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 1vbc_1_2 DATA FIRST_RESID 6 DATA SEQUENCE ACGYSDRVLQ LTLGNSTITT QEAANSVVAY GRWPEFIRDD EANPVDQPTE DATA SEQUENCE PDVATCRFYT LDTVMWGKES KGWWWKLPDA LRDMGLFGQN MYYHYLGRSG DATA SEQUENCE YTVHVQCNAS KFHQGALGVF AIPEYCLAGD SDKQRYTSYA NANPGERGGK DATA SEQUENCE FYSQFNKDNA VTSPKREFCP VDYLLGCGVL LGNAFVYPHQ IINLRTNNSA DATA SEQUENCE TIVLPYVNAL AIDSMVKHNN WGIAILPLSP LDFAQDSSVE IPITVTIAPM DATA SEQUENCE CSEFNGLRNV TAPKFQ 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.645 177.584 0.101 0.000 1.274 6 A CA 0.000 52.092 52.037 0.091 0.000 0.836 6 A CB 0.000 19.053 19.000 0.089 0.000 0.831 7 C N -1.019 118.287 119.300 0.009 0.000 5.885 7 C HA -0.115 4.345 4.460 -0.000 0.000 0.328 7 C C 1.911 176.752 174.990 -0.248 0.000 2.433 7 C CA 1.961 60.907 59.018 -0.120 0.000 2.197 7 C CB -1.279 26.365 27.740 -0.160 0.000 3.236 7 C HN 2.994 nan 8.230 nan 0.000 0.260 8 G N -2.176 106.419 108.800 -0.343 0.000 3.034 8 G HA2 0.235 4.195 3.960 -0.000 0.000 0.222 8 G HA3 0.235 4.195 3.960 -0.000 0.000 0.222 8 G C -0.418 174.311 174.900 -0.286 0.000 0.980 8 G CA -0.009 44.932 45.100 -0.263 0.000 1.008 8 G HN 0.591 nan 8.290 nan 0.000 0.632 9 Y N 1.240 121.535 120.300 -0.008 0.000 2.357 9 Y HA 0.615 5.165 4.550 -0.000 0.000 0.340 9 Y C 1.027 176.923 175.900 -0.007 0.000 1.260 9 Y CA 0.660 58.755 58.100 -0.008 0.000 1.425 9 Y CB 1.440 39.894 38.460 -0.009 0.000 1.326 9 Y HN 0.241 nan 8.280 nan 0.000 0.580 10 S N -0.192 115.607 115.700 0.164 0.000 2.588 10 S HA 0.253 4.723 4.470 -0.000 0.000 0.275 10 S C 0.061 174.699 174.600 0.063 0.000 1.130 10 S CA -0.780 57.469 58.200 0.083 0.000 0.855 10 S CB 1.444 64.670 63.200 0.043 0.000 1.116 10 S HN 0.663 nan 8.310 nan 0.000 0.472 11 D N 1.053 121.479 120.400 0.042 0.000 2.310 11 D HA 0.067 4.707 4.640 -0.000 0.000 0.212 11 D C 1.591 177.905 176.300 0.024 0.000 0.965 11 D CA 1.005 55.023 54.000 0.030 0.000 0.879 11 D CB 0.206 41.020 40.800 0.023 0.000 0.921 11 D HN 0.578 nan 8.370 nan 0.000 0.510 12 R N -1.047 119.467 120.500 0.023 0.000 2.334 12 R HA 0.229 4.569 4.340 -0.000 0.000 0.212 12 R C -0.192 176.118 176.300 0.018 0.000 0.897 12 R CA 0.014 56.124 56.100 0.017 0.000 1.056 12 R CB 1.276 31.582 30.300 0.011 0.000 1.046 12 R HN -0.061 nan 8.270 nan 0.000 0.513 13 V N 2.832 122.761 119.914 0.026 0.000 2.326 13 V HA 0.382 4.502 4.120 -0.000 0.000 0.281 13 V C -0.529 175.582 176.094 0.028 0.000 1.015 13 V CA -0.538 61.777 62.300 0.025 0.000 0.823 13 V CB 1.431 33.272 31.823 0.031 0.000 1.009 13 V HN 0.122 nan 8.190 nan 0.000 0.436 14 L N 3.966 125.192 121.223 0.006 0.000 2.341 14 L HA 0.698 5.038 4.340 -0.000 0.000 0.267 14 L C -0.510 176.339 176.870 -0.036 0.000 1.009 14 L CA -0.621 54.214 54.840 -0.008 0.000 0.819 14 L CB 2.431 44.478 42.059 -0.019 0.000 1.323 14 L HN 0.555 nan 8.230 nan 0.000 0.425 15 Q N 2.240 122.022 119.800 -0.031 0.000 2.309 15 Q HA 0.565 4.905 4.340 -0.000 0.000 0.270 15 Q C -1.844 174.136 176.000 -0.033 0.000 1.023 15 Q CA -0.526 55.250 55.803 -0.045 0.000 0.758 15 Q CB 1.833 30.561 28.738 -0.017 0.000 1.247 15 Q HN 0.548 nan 8.270 nan 0.000 0.455 16 L N 3.419 124.602 121.223 -0.066 0.000 2.280 16 L HA 0.547 4.887 4.340 -0.000 0.000 0.287 16 L C -0.581 176.365 176.870 0.127 0.000 1.023 16 L CA -0.505 54.356 54.840 0.035 0.000 0.819 16 L CB 1.766 43.826 42.059 0.002 0.000 1.212 16 L HN 0.574 nan 8.230 nan 0.000 0.420 17 T N 4.947 119.584 114.554 0.138 0.000 2.815 17 T HA 0.624 4.974 4.350 -0.000 0.000 0.289 17 T C -0.366 174.391 174.700 0.094 0.000 1.000 17 T CA -0.342 61.834 62.100 0.128 0.000 0.958 17 T CB 1.219 70.121 68.868 0.056 0.000 0.944 17 T HN 0.300 nan 8.240 nan 0.000 0.442 18 L N 2.928 124.194 121.223 0.073 0.000 2.406 18 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 18 L C 1.109 177.927 176.870 -0.087 0.000 0.980 18 L CA -0.459 54.325 54.840 -0.093 0.000 0.831 18 L CB 1.511 43.332 42.059 -0.395 0.000 1.253 18 L HN 0.924 nan 8.230 nan 0.000 0.406 19 G N 3.347 112.109 108.800 -0.062 0.000 2.622 19 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.307 19 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.307 19 G C 0.492 175.378 174.900 -0.023 0.000 1.226 19 G CA 0.674 45.746 45.100 -0.046 0.000 0.997 19 G HN 0.918 nan 8.290 nan 0.000 0.551 20 N N 1.151 119.835 118.700 -0.026 0.000 2.322 20 N HA 0.293 5.033 4.740 -0.000 0.000 0.216 20 N C 0.369 175.881 175.510 0.004 0.000 1.144 20 N CA 0.939 53.984 53.050 -0.009 0.000 0.830 20 N CB 0.142 38.623 38.487 -0.010 0.000 1.034 20 N HN 1.216 nan 8.380 nan 0.000 0.484 21 S N -1.358 114.358 115.700 0.027 0.000 2.502 21 S HA 0.630 5.100 4.470 -0.000 0.000 0.304 21 S C -0.623 174.061 174.600 0.141 0.000 1.097 21 S CA -0.582 57.672 58.200 0.089 0.000 1.045 21 S CB 1.913 65.211 63.200 0.164 0.000 1.019 21 S HN 0.028 nan 8.310 nan 0.000 0.481 22 T N 3.466 118.054 114.554 0.057 0.000 2.848 22 T HA 0.536 4.886 4.350 -0.000 0.000 0.285 22 T C -0.584 174.049 174.700 -0.111 0.000 0.995 22 T CA -0.451 61.652 62.100 0.004 0.000 0.970 22 T CB 0.627 69.492 68.868 -0.005 0.000 0.976 22 T HN 0.672 nan 8.240 nan 0.000 0.441 23 I N 3.440 123.875 120.570 -0.226 0.000 2.404 23 I HA 0.459 4.629 4.170 -0.000 0.000 0.293 23 I C 0.521 176.498 176.117 -0.233 0.000 0.992 23 I CA -0.740 60.358 61.300 -0.336 0.000 1.149 23 I CB 1.930 39.510 38.000 -0.700 0.000 1.315 23 I HN 0.625 nan 8.210 nan 0.000 0.446 24 T N 0.994 115.449 114.554 -0.164 0.000 2.829 24 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 24 T C -0.461 174.190 174.700 -0.081 0.000 0.999 24 T CA -0.698 61.339 62.100 -0.104 0.000 0.983 24 T CB 1.854 70.686 68.868 -0.060 0.000 0.968 24 T HN 0.570 nan 8.240 nan 0.000 0.446 25 T N 2.111 116.632 114.554 -0.056 0.000 2.879 25 T HA 0.342 4.692 4.350 -0.000 0.000 0.290 25 T C 0.399 175.094 174.700 -0.007 0.000 0.993 25 T CA -0.597 61.495 62.100 -0.012 0.000 0.975 25 T CB 1.686 70.575 68.868 0.035 0.000 0.981 25 T HN 0.717 nan 8.240 nan 0.000 0.439 26 Q N 2.461 122.257 119.800 -0.006 0.000 2.360 26 Q HA 0.210 4.550 4.340 -0.000 0.000 0.202 26 Q C 0.035 176.034 176.000 -0.002 0.000 0.915 26 Q CA 0.414 56.214 55.803 -0.005 0.000 0.943 26 Q CB 0.616 29.348 28.738 -0.010 0.000 1.064 26 Q HN 0.701 nan 8.270 nan 0.000 0.511 27 E N 0.175 120.375 120.200 0.001 0.000 4.230 27 E HA 0.292 4.642 4.350 -0.000 0.000 0.218 27 E C -1.206 175.395 176.600 0.003 0.000 1.140 27 E CA -0.290 56.110 56.400 0.000 0.000 1.405 27 E CB 1.160 30.857 29.700 -0.005 0.000 1.193 27 E HN 0.155 nan 8.360 nan 0.000 0.423 28 A N 0.595 123.421 122.820 0.011 0.000 2.246 28 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 28 A C 0.322 177.910 177.584 0.007 0.000 1.103 28 A CA -0.166 51.879 52.037 0.013 0.000 0.844 28 A CB 0.773 19.790 19.000 0.028 0.000 1.136 28 A HN 0.310 nan 8.150 nan 0.000 0.500 29 A N 1.530 124.351 122.820 0.002 0.000 3.218 29 A HA 0.531 4.851 4.320 -0.000 0.000 0.321 29 A C 0.479 178.062 177.584 -0.000 0.000 1.012 29 A CA -0.201 51.836 52.037 0.001 0.000 0.948 29 A CB -0.931 18.067 19.000 -0.004 0.000 1.050 29 A HN 1.143 nan 8.150 nan 0.000 0.492 30 N N 0.273 118.978 118.700 0.007 0.000 2.615 30 N HA -0.216 4.524 4.740 -0.000 0.000 0.167 30 N C -0.119 175.395 175.510 0.007 0.000 0.858 30 N CA 1.585 54.641 53.050 0.010 0.000 0.890 30 N CB -0.769 37.722 38.487 0.007 0.000 0.837 30 N HN 1.320 nan 8.380 nan 0.000 0.671 31 S N -1.418 114.287 115.700 0.008 0.000 2.536 31 S HA 0.649 5.119 4.470 -0.000 0.000 0.271 31 S C -0.814 173.778 174.600 -0.014 0.000 1.134 31 S CA -0.816 57.385 58.200 0.000 0.000 0.897 31 S CB 1.926 65.144 63.200 0.030 0.000 1.094 31 S HN 0.497 nan 8.310 nan 0.000 0.473 32 V N 2.274 122.152 119.914 -0.061 0.000 2.465 32 V HA 0.427 4.547 4.120 -0.000 0.000 0.279 32 V C -0.366 175.670 176.094 -0.098 0.000 1.045 32 V CA -0.563 61.681 62.300 -0.092 0.000 0.938 32 V CB 1.512 33.235 31.823 -0.166 0.000 0.986 32 V HN 0.805 nan 8.190 nan 0.000 0.467 33 V N 5.126 125.007 119.914 -0.054 0.000 2.294 33 V HA 0.442 4.562 4.120 -0.000 0.000 0.272 33 V C 0.772 176.817 176.094 -0.081 0.000 1.027 33 V CA -0.774 61.489 62.300 -0.062 0.000 0.823 33 V CB 1.124 33.010 31.823 0.104 0.000 1.030 33 V HN 1.011 nan 8.190 nan 0.000 0.457 34 A N 4.677 127.391 122.820 -0.177 0.000 2.572 34 A HA 0.180 4.500 4.320 -0.000 0.000 0.256 34 A C 0.529 178.084 177.584 -0.048 0.000 1.041 34 A CA 0.418 52.317 52.037 -0.231 0.000 0.790 34 A CB -0.931 17.887 19.000 -0.302 0.000 0.947 34 A HN 1.083 nan 8.150 nan 0.000 0.518 35 Y N 0.344 120.705 120.300 0.101 0.000 4.324 35 Y HA -0.288 4.262 4.550 -0.000 0.000 0.224 35 Y C 1.725 177.679 175.900 0.090 0.000 1.113 35 Y CA 1.484 59.650 58.100 0.109 0.000 1.887 35 Y CB -1.814 36.730 38.460 0.141 0.000 1.602 35 Y HN 2.188 nan 8.280 nan 0.000 0.654 36 G N -0.675 108.229 108.800 0.173 0.000 2.155 36 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 36 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 36 G C 0.220 175.226 174.900 0.176 0.000 0.983 36 G CA 0.254 45.446 45.100 0.154 0.000 0.676 36 G HN 0.348 nan 8.290 nan 0.000 0.528 37 R N -0.459 120.155 120.500 0.190 0.000 2.360 37 R HA 0.239 4.579 4.340 -0.000 0.000 0.318 37 R C -0.186 176.222 176.300 0.180 0.000 0.950 37 R CA -0.829 55.388 56.100 0.195 0.000 0.837 37 R CB 0.931 31.346 30.300 0.192 0.000 1.165 37 R HN 0.327 nan 8.270 nan 0.000 