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_B 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 0.000 177.444 177.584 -0.233 0.000 1.274 2 A CA 0.000 51.868 52.037 -0.281 0.000 0.836 2 A CB 0.000 18.723 19.000 -0.462 0.000 0.831 3 F N 1.305 121.216 119.950 -0.065 0.000 2.120 3 F HA -0.136 4.388 4.527 -0.005 0.000 0.300 3 F C 2.175 177.947 175.800 -0.048 0.000 1.095 3 F CA 1.865 59.827 58.000 -0.064 0.000 1.249 3 F CB -0.467 38.502 39.000 -0.052 0.000 0.995 3 F HN 0.283 nan 8.300 nan 0.000 0.480 4 L N -0.203 121.108 121.223 0.147 0.000 2.017 4 L HA -0.127 4.210 4.340 -0.005 0.000 0.208 4 L C 2.560 179.451 176.870 0.034 0.000 1.073 4 L CA 1.828 56.715 54.840 0.077 0.000 0.745 4 L CB -1.238 40.855 42.059 0.056 0.000 0.894 4 L HN 0.314 nan 8.230 nan 0.000 0.432 5 G N -0.689 108.114 108.800 0.005 0.000 2.511 5 G HA2 -0.336 3.622 3.960 -0.005 0.000 0.216 5 G HA3 -0.336 3.622 3.960 -0.005 0.000 0.216 5 G C 1.681 176.575 174.900 -0.009 0.000 1.218 5 G CA 0.988 46.080 45.100 -0.012 0.000 0.788 5 G HN 0.554 nan 8.290 nan 0.000 0.560 6 A N 1.093 123.899 122.820 -0.022 0.000 1.927 6 A HA 0.062 4.380 4.320 -0.005 0.000 0.220 6 A C 2.786 180.375 177.584 0.008 0.000 1.185 6 A CA 2.788 54.814 52.037 -0.018 0.000 0.639 6 A CB -0.827 18.148 19.000 -0.041 0.000 0.820 6 A HN 0.994 nan 8.150 nan 0.000 0.451 7 A N -0.761 122.075 122.820 0.026 0.000 1.968 7 A HA 0.070 4.387 4.320 -0.005 0.000 0.217 7 A C 2.089 179.684 177.584 0.017 0.000 1.169 7 A CA 1.314 53.367 52.037 0.027 0.000 0.638 7 A CB -0.447 18.575 19.000 0.037 0.000 0.812 7 A HN 0.509 nan 8.150 nan 0.000 0.446 8 I N -0.550 120.029 120.570 0.014 0.000 2.333 8 I HA -0.174 3.993 4.170 -0.005 0.000 0.246 8 I C 2.934 179.056 176.117 0.008 0.000 1.106 8 I CA 0.815 62.121 61.300 0.010 0.000 1.411 8 I CB -0.256 37.748 38.000 0.008 0.000 1.082 8 I HN 0.336 nan 8.210 nan 0.000 0.420 9 A N 0.857 123.681 122.820 0.006 0.000 1.877 9 A HA -0.186 4.132 4.320 -0.005 0.000 0.216 9 A C 2.494 180.084 177.584 0.010 0.000 1.186 9 A CA 2.050 54.091 52.037 0.006 0.000 0.620 9 A CB -0.830 18.172 19.000 0.003 0.000 0.822 9 A HN 0.422 nan 8.150 nan 0.000 0.443 10 A N -0.896 121.931 122.820 0.013 0.000 1.929 10 A HA 0.247 4.565 4.320 -0.005 0.000 0.216 10 A C 2.335 179.928 177.584 0.015 0.000 1.176 10 A CA 1.652 53.699 52.037 0.016 0.000 0.628 10 A CB -1.109 17.904 19.000 0.020 0.000 0.816 10 A HN 0.685 nan 8.150 nan 0.000 0.444 11 G N -0.328 108.480 108.800 0.013 0.000 2.403 11 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.216 11 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.216 