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 1vox_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 0.957 121.529 120.570 0.002 0.000 2.530 4 I HA 0.465 4.635 4.170 -0.000 0.000 0.297 4 I C -0.247 175.872 176.117 0.003 0.000 1.011 4 I CA -0.998 60.303 61.300 0.002 0.000 1.107 4 I CB 1.948 39.950 38.000 0.002 0.000 1.285 4 I HN 0.174 nan 8.210 nan 0.000 0.436 5 R N 6.296 126.798 120.500 0.003 0.000 2.562 5 R HA 0.830 5.170 4.340 -0.000 0.000 0.298 5 R C -1.524 174.779 176.300 0.004 0.000 0.961 5 R CA -0.397 55.706 56.100 0.004 0.000 0.881 5 R CB 1.557 31.859 30.300 0.004 0.000 1.159 5 R HN 0.637 nan 8.270 nan 0.000 0.450 6 I N 1.500 122.073 120.570 0.005 0.000 3.264 6 I HA 0.569 4.739 4.170 -0.000 0.000 0.315 6 I C -1.032 175.089 176.117 0.007 0.000 1.154 6 I CA -1.137 60.166 61.300 0.005 0.000 0.962 6 I CB 2.486 40.489 38.000 0.005 0.000 1.265 6 I HN 0.553 nan 8.210 nan 0.000 0.463 7 K N 2.101 122.505 120.400 0.007 0.000 2.622 7 K HA 0.635 4.955 4.320 -0.000 0.000 0.273 7 K C -2.318 174.287 176.600 0.008 0.000 0.957 7 K CA -0.544 55.749 56.287 0.010 0.000 0.861 7 K CB 2.135 34.641 32.500 0.010 0.000 1.405 7 K HN 0.638 nan 8.250 nan 0.000 0.406 8 L N 2.347 123.578 121.223 0.014 0.000 2.230 8 L HA 0.749 5.089 4.340 -0.000 0.000 0.255 8 L C -0.420 176.460 176.870 0.016 0.000 1.039 8 L CA -1.215 53.632 54.840 0.012 0.000 0.846 8 L CB 2.044 44.114 42.059 0.018 0.000 1.419 8 L HN 0.801 nan 8.230 nan 0.000 0.435 9 R N -0.591 119.913 120.500 0.007 0.000 2.774 9 R HA 0.795 5.135 4.340 -0.000 0.000 0.279 9 R C -1.084 175.196 176.300 -0.033 0.000 1.022 9 R CA -0.772 55.329 56.100 0.002 0.000 0.855 9 R CB 1.542 31.828 30.300 -0.022 0.000 1.279 9 R HN 0.817 nan 8.270 nan 0.000 0.485 10 G N -0.411 108.362 108.800 -0.045 0.000 0.000 10 G HA2 0.359 4.319 3.960 -0.000 0.000 0.000 10 G HA3 0.359 4.319 3.960 -0.000 0.000 0.000 10 G C -1.228 173.712 174.900 0.067 0.000 0.000 10 G CA -0.787 44.244 45.100 -0.116 0.000 0.000 10 G HN 0.396 nan 8.290 nan 0.000 0.000 11 F N -0.683 119.308 119.950 0.068 0.000 2.376 11 F HA 0.320 4.847 4.527 -0.000 0.000 0.234 11 F C 1.281 177.187 175.800 0.175 0.000 1.010 11 F CA -0.149 57.888 58.000 0.061 0.000 1.100 11 F CB 0.325 39.354 39.000 0.048 0.000 1.360 11 F HN 0.341 nan 8.300 nan 0.000 0.649 12 D N 1.850 122.488 120.400 0.397 0.000 2.376 12 D HA -0.115 4.525 4.640 -0.000 0.000 0.278 12 D C 1.091 177.585 176.300 0.323 0.000 1.384 12 D CA 0.103 54.296 54.000 0.321 0.000 1.033 12 D CB 0.235 41.160 40.800 0.208 0.000 1.102 12 D HN 0.480 nan 8.370 nan 0.000 0.530 13 H N 3.917 123.113 119.070 0.210 0.000 2.518 13 H HA -0.093 4.463 4.556 -0.000 0.000 0.289 13 H C 0.967 176.331 175.328 0.060 0.000 1.051 13 H CA 0.781 56.904 56.048 0.125 0.000 1.280 13 H CB -0.072 29.691 29.762 0.002 0.000 1.380 13 H HN 0.407 nan 8.280 nan 0.000 0.566 14 K N -0.144 120.060 120.400 -0.327 0.000 2.211 14 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 14 K C 1.966 178.483 176.600 -0.138 0.000 1.047 14 K CA 1.675 57.760 56.287 -0.338 0.000 0.935 14 K CB 0.091 32.502 32.500 -0.147 0.000 0.728 14 K HN 0.312 nan 8.250 nan 0.000 0.452 15 T N -0.224 114.305 114.554 -0.040 0.000 2.990 15 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 15 T C 1.500 176.203 174.700 0.006 0.000 1.041 15 T CA -0.154 61.940 62.100 -0.010 0.000 1.010 15 T CB 0.184 69.062 68.868 0.016 0.000 1.003 15 T HN -0.003 nan 8.240 nan 0.000 0.499 16 L N 0.855 122.100 121.223 0.036 0.000 1.993 16 L HA 0.038 4.378 4.340 -0.000 0.000 0.206 16 L C 2.436 179.325 176.870 0.031 0.000 1.074 16 L CA 1.434 56.309 54.840 0.059 0.000 0.746 16 L CB -0.597 41.546 42.059 0.141 0.000 0.896 16 L HN 0.194 nan 8.230 nan 0.000 0.435 17 D N 0.520 120.931 120.400 0.018 0.000 2.221 17 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 17 D C 2.028 178.317 176.300 -0.019 0.000 0.982 17 D CA 1.389 55.389 54.000 -0.001 0.000 0.857 17 D CB 0.056 40.846 40.800 -0.017 0.000 0.934 17 D HN 0.371 nan 8.370 nan 0.000 0.475 18 A N 1.005 123.805 122.820 -0.034 0.000 1.825 18 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 18 A C 2.346 179.922 177.584 -0.013 0.000 1.206 18 A CA 1.832 53.851 52.037 -0.030 0.000 0.609 18 A CB -0.992 17.986 19.000 -0.036 0.000 0.851 18 A HN 0.210 nan 8.150 nan 0.000 0.445 19 S N -0.372 115.324 115.700 -0.007 0.000 2.440 19 S HA -0.107 4.363 4.470 -0.000 0.000 0.240 19 S C 1.950 176.550 174.600 0.001 0.000 1.014 19 S CA 1.565 59.764 58.200 -0.002 0.000 0.980 19 S CB -0.684 62.517 63.200 0.001 0.000 0.775 19 S HN 0.857 nan 8.310 nan 0.000 0.499 20 A N 1.115 123.937 122.820 0.004 0.000 1.836 20 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 20 A C 2.064 179.650 177.584 0.003 0.000 1.214 20 A CA 1.998 54.040 52.037 0.007 0.000 0.636 20 A CB -1.196 17.810 19.000 0.011 0.000 0.847 20 A HN 0.537 nan 8.150 nan 0.000 0.451 21 Q N -0.562 119.238 119.800 0.001 0.000 2.500 21 Q HA -0.005 4.335 4.340 -0.000 0.000 0.213 21 Q C 1.764 177.763 176.000 -0.002 0.000 0.974 21 Q CA 1.218 57.021 55.803 -0.000 0.000 0.918 21 Q CB -0.338 28.399 28.738 -0.002 0.000 0.980 21 Q HN 0.735 nan 8.270 nan 0.000 0.505 22 K N -0.297 120.101 120.400 -0.003 0.000 2.160 22 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 22 K C 0.744 177.343 176.600 -0.002 0.000 1.047 22 K CA 1.172 57.457 56.287 -0.003 0.000 0.930 22 K CB 0.130 32.628 32.500 -0.004 0.000 0.720 22 K HN 0.167 nan 8.250 nan 0.000 0.450 23 I N -1.468 119.101 120.570 -0.001 0.000 3.718 23 I HA -0.091 4.079 4.170 -0.000 0.000 0.297 23 I C 1.658 177.776 176.117 0.001 0.000 1.220 23 I CA 0.195 61.495 61.300 -0.000 0.000 1.381 23 I CB 0.260 38.260 38.000 -0.000 0.000 1.238 23 I HN -0.185 nan 8.210 nan 0.000 0.448 24 V N 0.936 120.851 119.914 0.002 0.000 2.231 24 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 24 V C 2.333 178.428 176.094 0.001 0.000 1.054 24 V CA 2.167 64.469 62.300 0.002 0.000 1.015 24 V CB -0.763 31.062 31.823 0.004 0.000 0.638 24 V HN 0.426 nan 8.190 nan 0.000 0.444 25 E N 0.389 120.590 120.200 0.001 0.000 2.171 25 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 25 E C 1.625 178.225 176.600 -0.000 0.000 0.997 25 E CA 1.136 57.536 56.400 0.000 0.000 0.810 25 E CB -0.300 29.400 29.700 -0.001 0.000 0.738 25 E HN 0.597 nan 8.360 nan 0.000 0.467 26 A N 0.149 122.969 122.820 -0.000 0.000 2.810 26 A HA 0.342 4.662 4.320 -0.000 0.000 0.247 26 A C 1.042 178.626 177.584 0.000 0.000 1.576 26 A CA 0.763 52.800 52.037 -0.000 0.000 1.294 26 A CB -0.401 18.599 19.000 -0.001 0.000 0.976 26 A HN 0.256 nan 8.150 nan 0.000 0.631 27 A N -0.679 122.141 122.820 0.000 0.000 1.996 27 A HA 0.191 4.511 4.320 -0.000 0.000 0.185 27 A C 1.715 179.299 177.584 0.001 0.000 1.803 27 A CA 0.076 52.114 52.037 0.001 0.000 1.335 27 A CB -0.028 18.972 19.000 0.001 0.000 1.486 27 A HN 0.405 nan 8.150 nan 0.000 0.408 28 R N 0.898 121.399 120.500 0.001 0.000 2.200 28 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 28 R C 1.858 178.159 176.300 0.001 0.000 1.127 28 R CA 1.324 57.424 56.100 0.001 0.000 0.989 28 R CB -0.295 30.005 30.300 0.001 0.000 0.869 28 R HN 0.509 nan 8.270 nan 0.000 0.459 29 R N 0.083 120.583 120.500 0.000 0.000 2.170 29 R HA -0.117 4.223 4.340 -0.000 0.000 0.242 29 R C 1.795 178.095 176.300 0.000 0.000 1.145 29 R CA 1.814 57.914 56.100 0.000 0.000 0.984 29 R CB -0.092 30.208 30.300 0.000 0.000 0.869 29 R HN 0.291 nan 8.270 nan 0.000 0.455 30 S N -1.906 113.794 115.700 0.000 0.000 2.648 30 S HA 0.177 4.647 4.470 -0.000 0.000 0.270 30 S C 0.799 175.400 174.600 0.001 0.000 1.080 30 S CA -0.222 57.978 58.200 0.001 0.000 1.159 30 S CB 0.767 63.967 63.200 0.000 0.000 1.091 30 S HN 0.303 nan 8.310 nan 0.000 0.605 31 G N 1.443 110.244 108.800 0.001 0.000 2.588 31 G HA2 0.674 4.634 3.960 -0.000 0.000 0.281 31 G HA3 0.674 4.634 3.960 -0.000 0.000 0.281 31 G C 0.477 175.378 174.900 0.001 0.000 1.236 31 G CA -0.200 44.901 45.100 0.001 0.000 0.969 31 G HN 0.558 nan 8.290 nan 0.000 0.504 32 A N -0.925 121.895 122.820 0.001 0.000 3.155 32 A HA 0.269 4.589 4.320 -0.000 0.000 0.170 32 A C 1.743 179.328 177.584 0.002 0.000 2.084 32 A CA 0.726 52.764 52.037 0.001 0.000 1.019 32 A CB -0.500 18.501 19.000 0.002 0.000 1.912 32 A HN 0.630 nan 8.150 nan 0.000 0.816 33 Q N -0.926 118.875 119.800 0.002 0.000 2.437 33 Q HA 0.168 4.508 4.340 -0.000 0.000 0.210 33 Q C -0.420 175.581 176.000 0.002 0.000 0.972 33 Q CA 0.763 56.567 55.803 0.002 0.000 0.903 33 Q CB -0.581 28.158 28.738 0.002 0.000 0.967 33 Q HN 0.636 nan 8.270 nan 0.000 0.486 34 V N -0.731 119.185 119.914 0.002 0.000 3.713 34 V HA -0.345 3.775 4.120 -0.000 0.000 0.529 34 V C 1.169 177.265 176.094 0.004 0.000 0.682 34 V CA 0.583 62.884 62.300 0.003 0.000 2.089 34 V CB -1.313 30.511 31.823 0.003 0.000 2.494 34 V HN 0.482 nan 8.190 nan 0.000 0.516 35 S N 0.888 116.591 115.700 0.004 0.000 2.482 35 S HA 0.255 4.725 4.470 -0.000 0.000 0.226 35 S C 0.852 175.456 174.600 0.005 0.000 1.048 35 S CA 2.002 60.205 58.200 0.005 0.000 1.158 35 S CB -0.422 62.782 63.200 0.006 0.000 1.130 35 S HN 2.658 nan 8.310 nan 0.000 0.413 36 G N 0.870 109.673 108.800 0.006 0.000 2.340 36 G HA2 0.211 4.171 3.960 -0.000 0.000 0.527 36 G HA3 0.211 4.171 3.960 -0.000 0.000 0.527 36 G C -3.406 171.499 174.900 0.008 0.000 1.381 36 G CA -0.812 44.291 45.100 0.006 0.000 1.001 36 G HN 0.267 nan 8.290 nan 0.000 0.626 37 P HA 0.376 nan 4.420 nan 0.000 0.268 37 P C 0.048 177.355 177.300 0.011 0.000 1.282 37 P CA 0.105 63.211 63.100 0.010 0.000 0.880 37 P CB -0.179 31.526 31.700 0.008 0.000 0.971 38 I N 2.897 123.476 120.570 0.015 0.000 2.405 38 I HA 0.357 4.527 4.170 -0.000 0.000 0.280 38 I C -1.436 174.695 176.117 0.023 0.000 1.027 38 I CA -2.945 58.365 61.300 0.016 0.000 1.161 38 I CB 1.814 39.823 38.000 0.016 0.000 1.300 38 I HN 0.017 nan 8.210 nan 0.000 0.463 39 P HA -0.146 nan 4.420 nan 0.000 0.216 39 P C 0.483 177.810 177.300 0.046 0.000 1.153 39 P CA 0.869 63.984 63.100 0.025 0.000 0.858 39 P CB 0.263 