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 3fhw_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTLELSARVL ECGAXRHTPA GLPALELLLV HESEVVEAGX XRRVELTISA DATA SEQUENCE VALGDLALLL ADTPLGTEXQ VQGFLAPARK DSVKVKLHLQ QARRIAGSXG DATA SEQUENCE R 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.567 175.510 0.095 0.000 1.280 2 N CA 0.000 53.080 53.050 0.050 0.000 0.885 2 N CB 0.000 38.515 38.487 0.046 0.000 1.341 3 T N 2.758 117.355 114.554 0.071 0.000 3.011 3 T HA 0.535 4.883 4.350 -0.003 0.000 0.303 3 T C -1.755 172.971 174.700 0.043 0.000 0.997 3 T CA -0.471 61.672 62.100 0.073 0.000 1.007 3 T CB 0.550 69.450 68.868 0.054 0.000 1.017 3 T HN 0.295 nan 8.240 nan 0.000 0.443 4 L N 4.722 125.968 121.223 0.037 0.000 2.313 4 L HA 0.675 5.013 4.340 -0.003 0.000 0.283 4 L C -0.396 176.471 176.870 -0.006 0.000 1.013 4 L CA -0.076 54.766 54.840 0.003 0.000 0.816 4 L CB 1.383 43.436 42.059 -0.009 0.000 1.236 4 L HN 0.681 nan 8.230 nan 0.000 0.419 5 E N 4.927 125.117 120.200 -0.017 0.000 2.151 5 E HA 0.550 4.898 4.350 -0.003 0.000 0.275 5 E C -1.510 175.063 176.600 -0.045 0.000 0.936 5 E CA -0.686 55.703 56.400 -0.018 0.000 0.777 5 E CB 2.193 31.890 29.700 -0.005 0.000 1.108 5 E HN 0.441 nan 8.360 nan 0.000 0.401 6 L N 2.295 123.495 121.223 -0.038 0.000 2.436 6 L HA 0.293 4.631 4.340 -0.003 0.000 0.268 6 L C -0.801 176.085 176.870 0.027 0.000 0.974 6 L CA -0.455 54.350 54.840 -0.059 0.000 0.826 6 L CB 2.173 44.179 42.059 -0.088 0.000 1.291 6 L HN 0.520 nan 8.230 nan 0.000 0.406 7 S N 3.326 119.096 115.700 0.117 0.000 2.513 7 S HA 0.952 5.420 4.470 -0.003 0.000 0.276 7 S C -0.224 174.500 174.600 0.207 0.000 1.254 7 S CA 0.004 58.292 58.200 0.147 0.000 1.053 7 S CB 1.399 64.686 63.200 0.146 0.000 0.958 7 S HN 1.119 nan 8.310 nan 0.000 0.491 8 A N 3.113 125.991 122.820 0.098 0.000 2.609 8 A HA 0.786 5.104 4.320 -0.003 0.000 0.291 8 A C -0.860 176.742 177.584 0.029 0.000 1.096 8 A CA -1.304 50.780 52.037 0.077 0.000 0.684 8 A CB 1.328 20.367 19.000 0.065 0.000 1.282 8 A HN 0.872 nan 8.150 nan 0.000 0.412 9 R N 0.329 120.839 120.500 0.016 0.000 2.589 9 R HA 0.597 4.935 4.340 -0.003 0.000 0.293 9 R C -1.144 175.155 176.300 -0.001 0.000 0.963 9 R CA -0.884 55.216 56.100 0.001 0.000 0.905 9 R CB 1.887 32.183 30.300 -0.008 0.000 1.144 9 R HN 0.353 nan 8.270 nan 0.000 0.459 10 V N 4.559 124.470 119.914 -0.006 0.000 2.403 10 V HA 0.001 4.119 4.120 -0.003 0.000 0.265 10 V C 1.447 177.535 176.094 -0.011 0.000 1.034 10 V CA 0.303 62.597 62.300 -0.011 0.000 1.036 10 V CB 0.285 32.100 31.823 -0.014 0.000 1.032 10 V HN 0.750 nan 8.190 nan 0.000 0.478 11 L N 3.467 124.684 121.223 -0.011 0.000 2.168 11 L HA 0.223 4.561 4.340 -0.003 0.000 0.203 11 L C 0.872 177.734 176.870 -0.013 0.000 1.078 11 L CA 1.083 55.917 54.840 -0.011 0.000 0.780 11 L CB 0.272 42.325 42.059 -0.009 0.000 0.939 11 L HN 0.637 nan 8.230 nan 0.000 0.451 12 E N -1.663 118.527 120.200 -0.016 0.000 2.340 12 E HA 0.277 4.625 4.350 -0.003 0.000 0.273 12 E C -1.699 174.887 176.600 -0.024 0.000 0.891 12 E