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 1blu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALMITDECIN CDVCEPECPN GAISQGDETY VIEPSLCTEC VGHYETSQCV DATA SEQUENCE EVCPVDCIIK DPSHEETEDE LRAKYERITG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.056 0.000 1.274 1 A CA 0.000 52.064 52.037 0.046 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 L N 0.942 122.188 121.223 0.039 0.000 2.335 2 L HA 0.901 5.240 4.340 -0.001 0.000 0.268 2 L C 0.112 177.006 176.870 0.041 0.000 1.016 2 L CA -0.902 53.961 54.840 0.039 0.000 0.805 2 L CB 1.799 43.874 42.059 0.027 0.000 1.311 2 L HN 0.992 nan 8.230 nan 0.000 0.456 3 M N 0.095 119.719 119.600 0.040 0.000 2.520 3 M HA 0.561 5.041 4.480 -0.001 0.000 0.283 3 M C -1.612 174.711 176.300 0.038 0.000 1.237 3 M CA -0.577 54.749 55.300 0.044 0.000 0.885 3 M CB 2.439 35.072 32.600 0.055 0.000 1.727 3 M HN 0.254 nan 8.290 nan 0.000 0.468 4 I N 2.489 123.085 120.570 0.044 0.000 2.331 4 I HA 0.374 4.543 4.170 -0.001 0.000 0.292 4 I C 0.734 176.876 176.117 0.043 0.000 0.998 4 I CA -0.447 60.880 61.300 0.046 0.000 1.267 4 I CB 2.072 40.115 38.000 0.072 0.000 1.386 4 I HN 0.940 nan 8.210 nan 0.000 0.476 5 T N 0.781 115.355 114.554 0.034 0.000 2.770 5 T HA 0.055 4.404 4.350 -0.001 0.000 0.281 5 T C 1.121 175.839 174.700 0.031 0.000 0.981 5 T CA -0.526 61.591 62.100 0.029 0.000 0.955 5 T CB 0.918 69.799 68.868 0.021 0.000 1.060 5 T HN 0.733 nan 8.240 nan 0.000 0.531 6 D N -0.415 120.000 120.400 0.025 0.000 2.350 6 D HA -0.151 4.489 4.640 -0.001 0.000 0.216 6 D C 1.097 177.411 176.300 0.024 0.000 0.968 6 D CA 0.785 54.800 54.000 0.024 0.000 0.894 6 D CB -0.188 40.623 40.800 0.018 0.000 0.909 6 D HN 0.838 nan 8.370 nan 0.000 0.520 7 E N 0.032 120.244 120.200 0.021 0.000 2.511 7 E HA -0.002 4.347 4.350 -0.001 0.000 0.196 7 E C 0.655 177.267 176.600 0.020 0.000 1.066 7 E CA -0.287 56.123 56.400 0.017 0.000 0.871 7 E CB -0.139 29.567 29.700 0.011 0.000 0.863 7 E HN 0.263 nan 8.360 nan 0.000 0.520 8 C N 2.056 121.375 119.300 0.031 0.000 2.633 8 C HA 0.049 4.508 4.460 -0.001 0.000 0.415 8 C C 1.737 176.753 174.990 0.043 0.000 1.393 8 C CA -0.487 58.555 59.018 0.040 0.000 1.700 8 C CB -0.843 26.945 27.740 0.079 0.000 2.541 8 C HN 0.522 nan 8.230 nan 0.000 0.603 9 I N 2.912 123.497 120.570 0.026 0.000 3.810 9 I HA 0.221 4.390 4.170 -0.001 0.000 0.322 9 I C 0.710 176.852 176.117 0.042 0.000 1.288 9 I CA 0.058 61.374 61.300 0.026 0.000 1.143 9 I CB -0.754 37.250 38.000 0.007 0.000 1.012 9 I HN 0.782 nan 8.210 nan 0.000 0.423 10 N N 1.815 120.563 118.700 0.080 0.000 2.738 10 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 10 N C 1.185 176.740 175.510 0.074 0.000 1.047 10 N CA 1.105 54.255 53.050 0.166 0.000 0.707 10 N CB -1.413 