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 2xqu_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESNLTTAASV IAAALAVGIG SIGPGLGQGQ AAGQAVEGIA RQPEAEGKIR DATA SEQUENCE GTLLLSLAFM EALTIYGLVV ALVLLFANPF V 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.601 176.600 0.001 0.000 1.382 2 E CA 0.000 56.402 56.400 0.003 0.000 0.976 2 E CB 0.000 29.704 29.700 0.007 0.000 0.812 3 S N 1.854 117.554 115.700 0.001 0.000 2.561 3 S HA 0.710 5.181 4.470 0.000 0.000 0.303 3 S C -1.274 173.326 174.600 0.000 0.000 1.110 3 S CA -0.241 57.958 58.200 -0.000 0.000 1.034 3 S CB 0.500 63.699 63.200 -0.002 0.000 1.010 3 S HN 0.652 nan 8.310 nan 0.000 0.482 4 N N 2.808 121.509 118.700 0.001 0.000 3.243 4 N HA 0.325 5.065 4.740 0.000 0.000 0.280 4 N C 0.217 175.725 175.510 -0.002 0.000 1.545 4 N CA -0.967 52.083 53.050 -0.001 0.000 0.854 4 N CB -0.145 38.343 38.487 0.001 0.000 1.612 4 N HN 0.342 nan 8.380 nan 0.000 0.577 5 L N -0.437 120.782 121.223 -0.007 0.000 2.079 5 L HA -0.007 4.334 4.340 0.000 0.000 0.210 5 L C 1.443 178.309 176.870 -0.006 0.000 1.081 5 L CA 2.202 57.036 54.840 -0.010 0.000 0.752 5 L CB -1.027 41.021 42.059 -0.018 0.000 0.896 5 L HN 0.816 nan 8.230 nan 0.000 0.433 6 T N -1.654 112.899 114.554 -0.001 0.000 2.978 6 T HA -0.097 4.253 4.350 0.000 0.000 0.262 6 T C 1.750 176.468 174.700 0.032 0.000 1.063 6 T CA 1.389 63.498 62.100 0.015 0.000 1.140 6 T CB -0.408 68.473 68.868 0.021 0.000 0.886 6 T HN 0.652 nan 8.240 nan 0.000 0.470 7 T N 1.244 115.810 114.554 0.021 0.000 2.746 7 T HA 0.019 4.369 4.350 0.000 0.000 0.267 7 T C 2.291 176.991 174.700 0.001 0.000 1.039 7 T CA 1.064 63.170 62.100 0.010 0.000 1.142 7 T CB -0.587 68.283 68.868 0.002 0.000 0.866 7 T HN 0.305 nan 8.240 nan 0.000 0.444 8 A N 2.052 124.872 122.820 0.000 0.000 1.873 8 A HA 0.361 4.682 4.320 0.000 0.000 0.215 8 A C 2.850 180.434 177.584 -0.001 0.000 1.186 8 A CA 1.871 53.906 52.037 -0.003 0.000 0.616 8 A CB -1.437 17.560 19.000 -0.004 0.000 0.823 8 A HN 0.755 nan 8.150 nan 0.000 0.442 9 A N -0.610 122.213 122.820 0.004 0.000 1.933 9 A HA -0.060 4.260 4.320 0.000 0.000 0.218 9 A C 2.422 180.015 177.584 0.015 0.000 1.175 9 A CA 2.047 54.089 52.037 0.008 0.000 0.628 9 A CB -0.783 18.223 19.000 0.009 0.000 0.814 9 A HN 0.446 nan 8.150 nan 0.000 0.444 10 S N -0.445 115.267 115.700 0.019 0.000 2.368 10 S HA -0.149 4.322 4.470 0.000 0.000 0.225 10 S C 2.071 176.665 174.600 -0.009 0.000 1.030 10 S CA 1.629 59.838 58.200 0.015 0.000 0.999 10 S CB -0.690 62.520 63.200 0.017 0.000 0.844 10 S HN 0.852 nan 8.310 nan 0.000 0.459 11 V N 0.399 120.302 119.914 -0.018 0.000 2.427 11 V HA -0.058 4.062 4.120 0.000 0.000 0.248 11 V C 1.983 178.067 176.094 -0.016 0.000 1.051 11 V CA 1.152 63.435 62.300 -0.029 0.000 1.048 11 V CB -0.831 30.972 31.823 -0.032 0.000 0.666 