CA -0.525 55.864 56.400 -0.019 0.000 0.757 12 E CB 2.952 32.640 29.700 -0.019 0.000 1.231 12 E HN -0.050 nan 8.360 nan 0.000 0.439 13 C N 2.789 122.075 119.300 -0.024 0.000 2.381 13 C HA 0.693 5.151 4.460 -0.003 0.000 0.328 13 C C 0.705 175.677 174.990 -0.030 0.000 1.190 13 C CA -0.239 58.761 59.018 -0.029 0.000 1.369 13 C CB -0.534 27.190 27.740 -0.026 0.000 2.029 13 C HN 0.898 nan 8.230 nan 0.000 0.448 14 G N 3.654 112.432 108.800 -0.037 0.000 2.667 14 G HA2 0.523 4.482 3.960 -0.003 0.000 0.250 14 G HA3 0.523 4.482 3.960 -0.003 0.000 0.250 14 G C 0.362 175.239 174.900 -0.038 0.000 1.212 14 G CA 0.377 45.455 45.100 -0.037 0.000 0.874 14 G HN 1.349 nan 8.290 nan 0.000 0.561 18 H N -0.689 118.381 119.070 -0.001 0.000 2.961 18 H HA 0.286 4.843 4.556 0.002 0.000 0.371 18 H C -0.694 174.638 175.328 0.007 0.000 1.190 18 H CA -0.562 55.488 56.048 0.003 0.000 1.138 18 H CB 1.962 31.727 29.762 0.005 0.000 1.816 18 H HN 0.689 nan 8.280 nan 0.000 0.551 19 T N -0.815 113.821 114.554 0.137 0.000 2.813 19 T HA 0.103 4.451 4.350 -0.003 0.000 0.297 19 T C -1.584 173.166 174.700 0.084 0.000 1.036 19 T CA -1.474 60.679 62.100 0.089 0.000 1.044 19 T CB 0.768 69.682 68.868 0.077 0.000 0.993 19 T HN 0.325 nan 8.240 nan 0.000 0.535 20 P HA -0.001 nan 4.420 nan 0.000 0.218 20 P C 1.132 178.453 177.300 0.034 0.000 1.146 20 P CA 1.120 64.246 63.100 0.042 0.000 0.813 20 P CB -0.226 31.494 31.700 0.034 0.000 0.778 21 A N -1.392 121.453 122.820 0.041 0.000 2.251 21 A HA 0.469 4.787 4.320 -0.003 0.000 0.209 21 A C 1.632 179.234 177.584 0.030 0.000 1.187 21 A CA 0.686 52.742 52.037 0.031 0.000 0.823 21 A CB -1.014 18.006 19.000 0.034 0.000 0.846 21 A HN 0.243 nan 8.150 nan 0.000 0.486 22 G N -1.676 107.149 108.800 0.041 0.000 2.157 22 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.239 22 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.239 22 G C -0.013 174.951 174.900 0.108 0.000 0.982 22 G CA 0.193 45.305 45.100 0.019 0.000 0.650 22 G HN 0.608 nan 8.290 nan 0.000 0.527 23 L N 1.845 123.147 121.223 0.131 0.000 2.349 23 L HA 0.588 4.926 4.340 -0.003 0.000 0.275 23 L C -1.723 175.252 176.870 0.176 0.000 1.115 23 L CA -1.941 52.982 54.840 0.138 0.000 0.820 23 L CB 0.485 42.593 42.059 0.083 0.000 1.135 23 L HN -0.108 nan 8.230 nan 0.000 0.445 24 P HA 0.148 nan 4.420 nan 0.000 0.263 24 P C -1.458 175.786 177.300 -0.094 0.000 1.175 24 P CA 0.195 63.253 63.100 -0.071 0.000 0.761 24 P CB 0.547 32.225 31.700 -0.037 0.000 0.794 25 A N 3.354 126.063 122.820 -0.185 0.000 2.455 25 A HA 0.721 5.039 4.320 -0.003 0.000 0.300 25 A C -1.764 175.740 177.584 -0.133 0.000 1.040 25 A CA -0.533 51.435 52.037 -0.115 0.000 0.697 25 A CB 1.100 20.059 19.000 -0.067 0.000 1.265 25 A HN 0.490 nan 8.150 nan 0.000 0.407 26 L N 1.210 122.370 121.223 -0.106 0.000 2.438 26 L HA 0.553 4.891 4.340 -0.003 0.000 0.270 26 L C -0.680 176.133 176.870 -0.095 0.000 0.972 26 L CA 0.071 54.852 54.840 -0.097 0.000 0.831 26 L CB 1.914 43.922 42.059 -0.085 0.000 1.273 26 L HN 0.764 nan 8.230 nan 0.000 0.405 27 