0.458 38 W N 5.773 127.098 121.300 0.042 0.000 2.190 38 W HA 0.176 4.837 4.660 0.000 0.000 0.330 38 W C -2.018 174.508 176.519 0.011 0.000 1.299 38 W CA -1.594 55.760 57.345 0.015 0.000 1.215 38 W CB 0.831 30.292 29.460 0.003 0.000 1.147 38 W HN 0.314 nan 8.180 nan 0.000 0.563 39 P HA -0.109 nan 4.420 nan 0.000 0.263 39 P C -0.930 176.378 177.300 0.013 0.000 1.175 39 P CA 1.015 64.046 63.100 -0.114 0.000 0.761 39 P CB 0.415 31.948 31.700 -0.278 0.000 0.794 40 E N 1.437 121.612 120.200 -0.041 0.000 2.429 40 E HA 0.496 4.846 4.350 -0.000 0.000 0.276 40 E C -1.197 175.322 176.600 -0.135 0.000 0.953 40 E CA -0.933 55.451 56.400 -0.026 0.000 0.787 40 E CB 0.776 30.529 29.700 0.087 0.000 1.307 40 E HN 0.053 nan 8.360 nan 0.000 0.458 41 F N 0.980 120.922 119.950 -0.013 0.000 2.410 41 F HA 0.284 4.811 4.527 -0.000 0.000 0.334 41 F C 0.869 176.638 175.800 -0.051 0.000 1.134 41 F CA -0.481 57.487 58.000 -0.054 0.000 1.227 41 F CB 0.613 39.586 39.000 -0.046 0.000 1.194 41 F HN 0.334 nan 8.300 nan 0.000 0.571 42 I N 3.821 124.472 120.570 0.135 0.000 2.769 42 I HA -0.049 4.121 4.170 -0.000 0.000 0.285 42 I C 0.589 176.744 176.117 0.064 0.000 1.173 42 I CA 0.329 61.660 61.300 0.052 0.000 1.389 42 I CB -0.148 37.849 38.000 -0.005 0.000 1.404 42 I HN 0.431 nan 8.210 nan 0.000 0.544 43 R N 4.850 125.383 120.500 0.054 0.000 2.623 43 R HA -0.035 4.305 4.340 -0.000 0.000 0.271 43 R C 0.905 177.219 176.300 0.023 0.000 1.043 43 R CA -0.367 55.757 56.100 0.040 0.000 1.083 43 R CB 0.452 30.776 30.300 0.040 0.000 0.974 43 R HN 0.528 nan 8.270 nan 0.000 0.436 44 D N 1.606 122.014 120.400 0.015 0.000 2.203 44 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 44 D C 1.116 177.424 176.300 0.012 0.000 0.997 44 D CA 1.605 55.611 54.000 0.009 0.000 0.863 44 D CB -0.061 40.742 40.800 0.004 0.000 0.928 44 D HN 0.633 nan 8.370 nan 0.000 0.458 45 D N -0.153 120.256 120.400 0.015 0.000 2.340 45 D HA -0.068 4.572 4.640 -0.000 0.000 0.220 45 D C 0.918 177.229 176.300 0.019 0.000 1.039 45 D CA 0.324 54.333 54.000 0.016 0.000 0.866 45 D CB -0.188 40.622 40.800 0.016 0.000 0.913 45 D HN 0.229 nan 8.370 nan 0.000 0.523 46 E N -0.320 119.892 120.200 0.021 0.000 2.562 46 E HA 0.307 4.657 4.350 -0.000 0.000 0.214 46 E C 0.141 176.752 176.600 0.017 0.000 0.979 46 E CA -0.345 56.069 56.400 0.023 0.000 1.002 46 E CB 1.196 30.913 29.700 0.029 0.000 1.048 46 E HN 0.254 nan 8.360 nan 0.000 0.488 47 A N 1.278 124.106 122.820 0.014 0.000 2.445 47 A HA 0.115 4.435 4.320 -0.000 0.000 0.242 47 A C 0.586 178.177 177.584 0.012 0.000 1.075 47 A CA 0.104 52.146 52.037 0.009 0.000 0.777 47 A CB 0.396 19.401 19.000 0.008 0.000 1.013 47 A HN 0.253 nan 8.150 nan 0.000 0.493 48 N N 0.589 119.295 118.700 0.010 0.000 2.802 48 N HA 0.105 4.845 4.740 -0.000 0.000 0.254 48 N C -1.980 173.545 175.510 0.026 0.000 1.012 48 N CA -0.085 52.977 53.050 0.019 0.000 0.986 48 N CB 0.042 38.541 38.487 0.020 0.000 1.711 48 N HN 0.521 nan 8.380 nan 0.000 0.581 49 P HA 0.041 nan 4.420 nan 0.000 0.267 49 P C 1.046 178.369 177.300 0.039 0.000 1.209 49 P CA 0.117 63.243 63.100 0.044 0.000 0.763 49 P CB 1.103 32.828 31.700 0.041 0.000 0.816 50 V N -0.114 119.827 119.914 0.045 0.000 3.129 50 V HA -0.030 4.090 4.120 -0.000 0.000 0.259 50 V C 0.713 176.829 176.094 0.036 0.000 1.116 50 V CA 0.515 62.836 62.300 0.035 0.000 1.127 50 V CB -1.077 30.766 31.823 0.033 0.000 0.742 50 V HN 0.561 nan 8.190 nan 0.000 0.474 51 D N 1.221 121.651 120.400 0.050 0.000 2.414 51 D HA 0.027 4.667 4.640 -0.000 0.000 0.242 51 D C 0.233 176.563 176.300 0.049 0.000 1.129 51 D CA -0.280 53.753 54.000 0.054 0.000 0.885 51 D CB 1.065 41.911 40.800 0.078 0.000 1.198 51 D HN 0.401 nan 8.370 nan 0.000 0.437 52 Q N 2.432 122.257 119.800 0.041 0.000 2.262 52 Q HA 0.129 4.469 4.340 -0.000 0.000 0.298 52 Q C -2.271 173.760 176.000 0.051 0.000 1.083 52 Q CA -0.673 55.149 55.803 0.032 0.000 0.962 52 Q CB 0.332 29.085 28.738 0.025 0.000 1.104 52 Q HN 0.298 nan 8.270 nan 0.000 0.376 53 P HA 0.175 nan 4.420 nan 0.000 0.274 53 P C -0.999 176.339 177.300 0.064 0.000 1.246 53 P CA -0.391 62.738 63.100 0.049 0.000 0.795 53 P CB 0.759 32.467 31.700 0.013 0.000 1.006 54 T N 0.969 115.585 114.554 0.104 0.000 2.799 54 T HA 0.312 4.662 4.350 -0.000 0.000 0.286 54 T C -0.111 174.686 174.700 0.162 0.000 0.973 54 T CA -0.467 61.712 62.100 0.132 0.000 1.035 54 T CB 0.488 69.459 68.868 0.172 0.000 0.932 54 T HN 0.313 nan 8.240 nan 0.000 0.469 55 E N 3.196 123.471 120.200 0.125 0.000 2.593 55 E HA 0.199 4.549 4.350 -0.000 0.000 0.232 55 E C -1.744 174.953 176.600 0.163 0.000 1.026 55 E CA -1.848 54.650 56.400 0.162 0.000 0.772 55 E CB 1.066 30.789 29.700 0.039 0.000 1.310 55 E HN 0.399 nan 8.360 nan 0.000 0.413 56 P HA -0.112 nan 4.420 nan 0.000 0.236 56 P C 0.343 177.727 177.300 0.141 0.000 1.172 56 P CA 0.596 63.791 63.100 0.159 0.000 0.759 56 P CB 0.242 32.047 31.700 0.174 0.000 0.843 57 D N 0.025 120.520 120.400 0.158 0.000 3.793 57 D HA -0.286 4.354 4.640 -0.000 0.000 0.154 57 D C 1.405 177.758 176.300 0.088 0.000 0.841 57 D CA 2.887 56.963 54.000 0.127 0.000 0.960 57 D CB -0.981 39.876 40.800 0.095 0.000 0.443 57 D HN -0.007 nan 8.370 nan 0.000 0.401 58 V N -2.098 117.848 119.914 0.054 0.000 2.660 58 V HA -0.056 4.064 4.120 -0.000 0.000 0.257 58 V C 2.242 178.355 176.094 0.032 0.000 1.088 58 V CA 2.998 65.312 62.300 0.024 0.000 1.106 58 V CB -1.479 30.352 31.823 0.014 0.000 0.686 58 V HN 0.649 nan 8.190 nan 0.000 0.481 59 A N 1.085 123.946 122.820 0.069 0.000 2.067 59 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 59 A C 2.364 180.047 177.584 0.165 0.000 1.156 59 A CA 1.935 54.028 52.037 0.094 0.000 0.683 59 A CB -0.611 18.445 19.000 0.094 0.000 0.808 59 A HN 0.797 nan 8.150 nan 0.000 0.455 60 T N -5.367 109.308 114.554 0.200 0.000 2.999 60 T HA 0.065 4.415 4.350 -0.000 0.000 0.247 60 T C 0.664 175.509 174.700 0.242 0.000 1.012 60 T CA 0.422 62.728 62.100 0.344 0.000 1.048 60 T CB -0.587 68.570 68.868 0.482 0.000 1.020 60 T HN 0.207 nan 8.240 nan 0.000 0.478 61 C N 4.302 123.657 119.300 0.091 0.000 2.400 61 C HA 0.699 5.159 4.460 -0.000 0.000 0.457 61 C C 0.692 175.561 174.990 -0.203 0.000 1.020 61 C CA -1.256 57.727 59.018 -0.059 0.000 1.258 61 C CB -2.377 25.334 27.740 -0.050 0.000 1.532 61 C HN 0.659 nan 8.230 nan 0.000 0.537 62 R N -0.679 119.628 120.500 -0.323 0.000 2.781 62 R HA 0.632 4.972 4.340 -0.000 0.000 0.269 62 R C -1.384 174.516 176.300 -0.666 0.000 1.025 62 R CA -0.834 54.972 56.100 -0.490 0.000 0.914 62 R CB 0.615 30.686 30.300 -0.382 0.000 1.236 62 R HN 0.038 nan 8.270 nan 0.000 0.465 63 F N 1.894 121.636 119.950 -0.347 0.000 2.439 63 F HA 0.270 4.797 4.527 -0.000 0.000 0.356 63 F C -0.438 175.160 175.800 -0.335 0.000 1.161 63 F CA -0.129 57.700 58.000 -0.284 0.000 1.151 63 F CB 0.125 39.026 39.000 -0.165 0.000 1.222 63 F HN 0.289 nan 8.300 nan 0.000 0.558 64 Y N 1.367 121.727 120.300 0.100 0.000 2.365 64 Y HA 0.264 4.814 4.550 -0.000 0.000 0.340 64 Y C 0.814 176.723 175.900 0.015 0.000 1.016 64 Y CA -0.672 57.452 58.100 0.040 0.000 1.196 64 Y CB 0.562 39.016 38.460 -0.009 0.000 1.167 64 Y HN 0.351 nan 8.280 nan 0.000 0.509 65 T N 5.873 120.507 114.554 0.134 0.000 2.728 65 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 65 T C 0.305 175.008 174.700 0.006 0.000 0.940 65 T CA -0.641 61.477 62.100 0.030 0.000 1.013 65 T CB -0.029 68.838 68.868 -0.001 0.000 0.912 65 T HN 0.375 nan 8.240 nan 0.000 0.484 66 L N 2.279 123.460 121.223 -0.070 0.000 2.466 66 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 66 L C 0.700 177.537 176.870 -0.055 0.000 1.189 66 L CA -1.015 53.774 54.840 -0.085 0.000 0.813 66 L CB 0.268 42.199 42.059 -0.213 0.000 1.118 66 L HN 0.479 nan 8.230 nan 0.000 0.471 67 D N 0.938 121.333 120.400 -0.008 0.000 2.533 67 D HA 0.006 4.646 4.640 -0.000 0.000 0.236 67 D C 0.067 176.371 176.300 0.006 0.000 1.137 67 D CA 0.395 54.402 54.000 0.011 0.000 0.867 67 D CB 0.562 41.385 40.800 0.038 0.000 1.170 67 D HN 0.456 nan 8.370 nan 0.000 0.474 68 T N 1.355 115.901 114.554 -0.012 0.000 2.916 68 T HA 0.280 4.630 4.350 -0.000 0.000 0.303 68 T C 0.518 175.217 174.700 -0.001 0.000 1.025 68 T CA -0.584 61.497 62.100 -0.031 0.000 1.142 68 T CB 0.696 69.542 68.868 -0.036 0.000 0.947 68 T HN 0.221 nan 8.240 nan 0.000 0.544 69 V N 1.631 121.519 119.914 -0.043 0.000 2.630 69 V HA 0.671 4.791 4.120 -0.000 0.000 0.305 69 V C -0.232 175.855 176.094 -0.012 0.000 1.046 69 V CA -1.158 61.127 62.300 -0.024 0.000 0.934 69 V CB 1.622 33.335 31.823 -0.184 0.000 1.003 69 V HN 0.653 nan 8.190 nan 0.000 0.451 70 M N 4.031 123.708 119.600 0.127 0.000 2.129 70 M HA 0.321 4.801 4.480 -0.000 0.000 0.348 70 M C -0.871 175.657 176.300 0.381 0.000 1.116 70 M CA -0.249 55.157 55.300 0.176 0.000 1.022 70 M CB 1.295 33.986 32.600 0.153 0.000 1.599 70 M HN 1.025 nan 8.290 nan 0.000 0.449 71 W N 4.130 125.512 121.300 0.138 0.000 2.311 71 W HA 0.599 5.259 4.660 -0.000 0.000 0.310 71 W C -0.363 176.289 176.519 0.221 0.000 1.274 71 W CA -0.351 57.177 57.345 0.305 0.000 1.215 71 W CB 0.762 30.337 29.460 0.192 0.000 1.227 71 W HN 0.690 nan 8.180 nan 0.000 0.523 72 G N 4.277 113.332 108.800 0.424 0.000 2.733 72 G HA2 0.201 4.161 3.960 -0.000 0.000 0.288 72 G HA3 0.201 4.161 3.960 -0.000 0.000 0.288 72 G C 0.260 175.230 174.900 0.117 0.000 1.373 72 G CA -0.655 44.521 45.100 0.127 