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 3fpv_1_A DATA FIRST_RESID 16 DATA SEQUENCE VAARGGELTQ STHLTLEAAT KAARAAVEAA EKDGRHVSVA VVDRNGNTLV DATA SEQUENCE TLRGDGAGPQ SYESAERKAF TAVSWNAPTS ELAKRLAQAP TLKDIPGTLF DATA SEQUENCE LAGGTPVTAK GAPVAGIGVA GAPSGDLDEQ YARAGAAVLG H 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.094 176.094 0.001 0.000 1.182 16 V CA 0.000 62.300 62.300 0.001 0.000 1.235 16 V CB 0.000 31.823 31.823 0.001 0.000 1.184 17 A N 3.216 126.036 122.820 0.001 0.000 2.304 17 A HA 1.010 5.330 4.320 0.000 0.000 0.323 17 A C 0.346 177.931 177.584 0.001 0.000 1.195 17 A CA -0.003 52.035 52.037 0.001 0.000 0.826 17 A CB 1.513 20.514 19.000 0.001 0.000 1.184 17 A HN 2.175 nan 8.150 nan 0.000 0.496 18 A N 2.686 125.507 122.820 0.001 0.000 2.316 18 A HA 0.841 5.161 4.320 0.000 0.000 0.284 18 A C 0.443 178.029 177.584 0.002 0.000 1.115 18 A CA -0.394 51.644 52.037 0.002 0.000 0.812 18 A CB 0.445 19.446 19.000 0.002 0.000 1.064 18 A HN 1.187 nan 8.150 nan 0.000 0.489 19 R N -0.173 120.328 120.500 0.001 0.000 2.829 19 R HA 0.601 4.941 4.340 0.000 0.000 0.267 19 R C 0.730 177.031 176.300 0.001 0.000 1.051 19 R CA -0.369 55.732 56.100 0.001 0.000 0.927 19 R CB 0.437 30.738 30.300 0.001 0.000 1.292 19 R HN 0.581 nan 8.270 nan 0.000 0.445 20 G N -0.609 108.192 108.800 0.001 0.000 2.551 20 G HA2 0.003 3.963 3.960 0.000 0.000 0.216 20 G HA3 0.003 3.963 3.960 0.000 0.000 0.216 20 G C 1.039 175.940 174.900 0.000 0.000 1.137 20 G CA 0.358 45.458 45.100 0.001 0.000 0.798 20 G HN 0.632 nan 8.290 nan 0.000 0.536 21 G N 0.832 109.632 108.800 0.000 0.000 2.484 21 G HA2 -0.018 3.942 3.960 0.000 0.000 0.218 21 G HA3 -0.018 3.942 3.960 0.000 0.000 0.218 21 G C 1.378 176.277 174.900 -0.000 0.000 1.130 21 G CA 0.676 45.776 45.100 -0.000 0.000 0.784 21 G HN 0.566 nan 8.290 nan 0.000 0.543 22 E N -0.325 119.875 120.200 0.000 0.000 2.479 22 E HA 0.248 4.598 4.350 0.000 0.000 0.193 22 E C 0.284 176.885 176.600 0.001 0.000 1.049 22 E CA -0.310 56.090 56.400 0.001 0.000 0.870 22 E CB 0.369 30.069 29.700 0.001 0.000 0.944 22 E HN 0.309 nan 8.360 nan 0.000 0.492 23 L N 0.810 122.034 121.223 0.002 0.000 2.357 23 L HA 0.412 4.752 4.340 0.000 0.000 0.273 23 L C 0.259 177.130 176.870 0.002 0.000 1.080 23 L CA -0.433 54.409 54.840 0.003 0.000 0.803 23 L CB 1.593 43.654 42.059 0.003 0.000 1.174 23 L HN -0.087 nan 8.230 nan 0.000 0.443 24 T N 1.036 115.592 114.554 0.003 0.000 2.883 24 T HA 0.400 4.750 4.350 0.000 0.000 0.296 24 T C -1.080 173.623 174.700 0.005 0.000 1.117 24 T CA -0.570 61.531 62.100 0.001 0.000 1.006 24 T CB 1.945 70.811 68.868 -0.002 0.000 1.191 24 T HN 0.553 nan 8.240 nan 0.000 0.508 25 Q N 1.258 121.058 119.800 -0.000 0.000 2.348 25 Q HA 0.657 4.997 4.340 0.000 0.000 0.271 25 Q C -0.929 175.062 176.000 -0.014 0.000 1.067 25 Q CA -0.849 54.955 55.803 0.002 0.000 0.839 25 Q CB 2.259 30.995 28.738 -0.003 0.000 1.354 25 Q HN 0.853 nan 8.270 nan 0.000 0.447 26 S N -0.112 115.583 115.700 -0.010 0.000 2.599 26 S HA 0.708 5.178 4.470 0.000 0.000 0.287 26 S C -0.567 173.898 174.600 -0.225 0.000 1.105 26 S CA -0.662 57.471 58.200 -0.112 0.000 0.899 26 S CB 2.000 65.149 63.200 -0.084 0.000 1.100 26 S HN 0.404 nan 8.310 nan 0.000 0.482 27 T N 2.346 116.654 114.554 -0.410 0.000 2.855 27 T HA 0.644 4.994 4.350 0.000 0.000 0.281 27 T C -1.088 173.227 174.700 -0.642 0.000 1.007 27 T CA -0.509 61.379 62.100 -0.352 0.000 1.009 27 T CB 0.646 69.412 68.868 -0.171 0.000 0.983 27 T HN 0.690 nan 8.240 nan 0.000 0.455 28 H N 0.844 119.906 119.070 -0.013 0.000 2.961 28 H HA 0.349 4.905 4.556 0.000 0.000 0.371 28 H C -0.405 174.918 175.328 -0.008 0.000 1.190 28 H CA -0.851 55.190 56.048 -0.013 0.000 1.138 28 H CB 1.391 31.146 29.762 -0.012 0.000 1.816 28 H HN 0.377 nan 8.280 nan 0.000 0.551 29 L N 2.393 123.684 121.223 0.113 0.000 2.540 29 L HA -0.023 4.317 4.340 0.000 0.000 0.276 29 L C 1.200 178.113 176.870 0.071 0.000 1.212 29 L CA 0.129 55.011 54.840 0.070 0.000 0.893 29 L CB 0.073 42.162 42.059 0.049 0.000 1.138 29 L HN 0.727 nan 8.230 nan 0.000 0.491 30 T N 0.291 114.872 114.554 0.045 0.000 2.906 30 T HA -0.020 4.330 4.350 0.000 0.000 0.320 30 T C 1.095 175.806 174.700 0.019 0.000 1.088 30 T CA -0.650 61.466 62.100 0.028 0.000 1.120 30 T CB 0.899 69.778 68.868 0.018 0.000 1.000 30 T HN 0.521 nan 8.240 nan 0.000 0.550 31 L N 0.832 122.061 121.223 0.010 0.000 2.051 31 L HA -0.087 4.253 4.340 0.000 0.000 0.214 31 L C 2.578 179.453 176.870 0.009 0.000 1.076 31 L CA 2.145 56.989 54.840 0.007 0.000 0.758 31 L CB -1.180 40.880 42.059 0.002 0.000 0.890 31 L HN 0.913 nan 8.230 nan 0.000 0.433 32 E N -0.347 119.858 120.200 0.008 0.000 2.085 32 E HA -0.193 4.157 4.350 0.000 0.000 0.194 32 E C 2.113 178.717 176.600 0.008 0.000 0.994 32 E CA 1.632 58.036 56.400 0.006 0.000 0.801 32 E CB -0.418 29.284 29.700 0.003 0.000 0.743 32 E HN 0.624 nan 