E N 4.585 124.734 120.200 -0.085 0.000 2.197 27 E HA 0.566 4.914 4.350 -0.003 0.000 0.281 27 E C -1.411 175.147 176.600 -0.070 0.000 0.995 27 E CA -0.667 55.681 56.400 -0.085 0.000 0.808 27 E CB 1.825 31.482 29.700 -0.072 0.000 1.093 27 E HN 0.419 nan 8.360 nan 0.000 0.394 28 L N 2.625 123.804 121.223 -0.073 0.000 2.354 28 L HA 0.397 4.735 4.340 -0.003 0.000 0.269 28 L C -0.842 175.998 176.870 -0.049 0.000 1.005 28 L CA -0.806 54.002 54.840 -0.055 0.000 0.819 28 L CB 1.139 43.167 42.059 -0.052 0.000 1.311 28 L HN 0.364 nan 8.230 nan 0.000 0.423 29 L N 3.264 124.466 121.223 -0.035 0.000 2.272 29 L HA 0.614 4.952 4.340 -0.003 0.000 0.289 29 L C -1.033 175.825 176.870 -0.019 0.000 1.032 29 L CA 0.021 54.845 54.840 -0.027 0.000 0.810 29 L CB 0.745 42.791 42.059 -0.021 0.000 1.205 29 L HN 0.421 nan 8.230 nan 0.000 0.422 30 L N 5.520 126.734 121.223 -0.014 0.000 2.334 30 L HA 0.669 5.007 4.340 -0.003 0.000 0.276 30 L C -0.657 176.223 176.870 0.016 0.000 1.014 30 L CA -0.976 53.863 54.840 -0.001 0.000 0.815 30 L CB 2.027 44.084 42.059 -0.003 0.000 1.268 30 L HN 0.350 nan 8.230 nan 0.000 0.428 31 V N 1.888 121.817 119.914 0.024 0.000 2.495 31 V HA 0.446 4.564 4.120 -0.003 0.000 0.298 31 V C -1.204 174.931 176.094 0.069 0.000 1.031 31 V CA -0.283 62.040 62.300 0.038 0.000 0.871 31 V CB 1.769 33.599 31.823 0.011 0.000 0.988 31 V HN 0.843 nan 8.190 nan 0.000 0.432 32 H N 4.514 123.578 119.070 -0.010 0.000 2.489 32 H HA 0.717 5.271 4.556 -0.003 0.000 0.343 32 H C -0.722 174.602 175.328 -0.006 0.000 1.086 32 H CA -0.343 55.700 56.048 -0.008 0.000 1.198 32 H CB 1.686 31.443 29.762 -0.007 0.000 1.490 32 H HN 0.724 nan 8.280 nan 0.000 0.504 33 E N 3.053 122.877 120.200 -0.627 0.000 2.263 33 E HA 0.470 4.818 4.350 -0.003 0.000 0.268 33 E C -1.330 174.935 176.600 -0.558 0.000 0.884 33 E CA -0.753 55.386 56.400 -0.435 0.000 0.766 33 E CB 2.020 31.604 29.700 -0.194 0.000 1.196 33 E HN 0.749 nan 8.360 nan 0.000 0.416 34 S N 1.611 117.108 115.700 -0.339 0.000 2.636 34 S HA 0.345 4.813 4.470 -0.003 0.000 0.266 34 S C -1.400 173.186 174.600 -0.022 0.000 1.147 34 S CA -1.163 56.946 58.200 -0.151 0.000 0.815 34 S CB 1.520 64.677 63.200 -0.071 0.000 1.119 34 S HN 0.521 nan 8.310 nan 0.000 0.470 35 E N 0.748 120.949 120.200 0.002 0.000 2.166 35 E HA 0.650 4.998 4.350 -0.003 0.000 0.275 35 E C -0.276 176.346 176.600 0.037 0.000 0.941 35 E CA -1.003 55.407 56.400 0.018 0.000 0.784 35 E CB 1.680 31.383 29.700 0.005 0.000 1.115 35 E HN 0.860 nan 8.360 nan 0.000 0.399 36 V N 1.112 121.051 119.914 0.042 0.000 3.204 36 V HA 0.644 4.762 4.120 -0.003 0.000 0.316 36 V C -0.437 175.672 176.094 0.025 0.000 1.160 36 V CA -1.023 61.300 62.300 0.040 0.000 1.044 36 V CB 1.519 33.370 31.823 0.048 0.000 1.136 36 V HN 0.551 nan 8.190 nan 0.000 0.455 37 V N 0.930 120.856 119.914 0.020 0.000 2.417 37 V HA 0.666 4.784 4.120 -0.003 0.000 0.291 37 V C -0.506 175.596 176.094 0.013 0.000 1.024 37 V CA -0.032 62.277 62.300 0.014 0.000 0.861 37 V CB 1.012 32.842 31.823 0.012 0.000 0.985 37 V HN 1.149 