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_C 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 3.101 125.921 122.820 0.001 0.000 2.273 17 A HA 0.966 5.286 4.320 0.000 0.000 0.315 17 A C 0.339 177.923 177.584 0.001 0.000 1.256 17 A CA 0.074 52.111 52.037 0.001 0.000 0.851 17 A CB 1.130 20.130 19.000 0.001 0.000 1.172 17 A HN 2.092 nan 8.150 nan 0.000 0.508 18 A N 3.124 125.945 122.820 0.001 0.000 2.327 18 A HA 0.728 5.048 4.320 0.000 0.000 0.283 18 A C 0.532 178.117 177.584 0.001 0.000 1.127 18 A CA -0.363 51.675 52.037 0.001 0.000 0.810 18 A CB 0.494 19.495 19.000 0.002 0.000 1.066 18 A HN 0.916 nan 8.150 nan 0.000 0.492 19 R N 0.783 121.284 120.500 0.001 0.000 2.922 19 R HA 0.514 4.854 4.340 0.000 0.000 0.256 19 R C 1.141 177.441 176.300 0.001 0.000 1.138 19 R CA -0.059 56.042 56.100 0.001 0.000 0.995 19 R CB 1.598 31.898 30.300 0.001 0.000 1.226 19 R HN 0.784 nan 8.270 nan 0.000 0.481 20 G N -0.970 107.830 108.800 0.000 0.000 2.623 20 G HA2 -0.057 3.903 3.960 0.000 0.000 0.214 20 G HA3 -0.057 3.903 3.960 0.000 0.000 0.214 20 G C 0.784 175.684 174.900 -0.000 0.000 1.138 20 G CA 0.517 45.617 45.100 0.000 0.000 0.794 20 G HN 0.603 nan 8.290 nan 0.000 0.535 21 G N 0.478 109.278 108.800 -0.001 0.000 3.314 21 G HA2 0.315 4.275 3.960 0.000 0.000 0.238 21 G HA3 0.315 4.275 3.960 0.000 0.000 0.238 21 G C 0.810 175.709 174.900 -0.001 0.000 1.184 21 G CA 0.483 45.582 45.100 -0.001 0.000 0.806 21 G HN 0.585 nan 8.290 nan 0.000 0.536 22 E N -0.364 119.835 120.200 -0.001 0.000 2.753 22 E HA 0.159 4.509 4.350 0.000 0.000 0.218 22 E C -0.062 176.538 176.600 0.001 0.000 0.956 22 E CA -0.394 56.006 56.400 -0.000 0.000 1.244 22 E CB -0.140 29.560 29.700 -0.000 0.000 1.114 22 E HN 0.228 nan 8.360 nan 0.000 0.530 23 L N 1.140 122.363 121.223 0.001 0.000 2.421 23 L HA 0.531 4.871 4.340 0.000 0.000 0.263 23 L C 0.278 177.148 176.870 0.001 0.000 1.122 23 L CA -0.183 54.658 54.840 0.002 0.000 0.804 23 L CB 1.620 43.681 42.059 0.003 0.000 1.150 23 L HN 0.002 nan 8.230 nan 0.000 0.457 24 T N 0.163 114.719 114.554 0.002 0.000 2.792 24 T HA 0.380 4.730 4.350 0.000 0.000 0.303 24 T C -1.538 173.163 174.700 0.003 0.000 1.310 24 T CA -0.639 61.461 62.100 -0.001 0.000 1.007 24 T CB 1.766 70.631 68.868 -0.004 0.000 1.335 24 T HN 0.538 nan 8.240 nan 0.000 0.504 25 Q N 1.182 120.979 119.800 -0.004 0.000 2.387 25 Q HA 0.676 5.016 4.340 0.000 0.000 0.273 25 Q C -1.107 174.879 176.000 -0.024 0.000 1.089 25 Q CA -0.922 54.879 55.803 -0.003 0.000 0.824 25 Q CB 2.241 30.975 28.738 -0.007 0.000 1.367 25 Q HN 0.810 nan 8.270 nan 0.000 0.443 26 S N -0.031 115.651 115.700 -0.030 0.000 2.564 26 S HA 0.677 5.147 4.470 0.000 0.000 0.274 26 S C -0.828 173.603 174.600 -0.281 0.000 1.124 26 S CA -0.567 57.552 58.200 -0.136 0.000 0.869 26 S CB 2.044 65.178 63.200 -0.109 0.000 1.105 26 S HN 0.384 nan 8.310 nan 0.000 0.472 27 T N 3.320 117.616 114.554 -0.430 0.000 2.823 27 T HA 0.623 4.973 4.350 0.000 0.000 0.279 27 T C -1.045 173.299 174.700 -0.594 0.000 0.998 27 T CA -0.537 61.347 62.100 -0.361 0.000 0.994 27 T CB 0.622 69.388 68.868 -0.170 0.000 0.960 27 T HN 0.709 nan 8.240 nan 0.000 0.448 28 H N 1.165 120.227 119.070 -0.014 0.000 2.821 28 H HA 0.373 4.929 4.556 0.000 0.000 0.373 28 H C -0.229 175.092 175.328 -0.012 0.000 1.165 28 H CA -0.925 55.115 56.048 -0.013 0.000 1.154 28 H CB 1.487 31.243 29.762 -0.010 0.000 1.765 28 H HN 0.373 nan 8.280 nan 0.000 0.549 29 L N 2.442 123.729 121.223 0.106 0.000 2.540 29 L HA -0.025 4.315 4.340 0.000 0.000 0.276 29 L C 1.319 178.230 176.870 0.068 0.000 1.212 29 L CA 0.170 55.048 54.840 0.064 0.000 0.893 29 L CB -0.001 42.083 42.059 0.042 0.000 1.138 29 L HN 0.715 nan 8.230 nan 0.000 0.491 30 T N 0.293 114.871 114.554 0.040 0.000 2.903 30 T HA 0.042 4.392 4.350 0.000 0.000 0.314 30 T C 1.048 175.756 174.700 0.012 0.000 1.078 30 T CA -0.687 61.426 62.100 0.022 0.000 1.114 30 T CB 1.098 69.973 68.868 0.012 0.000 0.987 30 T HN 0.508 nan 8.240 nan 0.000 0.548 31 L N 1.147 122.372 121.223 0.003 0.000 2.013 31 L HA -0.037 4.303 4.340 0.000 0.000 0.212 31 L C 2.634 179.506 176.870 0.002 0.000 1.073 31 L CA 2.285 57.125 54.840 0.001 0.000 0.753 31 L CB -1.317 40.739 42.059 -0.004 0.000 0.890 31 L HN 0.994 nan 8.230 nan 0.000 0.432 32 E N -0.381 119.820 120.200 0.001 0.000 2.068 32 E HA -0.317 4.033 4.350 0.000 0.000 0.207 32 E C 2.080 178.679 176.600 -0.002 0.000 1.032 32 E CA 2.278 58.677 56.400 -0.001 0.000 0.839 32 E CB -0.453 29.245 29.700 -0.003 0.000 0.758 32 E HN 0.641 nan 8.360 nan 0.000 0.457 33 A N 0.084 122.904 122.820 -0.001 0.000 1.929 33 A HA 0.058 4.378 4.320 0.000 0.000 0.216 33 A C 2.323 179.908 177.584 0.002 0.000 1.176 33 A CA 1.693 53.728 52.037 -0.003 0.000 0.628 33 A CB -0.688 18.311 19.000 -0.003 0.000 0.816 33 A HN 0.389 nan 8.150 nan 0.000 