8.360 nan 0.000 0.453 33 A N 0.438 123.264 122.820 0.011 0.000 1.872 33 A HA 0.029 4.349 4.320 0.000 0.000 0.214 33 A C 2.410 180.004 177.584 0.017 0.000 1.187 33 A CA 1.847 53.892 52.037 0.013 0.000 0.614 33 A CB -0.954 18.056 19.000 0.017 0.000 0.826 33 A HN 0.343 nan 8.150 nan 0.000 0.442 34 A N -0.534 122.297 122.820 0.019 0.000 1.883 34 A HA -0.125 4.195 4.320 0.000 0.000 0.217 34 A C 2.317 179.911 177.584 0.017 0.000 1.186 34 A CA 2.469 54.518 52.037 0.019 0.000 0.624 34 A CB -1.408 17.603 19.000 0.018 0.000 0.822 34 A HN 0.460 nan 8.150 nan 0.000 0.444 35 T N -0.354 114.208 114.554 0.015 0.000 2.708 35 T HA -0.165 4.185 4.350 0.000 0.000 0.266 35 T C 1.961 176.670 174.700 0.015 0.000 1.037 35 T CA 1.693 63.802 62.100 0.015 0.000 1.146 35 T CB -0.209 68.667 68.868 0.012 0.000 0.865 35 T HN 0.596 nan 8.240 nan 0.000 0.435 36 K N 1.179 121.587 120.400 0.013 0.000 2.032 36 K HA -0.072 4.248 4.320 0.000 0.000 0.209 36 K C 2.526 179.139 176.600 0.020 0.000 1.048 36 K CA 1.333 57.628 56.287 0.013 0.000 0.927 36 K CB -0.391 32.114 32.500 0.008 0.000 0.712 36 K HN 0.294 nan 8.250 nan 0.000 0.441 37 A N 0.746 123.580 122.820 0.024 0.000 1.902 37 A HA -0.094 4.226 4.320 0.000 0.000 0.217 37 A C 2.305 179.907 177.584 0.029 0.000 1.181 37 A CA 1.875 53.931 52.037 0.031 0.000 0.623 37 A CB -0.839 18.179 19.000 0.031 0.000 0.818 37 A HN 0.484 nan 8.150 nan 0.000 0.443 38 A N -0.241 122.594 122.820 0.024 0.000 1.902 38 A HA -0.147 4.173 4.320 0.000 0.000 0.217 38 A C 2.244 179.841 177.584 0.022 0.000 1.181 38 A CA 1.482 53.533 52.037 0.023 0.000 0.623 38 A CB -0.453 18.558 19.000 0.019 0.000 0.818 38 A HN 0.531 nan 8.150 nan 0.000 0.443 39 R N -0.614 119.897 120.500 0.019 0.000 2.115 39 R HA -0.025 4.315 4.340 0.000 0.000 0.230 39 R C 2.368 178.675 176.300 0.011 0.000 1.111 39 R CA 0.993 57.102 56.100 0.014 0.000 0.976 39 R CB -0.371 29.937 30.300 0.013 0.000 0.870 39 R HN 0.521 nan 8.270 nan 0.000 0.445 40 A N 1.108 123.940 122.820 0.019 0.000 1.930 40 A HA -0.047 4.273 4.320 0.000 0.000 0.217 40 A C 2.316 179.915 177.584 0.024 0.000 1.175 40 A CA 1.477 53.528 52.037 0.023 0.000 0.627 40 A CB -0.407 18.615 19.000 0.037 0.000 0.815 40 A HN 0.368 nan 8.150 nan 0.000 0.443 41 A N -0.446 122.394 122.820 0.032 0.000 1.898 41 A HA 0.028 4.348 4.320 0.000 0.000 0.216 41 A C 2.205 179.784 177.584 -0.008 0.000 1.181 41 A CA 1.648 53.714 52.037 0.048 0.000 0.620 41 A CB -0.954 18.084 19.000 0.064 0.000 0.819 41 A HN 0.353 nan 8.150 nan 0.000 0.442 42 V N 0.548 120.451 119.914 -0.017 0.000 2.282 42 V HA -0.329 3.791 4.120 0.000 0.000 0.249 42 V C 2.625 178.662 176.094 -0.094 0.000 1.057 42 V CA 2.510 64.779 62.300 -0.051 0.000 1.032 42 V CB -0.789 31.025 31.823 -0.014 0.000 0.645 42 V HN 0.852 nan 8.190 nan 0.000 0.447 43 E N 0.436 120.601 120.200 -0.057 0.000 2.110 43 E HA -0.211 4.139 4.350 0.000 0.000 0.193 43 E C 2.141 178.686 176.600 -0.091 0.000 0.988 43 E CA 1.387 57.752 56.400 -0.057 0.000 0.804 43 E CB -0.233 29.454 29.700 -0.022 0.000 0.745 43 E HN 0.555 nan 8.360 nan 0.000 0.458 44 A N 1.143 123.910 122.820 -0.088 0.000 1.969 44 A HA 0.021 4.341 4.320 0.000 0.000 0.218 44 A C 2.366 179.735 177.584 -0.358 0.000 1.169 44 A CA 1.529 53.513 52.037 -0.089 0.000 0.635 44 A CB -0.574 18.465 19.000 0.065 0.000 0.810 44 A HN 0.431 nan 8.150 nan 0.000 0.445 45 A N -0.360 122.070 122.820 -0.651 0.000 1.872 45 A HA -0.082 4.238 4.320 0.000 0.000 0.214 45 A C 1.868 179.148 177.584 -0.507 0.000 1.187 45 A CA 1.510 52.916 52.037 -1.051 0.000 0.614 45 A CB -0.442 18.049 19.000 -0.850 0.000 0.826 45 A HN 0.379 nan 8.150 nan 0.000 0.442 46 E N 0.234 120.252 120.200 -0.303 0.000 2.147 46 E HA -0.237 4.113 4.350 0.000 0.000 0.199 46 E C 1.820 178.322 176.600 -0.163 0.000 1.005 46 E CA 1.530 57.814 56.400 -0.194 0.000 0.810 46 E CB -0.315 29.322 29.700 -0.105 0.000 0.736 46 E HN 0.664 nan 8.360 nan 0.000 0.460 47 K N 0.214 120.525 120.400 -0.149 0.000 2.211 47 K HA -0.093 4.227 4.320 0.000 0.000 0.203 47 K C 0.629 177.189 176.600 -0.068 0.000 1.050 47 K CA 0.894 57.132 56.287 -0.082 0.000 0.945 47 K CB 0.241 32.712 32.500 -0.048 0.000 0.732 47 K HN -0.011 nan 8.250 nan 0.000 0.451 48 D N -0.550 119.790 120.400 -0.100 0.000 2.388 48 D HA 0.093 4.733 4.640 0.000 0.000 0.221 48 D C 0.393 176.642 176.300 -0.086 0.000 1.133 48 D CA 0.304 54.278 54.000 -0.043 0.000 0.831 48 D CB 0.801 41.636 40.800 0.058 0.000 0.962 48 D HN 0.322 nan 8.370 nan 0.000 0.502 49 G N 1.655 110.367 108.800 -0.146 0.000 2.221 49 G HA2 -0.340 3.620 3.960 0.000 0.000 0.265 49 G HA3 -0.340 3.620 3.960 0.000 0.000 0.265 49 G C 0.350 175.034 174.900 -0.361 0.000 1.041 49 G CA 0.017 44.999 45.100 -0.197 0.000 0.807 49 G HN 0.204 nan 8.290 nan 0.000 0.502 50 R N -0.046 120.213 120.500 -0.401 0.000 2.598 50 R HA 0.689 5.029 4.340 0.000 0.000 0.279 50 R C -0.138 175.825 176.300 -0.562 0.000 0.984 50 R CA -0.584 55.279 56.100 -0.395 0.000 0.999 50 R CB 0.765 30.936 30.300 -0.215 0.000 1.114 50 R HN 0.401 nan 8.270 nan 0.000 0.493 51 H N 2.014 121.071 119.070 -0.023 0.000 2.708 51 H HA 0.365 4.921 4.556 0.000 0.000 0.320 51 H C -0.618 174.715 175.328 0.009 0.000 0.991 51 H CA -0.671 55.368 56.048 -0.015 0.000 1.243 51 H CB 0.917 30.679 29.762 -0.000 0.000 1.446 51 H HN 0.364 nan 8.280 nan 0.000 0.502 52 V N 0.463 120.431 119.914 0.089 0.000 3.074 52 V HA 0.713 4.833 4.120 0.000 0.000 0.314 52 V C 0.149 176.296 176.094 0.088 0.000 1.117 52 V CA -0.838 61.512 62.300 0.083 0.000 1.014 52 V CB 2.217 34.078 31.823 0.062 0.000 1.057 52 V HN 0.556 nan 8.190 nan 0.000 0.438 53 S N 0.919 116.675 115.700 0.093 0.000 2.608 53 S HA 0.845 5.315 4.470 0.000 0.000 0.291 53 S C -0.548 174.080 174.600 0.047 0.000 1.146 53 S CA -0.548 57.707 58.200 0.091 0.000 1.043 53 S CB 1.635 64.913 63.200 0.130 0.000 1.037 53 S HN 0.836 nan 8.310 nan 0.000 0.520 54 V N 1.509 121.438 119.914 0.025 0.000 2.638 54 V HA 0.825 4.945 4.120 0.000 0.000 0.306 54 V C -0.319 175.751 176.094 -0.040 0.000 1.052 54 V CA -0.684 61.619 62.300 0.006 0.000 0.885 54 V CB 1.556 33.393 31.823 0.024 0.000 0.999 54 V HN 0.990 nan 8.190 nan 0.000 0.424 55 A N 3.966 126.755 122.820 -0.051 0.000 2.386 55 A HA 0.906 5.226 4.320 0.000 0.000 0.311 55 A C -1.062 176.508 177.584 -0.023 0.000 1.068 55 A CA -0.606 51.390 52.037 -0.069 0.000 0.743 55 A CB 1.920 20.847 19.000 -0.121 0.000 1.258 55 A HN 0.691 nan 8.150 nan 0.000 0.429 56 V N 2.610 122.516 119.914 -0.014 0.000 2.384 56 V HA 0.446 4.566 4.120 0.000 0.000 0.287 56 V C -0.411 175.689 176.094 0.009 0.000 1.020 56 V CA -0.477 61.825 62.300 0.003 0.000 0.850 56 V CB 1.298 33.127 31.823 0.010 0.000 0.987 56 V HN 0.628 nan 8.190 nan 0.000 0.436 57 V N 4.171 124.096 119.914 0.020 0.000 2.384 57 V HA 0.322 4.442 4.120 0.000 0.000 0.287 57 V C 0.304 176.414 176.094 0.026 0.000 1.020 57 V CA -0.618 61.705 62.300 0.038 0.000 0.850 57 V CB 1.655 33.530 31.823 0.087 0.000 0.987 57 V HN 0.906 nan 8.190 nan 0.000 0.436 58 D N 2.758 123.178 120.400 0.034 0.000 2.390 58 D HA -0.035 4.605 4.640 0.000 0.000 0.236 58 D C 1.210 177.519 176.300 0.015 0.000 1.189 58 D CA -0.240 53.789 54.000 0.048 0.000 0.887 58 D CB 0.936 41.765 40.800 0.049 0.000 1.198 58 D HN 0.561 nan 8.370 nan 0.000 0.444 59 R N 1.745 122.260 120.500 0.024 0.000 2.293 59 R HA -0.158 4.182 4.340 0.000 0.000 0.219 59 R C 1.030 177.298 176.300 -0.052 0.000 1.091 59 R CA 1.397 57.465 56.100 -0.053 0.000 1.004 59 R CB -0.351 29.915 30.300 -0.058 0.000 0.865 59 R HN 0.402 nan 8.270 nan 0.000 0.469 60 N N -0.798 117.917 118.700 0.025 0.000 2.313 60 N HA 0.072 4.812 4.740 0.000 0.000 0.207 60 N C 0.073 175.604 175.510 0.034 0.000 1.141 60 N CA 0.361 53.427 53.050 0.026 0.000 0.830 60 N CB 0.005 38.526 38.487 0.056 0.000 1.008 60 N HN 0.186 nan 8.380 nan 0.000 0.481 61 G N 0.805 109.630 108.800 0.043 0.000 2.716 61 G HA2 0.013 3.973 3.960 0.000 0.000 0.296 61 G HA3 0.013 3.973 3.960 0.000 0.000 0.296 61 G C -0.174 174.820 174.900 0.157 0.000 0.811 61 G CA -0.643 44.511 45.100 0.089 0.000 1.758 61 G HN 0.239 nan 8.290 nan 0.000 0.512 62 N N 1.500 120.246 118.700 0.076 0.000 2.356 62 N HA -0.028 4.712 4.740 0.000 0.000 0.252 62 N C 0.730 176.269 175.510 0.048 0.000 1.241 62 N CA 0.553 53.631 53.050 0.047 0.000 0.861 62 N CB 0.490 38.982 38.487 0.007 0.000 1.075 62 N HN 0.277 nan 8.380 nan 0.000 0.461 63 T N 2.471 117.048 114.554 0.037 0.000 2.902 63 T HA 0.088 4.438 4.350 0.000 0.000 0.301 63 T C 1.742 176.447 174.700 0.008 0.000 1.012 63 T CA -0.070 62.041 62.100 0.018 0.000 1.151 63 T CB 0.522 69.389 68.868 -0.003 0.000 0.946 63 T HN 0.318 nan 8.240 nan 0.000 0.542 64 L N 2.752 123.979 121.223 0.006 0.000 2.362 64 L HA 0.287 4.627 4.340 0.000 0.000 0.204 64 L C 0.185 177.059 176.870 0.006 0.000 1.060 64 L CA 0.224 55.065 54.840 0.002 0.000 0.827 64 L CB 0.332 42.394 42.059 0.004 0.000 1.027 64 L HN 0.366 nan 8.230 nan 0.000 0.474 65 V N -0.137 119.779 119.914 0.004 0.000 2.686 65 V HA 0.387 4.507 4.120 0.000 0.000 0.306 65 V C -0.485 175.605 176.094 -0.007 0.000 1.065 65 V CA -0.614 61.691 62.300 0.008 0.000 0.894 65 V CB 1.943 33.772 31.823 0.011 0.000 1.004 65 V HN 0.294 nan 8.190 nan 0.000 0.424 66 T N 2.837 117.398 114.554 0.011 0.000 2.863 66 T HA 0.878 5.228 4.350 0.000 0.000 0.285 66 T C -1.003 173.744 174.700 0.079 0.000 1.009 66 T CA -0.714 61.385 62.100 -0.002 0.000 0.989 66 T CB 1.644 70.480 68.868 -0.053 0.000 1.004 66 T HN 0.403 nan 8.240 nan 0.000 0.455 67 L N 2.170 123.440 121.223 0.079 0.000 2.406 67 L HA 0.565 4.905 4.340 0.000 0.000 0.272 67 L C 0.113 177.077 176.870 0.157 0.000 0.980 67 L CA -1.022 53.886 54.840 0.112 0.000 0.831 67 L CB 2.172 44.269 42.059 0.063 0.000 1.253 67 L HN 0.655 nan 8.230 nan 0.000 0.406 68 R N 2.168 122.790 