nan 8.190 nan 0.000 0.436 38 E N 5.583 125.790 120.200 0.011 0.000 2.241 38 E HA 0.636 4.984 4.350 -0.003 0.000 0.263 38 E C -0.005 176.599 176.600 0.007 0.000 0.882 38 E CA -0.156 56.249 56.400 0.009 0.000 0.769 38 E CB 1.699 31.405 29.700 0.010 0.000 1.185 38 E HN 1.650 nan 8.360 nan 0.000 0.415 39 A N 3.348 126.172 122.820 0.006 0.000 2.466 39 A HA -0.015 4.304 4.320 -0.003 0.000 0.295 39 A C 0.744 178.331 177.584 0.005 0.000 1.465 39 A CA 1.254 53.294 52.037 0.005 0.000 0.744 39 A CB -2.293 16.710 19.000 0.005 0.000 1.098 39 A HN 1.604 nan 8.150 nan 0.000 0.402 44 R N 1.881 122.390 120.500 0.014 0.000 2.486 44 R HA 0.657 4.995 4.340 -0.003 0.000 0.286 44 R C -0.849 175.467 176.300 0.027 0.000 0.999 44 R CA -0.805 55.303 56.100 0.014 0.000 0.993 44 R CB 1.949 32.249 30.300 0.000 0.000 1.084 44 R HN 0.166 nan 8.270 nan 0.000 0.487 45 V N 2.347 122.287 119.914 0.044 0.000 2.540 45 V HA 0.364 4.483 4.120 -0.003 0.000 0.302 45 V C -1.034 175.102 176.094 0.070 0.000 1.035 45 V CA -0.578 61.767 62.300 0.075 0.000 0.873 45 V CB 1.675 33.574 31.823 0.126 0.000 0.992 45 V HN 1.051 nan 8.190 nan 0.000 0.428 46 E N 6.281 126.516 120.200 0.060 0.000 2.191 46 E HA 0.633 4.981 4.350 -0.003 0.000 0.263 46 E C -1.516 175.131 176.600 0.077 0.000 0.881 46 E CA -0.904 55.526 56.400 0.051 0.000 0.757 46 E CB 2.296 32.002 29.700 0.011 0.000 1.147 46 E HN 0.565 nan 8.360 nan 0.000 0.414 47 L N 2.453 123.746 121.223 0.116 0.000 2.406 47 L HA 0.448 4.786 4.340 -0.003 0.000 0.272 47 L C -1.243 175.669 176.870 0.070 0.000 0.980 47 L CA -0.019 54.875 54.840 0.090 0.000 0.831 47 L CB 2.401 44.516 42.059 0.093 0.000 1.253 47 L HN 0.624 nan 8.230 nan 0.000 0.406 48 T N 6.414 120.990 114.554 0.037 0.000 2.795 48 T HA 0.659 5.007 4.350 -0.003 0.000 0.282 48 T C -0.701 174.005 174.700 0.011 0.000 0.980 48 T CA -0.057 62.056 62.100 0.022 0.000 1.012 48 T CB 0.874 69.749 68.868 0.012 0.000 0.936 48 T HN 0.584 nan 8.240 nan 0.000 0.457 49 I N 1.798 122.370 120.570 0.003 0.000 2.644 49 I HA 0.378 4.546 4.170 -0.003 0.000 0.291 49 I C -0.418 175.684 176.117 -0.025 0.000 1.180 49 I CA -0.449 60.844 61.300 -0.011 0.000 1.040 49 I CB 1.847 39.837 38.000 -0.016 0.000 1.255 49 I HN 0.517 nan 8.210 nan 0.000 0.422 50 S N 5.386 121.066 115.700 -0.034 0.000 2.564 50 S HA 0.737 5.205 4.470 -0.003 0.000 0.278 50 S C -0.158 174.392 174.600 -0.083 0.000 1.333 50 S CA -0.372 57.796 58.200 -0.053 0.000 1.048 50 S CB 1.269 64.439 63.200 -0.051 0.000 0.900 50 S HN 0.693 nan 8.310 nan 0.000 0.505 51 A N 2.414 125.171 122.820 -0.104 0.000 2.454 51 A HA 0.814 5.132 4.320 -0.003 0.000 0.302 51 A C -1.176 176.296 177.584 -0.186 0.000 1.079 51 A CA -0.648 51.299 52.037 -0.149 0.000 0.731 51 A CB 1.409 20.343 19.000 -0.111 0.000 1.299 51 A HN 0.606 nan 8.150 nan 0.000 0.413 52 V N 0.589 120.334 119.914 -0.281 0.000 2.686 52 V HA 0.746 4.864 4.120 -0.003 0.000 0.306 52 V C 0.036 175.986 176.094 -0.241 0.000 1.065 52 V CA -0.163 61.970 62.300 -0.278 0.000 0.894 52 V CB 1.783 33.368 31.823 -0.397 0.000 1.004 