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 3lvj_1_C DATA FIRST_RESID 4 DATA SEQUENCE LFSSPDHTLD ALGLRCPEPV MMVRKTVRNM QPGETLLIIA DDPATTRDIP DATA SEQUENCE GFCTFMEHEL VAKETDGLPY RYLIRKG 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 4 L HA 0.000 nan 4.340 nan 0.000 0.000 4 L C 0.000 176.670 176.870 -0.333 0.000 0.000 4 L CA 0.000 54.725 54.840 -0.192 0.000 0.000 4 L CB 0.000 41.885 42.059 -0.289 0.000 0.000 5 F N -0.381 119.572 119.950 0.007 0.000 2.647 5 F HA 0.159 4.684 4.527 -0.002 0.000 0.300 5 F C 2.060 177.864 175.800 0.008 0.000 1.106 5 F CA 0.652 58.658 58.000 0.010 0.000 1.313 5 F CB 0.424 39.428 39.000 0.006 0.000 1.007 5 F HN 0.043 nan 8.300 nan 0.000 0.536 6 S N -1.604 114.165 115.700 0.116 0.000 2.406 6 S HA -0.013 4.456 4.470 -0.002 0.000 0.224 6 S C 1.113 175.742 174.600 0.048 0.000 1.030 6 S CA 0.552 58.798 58.200 0.076 0.000 0.958 6 S CB -0.257 62.970 63.200 0.046 0.000 0.811 6 S HN 0.071 nan 8.310 nan 0.000 0.489 7 S N 3.581 119.297 115.700 0.027 0.000 2.257 7 S HA 0.415 4.884 4.470 -0.002 0.000 0.191 7 S C -2.689 171.915 174.600 0.006 0.000 1.386 7 S CA -1.051 57.154 58.200 0.009 0.000 1.233 7 S CB 0.769 63.965 63.200 -0.006 0.000 1.138 7 S HN 0.524 nan 8.310 nan 0.000 0.483 8 P HA 0.384 nan 4.420 nan 0.000 0.292 8 P C -0.071 177.211 177.300 -0.029 0.000 1.287 8 P CA -0.385 62.732 63.100 0.028 0.000 0.800 8 P CB 1.177 32.925 31.700 0.082 0.000 0.945 9 D N 0.647 120.996 120.400 -0.084 0.000 2.117 9 D HA -0.078 4.561 4.640 -0.002 0.000 0.198 9 D C 0.410 176.428 176.300 -0.470 0.000 0.982 9 D CA 1.564 55.395 54.000 -0.282 0.000 0.828 9 D CB 0.161 40.764 40.800 -0.329 0.000 0.967 9 D HN 0.550 nan 8.370 nan 0.000 0.464 10 H N -0.745 118.353 119.070 0.047 0.000 2.747 10 H HA 0.437 4.993 4.556 -0.001 0.000 0.371 10 H C -0.286 175.074 175.328 0.053 0.000 1.161 10 H CA -0.269 55.806 56.048 0.045 0.000 1.167 10 H CB 1.958 31.746 29.762 0.043 0.000 1.732 10 H HN -0.204 nan 8.280 nan 0.000 0.544 11 T N 2.018 116.676 114.554 0.174 0.000 2.908 11 T HA 0.411 4.760 4.350 -0.002 0.000 0.290 11 T C -0.682 174.074 174.700 0.092 0.000 1.034 11 T CA -0.721 61.448 62.100 0.116 0.000 1.010 11 T CB 1.735 70.652 68.868 0.082 0.000 1.068 11 T HN 0.246 nan 8.240 nan 0.000 0.481 12 L N 2.732 124.000 121.223 0.074 0.000 2.457 12 L HA 0.500 4.839 4.340 -0.002 0.000 0.266 12 L C -1.226 175.668 176.870 0.040 0.000 0.979 12 L CA -0.628 54.239 54.840 0.046 0.000 0.857 12 L CB 1.477 43.554 42.059 0.030 0.000 1.213 12 L HN 0.556 nan 8.230 nan 0.000 0.418 13 D N 4.178 124.594 120.400 0.027 0.000 2.402 13 D HA 0.417 5.055 4.640 -0.002 0.000 0.235 