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 2z22_1_A DATA FIRST_RESID 1 DATA SEQUENCE EASLTGAGAT FPAPVYAKWA DSYQKETGNK INYQGIGSSG GVKQIIANTV DATA SEQUENCE DFGASDAPLT DEKLATEGLF QFPTVIGGVV LAVNIPGIKS GELTLDGKTL DATA SEQUENCE GDIYLGTVKK WNDPAIVKLN PGVKLPDQNI AVVRRADGSG TSFVFTSYLA DATA SEQUENCE KVNAEWKEKV GAGSTVNWPT GLGGKGNDGI AAFVQRLPGS IGYVEYAYAK DATA SEQUENCE QNNLAYTKLI SADGKPVSPT EHSFSSAAKG VDWSKSFAQD LTNQKGDDVW DATA SEQUENCE PITSTTFILV HKEQKNAANG TEVLKFFDWG YTHGAKQANE LDYATLPAEV DATA SEQUENCE VEQVRAAWKT QIKDSSGKPI F 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.577 176.600 -0.039 0.000 1.382 1 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 1 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 2 A N 0.594 123.391 122.820 -0.037 0.000 2.407 2 A HA 0.589 4.909 4.320 0.000 0.000 0.248 2 A C -0.117 177.455 177.584 -0.020 0.000 1.082 2 A CA 0.762 52.791 52.037 -0.014 0.000 0.785 2 A CB 0.599 19.604 19.000 0.010 0.000 1.020 2 A HN 0.219 nan 8.150 nan 0.000 0.489 3 S N 1.862 117.557 115.700 -0.008 0.000 2.745 3 S HA 0.590 5.060 4.470 0.000 0.000 0.283 3 S C -0.810 173.792 174.600 0.004 0.000 1.170 3 S CA -0.562 57.631 58.200 -0.013 0.000 1.119 3 S CB -0.446 62.746 63.200 -0.014 0.000 1.035 3 S HN 0.572 nan 8.310 nan 0.000 0.483 4 L N 3.319 124.545 121.223 0.005 0.000 2.319 4 L HA 0.775 5.115 4.340 0.000 0.000 0.267 4 L C 0.066 176.950 176.870 0.023 0.000 1.011 4 L CA -0.968 53.898 54.840 0.042 0.000 0.818 4 L CB 2.349 44.464 42.059 0.092 0.000 1.316 4 L HN 0.649 nan 8.230 nan 0.000 0.432 5 T N -1.708 112.852 114.554 0.010 0.000 2.886 5 T HA 0.798 5.148 4.350 0.000 0.000 0.292 5 T C -0.375 174.137 174.700 -0.313 0.000 1.012 5 T CA -0.683 61.361 62.100 -0.093 0.000 0.982 5 T CB 1.911 70.728 68.868 -0.086 0.000 1.018 5 T HN 0.827 nan 8.240 nan 0.000 0.451 6 G N 0.385 108.865 108.800 -0.533 0.000 2.619 6 G HA2 0.886 4.846 3.960 0.000 0.000 0.296 6 G HA3 0.886 4.846 3.960 0.000 0.000 0.296 6 G C -1.359 173.174 174.900 -0.611 0.000 1.334 6 G CA -0.728 43.653 45.100 -1.198 0.000 0.934 6 G HN 1.270 nan 8.290 nan 0.000 0.476 7 A N -0.870 121.654 122.820 -0.493 0.000 2.604 7 A HA 1.064 5.384 4.320 0.000 0.000 0.295 7 A C 0.175 177.648 177.584 -0.186 0.000 1.067 7 A CA 0.405 52.156 52.037 -0.477 0.000 0.683 7 A CB 1.462 20.280 19.000 -0.304 0.000 1.281 7 A HN 2.590 nan 8.150 nan 0.000 0.407 8 G N -0.572 108.123 108.800 -0.175 0.000 2.295 8 G HA2 0.567 4.527 3.960 0.000 0.000 0.155 8 G HA3 0.567 4.527 3.960 0.000 0.000 0.155 8 G C 0.374 175.393 174.900 0.198 0.000 1.307 8 G CA 0.292 45.438 45.100 0.078 0.000 1.140 8 G HN 2.380 nan 8.290 nan 0.000 0.470 9 A N 0.075 123.071 122.820 0.293 0.000 2.608 9 A HA 0.427 4.748 4.320 0.000 0.000 0.239 9 A C 1.733 179.544 177.584 0.378 0.000 1.018 9 A CA 2.183 54.398 52.037 0.297 0.000 0.766 9 A CB -0.203 18.952 19.000 0.259 0.000 0.928 9 A HN 2.216 nan 8.150 nan 0.000 0.512 10 T N 0.513 115.242 114.554 0.293 0.000 3.057 10 T HA -0.029 4.321 4.350 0.000 0.000 0.254 10 T C 1.381 176.309 174.700 0.380 0.000 1.094 10 T CA 0.956 63.239 62.100 0.306 0.000 1.088 10 T CB -0.342 68.608 68.868 0.137 0.000 0.934 10 T HN 0.632 nan 8.240 nan 0.000 0.497 11 F N 4.644 124.693 119.950 0.165 0.000 2.087 11 F HA -0.008 4.520 4.527 0.000 0.000 0.299 11 F C -0.992 174.912 175.800 0.173 0.000 1.100 11 F CA 1.029 59.141 58.000 0.187 0.000 1.226 11 F CB -0.684 38.391 39.000 0.126 0.000 0.983 11 F HN 0.182 nan 8.300 nan 0.000 0.479 12 P HA 0.230 nan 4.420 nan 0.000 0.275 12 P C 1.028 177.959 177.300 -0.614 0.000 1.310 12 P CA 1.048 63.925 63.100 -0.371 0.000 0.904 12 P CB 0.181 31.398 31.700 -0.806 0.000 1.381 13 A N 2.028 124.785 122.820 -0.106 0.000 1.903 13 A HA -0.142 4.179 4.320 0.000 0.000 0.219 13 A C -0.151 177.404 177.584 -0.047 0.000 1.191 13 A CA 2.054 54.125 52.037 0.057 0.000 0.638 13 A CB -2.223 16.992 19.000 0.358 0.000 0.823 13 A HN 0.210 nan 8.150 nan 0.000 0.451 14 P HA -0.130 nan 4.420 nan 0.000 0.215 14 P C 1.765 178.960 177.300 -0.175 0.000 1.153 14 P CA 1.461 64.487 63.100 -0.123 0.000 0.853 14 P CB -0.099 31.498 31.700 -0.172 0.000 0.788 15 V N -1.930 117.728 119.914 -0.426 0.000 2.488 15 V HA -0.198 3.922 4.120 0.000 0.000 0.246 15 V C 1.884 177.639 176.094 -0.565 0.000 1.046 15 V CA 1.596 63.506 62.300 -0.650 0.000 1.053 15 V CB -1.187 29.916 31.823 -1.200 0.000 0.679 15 V HN -0.027 nan 8.190 nan 0.000 0.458 16 Y N 1.080 121.081 120.300 -0.497 0.000 2.224 16 Y HA -0.014 4.536 4.550 0.000 0.000 0.289 16 Y C 2.679 178.609 175.900 0.051 0.000 1.146 16 Y CA 0.949 58.923 58.100 -0.209 0.000 1.182 16 Y CB -1.500 36.763 38.460 -0.327 0.000 0.983 16 Y HN 0.364 nan 8.280 nan 0.000 0.524 17 A N -0.092 122.829 122.820 0.168 0.000 1.898 17 A HA -0.184 4.136 4.320 0.000 0.000 0.216 17 A C 2.271 179.959 177.584 0.174 0.000 1.181 17 A CA 1.895 54.038 52.037 0.177 0.000 0.620 17 A CB -0.463 18.618 19.000 0.135 0.000 0.819 17 A HN 0.265 nan 8.150 nan 0.000 0.442 18 K N -0.872 119.610 120.400 0.136 0.000 2.025 18 K HA -0.150 4.170 4.320 0.000 0.000 0.207 18 K C 1.646 178.471 176.600 0.374 0.000 1.049 18 K CA 1.588 57.989 56.287 0.190 0.000 0.933 18 K CB -0.506 32.073 32.500 0.131 0.000 0.714 18 K HN 0.549 nan 8.250 nan 0.000 0.438 19 W N 0.838 122.280 121.300 0.236 0.000 2.335 19 W HA -0.032 4.628 4.660 0.000 0.000 0.311 19 W C 2.374 179.031 176.519 0.231 0.000 1.213 19 W CA 1.360 58.891 57.345 0.310 0.000 1.274 19 W CB -1.327 28.299 29.460 0.277 0.000 1.148 19 W HN 0.284 nan 8.180 nan 0.000 0.498 20 A N -0.040 123.093 122.820 0.521 0.000 1.908 20 A HA -0.288 4.032 4.320 0.000 0.000 0.218 20 A C 1.794 179.452 177.584 0.124 0.000 1.181 20 A CA 2.454 54.624 52.037 0.221 0.000 0.627 20 A CB -1.144 17.900 19.000 0.074 0.000 0.818 20 A HN 0.319 nan 8.150 nan 0.000 0.445 21 D N -0.751 119.734 120.400 0.141 0.000 2.084 21 D HA -0.105 4.535 4.640 0.000 0.000 0.194 21 D C 2.154 178.488 176.300 0.056 0.000 0.990 21 D CA 1.768 55.819 54.000 0.085 0.000 0.826 21 D CB -0.009 40.852 40.800 0.101 0.000 0.971 21 D HN 0.359 nan 8.370 nan 0.000 0.453 22 S N -1.062 114.697 115.700 0.099 0.000 2.368 22 S HA -0.164 4.306 4.470 0.000 0.000 0.225 22 S C 1.724 176.238 174.600 -0.143 0.000 1.030 22 S CA 0.770 59.008 58.200 0.065 0.000 0.999 22 S CB -0.622 62.741 63.200 0.272 0.000 0.844 22 S HN 0.393 nan 8.310 nan 0.000 0.459 23 Y N 2.440 122.414 120.300 -0.543 0.000 2.224 23 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 23 Y C 2.732 178.406 175.900 -0.378 0.000 1.146 23 Y CA 1.685 59.324 58.100 -0.769 0.000 1.182 23 Y CB -0.454 37.594 38.460 -0.685 0.000 0.983 23 Y HN 0.183 nan 8.280 nan 0.000 0.524 24 Q N 0.879 120.560 119.800 -0.198 0.000 2.079 24 Q HA -0.188 4.153 4.340 0.000 0.000 0.200 24 Q C 1.931 177.818 176.000 -0.188 0.000 0.974 24 Q CA 1.796 57.476 55.803 -0.205 0.000 0.840 24 Q CB -0.151 28.529 28.738 -0.097 0.000 0.898 24 Q HN 0.509 nan 8.270 nan 0.000 0.430 25 K N 0.277 120.600 120.400 -0.128 0.000 2.148 25 K HA -0.153 4.167 4.320 0.000 0.000 0.204 25 K C 2.017 178.549 176.600 -0.114 0.000 1.050 25 K CA 1.373 57.607 56.287 -0.089 0.000 0.942 25 K CB -0.014 32.465 32.500 -0.034 0.000 0.724 25 K HN 0.311 nan 8.250 nan 0.000 0.446 26 E N 0.242 120.342 120.200 -0.167 0.000 2.190 26 E HA -0.094 4.256 4.350 0.000 0.000 0.191 26 E C 1.453 177.912 176.600 -0.234 0.000 0.978 26 E CA 1.403 57.708 56.400 -0.159 0.000 0.839 26 E CB 0.408 30.043 29.700 -0.109 0.000 0.787 26 E HN 0.314 nan 8.360 nan 0.000 0.473 27 T N -4.865 109.450 114.554 -0.397 0.000 2.958 27 T HA 0.362 4.713 4.350 0.000 0.000 0.256 27 T C 1.436 175.938 174.700 -0.329 0.000 0.983 27 T CA 0.610 62.460 62.100 -0.417 0.000 0.924 27 T CB 1.016 69.445 68.868 -0.731 0.000 1.136 27 T HN 0.272 nan 8.240 nan 0.000 0.506 28 G N 2.029 110.645 108.800 -0.306 0.000 2.241 28 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 28 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 28 G C -0.001 174.775 174.900 -0.207 0.000 0.998 28 G CA -0.125 44.852 45.100 -0.205 0.000 0.621 28 G HN 0.621 nan 8.290 nan 0.000 0.519 29 N N 1.528 120.042 118.700 -0.310 0.000 2.492 29 N HA 0.321 5.061 4.740 0.000 0.000 0.262 29 N C -0.024 175.403 175.510 -0.139 0.000 1.202 29 N CA 0.582 53.508 53.050 -0.206 0.000 0.926 29 N CB 0.624 38.989 38.487 -0.203 0.000 1.078 29 N HN 0.477 nan 8.380 nan 0.000 0.454 30 K N 2.253 122.603 120.400 -0.084 0.000 2.307 30 K HA 0.444 4.764 4.320 0.000 0.000 0.263 30 K C -0.699 175.846 176.600 -0.091 0.000 0.973 30 K CA -0.667 55.575 56.287 -0.076 0.000 0.846 30 K CB 1.319 33.785 32.500 -0.057 0.000 1.100 30 K HN 0.308 nan 8.250 nan 0.000 0.438 31 I N 2.741 123.220 120.570 -0.151 0.000 2.382 31 I HA 0.158 4.328 4.170 0.000 0.000 0.286 31 I C -0.613 175.458 176.117 -0.076 0.000 1.002 31 I CA -0.425 60.751 61.300 -0.208 0.000 1.135 31 I CB 1.265 38.868 38.000 -0.662 0.000 1.288 31 I HN 0.471 nan 8.210 nan 0.000 0.448 32 N N 5.780 124.472 118.700 -0.012 0.000 2.457 32 N HA 0.305 5.045 4.740 0.000 0.000 0.250 32 N C -1.362 174.190 175.510 0.070 0.000 0.982 32 N CA -0.598 52.467 53.050 0.025 0.000 0.941 32 N CB 1.086 39.567 38.487 -0.009 0.000 1.120 32 N HN 0.434 nan 8.380 nan 0.000 0.505 33 Y N 1.846 122.148 120.300 0.004 0.000 2.341 33 Y HA 0.263 4.813 4.550 0.000 0.000 0.337 33 Y C -0.782 175.140 175.900 0.037 0.000 1.014 33 Y CA -0.585 57.535 58.100 0.033 0.000 1.111 33 Y CB 1.048 39.613 38.460 0.176 0.000 1.194 33 Y HN 0.354 nan 8.280 nan 0.000 0.462 34 Q N 4.646 124.051 119.800 -0.658 0.000 2.348 34 Q HA 0.360 4.701 4.340 0.000 0.000 0.265 34 Q C -0.366 175.294 176.000 -0.567 0.000 0.998 34 Q CA -0.530 55.011 55.803 -0.436 0.000 0.831 34 Q CB 1.774 30.346 28.738 -0.277 0.000 1.251 34 Q HN 1.023 nan 8.270 nan 0.000 0.456 35 G N 3.202 111.859 108.800 -0.238 0.000 2.519 35 G HA2 0.380 4.341 3.960 0.000 0.000 0.306 35 G HA3 0.380 4.341 3.960 0.000 0.000 0.306 35 G C 0.727 175.605 174.900 -0.036 0.000 0.965 35 G CA -0.243 44.822 45.100 -0.057 0.000 1.291 35 G HN 0.722 nan 8.290 nan 0.000 0.450 36 I N 0.500 121.037 120.570 -0.056 0.000 4.154 36 I HA 0.560 4.730 4.170 0.000 0.000 0.334 36 I C 0.721 176.849 176.117 0.019 0.000 1.371 36 I CA -0.168 61.118 61.300 -0.023 0.000 1.110 36 I CB 0.198 38.168 38.000 -0.049 0.000 1.085 36 I HN 0.611 nan 8.210 nan 0.000 0.398 37 G N 1.196 110.028 108.800 0.054 0.000 2.650 37 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 37 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 37 G C 0.080 175.034 174.900 0.090 0.000 1.205 37 G CA -0.186 44.964 45.100 0.084 0.000 0.781 37 G HN 0.088 nan 8.290 nan 0.000 0.648 38 S N 0.385 116.152 115.700 0.111 0.000 2.370 38 S HA -0.134 4.336 4.470 0.000 0.000 0.226 38 S C 2.736 177.372 174.600 0.059 0.000 1.033 38 S CA 2.086 60.343 58.200 0.095 0.000 1.011 38 S CB -0.281 62.973 63.200 0.091 0.000 0.852 38 S HN 0.914 nan 8.310 nan 0.000 0.457 39 S N 1.132 116.868 115.700 0.060 0.000 2.370 39 S HA -0.081 4.390 4.470 0.000 0.000 0.226 39 S C 2.192 176.810 174.600 0.031 0.000 1.033 39 S CA 1.222 59.447 58.200 0.042 0.000 1.011 39 S CB -0.879 62.355 63.200 0.057 0.000 0.852 39 S HN 0.670 nan 8.310 nan 0.000 0.457 40 G N 1.045 109.865 108.800 0.032 0.000 2.408 40 G HA2 0.002 3.962 3.960 0.000 