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_I 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 0.000 177.478 177.584 -0.176 0.000 1.274 2 A CA 0.000 51.871 52.037 -0.276 0.000 0.836 2 A CB 0.000 18.739 19.000 -0.435 0.000 0.831 3 F N 0.336 120.248 119.950 -0.064 0.000 2.113 3 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 3 F C 2.178 177.950 175.800 -0.047 0.000 1.103 3 F CA 1.466 59.428 58.000 -0.063 0.000 1.248 3 F CB -0.062 38.907 39.000 -0.052 0.000 0.999 3 F HN 0.349 nan 8.300 nan 0.000 0.475 4 L N 0.833 122.139 121.223 0.139 0.000 2.046 4 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 4 L C 2.369 179.261 176.870 0.036 0.000 1.077 4 L CA 2.077 56.960 54.840 0.072 0.000 0.747 4 L CB -1.355 40.732 42.059 0.046 0.000 0.896 4 L HN 0.079 nan 8.230 nan 0.000 0.432 5 G N -0.922 107.885 108.800 0.012 0.000 2.433 5 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 5 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 5 G C 1.614 176.517 174.900 0.004 0.000 1.186 5 G CA 0.889 45.987 45.100 -0.003 0.000 0.779 5 G HN 0.638 nan 8.290 nan 0.000 0.543 6 A N 0.981 123.806 122.820 0.008 0.000 1.978 6 A HA 0.229 4.548 4.320 -0.000 0.000 0.220 6 A C 2.752 180.348 177.584 0.020 0.000 1.170 6 A CA 2.348 54.390 52.037 0.009 0.000 0.636 6 A CB -0.631 18.372 19.000 0.004 0.000 0.810 6 A HN 0.813 nan 8.150 nan 0.000 0.448 7 A N -0.459 122.380 122.820 0.031 0.000 1.930 7 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 7 A C 2.080 179.675 177.584 0.017 0.000 1.176 7 A CA 1.215 53.266 52.037 0.024 0.000 0.632 7 A CB -0.450 18.566 19.000 0.028 0.000 0.819 7 A HN 0.471 nan 8.150 nan 0.000 0.445 8 I N -0.312 120.268 120.570 0.016 0.000 2.252 8 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 8 I C 2.915 179.038 176.117 0.010 0.000 1.102 8 I CA 1.034 62.340 61.300 0.012 0.000 1.385 8 I CB -0.192 37.813 38.000 0.009 0.000 1.064 8 I HN 0.350 nan 8.210 nan 0.000 0.414 9 A N 0.463 123.289 122.820 0.010 0.000 1.930 9 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 9 A C 2.473 180.066 177.584 0.014 0.000 1.175 9 A CA 1.626 53.670 52.037 0.011 0.000 0.627 9 A CB -0.647 18.359 19.000 0.010 0.000 0.815 9 A HN 0.416 nan 8.150 nan 0.000 0.443 10 A N -0.477 122.353 122.820 0.016 0.000 1.872 10 A HA 0.233 4.553 4.320 -0.000 0.000 0.214 10 A C 2.403 179.996 177.584 0.016 0.000 1.187 10 A CA 1.658 53.706 52.037 0.019 0.000 0.614 10 A CB -1.352 17.662 19.000 0.022 0.000 0.826 10 A HN 0.667 nan 8.150 nan 0.000 0.442 11 G N -0.086 108.722 108.800 0.013 0.000 2.418 11 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 11 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 11 G C 1.548 176.454 174.900 0.010 0.000 1.158 11 G CA 1.085 46.191 45.100 0.011 0.000 0.771 11 G HN 0.412 nan 8.290 nan 0.000 0.545 12 L N 0.485 121.714 121.223 0.010 0.000 2.109 12 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 12 L C 3.395 180.272 176.870 0.010 0.000 1.086 12 L CA 0.805 55.651 54.840 0.009 0.000 0.760 12 L CB -0.386 41.678 42.059 0.008 0.000 0.910 12 L HN 0.310 nan 8.230 nan 0.000 0.437 13 A N 0.262 123.089 122.820 0.012 0.000 1.902 13 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 