0.444 34 A N -0.908 121.917 122.820 0.007 0.000 1.929 34 A HA -0.018 4.302 4.320 0.000 0.000 0.216 34 A C 2.261 179.850 177.584 0.009 0.000 1.176 34 A CA 2.092 54.135 52.037 0.010 0.000 0.628 34 A CB -1.065 17.943 19.000 0.013 0.000 0.816 34 A HN 0.408 nan 8.150 nan 0.000 0.444 35 T N 0.654 115.212 114.554 0.007 0.000 2.777 35 T HA -0.141 4.209 4.350 0.000 0.000 0.266 35 T C 1.888 176.593 174.700 0.007 0.000 1.040 35 T CA 1.781 63.886 62.100 0.008 0.000 1.141 35 T CB -0.238 68.634 68.868 0.007 0.000 0.868 35 T HN 0.834 nan 8.240 nan 0.000 0.444 36 K N 1.269 121.672 120.400 0.004 0.000 2.365 36 K HA 0.353 4.673 4.320 0.000 0.000 0.197 36 K C 2.340 178.944 176.600 0.008 0.000 1.042 36 K CA 0.777 57.067 56.287 0.004 0.000 0.987 36 K CB -0.102 32.397 32.500 -0.002 0.000 0.779 36 K HN 0.244 nan 8.250 nan 0.000 0.484 37 A N 1.787 124.613 122.820 0.009 0.000 1.898 37 A HA 0.125 4.445 4.320 0.000 0.000 0.214 37 A C 2.474 180.070 177.584 0.019 0.000 1.183 37 A CA 1.225 53.272 52.037 0.016 0.000 0.622 37 A CB -0.664 18.345 19.000 0.016 0.000 0.824 37 A HN 0.431 nan 8.150 nan 0.000 0.444 38 A N -0.103 122.726 122.820 0.015 0.000 1.877 38 A HA -0.150 4.170 4.320 0.000 0.000 0.216 38 A C 2.242 179.834 177.584 0.013 0.000 1.186 38 A CA 1.538 53.584 52.037 0.015 0.000 0.620 38 A CB -0.457 18.551 19.000 0.012 0.000 0.822 38 A HN 0.502 nan 8.150 nan 0.000 0.443 39 R N -0.729 119.778 120.500 0.011 0.000 2.148 39 R HA -0.002 4.338 4.340 0.000 0.000 0.227 39 R C 2.374 178.674 176.300 0.001 0.000 1.103 39 R CA 0.907 57.011 56.100 0.006 0.000 0.983 39 R CB -0.331 29.973 30.300 0.006 0.000 0.874 39 R HN 0.533 nan 8.270 nan 0.000 0.451 40 A N 1.037 123.861 122.820 0.008 0.000 1.898 40 A HA -0.076 4.244 4.320 0.000 0.000 0.216 40 A C 2.319 179.906 177.584 0.006 0.000 1.181 40 A CA 1.543 53.586 52.037 0.010 0.000 0.620 40 A CB -0.493 18.522 19.000 0.024 0.000 0.819 40 A HN 0.370 nan 8.150 nan 0.000 0.442 41 A N -0.434 122.397 122.820 0.017 0.000 1.902 41 A HA 0.013 4.333 4.320 0.000 0.000 0.217 41 A C 2.220 179.783 177.584 -0.035 0.000 1.181 41 A CA 1.737 53.792 52.037 0.030 0.000 0.623 41 A CB -0.951 18.082 19.000 0.055 0.000 0.818 41 A HN 0.371 nan 8.150 nan 0.000 0.443 42 V N 1.148 121.040 119.914 -0.037 0.000 2.255 42 V HA -0.337 3.783 4.120 0.000 0.000 0.247 42 V C 2.668 178.688 176.094 -0.123 0.000 1.051 42 V CA 2.467 64.725 62.300 -0.070 0.000 1.018 42 V CB -0.990 30.817 31.823 -0.025 0.000 0.641 42 V HN 0.915 nan 8.190 nan 0.000 0.445 43 E N 1.128 121.279 120.200 -0.082 0.000 2.153 43 E HA -0.196 4.154 4.350 0.000 0.000 0.194 43 E C 2.033 178.556 176.600 -0.129 0.000 0.988 43 E CA 1.542 57.893 56.400 -0.083 0.000 0.811 43 E CB -0.296 29.380 29.700 -0.040 0.000 0.746 43 E HN 0.530 nan 8.360 nan 0.000 0.466 44 A N 1.309 124.041 122.820 -0.146 0.000 2.016 44 A HA 0.217 4.537 4.320 0.000 0.000 0.217 44 A C 2.410 179.680 177.584 -0.523 0.000 1.162 44 A CA 1.151 53.091 52.037 -0.162 0.000 0.662 44 A CB -0.451 18.551 19.000 0.004 0.000 0.812 44 A HN 0.421 nan 8.150 nan 0.000 0.450 45 A N 0.060 122.363 122.820 -0.862 0.000 1.902 45 A HA -0.132 4.188 4.320 0.000 0.000 0.217 45 A C 1.858 179.081 177.584 -0.601 0.000 1.181 45 A CA 1.511 52.770 52.037 -1.297 0.000 0.623 45 A CB -0.366 18.141 19.000 -0.821 0.000 0.818 45 A HN 0.472 nan 8.150 nan 0.000 0.443 46 E N 0.012 119.998 120.200 -0.358 0.000 2.358 46 E HA -0.085 4.265 4.350 0.000 0.000 0.195 46 E C 1.536 178.035 176.600 -0.168 0.000 1.010 46 E CA 0.279 56.539 56.400 -0.233 0.000 0.856 46 E CB -0.159 29.461 29.700 -0.133 0.000 0.795 46 E HN 0.471 nan 8.360 nan 0.000 0.504 47 K N 0.939 121.243 120.400 -0.160 0.000 2.113 47 K HA -0.152 4.168 4.320 0.000 0.000 0.208 47 K C 0.838 177.395 176.600 -0.071 0.000 1.047 47 K CA 1.075 57.309 56.287 -0.089 0.000 0.928 47 K CB -0.013 32.452 32.500 -0.059 0.000 0.716 47 K HN 0.088 nan 8.250 nan 0.000 0.446 48 D N -0.849 119.492 120.400 -0.099 0.000 2.368 48 D HA 0.114 4.754 4.640 0.000 0.000 0.218 48 D C 0.560 176.813 176.300 -0.078 0.000 1.112 48 D CA 0.293 54.272 54.000 -0.036 0.000 0.834 48 D CB 0.498 41.339 40.800 0.068 0.000 0.953 48 D HN 0.315 nan 8.370 nan 0.000 0.505 49 G N 1.502 110.216 108.800 -0.143 0.000 2.221 49 G HA2 -0.343 3.617 3.960 0.000 0.000 0.265 49 G HA3 -0.343 3.617 3.960 0.000 0.000 0.265 49 G C 0.327 174.971 174.900 -0.427 0.000 1.041 49 G CA -0.012 44.968 45.100 -0.201 0.000 0.807 49 G HN 0.223 nan 8.290 nan 0.000 0.502 50 R N -0.040 120.177 120.500 -0.472 0.000 2.589 50 R HA 0.665 5.005 4.340 0.000 0.000 0.293 50 R C -0.386 175.601 176.300 -0.522 0.000 0.963 50 R CA -0.672 55.178 56.100 -0.417 0.000 0.905 50 R CB 0.901 31.134 30.300 -0.111 0.000 1.144 50 R HN 0.384 nan 8.270 nan 0.000 0.459 51 H N 2.995 122.067 119.070 0.005 0.000 2.792 51 H HA 0.328 4.885 4.556 0.000 0.000 0.298 