0.000 0.217 40 G HA3 0.002 3.962 3.960 0.000 0.000 0.217 40 G C 1.436 176.338 174.900 0.005 0.000 1.150 40 G CA 0.839 45.949 45.100 0.015 0.000 0.776 40 G HN 0.559 nan 8.290 nan 0.000 0.542 41 G N 0.565 109.373 108.800 0.014 0.000 2.440 41 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 41 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 41 G C 1.771 176.679 174.900 0.013 0.000 1.154 41 G CA 1.240 46.347 45.100 0.011 0.000 0.767 41 G HN 0.312 nan 8.290 nan 0.000 0.552 42 V N 0.768 120.691 119.914 0.015 0.000 2.343 42 V HA -0.174 3.946 4.120 0.000 0.000 0.247 42 V C 2.799 178.897 176.094 0.007 0.000 1.051 42 V CA 2.268 64.570 62.300 0.003 0.000 1.036 42 V CB -0.436 31.381 31.823 -0.010 0.000 0.654 42 V HN 0.370 nan 8.190 nan 0.000 0.451 43 K N -0.290 120.116 120.400 0.010 0.000 2.057 43 K HA -0.215 4.105 4.320 0.000 0.000 0.207 43 K C 2.271 178.883 176.600 0.020 0.000 1.049 43 K CA 1.617 57.914 56.287 0.016 0.000 0.931 43 K CB -0.246 32.263 32.500 0.014 0.000 0.714 43 K HN 0.536 nan 8.250 nan 0.000 0.440 44 Q N 0.313 120.118 119.800 0.009 0.000 2.119 44 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 44 Q C 2.200 178.218 176.000 0.031 0.000 0.972 44 Q CA 0.978 56.785 55.803 0.007 0.000 0.847 44 Q CB -0.128 28.595 28.738 -0.026 0.000 0.903 44 Q HN 0.245 nan 8.270 nan 0.000 0.433 45 I N 0.617 121.206 120.570 0.031 0.000 2.439 45 I HA -0.177 3.993 4.170 0.000 0.000 0.251 45 I C 1.848 178.045 176.117 0.135 0.000 1.139 45 I CA 1.031 62.367 61.300 0.060 0.000 1.438 45 I CB -0.031 37.967 38.000 -0.003 0.000 1.085 45 I HN 0.114 nan 8.210 nan 0.000 0.427 46 I N 0.456 121.079 120.570 0.088 0.000 2.394 46 I HA -0.196 3.975 4.170 0.000 0.000 0.251 46 I C 2.252 178.454 176.117 0.142 0.000 1.136 46 I CA 1.179 62.559 61.300 0.133 0.000 1.425 46 I CB -0.471 37.572 38.000 0.071 0.000 1.079 46 I HN 0.258 nan 8.210 nan 0.000 0.425 47 A N -0.056 122.820 122.820 0.094 0.000 2.238 47 A HA -0.032 4.288 4.320 0.000 0.000 0.208 47 A C 0.869 178.494 177.584 0.069 0.000 1.177 47 A CA 0.172 52.248 52.037 0.065 0.000 0.804 47 A CB -0.330 18.693 19.000 0.038 0.000 0.823 47 A HN 0.585 nan 8.150 nan 0.000 0.482 48 N N -0.915 117.858 118.700 0.122 0.000 2.754 48 N HA -0.135 4.606 4.740 0.000 0.000 0.248 48 N C 0.466 176.012 175.510 0.060 0.000 1.093 48 N CA 1.270 54.387 53.050 0.112 0.000 0.699 48 N CB -1.669 36.835 38.487 0.029 0.000 1.016 48 N HN 0.505 nan 8.380 nan 0.000 0.552 49 T N -1.393 113.188 114.554 0.046 0.000 3.067 49 T HA 0.133 4.484 4.350 0.000 0.000 0.257 49 T C 1.175 175.873 174.700 -0.002 0.000 1.105 49 T CA 0.961 63.069 62.100 0.013 0.000 1.104 49 T CB 0.486 69.353 68.868 -0.001 0.000 0.925 49 T HN 0.358 nan 8.240 nan 0.000 0.498 50 V N -1.711 118.206 119.914 0.005 0.000 3.158 50 V HA 0.553 4.673 4.120 0.000 0.000 0.311 50 V C -0.156 175.962 176.094 0.039 0.000 1.181 50 V CA -0.969 61.313 62.300 -0.030 0.000 1.054 50 V CB 1.801 33.546 31.823 -0.130 0.000 1.085 50 V HN -0.190 nan 8.190 nan 0.000 0.446 51 D N 0.307 120.733 120.400 0.044 0.000 2.249 51 D HA 0.174 4.814 4.640 0.000 0.000 0.205 51 D C 0.131 176.633 176.300 0.336 0.000 0.962 51 D CA 1.833 55.947 54.000 0.190 0.000 0.860 51 D CB 0.307 41.249 40.800 0.237 0.000 0.955 51 D HN 0.657 nan 8.370 nan 0.000 0.505 52 F N -1.433 118.602 119.950 0.142 0.000 2.654 52 F HA 0.645 5.172 4.527 0.000 0.000 0.308 52 F C -0.349 175.528 175.800 0.128 0.000 1.108 52 F CA -1.405 56.682 58.000 0.145 0.000 0.957 52 F CB 1.155 40.286 39.000 0.218 0.000 1.309 52 F HN -0.208 nan 8.300 nan 0.000 0.446 53 G N 0.291 109.230 108.800 0.232 0.000 2.489 53 G HA2 0.813 4.773 3.960 0.000 0.000 0.327 53 G HA3 0.813 4.773 3.960 0.000 0.000 0.327 53 G C -1.862 173.195 174.900 0.261 0.000 1.189 53 G CA -0.742 44.437 45.100 0.133 0.000 0.962 53 G HN 1.284 nan 8.290 nan 0.000 0.486 54 A N -0.185 122.788 122.820 0.255 0.000 2.398 54 A HA 0.812 5.132 4.320 0.000 0.000 0.301 54 A C -0.516 177.199 177.584 0.218 0.000 1.041 54 A CA -0.474 51.748 52.037 0.307 0.000 0.711 54 A CB 1.894 21.249 19.000 0.591 0.000 1.240 54 A HN 1.499 nan 8.150 nan 0.000 0.420 55 S N 0.772 116.573 115.700 0.167 0.000 2.546 55 S HA 0.449 4.919 4.470 0.000 0.000 0.272 55 S C -0.558 174.134 174.600 0.154 0.000 1.140 55 S CA -0.546 57.729 58.200 0.125 0.000 0.920 55 S CB 1.238 64.470 63.200 0.053 0.000 1.083 55 S HN 0.597 nan 8.310 nan 0.000 0.476 56 D N 2.324 122.769 120.400 0.074 0.000 2.289 56 D HA 0.161 4.801 4.640 0.000 0.000 0.207 56 D C 0.803 177.201 176.300 0.163 0.000 0.966 56 D CA 0.461 54.461 54.000 -0.001 0.000 0.868 56 D CB 0.127 40.786 40.800 -0.235 0.000 0.943 56 D HN 0.559 nan 8.370 nan 0.000 0.514 57 A N 2.792 125.621 122.820 0.015 0.000 2.276 57 A HA 0.435 4.755 4.320 0.000 0.000 0.300 57 A C -2.283 175.108 177.584 -0.323 0.000 1.235 57 A CA -1.251 50.572 52.037 -0.356 0.000 0.867 57 A CB 0.743 19.325 19.000 -0.697 0.000 1.137 57 A HN -0.112 nan 8.150 nan 0.000 0.527 58 P HA 0.304 nan 4.420 nan 0.000 0.274 58 P C -0.650 176.391 177.300 -0.431 0.000 1.237 58 P CA -0.084 62.630 63.100 -0.644 0.000 0.793 58 P CB 0.857 32.113 31.700 -0.740 0.000 0.977 59 L N 1.189 122.191 121.223 -0.368 0.000 2.360 59 L HA 0.358 4.699 4.340 0.000 0.000 0.271 59 L C 1.438 178.192 176.870 -0.193 0.000 1.057 59 L CA -0.753 53.947 54.840 -0.233 0.000 0.803 59 L CB 1.198 43.154 42.059 -0.172 0.000 1.207 59 L HN 0.440 nan 8.230 nan 0.000 0.445 60 T N -3.296 111.179 114.554 -0.130 0.000 2.856 60 T HA 0.021 4.371 4.350 0.000 0.000 0.306 60 T C 0.740 175.397 174.700 -0.070 0.000 1.062 60 T CA -0.679 61.366 62.100 -0.092 0.000 1.083 60 T CB 0.901 69.732 68.868 -0.061 0.000 0.984 60 T HN 0.503 nan 8.240 nan 0.000 0.542 61 D N 0.801 121.171 120.400 -0.050 0.000 2.182 61 D HA -0.099 4.541 4.640 0.000 0.000 0.201 61 D C 1.898 178.193 176.300 -0.008 0.000 0.986 61 D CA 1.286 55.272 54.000 -0.023 0.000 0.847 61 D CB 0.022 40.815 40.800 -0.012 0.000 0.942 61 D HN 0.770 nan 8.370 nan 0.000 0.467 62 E N 0.547 120.739 120.200 -0.013 0.000 2.072 62 E HA -0.155 4.196 4.350 0.000 0.000 0.191 62 E C 2.050 178.649 176.600 -0.002 0.000 0.985 62 E CA 0.712 57.110 56.400 -0.004 0.000 0.801 62 E CB 0.069 29.765 29.700 -0.007 0.000 0.750 62 E HN 0.151 nan 8.360 nan 0.000 0.452 63 K N 0.870 121.260 120.400 -0.016 0.000 2.097 63 K HA -0.105 4.215 4.320 0.000 0.000 0.205 63 K C 2.143 178.741 176.600 -0.004 0.000 1.050 63 K CA 0.632 56.911 56.287 -0.014 0.000 0.938 63 K CB 0.029 32.509 32.500 -0.033 0.000 0.718 63 K HN 0.055 nan 8.250 nan 0.000 0.442 64 L N 0.485 121.701 121.223 -0.011 0.000 2.046 64 L HA -0.178 4.162 4.340 0.000 0.000 0.208 64 L C 2.623 179.521 176.870 0.046 0.000 1.077 64 L CA 1.328 56.173 54.840 0.008 0.000 0.747 64 L CB -0.557 41.502 42.059 -0.001 0.000 0.896 64 L HN 0.289 nan 8.230 nan 0.000 0.432 65 A N -0.544 122.303 122.820 0.044 0.000 1.873 65 A HA -0.192 4.128 4.320 0.000 0.000 0.215 65 A C 2.359 179.977 177.584 0.056 0.000 1.186 65 A CA 2.269 54.341 52.037 0.058 0.000 0.616 65 A CB -0.928 18.099 19.000 0.046 0.000 0.823 65 A HN 0.365 nan 8.150 nan 0.000 0.442 66 T N 0.174 114.752 114.554 0.041 0.000 2.720 66 T HA -0.105 4.245 4.350 0.000 0.000 0.268 66 T C 1.490 176.223 174.700 0.056 0.000 1.037 66 T CA 1.578 63.702 62.100 0.040 0.000 1.144 66 T CB -0.191 68.693 68.868 0.027 0.000 0.864 66 T HN 0.469 nan 8.240 nan 0.000 0.444 67 E N 0.201 120.437 120.200 0.061 0.000 2.489 67 E HA 0.197 4.548 4.350 0.000 0.000 0.193 67 E C 1.395 178.079 176.600 0.140 0.000 1.057 67 E CA 0.210 56.663 56.400 0.089 0.000 0.866 67 E CB -0.129 29.610 29.700 0.064 0.000 0.916 67 E HN 0.561 nan 8.360 nan 0.000 0.500 68 G N 1.838 110.714 108.800 0.126 0.000 2.273 68 G HA2 -0.286 3.674 3.960 0.000 0.000 0.280 68 G HA3 -0.286 3.674 3.960 0.000 0.000 0.280 68 G C 0.070 175.085 174.900 0.191 0.000 1.047 68 G CA 0.411 45.610 45.100 0.165 0.000 0.869 68 G HN 0.188 nan 8.290 nan 0.000 0.502 69 L N -1.271 120.028 121.223 0.126 0.000 2.330 69 L HA 0.861 5.201 4.340 0.000 0.000 0.271 69 L C -0.035 176.955 176.870 0.200 0.000 1.013 69 L CA -1.380 53.515 54.840 0.092 0.000 0.816 69 L CB 1.725 43.770 42.059 -0.023 0.000 1.287 69 L HN 0.127 nan 8.230 nan 0.000 0.435 70 F N 2.012 122.023 119.950 0.101 0.000 2.507 70 F HA 0.445 4.973 4.527 0.000 0.000 0.325 70 F C -0.425 175.510 175.800 0.224 0.000 1.116 70 F CA -0.386 57.723 58.000 0.182 0.000 0.930 70 F CB 1.622 40.765 39.000 0.238 0.000 1.146 70 F HN 0.438 nan 8.300 nan 0.000 0.447 71 Q N 6.985 126.366 119.800 -0.699 0.000 2.340 71 Q HA 0.578 4.918 4.340 0.000 0.000 0.268 71 Q C -2.062 173.657 176.000 -0.469 0.000 1.031 71 Q CA -0.737 54.789 55.803 -0.462 0.000 0.804 71 Q CB 1.975 30.526 28.738 -0.311 0.000 1.286 71 Q HN 0.668 nan 8.270 nan 0.000 0.448 72 F N 1.623 121.399 119.950 -0.290 0.000 2.601 72 F HA 0.774 5.301 4.527 0.000 0.000 0.309 72 F C -2.955 172.813 175.800 -0.054 0.000 1.089 72 F CA -2.739 55.105 58.000 -0.260 0.000 0.940 72 F CB 1.357 40.209 39.000 -0.248 0.000 1.273 72 F HN 0.319 nan 8.300 nan 0.000 0.450 73 P HA 0.260 nan 4.420 nan 0.000 0.281 73 P C -0.294 176.965 177.300 -0.070 0.000 1.249 73 P CA -0.122 62.813 63.100 -0.274 0.000 0.810 73 P CB 2.280 33.815 31.700 -0.275 0.000 1.008 74 T N -0.536 113.972 114.554 -0.078 0.000 3.182 74 T HA 0.259 4.609 4.350 0.000 0.000 0.244 74 T C 0.941 175.765 174.700 0.207 0.000 0.981 74 T CA 0.527 62.725 62.100 0.163 0.000 1.182 74 T CB -0.483 68.479 68.868 0.158 0.000 1.043 74 T HN 0.407 nan 8.240 nan 0.000 0.424 75 V N -1.113 118.844 119.914 0.070 0.000 3.167 75 V HA 0.774 4.894 4.120 0.000 0.000 0.310 75 V C -1.475 174.676 176.094 0.095 0.000 1.207 75 V CA -1.702 60.650 62.300 0.086 0.000 1.059 75 V CB 1.951 33.757 31.823 -0.028 0.000 1.079 75 V HN 0.419 nan 8.190 nan 0.000 0.446 76 I N 1.056 121.738 120.570 0.187 0.000 2.436 76 I HA 0.785 4.955 4.170 0.000 0.000 0.289 76 I C 0.539 176.825 176.117 0.281 0.000 1.010 76 I CA -0.184 61.252 61.300 0.226 0.000 1.098 76 I CB 1.624 39.752 38.000 0.214 0.000 1.266 76 I HN 1.029 nan 8.210 nan 0.000 0.434 77 G N 3.372 112.335 108.800 0.272 0.000 3.140 77 G HA2 0.847 4.807 3.960 0.000 0.000 0.271 77 G HA3 0.847 4.807 3.960 0.000 0.000 0.271 77 G C -1.021 173.465 174.900 -0.690 0.000 1.370 77 G CA -0.929 44.059 45.100 -0.187 0.000 1.014 77 G HN 0.741 nan 8.290 nan 0.000 0.541 78 G N -1.707 106.254 108.800 -1.398 0.000 2.667 78 G HA2 0.550 4.510 3.960 0.000 0.000 0.298 78 G HA3 0.550 4.510 3.960 0.000 0.000 0.298 78 G C -1.516 173.126 174.900 -0.431 0.000 1.377 78 G CA -0.389 44.031 45.100 -1.133 0.000 0.964 78 G HN 0.751 nan 8.290 nan 0.000 0.493 79 V N 1.345 121.318 119.914 0.098 0.000 2.407 79 V HA 0.626 4.746 4.120 0.000 0.000 0.278 79 V C 0.597 176.920 176.094 0.382 0.000 1.037 79 V CA -0.520 61.915 62.300 0.225 0.000 0.900 79 V CB 0.882 32.905 31.823 0.333 0.000 0.983 79 V HN 0.900 nan 8.190 nan 0.000 0.459 80 V N 3.819 123.891 119.914 0.263 0.000 3.113 80 V HA 0.660 4.780 4.120 0.000 0.000 0.316 80 V C -0.857 175.423 176.094 0.310 0.000 1.125 80 V CA -1.012 61.498 62.300 0.350 0.000 1.026 80 V CB 2.360 34.275 31.823 0.152 0.000 1.080 80 V HN 0.499 nan 8.190 nan 0.000 0.444 81 L N 2.809 124.250 121.223 0.364 0.000 2.277 81 L HA 0.697 5.038 4.340 0.000 