13 A C 2.547 180.139 177.584 0.014 0.000 1.181 13 A CA 1.753 53.798 52.037 0.014 0.000 0.623 13 A CB -0.623 18.387 19.000 0.016 0.000 0.818 13 A HN 0.398 nan 8.150 nan 0.000 0.443 14 A N -0.521 122.307 122.820 0.014 0.000 1.877 14 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 14 A C 2.254 179.844 177.584 0.011 0.000 1.186 14 A CA 1.863 53.908 52.037 0.013 0.000 0.620 14 A CB -1.059 17.948 19.000 0.012 0.000 0.822 14 A HN 0.394 nan 8.150 nan 0.000 0.443 15 V N -0.029 119.891 119.914 0.010 0.000 2.255 15 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 15 V C 3.091 179.190 176.094 0.008 0.000 1.051 15 V CA 2.133 64.438 62.300 0.008 0.000 1.018 15 V CB -1.430 30.397 31.823 0.007 0.000 0.641 15 V HN 0.650 nan 8.190 nan 0.000 0.445 16 A N 0.495 123.320 122.820 0.009 0.000 1.869 16 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 16 A C 2.426 180.017 177.584 0.010 0.000 1.203 16 A CA 2.509 54.551 52.037 0.009 0.000 0.638 16 A CB -1.465 17.541 19.000 0.010 0.000 0.831 16 A HN 0.566 nan 8.150 nan 0.000 0.450 17 G N -1.193 107.614 108.800 0.012 0.000 2.402 17 G HA2 0.078 4.038 3.960 -0.000 0.000 0.216 17 G HA3 0.078 4.038 3.960 -0.000 0.000 0.216 17 G C 1.741 176.649 174.900 0.014 0.000 1.162 17 G CA 1.463 46.572 45.100 0.015 0.000 0.777 17 G HN 0.857 nan 8.290 nan 0.000 0.539 18 A N 0.908 123.736 122.820 0.012 0.000 1.873 18 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 18 A C 2.326 179.915 177.584 0.009 0.000 1.186 18 A CA 1.283 53.327 52.037 0.011 0.000 0.616 18 A CB -0.253 18.753 19.000 0.010 0.000 0.823 18 A HN 0.257 nan 8.150 nan 0.000 0.442 19 I N 0.114 120.688 120.570 0.007 0.000 2.252 19 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 19 I C 2.926 179.045 176.117 0.004 0.000 1.102 19 I CA 1.376 62.679 61.300 0.005 0.000 1.385 19 I CB -1.693 36.309 38.000 0.004 0.000 1.064 19 I HN 0.350 nan 8.210 nan 0.000 0.414 20 A N 0.686 123.510 122.820 0.006 0.000 1.902 20 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 20 A C 2.564 180.151 177.584 0.005 0.000 1.181 20 A CA 1.779 53.819 52.037 0.005 0.000 0.623 20 A CB -0.972 18.033 19.000 0.008 0.000 0.818 20 A HN 0.240 nan 8.150 nan 0.000 0.443 21 V N -0.178 119.740 119.914 0.008 0.000 2.343 21 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 21 V C 3.049 179.144 176.094 0.001 0.000 1.051 21 V CA 1.901 64.206 62.300 0.009 0.000 1.036 21 V CB -1.204 30.629 31.823 0.017 0.000 0.654 21 V HN 0.629 nan 8.190 nan 0.000 0.451 22 A N 0.032 122.853 122.820 0.001 0.000 1.858 22 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 22 A C 2.179 179.759 177.584 -0.007 0.000 1.190 22 A CA 2.044 54.079 52.037 -0.002 0.000 0.617 22 A CB -0.594 18.406 19.000 -0.000 0.000 0.827 22 A HN 0.482 nan 8.150 nan 0.000 0.443 23 I N -0.261 120.305 120.570 -0.005 0.000 2.151 23 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 23 I C 2.353 178.462 176.117 -0.013 0.000 1.080 23 I CA 1.666 62.961 61.300 -0.008 0.000 1.339 23 I CB -0.324 37.673 38.000 -0.005 0.000 1.039 23 I HN 0.339 nan 8.210 nan 0.000 0.409 24 I N -0.350 120.211 120.570 -0.014 0.000 2.252 24 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 24 I C 2.464 