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 1yll_1_C DATA FIRST_RESID 2 DATA SEQUENCE SELRILRAVD YPRXPWKNGA GSTEEIARDG GDGLDGFGWR LSIADVGESG DATA SEQUENCE GFSGFAGYQR IISVLEGGGX RLRVDGAESA PLRARQAFAF SGDSEVHCTL DATA SEQUENCE LDGAIRDFNL IYAPRRHRAR LQWLRVEGEL DWHGTASTLL LFAQQDGVAI DATA SEQUENCE SLQGQPRGQL AAHDCLCAEG LQGLQHWRLT AHEPAWVCAV ELDS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.638 174.600 0.063 0.000 1.055 2 S CA 0.000 58.236 58.200 0.060 0.000 1.107 2 S CB 0.000 63.226 63.200 0.043 0.000 0.593 3 E N 2.570 122.820 120.200 0.083 0.000 2.266 3 E HA 0.607 4.956 4.350 -0.000 0.000 0.268 3 E C -1.602 175.062 176.600 0.106 0.000 0.879 3 E CA -0.975 55.476 56.400 0.084 0.000 0.762 3 E CB 1.978 31.729 29.700 0.085 0.000 1.199 3 E HN 0.378 nan 8.360 nan 0.000 0.422 4 L N 3.410 124.691 121.223 0.097 0.000 2.406 4 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 4 L C -1.376 175.554 176.870 0.099 0.000 0.980 4 L CA -0.371 54.539 54.840 0.117 0.000 0.831 4 L CB 1.222 43.348 42.059 0.112 0.000 1.253 4 L HN 0.606 nan 8.230 nan 0.000 0.406 5 R N 4.964 125.529 120.500 0.109 0.000 2.795 5 R HA 0.691 5.030 4.340 -0.000 0.000 0.275 5 R C -0.975 175.385 176.300 0.101 0.000 0.981 5 R CA -0.798 55.360 56.100 0.097 0.000 0.917 5 R CB 2.748 33.108 30.300 0.100 0.000 1.202 5 R HN 0.549 nan 8.270 nan 0.000 0.469 6 I N 3.938 124.561 120.570 0.089 0.000 2.359 6 I HA 0.257 4.426 4.170 -0.000 0.000 0.284 6 I C -0.507 175.671 176.117 0.101 0.000 1.018 6 I CA -0.587 60.766 61.300 0.089 0.000 1.173 6 I CB 1.127 39.166 38.000 0.065 0.000 1.326 6 I HN 0.326 nan 8.210 nan 0.000 0.462 7 L N 6.628 127.939 121.223 0.146 0.000 2.305 7 L HA 0.417 4.756 4.340 -0.000 0.000 0.281 7 L C 0.204 177.171 176.870 0.161 0.000 1.085 7 L CA -0.679 54.282 54.840 0.201 0.000 0.813 7 L CB 0.312 42.561 42.059 0.316 0.000 1.157 7 L HN 0.444 nan 8.230 nan 0.000 0.436 8 R N 2.232 122.763 120.500 0.052 0.000 2.368 8 R HA 0.369 4.709 4.340 -0.000 0.000 0.302 8 R C 0.734 176.758 176.300 -0.461 0.000 1.002 8 R CA -0.351 55.685 56.100 -0.107 0.000 0.929 8 R CB 1.467 31.723 30.300 -0.074 0.000 1.073 8 R HN 0.775 nan 8.270 nan 0.000 0.464 9 A N 2.824 125.272 122.820 -0.620 0.000 1.978 9 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 9 A C 1.921 179.113 177.584 -0.652 0.000 1.170 9 A CA 1.369 52.736 52.037 -1.117 0.000 0.636 9 A CB -0.297 18.485 19.000 -0.364 0.000 0.810 9 A HN 0.452 nan 8.150 nan 0.000 0.448 10 V N 0.472 120.193 119.914 -0.323 0.000 2.720 10 V HA -0.176 3.944 4.120 -0.000 0.000 0.256 10 V C 0.951 176.978 176.094 -0.113 0.000 1.082 10 V CA 2.322 64.526 62.300 -0.160 0.000 1.101 10 V CB -0.508 31.255 31.823 -0.099 0.000 0.693 10 V HN 0.553 nan 8.190 nan 0.000 0.479 11 D N -1.957 118.358 120.400 -0.141 0.000 2.340 11 D HA 0.110 4.750 4.640 -0.000 0.000 0.217 11 D C 0.280 176.668 176.300 0.147 0.000 1.081 11 D CA -0.049 53.952 54.000 0.002 0.000 0.842 11 D CB -0.083 40.737 40.800 0.034 0.000 0.934 11 D HN 0.496 nan 8.370 nan 0.000 0.511 12 Y N 2.090 122.428 120.300 0.063 0.000 2.346 12 Y HA 0.181 4.731 4.550 -0.000 0.000 0.330 12 Y C -1.232 174.697 175.900 0.048 0.000 1.178 12 Y CA -1.953 56.185 58.100 0.064 0.000 1.331 12 Y CB 0.484 38.997 38.460 0.088 0.000 1.253 12 Y HN -0.081 nan 8.280 nan 0.000 0.529 13 P HA 0.330 nan 4.420 nan 0.000 0.279 13 P C -1.019 176.347 177.300 0.110 0.000 1.282 13 P CA -0.456 62.714 63.100 0.116 0.000 0.788 13 P CB 1.721 33.465 31.700 0.074 0.000 1.139 17 W N 3.255 124.561 121.300 0.011 0.000 2.253 17 W HA 0.190 4.850 4.660 -0.000 0.000 0.322 17 W C 1.777 178.304 176.519 0.013 0.000 1.342 17 W CA -1.032 56.319 57.345 0.010 0.000 1.218 17 W CB 0.409 29.876 29.460 0.012 0.000 1.205 17 W HN 0.583 nan 8.180 nan 0.000 0.551 18 K N 1.114 121.646 120.400 0.221 0.000 2.218 18 K HA -0.252 4.068 4.320 -0.000 0.000 0.205 18 K C 0.832 177.508 176.600 0.127 0.000 1.046 18 K CA 1.823 58.187 56.287 0.128 0.000 0.933 18 K CB -0.282 32.262 32.500 0.072 0.000 0.728 18 K HN 0.462 nan 8.250 nan 0.000 0.454 19 N N 0.362 119.167 118.700 0.175 0.000 2.398 19 N HA 0.011 4.750 4.740 -0.000 0.000 0.188 19 N C 1.135 176.746 175.510 0.168 0.000 1.122 19 N CA 0.729 53.875 53.050 0.159 0.000 0.866 19 N CB 0.466 39.058 38.487 0.174 0.000 0.970 19 N HN 0.438 nan 8.380 nan 0.000 0.462 20 G N 0.398 109.304 108.800 0.177 0.000 2.175 20 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.265 20 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.265 20 G C 0.883 175.831 174.900 0.079 0.000 0.979 20 G CA 0.491 45.653 45.100 0.102 0.000 0.663 20 G HN 0.716 nan 8.290 nan 0.000 0.533 21 A N -0.683 122.250 122.820 0.189 0.000 2.251 21 A HA 0.661 4.980 4.320 -0.000 0.000 0.209 21 A C 1.564 179.043 177.584 -0.176 0.000 1.187 21 A CA 1.601 53.724 52.037 0.144 0.000 0.823 21 A CB 0.030 19.241 19.000 0.351 0.000 0.846 21 A HN 2.221 nan 8.150 nan 0.000 0.486 22 G N -1.834 106.620 108.800 -0.576 0.000 2.341 22 G HA2 0.500 4.460 3.960 -0.000 0.000 0.299 22 G HA3 0.500 4.460 3.960 -0.000 0.000 0.299 22 G C -0.894 173.090 174.900 -1.527 0.000 1.274 22 G CA 0.213 44.535 45.100 -1.297 0.000 0.853 22 G HN 1.073 nan 8.290 nan 0.000 0.493 23 S N -1.656 113.246 115.700 -1.330 0.000 2.579 23 S HA 0.848 5.318 4.470 -0.000 0.000 0.272 23 S C -1.074 173.363 174.600 -0.271 0.000 1.141 23 S CA -0.610 57.180 58.200 -0.685 0.000 0.843 23 S CB 2.033 65.060 63.200 -0.288 0.000 1.122 23 S HN 0.973 nan 8.310 nan 0.000 0.468 24 T N 1.655 116.253 114.554 0.073 0.000 2.841 24 T HA 0.478 4.828 4.350 -0.000 0.000 0.285 24 T C -1.226 173.520 174.700 0.076 0.000 0.991 24 T CA -0.627 61.568 62.100 0.160 0.000 0.966 24 T CB 1.339 70.384 68.868 0.296 0.000 0.962 24 T HN 0.668 nan 8.240 nan 0.000 0.438 25 E N 2.409 122.636 120.200 0.046 0.000 2.063 25 E HA 0.155 4.505 4.350 -0.000 0.000 0.265 25 E C -0.334 176.218 176.600 -0.080 0.000 0.919 25 E CA -0.391 56.036 56.400 0.045 0.000 0.756 25 E CB 1.466 31.256 29.700 0.150 0.000 1.120 25 E HN 0.589 nan 8.360 nan 0.000 0.414 26 E N 3.979 124.117 120.200 -0.104 0.000 2.299 26 E HA 0.024 4.373 4.350 -0.000 0.000 0.272 26 E C 0.456 176.842 176.600 -0.356 0.000 1.043 26 E CA -0.035 56.242 56.400 -0.205 0.000 0.895 26 E CB 0.588 30.195 29.700 -0.154 0.000 1.011 26 E HN 0.564 nan 8.360 nan 0.000 0.432 27 I N 3.451 123.740 120.570 -0.468 0.000 2.400 27 I HA 0.085 4.255 4.170 -0.000 0.000 0.248 27 I C 0.843 176.826 176.117 -0.224 0.000 1.109 27 I CA 0.676 61.590 61.300 -0.643 0.000 1.425 27 I CB 0.106 37.839 38.000 -0.445 0.000 1.094 27 I HN 0.536 nan 8.210 nan 0.000 0.425 28 A N 0.599 123.350 122.820 -0.117 0.000 2.586 28 A HA 0.781 5.100 4.320 -0.000 0.000 0.291 28 A C -1.162 176.366 177.584 -0.094 0.000 1.062 28 A CA -0.702 51.336 52.037 0.000 0.000 0.666 28 A CB 1.298 20.427 19.000 0.214 0.000 1.281 28 A HN 0.263 nan 8.150 nan 0.000 0.421 29 R N -0.246 120.034 120.500 -0.366 0.000 2.692 29 R HA 0.570 4.910 4.340 -0.000 0.000 0.269 29 R C -0.566 175.041 176.300 -1.155 0.000 1.030 29 R CA -0.087 55.499 56.100 -0.857 0.000 0.882 29 R CB 0.936 30.897 30.300 -0.565 0.000 1.250 29 R HN 0.556 nan 8.270 nan 0.000 0.465 30 D N 0.073 119.559 120.400 -1.524 0.000 2.162 30 D HA 0.115 4.754 4.640 -0.000 0.000 0.203 30 D C 0.603 176.676 176.300 -0.379 0.000 0.967 30 D CA 1.303 54.734 54.000 -0.949 0.000 0.840 30 D CB 0.202 40.467 40.800 -0.892 0.000 0.972 30 D HN 0.707 nan 8.370 nan 0.000 0.482 31 G N -2.136 106.503 108.800 -0.268 0.000 2.428 31 G HA2 0.528 4.487 3.960 -0.000 0.000 0.304 31 G HA3 0.528 4.487 3.960 -0.000 0.000 0.304 31 G C -0.186 174.715 174.900 0.003 0.000 1.303 31 G CA 0.210 45.252 45.100 -0.097 0.000 0.825 31 G HN 0.781 nan 8.290 nan 0.000 0.484 32 G N -0.629 108.184 108.800 0.021 0.000 2.757 32 G HA2 0.432 4.392 3.960 -0.000 0.000 0.638 32 G HA3 0.432 4.392 3.960 -0.000 0.000 0.638 32 G C -0.760 174.175 174.900 0.059 0.000 1.344 32 G CA 0.551 45.686 45.100 0.059 0.000 0.855 32 G HN 2.006 nan 8.290 nan 0.000 0.537 33 D N 0.091 120.533 120.400 0.070 0.000 2.738 33 D HA 0.689 5.329 4.640 -0.000 0.000 0.237 33 D C 0.780 177.130 176.300 0.083 0.000 1.123 33 D CA 1.044 55.079 54.000 0.058 0.000 0.856 33 D CB 1.271 42.092 40.800 0.034 0.000 1.552 33 D HN 2.415 nan 8.370 nan 0.000 0.480 34 G N 0.910 109.758 108.800 0.079 0.000 2.698 34 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.233 34 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.233 34 G C 0.323 175.330 174.900 0.178 0.000 1.352 34 G CA -0.140 45.013 45.100 0.089 0.000 0.879 34 G HN 0.547 nan 8.290 nan 0.000 0.567 35 L N 2.216 123.529 121.223 0.149 0.000 2.713 35 L HA 0.286 4.626 4.340 -0.000 0.000 0.245 35 L C 0.769 177.786 176.870 0.245 0.000 1.169 35 L CA 1.530 56.527 54.840 0.262 0.000 0.962 35 L CB -2.449 39.592 42.059 -0.031 0.000 1.161 35 L HN 0.809 nan 8.230 nan 0.000 0.427 36 D N -3.473 117.016 120.400 0.148 0.000 2.671 36 D HA 0.464 5.104 4.640 -0.000 0.000 0.273 36 D C 0.623 176.881 176.300 -0.071 0.000 1.264 36 D CA 0.117 54.064 54.000 -0.088 0.000 0.788 36 D CB 1.400 42.188 40.800 -0.021 0.000 1.324 36 D HN -0.068 nan 8.370 nan 0.000 0.424 37 G N -0.830 107.890 108.800 -0.133 0.000 2.234 37 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.235 37 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.235 37 G C 0.125 175.027 174.900 0.004 0.000 0.997 37 G CA 0.191 45.268 45.100 -0.039 0.000 0.623 37 G HN 0.811 nan 8.290 nan 0.000 0.514 38 F N 0.818 120.824 119.950 0.093 0.000 2.371 38 F HA 0.754 5.280 4.527 -0.000 0.000 0.329 38 F C 1.245 177.132 175.800 0.145 0.000 1.107 38 F CA -0.802 57.194 58.000 -0.006 0.000 1.137 38 F CB 0.797 39.698 39.000 -0.165 0.000 1.214 38 F HN 0.099 nan 8.300 nan 0.000 0.536 39 G N 0.984 109.964 108.800 0.300 0.000 2.426 39 G HA2 0.060 4.020 3.960 -0.000 0.000 0.214 39 G HA3 0.060 4.020 3.960 -0.000 0.000 0.214 39 G C -0.326 174.922 174.900 0.581 0.000 1.156 39 G CA 0.321 45.718 45.100 0.494 0.000 0.802 39 G HN 0.853 nan 8.290 nan 0.000 0.534 40 W N -1.664 119.858 121.300 0.369 0.000 3.146 40 W HA 0.781 5.440 4.660 -0.000 0.000 0.319 40 W C -1.492 174.902 176.519 -0.209 0.000 1.258 40 W CA -1.361 56.072 57.345 0.147 0.000 1.189 40 W CB 0.927 30.308 29.460 -0.131 0.000 1.412 40 W HN -0.099 nan 8.180 nan 0.000 0.567 41 R N 2.186 122.627 120.500 -0.098 0.000 2.584 41 R HA 0.621 4.960 4.340 -0.000 0.000 0.276 41 R C -1.975 174.176 176.300 -0.249 0.000 1.046 41 R CA -0.787 55.026 56.100 -0.479 0.000 0.906 41 R CB 2.526 31.984 30.300 -1.403 0.000 1.215 41 R HN 0.655 nan 8.270 nan 0.000 0.449 42 L N 3.167 124.280 121.223 -0.184 0.000 2.365 42 L HA 0.616 4.956 4.340 -0.000 0.000 0.273 42 L C -0.770 175.882 176.870 -0.364 0.000 1.000 42 L CA -0.354 54.294 54.840 -0.320 0.000 0.819 42 L CB 2.082 44.012 42.059 -0.214 0.000 1.284 42 L HN 0.955 nan 8.230 nan 0.000 0.418 43 S N 3.461 118.886 115.700 -0.458 0.000 2.625 43 S HA 0.690 5.160 4.470 -0.000 0.000 0.271 43 S C -1.021 173.407 174.600 -0.287 0.000 1.161 43 S CA -0.833 57.165 58.200 -0.337 0.000 0.820 43 S CB 2.104 65.146 63.200 -0.264 0.000 1.137 43 S HN 0.411 nan 8.310 nan 0.000 0.470 44 I N 0.779 121.265 120.570 -0.139 0.000 2.603 44 I HA 0.804 4.974 4.170 -0.000 0.000 0.300 44 I C -0.083 176.042 176.117 0.013 0.000 1.017 44 I CA -0.873 60.407 61.300 -0.033 0.000 1.098 44 I CB 2.068 40.105 38.000 0.061 0.000 1.279 44 I HN 1.018 nan 8.210 nan 0.000 0.437 45 A N 3.313 126.160 122.820 0.045 0.000 2.498 45 A HA 0.686 5.006 4.320 -0.000 0.000 0.298 45 A C -1.701 175.888 177.584 0.009 0.000 1.075 45 A CA -0.569 51.502 52.037 0.057 0.000 0.714 45 A CB 1.406 20.508 19.000 0.170 0.000 1.299 45 A HN 0.682 nan 8.150 nan 0.000 0.407 46 D N 0.541 120.871 120.400 -0.115 0.000 2.349 46 D HA 0.490 5.129 4.640 -0.000 0.000 0.232 46 D C -0.863 175.261 176.300 -0.293 0.000 1.071 46 D CA 0.082 53.997 54.000 -0.142 0.000 0.832 46 D CB 1.728 42.439 40.800 -0.147 0.000 1.086 46 D HN 0.190 nan 8.370 nan 0.000 0.504 47 V N 3.043 122.875 119.914 -0.137 0.000 2.293 47 V HA 0.406 4.526 4.120 -0.000 0.000 0.275 47 V C 1.312 177.364 176.094 -0.069 0.000 1.021 47 V CA -0.397 61.839 62.300 -0.107 0.000 0.815 47 V CB 1.322 33.232 31.823 0.145 0.000 1.025 47 V HN 0.801 nan 8.190 nan 0.000 0.448 48 G N 3.424 112.150 108.800 -0.124 0.000 2.494 48 G HA2 0.106 4.066 3.960 -0.000 0.000 0.216 48 G HA3 0.106 4.066 3.960 -0.000 0.000 0.216 48 G C 0.423 175.318 174.900 -0.008 0.000 1.140 48 G CA 0.261 45.323 45.100 -0.063 0.000 0.801 48 G HN 0.573 nan 8.290 nan 0.000 0.536 49 E N -0.056 120.161 120.200 0.028 0.000 2.408 49 E HA 0.396 4.745 4.350 -0.000 0.000 0.275 49 E C -0.952 175.700 176.600 0.087 0.000 0.935 49 E CA -0.586 55.848 56.400 0.056 0.000 0.775 49 E CB 1.598 31.335 29.700 0.061 0.000 1.277 49 E HN -0.014 nan 8.360 nan 0.000 0.455 50 S N -0.063 115.667 115.700 0.051 0.000 2.584 50 S HA 0.647 5.116 4.470 -0.000 0.000 0.270 50 S C 0.353 174.956 174.600 0.005 0.000 1.346 50 S CA 0.413 58.605 58.200 -0.014 0.000 1.018 50 S CB 0.810 64.025 63.200 0.024 0.000 0.899 50 S HN 0.738 nan 8.310 nan 0.000 0.542 51 G N -0.277 108.381 108.800 -0.236 0.000 2.352 51 G HA2 0.445 4.405 3.960 -0.000 0.000 0.302 51 G HA3 0.445 4.405 3.960 -0.000 0.000 0.302 51 G C -0.472 174.317 174.900 -0.184 0.000 1.370 51 G CA -0.518 44.557 45.100 -0.042 0.000 0.918 51 G