0.000 0.284 81 L C 0.566 177.616 176.870 0.300 0.000 1.028 81 L CA -0.156 54.875 54.840 0.319 0.000 0.835 81 L CB 0.511 42.792 42.059 0.370 0.000 1.215 81 L HN 1.056 nan 8.230 nan 0.000 0.425 82 A N 4.527 127.486 122.820 0.232 0.000 2.331 82 A HA 0.664 4.984 4.320 0.000 0.000 0.283 82 A C -0.006 177.682 177.584 0.173 0.000 1.142 82 A CA -0.368 51.791 52.037 0.202 0.000 0.812 82 A CB 0.918 20.006 19.000 0.147 0.000 1.074 82 A HN 0.569 nan 8.150 nan 0.000 0.497 83 V N 0.392 120.377 119.914 0.117 0.000 2.962 83 V HA 0.709 4.829 4.120 0.000 0.000 0.313 83 V C -0.565 175.519 176.094 -0.016 0.000 1.099 83 V CA -1.071 61.265 62.300 0.060 0.000 0.971 83 V CB 2.228 34.018 31.823 -0.056 0.000 1.028 83 V HN 0.794 nan 8.190 nan 0.000 0.430 84 N N 2.643 121.327 118.700 -0.027 0.000 2.776 84 N HA 0.515 5.255 4.740 0.000 0.000 0.245 84 N C -1.373 174.058 175.510 -0.131 0.000 1.121 84 N CA -0.308 52.715 53.050 -0.045 0.000 0.852 84 N CB 0.549 39.050 38.487 0.024 0.000 1.142 84 N HN 0.851 nan 8.380 nan 0.000 0.514 85 I N 2.728 123.155 120.570 -0.239 0.000 2.447 85 I HA 0.359 4.529 4.170 0.000 0.000 0.287 85 I C -2.149 173.847 176.117 -0.202 0.000 1.023 85 I CA -2.277 58.819 61.300 -0.339 0.000 1.083 85 I CB 2.259 39.868 38.000 -0.650 0.000 1.245 85 I HN 0.142 nan 8.210 nan 0.000 0.434 86 P HA -0.020 nan 4.420 nan 0.000 0.255 86 P C 0.583 177.830 177.300 -0.087 0.000 1.161 86 P CA 0.794 63.845 63.100 -0.082 0.000 0.768 86 P CB 0.178 31.850 31.700 -0.048 0.000 0.746 87 G N 3.578 112.332 108.800 -0.075 0.000 2.353 87 G HA2 -0.177 3.783 3.960 0.000 0.000 0.294 87 G HA3 -0.177 3.783 3.960 0.000 0.000 0.294 87 G C -0.268 174.578 174.900 -0.089 0.000 1.077 87 G CA -0.561 44.497 45.100 -0.069 0.000 1.098 87 G HN 0.486 nan 8.290 nan 0.000 0.511 88 I N -0.217 120.288 120.570 -0.108 0.000 2.611 88 I HA 0.295 4.465 4.170 0.000 0.000 0.287 88 I C 0.206 176.247 176.117 -0.126 0.000 1.184 88 I CA -0.895 60.328 61.300 -0.127 0.000 1.054 88 I CB 1.597 39.485 38.000 -0.186 0.000 1.257 88 I HN 0.195 nan 8.210 nan 0.000 0.435 89 K N 2.633 122.962 120.400 -0.118 0.000 2.132 89 K HA 0.566 4.887 4.320 0.000 0.000 0.241 89 K C 0.342 176.824 176.600 -0.196 0.000 1.000 89 K CA -0.731 55.475 56.287 -0.135 0.000 0.911 89 K CB 1.116 33.550 32.500 -0.109 0.000 1.093 89 K HN 0.416 nan 8.250 nan 0.000 0.460 90 S N 0.326 115.854 115.700 -0.287 0.000 2.558 90 S HA 0.129 4.599 4.470 0.000 0.000 0.291 90 S C 1.258 175.598 174.600 -0.433 0.000 1.306 90 S CA 0.905 58.762 58.200 -0.571 0.000 1.056 90 S CB 0.294 62.939 63.200 -0.925 0.000 0.836 90 S HN 0.921 nan 8.310 nan 0.000 0.504 91 G N 2.420 110.981 108.800 -0.398 0.000 2.245 91 G HA2 -0.321 3.639 3.960 0.000 0.000 0.264 91 G HA3 -0.321 3.639 3.960 0.000 0.000 0.264 91 G C 0.692 175.559 174.900 -0.054 0.000 0.985 91 G CA 0.623 45.647 45.100 -0.127 0.000 0.625 91 G HN 0.718 nan 8.290 nan 0.000 0.536 92 E N -0.771 119.378 120.200 -0.085 0.000 2.208 92 E HA 0.161 4.511 4.350 0.000 0.000 0.193 92 E C 1.039 177.627 176.600 -0.021 0.000 0.988 92 E CA 0.580 56.950 56.400 -0.050 0.000 0.828 92 E CB 0.223 29.880 29.700 -0.070 0.000 0.763 92 E HN 0.478 nan 8.360 nan 0.000 0.478 93 L N 0.606 121.820 121.223 -0.016 0.000 2.325 93 L HA 0.276 4.617 4.340 0.000 0.000 0.278 93 L C -0.620 176.298 176.870 0.081 0.000 1.023 93 L CA -0.036 54.819 54.840 0.024 0.000 0.811 93 L CB 2.081 44.138 42.059 -0.003 0.000 1.249 93 L HN -0.266 nan 8.230 nan 0.000 0.431 94 T N 5.358 119.970 114.554 0.096 0.000 2.863 94 T HA 0.698 5.049 4.350 0.000 0.000 0.285 94 T C -0.793 173.983 174.700 0.127 0.000 1.009 94 T CA -0.428 61.740 62.100 0.113 0.000 0.989 94 T CB 1.239 70.158 68.868 0.086 0.000 1.004 94 T HN 0.424 nan 8.240 nan 0.000 0.455 95 L N 2.620 123.922 121.223 0.131 0.000 2.393 95 L HA 0.622 4.962 4.340 0.000 0.000 0.260 95 L C -0.844 176.076 176.870 0.083 0.000 1.002 95 L CA -1.208 53.710 54.840 0.130 0.000 0.818 95 L CB 2.359 44.529 42.059 0.186 0.000 1.369 95 L HN 0.679 nan 8.230 nan 0.000 0.412 96 D N 0.181 120.621 120.400 0.067 0.000 2.449 96 D HA 0.315 4.955 4.640 0.000 0.000 0.250 96 D C 0.908 177.231 176.300 0.037 0.000 1.050 96 D CA -0.381 53.642 54.000 0.038 0.000 1.024 96 D CB 1.346 42.158 40.800 0.020 0.000 1.218 96 D HN 0.505 nan 8.370 nan 0.000 0.566 97 G N -0.029 108.780 108.800 0.015 0.000 2.459 97 G HA2 -0.363 3.597 3.960 0.000 0.000 0.217 97 G HA3 -0.363 3.597 3.960 0.000 0.000 0.217 97 G C 1.378 176.199 174.900 -0.133 0.000 1.183 97 G CA 1.600 46.647 45.100 -0.087 0.000 0.776 97 G HN 0.595 nan 8.290 nan 0.000 0.552 98 K N 0.345 120.689 120.400 -0.093 0.000 2.001 98 K HA -0.112 4.208 4.320 0.000 0.000 0.214 98 K C 2.552 179.137 176.600 -0.026 0.000 1.050 98 K CA 2.376 58.623 56.287 -0.066 0.000 0.934 98 K CB -1.115 31.361 32.500 -0.040 0.000 0.718 98 K HN 0.260 nan 8.250 nan 0.000 0.443 99 T N 1.308 115.865 114.554 0.005 0.000 2.821 99 T HA -0.093 4.257 4.350 0.000 0.000 0.267 99 T C 1.606 176.342 174.700 0.060 0.000 1.046 99 T CA 1.159 63.279 62.100 0.034 0.000 1.139 99 T CB -0.300 68.598 68.868 0.051 0.000 0.871 99 T HN 0.202 nan 8.240 nan 0.000 0.454 100 L N 1.692 122.957 121.223 0.070 0.000 2.042 100 L HA 0.062 4.402 4.340 0.000 0.000 0.210 100 L C 2.512 179.442 176.870 0.100 0.000 1.076 100 L CA 2.037 56.957 54.840 0.134 0.000 0.749 100 L CB -1.214 40.921 42.059 0.127 0.000 0.893 100 L HN 0.275 nan 8.230 nan 0.000 0.432 101 G N -1.207 107.564 108.800 -0.048 0.000 2.418 101 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 101 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 101 G C 1.281 176.245 174.900 0.106 0.000 1.158 101 G CA 0.817 45.863 45.100 -0.090 0.000 0.771 101 G HN 0.441 nan 8.290 nan 0.000 0.545 102 D N 0.448 120.897 120.400 0.083 0.000 2.218 102 D HA -0.044 4.597 4.640 0.000 0.000 0.204 102 D C 2.475 178.830 176.300 0.092 0.000 0.976 102 D CA 0.351 54.406 54.000 0.092 0.000 0.853 102 D CB -0.022 40.806 40.800 0.046 0.000 0.939 102 D HN 0.372 nan 8.370 nan 0.000 0.481 103 I N -0.211 120.415 120.570 0.093 0.000 2.202 103 I HA -0.281 3.889 4.170 0.000 0.000 0.242 103 I C 1.952 178.086 176.117 0.029 0.000 1.091 103 I CA 0.946 62.259 61.300 0.022 0.000 1.368 103 I CB -0.145 37.871 38.000 0.028 0.000 1.058 103 I HN -0.033 nan 8.210 nan 0.000 0.410 104 Y N 0.303 120.686 120.300 0.139 0.000 2.439 104 Y HA -0.060 4.490 4.550 0.000 0.000 0.292 104 Y C 2.170 178.336 175.900 0.443 0.000 1.130 104 Y CA 0.895 59.168 58.100 0.289 0.000 1.254 104 Y CB -0.172 38.422 38.460 0.225 0.000 1.000 104 Y HN 0.105 nan 8.280 nan 0.000 0.554 105 L N -1.491 120.000 121.223 0.447 0.000 2.395 105 L HA 0.053 4.393 4.340 0.000 0.000 0.218 105 L C 1.881 178.855 176.870 0.175 0.000 1.130 105 L CA 0.987 56.038 54.840 0.353 0.000 0.826 105 L CB -0.440 41.782 42.059 0.273 0.000 0.941 105 L HN 0.419 nan 8.230 nan 0.000 0.451 106 G N -0.526 108.340 108.800 0.110 0.000 2.176 106 G HA2 -0.356 3.604 3.960 0.000 0.000 0.253 106 G HA3 -0.356 3.604 3.960 0.000 0.000 0.253 106 G C 0.982 175.887 174.900 0.009 0.000 0.979 106 G CA 0.731 45.850 45.100 0.032 0.000 0.641 106 G HN 0.361 nan 8.290 nan 0.000 0.530 107 T N -2.110 112.459 114.554 0.025 0.000 2.770 107 T HA 0.264 4.614 4.350 0.000 0.000 0.263 107 T C 1.197 175.887 174.700 -0.016 0.000 1.039 107 T CA 1.264 63.370 62.100 0.009 0.000 1.142 107 T CB 0.087 68.969 68.868 0.024 0.000 0.868 107 T HN 0.752 nan 8.240 nan 0.000 0.435 108 V N 2.664 122.560 119.914 -0.030 0.000 2.353 108 V HA 0.340 4.460 4.120 0.000 0.000 0.264 108 V C 0.669 176.685 176.094 -0.131 0.000 1.049 108 V CA -0.472 61.788 62.300 -0.067 0.000 0.896 108 V CB 0.985 32.773 31.823 -0.060 0.000 1.025 108 V HN 0.459 nan 8.190 nan 0.000 0.475 109 K N 3.142 123.464 120.400 -0.131 0.000 2.374 109 K HA 0.316 4.636 4.320 0.000 0.000 0.202 109 K C 0.102 176.569 176.600 -0.220 0.000 1.040 109 K CA -0.018 56.166 56.287 -0.171 0.000 1.085 109 K CB 0.708 33.146 32.500 -0.102 0.000 0.873 109 K HN 0.489 nan 8.250 nan 0.000 0.539 110 K N -0.468 119.812 120.400 -0.200 0.000 2.375 110 K HA 0.186 4.507 4.320 0.000 0.000 0.249 110 K C -0.427 176.076 176.600 -0.162 0.000 0.942 110 K CA -0.689 55.499 56.287 -0.165 0.000 0.806 110 K CB 1.370 33.847 32.500 -0.039 0.000 1.227 110 K HN -0.015 nan 8.250 nan 0.000 0.430 111 W N 1.532 122.844 121.300 0.021 0.000 2.465 111 W HA -0.131 4.529 4.660 0.000 0.000 0.268 111 W C 1.586 178.120 176.519 0.025 0.000 1.242 111 W CA 0.607 57.968 57.345 0.026 0.000 1.248 111 W CB 0.122 29.597 29.460 0.025 0.000 1.118 111 W HN 0.618 nan 8.180 nan 0.000 0.587 112 N N 0.093 118.920 118.700 0.211 0.000 2.276 112 N HA -0.063 4.677 4.740 0.000 0.000 0.212 112 N C -0.146 175.416 175.510 0.086 0.000 1.127 112 N CA 0.345 53.478 53.050 0.138 0.000 0.834 112 N CB -0.672 37.879 38.487 0.106 0.000 1.014 112 N HN 0.061 nan 8.380 nan 0.000 0.491 113 D N 1.666 122.107 120.400 0.068 0.000 2.443 113 D HA 0.037 4.678 4.640 0.000 0.000 0.239 113 D C -1.388 174.940 176.300 0.046 0.000 1.136 113 D CA -1.296 52.725 54.000 0.035 0.000 0.879 113 D CB 1.778 42.580 40.800 0.003 0.000 1.195 113 D HN -0.025 nan 8.370 nan 0.000 0.443 114 P HA -0.189 nan 4.420 nan 0.000 0.217 114 P C 0.861 178.184 177.300 0.037 0.000 1.151 114 P CA 1.986 65.106 63.100 0.033 0.000 0.849 114 P CB 0.128 31.842 31.700 0.023 0.000 0.787 115 A N -1.268 121.573 122.820 0.035 0.000 1.969 115 A HA -0.145 4.175 4.320 0.000 0.000 0.218 115 A C 2.158 179.776 177.584 0.057 0.000 1.169 115 A CA 1.330 53.390 52.037 0.038 0.000 0.635 115 A CB -1.389 17.629 19.000 0.030 0.000 0.810 115 A HN 0.149 nan 8.150 nan 0.000 0.445 116 I N -0.858 119.758 120.570 0.076 0.000 2.406 116 I HA -0.127 4.044 4.170 0.000 0.000 0.249 116 I C 2.243 178.421 176.117 0.101 0.000 1.122 116 I CA 0.558 61.927 61.300 0.114 0.000 1.431 116 I CB -0.196 37.909 38.000 0.175 0.000 1.087 116 I HN 0.115 nan 8.210 nan 0.000 0.424 117 V N 1.305 121.269 119.914 0.084 0.000 2.295 117 V HA -0.325 3.795 4.120 0.000 0.000 0.246 117 V C 2.542 178.667 176.094 0.053 0.000 1.049 117 V CA 2.005 64.345 62.300 0.067 0.000 1.024 117 V CB -0.675 31.181 31.823 0.056 0.000 0.648 117 V HN 0.413 nan 8.190 nan 0.000 0.447 118 K N -0.270 120.158 120.400 0.047 0.000 2.152 118 K HA -0.143 4.177 4.320 0.000 0.000 0.206 118 K C 1.942 178.566 176.600 0.040 0.000 1.048 118 K CA 1.474 57.784 56.287 0.038 0.000 0.933 118 K CB -0.150 32.369 32.500 0.032 0.000 0.721 118 K HN 0.414 nan 8.250 nan 0.000 0.447 119 L N 0.524 121.778 121.223 0.051 0.000 2.492 119 L HA 0.017 4.357 4.340 0.000 0.000 0.223 119 L C 0.300 177.203 176.870 0.055 0.000 1.132 119 L CA 0.282 55.154 54.840 0.054 0.000 0.850 119 L CB 0.120 42.220 42.059 0.067 0.000 0.966 119 L HN 0.133 nan 8.230 nan 0.000 0.454 120 N N 0.376 119.109 118.700 0.056 0.000 2.703 120 N HA 0.214 4.954 4.740 0.000 0.000 0.283 120 N C -2.571 172.962 175.510 0.038 0.000 1.851 120 N CA -0.840 52.239 53.050 0.049 0.000 0.826 120 N CB 1.078 39.601 38.487 0.059 0.000 1.239 120 N HN -0.014 nan 8.380 nan 0.000 0.495 121 P HA 0.098 nan 4.420 nan 0.000 0.271 121 P C 0.953 178.265 177.300 0.020 0.000 1.220 121 P CA 0.912 64.027 63.100 0.026 0.000 0.768 121 P CB 1.076 32.790 31.700 0.022 0.000 0.848 122 G N 1.632 110.443 108.800 0.018 0.000 2.241 122 