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 2x2v_1_D DATA FIRST_RESID 2 DATA SEQUENCE AFLGAAIAAG LAAVAGAIAV AIIVKATIEG TTRQPELRGT LQTLMFIGVP DATA SEQUENCE LAEAVPIIAI VISLLILF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.455 177.584 -0.215 0.000 1.274 2 A CA 0.000 51.872 52.037 -0.275 0.000 0.836 2 A CB 0.000 18.741 19.000 -0.433 0.000 0.831 3 F N 1.000 120.912 119.950 -0.063 0.000 2.113 3 F HA 0.072 4.600 4.527 0.002 0.000 0.297 3 F C 2.118 177.891 175.800 -0.045 0.000 1.103 3 F CA 1.560 59.523 58.000 -0.062 0.000 1.248 3 F CB -0.712 38.257 39.000 -0.052 0.000 0.999 3 F HN 0.233 nan 8.300 nan 0.000 0.475 4 L N -0.291 121.024 121.223 0.153 0.000 2.012 4 L HA -0.183 4.158 4.340 0.001 0.000 0.210 4 L C 2.656 179.551 176.870 0.042 0.000 1.073 4 L CA 1.630 56.516 54.840 0.077 0.000 0.748 4 L CB -1.128 40.961 42.059 0.050 0.000 0.891 4 L HN 0.283 nan 8.230 nan 0.000 0.431 5 G N -1.076 107.733 108.800 0.016 0.000 2.459 5 G HA2 -0.313 3.647 3.960 0.001 0.000 0.217 5 G HA3 -0.313 3.647 3.960 0.001 0.000 0.217 5 G C 1.659 176.563 174.900 0.007 0.000 1.183 5 G CA 0.804 45.904 45.100 -0.001 0.000 0.776 5 G HN 0.530 nan 8.290 nan 0.000 0.552 6 A N 1.094 123.919 122.820 0.008 0.000 1.908 6 A HA 0.220 4.540 4.320 0.001 0.000 0.218 6 A C 2.820 180.422 177.584 0.029 0.000 1.181 6 A CA 2.423 54.468 52.037 0.013 0.000 0.627 6 A CB -0.808 18.197 19.000 0.008 0.000 0.818 6 A HN 0.853 nan 8.150 nan 0.000 0.445 7 A N -0.169 122.677 122.820 0.042 0.000 1.902 7 A HA -0.078 4.243 4.320 0.001 0.000 0.217 7 A C 2.129 179.727 177.584 0.023 0.000 1.181 7 A CA 1.537 53.594 52.037 0.033 0.000 0.623 7 A CB -0.590 18.432 19.000 0.037 0.000 0.818 7 A HN 0.488 nan 8.150 nan 0.000 0.443 8 I N -0.281 120.301 120.570 0.021 0.000 2.226 8 I HA -0.280 3.890 4.170 0.001 0.000 0.245 8 I C 2.977 179.102 176.117 0.014 0.000 1.100 8 I CA 1.047 62.355 61.300 0.015 0.000 1.374 8 I CB -0.281 37.726 38.000 0.012 0.000 1.057 8 I HN 0.363 nan 8.210 nan 0.000 0.413 9 A N 0.617 123.445 122.820 0.014 0.000 1.877 9 A HA -0.190 4.131 4.320 0.001 0.000 0.216 9 A C 2.518 180.112 177.584 0.018 0.000 1.186 9 A CA 1.996 54.042 52.037 0.014 0.000 0.620 9 A CB -0.928 18.081 19.000 0.014 0.000 0.822 9 A HN 0.433 nan 8.150 nan 0.000 0.443 10 A N -0.612 122.221 122.820 0.021 0.000 1.898 10 A HA 0.179 4.499 4.320 0.001 0.000 0.216 10 A C 2.413 180.008 177.584 0.019 0.000 1.181 10 A CA 1.868 53.919 52.037 0.023 0.000 0.620 10 A CB -1.381 17.635 19.000 0.027 0.000 0.819 10 A HN 0.707 nan 8.150 nan 0.000 0.442 11 G N 0.013 108.822 108.800 0.016 0.000 2.433 11 G HA2 -0.186 3.774 3.960 0.001 0.000 0.216 11 G HA3 -0.186 3.774 3.960 