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_J 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 51.867 52.037 -0.283 0.000 0.836 2 A CB 0.000 18.735 19.000 -0.442 0.000 0.831 3 F N 0.918 120.830 119.950 -0.064 0.000 2.084 3 F HA -0.051 4.475 4.527 -0.000 0.000 0.296 3 F C 2.238 178.009 175.800 -0.047 0.000 1.111 3 F CA 1.618 59.579 58.000 -0.064 0.000 1.224 3 F CB -0.213 38.755 39.000 -0.054 0.000 0.991 3 F HN 0.220 nan 8.300 nan 0.000 0.471 4 L N 0.171 121.482 121.223 0.147 0.000 1.990 4 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 4 L C 2.730 179.622 176.870 0.038 0.000 1.072 4 L CA 1.747 56.630 54.840 0.073 0.000 0.755 4 L CB -1.179 40.908 42.059 0.046 0.000 0.889 4 L HN 0.297 nan 8.230 nan 0.000 0.432 5 G N -1.111 107.696 108.800 0.012 0.000 2.459 5 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 5 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 5 G C 1.659 176.561 174.900 0.002 0.000 1.183 5 G CA 0.873 45.971 45.100 -0.004 0.000 0.776 5 G HN 0.555 nan 8.290 nan 0.000 0.552 6 A N 1.018 123.839 122.820 0.002 0.000 1.940 6 A HA 0.202 4.522 4.320 -0.000 0.000 0.219 6 A C 2.793 180.391 177.584 0.023 0.000 1.176 6 A CA 2.452 54.493 52.037 0.007 0.000 0.631 6 A CB -0.714 18.287 19.000 0.002 0.000 0.814 6 A HN 0.844 nan 8.150 nan 0.000 0.446 7 A N -0.276 122.565 122.820 0.035 0.000 1.897 7 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 7 A C 2.108 179.704 177.584 0.020 0.000 1.181 7 A CA 1.340 53.395 52.037 0.029 0.000 0.620 7 A CB -0.520 18.500 19.000 0.033 0.000 0.821 7 A HN 0.477 nan 8.150 nan 0.000 0.443 8 I N -0.203 120.378 120.570 0.018 0.000 2.226 8 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 8 I C 2.952 179.076 176.117 0.012 0.000 1.100 8 I CA 1.027 62.335 61.300 0.013 0.000 1.374 8 I CB -0.288 37.718 38.000 0.011 0.000 1.057 8 I HN 0.357 nan 8.210 nan 0.000 0.413 9 A N 0.668 123.495 122.820 0.012 0.000 1.873 9 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 9 A C 2.516 180.109 177.584 0.016 0.000 1.186 9 A CA 1.803 53.847 52.037 0.012 0.000 0.616 9 A CB -0.801 18.205 19.000 0.011 0.000 0.823 9 A HN 0.417 nan 8.150 nan 0.000 0.442 10 A N -0.660 122.171 122.820 0.018 0.000 1.929 10 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 10 A C 2.354 179.949 177.584 0.018 0.000 1.176 10 A CA 1.730 53.780 52.037 0.021 0.000 0.628 10 A CB -1.201 17.814 19.000 0.025 0.000 0.816 10 A HN 0.667 nan 8.150 nan 0.000 0.444 11 G N -0.214 108.595 108.800 0.015 0.000 2.402 11 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 11 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 11 G C 1.537 176.444 174.900 0.011 0.000 1.162 11 G CA 0.910 46.018 45.100 0.013 0.000 0.777 11 G HN 0.402 nan 8.290 nan 0.000 0.539 12 L N 0.621 121.851 121.223 0.011 0.000 2.093 12 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 12 L C 3.388 180.264 176.870 0.011 0.000 1.085 12 L CA 0.947 55.794 54.840 0.010 0.000 0.755 12 L CB -0.414 41.651 42.059 0.009 0.000 0.904 12 L HN 0.316 nan 8.230 nan 0.000 0.435 13 A N 0.085 122.913 122.820 0.013 0.000 1.972 13 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 13 A C 2.509 180.102 177.584 0.015 0.000 