52 V HN 1.483 nan 8.190 nan 0.000 0.424 53 A N 5.720 128.451 122.820 -0.148 0.000 2.342 53 A HA 0.939 5.257 4.320 -0.003 0.000 0.323 53 A C -1.052 176.492 177.584 -0.067 0.000 1.125 53 A CA -0.510 51.470 52.037 -0.095 0.000 0.785 53 A CB 1.014 19.972 19.000 -0.070 0.000 1.221 53 A HN 0.759 nan 8.150 nan 0.000 0.463 54 L N 1.927 123.135 121.223 -0.025 0.000 2.333 54 L HA 0.736 5.075 4.340 -0.003 0.000 0.269 54 L C 1.159 178.037 176.870 0.013 0.000 1.010 54 L CA 0.024 54.865 54.840 0.002 0.000 0.818 54 L CB 1.626 43.711 42.059 0.044 0.000 1.306 54 L HN 1.259 nan 8.230 nan 0.000 0.430 55 G N 1.418 110.228 108.800 0.016 0.000 2.527 55 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.268 55 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.268 55 G C 0.343 175.250 174.900 0.012 0.000 1.175 55 G CA 0.449 45.563 45.100 0.024 0.000 0.962 55 G HN 0.673 nan 8.290 nan 0.000 0.560 56 D N -0.126 120.284 120.400 0.016 0.000 2.144 56 D HA 0.001 4.639 4.640 -0.003 0.000 0.199 56 D C 2.514 178.815 176.300 0.002 0.000 0.984 56 D CA 1.310 55.316 54.000 0.010 0.000 0.834 56 D CB -0.180 40.629 40.800 0.014 0.000 0.955 56 D HN 0.304 nan 8.370 nan 0.000 0.465 57 L N 0.733 121.957 121.223 0.001 0.000 2.093 57 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 57 L C 2.064 178.922 176.870 -0.020 0.000 1.085 57 L CA 1.406 56.241 54.840 -0.007 0.000 0.755 57 L CB -0.801 41.255 42.059 -0.004 0.000 0.904 57 L HN -0.028 nan 8.230 nan 0.000 0.435 58 A N -0.510 122.294 122.820 -0.027 0.000 1.902 58 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 58 A C 2.239 179.799 177.584 -0.040 0.000 1.181 58 A CA 1.996 54.006 52.037 -0.044 0.000 0.623 58 A CB -0.853 18.112 19.000 -0.059 0.000 0.818 58 A HN 0.487 nan 8.150 nan 0.000 0.443 59 L N -1.147 120.060 121.223 -0.027 0.000 2.017 59 L HA -0.184 4.155 4.340 -0.003 0.000 0.208 59 L C 2.601 179.461 176.870 -0.016 0.000 1.073 59 L CA 1.408 56.236 54.840 -0.020 0.000 0.745 59 L CB -0.669 41.386 42.059 -0.006 0.000 0.894 59 L HN 0.480 nan 8.230 nan 0.000 0.432 60 L N -0.058 121.157 121.223 -0.013 0.000 2.046 60 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 60 L C 2.166 179.027 176.870 -0.015 0.000 1.077 60 L CA 1.706 56.539 54.840 -0.011 0.000 0.747 60 L CB -0.233 41.821 42.059 -0.007 0.000 0.896 60 L HN 0.132 nan 8.230 nan 0.000 0.432 61 L N 0.072 121.282 121.223 -0.022 0.000 2.599 61 L HA 0.171 4.509 4.340 -0.003 0.000 0.230 61 L C 1.219 178.072 176.870 -0.028 0.000 1.141 61 L CA -0.079 54.745 54.840 -0.026 0.000 0.877 61 L CB -0.817 41.223 42.059 -0.032 0.000 1.009 61 L HN 0.270 nan 8.230 nan 0.000 0.447 62 A N 0.414 123.217 122.820 -0.029 0.000 2.565 62 A HA -0.009 4.309 4.320 -0.003 0.000 0.237 62 A C 0.678 178.249 177.584 -0.022 0.000 1.053 62 A CA 0.156 52.175 52.037 -0.029 0.000 0.755 62 A CB -0.103 18.881 19.000 -0.027 0.000 0.980 62 A HN 0.572 nan 8.150 nan 0.000 0.506 63 D N 0.692 121.079 120.400 -0.023 0.000 2.945 63 D HA -0.126 4.512 4.640 -0.003 0.000 0.225 63 D C -0.039 176.251 176.300 -0.016 0.000 