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 1lr2_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.661 177.584 0.128 0.000 1.274 1 A CA 0.000 52.092 52.037 0.092 0.000 0.836 1 A CB 0.000 19.113 19.000 0.189 0.000 0.831 2 T N -0.971 113.588 114.554 0.009 0.000 2.867 2 T HA 0.789 5.137 4.350 -0.004 0.000 0.282 2 T C -0.868 173.814 174.700 -0.031 0.000 1.000 2 T CA -0.378 61.737 62.100 0.025 0.000 1.042 2 T CB 0.646 69.483 68.868 -0.051 0.000 0.973 2 T HN 0.611 nan 8.240 nan 0.000 0.465 3 F N 1.095 120.966 119.950 -0.130 0.000 2.496 3 F HA 0.399 4.924 4.527 -0.004 0.000 0.341 3 F C 0.325 176.019 175.800 -0.178 0.000 1.134 3 F CA -1.046 56.877 58.000 -0.128 0.000 0.968 3 F CB 1.970 40.835 39.000 -0.224 0.000 1.205 3 F HN 0.753 nan 8.300 nan 0.000 0.436 4 E N 5.020 125.219 120.200 -0.002 0.000 2.130 4 E HA 0.432 4.779 4.350 -0.004 0.000 0.284 4 E C -0.912 175.668 176.600 -0.033 0.000 1.018 4 E CA -0.282 56.096 56.400 -0.037 0.000 0.817 4 E CB 0.699 30.377 29.700 -0.038 0.000 1.078 4 E HN 0.563 nan 8.360 nan 0.000 0.396 5 I N 5.204 125.751 120.570 -0.038 0.000 2.312 5 I HA 0.237 4.405 4.170 -0.004 0.000 0.290 5 I C -0.672 175.455 176.117 0.016 0.000 1.008 5 I CA -0.897 60.377 61.300 -0.044 0.000 1.226 5 I CB 1.489 39.517 38.000 0.047 0.000 1.371 5 I HN 0.270 nan 8.210 nan 0.000 0.468 6 V N 5.267 125.137 119.914 -0.073 0.000 2.495 6 V HA 0.324 4.442 4.120 -0.004 0.000 0.298 6 V C -0.209 175.906 176.094 0.033 0.000 1.031 6 V CA -0.757 61.539 62.300 -0.007 0.000 0.871 6 V CB 1.941 33.747 31.823 -0.029 0.000 0.988 6 V HN 0.673 nan 8.190 nan 0.000 0.432 7 N N 3.409 122.172 118.700 0.105 0.000 2.485 7 N HA 0.281 5.019 4.740 -0.004 0.000 0.243 7 N C 0.482 176.009 175.510 0.028 0.000 0.987 7 N CA -0.307 52.833 53.050 0.150 0.000 0.940 7 N CB 0.841 39.388 38.487 0.100 0.000 1.122 7 N HN 0.616 nan 8.380 nan 0.000 0.509 8 R N 2.340 122.853 120.500 0.022 0.000 2.334 8 R HA 0.276 4.614 4.340 -0.004 0.000 0.216 8 R C -0.216 176.035 176.300 -0.080 0.000 0.905 8 R CA -0.244 55.844 56.100 -0.020 0.000 1.064 8 R CB -0.165 30.136 30.300 0.002 0.000 1.046 8 R HN 0.525 nan 8.270 nan 0.000 0.508 9 c N 0.617 119.113 118.600 -0.174 0.000 2.689 9 c HA 0.042 4.610 4.570 -0.004 0.000 0.409 9 c C 2.107 175.976 174.090 -0.369 0.000 1.293 9 c CA -0.252 55.819 56.329 -0.429 0.000 2.136 9 c CB 1.416 43.311 42.510 -1.025 0.000 2.719 9 c HN 0.557 nan 8.230 nan 0.000 0.644 10 S N -0.010 115.505 115.700 -0.308 0.000 2.561 10 S HA 0.005 4.473 4.470 -0.004 0.000 0.225 10 S C -0.013 174.570 174.600 -0.028 0.000 0.977 10 S CA 0.323 58.467 58.200 -0.094 0.000 0.926 10 S CB -0.457 62.763 63.200 0.032 0.000 0.769 10 S HN 0.820 nan 8.310 nan 0.000 0.533 11 Y N -0.549 119.752 120.300 0.001 0.000 2.549 11 Y HA 0.767 5.315 4.550 -0.003 0.000 0.339 11 Y C 0.012 175.870 175.900 -0.069 0.000 1.053 11 Y CA -1.565 56.525 58.100 -0.017 0.000 1.105 11 Y CB 0.087 38.553 38.460 0.010 0.000 1.258 11 Y HN -0.222 nan 8.280 nan 0.000 0.478 12 T N 2.807 117.407 114.554 0.075 0.000 2.926 12 T HA 0.467 4.815 4.350 -0.004 0.000 0.307 12 T C -0.139 174.475 174.700 -0.145 0.000 1.059 12 T CA -0.200 61.786 62.100 -0.190 0.000 1.122 12 T CB 0.534 69.163 68.868 -0.397 0.000 0.972 12 T HN 0.834 nan 8.240 nan 0.000 0.545 13 V N -0.395 119.306 119.914 -0.355 0.000 3.078 13 V HA 0.676 4.794 4.120 -0.004 0.000 0.311 13 V C -1.521 174.344 176.094 -0.380 0.000 1.138 13 V CA -1.302 60.895 62.300 -0.171 0.000 1.007 13 V CB 2.336 34.026 31.823 -0.222 0.000 1.045 13 V HN 0.905 nan 8.190 nan 0.000 0.432 14 W N 1.978 123.219 121.300 -0.098 0.000 2.299 14 W HA 0.742 5.401 4.660 -0.002 0.000 0.319 14 W C 0.352 176.783 176.519 -0.147 0.000 1.008 14 W CA -0.349 56.944 57.345 -0.086 0.000 1.384 14 W CB 1.905 31.379 29.460 0.022 0.000 1.220 14 W HN 1.049 nan 8.180 nan 0.000 0.402 15 A N 2.885 125.715 122.820 0.017 0.000 2.445 15 A HA 0.661 4.978 4.320 -0.004 0.000 0.242 15 A C -0.130 177.429 177.584 -0.042 0.000 1.075 15 A CA 0.099 52.185 52.037 0.083 0.000 0.777 15 A CB 0.517 19.766 19.000 0.415 0.000 1.013 15 A HN 0.664 nan 8.150 nan 0.000 0.493 16 A N 0.409 123.026 122.820 -0.339 0.000 2.475 16 A HA 0.840 5.157 4.320 -0.004 0.000 0.301 16 A C -0.398 176.813 177.584 -0.621 0.000 1.059 16 A CA 0.062 51.681 52.037 -0.696 0.000 0.710 16 A CB 1.529 19.547 19.000 -1.638 0.000 1.288 16 A HN 2.479 nan 8.150 nan 0.000 0.408 17 A N 0.754 123.385 122.820 -0.315 0.000 2.429 17 A HA 0.856 5.174 4.320 -0.004 0.000 0.289 17 A C -0.519 177.113 177.584 0.079 0.000 1.043 17 A CA 0.192 52.194 52.037 -0.057 0.000 0.722 17 A CB 1.214 20.168 19.000 -0.076 0.000 1.243 17 A HN 2.150 nan 8.150 nan 0.000 0.415 18 S N 1.150 117.017 115.700 0.278 0.000 2.588 18 S HA 0.582 5.050 4.470 -0.004 0.000 0.269 18 S C -0.345 174.354 174.600 0.166 0.000 1.157 18 S CA -0.042 58.274 58.200 0.194 0.000 0.824 18 S CB 1.294 64.638 63.200 0.239 0.000 1.126 18 S HN 1.013 nan 8.310 nan 0.000 0.464 19 K N 1.205 121.573 120.400 -0.052 0.000 2.455 19 K HA 0.531 4.848 4.320 -0.004 0.000 0.206 19 K C 1.124 177.501 176.600 -0.371 0.000 1.027 19 K CA 0.193 56.446 56.287 -0.058 0.000 1.113 19 K CB 0.324 32.806 32.500 -0.031 0.000 0.850 19 K HN 1.227 nan 8.250 nan 0.000 0.503 20 G N 2.589 110.747 108.800 -1.070 0.000 2.420 20 G HA2 -0.338 3.619 3.960 -0.004 0.000 0.221 20 G HA3 -0.338 3.619 3.960 -0.004 0.000 0.221 20 G C 0.600 175.159 174.900 -0.568 0.000 1.117 20 G CA 0.461 44.726 45.100 -1.392 0.000 0.657 20 G HN 0.580 nan 8.290 nan 0.000 0.512 21 D N 0.825 121.034 120.400 -0.319 0.000 2.469 21 D HA 0.648 5.286 4.640 -0.004 0.000 0.213 21 D C 0.710 176.934 176.300 -0.126 0.000 1.135 21 D CA 1.239 55.133 54.000 -0.178 0.000 0.834 21 D CB 0.322 41.053 40.800 -0.115 0.000 1.009 21 D HN 1.568 nan 8.370 nan 0.000 0.507 22 A N -0.196 122.543 122.820 -0.134 0.000 2.608 22 A HA 0.704 5.022 4.320 -0.004 0.000 0.292 22 A C -1.053 176.497 177.584 -0.056 0.000 1.066 22 A CA -0.456 51.537 52.037 -0.073 0.000 0.676 22 A CB 1.016 19.987 19.000 -0.047 0.000 1.277 22 A HN 0.305 nan 8.150 nan 0.000 0.413 23 A N 0.427 123.234 122.820 -0.021 0.000 2.332 23 A HA 0.694 5.011 4.320 -0.004 0.000 0.258 23 A C -0.361 177.228 177.584 0.009 0.000 1.087 23 A CA -0.185 51.855 52.037 0.005 0.000 0.802 23 A CB 0.088 19.098 19.000 0.016 0.000 1.042 23 A HN 0.918 nan 8.150 nan 0.000 0.489 24 L N 1.925 123.159 121.223 0.018 0.000 2.296 24 L HA 0.308 4.646 4.340 -0.004 0.000 0.286 24 L C 0.642 177.505 176.870 -0.013 0.000 1.023 24 L CA -0.340 54.500 54.840 0.001 0.000 0.812 24 L CB 0.973 43.030 42.059 -0.004 0.000 1.223 24 L HN 1.094 nan 8.230 nan 0.000 0.421 25 D N 2.431 122.825 120.400 -0.011 0.000 3.307 25 D HA -0.317 4.320 4.640 -0.004 0.000 0.197 25 D C 1.051 177.393 176.300 0.070 0.000 1.363 25 D CA 1.507 55.510 54.000 0.005 0.000 1.100 25 D CB 0.069 40.822 40.800 -0.079 0.000 0.616 25 D HN 0.685 nan 8.370 nan 0.000 0.719 26 A N 0.121 123.042 122.820 0.169 0.000 2.172 26 A HA 0.304 4.621 4.320 -0.004 0.000 0.216 26 A C 2.004 179.681 177.584 0.156 0.000 1.154 26 A CA 2.681 54.832 52.037 0.191 0.000 0.701 26 A CB -0.667 18.512 19.000 0.298 0.000 0.789 26 A HN 1.695 nan 8.150 nan 0.000 0.465 27 G N -2.585 106.322 108.800 0.179 0.000 2.320 27 G HA2 0.131 4.088 3.960 -0.004 0.000 0.242 27 G HA3 0.131 4.088 3.960 -0.004 0.000 0.242 27 G C 0.893 175.859 174.900 0.110 0.000 1.033 27 G CA 0.465 45.627 45.100 0.104 0.000 0.620 27 G HN 2.126 nan 8.290 nan 0.000 0.517 28 G N -1.353 107.547 108.800 0.167 0.000 2.556 28 G HA2 0.726 4.683 3.960 -0.004 0.000 0.294 28 G HA3 0.726 4.683 3.960 -0.004 0.000 0.294 28 G C -1.330 173.347 174.900 -0.371 0.000 1.516 28 G CA 0.326 45.418 45.100 -0.013 0.000 0.824 28 G HN 0.736 nan 8.290 nan 0.000 0.535 29 R N -0.140 120.023 120.500 -0.561 0.000 2.687 29 R HA 0.299 4.637 4.340 -0.004 0.000 0.265 29 R C -1.176 174.838 176.300 -0.477 0.000 1.048 29 R CA -0.737 54.897 56.100 -0.776 0.000 0.884 29 R CB 1.951 31.166 30.300 -1.808 0.000 1.258 29 R HN 0.714 nan 8.270 nan 0.000 0.469 30 Q N 3.207 122.759 119.800 -0.414 0.000 2.314 30 Q HA 0.320 4.657 4.340 -0.004 0.000 0.258 30 Q C -1.138 174.547 176.000 -0.526 0.000 0.954 30 Q CA 0.044 55.458 55.803 -0.648 0.000 0.890 30 Q CB 0.799 29.228 28.738 -0.516 0.000 1.210 30 Q HN 0.453 nan 8.270 nan 0.000 0.410 31 L N 4.979 125.879 121.223 -0.539 0.000 2.388 31 L HA 0.395 4.733 4.340 -0.004 0.000 0.267 31 L C -0.462 176.214 176.870 -0.323 0.000 0.995 31 L CA -0.505 54.156 54.840 -0.298 0.000 0.864 31 L CB 1.466 43.465 42.059 -0.100 0.000 1.216 31 L HN 0.789 nan 8.230 nan 0.000 0.430 32 N N 0.717 119.258 118.700 -0.266 0.000 2.326 32 N HA 0.029 4.766 4.740 -0.004 0.000 0.239 32 N C 0.239 175.663 175.510 -0.144 0.000 1.301 32 N CA -0.150 52.771 53.050 -0.215 0.000 0.909 32 N CB 0.619 39.015 38.487 -0.152 0.000 1.156 32 N HN 0.423 nan 8.380 nan 0.000 0.462 33 S N -0.123 115.506 115.700 -0.118 0.000 2.546 33 S HA 0.193 4.660 4.470 -0.004 0.000 0.290 33 S C 1.214 175.776 174.600 -0.064 0.000 1.262 33 S CA 0.739 58.881 58.200 -0.096 0.000 1.083 33 S CB -0.836 62.317 63.200 -0.078 0.000 0.859 33 S HN 0.794 nan 8.310 nan 0.000 0.495 34 G N 3.744 112.514 108.800 -0.050 0.000 2.241 34 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.244 34 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.244 34 G C -0.083 174.807 174.900 -0.017 0.000 0.998 34 G CA 0.199 45.282 45.100 -0.028 0.000 0.621 34 G HN 0.707 nan 8.290 nan 0.000 0.519 35 E N 0.754 120.939 120.200 -0.024 0.000 2.390 35 E HA 0.516 4.863 4.350 -0.004 0.000 0.261 35 E C -0.265 176.356 176.600 0.034 0.000 1.076 35 E CA 0.429 56.825 56.400 -0.008 0.000 0.905 35 E CB 0.900 30.576 29.700 -0.040 0.000 0.984 35 E HN 0.222 nan 8.360 nan 0.000 0.427 36 S N 1.343 117.078 115.700 0.058 0.000 2.521 36 S HA 0.406 4.874 4.470 -0.004 0.000 0.295 36 S C -1.601 173.113 174.600 0.190 0.000 1.098 36 S CA -0.789 57.469 58.200 0.096 0.000 0.999 36 S CB 0.980 64.212 63.200 0.053 0.000 1.034 36 S HN 0.487 nan 8.310 nan 0.000 0.483 37 W N 2.912 124.203 121.300 -0.015 0.000 2.715 37 W HA 0.542 5.199 4.660 -0.005 0.000 0.331 37 W C -1.237 175.284 176.519 0.003 0.000 1.031 37 W CA -0.547 56.791 57.345 -0.011 0.000 1.237 37 W CB 0.985 30.435 29.460 -0.016 0.000 1.378 37 W HN 0.469 nan 8.180 nan 0.000 0.454 38 T N 7.735 122.214 114.554 -0.125 0.000 2.767 38 T HA 0.558 4.905 4.350 -0.004 0.000 0.284 38 T C 0.091 174.513 174.700 -0.463 0.000 0.973 38 T CA -0.363 61.589 62.100 -0.246 0.000 0.996 38 T CB 0.357 69.174 68.868 -0.085 0.000 0.927 38 T HN 0.411 nan 8.240 nan 0.000 0.456 39 I N 0.814 121.079 120.570 -0.509 0.000 2.910 39 I HA 0.728 4.895 4.170 -0.004 0.000 0.310 39 I C -0.757 175.256 176.117 -0.173 0.000 1.043 39 I CA -1.263 59.754 61.300 -0.473 0.000 1.053 39 I CB 1.961 39.530 38.000 -0.719 0.000 1.242 39 I HN 0.307 nan 8.210 nan 0.000 0.452 40 N N 2.156 120.787 118.700 -0.114 0.000 2.372 40 N HA 0.602 5.339 4.740 -0.004 0.000 0.285 40 N C -1.353 174.151 175.510 -0.010 0.000 1.008 40 N CA -0.538 52.503 53.050 -0.015 0.000 0.880 40 N CB 2.433 40.916 38.487 -0.007 0.000 1.239 40 N HN 0.413 nan 8.380 nan 0.000 0.484 41 V N 1.222 121.171 119.914 0.058 0.000 2.417 41 V HA 0.258 4.376 4.120 -0.004 0.000 0.291 41 V C 0.234 176.389 176.094 0.101 0.000 1.024 41 V CA -0.860 61.471 62.300 0.052 0.000 0.861 41 V CB 1.508 33.338 31.823 0.013 0.000 0.985 41 V HN 0.666 nan 8.190 nan 0.000 0.436 42 E N 6.118 126.364 120.200 0.077 0.000 2.414 42 E HA 0.135 4.482 4.350 -0.004 0.000 0.263 42 E C -2.327 174.332 176.600 0.099 0.000 1.000 42 E CA -1.279 55.165 56.400 0.073 0.000 0.914 42 E CB 0.872 30.603 29.700 0.051 0.000 0.948 42 E HN 0.414 nan 8.360 nan 0.000 0.444 43 P HA 0.027 nan 4.420 nan 0.000 0.268 43 P C 0.269 177.617 177.300 0.080 0.000 1.208 43 P CA 1.068 64.221 63.100 0.089 0.000 0.777 43 P CB 0.547 32.281 31.700 0.057 0.000 0.875 44 G N 0.632 109.485 108.800 0.088 0.000 2.179 44 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.260 44 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.260 44 G C 0.336 175.284 174.900 0.081 0.000 0.977 44 G CA 0.222 45.360 45.100 0.063 0.000 0.641 44 G HN 0.623 nan 8.290 nan 0.000 0.533 45 T N 0.987 115.617 114.554 0.126 0.000 2.829 45 T HA 0.341 4.689 4.350 -0.004 0.000 0.293 45 T C 0.329 175.107 174.700 0.131 0.000 0.970 45 T CA 0.781 62.959 62.100 0.131 0.000 1.168 45 T CB 0.691 69.678 68.868 0.197 0.000 0.911 45 T HN 0.518 nan 8.240 nan 0.000 0.535 46 N N 1.611 120.351 118.700 0.068 0.000 2.400 46 N HA 0.493 5.231 4.740 -0.004 0.000 0.288 46 N C 0.704 176.215 175.510 0.001 0.000 1.024 46 N CA 0.407 53.484 53.050 0.046 0.000 0.894 46 N CB 0.929 39.433 38.487 0.029 0.000 1.173 46 N HN 0.756 nan 8.380 nan 0.000 0.487 47 G N 1.615 110.392 108.800 -0.039 0.000 2.246 47 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.273 47 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.273 47 G C 0.374 175.192 174.900 -0.136 0.000 1.055 47 G CA 0.094 45.147 45.100 -0.078 0.000 0.851 47 G HN 0.833 nan 8.290 nan 0.000 0.500 48 G N -0.781 107.753 108.800 -0.444 0.000 2.476 48 G HA2 0.645 4.603 3.960 -0.004 0.000 0.286 48 G HA3 0.645 4.603 3.960 -0.004 0.000 0.286 48 G C -0.142 174.120 174.900 -1.062 0.000 1.177 48 G CA -0.461 44.203 45.100 -0.726 0.000 0.870 48 G HN 0.477 nan 8.290 nan 0.000 0.528 49 K N 0.129 120.267 120.400 -0.436 0.000 2.527 49 K HA 0.511 4.829 4.320 -0.004 0.000 0.260 49 K C -1.346 175.442 176.600 0.314 0.000 0.937 49 K CA -0.653 55.558 56.287 -0.127 0.000 0.826 49 K CB 2.847 35.284 32.500 -0.104 0.000 1.359 49 K HN 0.346 nan 8.250 nan 0.000 0.434 50 I N 1.873 122.655 120.570 0.354 0.000 2.582 50 I HA 0.569 4.736 4.170 -0.004 0.000 0.292 50 I C -1.331 175.078 176.117 0.487 0.000 1.066 50 I CA -0.596 60.899 61.300 0.325 0.000 1.053 50 I CB 1.460 39.518 38.000 0.097 0.000 1.241 50 I HN 0.770 nan 8.210 nan 0.000 0.421 51 W N 4.901 126.317 121.300 0.193 0.000 2.988 51 W HA 0.872 5.530 4.660 -0.003 0.000 0.355 51 W C -1.762 174.852 176.519 0.157 0.000 1.233 51 W CA -1.037 56.425 57.345 0.194 0.000 1.176 51 W CB 0.805 30.307 29.460 0.070 0.000 1.477 51 W HN 0.534 nan 8.180 nan 0.000 0.582 52 A N 1.741 124.588 122.820 0.044 0.000 2.320 52 A HA 0.937 5.254 4.320 -0.004 0.000 0.334 52 A C -0.792 176.786 177.584 -0.011 0.000 1.147 52 A CA -1.127 50.668 52.037 -0.403 0.000 0.820 52 A CB 1.099 19.465 19.000 -1.057 0.000 1.218 52 A HN 0.681 nan 8.150 nan 0.000 0.482 53 R N 0.187 120.698 120.500 0.019 0.000 2.670 53 R HA 0.647 4.984 4.340 -0.004 0.000 0.289 53 R C -0.681 175.750 176.300 0.218 0.000 0.965 53 R CA -0.433 55.768 56.100 0.168 0.000 0.899 53 R CB 2.261 32.686 30.300 0.208 0.000 1.173 53 R HN 0.863 nan 8.270 nan 0.000 0.456 54 T N -1.794 112.846 114.554 0.145 0.000 2.932 54 T HA 0.270 4.617 4.350 -0.004 0.000 0.289 54 T C -0.494 174.222 174.700 0.026 0.000 1.039 54 T CA -0.925 61.266 62.100 0.152 0.000 1.024 54 T CB 1.303 70.188 68.868 0.028 0.000 1.090 54 T HN 0.638 nan 8.240 nan 0.000 0.496 55 D N -0.044 120.381 120.400 0.042 0.000 2.737 55 D HA -0.137 4.501 4.640 -0.004 0.000 0.238 55 D C -0.257 175.772 176.300 -0.451 0.000 1.157 55 D CA 0.323 54.238 54.000 -0.142 0.000 0.694 55 D CB -1.876 38.896 40.800 -0.047 0.000 1.021 55 D HN 0.708 nan 8.370 nan 0.000 0.420 56 c N 0.594 118.569 118.600 -1.043 0.000 2.358 56 c HA 0.657 5.224 4.570 -0.004 0.000 0.354 56 c C 0.269 173.418 174.090 -1.569 0.000 1.183 56 c CA -0.615 54.873 56.329 -1.403 0.000 2.150 56 c CB 0.678 41.964 42.510 -2.041 0.000 2.361 56 c HN 0.324 nan 8.230 nan 0.000 0.535 57 Y N 0.462 120.124 120.300 -1.063 0.000 2.354 57 Y HA 0.625 5.173 4.550 -0.004 0.000 0.330 57 Y C -0.456 174.937 175.900 -0.844 0.000 1.011 57 Y CA -0.405 57.288 58.100 -0.679 0.000 1.099 57 Y CB 1.035 39.263 38.460 -0.386 0.000 1.179 57 Y HN 0.532 nan 8.280 nan 0.000 0.442 58 F N 1.881 121.788 119.950 -0.073 0.000 2.576 58 F HA 0.391 4.916 4.527 -0.004 0.000 0.313 58 F C -0.031 175.769 175.800 0.000 0.000 1.078 58 F CA -1.331 56.636 58.000 -0.055 0.000 0.921 58 F CB 1.565 40.511 39.000 -0.090 0.000 1.232 58 F HN 0.497 nan 8.300 nan 0.000 0.459 59 D N -0.404 120.117 120.400 0.203 0.000 2.478 59 D HA 0.142 4.780 4.640 -0.004 0.000 0.274 59 D C 0.523 176.883 176.300 0.100 0.000 1.234 59 D CA -0.332 53.737 54.000 0.116 0.000 1.069 59 D CB 0.433 41.277 40.800 0.074 0.000 1.113 59 D HN 0.378 nan 8.370 nan 0.000 0.571 60 D N -0.957 119.480 120.400 0.062 0.000 2.182 60 D HA -0.150 4.487 4.640 -0.004 0.000 0.201 60 D C 1.750 178.065 176.300 0.025 0.000 0.986 60 D CA 1.730 55.754 54.000 0.040 0.000 0.847 60 D CB -0.362 40.454 40.800 0.028 0.000 0.942 60 D HN 0.474 nan 8.370 nan 0.000 0.467 61 S N -0.743 114.974 115.700 0.029 0.000 2.562 61 S HA 0.244 4.712 4.470 -0.004 0.000 0.221 61 S C 1.655 176.254 174.600 -0.002 0.000 0.975 61 S CA 0.600 58.807 58.200 0.012 0.000 0.918 61 S CB 0.287 63.497 63.200 0.017 0.000 0.772 61 S HN 0.315 nan 8.310 nan 0.000 0.531 62 G N 0.191 108.997 108.800 0.009 0.000 2.142 62 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.225 62 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.225 62 G C -0.070 174.833 174.900 0.004 0.000 1.015 62 G CA 0.054 45.110 45.100 -0.074 0.000 0.716 62 G HN 0.637 nan 8.290 nan 0.000 0.508 63 S N -0.664 115.131 115.700 0.159 0.000 2.482 63 S HA 0.929 5.396 4.470 -0.004 0.000 0.303 63 S C 0.731 175.510 174.600 0.299 0.000 1.091 63 S CA 0.392 58.722 58.200 0.216 0.000 1.057 63 S CB 2.181 65.440 63.200 0.099 0.000 1.031 63 S HN 1.731 nan 8.310 nan 0.000 0.485 64 G N 1.421 110.373 108.800 0.254 0.000 2.586 64 G HA2 0.518 4.476 3.960 -0.004 0.000 0.105 64 G HA3 0.518 4.476 3.960 -0.004 0.000 0.105 64 G C -1.741 173.069 174.900 -0.150 0.000 1.129 64 G CA -0.250 44.826 45.100 -0.040 0.000 1.127 64 G HN 0.758 nan 8.290 nan 0.000 0.532 65 I N -0.853 119.464 120.570 -0.422 0.000 2.882 65 I HA 0.571 4.738 4.170 -0.004 0.000 0.298 65 I C -1.517 174.347 176.117 -0.422 0.000 1.462 65 I CA -0.721 60.407 61.300 -0.286 0.000 1.000 65 I CB 1.869 39.779 38.000 -0.151 0.000 1.340 65 I HN 0.736 nan 8.210 nan 0.000 0.462 66 c N 4.725 123.175 118.600 -0.251 0.000 2.634 66 c HA 0.436 5.003 4.570 -0.004 0.000 0.313 66 c C 1.231 175.262 174.090 -0.100 0.000 1.198 66 c CA -0.733 55.454 56.329 -0.237 0.000 1.605 66 c CB 2.046 44.466 42.510 -0.151 0.000 2.196 66 c HN 0.831 nan 8.230 nan 0.000 0.486 67 K N 0.365 120.717 120.400 -0.079 0.000 2.217 67 K HA -0.010 4.308 4.320 -0.004 0.000 0.202 67 K C 0.740 177.335 176.600 -0.009 0.000 1.051 67 K CA 1.143 57.409 56.287 -0.036 0.000 0.952 67 K CB 0.050 32.533 32.500 -0.029 0.000 0.736 67 K HN 0.906 nan 8.250 nan 0.000 0.453 68 T N -4.000 110.561 114.554 0.012 0.000 2.912 68 T HA 0.489 4.836 4.350 -0.004 0.000 0.299 68 T C 0.620 175.388 174.700 0.112 0.000 1.052 68 T CA -0.204 61.923 62.100 0.045 0.000 0.996 68 T CB 1.996 70.890 68.868 0.043 0.000 1.070 68 T HN 0.254 nan 8.240 nan 0.000 0.465 69 G N 1.899 110.779 108.800 0.133 0.000 2.168 69 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.263 69 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.263 69 G C -0.108 175.017 174.900 0.375 0.000 0.977 69 G CA 0.248 45.523 45.100 0.291 0.000 0.659 69 G HN 1.188 nan 8.290 nan 0.000 0.533 70 D N 0.304 120.822 120.400 0.197 0.000 2.533 70 D HA 0.295 4.932 4.640 -0.004 0.000 0.236 70 D C 1.288 177.719 176.300 0.218 0.000 1.137 70 D CA 0.801 54.908 54.000 0.178 0.000 0.867 70 D CB 0.095 40.938 40.800 0.073 0.000 1.170 70 D HN 0.793 nan 8.370 nan 0.000 0.474 71 c N 2.993 121.749 118.600 0.260 0.000 2.376 71 c HA 0.800 5.368 4.570 -0.004 0.000 0.341 71 c C 1.201 175.383 174.090 0.154 0.000 1.106 71 c CA -0.300 56.177 56.329 0.247 0.000 1.631 71 c CB -0.522 42.207 42.510 0.365 0.000 1.649 71 c HN 0.808 nan 8.230 nan 0.000 0.456 72 G N 1.410 110.275 108.800 0.107 0.000 2.249 72 G HA2 0.214 4.172 3.960 -0.004 0.000 0.273 72 G HA3 0.214 4.172 3.960 -0.004 0.000 0.273 72 G C 1.173 176.124 174.900 0.085 0.000 1.036 72 G CA 0.664 45.809 45.100 0.075 0.000 0.824 72 G HN 2.669 nan 8.290 nan 0.000 0.504 73 G N -1.862 107.005 108.800 0.112 0.000 2.168 73 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.257 73 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.257 73 G C 0.353 175.400 174.900 0.245 0.000 0.997 73 G CA 0.789 45.976 45.100 0.145 0.000 0.708 73 G HN 1.424 nan 8.290 nan 0.000 0.520 74 L N -0.529 120.810 121.223 0.194 0.000 2.325 74 L HA 0.533 4.871 4.340 -0.004 0.000 0.278 74 L C 1.637 178.425 176.870 -0.137 0.000 1.023 74 L CA -1.148 53.732 54.840 0.066 0.000 0.811 74 L CB 1.361 43.428 42.059 0.014 0.000 1.249 74 L HN 0.084 nan 8.230 nan 0.000 0.431 75 L N 2.726 123.566 121.223 -0.639 0.000 2.027 75 L HA 0.001 4.338 4.340 -0.004 0.000 0.206 75 L C 1.177 177.797 176.870 -0.416 0.000 1.074 75 L CA 1.639 55.816 54.840 -1.105 0.000 0.745 75 L CB -0.213 41.153 42.059 -1.156 0.000 0.898 75 L HN 0.485 nan 8.230 nan 0.000 0.433 76 R N 0.195 120.541 120.500 -0.257 0.000 2.408 76 R HA 0.233 4.570 4.340 -0.004 0.000 0.308 76 R C -0.430 175.839 176.300 -0.052 0.000 1.210 76 R CA -0.576 55.452 56.100 -0.121 0.000 1.115 76 R CB -0.240 30.009 30.300 -0.086 0.000 1.127 76 R HN 0.262 nan 8.270 nan 0.000 0.523 77 c N 2.741 121.326 118.600 -0.025 0.000 2.596 77 c HA 0.010 4.577 4.570 -0.004 0.000 0.414 77 c C 1.431 175.550 174.090 0.048 0.000 1.396 77 c CA 0.088 56.445 56.329 0.046 0.000 1.698 77 c CB -0.050 42.509 42.510 0.083 0.000 2.572 77 c HN 0.746 nan 8.230 nan 0.000 0.604 78 K N 1.086 121.513 120.400 0.046 0.000 2.425 78 K HA 0.201 4.519 