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 3ico_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSIEIFPDSD ILVAAAGKRL VGAIGAAVAA RGQALIVLTG GGNGIALLRY DATA SEQUENCE LSAQAQQIEW SKVHLFWGDE RYVPEDDDER NLKQARRALL NHVDIPSNQV DATA SEQUENCE HPMAASDGDF GGDLDAAALA YEQVLAASAA PGDPAPNFDV HLLGMGPEGH DATA SEQUENCE INSLFPHSPA VLESTRMVVA VDDSPKPPPR RITLTLPAIQ RSREVWLLVS DATA SEQUENCE GPGKADAVAA AIGGADPVSV PAAGAVGRQN TLWLLDRDAA AKLP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.650 174.600 0.084 0.000 1.055 3 S CA 0.000 58.256 58.200 0.094 0.000 1.107 3 S CB 0.000 63.254 63.200 0.090 0.000 0.593 4 S N 3.549 119.315 115.700 0.110 0.000 2.607 4 S HA 0.843 5.311 4.470 -0.003 0.000 0.273 4 S C -1.202 173.471 174.600 0.121 0.000 1.148 4 S CA -0.883 57.361 58.200 0.072 0.000 0.833 4 S CB 1.268 64.477 63.200 0.013 0.000 1.130 4 S HN 0.522 nan 8.310 nan 0.000 0.470 5 I N 1.072 121.671 120.570 0.047 0.000 2.433 5 I HA 0.487 4.655 4.170 -0.003 0.000 0.292 5 I C -0.515 175.577 176.117 -0.040 0.000 1.001 5 I CA -0.368 60.957 61.300 0.041 0.000 1.119 5 I CB 1.932 39.907 38.000 -0.041 0.000 1.289 5 I HN 0.690 nan 8.210 nan 0.000 0.438 6 E N 6.798 126.969 120.200 -0.049 0.000 2.224 6 E HA 0.582 4.930 4.350 -0.003 0.000 0.265 6 E C -1.165 175.218 176.600 -0.362 0.000 0.878 6 E CA -0.596 55.661 56.400 -0.238 0.000 0.759 6 E CB 2.779 32.346 29.700 -0.221 0.000 1.164 6 E HN 0.426 nan 8.360 nan 0.000 0.414 7 I N 3.445 123.706 120.570 -0.516 0.000 2.404 7 I HA 0.418 4.586 4.170 -0.003 0.000 0.293 7 I C -0.763 174.986 176.117 -0.613 0.000 0.992 7 I CA -0.625 60.451 61.300 -0.373 0.000 1.149 7 I CB 0.677 38.569 38.000 -0.179 0.000 1.315 7 I HN 0.369 nan 8.210 nan 0.000 0.446 8 F N 5.562 125.507 119.950 -0.009 0.000 2.579 8 F HA 0.476 5.001 4.527 -0.004 0.000 0.324 8 F C -1.720 174.078 175.800 -0.002 0.000 1.058 8 F CA -2.040 55.955 58.000 -0.009 0.000 0.944 8 F CB 0.562 39.554 39.000 -0.012 0.000 1.245 8 F HN 0.238 nan 8.300 nan 0.000 0.477 9 P HA -0.054 nan 4.420 nan 0.000 0.218 9 P C -0.856 176.502 177.300 0.096 0.000 1.149 9 P CA 1.538 64.698 63.100 0.100 0.000 0.817 9 P CB -0.017 31.730 31.700 0.079 0.000 0.785 10 D N -4.345 116.123 120.400 0.113 0.000 2.643 10 D HA 0.149 4.787 4.640 -0.003 0.000 0.283 10 D C 0.661 176.997 176.300 0.060 0.000 1.242 10 D CA -0.501 53.545 54.000 0.076 0.000 0.863 10 D CB -0.150 40.680 40.800 0.051 0.000 1.382 10 D HN -0.234 nan 8.370 nan 0.000 0.444 11 S N -0.925 114.797 115.700 0.037 0.000 2.453 11 S HA -0.138 4.330 4.470 -0.003 0.000 0.231 11 S C 0.871 175.455 174.600 -0.027 0.000 1.005 11 S CA 0.928 59.134 58.200 0.010 0.000 0.949 11 S CB -0.464 62.750 63.200 0.023 0.000 0.774 11 S HN 0.485 nan 8.310 nan 0.000 0.510 12 D N 1.903 122.296 120.400 -0.011 0.000 2.097 12 D HA 0.026 4.664 4.640 -0.003 0.000 0.197 12 D C 1.964 178.226 176.300 -0.064 0.000 0.984 12 D CA 1.233 55.223 54.000 -0.017 0.000 0.826 12 D CB -0.221 40.585 40.800 0.010 0.000 0.973 12 D HN 0.438 nan 8.370 nan 0.000 0.460 13 I N 1.105 121.634 120.570 -0.068 0.000 2.252 13 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 13 I C 2.634 178.486 176.117 -0.442 0.000 1.102 13 I CA 0.376 61.599 61.300 -0.129 0.000 1.385 13 I CB -0.128 37.879 38.000 0.011 0.000 1.064 13 I HN -0.015 nan 8.210 nan 0.000 0.414 14 L N 0.450 121.374 121.223 -0.499 0.000 1.971 14 L HA -0.276 4.062 4.340 -0.003 0.000 0.215 14 L C 2.616 179.159 176.870 -0.544 0.000 1.072 14 L CA 1.727 56.090 54.840 -0.794 0.000 0.758 14 L CB -0.221 41.677 42.059 -0.268 0.000 0.889 14 L HN -0.008 nan 8.230 nan 0.000 0.433 15 V N 0.145 119.890 119.914 -0.282 0.000 2.332 15 V HA -0.324 3.794 4.120 -0.003 0.000 0.248 15 V C 2.775 178.683 176.094 -0.310 0.000 1.055 15 V CA 1.768 63.947 62.300 -0.202 0.000 1.038 15 V CB -1.006 30.772 31.823 -0.076 0.000 0.651 15 V HN 0.643 nan 8.190 nan 0.000 0.450 16 A N -0.150 122.500 122.820 -0.284 0.000 1.902 16 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 16 A C 2.420 179.716 177.584 -0.481 0.000 1.181 16 A CA 2.123 53.958 52.037 -0.336 0.000 0.623 16 A CB -0.750 18.218 19.000 -0.053 0.000 0.818 16 A HN 0.580 nan 8.150 nan 0.000 0.443 17 A N -0.226 122.336 122.820 -0.430 0.000 1.898 17 A HA 0.193 4.511 4.320 -0.003 0.000 0.216 17 A C 2.485 179.873 177.584 -0.327 0.000 1.181 17 A CA 1.984 53.804 52.037 -0.362 0.000 0.620 17 A CB -0.957 17.747 19.000 -0.493 0.000 0.819 17 A HN 1.054 nan 8.150 nan 0.000 0.442 18 A N -0.461 122.152 122.820 -0.345 0.000 1.969 18 A HA 0.171 4.489 4.320 -0.003 0.000 0.218 18 A C 2.351 179.865 177.584 -0.116 0.000 1.169 18 A CA 1.796 53.732 52.037 -0.168 0.000 0.635 18 A CB -1.277 17.693 19.000 -0.051 0.000 0.810 18 A HN 0.670 nan 8.150 nan 0.000 0.445 19 G N 0.210 108.730 108.800 -0.468 0.000 2.453 19 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.215 19 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.215 19 G C 1.628 176.308 174.900 -0.366 0.000 1.201 19 G CA 1.416 46.061 45.100 -0.758 0.000 0.784 19 G HN 0.605 nan 8.290 nan 0.000 0.545 20 K N 0.305 120.481 120.400 -0.375 0.000 2.032 20 K HA -0.073 4.245 4.320 -0.003 0.000 0.209 20 K C 2.475 179.095 176.600 0.032 0.000 1.048 20 K CA 1.482 57.764 56.287 -0.009 0.000 0.927 20 K CB -0.273 32.227 32.500 0.001 0.000 0.712 20 K HN 0.234 nan 8.250 nan 0.000 0.441 21 R N 0.010 120.511 120.500 0.002 0.000 2.092 21 R HA -0.106 4.232 4.340 -0.003 0.000 0.231 21 R C 2.229 178.717 176.300 0.313 0.000 1.119 21 R CA 1.336 57.486 56.100 0.085 0.000 0.970 21 R CB -0.311 29.926 30.300 -0.104 0.000 0.864 21 R HN 0.278 nan 8.270 nan 0.000 0.440 22 L N 0.642 122.079 121.223 0.357 0.000 2.056 22 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 22 L C 2.089 179.011 176.870 0.088 0.000 1.078 22 L CA 1.441 56.421 54.840 0.234 0.000 0.749 22 L CB -0.488 41.644 42.059 0.122 0.000 0.901 22 L HN -0.061 nan 8.230 nan 0.000 0.433 23 V N 0.137 120.104 119.914 0.087 0.000 2.324 23 V HA -0.283 3.835 4.120 -0.003 0.000 0.250 23 V C 2.578 178.683 176.094 0.019 0.000 1.060 23 V CA 1.929 64.251 62.300 0.036 0.000 1.042 23 V CB -1.627 30.250 31.823 0.091 0.000 0.650 23 V HN 0.638 nan 8.190 nan 0.000 0.450 24 G N -0.877 107.960 108.800 0.061 0.000 2.402 24 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.216 24 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.216 24 G C 1.747 176.682 174.900 0.059 0.000 1.162 24 G CA 0.927 46.060 45.100 0.055 0.000 0.777 24 G HN 0.614 nan 8.290 nan 0.000 0.539 25 A N 0.738 123.618 122.820 0.101 0.000 1.898 25 A HA 0.107 4.425 4.320 -0.003 0.000 0.216 25 A C 2.377 179.964 177.584 0.006 0.000 1.181 25 A CA 1.091 53.180 52.037 0.086 0.000 0.620 25 A CB -0.336 18.749 19.000 0.141 0.000 0.819 25 A HN 0.356 nan 8.150 nan 0.000 0.442 26 I N -0.154 120.396 120.570 -0.033 0.000 2.127 26 I HA -0.259 3.909 4.170 -0.003 0.000 0.241 26 I C 2.732 178.813 176.117 -0.060 0.000 1.075 26 I CA 1.324 62.579 61.300 -0.074 0.000 1.334 26 I CB -0.676 37.236 38.000 -0.148 0.000 1.040 26 I HN 0.401 nan 8.210 nan 0.000 0.405 27 G N 0.307 109.075 108.800 -0.053 0.000 2.440 27 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.218 27 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.218 27 G C 1.846 176.735 174.900 -0.017 0.000 1.154 27 G CA 0.889 45.964 45.100 -0.041 0.000 0.767 27 G HN 0.512 nan 8.290 nan 0.000 0.552 28 A N 1.108 123.928 122.820 -0.001 0.000 1.902 28 A HA 0.268 4.586 4.320 -0.003 0.000 0.217 28 A C 2.820 180.407 177.584 0.005 0.000 1.181 28 A CA 2.306 54.348 52.037 0.009 0.000 0.623 28 A CB -0.780 18.235 19.000 0.026 0.000 0.818 28 A HN 0.797 nan 8.150 nan 0.000 0.443 29 A N -0.605 122.215 122.820 0.001 0.000 1.898 29 A HA 0.031 4.349 4.320 -0.003 0.000 0.216 29 A C 2.240 179.825 177.584 0.000 0.000 1.181 29 A CA 1.722 53.759 52.037 -0.000 0.000 0.620 29 A CB -0.931 18.067 19.000 -0.002 0.000 0.819 29 A HN 0.365 nan 8.150 nan 0.000 0.442 30 V N -0.011 119.901 119.914 -0.003 0.000 2.261 30 V HA -0.274 3.844 4.120 -0.003 0.000 0.246 30 V C 3.094 179.189 176.094 0.002 0.000 1.047 30 V CA 2.037 64.338 62.300 0.002 0.000 1.015 30 V CB -1.346 30.470 31.823 -0.012 0.000 0.642 30 V HN 0.619 nan 8.190 nan 0.000 0.446 31 A N -0.117 122.702 122.820 -0.003 0.000 1.917 31 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 31 A C 2.312 179.897 177.584 0.001 0.000 1.182 31 A CA 2.545 54.582 52.037 -0.000 0.000 0.633 31 A CB -0.735 18.265 19.000 -0.001 0.000 0.819 31 A HN 0.630 nan 8.150 nan 0.000 0.448 32 A N -1.855 120.966 122.820 0.001 