37.183 38.487 0.182 0.000 0.937 10 N HN 0.870 nan 8.380 nan 0.000 0.545 11 C N -2.021 117.250 119.300 -0.049 0.000 2.539 11 C HA 0.128 4.587 4.460 -0.001 0.000 0.268 11 C C 1.216 176.134 174.990 -0.121 0.000 1.395 11 C CA 0.445 59.421 59.018 -0.070 0.000 1.757 11 C CB -0.014 27.682 27.740 -0.073 0.000 1.851 11 C HN 0.541 nan 8.230 nan 0.000 0.545 12 D N -0.052 120.180 120.400 -0.281 0.000 2.653 12 D HA -0.220 4.419 4.640 -0.001 0.000 0.184 12 D C 1.321 177.465 176.300 -0.259 0.000 0.993 12 D CA 1.573 55.401 54.000 -0.288 0.000 1.027 12 D CB -1.764 39.022 40.800 -0.023 0.000 1.089 12 D HN 0.768 nan 8.370 nan 0.000 0.447 13 V N 0.341 120.125 119.914 -0.216 0.000 2.490 13 V HA -0.256 3.863 4.120 -0.001 0.000 0.250 13 V C 2.602 178.598 176.094 -0.162 0.000 1.061 13 V CA 2.398 64.607 62.300 -0.152 0.000 1.064 13 V CB -0.871 30.886 31.823 -0.109 0.000 0.670 13 V HN 0.611 nan 8.190 nan 0.000 0.461 14 C N -0.814 118.354 119.300 -0.220 0.000 2.464 14 C HA 0.046 4.506 4.460 -0.001 0.000 0.278 14 C C 2.529 177.441 174.990 -0.130 0.000 1.375 14 C CA 0.830 59.749 59.018 -0.165 0.000 1.761 14 C CB -1.182 26.460 27.740 -0.163 0.000 1.944 14 C HN 0.727 nan 8.230 nan 0.000 0.509 15 E N 2.491 122.601 120.200 -0.150 0.000 2.033 15 E HA -0.198 4.152 4.350 -0.001 0.000 0.199 15 E C -0.382 176.212 176.600 -0.010 0.000 1.011 15 E CA 2.307 58.692 56.400 -0.024 0.000 0.815 15 E CB -0.886 28.864 29.700 0.083 0.000 0.755 15 E HN 0.517 nan 8.360 nan 0.000 0.451 16 P HA -0.088 nan 4.420 nan 0.000 0.226 16 P C 0.653 177.932 177.300 -0.036 0.000 1.153 16 P CA 0.940 64.028 63.100 -0.020 0.000 0.777 16 P CB -0.009 31.678 31.700 -0.021 0.000 0.794 17 E N -1.076 119.088 120.200 -0.060 0.000 2.435 17 E HA -0.019 4.330 4.350 -0.001 0.000 0.195 17 E C 0.502 177.050 176.600 -0.088 0.000 1.029 17 E CA 0.068 56.413 56.400 -0.091 0.000 0.865 17 E CB -0.609 29.018 29.700 -0.121 0.000 0.833 17 E HN 0.176 nan 8.360 nan 0.000 0.510 18 C N 3.442 122.712 119.300 -0.051 0.000 2.499 18 C HA 0.187 4.647 4.460 -0.001 0.000 0.386 18 C C -0.779 174.187 174.990 -0.040 0.000 1.293 18 C CA -1.730 57.265 59.018 -0.039 0.000 1.884 18 C CB 0.322 28.054 27.740 -0.013 0.000 2.509 18 C HN 0.171 nan 8.230 nan 0.000 0.566 19 P HA -0.082 nan 4.420 nan 0.000 0.218 19 P C 0.384 177.605 177.300 -0.132 0.000 1.149 19 P CA 1.591 64.585 63.100 -0.178 0.000 0.817 19 P CB -0.021 31.324 31.700 -0.593 0.000 0.785 20 N N -1.080 117.586 118.700 -0.057 0.000 2.235 20 N HA 0.254 4.993 4.740 -0.001 0.000 0.209 20 N C 0.838 176.352 175.510 0.006 0.000 1.122 20 N CA 0.397 53.447 53.050 0.000 0.000 0.845 20 N CB 0.015 38.527 38.487 0.042 0.000 1.004 20 N HN 0.041 nan 8.380 nan 0.000 0.499 21 G N 0.962 109.762 108.800 0.001 0.000 2.225 21 