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_M 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 0.000 177.433 177.584 -0.252 0.000 1.274 2 A CA 0.000 51.856 52.037 -0.301 0.000 0.836 2 A CB 0.000 18.739 19.000 -0.435 0.000 0.831 3 F N 0.184 120.109 119.950 -0.042 0.000 2.187 3 F HA 0.101 4.628 4.527 0.001 0.000 0.295 3 F C 1.981 177.757 175.800 -0.039 0.000 1.091 3 F CA 1.431 59.404 58.000 -0.045 0.000 1.308 3 F CB -0.397 38.584 39.000 -0.032 0.000 1.030 3 F HN 0.302 nan 8.300 nan 0.000 0.487 4 L N 0.477 121.784 121.223 0.140 0.000 2.093 4 L HA 0.090 4.430 4.340 0.000 0.000 0.208 4 L C 2.328 179.216 176.870 0.030 0.000 1.085 4 L CA 1.899 56.782 54.840 0.072 0.000 0.755 4 L CB -1.543 40.546 42.059 0.051 0.000 0.904 4 L HN 0.130 nan 8.230 nan 0.000 0.435 5 G N -0.763 108.039 108.800 0.003 0.000 2.453 5 G HA2 -0.271 3.689 3.960 0.000 0.000 0.215 5 G HA3 -0.271 3.689 3.960 0.000 0.000 0.215 5 G C 1.613 176.505 174.900 -0.013 0.000 1.201 5 G CA 0.945 46.035 45.100 -0.017 0.000 0.784 5 G HN 0.601 nan 8.290 nan 0.000 0.545 6 A N 0.993 123.803 122.820 -0.015 0.000 1.978 6 A HA 0.209 4.529 4.320 0.000 0.000 0.220 6 A C 2.760 180.343 177.584 -0.002 0.000 1.170 6 A CA 2.381 54.405 52.037 -0.021 0.000 0.636 6 A CB -0.665 18.316 19.000 -0.032 0.000 0.810 6 A HN 0.838 nan 8.150 nan 0.000 0.448 7 A N -0.396 122.436 122.820 0.020 0.000 1.929 7 A HA 0.040 4.360 4.320 0.000 0.000 0.216 7 A C 2.096 179.685 177.584 0.007 0.000 1.176 7 A CA 1.323 53.370 52.037 0.016 0.000 0.628 7 A CB -0.457 18.559 19.000 0.027 0.000 0.816 7 A HN 0.485 nan 8.150 nan 0.000 0.444 8 I N -0.371 120.203 120.570 0.006 0.000 2.233 8 I HA -0.212 3.959 4.170 0.000 0.000 0.243 8 I C 2.985 179.102 176.117 -0.001 0.000 1.093 8 I CA 0.973 62.274 61.300 0.002 0.000 1.380 8 I CB -0.323 37.678 38.000 0.002 0.000 1.067 8 I HN 0.330 nan 8.210 nan 0.000 0.413 9 A N 0.733 123.550 122.820 -0.005 0.000 1.908 9 A HA -0.200 4.120 4.320 0.000 0.000 0.218 9 A C 2.488 180.069 177.584 -0.004 0.000 1.181 9 A CA 2.102 54.135 52.037 -0.007 0.000 0.627 9 A CB -0.864 18.128 19.000 -0.013 0.000 0.818 9 A HN 0.447 nan 8.150 nan 0.000 0.445 10 A N -0.764 122.053 122.820 -0.005 0.000 1.872 10 A HA 0.226 4.546 4.320 0.000 0.000 0.214 10 A C 2.410 179.995 177.584 0.001 0.000 1.187 10 A CA 1.704 53.740 52.037 -0.003 0.000 0.614 10 A CB -1.307 17.691 19.000 -0.005 0.000 0.826 10 A HN 0.720 nan 8.150 nan 0.000 0.442 11 G N -0.353 108.448 108.800 0.001 0.000 2.422 11 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 11 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 