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 122 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 122 G C -0.051 174.855 174.900 0.010 0.000 0.998 122 G CA 0.044 45.152 45.100 0.013 0.000 0.621 122 G HN 0.677 nan 8.290 nan 0.000 0.519 123 V N 1.247 121.169 119.914 0.013 0.000 2.546 123 V HA 0.675 4.796 4.120 0.000 0.000 0.284 123 V C 0.656 176.755 176.094 0.009 0.000 1.050 123 V CA -0.313 61.991 62.300 0.006 0.000 0.981 123 V CB 1.447 33.273 31.823 0.005 0.000 0.990 123 V HN 0.401 nan 8.190 nan 0.000 0.474 124 K N 7.141 127.540 120.400 -0.001 0.000 2.278 124 K HA 0.329 4.649 4.320 0.000 0.000 0.289 124 K C -0.919 175.683 176.600 0.003 0.000 1.080 124 K CA 0.337 56.626 56.287 0.003 0.000 0.934 124 K CB -0.437 32.060 32.500 -0.005 0.000 1.093 124 K HN 0.665 nan 8.250 nan 0.000 0.459 125 L N 7.396 128.636 121.223 0.028 0.000 2.275 125 L HA 0.474 4.814 4.340 0.000 0.000 0.288 125 L C -1.722 175.189 176.870 0.068 0.000 1.046 125 L CA -2.072 52.800 54.840 0.054 0.000 0.805 125 L CB 1.285 43.407 42.059 0.106 0.000 1.193 125 L HN 0.620 nan 8.230 nan 0.000 0.426 126 P HA 0.064 nan 4.420 nan 0.000 0.281 126 P C -0.968 176.409 177.300 0.128 0.000 1.249 126 P CA -0.481 62.667 63.100 0.081 0.000 0.810 126 P CB 1.180 32.913 31.700 0.055 0.000 1.008 127 D N 0.905 121.361 120.400 0.093 0.000 2.688 127 D HA 0.054 4.694 4.640 0.000 0.000 0.228 127 D C -0.140 176.220 176.300 0.100 0.000 1.116 127 D CA 0.216 54.268 54.000 0.087 0.000 1.023 127 D CB -0.344 40.490 40.800 0.056 0.000 1.100 127 D HN 0.231 nan 8.370 nan 0.000 0.487 128 Q N 1.815 121.710 119.800 0.158 0.000 2.372 128 Q HA 0.311 4.651 4.340 0.000 0.000 0.273 128 Q C -0.764 175.331 176.000 0.158 0.000 1.078 128 Q CA -0.913 54.996 55.803 0.177 0.000 0.806 128 Q CB 1.230 30.112 28.738 0.239 0.000 1.332 128 Q HN 0.256 nan 8.270 nan 0.000 0.435 129 N N 2.377 121.125 118.700 0.081 0.000 2.453 129 N HA 0.172 4.913 4.740 0.000 0.000 0.253 129 N C -0.552 174.915 175.510 -0.072 0.000 1.252 129 N CA 0.090 53.128 53.050 -0.020 0.000 0.917 129 N CB 0.677 39.157 38.487 -0.011 0.000 1.117 129 N HN 0.442 nan 8.380 nan 0.000 0.442 130 I N 1.651 122.045 120.570 -0.293 0.000 2.304 130 I HA 0.200 4.370 4.170 0.000 0.000 0.291 130 I C 0.079 176.090 176.117 -0.177 0.000 1.018 130 I CA -0.483 60.553 61.300 -0.441 0.000 1.260 130 I CB 1.040 38.550 38.000 -0.817 0.000 1.390 130 I HN 0.493 nan 8.210 nan 0.000 0.475 131 A N 7.562 130.370 122.820 -0.020 0.000 2.506 131 A HA 0.489 4.809 4.320 0.000 0.000 0.320 131 A C -0.068 177.473 177.584 -0.071 0.000 1.424 131 A CA -0.415 51.604 52.037 -0.030 0.000 1.044 131 A CB 0.004 19.024 19.000 0.033 0.000 1.140 131 A HN 0.495 nan 8.150 nan 0.000 0.538 132 V N 3.222 123.036 119.914 -0.165 0.000 2.637 132 V HA 0.245 4.365 4.120 0.000 0.000 0.296 132 V C 0.246 176.201 176.094 -0.233 0.000 1.046 132 V CA 0.026 62.170 62.300 -0.261 0.000 1.066 132 V CB 1.116 32.693 31.823 -0.411 0.000 0.968 132 V HN 0.554 nan 8.190 nan 0.000 0.483 133 V N 5.885 125.676 119.914 -0.204 0.000 2.588 133 V HA 0.779 4.899 4.120 0.000 0.000 0.304 133 V C -0.171 175.767 176.094 -0.259 0.000 1.042 133 V CA -0.829 61.300 62.300 -0.285 0.000 0.877 133 V CB 1.946 33.600 31.823 -0.282 0.000 0.996 133 V HN 1.099 nan 8.190 nan 0.000 0.425 134 R N 3.198 123.434 120.500 -0.441 0.000 2.885 134 R HA 0.727 5.067 4.340 0.000 0.000 0.260 134 R C -0.815 175.120 176.300 -0.608 0.000 1.107 134 R CA -1.054 54.682 56.100 -0.607 0.000 0.978 134 R CB 0.770 30.402 30.300 -1.113 0.000 1.227 134 R HN 0.360 nan 8.270 nan 0.000 0.473 135 R N -0.045 120.163 120.500 -0.485 0.000 2.390 135 R HA 0.411 4.752 4.340 0.000 0.000 0.291 135 R C 0.287 176.519 176.300 -0.112 0.000 1.070 135 R CA 0.230 56.203 56.100 -0.212 0.000 1.014 135 R CB 1.356 31.666 30.300 0.017 0.000 1.007 135 R HN 0.916 nan 8.270 nan 0.000 0.466 136 A N 2.721 125.506 122.820 -0.060 0.000 1.984 136 A HA -0.040 4.280 4.320 0.000 0.000 0.214 136 A C 0.493 178.125 177.584 0.080 0.000 1.173 136 A CA 0.633 52.674 52.037 0.006 0.000 0.673 136 A CB -0.023 18.979 19.000 0.003 0.000 0.830 136 A HN 0.768 nan 8.150 nan 0.000 0.453 137 D N -0.215 120.232 120.400 0.078 0.000 2.294 137 D HA 0.375 5.016 4.640 0.000 0.000 0.250 137 D C 0.463 176.848 176.300 0.143 0.000 1.058 137 D CA -0.092 53.966 54.000 0.097 0.000 0.950 137 D CB 0.775 41.616 40.800 0.068 0.000 1.158 137 D HN 0.060 nan 8.370 nan 0.000 0.453 138 G N -0.238 108.640 108.800 0.130 0.000 2.255 138 G HA2 0.319 4.279 3.960 0.000 0.000 0.267 138 G HA3 0.319 4.279 3.960 0.000 0.000 0.267 138 G C -0.088 174.906 174.900 0.156 0.000 1.177 138 G CA -0.138 45.050 45.100 0.146 0.000 1.027 138 G HN 0.424 nan 8.290 nan 0.000 0.437 139 S N 1.363 117.192 115.700 0.215 0.000 2.521 139 S HA 0.611 5.081 4.470 0.000 0.000 0.295 139 S C 1.344 176.105 174.600 0.268 0.000 1.098 139 S CA 0.028 58.366 58.200 0.230 0.000 0.999 139 S CB 1.712 65.071 63.200 0.264 0.000 1.034 139 S HN 0.715 nan 8.310 nan 0.000 0.483 140 G N 2.297 111.233 108.800 0.226 0.000 2.464 140 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 140 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 140 G C 1.059 176.141 174.900 0.304 0.000 1.138 140 G CA 1.076 46.315 45.100 0.231 0.000 0.793 140 G HN 0.716 nan 8.290 nan 0.000 0.539 141 T N 0.993 115.746 114.554 0.331 0.000 2.857 141 T HA -0.062 4.288 4.350 0.000 0.000 0.266 141 T C 2.803 177.768 174.700 0.442 0.000 1.048 141 T CA 1.365 63.716 62.100 0.419 0.000 1.139 141 T CB -0.154 68.985 68.868 0.452 0.000 0.874 141 T HN 0.234 nan 8.240 nan 0.000 0.455 142 S N 1.127 117.125 115.700 0.496 0.000 2.368 142 S HA -0.043 4.428 4.470 0.000 0.000 0.225 142 S C 1.619 176.433 174.600 0.356 0.000 1.030 142 S CA 0.842 59.348 58.200 0.511 0.000 0.999 142 S CB -0.469 63.114 63.200 0.639 0.000 0.844 142 S HN 0.531 nan 8.310 nan 0.000 0.459 143 F N 2.650 122.729 119.950 0.215 0.000 2.095 143 F HA -0.156 4.371 4.527 0.000 0.000 0.298 143 F C 2.095 177.961 175.800 0.111 0.000 1.104 143 F CA 1.217 59.298 58.000 0.134 0.000 1.232 143 F CB -0.698 38.364 39.000 0.102 0.000 0.987 143 F HN -0.028 nan 8.300 nan 0.000 0.475 144 V N 0.128 120.063 119.914 0.035 0.000 2.295 144 V HA -0.299 3.822 4.120 0.000 0.000 0.246 144 V C 2.249 178.308 176.094 -0.059 0.000 1.049 144 V CA 2.140 64.401 62.300 -0.065 0.000 1.024 144 V CB -1.099 30.808 31.823 0.139 0.000 0.648 144 V HN 0.451 nan 8.190 nan 0.000 0.447 145 F N 2.035 121.903 119.950 -0.137 0.000 2.102 145 F HA -0.237 4.291 4.527 0.000 0.000 0.298 145 F C 2.718 178.343 175.800 -0.292 0.000 1.105 145 F CA 2.262 60.106 58.000 -0.260 0.000 1.239 145 F CB -0.733 37.910 39.000 -0.596 0.000 0.991 145 F HN 0.321 nan 8.300 nan 0.000 0.474 146 T N -3.147 111.263 114.554 -0.240 0.000 2.904 146 T HA -0.108 4.242 4.350 0.000 0.000 0.267 146 T C 2.181 176.715 174.700 -0.277 0.000 1.059 146 T CA 1.309 63.247 62.100 -0.269 0.000 1.137 146 T CB -0.775 68.108 68.868 0.025 0.000 0.879 146 T HN 0.208 nan 8.240 nan 0.000 0.467 147 S N 0.723 116.216 115.700 -0.344 0.000 2.382 147 S HA -0.033 4.437 4.470 0.000 0.000 0.228 147 S C 1.574 176.013 174.600 -0.268 0.000 1.027 147 S CA 1.108 59.095 58.200 -0.354 0.000 0.991 147 S CB -0.590 62.269 63.200 -0.569 0.000 0.823 147 S HN 0.685 nan 8.310 nan 0.000 0.469 148 Y N 2.359 122.417 120.300 -0.403 0.000 2.133 148 Y HA -0.031 4.519 4.550 0.000 0.000 0.287 148 Y C 1.857 177.486 175.900 -0.453 0.000 1.134 148 Y CA 1.201 59.066 58.100 -0.391 0.000 1.133 148 Y CB -0.627 37.586 38.460 -0.412 0.000 0.987 148 Y HN 0.119 nan 8.280 nan 0.000 0.502 149 L N 0.043 120.751 121.223 -0.859 0.000 2.079 149 L HA -0.269 4.071 4.340 0.000 0.000 0.210 149 L C 2.752 179.271 176.870 -0.585 0.000 1.081 149 L CA 1.282 55.518 54.840 -1.007 0.000 0.752 149 L CB -1.087 40.033 42.059 -1.565 0.000 0.896 149 L HN 0.396 nan 8.230 nan 0.000 0.433 150 A N -0.032 122.605 122.820 -0.306 0.000 1.972 150 A HA -0.205 4.115 4.320 0.000 0.000 0.219 150 A C 2.318 179.798 177.584 -0.173 0.000 1.169 150 A CA 1.571 53.568 52.037 -0.067 0.000 0.635 150 A CB -0.272 18.712 19.000 -0.026 0.000 0.810 150 A HN 0.356 nan 8.150 nan 0.000 0.446 151 K N -0.458 119.768 120.400 -0.289 0.000 2.116 151 K HA -0.032 4.289 4.320 0.000 0.000 0.203 151 K C 1.583 178.005 176.600 -0.297 0.000 1.052 151 K CA 1.486 57.617 56.287 -0.260 0.000 0.952 151 K CB -0.117 32.233 32.500 -0.251 0.000 0.729 151 K HN 0.520 nan 8.250 nan 0.000 0.446 152 V N -1.871 117.763 119.914 -0.468 0.000 3.621 152 V HA 0.178 4.299 4.120 0.000 0.000 0.285 152 V C 0.125 176.057 176.094 -0.270 0.000 1.346 152 V CA -0.248 61.812 62.300 -0.400 0.000 1.104 152 V CB -0.172 31.295 31.823 -0.594 0.000 0.913 152 V HN 0.155 nan 8.190 nan 0.000 0.432 153 N N 0.535 119.101 118.700 -0.223 0.000 2.581 153 N HA 0.493 5.233 4.740 0.000 0.000 0.279 153 N C 0.746 176.243 175.510 -0.021 0.000 1.124 153 N CA 0.546 53.536 53.050 -0.100 0.000 0.833 153 N CB 2.205 40.644 38.487 -0.081 0.000 1.338 153 N HN 0.160 nan 8.380 nan 0.000 0.533 154 A N 2.788 125.590 122.820 -0.030 0.000 1.940 154 A HA -0.153 4.168 4.320 0.000 0.000 0.219 154 A C 1.778 179.361 177.584 -0.003 0.000 1.176 154 A CA 1.515 53.539 52.037 -0.022 0.000 0.631 154 A CB -0.306 18.675 19.000 -0.032 0.000 0.814 154 A HN 0.814 nan 8.150 nan 0.000 0.446 155 E N -1.126 119.084 120.200 0.017 0.000 2.077 155 E HA -0.205 4.145 4.350 0.000 0.000 0.193 155 E C 1.886 178.501 176.600 0.024 0.000 0.989 155 E CA 1.118 57.527 56.400 0.015 0.000 0.800 155 E CB -0.274 29.445 29.700 0.033 0.000 0.746 155 E HN 0.833 nan 8.360 nan 0.000 0.452 156 W N 2.150 123.393 121.300 -0.094 0.000 2.355 156 W HA -0.205 4.455 4.660 0.000 0.000 0.309 156 W C 2.047 178.487 176.519 -0.132 0.000 1.206 156 W CA 1.641 58.919 57.345 -0.111 0.000 1.284 156 W CB -0.307 29.068 29.460 -0.142 0.000 1.145 156 W HN -0.001 nan 8.180 nan 0.000 0.502 157 K N 0.612 121.056 120.400 0.072 0.000 2.032 157 K HA -0.242 4.078 4.320 0.000 0.000 0.209 157 K C 1.969 178.489 176.600 -0.133 0.000 1.048 157 K CA 2.297 58.567 56.287 -0.029 0.000 0.927 157 K CB -0.348 32.144 32.500 -0.013 0.000 0.712 157 K HN 0.158 nan 8.250 nan 0.000 0.441 158 E N 0.114 120.247 120.200 -0.113 0.000 2.047 158 E HA -0.196 4.154 4.350 0.000 0.000 0.191 158 E C 2.061 178.560 176.600 -0.169 0.000 0.987 158 E CA 1.201 57.530 56.400 -0.118 0.000 0.799 158 E CB 0.030 29.681 29.700 -0.082 0.000 0.752 158 E HN 0.260 nan 8.360 nan 0.000 0.449 159 K N 0.452 120.718 120.400 -0.222 0.000 2.186 159 K HA -0.032 4.288 4.320 0.000 0.000 0.202 159 K C 1.670 178.027 176.600 -0.405 0.000 1.052 159 K CA 0.753 56.881 56.287 -0.266 0.000 0.965 159 K CB 0.566 32.926 32.500 -0.233 0.000 0.746 159 K HN -0.028 nan 8.250 nan 0.000 0.457 160 V N -0.477 119.043 119.914 -0.658 0.000 3.219 160 V HA 0.251 4.372 4.120 0.000 0.000 0.240 160 V C 1.022 176.754 176.094 -0.604 0.000 1.222 160 V CA 0.399 62.196 62.300 -0.839 0.000 1.181 160 V CB 0.234 31.032 31.823 -1.707 0.000 0.941 160 V HN 0.624 nan 8.190 nan 0.000 0.471 161 G N 0.621 109.113 108.800 -0.514 0.000 2.562 161 G HA2 0.157 4.117 3.960 0.000 0.000 0.250 161 G HA3 0.157 4.117 3.960 0.000 0.000 0.250 161 G C -0.114 174.737 174.900 -0.082 0.000 1.269 161 G CA 0.125 45.095 45.100 -0.217 0.000 