.012 55 L CB 0.203 42.209 42.059 -0.087 0.000 1.414 55 L HN 0.655 nan 8.230 nan 0.000 0.603 56 T N -2.920 111.611 114.554 -0.038 0.000 2.856 56 T HA 0.082 4.430 4.350 -0.003 0.000 0.306 56 T C 0.200 174.881 174.700 -0.032 0.000 1.062 56 T CA -0.349 61.733 62.100 -0.030 0.000 1.083 56 T CB 1.205 70.060 68.868 -0.022 0.000 0.984 56 T HN 0.226 nan 8.240 nan 0.000 0.542 57 Q N 0.449 120.234 119.800 -0.026 0.000 2.283 57 Q HA 0.310 4.648 4.340 -0.003 0.000 0.301 57 Q C 1.446 177.434 176.000 -0.021 0.000 1.063 57 Q CA 1.241 57.030 55.803 -0.023 0.000 0.952 57 Q CB -0.456 28.272 28.738 -0.017 0.000 1.166 57 Q HN 1.258 nan 8.270 nan 0.000 0.381 58 G N 2.664 111.451 108.800 -0.021 0.000 2.195 58 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.246 58 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.246 58 G C 0.082 174.969 174.900 -0.021 0.000 0.984 58 G CA 0.166 45.255 45.100 -0.018 0.000 0.633 58 G HN 0.649 nan 8.290 nan 0.000 0.525 59 T N 1.486 116.024 114.554 -0.027 0.000 2.834 59 T HA 0.449 4.798 4.350 -0.003 0.000 0.298 59 T C 0.505 175.186 174.700 -0.032 0.000 0.966 59 T CA 0.085 62.166 62.100 -0.030 0.000 1.141 59 T CB 2.129 70.974 68.868 -0.038 0.000 0.905 59 T HN 0.477 nan 8.240 nan 0.000 0.535 60 V N 5.606 125.504 119.914 -0.027 0.000 2.364 60 V HA 0.370 4.488 4.120 -0.003 0.000 0.272 60 V C 0.493 176.570 176.094 -0.029 0.000 1.036 60 V CA -0.655 61.629 62.300 -0.026 0.000 0.880 60 V CB 0.676 32.487 31.823 -0.021 0.000 0.991 60 V HN 0.784 nan 8.190 nan 0.000 0.460 61 V N 2.402 122.297 119.914 -0.032 0.000 2.850 61 V HA 0.747 4.865 4.120 -0.003 0.000 0.315 61 V C 0.041 176.122 176.094 -0.022 0.000 1.064 61 V CA -0.366 61.915 62.300 -0.032 0.000 0.979 61 V CB 1.975 33.768 31.823 -0.050 0.000 1.039 61 V HN 0.696 nan 8.190 nan 0.000 0.452 62 T N 4.431 118.973 114.554 -0.019 0.000 2.771 62 T HA 0.654 5.003 4.350 -0.003 0.000 0.281 62 T C -0.207 174.494 174.700 0.002 0.000 0.982 62 T CA -0.022 62.066 62.100 -0.020 0.000 0.978 62 T CB 0.757 69.606 68.868 -0.033 0.000 0.930 62 T HN 0.617 nan 8.240 nan 0.000 0.447 63 I N 2.938 123.515 120.570 0.012 0.000 2.330 63 I HA 0.374 4.543 4.170 -0.003 0.000 0.289 63 I C 0.143 176.264 176.117 0.006 0.000 1.001 63 I CA -0.435 60.894 61.300 0.048 0.000 1.193 63 I CB 1.298 39.362 38.000 0.107 0.000 1.345 63 I HN 0.525 nan 8.210 nan 0.000 0.461 64 S N 4.653 120.360 115.700 0.013 0.000 2.513 64 S HA 0.890 5.358 4.470 -0.003 0.000 0.299 64 S C -0.523 174.092 174.600 0.023 0.000 1.087 64 S CA -0.706 57.493 58.200 -0.002 0.000 1.012 64 S CB 2.244 65.437 63.200 -0.012 0.000 1.044 64 S HN 0.733 nan 8.310 nan 0.000 0.485 65 A N 1.613 124.458 122.820 0.041 0.000 2.515 65 A HA 0.833 5.151 4.320 -0.003 0.000 0.298 65 A C -1.336 176.278 177.584 0.050 0.000 1.059 65 A CA -0.663 51.396 52.037 0.036 0.000 0.698 65 A CB 1.743 20.748 