11 G C 1.509 176.415 174.900 0.010 0.000 1.154 11 G CA 0.837 45.944 45.100 0.012 0.000 0.784 11 G HN 0.405 nan 8.290 nan 0.000 0.538 12 L N 0.522 121.751 121.223 0.010 0.000 2.109 12 L HA 0.067 4.404 4.340 -0.005 0.000 0.207 12 L C 3.346 180.222 176.870 0.010 0.000 1.086 12 L CA 0.773 55.618 54.840 0.008 0.000 0.760 12 L CB -0.317 41.746 42.059 0.007 0.000 0.910 12 L HN 0.287 nan 8.230 nan 0.000 0.437 13 A N 0.325 123.152 122.820 0.011 0.000 1.902 13 A HA -0.172 4.146 4.320 -0.005 0.000 0.217 13 A C 2.558 180.150 177.584 0.013 0.000 1.181 13 A CA 1.718 53.762 52.037 0.013 0.000 0.623 13 A CB -0.662 18.347 19.000 0.015 0.000 0.818 13 A HN 0.380 nan 8.150 nan 0.000 0.443 14 A N -0.440 122.388 122.820 0.014 0.000 1.865 14 A HA -0.064 4.254 4.320 -0.005 0.000 0.217 14 A C 2.252 179.843 177.584 0.012 0.000 1.191 14 A CA 2.002 54.047 52.037 0.013 0.000 0.623 14 A CB -1.156 17.852 19.000 0.013 0.000 0.826 14 A HN 0.436 nan 8.150 nan 0.000 0.444 15 V N -0.061 119.859 119.914 0.010 0.000 2.287 15 V HA -0.295 3.822 4.120 -0.005 0.000 0.248 15 V C 3.080 179.179 176.094 0.008 0.000 1.053 15 V CA 2.165 64.470 62.300 0.008 0.000 1.027 15 V CB -1.419 30.409 31.823 0.007 0.000 0.646 15 V HN 0.657 nan 8.190 nan 0.000 0.447 16 A N 0.475 123.300 122.820 0.009 0.000 1.865 16 A HA -0.159 4.159 4.320 -0.005 0.000 0.217 16 A C 2.433 180.024 177.584 0.010 0.000 1.191 16 A CA 2.304 54.346 52.037 0.009 0.000 0.623 16 A CB -1.386 17.620 19.000 0.009 0.000 0.826 16 A HN 0.546 nan 8.150 nan 0.000 0.444 17 G N -0.976 107.832 108.800 0.012 0.000 2.402 17 G HA2 0.071 4.029 3.960 -0.005 0.000 0.216 17 G HA3 0.071 4.029 3.960 -0.005 0.000 0.216 17 G C 1.758 176.666 174.900 0.014 0.000 1.162 17 G CA 1.466 46.575 45.100 0.014 0.000 0.777 17 G HN 0.816 nan 8.290 nan 0.000 0.539 18 A N 1.008 123.836 122.820 0.013 0.000 1.858 18 A HA 0.037 4.354 4.320 -0.005 0.000 0.216 18 A C 2.336 179.926 177.584 0.009 0.000 1.190 18 A CA 1.454 53.498 52.037 0.012 0.000 0.617 18 A CB -0.309 18.698 19.000 0.011 0.000 0.827 18 A HN 0.258 nan 8.150 nan 0.000 0.443 19 I N 0.034 120.609 120.570 0.008 0.000 2.252 19 I HA -0.194 3.973 4.170 -0.005 0.000 0.245 19 I C 2.946 179.066 176.117 0.004 0.000 1.102 19 I CA 1.308 62.611 61.300 0.005 0.000 1.385 19 I CB -1.721 36.281 38.000 0.004 0.000 1.064 19 I HN 0.358 nan 8.210 nan 0.000 0.414 20 A N 0.828 123.652 122.820 0.006 0.000 1.865 20 A HA -0.164 4.153 4.320 -0.005 0.000 0.217 20 A C 2.558 180.145 177.584 0.005 0.000 1.191 20 A CA 2.038 54.078 52.037 0.006 0.000 0.623 20 A CB -1.091 17.914 19.000 0.008 0.000 0.826 20 A HN 