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 2qz8_1_A DATA FIRST_RESID 5 DATA SEQUENCE LDDIDRILVR ELAADGRVTL SELATRAGLS VSAVQSRVRR LESRGVVQGY DATA SEQUENCE SARINPEAVG HLLSAFVAIT PLDPSQPDDA PARLEHIEEV ESCYSVAGEE DATA SEQUENCE SYVMLVRVAS ARALEDLLQR IRTTANVRTR STIILNTFYS DRQHIP 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.868 176.870 -0.004 0.000 1.165 5 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 5 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 6 D N 0.157 120.557 120.400 -0.002 0.000 2.361 6 D HA 0.090 4.730 4.640 -0.000 0.000 0.239 6 D C 0.686 176.985 176.300 -0.001 0.000 1.200 6 D CA -0.192 53.807 54.000 -0.001 0.000 0.915 6 D CB 0.889 41.689 40.800 0.001 0.000 1.170 6 D HN 0.399 nan 8.370 nan 0.000 0.444 7 D N -0.150 120.249 120.400 -0.001 0.000 2.203 7 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 7 D C 1.593 177.893 176.300 0.001 0.000 0.997 7 D CA 0.822 54.821 54.000 -0.001 0.000 0.863 7 D CB -0.202 40.598 40.800 -0.000 0.000 0.928 7 D HN 0.506 nan 8.370 nan 0.000 0.458 8 I N 0.385 120.956 120.570 0.003 0.000 2.277 8 I HA -0.168 4.001 4.170 -0.000 0.000 0.243 8 I C 1.350 177.471 176.117 0.006 0.000 1.094 8 I CA 1.324 62.627 61.300 0.005 0.000 1.393 8 I CB -0.033 37.971 38.000 0.006 0.000 1.078 8 I HN -0.245 nan 8.210 nan 0.000 0.417 9 D N 0.433 120.836 120.400 0.005 0.000 2.182 9 D HA -0.224 4.416 4.640 -0.000 0.000 0.201 9 D C 2.273 178.575 176.300 0.003 0.000 0.986 9 D CA 0.923 54.926 54.000 0.006 0.000 0.847 9 D CB -0.147 40.655 40.800 0.004 0.000 0.942 9 D HN 0.176 nan 8.370 nan 0.000 0.467 10 R N 0.198 120.697 120.500 -0.001 0.000 2.080 10 R HA -0.053 4.287 4.340 -0.000 0.000 0.236 10 R C 2.353 178.652 176.300 -0.001 0.000 1.137 10 R CA 0.929 57.026 56.100 -0.005 0.000 0.943 10 R CB -0.505 29.791 30.300 -0.008 0.000 0.846 10 R HN 0.206 nan 8.270 nan 0.000 0.431 11 I N 0.058 120.630 120.570 0.004 0.000 2.226 11 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 11 I C 1.977 178.102 176.117 0.013 0.000 1.100 11 I CA 1.103 62.408 61.300 0.008 0.000 1.374 11 I CB -0.235 37.770 38.000 0.009 0.000 1.057 11 I HN 0.149 nan 8.210 nan 0.000 0.413 12 L N -0.307 120.925 121.223 0.015 0.000 2.017 12 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 12 L C 2.615 179.499 176.870 0.025 0.000 1.073 12 L CA 1.117 55.971 54.840 0.024 0.000 0.745 12 L CB -0.718 41.357 42.059 0.026 0.000 0.894 12 L HN 0.069 nan 8.230 nan 0.000 0.432 13 V N -0.213 119.709 119.914 0.014 0.000 2.295 13 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 13 V C 2.722 178.820 176.094 0.006 0.000 1.049 13 V CA 1.927 64.230 62.300 0.005 0.000 1.024 13 V CB -0.604 31.215 31.823 -0.007 0.000 0.648 13 V HN 0.430 nan 8.190 nan 0.000 0.447 14 R N -0.152 120.352 120.500 0.006 0.000 2.094 14 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 14 R C 2.380 178.693 176.300 0.021 0.000 1.137 14 R CA 2.024 58.130 56.100 0.011 0.000 0.943 14 R CB -0.234 30.072 30.300 0.010 0.000 0.850 14 R HN 0.481 nan 8.270 nan 0.000 0.433 15 E N 0.598 120.813 120.200 0.025 0.000 2.077 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 15 E C 2.143 178.769 176.600 0.044 0.000 0.989 15 E CA 1.073 57.493 56.400 0.032 0.000 0.800 15 E CB -0.257 29.462 29.700 0.032 0.000 0.746 15 E HN 0.421 nan 8.360 nan 0.000 0.452 16 L N 0.464 121.717 121.223 0.049 0.000 2.046 16 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 16 L C 2.522 179.418 176.870 0.044 0.000 1.077 16 L CA 1.219 56.100 54.840 0.070 0.000 0.747 16 L CB -0.504 41.596 42.059 0.069 0.000 0.896 16 L HN 0.065 nan 8.230 nan 0.000 0.432 17 A N -0.104 122.729 122.820 0.021 0.000 1.933 17 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 17 A C 2.512 180.114 177.584 0.030 0.000 1.175 17 A CA 1.675 53.721 52.037 0.015 0.000 0.628 17 A CB -0.677 18.330 19.000 0.013 0.000 0.814 17 A HN 0.406 nan 8.150 nan 0.000 0.444 18 A N -1.617 121.224 122.820 0.034 0.000 1.933 18 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 18 A C 0.859 178.467 177.584 0.040 0.000 1.175 18 A CA 1.657 53.715 52.037 0.035 0.000 0.628 18 A CB -0.041 18.978 19.000 0.031 0.000 0.814 18 A HN 0.440 nan 8.150 nan 0.000 0.444 19 D N -3.143 117.287 120.400 0.049 0.000 2.419 19 D HA 0.300 4.940 4.640 -0.000 0.000 0.219 19 D C 0.772 177.125 176.300 0.088 0.000 1.349 19 D CA 0.358 54.393 54.000 0.059 0.000 0.964 19 D CB 0.586 41.413 40.800 0.046 0.000 1.463 19 D HN 0.011 nan 8.370 nan 0.000 0.573 20 G N 2.409 111.283 108.800 0.123 0.000 2.498 20 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 20 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 20 G C 1.248 176.252 174.900 0.174 0.000 1.119 20 G CA 0.395 45.637 45.100 0.236 0.000 0.766 20 G HN 0.442 nan 8.290 nan 0.000 0.552 21 R N -0.501 120.052 120.500 0.088 0.000 2.299 21 R HA 0.170 4.510 4.340 -0.000 0.000 0.197 21 R C 0.892 177.204 176.300 0.021 0.000 0.971 21 R CA -0.317 55.802 56.100 0.033 0.000 1.030 21 R CB 0.015 30.329 30.300 0.024 0.000 0.932 21 R HN 0.232 nan 8.270 nan 0.000 0.477 22 V N 3.028 122.967 119.914 0.041 0.000 2.644 22 V HA -0.092 4.028 4.120 -0.000 0.000 0.305 22 V C 0.638 176.741 176.094 