11 G C 1.538 176.439 174.900 0.002 0.000 1.140 11 G CA 0.934 46.035 45.100 0.002 0.000 0.775 11 G HN 0.401 nan 8.290 nan 0.000 0.545 12 L N 0.414 121.638 121.223 0.002 0.000 2.072 12 L HA 0.022 4.362 4.340 0.000 0.000 0.205 12 L C 3.397 180.269 176.870 0.003 0.000 1.079 12 L CA 0.898 55.739 54.840 0.002 0.000 0.752 12 L CB -0.427 41.633 42.059 0.001 0.000 0.906 12 L HN 0.309 nan 8.230 nan 0.000 0.436 13 A N 0.198 123.020 122.820 0.003 0.000 1.940 13 A HA -0.208 4.112 4.320 0.000 0.000 0.219 13 A C 2.496 180.084 177.584 0.006 0.000 1.176 13 A CA 1.814 53.853 52.037 0.004 0.000 0.631 13 A CB -0.587 18.416 19.000 0.004 0.000 0.814 13 A HN 0.426 nan 8.150 nan 0.000 0.446 14 A N -0.663 122.160 122.820 0.006 0.000 1.898 14 A HA 0.038 4.358 4.320 0.000 0.000 0.216 14 A C 2.220 179.808 177.584 0.006 0.000 1.181 14 A CA 1.730 53.771 52.037 0.006 0.000 0.620 14 A CB -0.823 18.180 19.000 0.006 0.000 0.819 14 A HN 0.390 nan 8.150 nan 0.000 0.442 15 V N -0.103 119.814 119.914 0.005 0.000 2.358 15 V HA -0.198 3.922 4.120 0.000 0.000 0.246 15 V C 3.039 179.135 176.094 0.005 0.000 1.047 15 V CA 1.738 64.041 62.300 0.004 0.000 1.035 15 V CB -1.350 30.475 31.823 0.003 0.000 0.658 15 V HN 0.611 nan 8.190 nan 0.000 0.452 16 A N 0.857 123.680 122.820 0.005 0.000 1.859 16 A HA -0.171 4.149 4.320 0.000 0.000 0.217 16 A C 2.442 180.030 177.584 0.007 0.000 1.198 16 A CA 2.386 54.427 52.037 0.006 0.000 0.629 16 A CB -1.492 17.512 19.000 0.005 0.000 0.830 16 A HN 0.512 nan 8.150 nan 0.000 0.446 17 G N -0.875 107.930 108.800 0.009 0.000 2.433 17 G HA2 -0.002 3.959 3.960 0.000 0.000 0.216 17 G HA3 -0.002 3.959 3.960 0.000 0.000 0.216 17 G C 1.822 176.729 174.900 0.012 0.000 1.186 17 G CA 1.825 46.931 45.100 0.011 0.000 0.779 17 G HN 0.914 nan 8.290 nan 0.000 0.543 18 A N 0.779 123.605 122.820 0.010 0.000 1.883 18 A HA -0.037 4.283 4.320 0.000 0.000 0.217 18 A C 2.370 179.959 177.584 0.008 0.000 1.186 18 A CA 1.654 53.697 52.037 0.010 0.000 0.624 18 A CB -0.318 18.687 19.000 0.008 0.000 0.822 18 A HN 0.308 nan 8.150 nan 0.000 0.444 19 I N -0.356 120.218 120.570 0.006 0.000 2.286 19 I HA -0.171 3.999 4.170 0.000 0.000 0.245 19 I C 2.958 179.077 176.117 0.004 0.000 1.104 19 I CA 1.325 62.627 61.300 0.004 0.000 1.397 19 I CB -1.637 36.365 38.000 0.003 0.000 1.072 19 I HN 0.365 nan 8.210 nan 0.000 0.417 20 A N 0.919 123.743 122.820 0.006 0.000 1.908 20 A HA -0.153 4.167 4.320 0.000 0.000 0.218 20 A C 2.532 180.119 177.584 0.006 0.000 1.181 20 A CA 1.905 53.945 52.037 0.006 0.000 0.627 20 A CB -0.970 18.035 19.000 0.008 0.000 0.818 20 A HN 0.245 