HN 0.906 nan 8.290 nan 0.000 0.610 52 G N -1.113 107.746 108.800 0.098 0.000 2.569 52 G HA2 0.541 4.500 3.960 -0.000 0.000 0.249 52 G HA3 0.541 4.500 3.960 -0.000 0.000 0.249 52 G C -0.354 174.668 174.900 0.204 0.000 1.216 52 G CA -0.489 44.660 45.100 0.082 0.000 0.845 52 G HN 0.527 nan 8.290 nan 0.000 0.568 53 F N 0.494 120.404 119.950 -0.066 0.000 2.421 53 F HA 0.266 4.793 4.527 -0.000 0.000 0.337 53 F C 1.034 176.791 175.800 -0.071 0.000 1.105 53 F CA -1.044 56.889 58.000 -0.111 0.000 1.049 53 F CB 1.934 40.924 39.000 -0.017 0.000 1.139 53 F HN 0.319 nan 8.300 nan 0.000 0.479 54 S N 1.473 117.166 115.700 -0.011 0.000 2.584 54 S HA 0.254 4.724 4.470 -0.000 0.000 0.270 54 S C 0.459 175.059 174.600 0.000 0.000 1.346 54 S CA -0.595 57.554 58.200 -0.084 0.000 1.018 54 S CB 1.175 64.214 63.200 -0.269 0.000 0.899 54 S HN 0.785 nan 8.310 nan 0.000 0.542 55 G N -0.218 108.551 108.800 -0.051 0.000 2.528 55 G HA2 0.590 4.550 3.960 -0.000 0.000 0.289 55 G HA3 0.590 4.550 3.960 -0.000 0.000 0.289 55 G C -1.160 173.663 174.900 -0.128 0.000 1.192 55 G CA -0.529 44.603 45.100 0.053 0.000 0.921 55 G HN 0.531 nan 8.290 nan 0.000 0.512 56 F N 0.807 120.802 119.950 0.074 0.000 2.710 56 F HA 0.465 4.992 4.527 -0.000 0.000 0.345 56 F C 0.842 176.742 175.800 0.166 0.000 1.362 56 F CA -0.903 57.170 58.000 0.121 0.000 1.175 56 F CB 0.997 40.049 39.000 0.086 0.000 1.561 56 F HN 0.638 nan 8.300 nan 0.000 0.593 57 A N 0.942 123.857 122.820 0.159 0.000 2.580 57 A HA 0.365 4.684 4.320 -0.000 0.000 0.244 57 A C 1.490 179.053 177.584 -0.036 0.000 1.045 57 A CA 1.249 53.319 52.037 0.055 0.000 0.761 57 A CB -0.585 18.409 19.000 -0.010 0.000 0.962 57 A HN 1.630 nan 8.150 nan 0.000 0.512 58 G N 1.099 109.847 108.800 -0.087 0.000 2.179 58 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 58 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 58 G C -0.024 174.669 174.900 -0.344 0.000 0.977 58 G CA 0.761 45.719 45.100 -0.237 0.000 0.641 58 G HN 0.875 nan 8.290 nan 0.000 0.533 59 Y N -0.299 119.952 120.300 -0.082 0.000 2.457 59 Y HA 0.661 5.210 4.550 -0.000 0.000 0.333 59 Y C 0.469 176.212 175.900 -0.262 0.000 1.119 59 Y CA -0.949 57.059 58.100 -0.153 0.000 1.143 59 Y CB 1.663 40.079 38.460 -0.072 0.000 1.230 59 Y HN 0.149 nan 8.280 nan 0.000 0.469 60 Q N 2.691 122.317 119.800 -0.291 0.000 2.241 60 Q HA 0.492 4.832 4.340 -0.000 0.000 0.254 60 Q C -1.354 174.355 176.000 -0.485 0.000 0.917 60 Q CA -0.535 54.977 55.803 -0.486 0.000 0.919 60 Q CB 0.949 29.180 28.738 -0.845 0.000 1.237 60 Q HN 0.631 nan 8.270 nan 0.000 0.434 61 R N 3.427 123.620 120.500 -0.512 0.000 2.740 61 R HA 0.679 5.019 4.340 -0.000 0.000 0.282 61 R C -0.713 175.329 176.300 -0.429 0.000 0.969 61 R CA -0.782 54.970 56.100 -0.580 0.000 0.918 61 R CB 1.631 31.304 30.300 -1.044 0.000 1.175 61 R HN 0.647 nan 8.270 nan 0.000 0.464 62 I N 3.309 123.751 120.570 -0.213 0.000 2.512 62 I HA 0.431 4.601 4.170 -0.000 0.000 0.287 62 I C -0.776 175.366 176.117 0.042 0.000 1.069 62 I CA -0.664 60.620 61.300 -0.028 0.000 1.056 62 I CB 2.137 40.141 38.000 0.008 0.000 1.229 62 I HN 0.488 nan 8.210 nan 0.000 0.429 63 I N 4.529 125.254 120.570 0.258 0.000 2.646 63 I HA 0.589 4.759 4.170 -0.000 0.000 0.299 63 I C -0.788 175.522 176.117 0.322 0.000 1.036 63 I CA -0.023 61.446 61.300 0.282 0.000 1.074 63 I CB 1.931 40.204 38.000 0.456 0.000 1.258 63 I HN 0.537 nan 8.210 nan 0.000 0.430 64 S N 4.945 120.831 115.700 0.310 0.000 2.547 64 S HA 0.456 4.925 4.470 -0.000 0.000 0.281 64 S C -0.845 173.876 174.600 0.202 0.000 1.118 64 S CA -0.557 57.832 58.200 0.314 0.000 0.947 64 S CB 2.020 65.589 63.200 0.615 0.000 1.053 64 S HN 0.374 nan 8.310 nan 0.000 0.482 65 V N 3.919 123.872 119.914 0.065 0.000 2.686 65 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 65 V C 0.719 176.779 176.094 -0.056 0.000 1.055 65 V CA 0.089 62.400 62.300 0.018 0.000 1.050 65 V CB 0.871 32.673 31.823 -0.034 0.000 0.984 65 V HN 0.872 nan 8.190 nan 0.000 0.482 66 L N 2.115 123.336 121.223 -0.002 0.000 2.433 66 L HA 0.422 4.761 4.340 -0.000 0.000 0.200 66 L C 0.834 177.688 176.870 -0.028 0.000 1.059 66 L CA 0.534 55.359 54.840 -0.025 0.000 0.835 66 L CB 0.298 42.426 42.059 0.116 0.000 1.076 66 L HN 0.590 nan 8.230 nan 0.000 0.481 67 E N -0.843 119.368 120.200 0.019 0.000 2.367 67 E HA 0.535 4.885 4.350 -0.000 0.000 0.273 67 E C -0.896 175.707 176.600 0.004 0.000 0.903 67 E CA -0.056 56.352 56.400 0.014 0.000 0.764 67 E CB 2.868 32.602 29.700 0.055 0.000 1.252 67 E HN 0.134 nan 8.360 nan 0.000 0.446 68 G N 0.074 108.869 108.800 -0.009 0.000 2.479 68 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 68 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 68 G C 0.500 175.385 174.900 -0.025 0.000 1.295 68 G CA -0.345 44.749 45.100 -0.010 0.000 0.922 68 G HN 0.677 nan 8.290 nan 0.000 0.582 69 G N -0.684 108.102 108.800 -0.022 0.000 2.408 69 G HA2 0.570 4.529 3.960 -0.000 0.000 0.217 69 G HA3 0.570 4.529 3.960 -0.000 0.000 0.217 69 G C 1.427 176.303 174.900 -0.040 0.000 1.150 69 G CA 1.984 47.066 45.100 -0.030 0.000 0.776 69 G HN 2.595 nan 8.290 nan 0.000 0.542 73 L N 2.911 123.893 121.223 -0.402 0.000 2.313 73 L HA 0.560 4.900 4.340 -0.000 0.000 0.283 73 L C 0.135 176.831 176.870 -0.291 0.000 1.013 73 L CA -0.753 53.820 54.840 -0.446 0.000 0.816 73 L CB 1.834 43.506 42.059 -0.646 0.000 1.236 73 L HN 0.367 nan 8.230 nan 0.000 0.419 74 R N 3.004 123.381 120.500 -0.205 0.000 2.215 74 R HA 0.523 4.863 4.340 -0.000 0.000 0.336 74 R C -1.438 174.809 176.300 -0.089 0.000 0.996 74 R CA -0.455 55.587 56.100 -0.097 0.000 0.847 74 R CB 1.210 31.488 30.300 -0.037 0.000 1.127 74 R HN 0.408 nan 8.270 nan 0.000 0.465 75 V N 5.339 125.233 119.914 -0.033 0.000 2.357 75 V HA 0.134 4.254 4.120 -0.000 0.000 0.284 75 V C -0.190 175.926 176.094 0.036 0.000 1.018 75 V CA -0.644 61.663 62.300 0.012 0.000 0.841 75 V CB 1.490 33.368 31.823 0.093 0.000 0.991 75 V HN 0.931 nan 8.190 nan 0.000 0.437 76 D N 4.637 125.058 120.400 0.035 0.000 2.701 76 D HA -0.222 4.418 4.640 -0.000 0.000 0.235 76 D C 1.358 177.668 176.300 0.017 0.000 1.155 76 D CA 1.667 55.685 54.000 0.031 0.000 0.649 76 D CB -0.985 39.840 40.800 0.043 0.000 1.050 76 D HN 1.359 nan 8.370 nan 0.000 0.425 77 G N -1.311 107.492 108.800 0.004 0.000 2.241 77 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 77 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 77 G C 0.431 175.329 174.900 -0.003 0.000 0.998 77 G CA 0.504 45.601 45.100 -0.005 0.000 0.621 77 G HN 1.230 nan 8.290 nan 0.000 0.519 78 A N 0.507 123.334 122.820 0.010 0.000 2.269 78 A HA 0.694 5.014 4.320 -0.000 0.000 0.302 78 A C 0.089 177.677 