0.015 0.000 1.053 22 V CA 0.447 62.765 62.300 0.030 0.000 1.186 22 V CB 0.627 32.474 31.823 0.040 0.000 0.895 22 V HN 0.422 nan 8.190 nan 0.000 0.490 23 T N 4.895 119.452 114.554 0.005 0.000 2.816 23 T HA 0.336 4.686 4.350 -0.000 0.000 0.282 23 T C 1.261 175.961 174.700 -0.001 0.000 0.993 23 T CA -0.293 61.803 62.100 -0.006 0.000 0.994 23 T CB 0.961 69.824 68.868 -0.008 0.000 1.025 23 T HN 0.523 nan 8.240 nan 0.000 0.529 24 L N 0.776 121.995 121.223 -0.007 0.000 2.079 24 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 24 L C 3.149 180.021 176.870 0.002 0.000 1.081 24 L CA 1.385 56.224 54.840 -0.001 0.000 0.752 24 L CB -0.882 41.173 42.059 -0.006 0.000 0.896 24 L HN 0.738 nan 8.230 nan 0.000 0.433 25 S N -0.369 115.332 115.700 0.000 0.000 2.368 25 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 25 S C 1.848 176.451 174.600 0.005 0.000 1.029 25 S CA 1.304 59.505 58.200 0.002 0.000 0.988 25 S CB -0.149 63.051 63.200 0.000 0.000 0.838 25 S HN 0.470 nan 8.310 nan 0.000 0.462 26 E N 0.869 121.073 120.200 0.006 0.000 2.150 26 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 26 E C 1.920 178.527 176.600 0.012 0.000 0.985 26 E CA 0.672 57.078 56.400 0.009 0.000 0.814 26 E CB -0.191 29.515 29.700 0.010 0.000 0.752 26 E HN 0.399 nan 8.360 nan 0.000 0.466 27 L N 0.416 121.647 121.223 0.013 0.000 2.109 27 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 27 L C 2.526 179.404 176.870 0.013 0.000 1.086 27 L CA 0.779 55.629 54.840 0.016 0.000 0.760 27 L CB -0.362 41.709 42.059 0.021 0.000 0.910 27 L HN 0.155 nan 8.230 nan 0.000 0.437 28 A N 0.168 122.994 122.820 0.010 0.000 1.902 28 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 28 A C 2.465 180.054 177.584 0.007 0.000 1.181 28 A CA 2.390 54.432 52.037 0.008 0.000 0.623 28 A CB -0.974 18.029 19.000 0.006 0.000 0.818 28 A HN 0.504 nan 8.150 nan 0.000 0.443 29 T N -2.573 111.985 114.554 0.007 0.000 2.857 29 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 29 T C 1.993 176.698 174.700 0.008 0.000 1.048 29 T CA 1.405 63.509 62.100 0.007 0.000 1.139 29 T CB -0.253 68.619 68.868 0.006 0.000 0.874 29 T HN 0.380 nan 8.240 nan 0.000 0.455 30 R N 0.838 121.343 120.500 0.009 0.000 2.115 30 R HA 0.342 4.682 4.340 -0.000 0.000 0.226 30 R C 2.740 179.046 176.300 0.010 0.000 1.100 30 R CA 1.269 57.375 56.100 0.010 0.000 0.980 30 R CB -0.512 29.796 30.300 0.013 0.000 0.875 30 R HN 0.587 nan 8.270 nan 0.000 0.445 31 A N -1.039 121.787 122.820 0.010 0.000 1.911 31 A HA 0.293 4.613 4.320 -0.000 0.000 0.212 31 A C 1.250 178.839 177.584 0.008 0.000 1.189 31 A CA 0.960 53.002 52.037 0.009 0.000 0.639 31 A CB -0.101 18.905 19.000 0.011 0.000 0.839 31 A HN 0.365 nan 8.150 nan 0.000 0.449 32 G N -1.142 107.662 108.800 0.007 0.000 2.309 32 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.183 32 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.183 32 G C -0.265 174.638 174.900 0.006 0.000 1.063 32 G CA 0.154 45.257 45.100 0.006 0.000 0.768 32 G HN 0.521 nan 8.290 nan 0.000 0.490 33 L N -0.651 120.575 121.223 0.006 0.000 2.223 33 L HA 0.834 5.174 4.340 -0.000 0.000 0.243 33 L C 1.106 177.979 176.870 0.005 0.000 1.105 33 L CA -0.700 54.143 54.840 0.006 0.000 0.943 33 L CB 1.268 43.331 42.059 0.007 0.000 1.542 33 L HN 0.399 nan 8.230 nan 0.000 0.437 34 S N -0.563 115.140 115.700 0.005 0.000 2.681 34 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 34 S C 0.800 175.402 174.600 0.004 0.000 1.209 34 S CA -0.049 58.153 58.200 0.004 0.000 0.988 34 S CB 1.458 64.660 63.200 0.003 0.000 1.006 34 S HN 0.584 nan 8.310 nan 0.000 0.558 35 V N -1.394 118.522 119.914 0.003 0.000 2.951 35 V HA 0.057 4.177 4.120 -0.000 0.000 0.255 35 V C 2.050 178.146 176.094 0.003 0.000 1.088 35 V CA 1.665 63.966 62.300 0.002 0.000 1.109 35 V CB -1.108 30.715 31.823 -0.000 0.000 0.724 35 V HN 0.790 nan 8.190 nan 0.000 0.471 36 S N 0.523 116.224 115.700 0.002 0.000 2.387 36 S HA 0.085 4.554 4.470 -0.000 0.000 0.226 36 S C 2.219 176.822 174.600 0.005 0.000 1.026 36 S CA 1.464 59.666 58.200 0.003 0.000 0.972 36 S CB -0.364 62.837 63.200 0.002 0.000 0.814 36 S HN 0.913 nan 8.310 nan 0.000 0.477 37 A N 1.206 124.029 122.820 0.005 0.000 1.835 37 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 37 A C 2.261 179.851 177.584 0.010 0.000 1.199 37 A CA 1.738 53.780 52.037 0.007 0.000 0.615 37 A CB -1.257 17.747 19.000 0.007 0.000 0.838 37 A HN 0.308 nan 8.150 nan 0.000 0.444 38 V N 0.346 120.266 119.914 0.010 0.000 2.218 38 V HA -0.432 3.688 4.120 -0.000 0.000 0.251 38 V C 2.808 178.911 176.094 0.016 0.000 1.057 38 V CA 2.908 65.216 62.300 0.014 0.000 1.022 38 V CB -1.069 30.761 31.823 0.013 0.000 0.645 38 V HN 0.839 nan 8.190 nan 0.000 0.451 39 Q N 0.998 120.804 119.800 0.011 0.000 2.142 39 Q HA -0.305 4.035 4.340 -0.000 0.000 0.213 39 Q C 2.201 178.210 176.000 0.015 0.000 1.004 39 Q CA 3.371 59.180 55.803 0.010 0.000 0.883 39 Q CB -0.617 28.122 28.738 0.003 0.000 0.939 39 Q HN 0.847 nan 8.270 nan 0.000 0.413 40 S N -0.723 114.984 115.700 0.013 0.000 2.357 40 S HA -0.129 4.341 4.470 -0.000 0.000 0.221 40 S C 1.971 176.582 174.600 0.018 0.000 1.031 40 S CA 0.886 59.094 