4.320 -0.004 0.000 0.201 78 K C 0.759 177.335 176.600 -0.038 0.000 1.128 78 K CA 0.406 56.694 56.287 0.002 0.000 1.000 78 K CB 0.249 32.742 32.500 -0.011 0.000 0.961 78 K HN 0.523 nan 8.250 nan 0.000 0.555 79 R N -0.505 120.000 120.500 0.008 0.000 2.930 79 R HA 0.388 4.726 4.340 -0.004 0.000 0.257 79 R C -0.506 175.833 176.300 0.066 0.000 1.107 79 R CA -0.873 55.171 56.100 -0.092 0.000 0.999 79 R CB 0.180 30.452 30.300 -0.046 0.000 1.209 79 R HN -0.150 nan 8.270 nan 0.000 0.486 80 F N 0.076 120.042 119.950 0.028 0.000 2.440 80 F HA 0.326 4.850 4.527 -0.005 0.000 0.323 80 F C 1.637 177.321 175.800 -0.193 0.000 1.192 80 F CA 0.101 57.982 58.000 -0.199 0.000 1.252 80 F CB 0.131 38.938 39.000 -0.323 0.000 1.214 80 F HN 0.526 nan 8.300 nan 0.000 0.578 81 G N 0.563 109.139 108.800 -0.372 0.000 2.476 81 G HA2 0.388 4.345 3.960 -0.004 0.000 0.286 81 G HA3 0.388 4.345 3.960 -0.004 0.000 0.286 81 G C -0.679 174.127 174.900 -0.157 0.000 1.177 81 G CA -0.925 44.109 45.100 -0.109 0.000 0.870 81 G HN 0.630 nan 8.290 nan 0.000 0.528 82 R N 1.501 121.992 120.500 -0.016 0.000 2.401 82 R HA 0.228 4.565 4.340 -0.004 0.000 0.299 82 R C -2.213 174.048 176.300 -0.065 0.000 1.064 82 R CA -0.992 55.087 56.100 -0.035 0.000 1.000 82 R CB 0.434 30.738 30.300 0.006 0.000 0.973 82 R HN 0.212 nan 8.270 nan 0.000 0.438 83 P HA 0.032 nan 4.420 nan 0.000 0.269 83 P C -2.499 174.779 177.300 -0.036 0.000 1.217 83 P CA -0.840 62.212 63.100 -0.081 0.000 0.783 83 P CB 0.322 31.969 31.700 -0.088 0.000 0.898 84 P HA 0.148 nan 4.420 nan 0.000 0.285 84 P C -1.061 176.233 177.300 -0.010 0.000 1.259 84 P CA -0.018 63.086 63.100 0.007 0.000 0.794 84 P CB 0.547 32.297 31.700 0.083 0.000 0.940 85 T N -1.388 113.132 114.554 -0.056 0.000 3.031 85 T HA 0.305 4.652 4.350 -0.004 0.000 0.305 85 T C -0.187 174.471 174.700 -0.070 0.000 0.985 85 T CA -0.613 61.441 62.100 -0.078 0.000 1.008 85 T CB 0.090 68.802 68.868 -0.261 0.000 1.005 85 T HN 0.187 nan 8.240 nan 0.000 0.444 86 T N 4.677 119.192 114.554 -0.066 0.000 2.870 86 T HA 0.436 4.783 4.350 -0.004 0.000 0.300 86 T C 0.067 174.800 174.700 0.055 0.000 0.989 86 T CA -0.360 61.721 62.100 -0.032 0.000 1.139 86 T CB 0.076 68.826 68.868 -0.196 0.000 0.920 86 T HN 0.534 nan 8.240 nan 0.000 0.537 87 L N 2.387 123.639 121.223 0.048 0.000 2.333 87 L HA 0.652 4.989 4.340 -0.004 0.000 0.280 87 L C 0.218 177.136 176.870 0.080 0.000 1.004 87 L CA -1.198 53.665 54.840 0.038 0.000 0.820 87 L CB 1.542 43.532 42.059 -0.115 0.000 1.247 87 L HN 0.670 nan 8.230 nan 0.000 0.416 88 A N 3.564 126.422 122.820 0.064 0.000 2.260 88 A HA 0.615 4.933 4.320 -0.004 0.000 0.308 88 A C -0.382 177.229 177.584 0.045 0.000 1.254 88 A CA -0.389 51.616 52.037 -0.052 0.000 0.874 88 A CB 0.306 19.012 19.000 -0.491 0.000 1.153 88 A HN 0.768 nan 8.150 nan 0.000 0.527 89 E N 1.259 121.600 120.200 0.234 0.000 2.238 89 E HA 0.698 5.046 4.350 -0.004 0.000 0.267 89 E C -1.354 175.470 176.600 0.373 0.000 0.887 89 E CA -0.459 55.990 56.400 0.081 0.000 0.769 89 E CB 2.188 31.860 29.700 -0.048 0.000 1.187 89 E HN 0.646 nan 8.360 nan 0.000 0.416 90 F N -1.759 118.299 119.950 0.180 0.000 2.678 90 F HA 0.645 5.170 4.527 -0.003 0.000 0.308 90 F C -0.973 174.922 175.800 0.158 0.000 1.118 90 F CA -0.940 57.186 58.000 0.210 0.000 0.959 90 F CB 1.589 40.767 39.000 0.297 0.000 1.305 90 F HN 0.141 nan 8.300 nan 0.000 0.443 91 S N 2.672 118.589 115.700 0.362 0.000 2.672 91 S HA 0.729 5.197 4.470 -0.004 0.000 0.291 91 S C -0.998 173.811 174.600 0.348 0.000 1.145 91 S CA -0.677 57.691 58.200 0.280 0.000 1.013 91 S CB 1.230 64.549 63.200 0.199 0.000 1.017 91 S HN 0.632 nan 8.310 nan 0.000 0.487 92 L N 2.805 124.216 121.223 0.315 0.000 2.334 92 L HA 0.570 4.908 4.340 -0.004 0.000 0.275 92 L C 0.207 177.181 176.870 0.174 0.000 1.036 92 L CA -1.007 53.992 54.840 0.264 0.000 0.807 92 L CB 0.549 42.787 42.059 0.298 0.000 1.231 92 L HN 0.679 nan 8.230 nan 0.000 0.438 93 N N 2.001 120.782 118.700 0.134 0.000 2.696 93 N HA -0.163 4.575 4.740 -0.004 0.000 0.256 93 N C -0.740 174.803 175.510 0.055 0.000 1.031 93 N CA 0.510 53.608 53.050 0.080 0.000 0.730 93 N CB -0.586 37.933 38.487 0.054 0.000 0.894 93 N HN 0.611 nan 8.380 nan 0.000 0.544 94 Q N 0.568 120.451 119.800 0.138 0.000 2.465 94 Q HA 0.184 4.521 4.340 -0.004 0.000 0.237 94 Q C -0.031 176.105 176.000 0.225 0.000 1.051 94 Q CA -0.499 55.373 55.803 0.116 0.000 0.874 94 Q CB 0.098 29.022 28.738 0.311 0.000 1.207 94 Q HN 0.331 nan 8.270 nan 0.000 0.508 95 Y N 0.812 121.188 120.300 0.126 0.000 3.168 95 Y HA -0.294 4.253 4.550 -0.004 0.000 0.207 95 Y C 1.329 177.287 175.900 0.096 0.000 1.280 95 Y CA 1.184 59.344 58.100 0.101 0.000 1.235 95 Y CB -2.003 36.518 38.460 0.101 0.000 1.370 95 Y HN 0.929 nan 8.280 nan 0.000 0.537 96 G N -1.548 107.342 108.800 0.149 0.000 2.179 96 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.260 96 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.260 96 G C 0.288 175.227 174.900 0.064 0.000 0.977 96 G CA 0.483 45.641 45.100 0.097 0.000 0.641 96 G HN 0.315 nan 8.290 nan 0.000 0.533 97 K N 0.197 120.646 120.400 0.081 0.000 2.444 97 K HA 0.630 4.948 4.320 -0.004 0.000 0.252 97 K C -1.277 175.245 176.600 -0.128 0.000 0.993 97 K CA -0.823 55.419 56.287 -0.074 0.000 0.847 97 K CB 1.627 34.013 32.500 -0.190 0.000 1.340 97 K HN 0.065 nan 8.250 nan 0.000 0.446 98 D N 0.426 120.670 120.400 -0.260 0.000 2.198 98 D HA 0.414 5.051 4.640 -0.004 0.000 0.247 98 D C -0.915 175.123 176.300 -0.438 0.000 1.010 98 D CA -0.058 53.871 54.000 -0.118 0.000 0.880 98 D CB 0.821 41.675 40.800 0.089 0.000 1.209 98 D HN 0.217 nan 8.370 nan 0.000 0.451 99 Y N 0.654 121.036 120.300 0.135 0.000 2.373 99 Y HA 0.454 5.001 4.550 -0.004 0.000 0.336 99 Y C 0.063 176.030 175.900 0.111 0.000 0.979 99 Y CA -1.000 57.164 58.100 0.108 0.000 1.080 99 Y CB 1.342 39.866 38.460 0.107 0.000 1.190 99 Y HN 0.221 nan 8.280 nan 0.000 0.446 100 I N 0.227 120.888 120.570 0.151 0.000 2.828 100 I HA 0.967 5.135 4.170 -0.004 0.000 0.302 100 I C -1.514 174.702 176.117 0.165 0.000 1.101 100 I CA -0.828 60.525 61.300 0.088 0.000 1.031 100 I CB 2.767 40.469 38.000 -0.497 0.000 1.231 100 I HN 0.641 nan 8.210 nan 0.000 0.427 101 D N 3.212 123.803 120.400 0.317 0.000 2.710 101 D HA 0.565 5.202 4.640 -0.004 0.000 0.276 101 D C -1.456 175.106 176.300 0.437 0.000 1.267 101 D CA -0.616 53.599 54.000 0.357 0.000 0.772 101 D CB 1.556 42.633 40.800 0.462 0.000 1.299 101 D HN 0.633 nan 8.370 nan 0.000 0.421 102 I N 0.311 121.111 120.570 0.383 0.000 2.530 102 I HA 0.578 4.746 4.170 -0.004 0.000 0.297 102 I C -0.727 175.580 176.117 0.318 0.000 1.011 102 I CA -0.792 60.703 61.300 0.324 0.000 1.107 102 I CB 1.985 40.163 38.000 0.296 0.000 1.285 102 I HN 0.438 nan 8.210 nan 0.000 0.436 103 S N 3.547 119.372 115.700 0.209 0.000 2.536 103 S HA 0.451 4.919 4.470 -0.004 0.000 0.287 103 S C -0.297 174.362 174.600 0.097 0.000 1.101 103 S CA -0.607 57.693 58.200 0.167 0.000 0.950 103 S CB 1.216 64.413 63.200 -0.004 0.000 1.056 103 S HN 0.707 nan 8.310 nan 0.000 0.481 104 N N 3.236 121.979 118.700 0.071 0.000 2.204 104 N HA 0.321 5.059 4.740 -0.004 0.000 0.219 104 N C 1.025 176.380 175.510 -0.257 0.000 