0.001 0.000 0.216 11 G C 1.552 176.459 174.900 0.012 0.000 1.186 11 G CA 1.076 46.183 45.100 0.013 0.000 0.779 11 G HN 0.416 nan 8.290 nan 0.000 0.543 12 L N 0.713 121.943 121.223 0.012 0.000 2.083 12 L HA -0.065 4.276 4.340 0.001 0.000 0.209 12 L C 3.417 180.294 176.870 0.012 0.000 1.083 12 L CA 0.952 55.798 54.840 0.010 0.000 0.752 12 L CB -0.440 41.624 42.059 0.010 0.000 0.899 12 L HN 0.328 nan 8.230 nan 0.000 0.433 13 A N 0.161 122.990 122.820 0.014 0.000 1.902 13 A HA -0.161 4.159 4.320 0.001 0.000 0.217 13 A C 2.575 180.168 177.584 0.015 0.000 1.181 13 A CA 1.677 53.722 52.037 0.015 0.000 0.623 13 A CB -0.663 18.348 19.000 0.018 0.000 0.818 13 A HN 0.392 nan 8.150 nan 0.000 0.443 14 A N -0.437 122.392 122.820 0.015 0.000 1.865 14 A HA -0.082 4.238 4.320 0.001 0.000 0.217 14 A C 2.251 179.842 177.584 0.012 0.000 1.191 14 A CA 2.050 54.095 52.037 0.014 0.000 0.623 14 A CB -1.138 17.870 19.000 0.014 0.000 0.826 14 A HN 0.444 nan 8.150 nan 0.000 0.444 15 V N -0.127 119.793 119.914 0.011 0.000 2.295 15 V HA -0.263 3.857 4.120 0.001 0.000 0.246 15 V C 3.056 179.156 176.094 0.009 0.000 1.049 15 V CA 2.013 64.318 62.300 0.009 0.000 1.024 15 V CB -1.405 30.423 31.823 0.008 0.000 0.648 15 V HN 0.661 nan 8.190 nan 0.000 0.447 16 A N 0.637 123.463 122.820 0.010 0.000 1.859 16 A HA -0.169 4.151 4.320 0.001 0.000 0.217 16 A C 2.454 180.045 177.584 0.011 0.000 1.198 16 A CA 2.340 54.383 52.037 0.010 0.000 0.629 16 A CB -1.476 17.531 19.000 0.011 0.000 0.830 16 A HN 0.526 nan 8.150 nan 0.000 0.446 17 G N -0.958 107.850 108.800 0.013 0.000 2.421 17 G HA2 0.030 3.990 3.960 0.001 0.000 0.216 17 G HA3 0.030 3.990 3.960 0.001 0.000 0.216 17 G C 1.775 176.684 174.900 0.014 0.000 1.171 17 G CA 1.661 46.770 45.100 0.015 0.000 0.775 17 G HN 0.858 nan 8.290 nan 0.000 0.543 18 A N 1.011 123.839 122.820 0.013 0.000 1.858 18 A HA 0.027 4.347 4.320 0.001 0.000 0.216 18 A C 2.334 179.924 177.584 0.009 0.000 1.190 18 A CA 1.519 53.563 52.037 0.012 0.000 0.617 18 A CB -0.329 18.678 19.000 0.011 0.000 0.827 18 A HN 0.258 nan 8.150 nan 0.000 0.443 19 I N 0.184 120.759 120.570 0.008 0.000 2.286 19 I HA -0.224 3.947 4.170 0.001 0.000 0.248 19 I C 2.893 179.013 176.117 0.005 0.000 1.115 19 I CA 1.316 62.620 61.300 0.005 0.000 1.392 19 I CB -1.730 36.273 38.000 0.005 0.000 1.065 19 I HN 0.361 nan 8.210 nan 0.000 0.418 20 A N 0.601 123.425 122.820 0.007 0.000 1.877 20 A HA -0.130 4.190 4.320 0.001 0.000 0.216 20 A C 2.572 180.159 177.584 0.006 0.000 1.186 20 A CA 1.805 53.845 52.037 0.006 0.000 0.620 20 A CB -0.945 18.061 19.000 0.009 0.000 0.822 20 A HN 0.236 nan 8.150 nan 0.000 0.443 21 V N -0.114 119.806 119.914 