178.559 176.117 -0.038 0.000 1.102 24 I CA 1.095 62.382 61.300 -0.023 0.000 1.385 24 I CB -0.303 37.685 38.000 -0.019 0.000 1.064 24 I HN 0.025 nan 8.210 nan 0.000 0.414 25 V N 1.043 120.936 119.914 -0.035 0.000 2.307 25 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 25 V C 2.529 178.599 176.094 -0.039 0.000 1.045 25 V CA 1.931 64.203 62.300 -0.046 0.000 1.024 25 V CB -0.748 31.056 31.823 -0.032 0.000 0.651 25 V HN 0.421 nan 8.190 nan 0.000 0.449 26 K N 0.602 120.986 120.400 -0.026 0.000 2.059 26 K HA -0.284 4.036 4.320 -0.000 0.000 0.212 26 K C 2.144 178.728 176.600 -0.026 0.000 1.050 26 K CA 2.059 58.332 56.287 -0.022 0.000 0.927 26 K CB -0.415 32.076 32.500 -0.016 0.000 0.714 26 K HN 0.428 nan 8.250 nan 0.000 0.447 27 A N 0.273 123.076 122.820 -0.028 0.000 1.933 27 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 27 A C 2.238 179.800 177.584 -0.037 0.000 1.175 27 A CA 2.348 54.368 52.037 -0.028 0.000 0.628 27 A CB -1.091 17.894 19.000 -0.026 0.000 0.814 27 A HN 0.649 nan 8.150 nan 0.000 0.444 28 T N -1.368 113.156 114.554 -0.051 0.000 2.942 28 T HA -0.005 4.345 4.350 -0.000 0.000 0.265 28 T C 1.779 176.446 174.700 -0.056 0.000 1.062 28 T CA 1.273 63.334 62.100 -0.065 0.000 1.139 28 T CB -0.482 68.323 68.868 -0.105 0.000 0.883 28 T HN 0.350 nan 8.240 nan 0.000 0.468 29 I N 0.795 121.337 120.570 -0.047 0.000 2.202 29 I HA -0.093 4.076 4.170 -0.000 0.000 0.242 29 I C 2.785 178.886 176.117 -0.027 0.000 1.091 29 I CA 1.584 62.863 61.300 -0.035 0.000 1.368 29 I CB -0.303 37.681 38.000 -0.028 0.000 1.058 29 I HN 0.374 nan 8.210 nan 0.000 0.410 30 E N 0.713 120.898 120.200 -0.024 0.000 2.051 30 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 30 E C 2.317 178.905 176.600 -0.020 0.000 0.991 30 E CA 1.276 57.665 56.400 -0.019 0.000 0.799 30 E CB -0.374 29.316 29.700 -0.017 0.000 0.748 30 E HN 0.596 nan 8.360 nan 0.000 0.449 31 G N 0.576 109.362 108.800 -0.024 0.000 2.422 31 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 31 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 31 G C 1.620 176.506 174.900 -0.022 0.000 1.146 31 G CA 1.204 46.290 45.100 -0.023 0.000 0.769 31 G HN 0.177 nan 8.290 nan 0.000 0.547 32 T N 0.764 115.302 114.554 -0.027 0.000 2.867 32 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 32 T C 2.611 177.300 174.700 -0.018 0.000 1.057 32 T CA 1.619 63.705 62.100 -0.025 0.000 1.136 32 T CB -0.289 68.560 68.868 -0.031 0.000 0.874 32 T HN 0.269 nan 8.240 nan 0.000 0.466 33 T N 1.587 116.131 114.554 -0.017 0.000 2.777 33 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 33 T C 2.183 176.877 174.700 -0.010 0.000 1.040 33 T CA 0.946 63.039 62.100 -0.012 0.000 1.141 33 T CB -0.074 68.787 68.868 -0.012 0.000 0.868 33 T HN 0.293 nan 8.240 nan 0.000 0.444 34 R N 0.543 121.036 120.500 -0.011 0.000 2.119 34 R HA 0.128 4.468 4.340 -0.000 0.000 0.222 34 R C 0.617 176.912 176.300 -0.009 0.000 1.088 34 R CA 0.830 56.925 56.100 -0.009 0.000 0.984 34 R CB 0.249 30.543 30.300 -0.010 0.000 0.884 34 R HN 0.188 nan 8.270 nan 0.000 0.447 35 Q N -0.787 119.007 119.800 -0.010 0.000 3.300 35 Q HA 0.201 4.541 4.340 -0.000 0.000 0.271 35 Q C -2.306 173.688 176.000 -0.010 0.000 