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 3fku_1_I DATA FIRST_RESID 4 DATA SEQUENCE EDQICIGYHA NNSTEQVDTI MEKNVTVTHA QDILEKKHNG KLcDLDGVKP DATA SEQUENCE LILRDcSVAG WLLGNPMcDE FINVPEWSYI VEKANPVNDL cYPGDFNDYE DATA SEQUENCE ELKHLLSRIN HFEKIQIIPK SSWSSHEASL GVSSAcPYQG KSSFFRNVVW DATA SEQUENCE LIKKNSTYPT IKRSYNNTNQ EDLLVLWGIH HPNDAAEQTK LYQNPTTYIS DATA SEQUENCE VGTSTLNQRL VPRIATRSKV NGQSGRMEFF WTILKPNDAI NFESNGNFIA DATA SEQUENCE PEYAYKIVKK GDSTIMKSEL EYGNcNTKcQ TPMGAINSSM PFHNIHPLTI DATA SEQUENCE GEcPKYVKSN RLVLATGLRN SPQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.600 176.600 -0.001 0.000 1.382 4 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 5 D N 2.630 123.029 120.400 -0.000 0.000 2.424 5 D HA 0.131 4.771 4.640 0.000 0.000 0.244 5 D C 0.032 176.332 176.300 0.000 0.000 1.134 5 D CA 0.860 54.860 54.000 0.000 0.000 0.881 5 D CB 0.590 41.390 40.800 0.000 0.000 1.191 5 D HN 0.132 nan 8.370 nan 0.000 0.445 6 Q N 0.777 120.578 119.800 0.000 0.000 2.648 6 Q HA 0.694 5.034 4.340 0.000 0.000 0.300 6 Q C -1.549 174.452 176.000 0.002 0.000 0.954 6 Q CA -1.022 54.782 55.803 0.001 0.000 0.757 6 Q CB 1.708 30.445 28.738 0.000 0.000 1.482 6 Q HN 0.489 nan 8.270 nan 0.000 0.437 7 I N 0.280 120.852 120.570 0.003 0.000 2.656 7 I HA 0.646 4.816 4.170 0.000 0.000 0.292 7 I C -1.568 174.551 176.117 0.005 0.000 1.144 7 I CA -0.759 60.544 61.300 0.004 0.000 1.038 7 I CB 1.955 39.958 38.000 0.006 0.000 1.244 7 I HN 0.941 nan 8.210 nan 0.000 0.420 8 C N 6.809 126.112 119.300 0.005 0.000 2.595 8 C HA 0.688 5.148 4.460 0.000 0.000 0.338 8 C C -0.796 174.201 174.990 0.013 0.000 1.219 8 C CA -0.527 58.494 59.018 0.006 0.000 1.811 8 C CB 1.777 29.516 27.740 -0.002 0.000 2.313 8 C HN 0.486 nan 8.230 nan 0.000 0.499 9 I N 2.879 123.461 120.570 0.019 0.000 2.468 9 I HA 0.592 4.762 4.170 0.000 0.000 0.284 9 I C 0.285 176.430 176.117 0.047 0.000 1.038 9 I CA 0.290 61.610 61.300 0.035 0.000 1.083 9 I CB 0.621 38.645 38.000 0.040 0.000 1.223 9 I HN 0.887 nan 8.210 nan 0.000 0.443 10 G N 5.467 114.298 108.800 0.052 0.000 2.649 10 G HA2 0.656 4.616 3.960 0.000 0.000 0.290 10 G HA3 0.656 4.616 3.960 0.000 0.000 0.290 10 G C -1.636 173.324 174.900 0.099 0.000 1.426 10 G CA -0.492 44.634 45.100 0.043 0.000 0.794 10 G HN 0.460 nan 8.290 nan 0.000 0.483 11 Y N -1.427 118.898 120.300 0.041 0.000 2.772 11 Y HA 0.831 5.381 4.550 0.000 0.000 0.324 11 Y C 0.104 176.065 175.900 0.101 0.000 1.169 11 Y CA -1.390 56.752 58.100 0.071 0.000 1.198 11 Y CB 0.664 39.163 38.460 0.064 0.000 1.402 11 Y HN 0.727 nan 8.280 nan 0.000 0.577 12 H N 0.517 119.741 119.070 0.257 0.000 2.483 12 H HA 0.773 5.329 4.556 0.000 0.000 0.338 12 H C -1.150 174.265 175.328 0.145 0.000 1.152 12 H CA -0.171 55.960 56.048 0.137 0.000 1.264 12 H CB 1.261 31.117 29.762 0.158 0.000 1.510 12 H HN 1.007 nan 8.280 nan 0.000 0.530 13 A N 3.553 126.022 122.820 -0.585 0.000 2.532 13 A HA 0.627 4.947 4.320 0.000 0.000 0.290 13 A C -1.062 176.151 177.584 -0.620 0.000 1.143 13 A CA -0.338 51.454 52.037 -0.408 0.000 0.728 13 A CB 1.554 20.424 19.000 -0.216 0.000 1.317 13 A HN 1.025 nan 8.150 nan 0.000 0.414 14 N N -0.860 117.671 118.700 -0.281 0.000 3.575 14 N HA 0.185 4.925 4.740 0.000 0.000 0.343 14 N C -0.702 174.757 175.510 -0.084 0.000 1.574 14 N CA -0.536 52.414 53.050 -0.167 0.000 0.832 14 N CB -0.099 38.364 38.487 -0.040 0.000 2.151 14 N HN 0.239 nan 8.380 nan 0.000 0.552 15 N N -0.704 117.967 118.700 -0.047 0.000 2.398 15 N HA 0.029 4.769 4.740 0.000 0.000 0.188 15 N C -0.210 175.276 175.510 -0.040 0.000 1.122 15 N CA 0.249 53.278 53.050 -0.035 0.000 0.866 15 N CB -0.176 38.301 38.487 -0.017 0.000 0.970 15 N HN 0.558 nan 8.380 nan 0.000 0.462 16 S N 0.693 116.357 115.700 -0.060 0.000 2.962 16 S HA -0.011 4.459 4.470 0.000 0.000 0.320 16 S C 1.524 176.097 174.600 -0.045 0.000 1.186 16 S CA -0.134 58.028 58.200 -0.064 0.000 1.180 16 S CB -0.244 62.883 63.200 -0.121 0.000 1.491 16 S HN 0.254 nan 8.310 nan 0.000 0.556 17 T N 3.147 117.682 114.554 -0.031 0.000 2.849 17 T HA -0.154 4.196 4.350 0.000 0.000 0.270 17 T C 0.895 175.583 174.700 -0.020 0.000 1.066 17 T CA 1.410 63.496 62.100 -0.023 0.000 1.130 17 T CB -0.438 68.419 68.868 -0.017 0.000 0.864 17 T HN 0.912 nan 8.240 nan 0.000 0.481 18 E N 1.216 121.404 120.200 -0.020 0.000 2.428 18 E HA 0.136 4.486 4.350 0.000 0.000 0.257 18 E C -0.255 176.337 176.600 -0.014 0.000 1.197 18 E CA -0.504 55.887 56.400 -0.015 0.000 0.974 18 E CB 0.296 29.990 29.700 -0.011 0.000 0.976 18 E HN 0.670 nan 8.360 nan 0.000 0.463 19 Q N -0.585 119.209 119.800 -0.011 0.000 2.456 19 Q HA 0.571 4.912 4.340 0.000 0.000 0.284 19 Q C -0.608 175.386 176.000 -0.010 0.000 1.061 19 Q CA -1.090 54.707 55.803 -0.010 0.000 0.799 19 Q CB 2.048 30.779 28.738 -0.011 0.000 1.445 19 Q HN 0.557 nan 8.270 nan 0.000 0.411 20 V N -2.561 117.347 119.914 -0.010 0.000 3.182 20 V HA 0.733 4.853 4.120 0.000 0.000 0.311 20 V C -1.205 174.880 176.094 -0.016 0.000 1.221 20 V CA -0.685 61.608 62.300 -0.013 0.000 1.060 20 V CB 2.099 33.917 31.823 -0.008 0.000 1.164 20 V HN 0.839 nan 8.190 nan 0.000 0.466 21 D N 0.174 120.562 120.400 -0.020 0.000 2.756 21 D HA 0.692 5.332 4.640 0.000 0.000 0.226 21 D C -0.576 175.710 176.300 -0.022 0.000 1.186 21 D CA 0.032 54.020 54.000 -0.021 0.000 0.845 21 D CB 2.222 43.006 40.800 -0.026 0.000 1.610 21 D HN 1.139 nan 8.370 nan 0.000 0.465 22 T N -1.685 112.857 114.554 -0.020 0.000 2.926 22 T HA 0.388 4.739 4.350 0.000 0.000 0.289 22 T C 1.431 176.120 174.700 -0.019 0.000 1.054 22 T CA -0.720 61.369 62.100 -0.019 0.000 1.015 22 T CB 0.964 69.822 68.868 -0.016 0.000 1.167 22 T HN 0.107 nan 8.240 nan 0.000 0.526 23 I N 0.712 121.271 120.570 -0.018 0.000 2.118 23 I HA -0.172 3.998 4.170 0.000 0.000 0.241 23 I C 2.468 178.576 176.117 -0.014 0.000 1.070 23 I CA 1.960 63.251 61.300 -0.016 0.000 1.327 23 I CB -0.931 37.060 38.000 -0.014 0.000 1.034 23 I HN 0.738 nan 8.210 nan 0.000 0.405 24 M N -0.744 118.848 119.600 -0.013 0.000 2.349 24 M HA -0.028 4.452 4.480 0.000 0.000 0.266 24 M C 0.112 176.405 176.300 -0.012 0.000 1.076 24 M CA 0.958 56.251 55.300 -0.012 0.000 1.126 24 M CB -0.100 32.493 32.600 -0.011 0.000 1.392 24 M HN 0.132 nan 8.290 nan 0.000 0.440 25 E N 0.307 120.499 120.200 -0.013 0.000 2.275 25 E HA 0.344 4.694 4.350 0.000 0.000 0.270 25 E C -1.009 175.582 176.600 -0.014 0.000 0.882 25 E CA -0.403 55.989 56.400 -0.012 0.000 0.758 25 E CB 2.910 32.603 29.700 -0.012 0.000 1.195 25 E HN -0.028 nan 8.360 nan 0.000 0.419 26 K N 1.754 122.146 120.400 -0.013 0.000 2.156 26 K HA 0.322 4.642 4.320 0.000 0.000 0.250 26 K C -0.420 176.173 176.600 -0.013 0.000 0.955 26 K CA -0.462 55.816 56.287 -0.014 0.000 0.855 26 K CB 0.726 33.217 32.500 -0.014 0.000 1.101 26 K HN 0.460 nan 8.250 nan 0.000 0.434 27 N N 0.418 119.110 118.700 -0.014 0.000 2.735 27 N HA -0.159 4.581 4.740 0.000 0.000 0.248 27 N C -1.079 174.425 175.510 -0.010 0.000 1.083 27 N CA 0.610 53.653 53.050 -0.012 0.000 0.703 27 N CB -1.412 37.068 38.487 -0.011 0.000 1.005 27 N HN 0.245 nan 8.380 nan 0.000 0.550 28 V N 1.328 121.236 119.914 -0.010 0.000 2.381 28 V HA 0.041 4.161 4.120 0.000 0.000 0.257 28 V C 0.924 177.014 176.094 -0.007 0.000 1.057 28 V CA 0.068 62.363 62.300 -0.009 0.000 1.013 28 V CB 0.612 32.428 31.823 -0.010 0.000 1.069 