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 3ius_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGTLLSFGHG YTARVLSRAL APQGWRIIGT SRNPDQXEAI RASGAEPLLW DATA SEQUENCE PGEEPSLDGV THLLISTAPD SGGDPVLAAL GDQIAARAAQ FRWVGYLSTT DATA SEQUENCE AVYGDHDGAW VDETTPLTPT AARGRWRVXA EQQWQAVPNL PLHVFRLAGI DATA SEQUENCE YGPGRGPFSK LGKGGIRRII KPGQVFSRIH VEDIAQVLAA SXARPDPGAV DATA SEQUENCE YNVCDDEPVP PQDVIAYAAE LQGLPLPPAV DFDKADLTPX ARSFYSENKR DATA SEQUENCE VRNDRIKEEL GVRLKYPNYR VGLEALQADA ET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.060 174.700 -1.067 0.000 1.109 2 T CA 0.000 61.500 62.100 -1.000 0.000 1.349 2 T CB 0.000 68.205 68.868 -1.104 0.000 0.612 3 G N -0.582 107.315 108.800 -1.505 0.000 2.494 3 G HA2 0.552 4.511 3.960 -0.002 0.000 0.308 3 G HA3 0.552 4.511 3.960 -0.002 0.000 0.308 3 G C -1.667 173.033 174.900 -0.333 0.000 1.263 3 G CA -0.105 44.564 45.100 -0.718 0.000 0.840 3 G HN 0.957 nan 8.290 nan 0.000 0.479 4 T N 0.867 115.453 114.554 0.053 0.000 2.815 4 T HA 0.531 4.879 4.350 -0.002 0.000 0.289 4 T C -0.988 173.912 174.700 0.334 0.000 1.000 4 T CA -0.180 62.028 62.100 0.179 0.000 0.958 4 T CB 1.296 70.231 68.868 0.112 0.000 0.944 4 T HN 0.623 nan 8.240 nan 0.000 0.442 5 L N 5.006 126.424 121.223 0.325 0.000 2.296 5 L HA 0.733 5.072 4.340 -0.002 0.000 0.286 5 L C -1.148 175.800 176.870 0.130 0.000 1.023 5 L CA -0.902 54.110 54.840 0.286 0.000 0.812 5 L CB 1.038 43.212 42.059 0.191 0.000 1.223 5 L HN 0.502 nan 8.230 nan 0.000 0.421 6 L N 4.659 125.945 121.223 0.104 0.000 2.272 6 L HA 0.583 4.921 4.340 -0.002 0.000 0.289 6 L C -0.371 176.422 176.870 -0.127 0.000 1.032 6 L CA 0.362 55.148 54.840 -0.089 0.000 0.810 6 L CB 1.357 43.326 42.059 -0.151 0.000 1.205 6 L HN 0.717 nan 8.230 nan 0.000 0.422 7 S N 5.547 121.144 115.700 -0.172 0.000 2.594 7 S HA 0.559 5.027 4.470 -0.002 0.000 0.322 7 S C -0.772 173.784 174.600 -0.073 0.000 1.085 7 S CA -0.496 57.705 58.200 0.001 0.000 1.116 7 S CB -0.127 63.216 63.200 0.239 0.000 0.979 7 S HN 0.381 nan 8.310 nan 0.000 0.465 8 F N 3.173 123.177 119.950 0.089 0.000 2.438 8 F HA 0.486 5.012 4.527 -0.001 0.000 0.356 8 F C 1.581 177.476 175.800 0.159 0.000 1.099 8 F CA 0.405 58.468 58.000 0.105 0.000 1.185 8 F CB 0.953 40.004 39.000 0.086 0.000 1.115 8 F HN 0.866 nan 8.300 nan 0.000 0.526 9 G N 2.265 111.274 108.800 0.349 0.000 2.324 9 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.292 9 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.292 9 G C -0.229 174.788 174.900 0.196 0.000 1.079 9 G CA -0.405 44.855 45.100 0.266 0.000 1.026 9 G HN 1.008 nan 8.290 nan 0.000 0.506 10 H N 0.571 119.693 119.070 0.086 0.000 3.513 10 H HA 0.451 5.006 4.556 -0.002 0.000 0.253 10 H C 1.270 176.624 175.328 0.043 0.000 1.514 10 H CA 1.586 57.657 56.048 0.038 0.000 1.565 10 H CB -0.349 29.417 29.762 0.007 0.000 1.776 10 H HN 0.523 nan 8.280 nan 0.000 0.562 11 G N 2.108 110.858 108.800 -0.084 0.000 3.039 11 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.159 11 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.159 11 G C 0.308 175.163 174.900 -0.075 0.000 1.284 11 G CA -0.337 44.751 45.100 -0.020 0.000 0.996 11 G HN 0.569 nan 8.290 nan 0.000 0.592 12 Y N 0.549 120.789 120.300 -0.099 0.000 2.069 12 Y HA -0.228 4.320 4.550 -0.002 0.000 0.278 12 Y C 3.195 179.010 175.900 -0.143 0.000 1.175 12 Y CA 3.049 61.087 58.100 -0.104 0.000 1.134 12 Y CB -0.507 37.906 38.460 -0.078 0.000 0.965 12 Y HN 0.354 nan 8.280 nan 0.000 0.498 13 T N 0.377 114.876 114.554 -0.091 0.000 2.701 13 T HA -0.140 4.208 4.350 -0.002 0.000 0.263 13 T C 2.088 176.621 174.700 -0.278 0.000 1.040 13 T CA 1.545 63.534 62.100 -0.185 0.000 1.147 13 T CB -0.858 67.965 68.868 -0.074 0.000 0.865 13 T HN 0.483 nan 8.240 nan 0.000 0.426 14 A N 1.576 124.210 122.820 -0.311 0.000 1.972 14 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 14 A C 2.336 179.572 177.584 -0.580 0.000 1.169 14 A CA 1.377 53.156 52.037 -0.429 0.000 0.635 14 A CB -0.469 18.240 19.000 -0.485 0.000 0.810 14 A HN 0.412 nan 8.150 nan 0.000 0.446 15 R N -0.865 119.277 120.500 -0.597 0.000 2.092 15 R HA -0.043 4.296 4.340 -0.002 0.000 0.231 15 R C 1.959 178.129 176.300 -0.217 0.000 1.119 15 R CA 1.267 57.170 56.100 -0.328 0.000 0.970 15 R CB -0.436 29.732 30.300 -0.219 0.000 0.864 15 R HN 0.385 nan 8.270 nan 0.000 0.440 16 V N 1.322 121.062 119.914 -0.291 0.000 2.343 16 V HA -0.228 3.890 4.120 -0.002 0.000 0.247 16 V C 2.134 178.110 176.094 -0.197 0.000 1.051 16 V CA 1.499 63.653 62.300 -0.243 0.000 1.036 16 V CB -0.418 31.234 31.823 -0.286 0.000 0.654 16 V HN 0.241 nan 8.190 nan 0.000 0.451 17 L N 1.148 122.239 121.223 -0.219 0.000 2.017 17 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 17 L C 2.744 179.493 176.870 -0.202 0.000 1.073 17 L CA 2.595 57.297 54.840 -0.230 0.000 0.745 17 L CB -0.861 41.044 42.059 -0.256 0.000 0.894 17 L HN 0.500 nan 8.230 nan 0.000 0.432 18 S N -0.733 114.899 115.700 -0.114 0.000 2.382 18 S HA -0.229 4.240 4.470 -0.002 0.000 0.228 18 S C 2.128 176.691 174.600 -0.062 0.000 1.027 18 S CA 1.074 59.248 58.200 -0.044 0.000 0.991 18 S CB -0.750 62.539 63.200 0.149 0.000 0.823 18 S HN 0.535 nan 8.310 nan 0.000 0.469 19 R N 1.116 121.577 120.500 -0.065 0.000 2.152 19 R HA 0.104 4.443 4.340 -0.002 0.000 0.232 19 R C 2.503 178.757 176.300 -0.077 0.000 1.117 19 R CA 1.137 57.201 56.100 -0.060 0.000 0.981 19 R CB -0.515 29.747 30.300 -0.064 0.000 0.870 19 R HN 0.633 nan 8.270 nan 0.000 0.451 20 A N 0.427 123.177 122.820 -0.116 0.000 1.943 20 A HA 0.055 4.373 4.320 -0.002 0.000 0.213 20 A C 2.008 179.504 177.584 -0.146 0.000 1.181 20 A CA 0.429 52.389 52.037 -0.127 0.000 0.653 20 A CB -0.026 18.880 19.000 -0.158 0.000 0.833 20 A HN 0.117 nan 8.150 nan 0.000 0.451 21 L N -0.870 120.226 121.223 -0.211 0.000 2.162 21 L HA -0.025 4.314 4.340 -0.002 0.000 0.205 21 L C 3.045 179.899 176.870 -0.027 0.000 1.086 21 L CA 0.804 55.474 54.840 -0.283 0.000 0.778 21 L CB -0.569 41.113 42.059 -0.629 0.000 0.928 21 L HN 0.397 nan 8.230 nan 0.000 0.446 22 A N 1.112 123.924 122.820 -0.013 0.000 1.892 22 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 22 A C -0.105 177.513 177.584 0.055 0.000 1.188 22 A CA 1.882 53.948 52.037 0.047 0.000 0.631 22 A CB -1.884 17.123 19.000 0.012 0.000 0.822 22 A HN 0.294 nan 8.150 nan 0.000 0.447 23 P HA -0.097 nan 4.420 nan 0.000 0.226 23 P C 0.947 178.273 177.300 0.042 0.000 1.153 23 P CA 0.985 64.098 63.100 0.021 0.000 0.777 23 P CB -0.059 31.641 31.700 -0.000 0.000 0.794 24 Q N -1.584 118.268 119.800 0.087 0.000 2.403 24 Q HA 0.236 4.574 4.340 -0.002 0.000 0.203 24 Q C 1.155 177.232 176.000 0.129 0.000 0.932 24 Q CA 0.651 56.529 55.803 0.125 0.000 0.945 24 Q CB -0.056 28.797 28.738 0.192 0.000 1.045 24 Q HN 0.241 nan 8.270 nan 0.000 0.511 25 G N 0.037 108.904 108.800 0.111 0.000 2.184 25 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.206 25 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.206 25 G C -0.483 174.420 174.900 0.004 0.000 0.995 25 G CA -0.661 44.453 45.100 0.023 0.000 0.651 25 G HN 0.225 nan 8.290 nan 0.000 0.511 26 W N 1.370 122.627 121.300 -0.071 0.000 2.158 26 W HA 0.602 5.260 4.660 -0.003 0.000 0.339 26 W C 1.138 177.619 176.519 -0.064 0.000 1.294 26 W CA -0.122 57.174 57.345 -0.082 0.000 1.231 26 W CB 0.461 29.851 29.460 -0.116 0.000 1.143 26 W HN 0.196 nan 8.180 nan 0.000 0.571 27 R N 3.424 124.016 120.500 0.153 0.000 2.229 27 R HA 0.515 4.853 4.340 -0.002 0.000 0.328 27 R C -1.311 175.065 176.300 0.126 0.000 1.009 27 R CA -0.598 55.559 56.100 0.095 0.000 0.864 27 R CB 0.238 30.560 30.300 0.037 0.000 1.085 27 R HN 0.437 nan 8.270 nan 0.000 0.453 28 I N 5.819 126.422 120.570 0.055 0.000 2.474 28 I HA 0.380 4.549 4.170 -0.002 0.000 0.294 28 I C -0.344 175.721 176.117 -0.087 0.000 1.005 28 I CA -0.467 60.831 61.300 -0.004 0.000 1.113 28 I CB 2.028 40.001 38.000 -0.046 0.000 1.289 28 I HN 0.498 nan 8.210 nan 0.000 0.436 29 I N 4.703 125.204 120.570 -0.114 0.000 2.418 29 I HA 0.643 4.812 4.170 -0.002 0.000 0.287 29 I C 0.250 176.215 176.117 -0.254 0.000 1.008 29 I CA -0.357 60.846 61.300 -0.163 0.000 1.104 29 I CB 1.775 39.701 38.000 -0.123 0.000 1.264 29 I HN 0.703 nan 8.210 nan 0.000 0.438 30 G N 3.198 111.810 108.800 -0.314 0.000 2.461 30 G HA2 0.619 4.578 3.960 -0.002 0.000 0.323 30 G HA3 0.619 4.578 3.960 -0.002 0.000 0.323 30 G C -0.481 174.352 174.900 -0.113 0.000 1.229 30 G CA -0.419 44.491 45.100 -0.315 0.000 0.941 30 G HN 0.530 nan 8.290 nan 0.000 0.477 31 T N -1.295 113.247 114.554 -0.020 0.000 2.925 31 T HA 0.770 5.119 4.350 -0.002 0.000 0.285 31 T C -0.123 174.691 174.700 0.190 0.000 1.021 31 T CA -0.702 61.451 62.100 0.088 0.000 1.042 31 T CB 1.948 70.887 68.868 0.119 0.000 1.037 31 T HN 0.880 nan 8.240 nan 0.000 0.481 32 S N -0.026 115.798 115.700 0.207 0.000 2.556 32 S HA 0.422 4.891 4.470 -0.002 0.000 0.271 32 S C 0.579 175.292 174.600 0.188 0.000 1.135 32 S CA -0.875 57.442 58.200 0.195 0.000 0.858 32 S CB 1.584 64.869 63.200 0.141 0.000 1.114 32 S HN 1.037 nan 8.310 nan 0.000 0.468 33 R N 2.075 122.665 120.500 0.150 0.000 2.300 33 R HA 0.250 4.589 4.340 -0.002 0.000 0.199 33 R C 0.074 176.410 176.300 0.061 0.000 0.920 33 R CA 0.025 56.176 56.100 0.086 0.000 1.046 33 R CB -0.169 30.152 30.300 0.035 0.000 0.984 33 R HN 0.341 nan 8.270 nan 0.000 0.493 34 N N 2.102 120.846 118.700 0.073 0.000 2.462 34 N HA 0.161 4.900 4.740 -0.002 0.000 0.242 34 N C -1.838 173.707 175.510 0.057 0.000 1.010 34 N CA -2.721 50.363 53.050 0.057 0.000 0.939 34 N CB 1.699 40.220 38.487 0.056 0.000 1.127 34 N HN -0.076 nan 8.380 nan 0.000 0.509 35 P HA -0.109 nan 4.420 nan 0.000 0.221 35 P C 0.306 177.631 177.300 0.041 0.000 1.145 35 P CA 0.954 64.080 63.100 0.044 0.000 0.795 35 P CB 0.222 31.943 31.700 0.035 0.000 0.775 36 D N -1.975 118.448 120.400 0.039 0.000 2.336 36 D HA -0.035 4.603 4.640 -0.002 0.000 0.229 36 D C 0.725 177.050 176.300 0.041 0.000 1.061 36 D CA 0.390 54.411 54.000 0.036 0.000 0.875 36 D CB -0.176 40.642 40.800 0.031 0.000 0.904 36 D HN 0.110 nan 8.370 nan 0.000 0.525 40 A N 1.300 124.145 122.820 0.041 0.000 1.933 40 A HA -0.081 4.237 4.320 -0.002 0.000 0.218 40 A C 2.064 179.687 177.584 0.065 0.000 1.175 40 A CA 1.554 53.620 52.037 0.049 0.000 0.628 40 A CB -0.668 18.367 19.000 0.057 0.000 0.814 40 A HN 0.333 nan 8.150 nan 0.000 0.444 41 I N -1.109 119.506 120.570 0.074 0.000 2.202 41 I HA -0.248 3.921 4.170 -0.002 0.000 0.242 41 I C 2.712 178.839 176.117 0.017 0.000 1.091 41 I CA 1.692 63.043 61.300 0.085 0.000 1.368 41 I CB -0.328 37.704 38.000 0.054 0.000 1.058 41 I HN 0.401 nan 8.210 nan 0.000 0.410 42 R N 1.451 121.954 120.500 0.005 0.000 2.083 42 R HA -0.198 4.141 4.340 -0.002 0.000 0.237 42 R C 2.344 178.644 176.300 0.000 0.000 1.137 42 R CA 1.786 57.881 56.100 -0.009 0.000 0.951 42 R CB -0.328 29.971 30.300 -0.002 0.000 0.851 42 R HN 0.340 nan 8.270 nan 0.000 0.434 43 A N 0.400 123.228 122.820 0.013 0.000 2.024 43 A HA -0.153 4.165 4.320 -0.002 0.000 0.220 43 A C 2.027 179.619 177.584 0.013 0.000 1.164 43 A CA 1.776 53.820 52.037 0.012 0.000 0.643 43 A CB -0.543 18.466 19.000 0.015 0.000 0.806 43 A HN 0.611 nan 8.150 nan 0.000 0.451 44 S N -1.894 113.824 115.700 0.031 0.000 2.603 44 S HA 0.370 4.838 4.470 -0.002 0.000 0.220 44 S C 1.309 175.929 174.600 0.034 0.000 0.967 44 S CA 1.035 59.264 58.200 0.047 0.000 0.920 44 S CB -0.372 62.906 63.200 0.130 0.000 0.773 44 S HN 1.928 nan 8.310 nan 0.000 0.529 45 G N -0.034 108.768 108.800 0.003 0.000 2.141 45 G HA2 0.015 3.974 3.960 -0.002 0.000 0.231 45 G HA3 0.015 3.974 3.960 -0.002 0.000 0.231 45 G C 0.088 174.962 174.900 -0.043 0.000 0.984 45 G CA -0.156 44.936 45.100 -0.013 0.000 0.660 45 G HN 1.304 nan 8.290 nan 0.000 0.525 46 A N -0.159 122.606 122.820 -0.093 0.000 2.340 46 A HA 0.780 5.098 4.320 -0.002 0.000 0.331 46 A C 0.073 177.575 177.584 -0.136 0.000 1.140 46 A CA -0.479 51.448 52.037 -0.183 0.000 0.801 46 A CB 0.854 19.561 19.000 -0.489 0.000 1.234 46 A HN 0.371 nan 8.150 nan 0.000 0.469 47 E N 2.229 122.359 120.200 -0.116 0.000 2.265 47 E HA 0.267 4.615 4.350 -0.002 0.000 0.272 47 E C -2.405 174.139 176.600 -0.093 0.000 1.067 47 E CA -1.423 54.929 56.400 -0.080 0.000 0.900 47 E CB 0.269 29.935 29.700 -0.058 0.000 1.017 47 E HN 0.335 nan 8.360 nan 0.000 0.431 48 P HA 0.133 nan 4.420 nan 0.000 0.281 48 P C -0.789 176.504 177.300 -0.012 0.000 1.252 48 P CA -0.002 63.076 63.100 -0.037 0.000 0.778 48 P CB 0.677 32.373 31.700 -0.006 0.000 0.895 49 L N 3.129 124.353 121.223 0.003 0.000 2.386 49 L HA 0.434 4.773 4.340 -0.002 0.000 0.271 49 L C -0.324 176.611 176.870 0.108 0.000 0.993 49 L CA -1.267 53.598 54.840 0.042 0.000 0.819 49 L CB 2.136 44.200 42.059 0.009 0.000 1.294 49 L HN 0.203 nan 8.230 nan 0.000 0.414 50 L N 2.951 124.253 121.223 0.131 0.000 2.281 50 L HA 0.417 4.755 4.340 -0.002 0.000 0.285 50 L C -1.379 175.662 176.870 0.286 0.000 1.074 50 L CA 0.338 55.276 54.840 0.165 0.000 0.817 50 L CB 0.657 42.782 42.059 0.109 0.000 1.168 50 L HN 0.579 nan 8.230 nan 0.000 0.434 51 W N 7.672 129.015 121.300 0.072 0.000 3.615 51 W HA 0.475 5.133 4.660 -0.003 0.000 0.319 51 W C -2.556 174.022 176.519 0.098 0.000 1.172 51 W CA -1.641 55.762 57.345 0.096 0.000 1.240 51 W CB 1.411 30.955 29.460 0.139 0.000 1.313 51 W HN 0.395 nan 8.180 nan 0.000 0.487 52 P HA 0.375 nan 4.420 nan 0.000 0.266 52 P C 0.319 177.495 177.300 -0.207 0.000 1.193 52 P CA 1.449 64.106 63.100 -0.737 0.000 0.770 52 P CB 0.994 32.386 31.700 -0.513 0.000 0.836 53 G N 1.118 109.871 108.800 -0.079 0.000 2.530 53 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.081 53 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.081 53 G C -1.097 173.910 174.900 0.178 0.000 1.062 53 G CA -0.520 44.626 45.100 0.077 0.000 1.108 53 G HN 0.388 nan 8.290 nan 0.000 0.466 54 E N 1.505 121.830 120.200 0.208 0.000 2.383 54 E HA 0.299 4.648 4.350 -0.002 0.000 0.264 54 E C 0.216 177.008 176.600 0.319 0.000 1.050 54 E CA -0.240 56.283 56.400 0.206 0.000 0.896 54 E CB 1.315 31.097 29.700 0.136 0.000 0.982 54 E HN 0.539 nan 8.360 nan 0.000 0.424 55 E N 3.129 123.478 120.200 0.249 0.000 2.324 55 E HA 0.106 4.454 4.350 -0.002 0.000 0.271 55 E C -2.078 174.576 176.600 0.089 0.000 1.028 55 E CA -1.572 54.962 56.400 0.223 0.000 0.890 55 E CB 0.395 30.200 29.700 0.174 0.000 1.004 55 E HN 0.046 nan 8.360 nan 0.000 0.431 56 P HA -0.020 nan 4.420 nan 0.000 0.268 56 P C -0.901 176.391 177.300 -0.013 0.000 1.204 56 P CA -0.129 62.922 63.100 -0.081 0.000 0.768 56 P CB 1.187 32.735 31.700 -0.252 0.000 0.842 57 S N 1.994 117.695 115.700 0.002 0.000 2.565 57 S HA 0.216 4.684 4.470 -0.002 0.000 0.276 57 S C 0.884 175.516 174.600 0.053 0.000 1.326 57 S CA -0.502 57.717 58.200 0.032 0.000 1.045 57 S CB -0.130 63.086 63.200 0.027 0.000 0.918 57 S HN 0.353 nan 8.310 nan 0.000 0.505 58 L N 2.540 123.816 121.223 0.088 0.000 2.640 58 L HA 0.284 4.622 4.340 -0.002 0.000 0.230 58 L C 0.391 177.319 176.870 0.096 0.000 1.123 58 L CA -0.143 54.784 54.840 0.144 0.000 0.900 58 L CB -0.053 42.132 42.059 0.210 0.000 1.146 58 L HN 0.613 nan 8.230 nan 0.000 0.484 59 D N 0.568 121.001 120.400 0.055 0.000 2.450 59 D HA 0.251 4.890 4.640 -0.002 0.000 0.247 59 D C 1.352 177.672 176.300 0.034 0.000 1.162 59 D CA 1.348 55.365 54.000 0.029 0.000 0.879 59 D CB 0.818 41.629 40.800 0.019 0.000 1.163 59 D HN 0.257 nan 8.370 nan 0.000 0.472 60 G N 2.427 111.239 108.800 0.020 0.000 2.189 60 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.267 60 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.267 60 G C 0.348 175.290 174.900 0.071 0.000 0.975 60 G CA 0.304 45.421 45.100 0.027 0.000 0.644 60 G HN 0.596 nan 8.290 nan 0.000 0.537 61 V N 1.722 121.707 119.914 0.117 0.000 2.508 61 V HA 0.458 4.577 4.120 -0.002 0.000 0.281 61 V C 1.678 177.956 176.094 0.306 0.000 1.041 61 V CA 1.055 63.497 62.300 0.237 0.000 1.016 61 V CB 1.192 33.214 31.823 0.332 0.000 0.984 61 V HN 0.676 nan 8.190 nan 0.000 0.478 62 T N 0.780 115.557 114.554 0.372 0.000 3.000 62 T HA 0.197 4.546 4.350 -0.002 0.000 0.248 62 T C 0.407 175.350 174.700 0.405 0.000 1.034 62 T CA 0.224 62.546 62.100 0.371 0.000 1.060 62 T CB 0.075 69.147 68.868 0.339 0.000 0.983 62 T HN 0.638 nan 8.240 nan 0.000 0.482 63 H N -0.212 119.137 119.070 0.465 0.000 2.679 63 H HA 0.742 5.297 4.556 -0.002 0.000 0.360 63 H C -1.547 173.979 175.328 0.330 0.000 1.105 63 H CA -0.926 55.414 56.048 0.487 0.000 1.196 63 H CB 1.527 31.604 29.762 0.524 0.000 1.636 63 H HN 0.024 nan 8.280 nan 0.000 0.531 64 L N 2.799 124.198 121.223 0.293 0.000 2.341 64 L HA 0.449 4.787 4.340 -0.002 0.000 0.278 64 L C -1.232 175.741 176.870 0.173 0.000 1.005 64 L CA -0.629 54.285 54.840 0.123 0.000 0.818 64 L CB 1.544 43.498 42.059 -0.176 0.000 1.259 64 L HN 0.501 nan 8.230 nan 0.000 0.418 65 L N 4.989 126.339 121.223 0.210 0.000 2.386 65 L HA 0.695 5.034 4.340 -0.002 0.000 0.271 65 L C -1.318 175.656 176.870 0.174 0.000 0.993 65 L CA -0.213 54.730 54.840 0.173 0.000 0.819 65 L CB 1.722 43.910 42.059 0.215 0.000 1.294 65 L HN 0.317 nan 8.230 nan 0.000 0.414 66 I N 4.134 124.742 120.570 0.063 0.000 2.411 66 I HA 0.334 4.503 4.170 -0.002 0.000 0.284 66 I C 0.303 176.441 176.117 0.035 0.000 1.012 66 I CA -0.114 61.257 61.300 0.119 0.000 1.119 66 I CB 1.296 39.331 38.000 0.058 0.000 1.261 66 I HN 0.658 nan 8.210 nan 0.000 0.448 67 S N 2.494 118.257 115.700 0.106 0.000 2.539 67 S HA 0.026 4.495 4.470 -0.002 0.000 0.221 67 S C 0.894 175.555 174.600 0.101 0.000 0.987 67 S CA -0.221 58.005 58.200 0.044 0.000 0.929 67 S CB 0.248 63.477 63.200 0.047 0.000 0.832 67 S HN 0.799 nan 8.310 nan 0.000 0.492 68 T N 1.720 116.391 114.554 0.195 0.000 2.799 68 T HA 0.641 4.990 4.350 -0.002 0.000 0.296 68 T C 0.265 175.101 174.700 0.227 0.000 0.947 68 T CA -0.572 61.668 62.100 0.234 0.000 1.141 68 T CB 0.962 70.016 68.868 0.310 0.000 0.891 68 T HN 0.193 nan 8.240 nan 0.000 0.533 69 A N 6.049 128.979 122.820 0.184 0.000 2.445 69 A HA 0.553 4.872 4.320 -0.002 0.000 0.242 69 A C -1.572 176.141 177.584 0.215 0.000 1.075 69 A CA -1.327 50.828 52.037 0.196 0.000 0.777 69 A CB -0.372 18.729 19.000 0.168 0.000 1.013 69 A HN 0.817 nan 8.150 nan 0.000 0.493 70 P HA 0.395 nan 4.420 nan 0.000 0.278 70 P C -1.220 176.126 177.300 0.077 0.000 1.266 70 P CA -0.230 62.984 63.100 0.190 0.000 0.807 70 P CB 1.074 32.940 31.700 0.276 0.000 1.094 71 D N -1.794 118.488 120.400 -0.196 0.000 2.689 71 D HA 0.203 4.842 4.640 -0.002 0.000 0.255 71 D C 1.035 176.603 176.300 -1.220 0.000 1.113 71 D CA -0.725 52.872 54.000 -0.671 0.000 1.115 71 D CB -0.423 40.116 40.800 -0.436 0.000 1.334 71 D HN 0.056 nan 8.370 nan 0.000 0.621 72 S N -1.488 113.291 115.700 -1.536 0.000 2.440 72 S HA 0.011 4.480 4.470 -0.002 0.000 0.238 72 S C 1.709 175.999 174.600 -0.518 0.000 1.010 72 S CA 1.253 58.749 