177.584 0.007 0.000 1.266 78 A CA -0.033 52.015 52.037 0.018 0.000 0.894 78 A CB 0.404 19.429 19.000 0.043 0.000 1.147 78 A HN 0.407 nan 8.150 nan 0.000 0.537 79 E N 1.936 122.129 120.200 -0.012 0.000 2.259 79 E HA 0.317 4.666 4.350 -0.000 0.000 0.281 79 E C 0.737 177.312 176.600 -0.041 0.000 1.037 79 E CA -0.060 56.315 56.400 -0.042 0.000 0.854 79 E CB 0.853 30.526 29.700 -0.045 0.000 1.051 79 E HN 0.799 nan 8.360 nan 0.000 0.409 80 S N 2.453 118.092 115.700 -0.103 0.000 2.626 80 S HA 0.493 4.963 4.470 -0.000 0.000 0.257 80 S C 0.429 174.965 174.600 -0.107 0.000 1.288 80 S CA -0.688 57.442 58.200 -0.116 0.000 0.980 80 S CB 1.068 63.994 63.200 -0.456 0.000 0.975 80 S HN 0.522 nan 8.310 nan 0.000 0.577 81 A N 0.772 123.548 122.820 -0.074 0.000 2.280 81 A HA 0.630 4.950 4.320 -0.000 0.000 0.268 81 A C -2.558 174.963 177.584 -0.105 0.000 1.111 81 A CA -1.852 50.151 52.037 -0.057 0.000 0.814 81 A CB -1.076 17.916 19.000 -0.012 0.000 1.093 81 A HN 0.706 nan 8.150 nan 0.000 0.498 82 P HA 0.255 nan 4.420 nan 0.000 0.267 82 P C -1.131 176.111 177.300 -0.096 0.000 1.209 82 P CA 0.456 63.502 63.100 -0.089 0.000 0.763 82 P CB 0.223 31.887 31.700 -0.061 0.000 0.816 83 L N 4.987 126.135 121.223 -0.126 0.000 2.265 83 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 83 L C 1.023 177.840 176.870 -0.088 0.000 1.033 83 L CA -0.325 54.448 54.840 -0.111 0.000 0.814 83 L CB 0.813 42.776 42.059 -0.161 0.000 1.203 83 L HN 0.323 nan 8.230 nan 0.000 0.423 84 R N 1.799 122.245 120.500 -0.089 0.000 2.944 84 R HA 0.717 5.057 4.340 -0.000 0.000 0.233 84 R C -0.135 176.069 176.300 -0.160 0.000 1.346 84 R CA -0.953 55.083 56.100 -0.107 0.000 1.082 84 R CB 0.925 31.164 30.300 -0.101 0.000 1.434 84 R HN 0.664 nan 8.270 nan 0.000 0.510 85 A N 1.119 123.818 122.820 -0.201 0.000 2.584 85 A HA -0.034 4.285 4.320 -0.000 0.000 0.239 85 A C 0.119 177.392 177.584 -0.519 0.000 1.043 85 A CA 0.548 52.390 52.037 -0.325 0.000 0.756 85 A CB -0.301 18.502 19.000 -0.329 0.000 0.963 85 A HN 0.860 nan 8.150 nan 0.000 0.511 86 R N -0.008 120.057 120.500 -0.724 0.000 3.863 86 R HA -0.185 4.155 4.340 -0.000 0.000 0.313 86 R C -0.559 175.371 176.300 -0.617 0.000 1.202 86 R CA 1.554 56.931 56.100 -1.205 0.000 0.852 86 R CB -1.822 27.431 30.300 -1.743 0.000 1.292 86 R HN 0.899 nan 8.270 nan 0.000 0.519 87 Q N 0.515 120.158 119.800 -0.261 0.000 2.465 87 Q HA 0.529 4.868 4.340 -0.000 0.000 0.237 87 Q C -0.011 176.058 176.000 0.115 0.000 1.051 87 Q CA -0.106 55.665 55.803 -0.052 0.000 0.874 87 Q CB 1.674 30.386 28.738 -0.045 0.000 1.207 87 Q HN 0.318 nan 8.270 nan 0.000 0.508 88 A N 2.713 125.671 122.820 0.230 0.000 2.445 88 A HA 0.388 4.707 4.320 -0.000 0.000 0.242 88 A C -0.793 176.988 177.584 0.328 0.000 1.075 88 A CA 0.205 52.430 52.037 0.313 0.000 0.777 88 A CB 0.178 19.367 19.000 0.315 0.000 1.013 88 A HN 0.689 nan 8.150 nan 0.000 0.493 89 F N 1.471 121.523 119.950 0.170 0.000 2.573 89 F HA 0.587 5.113 4.527 -0.001 0.000 0.316 89 F C -0.040 175.911 175.800 0.252 0.000 1.148 89 F CA -0.315 57.791 58.000 0.177 0.000 0.940 89 F CB 1.338 40.430 39.000 0.154 0.000 1.214 89 F HN 0.783 nan 8.300 nan 0.000 0.448 90 A N 6.110 128.726 122.820 -0.341 0.000 2.312 90 A HA 0.864 5.184 4.320 -0.000 0.000 0.326 90 A C -1.470 175.968 177.584 -0.244 0.000 1.172 90 A CA -0.376 51.536 52.037 -0.208 0.000 0.821 90 A CB 0.474 19.386 19.000 -0.147 0.000 1.166 90 A HN 1.034 nan 8.150 nan 0.000 0.493 91 F N -0.119 119.709 119.950 -0.204 0.000 2.719 91 F HA 0.683 5.209 4.527 -0.001 0.000 0.309 91 F C -0.314 175.469 175.800 -0.029 0.000 1.138 91 F CA -0.763 57.170 58.000 -0.110 0.000 0.943 91 F CB 1.011 40.032 39.000 0.035 0.000 1.304 91 F HN 0.476 nan 8.300 nan 0.000 0.445 92 S N 0.229 115.987 115.700 0.097 0.000 2.565 92 S HA 0.445 4.914 4.470 -0.000 0.000 0.276 92 S C 1.118 175.765 174.600 0.078 0.000 1.326 92 S CA 0.149 58.353 58.200 0.007 0.000 1.045 92 S CB 0.929 64.158 63.200 0.049 0.000 0.918 92 S HN 1.185 nan 8.310 nan 0.000 0.505 93 G N 2.472 111.282 108.800 0.018 0.000 2.679 93 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.212 93 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.212 93 G C 0.767 175.775 174.900 0.181 0.000 1.137 93 G CA 0.145 45.343 45.100 0.163 0.000 0.787 93 G HN 0.760 nan 8.290 nan 0.000 0.534 94 D N 0.163 120.631 120.400 0.114 0.000 2.348 94 D HA 0.081 4.720 4.640 -0.000 0.000 0.211 94 D C 1.073 177.433 176.300 0.102 0.000 0.998 94 D CA 0.211 54.260 54.000 0.083 0.000 0.873 94 D CB 0.432 41.254 40.800 0.036 0.000 0.925 94 D HN 0.121 nan 8.370 nan 0.000 0.524 95 S N 0.609 116.401 115.700 0.154 0.000 2.614 95 S HA 0.073 4.543 4.470 -0.000 0.000 0.265 95 S C 0.331 175.020 174.600 0.149 0.000 1.303 95 S CA -0.406 57.886 58.200 0.153 0.000 1.000 95 S CB 1.941 65.264 63.200 0.206 0.000 0.935 95 S HN 0.037 nan 8.310 nan 0.000 0.551 96 E N 1.742 122.001 120.200 0.099 0.000 2.167 96 E HA 0.380 4.729 4.350 -0.000 0.000 0.284 96 E C -1.448 175.185 176.600 0.054 0.000 1.016 96 E CA -0.230 56.215 56.400 0.075 0.000 0.817 96 E CB 0.951 30.678 29.700 0.045 0.000 1.080 96 E HN 0.295 nan 8.360 nan 0.000 0.397 97 V N 5.163 125.102 119.914 0.043 0.000 2.588 97 V HA 0.248 4.368 4.120 -0.000 0.000 0.304 97 V C -0.279 175.721 176.094 -0.156 0.000 1.042 97 V CA -0.850 61.396 62.300 -0.089 0.000 0.877 97 V CB 1.893 33.618 31.823 -0.164 0.000 0.996 97 V HN 0.615 nan 8.190 nan 0.000 0.425 98 H N 3.390 122.273 119.070 -0.311 0.000 2.538 98 H HA 0.469 5.025 4.556 -0.000 0.000 0.353 98 H C -1.243 173.811 175.328 -0.457 0.000 1.109 98 H CA -0.373 55.486 56.048 -0.314 0.000 1.192 98 H CB 1.924 31.584 29.762 -0.170 0.000 1.555 98 H HN 0.810 nan 8.280 nan 0.000 0.518 99 C N 5.043 123.674 119.300 -1.114 0.000 2.303 99 C HA 0.545 5.005 4.460 -0.000 0.000 0.326 99 C C -0.188 174.469 174.990 -0.556 0.000 1.285 99 C CA -0.054 58.489 59.018 -0.793 0.000 1.675 99 C CB -0.096 27.190 27.740 -0.757 0.000 2.289 99 C HN 0.853 nan 8.230 nan 0.000 0.512 100 T N 7.560 121.955 114.554 -0.266 0.000 2.772 100 T HA 0.400 4.750 4.350 -0.000 0.000 0.288 100 T C -0.290 174.364 174.700 -0.077 0.000 0.994 100 T CA -0.147 61.894 62.100 -0.098 0.000 0.951 100 T CB 0.732 69.594 68.868 -0.009 0.000 0.933 100 T HN 0.608 nan 8.240 nan 0.000 0.447 101 L N 4.233 125.432 121.223 -0.040 0.000 2.367 101 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 101 L C 1.383 178.240 176.870 -0.022 0.000 1.129 101 L CA -0.398 54.428 54.840 -0.023 0.000 0.839 101 L CB 0.642 42.700 42.059 -0.002 0.000 1.133 101 L HN 0.623 nan 8.230 nan 0.000 0.453 102 L N 1.884 123.090 121.223 -0.028 0.000 2.341 102 L HA 0.104 4.443 4.340 -0.000 