51 H C -0.507 174.837 175.328 0.026 0.000 1.042 51 H CA -0.616 55.433 56.048 0.002 0.000 1.300 51 H CB 0.825 30.593 29.762 0.010 0.000 1.431 51 H HN 0.366 nan 8.280 nan 0.000 0.496 52 V N 0.409 120.383 119.914 0.100 0.000 3.113 52 V HA 0.707 4.827 4.120 0.000 0.000 0.316 52 V C 0.258 176.408 176.094 0.093 0.000 1.125 52 V CA -0.846 61.510 62.300 0.094 0.000 1.026 52 V CB 2.208 34.081 31.823 0.084 0.000 1.080 52 V HN 0.503 nan 8.190 nan 0.000 0.444 53 S N 0.617 116.373 115.700 0.094 0.000 2.549 53 S HA 0.830 5.300 4.470 0.000 0.000 0.297 53 S C -0.551 174.075 174.600 0.044 0.000 1.115 53 S CA -0.500 57.752 58.200 0.087 0.000 1.059 53 S CB 1.599 64.870 63.200 0.120 0.000 1.046 53 S HN 0.797 nan 8.310 nan 0.000 0.506 54 V N 1.650 121.577 119.914 0.021 0.000 2.680 54 V HA 0.896 5.016 4.120 0.000 0.000 0.309 54 V C -0.221 175.845 176.094 -0.047 0.000 1.052 54 V CA -0.724 61.577 62.300 0.001 0.000 0.908 54 V CB 1.603 33.437 31.823 0.018 0.000 1.001 54 V HN 0.976 nan 8.190 nan 0.000 0.431 55 A N 3.347 126.135 122.820 -0.053 0.000 2.414 55 A HA 0.892 5.212 4.320 0.000 0.000 0.306 55 A C -1.210 176.359 177.584 -0.025 0.000 1.054 55 A CA -0.590 51.404 52.037 -0.072 0.000 0.724 55 A CB 2.058 20.981 19.000 -0.128 0.000 1.267 55 A HN 0.704 nan 8.150 nan 0.000 0.418 56 V N 2.546 122.451 119.914 -0.015 0.000 2.350 56 V HA 0.438 4.558 4.120 0.000 0.000 0.285 56 V C -0.398 175.705 176.094 0.014 0.000 1.014 56 V CA -0.490 61.813 62.300 0.004 0.000 0.831 56 V CB 1.155 32.983 31.823 0.009 0.000 1.000 56 V HN 0.640 nan 8.190 nan 0.000 0.433 57 V N 4.036 123.968 119.914 0.030 0.000 2.435 57 V HA 0.352 4.472 4.120 0.000 0.000 0.290 57 V C 0.332 176.455 176.094 0.049 0.000 1.030 57 V CA -0.567 61.767 62.300 0.057 0.000 0.881 57 V CB 1.780 33.671 31.823 0.114 0.000 0.983 57 V HN 0.883 nan 8.190 nan 0.000 0.445 58 D N 2.512 122.948 120.400 0.059 0.000 2.361 58 D HA 0.021 4.661 4.640 0.000 0.000 0.239 58 D C 1.168 177.490 176.300 0.037 0.000 1.200 58 D CA -0.395 53.646 54.000 0.069 0.000 0.915 58 D CB 1.021 41.878 40.800 0.095 0.000 1.170 58 D HN 0.537 nan 8.370 nan 0.000 0.444 59 R N 1.387 121.903 120.500 0.025 0.000 2.241 59 R HA -0.156 4.184 4.340 0.000 0.000 0.224 59 R C 1.041 177.319 176.300 -0.037 0.000 1.101 59 R CA 1.457 57.530 56.100 -0.046 0.000 0.995 59 R CB -0.381 29.881 30.300 -0.062 0.000 0.870 59 R HN 0.401 nan 8.270 nan 0.000 0.463 60 N N -0.665 118.061 118.700 0.043 0.000 2.322 60 N HA 0.079 4.819 4.740 0.000 0.000 0.216 60 N C -0.016 175.543 175.510 0.081 0.000 1.144 60 N CA 0.350 53.433 53.050 0.054 0.000 0.830 60 N CB -0.029 38.515 38.487 0.094 0.000 1.034 60 N HN 0.191 nan 8.380 nan 0.000 0.484 61 G N 0.788 109.661 108.800 0.120 0.000 2.605 61 G HA2 0.021 3.981 3.960 0.000 0.000 0.301 61 G HA3 0.021 3.981 3.960 0.000 0.000 0.301 61 G C -0.124 174.889 174.900 0.190 0.000 0.881 61 G CA -0.629 44.568 45.100 0.162 0.000 1.553 61 G HN 0.256 nan 8.290 nan 0.000 0.483 62 N N 1.491 120.250 118.700 0.099 0.000 2.454 62 N HA 0.016 4.756 4.740 0.000 0.000 0.254 62 N C 0.614 176.158 175.510 0.057 0.000 1.228 62 N CA 0.435 53.520 53.050 0.059 0.000 0.900 62 N CB 0.648 39.147 38.487 0.021 0.000 1.089 62 N HN 0.243 nan 8.380 nan 0.000 0.449 63 T N 2.202 116.779 114.554 0.037 0.000 2.888 63 T HA 0.144 4.494 4.350 0.000 0.000 0.301 63 T C 1.727 176.433 174.700 0.011 0.000 1.001 63 T CA -0.135 61.977 62.100 0.020 0.000 1.147 63 T CB 0.498 69.363 68.868 -0.005 0.000 0.931 63 T HN 0.306 nan 8.240 nan 0.000 0.541 64 L N 2.627 123.856 121.223 0.009 0.000 2.362 64 L HA 0.314 4.654 4.340 0.000 0.000 0.204 64 L C 0.182 177.055 176.870 0.004 0.000 1.060 64 L CA 0.107 54.949 54.840 0.004 0.000 0.827 64 L CB 0.189 42.252 42.059 0.006 0.000 1.027 64 L HN 0.349 nan 8.230 nan 0.000 0.474 65 V N -0.040 119.875 119.914 0.002 0.000 2.709 65 V HA 0.454 4.574 4.120 0.000 0.000 0.308 65 V C -0.483 175.603 176.094 -0.014 0.000 1.062 65 V CA -0.580 61.722 62.300 0.004 0.000 0.901 65 V CB 1.902 33.729 31.823 0.007 0.000 1.003 65 V HN 0.297 nan 8.190 nan 0.000 0.425 66 T N 2.590 117.145 114.554 0.002 0.000 2.863 66 T HA 0.863 5.213 4.350 0.000 0.000 0.285 66 T C -0.988 173.752 174.700 0.066 0.000 1.009 66 T CA -0.690 61.397 62.100 -0.021 0.000 0.989 66 T CB 1.594 70.412 68.868 -0.084 0.000 1.004 66 T HN 0.402 nan 8.240 nan 0.000 0.455 67 L N 2.145 123.405 121.223 0.062 0.000 2.406 67 L HA 0.576 4.916 4.340 0.000 0.000 0.272 67 L C 0.127 177.085 176.870 0.146 0.000 0.980 67 L CA -1.003 53.897 54.840 0.101 0.000 0.831 67 L CB 2.288 44.381 42.059 0.056 0.000 1.253 67 L HN 0.609 nan 8.230 nan 0.000 0.406 68 R N 2.010 122.625 120.500 0.192 0.000 2.198 68 R HA 0.433 4.773 4.340 0.000 0.000 0.339 68 R C 0.243 176.605 176.300 0.104 0.000 1.020 68 R CA -0.382 55.832 56.100 0.190 0.000 0.864 68 R CB 1.195 31.597 30.300 