11 V HN 0.323 nan 8.190 nan 0.000 0.456 12 I N 1.533 122.098 120.570 -0.007 0.000 2.179 12 I HA -0.159 4.011 4.170 0.000 0.000 0.242 12 I C 3.008 179.126 176.117 0.003 0.000 1.088 12 I CA 2.011 63.310 61.300 -0.002 0.000 1.357 12 I CB -1.642 36.358 38.000 0.001 0.000 1.051 12 I HN 0.422 nan 8.210 nan 0.000 0.409 13 A N 1.052 123.876 122.820 0.007 0.000 1.883 13 A HA -0.199 4.121 4.320 0.000 0.000 0.217 13 A C 2.603 180.194 177.584 0.011 0.000 1.186 13 A CA 2.319 54.364 52.037 0.013 0.000 0.624 13 A CB -0.896 18.117 19.000 0.023 0.000 0.822 13 A HN 0.432 nan 8.150 nan 0.000 0.444 14 A N -0.199 122.622 122.820 0.001 0.000 1.892 14 A HA 0.066 4.386 4.320 0.000 0.000 0.218 14 A C 2.529 180.116 177.584 0.005 0.000 1.188 14 A CA 2.504 54.540 52.037 -0.002 0.000 0.631 14 A CB -1.102 17.884 19.000 -0.025 0.000 0.822 14 A HN 1.172 nan 8.150 nan 0.000 0.447 15 A N -0.586 122.235 122.820 0.001 0.000 1.930 15 A HA 0.029 4.349 4.320 0.000 0.000 0.217 15 A C 2.162 179.752 177.584 0.010 0.000 1.175 15 A CA 1.411 53.451 52.037 0.005 0.000 0.627 15 A CB -0.526 18.475 19.000 0.002 0.000 0.815 15 A HN 0.478 nan 8.150 nan 0.000 0.443 16 L N -0.913 120.316 121.223 0.011 0.000 2.093 16 L HA -0.145 4.195 4.340 0.000 0.000 0.208 16 L C 3.093 179.974 176.870 0.019 0.000 1.085 16 L CA 0.864 55.712 54.840 0.014 0.000 0.755 16 L CB -0.587 41.481 42.059 0.014 0.000 0.904 16 L HN 0.438 nan 8.230 nan 0.000 0.435 17 A N -0.456 122.377 122.820 0.023 0.000 1.883 17 A HA -0.203 4.117 4.320 0.000 0.000 0.217 17 A C 2.380 179.982 177.584 0.030 0.000 1.186 17 A CA 2.182 54.237 52.037 0.031 0.000 0.624 17 A CB -0.889 18.132 19.000 0.035 0.000 0.822 17 A HN 0.207 nan 8.150 nan 0.000 0.444 18 V N -0.569 119.360 119.914 0.024 0.000 2.649 18 V HA 0.048 4.168 4.120 0.000 0.000 0.248 18 V C 2.359 178.463 176.094 0.015 0.000 1.054 18 V CA 1.977 64.289 62.300 0.021 0.000 1.073 18 V CB -0.470 31.365 31.823 0.021 0.000 0.699 18 V HN 0.559 nan 8.190 nan 0.000 0.463 19 G N -0.081 108.728 108.800 0.014 0.000 2.424 19 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 19 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 19 G C 1.506 176.413 174.900 0.012 0.000 1.202 19 G CA 1.106 46.213 45.100 0.012 0.000 0.793 19 G HN 0.491 nan 8.290 nan 0.000 0.534 20 I N 1.477 122.056 120.570 0.015 0.000 2.286 20 I HA -0.071 4.099 4.170 0.000 0.000 0.248 20 I C 2.933 179.062 176.117 0.019 0.000 1.115 20 I CA 0.881 62.191 61.300 0.017 0.000 1.392 20 I CB -0.340 37.671 38.000 0.019 0.000 1.065 20 I HN 0.255 nan 8.210 nan 0.000 0.418 21 G N 0.162 108.976 108.800 0.022 0.000 2.559 21 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 21 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 21 G C 1.614 176.522 174.900 0.013 0.000 1.126 21 G CA 0.954 46.069 45.100 0.024 0.000 0.778 