13 D C 0.600 176.909 176.300 0.015 0.000 1.226 13 D CA 0.532 54.545 54.000 0.020 0.000 0.918 13 D CB 1.359 42.166 40.800 0.012 0.000 1.043 13 D HN 0.636 nan 8.370 nan 0.000 0.506 14 A N 4.698 127.532 122.820 0.024 0.000 2.423 14 A HA 0.213 4.532 4.320 -0.002 0.000 0.246 14 A C 0.843 178.441 177.584 0.022 0.000 1.278 14 A CA -0.416 51.632 52.037 0.019 0.000 0.903 14 A CB -0.276 18.737 19.000 0.023 0.000 0.997 14 A HN 0.587 nan 8.150 nan 0.000 0.510 15 L N -0.373 120.859 121.223 0.014 0.000 2.525 15 L HA 0.283 4.622 4.340 -0.002 0.000 0.278 15 L C 1.639 178.510 176.870 0.000 0.000 1.218 15 L CA 1.302 56.143 54.840 0.002 0.000 0.878 15 L CB 0.418 42.469 42.059 -0.013 0.000 1.127 15 L HN 0.605 nan 8.230 nan 0.000 0.492 16 G N 2.799 111.599 108.800 -0.000 0.000 2.253 16 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.251 16 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.251 16 G C 0.180 175.083 174.900 0.005 0.000 0.998 16 G CA -0.231 44.869 45.100 -0.001 0.000 0.621 16 G HN 0.408 nan 8.290 nan 0.000 0.524 17 L N 1.115 122.343 121.223 0.009 0.000 2.371 17 L HA 0.621 4.959 4.340 -0.002 0.000 0.272 17 L C 0.649 177.528 176.870 0.015 0.000 1.124 17 L CA -0.625 54.219 54.840 0.007 0.000 0.816 17 L CB 0.772 42.832 42.059 0.001 0.000 1.129 17 L HN 0.055 nan 8.230 nan 0.000 0.448 18 R N 1.109 121.614 120.500 0.009 0.000 2.740 18 R HA 0.270 4.609 4.340 -0.002 0.000 0.282 18 R C -0.867 175.435 176.300 0.003 0.000 0.969 18 R CA -0.823 55.285 56.100 0.013 0.000 0.918 18 R CB 1.697 32.005 30.300 0.014 0.000 1.175 18 R HN 0.711 nan 8.270 nan 0.000 0.464 19 C N 4.591 123.893 119.300 0.003 0.000 2.348 19 C HA -0.007 4.452 4.460 -0.002 0.000 0.391 19 C C -0.579 174.406 174.990 -0.008 0.000 1.463 19 C CA -0.630 58.384 59.018 -0.007 0.000 1.550 19 C CB -0.097 27.641 27.740 -0.004 0.000 2.539 19 C HN 0.596 nan 8.230 nan 0.000 0.588 20 P HA 0.117 nan 4.420 nan 0.000 0.261 20 P C 0.842 178.124 177.300 -0.030 0.000 1.352 20 P CA 0.485 63.572 63.100 -0.021 0.000 0.891 20 P CB 0.017 31.706 31.700 -0.019 0.000 1.383 21 E N 1.009 121.194 120.200 -0.026 0.000 2.051 21 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 21 E C -0.683 175.888 176.600 -0.048 0.000 0.991 21 E CA 1.434 57.815 56.400 -0.031 0.000 0.799 21 E CB -1.438 28.250 29.700 -0.020 0.000 0.748 21 E HN 0.358 nan 8.360 nan 0.000 0.449 22 P HA -0.175 nan 4.420 nan 0.000 0.214 22 P C 1.563 178.785 177.300 -0.131 0.000 1.163 22 P CA 1.136 64.193 63.100 -0.071 0.000 0.889 22 P CB 0.012 31.678 31.700 -0.057 0.000 0.790 23 V N -1.330 118.500 119.914 -0.142 0.000 2.515 23 V HA -0.236 3.882 4.120 -0.002 0.000 0.250 23 V C 2.428 178.412 176.094 -0.183 0.000 1.058 23 V CA 1.681 63.855 62.300 -0.210 0.000 1.064 23 V CB -1.133 30.611 31.823 -0.131 0.000 0.675 23 V HN 0.093 nan 8.190 nan 0.000 0.461 24 M N -1.269 118.268 119.600 -0.105 0.000 2.065 24 M HA -0.219 4.260 4.480 -0.002 0.000 0.259 24 M C 2.331 178.576 176.300 -0.091 0.000 1.069 24 M CA 1.869 57.124 55.300 -0.075 0.000 1.110 24 M CB -0.428 32.144 32.600 -0.047 0.000 1.328 24 M HN 0.244 nan 8.290 nan 0.000 0.405 25 M N -0.404 119.140 119.600 -0.094 0.000 2.159 25 M HA -0.125 4.354 4.480 -0.002 0.000 0.263 25 M C 2.225 178.449 176.300 -0.128 0.000 1.063 25 M CA 1.339 56.587 55.300 -0.087 0.000 1.110 25 M CB -1.213 31.347 32.600 -0.067 0.000 1.374 25 M HN 0.158 nan 8.290 nan 0.000 0.411 26 V N 0.157 119.941 119.914 -0.216 0.000 2.295 26 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 26 V C 2.533 178.433 176.094 -0.322 0.000 1.049 26 V CA 1.591 63.687 62.300 -0.340 0.000 1.024 26 V CB -0.630 30.817 31.823 -0.627 0.000 0.648 26 V HN 0.432 nan 8.190 nan 0.000 0.447 27 R N 0.020 120.349 120.500 -0.284 0.000 2.094 27 R HA -0.225 4.114 4.340 -0.002 0.000 0.239 27 R C 2.507 178.801 176.300 -0.011 0.000 1.137 27 R CA 1.851 57.917 56.100 -0.057 0.000 0.943 27 R CB -0.450 29.858 30.300 0.013 0.000 0.850 27 R HN 0.398 nan 8.270 nan 0.000 0.433 28 K N 0.165 120.542 120.400 -0.038 0.000 2.057 28 K HA -0.104 4.214 4.320 -0.002 0.000 0.207 28 K C 1.830 178.413 176.600 -0.028 0.000 1.049 28 K CA 1.710 57.983 56.287 -0.022 0.000 0.931 28 K CB 0.032 32.514 32.500 -0.029 0.000 0.714 28 K HN 0.155 nan 8.250 nan 0.000 0.440 29 T N 0.751 115.276 114.554 -0.049 0.000 2.812 29 T HA -0.070 4.278 4.350 -0.002 0.000 0.264 29 T C 1.854 176.534 174.700 -0.033 0.000 1.042 29 T CA 1.077 63.142 62.100 -0.059 0.000 1.140 29 T CB -0.037 68.793 68.868 -0.063 0.000 0.870 29 T HN -0.022 nan 8.240 nan 0.000 0.445 30 V N 1.193 121.118 119.914 0.020 0.000 2.626 30 V HA -0.076 4.043 4.120 -0.002 0.000 0.252 30 V C 2.517 178.685 176.094 0.123 0.000 1.067 30 V CA 1.393 63.765 62.300 0.120 0.000 1.081 30 V CB -0.574 31.393 31.823 0.240 0.000 0.686 30 V HN 0.292 nan 8.190 nan 0.000 0.468 31 R N 0.460 121.006 120.500 0.077 0.000 2.119 31 R HA -0.005 4.334 4.340 -0.002 0.000 0.222 31 R C 1.562 177.882 176.300 0.033 0.000 1.088 31 R CA 1.285 57.424 56.100 0.066 0.000 0.984 31 R CB -0.099 30.230 30.300 0.048 0.000 0.884 31 R HN 0.653 nan 8.270 nan 0.000 0.447 32 N N -0.728 117.970 118.700 -0.002 0.000 2.313 32 N HA 0.106 4.845 4.740 -0.002 0.000 0.207 32 N C -0.511 174.967 175.510 -0.053 0.000 1.141 32 N CA -0.171 52.861 