nan 8.150 nan 0.000 0.445 21 V N -0.245 119.674 119.914 0.009 0.000 2.358 21 V HA -0.220 3.900 4.120 0.000 0.000 0.246 21 V C 3.032 179.128 176.094 0.004 0.000 1.047 21 V CA 1.839 64.146 62.300 0.011 0.000 1.035 21 V CB -1.208 30.626 31.823 0.019 0.000 0.658 21 V HN 0.621 nan 8.190 nan 0.000 0.452 22 A N -0.097 122.724 122.820 0.003 0.000 1.933 22 A HA -0.162 4.158 4.320 0.000 0.000 0.218 22 A C 2.176 179.757 177.584 -0.005 0.000 1.175 22 A CA 1.825 53.862 52.037 -0.001 0.000 0.628 22 A CB -0.512 18.489 19.000 0.001 0.000 0.814 22 A HN 0.517 nan 8.150 nan 0.000 0.444 23 I N -0.618 119.950 120.570 -0.004 0.000 2.252 23 I HA -0.225 3.945 4.170 0.000 0.000 0.245 23 I C 2.246 178.356 176.117 -0.012 0.000 1.102 23 I CA 1.181 62.477 61.300 -0.007 0.000 1.385 23 I CB -0.259 37.739 38.000 -0.004 0.000 1.064 23 I HN 0.289 nan 8.210 nan 0.000 0.414 24 I N -0.188 120.375 120.570 -0.012 0.000 2.252 24 I HA -0.225 3.945 4.170 0.000 0.000 0.245 24 I C 2.459 178.556 176.117 -0.033 0.000 1.102 24 I CA 1.049 62.337 61.300 -0.020 0.000 1.385 24 I CB -0.262 37.729 38.000 -0.015 0.000 1.064 24 I HN -0.018 nan 8.210 nan 0.000 0.414 25 V N 1.095 120.991 119.914 -0.029 0.000 2.427 25 V HA -0.294 3.826 4.120 0.000 0.000 0.248 25 V C 2.517 178.589 176.094 -0.035 0.000 1.051 25 V CA 1.874 64.151 62.300 -0.039 0.000 1.048 25 V CB -0.708 31.100 31.823 -0.025 0.000 0.666 25 V HN 0.436 nan 8.190 nan 0.000 0.456 26 K N 0.541 120.927 120.400 -0.024 0.000 2.097 26 K HA -0.168 4.152 4.320 0.000 0.000 0.206 26 K C 2.132 178.718 176.600 -0.024 0.000 1.049 26 K CA 1.603 57.877 56.287 -0.021 0.000 0.933 26 K CB -0.270 32.222 32.500 -0.014 0.000 0.717 26 K HN 0.419 nan 8.250 nan 0.000 0.442 27 A N 0.654 123.459 122.820 -0.026 0.000 1.930 27 A HA -0.095 4.225 4.320 0.000 0.000 0.217 27 A C 2.112 179.674 177.584 -0.036 0.000 1.175 27 A CA 1.963 53.984 52.037 -0.027 0.000 0.627 27 A CB -0.826 18.159 19.000 -0.025 0.000 0.815 27 A HN 0.452 nan 8.150 nan 0.000 0.443 28 T N 0.394 114.918 114.554 -0.049 0.000 2.746 28 T HA -0.082 4.268 4.350 0.000 0.000 0.267 28 T C 1.800 176.468 174.700 -0.054 0.000 1.039 28 T CA 1.480 63.541 62.100 -0.065 0.000 1.142 28 T CB -0.390 68.417 68.868 -0.101 0.000 0.866 28 T HN 0.418 nan 8.240 nan 0.000 0.444 29 I N 0.974 121.517 120.570 -0.045 0.000 2.226 29 I HA -0.162 4.008 4.170 0.000 0.000 0.245 29 I C 2.664 178.766 176.117 -0.026 0.000 1.100 29 I CA 1.404 62.684 61.300 -0.034 0.000 1.374 29 I CB -0.361 37.623 38.000 -0.027 0.000 1.057 29 I HN 0.330 nan 8.210 nan 0.000 0.413 30 E N 0.605 120.791 120.200 -0.024 0.000 2.106 