0.000 2.030 32 A HA 0.175 4.493 4.320 -0.003 0.000 0.215 32 A C 2.029 179.612 177.584 -0.003 0.000 1.164 32 A CA 1.062 53.099 52.037 -0.000 0.000 0.697 32 A CB -0.013 18.987 19.000 0.001 0.000 0.827 32 A HN 0.484 nan 8.150 nan 0.000 0.457 33 R N -2.548 117.950 120.500 -0.002 0.000 2.539 33 R HA 0.242 4.580 4.340 -0.003 0.000 0.342 33 R C 0.953 177.254 176.300 0.001 0.000 0.941 33 R CA 0.477 56.573 56.100 -0.007 0.000 1.146 33 R CB 0.660 30.950 30.300 -0.017 0.000 1.541 33 R HN 0.588 nan 8.270 nan 0.000 0.525 34 G N 2.340 111.147 108.800 0.012 0.000 2.166 34 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.260 34 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.260 34 G C -0.137 174.798 174.900 0.058 0.000 0.986 34 G CA 1.079 46.196 45.100 0.029 0.000 0.683 34 G HN 0.460 nan 8.290 nan 0.000 0.527 35 Q N -2.283 117.547 119.800 0.050 0.000 2.545 35 Q HA 0.702 5.040 4.340 -0.003 0.000 0.273 35 Q C -0.983 175.054 176.000 0.063 0.000 0.975 35 Q CA -0.539 55.321 55.803 0.094 0.000 0.876 35 Q CB 1.117 29.852 28.738 -0.003 0.000 1.472 35 Q HN 1.507 nan 8.270 nan 0.000 0.389 36 A N 3.128 126.024 122.820 0.125 0.000 2.319 36 A HA 0.698 5.016 4.320 -0.003 0.000 0.310 36 A C -0.956 176.719 177.584 0.152 0.000 1.152 36 A CA -0.780 51.305 52.037 0.081 0.000 0.783 36 A CB 0.806 19.820 19.000 0.023 0.000 1.184 36 A HN 0.630 nan 8.150 nan 0.000 0.474 37 L N 4.395 125.701 121.223 0.139 0.000 2.276 37 L HA 0.483 4.821 4.340 -0.003 0.000 0.286 37 L C -0.869 176.141 176.870 0.234 0.000 1.024 37 L CA -0.489 54.528 54.840 0.294 0.000 0.826 37 L CB 0.815 43.071 42.059 0.328 0.000 1.211 37 L HN 0.464 nan 8.230 nan 0.000 0.422 38 I N 4.114 124.791 120.570 0.177 0.000 2.433 38 I HA 0.368 4.536 4.170 -0.003 0.000 0.292 38 I C 0.024 176.064 176.117 -0.128 0.000 1.001 38 I CA -0.750 60.527 61.300 -0.038 0.000 1.119 38 I CB 2.112 40.050 38.000 -0.103 0.000 1.289 38 I HN 0.143 nan 8.210 nan 0.000 0.438 39 V N 6.699 126.394 119.914 -0.365 0.000 2.350 39 V HA 0.411 4.529 4.120 -0.003 0.000 0.276 39 V C 0.465 176.229 176.094 -0.550 0.000 1.028 39 V CA -0.576 61.352 62.300 -0.619 0.000 0.860 39 V CB 1.328 32.365 31.823 -1.311 0.000 0.990 39 V HN 0.453 nan 8.190 nan 0.000 0.453 40 L N 3.671 124.526 121.223 -0.613 0.000 2.416 40 L HA 0.668 5.006 4.340 -0.003 0.000 0.262 40 L C 0.484 177.171 176.870 -0.305 0.000 1.093 40 L CA -0.046 54.477 54.840 -0.528 0.000 0.801 40 L CB 1.689 43.256 42.059 -0.820 0.000 1.191 40 L HN 0.654 nan 8.230 nan 0.000 0.459 41 T N -0.376 114.115 114.554 -0.104 0.000 2.907 41 T HA 0.674 5.022 4.350 -0.003 0.000 0.290 41 T C -0.164 174.607 174.700 0.117 0.000 1.066 41 T CA -0.206 61.921 62.100 0.045 0.000 1.012 41 T CB 1.869 70.758 68.868 0.035 0.000 1.184 41 T HN 0.738 nan 8.240 nan 0.000 0.522 42 G N -0.674 108.210 108.800 0.140 0.000 2.642 42 G HA2 0.678 4.636 3.960 -0.003 0.000 0.291 42 G HA3 0.678 4.636 3.960 -0.003 0.000 0.291 42 G C 0.331 175.286 174.900 0.091 0.000 1.345 42 G CA -0.129 45.051 45.100 0.134 0.000 1.043 42 G HN 1.522 nan 8.290 nan 0.000 0.528 43 G N -2.425 106.426 108.800 0.086 0.000 2.699 43 G HA2 0.344 4.302 3.960 -0.003 0.000 0.686 43 G HA3 0.344 4.302 3.960 -0.003 0.000 0.686 43 G C 1.020 175.955 174.900 0.059 0.000 1.301 43 G CA 0.128 45.269 45.100 0.069 0.000 0.816 43 G HN 1.668 nan 8.290 nan 0.000 0.595 44 G N 0.284 109.116 108.800 0.053 0.000 2.480 44 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.216 44 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.216 44 G C 1.589 176.516 174.900 0.045 0.000 1.200 44 G CA 1.702 46.831 45.100 0.049 0.000 0.782 44 G HN 0.816 nan 8.290 nan 0.000 0.554 45 N N 1.273 119.996 118.700 0.038 0.000 2.166 45 N HA -0.091 4.647 4.740 -0.003 0.000 0.186 45 N C 2.323 177.854 175.510 0.036 0.000 1.019 45 N CA 1.329 54.398 53.050 0.031 0.000 0.856 45 N CB -0.858 37.643 38.487 0.024 0.000 0.993 45 N HN 0.339 nan 8.380 nan 0.000 0.426 46 G N 1.742 110.565 108.800 0.039 0.000 2.421 46 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.216 46 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.216 46 G C 1.440 176.373 174.900 0.055 0.000 1.171 46 G CA 0.399 45.523 45.100 0.041 0.000 0.775 46 G HN 0.163 nan 8.290 nan 0.000 0.543 47 I N 1.752 122.362 120.570 0.066 0.000 2.286 47 I HA 0.015 4.183 4.170 -0.003 0.000 0.245 47 I C 3.245 179.409 176.117 0.078 0.000 1.104 47 I CA 0.885 62.232 61.300 0.078 0.000 1.397 47 I CB -1.377 36.671 38.000 0.080 0.000 1.072 47 I HN 0.246 nan 8.210 nan 0.000 0.417 48 A N 0.935 123.796 122.820 0.067 0.000 1.940 48 A HA -0.224 4.095 4.320 -0.003 0.000 0.219 48 A C 2.302 179.945 177.584 0.098 0.000 1.176 48 A CA 1.556 53.637 52.037 0.073 0.000 0.631 48 A CB -0.902 18.131 19.000 0.055 0.000 0.814 48 A HN 0.396 nan 8.150 nan 0.000 0.446 49 L N -0.191 121.080 121.223 0.081 0.000 2.083 49 L HA -0.084 4.254 4.340 -0.003 0.000 0.209 49 L C 2.178 179.138 176.870 0.150 0.000 1.083 49 L CA 1.545 56.443 54.840 0.095 0.000 0.752 49 L CB -0.518 41.572 42.059 0.052 0.000 0.899 49 L HN 0.410 nan 8.230 nan 0.000 0.433 50 L N -0.816 120.479 121.223 0.121 0.000 2.046 50 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 50 L C 2.753 179.712 176.870 0.149 0.000 1.077 50 L CA 1.395 56.316 54.840 0.134 0.000 0.747 50 L CB -0.622 41.500 42.059 0.105 0.000 0.896 50 L HN 0.258 nan 8.230 nan 0.000 0.432 51 R N -1.023 119.552 120.500 0.125 0.000 2.120 51 R HA -0.211 4.127 4.340 -0.003 0.000 0.234 51 R C 2.268 178.633 176.300 0.108 0.000 1.123 51 R CA 1.583 57.737 56.100 0.090 0.000 0.975 51 R CB -0.465 29.872 30.300 0.061 0.000 0.866 51 R HN 0.337 nan 8.270 nan 0.000 0.446 52 Y N 1.490 121.818 120.300 0.046 0.000 2.200 52 Y HA -0.169 4.379 4.550 -0.003 0.000 0.290 52 Y C 1.979 177.929 175.900 0.083 0.000 1.137 52 Y CA 1.399 59.527 58.100 0.048 0.000 1.163 52 Y CB -0.087 38.396 38.460 0.038 0.000 0.988 52 Y HN -0.064 nan 8.280 nan 0.000 0.518 53 L N -1.018 120.425 121.223 0.366 0.000 2.083 53 L HA -0.238 4.100 4.340 -0.003 0.000 0.209 53 L C 2.762 179.808 176.870 0.294 0.000 1.083 53 L CA 1.429 56.485 54.840 0.361 0.000 0.752 53 L CB -0.839 41.473 42.059 0.422 0.000 0.899 53 L HN 0.204 nan 8.230 nan 0.000 0.433 54 S N -0.163 115.640 115.700 0.173 0.000 2.348 54 S HA -0.193 4.275 4.470 -0.003 0.000 0.221 54 S C 2.158 176.767 174.600 0.015 0.000 1.033 54 S CA 1.366 59.613 58.200 0.078 0.000 1.010 54 S CB -0.131 63.074 63.200 0.009 0.000 0.891 54 S HN 0.463 nan 8.310 nan 0.000 0.442 55 A N 0.017 122.797 122.820 -0.067 0.000 1.978 55 A HA -0.049 4.270 4.320 -0.003 0.000 0.220 55 A C 1.844 179.358 177.584 -0.116 0.000 1.170 55 A CA 1.494 53.454 52.037 -0.129 0.000 0.636 55 A CB -0.425 18.447 19.000 -0.214 0.000 0.810 55 A HN 0.542 nan 8.150 nan 0.000 0.448 56 Q N -1.073 118.663 119.800 -0.106 0.000 2.211 56 Q HA 0.554 4.892 4.340 -0.003 0.000 0.231 56 Q C 1.483 177.548 176.000 0.107 0.000 0.865 56 Q CA 0.458 56.232 55.803 -0.049 0.000 0.997 56 Q CB -0.098 28.576 28.738 -0.107 0.000 1.101 56 Q HN 0.570 nan 8.270 nan 0.000 0.468 57 A N 0.905 123.847 122.820 0.203 0.000 1.908 57 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 57 A C 1.907 179.712 177.584 0.368 0.000 1.181 57 A CA 1.713 54.033 52.037 0.472 0.000 0.627 57 A CB -0.348 18.875 19.000 0.373 0.000 0.818 57 A HN 0.488 nan 8.150 nan 0.000 0.445 58 Q N 0.097 120.006 119.800 0.182 0.000 2.368 58 Q HA -0.237 4.101 4.340 -0.003 0.000 0.210 58 Q C 1.383 177.412 176.000 0.047 0.000 0.982 58 Q CA 2.009 57.877 55.803 0.110 0.000 0.884 58 Q CB -0.684 28.092 28.738 0.063 0.000 0.933 58 Q HN 0.797 nan 8.270 nan 0.000 0.460 59 Q N -0.000 119.814 119.800 0.023 0.000 2.451 59 Q HA 0.292 4.630 4.340 -0.003 0.000 0.206 59 Q C 0.053 175.976 176.000 -0.127 0.000 0.947 59 Q CA 0.111 55.897 55.803 -0.029 0.000 0.937 59 Q CB 0.471 29.206 28.738 -0.004 0.000 1.025 59 Q HN 0.378 nan 8.270 nan 0.000 0.511 60 I N 0.351 120.765 120.570 -0.260 0.000 2.441 60 I HA 0.135 4.303 4.170 -0.003 0.000 0.295 60 I C -0.054 175.717 176.117 -0.577 0.000 0.994 60 I CA -0.578 60.365 61.300 -0.595 0.000 1.144 60 I CB 1.918 39.174 38.000 -1.239 0.000 1.314 60 I HN -0.086 nan 8.210 nan 0.000 0.445 61 E N 5.075 125.045 120.200 -0.383 0.000 1.802 61 E HA 0.048 4.396 4.350 -0.003 0.000 0.265 61 E C -0.001 176.500 176.600 -0.164 0.000 1.168 61 E CA -0.013 56.274 56.400 -0.188 0.000 1.033 61 E CB 0.303 29.945 29.700 -0.095 0.000 1.095 61 E HN 0.545 nan 8.360 nan 0.000 0.436 62 W N 1.328 122.622 121.300 -0.010 0.000 2.392 62 W HA -0.213 