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_E 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 0.000 177.436 177.584 -0.247 0.000 1.274 2 A CA 0.000 51.858 52.037 -0.298 0.000 0.836 2 A CB 0.000 18.738 19.000 -0.436 0.000 0.831 3 F N 0.680 120.597 119.950 -0.056 0.000 2.102 3 F HA -0.037 4.491 4.527 0.001 0.000 0.298 3 F C 2.097 177.869 175.800 -0.047 0.000 1.105 3 F CA 1.740 59.706 58.000 -0.057 0.000 1.239 3 F CB -0.635 38.342 39.000 -0.039 0.000 0.991 3 F HN 0.326 nan 8.300 nan 0.000 0.474 4 L N 0.692 122.002 121.223 0.146 0.000 2.046 4 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 4 L C 2.400 179.288 176.870 0.029 0.000 1.077 4 L CA 2.175 57.059 54.840 0.073 0.000 0.747 4 L CB -1.549 40.541 42.059 0.052 0.000 0.896 4 L HN 0.142 nan 8.230 nan 0.000 0.432 5 G N -0.866 107.934 108.800 -0.000 0.000 2.459 5 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 5 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 5 G C 1.607 176.495 174.900 -0.019 0.000 1.183 5 G CA 1.092 46.180 45.100 -0.020 0.000 0.776 5 G HN 0.672 nan 8.290 nan 0.000 0.552 6 A N 1.118 123.923 122.820 -0.025 0.000 1.902 6 A HA 0.243 4.563 4.320 -0.000 0.000 0.217 6 A C 2.841 180.422 177.584 -0.005 0.000 1.181 6 A CA 2.369 54.387 52.037 -0.031 0.000 0.623 6 A CB -0.852 18.114 19.000 -0.056 0.000 0.818 6 A HN 0.875 nan 8.150 nan 0.000 0.443 7 A N -0.005 122.826 122.820 0.018 0.000 1.883 7 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 7 A C 2.138 179.727 177.584 0.008 0.000 1.186 7 A CA 1.661 53.708 52.037 0.017 0.000 0.624 7 A CB -0.637 18.379 19.000 0.028 0.000 0.822 7 A HN 0.508 nan 8.150 nan 0.000 0.444 8 I N -0.398 120.176 120.570 0.007 0.000 2.179 8 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 8 I C 3.003 179.120 176.117 -0.000 0.000 1.088 8 I CA 1.025 62.327 61.300 0.003 0.000 1.357 8 I CB -0.370 37.631 38.000 0.001 0.000 1.051 8 I HN 0.369 nan 8.210 nan 0.000 0.409 9 A N 0.763 123.581 122.820 -0.004 0.000 1.883 9 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 9 A C 2.527 180.111 177.584 -0.001 0.000 1.186 9 A CA 2.138 54.172 52.037 -0.005 0.000 0.624 9 A CB -0.963 18.030 19.000 -0.012 0.000 0.822 9 A HN 0.440 nan 8.150 nan 0.000 0.444 10 A N -0.664 122.155 122.820 -0.001 0.000 1.873 10 A HA 0.175 4.495 4.320 -0.000 0.000 0.215 10 A C 2.453 180.040 177.584 0.005 0.000 1.186 10 A CA 1.893 53.932 52.037 0.003 0.000 0.616 10 A CB -1.457 17.545 19.000 0.004 0.000 0.823 10 A HN 0.759 nan 8.150 nan 0.000 0.442 11 G N -0.038 108.765 108.800 0.005 0.000 2.446 11 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 11 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 11 G C 1.560 176.462 174.900 0.004 0.000 1.168 11 G CA 1.153 46.256 45.100 0.005 0.000 0.771 11 G HN 0.427 nan 8.290 nan 0.000 0.551 12 L N 0.583 121.808 121.223 0.003 0.000 2.093 12 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 12 L C 3.415 180.287 176.870 0.004 0.000 1.085 12 L CA 0.793 55.635 54.840 0.003 0.000 0.755 12 L CB -0.402 41.658 42.059 0.002 0.000 0.904 12 L HN 0.313 nan 8.230 nan 0.000 0.435 13 A N 0.323 123.146 122.820 0.005 0.000 1.908 13 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 13 A C 2.563 180.152 177.584 0.008 0.000 1.181 13 A CA 1.855 53.896 52.037 0.007 0.000 0.627 13 A CB -0.714 