1.151 104 N CA 0.029 53.044 53.050 -0.059 0.000 0.867 104 N CB 0.203 38.660 38.487 -0.050 0.000 1.043 104 N HN 0.576 nan 8.380 nan 0.000 0.516 105 I N 0.590 121.081 120.570 -0.132 0.000 2.454 105 I HA -0.182 3.986 4.170 -0.004 0.000 0.254 105 I C 1.239 177.256 176.117 -0.168 0.000 1.156 105 I CA 1.145 62.366 61.300 -0.132 0.000 1.433 105 I CB 0.134 38.080 38.000 -0.090 0.000 1.082 105 I HN 0.035 nan 8.210 nan 0.000 0.432 106 K N 1.370 121.662 120.400 -0.180 0.000 2.576 106 K HA 0.351 4.668 4.320 -0.004 0.000 0.209 106 K C 0.399 176.917 176.600 -0.138 0.000 1.049 106 K CA 0.264 56.449 56.287 -0.170 0.000 1.140 106 K CB 0.301 32.671 32.500 -0.217 0.000 0.871 106 K HN 0.340 nan 8.250 nan 0.000 0.479 107 G N 1.443 110.137 108.800 -0.177 0.000 2.760 107 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.246 107 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.246 107 G C -1.185 173.805 174.900 0.150 0.000 1.359 107 G CA -0.714 44.359 45.100 -0.045 0.000 0.861 107 G HN 0.207 nan 8.290 nan 0.000 0.541 108 F N 1.191 121.244 119.950 0.172 0.000 2.561 108 F HA 0.645 5.170 4.527 -0.004 0.000 0.313 108 F C 0.775 176.684 175.800 0.181 0.000 1.126 108 F CA -0.114 58.014 58.000 0.212 0.000 0.918 108 F CB 1.517 40.733 39.000 0.360 0.000 1.199 108 F HN 0.751 nan 8.300 nan 0.000 0.444 109 N N 2.495 121.030 118.700 -0.276 0.000 2.486 109 N HA 0.309 5.046 4.740 -0.004 0.000 0.242 109 N C -1.375 173.994 175.510 -0.236 0.000 1.083 109 N CA -0.148 52.845 53.050 -0.095 0.000 0.844 109 N CB 1.188 39.662 38.487 -0.022 0.000 1.527 109 N HN 0.225 nan 8.380 nan 0.000 0.462 110 V N 2.316 121.905 119.914 -0.543 0.000 2.709 110 V HA 0.499 4.616 4.120 -0.004 0.000 0.308 110 V C -2.474 173.393 176.094 -0.379 0.000 1.062 110 V CA -1.874 60.278 62.300 -0.247 0.000 0.901 110 V CB 2.251 34.038 31.823 -0.059 0.000 1.003 110 V HN 0.094 nan 8.190 nan 0.000 0.425 111 P HA 0.277 nan 4.420 nan 0.000 0.271 111 P C -0.857 176.601 177.300 0.264 0.000 1.218 111 P CA -0.168 63.130 63.100 0.330 0.000 0.780 111 P CB 1.087 33.037 31.700 0.415 0.000 0.901 112 M N 1.829 121.586 119.600 0.261 0.000 2.465 112 M HA 0.429 4.907 4.480 -0.004 0.000 0.284 112 M C -2.199 174.203 176.300 0.170 0.000 1.212 112 M CA -0.732 54.690 55.300 0.204 0.000 0.910 112 M CB 2.770 35.502 32.600 0.219 0.000 1.725 112 M HN 0.228 nan 8.290 nan 0.000 0.477 113 N N 2.331 121.098 118.700 0.111 0.000 2.284 113 N HA 0.643 5.380 4.740 -0.004 0.000 0.300 113 N C -2.245 173.379 175.510 0.189 0.000 1.047 113 N CA -0.447 52.687 53.050 0.139 0.000 0.821 113 N CB 1.628 40.172 38.487 0.094 0.000 1.337 113 N HN 0.582 nan 8.380 nan 0.000 0.482 114 F N 3.190 123.166 119.950 0.044 0.000 2.513 114 F HA 0.566 5.090 4.527 -0.005 0.000 0.358 114 F C -1.228 174.611 175.800 0.065 0.000 1.118 114 F CA -0.874 57.155 58.000 0.048 0.000 1.037 114 F CB 0.364 39.413 39.000 0.081 0.000 1.276 114 F HN 0.368 nan 8.300 nan 0.000 0.446 115 S N 6.855 122.698 115.700 0.238 0.000 2.570 115 S HA 0.654 5.122 4.470 -0.004 0.000 0.286 115 S C -2.872 171.770 174.600 0.069 0.000 1.099 115 S CA -1.338 56.895 58.200 0.055 0.000 0.913 115 S CB 2.846 66.067 63.200 0.034 0.000 1.085 115 S HN 0.408 nan 8.310 nan 0.000 0.480 116 P HA 0.223 nan 4.420 nan 0.000 0.277 116 P C 0.185 177.345 177.300 -0.234 0.000 1.240 116 P CA -0.308 62.630 63.100 -0.271 0.000 0.798 116 P CB 0.665 32.177 31.700 -0.313 0.000 0.979 117 T N -2.933 111.429 114.554 -0.318 0.000 3.054 117 T HA 0.135 4.482 4.350 -0.004 0.000 0.255 117 T C 0.749 175.319 174.700 -0.216 0.000 1.035 117 T CA 0.045 62.018 62.100 -0.212 0.000 0.941 117 T CB -0.632 68.120 68.868 -0.193 0.000 1.026 117 T HN 0.534 nan 8.240 nan 0.000 0.533 118 T N 0.073 114.458 114.554 -0.281 0.000 2.940 118 T HA 0.670 5.018 4.350 -0.004 0.000 0.288 118 T C -0.113 174.472 174.700 -0.192 0.000 1.045 118 T CA -1.288 60.674 62.100 -0.229 0.000 1.018 118 T CB 1.812 70.520 68.868 -0.267 0.000 1.151 118 T HN 0.272 nan 8.240 nan 0.000 0.529 119 R N -0.366 120.046 120.500 -0.145 0.000 2.637 119 R HA 0.579 4.916 4.340 -0.004 0.000 0.269 119 R C 1.237 177.468 176.300 -0.115 0.000 1.089 119 R CA -0.122 55.909 56.100 -0.114 0.000 1.177 119 R CB -0.068 30.180 30.300 -0.086 0.000 1.091 119 R HN 1.155 nan 8.270 nan 0.000 0.540 120 G N -1.038 107.707 108.800 -0.090 0.000 2.231 120 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.206 120 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.206 120 G C -0.060 174.795 174.900 -0.076 0.000 0.996 120 G CA -0.242 44.809 45.100 -0.081 0.000 0.645 120 G HN 0.957 nan 8.290 nan 0.000 0.498 121 c N -1.222 117.329 118.600 -0.081 0.000 3.275 121 c HA 0.917 5.484 4.570 -0.004 0.000 0.340 121 c C -0.211 173.842 174.090 -0.063 0.000 1.366 121 c CA -0.686 55.603 56.329 -0.067 0.000 1.227 121 c CB 1.040 43.506 42.510 -0.072 0.000 1.512 121 c HN 1.172 nan 8.230 nan 0.000 0.461 122 R N 1.471 121.942 120.500 -0.047 0.000 2.691 122 R HA 0.864 5.202 4.340 -0.004 0.000 0.259 122 R C 0.241 176.514 176.300 -0.045 0.000 1.048 122 R CA 0.210 56.286 56.100 -0.040 0.000 1.086 122 R CB -0.128 30.157 30.300 -0.024 0.000 1.166 122 R HN 1.461 nan 8.270 nan 0.000 0.526 123 G N -0.593 108.188 108.800 -0.031 0.000 2.522 123 G HA2 0.541 4.498 3.960 -0.004 0.000 0.304 123 G HA3 0.541 4.498 3.960 -0.004 0.000 0.304 123 G C -0.778 174.124 174.900 0.003 0.000 1.210 123 G CA -0.443 44.639 45.100 -0.029 0.000 0.960 123 G HN 0.667 nan 8.290 nan 0.000 0.497 124 V N -2.322 117.614 119.914 0.038 0.000 2.914 124 V HA 0.923 5.040 4.120 -0.004 0.000 0.314 124 V C -0.397 175.781 176.094 0.140 0.000 1.084 124 V CA -1.287 61.065 62.300 0.087 0.000 0.963 124 V CB 1.860 33.753 31.823 0.116 0.000 1.025 124 V HN 0.979 nan 8.190 nan 0.000 0.432 125 R N 1.544 122.123 120.500 0.131 0.000 2.668 125 R HA 0.734 5.072 4.340 -0.004 0.000 0.272 125 R C -2.000 174.395 176.300 0.158 0.000 1.019 125 R CA -0.365 55.824 56.100 0.149 0.000 0.894 125 R CB 2.051 32.419 30.300 0.113 0.000 1.228 125 R HN 1.061 nan 8.270 nan 0.000 0.460 126 c N 3.832 122.556 118.600 0.207 0.000 2.949 126 c HA 0.721 5.288 4.570 -0.004 0.000 0.306 126 c C 0.130 174.404 174.090 0.306 0.000 1.045 126 c CA 0.060 56.535 56.329 0.242 0.000 1.414 126 c CB 0.255 42.960 42.510 0.325 0.000 1.854 126 c HN 0.864 nan 8.230 nan 0.000 0.487 127 A N 3.473 126.422 122.820 0.215 0.000 2.571 127 A HA 0.728 5.045 4.320 -0.004 0.000 0.274 127 A C 0.993 178.677 177.584 0.167 0.000 1.196 127 A CA 0.614 52.786 52.037 0.225 0.000 0.957 127 A CB -0.109 18.988 19.000 0.163 0.000 1.150 127 A HN 1.308 nan 8.150 nan 0.000 0.539 128 A N 0.037 122.906 122.820 0.082 0.000 2.346 128 A HA 0.413 4.730 4.320 -0.004 0.000 0.252 128 A C 0.119 177.681 177.584 -0.038 0.000 1.089 128 A CA 0.050 52.084 52.037 -0.006 0.000 0.797 128 A CB 0.069 19.017 19.000 -0.088 0.000 1.047 128 A HN 0.192 nan 8.150 nan 0.000 0.494 129 D N 1.194 121.579 120.400 -0.025 0.000 2.688 129 D HA 0.203 4.841 4.640 -0.004 0.000 0.228 129 D C 0.913 177.161 176.300 -0.088 0.000 1.116 129 D CA 0.041 54.043 54.000 0.005 0.000 1.023 129 D CB -0.680 40.151 40.800 0.052 0.000 1.100 129 D HN 0.416 nan 8.370 nan 0.000 0.487 130 I N 0.701 121.052 120.570 -0.364 