0.919 161 G HN 1.471 nan 8.290 nan 0.000 0.574 162 A N -1.344 121.452 122.820 -0.039 0.000 2.479 162 A HA 1.255 5.575 4.320 0.000 0.000 0.296 162 A C 0.551 178.166 177.584 0.051 0.000 1.121 162 A CA 0.714 52.751 52.037 -0.000 0.000 0.743 162 A CB 1.596 20.554 19.000 -0.071 0.000 1.323 162 A HN 2.940 nan 8.150 nan 0.000 0.415 163 G N -1.252 107.632 108.800 0.140 0.000 2.339 163 G HA2 0.413 4.373 3.960 0.000 0.000 0.302 163 G HA3 0.413 4.373 3.960 0.000 0.000 0.302 163 G C 0.272 175.372 174.900 0.333 0.000 1.425 163 G CA 0.261 45.527 45.100 0.276 0.000 0.899 163 G HN 0.965 nan 8.290 nan 0.000 0.619 164 S N -0.743 115.142 115.700 0.307 0.000 2.481 164 S HA 0.218 4.688 4.470 0.000 0.000 0.231 164 S C 1.177 175.942 174.600 0.275 0.000 0.996 164 S CA 1.629 60.001 58.200 0.286 0.000 0.942 164 S CB -0.202 63.098 63.200 0.167 0.000 0.768 164 S HN 1.578 nan 8.310 nan 0.000 0.520 165 T N -0.781 113.902 114.554 0.214 0.000 2.956 165 T HA 0.693 5.043 4.350 0.000 0.000 0.312 165 T C -0.722 174.025 174.700 0.078 0.000 1.151 165 T CA -0.770 61.461 62.100 0.218 0.000 1.024 165 T CB 1.806 70.778 68.868 0.175 0.000 1.140 165 T HN 0.114 nan 8.240 nan 0.000 0.473 166 V N -0.386 119.506 119.914 -0.037 0.000 3.202 166 V HA 0.716 4.836 4.120 0.000 0.000 0.306 166 V C -1.290 174.615 176.094 -0.315 0.000 1.283 166 V CA -1.398 60.732 62.300 -0.284 0.000 1.065 166 V CB 2.160 33.651 31.823 -0.553 0.000 1.079 166 V HN 0.878 nan 8.190 nan 0.000 0.448 167 N N 1.693 120.215 118.700 -0.296 0.000 2.521 167 N HA 0.299 5.039 4.740 0.000 0.000 0.236 167 N C -1.071 174.325 175.510 -0.191 0.000 1.067 167 N CA 0.059 53.022 53.050 -0.145 0.000 0.939 167 N CB 0.405 38.825 38.487 -0.111 0.000 1.201 167 N HN 0.789 nan 8.380 nan 0.000 0.511 168 W N 2.615 123.950 121.300 0.057 0.000 2.308 168 W HA 0.185 4.845 4.660 0.000 0.000 0.324 168 W C -0.934 175.624 176.519 0.066 0.000 1.387 168 W CA -1.373 56.045 57.345 0.121 0.000 1.250 168 W CB -0.023 29.562 29.460 0.209 0.000 1.257 168 W HN 0.479 nan 8.180 nan 0.000 0.554 169 P HA -0.107 nan 4.420 nan 0.000 0.218 169 P C 0.363 177.767 177.300 0.173 0.000 1.149 169 P CA 1.493 64.681 63.100 0.147 0.000 0.817 169 P CB 0.375 32.155 31.700 0.133 0.000 0.785 170 T N -2.998 111.707 114.554 0.253 0.000 2.733 170 T HA 0.561 4.911 4.350 0.000 0.000 0.312 170 T C -1.439 173.324 174.700 0.105 0.000 1.590 170 T CA 0.050 62.231 62.100 0.134 0.000 1.005 170 T CB 1.053 69.955 68.868 0.057 0.000 1.528 170 T HN 0.199 nan 8.240 nan 0.000 0.496 171 G N 1.066 109.855 108.800 -0.017 0.000 2.525 171 G HA2 0.322 4.282 3.960 0.000 0.000 0.685 171 G HA3 0.322 4.282 3.960 0.000 0.000 0.685 171 G C -1.859 172.937 174.900 -0.172 0.000 1.285 171 G CA -0.467 44.559 45.100 -0.122 0.000 0.849 171 G HN 1.006 nan 8.290 nan 0.000 0.653 172 L N 1.294 122.356 121.223 -0.269 0.000 2.350 172 L HA 0.758 5.098 4.340 0.000 0.000 0.275 172 L C 1.120 177.701 176.870 -0.482 0.000 1.099 172 L CA 0.571 55.195 54.840 -0.360 0.000 0.808 172 L CB 1.308 43.076 42.059 -0.485 0.000 1.149 172 L HN 1.266 nan 8.230 nan 0.000 0.442 173 G N 2.877 111.446 108.800 -0.385 0.000 2.322 173 G HA2 0.558 4.518 3.960 0.000 0.000 0.309 173 G HA3 0.558 4.518 3.960 0.000 0.000 0.309 173 G C -0.367 174.360 174.900 -0.288 0.000 1.121 173 G CA -0.125 44.780 45.100 -0.325 0.000 0.886 173 G HN 0.946 nan 8.290 nan 0.000 0.447 174 G N 1.103 109.754 108.800 -0.249 0.000 2.416 174 G HA2 0.524 4.485 3.960 0.000 0.000 0.329 174 G HA3 0.524 4.485 3.960 0.000 0.000 0.329 174 G C -0.473 174.452 174.900 0.041 0.000 1.173 174 G CA -0.806 44.348 45.100 0.089 0.000 0.929 174 G HN 0.635 nan 8.290 nan 0.000 0.475 175 K N 1.797 122.256 120.400 0.097 0.000 2.285 175 K HA 0.515 4.835 4.320 0.000 0.000 0.286 175 K C 0.790 177.388 176.600 -0.003 0.000 1.072 175 K CA 0.585 56.892 56.287 0.035 0.000 0.913 175 K CB 0.115 32.639 32.500 0.039 0.000 1.067 175 K HN 1.257 nan 8.250 nan 0.000 0.479 176 G N 3.421 112.205 108.800 -0.027 0.000 2.888 176 G HA2 -0.277 3.683 3.960 0.000 0.000 0.441 176 G HA3 -0.277 3.683 3.960 0.000 0.000 0.441 176 G C 0.351 175.145 174.900 -0.177 0.000 1.461 176 G CA -0.268 44.790 45.100 -0.069 0.000 0.897 176 G HN 0.786 nan 8.290 nan 0.000 0.547 177 N N 0.052 118.549 118.700 -0.339 0.000 2.223 177 N HA -0.110 4.630 4.740 0.000 0.000 0.185 177 N C 1.675 176.878 175.510 -0.513 0.000 1.016 177 N CA 1.623 54.286 53.050 -0.644 0.000 0.863 177 N CB -0.155 37.445 38.487 -1.478 0.000 0.983 177 N HN 0.583 nan 8.380 nan 0.000 0.429 178 D N 0.243 120.455 120.400 -0.313 0.000 2.117 178 D HA -0.085 4.556 4.640 0.000 0.000 0.197 178 D C 1.914 178.192 176.300 -0.036 0.000 0.987 178 D CA 1.035 55.008 54.000 -0.045 0.000 0.829 178 D CB -0.557 40.270 40.800 0.045 0.000 0.961 178 D HN 0.297 nan 8.370 nan 0.000 0.460 179 G N 0.959 109.736 108.800 -0.038 0.000 2.418 179 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 179 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 179 G C 1.830 176.819 174.900 0.149 0.000 1.158 179 G CA 0.325 45.441 45.100 0.027 0.000 0.771 179 G HN 0.260 nan 8.290 nan 0.000 0.545 180 I N 1.345 121.943 120.570 0.047 0.000 2.202 180 I HA -0.160 4.010 4.170 0.000 0.000 0.242 180 I C 3.306 179.464 176.117 0.068 0.000 1.091 180 I CA 0.935 62.259 61.300 0.039 0.000 1.368 180 I CB -0.340 37.528 38.000 -0.219 0.000 1.058 180 I HN 0.252 nan 8.210 nan 0.000 0.410 181 A N 0.907 123.731 122.820 0.008 0.000 2.032 181 A HA -0.204 4.116 4.320 0.000 0.000 0.221 181 A C 2.510 180.123 177.584 0.049 0.000 1.165 181 A CA 1.959 54.022 52.037 0.043 0.000 0.645 181 A CB -0.652 18.393 19.000 0.076 0.000 0.807 181 A HN 0.473 nan 8.150 nan 0.000 0.453 182 A N -0.875 121.960 122.820 0.025 0.000 1.855 182 A HA 0.067 4.387 4.320 0.000 0.000 0.215 182 A C 1.922 179.482 177.584 -0.040 0.000 1.191 182 A CA 1.421 53.422 52.037 -0.061 0.000 0.613 182 A CB -0.779 18.100 19.000 -0.201 0.000 0.829 182 A HN 0.467 nan 8.150 nan 0.000 0.442 183 F N -0.052 119.877 119.950 -0.036 0.000 2.171 183 F HA -0.138 4.389 4.527 0.000 0.000 0.300 183 F C 2.401 178.193 175.800 -0.012 0.000 1.090 183 F CA 1.336 59.319 58.000 -0.028 0.000 1.293 183 F CB -0.566 38.408 39.000 -0.043 0.000 1.013 183 F HN 0.023 nan 8.300 nan 0.000 0.486 184 V N -0.195 119.835 119.914 0.193 0.000 2.295 184 V HA -0.331 3.789 4.120 0.000 0.000 0.246 184 V C 2.395 178.538 176.094 0.082 0.000 1.049 184 V CA 2.156 64.528 62.300 0.120 0.000 1.024 184 V CB -0.741 31.138 31.823 0.095 0.000 0.648 184 V HN 0.359 nan 8.190 nan 0.000 0.447 185 Q N 0.492 120.327 119.800 0.058 0.000 2.181 185 Q HA -0.238 4.103 4.340 0.000 0.000 0.205 185 Q C 2.171 178.184 176.000 0.023 0.000 0.980 185 Q CA 1.988 57.809 55.803 0.030 0.000 0.862 185 Q CB 0.017 28.763 28.738 0.013 0.000 0.905 185 Q HN 0.793 nan 8.270 nan 0.000 0.429 186 R N -0.882 119.635 120.500 0.028 0.000 2.397 186 R HA 0.215 4.556 4.340 0.000 0.000 0.241 186 R C -0.467 175.862 176.300 0.048 0.000 0.914 186 R CA -0.235 55.878 56.100 0.021 0.000 1.071 186 R CB 0.344 30.638 30.300 -0.011 0.000 1.116 186 R HN 0.042 nan 8.270 nan 0.000 0.524 187 L N 2.225 123.495 121.223 0.079 0.000 2.318 187 L HA 0.594 4.934 4.340 0.000 0.000 0.277 187 L C -2.811 174.112 176.870 0.087 0.000 1.008 187 L CA -2.785 52.111 54.840 0.093 0.000 0.846 187 L CB 1.642 43.782 42.059 0.134 0.000 1.220 187 L HN -0.083 nan 8.230 nan 0.000 0.423 188 P HA 0.276 nan 4.420 nan 0.000 0.265 188 P C 0.662 178.038 177.300 0.126 0.000 1.193 188 P CA 0.831 63.974 63.100 0.071 0.000 0.765 188 P CB 0.762 32.494 31.700 0.053 0.000 0.823 189 G N 1.730 110.625 108.800 0.159 0.000 2.179 189 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 189 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 189 G C 0.362 175.568 174.900 0.509 0.000 0.977 189 G CA 0.312 45.652 45.100 0.400 0.000 0.641 189 G HN 0.784 nan 8.290 nan 0.000 0.533 190 S N -0.547 115.325 115.700 0.287 0.000 2.617 190 S HA 0.767 5.237 4.470 0.000 0.000 0.269 190 S C 0.059 174.855 174.600 0.327 0.000 1.292 190 S CA -0.067 58.278 58.200 0.242 0.000 1.010 190 S CB 2.474 65.759 63.200 0.141 0.000 0.944 190 S HN 1.365 nan 8.310 nan 0.000 0.536 191 I N 0.469 121.196 120.570 0.262 0.000 2.656 191 I HA 0.721 4.891 4.170 0.000 0.000 0.292 191 I C -0.525 175.708 176.117 0.193 0.000 1.144 191 I CA -0.350 61.134 61.300 0.307 0.000 1.038 191 I CB 1.678 39.940 38.000 0.437 0.000 1.244 191 I HN 0.986 nan 8.210 nan 0.000 0.420 192 G N 5.551 114.460 108.800 0.182 0.000 2.746 192 G HA2 0.464 4.425 3.960 0.000 0.000 0.297 192 G HA3 0.464 4.425 3.960 0.000 0.000 0.297 192 G C -1.946 172.963 174.900 0.016 0.000 1.426 192 G CA -0.591 44.546 45.100 0.061 0.000 0.989 192 G HN 0.671 nan 8.290 nan 0.000 0.520 193 Y N 0.521 120.708 120.300 -0.189 0.000 2.313 193 Y HA 0.751 5.301 4.550 0.000 0.000 0.332 193 Y C 0.093 175.884 175.900 -0.183 0.000 1.071 193 Y CA -1.493 56.416 58.100 -0.318 0.000 1.169 193 Y CB 1.475 39.338 38.460 -0.995 0.000 1.192 193 Y HN 0.698 nan 8.280 nan 0.000 0.487 194 V N 0.095 120.013 119.914 0.006 0.000 3.147 194 V HA 0.473 4.594 4.120 0.000 0.000 0.306 194 V C -0.590 175.529 176.094 0.042 0.000 1.209 194 V CA -1.252 61.029 62.300 -0.031 0.000 1.023 194 V CB 1.934 33.729 31.823 -0.045 0.000 1.059 194 V HN 0.857 nan 8.190 nan 0.000 0.435 195 E N 1.200 121.400 120.200 0.000 0.000 2.384 195 E HA 0.055 4.406 4.350 0.000 0.000 0.266 195 E C 0.449 177.003 176.600 -0.076 0.000 1.012 195 E CA 0.079 56.369 56.400 -0.182 0.000 0.901 195 E CB 0.706 30.133 29.700 -0.455 0.000 0.967 195 E HN 0.886 nan 8.360 nan 0.000 0.435 196 Y N 4.510 124.593 120.300 -0.362 0.000 2.096 196 Y HA -0.381 4.169 4.550 0.000 0.000 0.276 196 Y C 1.963 177.683 175.900 -0.299 0.000 1.209 196 Y CA 2.590 60.491 58.100 -0.333 0.000 1.137 196 Y CB -0.696 37.570 38.460 -0.324 0.000 0.956 196 Y HN 0.637 nan 8.280 nan 0.000 0.506 197 A N -0.974 121.556 122.820 -0.483 0.000 1.948 197 A HA -0.254 4.066 4.320 0.000 0.000 0.220 197 A C 2.042 179.352 177.584 -0.456 0.000 1.177 197 A CA 1.885 53.583 52.037 -0.564 0.000 0.636 197 A CB -1.466 17.200 19.000 -0.557 0.000 0.815 197 A HN 0.643 nan 8.150 nan 0.000 0.449 198 Y N -0.438 119.724 120.300 -0.230 0.000 2.421 198 Y HA 0.003 4.553 4.550 0.000 0.000 0.292 198 Y C 2.695 178.523 175.900 -0.120 0.000 1.136 198 Y CA 0.770 58.786 58.100 -0.139 0.000 1.255 198 Y CB -0.234 38.169 38.460 -0.096 0.000 0.991 198 Y HN 0.364 nan 8.280 nan 0.000 0.552 199 A N -0.112 122.692 122.820 -0.025 0.000 1.871 199 A HA -0.048 4.273 4.320 0.000 0.000 0.211 199 A C 2.224 179.763 177.584 -0.075 0.000 1.207 199 A CA 0.790 52.832 52.037 0.008 0.000 0.620 199 A CB -0.197 18.860 19.000 0.095 0.000 0.860 199 A HN 0.060 nan 8.150 nan 0.000 0.450 200 K N 0.011 120.233 120.400 -0.296 0.000 2.032 200 K HA -0.133 4.187 4.320 0.000 0.000 0.209 200 K C 1.979 178.461 176.600 -0.197 0.000 1.048 200 K CA 1.367 57.469 56.287 -0.310 0.000 0.927 200 K CB -0.382 31.738 32.500 -0.634 0.000 0.712 200 K HN 0.443 nan 8.250 nan 0.000 0.441 201 Q N 0.242 119.908 119.800 -0.224 0.000 2.364 201 Q HA -0.062 4.279 4.340 0.000 0.000 0.207 201 Q C 0.783 176.727 176.000 -0.094 0.000 0.970 201 Q CA 1.006 56.711 55.803 -0.163 0.000 0.888 201 Q CB -0.310 28.302 28.738 -0.210 0.000 0.951 