0.000 0.214 102 L C 0.316 177.175 176.870 -0.019 0.000 1.115 102 L CA 0.682 55.505 54.840 -0.027 0.000 0.820 102 L CB 0.018 42.055 42.059 -0.037 0.000 0.944 102 L HN 0.693 nan 8.230 nan 0.000 0.452 103 D N 0.018 120.409 120.400 -0.015 0.000 3.595 103 D HA 0.329 4.969 4.640 -0.000 0.000 0.253 103 D C -0.121 176.175 176.300 -0.008 0.000 1.395 103 D CA 0.737 54.730 54.000 -0.011 0.000 0.820 103 D CB 0.209 41.000 40.800 -0.014 0.000 1.431 103 D HN 0.225 nan 8.370 nan 0.000 0.690 104 G N 0.546 109.343 108.800 -0.005 0.000 2.663 104 G HA2 0.365 4.325 3.960 -0.000 0.000 0.686 104 G HA3 0.365 4.325 3.960 -0.000 0.000 0.686 104 G C 0.176 175.076 174.900 -0.001 0.000 1.288 104 G CA -0.207 44.892 45.100 -0.003 0.000 0.836 104 G HN 0.778 nan 8.290 nan 0.000 0.584 105 A N -0.373 122.446 122.820 -0.002 0.000 2.547 105 A HA 0.606 4.926 4.320 -0.000 0.000 0.233 105 A C 0.971 178.557 177.584 0.004 0.000 1.067 105 A CA 1.193 53.228 52.037 -0.003 0.000 0.763 105 A CB -0.221 18.769 19.000 -0.015 0.000 1.007 105 A HN 2.197 nan 8.150 nan 0.000 0.506 106 I N -2.106 118.471 120.570 0.012 0.000 3.279 106 I HA 0.777 4.947 4.170 -0.000 0.000 0.315 106 I C -0.503 175.636 176.117 0.037 0.000 1.187 106 I CA -1.273 60.042 61.300 0.025 0.000 0.953 106 I CB 2.142 40.162 38.000 0.033 0.000 1.279 106 I HN 0.587 nan 8.210 nan 0.000 0.465 107 R N 1.506 122.040 120.500 0.058 0.000 2.599 107 R HA 0.511 4.851 4.340 -0.000 0.000 0.295 107 R C -1.688 174.670 176.300 0.098 0.000 0.963 107 R CA -0.728 55.421 56.100 0.082 0.000 0.883 107 R CB 1.965 32.339 30.300 0.124 0.000 1.171 107 R HN 0.836 nan 8.270 nan 0.000 0.450 108 D N 1.171 121.637 120.400 0.109 0.000 2.533 108 D HA 0.326 4.966 4.640 -0.000 0.000 0.247 108 D C -1.169 175.222 176.300 0.151 0.000 1.056 108 D CA -0.623 53.459 54.000 0.137 0.000 1.054 108 D CB 1.099 41.987 40.800 0.146 0.000 1.400 108 D HN 0.262 nan 8.370 nan 0.000 0.533 109 F N 0.543 120.483 119.950 -0.017 0.000 2.518 109 F HA 0.510 5.037 4.527 -0.000 0.000 0.323 109 F C -1.385 174.360 175.800 -0.091 0.000 1.129 109 F CA -0.645 57.266 58.000 -0.148 0.000 0.920 109 F CB 1.446 40.363 39.000 -0.137 0.000 1.160 109 F HN 0.205 nan 8.300 nan 0.000 0.440 110 N N 6.657 124.937 118.700 -0.699 0.000 2.258 110 N HA 0.459 5.199 4.740 -0.000 0.000 0.299 110 N C -1.853 173.227 175.510 -0.717 0.000 1.047 110 N CA -0.522 52.194 53.050 -0.558 0.000 0.814 110 N CB 2.971 41.250 38.487 -0.347 0.000 1.413 110 N HN 0.683 nan 8.380 nan 0.000 0.478 111 L N 3.295 124.211 121.223 -0.513 0.000 2.341 111 L HA 0.626 4.966 4.340 -0.000 0.000 0.278 111 L C -1.203 175.515 176.870 -0.253 0.000 1.005 111 L CA -0.622 53.988 54.840 -0.383 0.000 0.818 111 L CB 1.197 43.087 42.059 -0.282 0.000 1.259 111 L HN 0.483 nan 8.230 nan 0.000 0.418 112 I N 5.506 125.953 120.570 -0.204 0.000 2.499 112 I HA 0.397 4.566 4.170 -0.000 0.000 0.288 112 I C -1.326 174.883 176.117 0.153 0.000 1.048 112 I CA -0.659 60.529 61.300 -0.186 0.000 1.062 112 I CB 1.879 39.590 38.000 -0.481 0.000 1.238 112 I HN 0.537 nan 8.210 nan 0.000 0.426 113 Y N 3.907 124.291 120.300 0.140 0.000 2.588 113 Y HA 0.847 5.397 4.550 -0.000 0.000 0.343 113 Y C -0.761 175.440 175.900 0.501 0.000 1.065 113 Y CA -1.481 56.827 58.100 0.347 0.000 1.038 113 Y CB 1.423 39.999 38.460 0.194 0.000 1.297 113 Y HN 0.518 nan 8.280 nan 0.000 0.467 114 A N 4.014 127.213 122.820 0.632 0.000 2.343 114 A HA 0.400 4.719 4.320 -0.000 0.000 0.305 114 A C -1.881 175.862 177.584 0.264 0.000 1.308 114 A CA -1.649 50.538 52.037 0.249 0.000 0.949 114 A CB -0.206 18.901 19.000 0.177 0.000 1.148 114 A HN 0.687 nan 8.150 nan 0.000 0.545 115 P HA -0.166 nan 4.420 nan 0.000 0.220 115 P C 1.094 178.449 177.300 0.092 0.000 1.148 115 P CA 0.992 64.165 63.100 0.121 0.000 0.803 115 P CB 0.268 31.940 31.700 -0.046 0.000 0.782 116 R N -0.000 120.506 120.500 0.010 0.000 2.189 116 R HA 0.021 4.361 4.340 -0.000 0.000 0.218 116 R C 2.263 178.547 176.300 -0.027 0.000 1.074 116 R CA 1.075 57.164 56.100 -0.017 0.000 0.991 116 R CB -0.211 30.055 30.300 -0.057 0.000 0.883 116 R HN 0.274 nan 8.270 nan 0.000 0.457 117 R N -1.305 119.174 120.500 -0.034 0.000 2.476 117 R HA 0.246 4.585 4.340 -0.000 0.000 0.276 117 R C -0.254 175.786 176.300 -0.433 0.000 0.941 117 R CA -0.084 55.891 56.100 -0.209 0.000 1.088 117 R CB 0.734 30.881 30.300 -0.256 0.000 1.216 117 R HN 0.136 nan 8.270 nan 0.000 0.533 118 H N 0.693 119.871 119.070 0.180 0.000 2.974 118 H HA 0.376 4.931 4.556 -0.000 0.000 0.366 118 H C -0.631 174.747 175.328 0.083 0.000 1.155 118 H CA -0.835 55.301 56.048 0.148 0.000 1.186 118 H CB 2.120 32.003 29.762 0.202 0.000 1.799 118 H HN -0.134 nan 8.280 nan 0.000 0.541 119 R N 0.875 121.442 120.500 0.111 0.000 2.457 119 R HA 0.723 5.062 4.340 -0.000 0.000 0.284 119 R C -0.560 175.645 176.300 -0.158 0.000 1.024 119 R CA -0.570 55.534 56.100 0.007 0.000 1.025 119 R CB 1.359 31.664 30.300 0.008 0.000 1.063 119 R HN 0.664 nan 8.270 nan 0.000 0.493 120 A N 2.246 124.909 122.820 -0.262 0.000 2.515 120 A HA 0.641 4.960 4.320 -0.000 0.000 0.298 120 A C -1.222 176.193 177.584 -0.282 0.000 1.059 120 A CA -0.701 51.064 52.037 -0.453 0.000 0.698 120 A CB 1.810 20.166 19.000 -1.073 0.000 1.289 120 A HN 0.715 nan 8.150 nan 0.000 0.404 121 R N 1.016 121.349 120.500 -0.279 0.000 2.673 121 R HA 0.752 5.092 4.340 -0.000 0.000 0.281 121 R C -2.306 173.853 176.300 -0.235 0.000 0.991 121 R CA -0.604 55.371 56.100 -0.209 0.000 0.896 121 R CB 1.731 31.920 30.300 -0.185 0.000 1.201 121 R HN 0.809 nan 8.270 nan 0.000 0.457 122 L N 3.186 124.298 121.223 -0.185 0.000 2.476 122 L HA 0.469 4.808 4.340 -0.000 0.000 0.269 122 L C -1.759 175.014 176.870 -0.162 0.000 0.965 122 L CA -0.248 54.477 54.840 -0.193 0.000 0.845 122 L CB 1.921 43.895 42.059 -0.141 0.000 1.259 122 L HN 0.758 nan 8.230 nan 0.000 0.403 123 Q N 3.949 123.610 119.800 -0.233 0.000 2.268 123 Q HA 0.307 4.647 4.340 -0.000 0.000 0.266 123 Q C -2.061 173.841 176.000 -0.162 0.000 1.006 123 Q CA -0.592 55.126 55.803 -0.143 0.000 0.824 123 Q CB 1.593 30.245 28.738 -0.144 0.000 1.306 123 Q HN 0.691 nan 8.270 nan 0.000 0.424 124 W N 4.696 126.031 121.300 0.058 0.000 2.311 124 W HA 0.452 5.112 4.660 -0.001 0.000 0.310 124 W C -0.591 176.103 176.519 0.292 0.000 1.274 124 W CA -0.165 57.277 57.345 0.161 0.000 1.215 124 W CB 0.639 30.152 29.460 0.088 0.000 1.227 124 W HN 0.440 nan 8.180 nan 0.000 0.523 125 L N 3.754 125.289 121.223 0.520 0.000 2.381 125 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 125 L C -0.070 176.833 176.870 0.055 0.000 0.997 125 L CA -1.318 53.677 54.840 0.259 0.000 0.818 125 L CB 2.068 44.163 42.059 0.060 0.000 1.310 125 