120.500 0.203 0.000 2.196 68 R HA 0.474 4.814 4.340 0.000 0.000 0.340 68 R C 0.224 176.583 176.300 0.099 0.000 1.043 68 R CA -0.310 55.904 56.100 0.190 0.000 0.883 68 R CB 1.081 31.472 30.300 0.151 0.000 1.078 68 R HN 0.822 nan 8.270 nan 0.000 0.462 69 G N 2.796 111.652 108.800 0.094 0.000 2.594 69 G HA2 -0.009 3.951 3.960 0.000 0.000 0.243 69 G HA3 -0.009 3.951 3.960 0.000 0.000 0.243 69 G C -0.563 174.372 174.900 0.058 0.000 1.229 69 G CA -0.589 44.558 45.100 0.078 0.000 0.843 69 G HN 0.671 nan 8.290 nan 0.000 0.578 70 D N 0.211 120.641 120.400 0.051 0.000 2.401 70 D HA 0.336 4.976 4.640 0.000 0.000 0.254 70 D C 1.366 177.588 176.300 -0.131 0.000 1.192 70 D CA 1.336 55.327 54.000 -0.015 0.000 0.885 70 D CB 0.916 41.712 40.800 -0.007 0.000 1.147 70 D HN 0.846 nan 8.370 nan 0.000 0.478 71 G N 1.667 110.366 108.800 -0.168 0.000 2.153 71 G HA2 -0.201 3.759 3.960 0.000 0.000 0.252 71 G HA3 -0.201 3.759 3.960 0.000 0.000 0.252 71 G C 0.528 175.351 174.900 -0.129 0.000 0.994 71 G CA 0.179 45.117 45.100 -0.271 0.000 0.698 71 G HN 0.845 nan 8.290 nan 0.000 0.521 72 A N 0.196 123.016 122.820 0.000 0.000 2.462 72 A HA 0.674 4.994 4.320 0.000 0.000 0.243 72 A C 1.327 178.939 177.584 0.046 0.000 1.076 72 A CA 0.801 52.883 52.037 0.074 0.000 0.773 72 A CB 0.370 19.428 19.000 0.097 0.000 1.010 72 A HN 1.849 nan 8.150 nan 0.000 0.493 73 G N 1.779 110.616 108.800 0.062 0.000 2.484 73 G HA2 0.374 4.334 3.960 0.000 0.000 0.235 73 G HA3 0.374 4.334 3.960 0.000 0.000 0.235 73 G C -1.076 173.856 174.900 0.054 0.000 1.282 73 G CA -0.489 44.641 45.100 0.049 0.000 0.857 73 G HN 0.565 nan 8.290 nan 0.000 0.571 74 P HA -0.122 nan 4.420 nan 0.000 0.226 74 P C 1.419 178.757 177.300 0.063 0.000 1.153 74 P CA 0.882 64.003 63.100 0.034 0.000 0.777 74 P CB 0.321 32.029 31.700 0.013 0.000 0.794 75 Q N 1.012 120.850 119.800 0.064 0.000 2.389 75 Q HA -0.022 4.318 4.340 0.000 0.000 0.204 75 Q C 1.672 177.727 176.000 0.091 0.000 0.944 75 Q CA 1.556 57.401 55.803 0.070 0.000 0.908 75 Q CB -0.929 27.840 28.738 0.053 0.000 1.002 75 Q HN 0.303 nan 8.270 nan 0.000 0.493 76 S N -0.903 114.859 115.700 0.104 0.000 2.461 76 S HA -0.088 4.382 4.470 0.000 0.000 0.228 76 S C 1.828 176.499 174.600 0.119 0.000 1.005 76 S CA 0.227 58.487 58.200 0.101 0.000 0.942 76 S CB -0.752 62.508 63.200 0.100 0.000 0.776 76 S HN 0.448 nan 8.310 nan 0.000 0.514 77 Y N 2.210 122.525 120.300 0.025 0.000 2.049 77 Y HA -0.150 4.400 4.550 0.000 0.000 0.277 77 Y C 2.633 178.544 175.900 0.019 0.000 1.143 77 Y CA 2.239 60.352 58.100 0.021 0.000 1.115 77 Y CB -0.339 38.129 38.460 0.014 0.000 0.975 77 Y HN 0.273 nan 8.280 nan 0.000 0.487 78 E N -0.977 119.299 120.200 0.128 0.000 2.150 78 E HA -0.206 4.144 4.350 0.000 0.000 0.193 78 E C 2.367 178.960 176.600 -0.012 0.000 0.985 78 E CA 0.997 57.413 56.400 0.027 0.000 0.814 78 E CB -0.180 29.570 29.700 0.082 0.000 0.752 78 E HN 0.383 nan 8.360 nan 0.000 0.466 79 S N 0.163 115.875 115.700 0.019 0.000 2.368 79 S HA -0.145 4.325 4.470 0.000 0.000 0.224 79 S C 2.070 176.671 174.600 0.001 0.000 1.029 79 S CA 1.138 59.349 58.200 0.020 0.000 0.988 79 S CB -0.088 63.135 63.200 0.040 0.000 0.838 79 S HN 0.333 nan 8.310 nan 0.000 0.462 80 A N 1.181 123.988 122.820 -0.021 0.000 1.902 80 A HA -0.098 4.222 4.320 0.000 0.000 0.217 80 A C 2.023 179.573 177.584 -0.055 0.000 1.181 80 A CA 1.659 53.675 52.037 -0.035 0.000 0.623 80 A CB -0.804 18.164 19.000 -0.053 0.000 0.818 80 A HN 0.709 nan 8.150 nan 0.000 0.443 81 E N -0.511 119.623 120.200 -0.111 0.000 2.038 81 E HA -0.223 4.127 4.350 0.000 0.000 0.195 81 E C 2.352 178.951 176.600 -0.001 0.000 1.000 81 E CA 1.412 57.759 56.400 -0.090 0.000 0.803 81 E CB -0.201 29.411 29.700 -0.146 0.000 0.750 81 E HN 0.544 nan 8.360 nan 0.000 0.448 82 R N 0.678 121.176 120.500 -0.004 0.000 2.115 82 R HA -0.051 4.289 4.340 0.000 0.000 0.226 82 R C 2.298 178.653 176.300 0.091 0.000 1.100 82 R CA 0.790 56.913 56.100 0.039 0.000 0.980 82 R CB -0.069 30.235 30.300 0.008 0.000 0.875 82 R HN 0.060 nan 8.270 nan 0.000 0.445 83 K N 0.542 120.968 120.400 0.044 0.000 2.057 83 K HA -0.083 4.237 4.320 0.000 0.000 0.207 83 K C 2.157 178.778 176.600 0.035 0.000 1.049 83 K CA 1.421 57.723 56.287 0.025 0.000 0.931 83 K CB -0.111 32.397 32.500 0.013 0.000 0.714 83 K HN 0.122 nan 8.250 nan 0.000 0.440 84 A N 0.899 123.747 122.820 0.046 0.000 1.898 84 A HA -0.158 4.162 4.320 0.000 0.000 0.216 84 A C 1.974 179.595 177.584 0.062 0.000 1.181 84 A CA 1.012 53.072 52.037 0.040 0.000 0.620 84 A CB -0.682 18.336 19.000 0.029 0.000 0.819 84 A HN 0.338 nan 8.150 nan 0.000 0.442 85 F N 1.401 121.326 119.950 -0.042 0.000 2.095 85 F HA -0.209 4.318 4.527 0.000 0.000 0.298 85 F C 2.510 178.284 175.800 -0.044 0.000 1.104 85 F CA 2.421 60.394 58.000 -0.045 0.000 1.232 85 F CB -0.395 38.583 39.000 -0.038 0.000 0.987 85 F HN 0.223 nan 8.300 nan 0.000 0.475 