1.169 13 A CA 1.660 53.706 52.037 0.015 0.000 0.635 13 A CB -0.513 18.497 19.000 0.017 0.000 0.810 13 A HN 0.410 nan 8.150 nan 0.000 0.446 14 A N -0.635 122.194 122.820 0.015 0.000 1.897 14 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 14 A C 2.216 179.807 177.584 0.012 0.000 1.181 14 A CA 1.589 53.634 52.037 0.014 0.000 0.620 14 A CB -0.824 18.184 19.000 0.014 0.000 0.821 14 A HN 0.337 nan 8.150 nan 0.000 0.443 15 V N 0.012 119.933 119.914 0.011 0.000 2.261 15 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 15 V C 3.076 179.176 176.094 0.010 0.000 1.047 15 V CA 1.977 64.282 62.300 0.009 0.000 1.015 15 V CB -1.330 30.498 31.823 0.008 0.000 0.642 15 V HN 0.619 nan 8.190 nan 0.000 0.446 16 A N 0.560 123.386 122.820 0.010 0.000 1.859 16 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 16 A C 2.444 180.035 177.584 0.012 0.000 1.198 16 A CA 2.376 54.419 52.037 0.010 0.000 0.629 16 A CB -1.503 17.503 19.000 0.011 0.000 0.830 16 A HN 0.534 nan 8.150 nan 0.000 0.446 17 G N -0.869 107.939 108.800 0.014 0.000 2.421 17 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.216 17 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.216 17 G C 1.801 176.711 174.900 0.016 0.000 1.171 17 G CA 1.780 46.890 45.100 0.016 0.000 0.775 17 G HN 0.888 nan 8.290 nan 0.000 0.543 18 A N 0.907 123.735 122.820 0.014 0.000 1.883 18 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 18 A C 2.353 179.944 177.584 0.011 0.000 1.186 18 A CA 1.651 53.696 52.037 0.013 0.000 0.624 18 A CB -0.332 18.676 19.000 0.012 0.000 0.822 18 A HN 0.278 nan 8.150 nan 0.000 0.444 19 I N -0.004 120.571 120.570 0.009 0.000 2.252 19 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 19 I C 2.937 179.058 176.117 0.007 0.000 1.102 19 I CA 1.283 62.588 61.300 0.007 0.000 1.385 19 I CB -1.754 36.249 38.000 0.006 0.000 1.064 19 I HN 0.358 nan 8.210 nan 0.000 0.414 20 A N 0.781 123.606 122.820 0.009 0.000 1.883 20 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 20 A C 2.568 180.158 177.584 0.009 0.000 1.186 20 A CA 1.953 53.995 52.037 0.009 0.000 0.624 20 A CB -1.024 17.982 19.000 0.011 0.000 0.822 20 A HN 0.239 nan 8.150 nan 0.000 0.444 21 V N -0.108 119.814 119.914 0.013 0.000 2.332 21 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 21 V C 3.062 179.160 176.094 0.007 0.000 1.055 21 V CA 2.008 64.317 62.300 0.015 0.000 1.038 21 V CB -1.318 30.518 31.823 0.022 0.000 0.651 21 V HN 0.638 nan 8.190 nan 0.000 0.450 22 A N 0.016 122.839 122.820 0.006 0.000 1.883 22 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 22 A C 2.177 179.760 177.584 -0.003 0.000 1.186 22 A CA 2.160 54.198 52.037 0.002 0.000 0.624 22 A CB -0.629 18.373 19.000 0.003 0.000 0.822 22 A HN 0.494 nan 8.150 nan 0.000 0.444 23 I N -0.293 120.276 120.570 -0.002 0.000 2.194 23 I HA -0.298 3.872 4.170 -0.000 0.000 0.246 23 I C 2.291 178.402 176.117 -0.010 0.000 1.093 23 I CA 1.533 62.830 61.300 -0.005 0.000 1.355 23 I CB -0.268 37.731 38.000 -0.002 0.000 1.046 23 I HN 0.336 nan 8.210 nan 0.000 0.413 24 I N -0.590 119.974 120.570 -0.010 0.000 2.286 24 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 24 I C 2.418 178.516 176.117 -0.032 