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.267 21 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.267 21 G C 0.971 175.880 174.900 0.016 0.000 1.024 21 G CA 0.439 45.545 45.100 0.011 0.000 0.784 21 G HN 0.465 nan 8.290 nan 0.000 0.507 22 A N -1.009 121.821 122.820 0.016 0.000 2.014 22 A HA 0.481 4.800 4.320 -0.001 0.000 0.218 22 A C 1.265 178.866 177.584 0.029 0.000 1.163 22 A CA 1.010 53.056 52.037 0.016 0.000 0.652 22 A CB 0.076 19.085 19.000 0.014 0.000 0.808 22 A HN 0.755 nan 8.150 nan 0.000 0.449 23 I N 1.198 121.796 120.570 0.047 0.000 2.353 23 I HA 0.346 4.515 4.170 -0.001 0.000 0.293 23 I C 0.037 176.226 176.117 0.120 0.000 0.992 23 I CA -0.277 61.080 61.300 0.095 0.000 1.268 23 I CB 1.721 39.786 38.000 0.109 0.000 1.387 23 I HN 0.270 nan 8.210 nan 0.000 0.478 24 S N 4.765 120.528 115.700 0.105 0.000 2.618 24 S HA 0.431 4.900 4.470 -0.001 0.000 0.277 24 S C -0.901 173.562 174.600 -0.229 0.000 1.138 24 S CA -1.081 57.126 58.200 0.011 0.000 0.844 24 S CB 2.010 65.194 63.200 -0.028 0.000 1.127 24 S HN 0.527 nan 8.310 nan 0.000 0.474 25 Q N 0.309 119.846 119.800 -0.438 0.000 2.314 25 Q HA 0.466 4.805 4.340 -0.001 0.000 0.258 25 Q C 0.377 176.119 176.000 -0.431 0.000 0.954 25 Q CA 0.137 55.438 55.803 -0.837 0.000 0.890 25 Q CB 1.282 29.681 28.738 -0.565 0.000 1.210 25 Q HN 0.931 nan 8.270 nan 0.000 0.410 26 G N 1.732 110.282 108.800 -0.417 0.000 2.887 26 G HA2 0.168 4.127 3.960 -0.001 0.000 0.277 26 G HA3 0.168 4.127 3.960 -0.001 0.000 0.277 26 G C 0.002 174.816 174.900 -0.142 0.000 1.346 26 G CA -0.396 44.587 45.100 -0.196 0.000 1.058 26 G HN 0.523 nan 8.290 nan 0.000 0.535 27 D N -0.309 120.041 120.400 -0.082 0.000 2.085 27 D HA -0.025 4.614 4.640 -0.001 0.000 0.199 27 D C 2.233 178.508 176.300 -0.042 0.000 0.981 27 D CA 1.371 55.338 54.000 -0.055 0.000 0.834 27 D CB 0.220 40.997 40.800 -0.038 0.000 0.992 27 D HN 0.532 nan 8.370 nan 0.000 0.457 28 E N -0.275 119.908 120.200 -0.029 0.000 2.099 28 E HA 0.053 4.403 4.350 -0.001 0.000 0.191 28 E C 1.080 177.682 176.600 0.002 0.000 0.962 28 E CA 0.642 57.037 56.400 -0.009 0.000 0.826 28 E CB 0.232 29.932 29.700 0.001 0.000 0.788 28 E HN 0.282 nan 8.360 nan 0.000 0.461 29 T N -2.494 112.061 114.554 0.001 0.000 2.724 29 T HA 0.438 4.787 4.350 -0.001 0.000 0.274 29 T C -0.642 174.066 174.700 0.013 0.000 0.984 29 T CA -0.860 61.271 62.100 0.053 0.000 1.024 29 T CB 0.482 69.394 68.868 0.073 0.000 1.320 29 T HN -0.110 nan 8.240 nan 0.000 0.555 30 Y N 0.199 120.497 120.300 -0.002 0.000 2.307 30 Y HA 0.531 5.081 4.550 -0.000 0.000 0.324 30 Y C 0.446 176.345 175.900 -0.002 0.000 1.238 30 Y CA -0.328 57.770 58.100 -0.003 0.000 1.280 30 Y CB 1.285 39.741 38.460 -0.006 0.000 1.248 30 Y HN 0.655 nan 8.280 nan 0.000 