86 T N 0.298 114.927 114.554 0.124 0.000 2.821 86 T HA -0.097 4.253 4.350 0.000 0.000 0.267 86 T C 2.175 176.895 174.700 0.032 0.000 1.046 86 T CA 1.114 63.254 62.100 0.067 0.000 1.139 86 T CB -0.733 68.083 68.868 -0.086 0.000 0.871 86 T HN 0.370 nan 8.240 nan 0.000 0.454 87 A N 0.791 123.602 122.820 -0.014 0.000 1.877 87 A HA -0.030 4.290 4.320 0.000 0.000 0.216 87 A C 2.539 180.107 177.584 -0.027 0.000 1.186 87 A CA 1.352 53.386 52.037 -0.005 0.000 0.620 87 A CB -1.080 17.913 19.000 -0.012 0.000 0.822 87 A HN 0.343 nan 8.150 nan 0.000 0.443 88 V N -0.486 119.367 119.914 -0.103 0.000 2.667 88 V HA -0.112 4.008 4.120 0.000 0.000 0.252 88 V C 2.512 178.459 176.094 -0.245 0.000 1.065 88 V CA 2.284 64.495 62.300 -0.148 0.000 1.083 88 V CB -0.264 31.463 31.823 -0.159 0.000 0.692 88 V HN 0.536 nan 8.190 nan 0.000 0.468 89 S N -1.127 114.344 115.700 -0.382 0.000 2.402 89 S HA -0.112 4.358 4.470 0.000 0.000 0.229 89 S C 1.231 175.472 174.600 -0.599 0.000 1.021 89 S CA 1.360 59.164 58.200 -0.660 0.000 0.974 89 S CB -0.208 62.372 63.200 -1.034 0.000 0.800 89 S HN 0.827 nan 8.310 nan 0.000 0.484 90 W N 0.694 121.918 121.300 -0.126 0.000 2.714 90 W HA 0.382 5.042 4.660 -0.000 0.000 0.353 90 W C 0.446 176.932 176.519 -0.056 0.000 0.999 90 W CA -0.484 56.822 57.345 -0.066 0.000 1.629 90 W CB -0.507 28.934 29.460 -0.031 0.000 1.106 90 W HN 0.242 nan 8.180 nan 0.000 0.545 91 N N 1.593 120.342 118.700 0.083 0.000 2.725 91 N HA -0.183 4.557 4.740 0.000 0.000 0.251 91 N C -0.906 174.641 175.510 0.061 0.000 1.031 91 N CA 1.278 54.352 53.050 0.041 0.000 0.720 91 N CB -1.045 37.453 38.487 0.018 0.000 0.930 91 N HN 0.115 nan 8.380 nan 0.000 0.543 92 A N -0.523 122.341 122.820 0.072 0.000 2.594 92 A HA 0.726 5.046 4.320 0.000 0.000 0.295 92 A C -2.883 174.717 177.584 0.027 0.000 1.071 92 A CA -1.204 50.863 52.037 0.049 0.000 0.685 92 A CB 1.408 20.445 19.000 0.060 0.000 1.285 92 A HN 0.076 nan 8.150 nan 0.000 0.405 93 P HA 0.076 nan 4.420 nan 0.000 0.265 93 P C 1.220 178.514 177.300 -0.010 0.000 1.187 93 P CA 0.758 63.857 63.100 -0.002 0.000 0.766 93 P CB 0.558 32.255 31.700 -0.005 0.000 0.820 94 T N -1.215 113.324 114.554 -0.024 0.000 2.915 94 T HA -0.164 4.186 4.350 0.000 0.000 0.269 94 T C 1.784 176.483 174.700 -0.001 0.000 1.071 94 T CA 1.461 63.534 62.100 -0.046 0.000 1.132 94 T CB -1.001 67.830 68.868 -0.061 0.000 0.878 94 T HN 0.440 nan 8.240 nan 0.000 0.479 95 S N 1.731 117.431 115.700 0.000 0.000 2.368 95 S HA -0.202 4.268 4.470 0.000 0.000 0.225 95 S C 2.102 176.709 174.600 0.012 0.000 1.030 95 S CA 1.331 59.535 58.200 0.007 0.000 0.999 95 S CB -0.694 62.502 63.200 -0.008 0.000 0.844 95 S HN 0.688 nan 8.310 nan 0.000 0.459 96 E N 0.876 121.080 120.200 0.007 0.000 2.077 96 E HA -0.076 4.274 4.350 0.000 0.000 0.193 96 E C 2.057 178.669 176.600 0.020 0.000 0.989 96 E CA 1.211 57.616 56.400 0.008 0.000 0.800 96 E CB -0.211 29.492 29.700 0.005 0.000 0.746 96 E HN 0.616 nan 8.360 nan 0.000 0.452 97 L N 0.062 121.307 121.223 0.037 0.000 2.156 97 L HA -0.048 4.292 4.340 0.000 0.000 0.208 97 L C 2.504 179.513 176.870 0.231 0.000 1.095 97 L CA 0.717 55.612 54.840 0.093 0.000 0.770 97 L CB -0.241 41.820 42.059 0.003 0.000 0.914 97 L HN 0.175 nan 8.230 nan 0.000 0.439 98 A N 0.104 123.039 122.820 0.191 0.000 2.015 98 A HA -0.178 4.142 4.320 0.000 0.000 0.219 98 A C 2.208 179.809 177.584 0.027 0.000 1.163 98 A CA 1.244 53.372 52.037 0.152 0.000 0.646 98 A CB -0.275 18.792 19.000 0.111 0.000 0.806 98 A HN 0.327 nan 8.150 nan 0.000 0.448 99 K N -0.393 120.015 120.400 0.013 0.000 2.283 99 K HA -0.068 4.252 4.320 0.000 0.000 0.202 99 K C 1.832 178.401 176.600 -0.051 0.000 1.048 99 K CA 0.918 57.193 56.287 -0.019 0.000 0.948 99 K CB -0.116 32.376 32.500 -0.014 0.000 0.742 99 K HN 0.426 nan 8.250 nan 0.000 0.458 100 R N 0.636 121.094 120.500 -0.070 0.000 2.235 100 R HA 0.033 4.373 4.340 0.000 0.000 0.213 100 R C 1.848 178.043 176.300 -0.175 0.000 1.059 100 R CA 0.526 56.553 56.100 -0.122 0.000 0.997 100 R CB -0.125 30.083 30.300 -0.154 0.000 0.884 100 R HN 0.179 nan 8.270 nan 0.000 0.462 101 L N -0.086 121.022 121.223 -0.192 0.000 2.478 101 L HA 0.034 4.374 4.340 0.000 0.000 0.223 101 L C 2.470 179.259 176.870 -0.136 0.000 1.140 101 L CA 0.291 54.999 54.840 -0.220 0.000 0.842 101 L CB -0.465 41.454 42.059 -0.233 0.000 0.953 101 L HN 0.160 nan 8.230 nan 0.000 0.452 102 A N 1.082 123.843 122.820 -0.098 0.000 1.865 102 A HA -0.229 4.091 4.320 0.000 0.000 0.217 102 A C 2.350 179.893 177.584 -0.069 0.000 1.191 102 A CA 1.884 53.879 52.037 -0.070 0.000 0.623 102 A CB -0.385 18.584 19.000 -0.053 0.000 0.826 102 A HN 0.576 nan 8.150 nan 0.000 0.444 103 Q N -1.369 118.387 119.800 -0.075 0.000 2.250 103 Q HA 0.311 4.651 4.340 0.000 0.000 0.200 103 Q C 0.661 176.614 176.000 -0.077 0.000 0.941 103 Q CA 1.070 56.834 55.803 -0.065 0.000 0.872 103 Q CB 0.006 