0.000 1.104 24 I CA 0.893 62.182 61.300 -0.018 0.000 1.397 24 I CB -0.250 37.743 38.000 -0.013 0.000 1.072 24 I HN 0.005 nan 8.210 nan 0.000 0.417 25 V N 1.046 120.943 119.914 -0.028 0.000 2.358 25 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 25 V C 2.528 178.601 176.094 -0.035 0.000 1.047 25 V CA 1.773 64.050 62.300 -0.039 0.000 1.035 25 V CB -0.662 31.147 31.823 -0.023 0.000 0.658 25 V HN 0.400 nan 8.190 nan 0.000 0.452 26 K N 0.464 120.851 120.400 -0.023 0.000 2.009 26 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 26 K C 2.226 178.811 176.600 -0.024 0.000 1.049 26 K CA 1.823 58.098 56.287 -0.020 0.000 0.929 26 K CB -0.409 32.083 32.500 -0.013 0.000 0.714 26 K HN 0.408 nan 8.250 nan 0.000 0.440 27 A N 0.585 123.391 122.820 -0.024 0.000 1.908 27 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 27 A C 2.177 179.741 177.584 -0.034 0.000 1.181 27 A CA 2.374 54.395 52.037 -0.025 0.000 0.627 27 A CB -1.083 17.904 19.000 -0.023 0.000 0.818 27 A HN 0.515 nan 8.150 nan 0.000 0.445 28 T N 0.104 114.629 114.554 -0.047 0.000 2.746 28 T HA -0.073 4.276 4.350 -0.000 0.000 0.267 28 T C 1.799 176.466 174.700 -0.054 0.000 1.039 28 T CA 1.485 63.546 62.100 -0.064 0.000 1.142 28 T CB -0.365 68.443 68.868 -0.100 0.000 0.866 28 T HN 0.428 nan 8.240 nan 0.000 0.444 29 I N 0.845 121.389 120.570 -0.044 0.000 2.252 29 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 29 I C 2.673 178.774 176.117 -0.026 0.000 1.102 29 I CA 1.294 62.574 61.300 -0.034 0.000 1.385 29 I CB -0.299 37.684 38.000 -0.027 0.000 1.064 29 I HN 0.306 nan 8.210 nan 0.000 0.414 30 E N 0.645 120.830 120.200 -0.024 0.000 2.051 30 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 30 E C 2.302 178.890 176.600 -0.020 0.000 0.991 30 E CA 1.256 57.645 56.400 -0.019 0.000 0.799 30 E CB -0.365 29.325 29.700 -0.016 0.000 0.748 30 E HN 0.589 nan 8.360 nan 0.000 0.449 31 G N 0.644 109.430 108.800 -0.024 0.000 2.418 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 31 G C 1.635 176.521 174.900 -0.024 0.000 1.158 31 G CA 1.323 46.409 45.100 -0.023 0.000 0.771 31 G HN 0.186 nan 8.290 nan 0.000 0.545 32 T N 0.839 115.376 114.554 -0.028 0.000 2.821 32 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 32 T C 2.644 177.333 174.700 -0.019 0.000 1.046 32 T CA 1.665 63.749 62.100 -0.027 0.000 1.139 32 T CB -0.385 68.463 68.868 -0.034 0.000 0.871 32 T HN 0.283 nan 8.240 nan 0.000 0.454 33 T N 1.749 116.292 114.554 -0.018 0.000 2.708 33 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 33 T C 2.164 176.857 174.700 -0.011 0.000 1.037 33 T CA 1.037 63.129 62.100 -0.013 0.000 1.146 33 T CB -0.137 68.724 68.868 -0.012 0.000 0.865 33 T HN 0.323 nan 8.240 nan 0.000 0.435 34 R N 0.552 121.044 120.500 -0.012 0.000 2.115 34 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 34 R C 0.636 176.930 176.300 -0.010 0.000 1.100 34 R CA 0.848 56.942 56.100 -0.010 0.000 0.980 34 R CB 0.196 30.490 30.300 -0.010 0.000 0.875 34 R HN 0.297 nan 8.270 nan 0.000 0.445 35 Q N -0.625 119.168 119.800 -0.011 0.000 3.090 35 Q HA 0.191 4.531 4.340 -0.000 0.000 0.241 35 Q C -2.310 173.683 176.000 -0.012 0.000 0.958 35 Q CA -1.583 54.213 55.803 -0.011 0.000 0.715 35 Q CB 1.821 30.552 28.738 -0.011 0.000 1.298 35 Q HN 0.037 nan 8.270 nan 0.000 0.468 36 P HA -0.145 nan 4.420 nan 0.000 0.221 36 P C 0.641 177.936 177.300 -0.009 0.000 1.145 36 P CA 1.226 64.320 63.100 -0.010 0.000 0.795 36 P CB 0.457 32.153 31.700 -0.007 0.000 0.775 37 E N -0.925 119.271 120.200 -0.007 0.000 2.482 37 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 37 E C 1.047 177.643 176.600 -0.007 0.000 1.047 37 E CA 0.263 56.660 56.400 -0.005 0.000 0.869 37 E CB -0.255 29.443 29.700 -0.004 0.000 0.836 37 E HN 0.317 nan 8.360 nan 0.000 0.520 38 L N 0.619 121.835 121.223 -0.010 0.000 2.741 38 L HA 0.179 4.519 4.340 -0.000 0.000 0.237 38 L C 2.043 178.901 176.870 -0.020 0.000 1.178 38 L CA -0.296 54.536 54.840 -0.013 0.000 0.973 38 L CB -0.029 42.021 42.059 -0.014 0.000 1.255 38 L HN 0.036 nan 8.230 nan 0.000 0.498 39 R N 1.419 121.908 120.500 -0.019 0.000 2.097 39 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 39 R C 2.034 178.315 176.300 -0.031 0.000 1.135 39 R CA 2.099 58.183 56.100 -0.026 0.000 0.934 39 R CB -0.590 29.700 30.300 -0.017 0.000 0.846 39 R HN 0.416 nan 8.270 nan 0.000 0.431 40 G N -0.436 108.356 108.800 -0.014 0.000 2.421 40 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 40 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 40 G C 1.449 176.343 174.900 -0.010 0.000 1.171 40 G CA 1.393 46.491 45.100 -0.003 0.000 0.775 40 G HN 0.395 nan 8.290 nan 0.000 0.543 41 T N 1.573 116.121 114.554 -0.010 0.000 2.665 41 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 41 T C 2.390 177.073 174.700 -0.027 0.000 1.035 41 T CA 1.282 63.376 62.100 -0.011 0.000 1.151 41 T CB -0.260 68.602 68.868 -0.010 0.000 0.862 41 T HN 0.163 nan 8.240 nan 0.000 0.438 42 L N 0.512 121.709 121.223 -0.044 0.000 2.109 42 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 42 L C 2.910 179.711 176.870 -0.116 0.000 1.086 42 L CA 1.109 55.910 54.840 -0.064 0.000 0.760 42 L CB -0.613 41.410 42.059 -0.061 0.000 0.910 42 L HN 0.304 nan 8.230 nan 0.000 0.437 43 Q N 0.003 119.717 119.800 -0.143 0.000 2.135 43 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 43 Q C 2.013 177.835 176.000 -0.296 0.000 0.981 43 Q CA 2.131 57.760 55.803 -0.290 0.000 0.856 43 Q CB 0.040 28.644 28.738 -0.224 0.000 0.902 43 Q HN 0.396 nan 8.270 nan 0.000 0.425 44 T N 1.157 115.667 114.554 -0.073 0.000 2.746 44 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 44 T C 1.728 176.438 174.700 0.018 0.000 1.039 44 T CA 1.147 63.271 62.100 0.040 0.000 1.142 44 T CB -0.131 68.770 68.868 0.055 0.000 0.866 44 T HN 0.260 nan 8.240 nan 0.000 0.444 45 L N 0.339 121.544 121.223 -0.031 0.000 2.056 45 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 45 L C 2.673 179.521 176.870 -0.038 0.000 1.078 45 L CA 1.143 55.970 54.840 -0.022 0.000 0.749 45 L CB -0.534 41.507 42.059 -0.029 0.000 0.901 45 L HN 0.300 nan 8.230 nan 0.000 0.433 46 M N -0.430 119.097 119.600 -0.121 0.000 2.080 46 M HA -0.268 4.212 4.480 -0.000 0.000 0.260 46 M C 2.223 178.497 176.300 -0.043 0.000 1.068 46 M CA 2.100 57.308 55.300 -0.154 0.000 1.109 46 M CB -0.158 32.244 32.600 -0.329 0.000 1.342 46 M HN 0.119 nan 8.290 