58.200 0.014 0.000 0.982 40 S CB -0.425 62.781 63.200 0.010 0.000 0.853 40 S HN 0.490 nan 8.310 nan 0.000 0.458 41 R N 0.710 121.221 120.500 0.018 0.000 2.083 41 R HA -0.033 4.307 4.340 -0.000 0.000 0.237 41 R C 2.406 178.724 176.300 0.029 0.000 1.137 41 R CA 1.637 57.749 56.100 0.020 0.000 0.951 41 R CB -1.005 29.306 30.300 0.018 0.000 0.851 41 R HN 0.362 nan 8.270 nan 0.000 0.434 42 V N 0.877 120.814 119.914 0.037 0.000 2.287 42 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 42 V C 2.305 178.437 176.094 0.064 0.000 1.053 42 V CA 1.780 64.115 62.300 0.059 0.000 1.027 42 V CB -0.474 31.391 31.823 0.069 0.000 0.646 42 V HN 0.186 nan 8.190 nan 0.000 0.447 43 R N -0.261 120.268 120.500 0.048 0.000 2.127 43 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 43 R C 2.363 178.686 176.300 0.038 0.000 1.134 43 R CA 1.375 57.502 56.100 0.045 0.000 0.975 43 R CB -0.743 29.574 30.300 0.029 0.000 0.865 43 R HN 0.444 nan 8.270 nan 0.000 0.447 44 R N -0.053 120.465 120.500 0.030 0.000 2.061 44 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 44 R C 2.172 178.486 176.300 0.023 0.000 1.140 44 R CA 1.474 57.587 56.100 0.023 0.000 0.940 44 R CB -0.449 29.861 30.300 0.018 0.000 0.839 44 R HN 0.197 nan 8.270 nan 0.000 0.429 45 L N 0.701 121.939 121.223 0.026 0.000 2.081 45 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 45 L C 2.291 179.173 176.870 0.019 0.000 1.080 45 L CA 1.696 56.548 54.840 0.020 0.000 0.754 45 L CB -0.398 41.675 42.059 0.023 0.000 0.893 45 L HN 0.345 nan 8.230 nan 0.000 0.433 46 E N -0.433 119.791 120.200 0.039 0.000 2.072 46 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 46 E C 2.317 178.933 176.600 0.028 0.000 0.985 46 E CA 1.483 57.908 56.400 0.042 0.000 0.801 46 E CB -0.054 29.703 29.700 0.095 0.000 0.750 46 E HN 0.548 nan 8.360 nan 0.000 0.452 47 S N 1.101 116.817 115.700 0.028 0.000 2.383 47 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 47 S C 1.835 176.443 174.600 0.013 0.000 1.026 47 S CA 0.595 58.808 58.200 0.020 0.000 0.981 47 S CB -0.254 62.958 63.200 0.019 0.000 0.818 47 S HN 0.124 nan 8.310 nan 0.000 0.472 48 R N 1.270 121.777 120.500 0.011 0.000 2.339 48 R HA 0.229 4.568 4.340 -0.000 0.000 0.199 48 R C 1.604 177.906 176.300 0.002 0.000 1.018 48 R CA 0.414 56.518 56.100 0.006 0.000 1.036 48 R CB -0.686 29.617 30.300 0.006 0.000 0.899 48 R HN 0.635 nan 8.270 nan 0.000 0.473 49 G N 0.174 108.975 108.800 0.001 0.000 2.155 49 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 49 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 49 G C 0.813 175.704 174.900 -0.014 0.000 0.983 49 G CA 0.354 45.451 45.100 -0.006 0.000 0.676 49 G HN 0.226 nan 8.290 nan 0.000 0.528 50 V N -0.435 119.471 119.914 -0.014 0.000 2.323 50 V HA -0.009 4.111 4.120 -0.000 0.000 0.244 50 V C 1.813 177.882 176.094 -0.041 0.000 1.041 50 V CA 1.800 64.088 62.300 -0.020 0.000 1.025 50 V CB -0.001 31.815 31.823 -0.012 0.000 0.656 50 V HN 0.305 nan 8.190 nan 0.000 0.451 51 V N 0.973 120.855 119.914 -0.054 0.000 2.364 51 V HA 0.180 4.300 4.120 -0.000 0.000 0.272 51 V C 0.759 176.771 176.094 -0.137 0.000 1.036 51 V CA 0.053 62.280 62.300 -0.121 0.000 0.880 51 V CB 1.050 32.797 31.823 -0.128 0.000 0.991 51 V HN 0.469 nan 8.190 nan 0.000 0.460 52 Q N 3.258 122.964 119.800 -0.157 0.000 2.391 52 Q HA 0.402 4.742 4.340 -0.000 0.000 0.211 52 Q C 0.924 176.853 176.000 -0.119 0.000 0.908 52 Q CA 0.611 56.352 55.803 -0.103 0.000 0.920 52 Q CB 1.130 29.827 28.738 -0.069 0.000 1.056 52 Q HN 0.940 nan 8.270 nan 0.000 0.523 53 G N -1.118 107.535 108.800 -0.244 0.000 2.322 53 G HA2 0.248 4.208 3.960 -0.000 0.000 0.295 53 G HA3 0.248 4.208 3.960 -0.000 0.000 0.295 53 G C -1.583 173.090 174.900 -0.378 0.000 1.369 53 G CA -0.715 44.275 45.100 -0.184 0.000 0.821 53 G HN 0.096 nan 8.290 nan 0.000 0.536 54 Y N 0.524 120.831 120.300 0.012 0.000 2.717 54 Y HA 0.370 4.920 4.550 -0.000 0.000 0.250 54 Y C 1.599 177.507 175.900 0.013 0.000 1.149 54 Y CA -0.067 58.041 58.100 0.013 0.000 1.211 54 Y CB 0.859 39.325 38.460 0.010 0.000 1.289 54 Y HN 0.655 nan 8.280 nan 0.000 0.552 55 S N 1.275 117.045 115.700 0.116 0.000 2.552 55 S HA 0.459 4.929 4.470 -0.000 0.000 0.289 55 S C 0.566 175.208 174.600 0.071 0.000 1.304 55 S CA -0.418 57.831 58.200 0.083 0.000 1.063 55 S CB 1.051 64.282 63.200 0.052 0.000 0.848 55 S HN 0.337 nan 8.310 nan 0.000 0.499 56 A N 2.906 125.764 122.820 0.063 0.000 2.445 56 A HA 0.462 4.782 4.320 -0.000 0.000 0.242 56 A C 0.522 178.132 177.584 0.042 0.000 1.075 56 A CA -0.537 51.532 52.037 0.052 0.000 0.777 56 A CB 0.034 19.059 19.000 0.043 0.000 1.013 56 A HN 0.913 nan 8.150 nan 0.000 0.493 57 R N 1.635 122.159 120.500 0.040 0.000 2.216 57 R HA 0.401 4.741 4.340 -0.000 0.000 0.332 57 R C -0.648 175.672 176.300 0.033 0.000 1.056 57 R CA -0.160 55.962 56.100 0.037 0.000 0.901 57 R CB 0.165 30.488 30.300 0.039 0.000 1.039 57 R HN 0.585 nan 8.270 nan 0.000 0.456 58 I N 3.297 123.886 120.570 0.033 0.000 2.437 58 I HA 0.176 4.346 4.170 -0.000 0.000 0.298 58 I C 0.155 176.289 176.117 0.029 0.000 0.984 58 I CA -1.021 60.296 61.300 0.028 0.000 1.214 58 I CB 1.319 39.335 38.000 0.027 0.000 