0.231 nan 8.150 nan 0.000 0.444 21 V N -0.109 119.810 119.914 0.009 0.000 2.332 21 V HA -0.286 3.831 4.120 -0.005 0.000 0.248 21 V C 3.041 179.136 176.094 0.002 0.000 1.055 21 V CA 2.044 64.350 62.300 0.010 0.000 1.038 21 V CB -1.246 30.588 31.823 0.018 0.000 0.651 21 V HN 0.645 nan 8.190 nan 0.000 0.450 22 A N -0.142 122.679 122.820 0.002 0.000 1.902 22 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 22 A C 2.176 179.756 177.584 -0.006 0.000 1.181 22 A CA 1.886 53.922 52.037 -0.002 0.000 0.623 22 A CB -0.525 18.476 19.000 0.001 0.000 0.818 22 A HN 0.502 nan 8.150 nan 0.000 0.443 23 I N -0.355 120.212 120.570 -0.005 0.000 2.208 23 I HA -0.287 3.880 4.170 -0.005 0.000 0.245 23 I C 2.317 178.426 176.117 -0.014 0.000 1.097 23 I CA 1.503 62.799 61.300 -0.008 0.000 1.363 23 I CB -0.337 37.660 38.000 -0.005 0.000 1.051 23 I HN 0.322 nan 8.210 nan 0.000 0.413 24 I N -0.200 120.362 120.570 -0.015 0.000 2.286 24 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 24 I C 2.489 178.583 176.117 -0.039 0.000 1.104 24 I CA 0.998 62.284 61.300 -0.024 0.000 1.397 24 I CB -0.276 37.712 38.000 -0.021 0.000 1.072 24 I HN 0.001 nan 8.210 nan 0.000 0.417 25 V N 1.243 121.136 119.914 -0.034 0.000 2.343 25 V HA -0.312 3.805 4.120 -0.005 0.000 0.247 25 V C 2.532 178.603 176.094 -0.038 0.000 1.051 25 V CA 2.034 64.307 62.300 -0.044 0.000 1.036 25 V CB -0.756 31.050 31.823 -0.028 0.000 0.654 25 V HN 0.436 nan 8.190 nan 0.000 0.451 26 K N 0.657 121.042 120.400 -0.026 0.000 2.032 26 K HA -0.208 4.109 4.320 -0.005 0.000 0.209 26 K C 2.197 178.781 176.600 -0.026 0.000 1.048 26 K CA 1.774 58.048 56.287 -0.022 0.000 0.927 26 K CB -0.423 32.068 32.500 -0.015 0.000 0.712 26 K HN 0.393 nan 8.250 nan 0.000 0.441 27 A N 0.639 123.443 122.820 -0.027 0.000 1.908 27 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 27 A C 2.196 179.758 177.584 -0.037 0.000 1.181 27 A CA 2.269 54.289 52.037 -0.028 0.000 0.627 27 A CB -1.122 17.862 19.000 -0.026 0.000 0.818 27 A HN 0.515 nan 8.150 nan 0.000 0.445 28 T N 0.381 114.904 114.554 -0.052 0.000 2.708 28 T HA -0.126 4.221 4.350 -0.005 0.000 0.266 28 T C 1.810 176.477 174.700 -0.055 0.000 1.037 28 T CA 1.587 63.646 62.100 -0.068 0.000 1.146 28 T CB -0.438 68.365 68.868 -0.107 0.000 0.865 28 T HN 0.431 nan 8.240 nan 0.000 0.435 29 I N 1.068 121.611 120.570 -0.046 0.000 2.208 29 I HA -0.183 3.984 4.170 -0.005 0.000 0.245 29 I C 2.677 178.778 176.117 -0.026 0.000 1.097 29 I CA 1.436 62.715 61.300 -0.034 0.000 1.363 29 I CB -0.405 37.579 38.000 -0.027 0.000 1.051 29 I HN 0.356 nan 8.210 nan 0.000 0.413 30 E N 