21 G HN 0.527 nan 8.290 nan 0.000 0.543 22 S N -0.586 115.119 115.700 0.009 0.000 2.535 22 S HA 0.224 4.695 4.470 0.000 0.000 0.214 22 S C 2.026 176.629 174.600 0.005 0.000 0.980 22 S CA -0.246 57.956 58.200 0.003 0.000 0.907 22 S CB -0.042 63.159 63.200 0.002 0.000 0.790 22 S HN 0.295 nan 8.310 nan 0.000 0.510 23 I N 2.256 122.832 120.570 0.009 0.000 2.133 23 I HA -0.009 4.161 4.170 0.000 0.000 0.238 23 I C 2.922 179.045 176.117 0.010 0.000 1.074 23 I CA 1.419 62.725 61.300 0.009 0.000 1.342 23 I CB -1.052 36.955 38.000 0.011 0.000 1.053 23 I HN 0.472 nan 8.210 nan 0.000 0.404 24 G N 1.320 110.128 108.800 0.013 0.000 2.433 24 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 24 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 24 G C -0.602 174.305 174.900 0.013 0.000 1.186 24 G CA 0.691 45.800 45.100 0.015 0.000 0.779 24 G HN 0.300 nan 8.290 nan 0.000 0.543 25 P HA -0.018 nan 4.420 nan 0.000 0.217 25 P C 2.156 179.458 177.300 0.004 0.000 1.150 25 P CA 1.662 64.766 63.100 0.006 0.000 0.832 25 P CB -0.384 31.312 31.700 -0.006 0.000 0.787 26 G N -0.079 108.723 108.800 0.002 0.000 2.446 26 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 26 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 26 G C 1.498 176.401 174.900 0.004 0.000 1.168 26 G CA 0.648 45.749 45.100 0.002 0.000 0.771 26 G HN 0.213 nan 8.290 nan 0.000 0.551 27 L N 0.781 122.007 121.223 0.005 0.000 2.046 27 L HA 0.006 4.346 4.340 0.000 0.000 0.208 27 L C 3.201 180.075 176.870 0.006 0.000 1.077 27 L CA 1.120 55.964 54.840 0.005 0.000 0.747 27 L CB -0.705 41.358 42.059 0.006 0.000 0.896 27 L HN 0.330 nan 8.230 nan 0.000 0.432 28 G N -1.057 107.747 108.800 0.008 0.000 2.418 28 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 28 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 28 G C 1.507 176.412 174.900 0.008 0.000 1.158 28 G CA 0.346 45.451 45.100 0.009 0.000 0.771 28 G HN 0.384 nan 8.290 nan 0.000 0.545 29 Q N -0.023 119.782 119.800 0.009 0.000 2.124 29 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 29 Q C 2.846 178.849 176.000 0.006 0.000 0.977 29 Q CA 1.043 56.851 55.803 0.008 0.000 0.850 29 Q CB -0.333 28.409 28.738 0.006 0.000 0.901 29 Q HN 0.468 nan 8.270 nan 0.000 0.429 30 G N 0.686 109.489 108.800 0.004 0.000 2.402 30 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 30 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 30 G C 1.357 176.258 174.900 0.003 0.000 1.162 30 G CA 0.959 46.061 45.100 0.003 0.000 0.777 30 G HN 0.233 nan 8.290 nan 0.000 0.539 31 Q N 0.927 120.729 119.800 0.003 0.000 2.050 31 Q HA 0.082 4.422 4.340 0.000 0.000 0.202 31 Q C 2.650 178.651 176.000 0.000 0.000 0.980 31 Q CA 2.205 58.009 55.803 0.001 0.000 0.840 31 Q CB -0.700 28.039 28.738 0.001 0.000 0.898 31 Q HN 0.344 nan 8.270 nan 0.000 0.424 