28 V HN 0.183 nan 8.190 nan 0.000 0.484 29 T N 6.015 120.565 114.554 -0.006 0.000 2.784 29 T HA 0.341 4.691 4.350 0.000 0.000 0.291 29 T C 0.081 174.778 174.700 -0.004 0.000 0.942 29 T CA -0.042 62.054 62.100 -0.007 0.000 1.161 29 T CB 0.612 69.475 68.868 -0.008 0.000 0.885 29 T HN 0.659 nan 8.240 nan 0.000 0.534 30 V N 1.240 121.150 119.914 -0.006 0.000 3.019 30 V HA 0.667 4.787 4.120 0.000 0.000 0.317 30 V C 1.258 177.338 176.094 -0.023 0.000 1.094 30 V CA -0.539 61.762 62.300 0.001 0.000 1.000 30 V CB 1.411 33.241 31.823 0.013 0.000 1.060 30 V HN 0.804 nan 8.190 nan 0.000 0.443 31 T N -1.030 113.513 114.554 -0.017 0.000 2.942 31 T HA 0.132 4.482 4.350 0.000 0.000 0.265 31 T C 0.479 174.881 174.700 -0.497 0.000 1.062 31 T CA 1.314 63.319 62.100 -0.159 0.000 1.139 31 T CB -0.529 68.353 68.868 0.024 0.000 0.883 31 T HN 0.911 nan 8.240 nan 0.000 0.468 32 H N -0.180 118.921 119.070 0.051 0.000 2.974 32 H HA 0.805 5.361 4.556 0.000 0.000 0.366 32 H C -0.334 175.005 175.328 0.019 0.000 1.155 32 H CA -0.401 55.666 56.048 0.032 0.000 1.186 32 H CB 1.989 31.764 29.762 0.022 0.000 1.799 32 H HN 0.454 nan 8.280 nan 0.000 0.541 33 A N 1.452 124.347 122.820 0.125 0.000 2.535 33 A HA 0.773 5.093 4.320 0.000 0.000 0.296 33 A C -1.550 176.069 177.584 0.057 0.000 1.248 33 A CA -0.716 51.362 52.037 0.068 0.000 0.686 33 A CB 2.109 21.130 19.000 0.035 0.000 1.315 33 A HN 0.539 nan 8.150 nan 0.000 0.460 34 Q N 0.424 120.246 119.800 0.037 0.000 2.643 34 Q HA 0.354 4.694 4.340 0.000 0.000 0.225 34 Q C -1.899 174.116 176.000 0.026 0.000 0.786 34 Q CA -0.075 55.749 55.803 0.035 0.000 0.953 34 Q CB 1.003 29.764 28.738 0.038 0.000 1.517 34 Q HN 0.787 nan 8.270 nan 0.000 0.457 35 D N 2.406 122.820 120.400 0.023 0.000 2.455 35 D HA 0.178 4.818 4.640 0.000 0.000 0.241 35 D C 0.658 176.982 176.300 0.041 0.000 1.138 35 D CA 0.466 54.477 54.000 0.018 0.000 0.877 35 D CB 0.717 41.527 40.800 0.016 0.000 1.187 35 D HN 0.625 nan 8.370 nan 0.000 0.451 36 I N 0.954 121.552 120.570 0.047 0.000 3.833 36 I HA 0.318 4.488 4.170 0.000 0.000 0.328 36 I C -0.890 175.333 176.117 0.176 0.000 1.554 36 I CA -0.565 60.809 61.300 0.123 0.000 1.116 36 I CB 0.417 38.514 38.000 0.162 0.000 1.182 36 I HN 0.084 nan 8.210 nan 0.000 0.459 37 L N 1.771 123.049 121.223 0.092 0.000 2.427 37 L HA 0.561 4.901 4.340 0.000 0.000 0.264 37 L C -0.384 176.541 176.870 0.091 0.000 0.989 37 L CA -0.553 54.343 54.840 0.093 0.000 0.865 37 L CB 1.452 43.501 42.059 -0.016 0.000 1.209 37 L HN 0.204 nan 8.230 nan 0.000 0.430 38 E N 3.413 123.694 120.200 0.135 0.000 2.299 38 E HA 0.180 4.530 4.350 0.000 0.000 0.272 38 E C 0.030 176.707 176.600 0.128 0.000 1.043 38 E CA 0.537 57.005 56.400 0.113 0.000 0.895 38 E CB 0.774 30.539 29.700 0.108 0.000 1.011 38 E HN 0.617 nan 8.360 nan 0.000 0.432 39 K N 3.287 123.739 120.400 0.086 0.000 2.353 39 K HA 0.170 4.490 4.320 0.000 0.000 0.195 39 K C -0.128 176.527 176.600 0.091 0.000 1.031 39 K CA 0.072 56.413 56.287 0.089 0.000 1.079 39 K CB 0.572 33.100 32.500 0.046 0.000 0.857 39 K HN 0.243 nan 8.250 nan 0.000 0.535 40 K N 1.143 121.581 120.400 0.063 0.000 2.221 40 K HA 0.232 4.552 4.320 0.000 0.000 0.258 40 K C -0.907 175.721 176.600 0.046 0.000 0.944 40 K CA -0.671 55.614 56.287 -0.002 0.000 0.823 40 K CB 1.302 33.785 32.500 -0.029 0.000 1.113 40 K HN 0.117 nan 8.250 nan 0.000 0.431 41 H N -0.796 118.281 119.070 0.012 0.000 2.946 41 H HA 0.295 4.851 4.556 0.000 0.000 0.365 41 H C 0.173 175.498 175.328 -0.006 0.000 1.197 41 H CA -1.053 54.994 56.048 -0.002 0.000 1.131 41 H CB 0.811 30.574 29.762 0.002 0.000 1.849 41 H HN 0.504 nan 8.280 nan 0.000 0.555 42 N N 0.464 119.250 118.700 0.143 0.000 2.376 42 N HA 0.057 4.797 4.740 0.000 0.000 0.177 42 N C 1.160 176.737 175.510 0.112 0.000 1.024 42 N CA 0.788 53.877 53.050 0.065 0.000 0.893 42 N CB -0.183 38.322 38.487 0.029 0.000 0.980 42 N HN 1.212 nan 8.380 nan 0.000 0.439 43 G N 0.083 109.033 108.800 0.250 0.000 2.132 43 G HA2 -0.236 3.724 3.960 0.000 0.000 0.228 43 G HA3 -0.236 3.724 3.960 0.000 0.000 0.228 43 G C -0.489 174.451 174.900 0.066 0.000 1.000 43 G CA 0.185 45.400 45.100 0.192 0.000 0.693 43 G HN 0.518 nan 8.290 nan 0.000 0.515 44 K N -0.691 119.731 120.400 0.036 0.000 2.385 44 K HA 0.720 5.040 4.320 0.000 0.000 0.248 44 K C -0.065 176.539 176.600 0.007 0.000 0.955 44 K CA -0.991 55.294 56.287 -0.003 0.000 0.816 44 K CB 2.199 34.669 32.500 -0.049 0.000 1.250 44 K HN 0.077 nan 8.250 nan 0.000 0.434 45 L N 1.720 122.961 121.223 0.031 0.000 2.350 45 L HA 0.382 4.722 4.340 0.000 0.000 0.275 45 L C -0.631 176.306 176.870 0.112 0.000 1.099 45 L CA -0.396 54.513 54.840 0.114 0.000 0.808 45 L CB 0.871 43.029 42.059 0.164 0.000 1.149 45 L HN 0.681 nan 8.230 nan 0.000 0.442 46 c N 0.734 119.459 118.600 0.208 0.000 3.171 46 c HA 0.311 4.881 4.570 0.000 0.000 0.308 46 c C -0.599 173.668 174.090 0.295 0.000 1.334 46 c CA -1.231 55.194 56.329 0.161 0.000 1.473 46 c CB 1.833 44.382 42.510 0.064 0.000 1.866 46 c HN 0.684 nan 8.230 nan 0.000 0.465 47 D N 0.968 121.521 120.400 0.256 0.000 2.488 47 D HA 0.288 4.928 4.640 0.000 0.000 0.238 47 D C -0.430 175.986 176.300 0.193 0.000 1.138 47 D CA 0.286 54.413 54.000 0.212 0.000 0.873 47 D CB 0.419 41.313 40.800 0.157 0.000 1.183 47 D HN 0.351 nan 8.370 nan 0.000 0.458 48 L N 3.822 125.176 121.223 0.219 0.000 2.287 48 L HA 0.191 4.531 4.340 0.000 0.000 0.280 48 L C -0.582 176.342 176.870 0.090 0.000 1.055 48 L CA -0.100 54.834 54.840 0.156 0.000 0.863 48 L CB -0.072 42.107 42.059 0.201 0.000 1.245 48 L HN 0.394 nan 8.230 nan 0.000 0.432 49 D N 4.153 124.588 120.400 0.059 0.000 2.760 49 D HA -0.175 4.465 4.640 0.000 0.000 0.244 49 D C 0.888 177.209 176.300 0.035 0.000 1.123 49 D CA 1.060 55.081 54.000 0.035 0.000 0.719 49 D CB -0.931 39.882 40.800 0.023 0.000 1.045 49 D HN 1.059 nan 8.370 nan 0.000 0.426 50 G N -0.670 108.157 108.800 0.045 0.000 2.356 50 G HA2 -0.191 3.769 3.960 0.000 0.000 0.296 50 G HA3 -0.191 3.769 3.960 0.000 0.000 0.296 50 G C 0.163 175.084 174.900 0.036 0.000 1.022 50 G CA 0.393 45.518 45.100 0.041 0.000 0.961 50 G HN 0.710 nan 8.290 nan 0.000 0.510 51 V N 0.170 120.115 119.914 0.052 0.000 2.488 51 V HA 0.357 4.477 4.120 0.000 0.000 0.293 51 V C 0.503 176.620 176.094 0.038 0.000 1.027 51 V CA -1.267 61.051 62.300 0.031 0.000 0.862 51 V CB 1.719 33.557 31.823 0.025 0.000 1.008 51 V HN 0.463 nan 8.190 nan 0.000 0.428 52 K N 6.606 127.000 120.400 -0.009 0.000 2.382 52 K HA 0.299 4.619 4.320 0.000 0.000 0.275 52 K C -2.237 174.273 176.600 -0.151 0.000 1.009 52 K CA -1.101 55.140 56.287 -0.077 0.000 0.970 52 K CB 1.142 33.532 32.500 -0.182 0.000 0.934 52 K HN 0.402 nan 8.250 nan 0.000 0.479 53 P HA 0.074 nan 4.420 nan 0.000 0.278 53 P C -1.047 175.992 177.300 -0.435 0.000 1.266 53 P CA -0.583 62.160 63.100 -0.595 0.000 0.807 53 P CB 0.689 31.577 31.700 -1.353 0.000 1.094 54 L N 1.838 122.776 121.223 -0.476 0.000 2.270 54 L HA 0.349 4.689 4.340 0.000 0.000 0.286 54 L C -0.079 176.545 176.870 -0.410 0.000 1.059 54 L CA -0.358 54.213 54.840 -0.447 0.000 0.839 54 L CB -0.661 40.990 42.059 -0.681 0.000 1.221 54 L HN 0.187 nan 8.230 nan 0.000 0.431 55 I N 6.337 126.755 120.570 -0.254 0.000 2.329 55 I HA 0.032 4.202 4.170 0.000 0.000 0.295 55 I C 1.137 177.217 176.117 -0.061 0.000 1.109 55 I CA -0.108 61.094 