0.000 0.895 72 G HN 0.307 nan 8.290 nan 0.000 0.479 73 K N -0.315 120.112 120.400 0.045 0.000 2.173 73 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 73 K C 1.510 178.181 176.600 0.119 0.000 1.046 73 K CA 1.173 57.500 56.287 0.067 0.000 0.929 73 K CB 0.186 32.711 32.500 0.041 0.000 0.720 73 K HN 0.438 nan 8.250 nan 0.000 0.453 74 E N 0.300 120.575 120.200 0.124 0.000 2.474 74 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 74 E C -0.015 176.654 176.600 0.115 0.000 1.041 74 E CA 0.041 56.507 56.400 0.111 0.000 0.874 74 E CB 0.263 30.017 29.700 0.089 0.000 0.914 74 E HN -0.010 nan 8.360 nan 0.000 0.498 75 S N 1.926 117.737 115.700 0.185 0.000 2.555 75 S HA 0.014 4.484 4.470 -0.000 0.000 0.293 75 S C 1.133 175.685 174.600 -0.082 0.000 1.248 75 S CA 0.138 58.391 58.200 0.088 0.000 1.096 75 S CB 0.612 64.023 63.200 0.352 0.000 0.881 75 S HN -0.002 nan 8.310 nan 0.000 0.498 76 K N 2.187 122.459 120.400 -0.214 0.000 2.361 76 K HA 0.288 4.608 4.320 -0.000 0.000 0.196 76 K C 1.017 177.428 176.600 -0.316 0.000 1.039 76 K CA 0.558 56.733 56.287 -0.188 0.000 1.001 76 K CB 0.161 32.614 32.500 -0.079 0.000 0.795 76 K HN 0.849 nan 8.250 nan 0.000 0.495 77 G N -1.040 107.334 108.800 -0.711 0.000 2.321 77 G HA2 0.125 4.085 3.960 -0.000 0.000 0.339 77 G HA3 0.125 4.085 3.960 -0.000 0.000 0.339 77 G C -1.772 172.800 174.900 -0.547 0.000 1.518 77 G CA -1.105 43.685 45.100 -0.516 0.000 0.994 77 G HN 0.012 nan 8.290 nan 0.000 0.668 78 W N 0.270 121.728 121.300 0.264 0.000 2.936 78 W HA 0.760 5.420 4.660 -0.000 0.000 0.338 78 W C -0.496 176.005 176.519 -0.029 0.000 1.121 78 W CA -1.232 56.027 57.345 -0.144 0.000 1.209 78 W CB 2.219 31.490 29.460 -0.316 0.000 1.420 78 W HN 0.893 nan 8.180 nan 0.000 0.516 79 W N 1.592 122.644 121.300 -0.414 0.000 3.256 79 W HA 0.592 5.252 4.660 -0.000 0.000 0.324 79 W C -1.870 174.392 176.519 -0.429 0.000 1.196 79 W CA -1.667 55.548 57.345 -0.217 0.000 1.206 79 W CB 0.820 30.170 29.460 -0.184 0.000 1.385 79 W HN 0.435 nan 8.180 nan 0.000 0.522 80 W N 2.219 123.744 121.300 0.376 0.000 2.975 80 W HA 0.440 5.100 4.660 0.000 0.000 0.342 80 W C -0.437 176.282 176.519 0.335 0.000 1.168 80 W CA -1.011 56.462 57.345 0.213 0.000 1.141 80 W CB 2.544 32.032 29.460 0.047 0.000 1.445 80 W HN 0.037 nan 8.180 nan 0.000 0.560 81 K N 1.997 122.683 120.400 0.477 0.000 2.259 81 K HA 0.693 5.013 4.320 -0.000 0.000 0.249 81 K C -0.852 175.860 176.600 0.186 0.000 0.942 81 K CA -1.021 55.466 56.287 0.333 0.000 0.816 81 K CB 2.220 34.910 32.500 0.316 0.000 1.155 81 K HN 0.389 nan 8.250 nan 0.000 0.428 82 L N 3.383 124.669 121.223 0.105 0.000 2.365 82 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 82 L C -1.470 175.472 176.870 0.119 0.000 1.000 82 L CA -1.860 52.971 54.840 -0.016 0.000 0.819 82 L CB 2.528 44.347 42.059 -0.401 0.000 1.284 82 L HN 0.353 nan 8.230 nan 0.000 0.418 83 P HA -0.116 nan 4.420 nan 0.000 0.237 83 P C 0.724 178.148 177.300 0.208 0.000 1.178 83 P CA 0.619 63.889 63.100 0.284 0.000 0.766 83 P CB 0.390 32.390 31.700 0.500 0.000 0.876 84 D N 1.764 122.266 120.400 0.170 0.000 2.157 84 D HA -0.238 4.402 4.640 -0.000 0.000 0.191 84 D C 2.065 178.440 176.300 0.125 0.000 1.004 84 D CA 2.123 56.218 54.000 0.158 0.000 0.854 84 D CB -0.669 40.227 40.800 0.159 0.000 0.936 84 D HN 0.078 nan 8.370 nan 0.000 0.446 85 A N -0.331 122.560 122.820 0.118 0.000 1.986 85 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 85 A C 2.222 179.818 177.584 0.020 0.000 1.171 85 A CA 1.353 53.442 52.037 0.087 0.000 0.640 85 A CB -0.603 18.419 19.000 0.036 0.000 0.811 85 A HN 0.450 nan 8.150 nan 0.000 0.451 86 L N -0.719 120.524 121.223 0.034 0.000 2.667 86 L HA 0.064 4.404 4.340 -0.000 0.000 0.232 86 L C 2.197 179.154 176.870 0.145 0.000 1.138 86 L CA 0.379 55.226 54.840 0.013 0.000 0.921 86 L CB -0.234 41.770 42.059 -0.092 0.000 1.180 86 L HN 0.530 nan 8.230 nan 0.000 0.487 87 R N -0.271 120.324 120.500 0.158 0.000 2.185 87 R HA -0.166 4.174 4.340 -0.000 0.000 0.247 87 R C 0.243 176.678 176.300 0.224 0.000 1.159 87 R CA 1.669 57.876 56.100 0.178 0.000 0.988 87 R CB -0.421 30.024 30.300 0.243 0.000 0.871 87 R HN 0.271 nan 8.270 nan 0.000 0.458 88 D N -0.005 120.471 120.400 0.127 0.000 2.501 88 D HA 0.126 4.766 4.640 -0.000 0.000 0.226 88 D C -0.204 176.098 176.300 0.002 0.000 1.198 88 D CA 0.009 54.065 54.000 0.092 0.000 0.830 88 D CB 0.471 41.305 40.800 0.057 0.000 1.014 88 D HN 0.136 nan 8.370 nan 0.000 0.496 89 M N 1.118 120.660 119.600 -0.096 0.000 2.261 89 M HA 0.269 4.749 4.480 -0.000 0.000 0.349 89 M C 1.347 177.450 176.300 -0.329 0.000 1.305 89 M CA -0.106 54.947 55.300 -0.412 0.000 1.240 89 M CB 0.067 32.070 32.600 -0.996 0.000 1.394 89 M HN 0.125 nan 8.290 nan 0.000 0.438 90 G N 3.311 112.093 108.800 -0.030 0.000 2.661 90 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.327 90 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.327 90 G C 0.905 175.894 174.900 0.147 0.000 1.320 90 G CA 0.288 45.473 45.100 0.142 0.000 0.997 90 G HN 0.661 nan 8.290 nan 0.000 0.543 91 L N -0.122 121.223 121.223 0.204 0.000 2.362 91 L HA 0.082 4.422 4.340 -0.000 0.000 0.219 91 L C 2.595 179.553 176.870 0.146 0.000 1.134 91 L CA 1.257 56.190 54.840 0.155 0.000 0.807 91 L CB -0.400 41.748 42.059 0.148 0.000 0.927 91 L HN 0.470 nan 8.230 nan 0.000 0.447 92 F N 0.952 120.951 119.950 0.082 0.000 2.084 92 F HA -0.105 4.422 4.527 -0.000 0.000 0.296 92 F C 2.290 178.096 175.800 0.010 0.000 1.111 92 F CA 1.624 59.666 58.000 0.070 0.000 1.224 92 F CB -0.598 38.435 39.000 0.055 0.000 0.991 92 F HN -0.014 nan 8.300 nan 0.000 0.471 93 G N -0.189 108.652 108.800 0.069 0.000 2.440 93 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 93 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 93 G C 1.504 176.429 174.900 0.042 0.000 1.154 93 G CA 0.761 45.877 45.100 0.026 0.000 0.767 93 G HN 0.341 nan 8.290 nan 0.000 0.552 94 Q N 0.675 120.520 119.800 0.076 0.000 2.050 94 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 94 Q C 2.517 178.561 176.000 0.073 0.000 0.980 94 Q CA 0.988 56.886 55.803 0.158 0.000 0.840 94 Q CB -0.596 28.233 28.738 0.151 0.000 0.898 94 Q HN 0.480 nan 8.270 nan 0.000 0.424 95 N N 0.513 119.077 118.700 -0.227 0.000 2.166 95 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 95 N C 1.810 176.900 175.510 -0.701 0.000 1.019 95 N CA 1.022 53.699 53.050 -0.621 0.000 0.856 95 N CB -0.215 37.494 38.487 -1.297 0.000 0.993 95 N HN 0.279 nan 8.380 nan 0.000 0.426 96 M N -0.267 118.976 119.600 -0.596 0.000 2.117 96 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 96 M C 1.311 177.517 176.300 -0.156 0.000 1.065 96 M CA 1.644 56.749 55.300 -0.325 0.000 1.114 96 M CB -0.062 32.231 32.600 -0.512 0.000 1.361 96 M HN 0.041 nan 8.290 nan 0.000 0.408 97 Y N -1.455 118.848 120.300 0.006 0.000 2.448 97 Y HA -0.065 4.485 4.550 0.000 0.000 0.289 97 Y C 1.657 177.532 175.900 -0.041 0.000 1.114 97 Y CA 0.886 58.989 58.100 0.006 0.000 1.235 97 Y CB -0.475 37.964 38.460 -0.035 0.000 1.045 97 Y HN 0.242 nan 8.280 nan 0.000 0.554 98 Y N -0.981 119.378 120.300 0.098 0.000 2.561 98 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 98 Y C 0.152 175.975 175.900 -0.128 0.000 1.141 98 Y CA 0.595 58.670 58.100 -0.041 0.000 1.303 98 Y CB -0.263 38.104 38.460 -0.154 0.000 1.015 98 Y HN 0.065 nan 8.280 nan 0.000 0.547 99 H N -2.825 116.344 119.070 0.164 0.000 2.495 99 H HA 0.130 4.686 4.556 -0.000 0.000 0.348 99 H C 0.330 175.799 175.328 0.235 0.000 1.113 99 H CA -1.023 55.139 56.048 0.191 0.000 1.195 99 H CB 0.752 30.636 29.762 0.202 0.000 1.521 99 H HN -0.056 nan 8.280 nan 0.000 0.509 100 Y N 2.556 122.991 120.300 0.225 0.000 2.224 100 Y HA 0.018 4.568 4.550 -0.000 0.000 0.289 100 Y C -0.413 175.590 175.900 0.172 0.000 1.146 100 Y CA 1.301 59.501 58.100 0.165 0.000 1.182 100 Y CB 0.011 38.544 38.460 0.122 0.000 0.983 100 Y HN 0.412 nan 8.280 nan 0.000 0.524 101 L N 0.225 121.443 121.223 -0.009 0.000 2.346 101 L HA 0.701 5.041 4.340 -0.000 0.000 0.274 101 L C -0.036 176.832 176.870 -0.003 0.000 1.007 101 L CA -0.543 54.204 54.840 -0.156 0.000 0.818 101 L CB 2.045 43.951 42.059 -0.254 0.000 1.284 101 L HN 0.119 nan 8.230 nan 0.000 0.424 102 G N 1.827 110.570 108.800 -0.095 0.000 2.734 102 G HA2 0.617 4.577 3.960 -0.000 0.000 0.293 102 G HA3 0.617 4.577 3.960 -0.000 0.000 0.293 102 G C -1.528 173.150 174.900 -0.370 0.000 1.422 102 G CA -0.714 44.209 45.100 -0.295 0.000 1.177 102 G HN 0.663 nan 8.290 nan 0.000 0.565 103 R N 0.041 120.192 120.500 -0.582 0.000 2.778 103 R HA 0.914 5.254 4.340 -0.000 0.000 0.277 103 R C -0.754 175.258 176.300 -0.480 0.000 0.977 103 R CA -0.813 54.914 56.100 -0.621 0.000 0.950 103 R CB 2.274 31.923 30.300 -1.085 0.000 1.165 103 R HN 0.360 nan 8.270 nan 0.000 0.474 104 S N -0.271 115.279 115.700 -0.249 0.000 2.543 104 S HA 0.571 5.041 4.470 -0.000 0.000 0.273 104 S C -0.908 173.472 174.600 -0.367 0.000 1.152 104 S CA -0.518 57.481 58.200 -0.335 0.000 0.910 104 S CB 1.813 64.781 63.200 -0.386 0.000 1.105 104 S HN 0.911 nan 8.310 nan 0.000 0.465 105 G N 1.053 109.561 108.800 -0.486 0.000 2.531 105 G HA2 0.748 4.708 3.960 -0.000 0.000 0.313 105 G HA3 0.748 4.708 3.960 -0.000 0.000 0.313 105 G C -1.758 172.668 174.900 -0.790 0.000 1.238 105 G CA -0.303 44.543 45.100 -0.422 0.000 0.994 105 G HN 0.547 nan 8.290 nan 0.000 0.493 106 Y N -2.191 