53.050 -0.029 0.000 0.830 32 N CB 0.497 38.951 38.487 -0.055 0.000 1.008 32 N HN 0.048 nan 8.380 nan 0.000 0.481 33 M N 0.721 120.311 119.600 -0.016 0.000 2.537 33 M HA 0.243 4.722 4.480 -0.002 0.000 0.324 33 M C -0.164 176.176 176.300 0.067 0.000 1.187 33 M CA -0.782 54.529 55.300 0.018 0.000 0.993 33 M CB 1.560 34.194 32.600 0.057 0.000 1.666 33 M HN 0.004 nan 8.290 nan 0.000 0.461 34 Q N 1.339 121.195 119.800 0.095 0.000 2.299 34 Q HA 0.325 4.664 4.340 -0.002 0.000 0.246 34 Q C -2.371 173.664 176.000 0.057 0.000 0.935 34 Q CA -1.818 54.026 55.803 0.069 0.000 0.887 34 Q CB 0.005 28.785 28.738 0.069 0.000 1.223 34 Q HN 0.263 nan 8.270 nan 0.000 0.439 35 P HA 0.047 nan 4.420 nan 0.000 0.264 35 P C 0.499 177.800 177.300 0.001 0.000 1.236 35 P CA 0.812 63.912 63.100 -0.001 0.000 0.811 35 P CB 0.058 31.748 31.700 -0.016 0.000 0.840 36 G N 2.350 111.153 108.800 0.004 0.000 2.421 36 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.188 36 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.188 36 G C 0.123 175.039 174.900 0.028 0.000 1.001 36 G CA -0.482 44.621 45.100 0.006 0.000 0.693 36 G HN 0.471 nan 8.290 nan 0.000 0.479 37 E N 1.269 121.504 120.200 0.058 0.000 2.392 37 E HA 0.485 4.834 4.350 -0.002 0.000 0.256 37 E C 0.415 177.075 176.600 0.100 0.000 1.145 37 E CA 0.693 57.142 56.400 0.081 0.000 0.929 37 E CB 0.605 30.397 29.700 0.154 0.000 0.998 37 E HN 0.387 nan 8.360 nan 0.000 0.442 38 T N -0.494 114.114 114.554 0.091 0.000 2.912 38 T HA 0.592 4.941 4.350 -0.002 0.000 0.288 38 T C -0.835 173.954 174.700 0.149 0.000 1.030 38 T CA -0.958 61.203 62.100 0.102 0.000 1.020 38 T CB 1.215 70.116 68.868 0.054 0.000 1.056 38 T HN 0.200 nan 8.240 nan 0.000 0.480 39 L N 2.477 123.797 121.223 0.162 0.000 2.406 39 L HA 0.657 4.996 4.340 -0.002 0.000 0.272 39 L C -1.355 175.619 176.870 0.173 0.000 0.980 39 L CA -1.159 53.788 54.840 0.177 0.000 0.831 39 L CB 1.649 43.806 42.059 0.164 0.000 1.253 39 L HN 0.773 nan 8.230 nan 0.000 0.406 40 L N 6.677 128.002 121.223 0.170 0.000 2.278 40 L HA 0.549 4.888 4.340 -0.002 0.000 0.287 40 L C -0.898 176.069 176.870 0.163 0.000 1.072 40 L CA 0.361 55.317 54.840 0.194 0.000 0.819 40 L CB 0.316 42.481 42.059 0.177 0.000 1.176 40 L HN 0.558 nan 8.230 nan 0.000 0.435 41 I N 6.820 127.511 120.570 0.202 0.000 2.330 41 I HA 0.348 4.516 4.170 -0.002 0.000 0.289 41 I C -0.370 175.867 176.117 0.201 0.000 1.001 41 I CA -0.309 61.100 61.300 0.182 0.000 1.193 41 I CB 1.139 39.250 38.000 0.186 0.000 1.345 41 I HN 0.497 nan 8.210 nan 0.000 0.461 42 I N 6.233 126.876 120.570 0.121 0.000 2.312 42 I HA 0.665 4.834 4.170 -0.002 0.000 