19.000 0.009 0.000 1.289 65 A HN 0.652 nan 8.150 nan 0.000 0.404 66 E N 0.412 120.634 120.200 0.036 0.000 2.244 66 E HA 0.639 4.987 4.350 -0.003 0.000 0.260 66 E C -0.164 176.454 176.600 0.030 0.000 0.884 66 E CA 0.517 56.939 56.400 0.036 0.000 0.777 66 E CB 1.418 31.137 29.700 0.031 0.000 1.197 66 E HN 1.872 nan 8.360 nan 0.000 0.416 67 G N 3.243 112.060 108.800 0.029 0.000 2.356 67 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.288 67 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.288 67 G C 0.088 175.001 174.900 0.021 0.000 1.302 67 G CA 0.004 45.119 45.100 0.026 0.000 0.887 67 G HN 0.482 nan 8.290 nan 0.000 0.521 68 E N -1.030 119.183 120.200 0.022 0.000 2.268 68 E HA -0.022 4.326 4.350 -0.003 0.000 0.195 68 E C 0.822 177.431 176.600 0.015 0.000 0.995 68 E CA 1.690 58.099 56.400 0.015 0.000 0.836 68 E CB -0.058 29.651 29.700 0.015 0.000 0.763 68 E HN 0.404 nan 8.360 nan 0.000 0.491 69 D N 0.934 121.353 120.400 0.033 0.000 2.593 69 D HA -0.043 4.596 4.640 -0.003 0.000 0.241 69 D C 1.101 177.382 176.300 -0.032 0.000 1.257 69 D CA -0.077 53.947 54.000 0.039 0.000 0.828 69 D CB -0.096 40.801 40.800 0.161 0.000 1.049 69 D HN 0.530 nan 8.370 nan 0.000 0.490 70 E N 0.336 120.514 120.200 -0.036 0.000 2.085 70 E HA -0.343 4.006 4.350 -0.003 0.000 0.194 70 E C 1.750 178.304 176.600 -0.077 0.000 0.994 70 E CA 0.876 57.254 56.400 -0.036 0.000 0.801 70 E CB -0.230 29.490 29.700 0.034 0.000 0.743 70 E HN 0.373 nan 8.360 nan 0.000 0.453 71 Q N 1.274 120.957 119.800 -0.195 0.000 2.046 71 Q HA -0.171 4.167 4.340 -0.003 0.000 0.200 71 Q C 2.333 178.141 176.000 -0.321 0.000 0.975 71 Q CA 1.595 57.094 55.803 -0.506 0.000 0.836 71 Q CB -0.012 28.288 28.738 -0.730 0.000 0.896 71 Q HN 0.241 nan 8.270 nan 0.000 0.428 72 K N -0.166 120.106 120.400 -0.213 0.000 2.063 72 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 72 K C 1.906 178.332 176.600 -0.290 0.000 1.048 72 K CA 1.254 57.462 56.287 -0.131 0.000 0.928 72 K CB -0.218 32.284 32.500 0.003 0.000 0.713 72 K HN 0.244 nan 8.250 nan 0.000 0.442 73 A N 0.824 123.287 122.820 -0.594 0.000 1.858 73 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 73 A C 2.289 179.546 177.584 -0.545 0.000 1.190 73 A CA 1.804 53.093 52.037 -1.248 0.000 0.617 73 A CB -0.763 17.637 19.000 -0.999 0.000 0.827 73 A HN 0.182 nan 8.150 nan 0.000 0.443 74 V N 0.144 119.939 119.914 -0.198 0.000 2.295 74 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 74 V C 2.438 178.561 176.094 0.048 0.000 1.049 74 V CA 2.398 64.706 62.300 0.015 0.000 1.024 74 V CB -0.951 31.029 31.823 0.262 0.000 0.648 74 V HN 0.654 nan 8.190 nan 0.000 0.447 75 E N -0.953 119.279 120.200 0.052 0.000 2.110 75 E HA -0.250 4.098 4.350 -0.003 0.000 0.193 75 E C 2.251 178.878 176.600 0.045 0.000 0.988 75 E CA 1.275 57.712 56.400 0.062 0.000 0.804 75 E CB -0.281 