0.567 120.753 120.200 -0.024 0.000 2.106 30 E HA -0.134 4.214 4.350 -0.005 0.000 0.192 30 E C 2.301 178.890 176.600 -0.019 0.000 0.984 30 E CA 1.214 57.603 56.400 -0.019 0.000 0.806 30 E CB -0.290 29.400 29.700 -0.016 0.000 0.750 30 E HN 0.608 nan 8.360 nan 0.000 0.458 31 G N 1.059 109.845 108.800 -0.023 0.000 2.394 31 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.214 31 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.214 31 G C 1.649 176.536 174.900 -0.022 0.000 1.176 31 G CA 1.038 46.125 45.100 -0.022 0.000 0.786 31 G HN 0.148 nan 8.290 nan 0.000 0.533 32 T N 1.157 115.695 114.554 -0.027 0.000 2.803 32 T HA -0.130 4.217 4.350 -0.005 0.000 0.269 32 T C 2.532 177.222 174.700 -0.017 0.000 1.052 32 T CA 1.769 63.855 62.100 -0.024 0.000 1.136 32 T CB -0.405 68.445 68.868 -0.030 0.000 0.864 32 T HN 0.284 nan 8.240 nan 0.000 0.467 33 T N 1.365 115.909 114.554 -0.016 0.000 2.904 33 T HA 0.019 4.366 4.350 -0.005 0.000 0.267 33 T C 2.120 176.814 174.700 -0.010 0.000 1.059 33 T CA 0.756 62.849 62.100 -0.012 0.000 1.137 33 T CB -0.044 68.817 68.868 -0.012 0.000 0.879 33 T HN 0.372 nan 8.240 nan 0.000 0.467 34 R N 0.380 120.873 120.500 -0.011 0.000 2.127 34 R HA 0.143 4.481 4.340 -0.005 0.000 0.217 34 R C 0.440 176.734 176.300 -0.008 0.000 1.074 34 R CA 0.763 56.858 56.100 -0.009 0.000 0.991 34 R CB 0.301 30.596 30.300 -0.010 0.000 0.895 34 R HN 0.216 nan 8.270 nan 0.000 0.450 35 Q N -0.541 119.253 119.800 -0.010 0.000 3.429 35 Q HA 0.195 4.532 4.340 -0.005 0.000 0.237 35 Q C -2.325 173.669 176.000 -0.010 0.000 0.932 35 Q CA -1.582 54.215 55.803 -0.009 0.000 0.731 35 Q CB 1.814 30.547 28.738 -0.009 0.000 1.383 35 Q HN 0.024 nan 8.270 nan 0.000 0.446 36 P HA -0.201 nan 4.420 nan 0.000 0.219 36 P C 0.595 177.891 177.300 -0.006 0.000 1.146 36 P CA 1.284 64.380 63.100 -0.008 0.000 0.808 36 P CB 0.455 32.151 31.700 -0.005 0.000 0.779 37 E N -0.213 119.984 120.200 -0.005 0.000 2.267 37 E HA -0.124 4.223 4.350 -0.005 0.000 0.197 37 E C 1.203 177.800 176.600 -0.004 0.000 0.998 37 E CA 0.867 57.265 56.400 -0.003 0.000 0.830 37 E CB -1.085 28.613 29.700 -0.002 0.000 0.751 37 E HN 0.317 nan 8.360 nan 0.000 0.491 38 L N 1.155 122.373 121.223 -0.007 0.000 2.741 38 L HA 0.297 4.634 4.340 -0.005 0.000 0.237 38 L C 2.006 178.868 176.870 -0.014 0.000 1.178 38 L CA -0.269 54.566 54.840 -0.009 0.000 0.973 38 L CB -0.154 41.898 42.059 -0.012 0.000 1.255 38 L HN 0.119 nan 8.230 nan 0.000 0.498 39 R N 0.468 120.961 120.500 -0.013 0.000 2.120 39 R HA -0.093 4.244 4.340 -0.005 0.000 0.234 39 R C 1.924 178.211 176.300 -0.021 0.000 1.123 39 