0.508 31 V N 1.616 121.577 119.914 0.077 0.000 2.876 31 V HA 0.578 4.697 4.120 -0.001 0.000 0.312 31 V C -0.629 175.502 176.094 0.063 0.000 1.085 31 V CA -1.271 61.062 62.300 0.054 0.000 0.945 31 V CB 1.955 33.782 31.823 0.006 0.000 1.017 31 V HN 0.588 nan 8.190 nan 0.000 0.428 32 I N 2.158 122.757 120.570 0.048 0.000 2.385 32 I HA 0.456 4.626 4.170 -0.001 0.000 0.294 32 I C 0.017 176.137 176.117 0.005 0.000 0.988 32 I CA -0.307 61.013 61.300 0.032 0.000 1.265 32 I CB 1.791 39.807 38.000 0.028 0.000 1.388 32 I HN 0.915 nan 8.210 nan 0.000 0.480 33 E N 9.642 129.837 120.200 -0.007 0.000 2.089 33 E HA 0.226 4.575 4.350 -0.001 0.000 0.284 33 E C -1.968 174.594 176.600 -0.064 0.000 1.023 33 E CA -2.046 54.336 56.400 -0.030 0.000 0.819 33 E CB 0.977 30.665 29.700 -0.018 0.000 1.076 33 E HN 0.226 nan 8.360 nan 0.000 0.396 34 P HA -0.176 nan 4.420 nan 0.000 0.220 34 P C 0.827 178.010 177.300 -0.195 0.000 1.148 34 P CA 1.115 64.074 63.100 -0.235 0.000 0.803 34 P CB 0.133 31.470 31.700 -0.604 0.000 0.782 35 S N -0.795 114.820 115.700 -0.142 0.000 2.481 35 S HA 0.010 4.479 4.470 -0.001 0.000 0.231 35 S C 1.801 176.379 174.600 -0.037 0.000 0.996 35 S CA 0.519 58.670 58.200 -0.081 0.000 0.942 35 S CB -1.190 61.978 63.200 -0.054 0.000 0.768 35 S HN 0.128 nan 8.310 nan 0.000 0.520 36 L N 0.569 121.775 121.223 -0.028 0.000 2.640 36 L HA 0.346 4.685 4.340 -0.001 0.000 0.230 36 L C 0.713 177.595 176.870 0.019 0.000 1.123 36 L CA -0.373 54.468 54.840 0.002 0.000 0.900 36 L CB 0.440 42.501 42.059 0.004 0.000 1.146 36 L HN 0.425 nan 8.230 nan 0.000 0.484 37 C N 1.038 120.341 119.300 0.005 0.000 2.255 37 C HA 0.375 4.834 4.460 -0.001 0.000 0.326 37 C C 1.722 176.740 174.990 0.046 0.000 1.258 37 C CA -0.226 58.807 59.018 0.026 0.000 1.676 37 C CB 0.234 27.978 27.740 0.006 0.000 2.314 37 C HN 0.484 nan 8.230 nan 0.000 0.509 38 T N 0.613 115.219 114.554 0.086 0.000 3.092 38 T HA 0.285 4.635 4.350 -0.001 0.000 0.258 38 T C 0.520 175.273 174.700 0.089 0.000 1.031 38 T CA 0.174 62.337 62.100 0.107 0.000 0.925 38 T CB -0.342 68.640 68.868 0.189 0.000 1.036 38 T HN 0.897 nan 8.240 nan 0.000 0.544 39 E N -0.887 119.357 120.200 0.074 0.000 3.070 39 E HA -0.231 4.118 4.350 -0.001 0.000 0.285 39 E C 0.238 176.884 176.600 0.076 0.000 0.972 39 E CA 0.256 56.692 56.400 0.060 0.000 0.915 39 E CB -2.318 27.410 29.700 0.048 0.000 1.466 39 E HN 0.668 nan 8.360 nan 0.000 0.432 40 C N -1.568 117.800 119.300 0.114 0.000 4.497 40 C HA -0.185 4.274 4.460 -0.001 0.000 0.268 40 C C 1.185 176.256 174.990 0.134 0.000 1.343 40 C CA 0.418 59.544 59.018 0.180 0.000 1.742 40 C CB -2.575 25.282 27.740 0.195 0.000 1.450 40 C HN 0.723 nan 8.230 nan 0.000 0.733 41 V N 0.320 120.270 119.914 0.060 0.000 2.585 41 V HA 