30 E HA -0.151 4.199 4.350 0.000 0.000 0.192 30 E C 2.294 178.882 176.600 -0.020 0.000 0.984 30 E CA 1.159 57.548 56.400 -0.019 0.000 0.806 30 E CB -0.286 29.404 29.700 -0.017 0.000 0.750 30 E HN 0.591 nan 8.360 nan 0.000 0.458 31 G N 0.586 109.372 108.800 -0.025 0.000 2.402 31 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 31 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 31 G C 1.632 176.518 174.900 -0.023 0.000 1.162 31 G CA 1.178 46.264 45.100 -0.024 0.000 0.777 31 G HN 0.173 nan 8.290 nan 0.000 0.539 32 T N 0.984 115.522 114.554 -0.028 0.000 2.821 32 T HA -0.090 4.260 4.350 0.000 0.000 0.267 32 T C 2.613 177.302 174.700 -0.019 0.000 1.046 32 T CA 1.680 63.765 62.100 -0.026 0.000 1.139 32 T CB -0.400 68.448 68.868 -0.032 0.000 0.871 32 T HN 0.271 nan 8.240 nan 0.000 0.454 33 T N 1.683 116.226 114.554 -0.018 0.000 2.746 33 T HA -0.043 4.308 4.350 0.000 0.000 0.267 33 T C 2.155 176.849 174.700 -0.011 0.000 1.039 33 T CA 0.982 63.074 62.100 -0.013 0.000 1.142 33 T CB -0.093 68.767 68.868 -0.012 0.000 0.866 33 T HN 0.356 nan 8.240 nan 0.000 0.444 34 R N 0.263 120.755 120.500 -0.012 0.000 2.093 34 R HA 0.130 4.470 4.340 0.000 0.000 0.224 34 R C 0.593 176.887 176.300 -0.010 0.000 1.101 34 R CA 0.771 56.865 56.100 -0.010 0.000 0.979 34 R CB 0.259 30.553 30.300 -0.010 0.000 0.877 34 R HN 0.223 nan 8.270 nan 0.000 0.441 35 Q N -0.467 119.326 119.800 -0.011 0.000 3.244 35 Q HA 0.199 4.539 4.340 0.000 0.000 0.249 35 Q C -2.268 173.726 176.000 -0.011 0.000 0.951 35 Q CA -1.637 54.160 55.803 -0.010 0.000 0.740 35 Q CB 1.816 30.547 28.738 -0.010 0.000 1.334 35 Q HN 0.015 nan 8.270 nan 0.000 0.448 36 P HA -0.192 nan 4.420 nan 0.000 0.217 36 P C 0.680 177.975 177.300 -0.008 0.000 1.148 36 P CA 1.379 64.473 63.100 -0.010 0.000 0.828 36 P CB 0.554 32.250 31.700 -0.007 0.000 0.783 37 E N -0.983 119.213 120.200 -0.007 0.000 2.268 37 E HA -0.048 4.302 4.350 0.000 0.000 0.195 37 E C 1.564 178.160 176.600 -0.006 0.000 0.995 37 E CA 0.596 56.993 56.400 -0.005 0.000 0.836 37 E CB -0.667 29.031 29.700 -0.003 0.000 0.763 37 E HN 0.270 nan 8.360 nan 0.000 0.491 38 L N 0.463 121.680 121.223 -0.009 0.000 2.599 38 L HA 0.103 4.443 4.340 0.000 0.000 0.230 38 L C 2.226 179.086 176.870 -0.017 0.000 1.141 38 L CA -0.016 54.817 54.840 -0.012 0.000 0.877 38 L CB -0.231 41.820 42.059 -0.014 0.000 1.009 38 L HN 0.117 nan 8.230 nan 0.000 0.447 39 R N 1.191 121.681 120.500 -0.017 0.000 2.168 39 R HA -0.243 4.097 4.340 0.000 0.000 0.242 39 R C 2.125 178.409 176.300 -0.028 0.000 1.123 39 R CA 2.300 58.386 56.100 -0.024 0.000 0.928 39 R