0.009 0.000 2.307 21 V HA -0.231 3.890 4.120 0.001 0.000 0.245 21 V C 3.074 179.169 176.094 0.002 0.000 1.045 21 V CA 1.858 64.164 62.300 0.010 0.000 1.024 21 V CB -1.276 30.558 31.823 0.018 0.000 0.651 21 V HN 0.618 nan 8.190 nan 0.000 0.449 22 A N 0.021 122.843 122.820 0.003 0.000 1.917 22 A HA -0.233 4.088 4.320 0.001 0.000 0.219 22 A C 2.182 179.762 177.584 -0.006 0.000 1.182 22 A CA 2.203 54.239 52.037 -0.001 0.000 0.633 22 A CB -0.607 18.393 19.000 0.001 0.000 0.819 22 A HN 0.527 nan 8.150 nan 0.000 0.448 23 I N -0.600 119.967 120.570 -0.005 0.000 2.226 23 I HA -0.245 3.925 4.170 0.001 0.000 0.245 23 I C 2.308 178.417 176.117 -0.013 0.000 1.100 23 I CA 1.300 62.596 61.300 -0.008 0.000 1.374 23 I CB -0.304 37.693 38.000 -0.005 0.000 1.057 23 I HN 0.325 nan 8.210 nan 0.000 0.413 24 I N -0.126 120.435 120.570 -0.014 0.000 2.233 24 I HA -0.216 3.955 4.170 0.001 0.000 0.243 24 I C 2.513 178.607 176.117 -0.038 0.000 1.093 24 I CA 1.037 62.322 61.300 -0.024 0.000 1.380 24 I CB -0.315 37.673 38.000 -0.020 0.000 1.067 24 I HN -0.014 nan 8.210 nan 0.000 0.413 25 V N 1.225 121.118 119.914 -0.035 0.000 2.407 25 V HA -0.315 3.806 4.120 0.001 0.000 0.248 25 V C 2.541 178.611 176.094 -0.039 0.000 1.055 25 V CA 1.905 64.177 62.300 -0.046 0.000 1.049 25 V CB -0.748 31.058 31.823 -0.029 0.000 0.662 25 V HN 0.427 nan 8.190 nan 0.000 0.455 26 K N 0.375 120.759 120.400 -0.027 0.000 2.026 26 K HA -0.191 4.129 4.320 0.001 0.000 0.208 26 K C 2.243 178.827 176.600 -0.027 0.000 1.048 26 K CA 1.621 57.894 56.287 -0.023 0.000 0.929 26 K CB -0.357 32.134 32.500 -0.015 0.000 0.713 26 K HN 0.408 nan 8.250 nan 0.000 0.439 27 A N 0.691 123.495 122.820 -0.028 0.000 1.908 27 A HA -0.204 4.117 4.320 0.001 0.000 0.218 27 A C 2.256 179.817 177.584 -0.037 0.000 1.181 27 A CA 2.588 54.608 52.037 -0.029 0.000 0.627 27 A CB -1.288 17.696 19.000 -0.027 0.000 0.818 27 A HN 0.651 nan 8.150 nan 0.000 0.445 28 T N -1.703 112.820 114.554 -0.052 0.000 2.951 28 T HA 0.009 4.360 4.350 0.001 0.000 0.268 28 T C 1.783 176.450 174.700 -0.056 0.000 1.073 28 T CA 1.276 63.336 62.100 -0.066 0.000 1.134 28 T CB -0.472 68.332 68.868 -0.107 0.000 0.884 28 T HN 0.360 nan 8.240 nan 0.000 0.479 29 I N 0.707 121.248 120.570 -0.047 0.000 2.315 29 I HA -0.071 4.100 4.170 0.001 0.000 0.248 29 I C 2.766 178.867 176.117 -0.027 0.000 1.117 29 I CA 1.455 62.734 61.300 -0.036 0.000 1.404 29 I CB -0.256 37.726 38.000 -0.029 0.000 1.071 29 I HN 0.396 nan 8.210 nan 0.000 0.419 30 E N 0.581 120.766 120.200 -0.025 0.000 2.107 30 E HA -0.118 4.232 4.350 0.001 0.000 0.191 30 E C 2.292 178.881 176.600 -0.020 0.000 0.982 30 E CA 1.084 57.472 56.400 -0.019 0.000 0.809 30 E CB -0.236 29.454 29.700 -0.017 0.000 0.756 30 E HN 0.564 nan 8.360 nan 0.000 0.459 31 G N 0.747 109.532 108.800 -0.024 0.000 2.402 31 G HA2 -0.225 3.735 3.960 0.001 0.000 0.216 31 G HA3 -0.225 3.735 3.960 0.001 0.000 0.216 31 G C 1.637 176.524 174.900 -0.023 0.000 1.162 31 G CA 1.117 46.203 45.100 -0.023 0.000 0.777 31 G HN 0.160 nan 8.290 nan 0.000 0.539 32 T N 0.946 115.483 114.554 -0.028 0.000 2.788 32 T HA -0.102 4.248 4.350 0.001 0.000 0.268 32 T C 2.629 177.318 174.700 -0.018 0.000 1.044 32 T CA 1.723 63.808 62.100 -0.025 0.000 1.139 32 T CB -0.410 68.440 68.868 -0.031 0.000 0.867 32 T HN 0.272 nan 8.240 nan 0.000 0.454 33 T N 1.575 116.119 114.554 -0.017 0.000 2.708 33 T HA -0.077 4.274 4.350 0.001 0.000 0.266 33 T C 2.236 176.930 174.700 -0.011 0.000 1.037 33 T CA 1.054 63.146 62.100 -0.013 0.000 1.146 33 T CB -0.148 68.713 68.868 -0.012 0.000 0.865 33 T HN 0.136 nan 8.240 nan 0.000 0.435 34 R N 1.120 121.613 120.500 -0.012 0.000 2.092 34 R HA 0.106 4.446 4.340 0.001 0.000 0.231 34 R C 0.737 177.031 176.300 -0.009 0.000 1.119 34 R CA 1.012 57.107 56.100 -0.010 0.000 0.970 34 R CB 0.068 30.361 30.300 -0.010 0.000 0.864 34 R HN 0.324 nan 8.270 nan 0.000 0.440 35 Q N -1.080 118.714 119.800 -0.011 0.000 3.429 35 Q HA 0.232 4.572 4.340 0.001 0.000 0.237 35 Q C -2.300 173.694 176.000 -0.010 0.000 0.932 35 Q CA -1.596 54.202 55.803 -0.009 0.000 0.731 35 Q CB 1.683 30.416 28.738 -0.009 0.000 1.383 35 Q HN 0.036 nan 8.270 nan 0.000 0.446 36 P HA -0.248 nan 4.420 nan 0.000 0.217 36 P C 1.236 178.532 177.300 -0.007 0.000 1.151 36 P CA 1.541 64.636 63.100 -0.008 0.000 0.849 36 P CB 0.362 32.059 31.700 -0.006 0.000 0.787 37 E N -0.095 120.102 120.200 -0.005 0.000 2.418 37 E HA -0.104 4.246 4.350 0.001 0.000 0.197 37 E C 1.438 178.035 176.600 -0.004 0.000 1.026 37 E CA 0.851 57.249 56.400 -0.003 0.000 0.862 37 E CB -1.038 28.660 29.700 -0.002 0.000 0.799 37 E HN 0.340 nan 8.360 nan 0.000 0.518 38 L N 0.464 121.682 121.223 -0.008 0.000 2.628 38 L HA 0.238 4.579 4.340 0.001 0.000 0.229 38 L C 2.482 179.344 176.870 -0.014 0.000 1.137 38 L CA -0.336 54.498 54.840 -0.010 0.000 0.909 38 L CB -0.191 41.861 42.059 -0.012 0.000 1.137 38 L HN 0.010 nan 8.230 nan 0.000 0.470 39 R N 1.455 121.946 120.500 -0.014 0.000 2.162 39 R HA -0.241 4.100 4.340 0.001 0.000 0.245 39 R C 2.026 178.313 176.300 -0.022 0.000 1.129 39 R CA 2.386 58.474 56.100 -0.020 0.000 0.940 39 R CB -0.643 29.650 30.300 -0.011 0.000 0.875 39 R HN 0.418 nan 8.270 nan 0.000 0.437 40 G N -0.862 107.935 108.800 -0.005 0.000 2.418 40 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 40 