0.000 2.286 130 I HA -0.248 3.919 4.170 -0.004 0.000 0.248 130 I C 2.078 178.172 176.117 -0.038 0.000 1.115 130 I CA 0.481 61.549 61.300 -0.387 0.000 1.392 130 I CB 0.171 37.525 38.000 -1.077 0.000 1.065 130 I HN 0.209 nan 8.210 nan 0.000 0.418 131 V N 0.827 120.783 119.914 0.069 0.000 2.358 131 V HA -0.188 3.930 4.120 -0.004 0.000 0.246 131 V C 2.588 178.736 176.094 0.091 0.000 1.047 131 V CA 2.121 64.522 62.300 0.168 0.000 1.035 131 V CB -1.324 30.648 31.823 0.248 0.000 0.658 131 V HN 0.552 nan 8.190 nan 0.000 0.452 132 G N -0.806 108.043 108.800 0.081 0.000 2.422 132 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.218 132 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.218 132 G C 1.398 176.319 174.900 0.034 0.000 1.146 132 G CA 0.456 45.588 45.100 0.054 0.000 0.769 132 G HN 0.495 nan 8.290 nan 0.000 0.547 133 Q N -0.543 119.291 119.800 0.057 0.000 2.403 133 Q HA 0.088 4.425 4.340 -0.004 0.000 0.203 133 Q C 1.053 177.012 176.000 -0.069 0.000 0.932 133 Q CA -0.343 55.499 55.803 0.066 0.000 0.945 133 Q CB -0.499 28.345 28.738 0.177 0.000 1.045 133 Q HN 0.388 nan 8.270 nan 0.000 0.511 134 c N 3.650 122.184 118.600 -0.110 0.000 2.465 134 c HA 0.025 4.593 4.570 -0.004 0.000 0.402 134 c C -1.895 171.908 174.090 -0.477 0.000 1.448 134 c CA -1.033 55.051 56.329 -0.408 0.000 1.589 134 c CB -0.140 42.288 42.510 -0.138 0.000 2.535 134 c HN 0.191 nan 8.230 nan 0.000 0.600 135 P HA 0.149 nan 4.420 nan 0.000 0.268 135 P C 0.339 177.531 177.300 -0.180 0.000 1.205 135 P CA 0.580 63.456 63.100 -0.372 0.000 0.771 135 P CB 0.557 32.079 31.700 -0.296 0.000 0.858 136 A N 4.577 127.340 122.820 -0.095 0.000 1.903 136 A HA -0.291 4.027 4.320 -0.004 0.000 0.219 136 A C 1.777 179.341 177.584 -0.033 0.000 1.191 136 A CA 1.857 53.864 52.037 -0.050 0.000 0.638 136 A CB -1.036 17.953 19.000 -0.019 0.000 0.823 136 A HN 0.558 nan 8.150 nan 0.000 0.451 137 K N -0.786 119.623 120.400 0.015 0.000 2.362 137 K HA 0.097 4.414 4.320 -0.004 0.000 0.200 137 K C 1.329 177.858 176.600 -0.117 0.000 1.046 137 K CA 0.811 57.113 56.287 0.025 0.000 0.952 137 K CB -0.176 32.461 32.500 0.228 0.000 0.753 137 K HN 0.516 nan 8.250 nan 0.000 0.466 138 L N 0.516 121.651 121.223 -0.147 0.000 2.585 138 L HA 0.071 4.409 4.340 -0.004 0.000 0.226 138 L C 0.127 176.938 176.870 -0.098 0.000 1.113 138 L CA -0.023 54.709 54.840 -0.180 0.000 0.876 138 L CB 0.072 42.034 42.059 -0.163 0.000 1.072 138 L HN -0.021 nan 8.230 nan 0.000 0.468 139 K N 1.896 122.245 120.400 -0.085 0.000 2.451 139 K HA 0.230 4.547 4.320 -0.004 0.000 0.280 139 K C 0.228 176.803 176.600 -0.042 0.000 1.020 139 K CA -0.229 56.030 56.287 -0.046 0.000 1.008 139 K CB 0.827 33.301 32.500 -0.044 0.000 0.917 139 K HN 0.039 nan 8.250 nan 0.000 0.478 140 A N 5.541 128.353 122.820 -0.014 0.000 2.269 140 A HA 0.268 4.586 4.320 -0.004 0.000 0.302 140 A C -1.746 175.827 177.584 -0.019 0.000 1.266 140 A CA -1.551 50.473 52.037 -0.021 0.000 0.894 140 A CB 0.450 19.450 19.000 0.000 0.000 1.147 140 A HN 0.511 nan 8.150 nan 0.000 0.537 141 P HA -0.141 nan 4.420 nan 0.000 0.217 141 P C 1.539 178.827 177.300 -0.020 0.000 1.148 141 P CA 1.849 64.934 63.100 -0.026 0.000 0.828 141 P CB 0.293 31.974 31.700 -0.031 0.000 0.783 142 G N -1.760 107.028 108.800 -0.021 0.000 2.848 142 G HA2 0.350 4.307 3.960 -0.004 0.000 0.208 142 G HA3 0.350 4.307 3.960 -0.004 0.000 0.208 142 G C 0.515 175.408 174.900 -0.011 0.000 1.152 142 G CA 0.439 45.529 45.100 -0.018 0.000 0.789 142 G HN 0.593 nan 8.290 nan 0.000 0.531 143 G N -2.094 106.704 108.800 -0.003 0.000 2.697 143 G HA2 0.543 4.501 3.960 -0.004 0.000 0.684 143 G HA3 0.543 4.501 3.960 -0.004 0.000 0.684 143 G C 0.191 175.113 174.900 0.036 0.000 1.274 143 G CA -0.042 45.062 45.100 0.007 0.000 0.806 143 G HN 2.044 nan 8.290 nan 0.000 0.644 144 G N -1.234 107.610 108.800 0.072 0.000 2.631 144 G HA2 0.313 4.270 3.960 -0.004 0.000 0.504 144 G HA3 0.313 4.270 3.960 -0.004 0.000 0.504 144 G C 0.140 175.137 174.900 0.162 0.000 1.306 144 G CA 0.461 45.648 45.100 0.144 0.000 0.897 144 G HN 2.480 nan 8.290 nan 0.000 0.520 145 c N 1.699 120.457 118.600 0.263 0.000 2.356 145 c HA 0.644 5.211 4.570 -0.004 0.000 0.324 145 c C 0.297 174.579 174.090 0.320 0.000 1.167 145 c CA -1.307 55.183 56.329 0.268 0.000 1.420 145 c CB -0.756 41.963 42.510 0.348 0.000 2.036 145 c HN 0.701 nan 8.230 nan 0.000 0.435 146 N N 3.728 122.526 118.700 0.163 0.000 2.482 146 N HA 0.154 4.892 4.740 -0.004 0.000 0.260 146 N C -0.089 175.510 175.510 0.150 0.000 1.236 146 N CA 0.349 53.452 53.050 0.088 0.000 0.938 146 N CB 0.904 39.361 38.487 -0.050 0.000 1.128 146 N HN 0.773 nan 8.380 nan 0.000 0.448 147 D N -0.616 119.783 120.400 -0.001 0.000 2.354 147 D HA 0.147 4.784 4.640 -0.004 0.000 0.247 147 D C 0.535 176.769 176.300 -0.109 0.000 1.138 147 D CA -0.545 53.403 54.000 -0.086 0.000 0.958 147 D CB 0.924 41.610 40.800 -0.190 0.000 1.144 147 D HN 0.401 nan 8.370 nan 0.000 0.458 148 A N 0.947 123.676 122.820 -0.152 0.000 2.015 148 A HA -0.132 4.185 4.320 -0.004 0.000 0.219 148 A C 2.330 179.824 177.584 -0.150 0.000 1.163 148 A CA 1.234 53.042 52.037 -0.381 0.000 0.646 148 A CB -0.988 17.486 19.000 -0.876 0.000 0.806 148 A HN 0.770 nan 8.150 nan 0.000 0.448 149 c N -1.046 117.563 118.600 0.016 0.000 2.462 149 c HA -0.094 4.474 4.570 -0.004 0.000 0.278 149 c C 2.861 176.978 174.090 0.045 0.000 1.253 149 c CA 2.062 58.475 56.329 0.141 0.000 1.713 149 c CB -1.432 41.148 42.510 0.117 0.000 2.049 149 c HN 0.575 nan 8.230 nan 0.000 0.477 150 T N 0.702 115.233 114.554 -0.039 0.000 2.699 150 T HA -0.161 4.187 4.350 -0.004 0.000 0.268 150 T C 1.763 176.379 174.700 -0.139 0.000 1.036 150 T CA 2.118 64.172 62.100 -0.076 0.000 1.147 150 T CB -0.327 68.485 68.868 -0.092 0.000 0.862 150 T HN 0.482 nan 8.240 nan 0.000 0.446 151 V N 0.028 119.787 119.914 -0.260 0.000 2.323 151 V HA -0.018 4.099 4.120 -0.004 0.000 0.244 151 V C 1.862 177.605 176.094 -0.584 0.000 1.041 151 V CA 1.572 63.552 62.300 -0.533 0.000 1.025 151 V CB -0.523 30.746 31.823 -0.923 0.000 0.656 151 V HN 0.423 nan 8.190 nan 0.000 0.451 152 F N -1.289 118.668 119.950 0.010 0.000 2.717 152 F HA 0.296 4.821 4.527 -0.004 0.000 0.295 152 F C 1.119 177.004 175.800 0.141 0.000 1.117 152 F CA -0.433 57.640 58.000 0.122 0.000 1.361 152 F CB -0.063 39.109 39.000 0.286 0.000 1.112 152 F HN 0.008 nan 8.300 nan 0.000 0.594 153 Q N 1.588 121.545 119.800 0.263 0.000 2.452 153 Q HA -0.185 4.153 4.340 -0.004 0.000 0.318 153 Q C 0.151 176.256 176.000 0.176 0.000 1.386 153 Q CA 1.172 57.081 55.803 0.177 0.000 0.872 153 Q CB -2.415 26.383 28.738 0.101 0.000 1.151 153 Q HN 0.526 nan 8.270 nan 0.000 0.417 154 T N -4.910 109.774 114.554 0.217 0.000 2.940 154 T HA 0.553 4.900 4.350 -0.004 0.000 0.288 154 T C 1.265 175.994 174.700 0.049 0.000 1.033 154 T CA -0.148 62.003 62.100 0.085 0.000 1.033 154 T CB 1.864 70.706 68.868 -0.044 0.000 1.079 154 T HN 0.006 nan 8.240 nan 0.000 0.496 155 S N 0.345 116.048 115.700 0.005 0.000 2.399 155 S HA -0.106 4.361 4.470 -0.004 0.000 0.231 155 S C 1.836 176.434 174.600 -0.004 0.000 1.022 155 S CA 1.397 59.603 58.200 0.010 0.000 0.983 155 S CB -0.466 62.732 63.200 -0.003 0.000 0.803 155 S