L HN 0.270 nan 8.230 nan 0.000 0.416 126 R N 1.861 122.103 120.500 -0.431 0.000 2.215 126 R HA 0.509 4.849 4.340 -0.000 0.000 0.336 126 R C -1.285 174.777 176.300 -0.395 0.000 0.996 126 R CA -0.519 55.033 56.100 -0.913 0.000 0.847 126 R CB 1.166 30.577 30.300 -1.482 0.000 1.127 126 R HN 0.433 nan 8.270 nan 0.000 0.465 127 V N 5.856 125.614 119.914 -0.260 0.000 2.389 127 V HA 0.144 4.264 4.120 -0.000 0.000 0.264 127 V C -0.111 175.903 176.094 -0.133 0.000 1.049 127 V CA -0.157 62.069 62.300 -0.124 0.000 0.932 127 V CB 0.957 32.754 31.823 -0.044 0.000 1.011 127 V HN 0.794 nan 8.190 nan 0.000 0.475 128 E N 4.419 124.552 120.200 -0.112 0.000 2.325 128 E HA 0.636 4.986 4.350 -0.000 0.000 0.248 128 E C 0.531 177.083 176.600 -0.079 0.000 0.912 128 E CA -0.157 56.184 56.400 -0.098 0.000 0.782 128 E CB 1.616 31.250 29.700 -0.109 0.000 1.264 128 E HN 0.750 nan 8.360 nan 0.000 0.417 129 G N 3.836 112.582 108.800 -0.090 0.000 3.226 129 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.270 129 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.270 129 G C -0.271 174.582 174.900 -0.079 0.000 1.592 129 G CA 0.083 45.116 45.100 -0.110 0.000 1.055 129 G HN 0.551 nan 8.290 nan 0.000 0.582 130 E N -0.160 120.012 120.200 -0.047 0.000 2.393 130 E HA 0.651 5.001 4.350 -0.000 0.000 0.273 130 E C -1.105 175.503 176.600 0.014 0.000 0.918 130 E CA -0.540 55.849 56.400 -0.019 0.000 0.773 130 E CB 2.549 32.237 29.700 -0.019 0.000 1.275 130 E HN 1.159 nan 8.360 nan 0.000 0.451 131 L N -0.201 121.051 121.223 0.048 0.000 2.556 131 L HA 0.681 5.021 4.340 -0.000 0.000 0.257 131 L C -1.746 175.217 176.870 0.154 0.000 0.955 131 L CA -0.729 54.176 54.840 0.108 0.000 0.850 131 L CB 1.970 44.102 42.059 0.121 0.000 1.398 131 L HN 0.552 nan 8.230 nan 0.000 0.412 132 D N 0.393 120.923 120.400 0.216 0.000 2.596 132 D HA 0.705 5.345 4.640 -0.000 0.000 0.262 132 D C -1.401 175.134 176.300 0.392 0.000 1.210 132 D CA -0.150 53.966 54.000 0.193 0.000 0.873 132 D CB 2.094 42.980 40.800 0.143 0.000 1.408 132 D HN 0.902 nan 8.370 nan 0.000 0.441 133 W N -0.990 120.419 121.300 0.183 0.000 2.989 133 W HA 0.621 5.281 4.660 -0.000 0.000 0.344 133 W C -2.090 174.528 176.519 0.164 0.000 1.233 133 W CA -0.930 56.529 57.345 0.189 0.000 1.187 133 W CB 0.432 29.977 29.460 0.143 0.000 1.443 133 W HN 0.351 nan 8.180 nan 0.000 0.573 134 H N 0.288 119.544 119.070 0.311 0.000 2.495 134 H HA 0.796 5.351 4.556 -0.001 0.000 0.348 134 H C 0.224 175.775 175.328 0.373 0.000 1.113 134 H CA -0.014 56.145 56.048 0.186 0.000 1.195 134 H CB 2.036 31.826 29.762 0.045 0.000 1.521 134 H HN 0.905 nan 8.280 nan 0.000 0.509 135 G N 0.086 109.157 108.800 0.452 0.000 2.698 135 G HA2 0.352 4.311 3.960 -0.000 0.000 0.293 135 G HA3 0.352 4.311 3.960 -0.000 0.000 0.293 135 G C -0.090 174.991 174.900 0.302 0.000 1.437 135 G CA -0.706 44.648 45.100 0.422 0.000 0.852 135 G HN 0.542 nan 8.290 nan 0.000 0.499 136 T N 0.715 115.400 114.554 0.218 0.000 3.054 136 T HA 0.428 4.778 4.350 -0.000 0.000 0.255 136 T C 1.358 176.149 174.700 0.151 0.000 1.035 136 T CA 0.613 62.809 62.100 0.161 0.000 0.941 136 T CB 0.186 69.121 68.868 0.111 0.000 1.026 136 T HN 1.055 nan 8.240 nan 0.000 0.533 137 A N 1.960 124.878 122.820 0.163 0.000 2.587 137 A HA 0.218 4.538 4.320 -0.000 0.000 0.235 137 A C 1.691 179.353 177.584 0.130 0.000 1.044 137 A CA 0.366 52.471 52.037 0.114 0.000 0.754 137 A CB 0.110 19.155 19.000 0.074 0.000 0.968 137 A HN 0.469 nan 8.150 nan 0.000 0.509 138 S N 1.150 116.909 115.700 0.098 0.000 2.461 138 S HA 0.086 4.556 4.470 -0.000 0.000 0.228 138 S C 0.648 175.314 174.600 0.109 0.000 1.005 138 S CA 1.039 59.306 58.200 0.113 0.000 0.942 138 S CB -0.073 63.194 63.200 0.113 0.000 0.776 138 S HN 0.726 nan 8.310 nan 0.000 0.514 139 T N 2.218 116.800 114.554 0.047 0.000 2.881 139 T HA 0.656 5.006 4.350 -0.000 0.000 0.290 139 T C -1.532 173.096 174.700 -0.120 0.000 1.000 139 T CA -0.536 61.550 62.100 -0.024 0.000 0.978 139 T CB 1.836 70.633 68.868 -0.118 0.000 0.997 139 T HN 0.254 nan 8.240 nan 0.000 0.443 140 L N 4.427 125.581 121.223 -0.116 0.000 2.381 140 L HA 0.733 5.073 4.340 -0.000 0.000 0.274 140 L C -1.856 174.861 176.870 -0.255 0.000 0.988 140 L CA -0.609 54.089 54.840 -0.238 0.000 0.824 140 L CB 1.212 43.040 42.059 -0.386 0.000 1.263 140 L HN 0.602 nan 8.230 nan 0.000 0.410 141 L N 5.951 127.000 121.223 -0.291 0.000 2.325 141 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 141 L C -1.068 175.709 176.870 -0.155 0.000 1.004 141 L CA -0.527 54.190 54.840 -0.205 0.000 0.823 141 L CB 1.802 43.703 42.059 -0.263 0.000 1.236 141 L HN 0.465 nan 8.230 nan 0.000 0.415 142 L N 4.646 125.815 121.223 -0.089 0.000 2.318 142 L HA 0.458 4.798 4.340 -0.000 0.000 0.277 142 L C -1.255 175.630 176.870 0.024 0.000 1.008 142 L CA -0.267 54.532 54.840 -0.069 0.000 0.846 142 L CB 1.351 43.361 42.059 -0.083 0.000 1.220 142 L HN 0.446 nan 8.230 nan 0.000 0.423 143 F N 4.689 124.534 119.950 -0.175 0.000 2.410 143 F HA 0.664 5.190 4.527 -0.000 0.000 0.349 143 F C 0.138 175.844 175.800 -0.157 0.000 1.117 143 F CA -0.575 57.317 58.000 -0.180 0.000 1.104 143 F CB 1.458 40.196 39.000 -0.436 0.000 1.122 143 F HN 0.588 nan 8.300 nan 0.000 0.483 144 A N 6.206 128.619 122.820 -0.679 0.000 2.260 144 A HA 0.267 4.586 4.320 -0.000 0.000 0.314 144 A C 0.739 177.903 177.584 -0.699 0.000 1.257 144 A CA -0.495 51.270 52.037 -0.453 0.000 0.871 144 A CB 0.992 19.858 19.000 -0.224 0.000 1.166 144 A HN 0.993 nan 8.150 nan 0.000 0.522 145 Q N 1.654 121.324 119.800 -0.216 0.000 2.187 145 Q HA -0.033 4.307 4.340 -0.000 0.000 0.199 145 Q C 0.298 176.372 176.000 0.123 0.000 0.957 145 Q CA 1.206 57.036 55.803 0.045 0.000 0.857 145 Q CB 0.122 29.062 28.738 0.336 0.000 0.929 145 Q HN 0.868 nan 8.270 nan 0.000 0.453 146 Q N 0.511 120.358 119.800 0.078 0.000 2.416 146 Q HA 0.245 4.584 4.340 -0.000 0.000 0.279 146 Q C -1.274 174.729 176.000 0.004 0.000 1.101 146 Q CA -0.876 54.960 55.803 0.054 0.000 0.830 146 Q CB 1.859 30.654 28.738 0.094 0.000 1.402 146 Q HN 0.177 nan 8.270 nan 0.000 0.445 147 D N -0.285 120.111 120.400 -0.008 0.000 2.360 147 D HA 0.260 4.900 4.640 -0.000 0.000 0.242 147 D C 0.629 176.925 176.300 -0.007 0.000 1.184 147 D CA 0.824 54.812 54.000 -0.020 0.000 0.930 147 D CB 0.923 41.707 40.800 -0.027 0.000 1.161 147 D HN 0.842 nan 8.370 nan 0.000 0.447 148 G N -0.398 108.397 108.800 -0.010 0.000 2.159 148 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 148 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 148 G C 0.053 174.966 174.900 0.021 0.000 0.986 148 G CA -0.185 44.917 45.100 0.004 0.000 0.651 148 G HN 0.448 nan 8.290 nan 