R CA 1.622 57.710 56.100 -0.020 0.000 0.975 39 R CB -0.598 29.693 30.300 -0.014 0.000 0.866 39 R HN 0.234 nan 8.270 nan 0.000 0.446 40 G N 0.133 108.930 108.800 -0.005 0.000 2.408 40 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.215 40 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.215 40 G C 1.218 176.120 174.900 0.003 0.000 1.156 40 G CA 0.824 45.929 45.100 0.009 0.000 0.793 40 G HN 0.333 nan 8.290 nan 0.000 0.535 41 T N 1.795 116.347 114.554 -0.003 0.000 2.622 41 T HA -0.119 4.228 4.350 -0.005 0.000 0.266 41 T C 2.298 176.984 174.700 -0.023 0.000 1.047 41 T CA 1.030 63.126 62.100 -0.006 0.000 1.159 41 T CB -0.275 68.590 68.868 -0.006 0.000 0.863 41 T HN 0.022 nan 8.240 nan 0.000 0.422 42 L N 1.162 122.363 121.223 -0.038 0.000 2.079 42 L HA -0.072 4.265 4.340 -0.005 0.000 0.210 42 L C 2.567 179.370 176.870 -0.112 0.000 1.081 42 L CA 1.587 56.390 54.840 -0.062 0.000 0.752 42 L CB -1.026 40.999 42.059 -0.058 0.000 0.896 42 L HN 0.341 nan 8.230 nan 0.000 0.433 43 Q N -1.515 118.207 119.800 -0.129 0.000 2.245 43 Q HA -0.137 4.200 4.340 -0.005 0.000 0.201 43 Q C 1.844 177.677 176.000 -0.279 0.000 0.955 43 Q CA 1.525 57.162 55.803 -0.277 0.000 0.870 43 Q CB 0.192 28.806 28.738 -0.207 0.000 0.945 43 Q HN 0.472 nan 8.270 nan 0.000 0.461 44 T N 1.076 115.599 114.554 -0.051 0.000 2.812 44 T HA -0.101 4.246 4.350 -0.005 0.000 0.264 44 T C 1.609 176.323 174.700 0.022 0.000 1.042 44 T CA 0.591 62.728 62.100 0.063 0.000 1.140 44 T CB -0.100 68.808 68.868 0.066 0.000 0.870 44 T HN 0.134 nan 8.240 nan 0.000 0.445 45 L N 1.147 122.354 121.223 -0.026 0.000 2.043 45 L HA -0.028 4.309 4.340 -0.005 0.000 0.212 45 L C 2.392 179.230 176.870 -0.053 0.000 1.075 45 L CA 1.679 56.502 54.840 -0.028 0.000 0.752 45 L CB -0.971 41.066 42.059 -0.037 0.000 0.891 45 L HN 0.327 nan 8.230 nan 0.000 0.432 46 M N -2.201 117.310 119.600 -0.148 0.000 2.117 46 M HA -0.244 4.233 4.480 -0.005 0.000 0.262 46 M C 2.001 178.229 176.300 -0.120 0.000 1.065 46 M CA 1.747 56.928 55.300 -0.200 0.000 1.114 46 M CB -0.127 32.251 32.600 -0.371 0.000 1.361 46 M HN 0.120 nan 8.290 nan 0.000 0.408 47 F N 0.213 120.165 119.950 0.002 0.000 2.502 47 F HA 0.001 4.527 4.527 -0.001 0.000 0.298 47 F C 1.933 177.735 175.800 0.002 0.000 1.111 47 F CA 0.719 58.720 58.000 0.002 0.000 1.445 47 F CB -0.662 38.339 39.000 0.002 0.000 1.081 47 F HN 0.161 nan 8.300 nan 0.000 0.558 48 I N -1.073 119.590 120.570 0.155 0.000 2.429 48 I HA -0.043 4.124 4.170 -0.005 0.000 0.247 48 I C 2.703 178.858 176.117 0.062 0.000 1.099 48 I CA 1.090 62.446 61.300 0.092 0.000 1.422 48 I CB -1.005 37.031 38.000 0.061 0.000 1.112 48 I HN 0.102 nan 8.210 nan 0.000 0.430 49 G N 0.739 109.564 108.800 0.042 0.000 2.418 49 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.217 49 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.217 49 G C 1.718 176.638 174.900 0.034 0.000 1.158 49 G CA 0.759 45.874 45.100 0.025 0.000 0.771 49 G HN 0.186 nan 8.290 nan 0.000 0.545 50 V N 2.086 122.031 119.914 0.052 0.000 2.261 50 V HA -0.117 4.000 4.120 -0.005 0.000 0.246 50 V C 0.409 176.535 176.094 0.054 0.000 1.047 50 V CA 2.357 64.691 62.300 0.057 0.000 1.015 50 V CB -1.043 30.833 31.823 0.089 0.000 0.642 50 V HN 0.297 nan 8.190 nan 0.000 0.446 51 P HA -0.123 nan 4.420 nan 0.000 0.218 51 P C 1.905 179.225 177.300 0.032 0.000 1.148 51 P CA 1.370 64.496 63.100 0.045 0.000 0.822 51 P CB -0.051 31.675 31.700 0.044 0.000 0.784 52 L N -0.796 120.446 121.223 0.032 0.000 2.017 52 L HA -0.182 4.155 4.340 -0.005 0.000 0.208 52 L C 2.489 179.371 176.870 0.020 0.000 1.073 52 L CA 1.788 56.642 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 -0.047 nan 8.230 nan 0.000 0.432 53 A N -0.782 122.050 122.820 0.021 0.000 2.019 53 A HA -0.159 4.158 4.320 -0.005 0.000 0.219 53 A C 2.075 179.670 177.584 0.018 0.000 1.164 53 A CA 1.341 53.388 52.037 0.017 0.000 0.644 53 A CB -0.261 18.749 19.000 0.016 0.000 0.805 53 A HN 0.398 nan 8.150 nan 0.000 0.449 54 E N -0.428 119.784 120.200 0.021 0.000 2.474 54 E HA 0.155 4.502 4.350 -0.005 0.000 0.194 54 E C 2.114 178.725 176.600 0.018 0.000 1.041 54 E CA 0.636 57.048 56.400 0.021 0.000 0.874 54 E CB -0.158 29.556 29.700 0.025 0.000 0.914 54 E HN 0.581 nan 8.360 nan 0.000 0.498 55 A N 1.303 124.133 122.820 0.017 0.000 1.859 55 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 55 A C 2.509 180.101 177.584 0.014 0.000 1.198 55 A CA 1.760 53.806 52.037 0.015 0.000 0.629 55 A CB -0.800 18.209 19.000 0.014 0.000 0.830 55 A HN 0.131 nan 8.150 nan 0.000 0.446 56 V N 0.358 120.280 119.914 0.013 0.000 2.358 56 V HA -0.133 3.985 4.120 -0.005 0.000 0.246 56 V C -0.185 175.917 176.094 0.012 0.000 1.047 56 V CA 2.236 64.543 62.300 0.011 0.000 1.035 56 V CB -1.672 30.157 31.823 0.010 0.000 0.658 56 V HN 0.370 nan 8.190 nan 0.000 0.452 57 P HA -0.129 nan 4.420 nan 0.000 0.216 57 P C 1.848 179.158 177.300 0.016 0.000 1.150 57 P CA 1.549 64.657 63.100 0.014 0.000 0.837 57 P CB -0.026 31.683 31.700 0.015 0.000 0.786 58 I N -1.407 119.173 120.570 0.017 0.000 2.226 58 I HA -0.225 3.942 4.170 -0.005 0.000 0.245 58 I C 2.242 178.370 176.117 0.018 0.000 1.100 58 I CA 1.352 62.663 61.300 0.018 0.000 1.374 58 I