HN 0.897 nan 8.310 nan 0.000 0.480 156 E N 0.531 120.676 120.200 -0.090 0.000 2.072 156 E HA -0.101 4.247 4.350 -0.004 0.000 0.191 156 E C 1.513 178.092 176.600 -0.035 0.000 0.985 156 E CA 1.328 57.649 56.400 -0.131 0.000 0.801 156 E CB -0.258 29.264 29.700 -0.297 0.000 0.750 156 E HN 0.576 nan 8.360 nan 0.000 0.452 157 Y N -0.844 119.512 120.300 0.095 0.000 2.286 157 Y HA -0.042 4.505 4.550 -0.004 0.000 0.293 157 Y C 2.409 178.379 175.900 0.116 0.000 1.124 157 Y CA 0.554 58.730 58.100 0.127 0.000 1.178 157 Y CB -0.544 38.020 38.460 0.172 0.000 1.010 157 Y HN 0.193 nan 8.280 nan 0.000 0.536 158 c N -2.238 116.504 118.600 0.238 0.000 2.594 158 c HA 0.119 4.686 4.570 -0.004 0.000 0.265 158 c C 1.352 175.511 174.090 0.115 0.000 1.351 158 c CA -0.288 56.132 56.329 0.152 0.000 1.744 158 c CB -1.492 41.086 42.510 0.114 0.000 1.890 158 c HN 0.699 nan 8.230 nan 0.000 0.551 159 c N 1.904 120.576 118.600 0.119 0.000 4.365 159 c HA -0.200 4.368 4.570 -0.004 0.000 0.299 159 c C 2.250 176.379 174.090 0.064 0.000 1.409 159 c CA 1.160 57.550 56.329 0.102 0.000 2.007 159 c CB -3.253 39.339 42.510 0.136 0.000 1.264 159 c HN 0.847 nan 8.230 nan 0.000 0.777 160 T N -1.626 112.959 114.554 0.052 0.000 2.720 160 T HA -0.236 4.111 4.350 -0.004 0.000 0.268 160 T C 1.469 176.185 174.700 0.027 0.000 1.037 160 T CA 2.490 64.611 62.100 0.035 0.000 1.144 160 T CB -0.502 68.385 68.868 0.031 0.000 0.864 160 T HN 1.078 nan 8.240 nan 0.000 0.444 161 T N -1.926 112.644 114.554 0.027 0.000 3.148 161 T HA 0.424 4.771 4.350 -0.004 0.000 0.253 161 T C 1.866 176.581 174.700 0.025 0.000 1.134 161 T CA 0.685 62.797 62.100 0.021 0.000 1.051 161 T CB -0.789 68.088 68.868 0.016 0.000 0.959 161 T HN 1.116 nan 8.240 nan 0.000 0.525 162 G N 1.436 110.256 108.800 0.033 0.000 2.189 162 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.267 162 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.267 162 G C -0.011 174.917 174.900 0.047 0.000 0.975 162 G CA 0.367 45.489 45.100 0.036 0.000 0.644 162 G HN 0.650 nan 8.290 nan 0.000 0.537 163 K N 0.559 120.987 120.400 0.047 0.000 2.527 163 K HA 0.569 4.887 4.320 -0.004 0.000 0.240 163 K C 0.049 176.684 176.600 0.058 0.000 0.989 163 K CA -0.118 56.199 56.287 0.050 0.000 0.985 163 K CB 1.062 33.580 32.500 0.030 0.000 1.221 163 K HN 0.659 nan 8.250 nan 0.000 0.458 164 c N -1.151 117.507 118.600 0.098 0.000 3.173 164 c HA 0.922 5.490 4.570 -0.004 0.000 0.310 164 c C 0.314 174.488 174.090 0.141 0.000 1.306 164 c CA -0.770 55.620 56.329 0.102 0.000 1.426 164 c CB 0.981 43.579 42.510 0.147 0.000 1.800 164 c HN 0.797 nan 8.230 nan 0.000 0.470 165 G N 0.344 109.159 108.800 0.025 0.000 3.013 165 G HA2 0.896 4.853 3.960 -0.004 0.000 0.278 165 G HA3 0.896 4.853 3.960 -0.004 0.000 0.278 165 G C -3.069 171.565 174.900 -0.442 0.000 1.353 165 G CA -1.367 43.703 45.100 -0.050 0.000 1.043 165 G HN 0.798 nan 8.290 nan 0.000 0.523 166 P HA 0.282 nan 4.420 nan 0.000 0.272 166 P C -0.181 176.946 177.300 -0.288 0.000 1.230 166 P CA 0.131 62.803 63.100 -0.713 0.000 0.788 166 P CB 1.242 32.764 31.700 -0.297 0.000 0.949 167 T N -3.692 110.773 114.554 -0.149 0.000 2.864 167 T HA 0.255 4.603 4.350 -0.004 0.000 0.289 167 T C 1.041 175.753 174.700 0.020 0.000 1.082 167 T CA -0.639 61.468 62.100 0.012 0.000 1.009 167 T CB 1.633 70.652 68.868 0.253 0.000 1.234 167 T HN 0.415 nan 8.240 nan 0.000 0.526 168 E N -0.476 119.689 120.200 -0.057 0.000 2.118 168 E HA -0.187 4.161 4.350 -0.004 0.000 0.195 168 E C 1.096 177.665 176.600 -0.053 0.000 0.992 168 E CA 1.573 57.895 56.400 -0.129 0.000 0.804 168 E CB -0.283 29.239 29.700 -0.296 0.000 0.741 168 E HN 0.707 nan 8.360 nan 0.000 0.458 169 Y N 0.591 120.971 120.300 0.133 0.000 2.200 169 Y HA -0.158 4.390 4.550 -0.004 0.000 0.290 169 Y C 2.913 179.026 175.900 0.355 0.000 1.137 169 Y CA 1.306 59.518 58.100 0.186 0.000 1.163 169 Y CB -0.845 37.668 38.460 0.087 0.000 0.988 169 Y HN 0.189 nan 8.280 nan 0.000 0.518 170 S N 0.374 116.331 115.700 0.428 0.000 2.382 170 S HA -0.189 4.278 4.470 -0.004 0.000 0.228 170 S C 1.976 176.786 174.600 0.351 0.000 1.027 170 S CA 0.985 59.438 58.200 0.422 0.000 0.991 170 S CB -0.457 62.888 63.200 0.241 0.000 0.823 170 S HN 0.414 nan 8.310 nan 0.000 0.469 171 R N -0.195 120.437 120.500 0.220 0.000 2.152 171 R HA 0.001 4.339 4.340 -0.004 0.000 0.232 171 R C 2.089 178.474 176.300 0.142 0.000 1.117 171 R CA 1.471 57.660 56.100 0.148 0.000 0.981 171 R CB -0.537 29.813 30.300 0.083 0.000 0.870 171 R HN 0.610 nan 8.270 nan 0.000 0.451 172 F N 0.688 120.673 119.950 0.058 0.000 2.084 172 F HA -0.150 4.375 4.527 -0.004 0.000 0.296 172 F C 1.612 177.354 175.800 -0.097 0.000 1.111 172 F CA 1.298 59.257 58.000 -0.068 0.000 1.224 172 F CB -0.491 38.407 39.000 -0.170 0.000 0.991 172 F HN -0.183 nan 8.300 nan 0.000 0.471 173 F N 0.851 120.632 119.950 -0.282 0.000 2.171 173 F HA -0.121 4.403 4.527 -0.004 0.000 0.300 173 F C 2.401 178.060 175.800 -0.234 0.000 1.090 173 F CA 1.734 59.509 58.000 -0.374 0.000 1.293 173 F CB -0.820 38.171 39.000 -0.015 0.000 1.013 173 F HN -0.046 nan 8.300 nan 0.000 0.486 174 K N 0.707 121.162 120.400 0.092 0.000 2.097 174 K HA -0.128 4.189 4.320 -0.004 0.000 0.205 174 K C 2.176 178.759 176.600 -0.028 0.000 1.050 174 K CA 1.085 57.406 56.287 0.058 0.000 0.938 174 K CB -0.242 32.323 32.500 0.107 0.000 0.718 174 K HN 0.098 nan 8.250 nan 0.000 0.442 175 R N -0.246 120.206 120.500 -0.080 0.000 2.066 175 R HA -0.041 4.296 4.340 -0.004 0.000 0.232 175 R C 1.850 178.066 176.300 -0.141 0.000 1.131 175 R CA 1.208 57.255 56.100 -0.089 0.000 0.955 175 R CB -0.201 30.056 30.300 -0.071 0.000 0.851 175 R HN 0.145 nan 8.270 nan 0.000 0.432 176 L N -0.036 121.016 121.223 -0.284 0.000 2.093 176 L HA -0.066 4.272 4.340 -0.004 0.000 0.208 176 L C 0.574 177.349 176.870 -0.157 0.000 1.085 176 L CA 1.003 55.676 54.840 -0.279 0.000 0.755 176 L CB -0.227 41.513 42.059 -0.531 0.000 0.904 176 L HN 0.340 nan 8.230 nan 0.000 0.435 177 c N 0.006 118.537 118.600 -0.116 0.000 3.002 177 c HA 0.265 4.833 4.570 -0.004 0.000 0.248 177 c C -1.037 173.058 174.090 0.009 0.000 1.153 177 c CA -0.794 55.525 56.329 -0.016 0.000 1.502 177 c CB 0.848 43.385 42.510 0.045 0.000 1.805 177 c HN 0.144 nan 8.230 nan 0.000 0.450 178 P HA -0.095 nan 4.420 nan 0.000 0.219 178 P C 0.695 177.986 177.300 -0.014 0.000 1.146 178 P CA 1.515 64.611 63.100 -0.006 0.000 0.808 178 P CB 0.184 31.879 31.700 -0.009 0.000 0.779 179 D N -1.131 119.273 120.400 0.007 0.000 2.336 179 D HA 0.260 4.897 4.640 -0.004 0.000 0.228 179 D C 0.477 176.792 176.300 0.026 0.000 1.120 179 D CA 0.247 54.249 54.000 0.004 0.000 0.839 179 D CB -0.008 40.810 40.800 0.031 0.000 0.932 179 D HN 0.096 nan 8.370 nan 0.000 0.509 180 A N -0.128 122.713 122.820 0.034 0.000 2.454 180 A HA 0.570 4.887 4.320 -0.004 0.000 0.302 180 A C -0.747 176.868 177.584 0.053 0.000 1.079 180 A CA -0.677 51.424 52.037 0.107 0.000 0.731 180 A CB 0.991 20.104 19.000 0.187 0.000 1.299 180 A HN -0.049 nan 8.150 nan 0.000 0.413 181 F N 1.631 121.607 119.950 0.042 0.000 2.543 181 F HA 0.174 4.698 4.527 -0.005 0.000 0.375 181 F C 1.824 177.638 175.800 0.022 0.000 1.075 181 F CA 1.301 59.303 58.000 0.002 