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 1gtf_1_D DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.728 174.600 0.213 0.000 0.000 7 S CA 0.000 58.289 58.200 0.149 0.000 0.000 7 S CB 0.000 63.296 63.200 0.160 0.000 0.000 8 D N 1.385 121.918 120.400 0.222 0.000 2.368 8 D HA 0.516 5.156 4.640 -0.001 0.000 0.240 8 D C -0.111 176.344 176.300 0.259 0.000 1.169 8 D CA 0.715 54.831 54.000 0.194 0.000 0.906 8 D CB 0.441 41.341 40.800 0.166 0.000 1.187 8 D HN 0.433 nan 8.370 nan 0.000 0.435 9 F N -1.302 118.667 119.950 0.032 0.000 2.643 9 F HA 0.583 5.110 4.527 -0.000 0.000 0.314 9 F C -0.992 174.754 175.800 -0.091 0.000 1.096 9 F CA -1.200 56.755 58.000 -0.076 0.000 0.953 9 F CB 0.819 39.785 39.000 -0.057 0.000 1.345 9 F HN 0.085 nan 8.300 nan 0.000 0.468 10 V N -0.166 119.762 119.914 0.023 0.000 2.769 10 V HA 0.869 4.989 4.120 -0.001 0.000 0.312 10 V C -1.187 174.985 176.094 0.131 0.000 1.061 10 V CA -1.053 61.224 62.300 -0.039 0.000 0.931 10 V CB 1.232 32.990 31.823 -0.108 0.000 1.010 10 V HN 0.859 nan 8.190 nan 0.000 0.433 11 V N 4.946 124.921 119.914 0.101 0.000 2.435 11 V HA 0.589 4.709 4.120 -0.001 0.000 0.290 11 V C -0.307 175.828 176.094 0.068 0.000 1.030 11 V CA -0.239 62.136 62.300 0.126 0.000 0.881 11 V CB 1.337 33.258 31.823 0.164 0.000 0.983 11 V HN 0.814 nan 8.190 nan 0.000 0.445 12 I N 4.858 125.464 120.570 0.060 0.000 2.447 12 I HA 0.460 4.630 4.170 -0.001 0.000 0.287 12 I C -0.252 175.904 176.117 0.065 0.000 1.023 12 I CA -0.288 61.042 61.300 0.049 0.000 1.083 12 I CB 1.750 39.759 38.000 0.014 0.000 1.245 12 I HN 0.481 nan 8.210 nan 0.000 0.434 13 K N 5.650 126.111 120.400 0.101 0.000 2.307 13 K HA 0.772 5.091 4.320 -0.001 0.000 0.263 13 K C -0.526 176.116 176.600 0.070 0.000 0.973 13 K CA -0.596 55.740 56.287 0.082 0.000 0.846 13 K CB 1.476 34.032 32.500 0.093 0.000 1.100 13 K HN 0.715 nan 8.250 nan 0.000 0.438 14 A N 5.200 128.042 122.820 0.037 0.000 2.492 14 A HA 0.194 4.513 4.320 -0.001 0.000 0.254 14 A C 0.570 178.168 177.584 0.024 0.000 1.091 14 A CA -0.179 51.873 52.037 0.026 0.000 0.768 14 A CB -0.021 18.985 19.000 0.010 0.000 1.028 14 A HN 0.931 nan 8.150 nan 0.000 0.498 15 L N 1.526 122.767 121.223 0.029 0.000 2.640 15 L HA 0.224 4.564 4.340 -0.001 0.000 0.230 15 L C 0.803 177.680 176.870 0.012 0.000 1.123 15 L CA 0.278 55.131 54.840 0.022 0.000 0.900 15 L CB -0.352 41.731 42.059 0.040 0.000 1.146 15 L HN 0.966 nan 8.230 nan 0.000 0.484 16 E N -2.101 118.104 120.200 0.009 0.000 2.445 16 E HA 0.263 4.612 4.350 -0.001 0.000 0.279 16 E C -1.495 175.105 176.600 0.000 0.000 1.018 16 E CA -0.963 55.439 56.400 0.004 0.000 0.816 16 E CB 1.168 30.871 29.700 0.004 0.000 1.356 16 E HN -0.233 nan 8.360 nan 0.000 0.462 17 D N -0.034 120.365 120.400 -0.002 0.000 2.382 17 D HA 0.325 4.965 4.640 -0.001 0.000 0.240 17 D C 0.917 177.213 176.300 -0.007 0.000 1.146 17 D CA 1.781 55.778 54.000 -0.004 0.000 0.897 17 D CB 1.019 41.817 40.800 -0.004 0.000 1.197 17 D HN 0.847 nan 8.370 nan 0.000 0.432 18 G N 0.499 109.292 108.800 -0.011 0.000 2.147 18 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.244 18 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.244 18 G C 0.327 175.214 174.900 -0.022 0.000 1.005 18 G CA 0.089 45.179 45.100 -0.016 0.000 0.713 18 G HN 0.469 nan 8.290 nan 0.000 0.515 19 V N 1.045 120.947 119.914 -0.020 0.000 2.673 19 V HA 0.182 4.302 4.120 -0.001 0.000 0.303 19 V C 0.587 176.654 176.094 -0.045 0.000 1.046 19 V CA -0.057 62.227 62.300 -0.027 0.000 1.126 19 V CB 1.024 32.838 31.823 -0.015 0.000 0.934 19 V HN 0.444 nan 8.190 nan 0.000 0.487 20 N N 3.237 121.899 118.700 -0.064 0.000 2.392 20 N HA 0.421 5.160 4.740 -0.001 0.000 0.283 20 N C -1.005 174.434 175.510 -0.118 0.000 1.003 20 N CA -0.371 52.619 53.050 -0.100 0.000 0.892 20 N CB 2.220 40.634 38.487 -0.123 0.000 1.193 20 N HN 0.367 nan 8.380 nan 0.000 0.487 21 V N 4.158 123.999 119.914 -0.122 0.000 2.328 21 V HA 0.455 4.575 4.120 -0.001 0.000 0.278 21 V C 0.294 176.279 176.094 -0.182 0.000 1.021 21 V CA -0.555 61.670 62.300 -0.124 0.000 0.838 21 V CB 0.696 32.476 31.823 -0.072 0.000 0.999 21 V HN 0.487 nan 8.190 nan 0.000 0.447 22 I N 3.971 124.387 120.570 -0.257 0.000 2.378 22 I HA 0.597 4.767 4.170 -0.001 0.000 0.291 22 I C 0.832 176.758 176.117 -0.319 0.000 0.992 22 I CA -0.348 60.714 61.300 -0.397 0.000 1.154 22 I CB 1.858 39.414 38.000 -0.740 0.000 1.315 22 I HN 0.666 nan 8.210 nan 0.000 0.448 23 G N 6.610 115.212 108.800 -0.331 0.000 2.322 23 G HA2 0.608 4.568 3.960 -0.001 0.000 0.309 23 G HA3 0.608 4.568 3.960 -0.001 0.000 0.309 23 G C -0.883 173.853 174.900 -0.274 0.000 1.121 23 G CA -0.364 44.560 45.100 -0.293 0.000 0.886 23 G HN 0.269 nan 8.290 nan 0.000 0.447 24 L N 1.929 123.181 121.223 0.048 0.000 2.307 24 L HA 0.403 4.743 4.340 -0.001 0.000 0.282 24 L C 1.251 178.323 176.870 0.336 0.000 1.051 24 L CA -0.484 54.494 54.840 0.231 0.000 0.804 24 L CB 1.691 43.896 42.059 0.243 0.000 1.197 24 L HN 0.664 nan 8.230 nan 0.000 0.431 25 T N 0.388 115.163 114.554 0.368 0.000 2.916 25 T HA 0.224 4.574 4.350 -0.001 0.000 0.303 25 T C 0.334 175.150 174.700 0.194 0.000 1.025 25 T CA -0.642 61.652 62.100 0.322 0.000 1.142 25 T CB 0.365 69.376 68.868 0.238 0.000 0.947 25 T HN 0.562 nan 8.240 nan 0.000 0.544 26 R N 1.722 122.313 120.500 0.151 0.000 2.543 26 R HA 0.513 4.852 4.340 -0.001 0.000 0.277 26 R C 0.791 177.120 176.300 0.049 0.000 1.074 26 R CA 0.938 57.087 56.100 0.080 0.000 1.076 26 R CB -0.318 30.003 30.300 0.036 0.000 0.993 26 R HN 1.184 nan 