32 A N 0.328 123.149 122.820 0.001 0.000 1.877 32 A HA -0.012 4.308 4.320 0.000 0.000 0.216 32 A C 2.313 179.898 177.584 0.001 0.000 1.186 32 A CA 1.947 53.984 52.037 0.000 0.000 0.620 32 A CB -1.245 17.756 19.000 0.002 0.000 0.822 32 A HN 0.553 nan 8.150 nan 0.000 0.443 33 A N -0.530 122.292 122.820 0.003 0.000 1.930 33 A HA 0.158 4.478 4.320 0.000 0.000 0.217 33 A C 2.386 179.971 177.584 0.002 0.000 1.175 33 A CA 1.837 53.876 52.037 0.003 0.000 0.627 33 A CB -1.322 17.680 19.000 0.004 0.000 0.815 33 A HN 0.707 nan 8.150 nan 0.000 0.443 34 G N -0.973 107.828 108.800 0.001 0.000 2.418 34 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 34 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 34 G C 1.520 176.420 174.900 -0.000 0.000 1.158 34 G CA 0.949 46.049 45.100 0.000 0.000 0.771 34 G HN 0.475 nan 8.290 nan 0.000 0.545 35 Q N 0.478 120.278 119.800 -0.001 0.000 2.167 35 Q HA 0.050 4.390 4.340 0.000 0.000 0.202 35 Q C 2.896 178.895 176.000 -0.002 0.000 0.970 35 Q CA 1.203 57.005 55.803 -0.002 0.000 0.855 35 Q CB -0.540 28.196 28.738 -0.003 0.000 0.911 35 Q HN 0.471 nan 8.270 nan 0.000 0.438 36 A N 1.039 123.859 122.820 -0.001 0.000 1.873 36 A HA -0.128 4.192 4.320 0.000 0.000 0.215 36 A C 2.330 179.914 177.584 0.000 0.000 1.186 36 A CA 1.911 53.947 52.037 -0.000 0.000 0.616 36 A CB -0.769 18.231 19.000 0.001 0.000 0.823 36 A HN 0.285 nan 8.150 nan 0.000 0.442 37 V N -1.798 118.117 119.914 0.000 0.000 2.548 37 V HA -0.167 3.953 4.120 0.000 0.000 0.249 37 V C 2.131 178.225 176.094 -0.000 0.000 1.055 37 V CA 2.227 64.528 62.300 0.000 0.000 1.065 37 V CB -0.947 30.876 31.823 0.001 0.000 0.681 37 V HN 0.670 nan 8.190 nan 0.000 0.462 38 E N 1.692 121.891 120.200 -0.000 0.000 2.077 38 E HA -0.126 4.224 4.350 0.000 0.000 0.193 38 E C 2.196 178.796 176.600 -0.001 0.000 0.989 38 E CA 1.617 58.017 56.400 -0.001 0.000 0.800 38 E CB -0.650 29.050 29.700 -0.001 0.000 0.746 38 E HN 0.643 nan 8.360 nan 0.000 0.452 39 G N 1.087 109.886 108.800 -0.001 0.000 2.408 39 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 39 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 39 G C 1.585 176.484 174.900 -0.001 0.000 1.150 39 G CA 0.767 45.867 45.100 -0.002 0.000 0.776 39 G HN 0.253 nan 8.290 nan 0.000 0.542 40 I N 1.340 121.910 120.570 -0.001 0.000 2.226 40 I HA -0.159 4.011 4.170 0.000 0.000 0.245 40 I C 3.262 179.379 176.117 -0.000 0.000 1.100 40 I CA 0.922 62.222 61.300 -0.000 0.000 1.374 40 I CB -0.138 37.862 38.000 0.000 0.000 1.057 40 I HN 0.239 nan 8.210 nan 0.000 0.413 41 A N 0.647 123.467 122.820 -0.000 0.000 1.933 41 A HA -0.245 4.075 4.320 0.000 0.000 0.218 41 A C 2.453 180.037 177.584 -0.000 0.000 1.175 41 A CA 1.723 53.760 52.037 -0.000 0.000 0.628 41 A CB -0.610 18.390 19.000 -0.000 0.000 0.814 41 A HN 0.362 nan 8.150 