1.365 58 I HN 0.607 nan 8.210 nan 0.000 0.469 59 N N 8.161 126.873 118.700 0.019 0.000 2.427 59 N HA 0.077 4.817 4.740 -0.000 0.000 0.269 59 N C -1.804 173.717 175.510 0.019 0.000 1.235 59 N CA -1.316 51.742 53.050 0.015 0.000 0.934 59 N CB 1.006 39.495 38.487 0.004 0.000 1.121 59 N HN 0.262 nan 8.380 nan 0.000 0.480 60 P HA -0.130 nan 4.420 nan 0.000 0.216 60 P C 0.640 177.964 177.300 0.040 0.000 1.150 60 P CA 1.285 64.447 63.100 0.103 0.000 0.837 60 P CB 0.313 32.081 31.700 0.113 0.000 0.786 61 E N -0.532 119.674 120.200 0.011 0.000 2.153 61 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 61 E C 2.019 178.591 176.600 -0.047 0.000 0.988 61 E CA 1.063 57.454 56.400 -0.015 0.000 0.811 61 E CB -0.435 29.255 29.700 -0.017 0.000 0.746 61 E HN 0.194 nan 8.360 nan 0.000 0.466 62 A N 1.098 123.891 122.820 -0.044 0.000 2.015 62 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 62 A C 2.188 179.721 177.584 -0.085 0.000 1.163 62 A CA 1.159 53.165 52.037 -0.051 0.000 0.646 62 A CB -0.204 18.776 19.000 -0.032 0.000 0.806 62 A HN 0.209 nan 8.150 nan 0.000 0.448 63 V N -4.217 115.614 119.914 -0.138 0.000 3.249 63 V HA 0.600 4.720 4.120 -0.000 0.000 0.338 63 V C 1.082 176.966 176.094 -0.349 0.000 1.363 63 V CA 0.476 62.647 62.300 -0.216 0.000 1.205 63 V CB -0.827 30.865 31.823 -0.219 0.000 1.164 63 V HN 1.290 nan 8.190 nan 0.000 0.458 64 G N 0.492 109.142 108.800 -0.250 0.000 2.176 64 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 64 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 64 G C -0.013 174.794 174.900 -0.153 0.000 0.986 64 G CA 0.168 45.147 45.100 -0.202 0.000 0.643 64 G HN 0.696 nan 8.290 nan 0.000 0.522 65 H N 1.069 120.123 119.070 -0.027 0.000 3.014 65 H HA 0.459 5.015 4.556 0.000 0.000 0.266 65 H C 1.633 176.938 175.328 -0.037 0.000 1.455 65 H CA -0.161 55.867 56.048 -0.034 0.000 1.402 65 H CB 0.028 29.768 29.762 -0.038 0.000 1.626 65 H HN 0.311 nan 8.280 nan 0.000 0.520 66 L N 1.847 123.110 121.223 0.067 0.000 2.477 66 L HA 0.053 4.393 4.340 -0.000 0.000 0.220 66 L C 0.336 177.209 176.870 0.006 0.000 1.106 66 L CA 0.241 55.093 54.840 0.019 0.000 0.851 66 L CB 0.305 42.365 42.059 0.002 0.000 0.994 66 L HN 0.197 nan 8.230 nan 0.000 0.462 67 L N -0.507 120.724 121.223 0.012 0.000 2.349 67 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 67 L C -0.521 176.324 176.870 -0.042 0.000 0.996 67 L CA -0.154 54.677 54.840 -0.016 0.000 0.825 67 L CB 1.587 43.639 42.059 -0.012 0.000 1.243 67 L HN -0.208 nan 8.230 nan 0.000 0.412 68 S N 3.081 118.740 115.700 -0.069 0.000 2.607 68 S HA 1.038 5.508 4.470 -0.000 0.000 0.303 68 S C -0.760 173.755 174.600 -0.141 0.000 1.086 68 S CA -0.182 57.943 58.200 -0.126 0.000 0.995 68 S CB 1.828 64.937 63.200 -0.151 0.000 1.084 68 S HN 1.101 nan 8.310 nan 0.000 0.507 69 A N 1.110 123.802 122.820 -0.212 0.000 2.599 69 A HA 0.686 5.006 4.320 -0.000 0.000 0.294 69 A C -1.832 175.588 177.584 -0.272 0.000 1.055 69 A CA -0.755 51.180 52.037 -0.171 0.000 0.683 69 A CB 0.488 19.453 19.000 -0.058 0.000 1.278 69 A HN 0.540 nan 8.150 nan 0.000 0.412 70 F N 0.711 120.670 119.950 0.014 0.000 2.396 70 F HA 0.533 5.060 4.527 0.000 0.000 0.343 70 F C 0.393 176.208 175.800 0.025 0.000 1.104 70 F CA -0.163 57.853 58.000 0.027 0.000 1.161 70 F CB 1.859 40.874 39.000 0.026 0.000 1.146 70 F HN 0.245 nan 8.300 nan 0.000 0.522 71 V N 3.285 123.324 119.914 0.208 0.000 2.376 71 V HA 0.624 4.744 4.120 -0.000 0.000 0.287 71 V C -0.132 176.052 176.094 0.150 0.000 1.015 71 V CA -1.045 61.334 62.300 0.133 0.000 0.834 71 V CB 1.159 33.025 31.823 0.072 0.000 1.001 71 V HN 0.891 nan 8.190 nan 0.000 0.428 72 A N 6.979 129.874 122.820 0.124 0.000 2.301 72 A HA 0.885 5.205 4.320 -0.000 0.000 0.298 72 A C -0.272 177.373 177.584 0.102 0.000 1.185 72 A CA -0.367 51.738 52.037 0.113 0.000 0.830 72 A CB 0.317 19.360 19.000 0.072 0.000 1.112 72 A HN 0.971 nan 8.150 nan 0.000 0.508 73 I N -0.800 119.851 120.570 0.136 0.000 2.740 73 I HA 0.844 5.014 4.170 -0.000 0.000 0.303 73 I C -0.601 175.597 176.117 0.136 0.000 1.044 73 I CA -0.568 60.811 61.300 0.133 0.000 1.064 73 I CB 2.636 40.727 38.000 0.151 0.000 1.249 73 I HN 0.359 nan 8.210 nan 0.000 0.433 74 T N 3.761 118.375 114.554 0.100 0.000 2.928 74 T HA 0.441 4.791 4.350 -0.000 0.000 0.296 74 T C -2.762 171.985 174.700 0.079 0.000 1.000 74 T CA -1.078 61.065 62.100 0.072 0.000 0.989 74 T CB 1.892 70.780 68.868 0.033 0.000 1.005 74 T HN 0.426 nan 8.240 nan 0.000 0.442 75 P HA 0.189 nan 4.420 nan 0.000 0.266 75 P C 0.789 178.117 177.300 0.047 0.000 1.195 75 P CA -0.205 62.941 63.100 0.077 0.000 0.768 75 P CB 0.574 32.326 31.700 0.085 0.000 0.838 76 L N 0.729 121.976 121.223 0.040 0.000 2.201 76 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 76 L C 0.971 177.855 176.870 0.024 0.000 1.105 76 L CA 1.409 56.266 54.840 0.028 0.000 0.775 76 L CB -0.338 41.735 42.059 0.024 0.000 0.913 76 L HN 0.379 nan 8.230 nan 0.000 0.440 77 D N -0.594 119.822 120.400 0.027 0.000 2.432 77 D HA 0.198 4.838 4.640 -0.000 0.000 0.265 77 D C -1.889 174.426 176.300 0.026 0.000 1.160 77 D CA -2.116 51.897 54.000 0.023 0.000 0.911 77 D CB 1.272 42.085 