8.270 nan 0.000 0.459 27 G N 1.270 110.091 108.800 0.035 0.000 2.318 27 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.367 27 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.367 27 G C 0.031 174.945 174.900 0.024 0.000 1.260 27 G CA -0.162 44.950 45.100 0.021 0.000 1.055 27 G HN 0.698 nan 8.290 nan 0.000 0.484 28 A N -0.445 122.387 122.820 0.019 0.000 2.014 28 A HA 0.286 4.606 4.320 -0.001 0.000 0.218 28 A C 1.138 178.735 177.584 0.021 0.000 1.163 28 A CA 2.264 54.311 52.037 0.016 0.000 0.652 28 A CB -0.569 18.438 19.000 0.011 0.000 0.808 28 A HN 1.202 nan 8.150 nan 0.000 0.449 29 D N -0.936 119.481 120.400 0.029 0.000 2.217 29 D HA 0.329 4.969 4.640 -0.001 0.000 0.248 29 D C -1.257 175.072 176.300 0.048 0.000 1.008 29 D CA -0.131 53.887 54.000 0.031 0.000 0.914 29 D CB 1.407 42.222 40.800 0.025 0.000 1.182 29 D HN -0.085 nan 8.370 nan 0.000 0.451 30 T N 2.191 116.769 114.554 0.040 0.000 2.833 30 T HA 0.496 4.845 4.350 -0.001 0.000 0.297 30 T C -0.173 174.546 174.700 0.031 0.000 1.015 30 T CA -0.823 61.312 62.100 0.059 0.000 0.963 30 T CB 0.930 69.830 68.868 0.053 0.000 0.955 30 T HN 0.556 nan 8.240 nan 0.000 0.449 31 R N 1.093 121.638 120.500 0.076 0.000 2.752 31 R HA 0.677 5.017 4.340 -0.001 0.000 0.271 31 R C -1.626 174.790 176.300 0.194 0.000 1.026 31 R CA -1.015 55.090 56.100 0.009 0.000 0.901 31 R CB 0.772 31.068 30.300 -0.006 0.000 1.243 31 R HN 0.174 nan 8.270 nan 0.000 0.463 32 F N 2.195 122.165 119.950 0.034 0.000 2.438 32 F HA 0.249 4.776 4.527 -0.001 0.000 0.356 32 F C 1.248 177.067 175.800 0.031 0.000 1.099 32 F CA -0.780 57.212 58.000 -0.013 0.000 1.185 32 F CB 0.808 39.783 39.000 -0.041 0.000 1.115 32 F HN 0.803 nan 8.300 nan 0.000 0.526 33 H N -0.586 118.637 119.070 0.255 0.000 2.654 33 H HA 0.245 4.800 4.556 -0.001 0.000 0.264 33 H C -0.308 175.145 175.328 0.208 0.000 0.954 33 H CA 0.306 56.465 56.048 0.186 0.000 1.199 33 H CB 0.184 30.039 29.762 0.154 0.000 1.446 33 H HN 0.566 nan 8.280 nan 0.000 0.516 34 H N -0.362 118.581 119.070 -0.212 0.000 3.086 34 H HA 0.493 5.049 4.556 -0.001 0.000 0.353 34 H C -1.668 173.563 175.328 -0.163 0.000 1.134 34 H CA -0.710 55.287 56.048 -0.085 0.000 1.248 34 H CB 2.016 31.794 29.762 0.027 0.000 1.878 34 H HN 0.174 nan 8.280 nan 0.000 0.527 35 S N 3.409 118.645 115.700 -0.773 0.000 2.552 35 S HA 0.351 4.821 4.470 -0.001 0.000 0.314 35 S C -1.042 173.148 174.600 -0.684 0.000 1.099 35 S CA -0.698 57.165 58.200 -0.562 0.000 1.070 35 S CB 0.910 63.917 63.200 -0.321 0.000 0.998 35 S HN 0.634 nan 8.310 nan 0.000 0.474 36 E N 3.452 123.438 120.200 -0.356 0.000 2.146 36 E HA 0.340 4.690 4.350 -0.001 0.000 0.282 36 E C -0.671 175.875 176.600 -0.091 0.000 0.989 36 E CA -0.374 55.956 56.400 -0.117 0.000 0.799 36 E CB 