1.158 63 D CA 1.710 55.699 54.000 -0.017 0.000 0.805 63 D CB -2.246 38.546 40.800 -0.013 0.000 1.098 63 D HN 0.660 nan 8.370 nan 0.000 0.426 64 T N 1.969 116.512 114.554 -0.018 0.000 2.831 64 T HA 0.230 4.578 4.350 -0.003 0.000 0.291 64 T C -1.930 172.762 174.700 -0.014 0.000 0.981 64 T CA -0.573 61.517 62.100 -0.016 0.000 1.174 64 T CB 0.820 69.677 68.868 -0.018 0.000 0.929 64 T HN -0.010 nan 8.240 nan 0.000 0.532 65 P HA 0.062 nan 4.420 nan 0.000 0.265 65 P C 0.049 177.342 177.300 -0.011 0.000 1.187 65 P CA -0.216 62.878 63.100 -0.010 0.000 0.766 65 P CB 0.362 32.057 31.700 -0.009 0.000 0.820 66 L N 1.947 123.163 121.223 -0.011 0.000 2.485 66 L HA 0.203 4.541 4.340 -0.003 0.000 0.275 66 L C 1.788 178.652 176.870 -0.010 0.000 1.207 66 L CA 0.843 55.677 54.840 -0.011 0.000 0.855 66 L CB -0.622 41.431 42.059 -0.011 0.000 1.114 66 L HN 0.826 nan 8.230 nan 0.000 0.485 67 G N 1.549 110.343 108.800 -0.010 0.000 2.217 67 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.246 67 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.246 67 G C 0.440 175.335 174.900 -0.009 0.000 0.990 67 G CA 0.095 45.189 45.100 -0.010 0.000 0.627 67 G HN 0.570 nan 8.290 nan 0.000 0.522 68 T N 2.435 116.984 114.554 -0.009 0.000 2.905 68 T HA 0.381 4.729 4.350 -0.003 0.000 0.299 68 T C 0.594 175.291 174.700 -0.006 0.000 1.024 68 T CA 0.784 62.879 62.100 -0.007 0.000 1.151 68 T CB 1.066 69.929 68.868 -0.008 0.000 0.987 68 T HN 0.505 nan 8.240 nan 0.000 0.535 72 V N -0.771 119.145 119.914 0.004 0.000 3.001 72 V HA 0.891 5.009 4.120 -0.003 0.000 0.314 72 V C -0.777 175.313 176.094 -0.006 0.000 1.099 72 V CA -0.653 61.644 62.300 -0.006 0.000 0.989 72 V CB 2.636 34.449 31.823 -0.017 0.000 1.040 72 V HN 0.714 nan 8.190 nan 0.000 0.434 73 Q N 0.755 120.552 119.800 -0.005 0.000 2.309 73 Q HA 0.781 5.120 4.340 -0.003 0.000 0.273 73 Q C -0.628 175.375 176.000 0.005 0.000 1.040 73 Q CA 0.325 56.130 55.803 0.004 0.000 0.834 73 Q CB 2.118 30.866 28.738 0.017 0.000 1.345 73 Q HN 1.533 nan 8.270 nan 0.000 0.414 74 G N 1.746 110.554 108.800 0.013 0.000 2.494 74 G HA2 0.518 4.476 3.960 -0.003 0.000 0.308 74 G HA3 0.518 4.476 3.960 -0.003 0.000 0.308 74 G C -1.728 173.226 174.900 0.090 0.000 1.263 74 G CA -0.463 44.652 45.100 0.025 0.000 0.840 74 G HN 0.542 nan 8.290 nan 0.000 0.479 75 F N -0.478 119.503 119.950 0.052 0.000 2.470 75 F HA 0.869 5.393 4.527 -0.004 0.000 0.329 75 F C -0.359 175.475 175.800 0.057 0.000 1.072 75 F CA -1.513 56.504 58.000 0.029 0.000 0.989 75 F CB 1.318 40.314 39.000 -0.007 0.000 1.193 75 F HN 0.345 nan 8.300 nan 0.000 0.481 76 L N 2.756 124.097 121.223 0.197 0.000 2.334 76 L HA 0.807 5.145 4.340 -0.003 0.000 0.277 76 L C -0.058 176.925 176.870 0.189 0.000 1.075 76 L CA -0.845 54.069 54.840 0.123 0.000 0.804 76 L CB 1.468 43.575 42.059 0.080 0.000 1.174 76 L HN 1.026 nan 8.230 nan 0.000 0.438 77 A N 4.219 127.124 122.820 0.142 0.000 2.594 77 A HA 0.784 5.102 4.320 -0.003 0.000 0.295 77 A C -2.753 174.894 177.584 0.104 0.000 1.071 77 A CA -1.346 50.762 52.037 0.119 