117.969 120.300 -0.234 0.000 2.581 106 Y HA 0.466 5.016 4.550 0.000 0.000 0.337 106 Y C -0.005 175.710 175.900 -0.308 0.000 1.108 106 Y CA -0.845 57.096 58.100 -0.264 0.000 1.033 106 Y CB 2.230 40.540 38.460 -0.250 0.000 1.318 106 Y HN 0.450 nan 8.280 nan 0.000 0.459 107 T N 2.450 116.956 114.554 -0.080 0.000 2.772 107 T HA 0.482 4.832 4.350 -0.000 0.000 0.288 107 T C -0.852 173.872 174.700 0.040 0.000 0.994 107 T CA -0.567 61.496 62.100 -0.062 0.000 0.951 107 T CB 0.581 69.465 68.868 0.027 0.000 0.933 107 T HN 0.330 nan 8.240 nan 0.000 0.447 108 V N 4.590 124.471 119.914 -0.055 0.000 2.406 108 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 108 V C -0.179 175.913 176.094 -0.003 0.000 1.043 108 V CA -0.586 61.673 62.300 -0.069 0.000 0.915 108 V CB 0.502 32.212 31.823 -0.188 0.000 0.988 108 V HN 0.810 nan 8.190 nan 0.000 0.466 109 H N 4.004 123.006 119.070 -0.114 0.000 2.685 109 H HA 0.579 5.135 4.556 0.000 0.000 0.307 109 H C -0.835 174.374 175.328 -0.199 0.000 1.017 109 H CA -0.386 55.561 56.048 -0.167 0.000 1.237 109 H CB 1.363 30.982 29.762 -0.240 0.000 1.409 109 H HN 0.426 nan 8.280 nan 0.000 0.488 110 V N 5.753 125.368 119.914 -0.498 0.000 2.407 110 V HA 0.268 4.388 4.120 -0.000 0.000 0.278 110 V C -0.139 175.653 176.094 -0.503 0.000 1.037 110 V CA -0.598 61.441 62.300 -0.436 0.000 0.900 110 V CB 1.365 33.001 31.823 -0.312 0.000 0.983 110 V HN 0.764 nan 8.190 nan 0.000 0.459 111 Q N 3.139 122.709 119.800 -0.383 0.000 2.348 111 Q HA 0.583 4.923 4.340 -0.000 0.000 0.265 111 Q C -0.831 175.057 176.000 -0.186 0.000 0.998 111 Q CA -0.148 55.483 55.803 -0.287 0.000 0.831 111 Q CB 1.946 30.548 28.738 -0.228 0.000 1.251 111 Q HN 0.788 nan 8.270 nan 0.000 0.456 112 C N 5.145 124.368 119.300 -0.129 0.000 2.919 112 C HA 0.462 4.922 4.460 -0.000 0.000 0.337 112 C C -1.176 173.801 174.990 -0.021 0.000 1.039 112 C CA -0.693 58.298 59.018 -0.045 0.000 1.373 112 C CB -0.335 27.415 27.740 0.017 0.000 1.843 112 C HN 0.987 nan 8.230 nan 0.000 0.493 113 N N 3.935 122.606 118.700 -0.047 0.000 2.443 113 N HA 0.833 5.573 4.740 -0.000 0.000 0.293 113 N C -0.130 175.303 175.510 -0.129 0.000 1.159 113 N CA 0.003 53.013 53.050 -0.067 0.000 0.904 113 N CB 2.390 40.834 38.487 -0.072 0.000 1.214 113 N HN 0.661 nan 8.380 nan 0.000 0.513 114 A N 0.845 123.562 122.820 -0.172 0.000 2.363 114 A HA 0.650 4.970 4.320 -0.000 0.000 0.180 114 A C -0.597 176.794 177.584 -0.322 0.000 1.219 114 A CA 0.448 52.248 52.037 -0.394 0.000 1.864 114 A CB -0.102 18.625 19.000 -0.454 0.000 2.313 114 A HN 1.095 nan 8.150 nan 0.000 0.894 115 S N -1.517 114.075 115.700 -0.180 0.000 2.588 115 S HA 0.444 4.914 4.470 -0.000 0.000 0.269 115 S C -0.364 174.340 174.600 0.174 0.000 1.157 115 S CA -0.262 57.984 58.200 0.077 0.000 0.824 115 S CB 1.298 64.654 63.200 0.261 0.000 1.126 115 S HN 0.394 nan 8.310 nan 0.000 0.464 116 K N 0.598 121.073 120.400 0.125 0.000 2.360 116 K HA 0.033 4.353 4.320 -0.000 0.000 0.201 116 K C 0.637 177.142 176.600 -0.158 0.000 1.046 116 K CA 1.286 57.531 56.287 -0.071 0.000 0.940 116 K CB -0.736 31.601 32.500 -0.271 0.000 0.748 116 K HN 0.691 nan 8.250 nan 0.000 0.465 117 F N -0.430 119.638 119.950 0.196 0.000 2.749 117 F HA 0.113 4.640 4.527 0.000 0.000 0.300 117 F C 0.876 176.850 175.800 0.291 0.000 1.103 117 F CA -0.330 57.797 58.000 0.211 0.000 1.342 117 F CB -0.092 39.047 39.000 0.230 0.000 1.098 117 F HN -0.032 nan 8.300 nan 0.000 0.586 118 H N -0.075 119.195 119.070 0.334 0.000 2.505 118 H HA 0.523 5.079 4.556 -0.000 0.000 0.358 118 H C -0.109 175.295 175.328 0.126 0.000 1.304 118 H CA -0.413 55.786 56.048 0.251 0.000 1.393 118 H CB 0.722 30.526 29.762 0.070 0.000 1.591 118 H HN 0.006 nan 8.280 nan 0.000 0.595 119 Q N 0.189 120.114 119.800 0.208 0.000 2.426 119 Q HA 0.528 4.868 4.340 -0.000 0.000 0.278 119 Q C -1.456 174.612 176.000 0.113 0.000 1.007 119 Q CA -0.492 55.390 55.803 0.132 0.000 0.850 119 Q CB 2.333 31.132 28.738 0.101 0.000 1.427 119 Q HN 1.002 nan 8.270 nan 0.000 0.391 120 G N 0.457 109.361 108.800 0.173 0.000 2.321 120 G HA2 0.474 4.434 3.960 -0.000 0.000 0.339 120 G HA3 0.474 4.434 3.960 -0.000 0.000 0.339 120 G C -1.940 173.187 174.900 0.377 0.000 1.518 120 G CA -0.249 45.032 45.100 0.301 0.000 0.994 120 G HN 0.872 nan 8.290 nan 0.000 0.668 121 A N 0.606 123.656 122.820 0.383 0.000 2.385 121 A HA 0.782 5.102 4.320 -0.000 0.000 0.290 121 A C -0.462 177.197 177.584 0.123 0.000 1.094 121 A CA -0.486 51.687 52.037 0.227 0.000 0.729 121 A CB 1.027 20.119 19.000 0.153 0.000 1.194 121 A HN 1.071 nan 8.150 nan 0.000 0.442 122 L N 2.386 123.601 121.223 -0.013 0.000 2.292 122 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 122 L C 0.983 177.781 176.870 -0.120 0.000 1.065 122 L CA -0.455 54.284 54.840 -0.168 0.000 0.806 122 L CB 1.763 43.626 42.059 -0.326 0.000 1.175 122 L HN 0.828 nan 8.230 nan 0.000 0.431 123 G N 3.448 112.178 108.800 -0.117 0.000 2.457 123 G HA2 0.427 4.387 3.960 -0.000 0.000 0.316 123 G HA3 0.427 4.387 3.960 -0.000 0.000 0.316 123 G C -0.394 174.190 174.900 -0.528 0.000 1.030 123 G CA -0.277 44.631 45.100 -0.320 0.000 1.073 123 G HN 0.332 nan 8.290 nan 0.000 0.430 124 V N 3.807 123.388 119.914 -0.555 0.000 2.353 124 V HA 0.336 4.456 4.120 -0.000 0.000 0.264 124 V C -0.608 175.158 176.094 -0.547 0.000 1.049 124 V CA -0.408 61.653 62.300 -0.399 0.000 0.896 124 V CB -0.113 31.561 31.823 -0.249 0.000 1.025 124 V HN 0.500 nan 8.190 nan 0.000 0.475 125 F N 3.173 123.073 119.950 -0.082 0.000 2.444 125 F HA 0.707 5.234 4.527 -0.000 0.000 0.342 125 F C 0.528 176.244 175.800 -0.140 0.000 1.121 125 F CA -0.696 57.233 58.000 -0.118 0.000 0.997 125 F CB 1.645 40.530 39.000 -0.191 0.000 1.130 125 F HN 0.473 nan 8.300 nan 0.000 0.454 126 A N 5.770 128.610 122.820 0.033 0.000 2.253 126 A HA 0.751 5.071 4.320 -0.000 0.000 0.316 126 A C -0.544 177.071 177.584 0.053 0.000 1.327 126 A CA -0.454 51.551 52.037 -0.053 0.000 0.917 126 A CB -0.161 18.660 19.000 -0.298 0.000 1.162 126 A HN 0.747 nan 8.150 nan 0.000 0.535 127 I N 4.615 125.168 120.570 -0.028 0.000 2.362 127 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 127 I C -2.292 173.746 176.117 -0.131 0.000 0.994 127 I CA -2.440 58.620 61.300 -0.399 0.000 1.158 127 I CB 2.320 39.729 38.000 -0.986 0.000 1.315 127 I HN 0.395 nan 8.210 nan 0.000 0.451 128 P HA 0.036 nan 4.420 nan 0.000 0.271 128 P C -0.432 176.713 177.300 -0.258 0.000 1.216 128 P CA 0.173 62.953 63.100 -0.533 0.000 0.771 128 P CB 0.372 31.810 31.700 -0.437 0.000 0.864 129 E N 0.536 120.608 120.200 -0.213 0.000 2.228 129 E HA -0.269 4.081 4.350 -0.000 0.000 0.213 129 E C -0.478 176.140 176.600 0.029 0.000 1.282 129 E CA 0.621 56.993 56.400 -0.048 0.000 0.707 129 E CB -2.108 27.576 29.700 -0.027 0.000 1.150 129 E HN 0.509 nan 8.360 nan 0.000 0.362 130 Y N 0.526 120.742 120.300 -0.140 0.000 2.619 130 Y HA 0.015 4.565 4.550 0.000 0.000 0.339 130 Y C 0.297 176.061 175.900 -0.227 0.000 1.224 130 Y CA -1.206 56.783 58.100 -0.185 0.000 1.946 130 Y CB -0.404 37.948 38.460 -0.179 0.000 1.957 130 Y HN 0.221 nan 8.280 nan 0.000 0.421 131 C N 6.567 125.777 119.300 -0.151 0.000 2.624 131 C HA 0.262 4.722 4.460 -0.000 0.000 0.397 131 C C 0.613 175.276 174.990 -0.545 0.000 1.331 131 C CA -0.758 58.093 59.018 -0.279 0.000 1.716 131 C CB -1.618 26.052 27.740 -0.116 0.000 2.452 131 C HN 0.571 nan 8.230 nan 0.000 0.586 132 L N 3.508 124.186 121.223 -0.908 0.000 2.375 132 L HA 0.621 4.961 4.340 -0.000 0.000 0.268 132 L C 0.780 177.269 176.870 -0.636 0.000 1.058 132 L CA -0.290 53.852 54.840 -1.164 0.000 0.803 132 L CB 0.600 41.332 42.059 -2.212 0.000 1.212 132 L HN 0.710 nan 8.230 nan 0.000 0.451 133 A N 0.780 123.363 122.820 -0.395 0.000 2.304 133 A HA 0.669 4.989 4.320 -0.000 0.000 0.271 133 A C 0.287 177.980 177.584 0.181 0.000 1.091 133 A CA 0.143 52.128 52.037 -0.087 0.000 0.812 133 A CB 0.648 19.563 19.000 -0.141 0.000 1.056 133 A HN 0.787 nan 8.150 nan 0.000 0.489 134 G N -0.677 108.262 108.800 0.233 0.000 2.613 134 G HA2 0.413 4.373 3.960 -0.000 0.000 0.303 134 G HA3 0.413 4.373 3.960 -0.000 0.000 0.303 134 G C 0.096 175.194 174.900 0.330 0.000 1.312 134 G CA -0.053 45.226 45.100 0.299 0.000 1.036 134 G HN 0.576 nan 8.290 nan 0.000 0.513 135 D N -0.536 120.009 120.400 0.242 0.000 2.126 135 D HA -0.050 4.590 4.640 -0.000 0.000 0.190 135 D C 1.465 177.874 176.300 0.181 0.000 1.001 135 D CA 1.345 55.450 54.000 0.175 0.000 0.841 135 D CB 0.073 40.929 40.800 0.094 0.000 0.949 135 D HN 0.212 nan 8.370 nan 0.000 0.446 136 S N -0.844 114.985 115.700 0.215 0.000 2.766 136 S HA 0.154 4.624 4.470 -0.000 0.000 0.307 136 S C 0.685 175.393 174.600 0.180 0.000 1.121 136 S CA -0.862 57.444 58.200 0.177 0.000 0.980 136 S CB 1.745 65.048 63.200 0.171 0.000 1.159 136 S HN 0.033 nan 8.310 nan 0.000 0.546 137 D N 0.728 121.195 120.400 0.112 0.000 2.182 137 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 137 D C 0.087 176.406 176.300 0.031 0.000 0.986 137 D CA 1.086 55.127 54.000 0.068 0.000 0.847 137 D CB 0.158 40.976 40.800 0.031 0.000 0.942 137 D HN 0.196 nan 8.370 nan 0.000 0.467 138 K N 2.014 122.421 120.400 0.012 0.000 2.416 138 K HA 0.085 4.405 4.320 -0.000 0.000 0.283 138 K C 0.172 176.792 176.600 0.033 0.000 1.037 138 K CA 0.216 56.467 56.287 -0.061 0.000 0.995 138 K CB 0.685 33.044 32.500 -0.236 0.000 0.938 138 K HN 0.226 nan 8.250 nan 