61.300 -0.163 0.000 1.297 55 I CB 0.719 38.661 38.000 -0.096 0.000 1.433 55 I HN 0.673 nan 8.210 nan 0.000 0.509 56 L N 6.018 127.075 121.223 -0.278 0.000 2.456 56 L HA -0.092 4.248 4.340 0.000 0.000 0.224 56 L C 1.733 178.528 176.870 -0.126 0.000 1.148 56 L CA 0.634 55.164 54.840 -0.517 0.000 0.825 56 L CB -0.655 41.021 42.059 -0.639 0.000 0.937 56 L HN 0.767 nan 8.230 nan 0.000 0.450 57 R N -0.480 120.015 120.500 -0.009 0.000 3.442 57 R HA -0.270 4.070 4.340 0.000 0.000 0.216 57 R C 0.375 176.681 176.300 0.009 0.000 0.747 57 R CA 2.084 58.208 56.100 0.041 0.000 1.290 57 R CB -1.163 29.211 30.300 0.124 0.000 0.787 57 R HN 0.240 nan 8.270 nan 0.000 0.625 58 D N -0.169 120.252 120.400 0.034 0.000 2.696 58 D HA 0.288 4.928 4.640 0.000 0.000 0.269 58 D C -0.798 175.501 176.300 -0.002 0.000 1.319 58 D CA 0.031 54.038 54.000 0.011 0.000 0.826 58 D CB 0.311 41.126 40.800 0.026 0.000 1.086 58 D HN 0.151 nan 8.370 nan 0.000 0.481 59 c N 0.603 119.167 118.600 -0.060 0.000 2.454 59 c HA 0.582 5.153 4.570 0.000 0.000 0.336 59 c C 1.077 175.090 174.090 -0.129 0.000 1.189 59 c CA -0.710 55.556 56.329 -0.105 0.000 1.877 59 c CB 1.446 43.811 42.510 -0.242 0.000 2.348 59 c HN 0.369 nan 8.230 nan 0.000 0.508 60 S N 1.261 116.916 115.700 -0.075 0.000 2.661 60 S HA 0.307 4.777 4.470 0.000 0.000 0.265 60 S C 0.768 175.334 174.600 -0.057 0.000 1.225 60 S CA -0.358 57.809 58.200 -0.055 0.000 0.986 60 S CB 0.523 63.709 63.200 -0.023 0.000 1.008 60 S HN 0.510 nan 8.310 nan 0.000 0.565 61 V N 1.249 121.159 119.914 -0.005 0.000 2.591 61 V HA 0.019 4.139 4.120 0.000 0.000 0.249 61 V C 2.842 178.943 176.094 0.012 0.000 1.053 61 V CA 1.815 64.144 62.300 0.048 0.000 1.068 61 V CB -1.581 30.230 31.823 -0.020 0.000 0.689 61 V HN 0.954 nan 8.190 nan 0.000 0.462 62 A N 0.742 123.534 122.820 -0.048 0.000 1.873 62 A HA -0.037 4.283 4.320 0.000 0.000 0.215 62 A C 2.437 179.982 177.584 -0.066 0.000 1.186 62 A CA 1.779 53.696 52.037 -0.200 0.000 0.616 62 A CB -1.251 17.520 19.000 -0.383 0.000 0.823 62 A HN 0.486 nan 8.150 nan 0.000 0.442 63 G N -1.191 107.611 108.800 0.004 0.000 2.469 63 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 63 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 63 G C 1.344 176.312 174.900 0.113 0.000 1.150 63 G CA 1.280 46.429 45.100 0.082 0.000 0.763 63 G HN 0.664 nan 8.290 nan 0.000 0.561 64 W N 1.446 122.655 121.300 -0.152 0.000 2.322 64 W HA -0.044 4.616 4.660 0.000 0.000 0.326 64 W C 2.382 178.853 176.519 -0.081 0.000 1.224 64 W CA 1.501 58.745 57.345 -0.169 0.000 1.257 64 W CB -0.926 28.341 29.460 -0.322 0.000 1.174 64 W HN 0.140 nan 8.180 nan 0.000 0.460 65 L N 0.263 121.254 121.223 -0.387 0.000 2.127 65 L HA -0.230 4.110 4.340 0.000 0.000 0.211 65 L C 2.558 179.309 176.870 -0.199 0.000 1.089 65 L CA 1.142 55.637 54.840 -0.574 0.000 0.757 65 L CB -0.843 40.872 42.059 -0.573 0.000 0.899 65 L HN 0.105 nan 8.230 nan 0.000 0.434 66 L N -0.632 120.497 121.223 -0.156 0.000 2.270 66 L HA 0.112 4.452 4.340 0.000 0.000 0.210 66 L C 0.941 177.804 176.870 -0.013 0.000 1.104 66 L CA 0.502 55.215 54.840 -0.212 0.000 0.804 66 L CB -0.266 41.465 42.059 -0.546 0.000 0.937 66 L HN 0.455 nan 8.230 nan 0.000 0.450 67 G N 1.774 110.617 108.800 0.072 0.000 2.734 67 G HA2 -0.241 3.719 3.960 0.000 0.000 0.277 67 G HA3 -0.241 3.719 3.960 0.000 0.000 0.277 67 G C -0.293 174.680 174.900 0.122 0.000 1.099 67 G CA -0.330 44.833 45.100 0.105 0.000 1.218 67 G HN 0.291 nan 8.290 nan 0.000 0.554 68 N N 1.557 120.324 118.700 0.112 0.000 2.475 68 N HA 0.262 5.002 4.740 0.000 0.000 0.267 68 N C -0.430 175.029 175.510 -0.086 0.000 1.169 68 N CA -1.622 51.402 53.050 -0.043 0.000 0.947 68 N CB 1.302 39.801 38.487 0.020 0.000 1.061 68 N HN 0.086 nan 8.380 nan 0.000 0.466 69 P HA -0.180 nan 4.420 nan 0.000 0.218 69 P C 1.562 178.807 177.300 -0.091 0.000 1.150 69 P CA 1.400 64.378 63.100 -0.203 0.000 0.841 69 P CB 0.203 31.811 31.700 -0.154 0.000 0.784 70 M N -1.928 117.665 119.600 -0.012 0.000 2.175 70 M HA -0.086 4.394 4.480 0.000 0.000 0.264 70 M C 1.273 177.626 176.300 0.089 0.000 1.063 70 M CA 1.228 56.559 55.300 0.052 0.000 1.119 70 M CB -1.552 31.076 32.600 0.046 0.000 1.377 70 M HN -0.033 nan 8.290 nan 0.000 0.415 71 c N 1.405 120.073 118.600 0.112 0.000 2.269 71 c HA 0.069 4.639 4.570 0.000 0.000 0.378 71 c C 1.478 175.710 174.090 0.237 0.000 1.319 71 c CA -0.644 55.837 56.329 0.253 0.000 1.721 71 c CB -2.059 40.601 42.510 0.250 0.000 1.998 71 c HN 0.424 nan 8.230 nan 0.000 0.582 72 D N 2.050 122.507 120.400 0.096 0.000 2.178 72 D HA -0.136 4.504 4.640 0.000 0.000 0.202 72 D C 2.003 178.320 176.300 0.027 0.000 0.974 72 D CA 1.133 55.155 54.000 0.036 0.000 0.841 72 D CB -0.110 40.673 40.800 -0.028 0.000 0.953 72 D HN 0.756 nan 8.370 nan 0.000 0.478 73 E N -0.808 119.365 120.200 -0.045 0.000 2.516 73 E HA -0.082 4.269 4.350 0.000 0.000 0.199 73 E C 0.725 177.100 176.600 -0.376 0.000 1.069 73 E CA 0.521 56.789 56.400 -0.219 0.000 0.876 73 E CB -0.438 29.064 29.700 -0.331 0.000 0.843 73 E HN 0.288 nan 8.360 nan 0.000 0.530 74 F N 0.358 120.315 119.950 0.011 0.000 2.682 74 F HA 0.281 4.808 4.527 0.000 0.000 0.308 74 F C 1.689 177.608 175.800 0.198 0.000 1.093 74 F CA -0.594 57.422 58.000 0.026 0.000 1.244 74 F CB 0.185 39.149 39.000 -0.060 0.000 1.052 74 F HN 0.058 nan 8.300 nan 0.000 0.573 75 I N -0.764 119.972 120.570 0.276 0.000 2.099 75 I HA -0.192 3.978 4.170 0.000 0.000 0.239 75 I C 0.574 176.848 176.117 0.262 0.000 1.066 75 I CA 1.698 63.144 61.300 0.242 0.000 1.324 75 I CB -0.364 37.681 38.000 0.076 0.000 1.037 75 I HN -0.112 nan 8.210 nan 0.000 0.401 76 N N 1.987 120.795 118.700 0.181 0.000 3.083 76 N HA 0.261 5.001 4.740 0.000 0.000 0.260 76 N C -0.861 174.786 175.510 0.230 0.000 1.163 76 N CA -0.281 52.886 53.050 0.194 0.000 1.060 76 N CB 0.530 39.086 38.487 0.116 0.000 1.345 76 N HN 0.351 nan 8.380 nan 0.000 0.515 77 V N 1.206 121.339 119.914 0.365 0.000 2.485 77 V HA 0.356 4.476 4.120 0.000 0.000 0.287 77 V C -1.632 174.696 176.094 0.389 0.000 1.022 77 V CA -1.492 61.025 62.300 0.362 0.000 1.067 77 V CB -0.030 32.105 31.823 0.521 0.000 0.967 77 V HN 0.325 nan 8.190 nan 0.000 0.479 78 P HA 0.230 nan 4.420 nan 0.000 0.275 78 P C -0.269 176.986 177.300 -0.074 0.000 1.270 78 P CA -0.353 62.799 63.100 0.086 0.000 0.791 78 P CB 0.543 32.240 31.700 -0.006 0.000 1.089 79 E N -0.197 119.616 120.200 -0.645 0.000 2.392 79 E HA 0.346 4.697 4.350 0.000 0.000 0.259 79 E C -0.630 175.871 176.600 -0.166 0.000 1.108 79 E CA -0.415 55.573 56.400 -0.686 0.000 0.916 79 E CB 0.124 29.249 29.700 -0.957 0.000 0.989 79 E HN 0.554 nan 8.360 nan 0.000 0.432 80 W N 0.584 121.770 121.300 -0.191 0.000 3.017 80 W HA 0.637 5.297 4.660 0.000 0.000 0.341 80 W C 0.593 177.048 176.519 -0.108 0.000 1.180 80 W CA -0.619 56.629 57.345 -0.163 0.000 1.097 80 W CB 1.017 30.367 29.460 -0.183 0.000 1.468 80 W HN 0.414 nan 8.180 nan 0.000 0.584 81 S N -0.444 115.390 115.700 0.223 0.000 2.506 81 S HA 0.289 4.759 4.470 0.000 0.000 0.230 81 S C -0.592 174.298 174.600 0.483 0.000 1.066 81 S CA 0.803 59.144 58.200 0.235 0.000 0.940 81 S CB -0.265 63.077 63.200 0.236 0.000 0.818 81 S HN 0.652 nan 8.310 nan 0.000 0.518 82 Y N -1.245 119.239 120.300 0.306 0.000 2.656 82 Y HA 0.675 5.225 4.550 0.000 0.000 0.334 82 Y C -1.299 174.547 