40.800 0.020 0.000 1.052 77 D HN -0.146 nan 8.370 nan 0.000 0.508 78 P HA -0.082 nan 4.420 nan 0.000 0.225 78 P C 1.206 178.516 177.300 0.017 0.000 1.148 78 P CA 0.668 63.780 63.100 0.019 0.000 0.779 78 P CB 0.221 31.926 31.700 0.008 0.000 0.780 79 S N -2.492 113.217 115.700 0.015 0.000 2.522 79 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 79 S C 0.984 175.594 174.600 0.017 0.000 0.986 79 S CA 0.163 58.370 58.200 0.013 0.000 0.929 79 S CB -0.605 62.601 63.200 0.010 0.000 0.769 79 S HN 0.053 nan 8.310 nan 0.000 0.529 80 Q N 2.098 121.911 119.800 0.022 0.000 2.222 80 Q HA 0.472 4.812 4.340 -0.000 0.000 0.252 80 Q C -2.897 173.123 176.000 0.034 0.000 0.926 80 Q CA -2.572 53.246 55.803 0.024 0.000 0.899 80 Q CB 0.412 29.165 28.738 0.024 0.000 1.250 80 Q HN 0.174 nan 8.270 nan 0.000 0.441 81 P HA -0.017 nan 4.420 nan 0.000 0.266 81 P C 0.220 177.552 177.300 0.053 0.000 1.215 81 P CA 0.145 63.272 63.100 0.045 0.000 0.763 81 P CB 0.460 32.181 31.700 0.036 0.000 0.806 82 D N 2.224 122.672 120.400 0.080 0.000 2.249 82 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 82 D C -0.157 176.174 176.300 0.051 0.000 0.962 82 D CA 0.273 54.321 54.000 0.080 0.000 0.860 82 D CB -0.393 40.489 40.800 0.136 0.000 0.955 82 D HN 0.296 nan 8.370 nan 0.000 0.505 83 D N 0.858 121.289 120.400 0.053 0.000 2.737 83 D HA -0.224 4.416 4.640 -0.000 0.000 0.233 83 D C 1.282 177.545 176.300 -0.061 0.000 1.155 83 D CA 0.767 54.770 54.000 0.004 0.000 0.667 83 D CB -1.112 39.689 40.800 0.003 0.000 1.060 83 D HN 0.461 nan 8.370 nan 0.000 0.427 84 A N -0.185 122.564 122.820 -0.118 0.000 1.902 84 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 84 A C -0.102 177.301 177.584 -0.302 0.000 1.181 84 A CA 1.507 53.415 52.037 -0.215 0.000 0.623 84 A CB -0.870 17.986 19.000 -0.240 0.000 0.818 84 A HN 0.289 nan 8.150 nan 0.000 0.443 85 P HA -0.062 nan 4.420 nan 0.000 0.216 85 P C 1.736 178.941 177.300 -0.158 0.000 1.153 85 P CA 1.815 64.724 63.100 -0.318 0.000 0.848 85 P CB -0.115 31.393 31.700 -0.320 0.000 0.787 86 A N 0.140 122.892 122.820 -0.113 0.000 1.933 86 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 86 A C 2.208 179.784 177.584 -0.013 0.000 1.175 86 A CA 1.449 53.457 52.037 -0.050 0.000 0.628 86 A CB -1.063 17.917 19.000 -0.033 0.000 0.814 86 A HN 0.084 nan 8.150 nan 0.000 0.444 87 R N -0.875 119.613 120.500 -0.021 0.000 2.189 87 R HA 0.113 4.453 4.340 -0.000 0.000 0.218 87 R C 1.238 177.591 176.300 0.087 0.000 1.074 87 R CA 0.935 57.054 56.100 0.031 0.000 0.991 87 R CB -0.231 30.075 30.300 0.010 0.000 0.883 87 R HN 0.485 nan 8.270 nan 0.000 0.457 88 L N -0.469 120.748 121.223 -0.010 0.000 2.616 88 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 88 L C 1.962 178.757 176.870 -0.125 0.000 1.110 88 L CA 0.058 54.844 54.840 -0.090 0.000 0.884 88 L CB 0.072 42.057 42.059 -0.123 0.000 1.115 88 L HN 0.121 nan 8.230 nan 0.000 0.481 89 E N 0.709 120.897 120.200 -0.021 0.000 2.118 89 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 89 E C 1.957 178.547 176.600 -0.017 0.000 0.992 89 E CA 1.465 57.848 56.400 -0.028 0.000 0.804 89 E CB 0.079 29.777 29.700 -0.003 0.000 0.741 89 E HN 0.626 nan 8.360 nan 0.000 0.458 90 H N -0.221 118.824 119.070 -0.043 0.000 2.559 90 H HA 0.016 4.572 4.556 -0.000 0.000 0.273 90 H C 0.481 175.789 175.328 -0.033 0.000 1.000 90 H CA 0.282 56.310 56.048 -0.033 0.000 1.195 90 H CB -0.569 29.177 29.762 -0.027 0.000 1.368 90 H HN 0.135 nan 8.280 nan 0.000 0.592 91 I N 2.595 122.871 120.570 -0.490 0.000 2.363 91 I HA -0.015 4.154 4.170 -0.000 0.000 0.292 91 I C 0.781 176.790 176.117 -0.180 0.000 1.075 91 I CA 0.082 61.164 61.300 -0.363 0.000 1.333 91 I CB 0.980 38.764 38.000 -0.359 0.000 1.415 91 I HN 0.170 nan 8.210 nan 0.000 0.502 92 E N 3.657 123.785 120.200 -0.119 0.000 2.274 92 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 92 E C 1.157 177.693 176.600 -0.105 0.000 0.996 92 E CA 0.845 57.197 56.400 -0.080 0.000 0.840 92 E CB 0.184 29.862 29.700 -0.037 0.000 0.772 92 E HN 0.615 nan 8.360 nan 0.000 0.491 93 E N 0.336 120.460 120.200 -0.127 0.000 2.418 93 E HA -0.050 4.300 4.350 -0.000 0.000 0.197 93 E C -0.097 176.405 176.600 -0.164 0.000 1.026 93 E CA 0.248 56.544 56.400 -0.173 0.000 0.862 93 E CB 0.305 29.914 29.700 -0.152 0.000 0.799 93 E HN -0.041 nan 8.360 nan 0.000 0.518 94 V N 2.084 121.917 119.914 -0.135 0.000 2.387 94 V HA 0.002 4.122 4.120 -0.000 0.000 0.260 94 V C 1.325 177.354 176.094 -0.108 0.000 1.054 94 V CA 0.183 62.412 62.300 -0.118 0.000 0.967 94 V CB 1.015 32.769 31.823 -0.115 0.000 1.036 94 V HN 0.195 nan 8.190 nan 0.000 0.481 95 E N 4.007 124.145 120.200 -0.102 0.000 2.122 95 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 95 E C 0.799 177.353 176.600 -0.077 0.000 0.977 95 E CA 0.886 57.237 56.400 -0.082 0.000 0.820 95 E CB 0.444 30.099 29.700 -0.075 0.000 0.770 95 E HN 0.790 nan 8.360 nan 0.000 0.462 96 S N -1.227 114.425 115.700 -0.080 0.000 2.556 96 S HA 0.523 4.993 4.470 -0.000 0.000 0.271 96 S C -1.214 173.256 174.600 -0.217 0.000 1.135 96 S CA -1.009 57.087 58.200 -0.173 0.000 0.858 96 S CB 1.805 64.954 63.200 -0.086 0.000 1.114 96 S HN 