31.966 31.700 0.006 0.000 0.789 40 L N -2.507 118.740 121.223 0.039 0.000 0.596 40 L HA -0.094 4.246 4.340 -0.000 0.000 0.356 40 L C -2.088 174.819 176.870 0.062 0.000 1.005 40 L CA -0.878 53.990 54.840 0.046 0.000 1.223 40 L CB -1.946 40.143 42.059 0.050 0.000 0.021 40 L HN 0.116 nan 8.230 nan 0.000 0.096 41 P HA -0.019 nan 4.420 nan 0.000 0.269 41 P C -0.316 177.037 177.300 0.089 0.000 1.205 41 P CA 0.167 63.301 63.100 0.057 0.000 0.780 41 P CB 0.302 32.023 31.700 0.035 0.000 0.858 42 T N 3.058 117.669 114.554 0.095 0.000 2.910 42 T HA 0.205 4.555 4.350 -0.000 0.000 0.323 42 T C 0.632 175.349 174.700 0.028 0.000 1.091 42 T CA -0.442 61.722 62.100 0.107 0.000 0.960 42 T CB -0.311 68.660 68.868 0.171 0.000 1.024 42 T HN 0.225 nan 8.240 nan 0.000 0.509 43 R N 2.771 123.279 120.500 0.013 0.000 2.808 43 R HA 0.137 4.477 4.340 -0.000 0.000 0.248 43 R C 0.253 176.533 176.300 -0.035 0.000 1.539 43 R CA -0.255 55.842 56.100 -0.006 0.000 1.071 43 R CB -0.550 29.753 30.300 0.005 0.000 1.172 43 R HN 0.408 nan 8.270 nan 0.000 0.579 44 V N 3.341 123.228 119.914 -0.046 0.000 3.032 44 V HA -0.036 4.084 4.120 -0.000 0.000 0.307 44 V C 0.981 176.999 176.094 -0.126 0.000 1.097 44 V CA 0.348 62.601 62.300 -0.078 0.000 1.191 44 V CB 0.421 32.204 31.823 -0.066 0.000 0.964 44 V HN 0.600 nan 8.190 nan 0.000 0.494 45 R N 3.402 123.784 120.500 -0.197 0.000 2.467 45 R HA 0.406 4.746 4.340 -0.000 0.000 0.299 45 R C -0.859 175.030 176.300 -0.684 0.000 1.120 45 R CA -0.696 55.158 56.100 -0.411 0.000 0.940 45 R CB 1.392 31.473 30.300 -0.366 0.000 1.161 45 R HN 0.548 nan 8.270 nan 0.000 0.506 46 R N 3.046 123.231 120.500 -0.525 0.000 2.221 46 R HA 0.416 4.756 4.340 -0.000 0.000 0.327 46 R C -0.102 175.935 176.300 -0.438 0.000 1.033 46 R CA -0.239 55.647 56.100 -0.357 0.000 0.887 46 R CB 0.451 30.687 30.300 -0.107 0.000 1.057 46 R HN 0.258 nan 8.270 nan 0.000 0.455 47 F N -0.146 119.890 119.950 0.143 0.000 2.525 47 F HA 0.590 5.117 4.527 -0.000 0.000 0.346 47 F C 0.602 176.493 175.800 0.150 0.000 1.072 47 F CA -0.700 57.364 58.000 0.107 0.000 1.033 47 F CB 1.373 40.406 39.000 0.054 0.000 1.324 47 F HN 0.194 nan 8.300 nan 0.000 0.491 48 T N 0.527 115.214 114.554 0.220 0.000 3.435 48 T HA 0.493 4.843 4.350 -0.000 0.000 0.344 48 T C -1.601 173.081 174.700 -0.029 0.000 1.211 48 T CA -0.634 61.464 62.100 -0.004 0.000 1.104 48 T CB 1.480 70.111 68.868 -0.394 0.000 1.196 48 T HN 0.370 nan 8.240 nan 0.000 0.471 49 V N 3.941 123.873 119.914 0.031 0.000 2.407 49 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 49 V C 0.181 176.284 176.094 0.016 0.000 1.018 49 V CA -0.930 61.350 62.300 -0.034 0.000 0.842 49 V CB 1.485 33.232 31.823 -0.125 0.000 0.996 49 V HN 0.856 nan 8.190 nan 0.000 0.426 50 I N 5.215 125.778 120.570 -0.013 0.000 2.581 50 I HA 0.131 4.301 4.170 -0.000 0.000 0.285 50 I C 1.644 177.779 176.117 0.030 0.000 1.129 50 I CA 0.199 61.504 61.300 0.007 0.000 1.397 50 I CB 0.242 38.244 38.000 0.002 0.000 1.399 50 I HN 0.637 nan 8.210 nan 0.000 0.537 51 R N 4.428 124.955 120.500 0.046 0.000 2.237 51 R HA 0.044 4.384 4.340 -0.000 0.000 0.219 51 R C 0.725 177.054 176.300 0.048 0.000 1.080 51 R CA 0.398 56.529 56.100 0.052 0.000 0.995 51 R CB 0.039 30.370 30.300 0.051 0.000 0.875 51 R HN 0.857 nan 8.270 nan 0.000 0.462 52 G N 1.564 110.398 108.800 0.056 