201 Q HN 0.390 nan 8.270 nan 0.000 0.469 202 N N 0.329 118.989 118.700 -0.066 0.000 2.203 202 N HA 0.091 4.831 4.740 0.000 0.000 0.207 202 N C -0.823 174.678 175.510 -0.013 0.000 1.130 202 N CA -0.135 52.901 53.050 -0.023 0.000 0.861 202 N CB 0.291 38.785 38.487 0.012 0.000 1.005 202 N HN 0.201 nan 8.380 nan 0.000 0.507 203 N N 0.474 119.160 118.700 -0.022 0.000 2.740 203 N HA -0.172 4.568 4.740 0.000 0.000 0.248 203 N C -1.256 174.259 175.510 0.009 0.000 1.062 203 N CA 0.121 53.166 53.050 -0.009 0.000 0.704 203 N CB -0.995 37.483 38.487 -0.016 0.000 0.968 203 N HN 0.280 nan 8.380 nan 0.000 0.547 204 L N 0.331 121.576 121.223 0.037 0.000 2.325 204 L HA 0.672 5.012 4.340 0.000 0.000 0.279 204 L C 0.897 177.814 176.870 0.078 0.000 1.054 204 L CA -0.851 54.022 54.840 0.053 0.000 0.804 204 L CB 1.214 43.319 42.059 0.076 0.000 1.200 204 L HN 0.133 nan 8.230 nan 0.000 0.436 205 A N 2.687 125.516 122.820 0.014 0.000 2.425 205 A HA 0.472 4.793 4.320 0.000 0.000 0.249 205 A C -0.901 176.704 177.584 0.036 0.000 1.084 205 A CA -0.027 51.967 52.037 -0.071 0.000 0.781 205 A CB 0.045 18.978 19.000 -0.113 0.000 1.019 205 A HN 0.609 nan 8.150 nan 0.000 0.490 206 Y N -0.289 120.050 120.300 0.065 0.000 2.605 206 Y HA 0.771 5.322 4.550 0.000 0.000 0.343 206 Y C 0.309 176.279 175.900 0.116 0.000 1.036 206 Y CA -0.657 57.511 58.100 0.114 0.000 1.065 206 Y CB 0.681 39.237 38.460 0.160 0.000 1.288 206 Y HN 0.728 nan 8.280 nan 0.000 0.481 207 T N -1.009 113.768 114.554 0.371 0.000 2.912 207 T HA 0.569 4.919 4.350 0.000 0.000 0.280 207 T C -0.561 174.394 174.700 0.424 0.000 0.989 207 T CA -0.999 61.275 62.100 0.289 0.000 0.995 207 T CB 1.293 70.319 68.868 0.263 0.000 1.077 207 T HN 0.723 nan 8.240 nan 0.000 0.531 208 K N 0.278 120.861 120.400 0.306 0.000 2.090 208 K HA 0.725 5.046 4.320 0.000 0.000 0.249 208 K C -0.624 176.130 176.600 0.257 0.000 0.995 208 K CA -0.829 55.663 56.287 0.342 0.000 0.914 208 K CB 0.995 33.620 32.500 0.208 0.000 1.057 208 K HN 0.471 nan 8.250 nan 0.000 0.462 209 L N 1.148 122.455 121.223 0.140 0.000 2.359 209 L HA 0.472 4.812 4.340 0.000 0.000 0.256 209 L C -0.906 175.909 176.870 -0.091 0.000 1.026 209 L CA -1.319 53.471 54.840 -0.084 0.000 0.828 209 L CB 1.655 43.427 42.059 -0.479 0.000 1.406 209 L HN 0.398 nan 8.230 nan 0.000 0.413 210 I N 1.037 121.558 120.570 -0.082 0.000 2.342 210 I HA 0.177 4.347 4.170 0.000 0.000 0.291 210 I C 0.706 176.769 176.117 -0.090 0.000 1.010 210 I CA -0.034 61.237 61.300 -0.049 0.000 1.308 210 I CB 1.303 39.295 38.000 -0.012 0.000 1.400 210 I HN 0.668 nan 8.210 nan 0.000 0.488 211 S N 5.038 120.697 115.700 -0.069 0.000 2.606 211 S HA 0.316 4.786 4.470 0.000 0.000 0.257 211 S C 1.359 175.937 174.600 -0.037 0.000 1.327 211 S CA 0.012 58.169 58.200 -0.072 0.000 0.984 211 S CB 0.960 64.143 63.200 -0.028 0.000 0.941 211 S HN 0.708 nan 8.310 nan 0.000 0.576 212 A N 0.369 123.173 122.820 -0.027 0.000 2.019 212 A HA -0.061 4.259 4.320 0.000 0.000 0.219 212 A C 1.492 179.068 177.584 -0.012 0.000 1.164 212 A CA 1.546 53.575 52.037 -0.012 0.000 0.644 212 A CB -0.852 18.142 19.000 -0.009 0.000 0.805 212 A HN 0.831 nan 8.150 nan 0.000 0.449 213 D N -1.265 119.130 120.400 -0.008 0.000 2.349 213 D HA 0.254 4.894 4.640 0.000 0.000 0.224 213 D C 1.334 177.633 176.300 -0.002 0.000 1.029 213 D CA 1.072 55.070 54.000 -0.003 0.000 0.879 213 D CB 0.017 40.819 40.800 0.004 0.000 0.906 213 D HN 0.593 nan 8.370 nan 0.000 0.528 214 G N 0.929 109.726 108.800 -0.006 0.000 2.141 214 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 214 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 214 G C 0.175 175.078 174.900 0.004 0.000 0.982 214 G CA -0.119 44.979 45.100 -0.003 0.000 0.662 214 G HN 0.326 nan 8.290 nan 0.000 0.527 215 K N 1.166 121.570 120.400 0.007 0.000 2.207 215 K HA 0.551 4.872 4.320 0.000 0.000 0.255 215 K C -2.527 174.086 176.600 0.022 0.000 0.941 215 K CA -2.171 54.126 56.287 0.017 0.000 0.825 215 K CB 2.615 35.129 32.500 0.023 0.000 1.119 215 K HN 0.026 nan 8.250 nan 0.000 0.430 216 P HA 0.018 nan 4.420 nan 0.000 0.271 216 P C -0.653 176.693 177.300 0.077 0.000 1.220 216 P CA -0.284 62.846 63.100 0.051 0.000 0.768 216 P CB 0.865 32.598 31.700 0.055 0.000 0.848 217 V N 0.071 120.055 119.914 0.117 0.000 3.040 217 V HA 0.693 4.813 4.120 0.000 0.000 0.312 217 V C -0.290 176.002 176.094 0.330 0.000 1.115 217 V CA -0.891 61.521 62.300 0.188 0.000 0.998 217 V CB 1.955 33.898 31.823 0.200 0.000 1.042 217 V HN 0.429 nan 8.190 nan 0.000 0.433 218 S N 3.046 118.888 115.700 0.236 0.000 2.549 218 S HA 0.676 5.147 4.470 0.000 0.000 0.297 218 S C -2.775 171.704 174.600 -0.203 0.000 1.115 218 S CA -1.108 57.175 58.200 0.138 0.000 1.059 218 S CB 1.836 65.073 63.200 0.062 0.000 1.046 218 S HN 0.892 nan 8.310 nan 0.000 0.506 219 P HA 0.210 nan 4.420 nan 0.000 0.281 219 P C -0.590 175.768 177.300 -1.570 0.000 1.286 219 P CA -0.063 62.004 63.100 -1.723 0.000 0.772 219 P CB 0.361 30.683 31.700 -2.296 0.000 0.862 220 T N -0.966 112.648 114.554 -1.567 0.000 2.816 220 T HA 0.187 4.537 4.350 0.000 0.000 0.299 220 T C 0.934 174.934 174.700 -1.167 0.000 1.230 220 T CA -0.631 60.839 62.100 -1.050 0.000 1.007 220 T CB 1.582 70.180 68.868 -0.450 0.000 1.289 220 T HN 0.250 nan 8.240 nan 0.000 0.508 221 E N 0.286 120.186 120.200 -0.500 0.000 2.118 221 E HA -0.273 4.077 4.350 0.000 0.000 0.195 221 E C 1.435 177.952 176.600 -0.137 0.000 0.992 221 E CA 1.796 58.078 56.400 -0.196 0.000 0.804 221 E CB -0.430 29.263 29.700 -0.012 0.000 0.741 221 E HN 0.832 nan 8.360 nan 0.000 0.458 222 H N 0.285 119.225 119.070 -0.217 0.000 2.357 222 H HA -0.045 4.511 4.556 0.000 0.000 0.301 222 H C 2.153 177.421 175.328 -0.101 0.000 1.082 222 H CA 2.000 57.980 56.048 -0.114 0.000 1.342 222 H CB 0.198 29.905 29.762 -0.092 0.000 1.389 222 H HN 0.262 nan 8.280 nan 0.000 0.511 223 S N 0.164 115.727 115.700 -0.229 0.000 2.428 223 S HA -0.086 4.384 4.470 0.000 0.000 0.230 223 S C 1.937 176.561 174.600 0.041 0.000 1.014 223 S CA 0.634 58.758 58.200 -0.127 0.000 0.957 223 S CB -0.644 62.520 63.200 -0.061 0.000 0.784 223 S HN 0.193 nan 8.310 nan 0.000 0.499 224 F N 2.174 122.102 119.950 -0.037 0.000 2.128 224 F HA 0.198 4.725 4.527 0.000 0.000 0.295 224 F C 3.097 178.917 175.800 0.033 0.000 1.100 224 F CA 0.153 58.165 58.000 0.020 0.000 1.260 224 F CB -1.473 37.512 39.000 -0.026 0.000 1.009 224 F HN 0.316 nan 8.300 nan 0.000 0.476 225 S N -0.382 115.421 115.700 0.170 0.000 2.382 225 S HA -0.166 4.304 4.470 0.000 0.000 0.228 225 S C 2.266 176.885 174.600 0.032 0.000 1.027 225 S CA 1.592 59.849 58.200 0.095 0.000 0.991 225 S CB -0.468 62.754 63.200 0.037 0.000 0.823 225 S HN 0.299 nan 8.310 nan 0.000 0.469 226 S N 1.218 116.868 115.700 -0.084 0.000 2.442 226 S HA 0.024 4.494 4.470 0.000 0.000 0.236 226 S C 2.055 176.669 174.600 0.024 0.000 1.007 226 S CA 0.873 59.019 58.200 -0.090 0.000 0.965 226 S CB -0.475 62.604 63.200 -0.202 0.000 0.773 226 S HN 0.687 nan 8.310 nan 0.000 0.504 227 A N 1.041 123.911 122.820 0.085 0.000 2.015 227 A HA 0.248 4.569 4.320 0.000 0.000 0.219 227 A C 2.093 179.739 177.584 0.103 0.000 1.163 227 A CA 1.353 53.450 52.037 0.099 0.000 0.646 227 A CB -0.544 18.541 19.000 0.142 0.000 0.806 227 A HN 0.504 nan 8.150 nan 0.000 0.448 228 A N -0.803 122.108 122.820 0.151 0.000 2.275 228 A HA 0.209 4.529 4.320 0.000 0.000 0.212 228 A C 1.094 178.791 177.584 0.189 0.000 1.201 228 A CA 0.108 52.278 52.037 0.222 0.000 0.843 228 A CB -0.290 18.941 19.000 0.385 0.000 0.873 228 A HN 0.416 nan 8.150 nan 0.000 0.492 229 K N 0.371 120.839 120.400 0.114 0.000 2.472 229 K HA 0.243 4.563 4.320 0.000 0.000 0.280 229 K C 1.161 177.809 176.600 0.080 0.000 1.028 229 K CA 0.903 57.243 56.287 0.089 0.000 1.045 229 K CB -0.192 32.338 32.500 0.050 0.000 0.902 229 K HN 0.692 nan 8.250 nan 0.000 0.478 230 G N 2.287 111.142 108.800 0.091 0.000 2.189 230 G HA2 -0.256 3.704 3.960 0.000 0.000 0.267 230 G HA3 -0.256 3.704 3.960 0.000 0.000 0.267 230 G C 0.079 175.017 174.900 0.063 0.000 0.975 230 G CA 0.242 45.384 45.100 0.070 0.000 0.644 230 G HN 0.522 nan 8.290 nan 0.000 0.537 231 V N 1.199 121.164 119.914 0.085 0.000 2.614 231 V HA 0.411 4.531 4.120 0.000 0.000 0.291 231 V C 0.411 176.519 176.094 0.024 0.000 1.049 231 V CA 0.031 62.315 62.300 -0.027 0.000 1.038 231 V CB 1.694 33.425 31.823 -0.154 0.000 0.980 231 V HN 0.375 nan 8.190 nan 0.000 0.481 232 D N 3.661 124.021 120.400 -0.068 0.000 2.317 232 D HA 0.247 4.887 4.640 0.000 0.000 0.234 232 D C -0.145 176.145 176.300 -0.017 0.000 1.112 232 D CA -0.427 53.597 54.000 0.041 0.000 0.840 232 D CB 0.953 41.761 40.800 0.013 0.000 1.078 232 D HN 0.483 nan 8.370 nan 0.000 0.486 233 W N 2.136 123.458 121.300 0.036 0.000 3.127 233 W HA 0.111 4.772 4.660 0.000 0.000 0.344 233 W C 2.219 178.698 176.519 -0.066 0.000 1.151 233 W CA -0.025 57.348 57.345 0.046 0.000 1.765 233 W CB -0.443 29.122 29.460 0.176 0.000 1.085 233 W HN 0.463 nan 8.180 nan 0.000 0.596 234 S N 0.360 116.142 115.700 0.135 0.000 2.399 234 S HA -0.177 4.293 4.470 0.000 0.000 0.231 234 S C 1.575 176.134 174.600 -0.069 0.000 1.022 234 S CA 1.155 59.366 58.200 0.018 0.000 0.983 234 S CB -0.195 63.023 63.200 0.029 0.000 0.803 234 S HN 0.336 nan 8.310 nan 0.000 0.480 235 K N 0.322 120.685 120.400 -0.061 0.000 2.284 235 K HA 0.274 4.594 4.320 0.000 0.000 0.198 235 K C 0.391 176.917 176.600 -0.124 0.000 1.048 235 K CA 0.476 56.714 56.287 -0.082 0.000 0.987 235 K CB 0.361 32.829 32.500 -0.053 0.000 0.800 235 K HN 0.341 nan 8.250 nan 0.000 0.486 236 S N -0.826 114.791 115.700 -0.139 0.000 2.560 236 S HA 0.245 4.715 4.470 0.000 0.000 0.283 236 S C -0.625 173.977 174.600 0.004 0.000 1.141 236 S CA -0.720 57.399 58.200 -0.135 0.000 0.902 236 S CB 0.349 63.513 63.200 -0.060 0.000 1.104 236 S HN 0.041 nan 8.310 nan 0.000 0.454 237 F N 2.416 122.504 119.950 0.229 0.000 2.710 237 F HA 0.327 4.854 4.527 0.000 0.000 0.298 237 F C 2.021 178.116 175.800 0.491 0.000 1.137 237 F CA 0.610 58.888 58.000 0.462 0.000 1.444 237 F CB -0.222 39.015 39.000 0.395 0.000 1.111 237 F HN 0.702 nan 8.300 nan 0.000 0.580 238 A N 0.912 123.926 122.820 0.322 0.000 3.077 238 A HA 0.158 4.478 4.320 0.000 0.000 0.255 238 A C 0.402 178.066 177.584 0.133 0.000 1.728 238 A CA -0.251 51.888 52.037 0.170 0.000 1.383 238 A CB -0.909 18.039 19.000 -0.086 0.000 1.097 238 A HN 0.010 nan 8.150 nan 0.000 0.634 239 Q N 0.895 120.751 119.800 0.094 0.000 2.261 239 Q HA 0.169 4.509 4.340 0.000 0.000 0.252 239 Q C -0.725 175.238 176.000 -0.062 0.000 0.915 239 Q CA -0.190 55.492 55.803 -0.202 0.000 0.915 239 Q CB 1.488 29.709 28.738 -0.862 0.000 1.204 239 Q HN 0.608 nan 8.270 nan 0.000 0.421 240 D N 2.501 122.866 120.400 -0.058 0.000 2.295 240 D HA 0.146 4.786 4.640 0.000 0.000 0.248 240 D C -0.098 176.181 176.300 -0.035 0.000 1.154 240 D CA -0.143 53.859 54.000 0.004 0.000 0.857 240 D CB 0.535 41.337 40.800 0.002 0.000 1.117 240 D HN 0.435 nan 8.370 nan 0.000 0.468 241 L N 3.279 124.509 121.223 0.011 0.000 2.965 241 L HA 0.172 4.512 4.340 0.000 0.000 0.254 241 L C 0.745 177.633 176.870 0.029 0.000 1.220 241 L CA -0.304 54.549 54.840 0.022 0.000 1.023 241 L CB 0.022 42.128 42.059 0.078 0.000 1.355 241 L HN 0.415 nan 8.230 nan 0.000 0.545 