18.290 19.000 0.007 0.000 0.818 13 A HN 0.398 nan 8.150 nan 0.000 0.445 14 A N -0.552 122.273 122.820 0.008 0.000 1.865 14 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 14 A C 2.266 179.854 177.584 0.008 0.000 1.191 14 A CA 1.987 54.029 52.037 0.009 0.000 0.623 14 A CB -1.104 17.901 19.000 0.008 0.000 0.826 14 A HN 0.428 nan 8.150 nan 0.000 0.444 15 V N -0.108 119.810 119.914 0.006 0.000 2.255 15 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 15 V C 3.085 179.183 176.094 0.006 0.000 1.051 15 V CA 2.103 64.406 62.300 0.005 0.000 1.018 15 V CB -1.420 30.405 31.823 0.004 0.000 0.641 15 V HN 0.652 nan 8.190 nan 0.000 0.445 16 A N 0.531 123.354 122.820 0.006 0.000 1.859 16 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 16 A C 2.437 180.026 177.584 0.008 0.000 1.198 16 A CA 2.395 54.435 52.037 0.006 0.000 0.629 16 A CB -1.464 17.539 19.000 0.006 0.000 0.830 16 A HN 0.546 nan 8.150 nan 0.000 0.446 17 G N -0.919 107.887 108.800 0.009 0.000 2.421 17 G HA2 0.025 3.985 3.960 -0.000 0.000 0.216 17 G HA3 0.025 3.985 3.960 -0.000 0.000 0.216 17 G C 1.790 176.697 174.900 0.012 0.000 1.171 17 G CA 1.636 46.743 45.100 0.012 0.000 0.775 17 G HN 0.869 nan 8.290 nan 0.000 0.543 18 A N 0.831 123.657 122.820 0.011 0.000 1.877 18 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 18 A C 2.345 179.934 177.584 0.008 0.000 1.186 18 A CA 1.539 53.582 52.037 0.010 0.000 0.620 18 A CB -0.290 18.716 19.000 0.009 0.000 0.822 18 A HN 0.280 nan 8.150 nan 0.000 0.443 19 I N -0.106 120.467 120.570 0.006 0.000 2.286 19 I HA -0.163 4.006 4.170 -0.000 0.000 0.245 19 I C 2.963 179.081 176.117 0.003 0.000 1.104 19 I CA 1.194 62.496 61.300 0.004 0.000 1.397 19 I CB -1.743 36.258 38.000 0.003 0.000 1.072 19 I HN 0.352 nan 8.210 nan 0.000 0.417 20 A N 0.966 123.789 122.820 0.005 0.000 1.892 20 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 20 A C 2.577 180.163 177.584 0.004 0.000 1.188 20 A CA 2.323 54.363 52.037 0.004 0.000 0.631 20 A CB -1.101 17.903 19.000 0.007 0.000 0.822 20 A HN 0.241 nan 8.150 nan 0.000 0.447 21 V N -0.227 119.692 119.914 0.008 0.000 2.295 21 V HA -0.256 3.863 4.120 -0.000 0.000 0.246 21 V C 3.079 179.173 176.094 0.001 0.000 1.049 21 V CA 2.019 64.324 62.300 0.008 0.000 1.024 21 V CB -1.372 30.461 31.823 0.016 0.000 0.648 21 V HN 0.659 nan 8.190 nan 0.000 0.447 22 A N 0.107 122.928 122.820 0.001 0.000 1.873 22 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 22 A C 2.179 179.759 177.584 -0.007 0.000 1.193 22 A CA 2.330 54.365 52.037 -0.003 0.000 0.629 22 A CB -0.687 18.312 19.000 -0.000 0.000 0.826 22 A HN 0.513 nan 8.150 nan 0.000 0.447 23 I N -0.551 120.015 120.570 -0.006 0.000 2.194 23 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 23 I C 2.331 178.439 176.117 -0.014 0.000 1.093 23 I CA 1.567 62.862 61.300 -0.009 0.000 1.355 23 I CB -0.307 37.690 38.000 -0.006 0.000 1.046 23 I HN 0.344 nan 8.210 nan 0.000 0.413 24 I N -0.457 120.103 120.570 -0.016 0.000 2.233 24 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 24 I C 2.444 178.537 176.117 -0.040 0.000 1.093 24 I CA 0.917 62.202 61.300 -0.025 0.000 1.380 24 I CB -0.205 37.782 38.000 -0.021 0.000 1.067 24 I HN -0.020 nan 8.210 nan 0.000 0.413 25 V N 1.153 121.046 119.914 -0.035 0.000 2.343 25 