0.000 1.225 181 F CB 1.106 40.082 39.000 -0.040 0.000 1.099 181 F HN 0.630 nan 8.300 nan 0.000 0.561 182 S N 2.756 118.580 115.700 0.207 0.000 2.502 182 S HA 0.171 4.639 4.470 -0.004 0.000 0.215 182 S C -0.396 174.402 174.600 0.330 0.000 1.009 182 S CA 0.055 58.404 58.200 0.248 0.000 0.908 182 S CB -0.227 63.170 63.200 0.328 0.000 0.801 182 S HN 0.622 nan 8.310 nan 0.000 0.505 183 Y N -2.975 117.412 120.300 0.145 0.000 2.689 183 Y HA 0.667 5.215 4.550 -0.004 0.000 0.333 183 Y C 0.608 176.600 175.900 0.153 0.000 1.208 183 Y CA -1.608 56.569 58.100 0.128 0.000 1.055 183 Y CB 0.531 39.081 38.460 0.150 0.000 1.304 183 Y HN -0.252 nan 8.280 nan 0.000 0.455 184 V N 1.231 121.203 119.914 0.097 0.000 2.278 184 V HA -0.291 3.827 4.120 -0.004 0.000 0.251 184 V C 1.622 177.622 176.094 -0.156 0.000 1.062 184 V CA 2.542 64.827 62.300 -0.026 0.000 1.038 184 V CB -0.624 31.231 31.823 0.053 0.000 0.646 184 V HN 0.771 nan 8.190 nan 0.000 0.447 185 L N 0.066 121.090 121.223 -0.332 0.000 2.728 185 L HA 0.259 4.596 4.340 -0.004 0.000 0.235 185 L C 0.447 176.943 176.870 -0.623 0.000 1.197 185 L CA -0.339 54.324 54.840 -0.294 0.000 0.992 185 L CB -0.270 41.808 42.059 0.032 0.000 1.263 185 L HN 0.275 nan 8.230 nan 0.000 0.484 186 D N 2.010 121.811 120.400 -0.998 0.000 2.400 186 D HA -0.063 4.574 4.640 -0.004 0.000 0.238 186 D C 0.335 176.484 176.300 -0.251 0.000 1.157 186 D CA 0.116 53.702 54.000 -0.690 0.000 0.889 186 D CB 0.876 41.424 40.800 -0.420 0.000 1.199 186 D HN -0.026 nan 8.370 nan 0.000 0.436 187 K N 3.235 123.540 120.400 -0.158 0.000 2.419 187 K HA 0.103 4.420 4.320 -0.004 0.000 0.282 187 K C -2.238 174.206 176.600 -0.260 0.000 1.056 187 K CA -1.045 55.170 56.287 -0.121 0.000 1.035 187 K CB 0.211 32.670 32.500 -0.068 0.000 0.921 187 K HN 0.190 nan 8.250 nan 0.000 0.472 188 P HA -0.099 nan 4.420 nan 0.000 0.261 188 P C -0.497 176.605 177.300 -0.330 0.000 1.165 188 P CA 0.417 63.381 63.100 -0.227 0.000 0.759 188 P CB 0.501 32.245 31.700 0.073 0.000 0.772 189 T N -1.608 112.614 114.554 -0.553 0.000 3.331 189 T HA 0.166 4.513 4.350 -0.004 0.000 0.282 189 T C 0.218 174.923 174.700 0.008 0.000 1.010 189 T CA -0.435 61.511 62.100 -0.256 0.000 0.928 189 T CB -0.724 67.955 68.868 -0.316 0.000 1.154 189 T HN 0.153 nan 8.240 nan 0.000 0.516 190 T N 2.404 117.050 114.554 0.153 0.000 2.869 190 T HA 0.478 4.826 4.350 -0.004 0.000 0.295 190 T C 0.132 174.937 174.700 0.174 0.000 0.987 190 T CA -0.311 61.946 62.100 0.261 0.000 1.109 190 T CB 1.309 70.376 68.868 0.331 0.000 0.932 190 T HN 0.188 nan 8.240 nan 0.000 0.518 191 V N 3.691 123.689 119.914 0.140 0.000 2.472 191 V HA 0.352 4.469 4.120 -0.004 0.000 0.290 191 V C 0.543 176.669 176.094 0.053 0.000 1.037 191 V CA -0.751 61.591 62.300 0.070 0.000 0.908 191 V CB 1.837 33.661 31.823 0.002 0.000 0.985 191 V HN 0.942 nan 8.190 nan 0.000 0.454 192 T N 4.042 118.599 114.554 0.006 0.000 2.744 192 T HA 0.411 4.758 4.350 -0.004 0.000 0.291 192 T C -0.222 174.381 174.700 -0.162 0.000 0.957 192 T CA -0.151 61.849 62.100 -0.166 0.000 1.002 192 T CB 0.466 69.286 68.868 -0.080 0.000 0.919 192 T HN 0.743 nan 8.240 nan 0.000 0.468 193 c N 4.843 123.314 118.600 -0.216 0.000 2.595 193 c HA 0.620 5.187 4.570 -0.004 0.000 0.338 193 c C -2.235 171.768 174.090 -0.146 0.000 1.219 193 c CA -1.869 54.381 56.329 -0.130 0.000 1.811 193 c CB 1.524 44.006 42.510 -0.047 0.000 2.313 193 c HN 0.584 nan 8.230 nan 0.000 0.499 194 P HA 0.183 nan 4.420 nan 0.000 0.269 194 P C -0.026 177.226 177.300 -0.079 0.000 1.209 194 P CA 0.556 63.600 63.100 -0.094 0.000 0.776 194 P CB 0.311 31.955 31.700 -0.093 0.000 0.876 195 G N 1.211 109.981 108.800 -0.051 0.000 2.414 195 G HA2 0.187 4.145 3.960 -0.004 0.000 0.236 195 G HA3 0.187 4.145 3.960 -0.004 0.000 0.236 195 G C 0.118 175.003 174.900 -0.024 0.000 1.293 195 G CA -0.013 45.076 45.100 -0.017 0.000 0.869 195 G HN 0.557 nan 8.290 nan 0.000 0.556 196 S N -0.267 115.436 115.700 0.004 0.000 3.635 196 S HA -0.187 4.280 4.470 -0.004 0.000 0.328 196 S C 0.995 175.536 174.600 -0.099 0.000 1.135 196 S CA 0.747 58.938 58.200 -0.016 0.000 0.942 196 S CB -1.657 61.531 63.200 -0.021 0.000 0.930 196 S HN 0.900 nan 8.310 nan 0.000 0.512 197 S N 1.850 117.456 115.700 -0.157 0.000 2.624 197 S HA 0.474 4.942 4.470 -0.004 0.000 0.263 197 S C 0.575 174.802 174.600 -0.622 0.000 1.287 197 S CA -0.641 57.312 58.200 -0.411 0.000 0.990 197 S CB 0.450 63.310 63.200 -0.565 0.000 0.950 197 S HN 0.496 nan 8.310 nan 0.000 0.561 198 N N -0.318 117.899 118.700 -0.805 0.000 2.362 198 N HA 0.592 5.330 4.740 -0.004 0.000 0.299 198 N C -1.459 173.379 175.510 -1.121 0.000 1.170 198 N CA -0.319 52.281 53.050 -0.749 0.000 0.825 198 N CB 1.215 39.467 38.487 -0.392 0.000 1.299 198 N HN 0.515 nan 8.380 nan 0.000 0.502 199 Y N -0.559 119.384 120.300 -0.595 0.000 2.677 199 Y HA 0.534 5.082 4.550 -0.003 0.000 0.334 199 Y C -0.007 175.732 175.900 -0.267 0.000 1.154 199 Y CA -1.037 56.792 58.100 -0.450 0.000 1.070 199 Y CB 1.846 39.970 38.460 -0.561 0.000 1.294 199 Y HN 0.249 nan 8.280 nan 0.000 0.475 200 R N 0.810 121.372 120.500 0.104 0.000 2.533 200 R HA 0.746 5.084 4.340 -0.004 0.000 0.288 200 R C -2.508 173.865 176.300 0.121 0.000 1.039 200 R CA -0.570 55.566 56.100 0.059 0.000 0.909 200 R CB 1.720 32.021 30.300 0.002 0.000 1.195 200 R HN 0.557 nan 8.270 nan 0.000 0.438 201 V N 3.670 123.579 119.914 -0.008 0.000 2.384 201 V HA 0.404 4.522 4.120 -0.004 0.000 0.287 201 V C -0.379 175.510 176.094 -0.341 0.000 1.020 201 V CA -0.450 61.750 62.300 -0.166 0.000 0.850 201 V CB 1.847 33.463 31.823 -0.344 0.000 0.987 201 V HN 0.803 nan 8.190 nan 0.000 0.436 202 T N 5.845 120.235 114.554 -0.274 0.000 2.770 202 T HA 0.599 4.946 4.350 -0.004 0.000 0.283 202 T C -0.526 174.021 174.700 -0.254 0.000 0.988 202 T CA -0.191 61.759 62.100 -0.249 0.000 0.957 202 T CB 0.532 69.359 68.868 -0.070 0.000 0.930 202 T HN 0.242 nan 8.240 nan 0.000 0.443 203 F N 1.008 120.970 119.950 0.021 0.000 2.396 203 F HA 0.343 4.868 4.527 -0.004 0.000 0.343 203 F C 1.248 177.040 175.800 -0.012 0.000 1.104 203 F CA -1.348 56.657 58.000 0.008 0.000 1.161 203 F CB 0.145 39.136 39.000 -0.016 0.000 1.146 203 F HN 0.683 nan 8.300 nan 0.000 0.522 204 c N 3.356 122.080 118.600 0.206 0.000 4.209 204 c HA -0.141 4.427 4.570 -0.004 0.000 0.305 204 c C -0.676 173.466 174.090 0.086 0.000 1.339 204 c CA -0.498 55.904 56.329 0.121 0.000 2.062 204 c CB -2.306 40.218 42.510 0.024 0.000 1.307 204 c HN 0.713 nan 8.230 nan 0.000 0.706 205 P HA -0.132 nan 4.420 nan 0.000 0.218 205 P C 1.079 178.414 177.300 0.059 0.000 1.148 205 P CA 2.001 65.140 63.100 0.065 0.000 0.822 205 P CB 0.000 31.744 31.700 0.073 0.000 0.784 206 T N -1.298 113.301 114.554 0.074 0.000 3.393 206 T HA 0.466 4.813 4.350 -0.004 0.000 0.248 206 T C 0.513 175.246 174.700 0.055 0.000 0.992 206 T CA -0.384 61.754 62.100 0.062 0.000 0.929 206 T CB -0.976 67.935 68.868 0.071 0.000 1.065 206 T HN 0.063 nan 8.240 nan 0.000 0.597 207 A N 0.000 122.847 122.820 0.045 0.000 2.254 207 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.057 52.037 0.034 0.000 0.836 207 A CB 0.000 19.013 19.000 0.021 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486