0.845 30.596 29.700 0.084 0.000 1.088 36 E HN 0.559 nan 8.360 nan 0.000 0.397 37 K N 4.605 124.965 120.400 -0.067 0.000 2.201 37 K HA 0.380 4.699 4.320 -0.001 0.000 0.278 37 K C -0.912 175.675 176.600 -0.023 0.000 1.027 37 K CA -0.456 55.801 56.287 -0.049 0.000 0.909 37 K CB 0.506 32.979 32.500 -0.045 0.000 1.062 37 K HN 0.540 nan 8.250 nan 0.000 0.465 38 L N 3.778 124.988 121.223 -0.022 0.000 2.333 38 L HA 0.361 4.701 4.340 -0.001 0.000 0.280 38 L C -0.423 176.442 176.870 -0.009 0.000 1.004 38 L CA -1.074 53.760 54.840 -0.010 0.000 0.820 38 L CB 1.774 43.828 42.059 -0.008 0.000 1.247 38 L HN 0.677 nan 8.230 nan 0.000 0.416 39 D N 1.867 122.263 120.400 -0.005 0.000 2.388 39 D HA 0.156 4.795 4.640 -0.001 0.000 0.254 39 D C -0.068 176.230 176.300 -0.003 0.000 1.111 39 D CA -0.488 53.509 54.000 -0.005 0.000 0.993 39 D CB 1.309 42.107 40.800 -0.004 0.000 1.118 39 D HN 0.270 nan 8.370 nan 0.000 0.502 40 K N -0.053 120.345 120.400 -0.003 0.000 2.472 40 K HA 0.174 4.494 4.320 -0.001 0.000 0.280 40 K C 0.884 177.482 176.600 -0.004 0.000 1.028 40 K CA 0.916 57.201 56.287 -0.002 0.000 1.045 40 K CB -0.040 32.458 32.500 -0.003 0.000 0.902 40 K HN 0.603 nan 8.250 nan 0.000 0.478 41 G N 2.893 111.691 108.800 -0.004 0.000 2.217 41 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.246 41 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.246 41 G C -0.207 174.691 174.900 -0.004 0.000 0.990 41 G CA 0.141 45.236 45.100 -0.008 0.000 0.627 41 G HN 0.678 nan 8.290 nan 0.000 0.522 42 E N -0.040 120.160 120.200 0.000 0.000 2.366 42 E HA 0.490 4.840 4.350 -0.001 0.000 0.266 42 E C -0.199 176.406 176.600 0.009 0.000 1.051 42 E CA -0.243 56.158 56.400 0.002 0.000 0.884 42 E CB 1.918 31.619 29.700 0.001 0.000 1.006 42 E HN 0.132 nan 8.360 nan 0.000 0.417 43 V N 3.630 123.549 119.914 0.009 0.000 2.495 43 V HA 0.299 4.419 4.120 -0.001 0.000 0.298 43 V C -0.783 175.318 176.094 0.013 0.000 1.031 43 V CA -0.809 61.502 62.300 0.019 0.000 0.871 43 V CB 1.558 33.394 31.823 0.021 0.000 0.988 43 V HN 0.415 nan 8.190 nan 0.000 0.432 44 L N 6.420 127.653 121.223 0.017 0.000 2.341 44 L HA 0.718 5.058 4.340 -0.001 0.000 0.278 44 L C -0.843 176.039 176.870 0.020 0.000 1.005 44 L CA -0.001 54.844 54.840 0.009 0.000 0.818 44 L CB 1.566 43.629 42.059 0.006 0.000 1.259 44 L HN 0.568 nan 8.230 nan 0.000 0.418 45 I N 5.296 125.868 120.570 0.003 0.000 2.382 45 I HA 0.728 4.897 4.170 -0.001 0.000 0.285 45 I C -0.295 175.817 176.117 -0.009 0.000 1.007 45 I CA -0.177 61.133 61.300 0.018 0.000 1.142 45 I CB 1.657 39.622 38.000 -0.059 0.000 1.289 45 I HN 0.724 nan 8.210 nan 0.000 0.453 46 A N 5.964 128.799 122.820 0.025 0.000 2.356 46 A HA 0.711 5.030 4.320 -0.001 0.000 0.310 46 A C -0.665 176.894 177.584 -0.041 0.000 1.075 