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 25 V C 2.513 178.583 176.094 -0.039 0.000 1.051 25 V CA 1.885 64.158 62.300 -0.045 0.000 1.036 25 V CB -0.709 31.097 31.823 -0.029 0.000 0.654 25 V HN 0.420 nan 8.190 nan 0.000 0.451 26 K N 0.501 120.885 120.400 -0.027 0.000 2.026 26 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 26 K C 2.204 178.789 176.600 -0.026 0.000 1.048 26 K CA 1.648 57.921 56.287 -0.023 0.000 0.929 26 K CB -0.356 32.135 32.500 -0.016 0.000 0.713 26 K HN 0.407 nan 8.250 nan 0.000 0.439 27 A N 0.602 123.405 122.820 -0.028 0.000 1.940 27 A HA -0.149 4.170 4.320 -0.000 0.000 0.219 27 A C 2.149 179.710 177.584 -0.038 0.000 1.176 27 A CA 2.253 54.273 52.037 -0.029 0.000 0.631 27 A CB -0.970 18.013 19.000 -0.028 0.000 0.814 27 A HN 0.481 nan 8.150 nan 0.000 0.446 28 T N 0.002 114.525 114.554 -0.052 0.000 2.812 28 T HA -0.011 4.339 4.350 -0.000 0.000 0.264 28 T C 1.787 176.454 174.700 -0.057 0.000 1.042 28 T CA 1.350 63.409 62.100 -0.068 0.000 1.140 28 T CB -0.325 68.479 68.868 -0.107 0.000 0.870 28 T HN 0.422 nan 8.240 nan 0.000 0.445 29 I N 0.906 121.449 120.570 -0.047 0.000 2.252 29 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 29 I C 2.649 178.750 176.117 -0.027 0.000 1.102 29 I CA 1.281 62.560 61.300 -0.035 0.000 1.385 29 I CB -0.286 37.698 38.000 -0.028 0.000 1.064 29 I HN 0.298 nan 8.210 nan 0.000 0.414 30 E N 0.635 120.820 120.200 -0.025 0.000 2.072 30 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 30 E C 2.299 178.887 176.600 -0.021 0.000 0.985 30 E CA 1.200 57.588 56.400 -0.020 0.000 0.801 30 E CB -0.293 29.396 29.700 -0.017 0.000 0.750 30 E HN 0.583 nan 8.360 nan 0.000 0.452 31 G N 0.541 109.326 108.800 -0.025 0.000 2.408 31 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 31 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 31 G C 1.613 176.499 174.900 -0.023 0.000 1.150 31 G CA 1.165 46.250 45.100 -0.024 0.000 0.776 31 G HN 0.177 nan 8.290 nan 0.000 0.542 32 T N 0.817 115.354 114.554 -0.028 0.000 2.904 32 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 32 T C 2.619 177.309 174.700 -0.018 0.000 1.059 32 T CA 1.583 63.668 62.100 -0.025 0.000 1.137 32 T CB -0.302 68.547 68.868 -0.032 0.000 0.879 32 T HN 0.260 nan 8.240 nan 0.000 0.467 33 T N 1.713 116.257 114.554 -0.017 0.000 2.708 33 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 33 T C 2.217 176.911 174.700 -0.011 0.000 1.037 33 T CA 1.005 63.097 62.100 -0.012 0.000 1.146 33 T CB -0.130 68.731 68.868 -0.012 0.000 0.865 33 T HN 0.136 nan 8.240 nan 0.000 0.435 34 R N 1.047 121.540 120.500 -0.012 0.000 2.115 34 R HA 0.126 4.466 4.340 -0.000 0.000 0.230 34 R C 0.814 177.109 176.300 -0.009 0.000 1.111 34 R CA 0.951 57.045 56.100 -0.010 0.000 0.976 34 R CB 0.093 30.387 30.300 -0.010 0.000 0.870 34 R HN 0.288 nan 8.270 nan 0.000 0.445 35 Q N -1.130 118.664 119.800 -0.011 0.000 3.484 35 Q HA 0.220 4.560 4.340 -0.000 0.000 0.255 35 Q C -2.268 173.725 176.000 -0.010 0.000 0.909 35 Q CA -1.492 54.306 55.803 -0.010 0.000 0.774 35 Q CB 1.665 30.397 28.738 -0.010 0.000 1.431 35 Q HN 0.047 nan 8.270 nan 0.000 0.423 36 P HA -0.202 nan 4.420 nan 0.000 0.217 36 P C 0.827 178.124 177.300 -0.006 0.000 1.148 36 P CA 1.446 64.541 63.100 -0.008 0.000 0.834 36 P CB 0.463 32.160 31.700 -0.005 0.000 0.783 37 E N -1.001 