0.000 0.475 139 Q N 1.776 121.579 119.800 0.004 0.000 2.261 139 Q HA 0.208 4.548 4.340 -0.000 0.000 0.252 139 Q C -0.193 175.855 176.000 0.080 0.000 0.915 139 Q CA -0.337 55.492 55.803 0.043 0.000 0.915 139 Q CB 0.988 29.734 28.738 0.013 0.000 1.204 139 Q HN 0.378 nan 8.270 nan 0.000 0.421 140 R N 0.995 121.558 120.500 0.104 0.000 3.516 140 R HA -0.265 4.075 4.340 -0.000 0.000 0.271 140 R C -0.147 176.258 176.300 0.176 0.000 1.098 140 R CA 0.338 56.508 56.100 0.116 0.000 0.732 140 R CB -1.584 28.763 30.300 0.078 0.000 1.152 140 R HN 0.647 nan 8.270 nan 0.000 0.455 141 Y N 0.560 120.865 120.300 0.009 0.000 2.457 141 Y HA 0.131 4.681 4.550 -0.000 0.000 0.263 141 Y C 0.576 176.449 175.900 -0.045 0.000 1.164 141 Y CA 0.252 58.347 58.100 -0.008 0.000 1.274 141 Y CB 0.751 39.212 38.460 0.001 0.000 1.097 141 Y HN -0.023 nan 8.280 nan 0.000 0.523 142 T N 1.772 116.266 114.554 -0.101 0.000 2.829 142 T HA 0.105 4.455 4.350 -0.000 0.000 0.293 142 T C 0.442 174.964 174.700 -0.296 0.000 0.970 142 T CA 0.248 62.154 62.100 -0.325 0.000 1.168 142 T CB 0.135 68.610 68.868 -0.655 0.000 0.911 142 T HN 0.414 nan 8.240 nan 0.000 0.535 143 S N 3.685 119.208 115.700 -0.296 0.000 2.572 143 S HA 0.087 4.557 4.470 -0.000 0.000 0.279 143 S C 1.075 175.634 174.600 -0.069 0.000 1.341 143 S CA -0.797 57.305 58.200 -0.165 0.000 1.043 143 S CB 0.245 63.354 63.200 -0.151 0.000 0.887 143 S HN 0.680 nan 8.310 nan 0.000 0.516 144 Y N 3.340 123.589 120.300 -0.084 0.000 2.062 144 Y HA -0.301 4.249 4.550 -0.000 0.000 0.276 144 Y C 2.500 178.423 175.900 0.038 0.000 1.189 144 Y CA 2.555 60.645 58.100 -0.017 0.000 1.130 144 Y CB -1.123 37.318 38.460 -0.031 0.000 0.959 144 Y HN 0.898 nan 8.280 nan 0.000 0.499 145 A N 0.462 123.419 122.820 0.230 0.000 1.917 145 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 145 A C 2.041 179.689 177.584 0.107 0.000 1.182 145 A CA 2.183 54.356 52.037 0.227 0.000 0.633 145 A CB -0.809 18.294 19.000 0.173 0.000 0.819 145 A HN 0.669 nan 8.150 nan 0.000 0.448 146 N N -0.140 118.551 118.700 -0.015 0.000 2.409 146 N HA 0.045 4.785 4.740 -0.000 0.000 0.179 146 N C 1.708 177.158 175.510 -0.100 0.000 1.032 146 N CA 1.130 54.138 53.050 -0.069 0.000 0.898 146 N CB -0.377 38.017 38.487 -0.155 0.000 0.971 146 N HN 0.486 nan 8.380 nan 0.000 0.441 147 A N 0.728 123.441 122.820 -0.177 0.000 2.014 147 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 147 A C 0.705 178.404 177.584 0.192 0.000 1.163 147 A CA 0.744 52.741 52.037 -0.066 0.000 0.652 147 A CB -0.008 18.925 19.000 -0.113 0.000 0.808 147 A HN 0.152 nan 8.150 nan 0.000 0.449 148 N N 0.384 119.113 118.700 0.049 0.000 2.898 148 N HA 0.239 4.979 4.740 -0.000 0.000 0.245 148 N C -2.554 172.985 175.510 0.047 0.000 1.185 148 N CA -1.101 51.991 53.050 0.070 0.000 0.879 148 N CB 1.217 39.679 38.487 -0.042 0.000 1.157 148 N HN 0.156 nan 8.380 nan 0.000 0.503 149 P HA 0.052 nan 4.420 nan 0.000 0.245 149 P C 1.112 178.338 177.300 -0.123 0.000 1.212 149 P CA 0.488 63.520 63.100 -0.112 0.000 0.774 149 P CB 0.379 31.924 31.700 -0.259 0.000 0.999 150 G N 1.568 110.320 108.800 -0.079 0.000 2.582 150 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.288 150 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.288 150 G C 1.071 176.008 174.900 0.063 0.000 1.247 150 G CA 0.549 45.622 45.100 -0.045 0.000 0.972 150 G HN 0.321 nan 8.290 nan 0.000 0.557 151 E N 0.175 120.405 120.200 0.050 0.000 2.130 151 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 151 E C 2.502 179.236 176.600 0.223 0.000 0.998 151 E CA 1.533 58.000 56.400 0.112 0.000 0.806 151 E CB -0.166 29.555 29.700 0.035 0.000 0.738 151 E HN 0.527 nan 8.360 nan 0.000 0.459 152 R N 0.405 120.953 120.500 0.080 0.000 2.159 152 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 152 R C 1.064 177.304 176.300 -0.101 0.000 1.131 152 R CA 1.040 57.154 56.100 0.023 0.000 0.982 152 R CB -0.523 29.742 30.300 -0.059 0.000 0.868 152 R HN 0.278 nan 8.270 nan 0.000 0.453 153 G N -1.295 107.348 108.800 -0.261 0.000 2.692 153 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 153 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 153 G C -0.115 174.115 174.900 -1.117 0.000 1.340 153 G CA -0.375 44.149 45.100 -0.959 0.000 0.896 153 G HN 0.683 nan 8.290 nan 0.000 0.570 154 G N -1.435 106.258 108.800 -1.846 0.000 2.714 154 G HA2 0.748 4.708 3.960 -0.000 0.000 0.292 154 G HA3 0.748 4.708 3.960 -0.000 0.000 0.292 154 G C -0.853 173.243 174.900 -1.340 0.000 1.308 154 G CA -0.398 43.651 45.100 -1.751 0.000 0.964 154 G HN 0.709 nan 8.290 nan 0.000 0.484 155 K N -0.620 119.327 120.400 -0.755 0.000 2.340 155 K HA 0.552 4.872 4.320 -0.000 0.000 0.244 155 K C -1.317 174.939 176.600 -0.573 0.000 0.973 155 K CA -0.573 55.355 56.287 -0.598 0.000 0.828 155 K CB 2.292 34.455 32.500 -0.561 0.000 1.226 155 K HN 0.323 nan 8.250 nan 0.000 0.437 156 F N 0.770 120.490 119.950 -0.382 0.000 2.380 156 F HA 0.366 4.893 4.527 -0.000 0.000 0.321 156 F C -0.049 175.422 175.800 -0.548 0.000 1.103 156 F CA -0.105 57.699 58.000 -0.325 0.000 1.067 156 F CB 0.596 39.502 39.000 -0.156 0.000 1.265 156 F HN 0.308 nan 8.300 nan 0.000 0.517 157 Y N -0.658 119.777 120.300 0.225 0.000 2.524 157 Y HA 0.265 4.815 4.550 0.000 0.000 0.344 157 Y C 0.891 176.883 175.900 0.153 0.000 1.012 157 Y CA -0.879 57.305 58.100 0.140 0.000 1.068 157 Y CB 1.788 40.317 38.460 0.115 0.000 1.249 157 Y HN 0.464 nan 8.280 nan 0.000 0.468 158 S N 0.165 116.046 115.700 0.300 0.000 2.489 158 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 158 S C -0.094 174.674 174.600 0.279 0.000 0.995 158 S CA 0.539 58.886 58.200 0.246 0.000 0.934 158 S CB -0.181 63.124 63.200 0.175 0.000 0.771 158 S HN 0.675 nan 8.310 nan 0.000 0.522 159 Q N -1.153 118.805 119.800 0.264 0.000 2.575 159 Q HA 0.349 4.689 4.340 -0.000 0.000 0.290 159 Q C -1.338 174.810 176.000 0.246 0.000 0.963 159 Q CA -0.878 55.078 55.803 0.256 0.000 0.783 159 Q CB 0.473 29.320 28.738 0.181 0.000 1.467 159 Q HN 0.083 nan 8.270 nan 0.000 0.402 160 F N 3.444 123.441 119.950 0.078 0.000 2.509 160 F HA 0.278 4.805 4.527 0.000 0.000 0.350 160 F C -0.947 174.855 175.800 0.004 0.000 1.220 160 F CA -0.829 57.191 58.000 0.034 0.000 1.151 160 F CB -0.060 38.958 39.000 0.030 0.000 1.379 160 F HN 0.494 nan 8.300 nan 0.000 0.610 161 N N 4.816 123.290 118.700 -0.377 0.000 2.469 161 N HA 0.124 4.864 4.740 -0.000 0.000 0.239 161 N C -0.701 174.396 175.510 -0.689 0.000 1.053 161 N CA -0.668 52.114 53.050 -0.447 0.000 0.937 161 N CB 0.809 39.127 38.487 -0.282 0.000 1.163 161 N HN 0.474 nan 8.380 nan 0.000 0.509 162 K N 1.164 121.066 120.400 -0.831 0.000 2.447 162 K HA -0.065 4.255 4.320 -0.000 0.000 0.281 162 K C -0.437 175.983 176.600 -0.301 0.000 1.031 162 K CA -0.336 55.540 56.287 -0.686 0.000 1.019 162 K CB 0.323 32.538 32.500 -0.475 0.000 0.918 162 K HN 0.504 nan 8.250 nan 0.000 0.476 163 D N 3.842 124.129 120.400 -0.188 0.000 2.380 163 D HA -0.052 4.588 4.640 -0.000 0.000 0.270 163 D C 0.460 176.729 176.300 -0.052 0.000 1.363 163 D CA 0.594 54.540 54.000 -0.091 0.000 1.057 163 D CB -0.070 40.709 40.800 -0.035 0.000 1.096 163 D HN 0.609 nan 8.370 nan 0.000 0.524 164 N N 2.338 120.999 118.700 -0.064 0.000 2.381 164 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 164 N C 0.337 175.837 175.510 -0.016 0.000 1.025 164 N CA 0.618 53.645 53.050 -0.039 0.000 0.888 164 N CB 0.083 38.541 38.487 -0.048 0.000 0.965 164 N HN 0.443 nan 8.380 nan 0.000 0.438 165 A N 0.405 123.219 122.820 -0.010 0.000 2.805 165 A HA 0.198 4.518 4.320 -0.000 0.000 0.301 165 A C 1.326 178.920 177.584 0.016 0.000 1.557 165 A CA -0.261 51.776 52.037 0.000 0.000 1.254 165 A CB -0.236 18.763 19.000 -0.003 0.000 1.114 165 A HN 0.083 nan 8.150 nan 0.000 0.553 166 V N 2.298 122.222 119.914 0.016 0.000 2.317 166 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 166 V C 2.833 178.946 176.094 0.030 0.000 1.065 166 V CA 2.734 65.048 62.300 0.024 0.000 1.049 166 V CB -1.342 30.486 31.823 0.009 0.000 0.651 166 V HN 0.890 nan 8.190 nan 0.000 0.450 167 T N -1.145 113.421 114.554 0.020 0.000 2.665 167 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 167 T C 1.123 175.839 174.700 0.027 0.000 1.035 167 T CA 2.076 64.187 62.100 0.020 0.000 1.151 167 T CB -0.166 68.708 68.868 0.011 0.000 0.862 167 T HN 0.474 nan 8.240 nan 0.000 0.438 168 S N 2.353 118.068 115.700 0.026 0.000 2.204 168 S HA 0.418 4.888 4.470 -0.000 0.000 0.147 168 S C -2.797 171.817 174.600 0.024 0.000 1.711 168 S CA -1.034 57.180 58.200 0.023 0.000 1.274 168 S CB 1.477 64.683 63.200 0.011 0.000 1.257 168 S HN 0.414 nan 8.310 nan 0.000 0.404 169 P HA 0.306 nan 4.420 nan 0.000 0.271 169 P C 0.342 177.641 177.300 -0.002 0.000 1.216 169 P CA -0.375 62.757 63.100 0.053 0.000 0.771 169 P CB 0.828 32.621 31.700 0.156 0.000 0.864 170 K N 1.739 122.131 120.400 -0.012 0.000 2.360 170 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 170 K C 0.672 177.221 176.600 -0.084 0.000 1.046 170 K CA 0.423 56.687 56.287 -0.037 0.000 0.945 170 K CB -0.360 32.123 32.500 -0.027 0.000 0.750 170 K HN 0.358 nan 8.250 nan 0.000 0.464 171 R N 0.819 121.244 120.500 -0.126 0.000 3.484 171 R HA -0.229 4.111 4.340 -0.000 0.000 0.260 171 R C -0.801 175.367 176.300 -0.221 0.000 1.053 171 R CA 0.768 56.718 56.100 -0.250 0.000 0.703 171 R CB -1.934 28.108 30.300 -0.429 0.000 1.089 171 R