46 A CA -0.621 51.398 52.037 -0.029 0.000 0.746 46 A CB 1.144 20.104 19.000 -0.066 0.000 1.221 46 A HN 0.656 nan 8.150 nan 0.000 0.443 47 Q N 0.590 120.370 119.800 -0.035 0.000 2.260 47 Q HA 0.478 4.818 4.340 -0.001 0.000 0.238 47 Q C -1.141 174.761 176.000 -0.165 0.000 0.948 47 Q CA -0.296 55.493 55.803 -0.023 0.000 0.895 47 Q CB 1.049 29.825 28.738 0.063 0.000 1.218 47 Q HN 0.654 nan 8.270 nan 0.000 0.470 48 F N 0.842 120.847 119.950 0.093 0.000 2.418 48 F HA 0.223 4.750 4.527 -0.001 0.000 0.341 48 F C 1.027 176.869 175.800 0.069 0.000 1.120 48 F CA 0.157 58.202 58.000 0.074 0.000 1.232 48 F CB 0.920 39.951 39.000 0.051 0.000 1.175 48 F HN 0.504 nan 8.300 nan 0.000 0.569 49 T N -2.096 112.611 114.554 0.255 0.000 2.681 49 T HA 0.246 4.596 4.350 -0.001 0.000 0.296 49 T C 0.702 175.458 174.700 0.093 0.000 1.157 49 T CA -0.721 61.469 62.100 0.150 0.000 1.025 49 T CB 1.296 70.246 68.868 0.138 0.000 1.441 49 T HN 0.642 nan 8.240 nan 0.000 0.504 50 E N -0.252 119.956 120.200 0.013 0.000 2.171 50 E HA -0.269 4.081 4.350 -0.001 0.000 0.197 50 E C 1.224 177.639 176.600 -0.308 0.000 0.997 50 E CA 1.873 58.176 56.400 -0.162 0.000 0.810 50 E CB -0.196 29.359 29.700 -0.242 0.000 0.738 50 E HN 0.760 nan 8.360 nan 0.000 0.467 51 H N -1.744 117.334 119.070 0.013 0.000 2.654 51 H HA 0.222 4.778 4.556 -0.001 0.000 0.264 51 H C -0.349 175.010 175.328 0.051 0.000 0.954 51 H CA 0.747 56.767 56.048 -0.047 0.000 1.199 51 H CB 1.101 30.744 29.762 -0.198 0.000 1.446 51 H HN -0.107 nan 8.280 nan 0.000 0.516 52 T N 0.064 114.766 114.554 0.246 0.000 2.892 52 T HA 0.188 4.538 4.350 -0.001 0.000 0.311 52 T C 0.473 175.391 174.700 0.364 0.000 1.033 52 T CA -0.456 61.858 62.100 0.356 0.000 0.991 52 T CB 1.256 70.340 68.868 0.361 0.000 0.981 52 T HN 0.283 nan 8.240 nan 0.000 0.457 53 S N 1.002 116.892 115.700 0.315 0.000 2.559 53 S HA 0.658 5.127 4.470 -0.001 0.000 0.226 53 S C 0.540 175.299 174.600 0.265 0.000 1.000 53 S CA -0.354 57.998 58.200 0.254 0.000 0.948 53 S CB 0.474 63.729 63.200 0.091 0.000 0.870 53 S HN 0.848 nan 8.310 nan 0.000 0.497 54 A N 0.829 123.873 122.820 0.374 0.000 2.594 54 A HA 0.799 5.118 4.320 -0.001 0.000 0.295 54 A C -1.483 176.268 177.584 0.277 0.000 1.071 54 A CA -0.763 51.495 52.037 0.368 0.000 0.685 54 A CB 1.062 20.178 19.000 0.193 0.000 1.285 54 A HN 0.372 nan 8.150 nan 0.000 0.405 55 I N 1.058 121.757 120.570 0.215 0.000 2.534 55 I HA 0.413 4.583 4.170 -0.001 0.000 0.288 55 I C -0.389 175.731 176.117 0.004 0.000 1.077 55 I CA -0.470 60.852 61.300 0.036 0.000 1.051 55 I CB 2.329 40.289 38.000 -0.067 0.000 1.234 55 I HN 0.714 nan 8.210 nan 0.000 0.425 56 K N 5.488 125.836 120.400 -0.087 0.000 2.221 56 K HA 0.727 5.047 4.320 -0.001 0.000 0.258 56 K C -1.513 175.014 176.600 -0.122 0.000 0.944 56 K CA -0.518 55.711 56.287 -0.097 0.000 0.823 56 K CB 1.899 34.305 32.500 -0.157 0.000 1.113 56 K HN 0.383 nan 8.250 nan 0.000 0.431 57 V N 4.945 124.814 119.914 -0.075 0.000 2.448 57 V HA 0.485 4.604 4.120 -0.001 0.000 0.295 57 V C -0.401 175.659 176.094 -0.058 0.000 1.025 57 V CA -0.815 61.442 62.300 -0.071 0.000 0.859 57 V CB 1.421 33.218 31.823 -0.044 0.000 0.988 57 V HN 0.761 nan 8.190 nan 0.000 0.431 58 R N 3.089 123.550 120.500 -0.066 0.000 2.480 58 R HA 0.757 5.097 4.340 -0.001 0.000 0.306 58 R C 0.202 176.483 176.300 -0.033 0.000 0.958 58 R CA -0.157 55.916 56.100 -0.045 0.000 0.861 58 R CB 2.034 32.300 30.300 -0.056 0.000 1.171 58 R HN 1.108 nan 8.270 nan 0.000 0.445 59 G N 1.978 110.768 108.800 -0.017 0.000 2.479 59 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.686 59 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.686 59 G C -1.269 173.630 174.900 -0.001 0.000 1.295 59 G CA -0.995 44.099 45.100 -0.009 0.000 0.922 59 G HN 0.492 nan 8.290 nan 0.000 0.582 60 K N 0.284 120.689 120.400 0.007 0.000 2.349 60 K HA 0.607 4.927 4.320 -0.001 0.000 0.289 60 K C 0.273 176.891 176.600 0.030 0.000 1.064 60 K CA 0.454 56.753 56.287 0.019 0.000 0.947 60 K CB 0.208 32.720 32.500 0.021 0.000 1.007 60 K HN 1.535 nan 8.250 nan 0.000 0.478 61 A N 4.291 127.136 122.820 0.042 0.000 2.594 61 A HA 0.321 4.641 4.320 -0.001 0.000 0.295 61 A C -2.170 175.481 177.584 0.111 0.000 1.071 61 A CA -0.731 51.346 52.037 0.067 0.000 0.685 61 A CB 0.819 19.840 19.000 0.034 0.000 1.285 61 A HN 0.726 nan 8.150 nan 0.000 0.405 62 Y N 1.293 121.592 120.300 -0.002 0.000 2.328 62 Y HA 0.716 5.266 4.550 -0.001 0.000 0.337 62 Y C -0.655 175.246 175.900 0.002 0.000 1.008 62 Y CA -0.375 57.726 58.100 0.001 0.000 1.129 62 Y CB 0.902 39.364 38.460 0.003 0.000 1.185 62 Y HN 0.534 nan 8.280 nan 0.000 0.476 63 I N 5.969 126.403 120.570 -0.226 0.000 2.498 63 I HA 0.341 4.511 4.170 -0.001 0.000 0.290 63 I C -1.040 174.955 176.117 -0.203 0.000 1.032 63 I CA -0.707 60.516 61.300 -0.129 0.000 1.073 63 I CB 2.060 40.003 38.000 -0.094 0.000 1.251 63 I HN 0.522 nan 8.210 nan 0.000 0.426 64 Q N 4.234 123.982 119.800 -0.087 0.000 2.337 64 Q HA 0.642 4.981 4.340 -0.001 0.000 0.266 64 Q C -0.492 175.441 176.000 -0.111 0.000 1.023 64 Q CA -0.758 54.993 55.803 -0.087 0.000 0.829 64 Q CB 2.724 31.463 28.738 0.002 0.000 1.306 64 Q HN 0.767 nan 8.270 nan 0.000 0.449 65 T N -2.295 112.171 114.554 -0.146 0.000 2.831 65 T HA 0.374 4.724 4.350 -0.001 0.000 0.287 65 T C 0.600 175.146 174.700 -0.258 0.000 1.070 65 T CA -0.871 61.087 62.100 -0.236 0.000 1.010 65 T CB 1.448 70.189 68.868 -0.212 0.000 1.264 65 T HN 0.652 nan 8.240 nan 0.000 0.532 66 R N -0.565 119.711 120.500 -0.374 0.000 2.170 66 R HA -0.134 4.205 4.340 -0.001 0.000 0.242 66 R C 1.420 177.629 176.300 -0.152 0.000 1.145 66 R CA 1.597 57.520 56.100 -0.295 0.000 0.984 66 R CB -0.418 29.671 30.300 -0.353 0.000 0.869 66 R HN 0.659 nan 8.270 nan 0.000 0.455 67 H N -1.260 117.770 119.070 -0.066 0.000 2.539 67 H HA 0.295 4.850 4.556 -0.001 0.000 0.267 67 H C 1.048 176.346 175.328 -0.050 0.000 0.982 67 H CA 0.798 56.816 56.048 -0.049 0.000 1.146 67 H CB 0.485 30.223 29.762 -0.041 0.000 1.382 67 H HN 0.470 nan 8.280 nan 0.000 0.577 68 G N -0.378 108.434 108.800 0.021 0.000 2.318 68 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.367 68 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.367 68 G C -1.235 173.627 174.900 -0.063 0.000 1.260 68 G CA -0.381 44.712 45.100 -0.011 0.000 1.055 68 G HN 0.124 nan 8.290 nan 0.000 0.484 69 V N 0.459 120.316 119.914 -0.094 0.000 2.617 69 V HA 0.806 4.925 4.120 -0.001 0.000 0.298 69 V C 0.321 176.300 176.094 -0.192 0.000 1.048 69 V CA 0.036 62.206 62.300 -0.215 0.000 0.964 69 V CB 1.420 33.075 31.823 -0.280 0.000 1.004 69 V HN 1.051 nan 8.190 nan 0.000 0.466 70 I N 2.432 122.852 120.570 -0.250 0.000 2.913 70 I HA 0.529 4.699 4.170 -0.001 0.000 0.302 70 I C -0.946 175.051 176.117 -0.200 0.000 1.246 70 I CA -0.076 61.127 61.300 -0.162 0.000 1.010 70 I CB 2.522 40.470 38.000 -0.086 0.000 1.259 70 I HN 0.689 nan 8.210 nan 0.000 0.434 71 E N 3.556 123.686 120.200 -0.117 0.000 2.234 71 E HA 0.502 4.852 4.350 -0.001 0.000 0.266 71 E C -1.201 175.382 176.600 -0.028 0.000 0.877 71 E CA -0.781 55.576 56.400 -0.072 0.000 0.758 71 E CB 1.862 31.549 29.700 -0.021 0.000 1.170 71 E HN 0.621 nan 8.360 nan 0.000 0.415 72 S N 2.256 117.948 115.700 -0.014 0.000 2.610 72 S HA 0.455 4.925 4.470 -0.001 0.000 0.273 72 S C -0.106 174.498 174.600 0.006 0.000 1.274 72 S CA -0.843 57.354 58.200 -0.005 0.000 1.023 72 S CB 1.570 64.764 63.200 -0.009 0.000 0.962 72 S HN 0.434 nan 8.310 nan 0.000 0.523 73 E N 0.170 120.373 120.200 0.005 0.000 2.238 73 E HA 0.566 4.915 4.350 -0.001 0.000 0.267 73 E C 0.328 176.932 176.600 0.006 0.000 0.887 73 E CA -0.764 55.642 56.400 0.009 0.000 0.769 73 E CB 1.668 31.373 29.700 0.009 0.000 1.187 73 E HN 0.867 nan 8.360 nan 0.000 0.416 74 G N 2.193 110.997 108.800 0.008 0.000 2.474 74 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.233 74 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.233 74 G C -0.278 174.625 174.900 0.005 0.000 1.278 74 G CA -0.137 44.967 45.100 0.005 0.000 0.861 74 G HN 0.340 nan 8.290 nan 0.000 0.567 75 K N 0.000 120.402 120.400 0.004 0.000 2.780 75 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 75 K CA 0.000 56.290 56.287 0.005 0.000 0.838 75 K CB 0.000 32.503 32.500 0.005 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543