0.169 0.000 1.105 68 R HN 0.839 nan 8.270 nan 0.000 0.463 69 G N 3.026 111.885 108.800 0.098 0.000 2.484 69 G HA2 -0.084 3.876 3.960 0.000 0.000 0.235 69 G HA3 -0.084 3.876 3.960 0.000 0.000 0.235 69 G C -0.486 174.455 174.900 0.068 0.000 1.282 69 G CA -0.440 44.710 45.100 0.084 0.000 0.857 69 G HN 0.646 nan 8.290 nan 0.000 0.571 70 D N 0.630 121.065 120.400 0.058 0.000 2.479 70 D HA 0.332 4.972 4.640 0.000 0.000 0.257 70 D C 1.433 177.696 176.300 -0.063 0.000 1.230 70 D CA 1.727 55.732 54.000 0.008 0.000 0.912 70 D CB 0.464 41.272 40.800 0.013 0.000 1.130 70 D HN 0.892 nan 8.370 nan 0.000 0.515 71 G N 1.731 110.473 108.800 -0.096 0.000 2.143 71 G HA2 -0.185 3.775 3.960 0.000 0.000 0.249 71 G HA3 -0.185 3.775 3.960 0.000 0.000 0.249 71 G C 0.538 175.398 174.900 -0.067 0.000 0.981 71 G CA 0.117 45.113 45.100 -0.174 0.000 0.665 71 G HN 0.842 nan 8.290 nan 0.000 0.528 72 A N 0.267 123.105 122.820 0.030 0.000 2.445 72 A HA 0.684 5.004 4.320 0.000 0.000 0.242 72 A C 1.351 178.969 177.584 0.056 0.000 1.075 72 A CA 0.819 52.906 52.037 0.085 0.000 0.777 72 A CB 0.320 19.383 19.000 0.105 0.000 1.013 72 A HN 1.867 nan 8.150 nan 0.000 0.493 73 G N 1.483 110.323 108.800 0.067 0.000 2.484 73 G HA2 0.360 4.320 3.960 0.000 0.000 0.235 73 G HA3 0.360 4.320 3.960 0.000 0.000 0.235 73 G C -1.083 173.851 174.900 0.057 0.000 1.282 73 G CA -0.395 44.737 45.100 0.053 0.000 0.857 73 G HN 0.572 nan 8.290 nan 0.000 0.571 74 P HA -0.109 nan 4.420 nan 0.000 0.233 74 P C 1.376 178.712 177.300 0.061 0.000 1.167 74 P CA 0.830 63.953 63.100 0.037 0.000 0.770 74 P CB 0.351 32.060 31.700 0.016 0.000 0.837 75 Q N 0.903 120.742 119.800 0.065 0.000 2.389 75 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 75 Q C 1.640 177.696 176.000 0.094 0.000 0.944 75 Q CA 1.524 57.370 55.803 0.071 0.000 0.908 75 Q CB -0.882 27.889 28.738 0.055 0.000 1.002 75 Q HN 0.300 nan 8.270 nan 0.000 0.493 76 S N -0.935 114.829 115.700 0.108 0.000 2.470 76 S HA -0.062 4.408 4.470 0.000 0.000 0.225 76 S C 1.823 176.496 174.600 0.121 0.000 1.006 76 S CA 0.134 58.395 58.200 0.102 0.000 0.934 76 S CB -0.731 62.529 63.200 0.099 0.000 0.778 76 S HN 0.430 nan 8.310 nan 0.000 0.517 77 Y N 2.221 122.538 120.300 0.029 0.000 2.070 77 Y HA -0.149 4.401 4.550 0.000 0.000 0.280 77 Y C 2.600 178.514 175.900 0.024 0.000 1.148 77 Y CA 2.262 60.377 58.100 0.025 0.000 1.125 77 Y CB -0.355 38.115 38.460 0.018 0.000 0.975 77 Y HN 0.298 nan 8.280 nan 0.000 0.492 78 E N -1.034 119.259 120.200 0.155 0.000 2.150 78 E HA -0.190 4.160 4.350 0.000 0.000 0.193 78 E C 2.394 178.998 176.600 0.008 0.000 0.985 78 E CA 0.916 57.349 56.400 0.053 0.000 0.814 78 E CB -0.198 29.565 29.700 0.104 0.000 0.752 78 E HN 0.400 nan 8.360 nan 0.000 0.466 79 S N -0.117 115.603 115.700 0.033 0.000 2.368 79 S HA -0.171 4.299 4.470 0.000 0.000 0.225 79 S C 2.022 176.629 174.600 0.011 0.000 1.030 79 S CA 1.260 59.479 58.200 0.031 0.000 0.999 79 S CB -0.153 63.075 63.200 0.046 0.000 0.844 79 S HN 0.371 nan 8.310 nan 0.000 0.459 80 A N 1.025 123.838 122.820 -0.012 0.000 1.930 80 A HA -0.043 4.277 4.320 0.000 0.000 0.217 80 A C 2.013 179.571 177.584 -0.043 0.000 1.175 80 A CA 1.446 53.469 52.037 -0.025 0.000 0.627 80 A CB -0.702 18.275 19.000 -0.038 0.000 0.815 80 A HN 0.683 nan 8.150 nan 0.000 0.443 81 E N -0.374 119.768 120.200 -0.096 0.000 2.049 81 E HA -0.234 4.116 4.350 0.000 0.000 0.198 81 E C 2.338 178.946 176.600 0.014 0.000 1.007 81 E CA 1.468 57.822 56.400 -0.077 0.000 0.809 81 E CB -0.196 29.425 29.700 -0.132 0.000 0.749 81 E HN 0.541 nan 8.360 nan 0.000 0.450 82 R N 0.577 121.089 120.500 0.020 0.000 2.115 82 R HA -0.052 4.288 4.340 0.000 0.000 0.226 82 R C 2.325 178.696 176.300 0.117 0.000 1.100 82 R CA 0.807 56.952 56.100 0.075 0.000 0.980 82 R CB -0.053 30.278 30.300 0.051 0.000 0.875 82 R HN 0.056 nan 8.270 nan 0.000 0.445 83 K N 0.426 120.862 120.400 0.059 0.000 2.057 83 K HA -0.090 4.230 4.320 0.000 0.000 0.207 83 K C 2.111 178.735 176.600 0.039 0.000 1.049 83 K CA 1.449 57.755 56.287 0.032 0.000 0.931 83 K CB -0.087 32.422 32.500 0.015 0.000 0.714 83 K HN 0.125 nan 8.250 nan 0.000 0.440 84 A N 0.816 123.669 122.820 0.056 0.000 1.897 84 A HA -0.130 4.190 4.320 0.000 0.000 0.215 84 A C 1.965 179.597 177.584 0.080 0.000 1.181 84 A CA 0.865 52.932 52.037 0.050 0.000 0.620 84 A CB -0.639 18.384 19.000 0.038 0.000 0.821 84 A HN 0.341 nan 8.150 nan 0.000 0.443 85 F N 1.440 121.380 119.950 -0.016 0.000 2.126 85 F HA -0.195 4.332 4.527 0.000 0.000 0.299 85 F C 2.440 178.246 175.800 0.010 0.000 1.096 85 F CA 2.335 60.330 58.000 -0.009 0.000 1.255 85 F CB -0.349 38.650 39.000 -0.002 0.000 0.997 85 F HN 0.214 nan 8.300 nan 0.000 0.479 86 T N 0.274 114.904 114.554 0.127 0.000 2.821 86 T HA -0.096 4.254 4.350 0.000 0.000 0.267 86 T C 2.157 176.879 174.700 0.036 0.000 