HN 0.457 nan 8.270 nan 0.000 0.459 172 E N -0.436 119.687 120.200 -0.128 0.000 2.254 172 E HA 0.329 4.679 4.350 -0.000 0.000 0.261 172 E C -0.176 176.395 176.600 -0.050 0.000 1.051 172 E CA -0.830 55.503 56.400 -0.111 0.000 0.902 172 E CB 0.475 30.176 29.700 0.001 0.000 1.168 172 E HN -0.119 nan 8.360 nan 0.000 0.423 173 F N 0.267 120.254 119.950 0.061 0.000 2.382 173 F HA 0.188 4.715 4.527 -0.000 0.000 0.331 173 F C 0.466 176.337 175.800 0.119 0.000 1.121 173 F CA -1.022 57.002 58.000 0.041 0.000 1.183 173 F CB 0.911 39.883 39.000 -0.046 0.000 1.207 173 F HN 0.290 nan 8.300 nan 0.000 0.555 174 C N 5.231 124.748 119.300 0.362 0.000 2.787 174 C HA 0.469 4.929 4.460 -0.000 0.000 0.265 174 C C -2.559 172.609 174.990 0.298 0.000 1.190 174 C CA -2.035 57.200 59.018 0.360 0.000 1.616 174 C CB -1.150 26.835 27.740 0.408 0.000 1.732 174 C HN 0.419 nan 8.230 nan 0.000 0.433 175 P HA 0.142 nan 4.420 nan 0.000 0.273 175 P C -0.301 177.154 177.300 0.258 0.000 1.319 175 P CA 0.265 63.381 63.100 0.027 0.000 0.885 175 P CB 0.507 31.972 31.700 -0.392 0.000 1.015 176 V N 4.397 124.420 119.914 0.182 0.000 2.427 176 V HA -0.017 4.103 4.120 -0.000 0.000 0.268 176 V C 1.371 177.511 176.094 0.076 0.000 1.046 176 V CA 0.033 62.425 62.300 0.153 0.000 0.970 176 V CB 0.438 32.263 31.823 0.002 0.000 1.001 176 V HN 0.562 nan 8.190 nan 0.000 0.476 177 D N 4.991 125.473 120.400 0.136 0.000 2.230 177 D HA -0.365 4.275 4.640 -0.000 0.000 0.189 177 D C 1.617 177.865 176.300 -0.085 0.000 1.006 177 D CA 2.537 56.498 54.000 -0.065 0.000 0.853 177 D CB -0.742 40.044 40.800 -0.023 0.000 0.959 177 D HN 0.764 nan 8.370 nan 0.000 0.449 178 Y N -0.126 120.151 120.300 -0.038 0.000 2.574 178 Y HA 0.212 4.762 4.550 -0.000 0.000 0.294 178 Y C 1.518 177.399 175.900 -0.032 0.000 1.142 178 Y CA 0.279 58.358 58.100 -0.036 0.000 1.314 178 Y CB -0.509 37.948 38.460 -0.005 0.000 0.991 178 Y HN 0.060 nan 8.280 nan 0.000 0.555 179 L N 1.005 121.909 121.223 -0.532 0.000 2.741 179 L HA 0.192 4.532 4.340 -0.000 0.000 0.237 179 L C 0.730 177.492 176.870 -0.180 0.000 1.178 179 L CA -0.389 54.222 54.840 -0.381 0.000 0.973 179 L CB 0.050 41.815 42.059 -0.491 0.000 1.255 179 L HN 0.276 nan 8.230 nan 0.000 0.498 180 L N 1.901 123.042 121.223 -0.137 0.000 4.111 180 L HA -0.293 4.047 4.340 -0.000 0.000 0.428 180 L C 1.179 178.135 176.870 0.143 0.000 1.149 180 L CA 1.058 55.873 54.840 -0.043 0.000 0.981 180 L CB -1.574 40.452 42.059 -0.056 0.000 1.914 180 L HN 0.604 nan 8.230 nan 0.000 1.016 181 G N -1.668 107.176 108.800 0.073 0.000 2.180 181 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.263 181 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.263 181 G C 0.893 175.667 174.900 -0.209 0.000 0.989 181 G CA 0.714 45.787 45.100 -0.044 0.000 0.692 181 G HN 1.760 nan 8.290 nan 0.000 0.526 182 C N -3.105 116.109 119.300 -0.142 0.000 3.486 182 C HA 0.731 5.191 4.460 -0.000 0.000 0.264 182 C C 1.813 176.734 174.990 -0.115 0.000 1.756 182 C CA 0.312 59.239 59.018 -0.151 0.000 1.764 182 C CB -0.162 27.526 27.740 -0.087 0.000 3.238 182 C HN 2.235 nan 8.230 nan 0.000 0.524 183 G N 1.043 109.762 108.800 -0.136 0.000 2.157 183 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.239 183 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.239 183 G C -0.092 174.754 174.900 -0.091 0.000 0.982 183 G CA 0.779 45.803 45.100 -0.126 0.000 0.650 183 G HN 1.880 nan 8.290 nan 0.000 0.527 184 V N -2.280 117.586 119.914 -0.080 0.000 3.158 184 V HA 0.893 5.013 4.120 -0.000 0.000 0.315 184 V C 0.590 176.647 176.094 -0.061 0.000 1.148 184 V CA -1.700 60.566 62.300 -0.055 0.000 1.042 184 V CB 1.929 33.732 31.823 -0.033 0.000 1.101 184 V HN 0.325 nan 8.190 nan 0.000 0.448 185 L N 1.253 122.456 121.223 -0.033 0.000 2.312 185 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 185 L C 1.290 178.142 176.870 -0.031 0.000 1.070 185 L CA -0.457 54.379 54.840 -0.007 0.000 0.805 185 L CB 1.482 43.566 42.059 0.040 0.000 1.174 185 L HN 0.798 nan 8.230 nan 0.000 0.434 186 L N 3.175 124.378 121.223 -0.034 0.000 2.081 186 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 186 L C 2.180 179.040 176.870 -0.017 0.000 1.080 186 L CA 2.226 57.008 54.840 -0.097 0.000 0.754 186 L CB -0.386 41.633 42.059 -0.067 0.000 0.893 186 L HN 0.849 nan 8.230 nan 0.000 0.433 187 G N -0.861 107.994 108.800 0.092 0.000 2.485 187 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.221 187 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.221 187 G C 1.267 176.311 174.900 0.240 0.000 1.115 187 G CA 0.945 46.161 45.100 0.194 0.000 0.751 187 G HN 0.486 nan 8.290 nan 0.000 0.567 188 N N 0.694 119.448 118.700 0.089 0.000 2.398 188 N HA 0.126 4.866 4.740 -0.000 0.000 0.188 188 N C 2.129 177.607 175.510 -0.054 0.000 1.122 188 N CA 0.637 53.715 53.050 0.045 0.000 0.866 188 N CB 0.029 38.499 38.487 -0.027 0.000 0.970 188 N HN 0.294 nan 8.380 nan 0.000 0.462 189 A N 0.042 122.738 122.820 -0.207 0.000 2.178 189 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 189 A C 1.448 178.823 177.584 -0.348 0.000 1.157 189 A CA 0.650 52.397 52.037 -0.483 0.000 0.689 189 A CB -0.850 17.414 19.000 -1.226 0.000 0.787 189 A HN 0.176 nan 8.150 nan 0.000 0.465 190 F N -0.073 119.853 119.950 -0.040 0.000 2.451 190 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 190 F C 2.291 178.155 175.800 0.107 0.000 1.101 190 F CA 1.256 59.233 58.000 -0.039 0.000 1.436 190 F CB -0.500 38.399 39.000 -0.169 0.000 1.074 190 F HN 0.190 nan 8.300 nan 0.000 0.553 191 V N -3.013 116.957 119.914 0.094 0.000 2.867 191 V HA -0.194 3.926 4.120 -0.000 0.000 0.260 191 V C 0.606 176.728 176.094 0.047 0.000 1.099 191 V CA 0.745 63.057 62.300 0.019 0.000 1.122 191 V CB -1.508 30.222 31.823 -0.156 0.000 0.708 191 V HN 0.091 nan 8.190 nan 0.000 0.490 192 Y N 1.361 121.764 120.300 0.171 0.000 2.307 192 Y HA 0.555 5.105 4.550 -0.000 0.000 0.324 192 Y C -2.100 173.911 175.900 0.185 0.000 1.238 192 Y CA -3.554 54.641 58.100 0.158 0.000 1.280 192 Y CB -0.180 38.339 38.460 0.098 0.000 1.248 192 Y HN 0.050 nan 8.280 nan 0.000 0.508 193 P HA 0.001 nan 4.420 nan 0.000 0.258 193 P C -0.692 176.607 177.300 -0.001 0.000 1.187 193 P CA 0.984 64.040 63.100 -0.072 0.000 0.767 193 P CB -0.031 31.498 31.700 -0.285 0.000 0.770 194 H N 1.367 120.398 119.070 -0.066 0.000 2.990 194 H HA 0.565 5.121 4.556 0.000 0.000 0.336 194 H C -1.288 173.942 175.328 -0.164 0.000 1.306 194 H CA -0.937 55.006 56.048 -0.175 0.000 1.118 194 H CB 1.535 31.132 29.762 -0.276 0.000 1.856 194 H HN 0.340 nan 8.280 nan 0.000 0.538 195 Q N 0.700 120.417 119.800 -0.138 0.000 2.501 195 Q HA 0.519 4.859 4.340 -0.000 0.000 0.288 195 Q C -0.795 175.166 176.000 -0.066 0.000 1.051 195 Q CA -1.038 54.722 55.803 -0.072 0.000 0.788 195 Q CB 3.561 32.232 28.738 -0.113 0.000 1.469 195 Q HN 0.531 nan 8.270 nan 0.000 0.416 196 I N 2.013 122.584 120.570 0.002 0.000 2.378 196 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 196 I C -0.171 175.932 176.117 -0.024 0.000 0.992 196 I CA -0.705 60.589 61.300 -0.011 0.000 1.154 196 I CB 1.357 39.401 38.000 0.073 0.000 1.315 196 I HN 0.473 nan 8.210 nan 0.000 0.448 197 I N 5.529 126.070 120.570 -0.047 0.000 2.243 197 I HA 0.070 4.240 4.170 -0.000 0.000 0.297 197 I C 0.186 176.328 176.117 0.041 0.000 1.161 197 I CA -0.080 61.206 61.300 -0.023 0.000 1.298 197 I CB -0.182 37.783 38.000 -0.058 0.000 1.475 197 I HN 0.515 nan 8.210 nan 0.000 0.561 198 N N 6.217 124.948 118.700 0.051 0.000 2.406 198 N HA 0.183 4.923 4.740 -0.000 0.000 0.251 198 N C 0.936 176.498 175.510 0.086 0.000 1.069 198 N CA -0.160 52.940 53.050 0.083 0.000 0.947 198 N CB 1.019 39.543 38.487 0.062 0.000 1.111 198 N HN 0.497 nan 8.380 nan 0.000 0.497 199 L N 3.003 124.304 121.223 0.130 0.000 2.263 199 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 199 L C 2.177 179.087 176.870 0.066 0.000 1.111 199 L CA 1.170 56.075 54.840 0.108 0.000 0.773 199 L CB -0.288 41.857 42.059 0.144 0.000 0.906 199 L HN 0.641 nan 8.230 nan 0.000 0.439 200 R N -1.465 119.069 120.500 0.057 0.000 2.275 200 R HA -0.008 4.332 4.340 -0.000 0.000 0.199 200 R C 1.443 177.751 176.300 0.014 0.000 0.989 200 R CA 1.143 57.259 56.100 0.027 0.000 1.016 200 R CB -0.315 29.997 30.300 0.019 0.000 0.918 200 R HN 0.103 nan 8.270 nan 0.000 0.473 201 T N 0.441 115.008 114.554 0.022 0.000 3.071 201 T HA 0.081 4.431 4.350 -0.000 0.000 0.239 201 T C -0.030 174.675 174.700 0.009 0.000 0.997 201 T CA 0.392 62.500 62.100 0.013 0.000 1.134 201 T CB 0.192 69.071 68.868 0.018 0.000 0.928 201 T HN 0.433 nan 8.240 nan 0.000 0.453 202 N N 1.139 119.845 118.700 0.012 0.000 2.308 202 N HA 0.245 4.985 4.740 -0.000 0.000 0.283 202 N C -0.806 174.700 175.510 -0.007 0.000 1.105 202 N CA -0.547 52.504 53.050 0.000 0.000 0.840 202 N CB 0.936 39.420 38.487 -0.005 0.000 1.633 202 N HN -0.017 nan 8.380 nan 0.000 0.476 203 N N -0.237 118.452 118.700 -0.019 0.000 2.409 203 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 203 N C -0.039 175.427 175.510 -0.074 0.000 1.032 203 N CA 0.712 53.740 53.050 -0.036 0.000 0.898 203 N CB 0.073 38.535 38.487 -0.042 0.000 0.971 203 N HN 0.776 nan 8.380 nan 0.000 0.441 204 S N -1.120 114.531 115.700 -0.082 0.000 2.625 204 S HA 0.804 5.274 4.470 -0.000 0.000 0.271 204 S C -1.629 172.886 174.600 -0.142 0.000 1.161 204 S CA -1.103 56.998 58.200 -0.166 0.000 0.820 204 S