4.445 4.660 -0.003 0.000 0.279 62 W C 2.570 179.054 176.519 -0.058 0.000 1.225 62 W CA 0.922 58.249 57.345 -0.030 0.000 1.233 62 W CB 0.018 29.462 29.460 -0.027 0.000 1.122 62 W HN 0.477 nan 8.180 nan 0.000 0.561 63 S N 0.224 116.016 115.700 0.153 0.000 2.442 63 S HA -0.146 4.322 4.470 -0.003 0.000 0.236 63 S C 1.453 176.053 174.600 -0.001 0.000 1.007 63 S CA 1.011 59.245 58.200 0.056 0.000 0.965 63 S CB -0.250 62.978 63.200 0.047 0.000 0.773 63 S HN 0.180 nan 8.310 nan 0.000 0.504 64 K N 0.933 121.343 120.400 0.017 0.000 2.373 64 K HA 0.385 4.703 4.320 -0.003 0.000 0.202 64 K C -0.390 176.271 176.600 0.102 0.000 1.025 64 K CA -0.049 56.270 56.287 0.053 0.000 1.115 64 K CB 0.844 33.379 32.500 0.060 0.000 0.858 64 K HN 0.287 nan 8.250 nan 0.000 0.525 65 V N 2.811 122.741 119.914 0.026 0.000 2.439 65 V HA 0.179 4.297 4.120 -0.003 0.000 0.282 65 V C -0.023 176.055 176.094 -0.027 0.000 1.039 65 V CA -0.564 61.789 62.300 0.088 0.000 0.913 65 V CB 1.075 32.969 31.823 0.119 0.000 0.983 65 V HN 0.256 nan 8.190 nan 0.000 0.460 66 H N 5.389 124.487 119.070 0.047 0.000 2.529 66 H HA 0.569 5.124 4.556 -0.002 0.000 0.348 66 H C -1.046 174.229 175.328 -0.088 0.000 1.079 66 H CA -0.671 55.371 56.048 -0.009 0.000 1.198 66 H CB 2.239 32.053 29.762 0.086 0.000 1.521 66 H HN 0.400 nan 8.280 nan 0.000 0.514 67 L N 3.657 124.777 121.223 -0.171 0.000 2.346 67 L HA 0.437 4.775 4.340 -0.003 0.000 0.276 67 L C -0.871 175.733 176.870 -0.443 0.000 1.006 67 L CA -0.608 54.064 54.840 -0.280 0.000 0.817 67 L CB 1.075 42.934 42.059 -0.332 0.000 1.272 67 L HN 0.396 nan 8.230 nan 0.000 0.421 68 F N 0.143 120.027 119.950 -0.110 0.000 2.639 68 F HA 0.561 5.086 4.527 -0.002 0.000 0.339 68 F C -0.408 175.265 175.800 -0.213 0.000 1.071 68 F CA -0.682 57.377 58.000 0.097 0.000 0.994 68 F CB 1.631 40.666 39.000 0.059 0.000 1.341 68 F HN 0.273 nan 8.300 nan 0.000 0.498 69 W N 0.169 121.607 121.300 0.229 0.000 2.702 69 W HA 0.353 5.010 4.660 -0.004 0.000 0.331 69 W C 0.738 177.228 176.519 -0.048 0.000 1.049 69 W CA -0.811 56.541 57.345 0.012 0.000 1.230 69 W CB 2.104 31.547 29.460 -0.029 0.000 1.408 69 W HN 0.702 nan 8.180 nan 0.000 0.492 70 G N 0.892 109.711 108.800 0.032 0.000 2.421 70 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.217 70 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.217 70 G C 0.097 175.088 174.900 0.151 0.000 1.143 70 G CA 1.106 46.258 45.100 0.085 0.000 0.784 70 G HN 0.537 nan 8.290 nan 0.000 0.541 71 D N -1.861 118.639 120.400 0.166 0.000 2.692 71 D HA 0.543 5.181 4.640 -0.003 0.000 0.303 71 D C -1.450 174.917 176.300 0.111 0.000 1.278 71 D CA -0.717 53.354 54.000 0.118 0.000 0.852 71 D CB 1.873 42.744 40.800 0.117 0.000 1.375 71 D HN -0.061 nan 8.370 nan 0.000 0.453 72 E N -0.745 119.486 120.200 0.052 0.000 2.378 72 E HA 0.462 4.810 4.350 -0.003 0.000 0.283 72 E C -1.728 174.901 176.600 0.048 0.000 0.979 72 E CA -0.468 55.934 56.400 0.003 0.000 0.795 72 E CB 1.526 31.159 29.700 -0.112 0.000 1.221 72 E HN 0.333 nan 8.360 nan 0.000 0.428 73 R N 2.168 122.696 120.500 0.046 0.000 2.298 73 R HA 0.268 4.606 4.340 -0.003 0.000 0.310 73 R C -0.735 175.624 176.300 0.099 0.000 1.068 73 R CA -0.352 55.795 56.100 0.078 0.000 0.957 73 R CB 0.178 30.511 30.300 0.054 0.000 1.003 73 R HN 0.446 nan 8.270 nan 0.000 0.454 74 Y N 4.910 125.202 120.300 -0.013 0.000 2.636 74 Y HA 0.275 4.824 4.550 -0.003 0.000 0.334 74 Y C -0.217 175.677 175.900 -0.010 0.000 1.286 74 Y CA -0.450 57.641 58.100 -0.014 0.000 1.688 74 Y CB -0.103 38.356 38.460 -0.003 0.000 1.662 74 Y HN 0.369 nan 8.280 nan 0.000 0.465 75 V N 1.839 121.670 119.914 -0.139 0.000 3.156 75 V HA 0.774 4.892 4.120 -0.003 0.000 0.311 75 V C -2.906 173.071 176.094 -0.197 0.000 1.208 75 V CA -3.397 58.817 62.300 -0.142 0.000 1.063 75 V CB 1.875 33.661 31.823 -0.061 0.000 1.098 75 V HN 0.228 nan 8.190 nan 0.000 0.452 76 P HA 0.221 nan 4.420 nan 0.000 0.269 76 P C 0.488 177.713 177.300 -0.125 0.000 1.215 76 P CA 0.199 63.213 63.100 -0.143 0.000 0.780 76 P CB 0.666 32.305 31.700 -0.101 0.000 0.898 77 E N 1.691 121.817 120.200 -0.124 0.000 2.114 77 E HA -0.275 4.073 4.350 -0.003 0.000 0.199 77 E C 1.073 177.616 176.600 -0.095 0.000 1.008 77 E CA 1.866 58.198 56.400 -0.113 0.000 0.810 77 E CB -0.592 29.047 29.700 -0.102 0.000 0.739 77 E HN 0.398 nan 8.360 nan 0.000 0.456 78 D N 0.137 120.490 120.400 -0.079 0.000 2.336 78 D HA -0.032 4.606 4.640 -0.003 0.000 0.229 78 D C -0.477 175.791 176.300 -0.054 0.000 1.061 78 D CA 0.092 54.054 54.000 -0.063 0.000 0.875 78 D CB -0.013 40.755 40.800 -0.053 0.000 0.904 78 D HN 0.132 nan 8.370 nan 0.000 0.525 79 D N -0.034 120.330 120.400 -0.059 0.000 2.302 79 D HA -0.033 4.605 4.640 -0.003 0.000 0.248 79 D C 0.514 176.793 176.300 -0.035 0.000 1.094 79 D CA -0.289 53.685 54.000 -0.045 0.000 0.897 79 D CB 1.163 41.934 40.800 -0.048 0.000 1.200 79 D HN 0.008 nan 8.370 nan 0.000 0.429 80 D N 2.394 122.782 120.400 -0.020 0.000 2.265 80 D HA -0.141 4.497 4.640 -0.003 0.000 0.208 80 D C 1.101 177.401 176.300 -0.000 0.000 0.977 80 D CA 0.950 54.946 54.000 -0.008 0.000 0.871 80 D CB 0.232 41.032 40.800 0.001 0.000 0.925 80 D HN 0.603 nan 8.370 nan 0.000 0.485 81 E N 0.074 120.273 120.200 -0.002 0.000 2.516 81 E HA -0.020 4.328 4.350 -0.003 0.000 0.199 81 E C 0.327 176.927 176.600 -0.001 0.000 1.069 81 E CA 0.085 56.490 56.400 0.009 0.000 0.876 81 E CB 0.354 30.061 29.700 0.012 0.000 0.843 81 E HN 0.031 nan 8.360 nan 0.000 0.530 82 R N 1.465 121.948 120.500 -0.028 0.000 2.316 82 R HA 0.086 4.424 4.340 -0.003 0.000 0.314 82 R C 0.633 176.902 176.300 -0.052 0.000 1.069 82 R CA -0.102 55.959 56.100 -0.064 0.000 0.959 82 R CB 0.459 30.697 30.300 -0.103 0.000 0.987 82 R HN 0.129 nan 8.270 nan 0.000 0.446 83 N N 1.899 120.565 118.700 -0.057 0.000 2.149 83 N HA -0.182 4.557 4.740 -0.003 0.000 0.188 83 N C 1.595 177.092 175.510 -0.021 0.000 1.019 83 N CA 0.879 53.943 53.050 0.023 0.000 0.857 83 N CB -0.055 38.498 38.487 0.110 0.000 0.997 83 N HN 0.376 nan 8.380 nan 0.000 0.426 84 L N 1.756 122.769 121.223 -0.351 0.000 2.012 84 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 84 L C 2.172 178.967 176.870 -0.126 0.000 1.073 84 L CA 1.849 56.435 54.840 -0.423 0.000 0.748 84 L CB -0.710 40.981 42.059 -0.613 0.000 0.891 84 L HN 0.069 nan 8.230 nan 0.000 0.431 85 K N -1.284 119.050 120.400 -0.110 0.000 2.009 85 K HA -0.217 4.101 4.320 -0.003 0.000 0.210 85 K C 2.115 178.713 176.600 -0.003 0.000 1.049 85 K CA 1.631 57.884 56.287 -0.057 0.000 0.929 85 K CB -0.139 32.327 32.500 -0.056 0.000 0.714 85 K HN 0.401 nan 8.250 nan 0.000 0.440 86 Q N -0.031 119.784 119.800 0.025 0.000 2.135 86 Q HA -0.163 4.176 4.340 -0.003 0.000 0.204 86 Q C 2.097 178.156 176.000 0.100 0.000 0.981 86 Q CA 1.674 57.515 55.803 0.063 0.000 0.856 86 Q CB -0.353 28.431 28.738 0.078 0.000 0.902 86 Q HN 0.455 nan 8.270 nan 0.000 0.425 87 A N 1.018 123.931 122.820 0.155 0.000 1.898 87 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 87 A C 2.186 179.839 177.584 0.114 0.000 1.181 87 A CA 1.204 53.363 52.037 0.204 0.000 0.620 87 A CB -0.408 18.860 19.000 0.447 0.000 0.819 87 A HN 0.233 nan 8.150 nan 0.000 0.442 88 R N -0.771 119.765 120.500 0.060 0.000 2.083 88 R HA -0.092 4.246 4.340 -0.003 0.000 0.237 88 R C 2.501 178.760 176.300 -0.068 0.000 1.137 88 R CA 1.585 57.665 56.100 -0.032 0.000 0.951 88 R CB -0.299 29.966 30.300 -0.060 0.000 0.851 88 R HN 0.449 nan 8.270 nan 0.000 0.434 89 R N -0.136 120.364 120.500 0.000 0.000 2.092 89 R HA -0.056 4.282 4.340 -0.003 0.000 0.231 89 R C 2.214 178.639 176.300 0.207 0.000 1.119 89 R CA 1.323 57.460 56.100 0.062 0.000 0.970 89 R CB -0.235 30.100 30.300 0.058 0.000 0.864 89 R HN 0.212 nan 8.270 nan 0.000 0.440 90 A N 0.229 123.138 122.820 0.148 0.000 1.929 90 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 90 A C 1.785 179.505 177.584 0.226 0.000 1.176 90 A CA 1.085 53.217 52.037 0.158 0.000 0.628 90 A CB 0.076 19.143 19.000 0.112 0.000 0.816 90 A HN 0.282 nan 8.150 nan 0.000 0.444 91 L N -2.802 118.533 121.223 0.187 0.000 2.186 91 L HA 0.334 4.672 4.340 -0.003 0.000 0.182 91 L C 1.634 178.446 176.870 -0.096 0.000 1.190 91 L CA 0.549 55.458 54.840 0.115 0.000 1.051 91 L CB -0.462 41.617 42.059 0.033 0.000 2.162 91 L HN 0.176 nan 8.230 nan 0.000 0.494 92 L N 1.005 122.145 121.223 -0.139 0.000 2.131 92 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 92 L C 1.618 178.311 176.870 -0.295 0.000 1.092 92 L CA 1.233 55.949 54.840 -0.206 0.000 0.759 92 L CB -0.811 41.198 42.059 -0.084 0.000 0.903 92 L HN 0.404 nan 8.230 nan 0.000 0.435 93 N N -0.817 117.629 118.700 -0.425 0.000 2.512 93 N HA -0.115 4.623 4.740 -0.003 0.000 0.183 93 N C 1.445 176.608 175.510 -0.578 0.000 1.073 93 N CA 0.875 53.613 53.050 -0.521 0.000 0.911 93 N CB -0.123 38.010 38.487 -0.590 0.000 0.964 93 N HN 0.500 nan 8.380 nan 0.000 0.447 94 H N -1.361 117.611 119.070 -0.163 0.000 2.705 94 H HA 0.229 4.783 4.556 -0.003 0.000 0.269 94 H C 0.701 175.883 175.328 -0.244 0.000 0.998 94 H CA -0.029 55.920 56.048 -0.164 0.000 1.193 94 H CB 0.596 30.278 29.762 -0.132 0.000 1.485 94 H HN -0.004 nan 8.280 nan 0.000 0.521 95 V N -1.151 118.573 119.914 -0.316 0.000 3.126 95 V HA 0.436 4.554 4.120 -0.003 0.000 0.314 95 V C -0.481 175.375 176.094 -0.396 0.000 1.138 95 V CA -1.092 60.886 62.300 -0.537 0.000 1.034 95 V CB 2.986 33.999 31.823 -1.349 0.000 1.075 95 V HN -0.142 nan 8.190 nan 0.000 0.442 96 D N 1.239 121.453 120.400 -0.311 0.000 2.970 96 D HA 0.416 5.054 4.640 -0.003 0.000 0.282 96 D C -0.191 176.074 176.300 -0.057 0.000 1.291 96 D CA -0.203 53.720 54.000 -0.127 0.000 0.967 96 D CB -0.412 40.367 40.800 -0.036 0.000 1.017 96 D HN 0.598 nan 8.370 nan 0.000 0.512 97 I N 2.098 122.604 120.570 -0.107 0.000 2.371 97 I HA 0.246 4.414 4.170 -0.003 0.000 0.290 97 I C -1.806 174.270 176.117 -0.068 0.000 1.028 97 I CA -2.058 59.223 61.300 -0.032 0.000 1.345 97 I CB 1.112 39.093 38.000 -0.033 0.000 1.407 97 I HN 0.073 nan 8.210 nan 0.000 0.501 98 P HA -0.039 nan 4.420 nan 0.000 0.264 98 P C 0.746 177.984 177.300 -0.104 0.000 1.193 98 P CA 0.076 63.130 63.100 -0.077 0.000 0.763 98 P CB 0.777 32.432 31.700 -0.075 0.000 0.810 99 S N 3.530 119.178 115.700 -0.086 0.000 2.400 99 S HA -0.197 4.271 4.470 -0.003 0.000 0.232 99 S C 1.417 175.946 174.600 -0.119 0.000 1.025 99 S CA 1.574 59.719 58.200 -0.092 0.000 0.993 99 S CB -0.991 62.169 63.200 -0.067 0.000 0.808 99 S HN 0.575 nan 8.310 nan 0.000 0.478 100 N N 0.784 119.426 118.700 -0.096 0.000 2.521 100 N HA -0.016 4.722 4.740 -0.003 0.000 0.188 100 N C 1.023 176.442 175.510 -0.150 0.000 1.146 100 N CA 0.440 53.441 53.050 -0.082 0.000 0.893 100 N CB -0.549 37.935 38.487 -0.006 0.000 0.975 100 N HN 0.665 nan 8.380 nan 0.000 0.451 101 Q N -0.331 119.319 119.800 -0.250 0.000 2.217 101 Q HA 0.281 4.619 4.340 -0.003 0.000 0.217 101 Q C -0.671 175.015 176.000 -0.523 0.000 0.844 101 Q CA -0.100 55.508 55.803 -0.325 0.000 0.957 101 Q CB 1.475 29.960 28.738 -0.421 0.000 1.127 101 Q HN 0.119 nan 8.270 nan 0.000 0.503 102 V N 2.106 121.699 119.914 -0.535 0.000 2.370 102 V HA 0.216 4.334 4.120 -0.003 0.000 0.283 102 V C -0.458 175.398 176.094 -0.398 0.000 1.023 102 V CA -0.673 61.423 62.300 -0.340 0.000 0.857 102 V CB 1.105 32.887 31.823 -0.069 0.000 0.985 102 V HN 0.260 nan 8.190 nan 0.000 0.443 103 H N 5.311 124.477 119.070 0.161 0.000 2.632 103 H HA 0.359 4.913 4.556 -0.003 0.000 0.258 103 H C -2.633 173.031 175.328 0.560 0.000 1.278 103 H CA -1.931 54.276 56.048 0.264 0.000 1.352 103 H CB 1.400 31.211 29.762 0.082 0.000 1.418 103 H HN 0.456 nan 8.280 nan 0.000 0.513 104 P HA 0.227 nan 4.420 nan 0.000 0.282 104 P C 0.289 177.601 177.300 0.019 0.000 1.259 104 P CA -0.670 62.393 63.100 -0.062 0.000 0.826 104 P CB 1.509 32.975 31.700 -0.389 0.000 1.064 105 M N 0.803 120.223 119.600 -0.299 0.000 2.227 105 M HA 0.453 4.931 4.480 -0.003 0.000 0.316 105 M C 0.817 177.069 176.300 -0.081 0.000 1.144 105 M CA -0.618 54.485 55.300 -0.328 0.000 1.121 105 M CB 0.665 32.984 32.600 -0.468 0.000 1.440 105 M HN 0.355 nan 8.290 nan 0.000 0.473 106 A N 1.293 124.162 122.820 0.081 0.000 2.466 106 A HA 0.579 4.897 4.320 -0.003 0.000 0.238 106 A C -0.091 177.584 177.584 0.152 0.000 1.074 106 A CA -0.291 51.871 52.037 0.208 0.000 0.774 106 A CB -0.033 19.243 19.000 0.460 0.000 1.015 106 A HN 0.871 nan 8.150 nan 0.000 0.498 107 A N 0.555 123.379 122.820 0.007 0.000 2.294 107 A HA 0.568 4.886 4.320 -0.003 0.000 0.330 107 A C 1.369 178.630 177.584 -0.538 0.000 1.133 107 A CA 0.167 52.075 52.037 -0.214 0.000 0.836 107 A CB 0.472 19.370 19.000 -0.169 0.000 1.190 107 A HN 1.847 nan 8.150 nan 0.000 0.492 108 S N 0.136 115.310 115.700 -0.876 0.000 2.423 108 S HA -0.145 4.323 4.470 -0.003 0.000 0.231 108 S C 0.679 175.019 174.600 -0.434 0.000 1.014 108 S CA 1.474 58.993 58.200 -1.134 0.000 0.965 108 S CB -0.378 62.377 63.200 -0.741 0.000 0.785 108 S HN 0.789 nan 8.310 nan 0.000 0.495 109 D N 1.305 121.541 120.400 -0.274 0.000 2.460 109 D HA 0.336 4.974 4.640 -0.003 0.000 0.229 109 D C 0.827 177.059 176.300 -0.113 0.000 1.170 109 D CA -0.040 53.872 54.000 -0.147 0.000 0.827 109 D CB -0.377 40.353 40.800 -0.116 0.000 0.973 109 D HN 0.424 nan 8.370 nan 0.000 0.496 110 G N 0.024 108.759 108.800 -0.108 0.000 2.630 110 G HA2 0.073 4.031 3.960 -0.003 0.000 0.223 110 G HA3 0.073 4.031 3.960 -0.003 0.000 0.223 110 G C 0.535 175.375 174.900 -0.100 0.000 1.434 110 G CA -0.372 44.684 45.100 -0.073 0.000 1.057 110 G HN -0.077 nan 8.290 nan 0.000 0.570 111 D N -0.586 119.678 120.400 -0.227 0.000 2.219 111 D HA -0.034 4.604 4.640 -0.003 0.000 0.205 111 D C 1.906 177.924 176.300 -0.470 0.000 0.970 111 D CA 1.006 54.722 54.000 -0.474 0.000 0.851 111 D CB -0.018 40.280 40.800 -0.837 0.000 0.943 111 D HN 0.290 nan 8.370 nan 0.000 0.488 112 F N -0.079 119.931 119.950 0.101 0.000 2.746 112 F HA 0.257 4.782 4.527 -0.003 0.000 0.297 112 F C 1.982 177.864 175.800 0.138 0.000 1.113 112 F CA 0.118 58.190 58.000 0.119 0.000 1.367 112 F CB 0.081 39.163 39.000 0.137 0.000 1.111 112 F HN -0.041 nan 8.300 nan 0.000 0.590 113 G N 1.187 110.145 108.800 0.262 0.000 2.596 113 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.295 113 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.295 113 G C 1.390 176.463 174.900 0.288 0.000 1.240 113 G CA 0.073 45.290 45.100 0.195 0.000 0.985 113 G HN 0.517 nan 8.290 nan 0.000 0.555 114 G N -0.147 108.766 108.800 0.188 0.000 2.625 114 G HA2 0.146 4.104 3.960 -0.003 0.000 0.214 114 G HA3 0.146 4.104 3.960 -0.003 0.000 0.214 114 G C 0.683 175.656 174.900 0.122 0.000 1.132 114 G CA 1.278 46.476 45.100 0.164 0.000 0.782 114 G HN 0.748 nan 8.290 nan 0.000 0.538 115 D N 0.645 121.129 120.400 0.140 0.000 2.517 115 D HA 0.131 4.769 4.640 -0.003 0.000 0.220 115 D C 1.519 177.801 176.300 -0.030 0.000 1.158 115 D CA -0.492 53.550 54.000 0.070 0.000 0.992 115 D CB 0.581 41.450 40.800 0.114 0.000 1.058 115 D HN -0.015 nan 8.370 nan 0.000 0.516 116 L N 3.045 124.175 121.223 -0.155 0.000 2.093 116 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 116 L C 1.308 178.004 176.870 -0.290 0.000 1.085 116 L CA 1.721 56.326 54.840 -0.392 0.000 0.755 116 L CB -0.180 41.642 42.059 -0.395 0.000 0.904 116 L HN 0.164 nan 8.230 nan 0.000 0.435 117 D N -0.088 120.205 120.400 -0.177 0.000 2.123 117 D HA -0.178 4.460 4.640 -0.003 0.000 0.196 117 D C 2.223 178.407 176.300 -0.195 0.000 0.992 117 D CA 1.578 55.490 54.000 -0.146 0.000 0.833 117 D CB -0.321 40.428 40.800 -0.085 0.000 0.954 117 D HN 0.461 nan 8.370 nan 0.000 0.455 118 A N 0.693 123.378 122.820 -0.224 0.000 1.969 118 A HA 0.045 4.363 4.320 -0.003 0.000 0.218 118 A C 2.262 179.353 177.584 -0.821 0.000 1.169 118 A CA 1.881 53.701 52.037 -0.360 0.000 0.635 118 A CB -0.673 18.220 19.000 -0.178 0.000 0.810 118 A HN 0.228 nan 8.150 nan 0.000 0.445 119 A N -0.129 122.204 122.820 -0.812 0.000 1.933 119 A HA 0.181 4.499 4.320 -0.003 0.000 0.218 119 A C 2.453 179.824 177.584 -0.354 0.000 1.175 119 A CA 1.970 53.545 52.037 -0.770 0.000 0.628 119 A CB -0.837 17.998 19.000 -0.275 0.000 0.814 119 A HN 0.965 nan 8.150 nan 0.000 0.444 120 A N -0.733 121.938 122.820 -0.248 0.000 1.897 120 A HA 0.086 4.404 4.320 -0.003 0.000 0.215 120 A C 2.088 179.649 177.584 -0.039 0.000 1.181 120 A CA 1.481 53.464 52.037 -0.090 0.000 0.620 120 A CB -0.568 18.382 19.000 -0.083 0.000 0.821 120 A HN 0.574 nan 8.150 nan 0.000 0.443 121 L N -0.015 121.139 121.223 -0.116 0.000 2.042 121 L HA -0.105 4.233 4.340 -0.003 0.000 0.210 121 L C 2.694 179.534 176.870 -0.051 0.000 1.076 121 L CA 2.139 56.934 54.840 -0.075 0.000 0.749 121 L CB -0.707 41.296 42.059 -0.094 0.000 0.893 121 L HN 0.355 nan 8.230 nan 0.000 0.432 122 A N -1.527 121.219 122.820 -0.123 0.000 1.908 122 A HA -0.309 4.009 4.320 -0.003 0.000 0.218 122 A C 2.295 179.946 177.584 0.112 0.000 1.181 122 A CA 1.957 53.992 52.037 -0.003 0.000 0.627 122 A CB -1.227 17.766 19.000 -0.012 0.000 0.818 122 A HN 0.589 nan 8.150 nan 0.000 0.445 123 Y N 