1.046 86 T CA 1.144 63.291 62.100 0.079 0.000 1.139 86 T CB -0.658 68.171 68.868 -0.065 0.000 0.871 86 T HN 0.373 nan 8.240 nan 0.000 0.454 87 A N 0.641 123.449 122.820 -0.019 0.000 1.898 87 A HA 0.028 4.348 4.320 0.000 0.000 0.216 87 A C 2.496 180.067 177.584 -0.022 0.000 1.181 87 A CA 1.073 53.101 52.037 -0.014 0.000 0.620 87 A CB -0.966 18.022 19.000 -0.020 0.000 0.819 87 A HN 0.341 nan 8.150 nan 0.000 0.442 88 V N -0.258 119.604 119.914 -0.086 0.000 2.871 88 V HA -0.097 4.023 4.120 0.000 0.000 0.256 88 V C 2.381 178.345 176.094 -0.217 0.000 1.082 88 V CA 2.209 64.434 62.300 -0.126 0.000 1.105 88 V CB -0.275 31.471 31.823 -0.127 0.000 0.713 88 V HN 0.528 nan 8.190 nan 0.000 0.473 89 S N -1.085 114.417 115.700 -0.329 0.000 2.428 89 S HA -0.082 4.388 4.470 0.000 0.000 0.230 89 S C 1.259 175.532 174.600 -0.545 0.000 1.014 89 S CA 1.147 58.998 58.200 -0.582 0.000 0.957 89 S CB -0.186 62.473 63.200 -0.901 0.000 0.784 89 S HN 0.826 nan 8.310 nan 0.000 0.499 90 W N 0.790 121.997 121.300 -0.155 0.000 2.714 90 W HA 0.368 5.028 4.660 0.000 0.000 0.353 90 W C 0.399 176.872 176.519 -0.076 0.000 0.999 90 W CA -0.487 56.803 57.345 -0.093 0.000 1.629 90 W CB -0.315 29.100 29.460 -0.075 0.000 1.106 90 W HN 0.220 nan 8.180 nan 0.000 0.545 91 N N 1.514 120.257 118.700 0.073 0.000 2.725 91 N HA -0.189 4.551 4.740 0.000 0.000 0.251 91 N C -0.865 174.676 175.510 0.053 0.000 1.031 91 N CA 1.278 54.348 53.050 0.034 0.000 0.720 91 N CB -1.047 37.447 38.487 0.011 0.000 0.930 91 N HN 0.107 nan 8.380 nan 0.000 0.543 92 A N -0.390 122.465 122.820 0.059 0.000 2.606 92 A HA 0.762 5.082 4.320 0.000 0.000 0.293 92 A C -2.817 174.768 177.584 0.001 0.000 1.082 92 A CA -1.090 50.964 52.037 0.029 0.000 0.685 92 A CB 1.730 20.750 19.000 0.032 0.000 1.284 92 A HN 0.106 nan 8.150 nan 0.000 0.408 93 P HA 0.109 nan 4.420 nan 0.000 0.269 93 P C 0.935 178.206 177.300 -0.047 0.000 1.209 93 P CA 0.478 63.564 63.100 -0.025 0.000 0.776 93 P CB 0.553 32.241 31.700 -0.019 0.000 0.876 94 T N -1.726 112.791 114.554 -0.061 0.000 2.995 94 T HA -0.130 4.220 4.350 0.000 0.000 0.269 94 T C 1.835 176.504 174.700 -0.053 0.000 1.091 94 T CA 1.392 63.432 62.100 -0.100 0.000 1.128 94 T CB -1.030 67.779 68.868 -0.097 0.000 0.891 94 T HN 0.496 nan 8.240 nan 0.000 0.492 95 S N 1.925 117.606 115.700 -0.032 0.000 2.368 95 S HA -0.208 4.262 4.470 0.000 0.000 0.225 95 S C 2.075 176.668 174.600 -0.013 0.000 1.030 95 S CA 1.313 59.503 58.200 -0.017 0.000 0.999 95 S CB -0.641 62.546 63.200 -0.022 0.000 0.844 95 S HN 0.689 nan 8.310 nan 0.000 0.459 96 E N 1.092 121.280 120.200 -0.020 0.000 2.077 96 E HA -0.074 4.276 4.350 0.000 0.000 0.193 96 E C 2.091 178.682 176.600 -0.015 0.000 0.989 96 E CA 1.203 57.593 56.400 -0.017 0.000 0.800 96 E CB -0.256 29.434 29.700 -0.017 0.000 0.746 96 E HN 0.614 nan 8.360 nan 0.000 0.452 97 L N 0.279 121.482 121.223 -0.035 0.000 2.141 97 L HA -0.100 4.240 4.340 0.000 0.000 0.209 97 L C 2.628 179.592 176.870 0.156 0.000 1.094 97 L CA 0.786 55.610 54.840 -0.027 0.000 0.763 97 L CB -0.433 41.477 42.059 -0.249 0.000 0.908 97 L HN 0.218 nan 8.230 nan 0.000 0.437 98 A N 0.290 123.187 122.820 0.130 0.000 1.978 98 A HA -0.217 4.103 4.320 0.000 0.000 0.220 98 A C 2.232 179.844 177.584 0.047 0.000 1.170 98 A CA 1.583 53.708 52.037 0.146 0.000 0.636 98 A CB -0.313 18.738 19.000 0.084 0.000 0.810 98 A HN 0.339 nan 8.150 nan 0.000 0.448 99 K N -0.686 119.725 120.400 0.019 0.000 2.432 99 K HA 0.026 4.346 4.320 0.000 0.000 0.196 99 K C 1.777 178.360 176.600 -0.028 0.000 1.038 99 K CA 0.438 56.719 56.287 -0.009 0.000 0.986 99 K CB -0.012 32.483 32.500 -0.010 0.000 0.782 99 K HN 0.417 nan 8.250 nan 0.000 0.485 100 R N 0.377 120.857 120.500 -0.033 0.000 2.276 100 R HA 0.033 4.373 4.340 0.000 0.000 0.203 100 R C 1.586 177.819 176.300 -0.111 0.000 1.017 100 R CA 0.530 56.590 56.100 -0.066 0.000 1.010 100 R CB -0.070 30.184 30.300 -0.077 0.000 0.900 100 R HN 0.156 nan 8.270 nan 0.000 0.469 101 L N -0.072 121.072 121.223 -0.131 0.000 2.492 101 L HA 0.059 4.400 4.340 0.000 0.000 0.223 101 L C 2.417 179.220 176.870 -0.113 0.000 1.132 101 L CA 0.239 54.971 54.840 -0.179 0.000 0.850 101 L CB -0.295 41.636 42.059 -0.213 0.000 0.966 101 L HN 0.165 nan 8.230 nan 0.000 0.454 102 A N -0.145 122.629 122.820 -0.077 0.000 1.902 102 A HA -0.242 4.078 4.320 0.000 0.000 0.217 102 A C 2.238 179.790 177.584 -0.053 0.000 1.181 102 A CA 1.659 53.663 52.037 -0.056 0.000 0.623 102 A CB -0.244 18.732 19.000 -0.040 0.000 0.818 102 A HN 0.340 nan 8.150 nan 0.000 0.443 103 Q N -1.469 118.297 119.800 -0.056 0.000 2.297 103 Q HA 0.390 4.730 4.340 0.000 0.000 0.203 103 Q C 0.654 176.620 176.000 -0.056 0.000 0.931 103 Q CA 1.160 56.935 55.803 -0.046 0.000 0.885 103 Q CB 0.168 28.884 28.738 -0.037 0.000 0.991 103 Q HN 0.540 nan 8.270 nan 0.000 0.498 