nan 0.000 0.444 42 R N -1.367 119.132 120.500 -0.001 0.000 2.066 42 R HA -0.056 4.284 4.340 0.000 0.000 0.232 42 R C -0.066 176.233 176.300 -0.001 0.000 1.131 42 R CA 1.296 57.395 56.100 -0.001 0.000 0.955 42 R CB 0.030 30.329 30.300 -0.001 0.000 0.851 42 R HN 0.374 nan 8.270 nan 0.000 0.432 43 Q N -0.609 119.190 119.800 -0.001 0.000 3.090 43 Q HA 0.215 4.555 4.340 0.000 0.000 0.241 43 Q C -2.259 173.741 176.000 -0.000 0.000 0.958 43 Q CA -1.761 54.041 55.803 -0.001 0.000 0.715 43 Q CB 2.065 30.802 28.738 -0.001 0.000 1.298 43 Q HN 0.172 nan 8.270 nan 0.000 0.468 44 P HA -0.156 nan 4.420 nan 0.000 0.218 44 P C 0.938 178.238 177.300 0.000 0.000 1.148 44 P CA 1.157 64.257 63.100 0.000 0.000 0.822 44 P CB 0.512 32.212 31.700 0.000 0.000 0.784 45 E N -0.889 119.311 120.200 0.000 0.000 2.338 45 E HA -0.061 4.289 4.350 0.000 0.000 0.197 45 E C 1.513 178.113 176.600 0.000 0.000 1.007 45 E CA 0.584 56.984 56.400 0.000 0.000 0.849 45 E CB -0.259 29.441 29.700 0.000 0.000 0.774 45 E HN 0.151 nan 8.360 nan 0.000 0.506 46 A N 0.600 123.420 122.820 0.000 0.000 2.345 46 A HA -0.015 4.305 4.320 0.000 0.000 0.225 46 A C 1.708 179.293 177.584 0.000 0.000 1.243 46 A CA -0.106 51.931 52.037 -0.000 0.000 0.875 46 A CB -0.032 18.967 19.000 -0.001 0.000 0.929 46 A HN 0.159 nan 8.150 nan 0.000 0.502 47 E N 0.771 120.971 120.200 0.001 0.000 2.097 47 E HA -0.215 4.135 4.350 0.000 0.000 0.196 47 E C 1.976 178.577 176.600 0.002 0.000 1.000 47 E CA 1.642 58.042 56.400 0.001 0.000 0.804 47 E CB -0.364 29.337 29.700 0.001 0.000 0.740 47 E HN 0.509 nan 8.360 nan 0.000 0.454 48 G N 1.117 109.918 108.800 0.002 0.000 2.418 48 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 48 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 48 G C 1.650 176.553 174.900 0.004 0.000 1.158 48 G CA 1.022 46.124 45.100 0.003 0.000 0.771 48 G HN 0.246 nan 8.290 nan 0.000 0.545 49 K N -0.168 120.233 120.400 0.003 0.000 2.057 49 K HA 0.092 4.413 4.320 0.000 0.000 0.206 49 K C 2.451 179.052 176.600 0.002 0.000 1.050 49 K CA 0.829 57.117 56.287 0.002 0.000 0.935 49 K CB -0.208 32.292 32.500 0.001 0.000 0.715 49 K HN 0.310 nan 8.250 nan 0.000 0.439 50 I N 0.714 121.285 120.570 0.001 0.000 2.179 50 I HA -0.275 3.895 4.170 0.000 0.000 0.242 50 I C 2.694 178.813 176.117 0.003 0.000 1.088 50 I CA 1.142 62.443 61.300 0.001 0.000 1.357 50 I CB -0.182 37.818 38.000 0.000 0.000 1.051 50 I HN 0.131 nan 8.210 nan 0.000 0.409 51 R N 0.895 121.398 120.500 0.004 0.000 2.081 51 R HA -0.146 4.194 4.340 0.000 0.000 0.235 51 R C 2.332 178.638 176.300 0.010 0.000 1.131 51 R CA 1.664 57.768 56.100 0.007 0.000 0.960 51 R CB -0.545 29.758 30.300 0.006 0.000 0.856 51 R HN 0.439 nan 8.270 nan 0.000 0.436 52 G N -0.909 107.897 108.800 0.010 0.000 2.421 52 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 