175.900 -0.089 0.000 1.179 82 Y CA -1.576 56.627 58.100 0.172 0.000 1.050 82 Y CB 0.653 39.148 38.460 0.057 0.000 1.308 82 Y HN -0.082 nan 8.280 nan 0.000 0.456 83 I N 2.425 122.927 120.570 -0.113 0.000 2.412 83 I HA 0.502 4.672 4.170 0.000 0.000 0.296 83 I C -0.962 175.060 176.117 -0.157 0.000 0.987 83 I CA -1.350 59.728 61.300 -0.369 0.000 1.180 83 I CB 1.990 39.726 38.000 -0.441 0.000 1.340 83 I HN 0.501 nan 8.210 nan 0.000 0.455 84 V N 5.675 125.456 119.914 -0.221 0.000 2.266 84 V HA 0.236 4.356 4.120 0.000 0.000 0.271 84 V C 0.113 176.116 176.094 -0.151 0.000 1.032 84 V CA -0.631 61.606 62.300 -0.106 0.000 0.806 84 V CB 0.819 32.610 31.823 -0.054 0.000 1.052 84 V HN 0.718 nan 8.190 nan 0.000 0.449 85 E N 2.717 122.834 120.200 -0.139 0.000 2.373 85 E HA 0.339 4.689 4.350 0.000 0.000 0.263 85 E C 0.089 176.638 176.600 -0.085 0.000 1.073 85 E CA -0.560 55.761 56.400 -0.133 0.000 0.894 85 E CB 0.994 30.625 29.700 -0.115 0.000 1.008 85 E HN 0.471 nan 8.360 nan 0.000 0.420 86 K N 1.210 121.566 120.400 -0.074 0.000 2.118 86 K HA 0.246 4.566 4.320 0.000 0.000 0.240 86 K C 0.560 177.140 176.600 -0.035 0.000 1.035 86 K CA 0.756 57.016 56.287 -0.046 0.000 0.899 86 K CB 0.701 33.179 32.500 -0.036 0.000 1.085 86 K HN 0.557 nan 8.250 nan 0.000 0.498 87 A N 1.253 124.059 122.820 -0.023 0.000 1.865 87 A HA -0.145 4.175 4.320 0.000 0.000 0.217 87 A C -0.041 177.538 177.584 -0.008 0.000 1.191 87 A CA 2.034 54.062 52.037 -0.014 0.000 0.623 87 A CB -0.516 18.479 19.000 -0.008 0.000 0.826 87 A HN 0.770 nan 8.150 nan 0.000 0.444 88 N N -0.380 118.316 118.700 -0.007 0.000 2.711 88 N HA 0.315 5.055 4.740 0.000 0.000 0.263 88 N C -3.093 172.413 175.510 -0.006 0.000 1.667 88 N CA -0.938 52.111 53.050 -0.002 0.000 0.785 88 N CB 0.763 39.252 38.487 0.002 0.000 1.231 88 N HN 0.221 nan 8.380 nan 0.000 0.503 89 P HA -0.073 nan 4.420 nan 0.000 0.263 89 P C 1.291 178.587 177.300 -0.007 0.000 1.175 89 P CA -0.116 62.973 63.100 -0.017 0.000 0.761 89 P CB 0.954 32.634 31.700 -0.034 0.000 0.794 90 V N 0.588 120.501 119.914 -0.001 0.000 2.591 90 V HA -0.052 4.068 4.120 0.000 0.000 0.249 90 V C 0.662 176.762 176.094 0.010 0.000 1.053 90 V CA 0.957 63.261 62.300 0.006 0.000 1.068 90 V CB -1.206 30.623 31.823 0.009 0.000 0.689 90 V HN 0.405 nan 8.190 nan 0.000 0.462 91 N N 1.800 120.506 118.700 0.010 0.000 2.678 91 N HA 0.311 5.051 4.740 0.000 0.000 0.231 91 N C -0.406 175.116 175.510 0.020 0.000 1.038 91 N CA -0.280 52.781 53.050 0.018 0.000 0.932 91 N CB 0.860 39.363 38.487 0.026 0.000 1.176 91 N HN 0.463 nan 8.380 nan 0.000 0.511 92 D N 1.099 121.518 120.400 0.033 0.000 2.625 92 D HA 0.312 4.952 4.640 0.000 0.000 0.213 92 D C -0.143 176.229 176.300 0.121 0.000 1.271 92 D CA -0.395 53.627 54.000 0.037 0.000 1.161 92 D CB 0.631 41.435 40.800 0.007 0.000 1.173 92 D HN 0.112 nan 8.370 nan 0.000 0.549 93 L N 2.320 123.627 121.223 0.140 0.000 2.485 93 L HA 0.121 4.461 4.340 0.000 0.000 0.279 93 L C 1.694 178.719 176.870 0.258 0.000 1.124 93 L CA -0.668 54.355 54.840 0.305 0.000 0.888 93 L CB 0.347 42.554 42.059 0.248 0.000 1.217 93 L HN 0.480 nan 8.230 nan 0.000 0.464 94 c N 1.764 120.499 118.600 0.224 0.000 2.489 94 c HA -0.120 4.450 4.570 0.000 0.000 0.279 94 c C 1.269 175.448 174.090 0.148 0.000 1.266 94 c CA -0.275 56.098 56.329 0.073 0.000 1.707 94 c CB -0.829 41.624 42.510 -0.095 0.000 2.059 94 c HN 0.617 nan 8.230 nan 0.000 0.481 95 Y N 5.099 125.492 120.300 0.155 0.000 2.436 95 Y HA 0.392 4.942 4.550 0.000 0.000 0.336 95 Y C -1.758 174.288 175.900 0.243 0.000 1.049 95 Y CA -2.271 55.967 58.100 0.230 0.000 1.294 95 Y CB 0.582 39.245 38.460 0.339 0.000 1.179 95 Y HN 0.273 nan 8.280 nan 0.000 0.520 96 P HA 0.480 nan 4.420 nan 0.000 0.275 96 P C -0.327 177.127 177.300 0.256 0.000 1.266 96 P CA 0.128 63.353 63.100 0.208 0.000 0.793 96 P CB 1.403 33.148 31.700 0.075 0.000 1.074 97 G N -0.903 107.985 108.800 0.147 0.000 2.361 97 G HA2 0.142 4.102 3.960 0.000 0.000 0.331 97 G HA3 0.142 4.102 3.960 0.000 0.000 0.331 97 G C -1.920 173.012 174.900 0.053 0.000 1.324 97 G CA -0.596 44.560 45.100 0.093 0.000 0.984 97 G HN 0.611 nan 8.290 nan 0.000 0.586 98 D N -1.122 119.282 120.400 0.006 0.000 2.332 98 D HA 0.687 5.327 4.640 0.000 0.000 0.252 98 D C -0.845 175.451 176.300 -0.008 0.000 1.050 98 D CA -0.562 53.434 54.000 -0.006 0.000 0.970 98 D CB 1.379 42.164 40.800 -0.026 0.000 1.141 98 D HN 0.281 nan 8.370 nan 0.000 0.485 99 F N 1.725 121.585 119.950 -0.150 0.000 2.388 99 F HA 0.295 4.822 4.527 0.000 0.000 0.358 99 F C 0.423 176.172 175.800 -0.085 0.000 1.122 99 F CA -0.882 57.034 58.000 -0.140 0.000 1.056 99 F CB 0.666 39.471 39.000 -0.325 0.000 1.155 99 F HN 0.260 nan 8.300 nan 0.000 0.461 100 N N 4.026 122.690 118.700 -0.059 0.000 2.520 100 N HA 0.046 4.786 4.740 0.000 0.000 0.273 100 N C -0.499 175.192 175.510 0.301 0.000 1.155 100 N CA -0.116 52.881 53.050 -0.089 0.000 0.967 100 N CB 0.387 38.470 38.487 -0.674 0.000 1.092 100 N HN 0.664 nan 8.380 nan 0.000 0.457 101 D N 1.678 122.240 120.400 0.270 0.000 2.751 101 D HA -0.255 4.385 4.640 0.000 0.000 0.233 101 D C 0.208 176.792 176.300 0.473 0.000 1.149 101 D CA 0.502 54.732 54.000 0.383 0.000 0.682 101 D CB -0.965 40.093 40.800 0.430 0.000 1.068 101 D HN 0.578 nan 8.370 nan 0.000 0.429 102 Y N 0.768 121.197 120.300 0.216 0.000 2.165 102 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 102 Y C 1.932 177.783 175.900 -0.081 0.000 1.155 102 Y CA 2.318 60.434 58.100 0.028 0.000 1.164 102 Y CB 0.133 38.578 38.460 -0.024 0.000 0.978 102 Y HN 0.043 nan 8.280 nan 0.000 0.513 103 E N -0.084 120.047 120.200 -0.115 0.000 2.076 103 E HA -0.123 4.227 4.350 0.000 0.000 0.190 103 E C 2.044 178.583 176.600 -0.101 0.000 0.979 103 E CA 1.211 57.489 56.400 -0.204 0.000 0.807 103 E CB -0.299 29.365 29.700 -0.060 0.000 0.761 103 E HN 0.366 nan 8.360 nan 0.000 0.454 104 E N 0.228 120.457 120.200 0.047 0.000 2.265 104 E HA -0.157 4.193 4.350 0.000 0.000 0.196 104 E C 1.895 178.565 176.600 0.116 0.000 0.996 104 E CA 0.437 56.925 56.400 0.147 0.000 0.832 104 E CB -0.032 29.830 29.700 0.271 0.000 0.756 104 E HN 0.179 nan 8.360 nan 0.000 0.491 105 L N 1.157 122.298 121.223 -0.137 0.000 2.095 105 L HA -0.076 4.264 4.340 0.000 0.000 0.204 105 L C 1.846 178.486 176.870 -0.383 0.000 1.080 105 L CA 1.644 56.140 54.840 -0.574 0.000 0.759 105 L CB -0.086 41.396 42.059 -0.961 0.000 0.914 105 L HN -0.154 nan 8.230 nan 0.000 0.439 106 K N -1.567 118.595 120.400 -0.396 0.000 2.442 106 K HA -0.195 4.125 4.320 0.000 0.000 0.198 106 K C 1.787 178.309 176.600 -0.130 0.000 1.042 106 K CA 1.043 57.140 56.287 -0.317 0.000 0.958 106 K CB -0.201 32.036 32.500 -0.438 0.000 0.766 106 K HN 0.470 nan 8.250 nan 0.000 0.474 107 H N 0.617 119.602 119.070 -0.140 0.000 2.384 107 H HA 0.097 4.653 4.556 0.000 0.000 0.300 107 H C 1.740 177.051 175.328 -0.030 0.000 1.057 107 H CA 0.981 56.993 56.048 -0.060 0.000 1.370 107 H CB 0.153 29.904 29.762 -0.019 0.000 1.417 107 H HN -0.006 nan 8.280 nan 0.000 0.527 108 L N -0.336 120.894 121.223 0.013 0.000 2.012 108 L HA -0.164 4.176 4.340 0.000 0.000 0.210 108 L C 2.207 179.050 176.870 -0.045 0.000 1.073 108 L CA 0.817 55.654 54.840 -0.005 0.000 0.748 108 L CB -0.450 41.622 42.059 0.023 0.000 0.891 108 L HN 0.306 nan 8.230 nan 0.000 0.431 109 L N -0.303 120.887 121.223 -0.054 0.000 2.187 109 L HA -0.180 4.160 4.340 0.000 0.000 0.213 109 L C 2.561 179.449 176.870 0.031 0.000 1.100 109 L CA 1.522 56.368 54.840 0.009 0.000 0.765 109 L CB -0.605 41.438 42.059 -0.026 0.000 0.904 109 L HN 0.119 nan 8.230 nan 0.000 0.437 110 S N -0.618 115.047 115.700 -0.058 0.000 2.419 110 S HA -0.079 4.391 4.470 0.000 0.000 0.233 110 S C 1.675 176.257 174.600 -0.031 0.000 1.016 110 S CA 0.853 59.022 58.200 -0.052 0.000 0.974 110 S CB -0.179 62.928 63.200 -0.156 0.000 0.786 110 S HN 0.472 nan 8.310 nan 0.000 0.492 111 R N 0.042 120.507 120.500 -0.059 0.000 2.362 111 R HA 0.355 4.695 4.340 0.000 0.000 0.227 111 R C 0.105 176.372 176.300 -0.056 0.000 0.905 111 R CA 0.049 56.117 56.100 -0.053 0.000 1.067 111 R CB -0.084 30.180 30.300 -0.059 0.000 1.078 111 R HN 0.378 nan 8.270 nan 0.000 0.516 112 I N 1.588 122.133 120.570 -0.041 0.000 2.428 112 I HA 0.111 4.281 4.170 0.000 0.000 0.296 112 I C 1.032 176.938 176.117 -0.352 0.000 0.985 112 I CA -0.148 61.054 61.300 -0.163 0.000 1.260 112 I CB 1.269 39.158 38.000 -0.185 0.000 1.389 112 I HN -0.062 nan 8.210 nan 0.000 0.484 113 N N 2.908 121.167 118.700 -0.735 0.000 2.210 113 N HA 0.120 4.860 4.740 0.000 0.000 0.203 113 N C -0.391 174.029 175.510 -1.816 0.000 1.175 113 N CA 0.209 52.402 53.050 -1.429 0.000 0.894 113 N CB 0.711 38.753 38.487 -0.741 0.000 1.041 113 N HN 0.594 nan 8.380 nan 0.000 0.506 114 H N -0.789 117.538 119.070 -1.237 0.000 3.086 114 H HA 0.222 4.778 4.556 0.000 0.000 0.353 114 H C -1.463 173.668 175.328 -0.327 0.000 1.134 114 H CA -0.498 55.118 56.048 -0.720 0.000 1.248 114 H CB 1.150 30.710 29.762 -0.338 0.000 1.878 114 H HN -0.248 nan 8.280 nan 0.000 0.527 115 F N 1.881 121.907 119.950 0.126 0.000 2.458 115 F HA 0.295 4.822 4.527 0.000 0.000 0.330 115 F C 0.245 175.933 175.800 -0.187 0.000 1.082 115 F CA -0.675 57.354 58.000 0.047 0.000 0.995 115 F CB 1.771 40.905 39.000 0.224 0.000 1.170 115 F HN 0.478 nan 8.300 nan 0.000 0.478 116 E N 2.594 122.872 120.200 0.130 0.000 2.191 116 E HA 0.266 4.616 4.350 0.000 0.000 0.263 116 E C -1.170 175.495 176.600 0.109 0.000 0.881 116 E CA -0.855 55.572 56.400 0.046 0.000 0.757 116 E CB 1.339 31.023 29.700 -0.026 0.000 1.147 116 E HN 0.579 nan 8.360 nan 0.000 0.414 117 K N 4.976 125.414 120.400 0.064 0.000 2.276 117 K HA 0.362 4.682 4.320 0.000 0.000 0.283 117 K C -0.774 175.805 176.600 -0.035 0.000 1.044 117 K CA -0.373 55.850 56.287 -0.107 0.000 0.944 117 K CB 0.747 33.126 32.500 -0.201 0.000 1.012 117 K HN 0.581 nan 8.250 nan 0.000 0.472 118 I N 3.227 123.783 120.570 -0.023 0.000 2.512 118 I HA 0.167 4.337 4.170 0.000 0.000 0.287 118 I C -0.967 175.211 176.117 0.101 0.000 1.069 118 I CA -0.607 60.736 61.300 0.070 0.000 1.056 118 I CB 1.689 39.723 38.000 0.057 0.000 1.229 118 I HN 0.705 nan 8.210 nan 0.000 0.429 119 Q N 6.665 126.559 119.800 0.158 0.000 2.311 119 Q HA 0.250 4.590 4.340 0.000 0.000 0.272 119 Q C 0.396 176.340 176.000 -0.093 0.000 1.012 119 Q CA 0.304 56.058 55.803 -0.082 0.000 0.891 119 Q CB 0.992 29.651 28.738 -0.131 0.000 1.201 119 Q HN 0.860 nan 8.270 nan 0.000 0.391 120 I N 0.856 121.311 120.570 -0.190 0.000 4.730 120 I HA 0.348 4.518 4.170 0.000 0.000 0.332 120 I C -0.113 175.970 176.117 -0.057 0.000 1.299 120 I CA -0.150 61.079 61.300 -0.119 0.000 1.294 120 I CB 0.848 38.547 38.000 -0.502 0.000 1.317 120 I HN 0.365 nan 8.210 nan 0.000 0.457 121 I N 3.707 124.197 120.570 -0.134 0.000 2.649 121 I HA 0.401 4.571 4.170 0.000 0.000 0.275 121 I C -2.619 173.406 176.117 -0.153 0.000 1.153 121 I CA -1.568 59.654 61.300 -0.129 0.000 1.069 121 I CB 1.572 39.543 38.000 -0.049 0.000 1.227 121 I HN -0.150 nan 8.210 nan 0.000 0.505 122 P HA -0.026 nan 4.420 nan 0.000 0.264 122 P C 0.691 177.953 177.300 -0.064 0.000 1.183 122 P CA 0.092 63.102 63.100 -0.151 0.000 0.763 122 P CB 0.909 32.534 31.700 -0.125 0.000 0.807 123 K N 2.496 122.928 120.400 0.053 0.000 2.097 123 K HA -0.148 4.172 4.320 0.000 0.000 0.206 123 K C 1.791 178.532 176.600 0.234 0.000 1.049 123 K CA 1.989 58.429 56.287 0.255 0.000 0.933 123 K CB -0.247 32.352 32.500 0.165 0.000 0.717 123 K HN 0.542 nan 8.250 nan 0.000 0.442 124 S N -0.395 115.355 115.700 0.084 0.000 2.423 124 S HA -0.090 4.380 4.470 0.000 0.000 0.231 124 S C 1.804 176.416 174.600 0.021 0.000 1.014 124 S CA 1.399 59.636 58.200 0.061 0.000 0.965 124 S CB -0.144 63.074 63.200 0.030 0.000 0.785 124 S HN 0.221 nan 8.310 nan 0.000 0.495 125 S N 0.087 115.733 115.700 -0.090 0.000 2.754 125 S HA 0.172 4.642 4.470 0.000 0.000 0.223 125 S C -0.583 173.835 174.600 -0.302 0.000 0.951 125 S CA -0.767 57.312 58.200 -0.201 0.000 0.954 125 S CB -0.656 62.373 63.200 -0.284 0.000 0.780 125 S HN 0.662 nan 8.310 nan 0.000 0.509 126 W N 2.189 123.492 121.300 0.004 0.000 2.247 126 W HA 0.336 4.996 4.660 0.000 0.000 0.394 126 W C 1.526 178.069 176.519 0.040 0.000 0.939 126 W CA -0.687 56.675 57.345 0.028 0.000 1.548 126 W CB -0.035 29.432 29.460 0.011 0.000 1.610 126 W HN 0.185 nan 8.180 nan 0.000 0.336 127 S N 1.222 117.031 115.700 0.180 0.000 2.389 127 S HA -0.225 4.245 4.470 0.000 0.000 0.229 127 S C 1.417 176.074 174.600 0.094 0.000 1.048 127 S CA 2.030 60.292 58.200 0.104 0.000 1.117 127 S CB -0.263 62.976 63.200 0.065 0.000 1.020 127 S HN 0.464 nan 8.310 nan 0.000 0.430 128 S N 0.310 116.076 115.700 0.110 0.000 2.754 128 S HA 0.373 4.843 4.470 0.000 0.000 0.247 128 S C -0.668 173.653 174.600 -0.465 0.000 1.031 128 S CA -0.527 57.590 58.200 -0.139 0.000 1.014 128 S CB 0.239 63.323 63.200 -0.193 0.000 0.918 128 S HN 0.494 nan 8.310 nan 0.000 0.519 129 H N 0.665 119.719 119.070 -0.026 0.000 2.851 129 H HA 0.549 5.105 4.556 0.000 0.000 0.372 129 H C -0.853 174.398 175.328 -0.128 0.000 1.158 129 H CA -0.830 55.108 56.048 -0.182 0.000 1.159 129 H CB 0.704 30.243 29.762 -0.372 0.000 1.757 129 H HN -0.029 nan 8.280 nan 0.000 0.546 130 E N 1.092 121.250 120.200 -0.069 0.000 2.104 130 E HA 0.344 4.694 4.350 0.000 0.000 0.278 130 E C 0.315 176.841 176.600 -0.124 0.000 1.127 130 E CA 0.081 56.429 56.400 -0.086 0.000 0.897 130 E CB 0.580 30.205 29.700 -0.125 0.000 1.043 130 E HN 0.713 nan 8.360 nan 0.000 0.410 131 A N 3.017 125.799 122.820 -0.063 0.000 1.835 131 A HA -0.090 4.230 4.320 0.000 0.000 0.213 131 A C 1.997 179.530 177.584 -0.084 0.000 1.210 131 A CA 1.205 53.186 52.037 -0.092 0.000 0.605 131 A CB -0.330 18.706 19.000 0.061 0.000 0.860 131 A HN 0.569 nan 8.150 nan 0.000 0.447 132 S N -0.675 115.004 115.700 -0.036 0.000 2.507 132 S HA -0.021 4.449 4.470 0.000 0.000 0.235 132 S C 1.064 175.626 174.600 -0.064 0.000 0.988 132 S CA 0.622 58.810 58.200 -0.020 0.000 0.944 132 S CB -0.213 62.992 63.200 0.007 0.000 0.762 132 S HN 0.344 nan 8.310 nan 0.000 0.526 133 L N 1.885 123.029 121.223 -0.132 0.000 2.737 133 L HA 0.365 4.705 4.340 0.000 0.000 0.236 133 L C 0.813 177.485 176.870 -0.330 0.000 1.219 133 L CA -0.083 54.643 54.840 -0.191 0.000 1.021 133 L CB -0.473 41.467 42.059 -0.199 0.000 1.291 133 L HN 0.104 nan 8.230 nan 0.000 0.470 134 G N 0.324 108.941 108.800 -0.306 0.000 3.963 134 G HA2 0.503 4.463 3.960 0.000 0.000 0.315 134 G HA3 0.503 4.463 3.960 0.000 0.000 0.315 134 G C -0.898 173.856 174.900 -0.243 0.000 1.254 134 G CA 0.152 44.959 45.100 -0.488 0.000 1.395 134 G HN 0.173 nan 8.290 nan 0.000 0.538 135 V N -1.286 118.531 