29.435 29.700 0.027 0.000 0.745 75 E HN 0.676 nan 8.360 nan 0.000 0.458 76 H N 1.037 120.068 119.070 -0.065 0.000 2.319 76 H HA -0.099 4.455 4.556 -0.003 0.000 0.299 76 H C 2.096 177.417 175.328 -0.011 0.000 1.092 76 H CA 1.359 57.401 56.048 -0.009 0.000 1.302 76 H CB -0.015 29.789 29.762 0.070 0.000 1.373 76 H HN 0.141 nan 8.280 nan 0.000 0.497 77 L N -0.039 121.213 121.223 0.048 0.000 2.156 77 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 77 L C 2.924 179.864 176.870 0.117 0.000 1.095 77 L CA 0.432 55.284 54.840 0.020 0.000 0.770 77 L CB -0.215 41.782 42.059 -0.102 0.000 0.914 77 L HN 0.076 nan 8.230 nan 0.000 0.439 78 V N 0.290 120.254 119.914 0.084 0.000 2.295 78 V HA -0.329 3.789 4.120 -0.003 0.000 0.246 78 V C 2.608 178.727 176.094 0.041 0.000 1.049 78 V CA 1.958 64.306 62.300 0.079 0.000 1.024 78 V CB -0.485 31.379 31.823 0.068 0.000 0.648 78 V HN 0.443 nan 8.190 nan 0.000 0.447 79 K N -0.325 120.071 120.400 -0.007 0.000 2.057 79 K HA -0.205 4.113 4.320 -0.003 0.000 0.207 79 K C 2.184 178.754 176.600 -0.050 0.000 1.049 79 K CA 1.659 57.922 56.287 -0.041 0.000 0.931 79 K CB -0.255 32.196 32.500 -0.082 0.000 0.714 79 K HN 0.330 nan 8.250 nan 0.000 0.440 80 L N 1.231 122.401 121.223 -0.088 0.000 2.079 80 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 80 L C 2.304 179.213 176.870 0.065 0.000 1.081 80 L CA 1.599 56.415 54.840 -0.040 0.000 0.752 80 L CB -0.501 41.532 42.059 -0.044 0.000 0.896 80 L HN 0.259 nan 8.230 nan 0.000 0.433 81 M N -0.201 119.468 119.600 0.115 0.000 2.144 81 M HA -0.206 4.272 4.480 -0.003 0.000 0.260 81 M C 2.159 178.487 176.300 0.047 0.000 1.067 81 M CA 2.038 57.401 55.300 0.105 0.000 1.095 81 M CB -0.747 31.909 32.600 0.094 0.000 1.365 81 M HN 0.365 nan 8.290 nan 0.000 0.406 82 A N -0.969 121.869 122.820 0.029 0.000 2.019 82 A HA -0.159 4.160 4.320 -0.003 0.000 0.219 82 A C 1.919 179.511 177.584 0.013 0.000 1.164 82 A CA 1.834 53.879 52.037 0.014 0.000 0.644 82 A CB -0.727 18.278 19.000 0.007 0.000 0.805 82 A HN 0.701 nan 8.150 nan 0.000 0.449 83 E N -0.717 119.493 120.200 0.017 0.000 2.447 83 E HA 0.210 4.559 4.350 -0.003 0.000 0.195 83 E C -0.096 176.519 176.600 0.025 0.000 1.028 83 E CA -0.373 56.037 56.400 0.016 0.000 0.876 83 E CB 0.066 29.772 29.700 0.009 0.000 0.885 83 E HN 0.532 nan 8.360 nan 0.000 0.500 84 L N 2.506 123.751 121.223 0.036 0.000 2.436 84 L HA 0.104 4.442 4.340 -0.003 0.000 0.265 84 L C 0.975 177.858 176.870 0.021 0.000 1.168 84 L CA -0.221 54.643 54.840 0.041 0.000 0.815 84 L CB 0.429 42.526 42.059 0.063 0.000 1.109 84 L HN 0.168 nan 8.230 nan 0.000 0.462 85 E N 0.000 120.212 120.200 0.021 0.000 2.725 85 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 85 E CA 0.000 56.407 56.400 0.012 0.000 0.976 85 E CB 0.000 29.709 29.700 0.015 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440