0.183 nan 8.310 nan 0.000 0.468 97 C N 2.672 121.706 119.300 -0.444 0.000 2.607 97 C HA 0.799 5.259 4.460 -0.000 0.000 0.350 97 C C -2.101 172.677 174.990 -0.354 0.000 1.101 97 C CA -0.342 58.519 59.018 -0.262 0.000 1.282 97 C CB -0.521 27.112 27.740 -0.178 0.000 1.825 97 C HN 0.868 nan 8.230 nan 0.000 0.460 98 Y N 3.483 123.863 120.300 0.132 0.000 2.462 98 Y HA 0.582 5.132 4.550 -0.000 0.000 0.346 98 Y C 0.662 176.712 175.900 0.250 0.000 0.976 98 Y CA -0.529 57.659 58.100 0.147 0.000 1.044 98 Y CB 1.849 40.369 38.460 0.100 0.000 1.230 98 Y HN 0.710 nan 8.280 nan 0.000 0.455 99 S N 1.901 117.829 115.700 0.381 0.000 2.562 99 S HA 0.783 5.253 4.470 -0.000 0.000 0.275 99 S C -0.410 174.246 174.600 0.092 0.000 1.281 99 S CA -0.607 57.716 58.200 0.205 0.000 1.045 99 S CB 1.103 64.377 63.200 0.123 0.000 0.962 99 S HN 0.779 nan 8.310 nan 0.000 0.503 100 V N -1.395 118.504 119.914 -0.025 0.000 3.078 100 V HA 0.972 5.092 4.120 -0.000 0.000 0.311 100 V C 0.121 176.174 176.094 -0.068 0.000 1.138 100 V CA -1.112 61.171 62.300 -0.028 0.000 1.007 100 V CB 0.963 32.771 31.823 -0.024 0.000 1.045 100 V HN 1.282 nan 8.190 nan 0.000 0.432 101 A N 1.128 123.917 122.820 -0.053 0.000 2.296 101 A HA 0.959 5.279 4.320 -0.000 0.000 0.264 101 A C 0.989 178.540 177.584 -0.056 0.000 1.097 101 A CA 0.493 52.497 52.037 -0.054 0.000 0.811 101 A CB 0.060 19.035 19.000 -0.041 0.000 1.072 101 A HN 3.029 nan 8.150 nan 0.000 0.495 102 G N -0.884 107.886 108.800 -0.050 0.000 2.451 102 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.208 102 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.208 102 G C 0.571 175.444 174.900 -0.046 0.000 1.248 102 G CA 0.327 45.400 45.100 -0.045 0.000 0.989 102 G HN 0.659 nan 8.290 nan 0.000 0.559 103 E N 0.834 121.011 120.200 -0.038 0.000 2.028 103 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 103 E C 1.100 177.678 176.600 -0.036 0.000 0.984 103 E CA 1.372 57.753 56.400 -0.032 0.000 0.800 103 E CB -0.033 29.654 29.700 -0.021 0.000 0.758 103 E HN 0.529 nan 8.360 nan 0.000 0.448 104 E N -0.471 119.708 120.200 -0.035 0.000 2.345 104 E HA 0.120 4.470 4.350 -0.000 0.000 0.259 104 E C 0.861 177.408 176.600 -0.088 0.000 1.117 104 E CA -0.093 56.288 56.400 -0.032 0.000 0.913 104 E CB 1.310 31.011 29.700 0.001 0.000 1.057 104 E HN -0.131 nan 8.360 nan 0.000 0.432 105 S N 0.079 115.699 115.700 -0.134 0.000 2.441 105 S HA 0.096 4.566 4.470 -0.000 0.000 0.224 105 S C -0.423 173.800 174.600 -0.627 0.000 1.043 105 S CA 0.548 58.503 58.200 -0.409 0.000 0.948 105 S CB 0.091 62.988 63.200 -0.505 0.000 0.810 105 S HN 0.387 nan 8.310 nan 0.000 0.504 106 Y N -0.412 119.916 120.300 0.047 0.000 2.553 106 Y HA 0.663 5.213 4.550 -0.000 0.000 0.347 106 Y C -0.589 175.365 175.900 0.090 0.000 1.019 106 Y CA -1.169 56.975 58.100 0.073 0.000 1.032 106 Y CB 1.357 39.854 38.460 0.061 0.000 1.284 106 Y HN -0.267 nan 8.280 nan 0.000 0.466 107 V N 3.538 123.639 119.914 0.311 0.000 2.656 107 V HA 0.560 4.680 4.120 -0.000 0.000 0.307 107 V C -0.511 175.802 176.094 0.365 0.000 1.051 107 V CA -0.820 61.646 62.300 0.277 0.000 0.893 107 V CB 1.813 33.747 31.823 0.185 0.000 0.999 107 V HN 0.719 nan 8.190 nan 0.000 0.426 108 M N 4.803 124.587 119.600 0.306 0.000 2.530 108 M HA 0.576 5.056 4.480 -0.000 0.000 0.307 108 M C -1.476 174.960 176.300 0.227 0.000 1.161 108 M CA -0.852 54.585 55.300 0.229 0.000 0.903 108 M CB 2.448 35.101 32.600 0.088 0.000 1.711 108 M HN 0.451 nan 8.290 nan 0.000 0.451 109 L N 2.829 124.128 121.223 0.126 0.000 2.282 109 L HA 0.753 5.093 4.340 -0.000 0.000 0.288 109 L C -1.389 175.401 176.870 -0.132 0.000 1.033 109 L CA -0.424 54.343 54.840 -0.121 0.000 0.807 109 L CB 1.494 43.465 42.059 -0.146 0.000 1.209 109 L HN 0.534 nan 8.230 nan 0.000 0.423 110 V N 5.835 125.639 119.914 -0.184 0.000 2.789 110 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 110 V C -0.629 175.349 176.094 -0.194 0.000 1.073 110 V CA -0.729 61.477 62.300 -0.158 0.000 0.921 110 V CB 2.250 34.008 31.823 -0.109 0.000 1.009 110 V HN 0.767 nan 8.190 nan 0.000 0.426 111 R N 3.579 123.936 120.500 -0.238 0.000 2.621 111 R HA 0.849 5.189 4.340 -0.000 0.000 0.292 111 R C -1.155 174.973 176.300 -0.287 0.000 0.969 111 R CA -0.534 55.400 56.100 -0.277 0.000 0.887 111 R CB 2.171 32.232 30.300 -0.398 0.000 1.180 111 R HN 0.597 nan 8.270 nan 0.000 0.450 112 V N -2.257 117.589 119.914 -0.113 0.000 3.182 112 V HA 0.683 4.803 4.120 -0.000 0.000 0.308 112 V C 0.578 176.726 176.094 0.091 0.000 1.240 112 V CA -0.558 61.738 62.300 -0.007 0.000 1.063 112 V CB 1.689 33.497 31.823 -0.025 0.000 1.076 112 V HN 0.749 nan 8.190 nan 0.000 0.446 113 A N 0.726 123.602 122.820 0.094 0.000 1.970 113 A HA 0.522 4.842 4.320 -0.000 0.000 0.216 113 A C 1.168 178.771 177.584 0.031 0.000 1.170 113 A CA 1.452 53.531 52.037 0.070 0.000 0.645 113 A CB -0.616 18.411 19.000 0.046 0.000 0.816 113 A HN 2.139 nan 8.150 nan 0.000 0.447 114 S N -4.589 111.122 115.700 0.019 0.000 2.655 114 S HA 0.602 5.072 4.470 -0.000 0.000 0.266 114 S C 0.740 175.341 174.600 0.002 0.000 1.149 114 S CA 0.058 58.262 58.200 0.007 0.000 0.818 114 S CB 0.717 63.920 63.200 0.005 0.000 