119.914 -0.162 0.000 2.962 135 V HA 0.936 5.056 4.120 0.000 0.000 0.313 135 V C -0.620 175.593 176.094 0.200 0.000 1.099 135 V CA -0.934 61.434 62.300 0.113 0.000 0.971 135 V CB 1.878 33.767 31.823 0.109 0.000 1.028 135 V HN 0.355 nan 8.190 nan 0.000 0.430 136 S N 1.070 116.994 115.700 0.374 0.000 2.599 136 S HA 0.578 5.048 4.470 0.000 0.000 0.294 136 S C 1.144 175.891 174.600 0.245 0.000 1.094 136 S CA 0.066 58.498 58.200 0.387 0.000 0.931 136 S CB 2.052 65.655 63.200 0.671 0.000 1.093 136 S HN 1.608 nan 8.310 nan 0.000 0.488 137 S N 2.510 118.320 115.700 0.184 0.000 2.368 137 S HA -0.068 4.402 4.470 0.000 0.000 0.225 137 S C 2.016 176.674 174.600 0.097 0.000 1.030 137 S CA 1.064 59.331 58.200 0.112 0.000 0.999 137 S CB -0.977 62.270 63.200 0.078 0.000 0.844 137 S HN 0.944 nan 8.310 nan 0.000 0.459 138 A N 0.220 123.101 122.820 0.102 0.000 2.019 138 A HA 0.034 4.354 4.320 0.000 0.000 0.219 138 A C 1.356 178.972 177.584 0.052 0.000 1.164 138 A CA 0.978 53.045 52.037 0.049 0.000 0.644 138 A CB -0.888 18.098 19.000 -0.024 0.000 0.805 138 A HN 0.638 nan 8.150 nan 0.000 0.449 139 c N 1.561 120.212 118.600 0.085 0.000 2.566 139 c HA 0.414 4.984 4.570 0.000 0.000 0.300 139 c C -2.424 171.698 174.090 0.053 0.000 1.147 139 c CA -1.683 54.643 56.329 -0.004 0.000 1.644 139 c CB -0.075 42.347 42.510 -0.145 0.000 1.691 139 c HN 0.408 nan 8.230 nan 0.000 0.440 140 P HA 0.187 nan 4.420 nan 0.000 0.276 140 P C -1.263 176.140 177.300 0.171 0.000 1.244 140 P CA -0.069 63.093 63.100 0.102 0.000 0.801 140 P CB 1.172 32.914 31.700 0.070 0.000 1.006 141 Y N 1.529 121.840 120.300 0.019 0.000 2.315 141 Y HA 0.209 4.759 4.550 0.000 0.000 0.324 141 Y C -0.203 175.708 175.900 0.018 0.000 1.062 141 Y CA -0.465 57.645 58.100 0.017 0.000 1.159 141 Y CB 0.756 39.230 38.460 0.024 0.000 1.145 141 Y HN 0.536 nan 8.280 nan 0.000 0.442 142 Q N 4.859 124.509 119.800 -0.250 0.000 2.454 142 Q HA -0.224 4.116 4.340 0.000 0.000 0.341 142 Q C 1.131 177.046 176.000 -0.141 0.000 1.437 142 Q CA 1.381 57.014 55.803 -0.283 0.000 0.935 142 Q CB -1.250 27.178 28.738 -0.518 0.000 1.164 142 Q HN 1.398 nan 8.270 nan 0.000 0.373 143 G N -0.016 108.748 108.800 -0.059 0.000 4.754 143 G HA2 -0.423 3.537 3.960 0.000 0.000 0.222 143 G HA3 -0.423 3.537 3.960 0.000 0.000 0.222 143 G C 0.296 175.195 174.900 -0.002 0.000 1.377 143 G CA 0.648 45.732 45.100 -0.026 0.000 0.942 143 G HN 0.377 nan 8.290 nan 0.000 0.671 144 K N 1.440 121.835 120.400 -0.009 0.000 2.276 144 K HA 0.470 4.790 4.320 0.000 0.000 0.259 144 K C 0.436 177.076 176.600 0.068 0.000 1.001 144 K CA 0.214 56.515 56.287 0.023 0.000 0.927 144 K CB 0.509 33.019 32.500 0.016 0.000 0.969 144 K HN 0.311 nan 8.250 nan 0.000 0.490 145 S N 0.685 116.430 115.700 0.075 0.000 2.565 145 S HA 0.180 4.650 4.470 0.000 0.000 0.276 145 S C -0.092 174.594 174.600 0.143 0.000 1.326 145 S CA -0.389 57.875 58.200 0.107 0.000 1.045 145 S CB 1.223 64.479 63.200 0.094 0.000 0.918 145 S HN 0.529 nan 8.310 nan 0.000 0.505 146 S N 0.562 116.371 115.700 0.181 0.000 2.880 146 S HA 0.863 5.333 4.470 0.000 0.000 0.308 146 S C -1.895 172.888 174.600 0.304 0.000 1.195 146 S CA -0.530 57.798 58.200 0.214 0.000 0.866 146 S CB 0.863 64.185 63.200 0.204 0.000 1.254 146 S HN 0.531 nan 8.310 nan 0.000 0.571 147 F N 0.163 120.130 119.950 0.029 0.000 2.745 147 F HA 0.615 5.142 4.527 0.000 0.000 0.316 147 F C -1.671 174.099 175.800 -0.050 0.000 1.155 147 F CA -1.429 56.572 58.000 0.001 0.000 0.937 147 F CB 0.688 39.797 39.000 0.182 0.000 1.361 147 F HN 0.592 nan 8.300 nan 0.000 0.472 148 F N 2.879 122.419 119.950 -0.684 0.000 2.602 148 F HA 0.184 4.711 4.527 0.000 0.000 0.385 148 F C 1.400 177.147 175.800 -0.090 0.000 1.063 148 F CA 0.406 58.156 58.000 -0.418 0.000 1.233 148 F CB 0.401 39.038 39.000 -0.605 0.000 1.067 148 F HN 0.319 nan 8.300 nan 0.000 0.564 149 R N 1.255 121.824 120.500 0.115 0.000 2.275 149 R HA 0.012 4.352 4.340 0.000 0.000 0.199 149 R C 1.035 177.447 176.300 0.187 0.000 0.989 149 R CA 0.438 56.614 56.100 0.126 0.000 1.016 149 R CB -0.116 30.203 30.300 0.033 0.000 0.918 149 R HN 0.521 nan 8.270 nan 0.000 0.473 150 N N -0.286 118.507 118.700 0.156 0.000 2.388 150 N HA -0.007 4.733 4.740 0.000 0.000 0.176 150 N C 0.393 175.986 175.510 0.137 0.000 1.062 150 N CA 0.396 53.560 53.050 0.190 0.000 0.895 150 N CB 0.543 39.065 38.487 0.058 0.000 1.018 150 N HN 0.037 nan 8.380 nan 0.000 0.456 151 V N -1.770 118.220 119.914 0.127 0.000 2.850 151 V HA 0.647 4.767 4.120 0.000 0.000 0.315 151 V C 0.244 176.482 176.094 0.240 0.000 1.064 151 V CA -0.984 61.398 62.300 0.137 0.000 0.979 151 V CB 2.047 33.956 31.823 0.143 0.000 1.039 151 V HN -0.197 nan 8.190 nan 0.000 0.452 152 V N 3.279 123.271 119.914 0.130 0.000 2.581 152 V HA 0.549 4.669 4.120 0.000 0.000 0.303 152 V C -1.350 174.777 176.094 0.054 0.000 1.041 152 V CA -0.533 61.825 62.300 0.097 0.000 0.907 152 V CB 1.767 33.547 31.823 -0.072 0.000 0.994 152 V HN 1.037 nan 8.190 nan 0.000 0.442 153 W N 7.946 129.105 121.300 -0.236 0.000 2.288 153 W HA 0.489 5.149 4.660 0.000 0.000 0.325 153 W C -0.914 175.403 176.519 -0.337 0.000 1.019 153 W CA -1.514 55.598 57.345 -0.390 0.000 1.403 153 W CB 0.513 29.488 29.460 -0.809 0.000 1.226 153 W HN 0.444 nan 8.180 nan 0.000 0.391 154 L N 7.840 129.054 121.223 -0.016 0.000 2.319 154 L HA 0.353 4.693 4.340 0.000 0.000 0.280 154 L C 0.226 177.070 176.870 -0.045 0.000 1.099 154 L CA -0.253 54.450 54.840 -0.228 0.000 0.828 154 L CB 0.645 42.415 42.059 -0.482 0.000 1.150 154 L HN 0.222 nan 8.230 nan 0.000 0.442 155 I N 3.105 123.540 120.570 -0.225 0.000 2.740 155 I HA 0.258 4.428 4.170 0.000 0.000 0.303 155 I C -0.082 175.930 176.117 -0.176 0.000 1.044 155 I CA -0.967 60.189 61.300 -0.240 0.000 1.064 155 I CB 2.518 40.233 38.000 -0.474 0.000 1.249 155 I HN 0.578 nan 8.210 nan 0.000 0.433 156 K N 3.145 123.494 120.400 -0.085 0.000 2.380 156 K HA 0.223 4.543 4.320 0.000 0.000 0.267 156 K C -0.715 175.816 176.600 -0.116 0.000 0.990 156 K CA -0.383 55.879 56.287 -0.042 0.000 0.946 156 K CB 0.722 33.265 32.500 0.072 0.000 0.937 156 K HN 0.372 nan 8.250 nan 0.000 0.491 157 K N 2.220 122.545 120.400 -0.126 0.000 2.376 157 K HA 0.190 4.510 4.320 0.000 0.000 0.257 157 K C -0.276 176.269 176.600 -0.091 0.000 0.939 157 K CA -0.349 55.861 56.287 -0.128 0.000 0.809 157 K CB 1.120 33.511 32.500 -0.180 0.000 1.121 157 K HN 0.903 nan 8.250 nan 0.000 0.425 158 N N 1.800 120.456 118.700 -0.073 0.000 2.255 158 N HA -0.282 4.458 4.740 0.000 0.000 0.167 158 N C -0.866 174.617 175.510 -0.045 0.000 0.511 158 N CA 2.179 55.198 53.050 -0.053 0.000 1.462 158 N CB -1.373 37.087 38.487 -0.045 0.000 1.370 158 N HN 0.508 nan 8.380 nan 0.000 0.407 159 S N -0.106 115.576 115.700 -0.031 0.000 2.407 159 S HA 0.544 5.014 4.470 0.000 0.000 0.166 159 S C -1.571 173.033 174.600 0.006 0.000 1.445 159 S CA 0.491 58.682 58.200 -0.015 0.000 1.260 159 S CB -0.574 62.620 63.200 -0.010 0.000 1.401 159 S HN 0.770 nan 8.310 nan 0.000 0.379 160 T N -0.308 114.250 114.554 0.006 0.000 3.393 160 T HA 0.314 4.664 4.350 0.000 0.000 0.359 160 T C -1.392 173.337 174.700 0.049 0.000 1.380 160 T CA -0.498 61.623 62.100 0.035 0.000 1.132 160 T CB 0.649 69.518 68.868 0.001 0.000 1.284 160 T HN 0.245 nan 8.240 nan 0.000 0.477 161 Y N 4.496 124.809 120.300 0.021 0.000 2.721 161 