119.196 120.200 -0.005 0.000 2.338 37 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 37 E C 1.441 178.039 176.600 -0.004 0.000 1.007 37 E CA 0.507 56.906 56.400 -0.003 0.000 0.849 37 E CB -0.384 29.314 29.700 -0.002 0.000 0.774 37 E HN 0.310 nan 8.360 nan 0.000 0.506 38 L N 0.097 121.316 121.223 -0.007 0.000 2.592 38 L HA 0.126 4.466 4.340 -0.000 0.000 0.227 38 L C 1.875 178.737 176.870 -0.014 0.000 1.127 38 L CA -0.128 54.706 54.840 -0.010 0.000 0.884 38 L CB -0.083 41.968 42.059 -0.012 0.000 1.065 38 L HN 0.037 nan 8.230 nan 0.000 0.457 39 R N 0.818 121.310 120.500 -0.013 0.000 2.234 39 R HA -0.269 4.071 4.340 -0.000 0.000 0.241 39 R C 2.276 178.564 176.300 -0.020 0.000 1.115 39 R CA 2.261 58.350 56.100 -0.018 0.000 0.913 39 R CB -1.014 29.281 30.300 -0.008 0.000 0.911 39 R HN 0.490 nan 8.270 nan 0.000 0.430 40 G N -0.787 108.011 108.800 -0.003 0.000 2.480 40 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 40 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 40 G C 1.391 176.293 174.900 0.003 0.000 1.200 40 G CA 1.506 46.613 45.100 0.011 0.000 0.782 40 G HN 0.354 nan 8.290 nan 0.000 0.554 41 T N 1.501 116.055 114.554 -0.001 0.000 2.620 41 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 41 T C 2.395 177.081 174.700 -0.025 0.000 1.044 41 T CA 1.477 63.574 62.100 -0.005 0.000 1.161 41 T CB -0.340 68.525 68.868 -0.006 0.000 0.862 41 T HN 0.168 nan 8.240 nan 0.000 0.438 42 L N 0.536 121.735 121.223 -0.041 0.000 2.131 42 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 42 L C 2.848 179.644 176.870 -0.124 0.000 1.092 42 L CA 1.325 56.125 54.840 -0.067 0.000 0.759 42 L CB -0.599 41.422 42.059 -0.062 0.000 0.903 42 L HN 0.349 nan 8.230 nan 0.000 0.435 43 Q N -0.358 119.354 119.800 -0.146 0.000 2.230 43 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 43 Q C 2.031 177.846 176.000 -0.308 0.000 0.963 43 Q CA 1.628 57.245 55.803 -0.311 0.000 0.866 43 Q CB 0.162 28.773 28.738 -0.212 0.000 0.931 43 Q HN 0.446 nan 8.270 nan 0.000 0.452 44 T N 1.182 115.702 114.554 -0.058 0.000 2.737 44 T HA -0.096 4.253 4.350 -0.000 0.000 0.265 44 T C 1.813 176.523 174.700 0.017 0.000 1.038 44 T CA 0.884 63.019 62.100 0.059 0.000 1.144 44 T CB -0.175 68.731 68.868 0.064 0.000 0.866 44 T HN 0.237 nan 8.240 nan 0.000 0.434 45 L N 0.566 121.770 121.223 -0.032 0.000 2.043 45 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 45 L C 2.687 179.523 176.870 -0.057 0.000 1.075 45 L CA 1.477 56.298 54.840 -0.032 0.000 0.752 45 L CB -0.564 41.472 42.059 -0.039 0.000 0.891 45 L HN 0.322 nan 8.230 nan 0.000 0.432 46 M N -0.499 119.009 119.600 -0.154 0.000 2.065 46 M HA -0.262 4.218 4.480 -0.000 0.000 0.259 46 M C 2.290 178.536 176.300 -0.090 0.000 1.069 46 M CA 2.083 57.264 55.300 -0.198 0.000 1.110 46 M CB -0.193 32.173 32.600 -0.390 0.000 1.328 46 M HN 0.086 nan 8.290 nan 0.000 0.405 47 F N -0.076 119.875 119.950 0.002 0.000 2.293 47 F HA -0.172 4.354 4.527 -0.000 0.000 0.300 47 F C 2.083 177.885 175.800 0.002 0.000 1.086 47 F CA 0.537 58.538 58.000 0.002 0.000 1.375 47 F CB -0.196 38.805 39.000 0.002 0.000 1.045 47 F HN 0.172 nan 8.300 nan 0.000 0.516 48 I N -0.373 120.296 120.570 0.165 0.000 2.235 48 I HA -0.147 4.023 4.170 -0.000 0.000 0.241 48 I C 2.800 178.957 176.117 0.065 0.000 1.085 48 I CA 1.375 