CB -0.642 29.649 30.300 -0.015 0.000 0.873 39 R HN 0.395 nan 8.270 nan 0.000 0.434 40 G N -0.901 107.893 108.800 -0.011 0.000 2.422 40 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 40 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 40 G C 1.381 176.277 174.900 -0.006 0.000 1.146 40 G CA 1.264 46.364 45.100 -0.000 0.000 0.769 40 G HN 0.420 nan 8.290 nan 0.000 0.547 41 T N 1.503 116.051 114.554 -0.009 0.000 2.674 41 T HA -0.070 4.281 4.350 0.000 0.000 0.265 41 T C 2.423 177.107 174.700 -0.028 0.000 1.039 41 T CA 1.134 63.228 62.100 -0.010 0.000 1.150 41 T CB -0.266 68.597 68.868 -0.009 0.000 0.864 41 T HN 0.173 nan 8.240 nan 0.000 0.427 42 L N 0.782 121.979 121.223 -0.043 0.000 2.141 42 L HA -0.096 4.244 4.340 0.000 0.000 0.209 42 L C 2.830 179.630 176.870 -0.117 0.000 1.094 42 L CA 1.255 56.056 54.840 -0.065 0.000 0.763 42 L CB -0.587 41.436 42.059 -0.060 0.000 0.908 42 L HN 0.321 nan 8.230 nan 0.000 0.437 43 Q N -0.225 119.492 119.800 -0.138 0.000 2.167 43 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 43 Q C 1.957 177.776 176.000 -0.302 0.000 0.970 43 Q CA 1.727 57.360 55.803 -0.282 0.000 0.855 43 Q CB 0.133 28.746 28.738 -0.209 0.000 0.911 43 Q HN 0.389 nan 8.270 nan 0.000 0.438 44 T N 0.791 115.302 114.554 -0.072 0.000 2.942 44 T HA -0.012 4.338 4.350 0.000 0.000 0.265 44 T C 1.680 176.395 174.700 0.026 0.000 1.062 44 T CA 0.613 62.743 62.100 0.051 0.000 1.139 44 T CB -0.011 68.897 68.868 0.067 0.000 0.883 44 T HN 0.232 nan 8.240 nan 0.000 0.468 45 L N 0.599 121.806 121.223 -0.028 0.000 2.056 45 L HA -0.032 4.308 4.340 0.000 0.000 0.207 45 L C 2.653 179.499 176.870 -0.040 0.000 1.078 45 L CA 1.201 56.027 54.840 -0.022 0.000 0.749 45 L CB -0.465 41.576 42.059 -0.030 0.000 0.901 45 L HN 0.301 nan 8.230 nan 0.000 0.433 46 M N -0.692 118.832 119.600 -0.127 0.000 2.108 46 M HA -0.263 4.217 4.480 0.000 0.000 0.261 46 M C 2.129 178.391 176.300 -0.064 0.000 1.066 46 M CA 2.026 57.227 55.300 -0.165 0.000 1.107 46 M CB -0.121 32.278 32.600 -0.334 0.000 1.356 46 M HN 0.127 nan 8.290 nan 0.000 0.406 47 F N -0.342 119.609 119.950 0.002 0.000 2.456 47 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 47 F C 1.943 177.744 175.800 0.002 0.000 1.104 47 F CA 0.282 58.283 58.000 0.002 0.000 1.435 47 F CB 0.011 39.012 39.000 0.002 0.000 1.078 47 F HN 0.141 nan 8.300 nan 0.000 0.546 48 I N -0.727 119.944 120.570 0.170 0.000 2.400 48 I HA -0.077 4.094 4.170 0.000 0.000 0.248 48 I C 2.735 178.893 176.117 0.069 0.000 1.109 48 I CA 1.084 62.442 61.300 0.097 0.000 1.425 48 I CB -0.903 37.136 38.000 0.066 0.000 