242 T N -3.649 110.912 114.554 0.012 0.000 2.889 242 T HA 0.224 4.574 4.350 0.000 0.000 0.291 242 T C 0.738 175.456 174.700 0.029 0.000 0.995 242 T CA -0.449 61.658 62.100 0.013 0.000 1.092 242 T CB 1.328 70.212 68.868 0.027 0.000 0.954 242 T HN 0.183 nan 8.240 nan 0.000 0.506 243 N N 1.737 120.462 118.700 0.042 0.000 2.705 243 N HA -0.165 4.576 4.740 0.000 0.000 0.255 243 N C -0.537 174.978 175.510 0.009 0.000 1.008 243 N CA 0.537 53.621 53.050 0.057 0.000 0.742 243 N CB -0.684 37.872 38.487 0.116 0.000 0.906 243 N HN 0.660 nan 8.380 nan 0.000 0.541 244 Q N 0.399 120.199 119.800 -0.001 0.000 2.259 244 Q HA 0.282 4.622 4.340 0.000 0.000 0.246 244 Q C 0.545 176.545 176.000 0.000 0.000 0.920 244 Q CA -0.089 55.713 55.803 -0.000 0.000 0.895 244 Q CB 0.922 29.666 28.738 0.009 0.000 1.220 244 Q HN 0.288 nan 8.270 nan 0.000 0.439 245 K N 0.059 120.459 120.400 -0.001 0.000 2.138 245 K HA 0.598 4.918 4.320 0.000 0.000 0.251 245 K C 0.155 176.761 176.600 0.010 0.000 1.015 245 K CA 0.065 56.353 56.287 0.002 0.000 0.917 245 K CB 0.641 33.141 32.500 -0.001 0.000 1.021 245 K HN 0.844 nan 8.250 nan 0.000 0.485 246 G N 1.234 110.042 108.800 0.013 0.000 2.428 246 G HA2 -0.109 3.851 3.960 0.000 0.000 0.681 246 G HA3 -0.109 3.851 3.960 0.000 0.000 0.681 246 G C -1.507 173.410 174.900 0.029 0.000 1.340 246 G CA -1.001 44.112 45.100 0.021 0.000 0.915 246 G HN 0.535 nan 8.290 nan 0.000 0.645 247 D N 1.057 121.480 120.400 0.039 0.000 2.382 247 D HA 0.362 5.002 4.640 0.000 0.000 0.245 247 D C 0.534 176.878 176.300 0.073 0.000 1.120 247 D CA 0.920 54.952 54.000 0.054 0.000 0.890 247 D CB 0.696 41.533 40.800 0.061 0.000 1.201 247 D HN 0.544 nan 8.370 nan 0.000 0.433 248 D N 0.175 120.628 120.400 0.087 0.000 2.811 248 D HA -0.163 4.477 4.640 0.000 0.000 0.231 248 D C -0.437 175.915 176.300 0.086 0.000 1.157 248 D CA 0.439 54.510 54.000 0.118 0.000 0.716 248 D CB -1.285 39.653 40.800 0.229 0.000 1.077 248 D HN 0.061 nan 8.370 nan 0.000 0.428 249 V N 1.415 121.372 119.914 0.071 0.000 2.364 249 V HA 0.128 4.248 4.120 0.000 0.000 0.272 249 V C 0.619 176.785 176.094 0.120 0.000 1.036 249 V CA -0.899 61.448 62.300 0.079 0.000 0.880 249 V CB 1.425 33.274 31.823 0.043 0.000 0.991 249 V HN 0.225 nan 8.190 nan 0.000 0.460 250 W N 9.133 130.439 121.300 0.009 0.000 2.381 250 W HA 0.155 4.815 4.660 0.000 0.000 0.321 250 W C -1.448 175.066 176.519 -0.008 0.000 1.407 250 W CA -1.838 55.522 57.345 0.025 0.000 1.274 250 W CB 1.662 31.215 29.460 0.154 0.000 1.310 250 W HN 0.527 nan 8.180 nan 0.000 0.551 251 P HA -0.178 nan 4.420 nan 0.000 0.219 251 P C 0.532 177.402 177.300 -0.716 0.000 1.146 251 P CA 1.541 64.268 63.100 -0.622 0.000 0.808 251 P CB 0.368 31.657 31.700 -0.685 0.000 0.779 252 I N 0.162 120.227 120.570 -0.842 0.000 2.661 252 I HA 0.207 4.377 4.170 0.000 0.000 0.292 252 I C -0.060 176.140 176.117 0.139 0.000 1.189 252 I CA -0.269 60.808 61.300 -0.372 0.000 1.123 252 I CB 0.336 38.142 38.000 -0.323 0.000 1.709 252 I HN -0.242 nan 8.210 nan 0.000 0.566 253 T N 1.422 116.059 114.554 0.137 0.000 2.925 253 T HA 0.606 4.956 4.350 0.000 0.000 0.285 253 T C -0.224 174.557 174.700 0.134 0.000 1.021 253 T CA -0.624 61.588 62.100 0.187 0.000 1.042 253 T CB 2.294 71.313 68.868 0.253 0.000 1.037 253 T HN 0.394 nan 8.240 nan 0.000 0.481 254 S N 0.228 116.017 115.700 0.148 0.000 2.552 254 S HA 0.566 5.036 4.470 0.000 0.000 0.272 254 S C -0.503 174.134 174.600 0.061 0.000 1.150 254 S CA -0.661 57.596 58.200 0.096 0.000 0.849 254 S CB 1.846 65.062 63.200 0.027 0.000 1.113 254 S HN 0.761 nan 8.310 nan 0.000 0.458 255 T N 0.930 115.478 114.554 -0.010 0.000 2.867 255 T HA 0.765 5.116 4.350 0.000 0.000 0.286 255 T C -0.325 174.113 174.700 -0.437 0.000 1.022 255 T CA 0.075 62.100 62.100 -0.125 0.000 0.933 255 T CB 1.392 70.215 68.868 -0.075 0.000 1.280 255 T HN 0.800 nan 8.240 nan 0.000 0.566 256 T N 0.325 114.517 114.554 -0.603 0.000 2.894 256 T HA 0.655 5.005 4.350 0.000 0.000 0.309 256 T C -1.875 172.395 174.700 -0.715 0.000 1.208 256 T CA -0.629 61.118 62.100 -0.588 0.000 1.016 256 T CB 0.481 69.149 68.868 -0.334 0.000 1.192 256 T HN 0.383 nan 8.240 nan 0.000 0.491 257 F N 2.840 122.718 119.950 -0.119 0.000 2.556 257 F HA 0.748 5.275 4.527 0.000 0.000 0.327 257 F C 0.125 175.731 175.800 -0.323 0.000 1.059 257 F CA -1.275 56.580 58.000 -0.241 0.000 0.953 257 F CB 1.149 40.025 39.000 -0.207 0.000 1.227 257 F HN 0.261 nan 8.300 nan 0.000 0.478 258 I N 2.775 123.039 120.570 -0.511 0.000 2.530 258 I HA 0.424 4.594 4.170 0.000 0.000 0.297 258 I C -0.685 175.175 176.117 -0.428 0.000 1.011 258 I CA -0.765 60.160 61.300 -0.625 0.000 1.107 258 I CB 1.736 38.851 38.000 -1.475 0.000 1.285 258 I HN 0.429 nan 8.210 nan 0.000 0.436 259 L N 6.393 127.559 121.223 -0.094 0.000 2.325 259 L HA 0.675 5.015 4.340 0.000 0.000 0.281 259 L C -0.402 176.528 176.870 0.099 0.000 1.004 259 L CA -0.836 53.997 54.840 -0.011 0.000 0.823 259 L CB 1.871 43.913 42.059 -0.028 0.000 1.236 259 L HN 0.385 nan 8.230 nan 0.000 0.415 260 V N -1.665 118.350 119.914 0.168 0.000 2.962 260 V HA 0.530 4.650 4.120 0.000 0.000 0.313 260 V C -0.297 175.872 176.094 0.124 0.000 1.099 260 V CA -0.916 61.500 62.300 0.194 0.000 0.971 260 V CB 1.856 33.872 31.823 0.322 0.000 1.028 260 V HN 0.564 nan 8.190 nan 0.000 0.430 261 H N 1.881 121.069 119.070 0.195 0.000 2.732 261 H HA 0.305 4.861 4.556 0.000 0.000 0.351 261 H C 0.652 176.076 175.328 0.160 0.000 1.090 261 H CA 0.279 56.422 56.048 0.159 0.000 1.431 261 H CB 1.769 31.600 29.762 0.116 0.000 1.447 261 H HN 0.731 nan 8.280 nan 0.000 0.582 262 K N 1.824 122.385 120.400 0.268 0.000 2.148 262 K HA -0.055 4.266 4.320 0.000 0.000 0.204 262 K C 0.039 176.723 176.600 0.140 0.000 1.050 262 K CA 1.027 57.426 56.287 0.187 0.000 0.942 262 K CB 0.287 32.888 32.500 0.169 0.000 0.724 262 K HN 0.590 nan 8.250 nan 0.000 0.446 263 E N 1.936 122.227 120.200 0.152 0.000 2.073 263 E HA 0.110 4.461 4.350 0.000 0.000 0.269 263 E C -0.761 175.896 176.600 0.095 0.000 0.917 263 E CA -0.333 56.125 56.400 0.097 0.000 0.757 263 E CB 1.153 30.894 29.700 0.068 0.000 1.111 263 E HN 0.016 nan 8.360 nan 0.000 0.410 264 Q N 3.404 123.255 119.800 0.086 0.000 2.389 264 Q HA 0.081 4.421 4.340 0.000 0.000 0.244 264 Q C 0.690 176.717 176.000 0.045 0.000 1.056 264 Q CA -0.170 55.682 55.803 0.081 0.000 0.908 264 Q CB 0.928 29.716 28.738 0.082 0.000 1.273 264 Q HN 0.328 nan 8.270 nan 0.000 0.471 265 K N 1.473 121.887 120.400 0.023 0.000 2.103 265 K HA -0.150 4.170 4.320 0.000 0.000 0.207 265 K C 0.642 177.254 176.600 0.020 0.000 1.048 265 K CA 0.931 57.223 56.287 0.008 0.000 0.930 265 K CB 0.021 32.512 32.500 -0.015 0.000 0.716 265 K HN 0.515 nan 8.250 nan 0.000 0.444 266 N N 0.164 118.884 118.700 0.032 0.000 2.699 266 N HA 0.243 4.983 4.740 0.000 0.000 0.232 266 N C 0.531 176.068 175.510 0.044 0.000 1.027 266 N CA -0.161 52.910 53.050 0.035 0.000 0.920 266 N CB 0.875 39.385 38.487 0.038 0.000 1.148 266 N HN 0.007 nan 8.380 nan 0.000 0.509 267 A N 3.063 125.906 122.820 0.037 0.000 1.940 267 A HA -0.175 4.145 4.320 0.000 0.000 0.219 267 A C 2.210 179.818 177.584 0.040 0.000 1.176 267 A CA 1.947 54.008 52.037 0.039 0.000 0.631 267 A CB -0.692 18.327 19.000 0.031 0.000 0.814 267 A HN 0.722 nan 8.150 nan 0.000 0.446 268 A N 0.182 123.023 122.820 0.035 0.000 1.858 268 A HA -0.226 4.095 4.320 0.000 0.000 0.216 268 A C 1.950 179.561 177.584 0.044 0.000 1.190 268 A CA 2.077 54.135 52.037 0.034 0.000 0.617 268 A CB -0.744 18.272 19.000 0.026 0.000 0.827 268 A HN 0.547 nan 8.150 nan 0.000 0.443 269 N N 0.062 118.793 118.700 0.051 0.000 2.069 269 N HA -0.088 4.652 4.740 0.000 0.000 0.191 269 N C 1.819 177.378 175.510 0.082 0.000 1.031 269 N CA 1.635 54.726 53.050 0.069 0.000 0.852 269 N CB -0.759 37.774 38.487 0.077 0.000 1.018 269 N HN 0.451 nan 8.380 nan 0.000 0.423 270 G N -0.542 108.305 108.800 0.078 0.000 2.440 270 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 270 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 270 G C 1.566 176.482 174.900 0.028 0.000 1.154 270 G CA 1.556 46.699 45.100 0.071 0.000 0.767 270 G HN 0.287 nan 8.290 nan 0.000 0.552 271 T N 0.983 115.559 114.554 0.037 0.000 2.746 271 T HA -0.067 4.284 4.350 0.000 0.000 0.267 271 T C 2.226 176.954 174.700 0.047 0.000 1.039 271 T CA 1.396 63.522 62.100 0.044 0.000 1.142 271 T CB -0.120 68.780 68.868 0.054 0.000 0.866 271 T HN 0.228 nan 8.240 nan 0.000 0.444 272 E N 0.708 120.942 120.200 0.057 0.000 2.204 272 E HA -0.019 4.331 4.350 0.000 0.000 0.194 272 E C 2.429 179.064 176.600 0.058 0.000 0.989 272 E CA 0.431 56.878 56.400 0.078 0.000 0.824 272 E CB -0.438 29.308 29.700 0.076 0.000 0.756 272 E HN 0.323 nan 8.360 nan 0.000 0.477 273 V N 1.494 121.432 119.914 0.041 0.000 2.307 273 V HA -0.218 3.902 4.120 0.000 0.000 0.245 273 V C 2.455 178.528 176.094 -0.035 0.000 1.045 273 V CA 1.287 63.605 62.300 0.030 0.000 1.024 273 V CB -0.458 31.438 31.823 0.123 0.000 0.651 273 V HN 0.209 nan 8.190 nan 0.000 0.449 274 L N -0.623 120.483 121.223 -0.195 0.000 2.093 274 L HA -0.171 4.170 4.340 0.000 0.000 0.208 274 L C 2.515 179.174 176.870 -0.350 0.000 1.085 274 L CA 1.540 56.011 54.840 -0.615 0.000 0.755 274 L CB -0.644 40.801 42.059 -1.022 0.000 0.904 274 L HN 0.277 nan 8.230 nan 0.000 0.435 275 K N -0.457 119.913 120.400 -0.050 0.000 2.147 275 K HA -0.194 4.126 4.320 0.000 0.000 0.205 275 K C 2.006 178.603 176.600 -0.005 0.000 1.049 275 K CA 1.336 57.692 56.287 0.116 0.000 0.936 275 K CB -0.203 32.422 32.500 0.208 0.000 0.722 275 K HN 0.096 nan 8.250 nan 0.000 0.446 276 F N 0.685 120.406 119.950 -0.381 0.000 2.084 276 F HA -0.145 4.383 4.527 0.000 0.000 0.296 276 F C 1.580 176.953 175.800 -0.711 0.000 1.111 276 F CA 1.360 58.828 58.000 -0.885 0.000 1.224 276 F CB -0.356 38.068 39.000 -0.960 0.000 0.991 276 F HN -0.128 nan 8.300 nan 0.000 0.471 277 F N 0.646 120.283 119.950 -0.522 0.000 2.293 277 F HA -0.078 4.450 4.527 0.000 0.000 0.300 277 F C 2.276 177.775 175.800 -0.502 0.000 1.086 277 F CA 1.490 59.136 58.000 -0.590 0.000 1.375 277 F CB -0.998 37.897 39.000 -0.174 0.000 1.045 277 F HN 0.061 nan 8.300 nan 0.000 0.516 278 D N -1.068 119.345 120.400 0.021 0.000 2.149 278 D HA -0.238 4.402 4.640 0.000 0.000 0.201 278 D C 2.062 178.382 176.300 0.033 0.000 0.972 278 D CA 0.950 55.110 54.000 0.267 0.000 0.835 278 D CB -0.326 40.748 40.800 0.458 0.000 0.966 278 D HN 0.345 nan 8.370 nan 0.000 0.476 279 W N 0.963 122.097 121.300 -0.276 0.000 2.388 279 W HA 0.016 4.676 4.660 0.000 0.000 0.294 279 W C 2.188 178.350 176.519 -0.596 0.000 1.212 279 W CA 1.947 59.134 57.345 -0.262 0.000 1.271 279 W CB -0.478 28.799 29.460 -0.305 0.000 1.126 279 W HN 0.008 nan 8.180 nan 0.000 0.535 280 G N -0.390 107.916 108.800 -0.823 0.000 2.446 280 G HA2 -0.353 3.607 3.960 0.000 0.000 0.217 280 G HA3 -0.353 3.607 3.960 0.000 0.000 0.217 280 G C 1.141 175.401 174.900 -1.067 0.000 1.168 280 G CA 1.366 45.422 45.100 -1.740 0.000 0.771 280 G HN 0.335 nan 8.290 nan 0.000 0.551 281 Y N 1.259 121.261 120.300 -0.497 0.000 2.200 281 Y HA -0.026 4.524 4.550 0.000 0.000 0.290 281 Y C 3.282 178.949 175.900 -0.388 0.000 1.137 281 Y CA 1.376 59.292 58.100 -0.307 0.000 1.163 281 Y CB -0.975 37.371 38.460 -0.189 0.000 