0.000 2.505 52 G HA2 0.235 4.195 3.960 -0.000 0.000 0.292 52 G HA3 0.235 4.195 3.960 -0.000 0.000 0.292 52 G C -2.815 172.154 174.900 0.114 0.000 1.332 52 G CA -0.860 44.288 45.100 0.081 0.000 1.286 52 G HN -0.171 nan 8.290 nan 0.000 0.606 53 P HA 0.623 nan 4.420 nan 0.000 0.307 53 P C -0.273 177.219 177.300 0.319 0.000 1.306 53 P CA -0.492 62.717 63.100 0.180 0.000 0.742 53 P CB 0.464 32.288 31.700 0.206 0.000 1.349 54 F N -1.854 118.108 119.950 0.020 0.000 2.146 54 F HA -0.229 4.298 4.527 -0.000 0.000 0.375 54 F C 1.325 177.147 175.800 0.038 0.000 1.135 54 F CA 1.385 59.398 58.000 0.023 0.000 1.259 54 F CB -1.949 37.063 39.000 0.020 0.000 1.902 54 F HN 0.686 nan 8.300 nan 0.000 0.753 55 K N 0.902 121.369 120.400 0.112 0.000 1.786 55 K HA -0.315 4.005 4.320 -0.000 0.000 0.615 55 K C -0.126 176.568 176.600 0.157 0.000 1.705 55 K CA 0.704 57.043 56.287 0.088 0.000 1.113 55 K CB -0.410 32.127 32.500 0.062 0.000 1.859 55 K HN 1.026 nan 8.250 nan 0.000 0.668 56 H N 0.272 119.366 119.070 0.041 0.000 2.673 56 H HA -0.096 4.460 4.556 -0.000 0.000 0.318 56 H C -0.008 175.339 175.328 0.031 0.000 0.998 56 H CA 1.555 57.624 56.048 0.035 0.000 1.045 56 H CB -0.713 29.073 29.762 0.040 0.000 1.623 56 H HN 0.576 nan 8.280 nan 0.000 0.359 57 K N 0.997 121.493 120.400 0.159 0.000 3.319 57 K HA 0.014 4.334 4.320 -0.000 0.000 0.296 57 K C -0.550 176.098 176.600 0.080 0.000 0.916 57 K CA 0.613 56.955 56.287 0.092 0.000 1.103 57 K CB 0.352 32.887 32.500 0.059 0.000 1.142 57 K HN 0.156 nan 8.250 nan 0.000 0.416 58 D N 0.930 121.374 120.400 0.073 0.000 2.879 58 D HA 0.104 4.744 4.640 -0.000 0.000 0.351 58 D C -0.459 175.846 176.300 0.008 0.000 1.239 58 D CA -0.186 53.833 54.000 0.031 0.000 0.771 58 D CB 1.324 42.132 40.800 0.012 0.000 1.176 58 D HN 0.184 nan 8.370 nan 0.000 0.496 59 S N 0.006 115.720 115.700 0.024 0.000 3.128 59 S HA 0.264 4.734 4.470 -0.000 0.000 0.171 59 S C 0.901 175.521 174.600 0.033 0.000 0.707 59 S CA -0.080 58.134 58.200 0.023 0.000 0.851 59 S CB 1.056 64.275 63.200 0.033 0.000 0.872 59 S HN 0.244 nan 8.310 nan 0.000 0.724 60 R N 1.562 122.081 120.500 0.032 0.000 3.853 60 R HA -0.256 4.084 4.340 -0.000 0.000 0.440 60 R C -0.380 175.954 176.300 0.055 0.000 0.241 60 R CA 2.103 58.216 56.100 0.021 0.000 1.395 60 R CB -1.327 28.972 30.300 -0.002 0.000 0.984 60 R HN 0.738 nan 8.270 nan 0.000 0.570 61 E N -1.571 118.667 120.200 0.064 0.000 7.893 61 E HA -0.139 4.211 4.350 -0.000 0.000 0.479 61 E C -1.226 175.463 176.600 0.149 0.000 0.816 61 E CA 0.541 57.028 56.400 0.145 0.000 1.709 61 E CB -0.644 29.119 29.700 0.104 0.000 0.964 61 E HN 0.563 nan 8.360 nan 0.000 0.262 62 H N 1.731 120.875 119.070 0.123 0.000 2.530 62 H HA 0.683 5.239 4.556 0.000 0.000 0.342 62 H C -0.133 175.345 175.328 0.250 0.000 1.312 62 H CA -0.229 55.950 56.048 0.219 0.000 1.376 62 H CB 0.645 30.479 29.762 0.120 0.000 1.692 62 H HN 0.278 nan 8.280 nan 0.000 0.622 63 F N -0.869 119.242 119.950 0.268 0.000 2.692 63 F HA 0.250 4.777 4.527 0.000 0.000 0.320 63 F C -0.707 175.322 175.800 0.381 0.000 1.123 63 F CA -0.681 57.483 58.000 0.273 0.000 0.961 63 F CB 2.085 41.230 39.000 0.242 0.000 1.383 63 F HN 0.656 nan 8.300 nan 0.000 0.483 64 E N 0.394 120.971 120.200 0.628 0.000 2.439 64 E HA 0.717 5.067 4.350 -0.000 0.000 0.279 64 E C -2.103 174.758 