104 A N 0.486 123.257 122.820 -0.082 0.000 3.159 104 A HA 0.367 4.688 4.320 0.000 0.000 0.330 104 A C -2.176 175.322 177.584 -0.144 0.000 1.032 104 A CA -1.125 50.856 52.037 -0.094 0.000 0.841 104 A CB 0.472 19.420 19.000 -0.086 0.000 1.093 104 A HN 0.063 nan 8.150 nan 0.000 0.478 105 P HA -0.112 nan 4.420 nan 0.000 0.226 105 P C 1.186 178.386 177.300 -0.166 0.000 1.153 105 P CA 1.687 64.701 63.100 -0.143 0.000 0.777 105 P CB -0.103 31.542 31.700 -0.092 0.000 0.794 106 T N -4.106 110.369 114.554 -0.132 0.000 3.107 106 T HA 0.170 4.520 4.350 0.000 0.000 0.249 106 T C 1.766 176.387 174.700 -0.130 0.000 1.096 106 T CA -0.148 61.889 62.100 -0.106 0.000 1.012 106 T CB -0.965 67.874 68.868 -0.050 0.000 0.977 106 T HN -0.028 nan 8.240 nan 0.000 0.527 107 L N 1.128 122.208 121.223 -0.238 0.000 2.127 107 L HA -0.125 4.215 4.340 0.000 0.000 0.211 107 L C 2.616 179.243 176.870 -0.405 0.000 1.089 107 L CA 1.715 56.366 54.840 -0.316 0.000 0.757 107 L CB -0.385 41.336 42.059 -0.564 0.000 0.899 107 L HN 0.470 nan 8.230 nan 0.000 0.434 108 K N -1.579 118.504 120.400 -0.530 0.000 2.525 108 K HA -0.061 4.259 4.320 0.000 0.000 0.192 108 K C 0.818 177.406 176.600 -0.020 0.000 1.029 108 K CA 0.888 56.982 56.287 -0.321 0.000 1.029 108 K CB -0.047 32.274 32.500 -0.299 0.000 0.814 108 K HN 0.166 nan 8.250 nan 0.000 0.503 109 D N 0.996 121.387 120.400 -0.015 0.000 2.339 109 D HA 0.098 4.738 4.640 0.000 0.000 0.217 109 D C 0.171 176.530 176.300 0.098 0.000 1.050 109 D CA 0.096 54.118 54.000 0.038 0.000 0.856 109 D CB 0.145 40.952 40.800 0.012 0.000 0.922 109 D HN 0.259 nan 8.370 nan 0.000 0.518 110 I N 2.900 123.570 120.570 0.167 0.000 2.587 110 I HA 0.030 4.200 4.170 0.000 0.000 0.284 110 I C -2.040 174.221 176.117 0.240 0.000 1.134 110 I CA -1.474 59.971 61.300 0.241 0.000 1.410 110 I CB 0.338 38.581 38.000 0.405 0.000 1.392 110 I HN -0.343 nan 8.210 nan 0.000 0.545 111 P HA 0.047 nan 4.420 nan 0.000 0.265 111 P C 0.838 178.205 177.300 0.113 0.000 1.193 111 P CA 0.590 63.755 63.100 0.109 0.000 0.765 111 P CB 0.681 32.419 31.700 0.063 0.000 0.823 112 G N 1.339 110.156 108.800 0.028 0.000 2.234 112 G HA2 -0.208 3.753 3.960 0.000 0.000 0.235 112 G HA3 -0.208 3.753 3.960 0.000 0.000 0.235 112 G C 0.329 175.270 174.900 0.069 0.000 0.997 112 G CA 0.255 45.267 45.100 -0.148 0.000 0.623 112 G HN 0.834 nan 8.290 nan 0.000 0.514 113 T N -1.160 113.561 114.554 0.277 0.000 2.922 113 T HA 0.728 5.078 4.350 0.000 0.000 0.285 113 T C -0.451 174.407 174.700 0.265 0.000 1.005 113 T CA -0.215 62.114 62.100 0.382 0.000 1.061 113 T CB 2.455 71.673 68.868 0.583 0.000 1.007 113 T HN 1.301 nan 8.240 nan 0.000 0.502 114 L N 2.090 123.419 121.223 0.177 0.000 2.491 114 L HA 0.530 4.870 4.340 0.000 0.000 0.267 114 L C -1.647 175.267 176.870 0.073 0.000 0.971 114 L CA -0.832 54.105 54.840 0.161 0.000 0.857 114 L CB 1.118 43.236 42.059 0.099 0.000 1.226 114 L HN 0.725 nan 8.230 nan 0.000 0.408 115 F N 6.798 126.754 119.950 0.010 0.000 2.541 115 F HA 0.604 5.131 4.527 0.000 0.000 0.351 115 F C -0.308 175.478 175.800 -0.025 0.000 1.209 115 F CA -0.251 57.729 58.000 -0.034 0.000 1.277 115 F CB 0.564 39.515 39.000 -0.082 0.000 1.632 115 F HN 0.399 nan 8.300 nan 0.000 0.619 116 L N 1.616 122.877 121.223 0.063 0.000 2.641 116 L HA 0.739 5.079 4.340 0.000 0.000 0.261 116 L C -0.612 176.264 176.870 0.011 0.000 0.926 116 L CA -0.667 54.201 54.840 0.046 0.000 0.917 116 L CB 1.278 43.370 42.059 0.056 0.000 1.361 116 L HN 0.252 nan 8.230 nan 0.000 0.417 117 A N 2.808 125.630 122.820 0.003 0.000 2.531 117 A HA 0.523 4.843 4.320 0.000 0.000 0.236 117 A C 1.231 178.808 177.584 -0.012 0.000 1.062 117 A CA 0.991 53.020 52.037 -0.013 0.000 0.760 117 A CB -0.217 18.771 19.000 -0.020 0.000 0.995 117 A HN 2.094 nan 8.150 nan 0.000 0.501 118 G N 0.748 109.537 108.800 -0.017 0.000 2.672 118 G HA2 0.235 4.195 3.960 0.000 0.000 0.197 118 G HA3 0.235 4.195 3.960 0.000 0.000 0.197 118 G C 0.475 175.375 174.900 0.001 0.000 0.995 118 G CA 0.212 45.308 45.100 -0.006 0.000 0.754 118 G HN 1.778 nan 8.290 nan 0.000 0.505 119 G N -0.272 108.522 108.800 -0.010 0.000 2.379 119 G HA2 0.634 4.594 3.960 0.000 0.000 0.327 119 G HA3 0.634 4.594 3.960 0.000 0.000 0.327 119 G C -0.819 174.074 174.900 -0.012 0.000 1.145 119 G CA 0.379 45.474 45.100 -0.008 0.000 0.905 119 G HN 0.630 nan 8.290 nan 0.000 0.466 120 T N 2.982 117.534 114.554 -0.004 0.000 2.916 120 T HA 0.667 5.017 4.350 0.000 0.000 0.298 120 T C -2.795 171.904 174.700 -0.002 0.000 1.031 120 T CA -1.413 60.685 62.100 -0.004 0.000 0.993 120 T CB 2.385 71.254 68.868 0.001 0.000 1.045 120 T HN 0.355 nan 8.240 nan 0.000 0.454 121 P HA 0.417 nan 4.420 nan 0.000 0.278 121 P C -1.007 176.291 177.300 -0.003 0.000 1.238 121 P CA -0.385 62.710 63.100 -0.008 0.000 0.794 121 P CB 0.977 32.673 31.700 -0.008 