28.710 28.738 -0.056 0.000 0.965 103 Q HN 0.587 nan 8.270 nan 0.000 0.480 104 A N 2.087 124.841 122.820 -0.111 0.000 3.030 104 A HA 0.463 4.783 4.320 0.000 0.000 0.335 104 A C -2.314 175.164 177.584 -0.177 0.000 1.089 104 A CA -1.207 50.754 52.037 -0.126 0.000 0.807 104 A CB 1.019 19.940 19.000 -0.132 0.000 1.099 104 A HN 0.009 nan 8.150 nan 0.000 0.474 105 P HA -0.020 nan 4.420 nan 0.000 0.236 105 P C 1.264 178.466 177.300 -0.164 0.000 1.177 105 P CA 1.369 64.376 63.100 -0.155 0.000 0.773 105 P CB 0.151 31.792 31.700 -0.098 0.000 0.878 106 T N -4.272 110.202 114.554 -0.135 0.000 3.122 106 T HA 0.199 4.549 4.350 0.000 0.000 0.250 106 T C 1.526 176.159 174.700 -0.113 0.000 1.067 106 T CA -0.106 61.936 62.100 -0.097 0.000 0.966 106 T CB -0.979 67.861 68.868 -0.047 0.000 1.002 106 T HN -0.020 nan 8.240 nan 0.000 0.542 107 L N 1.061 122.143 121.223 -0.235 0.000 2.191 107 L HA -0.072 4.268 4.340 0.000 0.000 0.212 107 L C 2.588 179.289 176.870 -0.283 0.000 1.103 107 L CA 1.530 56.183 54.840 -0.313 0.000 0.769 107 L CB -0.334 41.332 42.059 -0.654 0.000 0.908 107 L HN 0.466 nan 8.230 nan 0.000 0.438 108 K N -1.727 118.465 120.400 -0.347 0.000 2.487 108 K HA -0.038 4.282 4.320 0.000 0.000 0.192 108 K C 0.791 177.438 176.600 0.079 0.000 1.027 108 K CA 0.728 56.970 56.287 -0.076 0.000 1.054 108 K CB 0.033 32.468 32.500 -0.109 0.000 0.824 108 K HN 0.132 nan 8.250 nan 0.000 0.510 109 D N 1.026 121.453 120.400 0.045 0.000 2.350 109 D HA 0.096 4.736 4.640 0.000 0.000 0.213 109 D C 0.211 176.581 176.300 0.116 0.000 1.031 109 D CA 0.093 54.134 54.000 0.068 0.000 0.861 109 D CB 0.169 40.989 40.800 0.033 0.000 0.926 109 D HN 0.260 nan 8.370 nan 0.000 0.520 110 I N 2.960 123.642 120.570 0.187 0.000 2.587 110 I HA 0.013 4.183 4.170 0.000 0.000 0.284 110 I C -2.031 174.224 176.117 0.229 0.000 1.134 110 I CA -1.419 60.028 61.300 0.246 0.000 1.410 110 I CB 0.303 38.549 38.000 0.409 0.000 1.392 110 I HN -0.343 nan 8.210 nan 0.000 0.545 111 P HA 0.016 nan 4.420 nan 0.000 0.264 111 P C 0.790 178.122 177.300 0.054 0.000 1.183 111 P CA 0.621 63.770 63.100 0.082 0.000 0.763 111 P CB 0.582 32.310 31.700 0.046 0.000 0.807 112 G N 1.326 110.105 108.800 -0.035 0.000 2.175 112 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 112 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 112 G C 0.286 175.127 174.900 -0.098 0.000 0.982 112 G CA 0.267 45.216 45.100 -0.252 0.000 0.641 112 G HN 0.823 nan 8.290 nan 0.000 0.527 113 T N -1.538 113.111 114.554 0.158 0.000 2.928 113 T HA 0.735 5.085 4.350 0.000 0.000 0.284 113 T C -0.455 174.351 174.700 0.178 0.000 1.008 113 T CA -0.521 61.741 62.100 0.270 0.000 1.057 113 T CB 2.558 71.700 68.868 0.457 0.000 1.018 113 T HN 1.197 nan 8.240 nan 0.000 0.493 114 L N 2.180 123.464 121.223 0.100 0.000 2.457 114 L HA 0.520 4.860 4.340 0.000 0.000 0.266 114 L C -1.498 175.386 176.870 0.024 0.000 0.979 114 L CA -0.877 54.024 54.840 0.102 0.000 0.857 114 L CB 0.976 43.074 42.059 0.066 0.000 1.213 114 L HN 0.745 nan 8.230 nan 0.000 0.418 115 F N 6.631 126.608 119.950 0.044 0.000 2.626 115 F HA 0.523 5.050 4.527 -0.000 0.000 0.353 115 F C -0.262 175.540 175.800 0.003 0.000 1.230 115 F CA -0.115 57.890 58.000 0.008 0.000 1.298 115 F CB 0.423 39.400 39.000 -0.037 0.000 1.670 115 F HN 0.381 nan 8.300 nan 0.000 0.633 116 L N 1.489 122.764 121.223 0.086 0.000 2.526 116 L HA 0.761 5.101 4.340 0.000 0.000 0.263 116 L C -0.529 176.357 176.870 0.027 0.000 0.943 116 L CA -0.847 54.031 54.840 0.063 0.000 0.859 116 L CB 1.432 43.528 42.059 0.062 0.000 1.313 116 L HN 0.206 nan 8.230 nan 0.000 0.406 117 A N 2.821 125.653 122.820 0.020 0.000 2.565 117 A HA 0.505 4.825 4.320 0.000 0.000 0.237 117 A C 1.167 178.750 177.584 -0.001 0.000 1.053 117 A CA 0.965 53.003 52.037 0.002 0.000 0.755 117 A CB -0.409 18.587 19.000 -0.007 0.000 0.980 117 A HN 2.054 nan 8.150 nan 0.000 0.506 118 G N 0.971 109.767 108.800 -0.008 0.000 2.870 118 G HA2 0.308 4.268 3.960 0.000 0.000 0.216 118 G HA3 0.308 4.268 3.960 0.000 0.000 0.216 118 G C 0.352 175.256 174.900 0.006 0.000 0.973 118 G CA 0.168 45.268 45.100 -0.000 0.000 0.807 118 G HN 1.791 nan 8.290 nan 0.000 0.573 119 G N -0.420 108.378 108.800 -0.003 0.000 2.513 119 G HA2 0.666 4.626 3.960 0.000 0.000 0.317 119 G HA3 0.666 4.626 3.960 0.000 0.000 0.317 119 G C -0.938 173.959 174.900 -0.005 0.000 1.277 119 G CA 0.249 45.348 45.100 -0.001 0.000 0.955 119 G HN 0.645 nan 8.290 nan 0.000 0.484 120 T N 2.825 117.379 114.554 -0.001 0.000 2.916 120 T HA 0.695 5.045 4.350 0.000 0.000 0.298 120 T C -2.769 171.930 174.700 -0.001 0.000 1.031 120 T CA -1.549 60.551 62.100 -0.001 0.000 0.993 120 T CB 2.373 71.241 68.868 -0.001 0.000 1.045 120 T HN 0.349 nan 8.240 nan 0.000 0.454 121 P HA 0.365 nan 4.420 nan 0.000 0.275 121 P C -0.982 176.315 177.300 -0.005 0.000 1.228 121 P CA -0.346 62.749 63.100 -0.008 0.000 0.786 