0.926 35 Q CA -1.630 54.167 55.803 -0.009 0.000 0.788 35 Q CB 1.653 30.385 28.738 -0.009 0.000 1.385 35 Q HN 0.032 nan 8.270 nan 0.000 0.424 36 P HA -0.205 nan 4.420 nan 0.000 0.218 36 P C 0.558 177.854 177.300 -0.006 0.000 1.146 36 P CA 1.374 64.469 63.100 -0.008 0.000 0.813 36 P CB 0.473 32.169 31.700 -0.006 0.000 0.778 37 E N -1.061 119.136 120.200 -0.005 0.000 2.338 37 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 37 E C 1.167 177.765 176.600 -0.004 0.000 1.007 37 E CA 0.697 57.095 56.400 -0.003 0.000 0.849 37 E CB -0.987 28.712 29.700 -0.002 0.000 0.774 37 E HN 0.191 nan 8.360 nan 0.000 0.506 38 L N 0.585 121.803 121.223 -0.007 0.000 2.592 38 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 38 L C 1.936 178.798 176.870 -0.014 0.000 1.127 38 L CA 0.442 55.276 54.840 -0.009 0.000 0.884 38 L CB -0.538 41.514 42.059 -0.012 0.000 1.065 38 L HN 0.082 nan 8.230 nan 0.000 0.457 39 R N 0.560 121.052 120.500 -0.013 0.000 2.168 39 R HA -0.259 4.081 4.340 -0.000 0.000 0.242 39 R C 2.005 178.294 176.300 -0.018 0.000 1.123 39 R CA 2.273 58.363 56.100 -0.017 0.000 0.928 39 R CB -0.810 29.485 30.300 -0.008 0.000 0.873 39 R HN 0.420 nan 8.270 nan 0.000 0.434 40 G N -0.734 108.065 108.800 -0.002 0.000 2.440 40 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 40 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 40 G C 1.455 176.359 174.900 0.006 0.000 1.154 40 G CA 1.372 46.479 45.100 0.011 0.000 0.767 40 G HN 0.434 nan 8.290 nan 0.000 0.552 41 T N 1.062 115.616 114.554 -0.001 0.000 2.720 41 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 41 T C 2.290 176.978 174.700 -0.019 0.000 1.037 41 T CA 1.027 63.125 62.100 -0.003 0.000 1.144 41 T CB -0.160 68.706 68.868 -0.004 0.000 0.864 41 T HN 0.045 nan 8.240 nan 0.000 0.444 42 L N 0.856 122.056 121.223 -0.037 0.000 2.131 42 L HA 0.091 4.431 4.340 -0.000 0.000 0.206 42 L C 2.578 179.380 176.870 -0.113 0.000 1.087 42 L CA 1.421 56.225 54.840 -0.061 0.000 0.767 42 L CB -1.002 41.023 42.059 -0.058 0.000 0.917 42 L HN 0.281 nan 8.230 nan 0.000 0.441 43 Q N -0.976 118.744 119.800 -0.132 0.000 2.135 43 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 43 Q C 1.898 177.741 176.000 -0.262 0.000 0.981 43 Q CA 2.219 57.859 55.803 -0.273 0.000 0.856 43 Q CB 0.056 28.691 28.738 -0.172 0.000 0.902 43 Q HN 0.456 nan 8.270 nan 0.000 0.425 44 T N 1.307 115.837 114.554 -0.040 0.000 2.746 44 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 44 T C 1.785 176.503 174.700 0.030 0.000 1.039 44 T CA 1.252 63.392 62.100 0.068 0.000 1.142 44 T CB -0.199 68.711 68.868 0.070 0.000 0.866 44 T HN 0.253 nan 8.240 nan 0.000 0.444 45 L N 0.451 121.661 121.223 -0.022 0.000 2.042 45 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 45 L C 2.695 179.537 176.870 -0.047 0.000 1.076 45 L CA 1.332 56.158 54.840 -0.022 0.000 0.749 45 L CB -0.580 41.461 42.059 -0.030 0.000 0.893 45 L HN 0.306 nan 8.230 nan 0.000 0.432 46 M N -0.327 119.191 119.600 -0.137 0.000 2.082 46 M HA -0.280 4.200 4.480 -0.000 0.000 0.258 46 M C 2.238 178.477 176.300 -0.103 0.000 1.069 46 M CA 2.123 57.308 55.300 -0.192 0.000 1.102 46 M CB -0.205 32.170 32.600 -0.375 0.000 1.336 46 M HN 