0.541 4.660 4.120 -0.001 0.000 0.296 41 V C 1.191 177.119 176.094 -0.276 0.000 1.035 41 V CA 1.886 64.152 62.300 -0.057 0.000 1.084 41 V CB 1.100 32.895 31.823 -0.047 0.000 0.953 41 V HN 2.002 nan 8.190 nan 0.000 0.483 42 G N 4.096 112.585 108.800 -0.518 0.000 2.307 42 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.210 42 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.210 42 G C 0.440 174.767 174.900 -0.954 0.000 1.005 42 G CA 0.654 44.982 45.100 -1.287 0.000 0.634 42 G HN 0.982 nan 8.290 nan 0.000 0.496 43 H N -1.380 117.436 119.070 -0.425 0.000 2.373 43 H HA 0.518 5.073 4.556 -0.002 0.000 0.290 43 H C 0.552 175.504 175.328 -0.628 0.000 0.989 43 H CA 0.974 56.745 56.048 -0.461 0.000 1.250 43 H CB 0.403 29.943 29.762 -0.369 0.000 1.477 43 H HN 0.430 nan 8.280 nan 0.000 0.551 44 Y N 0.010 120.349 120.300 0.065 0.000 2.633 44 Y HA 0.206 4.755 4.550 -0.001 0.000 0.339 44 Y C 0.892 176.786 175.900 -0.011 0.000 1.045 44 Y CA -1.014 57.099 58.100 0.022 0.000 1.098 44 Y CB 1.394 39.871 38.460 0.028 0.000 1.296 44 Y HN 0.096 nan 8.280 nan 0.000 0.494 45 E N -0.920 119.370 120.200 0.151 0.000 2.371 45 E HA 0.112 4.461 4.350 -0.001 0.000 0.194 45 E C 0.140 176.776 176.600 0.061 0.000 1.012 45 E CA 0.665 57.105 56.400 0.067 0.000 0.860 45 E CB 0.413 30.143 29.700 0.050 0.000 0.811 45 E HN 0.361 nan 8.360 nan 0.000 0.502 46 T N -0.290 114.314 114.554 0.083 0.000 2.883 46 T HA 0.307 4.656 4.350 -0.001 0.000 0.301 46 T C -1.071 173.650 174.700 0.035 0.000 1.158 46 T CA -0.852 61.274 62.100 0.044 0.000 1.007 46 T CB 1.601 70.481 68.868 0.019 0.000 1.186 46 T HN 0.023 nan 8.240 nan 0.000 0.499 47 S N 3.272 118.980 115.700 0.013 0.000 2.516 47 S HA 0.060 4.529 4.470 -0.001 0.000 0.282 47 S C 1.332 175.897 174.600 -0.058 0.000 1.286 47 S CA -0.578 57.620 58.200 -0.004 0.000 1.066 47 S CB 0.935 64.134 63.200 -0.001 0.000 0.884 47 S HN 0.594 nan 8.310 nan 0.000 0.491 48 Q N 1.650 121.384 119.800 -0.110 0.000 2.083 48 Q HA -0.110 4.229 4.340 -0.001 0.000 0.198 48 Q C 2.577 178.500 176.000 -0.128 0.000 0.969 48 Q CA 1.478 57.167 55.803 -0.190 0.000 0.838 48 Q CB -0.981 27.547 28.738 -0.350 0.000 0.900 48 Q HN 1.047 nan 8.270 nan 0.000 0.436 49 C N -0.967 118.278 119.300 -0.091 0.000 2.413 49 C HA -0.036 4.424 4.460 -0.001 0.000 0.276 49 C C 2.663 177.615 174.990 -0.064 0.000 1.248 49 C CA 0.329 59.303 59.018 -0.074 0.000 1.742 49 C CB -1.371 26.339 27.740 -0.050 0.000 2.017 49 C HN 0.176 nan 8.230 nan 0.000 0.481 50 V N 1.714 121.599 119.914 -0.048 0.000 2.343 50 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 50 V C 3.016 179.083 176.094 -0.045 0.000 1.051 50 V CA 2.305 64.583 62.300 -0.038 0.000 1.036 50 V CB -0.742 31.067 31.823 -0.024 0.000 0.654 50 V HN 0.522 nan 