1.094 48 I HN 0.077 nan 8.210 nan 0.000 0.425 49 G N 0.723 109.554 108.800 0.053 0.000 2.408 49 G HA2 -0.152 3.809 3.960 0.000 0.000 0.217 49 G HA3 -0.152 3.809 3.960 0.000 0.000 0.217 49 G C 1.720 176.643 174.900 0.040 0.000 1.150 49 G CA 0.622 45.741 45.100 0.033 0.000 0.776 49 G HN 0.185 nan 8.290 nan 0.000 0.542 50 V N 1.970 121.920 119.914 0.060 0.000 2.295 50 V HA -0.097 4.023 4.120 0.000 0.000 0.246 50 V C 0.380 176.507 176.094 0.055 0.000 1.049 50 V CA 2.219 64.556 62.300 0.062 0.000 1.024 50 V CB -0.913 30.966 31.823 0.095 0.000 0.648 50 V HN 0.283 nan 8.190 nan 0.000 0.447 51 P HA -0.130 nan 4.420 nan 0.000 0.215 51 P C 1.929 179.248 177.300 0.031 0.000 1.153 51 P CA 1.444 64.570 63.100 0.042 0.000 0.853 51 P CB -0.054 31.670 31.700 0.041 0.000 0.788 52 L N -0.929 120.313 121.223 0.032 0.000 2.017 52 L HA -0.166 4.174 4.340 0.000 0.000 0.208 52 L C 2.493 179.375 176.870 0.020 0.000 1.073 52 L CA 1.718 56.572 54.840 0.023 0.000 0.745 52 L CB -1.275 40.797 42.059 0.022 0.000 0.894 52 L HN -0.053 nan 8.230 nan 0.000 0.432 53 A N -0.611 122.222 122.820 0.021 0.000 2.019 53 A HA -0.158 4.162 4.320 0.000 0.000 0.219 53 A C 2.071 179.665 177.584 0.017 0.000 1.164 53 A CA 1.322 53.369 52.037 0.017 0.000 0.644 53 A CB -0.268 18.741 19.000 0.017 0.000 0.805 53 A HN 0.437 nan 8.150 nan 0.000 0.449 54 E N -0.476 119.736 120.200 0.020 0.000 2.474 54 E HA 0.168 4.518 4.350 0.000 0.000 0.194 54 E C 2.066 178.676 176.600 0.016 0.000 1.041 54 E CA 0.506 56.917 56.400 0.019 0.000 0.874 54 E CB -0.041 29.673 29.700 0.023 0.000 0.914 54 E HN 0.595 nan 8.360 nan 0.000 0.498 55 A N 1.309 124.139 122.820 0.016 0.000 1.865 55 A HA -0.168 4.152 4.320 0.000 0.000 0.217 55 A C 2.486 180.077 177.584 0.011 0.000 1.191 55 A CA 1.478 53.523 52.037 0.013 0.000 0.623 55 A CB -0.680 18.328 19.000 0.013 0.000 0.826 55 A HN 0.118 nan 8.150 nan 0.000 0.444 56 V N 0.216 120.137 119.914 0.010 0.000 2.323 56 V HA -0.120 4.000 4.120 0.000 0.000 0.244 56 V C -0.190 175.909 176.094 0.008 0.000 1.041 56 V CA 2.120 64.425 62.300 0.008 0.000 1.025 56 V CB -1.707 30.120 31.823 0.007 0.000 0.656 56 V HN 0.344 nan 8.190 nan 0.000 0.451 57 P HA -0.160 nan 4.420 nan 0.000 0.216 57 P C 1.801 179.107 177.300 0.010 0.000 1.150 57 P CA 1.653 64.758 63.100 0.009 0.000 0.843 57 P CB -0.036 31.671 31.700 0.010 0.000 0.787 58 I N -1.617 118.960 120.570 0.012 0.000 2.286 58 I HA -0.180 3.991 4.170 0.000 0.000 0.245 58 I C 2.199 178.323 176.117 0.012 0.000 1.104 58 I CA 1.140 62.448 61.300 0.013 0.000 1.397 58 I CB -0.386 37.623 38.000 0.014 0.000 1.072 58 I HN -0.129 nan 8.210 nan 0.000 0.417 59 I N 0.826 121.403 120.570 0.011 0.000 2.226 59 I HA -0.281 3.890 4.170 0.000 0.000 0.245 59 I C 2.756 178.877 176.117 0.007 0.000 1.100 59 I CA 1.289 62.595 61.300 0.010 0.000 1.374 59 I CB -0.453 37.552 38.000 0.008 0.000 1.057 59 I HN 0.167 nan 8.210 nan 0.000 0.413 60 A N 0.930 123.753 122.820 0.006 0.000 1.972 60 A HA -0.167 4.153 4.320 0.000 0.000 0.219 60 A C 2.260 179.845 177.584 0.001 0.000 1.169 60 A CA 1.295 53.333 52.037 0.002 0.000 0.635 60 A CB -0.547 18.454 19.000 0.002 0.000 0.810 60 A HN 0.315 nan 8.150 nan 0.000 0.446 61 I N -0.258 120.315 120.570 0.006 0.000 2.252 61 I HA -0.164 4.006 4.170 0.000 0.000 0.245 61 I C 2.510 178.633 176.117 0.010 0.000 1.102 61 I CA 1.130 62.435 61.300 0.007 0.000 1.385 61 I CB -1.207 36.801 38.000 0.014 0.000 1.064 61 I HN 0.151 nan 8.210 nan 0.000 0.414 62 V N 1.314 121.237 119.914 0.016 0.000 2.287 62 V HA -0.273 3.847 4.120 0.000 0.000 0.248 62 V C 2.490 178.593 176.094 0.014 0.000 1.053 62 V CA 1.721 64.035 62.300 0.023 0.000 1.027 62 V CB -0.406 31.431 31.823 0.024 0.000 0.646 62 V HN 0.283 nan 8.190 nan 0.000 0.447 63 I N -0.010 120.562 120.570 0.004 0.000 2.286 63 I HA -0.246 3.924 4.170 0.000 0.000 0.248 63 I C 2.713 178.816 176.117 -0.023 0.000 1.115 63 I CA 1.720 63.017 61.300 -0.005 0.000 1.392 63 I CB -0.410 37.586 38.000 -0.006 0.000 1.065 63 I HN 0.355 nan 8.210 nan 0.000 0.418 64 S N 1.093 116.777 115.700 -0.026 0.000 2.370 64 S HA -0.154 4.316 4.470 0.000 0.000 0.226 64 S C 2.044 176.587 174.600 -0.096 0.000 1.033 64 S CA 1.366 59.537 58.200 -0.049 0.000 1.011 64 S CB -0.251 62.928 63.200 -0.035 0.000 0.852 64 S HN 0.356 nan 8.310 nan 0.000 0.457 65 L N 0.883 122.062 121.223 -0.075 0.000 2.056 65 L HA -0.025 4.316 4.340 0.000 0.000 0.207 65 L C 2.483 179.289 176.870 -0.106 0.000 1.078 65 L CA 0.934 55.700 54.840 -0.124 0.000 0.749 65 L CB -0.601 41.492 42.059 0.056 0.000 0.901 65 L HN 0.333 nan 8.230 nan 0.000 0.433 66 L N -0.210 121.007 121.223 -0.010 0.000 2.079 66 L HA -0.258 4.082 4.340 0.000 0.000 0.210 66 L C 2.480 179.328 176.870 -0.037 0.000 1.081 66 L CA 1.423 56.272 54.840 0.016 0.000 0.752 66 L CB -0.433 41.636 42.059 0.017 0.000 0.896 66 L HN 0.273 nan 8.230 nan 0.000 0.433 67 I N -0.753 119.766 120.570 -0.086 0.000 2.286 67 I HA -0.286 3.885 4.170 0.000 0.000 0.245 67 I C 2.459 178.468 176.117 -0.180 0.000 1.104 67 I CA 1.096 62.330 61.300 -0.111 0.000 1.397 67 I CB -0.155 37.786 38.000 -0.098 0.000 1.072 67 I HN 0.215 nan 8.210 nan 0.000 0.417 68 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