176.600 0.435 0.000 1.077 64 E CA -1.010 55.635 56.400 0.409 0.000 0.849 64 E CB 2.581 32.355 29.700 0.123 0.000 1.408 64 E HN 0.655 nan 8.360 nan 0.000 0.457 65 L N 0.050 121.401 121.223 0.213 0.000 2.592 65 L HA 0.617 4.957 4.340 -0.000 0.000 0.258 65 L C -1.415 175.382 176.870 -0.121 0.000 0.926 65 L CA -0.719 54.134 54.840 0.022 0.000 0.885 65 L CB 1.678 43.802 42.059 0.109 0.000 1.380 65 L HN 0.789 nan 8.230 nan 0.000 0.415 66 R N 1.851 122.221 120.500 -0.217 0.000 2.543 66 R HA 0.803 5.143 4.340 -0.000 0.000 0.268 66 R C -1.138 174.994 176.300 -0.281 0.000 1.067 66 R CA -0.569 55.382 56.100 -0.247 0.000 1.142 66 R CB 1.092 31.253 30.300 -0.232 0.000 1.110 66 R HN 0.546 nan 8.270 nan 0.000 0.549 67 T N 1.448 115.741 114.554 -0.434 0.000 3.143 67 T HA 0.280 4.630 4.350 -0.000 0.000 0.312 67 T C -1.461 173.039 174.700 -0.333 0.000 0.986 67 T CA -0.798 61.163 62.100 -0.232 0.000 1.024 67 T CB 0.771 69.618 68.868 -0.035 0.000 1.030 67 T HN 0.551 nan 8.240 nan 0.000 0.448 68 H N 3.380 122.529 119.070 0.132 0.000 2.953 68 H HA 0.340 4.896 4.556 -0.000 0.000 0.290 68 H C -0.304 175.067 175.328 0.071 0.000 1.113 68 H CA -0.981 55.120 56.048 0.089 0.000 1.454 68 H CB 0.822 30.645 29.762 0.103 0.000 1.525 68 H HN 0.616 nan 8.280 nan 0.000 0.505 69 N N 2.256 121.046 118.700 0.149 0.000 2.472 69 N HA 0.405 5.145 4.740 -0.000 0.000 0.289 69 N C -0.018 175.538 175.510 0.076 0.000 1.156 69 N CA -0.717 52.387 53.050 0.090 0.000 0.940 69 N CB 2.097 40.620 38.487 0.060 0.000 1.200 69 N HN 0.259 nan 8.380 nan 0.000 0.511 70 R N -0.032 120.500 120.500 0.053 0.000 2.950 70 R HA 0.500 4.840 4.340 -0.000 0.000 0.253 70 R C 0.151 176.468 176.300 0.028 0.000 1.168 70 R CA -0.865 55.260 56.100 0.040 0.000 1.014 70 R CB 0.523 30.844 30.300 0.036 0.000 1.228 70 R HN 0.542 nan 8.270 nan 0.000 0.487 71 L N -0.181 121.055 121.223 0.022 0.000 2.567 71 L HA 0.105 4.445 4.340 -0.000 0.000 0.228 71 L C 1.053 177.931 176.870 0.013 0.000 1.046 71 L CA 0.864 55.714 54.840 0.017 0.000 1.013 71 L CB -0.379 41.690 42.059 0.016 0.000 1.944 71 L HN 0.488 nan 8.230 nan 0.000 0.510 72 V N 0.614 120.536 119.914 0.012 0.000 0.663 72 V HA -0.384 3.736 4.120 -0.000 0.000 0.092 72 V C 0.484 176.583 176.094 0.008 0.000 1.173 72 V CA 2.155 64.461 62.300 0.010 0.000 3.186 72 V CB -1.513 30.315 31.823 0.008 0.000 0.398 72 V HN 0.853 nan 8.190 nan 0.000 0.384 73 D N 0.196 120.600 120.400 0.007 0.000 4.733 73 D HA -0.170 4.470 4.640 -0.000 0.000 0.239 73 D C -0.786 175.517 176.300 0.005 0.000 1.075 73 D CA 1.221 55.224 54.000 0.006 0.000 1.258 73 D CB -0.798 40.006 40.800 0.006 0.000 0.761 73 D HN 0.816 nan 8.370 nan 0.000 0.378 74 I N 5.132 125.705 120.570 0.004 0.000 2.555 74 I HA 0.299 4.469 4.170 -0.000 0.000 0.275 74 I C 0.758 176.877 176.117 0.003 0.000 1.082 74 I CA -1.006 60.297 61.300 0.004 0.000 1.167 74 I CB 0.513 38.515 38.000 0.003 0.000 1.312 74 I HN 0.332 nan 8.210 nan 0.000 0.493 75 I N 5.872 126.443 120.570 0.003 0.000 2.815 75 I HA -0.069 4.101 4.170 -0.000 0.000 0.291 75 I C 0.331 176.450 176.117 0.002 0.000 1.209 75 I CA 0.345 61.646 61.300 0.003 0.000 1.431 75 I CB 0.100 38.101 38.000 0.003 0.000 1.351 75 I HN 0.663 nan 8.210 nan 0.000 0.585 76 N N 4.126 122.827 118.700 0.002 0.000 2.610 76 N HA -0.114 4.626 4.740 -0.000 0.000 0.271 76 N C -2.198 