52 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 52 G C 1.316 176.227 174.900 0.018 0.000 1.171 52 G CA 1.258 46.367 45.100 0.015 0.000 0.775 52 G HN 0.335 nan 8.290 nan 0.000 0.543 53 T N 0.927 115.487 114.554 0.011 0.000 2.821 53 T HA -0.076 4.274 4.350 0.000 0.000 0.267 53 T C 2.242 176.949 174.700 0.011 0.000 1.046 53 T CA 1.065 63.170 62.100 0.007 0.000 1.139 53 T CB -0.176 68.690 68.868 -0.004 0.000 0.871 53 T HN 0.135 nan 8.240 nan 0.000 0.454 54 L N 1.187 122.417 121.223 0.011 0.000 2.046 54 L HA 0.031 4.371 4.340 0.000 0.000 0.208 54 L C 2.125 179.012 176.870 0.027 0.000 1.077 54 L CA 1.467 56.315 54.840 0.014 0.000 0.747 54 L CB -0.806 41.259 42.059 0.010 0.000 0.896 54 L HN 0.154 nan 8.230 nan 0.000 0.432 55 L N -0.820 120.420 121.223 0.028 0.000 2.046 55 L HA -0.174 4.166 4.340 0.000 0.000 0.208 55 L C 2.354 179.261 176.870 0.062 0.000 1.077 55 L CA 1.996 56.857 54.840 0.035 0.000 0.747 55 L CB -0.969 41.106 42.059 0.027 0.000 0.896 55 L HN 0.433 nan 8.230 nan 0.000 0.432 56 L N -1.043 120.226 121.223 0.077 0.000 2.012 56 L HA -0.204 4.136 4.340 0.000 0.000 0.210 56 L C 2.429 179.430 176.870 0.217 0.000 1.073 56 L CA 2.286 57.214 54.840 0.145 0.000 0.748 56 L CB -0.841 41.285 42.059 0.113 0.000 0.891 56 L HN 0.315 nan 8.230 nan 0.000 0.431 57 S N -0.339 115.427 115.700 0.110 0.000 2.368 57 S HA -0.108 4.362 4.470 0.000 0.000 0.224 57 S C 1.944 176.617 174.600 0.123 0.000 1.029 57 S CA 1.566 59.820 58.200 0.091 0.000 0.988 57 S CB -0.536 62.673 63.200 0.015 0.000 0.838 57 S HN 0.462 nan 8.310 nan 0.000 0.462 58 L N 1.253 122.524 121.223 0.079 0.000 2.079 58 L HA -0.164 4.177 4.340 0.000 0.000 0.210 58 L C 2.817 179.720 176.870 0.055 0.000 1.081 58 L CA 1.189 56.061 54.840 0.054 0.000 0.752 58 L CB -0.746 41.331 42.059 0.030 0.000 0.896 58 L HN 0.340 nan 8.230 nan 0.000 0.433 59 A N -0.163 122.701 122.820 0.073 0.000 1.877 59 A HA -0.214 4.107 4.320 0.000 0.000 0.216 59 A C 2.073 179.651 177.584 -0.011 0.000 1.186 59 A CA 1.428 53.475 52.037 0.017 0.000 0.620 59 A CB -0.853 18.150 19.000 0.006 0.000 0.822 59 A HN 0.295 nan 8.150 nan 0.000 0.443 60 F N -0.519 119.415 119.950 -0.027 0.000 2.161 60 F HA -0.189 4.338 4.527 0.000 0.000 0.300 60 F C 2.581 178.353 175.800 -0.047 0.000 1.089 60 F CA 1.864 59.850 58.000 -0.024 0.000 1.282 60 F CB -0.236 38.762 39.000 -0.003 0.000 1.010 60 F HN 0.136 nan 8.300 nan 0.000 0.485 61 M N -0.924 118.756 119.600 0.133 0.000 2.236 61 M HA -0.151 4.329 4.480 0.000 0.000 0.266 61 M C 2.110 178.390 176.300 -0.034 0.000 1.070 61 M CA 1.373 56.701 55.300 0.048 0.000 1.137 61 M CB -0.293 32.334 32.600 0.044 0.000 1.378 61 M HN -0.023 nan 8.290 nan 0.000 0.426 62 E N 0.873 121.044 120.200 -0.049 0.000 2.110 62 E HA -0.134 4.216 4.350 0.000 0.000 0.193 62 E C 1.815 178.303 