0.290 42 I C 0.209 176.389 176.117 0.105 0.000 1.008 42 I CA -0.091 61.261 61.300 0.087 0.000 1.226 42 I CB 1.360 39.373 38.000 0.022 0.000 1.371 42 I HN 0.667 nan 8.210 nan 0.000 0.468 43 A N 4.430 127.348 122.820 0.163 0.000 2.569 43 A HA 0.714 5.033 4.320 -0.002 0.000 0.290 43 A C -0.865 176.786 177.584 0.112 0.000 1.136 43 A CA -0.549 51.589 52.037 0.169 0.000 0.710 43 A CB 1.500 20.649 19.000 0.249 0.000 1.303 43 A HN 0.718 nan 8.150 nan 0.000 0.413 44 D N -0.767 119.677 120.400 0.073 0.000 2.556 44 D HA 0.145 4.784 4.640 -0.002 0.000 0.237 44 D C -0.527 175.854 176.300 0.135 0.000 1.296 44 D CA 0.003 53.960 54.000 -0.073 0.000 0.807 44 D CB 0.139 40.863 40.800 -0.127 0.000 1.084 44 D HN 0.296 nan 8.370 nan 0.000 0.510 45 D N 2.139 122.682 120.400 0.237 0.000 2.336 45 D HA 0.116 4.755 4.640 -0.002 0.000 0.249 45 D C -1.141 175.342 176.300 0.305 0.000 1.213 45 D CA -2.086 52.037 54.000 0.205 0.000 0.870 45 D CB 1.748 42.614 40.800 0.110 0.000 1.076 45 D HN -0.115 nan 8.370 nan 0.000 0.483 46 P HA -0.192 nan 4.420 nan 0.000 0.218 46 P C 0.972 178.293 177.300 0.034 0.000 1.146 46 P CA 0.960 64.175 63.100 0.193 0.000 0.813 46 P CB 0.117 31.908 31.700 0.152 0.000 0.778 47 A N 0.282 123.127 122.820 0.042 0.000 2.070 47 A HA -0.132 4.187 4.320 -0.002 0.000 0.220 47 A C 2.221 179.785 177.584 -0.034 0.000 1.159 47 A CA 2.132 54.171 52.037 0.004 0.000 0.656 47 A CB -1.810 17.196 19.000 0.009 0.000 0.800 47 A HN 0.396 nan 8.150 nan 0.000 0.453 48 T N -2.182 112.346 114.554 -0.042 0.000 2.962 48 T HA -0.152 4.197 4.350 -0.002 0.000 0.270 48 T C 1.790 176.382 174.700 -0.179 0.000 1.088 48 T CA 1.901 63.919 62.100 -0.137 0.000 1.127 48 T CB -1.223 67.582 68.868 -0.104 0.000 0.883 48 T HN 0.637 nan 8.240 nan 0.000 0.493 49 T N -0.110 114.378 114.554 -0.109 0.000 2.881 49 T HA -0.000 4.349 4.350 -0.002 0.000 0.270 49 T C 2.064 176.754 174.700 -0.017 0.000 1.068 49 T CA 0.694 62.767 62.100 -0.045 0.000 1.131 49 T CB -0.263 68.517 68.868 -0.147 0.000 0.871 49 T HN 0.458 nan 8.240 nan 0.000 0.479 50 R N 0.332 120.812 120.500 -0.033 0.000 2.142 50 R HA 0.172 4.510 4.340 -0.002 0.000 0.204 50 R C 2.135 178.436 176.300 0.002 0.000 1.059 50 R CA 0.776 56.875 56.100 -0.001 0.000 1.055 50 R CB 0.057 30.362 30.300 0.009 0.000 0.976 50 R HN 0.292 nan 8.270 nan 0.000 0.483 51 D N 0.995 121.375 120.400 -0.033 0.000 2.117 51 D HA -0.090 4.549 4.640 -0.002 0.000 0.198 51 D C 1.871 178.161 176.300 -0.017 0.000 0.982 51 D CA 1.105 55.094 54.000 -0.017 0.000 0.828 51 D CB 0.027 40.797 40.800 -0.050 0.000 0.967 51 D HN 0.150 nan 8.370 nan 0.000 0.464 52 I N 1.527 122.004 