173.313 175.510 0.002 0.000 1.146 76 N CA 0.110 53.161 53.050 0.002 0.000 0.711 76 N CB -1.162 37.326 38.487 0.002 0.000 0.883 76 N HN 0.460 nan 8.380 nan 0.000 0.548 77 P HA 0.189 nan 4.420 nan 0.000 0.323 77 P C -0.441 176.859 177.300 0.001 0.000 1.319 77 P CA -0.055 63.046 63.100 0.001 0.000 0.741 77 P CB 0.805 32.506 31.700 0.001 0.000 1.545 78 N N -0.285 118.415 118.700 0.001 0.000 2.571 78 N HA 0.069 4.809 4.740 -0.000 0.000 0.286 78 N C 0.917 176.427 175.510 0.001 0.000 1.138 78 N CA -0.506 52.544 53.050 0.001 0.000 0.859 78 N CB 1.914 40.402 38.487 0.001 0.000 1.414 78 N HN 0.399 nan 8.380 nan 0.000 0.529 79 R N 2.097 122.597 120.500 0.001 0.000 2.343 79 R HA -0.290 4.050 4.340 -0.000 0.000 0.192 79 R C 0.692 176.992 176.300 0.000 0.000 0.995 79 R CA 2.020 58.120 56.100 0.000 0.000 0.377 79 R CB -0.448 29.852 30.300 0.000 0.000 0.707 79 R HN 0.600 nan 8.270 nan 0.000 0.254 80 K N 0.296 120.697 120.400 0.000 0.000 2.914 80 K HA -0.026 4.294 4.320 -0.000 0.000 0.246 80 K C 0.099 176.699 176.600 0.000 0.000 0.949 80 K CA 1.233 57.520 56.287 0.000 0.000 1.136 80 K CB 0.079 32.579 32.500 0.000 0.000 0.976 80 K HN 0.461 nan 8.250 nan 0.000 0.473 81 T N -1.504 113.050 114.554 0.000 0.000 3.074 81 T HA 0.160 4.510 4.350 -0.000 0.000 0.258 81 T C 1.323 176.023 174.700 0.000 0.000 0.891 81 T CA -0.285 61.815 62.100 0.000 0.000 0.867 81 T CB 0.117 68.985 68.868 0.001 0.000 1.261 81 T HN 0.067 nan 8.240 nan 0.000 0.537 82 I N 1.386 121.956 120.570 0.000 0.000 2.490 82 I HA 0.151 4.321 4.170 -0.000 0.000 0.234 82 I C 2.357 178.474 176.117 0.000 0.000 1.066 82 I CA 0.927 62.227 61.300 0.000 0.000 1.405 82 I CB -0.097 37.903 38.000 0.000 0.000 1.191 82 I HN 0.108 nan 8.210 nan 0.000 0.433 83 E N 0.872 121.072 120.200 0.000 0.000 2.516 83 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 83 E C 1.732 178.332 176.600 -0.000 0.000 1.069 83 E CA 0.195 56.595 56.400 -0.000 0.000 0.876 83 E CB 0.254 29.953 29.700 -0.000 0.000 0.843 83 E HN 0.386 nan 8.360 nan 0.000 0.530 84 Q N 0.275 120.075 119.800 -0.000 0.000 1.224 84 Q HA -0.099 4.241 4.340 -0.000 0.000 0.719 84 Q C 2.004 178.004 176.000 -0.000 0.000 0.890 84 Q CA 0.591 56.394 55.803 -0.000 0.000 0.894 84 Q CB -0.184 28.554 28.738 -0.000 0.000 1.169 84 Q HN 0.298 nan 8.270 nan 0.000 0.295 85 L N 0.342 121.565 121.223 -0.000 0.000 2.263 85 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 85 L C 2.144 179.014 176.870 -0.001 0.000 1.111 85 L CA 0.839 55.679 54.840 -0.001 0.000 0.773 85 L CB -0.321 41.737 42.059 -0.000 0.000 0.906 85 L HN 0.674 nan 8.230 nan 0.000 0.439 86 M N -0.842 118.757 119.600 -0.001 0.000 7.239 86 M HA -0.450 4.030 4.480 -0.000 0.000 0.279 86 M C 1.079 177.379 176.300 -0.001 0.000 0.477 86 M CA 2.833 58.132 55.300 -0.001 0.000 1.300 86 M CB -1.236 31.363 32.600 -0.001 0.000 0.504 86 M HN 0.254 nan 8.290 nan 0.000 0.390 87 T N -0.365 114.187 114.554 -0.002 0.000 3.403 87 T HA 0.453 4.803 4.350 -0.000 0.000 0.308 87 T C -0.157 174.541 174.700 -0.003 0.000 0.952 87 T CA -0.314 61.784 62.100 -0.002 0.000 0.970 87 T CB -0.086 68.780 68.868 -0.003 0.000 1.189 87 T HN 0.416 nan 8.240 nan 0.000 0.528 88 L N 4.042 125.264 121.223 -0.003 0.000 2.640 88 L HA 0.139 4.479 4.340 -0.000 0.000 0.280 88 L C 0.090 176.958 176.870 -0.004 0.000 1.229 88 L CA 0.707 