0.357 120.659 120.300 0.004 0.000 2.274 123 Y HA -0.162 4.387 4.550 -0.003 0.000 0.290 123 Y C 2.344 178.284 175.900 0.067 0.000 1.145 123 Y CA 1.948 60.091 58.100 0.073 0.000 1.203 123 Y CB -0.276 38.236 38.460 0.086 0.000 0.984 123 Y HN 0.559 nan 8.280 nan 0.000 0.533 124 E N -0.591 119.656 120.200 0.079 0.000 2.077 124 E HA -0.256 4.092 4.350 -0.003 0.000 0.193 124 E C 2.055 178.626 176.600 -0.047 0.000 0.989 124 E CA 1.599 58.002 56.400 0.004 0.000 0.800 124 E CB 0.004 29.717 29.700 0.022 0.000 0.746 124 E HN 0.380 nan 8.360 nan 0.000 0.452 125 Q N 0.089 119.875 119.800 -0.024 0.000 2.084 125 Q HA -0.129 4.209 4.340 -0.003 0.000 0.202 125 Q C 2.441 178.411 176.000 -0.050 0.000 0.978 125 Q CA 1.328 57.117 55.803 -0.023 0.000 0.844 125 Q CB -0.693 28.053 28.738 0.013 0.000 0.898 125 Q HN 0.282 nan 8.270 nan 0.000 0.426 126 V N 1.371 121.239 119.914 -0.076 0.000 2.332 126 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 126 V C 2.438 178.424 176.094 -0.179 0.000 1.055 126 V CA 1.515 63.742 62.300 -0.122 0.000 1.038 126 V CB -0.669 31.063 31.823 -0.152 0.000 0.651 126 V HN 0.264 nan 8.190 nan 0.000 0.450 127 L N -0.131 120.947 121.223 -0.242 0.000 2.046 127 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 127 L C 2.765 179.532 176.870 -0.171 0.000 1.077 127 L CA 1.578 56.286 54.840 -0.221 0.000 0.747 127 L CB -0.889 41.053 42.059 -0.196 0.000 0.896 127 L HN 0.367 nan 8.230 nan 0.000 0.432 128 A N 0.243 122.989 122.820 -0.123 0.000 1.877 128 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 128 A C 2.529 180.063 177.584 -0.084 0.000 1.186 128 A CA 1.798 53.777 52.037 -0.097 0.000 0.620 128 A CB -0.739 18.223 19.000 -0.064 0.000 0.822 128 A HN 0.405 nan 8.150 nan 0.000 0.443 129 A N -0.713 122.066 122.820 -0.068 0.000 1.972 129 A HA -0.046 4.272 4.320 -0.003 0.000 0.219 129 A C 2.277 179.831 177.584 -0.050 0.000 1.169 129 A CA 1.994 54.004 52.037 -0.044 0.000 0.635 129 A CB -0.598 18.389 19.000 -0.021 0.000 0.810 129 A HN 0.456 nan 8.150 nan 0.000 0.446 130 S N -0.581 115.073 115.700 -0.076 0.000 2.528 130 S HA 0.423 4.891 4.470 -0.003 0.000 0.219 130 S C 1.015 175.546 174.600 -0.115 0.000 0.985 130 S CA 0.251 58.415 58.200 -0.060 0.000 0.914 130 S CB -0.222 62.979 63.200 0.001 0.000 0.776 130 S HN 0.747 nan 8.310 nan 0.000 0.526 131 A N 1.670 124.401 122.820 -0.147 0.000 2.351 131 A HA 0.723 5.042 4.320 -0.003 0.000 0.257 131 A C 0.568 178.077 177.584 -0.125 0.000 1.087 131 A CA -0.367 51.564 52.037 -0.178 0.000 0.798 131 A CB -0.026 18.865 19.000 -0.182 0.000 1.033 131 A HN 0.434 nan 8.150 nan 0.000 0.488 132 A N 2.283 125.026 122.820 -0.130 0.000 2.520 132 A HA 0.477 4.795 4.320 -0.003 0.000 0.235 132 A C -2.175 175.363 177.584 -0.078 0.000 1.065 132 A CA -0.800 51.180 52.037 -0.094 0.000 0.764 132 A CB -0.883 18.060 19.000 -0.094 0.000 1.002 132 A HN 0.627 nan 8.150 nan 0.000 0.502 133 P HA 0.174 nan 4.420 nan 0.000 0.261 133 P C 1.129 178.400 177.300 -0.049 0.000 1.173 133 P CA 2.042 65.114 63.100 -0.047 0.000 0.760 133 P CB 0.422 32.100 31.700 -0.036 0.000 0.783 134 G N 2.063 110.835 108.800 -0.046 0.000 2.268 134 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.240 134 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.240 134 G C -0.011 174.857 174.900 -0.055 0.000 1.010 134 G CA -0.180 44.894 45.100 -0.044 0.000 0.618 134 G HN 0.519 nan 8.290 nan 0.000 0.516 135 D N 1.104 121.461 120.400 -0.072 0.000 2.264 135 D HA 0.496 5.134 4.640 -0.003 0.000 0.249 135 D C -0.837 175.406 176.300 -0.094 0.000 1.070 135 D CA -1.350 52.596 54.000 -0.090 0.000 0.912 135 D CB 1.617 42.345 40.800 -0.121 0.000 1.193 135 D HN 0.151 nan 8.370 nan 0.000 0.427 136 P HA 0.179 nan 4.420 nan 0.000 0.240 136 P C -0.552 176.680 177.300 -0.114 0.000 1.190 136 P CA 0.294 63.345 63.100 -0.082 0.000 0.781 136 P CB 0.753 32.419 31.700 -0.057 0.000 0.931 137 A N -0.846 121.868 122.820 -0.176 0.000 2.586 137 A HA 0.624 4.942 4.320 -0.003 0.000 0.291 137 A C -3.194 174.117 177.584 -0.455 0.000 1.062 137 A CA -1.442 50.428 52.037 -0.279 0.000 0.666 137 A CB 0.374 19.252 19.000 -0.204 0.000 1.281 137 A HN -0.263 nan 8.150 nan 0.000 0.421 138 P HA 0.162 nan 4.420 nan 0.000 0.270 138 P C -0.741 175.956 177.300 -1.005 0.000 1.223 138 P CA -0.122 62.483 63.100 -0.824 0.000 0.785 138 P CB 0.335 31.432 31.700 -1.005 0.000 0.923 139 N N 1.981 120.321 118.700 -0.599 0.000 2.663 139 N HA 0.172 4.910 4.740 -0.003 0.000 0.250 139 N C -0.513 174.789 175.510 -0.347 0.000 1.129 139 N CA -0.046 52.752 53.050 -0.420 0.000 0.995 139 N CB -0.765 37.592 38.487 -0.218 0.000 1.324 139 N HN 0.258 nan 8.380 nan 0.000 0.512 140 F N 0.669 120.537 119.950 -0.137 0.000 2.563 140 F HA 0.015 4.541 4.527 -0.002 0.000 0.363 140 F C 1.910 177.652 175.800 -0.096 0.000 1.123 140 F CA -0.117 57.802 58.000 -0.134 0.000 1.307 140 F CB 0.674 39.580 39.000 -0.157 0.000 1.115 140 F HN 0.293 nan 8.300 nan 0.000 0.592 141 D N 1.205 121.664 120.400 0.098 0.000 2.084 141 D HA -0.053 4.585 4.640 -0.003 0.000 0.196 141 D C 0.181 176.447 176.300 -0.057 0.000 0.985 141 D CA 1.571 55.577 54.000 0.011 0.000 0.826 141 D CB 0.152 40.947 40.800 -0.008 0.000 0.978 141 D HN 0.125 nan 8.370 nan 0.000 0.456 142 V N 0.669 120.502 119.914 -0.135 0.000 2.623 142 V HA 0.143 4.261 4.120 -0.003 0.000 0.304 142 V C -0.581 175.356 176.094 -0.262 0.000 1.054 142 V CA -0.884 61.206 62.300 -0.349 0.000 0.882 142 V CB 2.489 33.861 31.823 -0.752 0.000 1.002 142 V HN 0.188 nan 8.190 nan 0.000 0.424 143 H N 5.401 124.281 119.070 -0.317 0.000 2.597 143 H HA 0.556 5.110 4.556 -0.004 0.000 0.303 143 H C -0.735 174.416 175.328 -0.296 0.000 1.057 143 H CA -0.505 55.360 56.048 -0.305 0.000 1.261 143 H CB 1.099 30.716 29.762 -0.242 0.000 1.397 143 H HN 0.562 nan 8.280 nan 0.000 0.461 144 L N 6.081 127.286 121.223 -0.030 0.000 2.397 144 L HA 0.307 4.645 4.340 -0.003 0.000 0.271 144 L C -0.127 176.797 176.870 0.089 0.000 1.148 144 L CA -0.266 54.564 54.840 -0.016 0.000 0.825 144 L CB 0.692 42.696 42.059 -0.091 0.000 1.117 144 L HN 0.414 nan 8.230 nan 0.000 0.456 145 L N 1.607 122.830 121.223 0.001 0.000 2.472 145 L HA 0.619 4.957 4.340 -0.003 0.000 0.260 145 L C 0.172 176.999 176.870 -0.072 0.000 0.963 145 L CA -0.551 54.252 54.840 -0.062 0.000 0.829 145 L CB 2.108 44.055 42.059 -0.187 0.000 1.348 145 L HN 0.662 nan 8.230 nan 0.000 0.408 146 G N 1.486 110.239 108.800 -0.079 0.000 2.531 146 G HA2 0.754 4.712 3.960 -0.003 0.000 0.313 146 G HA3 0.754 4.712 3.960 -0.003 0.000 0.313 146 G C -1.124 173.674 174.900 -0.169 0.000 1.238 146 G CA -0.491 44.556 45.100 -0.088 0.000 0.994 146 G HN 0.495 nan 8.290 nan 0.000 0.493 147 M N 0.458 119.967 119.600 -0.152 0.000 2.324 147 M HA 0.491 4.969 4.480 -0.003 0.000 0.288 147 M C 0.229 176.418 176.300 -0.184 0.000 1.097 147 M CA -0.586 54.589 55.300 -0.208 0.000 0.928 147 M CB 1.751 34.317 32.600 -0.058 0.000 1.648 147 M HN 0.748 nan 8.290 nan 0.000 0.460 148 G N 3.430 112.027 108.800 -0.337 0.000 2.634 148 G HA2 0.391 4.349 3.960 -0.003 0.000 0.255 148 G HA3 0.391 4.349 3.960 -0.003 0.000 0.255 148 G C -2.093 172.854 174.900 0.078 0.000 1.205 148 G CA -1.044 44.039 45.100 -0.027 0.000 0.884 148 G HN 0.570 nan 8.290 nan 0.000 0.549 149 P HA -0.105 nan 4.420 nan 0.000 0.221 149 P C 1.166 178.536 177.300 0.116 0.000 1.145 149 P CA 1.161 64.326 63.100 0.108 0.000 0.795 149 P CB 0.288 32.053 31.700 0.107 0.000 0.775 150 E N -0.383 119.914 120.200 0.162 0.000 2.463 150 E HA 0.097 4.445 4.350 -0.003 0.000 0.193 150 E C 1.216 177.893 176.600 0.130 0.000 1.041 150 E CA 0.600 57.094 56.400 0.156 0.000 0.879 150 E CB -1.004 28.819 29.700 0.205 0.000 0.997 150 E HN 0.232 nan 8.360 nan 0.000 0.478 151 G N 2.297 111.156 108.800 0.098 0.000 2.157 151 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.248 151 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.248 151 G C 0.208 175.102 174.900 -0.010 0.000 0.979 151 G CA 0.317 45.450 45.100 0.056 0.000 0.650 151 G HN 0.767 nan 8.290 nan 0.000 0.529 152 H N 1.082 120.085 119.070 -0.112 0.000 2.732 152 H HA 0.558 5.112 4.556 -0.003 0.000 0.351 152 H C 0.316 175.489 175.328 -0.259 0.000 1.090 152 H CA 0.449 56.313 56.048 -0.306 0.000 1.431 152 H CB 1.193 30.489 29.762 -0.776 0.000 1.447 152 H HN 0.663 nan 8.280 nan 0.000 0.582 153 I N 0.301 120.677 120.570 -0.325 0.000 2.892 153 I HA 0.343 4.511 4.170 -0.003 0.000 0.306 153 I C 0.040 176.060 176.117 -0.163 0.000 1.078 153 I CA -0.872 60.248 61.300 -0.301 0.000 1.032 153 I CB 