0.101 nan 8.290 nan 0.000 0.404 47 F N -0.223 119.728 119.950 0.002 0.000 2.365 47 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 47 F C 1.983 177.784 175.800 0.002 0.000 1.090 47 F CA 0.386 58.387 58.000 0.002 0.000 1.408 47 F CB -0.142 38.859 39.000 0.002 0.000 1.060 47 F HN 0.184 nan 8.300 nan 0.000 0.534 48 I N -0.718 119.947 120.570 0.160 0.000 2.400 48 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 48 I C 2.717 178.874 176.117 0.066 0.000 1.109 48 I CA 1.185 62.542 61.300 0.095 0.000 1.425 48 I CB -0.842 37.196 38.000 0.062 0.000 1.094 48 I HN 0.082 nan 8.210 nan 0.000 0.425 49 G N 0.476 109.304 108.800 0.047 0.000 2.430 49 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 49 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 49 G C 1.697 176.618 174.900 0.035 0.000 1.146 49 G CA 0.435 45.552 45.100 0.028 0.000 0.793 49 G HN 0.161 nan 8.290 nan 0.000 0.537 50 V N 2.179 122.124 119.914 0.051 0.000 2.233 50 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 50 V C 0.437 176.563 176.094 0.054 0.000 1.050 50 V CA 2.408 64.742 62.300 0.057 0.000 1.010 50 V CB -1.199 30.678 31.823 0.090 0.000 0.637 50 V HN 0.279 nan 8.190 nan 0.000 0.444 51 P HA -0.151 nan 4.420 nan 0.000 0.215 51 P C 1.955 179.275 177.300 0.033 0.000 1.153 51 P CA 1.490 64.618 63.100 0.045 0.000 0.853 51 P CB -0.101 31.626 31.700 0.045 0.000 0.788 52 L N -1.007 120.236 121.223 0.033 0.000 2.042 52 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 52 L C 2.486 179.368 176.870 0.021 0.000 1.076 52 L CA 1.825 56.680 54.840 0.024 0.000 0.749 52 L CB -1.162 40.911 42.059 0.022 0.000 0.893 52 L HN -0.030 nan 8.230 nan 0.000 0.432 53 A N -0.887 121.946 122.820 0.022 0.000 1.968 53 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 53 A C 2.135 179.730 177.584 0.018 0.000 1.169 53 A CA 1.078 53.126 52.037 0.018 0.000 0.638 53 A CB -0.220 18.790 19.000 0.016 0.000 0.812 53 A HN 0.321 nan 8.150 nan 0.000 0.446 54 E N 0.063 120.276 120.200 0.022 0.000 2.285 54 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 54 E C 2.225 178.836 176.600 0.019 0.000 0.997 54 E CA 0.798 57.211 56.400 0.022 0.000 0.845 54 E CB -0.451 29.265 29.700 0.026 0.000 0.782 54 E HN 0.565 nan 8.360 nan 0.000 0.491 55 A N 1.172 124.003 122.820 0.019 0.000 1.869 55 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 55 A C 2.537 180.131 177.584 0.015 0.000 1.203 55 A CA 2.140 54.186 52.037 0.016 0.000 0.638 55 A CB -0.844 18.165 19.000 0.015 0.000 0.831 55 A HN 0.165 nan 8.150 nan 0.000 0.450 56 V N 0.125 120.047 119.914 0.014 0.000 2.548 56 V HA -0.097 4.023 4.120 -0.000 0.000 0.249 56 V C -0.327 175.775 176.094 0.014 0.000 1.055 56 V CA 1.940 64.248 62.300 0.013 0.000 1.065 56 V CB -1.467 30.362 31.823 0.011 0.000 0.681 56 V HN 0.376 nan 8.190 nan 0.000 0.462 57 P HA -0.109 nan 4.420 nan 0.000 0.216 57 P C 1.827 179.138 177.300 0.018 0.000 1.150 57 P CA 1.516 64.625 63.100 0.016 0.000 0.837 57 P CB 0.010 31.720 31.700 0.016 0.000 0.786 58 I N -1.397 119.184 120.570 0.018 0.000 2.353 58 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 58 I C 2.185 178.314 176.117 0.021 0.000 1.119 58 I CA 1.170 62.482 61.300 0.020 0.000 