nan 0.000 0.405 47 F N -0.353 119.599 119.950 0.002 0.000 2.407 47 F HA -0.131 4.396 4.527 0.000 0.000 0.299 47 F C 2.002 177.803 175.800 0.002 0.000 1.097 47 F CA 0.336 58.338 58.000 0.002 0.000 1.422 47 F CB -0.045 38.956 39.000 0.002 0.000 1.067 47 F HN 0.161 nan 8.300 nan 0.000 0.539 48 I N -0.671 120.001 120.570 0.171 0.000 2.339 48 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 48 I C 2.746 178.906 176.117 0.071 0.000 1.096 48 I CA 1.156 62.515 61.300 0.098 0.000 1.408 48 I CB -0.849 37.190 38.000 0.065 0.000 1.092 48 I HN 0.074 nan 8.210 nan 0.000 0.423 49 G N 0.501 109.334 108.800 0.055 0.000 2.408 49 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 49 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 49 G C 1.715 176.641 174.900 0.042 0.000 1.150 49 G CA 0.625 45.746 45.100 0.035 0.000 0.776 49 G HN 0.184 nan 8.290 nan 0.000 0.542 50 V N 2.142 122.094 119.914 0.063 0.000 2.255 50 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 50 V C 0.424 176.553 176.094 0.057 0.000 1.051 50 V CA 2.383 64.722 62.300 0.065 0.000 1.018 50 V CB -1.044 30.840 31.823 0.102 0.000 0.641 50 V HN 0.297 nan 8.190 nan 0.000 0.445 51 P HA -0.141 nan 4.420 nan 0.000 0.215 51 P C 1.946 179.265 177.300 0.032 0.000 1.153 51 P CA 1.460 64.586 63.100 0.043 0.000 0.853 51 P CB -0.091 31.633 31.700 0.040 0.000 0.788 52 L N -0.929 120.314 121.223 0.032 0.000 2.012 52 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 52 L C 2.506 179.388 176.870 0.021 0.000 1.073 52 L CA 1.871 56.726 54.840 0.024 0.000 0.748 52 L CB -1.257 40.816 42.059 0.023 0.000 0.891 52 L HN -0.031 nan 8.230 nan 0.000 0.431 53 A N -0.769 122.065 122.820 0.023 0.000 1.969 53 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 53 A C 2.121 179.717 177.584 0.020 0.000 1.169 53 A CA 1.144 53.193 52.037 0.019 0.000 0.635 53 A CB -0.244 18.767 19.000 0.019 0.000 0.810 53 A HN 0.349 nan 8.150 nan 0.000 0.445 54 E N -0.031 120.183 120.200 0.023 0.000 2.427 54 E HA 0.052 4.402 4.350 -0.000 0.000 0.196 54 E C 2.138 178.749 176.600 0.019 0.000 1.028 54 E CA 0.710 57.123 56.400 0.022 0.000 0.864 54 E CB -0.266 29.450 29.700 0.026 0.000 0.813 54 E HN 0.589 nan 8.360 nan 0.000 0.514 55 A N 1.146 123.977 122.820 0.018 0.000 1.851 55 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 55 A C 2.531 180.124 177.584 0.015 0.000 1.195 55 A CA 1.648 53.695 52.037 0.016 0.000 0.622 55 A CB -0.748 18.261 19.000 0.015 0.000 0.831 55 A HN 0.141 nan 8.150 nan 0.000 0.444 56 V N 0.347 120.269 119.914 0.014 0.000 2.427 56 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 56 V C -0.253 175.850 176.094 0.014 0.000 1.051 56 V CA 2.179 64.487 62.300 0.013 0.000 1.048 56 V CB -1.599 30.231 31.823 0.011 0.000 0.666 56 V HN 0.366 nan 8.190 nan 0.000 0.456 57 P HA -0.129 nan 4.420 nan 0.000 0.216 57 P C 1.839 179.150 177.300 0.018 0.000 1.150 57 P CA 1.557 64.667 63.100 0.016 0.000 0.837 57 P CB -0.033 31.677 31.700 0.017 0.000 0.786 58 I N -1.474 119.107 120.570 0.018 0.000 2.315 58 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 58 I C 2.217 178.346 176.117 0.020 0.000 1.117 58 I CA 1.284 62.596 61.300 0.019 0.000 1.404 58 I CB -0.478 