0.988 281 Y HN 0.129 nan 8.280 nan 0.000 0.518 282 T N -1.552 112.806 114.554 -0.326 0.000 2.809 282 T HA -0.109 4.241 4.350 0.000 0.000 0.260 282 T C 0.939 175.109 174.700 -0.884 0.000 1.039 282 T CA 1.910 63.670 62.100 -0.567 0.000 1.141 282 T CB -0.294 68.201 68.868 -0.622 0.000 0.869 282 T HN 0.463 nan 8.240 nan 0.000 0.437 283 H N -0.903 117.653 119.070 -0.857 0.000 2.893 283 H HA 0.429 4.985 4.556 0.000 0.000 0.270 283 H C 1.928 176.613 175.328 -1.072 0.000 1.095 283 H CA -0.042 55.424 56.048 -0.969 0.000 1.186 283 H CB 0.450 29.478 29.762 -1.222 0.000 1.562 283 H HN 0.344 nan 8.280 nan 0.000 0.536 284 G N 0.262 108.423 108.800 -1.064 0.000 3.189 284 G HA2 0.176 4.136 3.960 0.000 0.000 0.225 284 G HA3 0.176 4.136 3.960 0.000 0.000 0.225 284 G C 1.582 176.490 174.900 0.014 0.000 1.159 284 G CA 0.502 45.172 45.100 -0.717 0.000 0.763 284 G HN 0.401 nan 8.290 nan 0.000 0.549 285 A N 1.323 124.107 122.820 -0.059 0.000 1.865 285 A HA -0.051 4.269 4.320 0.000 0.000 0.217 285 A C 2.147 179.809 177.584 0.130 0.000 1.191 285 A CA 2.000 54.088 52.037 0.084 0.000 0.623 285 A CB -0.371 18.633 19.000 0.008 0.000 0.826 285 A HN 0.354 nan 8.150 nan 0.000 0.444 286 K N -0.524 119.925 120.400 0.081 0.000 2.063 286 K HA -0.233 4.088 4.320 0.000 0.000 0.208 286 K C 2.238 178.929 176.600 0.151 0.000 1.048 286 K CA 1.868 58.213 56.287 0.097 0.000 0.928 286 K CB -0.211 32.331 32.500 0.070 0.000 0.713 286 K HN 0.666 nan 8.250 nan 0.000 0.442 287 Q N -0.477 119.455 119.800 0.221 0.000 2.119 287 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 287 Q C 2.093 178.242 176.000 0.248 0.000 0.972 287 Q CA 1.181 57.145 55.803 0.268 0.000 0.847 287 Q CB -0.051 28.933 28.738 0.411 0.000 0.903 287 Q HN 0.396 nan 8.270 nan 0.000 0.433 288 A N 1.607 124.617 122.820 0.317 0.000 1.877 288 A HA -0.220 4.100 4.320 0.000 0.000 0.216 288 A C 1.671 179.398 177.584 0.239 0.000 1.186 288 A CA 1.665 53.832 52.037 0.215 0.000 0.620 288 A CB -0.721 18.444 19.000 0.276 0.000 0.822 288 A HN 0.400 nan 8.150 nan 0.000 0.443 289 N N -0.814 118.004 118.700 0.196 0.000 2.166 289 N HA -0.189 4.551 4.740 0.000 0.000 0.186 289 N C 1.861 177.435 175.510 0.108 0.000 1.019 289 N CA 1.196 54.334 53.050 0.146 0.000 0.856 289 N CB -0.143 38.411 38.487 0.111 0.000 0.993 289 N HN 0.707 nan 8.380 nan 0.000 0.426 290 E N 1.019 121.282 120.200 0.104 0.000 2.204 290 E HA -0.107 4.243 4.350 0.000 0.000 0.195 290 E C 1.214 177.837 176.600 0.038 0.000 0.990 290 E CA 0.647 57.086 56.400 0.065 0.000 0.821 290 E CB 0.132 29.876 29.700 0.073 0.000 0.750 290 E HN 0.365 nan 8.360 nan 0.000 0.477 291 L N 0.715 121.985 121.223 0.079 0.000 2.629 291 L HA 0.058 4.398 4.340 0.000 0.000 0.230 291 L C -0.205 176.616 176.870 -0.082 0.000 1.151 291 L CA -0.023 54.837 54.840 0.033 0.000 0.924 291 L CB 0.226 42.390 42.059 0.175 0.000 1.137 291 L HN 0.068 nan 8.230 nan 0.000 0.457 292 D N -1.210 119.187 120.400 -0.005 0.000 2.981 292 D HA -0.223 4.417 4.640 0.000 0.000 0.223 292 D C -0.463 175.855 176.300 0.031 0.000 1.151 292 D CA 0.975 54.982 54.000 0.012 0.000 0.827 292 D CB -1.292 39.541 40.800 0.053 0.000 1.101 292 D HN 0.264 nan 8.370 nan 0.000 0.426 293 Y N 0.223 120.588 120.300 0.108 0.000 2.387 293 Y HA 0.579 5.129 4.550 0.000 0.000 0.330 293 Y C 0.876 176.864 175.900 0.146 0.000 1.133 293 Y CA -0.555 57.613 58.100 0.113 0.000 1.152 293 Y CB 1.430 39.880 38.460 -0.016 0.000 1.215 293 Y HN 0.032 nan 8.280 nan 0.000 0.466 294 A N 1.342 124.368 122.820 0.342 0.000 2.293 294 A HA 0.594 4.914 4.320 0.000 0.000 0.302 294 A C 0.089 177.799 177.584 0.210 0.000 1.119 294 A CA -0.522 51.659 52.037 0.240 0.000 0.823 294 A CB 0.071 19.208 19.000 0.230 0.000 1.097 294 A HN 0.752 nan 8.150 nan 0.000 0.491 295 T N -0.233 114.418 114.554 0.161 0.000 2.849 295 T HA 0.470 4.821 4.350 0.000 0.000 0.284 295 T C 0.079 174.825 174.700 0.076 0.000 1.004 295 T CA -0.586 61.602 62.100 0.145 0.000 1.021 295 T CB 0.492 69.430 68.868 0.116 0.000 1.013 295 T HN 0.615 nan 8.240 nan 0.000 0.527 296 L N 2.503 123.751 121.223 0.043 0.000 2.410 296 L HA 0.380 4.720 4.340 0.000 0.000 0.273 296 L C -2.293 174.467 176.870 -0.183 0.000 1.152 296 L CA -1.835 52.929 54.840 -0.125 0.000 0.855 296 L CB -0.208 41.740 42.059 -0.186 0.000 1.129 296 L HN 0.517 nan 8.230 nan 0.000 0.463 297 P HA -0.047 nan 4.420 nan 0.000 0.263 297 P C 0.104 177.273 177.300 -0.219 0.000 1.175 297 P CA 0.615 63.612 63.100 -0.172 0.000 0.761 297 P CB 0.592 32.196 31.700 -0.161 0.000 0.794 298 A N 5.018 127.747 122.820 -0.151 0.000 1.927 298 A HA -0.260 4.061 4.320 0.000 0.000 0.220 298 A C 1.899 179.371 177.584 -0.186 0.000 1.185 298 A CA 1.881 53.819 52.037 -0.166 0.000 0.639 298 A CB -0.840 18.096 19.000 -0.106 0.000 0.820 298 A HN 0.667 nan 8.150 nan 0.000 0.451 299 E N 0.230 120.345 120.200 -0.142 0.000 2.106 299 E HA -0.110 4.240 4.350 0.000 0.000 0.192 299 E C 1.943 178.447 176.600 -0.159 0.000 0.984 299 E CA 1.518 57.848 56.400 -0.116 0.000 0.806 299 E CB -1.206 28.463 29.700 -0.051 0.000 0.750 299 E HN 0.392 nan 8.360 nan 0.000 0.458 300 V N 1.733 121.497 119.914 -0.251 0.000 2.427 300 V HA -0.182 3.938 4.120 0.000 0.000 0.248 300 V C 2.707 178.560 176.094 -0.403 0.000 1.051 300 V CA 1.257 63.366 62.300 -0.318 0.000 1.048 300 V CB -0.465 30.952 31.823 -0.677 0.000 0.666 300 V HN 0.068 nan 8.190 nan 0.000 0.456 301 V N 0.007 119.612 119.914 -0.515 0.000 2.332 301 V HA -0.221 3.899 4.120 0.000 0.000 0.248 301 V C 2.640 178.397 176.094 -0.562 0.000 1.055 301 V CA 1.903 63.747 62.300 -0.759 0.000 1.038 301 V CB -0.594 30.791 31.823 -0.731 0.000 0.651 301 V HN 0.548 nan 8.190 nan 0.000 0.450 302 E N -0.216 119.784 120.200 -0.334 0.000 2.150 302 E HA -0.214 4.136 4.350 0.000 0.000 0.193 302 E C 2.248 178.744 176.600 -0.173 0.000 0.985 302 E CA 1.031 57.301 56.400 -0.216 0.000 0.814 302 E CB -0.268 29.356 29.700 -0.128 0.000 0.752 302 E HN 0.694 nan 8.360 nan 0.000 0.466 303 Q N 0.260 119.986 119.800 -0.124 0.000 2.084 303 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 303 Q C 2.382 178.409 176.000 0.044 0.000 0.978 303 Q CA 1.298 57.123 55.803 0.038 0.000 0.844 303 Q CB -0.039 28.828 28.738 0.216 0.000 0.898 303 Q HN 0.104 nan 8.270 nan 0.000 0.426 304 V N 0.913 120.681 119.914 -0.243 0.000 2.295 304 V HA -0.294 3.826 4.120 0.000 0.000 0.246 304 V C 2.202 177.750 176.094 -0.910 0.000 1.049 304 V CA 1.920 63.846 62.300 -0.623 0.000 1.024 304 V CB -0.513 30.699 31.823 -1.019 0.000 0.648 304 V HN 0.298 nan 8.190 nan 0.000 0.447 305 R N -0.005 120.001 120.500 -0.823 0.000 2.091 305 R HA -0.164 4.177 4.340 0.000 0.000 0.238 305 R C 2.415 178.648 176.300 -0.112 0.000 1.136 305 R CA 1.568 57.355 56.100 -0.522 0.000 0.959 305 R CB -0.625 29.573 30.300 -0.170 0.000 0.856 305 R HN 0.555 nan 8.270 nan 0.000 0.437 306 A N 0.970 123.742 122.820 -0.081 0.000 1.902 306 A HA -0.100 4.221 4.320 0.000 0.000 0.217 306 A C 2.334 179.932 177.584 0.023 0.000 1.181 306 A CA 1.648 53.695 52.037 0.017 0.000 0.623 306 A CB -0.598 18.411 19.000 0.014 0.000 0.818 306 A HN 0.410 nan 8.150 nan 0.000 0.443 307 A N -1.361 121.457 122.820 -0.002 0.000 1.930 307 A HA -0.109 4.212 4.320 0.000 0.000 0.217 307 A C 1.949 179.433 177.584 -0.167 0.000 1.175 307 A CA 1.346 53.383 52.037 0.001 0.000 0.627 307 A CB -0.775 18.402 19.000 0.296 0.000 0.815 307 A HN 0.707 nan 8.150 nan 0.000 0.443 308 W N 0.596 121.705 121.300 -0.320 0.000 2.338 308 W HA -0.128 4.532 4.660 0.000 0.000 0.304 308 W C 2.076 178.484 176.519 -0.186 0.000 1.212 308 W CA 1.514 58.605 57.345 -0.424 0.000 1.264 308 W CB -0.776 28.346 29.460 -0.564 0.000 1.142 308 W HN 0.379 nan 8.180 nan 0.000 0.512 309 K N -0.873 119.664 120.400 0.229 0.000 2.211 309 K HA -0.103 4.217 4.320 0.000 0.000 0.203 309 K C 1.888 178.536 176.600 0.081 0.000 1.050 309 K CA 1.894 58.301 56.287 0.200 0.000 0.945 309 K CB -0.350 32.277 32.500 0.212 0.000 0.732 309 K HN 0.191 nan 8.250 nan 0.000 0.451 310 T N -2.378 112.192 114.554 0.026 0.000 3.023 310 T HA 0.068 4.418 4.350 0.000 0.000 0.249 310 T C 1.653 176.335 174.700 -0.030 0.000 1.050 310 T CA -0.097 62.006 62.100 0.006 0.000 1.088 310 T CB 0.305 69.181 68.868 0.014 0.000 0.946 310 T HN -0.090 nan 8.240 nan 0.000 0.480 311 Q N 0.453 120.179 119.800 -0.124 0.000 2.396 311 Q HA 0.433 4.773 4.340 0.000 0.000 0.209 311 Q C 0.389 176.320 176.000 -0.116 0.000 0.906 311 Q CA 0.273 55.979 55.803 -0.162 0.000 0.927 311 Q CB 0.773 29.254 28.738 -0.429 0.000 1.069 311 Q HN 0.591 nan 8.270 nan 0.000 0.523 312 I N 1.235 121.743 120.570 -0.102 0.000 2.404 312 I HA 0.327 4.497 4.170 0.000 0.000 0.293 312 I C -0.274 175.853 176.117 0.016 0.000 0.992 312 I CA -0.421 60.860 61.300 -0.031 0.000 1.149 312 I CB 1.531 39.493 38.000 -0.062 0.000 1.315 312 I HN -0.274 nan 8.210 nan 0.000 0.446 313 K N 3.520 123.942 120.400 0.037 0.000 2.536 313 K HA 0.390 4.710 4.320 0.000 0.000 0.269 313 K C -1.546 175.080 176.600 0.044 0.000 0.965 313 K CA -1.050 55.261 56.287 0.040 0.000 0.860 313 K CB 2.140 34.662 32.500 0.036 0.000 1.423 313 K HN 0.605 nan 8.250 nan 0.000 0.438 314 D N -0.597 119.826 120.400 0.038 0.000 2.411 314 D HA 0.004 4.644 4.640 0.000 0.000 0.251 314 D C 0.879 177.197 176.300 0.031 0.000 1.201 314 D CA -0.545 53.476 54.000 0.035 0.000 0.996 314 D CB 0.648 41.465 40.800 0.029 0.000 1.101 314 D HN 0.415 nan 8.370 nan 0.000 0.504 315 S N -1.191 114.525 115.700 0.026 0.000 2.528 315 S HA -0.205 4.266 4.470 0.000 0.000 0.244 315 S C 1.660 176.272 174.600 0.019 0.000 0.982 315 S CA 0.908 59.121 58.200 0.021 0.000 0.953 315 S CB -0.561 62.648 63.200 0.015 0.000 0.754 315 S HN 0.455 nan 8.310 nan 0.000 0.529 316 S N 0.211 115.923 115.700 0.020 0.000 2.524 316 S HA 0.408 4.878 4.470 0.000 0.000 0.216 316 S C 1.480 176.091 174.600 0.019 0.000 0.987 316 S CA 0.774 58.984 58.200 0.017 0.000 0.909 316 S CB -0.523 62.686 63.200 0.016 0.000 0.781 316 S HN 1.292 nan 8.310 nan 0.000 0.521 317 G N 0.887 109.701 108.800 0.023 0.000 2.179 317 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 317 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 317 G C -0.130 174.784 174.900 0.024 0.000 0.990 317 G CA -0.089 45.025 45.100 0.024 0.000 0.646 317 G HN 0.521 nan 8.290 nan 0.000 0.517 318 K N 1.239 121.653 120.400 0.024 0.000 2.143 318 K HA 0.479 4.799 4.320 0.000 0.000 0.272 318 K C -2.516 174.102 176.600 0.030 0.000 1.001 318 K CA -1.963 54.339 56.287 0.024 0.000 0.915 318 K CB 1.379 33.891 32.500 0.019 0.000 1.047 318 K HN 0.003 nan 8.250 nan 0.000 0.458 319 P HA -0.046 nan 4.420 nan 0.000 0.268 319 P C 0.251 177.584 177.300 0.054 0.000 1.208 319 P CA 0.158 63.288 63.100 0.050 0.000 0.777 319 P CB 0.340 32.075 31.700 0.058 0.000 0.875 320 I N -1.741 118.874 120.570 0.074 0.000 4.018 320 I HA 0.413 4.584 4.170 0.000 0.000 0.337 320 I C -0.173 176.027 176.117 0.139 0.000 1.327 320 I CA 0.197 61.542 61.300 0.075 0.000 1.100 320 I CB -0.027 38.005 38.000 0.053 0.000 1.025 320 I HN 0.050 nan 8.210 nan 0.000 0.396 321 F N 0.000 119.937 119.950 -0.021 0.000 2.286 321 F HA 0.000 4.527 4.527 0.000 0.000 0.279 321 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 321 F CB 0.000 39.008 39.000 0.014 0.000 1.145 321 F HN 0.000 nan 8.300 nan 0.000 0.574