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 40 G C 1.418 176.319 174.900 0.002 0.000 1.158 40 G CA 1.260 46.364 45.100 0.007 0.000 0.771 40 G HN 0.417 nan 8.290 nan 0.000 0.545 41 T N 1.551 116.103 114.554 -0.003 0.000 2.708 41 T HA -0.050 4.300 4.350 0.001 0.000 0.266 41 T C 2.413 177.100 174.700 -0.023 0.000 1.037 41 T CA 0.985 63.082 62.100 -0.005 0.000 1.146 41 T CB -0.231 68.633 68.868 -0.006 0.000 0.865 41 T HN 0.143 nan 8.240 nan 0.000 0.435 42 L N 0.687 121.888 121.223 -0.038 0.000 2.046 42 L HA -0.125 4.216 4.340 0.001 0.000 0.208 42 L C 2.917 179.719 176.870 -0.113 0.000 1.077 42 L CA 1.409 56.212 54.840 -0.062 0.000 0.747 42 L CB -0.634 41.389 42.059 -0.059 0.000 0.896 42 L HN 0.329 nan 8.230 nan 0.000 0.432 43 Q N -0.350 119.371 119.800 -0.131 0.000 2.124 43 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 43 Q C 2.061 177.886 176.000 -0.291 0.000 0.977 43 Q CA 1.958 57.597 55.803 -0.273 0.000 0.850 43 Q CB 0.100 28.729 28.738 -0.181 0.000 0.901 43 Q HN 0.424 nan 8.270 nan 0.000 0.429 44 T N 1.038 115.557 114.554 -0.059 0.000 2.821 44 T HA -0.059 4.291 4.350 0.001 0.000 0.267 44 T C 1.753 176.468 174.700 0.025 0.000 1.046 44 T CA 0.696 62.833 62.100 0.063 0.000 1.139 44 T CB -0.064 68.850 68.868 0.076 0.000 0.871 44 T HN 0.234 nan 8.240 nan 0.000 0.454 45 L N 0.568 121.773 121.223 -0.030 0.000 2.083 45 L HA -0.070 4.270 4.340 0.001 0.000 0.209 45 L C 2.642 179.481 176.870 -0.051 0.000 1.083 45 L CA 1.252 56.076 54.840 -0.027 0.000 0.752 45 L CB -0.506 41.533 42.059 -0.035 0.000 0.899 45 L HN 0.321 nan 8.230 nan 0.000 0.433 46 M N -0.657 118.855 119.600 -0.147 0.000 2.117 46 M HA -0.245 4.235 4.480 0.001 0.000 0.262 46 M C 2.136 178.379 176.300 -0.096 0.000 1.065 46 M CA 2.010 57.194 55.300 -0.195 0.000 1.114 46 M CB -0.100 32.271 32.600 -0.381 0.000 1.361 46 M HN 0.110 nan 8.290 nan 0.000 0.408 47 F N -0.294 119.658 119.950 0.002 0.000 2.367 47 F HA -0.069 4.458 4.527 0.000 0.000 0.298 47 F C 2.003 177.804 175.800 0.002 0.000 1.094 47 F CA 0.315 58.316 58.000 0.002 0.000 1.409 47 F CB -0.019 38.983 39.000 0.002 0.000 1.064 47 F HN 0.120 nan 8.300 nan 0.000 0.528 48 I N -0.440 120.232 120.570 0.170 0.000 2.333 48 I HA -0.140 4.031 4.170 0.001 0.000 0.246 48 I C 2.728 178.886 176.117 0.069 0.000 1.106 48 I CA 1.346 62.705 61.300 0.097 0.000 1.411 48 I CB -0.859 37.180 38.000 0.064 0.000 1.082 48 I HN 0.110 nan 8.210 nan 0.000 0.420 49 G N 0.358 109.188 108.800 0.050 0.000 2.403 49 G HA2 -0.130 3.831 3.960 0.001 0.000 0.216 49 G HA3 -0.130 3.831 3.960 0.001 0.000 0.216 49 G C 1.712 176.634 174.900 0.037 0.000 1.154 49 G CA 0.508 45.626 45.100 0.030 0.000 0.784 49 G HN 0.178 