0.000 0.685 77 A CB 1.719 20.757 19.000 0.063 0.000 1.285 77 A HN 0.392 nan 8.150 nan 0.000 0.405 78 P HA 0.182 nan 4.420 nan 0.000 0.267 78 P C 0.887 178.235 177.300 0.081 0.000 1.200 78 P CA 0.746 63.884 63.100 0.062 0.000 0.772 78 P CB 0.881 32.608 31.700 0.045 0.000 0.855 79 A N 4.022 126.878 122.820 0.060 0.000 1.933 79 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 79 A C 1.070 178.688 177.584 0.057 0.000 1.175 79 A CA 1.392 53.462 52.037 0.055 0.000 0.628 79 A CB -0.186 18.829 19.000 0.025 0.000 0.814 79 A HN 0.484 nan 8.150 nan 0.000 0.444 80 R N -1.702 118.825 120.500 0.046 0.000 2.764 80 R HA 0.416 4.754 4.340 -0.003 0.000 0.270 80 R C -1.431 174.890 176.300 0.035 0.000 1.014 80 R CA -0.933 55.190 56.100 0.039 0.000 0.904 80 R CB 0.743 31.059 30.300 0.027 0.000 1.236 80 R HN 0.077 nan 8.270 nan 0.000 0.466 81 K N 1.637 122.056 120.400 0.031 0.000 2.412 81 K HA 0.106 4.424 4.320 -0.003 0.000 0.281 81 K C -0.287 176.325 176.600 0.020 0.000 1.027 81 K CA 0.435 56.737 56.287 0.025 0.000 0.989 81 K CB 0.148 32.661 32.500 0.022 0.000 0.935 81 K HN 0.497 nan 8.250 nan 0.000 0.475 82 D N -0.238 120.174 120.400 0.019 0.000 2.981 82 D HA -0.157 4.481 4.640 -0.003 0.000 0.203 82 D C -0.483 175.826 176.300 0.016 0.000 1.049 82 D CA 1.263 55.272 54.000 0.015 0.000 1.003 82 D CB -1.488 39.319 40.800 0.012 0.000 1.085 82 D HN 0.603 nan 8.370 nan 0.000 0.432 83 S N -0.967 114.745 115.700 0.020 0.000 2.617 83 S HA 0.496 4.964 4.470 -0.003 0.000 0.269 83 S C 1.371 175.982 174.600 0.018 0.000 1.292 83 S CA -0.501 57.710 58.200 0.018 0.000 1.010 83 S CB 2.500 65.712 63.200 0.021 0.000 0.944 83 S HN -0.069 nan 8.310 nan 0.000 0.536 84 V N 1.298 121.221 119.914 0.014 0.000 2.599 84 V HA 0.109 4.228 4.120 -0.003 0.000 0.245 84 V C 1.506 177.609 176.094 0.015 0.000 1.046 84 V CA 1.010 63.319 62.300 0.014 0.000 1.065 84 V CB -0.633 31.196 31.823 0.010 0.000 0.703 84 V HN 0.925 nan 8.190 nan 0.000 0.464 85 K N 1.807 122.215 120.400 0.014 0.000 2.472 85 K HA 0.090 4.408 4.320 -0.003 0.000 0.280 85 K C -0.332 176.280 176.600 0.019 0.000 1.028 85 K CA -0.006 56.289 56.287 0.013 0.000 1.045 85 K CB 0.724 33.229 32.500 0.009 0.000 0.902 85 K HN 0.296 nan 8.250 nan 0.000 0.478 86 V N 1.048 120.972 119.914 0.018 0.000 2.837 86 V HA 0.551 4.669 4.120 -0.003 0.000 0.310 86 V C -0.603 175.502 176.094 0.018 0.000 1.059 86 V CA -0.758 61.559 62.300 0.027 0.000 1.004 86 V CB 1.445 33.284 31.823 0.026 0.000 1.045 86 V HN 0.731 nan 8.190 nan 0.000 0.465 87 K N 2.166 122.588 120.400 0.036 0.000 2.422 87 K HA 0.612 4.930 4.320 -0.003 0.000 0.251 87 K C -1.481 175.116 176.600 -0.005 0.000 0.933 87 K CA -0.870 55.410 56.287 -0.011 0.000 0.798 87 K CB 2.287 34.756 32.500 -0.052 0.000 1.238 87 K HN 0.701 nan 8.250 nan 0.000 0.428 88 L N 3.396 124.569 121.223 -0.084 0.000 2.315 88 L HA 0.226 4.564 4.340 -0.003 0.000 0.283 88 L C -0.943 175.772 176.870 -0.258 0.000 1.089 88 L CA 0.099 54.869 54.840 -0.117 0.000 0.833 88 L CB -0.108 41.892 42.059 -0.099 0.000 1.170 88 L HN 0.497 