58.200 -1.173 0.000 0.972 72 S CB -0.594 62.276 63.200 -0.550 0.000 0.774 72 S HN 0.681 nan 8.310 nan 0.000 0.501 73 G N -0.312 108.249 108.800 -0.398 0.000 2.939 73 G HA2 0.490 4.449 3.960 -0.002 0.000 0.210 73 G HA3 0.490 4.449 3.960 -0.002 0.000 0.210 73 G C 0.708 175.507 174.900 -0.170 0.000 1.160 73 G CA 0.359 45.328 45.100 -0.218 0.000 0.770 73 G HN 0.778 nan 8.290 nan 0.000 0.543 74 G N 0.187 108.877 108.800 -0.184 0.000 2.601 74 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.224 74 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.224 74 G C -0.906 173.965 174.900 -0.049 0.000 1.171 74 G CA 0.010 45.062 45.100 -0.080 0.000 1.009 74 G HN 0.353 nan 8.290 nan 0.000 0.589 75 D N 2.021 122.383 120.400 -0.064 0.000 2.295 75 D HA 0.471 5.110 4.640 -0.002 0.000 0.248 75 D C -1.131 175.155 176.300 -0.022 0.000 1.154 75 D CA -1.436 52.567 54.000 0.005 0.000 0.857 75 D CB 1.739 42.518 40.800 -0.036 0.000 1.117 75 D HN -0.020 nan 8.370 nan 0.000 0.468 76 P HA -0.101 nan 4.420 nan 0.000 0.218 76 P C 1.610 178.994 177.300 0.140 0.000 1.149 76 P CA 0.320 63.458 63.100 0.064 0.000 0.817 76 P CB 0.464 32.220 31.700 0.092 0.000 0.785 77 V N -0.385 119.616 119.914 0.145 0.000 2.307 77 V HA -0.200 3.918 4.120 -0.002 0.000 0.245 77 V C 2.426 178.448 176.094 -0.121 0.000 1.045 77 V CA 1.571 63.881 62.300 0.016 0.000 1.024 77 V CB -1.163 30.549 31.823 -0.186 0.000 0.651 77 V HN 0.061 nan 8.190 nan 0.000 0.449 78 L N 0.054 121.118 121.223 -0.264 0.000 2.141 78 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 78 L C 2.692 179.432 176.870 -0.217 0.000 1.094 78 L CA 1.366 55.955 54.840 -0.418 0.000 0.763 78 L CB -0.747 40.871 42.059 -0.734 0.000 0.908 78 L HN 0.366 nan 8.230 nan 0.000 0.437 79 A N -0.072 122.668 122.820 -0.133 0.000 1.933 79 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 79 A C 2.401 179.973 177.584 -0.019 0.000 1.175 79 A CA 1.833 53.822 52.037 -0.080 0.000 0.628 79 A CB -0.450 18.511 19.000 -0.066 0.000 0.814 79 A HN 0.412 nan 8.150 nan 0.000 0.444 80 A N -1.874 120.981 122.820 0.057 0.000 2.063 80 A HA 0.512 4.830 4.320 -0.002 0.000 0.211 80 A C 1.510 179.165 177.584 0.119 0.000 1.177 80 A CA 0.856 52.981 52.037 0.148 0.000 0.759 80 A CB 0.039 19.269 19.000 0.384 0.000 0.857 80 A HN 0.404 nan 8.150 nan 0.000 0.468 81 L N -1.825 119.420 121.223 0.037 0.000 3.386 81 L HA 0.231 4.569 4.340 -0.002 0.000 0.307 81 L C 2.019 178.860 176.870 -0.048 0.000 1.235 81 L CA 0.288 55.132 54.840 0.007 0.000 1.056 81 L CB 0.584 42.629 42.059 -0.024 0.000 1.453 81 L HN 0.364 nan 8.230 nan 0.000 0.615 82 G N 0.167 108.902 108.800 -0.108 0.000 2.440 82 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 82 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 82 G C 0.951 175.800 174.900 -0.084 0.000 1.154 82 G CA 1.134 46.134 45.100 -0.167 0.000 0.767 82 G HN 0.252 nan 8.290 nan 0.000 0.552 83 D N 0.357 120.729 120.400 -0.046 0.000 2.104 83 D HA -0.074 4.564 4.640 -0.002 0.000 0.194 83 D C 2.745 179.054 176.300 0.015 0.000 0.994 83 D CA 1.117 55.107 54.000 -0.017 0.000 0.830 83 D CB -0.217 40.579 40.800 -0.008 0.000 0.959 83 D HN 0.313 nan 8.370 nan 0.000 0.452 84 Q N -0.003 119.817 119.800 0.033 0.000 2.046 84 Q HA 0.022 4.361 4.340 -0.002 0.000 0.200 84 Q C 2.408 178.478 176.000 0.118 0.000 0.975 84 Q CA 0.664 56.508 55.803 0.069 0.000 0.836 84 Q CB -0.140 28.646 28.738 0.081 0.000 0.896 84 Q HN 0.333 nan 8.270 nan 0.000 0.428 85 I N 0.395 121.045 120.570 0.133 0.000 2.208 85 I HA -0.328 3.840 4.170 -0.002 0.000 0.245 85 I C 2.229 178.485 176.117 0.233 0.000 1.097 85 I CA 1.079 62.524 61.300 0.241 0.000 1.363 85 I CB -0.470 37.618 38.000 0.146 0.000 1.051 85 I HN 0.221 nan 8.210 nan 0.000 0.413 86 A N 0.771 123.652 122.820 0.103 0.000 1.877 86 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 86 A C 2.555 180.187 177.584 0.081 0.000 1.186 86 A CA 1.966 54.049 52.037 0.076 0.000 0.620 86 A CB -0.931 18.076 19.000 0.012 0.000 0.822 86 A HN 0.441 nan 8.150 nan 0.000 0.443 87 A N -0.436 122.421 122.820 0.062 0.000 1.978 87 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 87 A C 2.099 179.702 177.584 0.031 0.000 1.170 87 A CA 1.543 53.603 52.037 0.039 0.000 0.636 87 A CB -0.355 18.663 19.000 0.029 0.000 0.810 87 A HN 0.537 nan 8.150 nan 0.000 0.448 88 R N -0.667 119.866 120.500 0.054 0.000 2.388 88 R HA 0.346 4.685 4.340 -0.002 0.000 0.247 88 R C 1.887 178.132 176.300 -0.093 0.000 0.931 88 R CA 0.381 56.445 56.100 -0.060 0.000 1.082 88 R CB -0.127 30.098 30.300 -0.125 0.000 1.135 88 R HN 0.475 nan 8.270 nan 0.000 0.525 89 A N 1.503 124.390 122.820 0.112 0.000 1.927 89 A HA -0.260 4.059 4.320 -0.002 0.000 0.220 89 A C 2.279 179.941 177.584 0.130 0.000 1.185 89 A CA 2.137 54.315 52.037 0.234 0.000 0.639 89 A CB -0.490 18.609 19.000 0.165 0.000 0.820 89 A HN 0.409 nan 8.150 nan 0.000 0.451 90 A N -0.389 122.437 122.820 0.010 0.000 2.168 90 A HA -0.056 4.263 4.320 -0.002 0.000 0.215 90 A C 2.057 179.598 177.584 -0.072 0.000 1.152 90 A CA 1.426 53.460 52.037 -0.005 0.000 0.716 90 A CB -0.510 18.485 19.000 -0.009 0.000 0.794 90 A HN 0.838 nan 8.150 nan 0.000 0.465 91 Q N -1.497 118.159 119.800 -0.241 0.000 2.331 91 Q HA 0.085 4.423 4.340 -0.002 0.000 0.203 91 Q C -0.389 175.439 176.000 -0.287 0.000 0.944 91 Q CA 0.108 55.721 55.803 -0.317 0.000 0.892 91 Q CB -0.208 28.246 28.738 -0.475 0.000 0.983 91 Q HN 0.424 nan 8.270 nan 0.000 0.482 92 F N 1.064 121.044 119.950 0.051 0.000 2.375 92 F HA 0.380 4.905 4.527 -0.003 0.000 0.333 92 F C 1.375 177.189 175.800 0.023 0.000 1.104 92 F CA -0.813 57.213 58.000 0.043 0.000 1.149 92 F CB 0.929 39.975 39.000 0.075 0.000 1.190 92 F HN -0.112 nan 8.300 nan 0.000 0.533 93 R N 0.777 121.362 120.500 0.140 0.000 2.237 93 R HA 0.078 4.417 4.340 -0.002 0.000 0.195 93 R C -0.894 175.545 176.300 0.232 0.000 0.956 93 R CA 0.284 56.440 56.100 0.094 0.000 1.029 93 R CB 0.497 30.786 30.300 -0.018 0.000 0.972 93 R HN 0.741 nan 8.270 nan 0.000 0.493 94 W N -0.076 121.188 121.300 -0.060 0.000 3.707 94 W HA 0.339 4.998 4.660 -0.001 0.000 0.294 94 W C -2.070 174.503 176.519 0.089 0.000 1.248 94 W CA -0.622 56.768 57.345 0.074 0.000 1.217 94 W CB 1.207 30.697 29.460 0.051 0.000 1.306 94 W HN -0.411 nan 8.180 nan 0.000 0.532 95 V N 4.926 124.576 119.914 -0.440 0.000 2.588 95 V HA 0.864 4.982 4.120 -0.002 0.000 0.304 95 V C 0.097 175.548 176.094 -1.072 0.000 1.042 95 V CA -0.529 61.403 62.300 -0.614 0.000 0.877 95 V CB 1.699 33.296 31.823 -0.377 0.000 0.996 95 V HN 0.773 nan 8.190 nan 0.000 0.425 96 G N 2.695 110.840 108.800 -1.092 0.000 2.487 96 G HA2 0.533 4.491 3.960 -0.002 0.000 0.314 96 G HA3 0.533 4.491 3.960 -0.002 0.000 0.314 96 G C -1.675 173.090 174.900 -0.224 0.000 1.267 96 G CA -0.448 44.301 45.100 -0.586 0.000 0.937 96 G HN 0.583 nan 8.290 nan 0.000 0.481 97 Y N 3.778 123.913 120.300 -0.275 0.000 2.335 97 Y HA 0.544 5.093 4.550 -0.001 0.000 0.339 97 Y C -0.136 175.768 175.900 0.007 0.000 0.987 97 Y CA -1.244 56.660 58.100 -0.328 0.000 1.140 97 Y CB 1.041 39.138 38.460 -0.605 0.000 1.173 97 Y HN 0.351 nan 8.280 nan 0.000 0.486 98 L N 6.524 127.391 121.223 -0.593 0.000 2.315 98 L HA 0.295 4.634 4.340 -0.002 0.000 0.283 98 L C 0.466 176.891 176.870 -0.742 0.000 1.089 98 L CA 0.009 54.601 54.840 -0.414 0.000 0.833 98 L CB 0.640 42.562 42.059 -0.228 0.000 1.170 98 L HN 0.661 nan 8.230 nan 0.000 0.442 99 S N 1.782 117.288 115.700 -0.323 0.000 2.721 99 S HA 0.772 5.241 4.470 -0.002 0.000 0.296 99 S C -0.130 174.460 174.600 -0.017 0.000 1.093 99 S CA -0.052 58.071 58.200 -0.127 0.000 0.959 99 S CB 1.817 65.080 63.200 0.105 0.000 1.301 99 S HN 0.734 nan 8.310 nan 0.000 0.550 100 T N -1.856 112.717 114.554 0.031 0.000 2.812 100 T HA 0.437 4.786 4.350 -0.002 0.000 0.294 100 T C 0.609 175.330 174.700 0.035 0.000 1.159 100 T CA 0.131 62.254 62.100 0.039 0.000 1.008 100 T CB 0.709 69.599 68.868 0.037 0.000 1.289 100 T HN 0.640 nan 8.240 nan 0.000 0.514 101 T N -1.774 112.826 114.554 0.077 0.000 3.148 101 T HA 0.283 4.632 4.350 -0.002 0.000 0.253 101 T C 1.996 176.767 174.700 0.117 0.000 1.134 101 T CA 0.467 62.656 62.100 0.148 0.000 1.051 101 T CB -0.568 68.437 68.868 0.227 0.000 0.959 101 T HN 0.884 nan 8.240 nan 0.000 0.525 102 A N 1.804 124.656 122.820 0.054 0.000 2.119 102 A HA 0.169 4.488 4.320 -0.002 0.000 0.217 102 A C 2.502 180.093 177.584 0.011 0.000 1.153 102 A CA 1.094 53.163 52.037 0.054 0.000 0.692 102 A CB -0.919 18.107 19.000 0.044 0.000 0.799 102 A HN 0.730 nan 8.150 nan 0.000 0.458 103 V N -3.702 116.160 119.914 -0.086 0.000 2.594 103 V HA -0.259 3.860 4.120 -0.002 0.000 0.253 103 V C 2.112 178.128 176.094 -0.131 0.000 1.069 103 V CA 1.763 63.970 62.300 -0.155 0.000 1.082 103 V CB -1.456 30.200 31.823 -0.279 0.000 0.680 103 V HN 0.521 nan 8.190 nan 0.000 0.469 104 Y N 2.378 122.729 120.300 0.086 0.000 2.314 104 Y HA 0.430 4.979 4.550 -0.002 0.000 0.293 104 Y C 2.058 178.089 175.900 0.218 0.000 1.129 104 Y CA 0.699 58.881 58.100 0.136 0.000 1.201 104 Y CB -0.931 37.556 38.460 0.045 0.000 0.999 104 Y HN 0.618 nan 8.280 nan 0.000 0.541 105 G N 0.107 109.071 108.800 0.273 0.000 2.553 105 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.242 105 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.242 105 G C -1.079 173.962 174.900 0.234 0.000 1.277 105 G CA -0.194 45.014 45.100 0.180 0.000 0.910 105 G HN 0.277 nan 8.290 nan 0.000 0.576 106 D N -0.140 120.311 120.400 0.085 0.000 2.249 106 D HA 0.587 5.226 4.640 -0.002 0.000 0.246 106 D C 0.833 177.080 176.300 -0.088 0.000 1.114 106 D CA -0.290 53.736 54.000 0.045 0.000 0.854 106 D CB 0.253 41.046 40.800 -0.011 0.000 1.132 106 D HN 0.488 nan 8.370 nan 0.000 0.461 107 H N 2.543 121.603 119.070 -0.015 0.000 2.885 107 H HA 0.080 4.635 4.556 -0.002 0.000 0.254 107 H C -0.206 175.094 175.328 -0.047 0.000 1.185 107 H CA -0.219 55.814 56.048 -0.026 0.000 1.029 107 H CB 0.658 30.398 29.762 -0.037 0.000 1.743 107 H HN 0.510 nan 8.280 nan 0.000 0.632 108 D N 1.008 121.423 120.400 0.024 0.000 2.751 108 D HA -0.197 4.442 4.640 -0.002 0.000 0.233 108 D C 1.466 177.743 176.300 -0.039 0.000 1.149 108 D CA 1.565 55.554 54.000 -0.017 0.000 0.682 108 D CB -1.233 39.558 40.800 -0.016 0.000 1.068 108 D HN 0.835 nan 8.370 nan 0.000 0.429 109 G N -2.360 106.401 108.800 -0.066 0.000 2.199 109 G HA2 -0.084 3.874 3.960 -0.002 0.000 0.254 109 G HA3 -0.084 3.874 3.960 -0.002 0.000 0.254 109 G C 0.655 175.430 174.900 -0.210 0.000 0.982 109 G CA 0.793 45.800 45.100 -0.155 0.000 0.632 109 G HN 1.385 nan 8.290 nan 0.000 0.529 110 A N -0.635 122.131 122.820 -0.090 0.000 2.386 110 A HA 0.522 4.841 4.320 -0.002 0.000 0.246 110 A C 0.190 177.670 177.584 -0.174 0.000 1.089 110 A CA 0.359 52.367 52.037 -0.049 0.000 0.790 110 A CB 0.266 19.314 19.000 0.080 0.000 1.042 110 A HN 0.700 nan 8.150 nan 0.000 0.497 111 W N -0.064 121.192 121.300 -0.074 0.000 2.315 111 W HA 0.462 5.120 4.660 -0.003 0.000 0.316 111 W C 0.158 176.546 176.519 -0.218 0.000 1.211 111 W CA -0.068 57.199 57.345 -0.130 0.000 1.201 111 W CB 1.347 30.756 29.460 -0.086 0.000 1.184 111 W HN 0.646 nan 8.180 nan 0.000 0.544 112 V N 0.638 120.483 119.914 -0.114 0.000 2.914 112 V HA 0.779 4.898 4.120 -0.002 0.000 0.314 112 V C -0.714 175.218 176.094 -0.269 0.000 1.084 112 V CA -0.873 61.209 62.300 -0.363 0.000 0.963 112 V CB 1.755 33.044 31.823 -0.889 0.000 1.025 112 V HN 0.619 nan 8.190 nan 0.000 0.432 113 D N 1.019 121.281 120.400 -0.230 0.000 2.758 113 D HA 0.426 5.065 4.640 -0.002 0.000 0.279 113 D C 0.378 176.671 176.300 -0.012 0.000 1.111 113 D CA -0.540 53.400 54.000 -0.099 0.000 1.109 113 D CB 0.993 41.784 40.800 -0.014 0.000 1.428 113 D HN 0.418 nan 8.370 nan 0.000 0.586 114 E N -1.238 119.011 120.200 0.082 0.000 2.409 114 E HA -0.003 4.346 4.350 -0.002 0.000 0.198 114 E C 1.333 178.003 176.600 0.118 0.000 1.024 114 E CA 1.454 57.942 56.400 0.146 0.000 0.861 114 E CB -0.294 29.437 29.700 0.052 0.000 0.788 114 E HN 0.615 nan 8.360 nan 0.000 0.521 115 T N -3.353 111.249 114.554 0.080 0.000 3.060 115 T HA 0.080 4.429 4.350 -0.002 0.000 0.249 115 T C 0.892 175.650 174.700 0.097 0.000 1.079 115 T CA -0.298 61.842 62.100 0.067 0.000 1.013 115 T CB -0.005 68.884 68.868 0.036 0.000 0.975 115 T HN -0.173 nan 8.240 nan 0.000 0.518 116 T N 4.849 119.481 114.554 0.130 0.000 2.888 116 T HA 0.320 4.669 4.350 -0.002 0.000 0.301 116 T C -2.402 172.442 174.700 0.240 0.000 1.001 116 T CA -0.713 61.480 62.100 0.155 0.000 1.147 116 T CB 0.716 69.609 68.868 0.042 0.000 0.931 116 T HN 0.227 nan 8.240 nan 0.000 0.541 117 P HA 0.109 nan 4.420 nan 0.000 0.267 117 P C -0.562 176.861 177.300 0.205 0.000 1.200 117 P CA -0.152 63.045 63.100 0.161 0.000 0.772 117 P CB 0.350 32.123 31.700 0.122 0.000 0.855 118 L N 2.435 123.729 121.223 0.119 0.000 2.260 118 L HA 0.380 4.719 4.340 -0.002 0.000 0.289 118 L C 0.639 177.553 176.870 0.074 0.000 1.057 118 L CA -0.095 54.795 54.840 0.084 0.000 0.811 118 L CB 0.461 42.520 42.059 -0.000 0.000 1.184 118 L HN 0.433 nan 8.230 nan 0.000 0.429 119 T N 0.067 114.679 114.554 0.097 0.000 3.658 119 T HA 0.324 4.672 4.350 -0.002 0.000 0.245 119 T C -2.426 172.299 174.700 0.040 0.000 1.292 119 T CA -1.652 60.478 62.100 0.051 0.000 1.598 119 T CB 0.495 69.377 68.868 0.024 0.000 0.861 119 T HN 0.197 nan 8.240 nan 0.000 0.663 120 P HA 0.149 nan 4.420 nan 0.000 0.269 120 P C 1.001 178.290 177.300 -0.018 0.000 1.209 120 P CA 0.065 63.168 63.100 0.005 0.000 0.776 120 P CB 0.986 32.673 31.700 -0.021 0.000 0.876 121 T N -1.689 112.849 114.554 -0.027 0.000 3.054 121 T HA 0.513 4.862 4.350 -0.002 0.000 0.255 121 T C 0.552 175.207 174.700 -0.076 0.000 1.035 121 T CA -0.034 62.042 62.100 -0.040 0.000 0.941 121 T CB 0.085 68.938 68.868 -0.025 0.000 1.026 121 T HN 0.558 nan 8.240 nan 0.000 0.533 122 A N 0.081 122.831 122.820 -0.115 0.000 2.532 122 A HA 0.934 5.253 4.320 -0.002 0.000 0.290 122 A C 1.463 178.871 177.584 -0.294 0.000 1.143 122 A CA -0.360 51.567 52.037 -0.185 0.000 0.728 122 A CB 0.576 19.455 19.000 -0.202 0.000 1.317 122 A HN 0.302 nan 8.150 nan 0.000 0.414 123 A N 0.150 122.711 122.820 -0.432 0.000 1.883 123 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 123 A C 2.047 178.876 177.584 -1.259 0.000 1.186 123 A CA 1.794 53.344 52.037 -0.812 0.000 0.624 123 A CB -0.556 17.920 19.000 -0.873 0.000 0.822 123 A HN 0.693 nan 8.150 nan 0.000 0.444 124 R N -0.679 119.270 120.500 -0.918 0.000 2.083 124 R HA -0.145 4.194 4.340 -0.002 0.000 0.237 124 R C 2.382 178.542 176.300 -0.234 0.000 1.137 124 R CA 1.505 57.275 56.100 -0.550 0.000 0.951 124 R CB -1.556 28.594 30.300 -0.250 0.000 0.851 124 R HN 0.552 nan 8.270 nan 0.000 0.434 125 G N 0.879 109.561 108.800 -0.196 0.000 2.422 125 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.218 125 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.218 125 G C 1.608 176.480 174.900 -0.046 0.000 1.146 125 G CA 0.338 45.392 45.100 -0.077 0.000 0.769 125 G HN 0.286 nan 8.290 nan 0.000 0.547 126 R N -0.794 119.637 120.500 -0.114 0.000 2.092 126 R HA -0.066 4.272 4.340 -0.002 0.000 0.231 126 R C 2.377 178.775 176.300 0.164 0.000 1.119 126 R CA 1.250 57.346 56.100 -0.007 0.000 0.970 126 R CB -0.249 30.033 30.300 -0.030 0.000 0.864 126 R HN 0.437 nan 8.270 nan 0.000 0.440 127 W N 1.128 122.445 121.300 0.029 0.000 2.388 127 W HA -0.027 4.631 4.660 -0.003 0.000 0.294 127 W C 2.079 178.638 176.519 0.066 0.000 1.212 127 W CA 0.226 57.595 57.345 0.039 0.000 1.271 127 W CB -0.661 28.826 29.460 0.045 0.000 1.126 127 W HN 0.012 nan 8.180 nan 0.000 0.535 128 R N 0.322 120.992 120.500 0.283 0.000 2.073 128 R HA -0.062 4.277 4.340 -0.002 0.000 0.234 128 R C 1.158 177.565 176.300 0.178 0.000 1.134 128 R CA 0.637 56.881 56.100 0.240 0.000 0.952 128 R CB -1.449 28.952 30.300 0.168 0.000 0.850 128 R HN 0.022 nan 8.270 nan 0.000 0.433 132 E N 0.665 120.846 120.200 -0.031 0.000 2.058 132 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 132 E C 1.990 178.587 176.600 -0.004 0.000 0.997 132 E CA 1.745 58.134 56.400 -0.018 0.000 0.801 132 E CB -0.159 29.575 29.700 0.057 0.000 0.746 132 E HN 0.758 nan 8.360 nan 0.000 0.450 133 Q N 0.415 120.206 119.800 -0.016 0.000 2.119 133 Q HA -0.187 4.152 4.340 -0.002 0.000 0.201 133 Q C 2.205 178.168 176.000 -0.061 0.000 0.972 133 Q CA 1.186 56.972 55.803 -0.027 0.000 0.847 133 Q CB -0.023 28.702 28.738 -0.022 0.000 0.903 133 Q HN 0.321 nan 8.270 nan 0.000 0.433 134 Q N -0.552 119.179 119.800 -0.115 0.000 2.050 134 Q HA -0.190 4.148 4.340 -0.002 0.000 0.202 134 Q C 1.697 177.539 176.000 -0.262 0.000 0.980 134 Q CA 1.454 57.123 55.803 -0.222 0.000 0.840 134 Q CB -0.167 28.376 28.738 -0.325 0.000 0.898 134 Q HN 0.462 nan 8.270 nan 0.000 0.424 135 W N 1.224 122.393 121.300 -0.219 0.000 2.358 135 W HA -0.175 4.484 4.660 -0.001 0.000 0.303 135 W C 2.230 178.658 176.519 -0.151 0.000 1.208 135 W CA 0.903 58.120 57.345 -0.214 0.000 1.274 135 W CB -0.031 29.239 29.460 -0.318 0.000 1.138 135 W HN 0.205 nan 8.180 nan 0.000 0.515 136 Q N -0.398 119.452 119.800 0.084 0.000 2.364 136 Q HA -0.100 4.239 4.340 -0.002 0.000 0.209 136 Q C 2.172 178.169 176.000 -0.006 0.000 0.977 136 Q CA 1.160 56.975 55.803 0.020 0.000 0.885 136 Q CB -0.320 28.414 28.738 -0.007 0.000 0.941 136 Q HN 0.314 nan 8.270 nan 0.000 0.464 137 A N 0.326 123.130 122.820 -0.027 0.000 2.123 137 A HA 0.059 4.378 4.320 -0.002 0.000 0.214 137 A C 0.949 178.511 177.584 -0.037 0.000 1.152 137 A CA -0.029 51.983 52.037 -0.042 0.000 0.728 137 A CB 0.310 19.271 19.000 -0.065 0.000 0.814 137 A HN 0.111 nan 8.150 nan 0.000 0.464 138 V N 2.744 122.640 119.914 -0.029 0.000 2.425 138 V HA 0.111 4.230 4.120 -0.002 0.000 0.276 138 V C -2.317 173.787 176.094 0.016 0.000 1.017 138 V CA -1.150 61.142 62.300 -0.013 0.000 1.062 138 V CB -0.101 31.729 31.823 0.012 0.000 0.997 138 V HN 0.258 nan 8.190 nan 0.000 0.476 139 P HA 0.117 nan 4.420 nan 0.000 0.264 139 P C 0.472 177.793 177.300 0.036 0.000 1.193 139 P CA 0.304 63.414 63.100 0.016 0.000 0.763 139 P CB 0.017 31.722 31.700 0.009 0.000 0.810 140 N N -1.208 117.512 118.700 0.033 0.000 2.828 140 N HA -0.219 4.519 4.740 -0.002 0.000 0.248 140 N C -0.323 175.233 175.510 0.077 0.000 1.044 140 N CA 0.079 53.157 53.050 0.047 0.000 0.851 140 N CB -1.598 36.916 38.487 0.046 0.000 1.136 140 N HN 0.268 nan 8.380 nan 0.000 0.572 141 L N 1.552 122.824 121.223 0.081 0.000 2.367 141 L HA 0.328 4.666 4.340 -0.002 0.000 0.275 141 L C -1.836 175.064 176.870 0.051 0.000 1.129 141 L CA -1.637 53.270 54.840 0.112 0.000 0.839 141 L CB 0.477 42.611 42.059 0.126 0.000 1.133 141 L HN -0.130 nan 8.230 nan 0.000 0.453 142 P HA 0.117 nan 4.420 nan 0.000 0.226 142 P C -0.757 176.480 177.300 -0.105 0.000 1.783 142 P CA -0.311 62.812 63.100 0.039 0.000 0.980 142 P CB -0.113 31.700 31.700 0.188 0.000 1.967 143 L N 2.506 123.599 121.223 -0.216 0.000 2.371 143 L HA 0.337 4.675 4.340 -0.002 0.000 0.272 143 L C -0.372 176.173 176.870 -0.541 0.000 1.124 143 L CA 0.015 54.693 54.840 -0.271 0.000 0.816 143 L CB 0.128 42.106 42.059 -0.135 0.000 1.129 143 L HN 0.240 nan 8.230 nan 0.000 0.448 144 H N 2.893 121.769 119.070 -0.323 0.000 2.759 144 H HA 0.606 5.161 4.556 -0.001 0.000 0.354 144 H C -1.042 174.057 175.328 -0.381 0.000 1.074 144 H CA -0.682 55.176 56.048 -0.317 0.000 1.226 144 H CB 1.801 31.422 29.762 -0.234 0.000 1.648 144 H HN 0.394 nan 8.280 nan 0.000 0.529 145 V N 3.957 123.687 119.914 -0.306 0.000 2.435 145 V HA 0.339 4.458 4.120 -0.002 0.000 0.290 145 V C -0.804 175.099 176.094 -0.318 0.000 1.030 145 V CA -0.601 61.599 62.300 -0.167 0.000 0.881 145 V CB 0.655 32.459 31.823 -0.033 0.000 0.983 145 V HN 0.591 nan 8.190 nan 0.000 0.445 146 F N 3.911 123.937 119.950 0.127 0.000 2.382 146 F HA 0.540 5.066 4.527 -0.002 0.000 0.361 146 F C 0.704 176.545 175.800 0.068 0.000 1.109 146 F CA -0.705 57.381 58.000 0.143 0.000 1.031 146 F CB 1.284 40.350 39.000 0.109 0.000 1.234 146 F HN 0.281 nan 8.300 nan 0.000 0.445 147 R N 4.633 125.267 120.500 0.223 0.000 2.248 147 R HA 0.407 4.746 4.340 -0.002 0.000 0.337 147 R C -0.783 175.620 176.300 0.172 0.000 1.106 147 R CA -0.367 55.825 56.100 0.153 0.000 0.959 147 R CB 0.468 30.843 30.300 0.126 0.000 1.075 147 R HN 0.603 nan 8.270 nan 0.000 0.480 148 L N 2.581 123.878 121.223 0.123 0.000 2.326 148 L HA 0.368 4.707 4.340 -0.002 0.000 0.278 148 L C 0.958 177.880 176.870 0.087 0.000 1.092 148 L CA -0.460 54.443 54.840 0.105 0.000 0.810 148 L CB 1.139 43.234 42.059 0.059 0.000 1.153 148 L HN 0.623 nan 8.230 nan 0.000 0.439 149 A N 2.392 125.269 122.820 0.095 0.000 2.260 149 A HA 0.549 4.868 4.320 -0.002 0.000 0.278 149 A C 0.648 178.248 177.584 0.026 0.000 1.269 149 A CA 0.071 52.150 52.037 0.069 0.000 0.824 149 A CB -0.133 18.924 19.000 0.095 0.000 1.238 149 A HN 0.779 nan 8.150 nan 0.000 0.507 150 G N -0.449 108.340 108.800 -0.019 0.000 2.299 150 G HA2 0.432 4.390 3.960 -0.002 0.000 0.256 150 G HA3 0.432 4.390 3.960 -0.002 0.000 0.256 150 G C -0.150 174.764 174.900 0.022 0.000 1.259 150 G CA -0.233 44.825 45.100 -0.070 0.000 0.943 150 G HN 0.543 nan 8.290 nan 0.000 0.479 151 I N 2.454 123.027 120.570 0.005 0.000 2.474 151 I HA 0.358 4.526 4.170 -0.002 0.000 0.287 151 I C 0.187 176.353 176.117 0.081 0.000 1.048 151 I CA -0.525 60.807 61.300 0.054 0.000 1.383 151 I CB 0.780 38.795 38.000 0.025 0.000 1.412 151 I HN 0.682 nan 8.210 nan 0.000 0.531 152 Y N 3.860 124.097 120.300 -0.105 0.000 2.644 152 Y HA 0.954 5.502 4.550 -0.002 0.000 0.338 152 Y C -0.193 175.542 175.900 -0.273 0.000 1.119 152 Y CA -0.693 57.309 58.100 -0.163 0.000 1.060 152 Y CB 1.902 40.287 38.460 -0.125 0.000 1.294 152 Y HN 0.730 nan 8.280 nan 0.000 0.472 153 G N 0.244 108.829 108.800 -0.358 0.000 2.333 153 G HA2 0.333 4.292 3.960 -0.002 0.000 0.288 153 G HA3 0.333 4.292 3.960 -0.002 0.000 0.288 153 G C -3.513 171.353 174.900 -0.056 0.000 1.286 153 G CA -1.286 43.498 45.100 -0.527 0.000 0.865 153 G HN 0.489 nan 8.290 nan 0.000 0.506 154 P HA 0.333 nan 4.420 nan 0.000 0.264 154 P C 1.076 178.473 177.300 0.161 0.000 1.193 154 P CA 2.100 65.255 63.100 0.091 0.000 0.763 154 P CB 0.859 32.598 31.700 0.065 0.000 0.810 155 G N 3.088 111.956 108.800 0.113 0.000 2.234 155 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.260 155 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.260 155 G C 0.628 175.532 174.900 0.007 0.000 0.987 155 G CA 0.164 45.319 45.100 0.091 0.000 0.625 155 G HN 0.646 nan 8.290 nan 0.000 0.532 156 R N 0.437 120.920 120.500 -0.029 0.000 2.835 156 R HA 0.531 4.870 4.340 -0.002 0.000 0.290 156 R C 0.577 176.858 176.300 -0.031 0.000 1.410 156 R CA 0.422 56.434 56.100 -0.148 0.000 1.590 156 R CB -0.115 29.907 30.300 -0.463 0.000 1.288 156 R HN 0.500 nan 8.270 nan 0.000 0.637 157 G N 0.282 109.098 108.800 0.025 0.000 2.816 157 G HA2 0.385 4.344 3.960 -0.002 0.000 0.288 157 G HA3 0.385 4.344 3.960 -0.002 0.000 0.288 157 G C -2.171 172.701 174.900 -0.046 0.000 1.334 157 G CA -0.956 44.179 45.100 0.059 0.000 0.978 157 G HN 0.131 nan 8.290 nan 0.000 0.493 158 P HA 0.154 nan 4.420 nan 0.000 0.251 158 P C 0.754 177.859 177.300 -0.325 0.000 1.223 158 P CA 0.210 63.121 63.100 -0.315 0.000 0.796 158 P CB 0.230 31.661 31.700 -0.449 0.000 1.068 159 F N 1.455 121.411 119.950 0.010 0.000 2.456 159 F HA -0.059 4.466 4.527 -0.002 0.000 0.298 159 F C 2.590 178.391 175.800 0.001 0.000 1.104 159 F CA 1.346 59.349 58.000 0.004 0.000 1.435 159 F CB -1.095 37.909 39.000 0.005 0.000 1.078 159 F HN -0.016 nan 8.300 nan 0.000 0.546 160 S N 0.159 115.941 115.700 0.136 0.000 2.428 160 S HA -0.200 4.268 4.470 -0.002 0.000 0.230 160 S C 1.899 176.520 174.600 0.035 0.000 1.014 160 S CA 0.886 59.131 58.200 0.075 0.000 0.957 160 S CB -0.523 62.707 63.200 0.050 0.000 0.784 160 S HN 0.460 nan 8.310 nan 0.000 0.499 161 K N 0.519 120.922 120.400 0.005 0.000 2.486 161 K HA 0.210 4.529 4.320 -0.002 0.000 0.194 161 K C 0.154 176.750 176.600 -0.007 0.000 1.033 161 K CA 0.027 56.304 56.287 -0.016 0.000 1.004 161 K CB -0.181 32.289 32.500 -0.051 0.000 0.798 161 K HN 0.417 nan 8.250 nan 0.000 0.495 162 L N -0.964 120.267 121.223 0.013 0.000 2.431 162 L HA 0.333 4.671 4.340 -0.002 0.000 0.260 162 L C 1.296 178.182 176.870 0.028 0.000 1.098 162 L CA 0.096 54.948 54.840 0.021 0.000 0.800 162 L CB 1.269 43.356 42.059 0.047 0.000 1.210 162 L HN 0.332 nan 8.230 nan 0.000 0.465 163 G N 0.206 109.021 108.800 0.023 0.000 2.245 163 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.264 163 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.264 163 G C 0.614 175.523 174.900 0.016 0.000 0.985 163 G CA 0.699 45.812 45.100 0.022 0.000 0.625 163 G HN 0.726 nan 8.290 nan 0.000 0.536 164 K N 0.459 120.867 120.400 0.013 0.000 2.514 164 K HA 0.530 4.849 4.320 -0.002 0.000 0.207 164 K C 1.219 177.823 176.600 0.007 0.000 1.035 164 K CA 0.280 56.573 56.287 0.010 0.000 1.113 164 K CB 0.812 33.318 32.500 0.010 0.000 0.846 164 K HN 1.656 nan 8.250 nan 0.000 0.491 165 G N 1.268 110.072 108.800 0.007 0.000 2.692 165 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.248 165 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.248 165 G C 0.631 175.533 174.900 0.004 0.000 1.340 165 G CA 0.224 45.327 45.100 0.005 0.000 0.896 165 G HN 0.916 nan 8.290 nan 0.000 0.570 166 G N -1.494 107.308 108.800 0.003 0.000 2.283 166 G HA2 0.064 4.022 3.960 -0.002 0.000 0.280 166 G HA3 0.064 4.022 3.960 -0.002 0.000 0.280 166 G C 0.418 175.320 174.900 0.004 0.000 1.029 166 G CA 1.428 46.529 45.100 0.003 0.000 0.840 166 G HN 2.175 nan 8.290 nan 0.000 0.505 167 I N -2.160 118.412 120.570 0.003 0.000 2.433 167 I HA 0.901 5.069 4.170 -0.002 0.000 0.292 167 I C 0.107 176.227 176.117 0.005 0.000 1.001 167 I CA -1.431 59.870 61.300 0.003 0.000 1.119 167 I CB 1.923 39.922 38.000 -0.002 0.000 1.289 167 I HN 0.221 nan 8.210 nan 0.000 0.438 168 R N 3.849 124.355 120.500 0.010 0.000 2.698 168 R HA 0.612 4.951 4.340 -0.002 0.000 0.275 168 R C -1.345 174.967 176.300 0.020 0.000 1.001 168 R CA -1.032 55.075 56.100 0.011 0.000 0.896 168 R CB 1.929 32.233 30.300 0.006 0.000 1.218 168 R HN 0.670 nan 8.270 nan 0.000 0.462 169 R N 2.062 122.572 120.500 0.017 0.000 2.198 169 R HA 0.356 4.695 4.340 -0.002 0.000 0.339 169 R C -0.144 176.171 176.300 0.025 0.000 1.020 169 R CA -0.733 55.383 56.100 0.027 0.000 0.864 169 R CB 0.916 31.226 30.300 0.018 0.000 1.105 169 R HN 0.413 nan 8.270 nan 0.000 0.463 170 I N 5.250 125.848 120.570 0.047 0.000 2.396 170 I HA 0.138 4.307 4.170 -0.002 0.000 0.289 170 I C 0.324 176.441 176.117 0.000 0.000 1.056 170 I CA -0.392 60.904 61.300 -0.007 0.000 1.365 170 I CB 0.748 38.694 38.000 -0.090 0.000 1.407 170 I HN 0.455 nan 8.210 nan 0.000 0.509 171 I N 6.378 126.942 120.570 -0.011 0.000 2.307 171 I HA 0.240 4.409 4.170 -0.002 0.000 0.287 171 I C 0.268 176.387 176.117 0.003 0.000 1.054 171 I CA -0.820 60.480 61.300 -0.000 0.000 1.218 171 I CB 0.652 38.652 38.000 0.001 0.000 1.398 171 I HN 0.470 nan 8.210 nan 0.000 0.475 172 K N 8.916 129.295 120.400 -0.036 0.000 2.265 172 K HA 0.574 4.892 4.320 -0.002 0.000 0.267 172 K C -2.694 173.850 176.600 -0.093 0.000 0.994 172 K CA -1.651 54.573 56.287 -0.105 0.000 0.860 172 K CB 1.282 33.631 32.500 -0.252 0.000 1.099 172 K HN 0.141 nan 8.250 nan 0.000 0.448 173 P HA 0.088 nan 4.420 nan 0.000 0.263 173 P C 0.411 177.657 177.300 -0.090 0.000 1.195 173 P CA 0.751 63.815 63.100 -0.061 0.000 0.762 173 P CB 0.841 32.520 31.700 -0.036 0.000 0.799 174 G N 1.841 110.585 108.800 -0.093 0.000 2.245 174 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.264 174 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.264 174 G C 0.375 175.178 174.900 -0.163 0.000 0.985 174 G CA 0.151 45.186 45.100 -0.110 0.000 0.625 174 G HN 0.656 nan 8.290 nan 0.000 0.536 175 Q N 0.787 120.468 119.800 -0.199 0.000 2.311 175 Q HA 0.497 4.835 4.340 -0.002 0.000 0.272 175 Q C 0.390 176.145 176.000 -0.409 0.000 1.012 175 Q CA 0.501 56.114 55.803 -0.317 0.000 0.891 175 Q CB 1.145 29.684 28.738 -0.332 0.000 1.201 175 Q HN 1.304 nan 8.270 nan 0.000 0.391 176 V N 1.132 120.768 119.914 -0.464 0.000 2.962 176 V HA 0.760 4.879 4.120 -0.002 0.000 0.313 176 V C -1.089 174.701 176.094 -0.506 0.000 1.099 176 V CA -1.014 61.017 62.300 -0.448 0.000 0.971 176 V CB 1.735 33.390 