176.600 -0.187 0.000 0.988 62 E CA 1.628 57.974 56.400 -0.090 0.000 0.804 62 E CB -0.051 29.608 29.700 -0.068 0.000 0.745 62 E HN 0.412 nan 8.360 nan 0.000 0.458 63 A N 0.446 123.110 122.820 -0.260 0.000 1.972 63 A HA -0.145 4.175 4.320 0.000 0.000 0.219 63 A C 2.175 179.218 177.584 -0.902 0.000 1.169 63 A CA 1.333 53.058 52.037 -0.521 0.000 0.635 63 A CB -0.684 18.030 19.000 -0.476 0.000 0.810 63 A HN 0.343 nan 8.150 nan 0.000 0.446 64 L N -0.855 120.069 121.223 -0.499 0.000 2.012 64 L HA -0.174 4.166 4.340 0.000 0.000 0.210 64 L C 2.705 179.444 176.870 -0.217 0.000 1.073 64 L CA 1.854 56.504 54.840 -0.317 0.000 0.748 64 L CB -1.083 40.949 42.059 -0.045 0.000 0.891 64 L HN 0.321 nan 8.230 nan 0.000 0.431 65 T N -0.056 114.398 114.554 -0.167 0.000 2.904 65 T HA -0.030 4.320 4.350 0.000 0.000 0.267 65 T C 1.945 176.588 174.700 -0.094 0.000 1.059 65 T CA 0.933 62.983 62.100 -0.084 0.000 1.137 65 T CB -0.128 68.707 68.868 -0.055 0.000 0.879 65 T HN 0.186 nan 8.240 nan 0.000 0.467 66 I N 0.379 120.834 120.570 -0.192 0.000 2.286 66 I HA -0.190 3.980 4.170 0.000 0.000 0.248 66 I C 2.068 178.172 176.117 -0.021 0.000 1.115 66 I CA 1.262 62.483 61.300 -0.133 0.000 1.392 66 I CB -0.386 37.507 38.000 -0.178 0.000 1.065 66 I HN 0.221 nan 8.210 nan 0.000 0.418 67 Y N 0.903 121.202 120.300 -0.002 0.000 2.165 67 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 67 Y C 2.645 178.549 175.900 0.007 0.000 1.155 67 Y CA 0.948 59.048 58.100 0.000 0.000 1.164 67 Y CB -1.718 36.743 38.460 0.001 0.000 0.978 67 Y HN 0.130 nan 8.280 nan 0.000 0.513 68 G N -0.242 108.646 108.800 0.148 0.000 2.418 68 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 68 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 68 G C 1.745 176.684 174.900 0.066 0.000 1.158 68 G CA 0.934 46.087 45.100 0.088 0.000 0.771 68 G HN 0.380 nan 8.290 nan 0.000 0.545 69 L N 0.855 122.109 121.223 0.053 0.000 2.046 69 L HA 0.002 4.342 4.340 0.000 0.000 0.208 69 L C 2.863 179.772 176.870 0.065 0.000 1.077 69 L CA 1.403 56.272 54.840 0.048 0.000 0.747 69 L CB -0.476 41.600 42.059 0.029 0.000 0.896 69 L HN 0.073 nan 8.230 nan 0.000 0.432 70 V N -1.176 118.786 119.914 0.080 0.000 2.295 70 V HA -0.279 3.841 4.120 0.000 0.000 0.246 70 V C 2.512 178.646 176.094 0.067 0.000 1.049 70 V CA 1.684 64.032 62.300 0.080 0.000 1.024 70 V CB -0.499 31.384 31.823 0.100 0.000 0.648 70 V HN 0.349 nan 8.190 nan 0.000 0.447 71 V N 0.290 120.243 119.914 0.065 0.000 2.287 71 V HA -0.285 3.836 4.120 0.000 0.000 0.248 71 V C 2.724 178.840 176.094 0.037 0.000 1.053 71 V CA 2.079 64.406 62.300 0.045 0.000 1.027 71 V CB -1.183 30.668 31.823 0.046 0.000 0.646 71 V HN 0.569 nan 8.190 nan 0.000 0.447 72 A N -0.203 122.642 122.820 0.041 0.000 1.883 72 A HA -0.198 4.122 4.320 0.000 0.000 0.217 72 A C 2.202 