nan 8.230 nan 0.000 0.442 89 H N 5.518 124.274 119.070 -0.523 0.000 2.911 89 H HA 0.352 4.906 4.556 -0.004 0.000 0.273 89 H C -0.452 174.569 175.328 -0.512 0.000 1.157 89 H CA -0.225 55.407 56.048 -0.693 0.000 1.402 89 H CB 0.244 29.093 29.762 -1.522 0.000 1.463 89 H HN 0.559 nan 8.280 nan 0.000 0.475 90 L N 3.137 124.227 121.223 -0.221 0.000 2.462 90 L HA 0.018 4.356 4.340 -0.003 0.000 0.272 90 L C 1.173 178.019 176.870 -0.040 0.000 1.166 90 L CA 0.412 55.185 54.840 -0.111 0.000 0.880 90 L CB 0.747 42.751 42.059 -0.091 0.000 1.142 90 L HN 0.715 nan 8.230 nan 0.000 0.473 91 Q N 1.784 121.587 119.800 0.006 0.000 2.391 91 Q HA 0.182 4.520 4.340 -0.003 0.000 0.243 91 Q C -0.427 175.592 176.000 0.032 0.000 0.874 91 Q CA 0.286 56.121 55.803 0.053 0.000 0.950 91 Q CB 0.951 29.753 28.738 0.106 0.000 1.103 91 Q HN 0.650 nan 8.270 nan 0.000 0.544 92 Q N -0.535 119.275 119.800 0.016 0.000 2.379 92 Q HA 0.769 5.108 4.340 -0.003 0.000 0.278 92 Q C -1.662 174.337 176.000 -0.001 0.000 1.068 92 Q CA -0.815 54.994 55.803 0.010 0.000 0.816 92 Q CB 2.663 31.410 28.738 0.015 0.000 1.387 92 Q HN 0.085 nan 8.270 nan 0.000 0.413 93 A N 2.143 124.962 122.820 -0.003 0.000 2.488 93 A HA 0.787 5.105 4.320 -0.003 0.000 0.295 93 A C -1.403 176.180 177.584 -0.003 0.000 1.045 93 A CA -0.776 51.258 52.037 -0.006 0.000 0.703 93 A CB 1.525 20.516 19.000 -0.015 0.000 1.271 93 A HN 0.546 nan 8.150 nan 0.000 0.400 94 R N 1.563 122.063 120.500 -0.001 0.000 2.673 94 R HA 0.464 4.802 4.340 -0.003 0.000 0.281 94 R C -0.844 175.456 176.300 0.000 0.000 0.991 94 R CA -0.752 55.348 56.100 0.000 0.000 0.896 94 R CB 2.198 32.500 30.300 0.003 0.000 1.201 94 R HN 0.868 nan 8.270 nan 0.000 0.457 95 R N 1.629 122.128 120.500 -0.001 0.000 2.539 95 R HA 0.344 4.682 4.340 -0.003 0.000 0.275 95 R C 0.405 176.706 176.300 0.001 0.000 1.077 95 R CA -0.355 55.744 56.100 -0.001 0.000 1.097 95 R CB 0.672 30.971 30.300 -0.002 0.000 1.018 95 R HN 0.469 nan 8.270 nan 0.000 0.483 96 I N 3.093 123.664 120.570 0.002 0.000 2.349 96 I HA 0.050 4.218 4.170 -0.003 0.000 0.302 96 I C 0.654 176.771 176.117 0.000 0.000 1.180 96 I CA -0.125 61.177 61.300 0.002 0.000 1.405 96 I CB 0.124 38.125 38.000 0.003 0.000 1.474 96 I HN 0.608 nan 8.210 nan 0.000 0.632 97 A N 5.054 127.874 122.820 0.000 0.000 2.462 97 A HA 0.629 4.947 4.320 -0.003 0.000 0.243 97 A C 0.606 178.189 177.584 -0.000 0.000 1.076 97 A CA 0.135 52.172 52.037 -0.000 0.000 0.773 97 A CB 0.368 19.368 19.000 -0.000 0.000 1.010 97 A HN 0.754 nan 8.150 nan 0.000 0.493 98 G N -0.013 108.786 108.800 -0.001 0.000 3.105 98 G HA2 0.677 4.635 3.960 -0.003 0.000 0.277 98 G HA3 0.677 4.635 3.960 -0.003 0.000 0.277 98 G C -0.267 174.632 174.900 -0.001 0.000 1.375 98 G CA 0.207 45.306 45.100 -0.001 0.000 0.962 98 G HN 1.480 nan 8.290 nan 0.000 0.541 102 R N 0.000 120.498 120.500 -0.003 0.000 2.786 102 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 102 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 102 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535