1.130 114 S HN 1.067 nan 8.310 nan 0.000 0.476 115 A N 1.236 124.056 122.820 -0.000 0.000 1.877 115 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 115 A C 2.115 179.698 177.584 -0.001 0.000 1.186 115 A CA 2.209 54.245 52.037 -0.002 0.000 0.620 115 A CB -1.145 17.855 19.000 -0.001 0.000 0.822 115 A HN 0.969 nan 8.150 nan 0.000 0.443 116 R N 0.418 120.918 120.500 0.000 0.000 2.091 116 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 116 R C 2.020 178.320 176.300 -0.000 0.000 1.136 116 R CA 2.199 58.299 56.100 0.000 0.000 0.959 116 R CB -0.904 29.396 30.300 0.001 0.000 0.856 116 R HN 0.374 nan 8.270 nan 0.000 0.437 117 A N 0.495 123.316 122.820 0.001 0.000 1.972 117 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 117 A C 2.071 179.651 177.584 -0.007 0.000 1.169 117 A CA 1.378 53.415 52.037 0.000 0.000 0.635 117 A CB -0.644 18.361 19.000 0.008 0.000 0.810 117 A HN 0.392 nan 8.150 nan 0.000 0.446 118 L N 0.153 121.370 121.223 -0.009 0.000 2.046 118 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 118 L C 2.250 179.114 176.870 -0.011 0.000 1.077 118 L CA 2.667 57.498 54.840 -0.015 0.000 0.747 118 L CB -0.610 41.441 42.059 -0.013 0.000 0.896 118 L HN 0.608 nan 8.230 nan 0.000 0.432 119 E N -1.025 119.172 120.200 -0.005 0.000 2.106 119 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 119 E C 1.630 178.228 176.600 -0.003 0.000 0.984 119 E CA 1.342 57.740 56.400 -0.002 0.000 0.806 119 E CB -0.014 29.686 29.700 0.000 0.000 0.750 119 E HN 0.522 nan 8.360 nan 0.000 0.458 120 D N 0.443 120.840 120.400 -0.005 0.000 2.117 120 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 120 D C 1.967 178.260 176.300 -0.011 0.000 0.982 120 D CA 0.639 54.636 54.000 -0.005 0.000 0.828 120 D CB -0.249 40.548 40.800 -0.004 0.000 0.967 120 D HN 0.198 nan 8.370 nan 0.000 0.464 121 L N 0.510 121.722 121.223 -0.017 0.000 2.046 121 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 121 L C 2.005 178.860 176.870 -0.025 0.000 1.077 121 L CA 1.230 56.053 54.840 -0.029 0.000 0.747 121 L CB -0.515 41.520 42.059 -0.040 0.000 0.896 121 L HN -0.032 nan 8.230 nan 0.000 0.432 122 L N -0.640 120.574 121.223 -0.015 0.000 2.012 122 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 122 L C 2.660 179.528 176.870 -0.004 0.000 1.073 122 L CA 1.841 56.677 54.840 -0.007 0.000 0.748 122 L CB -1.476 40.583 42.059 -0.000 0.000 0.891 122 L HN 0.452 nan 8.230 nan 0.000 0.431 123 Q N -0.204 119.594 119.800 -0.002 0.000 2.084 123 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 123 Q C 2.443 178.442 176.000 -0.001 0.000 0.978 123 Q CA 1.732 57.536 55.803 0.001 0.000 0.844 123 Q CB -0.235 28.504 28.738 0.002 0.000 0.898 123 Q HN 0.363 nan 8.270 nan 0.000 0.426 124 R N -0.401 120.094 120.500 -0.007 0.000 2.081 124 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 124 R C 2.203 178.495 176.300 -0.014 0.000 1.131 124 R CA 1.489 57.584 56.100 -0.009 0.000 0.960 124 R CB -0.352 29.936 30.300 -0.020 0.000 0.856 124 R HN 0.401 nan 8.270 nan 0.000 0.436 125 I N 0.670 121.226 120.570 -0.024 0.000 2.127 125 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 125 I C 2.589 178.703 176.117 -0.005 0.000 1.075 125 I CA 1.543 62.828 61.300 -0.025 0.000 1.334 125 I CB -0.278 37.707 38.000 -0.025 0.000 1.040 125 I HN 0.242 nan 8.210 nan 0.000 0.405 126 R N -0.081 120.422 120.500 0.004 0.000 2.091 126 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 126 R C 2.287 178.595 176.300 0.014 0.000 1.136 126 R CA 2.017 58.124 56.100 0.013 0.000 0.959 126 R CB -0.755 29.553 30.300 0.014 0.000 0.856 126 R HN 0.376 nan 8.270 nan 0.000 0.437 127 T N 0.182 114.744 114.554 0.012 0.000 2.777 127 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 127 T C 1.850 176.562 174.700 0.020 0.000 1.040 127 T CA 1.712 63.822 62.100 0.015 0.000 1.141 127 T CB -0.178 68.699 68.868 0.015 0.000 0.868 127 T HN 0.312 nan 8.240 nan 0.000 0.444 128 T N 1.582 116.150 114.554 0.022 0.000 2.857 128 T HA 0.118 4.468 4.350 -0.000 0.000 0.266 128 T C 1.982 176.700 174.700 0.029 0.000 1.048 128 T CA 1.130 63.253 62.100 0.038 0.000 1.139 128 T CB -0.190 68.708 68.868 0.050 0.000 0.874 128 T HN 0.393 nan 8.240 nan 0.000 0.455 129 A N 0.526 123.355 122.820 0.015 0.000 2.431 129 A HA 0.333 4.653 4.320 -0.000 0.000 0.239 129 A C 0.701 178.299 177.584 0.023 0.000 1.230 129 A CA -0.296 51.748 52.037 0.012 0.000 0.928 129 A CB -0.298 18.696 19.000 -0.010 0.000 1.006 129 A HN 0.511 nan 8.150 nan 0.000 0.520 130 N N -0.068 118.646 118.700 0.024 0.000 2.671 130 N HA -0.149 4.591 4.740 -0.000 0.000 0.261 130 N C -0.355 175.176 175.510 0.035 0.000 1.053 130 N CA 0.864 53.930 53.050 0.027 0.000 0.732 130 N CB -0.980 37.523 38.487 0.026 0.000 0.887 130 N HN 0.792 nan 8.380 nan 0.000 0.546 131 V N -1.392 118.543 119.914 0.036 0.000 3.102 131 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 131 V C 0.249 176.366 176.094 0.039 0.000 1.135 131 V CA -1.189 61.140 62.300 0.048 0.000 1.022 131 V CB 1.902 33.764 31.823 0.065 0.000 1.056 131 V HN 0.351 nan 8.190 nan 0.000 0.436 132 R N 0.165 120.690 120.500 0.042 0.000 2.596 132 R HA 0.799 5.139 4.340 -0.000 0.000 0.267 