8.190 nan 0.000 0.451 51 E N 0.438 120.604 120.200 -0.057 0.000 2.085 51 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 51 E C 2.169 178.732 176.600 -0.063 0.000 0.994 51 E CA 1.919 58.283 56.400 -0.060 0.000 0.801 51 E CB -0.429 29.225 29.700 -0.078 0.000 0.743 51 E HN 0.679 nan 8.360 nan 0.000 0.453 52 V N -1.579 118.291 119.914 -0.074 0.000 3.647 52 V HA 0.182 4.301 4.120 -0.001 0.000 0.279 52 V C 1.166 177.219 176.094 -0.069 0.000 1.314 52 V CA -0.468 61.788 62.300 -0.072 0.000 1.125 52 V CB -0.566 31.206 31.823 -0.086 0.000 0.907 52 V HN 0.086 nan 8.190 nan 0.000 0.434 53 C N 4.499 123.760 119.300 -0.065 0.000 2.651 53 C HA 0.385 4.844 4.460 -0.001 0.000 0.410 53 C C 0.264 175.225 174.990 -0.048 0.000 1.372 53 C CA -0.528 58.453 59.018 -0.063 0.000 1.707 53 C CB 0.606 28.315 27.740 -0.052 0.000 2.501 53 C HN 0.582 nan 8.230 nan 0.000 0.598 54 P HA -0.035 nan 4.420 nan 0.000 0.233 54 P C 0.614 177.898 177.300 -0.027 0.000 1.167 54 P CA 1.410 64.488 63.100 -0.037 0.000 0.770 54 P CB -0.127 31.550 31.700 -0.038 0.000 0.837 55 V N -4.690 115.209 119.914 -0.026 0.000 3.166 55 V HA 0.289 4.408 4.120 -0.001 0.000 0.332 55 V C -0.426 175.660 176.094 -0.014 0.000 1.434 55 V CA -0.527 61.763 62.300 -0.017 0.000 1.121 55 V CB -0.995 30.821 31.823 -0.012 0.000 1.062 55 V HN -0.067 nan 8.190 nan 0.000 0.489 56 D N 1.130 121.520 120.400 -0.017 0.000 2.740 56 D HA -0.229 4.410 4.640 -0.001 0.000 0.231 56 D C 0.829 177.125 176.300 -0.007 0.000 1.194 56 D CA 1.213 55.205 54.000 -0.013 0.000 0.673 56 D CB -1.355 39.439 40.800 -0.010 0.000 0.995 56 D HN 0.961 nan 8.370 nan 0.000 0.411 57 C N -1.118 118.178 119.300 -0.007 0.000 2.760 57 C HA 0.559 5.018 4.460 -0.001 0.000 0.293 57 C C 0.724 175.718 174.990 0.006 0.000 1.383 57 C CA -0.841 58.178 59.018 0.002 0.000 1.771 57 C CB -0.860 26.883 27.740 0.006 0.000 2.353 57 C HN 0.359 nan 8.230 nan 0.000 0.578 58 I N 2.759 123.329 120.570 0.001 0.000 2.378 58 I HA 0.608 4.777 4.170 -0.001 0.000 0.291 58 I C -0.006 176.117 176.117 0.010 0.000 0.992 58 I CA -0.542 60.762 61.300 0.007 0.000 1.154 58 I CB 1.347 39.346 38.000 -0.001 0.000 1.315 58 I HN 0.375 nan 8.210 nan 0.000 0.448 59 I N 2.254 122.834 120.570 0.017 0.000 3.466 59 I HA 0.542 4.711 4.170 -0.001 0.000 0.311 59 I C -0.672 175.460 176.117 0.025 0.000 1.155 59 I CA -1.367 59.944 61.300 0.017 0.000 0.959 59 I CB 1.356 39.366 38.000 0.017 0.000 1.332 59 I HN 0.226 nan 8.210 nan 0.000 0.483 60 K N 1.695 122.110 120.400 0.025 0.000 2.382 60 K HA 0.105 4.425 4.320 -0.001 0.000 0.275 60 K C -0.854 175.771 176.600 0.042 0.000 1.009 60 K CA -0.106 56.201 56.287 0.034 0.000 0.970 60 K CB 0.444 32.963 32.500 0.030 0.000 0.934 60 K HN 0.578 nan 8.250 nan 0.000 0.479 61 D N 3.857 