31.823 -0.279 0.000 1.028 176 V HN 0.605 nan 8.190 nan 0.000 0.430 177 F N 0.367 120.201 119.950 -0.193 0.000 2.546 177 F HA 0.773 5.299 4.527 -0.002 0.000 0.320 177 F C 0.646 176.356 175.800 -0.151 0.000 1.076 177 F CA -0.860 57.026 58.000 -0.189 0.000 0.928 177 F CB 2.298 41.162 39.000 -0.226 0.000 1.189 177 F HN 0.616 nan 8.300 nan 0.000 0.465 178 S N 2.546 118.313 115.700 0.112 0.000 2.554 178 S HA 0.734 5.203 4.470 -0.002 0.000 0.278 178 S C -0.239 174.390 174.600 0.049 0.000 1.242 178 S CA -0.854 57.380 58.200 0.056 0.000 1.051 178 S CB 1.059 64.293 63.200 0.056 0.000 0.986 178 S HN 0.466 nan 8.310 nan 0.000 0.502 179 R N 0.873 121.420 120.500 0.078 0.000 2.854 179 R HA 0.745 5.084 4.340 -0.002 0.000 0.271 179 R C -1.424 175.012 176.300 0.227 0.000 0.994 179 R CA -0.912 55.258 56.100 0.117 0.000 0.945 179 R CB 1.611 31.937 30.300 0.043 0.000 1.194 179 R HN 0.499 nan 8.270 nan 0.000 0.476 180 I N 0.215 120.965 120.570 0.300 0.000 2.692 180 I HA 0.200 4.369 4.170 -0.002 0.000 0.293 180 I C -1.051 175.206 176.117 0.234 0.000 1.200 180 I CA -0.579 60.893 61.300 0.287 0.000 1.036 180 I CB 1.947 40.053 38.000 0.176 0.000 1.258 180 I HN 0.637 nan 8.210 nan 0.000 0.421 181 H N 5.280 124.357 119.070 0.013 0.000 2.683 181 H HA 0.235 4.790 4.556 -0.002 0.000 0.339 181 H C 0.859 176.104 175.328 -0.138 0.000 1.081 181 H CA 0.615 56.434 56.048 -0.382 0.000 1.432 181 H CB 1.532 31.092 29.762 -0.337 0.000 1.462 181 H HN 0.526 nan 8.280 nan 0.000 0.557 182 V N 4.367 124.126 119.914 -0.258 0.000 2.469 182 V HA -0.205 3.913 4.120 -0.002 0.000 0.251 182 V C 1.740 177.860 176.094 0.044 0.000 1.064 182 V CA 2.122 64.379 62.300 -0.072 0.000 1.066 182 V CB -0.331 31.410 31.823 -0.137 0.000 0.667 182 V HN 0.833 nan 8.190 nan 0.000 0.461 183 E N -0.190 120.200 120.200 0.316 0.000 2.110 183 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 183 E C 1.971 178.615 176.600 0.074 0.000 0.988 183 E CA 1.542 58.049 56.400 0.179 0.000 0.804 183 E CB -0.345 29.488 29.700 0.222 0.000 0.745 183 E HN 0.681 nan 8.360 nan 0.000 0.458 184 D N 0.331 120.809 120.400 0.130 0.000 2.183 184 D HA -0.043 4.595 4.640 -0.002 0.000 0.203 184 D C 2.114 178.419 176.300 0.007 0.000 0.969 184 D CA 0.366 54.399 54.000 0.055 0.000 0.842 184 D CB -0.084 40.782 40.800 0.110 0.000 0.957 184 D HN 0.218 nan 8.370 nan 0.000 0.484 185 I N 1.307 121.880 120.570 0.005 0.000 2.226 185 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 185 I C 2.532 178.565 176.117 -0.140 0.000 1.100 185 I CA 1.044 62.307 61.300 -0.061 0.000 1.374 185 I CB -0.276 37.687 38.000 -0.062 0.000 1.057 185 I HN -0.086 nan 8.210 nan 0.000 0.413 186 A N 0.154 122.896 122.820 -0.131 0.000 1.908 186 A HA -0.263 4.055 4.320 -0.002 0.000 0.218 186 A C 2.306 179.775 177.584 -0.192 0.000 1.181 186 A CA 1.611 53.539 52.037 -0.181 0.000 0.627 186 A CB -0.627 18.278 19.000 -0.159 0.000 0.818 186 A HN 0.473 nan 8.150 nan 0.000 0.445 187 Q N -0.578 119.138 119.800 -0.139 0.000 2.061 187 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 187 Q C 2.253 178.162 176.000 -0.151 0.000 0.984 187 Q CA 1.863 57.586 55.803 -0.134 0.000 0.846 187 Q CB -0.382 28.300 28.738 -0.093 0.000 0.902 187 Q HN 0.520 nan 8.270 nan 0.000 0.421 188 V N 1.308 121.139 119.914 -0.138 0.000 2.295 188 V HA -0.280 3.838 4.120 -0.002 0.000 0.246 188 V C 2.324 178.276 176.094 -0.235 0.000 1.049 188 V CA 1.575 63.792 62.300 -0.139 0.000 1.024 188 V CB -0.589 31.191 31.823 -0.072 0.000 0.648 188 V HN 0.339 nan 8.190 nan 0.000 0.447 189 L N 0.011 121.014 121.223 -0.366 0.000 2.012 189 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 189 L C 2.766 179.356 176.870 -0.466 0.000 1.073 189 L CA 1.775 56.331 54.840 -0.474 0.000 0.748 189 L CB -0.884 40.898 42.059 -0.462 0.000 0.891 189 L HN 0.379 nan 8.230 nan 0.000 0.431 190 A N -0.021 122.558 122.820 -0.401 0.000 1.883 190 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 190 A C 2.531 179.932 177.584 -0.306 0.000 1.186 190 A CA 1.893 53.691 52.037 -0.399 0.000 0.624 190 A CB -0.785 18.027 19.000 -0.312 0.000 0.822 190 A HN 0.426 nan 8.150 nan 0.000 0.444 191 A N -0.703 121.986 122.820 -0.217 0.000 1.902 191 A HA 0.037 4.356 4.320 -0.002 0.000 0.217 191 A C 1.925 179.433 177.584 -0.127 0.000 1.181 191 A CA 1.568 53.519 52.037 -0.142 0.000 0.623 191 A CB -0.923 18.014 19.000 -0.105 0.000 0.818 191 A HN 0.576 nan 8.150 nan 0.000 0.443 195 R N 1.147 121.675 120.500 0.048 0.000 2.724 195 R HA 0.395 4.733 4.340 -0.002 0.000 0.284 195 R C -3.006 173.419 176.300 0.207 0.000 1.481 195 R CA -1.619 54.549 56.100 0.114 0.000 1.652 195 R CB 0.867 31.226 30.300 0.099 0.000 1.175 195 R HN 0.222 nan 8.270 nan 0.000 0.613 196 P HA -0.012 nan 4.420 nan 0.000 0.268 196 P C -0.560 177.030 177.300 0.485 0.000 1.205 196 P CA 0.187 63.572 63.100 0.474 0.000 0.771 196 P CB 0.627 32.601 31.700 0.456 0.000 0.858 197 D N 2.702 123.532 120.400 0.717 0.000 2.586 197 D HA 0.251 4.890 4.640 -0.002 0.000 0.254 197 D C -2.649 173.661 176.300 0.016 0.000 1.248 197 D CA -2.287 51.905 54.000 0.320 0.000 0.843 197 D CB 0.054 41.042 40.800 0.313 0.000 1.332 197 D HN 0.027 nan 8.370 nan 0.000 0.523 198 P HA 0.205 nan 4.420 nan 0.000 0.258 198 P C 0.980 178.133 177.300 -0.246 0.000 1.172 198 P CA 1.102 64.042 63.100 -0.265 0.000 0.762 198 P CB 0.714 32.372 31.700 -0.070 0.000 0.764 199 G N 2.111 110.705 108.800 -0.344 0.000 2.213 199 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.236 199 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.236 199 G C 0.430 175.179 174.900 -0.251 0.000 0.991 199 G CA -0.074 44.889 45.100 -0.228 0.000 0.629 199 G HN 0.839 nan 8.290 nan 0.000 0.517 200 A N -0.062 122.571 122.820 -0.312 0.000 2.445 200 A HA 0.662 4.980 4.320 -0.002 0.000 0.242 200 A C 0.383 177.657 177.584 -0.517 0.000 1.075 200 A CA 0.638 52.438 52.037 -0.394 0.000 0.777 200 A CB 0.931 19.706 19.000 -0.374 0.000 1.013 200 A HN 1.195 nan 8.150 nan 0.000 0.493 201 V N 2.259 121.825 119.914 -0.580 0.000 2.555 201 V HA 0.495 4.613 4.120 -0.002 0.000 0.302 201 V C -1.230 174.505 176.094 -0.598 0.000 1.038 201 V CA -0.281 61.746 62.300 -0.455 0.000 0.887 201 V CB 1.168 32.872 31.823 -0.198 0.000 0.991 201 V HN 0.751 nan 8.190 nan 0.000 0.434 202 Y N 1.825 122.065 120.300 -0.099 0.000 2.373 202 Y HA 0.408 4.957 4.550 -0.002 0.000 0.336 202 Y C 0.396 176.364 175.900 0.114 0.000 0.979 202 Y CA -0.764 57.351 58.100 0.025 0.000 1.080 202 Y CB 1.399 39.895 38.460 0.060 0.000 1.190 202 Y HN 0.594 nan 8.280 nan 0.000 0.446 203 N N 1.824 120.693 118.700 0.283 0.000 2.497 203 N HA 0.375 5.114 4.740 -0.002 0.000 0.268 203 N C -1.261 174.412 175.510 0.272 0.000 1.171 203 N CA -0.221 52.991 53.050 0.270 0.000 0.948 203 N CB 0.959 39.584 38.487 0.231 0.000 1.069 203 N HN 0.248 nan 8.380 nan 0.000 0.460 204 V N 3.030 123.094 119.914 0.250 0.000 2.289 204 V HA 0.353 4.471 4.120 -0.002 0.000 0.272 204 V C -0.125 176.074 176.094 0.176 0.000 1.026 204 V CA -0.625 61.805 62.300 0.216 0.000 0.807 204 V CB -0.427 31.529 31.823 0.220 0.000 1.044 204 V HN 0.898 nan 8.190 nan 0.000 0.443 205 C N 1.262 120.665 119.300 0.171 0.000 3.288 205 C HA 0.881 5.340 4.460 -0.002 0.000 0.318 205 C C -0.205 174.888 174.990 0.173 0.000 1.356 205 C CA -0.839 58.279 59.018 0.166 0.000 1.359 205 C CB 1.673 29.506 27.740 0.155 0.000 1.688 205 C HN 0.729 nan 8.230 nan 0.000 0.467 206 D N 0.202 120.715 120.400 0.188 0.000 2.440 206 D HA 0.251 4.890 4.640 -0.002 0.000 0.269 206 D C 0.298 176.706 176.300 0.181 0.000 1.249 206 D CA -0.096 54.018 54.000 0.191 0.000 1.055 206 D CB 0.202 41.144 40.800 0.236 0.000 1.104 206 D HN 0.551 nan 8.370 nan 0.000 0.561 207 D N -1.535 118.967 120.400 0.170 0.000 2.347 207 D HA 0.010 4.649 4.640 -0.002 0.000 0.213 207 D C -0.180 176.241 176.300 0.201 0.000 0.985 207 D CA 0.546 54.646 54.000 0.167 0.000 0.879 207 D CB 0.099 40.970 40.800 0.118 0.000 0.919 207 D HN 0.582 nan 8.370 nan 0.000 0.526 208 E N 0.966 121.279 120.200 0.188 0.000 2.675 208 E HA 0.248 4.596 4.350 -0.002 0.000 0.236 208 E C -2.667 174.005 176.600 0.119 0.000 1.059 208 E CA -2.178 54.328 56.400 0.176 0.000 0.775 208 E CB 1.322 31.131 29.700 0.183 0.000 1.356 208 E HN -0.206 nan 8.360 nan 0.000 0.403 209 P HA -0.093 nan 4.420 nan 0.000 0.262 209 P C -1.155 176.103 177.300 -0.070 0.000 1.182 209 P CA 0.110 63.177 63.100 -0.055 0.000 0.761 209 P CB 0.845 32.425 31.700 -0.199 0.000 0.795 210 V N 5.729 125.568 119.914 -0.124 0.000 2.760 210 V HA 0.500 4.619 4.120 -0.002 0.000 0.309 210 V C -2.637 173.301 176.094 -0.260 0.000 1.077 210 V CA -2.888 59.287 62.300 -0.208 0.000 0.910 210 V CB 2.513 34.105 31.823 -0.385 0.000 1.008 210 V HN 0.318 nan 8.190 nan 0.000 0.424 211 P HA 0.217 nan 4.420 nan 0.000 0.267 211 P C -2.139 175.018 177.300 -0.238 0.000 1.209 211 P CA -1.090 61.852 63.100 -0.262 0.000 0.763 211 P CB 0.352 31.944 31.700 -0.180 0.000 0.816 212 P HA -0.236 nan 4.420 nan 0.000 0.218 212 P C 1.308 178.575 177.300 -0.054 0.000 1.148 212 P CA 1.607 64.686 63.100 -0.035 0.000 0.822 212 P CB -0.132 31.676 31.700 0.180 0.000 0.784 213 Q N -0.194 119.580 119.800 -0.042 0.000 2.291 213 Q HA -0.150 4.189 4.340 -0.002 0.000 0.205 213 Q C 0.983 176.956 176.000 -0.046 0.000 0.970 213 Q CA 1.446 57.236 55.803 -0.023 0.000 0.876 213 Q CB -0.989 27.746 28.738 -0.006 0.000 0.935 213 Q HN 0.202 nan 8.270 nan 0.000 0.455 214 D N 0.876 121.211 120.400 -0.108 0.000 2.194 214 D HA -0.018 4.620 4.640 -0.002 0.000 0.204 214 D C 2.114 178.355 176.300 -0.098 0.000 0.964 214 D CA 0.677 54.618 54.000 -0.098 0.000 0.846 214 D CB 0.162 40.858 40.800 -0.172 0.000 0.962 214 D HN 0.105 nan 8.370 nan 0.000 0.490 215 V N 1.086 120.851 119.914 -0.248 0.000 2.270 215 V HA -0.194 3.925 4.120 -0.002 0.000 0.245 215 V C 2.502 178.585 176.094 -0.020 0.000 1.043 215 V CA 1.065 63.263 62.300 -0.171 0.000 1.014 215 V CB -0.377 31.283 31.823 -0.272 0.000 0.645 215 V HN 0.174 nan 8.190 nan 0.000 0.447 216 I N 0.640 121.176 120.570 -0.056 0.000 2.151 216 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 216 I C 2.702 178.821 176.117 0.003 0.000 1.080 216 I CA 1.738 63.011 61.300 -0.044 0.000 1.339 216 I CB -0.624 37.358 38.000 -0.030 0.000 1.039 216 I HN 0.316 nan 8.210 nan 0.000 0.409 217 A N -0.083 122.763 122.820 0.043 0.000 1.908 217 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 217 A C 2.292 179.966 177.584 0.150 0.000 1.181 217 A CA 1.693 53.780 52.037 0.083 0.000 0.627 217 A CB -1.029 18.025 19.000 0.090 0.000 0.818 217 A HN 0.506 nan 8.150 nan 0.000 0.445 218 Y N 0.454 120.799 120.300 0.075 0.000 2.242 218 Y HA 0.011 4.560 4.550 -0.002 0.000 0.291 218 Y C 2.669 178.627 175.900 0.096 0.000 1.137 218 Y CA 0.680 58.852 58.100 0.120 0.000 1.181 218 Y CB -0.576 38.030 38.460 0.243 0.000 0.989 218 Y HN 0.315 nan 8.280 nan 0.000 0.527 219 A N 0.155 122.975 122.820 -0.000 0.000 1.902 219 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 219 A C 2.458 180.033 177.584 -0.015 0.000 1.181 219 A CA 1.930 53.870 52.037 -0.162 0.000 0.623 219 A CB -1.411 17.311 19.000 -0.464 0.000 0.818 219 A HN 0.514 nan 8.150 nan 0.000 0.443 220 A N -0.358 122.453 122.820 -0.016 0.000 1.877 220 A HA -0.191 4.127 4.320 -0.002 0.000 0.216 220 A C 2.043 179.633 177.584 0.011 0.000 1.186 220 A CA 1.836 53.882 52.037 0.016 0.000 0.620 220 A CB -0.604 18.404 19.000 0.015 0.000 0.822 220 A HN 0.683 nan 8.150 nan 0.000 0.443 221 E N -0.052 120.139 120.200 -0.015 0.000 2.058 221 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 221 E C 1.924 178.473 176.600 -0.086 0.000 0.997 221 E CA 1.399 57.776 56.400 -0.038 0.000 0.801 221 E CB -0.268 29.419 29.700 -0.020 0.000 0.746 221 E HN 0.614 nan 8.360 nan 0.000 0.450 222 L N 0.213 121.335 121.223 -0.168 0.000 2.127 222 L HA -0.204 4.135 4.340 -0.002 0.000 0.211 222 L C 2.585 179.440 176.870 -0.025 0.000 1.089 222 L CA 1.229 55.995 54.840 -0.123 0.000 0.757 222 L CB -0.172 41.832 42.059 -0.092 0.000 0.899 222 L HN 0.224 nan 8.230 nan 0.000 0.434 223 Q N -0.074 119.753 119.800 0.046 0.000 2.360 223 Q HA 0.109 4.447 4.340 -0.002 0.000 0.202 223 Q C 1.136 177.148 176.000 0.020 0.000 0.915 223 Q CA 0.648 56.481 55.803 0.051 0.000 0.943 223 Q CB 0.465 29.285 28.738 0.137 0.000 1.064 223 Q HN 0.377 nan 8.270 nan 0.000 0.511 224 G N 0.505 109.310 108.800 0.008 0.000 2.221 224 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.265 224 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.265 224 G C -0.380 174.528 174.900 0.013 0.000 1.041 224 G CA 0.552 45.655 45.100 0.006 0.000 0.807 224 G HN 0.301 nan 8.290 nan 0.000 0.502 225 L N -0.466 120.769 121.223 0.020 0.000 2.334 225 L HA 0.572 4.911 4.340 -0.002 0.000 0.270 225 L C -1.741 175.140 176.870 0.019 0.000 1.018 225 L CA -2.543 52.309 54.840 0.021 0.000 0.811 225 L CB 1.359 43.434 42.059 0.028 0.000 1.271 225 L HN -0.116 nan 8.230 nan 0.000 0.443 226 P HA 0.050 nan 4.420 nan 0.000 0.269 226 P C -0.660 176.650 177.300 0.017 0.000 1.209 226 P CA -0.498 62.611 63.100 0.016 0.000 0.776 226 P CB 0.440 32.148 31.700 0.013 0.000 0.876 227 L N 5.803 127.038 121.223 0.020 0.000 2.562 227 L HA 0.198 4.537 4.340 -0.002 0.000 0.271 227 L C -2.114 174.765 176.870 0.015 0.000 1.167 227 L CA -1.354 53.499 54.840 0.021 0.000 0.917 227 L CB -0.933 41.142 42.059 0.026 0.000 1.187 227 L HN 0.302 nan 8.230 nan 0.000 0.482 228 P HA 0.118 nan 4.420 nan 0.000 0.267 228 P C -2.564 174.742 177.300 0.009 0.000 1.200 228 P CA -0.757 62.349 63.100 0.009 0.000 0.772 228 P CB -0.335 31.368 31.700 0.006 0.000 0.855 229 P HA 0.137 nan 4.420 nan 0.000 0.271 229 P C -0.954 176.348 177.300 0.004 0.000 1.218 229 P CA 0.005 63.107 63.100 0.004 0.000 0.780 229 P CB 0.576 32.277 31.700 0.002 0.000 0.901 230 A N 2.366 125.187 122.820 0.002 0.000 2.312 230 A HA 0.665 4.984 4.320 -0.002 0.000 0.328 230 A C -0.188 177.393 177.584 -0.005 0.000 1.158 230 A CA -0.556 51.481 52.037 0.001 0.000 0.821 230 A CB 1.001 20.002 19.000 0.002 0.000 1.170 230 A HN 0.453 nan 8.150 nan 0.000 0.490 231 V N -0.488 119.421 119.914 -0.010 0.000 2.760 231 V HA 0.523 4.641 4.120 -0.002 0.000 0.309 231 V C -1.036 175.044 176.094 -0.022 0.000 1.077 231 V CA -1.137 61.151 62.300 -0.020 0.000 0.910 231 V CB 1.709 33.514 31.823 -0.030 0.000 1.008 231 V HN 0.720 nan 8.190 nan 0.000 0.424 232 D N 2.499 122.887 120.400 -0.021 0.000 2.424 232 D HA 0.147 4.785 4.640 -0.002 0.000 0.244 232 D C 0.672 176.962 176.300 -0.018 0.000 1.134 232 D CA 0.155 54.152 54.000 -0.004 0.000 0.881 232 D CB 1.054 41.852 40.800 -0.004 0.000 1.191 232 D HN 0.727 nan 8.370 nan 0.000 0.445 233 F N 2.691 122.555 119.950 -0.144 0.000 2.087 233 F HA -0.296 4.230 4.527 -0.002 0.000 0.299 233 F C 1.817 177.536 175.800 -0.136 0.000 1.100 233 F CA 1.819 59.694 58.000 -0.208 0.000 1.226 233 F CB 0.161 39.018 39.000 -0.238 0.000 0.983 233 F HN 0.371 nan 8.300 nan 0.000 0.479 234 D N -0.313 119.925 120.400 -0.271 0.000 2.352 234 D HA -0.094 4.545 4.640 -0.002 0.000 0.232 234 D C 1.111 177.265 176.300 -0.243 0.000 1.055 234 D CA 0.558 54.350 54.000 -0.347 0.000 0.891 234 D CB -0.198 40.547 40.800 -0.092 0.000 0.897 234 D HN 0.344 nan 8.370 nan 0.000 0.529 235 K N -0.778 119.496 120.400 -0.209 0.000 2.477 235 K HA 0.361 4.680 4.320 -0.002 0.000 0.208 235 K C 1.267 177.782 176.600 -0.142 0.000 1.117 235 K CA 0.274 56.476 56.287 -0.142 0.000 1.039 235 K CB 1.125 33.574 32.500 -0.084 0.000 0.937 235 K HN 0.072 nan 8.250 nan 0.000 0.570 236 A N 0.989 123.692 122.820 -0.195 0.000 2.238 236 A HA 0.008 4.327 4.320 -0.002 0.000 0.208 236 A C -0.014 177.494 177.584 -0.126 0.000 1.177 236 A CA 0.422 52.372 52.037 -0.147 0.000 0.804 236 A CB -0.344 18.562 19.000 -0.157 0.000 0.823 236 A HN 0.385 nan 8.150 nan 0.000 0.482 237 D N -0.437 119.874 120.400 -0.149 0.000 3.091 237 D HA -0.147 4.492 4.640 -0.002 0.000 0.215 237 D C -0.459 175.788 176.300 -0.088 0.000 1.214 237 D CA 0.662 54.594 54.000 -0.114 0.000 0.870 237 D CB -1.246 39.508 40.800 -0.076 0.000 0.874 237 D HN 0.439 nan 8.370 nan 0.000 0.393 238 L N 1.182 122.341 121.223 -0.106 0.000 2.360 238 L HA 0.486 4.825 4.340 -0.002 0.000 0.271 238 L C 1.502 178.357 176.870 -0.026 0.000 1.057 238 L CA -0.765 54.049 54.840 -0.043 0.000 0.803 238 L CB 1.437 43.486 42.059 -0.017 0.000 1.207 238 L HN 0.337 nan 8.230 nan 0.000 0.445 239 T N -0.353 114.204 114.554 0.005 0.000 2.856 239 T HA 0.236 4.585 4.350 -0.002 0.000 0.306 239 T C -2.236 172.464 174.700 -0.001 0.000 1.062 239 T CA -1.211 60.889 62.100 0.001 0.000 1.083 239 T CB 0.531 69.407 68.868 0.014 0.000 0.984 239 T HN 0.270 nan 8.240 nan 0.000 0.542 243 R N 1.518 122.132 120.500 0.190 0.000 2.115 243 R HA -0.111 4.228 4.340 -0.002 0.000 0.230 243 R C 2.141 178.592 176.300 0.251 0.000 1.111 243 R CA 2.353 58.633 56.100 0.299 0.000 0.976 243 R CB -0.221 30.169 30.300 0.150 0.000 0.870 243 R HN 0.646 nan 8.270 nan 0.000 0.445 244 S N -0.349 115.336 115.700 -0.025 0.000 2.442 244 S HA -0.111 4.357 4.470 -0.002 0.000 0.236 244 S C 1.513 176.028 174.600 -0.142 0.000 1.007 244 S CA 0.756 58.859 58.200 -0.160 0.000 0.965 244 S CB -0.381 62.594 63.200 -0.376 0.000 0.773 244 S HN 0.335 nan 8.310 nan 0.000 0.504 245 F N 0.298 120.306 119.950 0.097 0.000 2.558 245 F HA 0.286 4.811 4.527 -0.002 0.000 0.298 245 F C 1.190 176.991 175.800 0.002 0.000 1.119 245 F CA -0.125 57.852 58.000 -0.038 0.000 1.451 245 F CB -0.585 38.292 39.000 -0.204 0.000 1.091 245 F HN 0.232 nan 8.300 nan 0.000 0.563 246 Y N -1.008 119.457 120.300 0.276 0.000 2.571 246 Y HA 0.109 4.658 4.550 -0.002 0.000 0.275 246 Y C 1.902 177.732 175.900 -0.117 0.000 1.179 246 Y CA 0.061 58.184 58.100 0.039 0.000 1.242 246 Y CB -0.211 38.121 38.460 -0.213 0.000 1.126 246 Y HN 0.006 nan 8.280 nan 0.000 0.524 247 S N -1.657 114.106 115.700 0.105 0.000 2.540 247 S HA 0.228 4.696 4.470 -0.002 0.000 0.218 247 S C 0.152 174.768 174.600 0.026 0.000 0.977 247 S CA -0.301 57.928 58.200 0.049 0.000 0.918 247 S CB 0.150 63.384 63.200 0.058 0.000 0.806 247 S HN 0.284 nan 8.310 nan 0.000 0.496 248 E N 1.059 121.288 120.200 0.047 0.000 2.275 248 E HA 0.501 4.850 4.350 -0.002 0.000 0.270 248 E C -1.715 174.911 176.600 0.044 0.000 0.882 248 E CA -0.642 55.789 56.400 0.051 0.000 0.758 248 E CB 1.523 31.272 29.700 0.081 0.000 1.195 248 E HN 0.191 nan 8.360 nan 0.000 0.419 249 N N 2.968 121.677 118.700 0.015 0.000 2.410 249 N HA 0.239 4.978 4.740 -0.002 0.000 0.287 249 N C -1.707 173.788 175.510 -0.025 0.000 1.044 249 N CA -0.573 52.454 53.050 -0.037 0.000 0.881 249 N CB 0.995 39.424 38.487 -0.098 0.000 1.405 249 N HN 0.439 nan 8.380 nan 0.000 0.490 250 K N 1.671 122.026 120.400 -0.076 0.000 2.533 250 K HA 0.562 4.881 4.320 -0.002 0.000 0.284 250 K C -1.286 175.121 176.600 -0.321 0.000 1.025 250 K CA -0.701 55.489 56.287 -0.161 0.000 0.900 250 K CB 1.609 34.033 