1.330 39.187 38.000 -0.238 0.000 1.229 153 I HN 0.756 nan 8.210 nan 0.000 0.435 154 N N 2.639 121.280 118.700 -0.098 0.000 1.127 154 N HA -0.277 4.461 4.740 -0.003 0.000 0.124 154 N C 0.481 176.025 175.510 0.058 0.000 0.690 154 N CA 2.061 55.120 53.050 0.015 0.000 0.874 154 N CB -1.153 37.359 38.487 0.041 0.000 1.192 154 N HN 0.796 nan 8.380 nan 0.000 0.573 155 S N 0.501 116.246 115.700 0.075 0.000 2.484 155 S HA 0.433 4.901 4.470 -0.003 0.000 0.242 155 S C -0.204 174.438 174.600 0.071 0.000 1.158 155 S CA -0.330 57.936 58.200 0.110 0.000 1.162 155 S CB -0.118 63.220 63.200 0.230 0.000 0.850 155 S HN 0.238 nan 8.310 nan 0.000 0.477 156 L N 2.110 123.294 121.223 -0.064 0.000 2.270 156 L HA 0.516 4.854 4.340 -0.003 0.000 0.286 156 L C -0.641 176.159 176.870 -0.116 0.000 1.059 156 L CA -0.344 54.486 54.840 -0.018 0.000 0.839 156 L CB 0.048 42.094 42.059 -0.021 0.000 1.221 156 L HN 0.227 nan 8.230 nan 0.000 0.431 157 F N 3.217 123.202 119.950 0.058 0.000 2.403 157 F HA 0.455 4.980 4.527 -0.003 0.000 0.326 157 F C -1.732 174.093 175.800 0.041 0.000 1.081 157 F CA -2.439 55.591 58.000 0.051 0.000 1.041 157 F CB 0.581 39.571 39.000 -0.017 0.000 1.234 157 F HN 0.262 nan 8.300 nan 0.000 0.503 158 P HA -0.073 nan 4.420 nan 0.000 0.263 158 P C -0.412 176.969 177.300 0.135 0.000 1.175 158 P CA 0.947 64.087 63.100 0.066 0.000 0.761 158 P CB 0.038 31.829 31.700 0.151 0.000 0.794 159 H N -1.370 117.752 119.070 0.085 0.000 3.047 159 H HA -0.149 4.405 4.556 -0.003 0.000 0.263 159 H C 0.281 175.646 175.328 0.062 0.000 1.168 159 H CA 1.081 57.167 56.048 0.063 0.000 1.152 159 H CB -1.913 27.880 29.762 0.051 0.000 1.278 159 H HN 0.561 nan 8.280 nan 0.000 0.339 160 S N -0.066 115.722 115.700 0.146 0.000 2.616 160 S HA 0.400 4.868 4.470 -0.003 0.000 0.277 160 S C -1.415 173.236 174.600 0.085 0.000 1.234 160 S CA -1.137 57.137 58.200 0.123 0.000 1.028 160 S CB 2.894 66.189 63.200 0.159 0.000 0.988 160 S HN -0.212 nan 8.310 nan 0.000 0.522 161 P HA -0.050 nan 4.420 nan 0.000 0.218 161 P C 1.442 178.770 177.300 0.047 0.000 1.148 161 P CA 1.716 64.845 63.100 0.048 0.000 0.822 161 P CB -0.197 31.523 31.700 0.034 0.000 0.784 162 A N -0.612 122.244 122.820 0.060 0.000 1.873 162 A HA -0.129 4.189 4.320 -0.003 0.000 0.215 162 A C 2.391 180.005 177.584 0.049 0.000 1.186 162 A CA 1.607 53.679 52.037 0.058 0.000 0.616 162 A CB -1.606 17.443 19.000 0.081 0.000 0.823 162 A HN 0.133 nan 8.150 nan 0.000 0.442 163 V N -0.261 119.685 119.914 0.053 0.000 2.626 163 V HA -0.110 4.008 4.120 -0.003 0.000 0.252 163 V C 2.017 178.123 176.094 0.019 0.000 1.067 163 V CA 1.379 63.696 62.300 0.029 0.000 1.081 163 V CB -0.354 31.482 31.823 0.021 0.000 0.686 163 V HN 0.448 nan 8.190 nan 0.000 0.468 164 L N 0.069 121.309 121.223 0.028 0.000 2.492 164 L HA 0.186 4.524 4.340 -0.003 0.000 0.223 164 L C 1.169 178.051 176.870 0.020 0.000 1.132 164 L CA 0.703 55.557 54.840 0.023 0.000 0.850 164 L CB -1.155 40.922 42.059 0.031 0.000 0.966 164 L HN 0.431 nan 8.230 nan 0.000 0.454 165 E N -0.176 120.037 120.200 0.022 0.000 2.415 165 E HA -0.046 4.302 4.350 -0.003 0.000 0.263 165 E C 1.104 177.713 176.600 0.016 0.000 0.995 165 E CA 0.594 57.006 56.400 0.019 0.000 0.915 165 E CB 0.674 30.388 29.700 0.023 0.000 0.951 165 E HN 0.217 nan 8.360 nan 0.000 0.449 166 S N 1.442 117.149 115.700 0.012 0.000 2.578 166 S HA 0.133 4.601 4.470 -0.003 0.000 0.228 166 S C 0.915 175.520 174.600 0.007 0.000 1.022 166 S CA 0.208 58.413 58.200 0.009 0.000 0.967 166 S CB 0.536 63.741 63.200 0.008 0.000 0.914 166 S HN 0.444 nan 8.310 nan 0.000 0.515 167 T N 0.982 115.541 114.554 0.008 0.000 3.174 167 T HA 0.338 4.686 4.350 -0.003 0.000 0.252 167 T C 0.466 175.170 174.700 0.007 0.000 0.984 167 T CA -0.267 61.836 62.100 0.005 0.000 1.113 167 T CB 0.134 69.003 68.868 0.002 0.000 1.088 167 T HN 0.121 nan 8.240 nan 0.000 0.442 168 R N 1.865 122.371 120.500 0.011 0.000 2.698 168 R HA 0.161 4.499 4.340 -0.003 0.000 0.266 168 R C 1.099 177.415 176.300 0.027 0.000 1.026 168 R CA 0.222 56.331 56.100 0.015 0.000 1.102 168 R CB 0.291 30.601 30.300 0.016 0.000 0.978 168 R HN 0.291 nan 8.270 nan 0.000 0.436 169 M N 0.915 120.535 119.600 0.034 0.000 2.435 169 M HA 0.075 4.553 4.480 -0.003 0.000 0.265 169 M C 0.319 176.675 176.300 0.094 0.000 1.104 169 M CA 0.924 56.260 55.300 0.060 0.000 1.140 169 M CB 0.186 32.815 32.600 0.049 0.000 1.372 169 M HN 0.177 nan 8.290 nan 0.000 0.456 170 V N 0.907 120.874 119.914 0.087 0.000 2.760 170 V HA 0.621 4.739 4.120 -0.003 0.000 0.309 170 V C -0.442 175.687 176.094 0.058 0.000 1.077 170 V CA -1.247 61.119 62.300 0.111 0.000 0.910 170 V CB 2.155 34.091 31.823 0.188 0.000 1.008 170 V HN 0.103 nan 8.190 nan 0.000 0.424 171 V N 0.793 120.732 119.914 0.043 0.000 3.078 171 V HA 1.036 5.154 4.120 -0.003 0.000 0.311 171 V C 0.122 176.209 176.094 -0.012 0.000 1.138 171 V CA -0.864 61.443 62.300 0.010 0.000 1.007 171 V CB 1.843 33.676 31.823 0.016 0.000 1.045 171 V HN 1.335 nan 8.190 nan 0.000 0.432 172 A N 1.922 124.713 122.820 -0.047 0.000 2.388 172 A HA 0.703 5.021 4.320 -0.003 0.000 0.257 172 A C -0.187 177.375 177.584 -0.037 0.000 1.095 172 A CA -0.335 51.653 52.037 -0.081 0.000 0.791 172 A CB 0.683 19.609 19.000 -0.124 0.000 1.029 172 A HN 1.508 nan 8.150 nan 0.000 0.489 173 V N 3.373 123.269 119.914 -0.030 0.000 2.326 173 V HA 0.200 4.318 4.120 -0.003 0.000 0.281 173 V C -0.218 175.863 176.094 -0.021 0.000 1.015 173 V CA -0.438 61.866 62.300 0.006 0.000 0.823 173 V CB 1.171 33.036 31.823 0.070 0.000 1.009 173 V HN 0.997 nan 8.190 nan 0.000 0.436 174 D N 2.688 123.071 120.400 -0.029 0.000 2.305 174 D HA -0.028 4.610 4.640 -0.003 0.000 0.206 174 D C 0.744 177.023 176.300 -0.034 0.000 0.974 174 D CA 0.665 54.645 54.000 -0.032 0.000 0.871 174 D CB 0.474 41.256 40.800 -0.030 0.000 0.947 174 D HN 0.776 nan 8.370 nan 0.000 0.516 175 D N -0.233 120.137 120.400 -0.050 0.000 2.650 175 D HA -0.003 4.635 4.640 -0.003 0.000 0.265 175 D C 0.052 176.258 176.300 -0.156 0.000 1.339 175 D CA -0.399 53.555 54.000 -0.077 0.000 0.816 175 D CB -0.316 40.450 40.800 -0.057 0.000 1.091 175 D HN -0.237 nan 8.370 nan 0.000 0.483 176 S N 2.084 117.666 115.700 -0.196 0.000 2.544 176 S HA 0.094 4.562 4.470 -0.003 0.000 0.290 176 S C -0.890 173.434 174.600 -0.459 0.000 1.276 176 S CA -0.702 57.234 58.200 -0.441 0.000 1.075 176 S CB 0.960 63.953 63.200 -0.345 0.000 0.849 176 S HN 0.051 nan 8.310 nan 0.000 0.494 177 P HA -0.030 nan 4.420 nan 0.000 0.226 177 P C -0.047 177.077 177.300 -0.293 0.000 1.153 177 P CA 0.899 63.765 63.100 -0.389 0.000 0.777 177 P CB 0.112 31.591 31.700 -0.368 0.000 0.794 178 K N 1.158 121.337 120.400 -0.368 0.000 2.244 178 K HA 0.362 4.680 4.320 -0.003 0.000 0.260 178 K C -2.567 173.977 176.600 -0.094 0.000 0.951 178 K CA -2.831 53.370 56.287 -0.144 0.000 0.826 178 K CB 1.906 34.389 32.500 -0.028 0.000 1.108 178 K HN -0.171 nan 8.250 nan 0.000 0.433 179 P HA 0.082 nan 4.420 nan 0.000 0.269 179 P C -2.561 174.752 177.300 0.023 0.000 1.215 179 P CA -0.959 62.133 63.100 -0.013 0.000 0.780 179 P CB -0.080 31.619 31.700 -0.003 0.000 0.898 180 P HA 0.201 nan 4.420 nan 0.000 0.276 180 P C -1.962 175.343 177.300 0.009 0.000 1.244 180 P CA -1.823 61.289 63.100 0.020 0.000 0.801 180 P CB -0.054 31.666 31.700 0.035 0.000 1.006 181 P HA -0.026 nan 4.420 nan 0.000 0.222 181 P C 0.202 177.500 177.300 -0.003 0.000 1.153 181 P CA 1.206 64.289 63.100 -0.028 0.000 0.798 181 P CB 0.539 32.225 31.700 -0.024 0.000 0.796 182 R N 0.563 121.092 120.500 0.048 0.000 2.294 182 R HA 0.540 4.878 4.340 -0.003 0.000 0.319 182 R C 0.091 176.455 176.300 0.107 0.000 0.984 182 R CA -0.395 55.747 56.100 0.071 0.000 0.861 182 R CB 1.539 31.921 30.300 0.136 0.000 1.104 182 R HN 0.049 nan 8.270 nan 0.000 0.451 183 R N 1.940 122.476 120.500 0.060 0.000 2.774 183 R HA 0.526 4.864 4.340 -0.003 0.000 0.272 183 R C -0.769 175.537 176.300 0.010 0.000 1.000 183 R CA -0.680 55.467 56.100 0.078 0.000 0.906 183 R CB 1.962 32.331 30.300 0.115 0.000 1.227 183 R HN 0.431 nan 8.270 nan 0.000 0.468 184 I N 0.161 120.737 120.570 0.009 0.000 2.441 184 I HA 0.476 4.644 4.170 -0.003 0.000 0.295 184 I C -0.292 175.831 176.117 0.011 0.000 0.994 184 I CA -0.540 60.741 61.300 -0.031 0.000 1.144 184 I CB 2.302 40.256 38.000 -0.077 0.000 1.314 184 I HN 0.433 nan 8.210 nan 0.000 0.445 185 T N 6.306 120.880 114.554 0.033 0.000 2.933 185 T HA 0.513 4.861 4.350 -0.003 0.000 0.305 185 T C -0.630 174.127 174.700 0.095 0.000 1.092 185 T CA -0.557 