124.294 120.400 0.061 0.000 2.396 61 D HA 0.112 4.751 4.640 -0.001 0.000 0.225 61 D C -1.517 174.821 176.300 0.064 0.000 1.121 61 D CA -2.291 51.756 54.000 0.079 0.000 0.853 61 D CB 1.211 42.093 40.800 0.138 0.000 1.043 61 D HN 0.133 nan 8.370 nan 0.000 0.500 62 P HA -0.135 nan 4.420 nan 0.000 0.220 62 P C 1.076 178.357 177.300 -0.031 0.000 1.148 62 P CA 0.754 63.857 63.100 0.005 0.000 0.803 62 P CB 0.135 31.836 31.700 0.002 0.000 0.782 63 S N -1.930 113.731 115.700 -0.065 0.000 2.603 63 S HA -0.055 4.414 4.470 -0.001 0.000 0.220 63 S C 0.376 174.673 174.600 -0.504 0.000 0.967 63 S CA -0.024 58.047 58.200 -0.215 0.000 0.920 63 S CB -1.085 62.002 63.200 -0.189 0.000 0.773 63 S HN 0.254 nan 8.310 nan 0.000 0.529 64 H N 0.728 119.806 119.070 0.013 0.000 2.490 64 H HA 0.421 4.976 4.556 -0.002 0.000 0.230 64 H C -1.132 174.206 175.328 0.017 0.000 1.417 64 H CA -0.401 55.657 56.048 0.016 0.000 1.449 64 H CB 0.476 30.249 29.762 0.018 0.000 1.649 64 H HN 0.369 nan 8.280 nan 0.000 0.519 65 E N 1.910 122.151 120.200 0.069 0.000 2.130 65 E HA 0.192 4.541 4.350 -0.001 0.000 0.284 65 E C -0.560 176.076 176.600 0.060 0.000 1.018 65 E CA -0.281 56.151 56.400 0.053 0.000 0.817 65 E CB 0.836 30.549 29.700 0.023 0.000 1.078 65 E HN 0.535 nan 8.360 nan 0.000 0.396 66 E N 1.854 122.092 120.200 0.063 0.000 2.288 66 E HA 0.255 4.605 4.350 -0.001 0.000 0.268 66 E C -0.716 175.910 176.600 0.042 0.000 0.885 66 E CA -0.769 55.665 56.400 0.057 0.000 0.767 66 E CB 1.894 31.636 29.700 0.069 0.000 1.220 66 E HN 0.485 nan 8.360 nan 0.000 0.427 67 T N -1.263 113.312 114.554 0.035 0.000 2.847 67 T HA 0.177 4.526 4.350 -0.001 0.000 0.279 67 T C 1.051 175.767 174.700 0.027 0.000 0.984 67 T CA -0.739 61.378 62.100 0.027 0.000 0.988 67 T CB 1.140 70.022 68.868 0.023 0.000 1.040 67 T HN 0.444 nan 8.240 nan 0.000 0.528 68 E N 0.220 120.432 120.200 0.020 0.000 2.171 68 E HA -0.219 4.131 4.350 -0.001 0.000 0.197 68 E C 1.250 177.860 176.600 0.018 0.000 0.997 68 E CA 1.534 57.944 56.400 0.015 0.000 0.810 68 E CB -0.086 29.617 29.700 0.006 0.000 0.738 68 E HN 0.638 nan 8.360 nan 0.000 0.467 69 D N 0.029 120.441 120.400 0.021 0.000 2.162 69 D HA -0.077 4.562 4.640 -0.001 0.000 0.203 69 D C 1.522 177.843 176.300 0.035 0.000 0.967 69 D CA 0.768 54.783 54.000 0.024 0.000 0.840 69 D CB 0.105 40.916 40.800 0.020 0.000 0.972 69 D HN 0.169 nan 8.370 nan 0.000 0.482 70 E N -0.397 119.825 120.200 0.037 0.000 2.216 70 E HA -0.008 4.341 4.350 -0.001 0.000 0.192 70 E C 2.003 178.637 176.600 0.056 0.000 0.988 70 E CA 0.195 56.621 56.400 0.044 0.000 0.834 70 E CB 0.176 29.903 29.700 0.044 0.000 0.772 70 E HN 0.282 nan 8.360 nan 0.000 0.479 71 L N 0.377 121.634 121.223 0.057 0.000 2.072 71 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 