121 P CB 0.882 32.579 31.700 -0.005 0.000 0.927 122 V N 2.826 122.735 119.914 -0.008 0.000 2.459 122 V HA 0.433 4.553 4.120 0.000 0.000 0.295 122 V C 0.764 176.850 176.094 -0.013 0.000 1.029 122 V CA -0.285 62.013 62.300 -0.004 0.000 0.874 122 V CB 1.488 33.313 31.823 0.005 0.000 0.985 122 V HN 0.753 nan 8.190 nan 0.000 0.438 123 T N 1.542 116.089 114.554 -0.012 0.000 2.918 123 T HA 0.874 5.224 4.350 0.000 0.000 0.286 123 T C -0.394 174.294 174.700 -0.019 0.000 1.026 123 T CA -0.681 61.407 62.100 -0.020 0.000 1.031 123 T CB 2.058 70.916 68.868 -0.016 0.000 1.046 123 T HN 1.039 nan 8.240 nan 0.000 0.479 124 A N 1.972 124.773 122.820 -0.031 0.000 2.335 124 A HA 0.662 4.982 4.320 0.000 0.000 0.304 124 A C 0.272 177.839 177.584 -0.030 0.000 1.118 124 A CA -1.001 51.019 52.037 -0.029 0.000 0.757 124 A CB 0.386 19.362 19.000 -0.040 0.000 1.188 124 A HN 0.956 nan 8.150 nan 0.000 0.460 125 K N 1.405 121.793 120.400 -0.020 0.000 3.177 125 K HA -0.279 4.041 4.320 0.000 0.000 0.266 125 K C 1.172 177.760 176.600 -0.020 0.000 0.937 125 K CA 1.215 57.492 56.287 -0.018 0.000 0.702 125 K CB -1.381 31.108 32.500 -0.019 0.000 1.365 125 K HN 2.209 nan 8.250 nan 0.000 0.466 126 G N -1.611 107.178 108.800 -0.018 0.000 2.308 126 G HA2 -0.284 3.676 3.960 0.000 0.000 0.221 126 G HA3 -0.284 3.676 3.960 0.000 0.000 0.221 126 G C 0.095 174.982 174.900 -0.022 0.000 1.032 126 G CA 0.082 45.172 45.100 -0.016 0.000 0.623 126 G HN 0.870 nan 8.290 nan 0.000 0.506 127 A N 2.191 124.992 122.820 -0.032 0.000 2.301 127 A HA 0.777 5.097 4.320 0.000 0.000 0.312 127 A C -2.098 175.455 177.584 -0.053 0.000 1.182 127 A CA -1.201 50.809 52.037 -0.043 0.000 0.826 127 A CB 1.058 20.026 19.000 -0.053 0.000 1.134 127 A HN 0.233 nan 8.150 nan 0.000 0.501 128 P HA 0.146 nan 4.420 nan 0.000 0.271 128 P C 0.655 177.909 177.300 -0.077 0.000 1.220 128 P CA 0.171 63.235 63.100 -0.060 0.000 0.768 128 P CB 1.101 32.760 31.700 -0.069 0.000 0.848 129 V N 0.114 119.991 119.914 -0.062 0.000 3.473 129 V HA 0.669 4.789 4.120 0.000 0.000 0.253 129 V C 0.404 176.492 176.094 -0.010 0.000 1.340 129 V CA 0.549 62.811 62.300 -0.063 0.000 1.103 129 V CB -0.079 31.700 31.823 -0.072 0.000 0.881 129 V HN 0.629 nan 8.190 nan 0.000 0.451 130 A N -0.393 122.418 122.820 -0.015 0.000 2.606 130 A HA 0.886 5.206 4.320 0.000 0.000 0.293 130 A C -0.267 177.306 177.584 -0.018 0.000 1.082 130 A CA -0.061 51.974 52.037 -0.003 0.000 0.685 130 A CB 1.271 20.281 19.000 0.016 0.000 1.284 130 A HN 1.066 nan 8.150 nan 0.000 0.408 131 G N 0.020 108.810 108.800 -0.017 0.000 2.452 131 G HA2 0.604 4.564 3.960 0.000 0.000 0.324 131 G HA3 0.604 4.564 3.960 0.000 0.000 0.324 131 G C -0.864 174.038 174.900 0.003 0.000 1.214 131 G CA -0.551 44.542 45.100 -0.012 0.000 0.947 131 G HN 0.668 nan 8.290 nan 0.000 0.478 132 I N 1.650 122.224 120.570 0.007 0.000 2.339 132 I HA 0.472 4.642 4.170 0.000 0.000 0.290 132 I C 0.705 176.831 176.117 0.015 0.000 0.994 132 I CA -0.615 60.693 61.300 0.014 0.000 1.191 132 I CB 1.939 39.952 38.000 0.021 0.000 1.343 132 I HN 0.507 nan 8.210 nan 0.000 0.458 133 G N 5.542 114.349 108.800 0.012 0.000 2.415 133 G HA2 0.654 4.614 3.960 0.000 0.000 0.327 133 G HA3 0.654 4.614 3.960 0.000 0.000 0.327 133 G C -1.023 173.890 174.900 0.021 0.000 1.182 133 G CA -0.373 44.734 45.100 0.013 0.000 0.924 133 G HN 0.346 nan 8.290 nan 0.000 0.470 134 V N 0.718 120.656 119.914 0.039 0.000 2.656 134 V HA 0.860 4.980 4.120 0.000 0.000 0.307 134 V C 0.041 176.175 176.094 0.067 0.000 1.051 134 V CA -0.661 61.680 62.300 0.067 0.000 0.893 134 V CB 1.584 33.482 31.823 0.124 0.000 0.999 134 V HN 1.222 nan 8.190 nan 0.000 0.426 135 A N 2.386 125.250 122.820 0.073 0.000 2.486 135 A HA 0.877 5.197 4.320 0.000 0.000 0.300 135 A C 0.498 178.137 177.584 0.092 0.000 1.048 135 A CA 0.085 52.166 52.037 0.073 0.000 0.696 135 A CB 1.841 20.873 19.000 0.055 0.000 1.278 135 A HN 2.010 nan 8.150 nan 0.000 0.405 136 G N -0.480 108.376 108.800 0.093 0.000 2.227 136 G HA2 0.347 4.307 3.960 0.000 0.000 0.168 136 G HA3 0.347 4.307 3.960 0.000 0.000 0.168 136 G C 0.585 175.548 174.900 0.106 0.000 1.006 136 G CA 0.342 45.499 45.100 0.095 0.000 0.684 136 G HN 2.099 nan 8.290 nan 0.000 0.489 137 A N 0.662 123.559 122.820 0.128 0.000 2.327 137 A HA 0.713 5.033 4.320 0.000 0.000 0.255 137 A C -0.109 177.531 177.584 0.092 0.000 1.099 137 A CA -0.046 52.077 52.037 0.143 0.000 0.801 137 A CB 0.280 19.434 19.000 0.256 0.000 1.062 137 A HN 0.047 nan 8.150 nan 0.000 0.496 138 P HA -0.059 nan 4.420 nan 0.000 0.218 138 P C 0.310 177.632 177.300 0.036 0.000 1.146 138 P CA 1.856 64.987 63.100 0.053 0.000 0.813 138 P CB 0.045 31.773 31.700 0.047 0.000 0.778 139 S N -3.819 111.897 115.700 0.028 0.000 2.618 139 S HA 0.585 5.055 4.470 0.000 0.000 0.277 139 S C 1.209 175.809 174.600 -0.000 0.000 1.138 139 S CA -0.279 57.927 58.200 0.010 0.000 0.844 