61.585 62.100 0.070 0.000 1.008 185 T CB 1.003 69.920 68.868 0.081 0.000 1.102 185 T HN 0.302 nan 8.240 nan 0.000 0.469 186 L N 4.226 125.525 121.223 0.126 0.000 2.439 186 L HA 0.379 4.717 4.340 -0.003 0.000 0.269 186 L C 1.462 178.389 176.870 0.095 0.000 1.179 186 L CA -0.554 54.372 54.840 0.143 0.000 0.828 186 L CB 0.877 43.048 42.059 0.187 0.000 1.106 186 L HN 0.828 nan 8.230 nan 0.000 0.467 187 T N -1.198 113.404 114.554 0.081 0.000 2.884 187 T HA 0.367 4.715 4.350 -0.003 0.000 0.277 187 T C 1.317 176.033 174.700 0.027 0.000 0.976 187 T CA -0.875 61.254 62.100 0.047 0.000 0.956 187 T CB 1.124 70.019 68.868 0.044 0.000 1.113 187 T HN 0.446 nan 8.240 nan 0.000 0.554 188 L N 0.499 121.727 121.223 0.008 0.000 2.046 188 L HA 0.021 4.359 4.340 -0.003 0.000 0.208 188 L C -0.526 176.347 176.870 0.005 0.000 1.077 188 L CA 1.224 56.059 54.840 -0.010 0.000 0.747 188 L CB -1.646 40.406 42.059 -0.012 0.000 0.896 188 L HN 0.509 nan 8.230 nan 0.000 0.432 189 P HA -0.203 nan 4.420 nan 0.000 0.216 189 P C 1.459 178.786 177.300 0.045 0.000 1.153 189 P CA 1.909 65.022 63.100 0.022 0.000 0.858 189 P CB -0.004 31.707 31.700 0.018 0.000 0.789 190 A N -0.691 122.174 122.820 0.075 0.000 1.873 190 A HA -0.164 4.154 4.320 -0.003 0.000 0.215 190 A C 2.206 179.917 177.584 0.211 0.000 1.186 190 A CA 1.434 53.564 52.037 0.155 0.000 0.616 190 A CB -1.602 17.508 19.000 0.183 0.000 0.823 190 A HN 0.107 nan 8.150 nan 0.000 0.442 191 I N -0.508 120.128 120.570 0.110 0.000 2.264 191 I HA -0.319 3.849 4.170 -0.003 0.000 0.248 191 I C 2.523 178.669 176.117 0.048 0.000 1.111 191 I CA 1.561 62.877 61.300 0.025 0.000 1.382 191 I CB -0.431 37.451 38.000 -0.197 0.000 1.060 191 I HN 0.421 nan 8.210 nan 0.000 0.418 192 Q N 0.211 120.031 119.800 0.032 0.000 2.488 192 Q HA -0.046 4.292 4.340 -0.003 0.000 0.211 192 Q C 2.056 178.075 176.000 0.032 0.000 0.967 192 Q CA 0.453 56.268 55.803 0.021 0.000 0.926 192 Q CB 0.053 28.795 28.738 0.007 0.000 0.992 192 Q HN 0.455 nan 8.270 nan 0.000 0.506 193 R N 0.085 120.619 120.500 0.057 0.000 2.236 193 R HA 0.064 4.402 4.340 -0.003 0.000 0.208 193 R C 0.425 176.741 176.300 0.028 0.000 1.036 193 R CA 0.143 56.246 56.100 0.006 0.000 1.001 193 R CB 0.195 30.456 30.300 -0.065 0.000 0.896 193 R HN 0.035 nan 8.270 nan 0.000 0.464 194 S N 0.920 116.706 115.700 0.143 0.000 2.562 194 S HA 0.109 4.577 4.470 -0.003 0.000 0.281 194 S C 1.049 175.690 174.600 0.068 0.000 1.333 194 S CA -0.300 57.999 58.200 0.165 0.000 1.052 194 S CB 1.449 64.774 63.200 0.208 0.000 0.884 194 S HN 0.239 nan 8.310 nan 0.000 0.506 195 R N 1.603 122.131 120.500 0.047 0.000 2.080 195 R HA -0.072 4.267 4.340 -0.003 0.000 0.236 195 R C 0.191 176.528 176.300 0.062 0.000 1.137 195 R CA 1.212 57.334 56.100 0.038 0.000 0.943 195 R CB 0.022 30.339 30.300 0.028 0.000 0.846 195 R HN 0.685 nan 8.270 nan 0.000 0.431 196 E N 0.151 120.386 120.200 0.059 0.000 2.248 196 E HA 0.345 4.693 4.350 -0.003 0.000 0.267 196 E C -1.439 175.183 176.600 0.036 0.000 0.877 196 E CA -0.573 55.892 56.400 0.107 0.000 0.759 196 E CB 3.030 32.849 29.700 0.197 0.000 1.182 196 E HN -0.161 nan 8.360 nan 0.000 0.418 197 V N 2.773 122.751 119.914 0.108 0.000 2.409 197 V HA 0.354 4.472 4.120 -0.003 0.000 0.291 197 V C -1.142 175.083 176.094 0.217 0.000 1.020 197 V CA -0.824 61.495 62.300 0.031 0.000 0.848 197 V CB 0.785 32.557 31.823 -0.086 0.000 0.990 197 V HN 0.587 nan 8.190 nan 0.000 0.430 198 W N 5.358 126.569 121.300 -0.148 0.000 2.532 198 W HA 0.731 5.389 4.660 -0.004 0.000 0.321 198 W C -0.895 175.487 176.519 -0.229 0.000 1.037 198 W CA -1.698 55.547 57.345 -0.167 0.000 1.220 198 W CB 1.180 30.587 29.460 -0.088 0.000 1.361 198 W HN 0.294 nan 8.180 nan 0.000 0.468 199 L N 4.404 125.550 121.223 -0.128 0.000 2.282 199 L HA 0.428 4.766 4.340 -0.003 0.000 0.288 199 L C -0.269 176.577 176.870 -0.040 0.000 1.033 199 L CA -0.624 54.082 54.840 -0.224 0.000 0.807 199 L CB 0.676 42.340 42.059 -0.659 0.000 1.209 199 L HN 0.084 nan 8.230 nan 0.000 0.423 200 L N 5.295 126.520 121.223 0.004 0.000 2.297 200 L HA 0.488 4.826 4.340 -0.003 0.000 0.277 200 L C -0.579 176.322 176.870 0.053 0.000 1.040 200 L CA -0.007 54.860 54.840 0.045 0.000 0.867 200 L CB 1.148 43.231 42.059 0.039 0.000 1.244 200 L HN 0.251 nan 8.230 nan 0.000 0.433 201 V N 1.695 121.671 119.914 0.104 0.000 2.407 201 V HA 0.752 4.870 4.120 -0.003 0.000 0.291 201 V C -0.170 175.992 176.094 0.113 0.000 1.018 201 V CA -0.456 61.914 62.300 0.117 0.000 0.842 201 V CB 1.751 33.691 31.823 0.194 0.000 0.996 201 V HN 0.728 nan 8.190 nan 0.000 0.426 202 S N 2.615 118.365 115.700 0.083 0.000 2.548 202 S HA 1.007 5.475 4.470 -0.003 0.000 0.286 202 S C -0.220 174.417 174.600 0.062 0.000 1.098 202 S CA -0.254 57.991 58.200 0.075 0.000 0.930 202 S CB 2.101 65.339 63.200 0.064 0.000 1.070 202 S HN 2.201 nan 8.310 nan 0.000 0.480 203 G N 2.109 110.943 108.800 0.056 0.000 2.576 203 G HA2 0.110 4.068 3.960 -0.003 0.000 0.686 203 G HA3 0.110 4.068 3.960 -0.003 0.000 0.686 203 G C -2.504 172.422 174.900 0.043 0.000 1.242 203 G CA -0.328 44.801 45.100 0.047 0.000 0.819 203 G HN 0.552 nan 8.290 nan 0.000 0.655 204 P HA -0.017 nan 4.420 nan 0.000 0.221 204 P C 1.843 179.162 177.300 0.033 0.000 1.150 204 P CA 1.741 64.859 63.100 0.030 0.000 0.800 204 P CB -0.019 31.697 31.700 0.026 0.000 0.787 205 G N 0.477 109.301 108.800 0.040 0.000 2.534 205 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.217 205 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.217 205 G C 1.485 176.416 174.900 0.051 0.000 1.128 205 G CA 0.341 45.469 45.100 0.046 0.000 0.784 205 G HN 0.242 nan 8.290 nan 0.000 0.542 206 K N 0.449 120.879 120.400 0.051 0.000 2.354 206 K HA 0.339 4.657 4.320 -0.003 0.000 0.194 206 K C 2.522 179.148 176.600 0.044 0.000 1.038 206 K CA 0.615 56.937 56.287 0.058 0.000 1.052 206 K CB 0.258 32.801 32.500 0.071 0.000 0.861 206 K HN 0.188 nan 8.250 nan 0.000 0.535 207 A N 2.543 125.380 122.820 0.029 0.000 1.883 207 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 207 A C 1.811 179.389 177.584 -0.010 0.000 1.186 207 A CA 1.871 53.911 52.037 0.005 0.000 0.624 207 A CB -0.345 18.657 19.000 0.003 0.000 0.822 207 A HN 0.230 nan 8.150 nan 0.000 0.444 208 D N -0.107 120.295 120.400 0.003 0.000 2.097 208 D HA -0.072 4.566 4.640 -0.003 0.000 0.195 208 D C 2.302 178.599 176.300 -0.004 0.000 0.989 208 D CA 1.486 55.485 54.000 -0.002 0.000 0.827 208 D CB -0.280 40.528 40.800 0.013 0.000 0.966 208 D HN 0.451 nan 8.370 nan 0.000 0.456 209 A N 1.118 123.949 122.820 0.018 0.000 1.902 209 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 209 A C 2.590 180.175 177.584 0.001 0.000 1.181 209 A CA 0.999 53.054 52.037 0.030 0.000 0.623 209 A CB -0.804 18.235 19.000 0.064 0.000 0.818 209 A HN 0.101 nan 8.150 nan 0.000 0.443 210 V N -0.082 119.820 119.914 -0.021 0.000 2.252 210 V HA -0.318 3.800 4.120 -0.003 0.000 0.249 210 V C 3.089 179.013 176.094 -0.282 0.000 1.056 210 V CA 2.241 64.447 62.300 -0.156 0.000 1.022 210 V CB -1.266 30.489 31.823 -0.115 0.000 0.641 210 V HN 0.632 nan 8.190 nan 0.000 0.445 211 A N -0.384 122.331 122.820 -0.175 0.000 1.933 211 A HA -0.117 4.201 4.320 -0.003 0.000 0.218 211 A C 2.399 179.899 177.584 -0.140 0.000 1.175 211 A CA 2.184 54.120 52.037 -0.167 0.000 0.628 211 A CB -0.783 18.155 19.000 -0.103 0.000 0.814 211 A HN 0.606 nan 8.150 nan 0.000 0.444 212 A N -0.115 122.652 122.820 -0.089 0.000 1.877 212 A HA 0.168 4.486 4.320 -0.003 0.000 0.216 212 A C 2.532 180.080 177.584 -0.060 0.000 1.186 212 A CA 2.147 54.152 52.037 -0.054 0.000 0.620 212 A CB -1.089 17.902 19.000 -0.015 0.000 0.822 212 A HN 1.036 nan 8.150 nan 0.000 0.443 213 A N -0.013 122.767 122.820 -0.066 0.000 1.858 213 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 213 A C 2.137 179.660 177.584 -0.101 0.000 1.190 213 A CA 1.616 53.646 52.037 -0.011 0.000 0.617 213 A CB -0.684 18.407 19.000 0.152 0.000 0.827 213 A HN 0.484 nan 8.150 nan 0.000 0.443 214 I N -0.165 120.192 120.570 -0.355 0.000 2.286 214 I HA -0.188 3.980 4.170 -0.003 0.000 0.248 214 I C 2.399 178.403 176.117 -0.188 0.000 1.115 214 I CA 1.054 62.118 61.300 -0.392 0.000 1.392 214 I CB -0.434 37.185 38.000 -0.635 0.000 1.065 214 I HN 0.416 nan 8.210 nan 0.000 0.418 215 G N 0.082 108.793 108.800 -0.148 0.000 2.776 215 G HA2 0.138 4.096 3.960 -0.003 0.000 0.209 215 G HA3 0.138 4.096 3.960 -0.003 0.000 0.209 215 G C 1.215 176.086 174.900 -0.049 0.000 1.145 215 G CA 0.475 45.522 45.100 -0.088 0.000 0.791 215 G HN 