132 R C -0.535 175.789 176.300 0.041 0.000 1.026 132 R CA -0.359 55.762 56.100 0.035 0.000 1.087 132 R CB 1.570 31.887 30.300 0.029 0.000 1.132 132 R HN 0.738 nan 8.270 nan 0.000 0.531 133 T N 0.326 114.901 114.554 0.035 0.000 2.841 133 T HA 0.343 4.692 4.350 -0.000 0.000 0.285 133 T C -1.302 173.420 174.700 0.036 0.000 0.991 133 T CA -0.870 61.253 62.100 0.038 0.000 0.966 133 T CB 0.821 69.706 68.868 0.029 0.000 0.962 133 T HN 0.606 nan 8.240 nan 0.000 0.438 134 R N 3.386 123.913 120.500 0.045 0.000 2.451 134 R HA 0.571 4.911 4.340 -0.000 0.000 0.307 134 R C -1.131 175.203 176.300 0.056 0.000 0.965 134 R CA -0.430 55.695 56.100 0.042 0.000 0.865 134 R CB 1.337 31.659 30.300 0.037 0.000 1.174 134 R HN 0.572 nan 8.270 nan 0.000 0.455 135 S N 2.073 117.803 115.700 0.050 0.000 2.451 135 S HA 0.398 4.868 4.470 -0.000 0.000 0.301 135 S C -0.788 173.852 174.600 0.068 0.000 1.116 135 S CA -0.234 58.002 58.200 0.059 0.000 1.093 135 S CB 1.444 64.666 63.200 0.036 0.000 1.017 135 S HN 0.561 nan 8.310 nan 0.000 0.482 136 T N 5.845 120.462 114.554 0.106 0.000 2.842 136 T HA 0.415 4.765 4.350 -0.000 0.000 0.308 136 T C 0.015 174.785 174.700 0.117 0.000 1.041 136 T CA -0.333 61.836 62.100 0.116 0.000 0.964 136 T CB 0.080 69.040 68.868 0.154 0.000 0.972 136 T HN 0.556 nan 8.240 nan 0.000 0.460 137 I N 3.819 124.429 120.570 0.068 0.000 2.496 137 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 137 I C 0.462 176.608 176.117 0.048 0.000 1.080 137 I CA -0.450 60.873 61.300 0.037 0.000 1.404 137 I CB 0.746 38.757 38.000 0.018 0.000 1.403 137 I HN 0.456 nan 8.210 nan 0.000 0.539 138 I N 6.804 127.383 120.570 0.015 0.000 2.441 138 I HA 0.037 4.207 4.170 -0.000 0.000 0.287 138 I C 1.012 177.128 176.117 -0.002 0.000 1.049 138 I CA 0.035 61.347 61.300 0.020 0.000 1.381 138 I CB 1.027 39.003 38.000 -0.040 0.000 1.409 138 I HN 0.603 nan 8.210 nan 0.000 0.523 139 L N 4.795 126.024 121.223 0.010 0.000 2.253 139 L HA 0.188 4.528 4.340 -0.000 0.000 0.205 139 L C 0.431 177.260 176.870 -0.068 0.000 1.078 139 L CA 0.505 55.337 54.840 -0.013 0.000 0.805 139 L CB -0.101 41.967 42.059 0.015 0.000 0.963 139 L HN 0.644 nan 8.230 nan 0.000 0.459 140 N N -1.649 116.990 118.700 -0.102 0.000 2.367 140 N HA 0.207 4.947 4.740 -0.000 0.000 0.278 140 N C -1.271 174.071 175.510 -0.279 0.000 1.117 140 N CA -0.299 52.589 53.050 -0.270 0.000 0.867 140 N CB 1.925 40.099 38.487 -0.521 0.000 1.649 140 N HN -0.268 nan 8.380 nan 0.000 0.479 141 T N 3.509 117.896 114.554 -0.280 0.000 2.753 141 T HA 0.316 4.666 4.350 -0.000 0.000 0.297 141 T C 0.663 175.211 174.700 -0.253 0.000 0.981 141 T CA -0.167 61.830 62.100 -0.172 0.000 0.956 141 T CB 0.005 68.824 68.868 -0.082 0.000 0.936 141 T HN 0.400 nan 8.240 nan 0.000 0.463 142 F N 1.867 121.730 119.950 -0.144 0.000 2.187 142 F HA 0.170 4.697 4.527 -0.000 0.000 0.295 142 F C 0.545 176.354 175.800 0.014 0.000 1.091 142 F CA 0.318 58.247 58.000 -0.120 0.000 1.308 142 F CB 0.124 38.978 39.000 -0.244 0.000 1.030 142 F HN 0.629 nan 8.300 nan 0.000 0.487 143 Y N -2.769 117.650 120.300 0.198 0.000 2.604 143 Y HA 0.579 5.129 4.550 -0.000 0.000 0.331 143 Y C -0.622 175.337 175.900 0.099 0.000 1.158 143 Y CA -1.987 56.182 58.100 0.115 0.000 1.056 143 Y CB 0.702 39.223 38.460 0.101 0.000 1.330 143 Y HN -0.161 nan 8.280 nan 0.000 0.457 144 S N -0.808 115.040 115.700 0.248 0.000 2.643 144 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 144 S C -1.158 173.532 174.600 0.150 0.000 1.166 144 S CA -0.651 57.651 58.200 0.169 0.000 0.815 144 S CB 1.670 64.932 63.200 0.104 0.000 1.139 144 S HN 0.890 nan 8.310 nan 0.000 0.472 145 D N 0.539 121.014 120.400 0.125 0.000 2.702 145 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 145 D C -0.537 175.822 176.300 0.098 0.000 1.164 145 D CA 0.818 54.879 54.000 0.102 0.000 0.638 145 D CB -0.893 39.955 40.800 0.080 0.000 1.041 145 D HN 0.536 nan 8.370 nan 0.000 0.422 146 R N 1.038 121.607 120.500 0.115 0.000 2.608 146 R HA 0.169 4.509 4.340 -0.000 0.000 0.277 146 R C 0.490 176.844 176.300 0.089 0.000 1.341 146 R CA -0.161 55.993 56.100 0.090 0.000 1.199 146 R CB 0.458 30.806 30.300 0.080 0.000 1.156 146 R HN 0.209 nan 8.270 nan 0.000 0.558 147 Q N 2.025 121.875 119.800 0.083 0.000 2.286 147 Q HA 0.000 4.340 4.340 -0.000 0.000 0.267 147 Q C -0.367 175.713 176.000 0.134 0.000 1.028 147 Q CA 0.060 55.918 55.803 0.091 0.000 0.901 147 Q CB 0.644 29.418 28.738 0.059 0.000 1.183 147 Q HN 0.349 nan 8.270 nan 0.000 0.392 148 H N 4.073 123.154 119.070 0.018 0.000 2.652 148 H HA 0.211 4.767 4.556 -0.000 0.000 0.298 148 H C -0.952 174.381 175.328 0.009 0.000 1.076 148 H CA -0.865 55.190 56.048 0.011 0.000 1.360 148 H CB 0.345 30.114 29.762 0.011 0.000 1.421 148 H HN 0.454 nan 8.280 nan 0.000 0.464 149 I N 8.600 129.124 120.570 -0.076 0.000 2.371 149 I HA 0.235 4.405 4.170 -0.000 0.000 0.282 149 I C -1.875 174.070 176.117 -0.286 0.000 1.031 149 I CA -1.981 59.211 61.300 -0.180 0.000 1.180 149 I CB 0.420 38.392 38.000 -0.047 0.000 1.336 149 I HN 0.548 nan 8.210 nan 0.000 0.467 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 150 P CB 0.000 31.541 31.700 -0.265 0.000 0.726