Y HA 0.431 4.981 4.550 0.000 0.000 0.328 161 Y C -2.292 173.658 175.900 0.083 0.000 1.003 161 Y CA -2.398 55.752 58.100 0.083 0.000 1.275 161 Y CB 1.371 39.931 38.460 0.167 0.000 1.097 161 Y HN 0.462 nan 8.280 nan 0.000 0.514 162 P HA 0.030 nan 4.420 nan 0.000 0.276 162 P C -0.319 177.202 177.300 0.368 0.000 1.230 162 P CA -0.119 63.097 63.100 0.193 0.000 0.776 162 P CB 1.123 32.844 31.700 0.035 0.000 0.888 163 T N 4.314 119.020 114.554 0.252 0.000 2.750 163 T HA 0.017 4.367 4.350 0.000 0.000 0.277 163 T C 0.935 175.779 174.700 0.239 0.000 0.996 163 T CA 0.553 62.781 62.100 0.213 0.000 1.195 163 T CB -0.672 68.285 68.868 0.148 0.000 0.963 163 T HN 0.215 nan 8.240 nan 0.000 0.516 164 I N 3.542 124.258 120.570 0.244 0.000 2.696 164 I HA 0.267 4.438 4.170 0.000 0.000 0.284 164 I C 0.693 176.879 176.117 0.114 0.000 1.129 164 I CA 0.056 61.486 61.300 0.217 0.000 1.410 164 I CB 0.732 38.841 38.000 0.181 0.000 1.399 164 I HN 0.430 nan 8.210 nan 0.000 0.579 165 K N 5.288 125.762 120.400 0.123 0.000 2.896 165 K HA 0.357 4.677 4.320 0.000 0.000 0.228 165 K C -1.295 175.354 176.600 0.081 0.000 1.151 165 K CA -0.441 55.892 56.287 0.078 0.000 1.035 165 K CB 0.456 32.995 32.500 0.064 0.000 1.263 165 K HN 0.382 nan 8.250 nan 0.000 0.574 166 R N 0.700 121.272 120.500 0.119 0.000 2.750 166 R HA 0.614 4.954 4.340 0.000 0.000 0.281 166 R C -1.260 175.170 176.300 0.218 0.000 0.972 166 R CA -0.938 55.242 56.100 0.133 0.000 0.912 166 R CB 2.238 32.619 30.300 0.135 0.000 1.187 166 R HN 0.420 nan 8.270 nan 0.000 0.464 167 S N 2.003 117.809 115.700 0.176 0.000 2.605 167 S HA 0.336 4.806 4.470 0.000 0.000 0.279 167 S C -1.916 172.791 174.600 0.178 0.000 1.166 167 S CA -0.720 57.580 58.200 0.167 0.000 0.975 167 S CB 0.734 63.969 63.200 0.057 0.000 1.111 167 S HN 0.555 nan 8.310 nan 0.000 0.465 168 Y N 4.413 124.766 120.300 0.088 0.000 2.446 168 Y HA 0.733 5.283 4.550 0.000 0.000 0.338 168 Y C -0.598 175.325 175.900 0.038 0.000 1.055 168 Y CA -0.662 57.475 58.100 0.063 0.000 1.101 168 Y CB 1.467 39.989 38.460 0.103 0.000 1.221 168 Y HN 0.690 nan 8.280 nan 0.000 0.460 169 N N 4.180 122.525 118.700 -0.592 0.000 2.442 169 N HA 0.115 4.855 4.740 0.000 0.000 0.274 169 N C -1.620 173.571 175.510 -0.532 0.000 1.002 169 N CA -0.572 52.259 53.050 -0.364 0.000 0.910 169 N CB 0.787 39.135 38.487 -0.232 0.000 1.244 169 N HN 0.740 nan 8.380 nan 0.000 0.492 170 N N 2.397 121.056 118.700 -0.068 0.000 2.605 170 N HA -0.036 4.704 4.740 0.000 0.000 0.282 170 N C 0.653 176.171 175.510 0.014 0.000 1.206 170 N CA 0.161 53.283 53.050 0.119 0.000 1.074 170 N CB -0.101 38.540 38.487 0.256 0.000 1.434 170 N HN 0.589 nan 8.380 nan 0.000 0.506 171 T N -1.256 113.260 114.554 -0.064 0.000 3.160 171 T HA 0.055 4.405 4.350 0.000 0.000 0.257 171 T C 0.513 175.221 174.700 0.014 0.000 1.147 171 T CA 0.045 62.124 62.100 -0.035 0.000 1.064 171 T CB -0.465 68.362 68.868 -0.069 0.000 0.949 171 T HN 0.367 nan 8.240 nan 0.000 0.526 172 N N 1.143 119.876 118.700 0.055 0.000 2.434 172 N HA 0.176 4.916 4.740 0.000 0.000 0.266 172 N C 0.656 176.206 175.510 0.066 0.000 1.223 172 N CA -0.748 52.344 53.050 0.070 0.000 0.972 172 N CB 0.759 39.309 38.487 0.105 0.000 1.207 172 N HN 0.175 nan 8.380 nan 0.000 0.525 173 Q N 0.132 119.968 119.800 0.060 0.000 2.451 173 Q HA 0.018 4.358 4.340 0.000 0.000 0.206 173 Q C -0.475 175.564 176.000 0.065 0.000 0.947 173 Q CA 0.872 56.707 55.803 0.054 0.000 0.937 173 Q CB 0.237 29.001 28.738 0.044 0.000 1.025 173 Q HN 0.509 nan 8.270 nan 0.000 0.511 174 E N 0.685 120.934 120.200 0.082 0.000 2.207 174 E HA 0.166 4.516 4.350 0.000 0.000 0.270 174 E C -1.037 175.632 176.600 0.115 0.000 0.927 174 E CA -0.572 55.884 56.400 0.092 0.000 0.799 174 E CB 1.063 30.820 29.700 0.095 0.000 1.172 174 E HN -0.057 nan 8.360 nan 0.000 0.404 175 D N 0.848 121.320 120.400 0.120 0.000 2.400 175 D HA 0.159 4.799 4.640 0.000 0.000 0.238 175 D C -0.648 175.753 176.300 0.167 0.000 1.157 175 D CA 0.037 54.123 54.000 0.142 0.000 0.889 175 D CB 0.569 41.455 40.800 0.143 0.000 1.199 175 D HN 0.077 nan 8.370 nan 0.000 0.436 176 L N 2.366 123.697 121.223 0.180 0.000 2.404 176 L HA 0.284 4.624 4.340 0.000 0.000 0.272 176 L C -1.416 175.573 176.870 0.199 0.000 0.980 176 L CA -0.849 54.097 54.840 0.178 0.000 0.836 176 L CB 1.674 43.830 42.059 0.162 0.000 1.238 176 L HN 0.216 nan 8.230 nan 0.000 0.408 177 L N 6.917 128.254 121.223 0.189 0.000 2.363 177 L HA 0.527 4.867 4.340 0.000 0.000 0.286 177 L C -0.669 176.331 176.870 0.216 0.000 1.106 177 L CA 0.087 55.049 54.840 0.203 0.000 0.859 177 L CB 0.960 43.047 42.059 0.045 0.000 1.223 177 L HN 0.490 nan 8.230 nan 0.000 0.446 178 V N 6.588 126.677 119.914 0.291 0.000 2.459 178 V HA 0.613 4.733 4.120 0.000 0.000 0.295 178 V C -0.626 175.737 176.094 0.448 0.000 1.029 178 V CA -0.597 61.884 62.300 0.300 0.000 0.874 178 V CB 1.579 33.573 31.823 0.284 0.000 0.985 178 V HN 0.697 nan 8.190 nan 0.000 0.438 179 L N 6.433 127.862 121.223 0.343 0.000 2.330 179 L HA 0.831 5.171 4.340 0.000 0.000 0.271 179 L C -0.356 176.744 176.870 0.383 0.000 1.013 179 L CA -0.508 54.489 54.840 0.262 0.000 0.816 179 L CB 1.860 43.956 42.059 0.062 0.000 1.287 179 L HN 0.975 nan 8.230 nan 0.000 0.435 180 W N 0.727 122.149 121.300 0.203 0.000 3.018 180 W HA 0.890 5.550 4.660 0.000 0.000 0.382 180 W C -0.866 175.806 176.519 0.255 0.000 1.161 180 W CA -1.030 56.406 57.345 0.152 0.000 1.144 180 W CB 1.189 30.768 29.460 0.198 0.000 1.499 180 W HN 0.597 nan 8.180 nan 0.000 0.596 181 G N 0.741 109.710 108.800 0.283 0.000 2.718 181 G HA2 0.608 4.568 3.960 0.000 0.000 0.295 181 G HA3 0.608 4.568 3.960 0.000 0.000 0.295 181 G C -2.411 172.445 174.900 -0.072 0.000 1.421 181 G CA -1.067 43.991 45.100 -0.070 0.000 0.902 181 G HN 0.799 nan 8.290 nan 0.000 0.501 182 I N 0.612 121.066 120.570 -0.192 0.000 2.525 182 I HA 0.451 4.621 4.170 0.000 0.000 0.301 182 I C -0.693 175.158 176.117 -0.443 0.000 0.992 182 I CA -1.034 60.114 61.300 -0.253 0.000 1.162 182 I CB 1.963 39.819 38.000 -0.241 0.000 1.332 182 I HN 0.585 nan 8.210 nan 0.000 0.458 183 H N 6.452 125.210 119.070 -0.519 0.000 2.511 183 H HA 0.316 4.872 4.556 0.000 0.000 0.328 183 H C -1.147 173.952 175.328 -0.382 0.000 1.044 183 H CA -0.762 54.998 56.048 -0.479 0.000 1.212 183 H CB 0.817 30.328 29.762 -0.418 0.000 1.428 183 H HN 0.557 nan 8.280 nan 0.000 0.483 184 H N 6.793 125.536 119.070 -0.544 0.000 2.782 184 H HA 0.155 4.711 4.556 0.000 0.000 0.285 184 H C -2.149 172.786 175.328 -0.655 0.000 1.093 184 H CA -1.694 54.097 56.048 -0.430 0.000 1.410 184 H CB 1.144 30.788 29.762 -0.197 0.000 1.439 184 H HN 0.552 nan 8.280 nan 0.000 0.469 185 P HA 0.029 nan 4.420 nan 0.000 0.277 185 P C 0.694 178.032 177.300 0.063 0.000 1.271 185 P CA -0.459 62.610 63.100 -0.052 0.000 0.795 185 P CB 1.548 33.366 31.700 0.197 0.000 1.101 186 N N -0.663 118.125 118.700 0.147 0.000 2.409 186 N HA -0.005 4.735 4.740 0.000 0.000 0.174 186 N C -0.253 175.310 175.510 0.089 0.000 1.037 186 N CA 0.648 53.768 53.050 0.118 0.000 0.898 186 N CB 0.020 38.594 38.487 0.145 0.000 1.010 186 N HN 0.585 nan 8.380 nan 0.000 0.445 187 D N -3.492 116.968 120.400 0.099 0.000 2.692 187 D HA 0.435 5.075 4.640 0.000 0.000 0.290 187 D C 0.230 176.581 176.300 0.085 0.000 1.281 187 D CA -0.376 53.670 54.000 0.077 0.000 0.804 187 