0.000 0.955 122 V N 2.474 122.384 119.914 -0.006 0.000 2.513 122 V HA 0.508 4.628 4.120 0.000 0.000 0.299 122 V C 0.879 176.966 176.094 -0.012 0.000 1.035 122 V CA -0.345 61.953 62.300 -0.003 0.000 0.889 122 V CB 1.449 33.273 31.823 0.003 0.000 0.988 122 V HN 0.781 nan 8.190 nan 0.000 0.440 123 T N 1.208 115.756 114.554 -0.011 0.000 2.950 123 T HA 0.903 5.253 4.350 0.000 0.000 0.288 123 T C -0.478 174.210 174.700 -0.020 0.000 1.035 123 T CA -0.528 61.561 62.100 -0.019 0.000 1.028 123 T CB 2.100 70.959 68.868 -0.015 0.000 1.109 123 T HN 1.261 nan 8.240 nan 0.000 0.514 124 A N 1.951 124.752 122.820 -0.030 0.000 2.408 124 A HA 0.659 4.979 4.320 0.000 0.000 0.295 124 A C -0.208 177.357 177.584 -0.031 0.000 1.040 124 A CA -1.018 51.002 52.037 -0.030 0.000 0.707 124 A CB 0.839 19.815 19.000 -0.040 0.000 1.235 124 A HN 0.780 nan 8.150 nan 0.000 0.418 125 K N 1.476 121.863 120.400 -0.022 0.000 4.526 125 K HA -0.251 4.069 4.320 0.000 0.000 0.273 125 K C 1.355 177.943 176.600 -0.020 0.000 0.738 125 K CA 1.534 57.811 56.287 -0.018 0.000 0.703 125 K CB -1.481 31.008 32.500 -0.018 0.000 1.970 125 K HN 2.223 nan 8.250 nan 0.000 0.403 126 G N -0.784 108.006 108.800 -0.017 0.000 2.417 126 G HA2 -0.357 3.603 3.960 0.000 0.000 0.233 126 G HA3 -0.357 3.603 3.960 0.000 0.000 0.233 126 G C 0.293 175.180 174.900 -0.022 0.000 1.103 126 G CA 0.436 45.527 45.100 -0.015 0.000 0.647 126 G HN 1.000 nan 8.290 nan 0.000 0.512 127 A N 2.552 125.354 122.820 -0.031 0.000 2.331 127 A HA 0.703 5.023 4.320 0.000 0.000 0.283 127 A C -1.792 175.762 177.584 -0.049 0.000 1.142 127 A CA -0.794 51.218 52.037 -0.042 0.000 0.812 127 A CB 0.660 19.629 19.000 -0.052 0.000 1.074 127 A HN 0.314 nan 8.150 nan 0.000 0.497 128 P HA 0.181 nan 4.420 nan 0.000 0.276 128 P C 0.566 177.825 177.300 -0.070 0.000 1.235 128 P CA 0.097 63.164 63.100 -0.056 0.000 0.772 128 P CB 1.137 32.799 31.700 -0.063 0.000 0.871 129 V N 0.083 119.963 119.914 -0.056 0.000 3.480 129 V HA 0.663 4.783 4.120 0.000 0.000 0.263 129 V C 0.436 176.521 176.094 -0.015 0.000 1.442 129 V CA 0.449 62.715 62.300 -0.057 0.000 1.053 129 V CB -0.086 31.697 31.823 -0.067 0.000 0.846 129 V HN 0.615 nan 8.190 nan 0.000 0.440 130 A N -0.290 122.522 122.820 -0.014 0.000 2.594 130 A HA 0.905 5.225 4.320 0.000 0.000 0.291 130 A C -0.255 177.322 177.584 -0.012 0.000 1.105 130 A CA -0.101 51.936 52.037 0.000 0.000 0.694 130 A CB 1.363 20.373 19.000 0.016 0.000 1.291 130 A HN 1.029 nan 8.150 nan 0.000 0.410 131 G N 0.028 108.824 108.800 -0.006 0.000 2.461 131 G HA2 0.589 4.549 3.960 0.000 0.000 0.323 131 G HA3 0.589 4.549 3.960 0.000 0.000 0.323 131 G C -0.903 174.002 174.900 0.009 0.000 1.229 131 G CA -0.489 44.609 45.100 -0.004 0.000 0.941 131 G HN 0.637 nan 8.290 nan 0.000 0.477 132 I N 1.829 122.404 120.570 0.010 0.000 2.321 132 I HA 0.457 4.627 4.170 0.000 0.000 0.291 132 I C 0.775 176.901 176.117 0.015 0.000 0.998 132 I CA -0.480 60.828 61.300 0.014 0.000 1.227 132 I CB 1.875 39.887 38.000 0.020 0.000 1.368 132 I HN 0.498 nan 8.210 nan 0.000 0.466 133 G N 5.648 114.456 108.800 0.013 0.000 2.416 133 G HA2 0.644 4.604 3.960 0.000 0.000 0.324 133 G HA3 0.644 4.604 3.960 0.000 0.000 0.324 133 G C -1.015 173.897 174.900 0.020 0.000 1.194 133 G CA -0.347 44.761 45.100 0.014 0.000 0.922 133 G HN 0.342 nan 8.290 nan 0.000 0.467 134 V N 0.729 120.665 119.914 0.037 0.000 2.680 134 V HA 0.866 4.986 4.120 0.000 0.000 0.309 134 V C 0.091 176.221 176.094 0.060 0.000 1.052 134 V CA -0.679 61.658 62.300 0.062 0.000 0.908 134 V CB 1.656 33.548 31.823 0.115 0.000 1.001 134 V HN 1.197 nan 8.190 nan 0.000 0.431 135 A N 2.302 125.163 122.820 0.069 0.000 2.455 135 A HA 0.843 5.163 4.320 0.000 0.000 0.300 135 A C 0.424 178.062 177.584 0.089 0.000 1.040 135 A CA 0.065 52.142 52.037 0.068 0.000 0.697 135 A CB 1.747 20.780 19.000 0.054 0.000 1.265 135 A HN 2.005 nan 8.150 nan 0.000 0.407 136 G N -0.149 108.704 108.800 0.089 0.000 2.173 136 G HA2 0.357 4.317 3.960 0.000 0.000 0.142 136 G HA3 0.357 4.317 3.960 0.000 0.000 0.142 136 G C 0.521 175.484 174.900 0.105 0.000 1.019 136 G CA 0.257 45.411 45.100 0.091 0.000 0.699 136 G HN 2.076 nan 8.290 nan 0.000 0.495 137 A N 0.546 123.438 122.820 0.120 0.000 2.327 137 A HA 0.713 5.033 4.320 0.000 0.000 0.255 137 A C 0.051 177.679 177.584 0.074 0.000 1.099 137 A CA 0.001 52.114 52.037 0.126 0.000 0.801 137 A CB 0.186 19.288 19.000 0.171 0.000 1.062 137 A HN 0.057 nan 8.150 nan 0.000 0.496 138 P HA -0.099 nan 4.420 nan 0.000 0.217 138 P C 0.423 177.735 177.300 0.021 0.000 1.148 138 P CA 2.016 65.139 63.100 0.039 0.000 0.834 138 P CB 0.039 31.759 31.700 0.034 0.000 0.783 139 S N -3.751 111.952 115.700 0.006 0.000 2.588 139 S HA 0.585 5.055 4.470 0.000 0.000 0.275 139 S C 1.225 175.812 174.600 -0.022 0.000 1.130 139 S CA -0.261 57.933 58.200 -0.010 