62.731 61.300 0.095 0.000 1.378 48 I CB -1.005 37.032 38.000 0.062 0.000 1.076 48 I HN 0.111 nan 8.210 nan 0.000 0.415 49 G N 0.455 109.281 108.800 0.044 0.000 2.402 49 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 49 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 49 G C 1.727 176.647 174.900 0.033 0.000 1.162 49 G CA 0.693 45.809 45.100 0.026 0.000 0.777 49 G HN 0.193 nan 8.290 nan 0.000 0.539 50 V N 2.189 122.132 119.914 0.049 0.000 2.233 50 V HA -0.145 3.974 4.120 -0.000 0.000 0.247 50 V C 0.522 176.647 176.094 0.052 0.000 1.050 50 V CA 2.522 64.854 62.300 0.054 0.000 1.010 50 V CB -1.119 30.756 31.823 0.086 0.000 0.637 50 V HN 0.299 nan 8.190 nan 0.000 0.444 51 P HA -0.156 nan 4.420 nan 0.000 0.215 51 P C 1.959 179.278 177.300 0.032 0.000 1.157 51 P CA 1.522 64.648 63.100 0.044 0.000 0.868 51 P CB -0.132 31.595 31.700 0.046 0.000 0.788 52 L N -1.117 120.125 121.223 0.031 0.000 2.081 52 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 52 L C 2.437 179.319 176.870 0.019 0.000 1.080 52 L CA 1.870 56.724 54.840 0.023 0.000 0.754 52 L CB -1.192 40.880 42.059 0.021 0.000 0.893 52 L HN -0.016 nan 8.230 nan 0.000 0.433 53 A N -0.945 121.887 122.820 0.020 0.000 1.970 53 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 53 A C 2.168 179.762 177.584 0.017 0.000 1.170 53 A CA 0.873 52.919 52.037 0.016 0.000 0.645 53 A CB -0.158 18.851 19.000 0.015 0.000 0.816 53 A HN 0.306 nan 8.150 nan 0.000 0.447 54 E N 0.181 120.393 120.200 0.021 0.000 2.216 54 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 54 E C 2.265 178.875 176.600 0.017 0.000 0.988 54 E CA 0.845 57.257 56.400 0.020 0.000 0.834 54 E CB -0.501 29.213 29.700 0.024 0.000 0.772 54 E HN 0.544 nan 8.360 nan 0.000 0.479 55 A N 1.384 124.214 122.820 0.017 0.000 1.870 55 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 55 A C 2.592 180.183 177.584 0.012 0.000 1.224 55 A CA 2.334 54.380 52.037 0.014 0.000 0.650 55 A CB -1.044 17.964 19.000 0.014 0.000 0.836 55 A HN 0.153 nan 8.150 nan 0.000 0.454 56 V N 0.519 120.440 119.914 0.011 0.000 2.343 56 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 56 V C -0.131 175.968 176.094 0.009 0.000 1.051 56 V CA 2.400 64.705 62.300 0.009 0.000 1.036 56 V CB -1.678 30.150 31.823 0.007 0.000 0.654 56 V HN 0.398 nan 8.190 nan 0.000 0.451 57 P HA -0.127 nan 4.420 nan 0.000 0.216 57 P C 1.823 179.130 177.300 0.012 0.000 1.150 57 P CA 1.538 64.644 63.100 0.010 0.000 0.837 57 P CB -0.034 31.673 31.700 0.011 0.000 0.786 58 I N -1.378 119.200 120.570 0.013 0.000 2.252 58 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 58 I C 2.196 178.322 176.117 0.014 0.000 1.102 58 I CA 1.293 62.602 61.300 0.015 0.000 1.385 58 I CB -0.482 37.528 38.000 0.016 0.000 1.064 58 I HN -0.129 nan 8.210 nan 0.000 0.414 59 I N 0.821 121.399 120.570 0.012 0.000 2.286 59 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 59 I C 2.693 178.815 176.117 0.009 0.000 1.115 59 I CA 1.300 62.607 61.300 0.011 0.000 1.392 59 I CB -0.411 37.594 38.000 0.009 0.000 1.065 59 I HN 0.174 nan 8.210 nan 0.000 0.418 60 A N 0.628 123.453 122.820 0.007 0.000 2.015 60 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 60 A C 2.246 179.833 177.584 0.004 0.000 1.163 60 A CA 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