0.000 0.523 149 V N 1.350 121.271 119.914 0.011 0.000 2.406 149 V HA 0.728 4.848 4.120 -0.000 0.000 0.272 149 V C 0.751 176.858 176.094 0.021 0.000 1.043 149 V CA 0.044 62.356 62.300 0.019 0.000 0.915 149 V CB 1.281 33.112 31.823 0.013 0.000 0.988 149 V HN 1.064 nan 8.190 nan 0.000 0.466 150 A N 6.162 128.999 122.820 0.030 0.000 2.324 150 A HA 0.855 5.175 4.320 -0.000 0.000 0.330 150 A C -0.683 176.916 177.584 0.026 0.000 1.165 150 A CA -0.537 51.515 52.037 0.025 0.000 0.813 150 A CB 0.924 19.939 19.000 0.026 0.000 1.197 150 A HN 0.836 nan 8.150 nan 0.000 0.484 151 I N 1.777 122.367 120.570 0.033 0.000 2.509 151 I HA 0.566 4.736 4.170 -0.000 0.000 0.293 151 I C -0.200 175.932 176.117 0.024 0.000 1.020 151 I CA -0.224 61.108 61.300 0.053 0.000 1.088 151 I CB 2.106 40.175 38.000 0.115 0.000 1.267 151 I HN 0.760 nan 8.210 nan 0.000 0.430 152 S N 7.291 122.975 115.700 -0.027 0.000 2.542 152 S HA 0.762 5.232 4.470 -0.000 0.000 0.293 152 S C -1.130 173.321 174.600 -0.248 0.000 1.089 152 S CA -0.778 57.347 58.200 -0.124 0.000 0.961 152 S CB 2.207 65.309 63.200 -0.164 0.000 1.062 152 S HN 0.557 nan 8.310 nan 0.000 0.483 153 L N 2.267 123.273 121.223 -0.362 0.000 2.409 153 L HA 0.539 4.879 4.340 -0.000 0.000 0.272 153 L C -0.147 176.439 176.870 -0.474 0.000 0.980 153 L CA 0.241 54.675 54.840 -0.677 0.000 0.826 153 L CB 1.294 42.828 42.059 -0.875 0.000 1.268 153 L HN 0.811 nan 8.230 nan 0.000 0.407 154 Q N 4.099 123.617 119.800 -0.470 0.000 2.457 154 Q HA -0.227 4.113 4.340 -0.000 0.000 0.283 154 Q C 1.031 176.909 176.000 -0.203 0.000 1.234 154 Q CA 1.274 56.914 55.803 -0.272 0.000 0.877 154 Q CB -2.042 26.561 28.738 -0.224 0.000 1.250 154 Q HN 1.477 nan 8.270 nan 0.000 0.481 155 G N -0.929 107.721 108.800 -0.250 0.000 2.205 155 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.261 155 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.261 155 G C 0.051 174.864 174.900 -0.146 0.000 0.980 155 G CA 0.520 45.514 45.100 -0.177 0.000 0.632 155 G HN 0.392 nan 8.290 nan 0.000 0.533 156 Q N 1.018 120.724 119.800 -0.158 0.000 2.314 156 Q HA 0.423 4.763 4.340 -0.000 0.000 0.259 156 Q C -2.614 173.321 176.000 -0.109 0.000 0.951 156 Q CA -1.996 53.737 55.803 -0.116 0.000 0.909 156 Q CB 1.851 30.526 28.738 -0.105 0.000 1.236 156 Q HN 0.168 nan 8.270 nan 0.000 0.444 157 P HA -0.004 nan 4.420 nan 0.000 0.268 157 P C -0.076 177.203 177.300 -0.035 0.000 1.204 157 P CA 0.002 63.070 63.100 -0.053 0.000 0.768 157 P CB 0.724 32.402 31.700 -0.037 0.000 0.842 158 R N 1.816 122.308 120.500 -0.012 0.000 2.476 158 R HA 0.465 4.804 4.340 -0.000 0.000 0.276 158 R C 0.903 177.220 176.300 0.029 0.000 0.941 158 R CA -0.012 56.095 56.100 0.012 0.000 1.088 158 R CB 0.348 30.671 30.300 0.038 0.000 1.216 158 R HN 0.754 nan 8.270 nan 0.000 0.533 159 G N 0.374 109.187 108.800 0.023 0.000 2.369 159 G HA2 0.014 3.974 3.960 -0.000 0.000 0.295 159 G HA3 0.014 3.974 3.960 -0.000 0.000 0.295 159 G C -1.900 173.013 174.900 0.022 0.000 1.298 159 G CA -0.848 44.266 45.100 0.024 0.000 0.940 159 G HN 0.026 nan 8.290 nan 0.000 0.536 160 Q N -1.128 118.682 119.800 0.016 0.000 2.389 160 Q HA 0.725 5.065 4.340 -0.000 0.000 0.277 160 Q C -1.644 174.360 176.000 0.006 0.000 1.082 160 Q CA -0.860 54.950 55.803 0.010 0.000 0.810 160 Q CB 2.055 30.794 28.738 0.002 0.000 1.374 160 Q HN 0.521 nan 8.270 nan 0.000 0.422 161 L N 2.131 123.353 121.223 -0.001 0.000 2.322 161 L HA 0.794 5.133 4.340 -0.000 0.000 0.281 161 L C -0.405 176.448 176.870 -0.030 0.000 1.014 161 L CA -0.135 54.696 54.840 -0.015 0.000 0.815 161 L CB 1.483 43.526 42.059 -0.026 0.000 1.247 161 L HN 0.791 nan 8.230 nan 0.000 0.421 162 A N 2.479 125.276 122.820 -0.038 0.000 2.256 162 A HA 0.861 5.181 4.320 -0.000 0.000 0.318 162 A C -0.010 177.537 177.584 -0.062 0.000 1.103 162 A CA -0.258 51.751 52.037 -0.047 0.000 0.860 162 A CB 0.506 19.476 19.000 -0.049 0.000 1.182 162 A HN 0.867 nan 8.150 nan 0.000 0.501 163 A N -0.068 122.712 122.820 -0.066 0.000 2.580 163 A HA 0.345 4.665 4.320 -0.000 0.000 0.244 163 A C 0.707 178.284 177.584 -0.012 0.000 1.045 163 A CA 1.337 53.334 52.037 -0.068 0.000 0.761 163 A CB -1.097 17.831 19.000 -0.121 0.000 0.962 163 A HN 1.354 nan 8.150 nan 0.000 0.512 164 H N -0.527 118.381 119.070 -0.271 0.000 3.641 164 H HA -0.162 4.393 4.556 -0.000 0.000 0.193 164 H C -0.279 175.017 175.328 -0.053 0.000 1.013 164 H CA 0.679 56.597 56.048 -0.216 0.000 1.212 164 H CB -0.965 28.882 29.762 0.142 0.000 1.089 164 H HN 0.816 nan 8.280 nan 0.000 0.339 165 D N 0.252 120.643 120.400 -0.016 0.000 2.358 165 D HA 0.350 4.990 4.640 -0.000 0.000 0.244 165 D C 0.288 176.648 176.300 0.099 0.000 1.163 165 D CA 0.148 54.186 54.000 0.064 0.000 0.945 165 D CB 1.505 42.305 40.800 0.000 0.000 1.152 165 D HN 0.216 nan 8.370 nan 0.000 0.451 166 C N 1.522 120.952 119.300 0.217 0.000 2.701 166 C HA 0.504 4.964 4.460 -0.000 0.000 0.336 166 C C -0.754 174.326 174.990 0.149 0.000 1.123 166 C CA -0.846 58.298 59.018 0.210 0.000 1.326 166 C CB 0.076 28.038 27.740 0.369 0.000 1.833 166 C HN 0.605 nan 8.230 nan 0.000 0.473 167 L N 5.510 126.785 121.223 0.087 0.000 2.349 167 L HA 0.716 5.055 4.340 -0.000 0.000 0.275 167 L C -0.284 176.620 176.870 0.058 0.000 1.115 167 L CA 0.128 55.012 54.840 0.073 0.000 0.820 167 L CB 0.773 42.860 42.059 0.046 0.000 1.135 167 L HN 0.887 nan 8.230 nan 0.000 0.445 168 C N 5.514 124.865 119.300 0.086 0.000 2.397 168 C HA 0.873 5.333 4.460 -0.000 0.000 0.325 168 C C -0.094 174.963 174.990 0.111 0.000 1.201 168 C CA -0.296 58.773 59.018 0.084 0.000 1.377 168 C CB 0.165 27.991 27.740 0.143 0.000 2.038 168 C HN 0.953 nan 8.230 nan 0.000 0.457 169 A N 5.532 128.411 122.820 0.099 0.000 2.343 169 A HA 0.835 5.155 4.320 -0.000 0.000 0.308 169 A C -0.823 176.850 177.584 0.147 0.000 1.092 169 A CA -0.339 51.798 52.037 0.166 0.000 0.751 169 A CB 0.881 20.063 19.000 0.304 0.000 1.203 169 A HN 0.888 nan 8.150 nan 0.000 0.452 170 E N 0.421 120.716 120.200 0.158 0.000 2.369 170 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 170 E C 0.485 177.170 176.600 0.141 0.000 0.909 170 E CA -0.548 55.949 56.400 0.162 0.000 0.775 170 E CB 1.852 31.669 29.700 0.196 0.000 1.270 170 E HN 1.551 nan 8.360 nan 0.000 0.445 171 G N 1.363 110.245 108.800 0.137 0.000 2.179 171 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.257 171 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.257 171 G C 0.066 175.025 174.900 0.099 0.000 1.010 171 G CA 0.129 45.296 45.100 0.111 0.000 0.736 171 G HN 0.301 nan 8.290 nan 0.000 0.513 172 L N -0.218 121.075 121.223 0.118 0.000 2.456 172 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 172 