CB 1.940 64.993 63.200 -0.245 0.000 1.137 204 S HN 0.049 nan 8.310 nan 0.000 0.470 205 A N 0.637 123.326 122.820 -0.219 0.000 2.374 205 A HA 0.807 5.127 4.320 -0.000 0.000 0.305 205 A C -0.633 176.878 177.584 -0.122 0.000 1.053 205 A CA -0.731 51.215 52.037 -0.152 0.000 0.726 205 A CB 1.539 20.439 19.000 -0.167 0.000 1.229 205 A HN 0.814 nan 8.150 nan 0.000 0.431 206 T N 3.257 117.790 114.554 -0.035 0.000 2.892 206 T HA 0.474 4.824 4.350 -0.000 0.000 0.311 206 T C -0.497 174.163 174.700 -0.067 0.000 1.033 206 T CA 0.097 62.209 62.100 0.020 0.000 0.991 206 T CB -0.025 68.901 68.868 0.098 0.000 0.981 206 T HN 0.463 nan 8.240 nan 0.000 0.457 207 I N 3.303 123.800 120.570 -0.122 0.000 2.330 207 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 207 I C -0.057 175.917 176.117 -0.239 0.000 1.001 207 I CA -1.084 60.099 61.300 -0.196 0.000 1.193 207 I CB 1.582 39.430 38.000 -0.252 0.000 1.345 207 I HN 0.239 nan 8.210 nan 0.000 0.461 208 V N 7.640 127.385 119.914 -0.282 0.000 2.465 208 V HA 0.354 4.474 4.120 -0.000 0.000 0.279 208 V C 0.138 175.974 176.094 -0.430 0.000 1.045 208 V CA -0.393 61.662 62.300 -0.408 0.000 0.938 208 V CB 1.388 32.817 31.823 -0.657 0.000 0.986 208 V HN 0.473 nan 8.190 nan 0.000 0.467 209 L N 7.475 128.441 121.223 -0.428 0.000 2.333 209 L HA 0.518 4.858 4.340 -0.000 0.000 0.280 209 L C -2.415 174.352 176.870 -0.172 0.000 1.004 209 L CA -1.826 52.756 54.840 -0.430 0.000 0.820 209 L CB 2.378 43.967 42.059 -0.782 0.000 1.247 209 L HN 0.423 nan 8.230 nan 0.000 0.416 210 P HA 0.010 nan 4.420 nan 0.000 0.274 210 P C -1.090 176.440 177.300 0.385 0.000 1.256 210 P CA -0.343 62.851 63.100 0.156 0.000 0.795 210 P CB 0.462 32.287 31.700 0.210 0.000 1.038 211 Y N 1.071 121.453 120.300 0.138 0.000 2.537 211 Y HA 0.253 4.803 4.550 -0.000 0.000 0.339 211 Y C -0.612 175.372 175.900 0.140 0.000 1.066 211 Y CA 0.231 58.426 58.100 0.159 0.000 1.357 211 Y CB 0.020 38.480 38.460 0.000 0.000 1.175 211 Y HN -0.019 nan 8.280 nan 0.000 0.525 212 V N 7.891 127.624 119.914 -0.303 0.000 2.398 212 V HA 0.438 4.558 4.120 -0.000 0.000 0.286 212 V C -0.429 175.250 176.094 -0.691 0.000 1.026 212 V CA -0.602 61.447 62.300 -0.419 0.000 0.868 212 V CB 1.303 32.854 31.823 -0.453 0.000 0.982 212 V HN 0.899 nan 8.190 nan 0.000 0.443 213 N N 2.681 121.119 118.700 -0.436 0.000 3.127 213 N HA 0.382 5.122 4.740 -0.000 0.000 0.239 213 N C 0.223 175.686 175.510 -0.079 0.000 1.407 213 N CA 0.078 52.958 53.050 -0.284 0.000 0.891 213 N CB 2.037 40.315 38.487 -0.349 0.000 1.447 213 N HN 0.500 nan 8.380 nan 0.000 0.507 214 A N 0.769 123.575 122.820 -0.025 0.000 2.235 214 A HA 0.318 4.638 4.320 -0.000 0.000 0.208 214 A C 0.311 177.920 177.584 0.041 0.000 1.172 214 A CA 0.677 52.715 52.037 0.001 0.000 0.786 214 A CB -0.325 18.670 19.000 -0.009 0.000 0.804 214 A HN 0.423 nan 8.150 nan 0.000 0.479 215 L N -2.821 118.455 121.223 0.089 0.000 2.341 215 L HA 0.551 4.891 4.340 -0.000 0.000 0.267 215 L C 1.484 178.466 176.870 0.186 0.000 1.009 215 L CA -0.462 54.447 54.840 0.115 0.000 0.819 215 L CB 1.748 43.876 42.059 0.116 0.000 1.323 215 L HN 0.089 nan 8.230 nan 0.000 0.425 216 A N 2.352 125.241 122.820 0.115 0.000 1.933 216 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 216 A C 0.642 178.199 177.584 -0.046 0.000 1.175 216 A CA 1.612 53.694 52.037 0.075 0.000 0.628 216 A CB -0.051 18.954 19.000 0.007 0.000 0.814 216 A HN 0.597 nan 8.150 nan 0.000 0.444 217 I N -2.603 117.954 120.570 -0.021 0.000 3.004 217 I HA 0.476 4.646 4.170 -0.000 0.000 0.305 217 I C -2.116 174.014 176.117 0.022 0.000 1.312 217 I CA -0.788 60.441 61.300 -0.118 0.000 0.992 217 I CB 2.240 40.116 38.000 -0.206 0.000 1.282 217 I HN 0.142 nan 8.210 nan 0.000 0.449 218 D N 1.945 122.369 120.400 0.041 0.000 2.759 218 D HA 0.287 4.927 4.640 -0.000 0.000 0.321 218 D C -1.420 174.879 176.300 -0.003 0.000 1.267 218 D CA -0.172 53.867 54.000 0.064 0.000 0.933 218 D CB 2.408 43.360 40.800 0.254 0.000 1.431 218 D HN 0.329 nan 8.370 nan 0.000 0.504 219 S N 0.755 116.479 115.700 0.039 0.000 2.430 219 S HA 0.155 4.625 4.470 -0.000 0.000 0.282 219 S C 1.626 176.327 174.600 0.168 0.000 1.186 219 S CA -0.226 58.024 58.200 0.083 0.000 1.060 219 S CB -0.094 63.209 63.200 0.172 0.000 0.966 219 S HN 0.397 nan 8.310 nan 0.000 0.501 220 M N 4.359 124.042 119.600 0.138 0.000 2.213 220 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 220 M C 1.747 178.151 176.300 0.174 0.000 1.062 220 M CA 1.181 56.572 55.300 0.152 0.000 1.105 220 M CB -0.247 32.430 32.600 0.129 0.000 1.385 220 M HN 0.602 nan 8.290 nan 0.000 0.417 221 V N 0.096 120.123 119.914 0.187 0.000 2.719 221 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 221 V C 1.949 178.275 176.094 0.386 0.000 1.065 221 V CA 1.527 63.993 62.300 0.276 0.000 1.086 221 V CB -0.534 31.453 31.823 0.274 0.000 0.700 221 V HN 0.434 nan 8.190 nan 0.000 0.467 222 K N -1.293 119.300 120.400 0.322 0.000 2.379 222 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 222 K C 0.591 177.407 176.600 0.360 0.000 1.031 222 K CA 0.210 56.701 56.287 0.340 0.000 1.037 222 K CB 0.233 32.880 32.500 0.245 0.000 0.824 222 K HN 0.557 nan 8.250 nan 0.000 0.516 223 H N 0.339 119.522 119.070 0.189 0.000 2.966 223 H HA 0.216 4.772 4.556 -0.000 0.000 0.347 223 H C -1.372 174.035 175.328 0.132 0.000 1.048 223 H CA -0.766 55.364 56.048 0.138 0.000 1.295 223 H CB 1.202 31.028 29.762 0.106 0.000 1.744 223 H HN -0.086 nan 8.280 nan 0.000 0.513 224 N N 3.481 122.203 118.700 0.037 0.000 2.455 224 N HA 0.061 4.801 4.740 -0.000 0.000 0.280 224 N C 0.387 175.721 175.510 -0.293 0.000 1.055 224 N CA -0.364 52.652 53.050 -0.057 0.000 0.961 224 N CB 1.363 39.902 38.487 0.087 0.000 1.121 224 N HN 0.683 nan 8.380 nan 0.000 0.476 225 N N 0.769 119.307 118.700 -0.269 0.000 2.387 225 N HA 0.007 4.747 4.740 -0.000 0.000 0.176 225 N C -0.189 175.072 175.510 -0.415 0.000 1.022 225 N CA 0.793 53.592 53.050 -0.419 0.000 0.883 225 N CB 0.377 38.620 38.487 -0.407 0.000 1.019 225 N HN 0.508 nan 8.380 nan 0.000 0.435 226 W N 0.378 121.633 121.300 -0.076 0.000 2.761 226 W HA 0.617 5.277 4.660 -0.000 0.000 0.340 226 W C 0.093 176.596 176.519 -0.026 0.000 1.072 226 W CA -0.826 56.478 57.345 -0.069 0.000 1.215 226 W CB 1.856 31.257 29.460 -0.099 0.000 1.420 226 W HN -0.157 nan 8.180 nan 0.000 0.519 227 G N 3.090 112.065 108.800 0.291 0.000 2.513 227 G HA2 0.680 4.640 3.960 -0.000 0.000 0.317 227 G HA3 0.680 4.640 3.960 -0.000 0.000 0.317 227 G C -1.506 173.502 174.900 0.180 0.000 1.277 227 G CA -0.708 44.563 45.100 0.285 0.000 0.955 227 G HN 0.298 nan 8.290 nan 0.000 0.484 228 I N 1.903 122.647 120.570 0.290 0.000 2.330 228 I HA 0.477 4.647 4.170 -0.000 0.000 0.289 228 I C 0.336 176.713 176.117 0.433 0.000 1.001 228 I CA -1.075 60.383 61.300 0.263 0.000 1.193 228 I CB 1.002 39.152 38.000 0.249 0.000 1.345 228 I HN 0.512 nan 8.210 nan 0.000 0.461 229 A N 8.244 131.249 122.820 0.309 0.000 2.287 229 A HA 0.808 5.128 4.320 -0.000 0.000 0.317 229 A C -0.372 177.468 177.584 0.427 0.000 1.220 229 A CA -0.456 51.856 52.037 0.458 0.000 0.835 229 A CB 0.669 19.826 19.000 0.263 0.000 1.180 229 A HN 0.643 nan 8.150 nan 0.000 0.500 230 I N 3.866 124.734 120.570 0.497 0.000 2.437 230 I HA 0.264 4.434 4.170 -0.000 0.000 0.279 230 I C -1.261 175.055 176.117 0.331 0.000 1.028 230 I CA -0.264 61.256 61.300 0.368 0.000 1.142 230 I CB 1.193 39.431 38.000 0.396 0.000 1.266 230 I HN 0.448 nan 8.210 nan 0.000 0.461 231 L N 8.372 129.672 121.223 0.129 0.000 2.313 231 L HA 0.495 4.835 4.340 -0.000 0.000 0.283 231 L C -2.287 174.583 176.870 -0.000 0.000 1.013 231 L CA -1.586 53.232 54.840 -0.036 0.000 0.816 231 L CB 1.313 43.256 42.059 -0.194 0.000 1.236 231 L HN 0.281 nan 8.230 nan 0.000 0.419 232 P HA 0.121 nan 4.420 nan 0.000 0.268 232 P C 0.722 178.082 177.300 0.100 0.000 1.282 232 P CA 0.001 63.111 63.100 0.018 0.000 0.880 232 P CB 0.372 32.148 31.700 0.126 0.000 0.971 233 L N 0.930 122.224 121.223 0.118 0.000 2.141 233 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 233 L C 1.234 178.192 176.870 0.148 0.000 1.094 233 L CA 1.386 56.315 54.840 0.148 0.000 0.763 233 L CB -0.309 41.860 42.059 0.184 0.000 0.908 233 L HN 0.312 nan 8.230 nan 0.000 0.437 234 S N -0.685 115.124 115.700 0.182 0.000 2.594 234 S HA 0.468 4.938 4.470 -0.000 0.000 0.296 234 S C -2.504 172.272 174.600 0.292 0.000 1.124 234 S CA -1.566 56.750 58.200 0.193 0.000 1.011 234 S CB 1.480 64.780 63.200 0.167 0.000 1.016 234 S HN -0.194 nan 8.310 nan 0.000 0.485 235 P HA 0.115 nan 4.420 nan 0.000 0.268 235 P C -0.472 176.968 177.300 0.234 0.000 1.208 235 P CA -0.573 62.709 63.100 0.303 0.000 0.777 235 P CB 0.268 32.079 31.700 0.185 0.000 0.875 236 L N 2.719 124.000 121.223 0.098 0.000 2.455 236 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 236 L C -0.079 176.716 176.870 -0.125 0.000 1.174 236 L CA 1.126 55.762 54.840 -0.341 0.000 0.869 236 L CB -0.605 40.863 42.059 -0.985 0.000 1.130 236 L HN 0.254 nan 8.230 nan 0.000 0.474 237 D N 4.119 124.481 120.400 -0.063 0.000 2.857 237 D HA 0.404 5.044 4.640 -0.000 0.000 0.227 237 D C -1.873 174.462 176.300 0.057 0.000 1.192 237 D CA -0.146 53.856 54.000 0.002 0.000 0.857 237 D CB 1.755 42.565 40.800 0.017 0.000 1.645 237 D HN 0.320 nan 8.370 nan 0.000 0.482 238 F N 2.291 122.137 119.950 -0.173 0.000 2.596 238 F HA 0.558 5.085 4.527 -0.000 