CB -0.473 37.537 38.000 0.017 0.000 1.057 58 I HN -0.125 nan 8.210 nan 0.000 0.413 59 I N 0.765 121.344 120.570 0.016 0.000 2.163 59 I HA -0.311 3.856 4.170 -0.005 0.000 0.243 59 I C 2.764 178.891 176.117 0.016 0.000 1.085 59 I CA 1.470 62.779 61.300 0.015 0.000 1.347 59 I CB -0.483 37.524 38.000 0.012 0.000 1.044 59 I HN 0.180 nan 8.210 nan 0.000 0.408 60 A N 0.711 123.540 122.820 0.015 0.000 2.024 60 A HA -0.190 4.127 4.320 -0.005 0.000 0.220 60 A C 2.264 179.858 177.584 0.017 0.000 1.164 60 A CA 1.429 53.474 52.037 0.014 0.000 0.643 60 A CB -0.633 18.374 19.000 0.012 0.000 0.806 60 A HN 0.358 nan 8.150 nan 0.000 0.451 61 I N -0.351 120.232 120.570 0.021 0.000 2.286 61 I HA -0.149 4.018 4.170 -0.005 0.000 0.245 61 I C 2.497 178.635 176.117 0.035 0.000 1.104 61 I CA 1.016 62.332 61.300 0.028 0.000 1.397 61 I CB -1.119 36.898 38.000 0.029 0.000 1.072 61 I HN 0.157 nan 8.210 nan 0.000 0.417 62 V N 1.497 121.431 119.914 0.033 0.000 2.252 62 V HA -0.305 3.813 4.120 -0.005 0.000 0.249 62 V C 2.500 178.618 176.094 0.039 0.000 1.056 62 V CA 1.931 64.254 62.300 0.038 0.000 1.022 62 V CB -0.508 31.332 31.823 0.029 0.000 0.641 62 V HN 0.254 nan 8.190 nan 0.000 0.445 63 I N 0.248 120.833 120.570 0.026 0.000 2.151 63 I HA -0.314 3.853 4.170 -0.005 0.000 0.243 63 I C 2.775 178.900 176.117 0.014 0.000 1.080 63 I CA 2.007 63.318 61.300 0.018 0.000 1.339 63 I CB -0.543 37.463 38.000 0.010 0.000 1.039 63 I HN 0.379 nan 8.210 nan 0.000 0.409 64 S N 0.824 116.533 115.700 0.014 0.000 2.380 64 S HA -0.214 4.253 4.470 -0.005 0.000 0.229 64 S C 2.014 176.615 174.600 0.001 0.000 1.043 64 S CA 1.633 59.835 58.200 0.004 0.000 1.038 64 S CB -0.357 62.851 63.200 0.014 0.000 0.872 64 S HN 0.363 nan 8.310 nan 0.000 0.456 65 L N 0.530 121.783 121.223 0.050 0.000 2.072 65 L HA 0.016 4.353 4.340 -0.005 0.000 0.205 65 L C 2.513 179.461 176.870 0.129 0.000 1.079 65 L CA 0.859 55.773 54.840 0.123 0.000 0.752 65 L CB -0.526 41.656 42.059 0.206 0.000 0.906 65 L HN 0.317 nan 8.230 nan 0.000 0.436 66 L N -0.137 121.139 121.223 0.089 0.000 2.013 66 L HA -0.294 4.043 4.340 -0.005 0.000 0.212 66 L C 2.527 179.406 176.870 0.014 0.000 1.073 66 L CA 1.576 56.458 54.840 0.070 0.000 0.753 66 L CB -0.552 41.530 42.059 0.040 0.000 0.890 66 L HN 0.232 nan 8.230 nan 0.000 0.432 67 I N -0.621 119.931 120.570 -0.031 0.000 2.264 67 I HA -0.325 3.842 4.170 -0.005 0.000 0.248 67 I C 2.333 178.346 176.117 -0.174 0.000 1.111 67 I CA 1.274 62.523 61.300 -0.085 0.000 1.382 67 I CB -0.169 37.782 38.000 -0.080 0.000 1.060 67 I 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