120.570 -0.156 0.000 2.252 52 I HA -0.146 4.023 4.170 -0.002 0.000 0.245 52 I C -0.654 175.471 176.117 0.014 0.000 1.102 52 I CA 0.960 62.149 61.300 -0.185 0.000 1.385 52 I CB -1.259 36.359 38.000 -0.637 0.000 1.064 52 I HN 0.037 nan 8.210 nan 0.000 0.414 53 P HA -0.086 nan 4.420 nan 0.000 0.219 53 P C 1.606 178.943 177.300 0.062 0.000 1.150 53 P CA 1.623 64.760 63.100 0.060 0.000 0.814 53 P CB -0.190 31.543 31.700 0.055 0.000 0.787 54 G N -0.150 108.711 108.800 0.102 0.000 2.408 54 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.217 54 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.217 54 G C 1.366 176.414 174.900 0.246 0.000 1.150 54 G CA 0.247 45.464 45.100 0.196 0.000 0.776 54 G HN 0.216 nan 8.290 nan 0.000 0.542 55 F N 1.203 121.183 119.950 0.050 0.000 2.216 55 F HA -0.125 4.400 4.527 -0.002 0.000 0.300 55 F C 2.450 178.243 175.800 -0.012 0.000 1.085 55 F CA 1.303 59.307 58.000 0.007 0.000 1.326 55 F CB -0.193 38.766 39.000 -0.069 0.000 1.027 55 F HN 0.193 nan 8.300 nan 0.000 0.497 56 C N -0.331 118.964 119.300 -0.009 0.000 2.486 56 C HA -0.070 4.389 4.460 -0.002 0.000 0.279 56 C C 2.675 177.592 174.990 -0.122 0.000 1.302 56 C CA 1.409 60.387 59.018 -0.066 0.000 1.720 56 C CB -1.229 26.555 27.740 0.073 0.000 2.030 56 C HN 0.517 nan 8.230 nan 0.000 0.490 57 T N 1.282 115.740 114.554 -0.159 0.000 2.701 57 T HA -0.087 4.262 4.350 -0.002 0.000 0.263 57 T C 1.218 175.697 174.700 -0.369 0.000 1.040 57 T CA 1.632 63.538 62.100 -0.324 0.000 1.147 57 T CB -0.352 68.187 68.868 -0.547 0.000 0.865 57 T HN 0.426 nan 8.240 nan 0.000 0.426 58 F N 0.225 120.121 119.950 -0.089 0.000 2.743 58 F HA 0.291 4.818 4.527 -0.001 0.000 0.297 58 F C 1.682 177.401 175.800 -0.136 0.000 1.131 58 F CA 0.331 58.278 58.000 -0.089 0.000 1.426 58 F CB -0.091 38.869 39.000 -0.066 0.000 1.116 58 F HN 0.056 nan 8.300 nan 0.000 0.583 59 M N -0.583 118.952 119.600 -0.108 0.000 2.496 59 M HA 0.166 4.645 4.480 -0.002 0.000 0.330 59 M C -0.102 176.177 176.300 -0.034 0.000 1.133 59 M CA 0.065 55.239 55.300 -0.210 0.000 0.964 59 M CB -0.531 31.670 32.600 -0.665 0.000 1.401 59 M HN -0.077 nan 8.290 nan 0.000 0.520 60 E N 1.069 121.261 120.200 -0.013 0.000 2.320 60 E HA -0.200 4.149 4.350 -0.002 0.000 0.234 60 E C -0.797 175.854 176.600 0.086 0.000 1.183 60 E CA 0.805 57.220 56.400 0.024 0.000 0.713 60 E CB -1.328 28.375 29.700 0.005 0.000 1.226 60 E HN 0.502 nan 8.360 nan 0.000 0.382 61 H N -1.039 117.937 119.070 -0.155 0.000 2.771 61 H HA 0.690 5.246 4.556 -0.001 0.000 0.367 61 H C 0.436 175.741 175.328 -0.039 0.000 1.172 61 H CA 0.110 56.105 56.048 -0.088 0.000 1.186 