nan 8.290 nan 0.000 0.538 50 V N 2.168 122.115 119.914 0.055 0.000 2.233 50 V HA -0.130 3.990 4.120 0.001 0.000 0.247 50 V C 0.448 176.574 176.094 0.054 0.000 1.050 50 V CA 2.425 64.760 62.300 0.059 0.000 1.010 50 V CB -1.133 30.745 31.823 0.092 0.000 0.637 50 V HN 0.280 nan 8.190 nan 0.000 0.444 51 P HA -0.162 nan 4.420 nan 0.000 0.216 51 P C 1.949 179.269 177.300 0.033 0.000 1.153 51 P CA 1.533 64.660 63.100 0.045 0.000 0.858 51 P CB -0.107 31.620 31.700 0.045 0.000 0.789 52 L N -1.093 120.149 121.223 0.033 0.000 2.042 52 L HA -0.199 4.142 4.340 0.001 0.000 0.210 52 L C 2.437 179.320 176.870 0.021 0.000 1.076 52 L CA 1.816 56.671 54.840 0.024 0.000 0.749 52 L CB -1.161 40.911 42.059 0.022 0.000 0.893 52 L HN -0.026 nan 8.230 nan 0.000 0.432 53 A N -0.988 121.846 122.820 0.022 0.000 2.066 53 A HA -0.103 4.217 4.320 0.001 0.000 0.218 53 A C 2.079 179.674 177.584 0.019 0.000 1.157 53 A CA 0.968 53.016 52.037 0.018 0.000 0.670 53 A CB -0.152 18.858 19.000 0.017 0.000 0.804 53 A HN 0.345 nan 8.150 nan 0.000 0.453 54 E N -0.218 119.995 120.200 0.022 0.000 2.447 54 E HA 0.129 4.479 4.350 0.001 0.000 0.195 54 E C 2.146 178.758 176.600 0.019 0.000 1.028 54 E CA 0.672 57.085 56.400 0.022 0.000 0.876 54 E CB -0.204 29.512 29.700 0.026 0.000 0.885 54 E HN 0.555 nan 8.360 nan 0.000 0.500 55 A N 1.340 124.171 122.820 0.019 0.000 1.869 55 A HA -0.204 4.116 4.320 0.001 0.000 0.218 55 A C 2.502 180.096 177.584 0.015 0.000 1.203 55 A CA 1.958 54.004 52.037 0.016 0.000 0.638 55 A CB -0.796 18.213 19.000 0.015 0.000 0.831 55 A HN 0.141 nan 8.150 nan 0.000 0.450 56 V N 0.111 120.034 119.914 0.014 0.000 2.488 56 V HA -0.095 4.025 4.120 0.001 0.000 0.246 56 V C -0.276 175.827 176.094 0.015 0.000 1.046 56 V CA 1.948 64.256 62.300 0.013 0.000 1.053 56 V CB -1.491 30.339 31.823 0.012 0.000 0.679 56 V HN 0.351 nan 8.190 nan 0.000 0.458 57 P HA -0.142 nan 4.420 nan 0.000 0.216 57 P C 1.846 179.158 177.300 0.019 0.000 1.153 57 P CA 1.429 64.539 63.100 0.017 0.000 0.858 57 P CB -0.033 31.677 31.700 0.017 0.000 0.789 58 I N -1.143 119.439 120.570 0.019 0.000 2.226 58 I HA -0.182 3.988 4.170 0.001 0.000 0.245 58 I C 2.338 178.468 176.117 0.021 0.000 1.100 58 I CA 1.379 62.691 61.300 0.020 0.000 1.374 58 I CB -1.326 36.685 38.000 0.018 0.000 1.057 58 I HN -0.035 nan 8.210 nan 0.000 0.413 59 I N 1.027 121.608 120.570 0.018 0.000 2.163 59 I HA -0.285 3.885 4.170 0.001 0.000 0.243 59 I C 2.733 178.863 176.117 0.021 0.000 1.085 59 I CA 1.475 62.786 61.300 0.018 0.000 1.347 59 I CB -0.550 37.459 38.000 0.015 0.000 1.044 59 I HN 0.120 nan 8.210 nan 0.000 0.408 60 A N 0.977 123.808 122.820 0.019 0.000 1.978 60 A HA -0.180 4.140 4.320 0.001 0.000 0.220 60 A C 2.306 179.905 177.584 0.025 0.000 1.170 60 A CA 1.389 53.437 52.037 0.019 0.000 0.636 60 A CB -0.633 18.377 19.000 0.017 0.000 0.810 60 A HN 0.341 nan 8.150 nan 0.000 0.448 61 I N -0.308 120.279 120.570 0.028 0.000 2.226 61 I HA -0.179 3.992 4.170 0.001 0.000 0.245 61 I C 2.509 178.653 176.117 0.045 0.000 1.100 61 I CA 1.214 62.535 61.300 0.035 0.000 1.374 61 I CB -1.087 36.934 38.000 0.034 0.000 1.057 61 I HN 0.159 nan 8.210 nan 0.000 0.413 62 V N 1.226 121.164 119.914 0.040 0.000 2.295 62 V HA -0.271 3.850 4.120 0.001 0.000 0.246 62 V C 2.482 178.608 176.094 0.053 0.000 1.049 62 V CA 1.641 63.969 62.300 0.047 0.000 1.024 62 V CB -0.350 31.494 31.823 0.035 0.000 0.648 62 V HN 0.284 nan 8.190 nan 0.000 0.447 63 I N 0.082 120.675 120.570 0.038 0.000 2.264 63 I HA -0.278 3.892 4.170 0.001 0.000 0.248 63 I C 2.707 178.845 176.117 0.034 0.000 1.111 63 I CA 1.827 63.146 61.300 0.033 0.000 1.382 63 I CB -0.404 37.608 38.000 0.021 0.000 1.060 63 I HN 0.379 nan 8.210 nan 0.000 0.418 64 S N 0.980 116.702 115.700 0.037 0.000 2.370 64 S HA -0.156 4.314 4.470 0.001 0.000 0.226 64 S C 2.018 176.643 174.600 0.043 0.000 1.033 64 S CA 1.334 59.553 58.200 0.032 0.000 1.011 64 S CB -0.218 63.004 63.200 0.037 0.000 0.852 64 S HN 0.371 nan 8.310 nan 0.000 0.457 65 L N 0.722 122.004 121.223 0.098 0.000 2.109 65 L HA 0.031 4.372 4.340 0.001 0.000 0.207 65 L C 2.404 179.417 176.870 0.238 0.000 1.086 65 L CA 0.753 55.720 54.840 0.211 0.000 0.760 65 L CB -0.426 41.792 42.059 0.267 0.000 0.910 65 L HN 0.332 nan 8.230 nan 0.000 0.437 66 L N -0.375 120.933 121.223 0.142 0.000 2.046 66 L HA -0.233 4.108 4.340 0.001 0.000 0.208 66 L C 2.458 179.355 176.870 0.045 0.000 1.077 66 L CA 1.340 56.248 54.840 0.114 0.000 0.747 66 L CB -0.442 41.657 42.059 0.066 0.000 0.896 66 L HN 0.228 nan 8.230 nan 0.000 0.432 67 I N -0.408 120.159 120.570 -0.005 0.000 2.286 67 I HA -0.304 3.867 4.170 0.001 0.000 0.248 67 I C 2.314 178.335 176.117 -0.160 0.000 1.115 67 I CA 1.306 62.566 61.300 -0.066 0.000 1.392 67 I CB -0.137 37.827 38.000 -0.060 0.000 1.065 67 I HN 0.266 nan 8.210 nan 0.000 0.418 68 L N -0.694 120.387 121.223 -0.238 0.000 2.492 68 L HA 0.050 4.390 4.340 0.001 0.000 0.223 68 L C 0.037 176.381 176.870 -0.877 0.000 1.132 68 L CA 0.478 54.977 54.840 -0.569 0.000 0.850 68 L CB 0.154 41.783 42.059 -0.717 0.000 0.966 68 L HN 0.073 nan 8.230 nan 0.000 0.454 69 F N 0.000 119.943 119.950 -0.012 0.000 0.000 69 F HA 0.000 4.527 4.527 0.000 0.000 0.000 69 F CA 0.000 57.994 58.000 -0.010 0.000 0.000 69 F CB 0.000 39.002 39.000 0.003 0.000 0.000 69 F HN 0.000 nan 8.300 nan 0.000 0.000