0.000 0.855 139 S CB 1.466 64.651 63.200 -0.025 0.000 1.116 139 S HN 0.039 nan 8.310 nan 0.000 0.472 140 G N 0.787 109.578 108.800 -0.016 0.000 2.422 140 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 140 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 140 G C 0.710 175.579 174.900 -0.051 0.000 1.140 140 G CA 0.787 45.875 45.100 -0.021 0.000 0.775 140 G HN 0.744 nan 8.290 nan 0.000 0.545 141 D N 0.421 120.785 120.400 -0.061 0.000 2.144 141 D HA -0.048 4.592 4.640 0.000 0.000 0.199 141 D C 2.565 178.773 176.300 -0.153 0.000 0.984 141 D CA 0.475 54.425 54.000 -0.084 0.000 0.834 141 D CB -0.127 40.633 40.800 -0.066 0.000 0.955 141 D HN 0.301 nan 8.370 nan 0.000 0.465 142 L N 0.515 121.623 121.223 -0.193 0.000 2.109 142 L HA -0.103 4.237 4.340 0.000 0.000 0.207 142 L C 1.959 178.491 176.870 -0.563 0.000 1.086 142 L CA 0.743 55.344 54.840 -0.398 0.000 0.760 142 L CB -0.182 41.692 42.059 -0.308 0.000 0.910 142 L HN -0.090 nan 8.230 nan 0.000 0.437 143 D N 0.210 120.473 120.400 -0.227 0.000 2.133 143 D HA -0.274 4.367 4.640 0.000 0.000 0.192 143 D C 2.005 178.257 176.300 -0.080 0.000 1.001 143 D CA 1.544 55.502 54.000 -0.070 0.000 0.844 143 D CB 0.041 40.844 40.800 0.004 0.000 0.944 143 D HN 0.387 nan 8.370 nan 0.000 0.447 144 E N 0.140 120.278 120.200 -0.104 0.000 2.208 144 E HA -0.135 4.215 4.350 0.000 0.000 0.193 144 E C 2.038 178.591 176.600 -0.080 0.000 0.988 144 E CA 0.345 56.706 56.400 -0.064 0.000 0.828 144 E CB 0.146 29.813 29.700 -0.055 0.000 0.763 144 E HN 0.239 nan 8.360 nan 0.000 0.478 145 Q N -0.592 119.101 119.800 -0.178 0.000 2.079 145 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 145 Q C 1.531 177.503 176.000 -0.046 0.000 0.974 145 Q CA 1.368 57.074 55.803 -0.162 0.000 0.840 145 Q CB -0.015 28.560 28.738 -0.271 0.000 0.898 145 Q HN 0.370 nan 8.270 nan 0.000 0.430 146 Y N -0.349 119.949 120.300 -0.003 0.000 2.274 146 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 146 Y C 2.272 178.172 175.900 0.001 0.000 1.145 146 Y CA 0.768 58.867 58.100 -0.002 0.000 1.203 146 Y CB -1.031 37.427 38.460 -0.004 0.000 0.984 146 Y HN 0.224 nan 8.280 nan 0.000 0.533 147 A N 0.277 123.176 122.820 0.131 0.000 1.930 147 A HA -0.157 4.163 4.320 0.000 0.000 0.217 147 A C 2.363 179.980 177.584 0.054 0.000 1.175 147 A CA 1.290 53.372 52.037 0.075 0.000 0.627 147 A CB -0.481 18.544 19.000 0.042 0.000 0.815 147 A HN 0.362 nan 8.150 nan 0.000 0.443 148 R N -0.616 119.909 120.500 0.041 0.000 2.092 148 R HA -0.030 4.310 4.340 0.000 0.000 0.231 148 R C 2.355 178.684 176.300 0.049 0.000 1.119 148 R CA 1.060 57.180 56.100 0.033 0.000 0.970 148 R CB -0.372 29.936 30.300 0.014 0.000 0.864 148 R HN 0.501 nan 8.270 nan 0.000 0.440 149 A N 0.619 123.482 122.820 0.072 0.000 2.067 149 A HA -0.026 4.294 4.320 0.000 0.000 0.219 149 A C 2.243 179.868 177.584 0.069 0.000 1.158 149 A CA 1.473 53.557 52.037 0.079 0.000 0.661 149 A CB -0.691 18.378 19.000 0.116 0.000 0.801 149 A HN 0.448 nan 8.150 nan 0.000 0.452 150 G N -0.291 108.550 108.800 0.068 0.000 2.414 150 G HA2 0.032 3.992 3.960 0.000 0.000 0.215 150 G HA3 0.032 3.992 3.960 0.000 0.000 0.215 150 G C 1.637 176.564 174.900 0.045 0.000 1.188 150 G CA 1.112 46.243 45.100 0.051 0.000 0.783 150 G HN 0.783 nan 8.290 nan 0.000 0.537 151 A N 0.572 123.418 122.820 0.044 0.000 2.167 151 A HA 0.526 4.846 4.320 0.000 0.000 0.214 151 A C 2.514 180.132 177.584 0.058 0.000 1.151 151 A CA 1.570 53.631 52.037 0.041 0.000 0.735 151 A CB -0.294 18.725 19.000 0.031 0.000 0.802 151 A HN 0.654 nan 8.150 nan 0.000 0.467 152 A N -0.102 122.759 122.820 0.068 0.000 2.067 152 A HA 0.154 4.474 4.320 0.000 0.000 0.217 152 A C 2.000 179.686 177.584 0.170 0.000 1.156 152 A CA 1.300 53.392 52.037 0.093 0.000 0.683 152 A CB -0.689 18.348 19.000 0.062 0.000 0.808 152 A HN 1.067 nan 8.150 nan 0.000 0.455 153 V N -2.202 117.787 119.914 0.125 0.000 3.306 153 V HA 0.253 4.373 4.120 0.000 0.000 0.264 153 V C 0.739 176.836 176.094 0.005 0.000 1.149 153 V CA 0.171 62.543 62.300 0.120 0.000 1.143 153 V CB -1.159 30.700 31.823 0.060 0.000 0.767 153 V HN 0.313 nan 8.190 nan 0.000 0.476 154 L N 0.467 121.707 121.223 0.028 0.000 2.416 154 L HA 0.683 5.023 4.340 0.000 0.000 0.262 154 L C 1.708 178.608 176.870 0.049 0.000 1.093 154 L CA 0.089 54.916 54.840 -0.022 0.000 0.801 154 L CB 0.507 42.565 42.059 -0.002 0.000 1.191 154 L HN 0.132 nan 8.230 nan 0.000 0.459 155 G N -1.937 106.866 108.800 0.006 0.000 2.985 155 G HA2 0.042 4.002 3.960 0.000 0.000 0.209 155 G HA3 0.042 4.002 3.960 0.000 0.000 0.209 155 G C 0.440 175.188 174.900 -0.253 0.000 1.165 155 G CA -0.222 44.821 45.100 -0.095 0.000 0.776 155 G HN 0.776 nan 8.290 nan 0.000 0.541 156 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 29.763 29.762 0.002 0.000 1.292 156 H HN 0.000 nan 8.280 nan 0.000 0.496