71 L C 2.578 179.510 176.870 0.103 0.000 1.079 71 L CA 0.702 55.586 54.840 0.072 0.000 0.752 71 L CB -0.257 41.835 42.059 0.056 0.000 0.906 71 L HN 0.024 nan 8.230 nan 0.000 0.436 72 R N 0.938 121.485 120.500 0.079 0.000 2.080 72 R HA -0.152 4.187 4.340 -0.001 0.000 0.236 72 R C 2.242 178.639 176.300 0.161 0.000 1.137 72 R CA 1.961 58.123 56.100 0.103 0.000 0.943 72 R CB -0.889 29.441 30.300 0.050 0.000 0.846 72 R HN 0.315 nan 8.270 nan 0.000 0.431 73 A N 0.616 123.493 122.820 0.096 0.000 1.908 73 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 73 A C 2.180 179.805 177.584 0.069 0.000 1.181 73 A CA 1.891 53.971 52.037 0.071 0.000 0.627 73 A CB -0.608 18.420 19.000 0.046 0.000 0.818 73 A HN 0.435 nan 8.150 nan 0.000 0.445 74 K N -1.647 118.802 120.400 0.082 0.000 2.057 74 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 74 K C 1.958 178.609 176.600 0.084 0.000 1.049 74 K CA 1.724 58.054 56.287 0.070 0.000 0.931 74 K CB -0.405 32.140 32.500 0.075 0.000 0.714 74 K HN 0.561 nan 8.250 nan 0.000 0.440 75 Y N 1.909 122.222 120.300 0.021 0.000 2.165 75 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 75 Y C 1.663 177.561 175.900 -0.002 0.000 1.155 75 Y CA 2.064 60.177 58.100 0.022 0.000 1.164 75 Y CB -0.188 38.268 38.460 -0.006 0.000 0.978 75 Y HN 0.189 nan 8.280 nan 0.000 0.513 76 E N -0.051 120.055 120.200 -0.157 0.000 2.077 76 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 76 E C 2.274 178.774 176.600 -0.167 0.000 0.989 76 E CA 1.464 57.736 56.400 -0.213 0.000 0.800 76 E CB -0.141 29.543 29.700 -0.028 0.000 0.746 76 E HN 0.519 nan 8.360 nan 0.000 0.452 77 R N 0.219 120.669 120.500 -0.084 0.000 2.090 77 R HA -0.035 4.305 4.340 -0.001 0.000 0.228 77 R C 2.336 178.589 176.300 -0.079 0.000 1.110 77 R CA 0.874 56.937 56.100 -0.063 0.000 0.973 77 R CB -0.174 30.110 30.300 -0.026 0.000 0.869 77 R HN 0.179 nan 8.270 nan 0.000 0.440 78 I N 0.141 120.660 120.570 -0.086 0.000 2.315 78 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 78 I C 2.465 178.519 176.117 -0.105 0.000 1.117 78 I CA 1.686 62.947 61.300 -0.065 0.000 1.404 78 I CB -0.234 37.760 38.000 -0.010 0.000 1.071 78 I HN 0.338 nan 8.210 nan 0.000 0.419 79 T N -2.590 111.828 114.554 -0.227 0.000 3.071 79 T HA 0.547 4.897 4.350 -0.001 0.000 0.239 79 T C 0.891 175.470 174.700 -0.202 0.000 0.997 79 T CA 0.392 62.355 62.100 -0.228 0.000 1.134 79 T CB 0.592 69.232 68.868 -0.380 0.000 0.928 79 T HN 0.467 nan 8.240 nan 0.000 0.453 80 G N 0.000 108.654 108.800 -0.244 0.000 5.446 80 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 80 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 80 G CA 0.000 45.006 45.100 -0.157 0.000 0.502 80 G HN 0.000 nan 8.290 nan 0.000 0.925