32.500 -0.126 0.000 1.519 250 K HN 0.459 nan 8.250 nan 0.000 0.432 251 R N 0.663 120.842 120.500 -0.536 0.000 2.534 251 R HA 0.538 4.877 4.340 -0.002 0.000 0.301 251 R C -0.942 175.046 176.300 -0.520 0.000 0.961 251 R CA -1.015 54.577 56.100 -0.847 0.000 0.871 251 R CB 2.269 31.382 30.300 -1.977 0.000 1.170 251 R HN 0.362 nan 8.270 nan 0.000 0.446 252 V N 4.108 123.893 119.914 -0.216 0.000 2.417 252 V HA 0.399 4.517 4.120 -0.002 0.000 0.291 252 V C 0.208 176.477 176.094 0.291 0.000 1.024 252 V CA -1.031 61.276 62.300 0.011 0.000 0.861 252 V CB 1.484 33.313 31.823 0.010 0.000 0.985 252 V HN 0.567 nan 8.190 nan 0.000 0.436 253 R N 3.784 124.451 120.500 0.278 0.000 2.490 253 R HA 0.234 4.573 4.340 -0.002 0.000 0.280 253 R C 0.344 176.736 176.300 0.153 0.000 1.077 253 R CA -0.154 56.075 56.100 0.216 0.000 1.065 253 R CB 0.483 30.837 30.300 0.090 0.000 1.003 253 R HN 0.916 nan 8.270 nan 0.000 0.470 254 N N 0.591 119.373 118.700 0.137 0.000 2.416 254 N HA 0.015 4.754 4.740 -0.002 0.000 0.267 254 N C -0.346 175.230 175.510 0.110 0.000 1.294 254 N CA -0.304 52.829 53.050 0.139 0.000 0.891 254 N CB 0.364 38.939 38.487 0.147 0.000 1.238 254 N HN 0.311 nan 8.380 nan 0.000 0.508 255 D N 0.886 121.334 120.400 0.080 0.000 2.144 255 D HA -0.148 4.490 4.640 -0.002 0.000 0.200 255 D C 1.649 178.005 176.300 0.093 0.000 0.978 255 D CA 0.717 54.753 54.000 0.059 0.000 0.833 255 D CB 0.287 41.101 40.800 0.022 0.000 0.961 255 D HN 0.413 nan 8.370 nan 0.000 0.470 256 R N 1.065 121.644 120.500 0.132 0.000 2.091 256 R HA -0.121 4.218 4.340 -0.002 0.000 0.238 256 R C 2.627 179.078 176.300 0.251 0.000 1.136 256 R CA 1.178 57.394 56.100 0.193 0.000 0.959 256 R CB -0.302 30.128 30.300 0.217 0.000 0.856 256 R HN 0.299 nan 8.270 nan 0.000 0.437 257 I N -1.628 119.085 120.570 0.237 0.000 2.493 257 I HA -0.177 3.992 4.170 -0.002 0.000 0.254 257 I C 1.506 177.674 176.117 0.085 0.000 1.160 257 I CA 1.377 62.765 61.300 0.147 0.000 1.445 257 I CB -0.234 37.840 38.000 0.125 0.000 1.086 257 I HN 0.040 nan 8.210 nan 0.000 0.433 258 K N 1.373 121.824 120.400 0.085 0.000 2.021 258 K HA -0.033 4.286 4.320 -0.002 0.000 0.205 258 K C 2.087 178.718 176.600 0.052 0.000 1.047 258 K CA 1.586 57.904 56.287 0.053 0.000 0.943 258 K CB -0.118 32.408 32.500 0.043 0.000 0.725 258 K HN 0.379 nan 8.250 nan 0.000 0.439 259 E N 0.622 120.861 120.200 0.065 0.000 2.158 259 E HA -0.118 4.231 4.350 -0.002 0.000 0.191 259 E C 1.760 178.404 176.600 0.074 0.000 0.982 259 E CA 0.872 57.307 56.400 0.058 0.000 0.823 259 E CB 0.253 29.984 29.700 0.052 0.000 0.766 259 E HN 0.314 nan 8.360 nan 0.000 0.468 260 E N 0.152 120.419 120.200 0.112 0.000 2.166 260 E HA 0.049 4.397 4.350 -0.002 0.000 0.192 260 E C 1.889 178.559 176.600 0.116 0.000 0.967 260 E CA 0.362 56.845 56.400 0.139 0.000 0.840 260 E CB 0.337 30.174 29.700 0.228 0.000 0.795 260 E HN 0.175 nan 8.360 nan 0.000 0.470 261 L N -0.387 120.887 121.223 0.086 0.000 2.554 261 L HA 0.241 4.579 4.340 -0.002 0.000 0.225 261 L C 1.299 178.176 176.870 0.010 0.000 1.104 261 L CA 0.424 55.279 54.840 0.026 0.000 0.866 261 L CB 0.225 42.252 42.059 -0.054 0.000 1.047 261 L HN 0.297 nan 8.230 nan 0.000 0.468 262 G N 0.796 109.608 108.800 0.021 0.000 2.143 262 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.248 262 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.248 262 G C 0.269 175.164 174.900 -0.008 0.000 0.991 262 G CA 0.126 45.230 45.100 0.007 0.000 0.689 262 G HN 0.115 nan 8.290 nan 0.000 0.522 263 V N 0.462 120.371 119.914 -0.008 0.000 2.637 263 V HA 0.437 4.556 4.120 -0.002 0.000 0.296 263 V C 0.984 177.070 176.094 -0.013 0.000 1.046 263 V CA 0.311 62.600 62.300 -0.019 0.000 1.066 263 V CB 1.426 33.240 31.823 -0.015 0.000 0.968 263 V HN 0.479 nan 8.190 nan 0.000 0.483 264 R N 4.870 125.352 120.500 -0.031 0.000 2.388 264 R HA 0.472 4.811 4.340 -0.002 0.000 0.314 264 R C -0.854 175.415 176.300 -0.052 0.000 0.959 264 R CA -0.715 55.365 56.100 -0.033 0.000 0.851 264 R CB 0.823 31.098 30.300 -0.041 0.000 1.168 264 R HN 0.717 nan 8.270 nan 0.000 0.472 265 L N 5.444 126.648 121.223 -0.031 0.000 2.540 265 L HA -0.030 4.309 4.340 -0.002 0.000 0.276 265 L C 1.215 178.009 176.870 -0.125 0.000 1.212 265 L CA 0.430 55.247 54.840 -0.039 0.000 0.893 265 L CB 0.561 42.635 42.059 0.024 0.000 1.138 265 L HN 0.713 nan 8.230 nan 0.000 0.491 266 K N 2.796 123.052 120.400 -0.240 0.000 2.155 266 K HA -0.057 4.261 4.320 -0.002 0.000 0.203 266 K C -0.414 175.763 176.600 -0.706 0.000 1.052 266 K CA 1.278 57.236 56.287 -0.548 0.000 0.948 266 K CB 0.101 32.109 32.500 -0.819 0.000 0.728 266 K HN 0.395 nan 8.250 nan 0.000 0.448 267 Y N 0.326 120.591 120.300 -0.058 0.000 2.705 267 Y HA 0.204 4.753 4.550 -0.002 0.000 0.355 267 Y C -2.014 173.933 175.900 0.079 0.000 1.039 267 Y CA -2.570 55.531 58.100 0.002 0.000 1.233 267 Y CB 1.041 39.491 38.460 -0.017 0.000 1.103 267 Y HN -0.020 nan 8.280 nan 0.000 0.624 268 P HA -0.125 nan 4.420 nan 0.000 0.222 268 P C -0.476 176.923 177.300 0.166 0.000 1.147 268 P CA 1.214 64.392 63.100 0.129 0.000 0.790 268 P CB 0.508 32.249 31.700 0.069 0.000 0.780 269 N N -2.323 116.488 118.700 0.184 0.000 2.825 269 N HA 0.083 4.822 4.740 -0.002 0.000 0.253 269 N C 0.781 176.403 175.510 0.186 0.000 1.426 269 N CA -1.009 52.145 53.050 0.173 0.000 0.851 269 N CB -0.211 38.314 38.487 0.063 0.000 1.470 269 N HN -0.175 nan 8.380 nan 0.000 0.517 270 Y N -0.962 119.379 120.300 0.070 0.000 2.352 270 Y HA 0.190 4.739 4.550 -0.002 0.000 0.292 270 Y C 1.768 177.715 175.900 0.078 0.000 1.136 270 Y CA 0.510 58.616 58.100 0.011 0.000 1.227 270 Y CB -0.144 38.237 38.460 -0.132 0.000 0.991 270 Y HN 0.385 nan 8.280 nan 0.000 0.545 271 R N 0.921 120.943 120.500 -0.796 0.000 2.066 271 R HA -0.092 4.247 4.340 -0.002 0.000 0.232 271 R C 2.408 178.706 176.300 -0.004 0.000 1.131 271 R CA 1.949 57.703 56.100 -0.577 0.000 0.955 271 R CB -0.560 29.196 30.300 -0.906 0.000 0.851 271 R HN 0.505 nan 8.270 nan 0.000 0.432 272 V N -2.197 117.733 119.914 0.027 0.000 2.548 272 V HA 0.047 4.166 4.120 -0.002 0.000 0.249 272 V C 2.132 178.386 176.094 0.266 0.000 1.055 272 V CA 1.828 64.225 62.300 0.162 0.000 1.065 272 V CB -1.245 30.672 31.823 0.157 0.000 0.681 272 V HN 0.331 nan 8.190 nan 0.000 0.462 273 G N 0.569 109.542 108.800 0.288 0.000 2.421 273 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.216 273 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.216 273 G C 1.457 176.525 174.900 0.279 0.000 1.171 273 G CA 1.267 46.488 45.100 0.200 0.000 0.775 273 G HN 0.434 nan 8.290 nan 0.000 0.543 274 L N 0.738 122.180 121.223 0.365 0.000 2.093 274 L HA 0.034 4.373 4.340 -0.002 0.000 0.208 274 L C 2.788 179.890 176.870 0.386 0.000 1.085 274 L CA 1.504 56.607 54.840 0.438 0.000 0.755 274 L CB -0.621 41.712 42.059 0.456 0.000 0.904 274 L HN 0.347 nan 8.230 nan 0.000 0.435 275 E N -0.826 119.545 120.200 0.285 0.000 2.077 275 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 275 E C 2.240 178.898 176.600 0.097 0.000 0.989 275 E CA 1.143 57.641 56.400 0.164 0.000 0.800 275 E CB -0.262 29.536 29.700 0.164 0.000 0.746 275 E HN 0.520 nan 8.360 nan 0.000 0.452 276 A N 1.259 124.156 122.820 0.128 0.000 1.898 276 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 276 A C 2.202 179.821 177.584 0.059 0.000 1.181 276 A CA 0.880 52.976 52.037 0.098 0.000 0.620 276 A CB -0.569 18.530 19.000 0.165 0.000 0.819 276 A HN 0.122 nan 8.150 nan 0.000 0.442 277 L N -0.835 120.450 121.223 0.103 0.000 2.046 277 L HA -0.245 4.093 4.340 -0.002 0.000 0.208 277 L C 2.917 179.780 176.870 -0.012 0.000 1.077 277 L CA 1.811 56.732 54.840 0.134 0.000 0.747 277 L CB -0.433 41.818 42.059 0.321 0.000 0.896 277 L HN 0.586 nan 8.230 nan 0.000 0.432 278 Q N -0.119 119.552 119.800 -0.215 0.000 2.124 278 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 278 Q C 1.971 177.777 176.000 -0.323 0.000 0.977 278 Q CA 1.647 57.035 55.803 -0.690 0.000 0.850 278 Q CB 0.012 28.198 28.738 -0.919 0.000 0.901 278 Q HN 0.538 nan 8.270 nan 0.000 0.429 279 A N 0.292 123.016 122.820 -0.160 0.000 2.251 279 A HA -0.026 4.292 4.320 -0.002 0.000 0.209 279 A C 0.423 177.976 177.584 -0.051 0.000 1.187 279 A CA 0.765 52.748 52.037 -0.091 0.000 0.823 279 A CB 0.031 19.003 19.000 -0.047 0.000 0.846 279 A HN 0.602 nan 8.150 nan 0.000 0.486 280 D N -2.175 118.202 120.400 -0.038 0.000 2.751 280 D HA -0.146 4.493 4.640 -0.002 0.000 0.233 280 D C 0.141 176.449 176.300 0.013 0.000 1.149 280 D CA 0.974 54.972 54.000 -0.003 0.000 0.682 280 D CB -1.364 39.431 40.800 -0.010 0.000 1.068 280 D HN 0.763 nan 8.370 nan 0.000 0.429 281 A N -0.627 122.208 122.820 0.025 0.000 2.392 281 A HA 0.714 5.033 4.320 -0.002 0.000 0.283 281 A C 0.998 178.626 177.584 0.074 0.000 1.197 281 A CA 0.097 52.156 52.037 0.036 0.000 0.895 281 A CB 1.112 20.128 19.000 0.026 0.000 1.400 281 A HN 0.150 nan 8.150 nan 0.000 0.461 282 E N -0.871 119.370 120.200 0.067 0.000 2.127 282 E HA 0.071 4.420 4.350 -0.002 0.000 0.191 282 E C 0.501 177.168 176.600 0.111 0.000 0.964 282 E CA 0.898 57.350 56.400 0.088 0.000 0.832 282 E CB 0.041 29.755 29.700 0.023 0.000 0.790 282 E HN 0.789 nan 8.360 nan 0.000 0.465 283 T N 0.000 114.594 114.554 0.066 0.000 3.816 283 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 283 T CA 0.000 62.128 62.100 0.047 0.000 1.349 283 T CB 0.000 68.885 68.868 0.028 0.000 0.612 283 T HN 0.000 nan 8.240 nan 0.000 0.658