61 H CB 1.323 31.027 29.762 -0.097 0.000 1.790 61 H HN 0.150 nan 8.280 nan 0.000 0.556 62 E N 1.358 121.614 120.200 0.094 0.000 2.133 62 E HA 0.464 4.812 4.350 -0.002 0.000 0.274 62 E C -1.082 175.576 176.600 0.097 0.000 0.930 62 E CA -0.975 55.460 56.400 0.058 0.000 0.770 62 E CB 1.067 30.775 29.700 0.014 0.000 1.104 62 E HN 0.470 nan 8.360 nan 0.000 0.403 63 L N 4.743 126.018 121.223 0.087 0.000 2.312 63 L HA 0.285 4.624 4.340 -0.002 0.000 0.287 63 L C 0.949 177.860 176.870 0.068 0.000 1.091 63 L CA 0.063 54.968 54.840 0.109 0.000 0.846 63 L CB 0.647 42.777 42.059 0.119 0.000 1.219 63 L HN 0.481 nan 8.230 nan 0.000 0.439 64 V N 4.468 124.413 119.914 0.052 0.000 2.244 64 V HA 0.127 4.246 4.120 -0.002 0.000 0.244 64 V C 1.045 177.113 176.094 -0.043 0.000 1.042 64 V CA 1.422 63.715 62.300 -0.011 0.000 1.006 64 V CB -0.782 31.014 31.823 -0.045 0.000 0.641 64 V HN 0.913 nan 8.190 nan 0.000 0.446 65 A N 0.044 122.838 122.820 -0.043 0.000 2.540 65 A HA 0.661 4.980 4.320 -0.002 0.000 0.297 65 A C -0.777 176.880 177.584 0.121 0.000 1.056 65 A CA -0.802 51.200 52.037 -0.060 0.000 0.700 65 A CB 1.351 20.148 19.000 -0.339 0.000 1.280 65 A HN 0.392 nan 8.150 nan 0.000 0.398 66 K N 1.252 121.741 120.400 0.148 0.000 2.281 66 K HA 0.831 5.149 4.320 -0.002 0.000 0.242 66 K C -0.991 175.644 176.600 0.059 0.000 0.971 66 K CA -0.697 55.640 56.287 0.082 0.000 0.834 66 K CB 2.507 35.048 32.500 0.069 0.000 1.181 66 K HN 0.509 nan 8.250 nan 0.000 0.435 67 E N 1.462 121.573 120.200 -0.149 0.000 2.325 67 E HA 0.118 4.467 4.350 -0.002 0.000 0.248 67 E C -0.839 175.699 176.600 -0.104 0.000 0.912 67 E CA -0.446 55.894 56.400 -0.100 0.000 0.782 67 E CB 1.797 31.395 29.700 -0.169 0.000 1.264 67 E HN 0.848 nan 8.360 nan 0.000 0.417 68 T N -1.586 112.954 114.554 -0.022 0.000 3.170 68 T HA 0.025 4.374 4.350 -0.002 0.000 0.288 68 T C 0.296 175.090 174.700 0.157 0.000 0.992 68 T CA -0.534 61.596 62.100 0.049 0.000 0.909 68 T CB -0.062 68.722 68.868 -0.140 0.000 1.133 68 T HN 0.252 nan 8.240 nan 0.000 0.530 69 D N 1.156 121.618 120.400 0.103 0.000 2.889 69 D HA 0.502 5.141 4.640 -0.002 0.000 0.243 69 D C 0.763 177.102 176.300 0.067 0.000 1.270 69 D CA -0.497 53.551 54.000 0.079 0.000 0.838 69 D CB -0.094 40.730 40.800 0.040 0.000 1.040 69 D HN 0.646 nan 8.370 nan 0.000 0.480 70 G N -0.780 108.079 108.800 0.098 0.000 2.350 70 G HA2 0.282 4.241 3.960 -0.002 0.000 0.304 70 G HA3 0.282 4.241 3.960 -0.002 0.000 0.304 70 G C -1.917 172.899 174.900 -0.140 0.000 1.421 70 G CA -1.132 43.964 45.100 -0.007 0.000 0.934 70 G HN 0.169 nan 8.290 nan 0.000 0.632 71 L N 1.823 122.918 121.223 -0.213 0.000 2.329 71 L HA 0.627 4.966 4.340 -0.002 0.000 0.279 71 L C -1.378 175.360 176.870 -0.220 0.000 1.014 71 L CA -1.576 53.057 54.840 -0.346 0.000 0.814 71 L CB 1.961 43.829 42.059 -0.318 0.000 1.257 71 L HN 0.578 nan 8.230 nan 0.000 0.424 72 P HA 0.324 nan 4.420 nan 0.000 0.281 72 P C -1.208 175.920 177.300 -0.285 0.000 1.264 72 P CA -0.535 62.373 63.100 -0.319 0.000 0.824 72 P CB 0.683 32.275 31.700 -0.181 0.000 1.092 73 Y N 0.090 120.345 120.300 -0.075 0.000 2.296 73 Y HA 0.396 4.945 4.550 -0.003 0.000 0.343 73 Y C 1.339 177.093 175.900 -0.244 0.000 1.292 73 Y CA 0.034 58.031 58.100 -0.171 0.000 1.490 73 Y CB 0.472 38.877 38.460 -0.092 0.000 1.359 73 Y HN 0.242 nan 8.280 nan 0.000 0.599 74 R N 0.365 120.686 120.500 -0.299 0.000 2.548 74 R HA 0.454 4.793 4.340 -0.002 0.000 0.280 74 R C -2.201 173.886 176.300 -0.355 0.000 1.061 74 R CA -0.820 55.099 56.100 -0.301 0.000 0.915 74 R CB 1.536 31.491 30.300 -0.575 0.000 1.210 74 R HN 0.581 nan 8.270 nan 0.000 0.442 75 Y N 2.354 122.783 120.300 0.214 0.000 2.346 75 Y HA 0.359 4.908 4.550 -0.001 0.000 0.332 75 Y C -0.430 175.632 175.900 0.269 0.000 0.985 75 Y CA -0.711 57.535 58.100 0.243 0.000 1.112 75 Y CB 1.789 40.331 38.460 0.136 0.000 1.170 75 Y HN 0.272 nan 8.280 nan 0.000 0.447 76 L N 5.473 126.922 121.223 0.377 0.000 2.257 76 L HA 0.483 4.822 4.340 -0.002 0.000 0.290 76 L C -1.128 175.844 176.870 0.171 0.000 1.044 76 L CA -0.547 54.420 54.840 0.212 0.000 0.810 76 L CB 0.405 42.457 42.059 -0.012 0.000 1.193 76 L HN 0.577 nan 8.230 nan 0.000 0.425 77 I N 3.804 124.482 120.570 0.179 0.000 2.441 77 I HA 0.456 4.624 4.170 -0.002 0.000 0.295 77 I C 0.532 176.744 176.117 0.159 0.000 0.994 77 I CA -0.365 61.047 61.300 0.186 0.000 1.144 77 I CB 1.703 39.841 38.000 0.229 0.000 1.314 77 I HN 0.565 nan 8.210 nan 0.000 0.445 78 R N 4.848 125.431 120.500 0.139 0.000 2.360 78 R HA 0.391 4.730 4.340 -0.002 0.000 0.318 78 R C -0.117 176.232 176.300 0.082 0.000 0.950 78 R CA -0.971 55.185 56.100 0.094 0.000 0.837 78 R CB 0.753 31.077 30.300 0.041 0.000 1.165 78 R HN 0.683 nan 8.270 nan 0.000 0.458 79 K N 2.143 122.595 120.400 0.086 0.000 2.436 79 K HA 0.160 4.478 4.320 -0.002 0.000 0.282 79 K C 0.813 177.278 176.600 -0.225 0.000 1.044 79 K CA 0.700 56.973 56.287 -0.022 0.000 1.028 79 K CB 0.361 32.905 32.500 0.074 0.000 0.919 79 K HN 0.842 nan 8.250 nan 0.000 0.474 80 G N 0.000 108.457 108.800 -0.571 0.000 0.000 80 G HA2 0.000 3.959 3.960 -0.002 0.000 0.000 80 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 80 G CA 0.000 44.874 45.100 -0.377 0.000 0.000 80 G HN 0.000 nan 8.290 nan 0.000 0.000