0.000 0.311 238 F C 0.716 176.409 175.800 -0.179 0.000 1.116 238 F CA 0.345 58.177 58.000 -0.280 0.000 0.957 238 F CB 1.207 39.883 39.000 -0.540 0.000 1.250 238 F HN 0.594 nan 8.300 nan 0.000 0.444 239 A N 4.024 126.208 122.820 -1.061 0.000 5.159 239 A HA -0.399 3.921 4.320 -0.000 0.000 0.362 239 A C 0.961 178.278 177.584 -0.444 0.000 1.583 239 A CA 2.746 54.258 52.037 -0.875 0.000 0.689 239 A CB -1.523 16.657 19.000 -1.367 0.000 1.532 239 A HN 0.853 nan 8.150 nan 0.000 0.417 240 Q N -0.342 119.234 119.800 -0.373 0.000 2.073 240 Q HA 0.236 4.576 4.340 -0.000 0.000 0.215 240 Q C -1.369 174.552 176.000 -0.131 0.000 0.776 240 Q CA 0.466 56.154 55.803 -0.192 0.000 1.008 240 Q CB 0.760 29.415 28.738 -0.139 0.000 1.196 240 Q HN 0.728 nan 8.270 nan 0.000 0.458 241 D N 0.469 120.783 120.400 -0.143 0.000 2.357 241 D HA -0.026 4.614 4.640 -0.000 0.000 0.265 241 D C 0.905 177.212 176.300 0.011 0.000 1.334 241 D CA 0.285 54.271 54.000 -0.024 0.000 0.984 241 D CB 1.032 41.881 40.800 0.082 0.000 1.077 241 D HN 0.178 nan 8.370 nan 0.000 0.514 242 S N 0.902 116.603 115.700 0.001 0.000 2.440 242 S HA -0.197 4.273 4.470 -0.000 0.000 0.238 242 S C 1.243 175.858 174.600 0.026 0.000 1.010 242 S CA 0.678 58.884 58.200 0.010 0.000 0.972 242 S CB -0.216 62.988 63.200 0.007 0.000 0.774 242 S HN 0.350 nan 8.310 nan 0.000 0.501 243 S N 1.156 116.877 115.700 0.035 0.000 2.449 243 S HA 0.524 4.994 4.470 -0.000 0.000 0.237 243 S C 0.046 174.673 174.600 0.045 0.000 1.214 243 S CA -0.835 57.389 58.200 0.039 0.000 1.226 243 S CB -0.197 63.026 63.200 0.038 0.000 0.904 243 S HN 0.229 nan 8.310 nan 0.000 0.490 244 V N 1.150 121.094 119.914 0.049 0.000 2.901 244 V HA 0.283 4.403 4.120 -0.000 0.000 0.307 244 V C 0.508 176.597 176.094 -0.008 0.000 1.084 244 V CA 0.162 62.485 62.300 0.039 0.000 1.184 244 V CB 0.267 32.111 31.823 0.035 0.000 0.941 244 V HN 0.778 nan 8.190 nan 0.000 0.493 245 E N 2.727 122.915 120.200 -0.020 0.000 2.367 245 E HA 0.524 4.874 4.350 -0.000 0.000 0.292 245 E C -1.223 175.365 176.600 -0.020 0.000 0.900 245 E CA -0.516 55.878 56.400 -0.011 0.000 0.807 245 E CB 1.455 31.175 29.700 0.033 0.000 1.337 245 E HN 0.743 nan 8.360 nan 0.000 0.394 246 I N 0.483 121.040 120.570 -0.022 0.000 2.603 246 I HA 0.734 4.904 4.170 -0.000 0.000 0.300 246 I C -2.568 173.594 176.117 0.074 0.000 1.017 246 I CA -2.889 58.405 61.300 -0.009 0.000 1.098 246 I CB 1.830 39.792 38.000 -0.064 0.000 1.279 246 I HN 0.198 nan 8.210 nan 0.000 0.437 247 P HA 0.388 nan 4.420 nan 0.000 0.276 247 P C -0.823 176.462 177.300 -0.024 0.000 1.230 247 P CA 0.062 63.165 63.100 0.004 0.000 0.776 247 P CB 0.898 32.583 31.700 -0.025 0.000 0.888 248 I N 2.230 122.739 120.570 -0.102 0.000 2.382 248 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 248 I C 0.066 176.052 176.117 -0.217 0.000 1.002 248 I CA -0.282 60.896 61.300 -0.204 0.000 1.135 248 I CB 1.581 39.331 38.000 -0.417 0.000 1.288 248 I HN 0.102 nan 8.210 nan 0.000 0.448 249 T N 5.746 120.180 114.554 -0.201 0.000 2.770 249 T HA 0.385 4.735 4.350 -0.000 0.000 0.283 249 T C -0.108 174.431 174.700 -0.268 0.000 0.988 249 T CA -0.421 61.558 62.100 -0.201 0.000 0.957 249 T CB 1.698 70.480 68.868 -0.144 0.000 0.930 249 T HN 0.163 nan 8.240 nan 0.000 0.443 250 V N 4.511 124.223 119.914 -0.337 0.000 2.364 250 V HA 0.387 4.507 4.120 -0.000 0.000 0.272 250 V C 0.389 176.310 176.094 -0.288 0.000 1.036 250 V CA -0.480 61.571 62.300 -0.415 0.000 0.880 250 V CB 1.239 32.604 31.823 -0.763 0.000 0.991 250 V HN 0.933 nan 8.190 nan 0.000 0.460 251 T N 7.054 121.494 114.554 -0.190 0.000 2.772 251 T HA 0.667 5.017 4.350 -0.000 0.000 0.288 251 T C -0.307 174.419 174.700 0.043 0.000 0.994 251 T CA -0.103 61.959 62.100 -0.062 0.000 0.951 251 T CB 0.747 69.576 68.868 -0.065 0.000 0.933 251 T HN 0.372 nan 8.240 nan 0.000 0.447 252 I N 2.394 123.016 120.570 0.086 0.000 2.530 252 I HA 0.725 4.895 4.170 -0.000 0.000 0.297 252 I C -0.113 176.098 176.117 0.157 0.000 1.011 252 I CA -1.117 60.244 61.300 0.102 0.000 1.107 252 I CB 1.872 39.828 38.000 -0.073 0.000 1.285 252 I HN 0.634 nan 8.210 nan 0.000 0.436 253 A N 7.231 130.070 122.820 0.031 0.000 2.330 253 A HA 0.803 5.123 4.320 -0.000 0.000 0.313 253 A C -2.715 174.772 177.584 -0.162 0.000 1.124 253 A CA -1.724 50.164 52.037 -0.249 0.000 0.774 253 A CB 0.854 19.306 19.000 -0.913 0.000 1.198 253 A HN 0.320 nan 8.150 nan 0.000 0.465 254 P HA 0.301 nan 4.420 nan 0.000 0.269 254 P C -0.617 176.502 177.300 -0.302 0.000 1.209 254 P CA 0.434 63.337 63.100 -0.327 0.000 0.776 254 P CB 0.456 31.928 31.700 -0.380 0.000 0.876 255 M N 1.318 120.688 119.600 -0.383 0.000 2.386 255 M HA 0.232 4.712 4.480 -0.000 0.000 0.293 255 M C -0.186 175.884 176.300 -0.383 0.000 1.120 255 M CA -0.544 54.565 55.300 -0.319 0.000 0.909 255 M CB 1.862 34.270 32.600 -0.321 0.000 1.661 255 M HN 0.348 nan 8.290 nan 0.000 0.452 256 C N 1.128 120.191 119.300 -0.395 0.000 4.165 256 C HA -0.142 4.318 4.460 -0.000 0.000 0.299 256 C C 0.580 175.054 174.990 -0.860 0.000 1.445 256 C CA 0.296 58.787 59.018 -0.877 0.000 2.029 256 C CB -3.407 23.698 27.740 -1.058 0.000 1.288 256 C HN 0.936 nan 8.230 nan 0.000 0.752 257 S N 1.562 117.041 115.700 -0.369 0.000 2.515 257 S HA 0.331 4.801 4.470 -0.000 0.000 0.285 257 S C 0.203 174.661 174.600 -0.237 0.000 1.265 257 S CA 0.254 58.281 58.200 -0.288 0.000 1.079 257 S CB 0.415 63.626 63.200 0.019 0.000 0.877 257 S HN 0.828 nan 8.310 nan 0.000 0.493 258 E N 2.063 121.960 120.200 -0.504 0.000 2.314 258 E HA 0.598 4.948 4.350 -0.000 0.000 0.272 258 E C -1.659 174.490 176.600 -0.752 0.000 0.884 258 E CA -0.873 55.324 56.400 -0.340 0.000 0.753 258 E CB 1.043 30.768 29.700 0.041 0.000 1.213 258 E HN 0.391 nan 8.360 nan 0.000 0.432 259 F N 1.564 121.401 119.950 -0.188 0.000 2.495 259 F HA 0.474 5.001 4.527 -0.000 0.000 0.327 259 F C -0.183 175.478 175.800 -0.230 0.000 1.103 259 F CA -0.704 57.076 58.000 -0.367 0.000 0.949 259 F CB 2.093 40.530 39.000 -0.938 0.000 1.142 259 F HN 0.464 nan 8.300 nan 0.000 0.457 260 N N -0.218 118.520 118.700 0.063 0.000 2.312 260 N HA 0.634 5.374 4.740 -0.000 0.000 0.296 260 N C -0.234 175.451 175.510 0.292 0.000 1.193 260 N CA -0.407 52.738 53.050 0.159 0.000 0.773 260 N CB 2.001 40.525 38.487 0.061 0.000 1.435 260 N HN 0.889 nan 8.380 nan 0.000 0.484 261 G N 0.565 109.541 108.800 0.294 0.000 2.368 261 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.290 261 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.290 261 G C -0.608 174.459 174.900 0.278 0.000 1.098 261 G CA -0.346 44.940 45.100 0.310 0.000 1.073 261 G HN 0.443 nan 8.290 nan 0.000 0.511 262 L N 0.329 121.665 121.223 0.188 0.000 2.416 262 L HA 0.805 5.145 4.340 -0.000 0.000 0.272 262 L C 0.712 177.587 176.870 0.007 0.000 1.161 262 L CA 0.406 55.212 54.840 -0.056 0.000 0.845 262 L CB 0.463 42.425 42.059 -0.161 0.000 1.119 262 L HN 0.819 nan 8.230 nan 0.000 0.464 263 R N 2.281 122.789 120.500 0.013 0.000 3.720 263 R HA 0.430 4.770 4.340 -0.000 0.000 0.258 263 R C -0.981 175.383 176.300 0.106 0.000 1.014 263 R CA -0.640 55.489 56.100 0.048 0.000 0.849 263 R CB -0.268 30.054 30.300 0.036 0.000 1.669 263 R HN 0.563 nan 8.270 nan 0.000 0.399 264 N N 0.707 119.441 118.700 0.057 0.000 2.482 264 N HA 0.118 4.858 4.740 -0.000 0.000 0.260 264 N C -0.347 175.072 175.510 -0.152 0.000 1.236 264 N CA -0.512 52.551 53.050 0.021 0.000 0.938 264 N CB 0.931 39.410 38.487 -0.012 0.000 1.128 264 N HN 0.303 nan 8.380 nan 0.000 0.448 265 V N 1.264 120.891 119.914 -0.479 0.000 2.599 265 V HA -0.036 4.084 4.120 -0.000 0.000 0.300 265 V C 0.240 176.154 176.094 -0.299 0.000 1.034 265 V CA 0.289 62.184 62.300 -0.675 0.000 1.115 265 V CB 0.161 31.368 31.823 -1.028 0.000 0.934 265 V HN 0.791 nan 8.190 nan 0.000 0.485 266 T N 7.177 121.629 114.554 -0.171 0.000 2.779 266 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 266 T C 0.199 174.741 174.700 -0.263 0.000 0.938 266 T CA 0.286 62.331 62.100 -0.093 0.000 1.119 266 T CB 0.866 69.816 68.868 0.137 0.000 0.891 266 T HN 0.968 nan 8.240 nan 0.000 0.526 267 A N 6.126 128.804 122.820 -0.236 0.000 2.654 267 A HA 0.591 4.911 4.320 -0.000 0.000 0.345 267 A C -1.981 175.458 177.584 -0.241 0.000 1.368 267 A CA -1.405 50.472 52.037 -0.268 0.000 0.895 267 A CB -0.220 18.668 19.000 -0.187 0.000 1.143 267 A HN 0.552 nan 8.150 nan 0.000 0.490 268 P HA 0.244 nan 4.420 nan 0.000 0.274 268 P C -0.523 176.541 177.300 -0.394 0.000 1.237 268 P CA -0.341 62.535 63.100 -0.374 0.000 0.793 268 P CB 0.690 32.106 31.700 -0.473 0.000 0.977 269 K N 1.536 121.685 120.400 -0.418 0.000 2.292 269 K HA 0.235 4.555 4.320 -0.000 0.000 0.270 269 K C -0.499 175.924 176.600 -0.294 0.000 1.062 269 K CA -0.348 55.784 56.287 -0.259 0.000 0.916 269 K CB -0.126 32.275 32.500 -0.165 0.000 1.166 269 K HN 0.240 nan 8.250 nan 0.000 0.458 270 F N 2.012 121.998 119.950 0.060 0.000 2.664 270 F HA 0.172 4.699 4.527 -0.000 0.000 0.301 270 F C 0.728 176.555 175.800 0.044 0.000 1.126 270 F CA -0.220 57.829 58.000 0.082 0.000 1.373 270 F CB 0.211 39.259 39.000 0.080 0.000 1.042 270 F HN 0.486 nan 8.300 nan 0.000 0.535 271 Q N 0.000 119.886 119.800 0.142 0.000 2.315 271 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 271 Q CA 0.000 55.855 55.803 0.086 0.000 1.022 271 Q CB 0.000 28.770 28.738 0.052 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481