0.593 nan 8.290 nan 0.000 0.530 216 G N -1.099 107.681 108.800 -0.034 0.000 2.204 216 G HA2 0.162 4.121 3.960 -0.003 0.000 0.244 216 G HA3 0.162 4.121 3.960 -0.003 0.000 0.244 216 G C 0.454 175.355 174.900 0.001 0.000 1.062 216 G CA 0.128 45.225 45.100 -0.004 0.000 0.798 216 G HN 1.264 nan 8.290 nan 0.000 0.496 217 A N -0.316 122.504 122.820 0.001 0.000 2.386 217 A HA 0.510 4.828 4.320 -0.003 0.000 0.246 217 A C 0.750 178.340 177.584 0.009 0.000 1.089 217 A CA 0.432 52.472 52.037 0.005 0.000 0.790 217 A CB 0.318 19.321 19.000 0.005 0.000 1.042 217 A HN 0.619 nan 8.150 nan 0.000 0.497 218 D N 1.036 121.438 120.400 0.004 0.000 2.451 218 D HA 0.098 4.736 4.640 -0.003 0.000 0.254 218 D C -1.504 174.787 176.300 -0.015 0.000 1.204 218 D CA -1.376 52.622 54.000 -0.003 0.000 0.896 218 D CB 0.813 41.609 40.800 -0.006 0.000 1.136 218 D HN 0.096 nan 8.370 nan 0.000 0.499 219 P HA -0.169 nan 4.420 nan 0.000 0.217 219 P C 1.519 178.791 177.300 -0.045 0.000 1.148 219 P CA 0.576 63.669 63.100 -0.012 0.000 0.828 219 P CB 0.273 31.971 31.700 -0.004 0.000 0.783 220 V N -0.769 119.106 119.914 -0.066 0.000 2.490 220 V HA -0.206 3.912 4.120 -0.003 0.000 0.250 220 V C 2.288 178.205 176.094 -0.296 0.000 1.061 220 V CA 2.272 64.496 62.300 -0.128 0.000 1.064 220 V CB -1.272 30.497 31.823 -0.090 0.000 0.670 220 V HN 0.186 nan 8.190 nan 0.000 0.461 221 S N -0.969 114.588 115.700 -0.239 0.000 2.388 221 S HA 0.074 4.542 4.470 -0.003 0.000 0.223 221 S C 0.799 175.335 174.600 -0.105 0.000 1.034 221 S CA 0.560 58.605 58.200 -0.257 0.000 0.963 221 S CB 0.332 63.486 63.200 -0.075 0.000 0.827 221 S HN 0.328 nan 8.310 nan 0.000 0.481 222 V N 3.105 122.992 119.914 -0.045 0.000 2.327 222 V HA 0.271 4.389 4.120 -0.003 0.000 0.272 222 V C -2.145 173.957 176.094 0.013 0.000 1.019 222 V CA -1.536 60.769 62.300 0.007 0.000 0.814 222 V CB 1.237 33.080 31.823 0.033 0.000 1.040 222 V HN 0.093 nan 8.190 nan 0.000 0.440 223 P HA -0.227 nan 4.420 nan 0.000 0.216 223 P C 1.748 179.043 177.300 -0.009 0.000 1.154 223 P CA 2.012 65.102 63.100 -0.016 0.000 0.865 223 P CB 0.313 31.991 31.700 -0.035 0.000 0.789 224 A N -0.098 122.731 122.820 0.015 0.000 2.032 224 A HA -0.203 4.115 4.320 -0.003 0.000 0.221 224 A C 2.278 179.942 177.584 0.134 0.000 1.165 224 A CA 2.085 54.146 52.037 0.041 0.000 0.645 224 A CB -1.558 17.538 19.000 0.161 0.000 0.807 224 A HN 0.231 nan 8.150 nan 0.000 0.453 225 A N -0.779 122.130 122.820 0.148 0.000 2.019 225 A HA 0.155 4.473 4.320 -0.003 0.000 0.219 225 A C 2.169 179.805 177.584 0.087 0.000 1.164 225 A CA 1.643 53.770 52.037 0.151 0.000 0.644 225 A CB -0.930 18.123 19.000 0.088 0.000 0.805 225 A HN 0.796 nan 8.150 nan 0.000 0.449 226 G N -1.208 107.612 108.800 0.034 0.000 2.985 226 G HA2 0.352 4.310 3.960 -0.003 0.000 0.209 226 G HA3 0.352 4.310 3.960 -0.003 0.000 0.209 226 G C 0.641 175.525 174.900 -0.026 0.000 1.165 226 G CA 0.546 45.649 45.100 0.005 0.000 0.776 226 G HN 0.754 nan 8.290 nan 0.000 0.541 227 A N 0.869 123.657 122.820 -0.054 0.000 3.004 227 A HA 0.593 4.911 4.320 -0.003 0.000 0.286 227 A C -0.591 176.923 177.584 -0.116 0.000 1.632 227 A CA -0.139 51.815 52.037 -0.139 0.000 1.339 227 A CB -0.008 18.848 19.000 -0.240 0.000 1.136 227 A HN 0.112 nan 8.150 nan 0.000 0.577 228 V N 1.843 121.720 119.914 -0.060 0.000 2.531 228 V HA 0.613 4.731 4.120 -0.003 0.000 0.301 228 V C 0.909 176.999 176.094 -0.006 0.000 1.034 228 V CA -0.271 62.020 62.300 -0.014 0.000 0.865 228 V CB 1.796 33.631 31.823 0.020 0.000 0.995 228 V HN 0.846 nan 8.190 nan 0.000 0.424 229 G N 3.218 112.025 108.800 0.013 0.000 2.537 229 G HA2 0.371 4.329 3.960 -0.003 0.000 0.273 229 G HA3 0.371 4.329 3.960 -0.003 0.000 0.273 229 G C 0.625 175.545 174.900 0.034 0.000 1.189 229 G CA -0.454 44.665 45.100 0.032 0.000 0.881 229 G HN 0.724 nan 8.290 nan 0.000 0.535 230 R N -0.562 119.957 120.500 0.032 0.000 2.075 230 R HA -0.078 4.260 4.340 -0.003 0.000 0.232 230 R C 2.411 178.729 176.300 0.029 0.000 1.126 230 R CA 1.617 57.731 56.100 0.023 0.000 0.963 230 R CB 0.017 30.323 30.300 0.011 0.000 0.858 230 R HN 0.643 nan 8.270 nan 0.000 0.435 231 Q N -0.219 119.605 119.800 0.041 0.000 2.442 231 Q HA 0.109 4.447 4.340 -0.003 0.000 0.228 231 Q C 0.241 176.277 176.000 0.060 0.000 0.902 231 Q CA 0.303 56.133 55.803 0.046 0.000 0.933 231 Q CB 0.454 29.221 28.738 0.049 0.000 1.071 231 Q HN 0.305 nan 8.270 nan 0.000 0.562 232 N N -0.046 118.703 118.700 0.081 0.000 3.046 232 N HA 0.194 4.932 4.740 -0.003 0.000 0.243 232 N C -1.525 174.051 175.510 0.109 0.000 1.452 232 N CA -0.310 52.794 53.050 0.090 0.000 0.882 232 N CB 1.647 40.185 38.487 0.085 0.000 1.425 232 N HN -0.225 nan 8.380 nan 0.000 0.517 233 T N 0.896 115.506 114.554 0.093 0.000 2.937 233 T HA 0.466 4.814 4.350 -0.003 0.000 0.297 233 T C -1.214 173.520 174.700 0.057 0.000 0.991 233 T CA -0.418 61.721 62.100 0.066 0.000 0.990 233 T CB 0.956 69.857 68.868 0.055 0.000 0.991 233 T HN 0.486 nan 8.240 nan 0.000 0.440 234 L N 3.683 124.904 121.223 -0.003 0.000 2.319 234 L HA 0.654 4.992 4.340 -0.003 0.000 0.281 234 L C -1.795 175.028 176.870 -0.078 0.000 1.005 234 L CA -0.653 54.144 54.840 -0.072 0.000 0.828 234 L CB 0.760 42.595 42.059 -0.373 0.000 1.227 234 L HN 0.700 nan 8.230 nan 0.000 0.415 235 W N 6.836 128.118 121.300 -0.029 0.000 2.311 235 W HA 0.534 5.192 4.660 -0.004 0.000 0.317 235 W C -0.724 175.797 176.519 0.004 0.000 1.065 235 W CA -0.279 57.063 57.345 -0.003 0.000 1.364 235 W CB 0.855 30.309 29.460 -0.009 0.000 1.233 235 W HN 0.291 nan 8.180 nan 0.000 0.409 236 L N 5.972 127.323 121.223 0.212 0.000 2.262 236 L HA 0.522 4.860 4.340 -0.003 0.000 0.288 236 L C -0.189 176.840 176.870 0.265 0.000 1.035 236 L CA -0.561 54.427 54.840 0.247 0.000 0.820 236 L CB 0.170 42.314 42.059 0.141 0.000 1.204 236 L HN 0.237 nan 8.230 nan 0.000 0.424 237 L N 2.234 123.634 121.223 0.295 0.000 2.341 237 L HA 0.548 4.886 4.340 -0.003 0.000 0.267 237 L C -0.455 176.563 176.870 0.245 0.000 1.009 237 L CA -1.065 53.906 54.840 0.218 0.000 0.819 237 L CB 2.146 44.288 42.059 0.138 0.000 1.323 237 L HN 0.531 nan 8.230 nan 0.000 0.425 238 D N 0.558 121.059 120.400 0.169 0.000 2.423 238 D HA 0.131 4.769 4.640 -0.003 0.000 0.255 238 D C 0.836 177.185 176.300 0.081 0.000 1.174 238 D CA -0.636 53.450 54.000 0.143 0.000 1.008 238 D CB 1.054 41.920 40.800 0.110 0.000 1.101 238 D HN 0.468 nan 8.370 nan 0.000 0.516 239 R N -0.290 120.246 120.500 0.060 0.000 2.091 239 R HA -0.175 4.164 4.340 -0.003 0.000 0.238 239 R C 0.932 177.244 176.300 0.021 0.000 1.136 239 R CA 1.735 57.850 56.100 0.025 0.000 0.959 239 R CB -0.154 30.158 30.300 0.020 0.000 0.856 239 R HN 0.456 nan 8.270 nan 0.000 0.437 240 D N 0.166 120.585 120.400 0.031 0.000 2.117 240 D HA -0.135 4.503 4.640 -0.003 0.000 0.197 240 D C 1.657 177.971 176.300 0.025 0.000 0.987 240 D CA 1.624 55.639 54.000 0.026 0.000 0.829 240 D CB -0.282 40.537 40.800 0.032 0.000 0.961 240 D HN 0.402 nan 8.370 nan 0.000 0.460 241 A N 0.457 123.300 122.820 0.038 0.000 2.067 241 A HA 0.115 4.433 4.320 -0.003 0.000 0.219 241 A C 2.079 179.670 177.584 0.012 0.000 1.158 241 A CA 1.529 53.589 52.037 0.040 0.000 0.661 241 A CB -0.246 18.797 19.000 0.072 0.000 0.801 241 A HN 0.212 nan 8.150 nan 0.000 0.452 242 A N -0.840 121.981 122.820 0.001 0.000 2.275 242 A HA 0.533 4.851 4.320 -0.003 0.000 0.212 242 A C 2.072 179.633 177.584 -0.039 0.000 1.201 242 A CA 0.966 52.984 52.037 -0.031 0.000 0.843 242 A CB -0.517 18.464 19.000 -0.032 0.000 0.873 242 A HN 0.814 nan 8.150 nan 0.000 0.492 243 A N 0.127 122.933 122.820 -0.022 0.000 2.019 243 A HA -0.091 4.227 4.320 -0.003 0.000 0.219 243 A C 1.752 179.319 177.584 -0.029 0.000 1.164 243 A CA 1.343 53.368 52.037 -0.021 0.000 0.644 243 A CB -0.130 18.864 19.000 -0.009 0.000 0.805 243 A HN 0.225 nan 8.150 nan 0.000 0.449 244 K N -0.522 119.855 120.400 -0.038 0.000 2.372 244 K HA 0.350 4.668 4.320 -0.003 0.000 0.200 244 K C -0.013 176.552 176.600 -0.059 0.000 1.022 244 K CA -0.110 56.152 56.287 -0.041 0.000 1.125 244 K CB -0.054 32.425 32.500 -0.035 0.000 0.855 244 K HN 0.435 nan 8.250 nan 0.000 0.524 245 L N 2.001 123.180 121.223 -0.073 0.000 2.453 245 L HA 0.150 4.488 4.340 -0.003 0.000 0.261 245 L C -1.449 175.380 176.870 -0.069 0.000 1.179 245 L CA -1.594 53.191 54.840 -0.090 0.000 0.813 245 L CB -0.243 41.750 42.059 -0.111 0.000 1.110 245 L HN -0.011 nan 8.230 nan 0.000 0.466 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 246 P CB 0.000 31.668 31.700 -0.053 0.000 0.726