55.545 54.840 -0.003 0.000 0.919 88 L CB 0.047 42.105 42.059 -0.002 0.000 1.168 88 L HN 0.435 nan 8.230 nan 0.000 0.496 89 D N 3.085 123.482 120.400 -0.005 0.000 3.709 89 D HA -0.014 4.626 4.640 -0.000 0.000 0.246 89 D C 0.249 176.545 176.300 -0.007 0.000 1.445 89 D CA -0.415 53.581 54.000 -0.006 0.000 0.861 89 D CB -0.521 40.274 40.800 -0.008 0.000 1.433 89 D HN 0.449 nan 8.370 nan 0.000 0.723 90 L N 0.822 122.041 121.223 -0.006 0.000 1.970 90 L HA 0.066 4.406 4.340 -0.000 0.000 0.212 90 L C -1.054 175.812 176.870 -0.006 0.000 1.071 90 L CA 1.474 56.311 54.840 -0.005 0.000 0.751 90 L CB -1.201 40.856 42.059 -0.004 0.000 0.889 90 L HN 0.231 nan 8.230 nan 0.000 0.432 91 P HA 0.021 nan 4.420 nan 0.000 0.278 91 P C -0.999 176.294 177.300 -0.011 0.000 1.268 91 P CA 0.218 63.314 63.100 -0.007 0.000 0.813 91 P CB 0.169 31.866 31.700 -0.005 0.000 1.180 92 T N -1.420 113.126 114.554 -0.013 0.000 2.879 92 T HA 0.586 4.936 4.350 -0.000 0.000 0.290 92 T C 0.420 175.100 174.700 -0.033 0.000 0.993 92 T CA 0.196 62.281 62.100 -0.023 0.000 0.975 92 T CB 1.499 70.356 68.868 -0.019 0.000 0.981 92 T HN 0.743 nan 8.240 nan 0.000 0.439 93 G N 1.812 110.576 108.800 -0.059 0.000 4.248 93 G HA2 0.219 4.179 3.960 -0.000 0.000 0.218 93 G HA3 0.219 4.179 3.960 -0.000 0.000 0.218 93 G C -0.396 174.436 174.900 -0.114 0.000 0.790 93 G CA -0.226 44.821 45.100 -0.088 0.000 0.844 93 G HN 0.729 nan 8.290 nan 0.000 0.588 94 V N 0.370 120.237 119.914 -0.079 0.000 3.102 94 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 94 V C -0.633 175.424 176.094 -0.062 0.000 1.135 94 V CA -0.809 61.450 62.300 -0.068 0.000 1.022 94 V CB 2.194 33.997 31.823 -0.033 0.000 1.056 94 V HN 0.042 nan 8.190 nan 0.000 0.436 95 E N 2.039 122.207 120.200 -0.053 0.000 4.052 95 E HA 0.369 4.719 4.350 -0.000 0.000 0.219 95 E C -0.294 176.292 176.600 -0.024 0.000 1.166 95 E CA -0.336 56.040 56.400 -0.040 0.000 1.338 95 E CB 0.484 30.156 29.700 -0.046 0.000 1.212 95 E HN 0.659 nan 8.360 nan 0.000 0.432 96 I N 1.119 121.678 120.570 -0.018 0.000 3.094 96 I HA -0.106 4.064 4.170 -0.000 0.000 0.291 96 I C 0.683 176.796 176.117 -0.008 0.000 1.250 96 I CA 0.829 62.123 61.300 -0.010 0.000 1.401 96 I CB 0.364 38.359 38.000 -0.007 0.000 1.343 96 I HN 0.006 nan 8.210 nan 0.000 0.599 97 E N 5.442 125.640 120.200 -0.004 0.000 2.265 97 E HA 0.344 4.694 4.350 -0.000 0.000 0.262 97 E C -0.634 175.966 176.600 -0.001 0.000 0.889 97 E CA -0.439 55.959 56.400 -0.002 0.000 0.789 97 E CB 1.828 31.527 29.700 -0.001 0.000 1.221 97 E HN 0.456 nan 8.360 nan 0.000 0.414 98 I N 3.182 123.751 120.570 -0.001 0.000 2.397 98 I HA 0.006 4.176 4.170 -0.000 0.000 0.291 98 I C 0.911 177.028 176.117 0.001 0.000 1.125 98 I CA 0.096 61.396 61.300 0.000 0.000 1.961 98 I CB -0.637 37.363 38.000 -0.000 0.000 1.508 98 I HN 0.075 nan 8.210 nan 0.000 0.886 99 K N 1.573 121.974 120.400 0.002 0.000 2.244 99 K HA 0.259 4.579 4.320 -0.000 0.000 0.242 99 K C 0.586 177.187 176.600 0.002 0.000 1.082 99 K CA -0.017 56.272 56.287 0.002 0.000 0.841 99 K CB 0.318 32.820 32.500 0.003 0.000 1.129 99 K HN 0.314 nan 8.250 nan 0.000 0.516 100 T N 0.000 114.555 114.554 0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.101 62.100 0.002 0.000 1.349 100 T CB 0.000 68.869 68.868 0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658