37.533 38.000 0.018 0.000 1.071 58 I HN -0.112 nan 8.210 nan 0.000 0.419 59 I N 0.864 121.444 120.570 0.018 0.000 2.226 59 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 59 I C 2.761 178.889 176.117 0.019 0.000 1.100 59 I CA 1.351 62.661 61.300 0.017 0.000 1.374 59 I CB -0.410 37.598 38.000 0.014 0.000 1.057 59 I HN 0.169 nan 8.210 nan 0.000 0.413 60 A N 0.677 123.508 122.820 0.018 0.000 2.019 60 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 60 A C 2.251 179.849 177.584 0.023 0.000 1.164 60 A CA 1.234 53.282 52.037 0.018 0.000 0.644 60 A CB -0.521 18.488 19.000 0.016 0.000 0.805 60 A HN 0.327 nan 8.150 nan 0.000 0.449 61 I N -0.343 120.243 120.570 0.026 0.000 2.353 61 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 61 I C 2.425 178.568 176.117 0.044 0.000 1.119 61 I CA 0.970 62.291 61.300 0.034 0.000 1.417 61 I CB -0.916 37.104 38.000 0.033 0.000 1.078 61 I HN 0.141 nan 8.210 nan 0.000 0.421 62 V N 1.326 121.263 119.914 0.038 0.000 2.295 62 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 62 V C 2.454 178.577 176.094 0.048 0.000 1.049 62 V CA 1.680 64.006 62.300 0.044 0.000 1.024 62 V CB -0.367 31.476 31.823 0.032 0.000 0.648 62 V HN 0.263 nan 8.190 nan 0.000 0.447 63 I N -0.134 120.457 120.570 0.034 0.000 2.361 63 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 63 I C 2.692 178.827 176.117 0.029 0.000 1.133 63 I CA 1.640 62.957 61.300 0.028 0.000 1.413 63 I CB -0.385 37.626 38.000 0.018 0.000 1.073 63 I HN 0.298 nan 8.210 nan 0.000 0.424 64 S N 0.910 116.630 115.700 0.032 0.000 2.359 64 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 64 S C 2.010 176.632 174.600 0.036 0.000 1.035 64 S CA 1.432 59.648 58.200 0.027 0.000 1.018 64 S CB -0.231 62.989 63.200 0.034 0.000 0.876 64 S HN 0.344 nan 8.310 nan 0.000 0.448 65 L N 0.905 122.183 121.223 0.092 0.000 2.109 65 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 65 L C 2.365 179.365 176.870 0.218 0.000 1.086 65 L CA 0.737 55.698 54.840 0.201 0.000 0.760 65 L CB -0.494 41.718 42.059 0.254 0.000 0.910 65 L HN 0.314 nan 8.230 nan 0.000 0.437 66 L N -0.303 120.996 121.223 0.126 0.000 2.083 66 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 66 L C 2.444 179.343 176.870 0.047 0.000 1.083 66 L CA 1.383 56.283 54.840 0.099 0.000 0.752 66 L CB -0.375 41.718 42.059 0.057 0.000 0.899 66 L HN 0.251 nan 8.230 nan 0.000 0.433 67 I N -0.716 119.855 120.570 0.001 0.000 2.439 67 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 67 I C 2.295 178.326 176.117 -0.143 0.000 1.139 67 I CA 1.032 62.297 61.300 -0.058 0.000 1.438 67 I CB 0.001 37.969 38.000 -0.053 0.000 1.085 67 I HN 0.255 nan 8.210 nan 0.000 0.427 68 L N -0.639 120.458 121.223 -0.210 0.000 2.418 68 L HA 0.068 4.408 4.340 -0.000 0.000 0.218 68 L C 0.198 176.605 176.870 -0.770 0.000 1.125 68 L CA 0.609 55.138 54.840 -0.520 0.000 0.835 68 L CB 0.244 41.880 42.059 -0.705 0.000 0.953 68 L HN 0.049 nan 8.230 nan 0.000 0.454 69 F N 0.000 119.948 119.950 -0.004 0.000 0.000 69 F HA 0.000 4.527 4.527 0.000 0.000 0.000 69 F CA 0.000 57.998 58.000 -0.003 0.000 0.000 69 F CB 0.000 39.005 39.000 0.008 0.000 0.000 69 F HN 0.000 nan 8.300 nan 0.000 0.000