179.807 177.584 0.035 0.000 1.186 72 A CA 2.035 54.089 52.037 0.029 0.000 0.624 72 A CB -0.580 18.439 19.000 0.033 0.000 0.822 72 A HN 0.522 nan 8.150 nan 0.000 0.444 73 L N -0.672 120.604 121.223 0.087 0.000 2.141 73 L HA -0.121 4.219 4.340 0.000 0.000 0.209 73 L C 2.475 179.437 176.870 0.154 0.000 1.094 73 L CA 0.725 55.675 54.840 0.183 0.000 0.763 73 L CB -0.524 41.658 42.059 0.205 0.000 0.908 73 L HN 0.241 nan 8.230 nan 0.000 0.437 74 V N 0.248 120.208 119.914 0.077 0.000 2.343 74 V HA -0.280 3.841 4.120 0.000 0.000 0.247 74 V C 2.396 178.486 176.094 -0.007 0.000 1.051 74 V CA 1.606 63.928 62.300 0.037 0.000 1.036 74 V CB -0.341 31.485 31.823 0.005 0.000 0.654 74 V HN 0.352 nan 8.190 nan 0.000 0.451 75 L N -0.900 120.310 121.223 -0.022 0.000 2.131 75 L HA -0.153 4.187 4.340 0.000 0.000 0.210 75 L C 2.211 179.016 176.870 -0.107 0.000 1.092 75 L CA 1.386 56.197 54.840 -0.049 0.000 0.759 75 L CB -0.323 41.721 42.059 -0.026 0.000 0.903 75 L HN 0.323 nan 8.230 nan 0.000 0.435 76 L N -2.557 118.555 121.223 -0.186 0.000 2.354 76 L HA 0.020 4.360 4.340 0.000 0.000 0.212 76 L C 1.456 177.967 176.870 -0.598 0.000 1.091 76 L CA 0.524 55.094 54.840 -0.449 0.000 0.828 76 L CB 0.087 41.743 42.059 -0.672 0.000 0.973 76 L HN 0.151 nan 8.230 nan 0.000 0.461 77 F N -0.847 119.095 119.950 -0.014 0.000 2.784 77 F HA 0.374 4.901 4.527 0.000 0.000 0.323 77 F C 1.015 176.799 175.800 -0.026 0.000 1.085 77 F CA -0.129 57.862 58.000 -0.016 0.000 1.196 77 F CB 0.459 39.452 39.000 -0.012 0.000 1.053 77 F HN -0.140 nan 8.300 nan 0.000 0.578 78 A N 0.337 123.214 122.820 0.095 0.000 3.045 78 A HA 0.264 4.584 4.320 0.000 0.000 0.244 78 A C -0.430 177.124 177.584 -0.049 0.000 0.917 78 A CA -0.466 51.587 52.037 0.027 0.000 1.075 78 A CB -0.790 18.227 19.000 0.028 0.000 1.202 78 A HN 0.144 nan 8.150 nan 0.000 0.486 79 N N 1.876 120.537 118.700 -0.065 0.000 2.468 79 N HA 0.233 4.973 4.740 0.000 0.000 0.265 79 N C -0.768 174.618 175.510 -0.207 0.000 1.199 79 N CA -0.980 51.996 53.050 -0.124 0.000 0.928 79 N CB 1.145 39.590 38.487 -0.071 0.000 1.059 79 N HN 0.221 nan 8.380 nan 0.000 0.467 80 P HA -0.075 nan 4.420 nan 0.000 0.223 80 P C 0.077 177.085 177.300 -0.486 0.000 1.151 80 P CA 1.304 64.055 63.100 -0.581 0.000 0.787 80 P CB 0.124 31.224 31.700 -1.001 0.000 0.788 81 F N -0.536 119.413 119.950 -0.002 0.000 2.557 81 F HA 0.112 4.639 4.527 0.000 0.000 0.278 81 F C 1.495 177.292 175.800 -0.005 0.000 1.051 81 F CA -0.284 57.714 58.000 -0.004 0.000 1.357 81 F CB 0.042 39.039 39.000 -0.006 0.000 1.104 81 F HN -0.293 nan 8.300 nan 0.000 0.654 82 V N 0.000 120.000 119.914 0.144 0.000 0.000 82 V HA 0.000 4.120 4.120 0.000 0.000 0.000 82 V CA 0.000 62.349 62.300 0.081 0.000 0.000 82 V CB 0.000 31.870 31.823 0.078 0.000 0.000 82 V HN 0.000 nan 8.190 nan 0.000 0.000