1.417 58 I CB -0.429 37.582 38.000 0.019 0.000 1.078 58 I HN -0.126 nan 8.210 nan 0.000 0.421 59 I N 0.894 121.475 120.570 0.018 0.000 2.286 59 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 59 I C 2.752 178.881 176.117 0.020 0.000 1.115 59 I CA 1.347 62.658 61.300 0.018 0.000 1.392 59 I CB -0.456 37.553 38.000 0.015 0.000 1.065 59 I HN 0.169 nan 8.210 nan 0.000 0.418 60 A N 0.804 123.635 122.820 0.018 0.000 1.969 60 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 60 A C 2.265 179.863 177.584 0.023 0.000 1.169 60 A CA 1.102 53.150 52.037 0.018 0.000 0.635 60 A CB -0.480 18.529 19.000 0.015 0.000 0.810 60 A HN 0.294 nan 8.150 nan 0.000 0.445 61 I N -0.175 120.411 120.570 0.026 0.000 2.315 61 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 61 I C 2.468 178.611 176.117 0.043 0.000 1.117 61 I CA 1.113 62.433 61.300 0.033 0.000 1.404 61 I CB -1.013 37.007 38.000 0.033 0.000 1.071 61 I HN 0.145 nan 8.210 nan 0.000 0.419 62 V N 1.078 121.016 119.914 0.039 0.000 2.295 62 V HA -0.254 3.865 4.120 -0.000 0.000 0.246 62 V C 2.459 178.582 176.094 0.048 0.000 1.049 62 V CA 1.584 63.912 62.300 0.045 0.000 1.024 62 V CB -0.309 31.534 31.823 0.034 0.000 0.648 62 V HN 0.270 nan 8.190 nan 0.000 0.447 63 I N -0.070 120.520 120.570 0.034 0.000 2.286 63 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 63 I C 2.697 178.830 176.117 0.026 0.000 1.115 63 I CA 1.706 63.022 61.300 0.027 0.000 1.392 63 I CB -0.327 37.684 38.000 0.017 0.000 1.065 63 I HN 0.347 nan 8.210 nan 0.000 0.418 64 S N 0.956 116.674 115.700 0.029 0.000 2.368 64 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 64 S C 2.037 176.655 174.600 0.030 0.000 1.030 64 S CA 1.303 59.517 58.200 0.023 0.000 0.999 64 S CB -0.243 62.974 63.200 0.029 0.000 0.844 64 S HN 0.358 nan 8.310 nan 0.000 0.459 65 L N 0.877 122.148 121.223 0.080 0.000 2.093 65 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 65 L C 2.399 179.371 176.870 0.169 0.000 1.085 65 L CA 0.916 55.859 54.840 0.172 0.000 0.755 65 L CB -0.503 41.687 42.059 0.218 0.000 0.904 65 L HN 0.337 nan 8.230 nan 0.000 0.435 66 L N -0.449 120.835 121.223 0.102 0.000 2.131 66 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 66 L C 2.396 179.283 176.870 0.027 0.000 1.092 66 L CA 1.211 56.099 54.840 0.080 0.000 0.759 66 L CB -0.355 41.734 42.059 0.051 0.000 0.903 66 L HN 0.253 nan 8.230 nan 0.000 0.435 67 I N -0.717 119.845 120.570 -0.013 0.000 2.439 67 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 67 I C 2.291 178.326 176.117 -0.137 0.000 1.139 67 I CA 1.020 62.283 61.300 -0.061 0.000 1.438 67 I CB -0.012 37.955 38.000 -0.055 0.000 1.085 67 I HN 0.239 nan 8.210 nan 0.000 0.427 68 L N -0.689 120.403 121.223 -0.219 0.000 2.270 68 L HA 0.053 4.393 4.340 -0.000 0.000 0.210 68 L C 0.238 176.691 176.870 -0.694 0.000 1.104 68 L CA 0.699 55.229 54.840 -0.517 0.000 0.804 68 L CB 0.218 41.791 42.059 -0.811 0.000 0.937 68 L HN 0.061 nan 8.230 nan 0.000 0.450 69 F N 0.000 119.962 119.950 0.020 0.000 0.000 69 F HA 0.000 4.527 4.527 0.000 0.000 0.000 69 F CA 0.000 58.010 58.000 0.016 0.000 0.000 69 F CB 0.000 39.012 39.000 0.020 0.000 0.000 69 F HN 0.000 nan 8.300 nan 0.000 0.000