L C 0.852 177.775 176.870 0.087 0.000 1.189 172 L CA 0.285 55.191 54.840 0.110 0.000 0.846 172 L CB 0.681 42.842 42.059 0.171 0.000 1.111 172 L HN 0.329 nan 8.230 nan 0.000 0.475 173 Q N 2.179 122.014 119.800 0.059 0.000 2.330 173 Q HA 0.618 4.958 4.340 -0.000 0.000 0.269 173 Q C 0.222 176.246 176.000 0.039 0.000 1.022 173 Q CA -0.331 55.502 55.803 0.049 0.000 0.796 173 Q CB 2.236 30.996 28.738 0.036 0.000 1.271 173 Q HN 0.830 nan 8.270 nan 0.000 0.450 174 G N 1.448 110.276 108.800 0.048 0.000 2.741 174 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.222 174 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.222 174 G C -0.786 174.148 174.900 0.057 0.000 1.364 174 G CA -1.002 44.124 45.100 0.043 0.000 0.866 174 G HN 0.561 nan 8.290 nan 0.000 0.555 175 L N 0.984 122.239 121.223 0.054 0.000 2.462 175 L HA 0.239 4.579 4.340 -0.000 0.000 0.272 175 L C 0.212 177.109 176.870 0.045 0.000 1.166 175 L CA 0.076 54.963 54.840 0.079 0.000 0.880 175 L CB 0.540 42.645 42.059 0.076 0.000 1.142 175 L HN 0.582 nan 8.230 nan 0.000 0.473 176 Q N 3.998 123.825 119.800 0.045 0.000 2.309 176 Q HA 0.294 4.633 4.340 -0.000 0.000 0.264 176 Q C -0.894 174.977 176.000 -0.215 0.000 1.008 176 Q CA -0.385 55.325 55.803 -0.155 0.000 0.853 176 Q CB 2.150 30.750 28.738 -0.230 0.000 1.314 176 Q HN 0.588 nan 8.270 nan 0.000 0.448 177 H N 1.681 120.417 119.070 -0.557 0.000 2.623 177 H HA 0.325 4.881 4.556 -0.000 0.000 0.299 177 H C -1.219 173.642 175.328 -0.778 0.000 1.052 177 H CA -0.548 55.070 56.048 -0.717 0.000 1.231 177 H CB 0.599 30.013 29.762 -0.581 0.000 1.389 177 H HN 0.502 nan 8.280 nan 0.000 0.469 178 W N 5.109 125.978 121.300 -0.717 0.000 2.469 178 W HA 0.423 5.083 4.660 -0.001 0.000 0.320 178 W C -0.117 175.891 176.519 -0.852 0.000 1.086 178 W CA -0.932 55.863 57.345 -0.917 0.000 1.211 178 W CB 1.286 29.836 29.460 -1.517 0.000 1.298 178 W HN 0.419 nan 8.180 nan 0.000 0.525 179 R N 3.795 124.086 120.500 -0.348 0.000 2.538 179 R HA 0.572 4.912 4.340 -0.000 0.000 0.292 179 R C -1.591 174.654 176.300 -0.092 0.000 1.008 179 R CA -0.561 55.392 56.100 -0.245 0.000 0.896 179 R CB 0.993 31.103 30.300 -0.317 0.000 1.187 179 R HN 0.626 nan 8.270 nan 0.000 0.440 180 L N 2.623 123.840 121.223 -0.010 0.000 2.329 180 L HA 0.581 4.921 4.340 -0.000 0.000 0.279 180 L C -0.037 176.843 176.870 0.017 0.000 1.014 180 L CA -0.851 54.010 54.840 0.036 0.000 0.814 180 L CB 2.107 44.229 42.059 0.106 0.000 1.257 180 L HN 0.612 nan 8.230 nan 0.000 0.424 181 T N 1.581 116.142 114.554 0.012 0.000 2.900 181 T HA 0.865 5.215 4.350 -0.000 0.000 0.295 181 T C -1.399 173.316 174.700 0.025 0.000 1.044 181 T CA -0.345 61.755 62.100 0.001 0.000 0.995 181 T CB 1.827 70.691 68.868 -0.008 0.000 1.072 181 T HN 0.823 nan 8.240 nan 0.000 0.473 182 A N 2.972 125.800 122.820 0.013 0.000 2.577 182 A HA 0.626 4.945 4.320 -0.000 0.000 0.297 182 A C -0.596 177.013 177.584 0.043 0.000 1.060 182 A CA -0.473 51.602 52.037 0.064 0.000 0.697 182 A CB 0.937 19.951 19.000 0.023 0.000 1.281 182 A HN 0.967 nan 8.150 nan 0.000 0.402 183 H N 0.535 119.591 119.070 -0.024 0.000 2.273 183 H HA 0.188 4.744 4.556 -0.001 0.000 0.311 183 H C 0.545 175.857 175.328 -0.027 0.000 1.057 183 H CA 1.418 57.452 56.048 -0.023 0.000 1.360 183 H CB 0.191 29.942 29.762 -0.018 0.000 1.414 183 H HN 0.620 nan 8.280 nan 0.000 0.516 184 E N 2.144 122.416 120.200 0.120 0.000 2.289 184 E HA 0.126 4.476 4.350 -0.000 0.000 0.278 184 E C -2.301 174.303 176.600 0.007 0.000 1.032 184 E CA -1.847 54.580 56.400 0.045 0.000 0.854 184 E CB 0.712 30.434 29.700 0.037 0.000 1.046 184 E HN 0.130 nan 8.360 nan 0.000 0.409 185 P HA -0.081 nan 4.420 nan 0.000 0.263 185 P C -1.422 175.834 177.300 -0.074 0.000 1.162 185 P CA 0.588 63.636 63.100 -0.087 0.000 0.758 185 P CB 0.500 32.137 31.700 -0.105 0.000 0.773 186 A N 3.030 125.778 122.820 -0.119 0.000 2.459 186 A HA 0.491 4.810 4.320 -0.000 0.000 0.296 186 A C -1.662 175.888 177.584 -0.058 0.000 1.039 186 A CA -0.613 51.403 52.037 -0.034 0.000 0.698 186 A CB 0.758 19.763 19.000 0.008 0.000 1.261 186 A HN 0.445 nan 8.150 nan 0.000 0.405 187 W N 1.819 123.169 121.300 0.083 0.000 2.315 187 W HA 0.505 5.165 4.660 -0.000 0.000 0.316 187 W C 0.331 176.968 176.519 0.198 0.000 1.211 187 W CA 0.098 57.543 57.345 0.166 0.000 1.201 187 W CB 1.848 31.414 29.460 0.177 0.000 1.184 187 W HN 0.764 nan 8.180 nan 0.000 0.544 188 V N 0.907 121.105 119.914 0.472 0.000 3.040 188 V HA 0.705 4.824 4.120 -0.000 0.000 0.312 188 V C -1.175 174.931 176.094 0.020 0.000 1.115 188 V CA -1.477 60.938 62.300 0.191 0.000 0.998 188 V CB 1.522 33.379 31.823 0.057 0.000 1.042 188 V HN 0.625 nan 8.190 nan 0.000 0.433 189 C N 3.160 122.205 119.300 -0.424 0.000 2.364 189 C HA 0.890 5.350 4.460 -0.000 0.000 0.324 189 C C 0.465 175.184 174.990 -0.451 0.000 1.234 189 C CA 0.367 58.852 59.018 -0.889 0.000 1.417 189 C CB -0.028 26.611 27.740 -1.836 0.000 2.101 189 C HN 1.555 nan 8.230 nan 0.000 0.466 190 A N 5.571 128.153 122.820 -0.397 0.000 2.260 190 A HA 0.705 5.024 4.320 -0.000 0.000 0.308 190 A C -0.697 176.678 177.584 -0.348 0.000 1.254 190 A CA -0.264 51.557 52.037 -0.360 0.000 0.874 190 A CB 0.633 19.319 19.000 -0.523 0.000 1.153 190 A HN 0.897 nan 8.150 nan 0.000 0.527 191 V N 3.586 123.320 119.914 -0.300 0.000 2.409 191 V HA 0.369 4.489 4.120 -0.000 0.000 0.291 191 V C -0.245 175.642 176.094 -0.345 0.000 1.020 191 V CA -0.404 61.708 62.300 -0.313 0.000 0.848 191 V CB 1.336 32.984 31.823 -0.293 0.000 0.990 191 V HN 0.987 nan 8.190 nan 0.000 0.430 192 E N 5.013 125.016 120.200 -0.329 0.000 2.187 192 E HA 0.731 5.081 4.350 -0.000 0.000 0.268 192 E C -1.449 174.964 176.600 -0.313 0.000 0.896 192 E CA -0.650 55.582 56.400 -0.280 0.000 0.766 192 E CB 2.596 32.182 29.700 -0.189 0.000 1.142 192 E HN 0.490 nan 8.360 nan 0.000 0.408 193 L N 2.359 123.397 121.223 -0.308 0.000 2.385 193 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 193 L C -0.654 176.165 176.870 -0.086 0.000 0.990 193 L CA -0.727 53.940 54.840 -0.288 0.000 0.821 193 L CB 1.866 43.602 42.059 -0.538 0.000 1.279 193 L HN 0.416 nan 8.230 nan 0.000 0.412 194 D N 1.070 121.476 120.400 0.009 0.000 2.256 194 D HA 0.428 5.067 4.640 -0.000 0.000 0.246 194 D C -0.535 175.869 176.300 0.174 0.000 1.042 194 D CA -0.135 53.914 54.000 0.082 0.000 0.841 194 D CB 2.298 43.127 40.800 0.048 0.000 1.223 194 D HN 0.450 nan 8.370 nan 0.000 0.470 195 S N 0.000 115.807 115.700 0.179 0.000 2.498 195 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 195 S CA 0.000 58.287 58.200 0.145 0.000 1.107 195 S CB 0.000 63.293 63.200 0.156 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517