139 S CB 1.323 64.519 63.200 -0.006 0.000 1.127 139 S HN 0.019 nan 8.310 nan 0.000 0.474 140 G N 0.440 109.239 108.800 -0.001 0.000 2.443 140 G HA2 -0.062 3.898 3.960 0.000 0.000 0.219 140 G HA3 -0.062 3.898 3.960 0.000 0.000 0.219 140 G C 0.654 175.529 174.900 -0.041 0.000 1.131 140 G CA 0.692 45.788 45.100 -0.007 0.000 0.775 140 G HN 0.732 nan 8.290 nan 0.000 0.547 141 D N 0.475 120.843 120.400 -0.052 0.000 2.144 141 D HA -0.035 4.605 4.640 0.000 0.000 0.200 141 D C 2.587 178.794 176.300 -0.156 0.000 0.978 141 D CA 0.373 54.325 54.000 -0.080 0.000 0.833 141 D CB -0.118 40.646 40.800 -0.061 0.000 0.961 141 D HN 0.276 nan 8.370 nan 0.000 0.470 142 L N 0.712 121.824 121.223 -0.185 0.000 2.093 142 L HA -0.137 4.203 4.340 0.000 0.000 0.208 142 L C 1.965 178.465 176.870 -0.618 0.000 1.085 142 L CA 0.859 55.462 54.840 -0.394 0.000 0.755 142 L CB -0.238 41.679 42.059 -0.236 0.000 0.904 142 L HN -0.066 nan 8.230 nan 0.000 0.435 143 D N 0.148 120.416 120.400 -0.220 0.000 2.116 143 D HA -0.275 4.365 4.640 0.000 0.000 0.193 143 D C 1.993 178.236 176.300 -0.094 0.000 0.998 143 D CA 1.551 55.522 54.000 -0.048 0.000 0.836 143 D CB 0.008 40.826 40.800 0.029 0.000 0.951 143 D HN 0.367 nan 8.370 nan 0.000 0.449 144 E N 0.212 120.341 120.200 -0.118 0.000 2.208 144 E HA -0.159 4.191 4.350 0.000 0.000 0.193 144 E C 2.042 178.577 176.600 -0.108 0.000 0.988 144 E CA 0.435 56.789 56.400 -0.078 0.000 0.828 144 E CB 0.103 29.767 29.700 -0.060 0.000 0.763 144 E HN 0.257 nan 8.360 nan 0.000 0.478 145 Q N -0.474 119.188 119.800 -0.229 0.000 2.084 145 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 145 Q C 1.449 177.373 176.000 -0.126 0.000 0.978 145 Q CA 1.571 57.235 55.803 -0.231 0.000 0.844 145 Q CB -0.099 28.421 28.738 -0.363 0.000 0.898 145 Q HN 0.377 nan 8.270 nan 0.000 0.426 146 Y N -0.197 120.102 120.300 -0.002 0.000 2.314 146 Y HA 0.013 4.563 4.550 0.000 0.000 0.293 146 Y C 2.381 178.283 175.900 0.002 0.000 1.129 146 Y CA 0.665 58.765 58.100 -0.000 0.000 1.201 146 Y CB -1.013 37.446 38.460 -0.001 0.000 0.999 146 Y HN 0.252 nan 8.280 nan 0.000 0.541 147 A N 0.472 123.365 122.820 0.121 0.000 1.902 147 A HA -0.177 4.143 4.320 0.000 0.000 0.217 147 A C 2.354 179.966 177.584 0.047 0.000 1.181 147 A CA 1.452 53.531 52.037 0.070 0.000 0.623 147 A CB -0.524 18.499 19.000 0.038 0.000 0.818 147 A HN 0.369 nan 8.150 nan 0.000 0.443 148 R N -0.669 119.847 120.500 0.027 0.000 2.092 148 R HA -0.052 4.288 4.340 0.000 0.000 0.231 148 R C 2.447 178.765 176.300 0.031 0.000 1.119 148 R CA 1.073 57.182 56.100 0.016 0.000 0.970 148 R CB -0.416 29.881 30.300 -0.006 0.000 0.864 148 R HN 0.516 nan 8.270 nan 0.000 0.440 149 A N 0.685 123.539 122.820 0.057 0.000 1.972 149 A HA -0.087 4.233 4.320 0.000 0.000 0.219 149 A C 2.314 179.937 177.584 0.064 0.000 1.169 149 A CA 1.749 53.827 52.037 0.068 0.000 0.635 149 A CB -0.934 18.132 19.000 0.110 0.000 0.810 149 A HN 0.467 nan 8.150 nan 0.000 0.446 150 G N -0.460 108.380 108.800 0.067 0.000 2.421 150 G HA2 0.015 3.975 3.960 0.000 0.000 0.216 150 G HA3 0.015 3.975 3.960 0.000 0.000 0.216 150 G C 1.736 176.665 174.900 0.049 0.000 1.171 150 G CA 1.310 46.443 45.100 0.055 0.000 0.775 150 G HN 0.810 nan 8.290 nan 0.000 0.543 151 A N 0.977 123.822 122.820 0.041 0.000 2.019 151 A HA 0.305 4.625 4.320 0.000 0.000 0.219 151 A C 2.708 180.319 177.584 0.046 0.000 1.164 151 A CA 2.043 54.102 52.037 0.036 0.000 0.644 151 A CB -0.535 18.478 19.000 0.022 0.000 0.805 151 A HN 0.754 nan 8.150 nan 0.000 0.449 152 A N -0.067 122.778 122.820 0.042 0.000 2.014 152 A HA 0.067 4.387 4.320 0.000 0.000 0.218 152 A C 2.144 179.791 177.584 0.105 0.000 1.163 152 A CA 1.608 53.660 52.037 0.025 0.000 0.652 152 A CB -0.936 18.067 19.000 0.004 0.000 0.808 152 A HN 1.142 nan 8.150 nan 0.000 0.449 153 V N -2.063 117.940 119.914 0.148 0.000 3.217 153 V HA 0.190 4.310 4.120 0.000 0.000 0.264 153 V C 0.847 177.061 176.094 0.201 0.000 1.135 153 V CA 0.284 62.715 62.300 0.219 0.000 1.142 153 V CB -1.175 30.711 31.823 0.105 0.000 0.754 153 V HN 0.329 nan 8.190 nan 0.000 0.484 154 L N 0.655 121.984 121.223 0.176 0.000 2.421 154 L HA 0.595 4.935 4.340 0.000 0.000 0.263 154 L C 1.978 179.009 176.870 0.267 0.000 1.122 154 L CA 0.157 55.086 54.840 0.149 0.000 0.804 154 L CB 0.535 42.640 42.059 0.078 0.000 1.150 154 L HN 0.203 nan 8.230 nan 0.000 0.457 155 G N -0.047 108.863 108.800 0.183 0.000 2.484 155 G HA2 -0.118 3.842 3.960 0.000 0.000 0.215 155 G HA3 -0.118 3.842 3.960 0.000 0.000 0.215 155 G C 0.528 175.364 174.900 -0.106 0.000 1.219 155 G CA 0.415 45.556 45.100 0.067 0.000 0.791 155 G HN 0.724 nan 8.290 nan 0.000 0.550 156 H N 0.000 119.072 119.070 0.003 0.000 2.539 156 H HA 0.000 4.556 4.556 0.000 0.000 0.296 156 H CA 0.000 56.049 56.048 0.002 0.000 1.023 156 H CB 0.000 29.764 29.762 0.003 0.000 1.292 156 H HN 0.000 nan 8.280 nan 0.000 0.496