D CB 0.407 41.247 40.800 0.066 0.000 1.331 187 D HN -0.092 nan 8.370 nan 0.000 0.432 188 A N 0.262 123.122 122.820 0.067 0.000 1.902 188 A HA 0.133 4.453 4.320 0.000 0.000 0.217 188 A C 2.246 179.873 177.584 0.072 0.000 1.181 188 A CA 2.506 54.583 52.037 0.067 0.000 0.623 188 A CB -1.456 17.574 19.000 0.050 0.000 0.818 188 A HN 0.797 nan 8.150 nan 0.000 0.443 189 A N -0.588 122.269 122.820 0.062 0.000 1.908 189 A HA -0.223 4.097 4.320 0.000 0.000 0.218 189 A C 1.982 179.605 177.584 0.065 0.000 1.181 189 A CA 1.795 53.864 52.037 0.054 0.000 0.627 189 A CB -0.528 18.498 19.000 0.044 0.000 0.818 189 A HN 0.627 nan 8.150 nan 0.000 0.445 190 E N -1.059 119.195 120.200 0.090 0.000 2.478 190 E HA -0.148 4.202 4.350 0.000 0.000 0.198 190 E C 2.010 178.709 176.600 0.164 0.000 1.046 190 E CA 0.672 57.143 56.400 0.117 0.000 0.870 190 E CB -0.001 29.793 29.700 0.158 0.000 0.818 190 E HN 0.816 nan 8.360 nan 0.000 0.527 191 Q N -0.701 119.203 119.800 0.172 0.000 2.165 191 Q HA -0.049 4.291 4.340 0.000 0.000 0.197 191 Q C 1.804 177.908 176.000 0.173 0.000 0.952 191 Q CA 1.196 57.148 55.803 0.249 0.000 0.848 191 Q CB 0.311 29.173 28.738 0.207 0.000 0.931 191 Q HN 0.122 nan 8.270 nan 0.000 0.470 192 T N 1.278 115.894 114.554 0.104 0.000 2.833 192 T HA -0.168 4.182 4.350 0.000 0.000 0.269 192 T C 1.573 176.291 174.700 0.030 0.000 1.054 192 T CA 1.487 63.629 62.100 0.069 0.000 1.135 192 T CB -0.096 68.802 68.868 0.050 0.000 0.869 192 T HN 0.251 nan 8.240 nan 0.000 0.466 193 K N 0.370 120.774 120.400 0.007 0.000 1.984 193 K HA -0.046 4.274 4.320 0.000 0.000 0.209 193 K C 1.975 178.492 176.600 -0.138 0.000 1.046 193 K CA 1.189 57.447 56.287 -0.048 0.000 0.934 193 K CB -0.147 32.329 32.500 -0.040 0.000 0.717 193 K HN 0.168 nan 8.250 nan 0.000 0.438 194 L N -0.615 120.465 121.223 -0.239 0.000 2.162 194 L HA -0.037 4.303 4.340 0.000 0.000 0.205 194 L C 1.257 177.705 176.870 -0.704 0.000 1.086 194 L CA 1.349 55.803 54.840 -0.643 0.000 0.778 194 L CB -0.064 41.388 42.059 -1.013 0.000 0.928 194 L HN 0.247 nan 8.230 nan 0.000 0.446 195 Y N -3.533 116.834 120.300 0.111 0.000 2.540 195 Y HA 0.226 4.776 4.550 0.000 0.000 0.257 195 Y C 1.688 177.666 175.900 0.131 0.000 1.090 195 Y CA 0.091 58.294 58.100 0.171 0.000 1.242 195 Y CB 0.469 38.967 38.460 0.063 0.000 1.325 195 Y HN -0.009 nan 8.280 nan 0.000 0.544 196 Q N 0.510 120.421 119.800 0.185 0.000 3.818 196 Q HA -0.247 4.093 4.340 0.000 0.000 0.222 196 Q C -0.913 175.151 176.000 0.106 0.000 2.686 196 Q CA 1.982 57.861 55.803 0.127 0.000 0.283 196 Q CB -1.601 27.221 28.738 0.140 0.000 0.195 196 Q HN 0.495 nan 8.270 nan 0.000 0.503 197 N N 2.937 121.697 118.700 0.100 0.000 2.454 197 N HA 0.129 4.869 4.740 0.000 0.000 0.260 197 N C -1.812 173.731 175.510 0.055 0.000 1.218 197 N CA -0.033 53.055 53.050 0.063 0.000 0.904 197 N CB 0.415 38.922 38.487 0.034 0.000 1.065 197 N HN 0.352 nan 8.380 nan 0.000 0.462 198 P HA -0.131 nan 4.420 nan 0.000 0.214 198 P C -0.330 176.994 177.300 0.041 0.000 1.163 198 P CA 1.549 64.677 63.100 0.047 0.000 0.889 198 P CB 0.080 31.804 31.700 0.040 0.000 0.790 199 T N 0.320 114.898 114.554 0.040 0.000 2.792 199 T HA 0.502 4.852 4.350 0.000 0.000 0.280 199 T C 0.032 174.767 174.700 0.059 0.000 0.990 199 T CA -0.613 61.513 62.100 0.043 0.000 0.960 199 T CB 1.797 70.691 68.868 0.044 0.000 0.939 199 T HN 0.191 nan 8.240 nan 0.000 0.439 200 T N 0.186 114.761 114.554 0.034 0.000 2.907 200 T HA 0.860 5.210 4.350 0.000 0.000 0.290 200 T C -1.168 173.573 174.700 0.068 0.000 1.066 200 T CA -0.933 61.157 62.100 -0.018 0.000 1.012 200 T CB 1.658 70.395 68.868 -0.218 0.000 1.184 200 T HN 0.789 nan 8.240 nan 0.000 0.522 201 Y N -1.407 118.811 120.300 -0.136 0.000 2.725 201 Y HA 0.840 5.390 4.550 0.000 0.000 0.333 201 Y C -1.949 173.859 175.900 -0.154 0.000 1.242 201 Y CA -1.772 56.254 58.100 -0.123 0.000 1.059 201 Y CB 1.076 39.475 38.460 -0.102 0.000 1.306 201 Y HN 0.763 nan 8.280 nan 0.000 0.454 202 I N 1.309 121.852 120.570 -0.045 0.000 2.769 202 I HA 0.573 4.743 4.170 0.000 0.000 0.298 202 I C -1.214 174.880 176.117 -0.039 0.000 1.128 202 I CA -1.046 60.156 61.300 -0.164 0.000 1.031 202 I CB 2.737 40.673 38.000 -0.106 0.000 1.235 202 I HN 0.725 nan 8.210 nan 0.000 0.423 203 S N 4.049 119.671 115.700 -0.131 0.000 2.381 203 S HA 0.291 4.761 4.470 0.000 0.000 0.193 203 S C -0.498 173.933 174.600 -0.282 0.000 1.287 203 S CA -0.705 57.420 58.200 -0.124 0.000 1.199 203 S CB 0.898 64.088 63.200 -0.018 0.000 1.214 203 S HN 0.490 nan 8.310 nan 0.000 0.444 204 V N 0.096 119.771 119.914 -0.399 0.000 2.732 204 V HA 0.995 5.115 4.120 0.000 0.000 0.297 204 V C 0.317 176.129 176.094 -0.470 0.000 1.060 204 V CA -0.013 61.867 62.300 -0.701 0.000 1.038 204 V CB 1.080 32.260 31.823 -1.073 0.000 1.003 204 V HN 0.883 nan 8.190 nan 0.000 0.481 205 G N 3.245 111.746 108.800 -0.499 0.000 2.668 205 G HA2 0.619 4.579 3.960 0.000 0.000 0.284 205 G HA3 0.619 4.579 3.960 0.000 0.000 0.284 205 G C -0.491 174.257 174.900 -0.253 0.000 1.456 205 G CA 0.139 45.063 45.100 -0.293 0.000 1.214 205 G HN 1.334 nan 8.290 nan 0.000 0.568 206 T N -1.506 112.946 114.554 -0.169 0.000 2.735 206 T HA 0.600 4.950 4.350 0.000 0.000 0.262 206 T C 1.878 176.539 174.700 -0.065 0.000 0.955 206 T CA 0.491 62.531 62.100 -0.100 0.000 1.022 206 T CB 1.136 69.969 68.868 -0.057 0.000 1.455 206 T HN 0.863 nan 8.240 nan 0.000 0.583 207 S N -0.548 115.132 115.700 -0.033 0.000 2.489 207 S HA -0.016 4.454 4.470 0.000 0.000 0.228 207 S C 1.875 176.464 174.600 -0.019 0.000 0.995 207 S CA 1.099 59.285 58.200 -0.024 0.000 0.934 207 S CB -1.158 62.036 63.200 -0.010 0.000 0.771 207 S HN 1.014 nan 8.310 nan 0.000 0.522 208 T N -1.092 113.454 114.554 -0.015 0.000 3.042 208 T HA 0.351 4.701 4.350 0.000 0.000 0.245 208 T C 0.504 175.192 174.700 -0.020 0.000 1.029 208 T CA -0.333 61.761 62.100 -0.010 0.000 1.120 208 T CB -0.536 68.335 68.868 0.006 0.000 0.917 208 T HN 0.235 nan 8.240 nan 0.000 0.467 209 L N 2.462 123.666 121.223 -0.032 0.000 2.466 209 L HA 0.599 4.939 4.340 0.000 0.000 0.257 209 L C -0.028 176.806 176.870 -0.060 0.000 1.189 209 L CA -0.009 54.807 54.840 -0.040 0.000 0.813 209 L CB 0.883 42.912 42.059 -0.049 0.000 1.118 209 L HN 0.350 nan 8.230 nan 0.000 0.471 210 N N 1.509 120.175 118.700 -0.056 0.000 2.609 210 N HA 0.085 4.825 4.740 0.000 0.000 0.251 210 N C -1.347 174.127 175.510 -0.061 0.000 1.526 210 N CA -0.344 52.666 53.050 -0.066 0.000 0.931 210 N CB 0.256 38.714 38.487 -0.048 0.000 1.460 210 N HN 0.687 nan 8.380 nan 0.000 0.526 211 Q N 1.039 120.792 119.800 -0.078 0.000 2.256 211 Q HA 0.440 4.780 4.340 0.000 0.000 0.254 211 Q C -0.695 175.257 176.000 -0.079 0.000 0.916 211 Q CA -0.610 55.157 55.803 -0.060 0.000 0.932 211 Q CB 1.057 29.775 28.738 -0.033 0.000 1.207 211 Q HN 0.267 nan 8.270 nan 0.000 0.426 212 R N 4.257 124.724 120.500 -0.056 0.000 2.435 212 R HA 0.454 4.794 4.340 0.000 0.000 0.308 212 R C -1.880 174.403 176.300 -0.028 0.000 0.975 212 R CA -0.241 55.835 56.100 -0.040 0.000 0.867 212 R CB 0.723 30.996 30.300 -0.046 0.000 1.171 212 R HN 0.654 nan 8.270 nan 0.000 0.470 213 L N 4.104 125.310 121.223 -0.029 0.000 2.334 213 L HA 0.751 5.091 4.340 0.000 0.000 0.270 213 L C -0.844 176.036 176.870 0.016 0.000 1.018 213 L CA -1.180 53.639 54.840 -0.035 0.000 0.811 213 L CB 2.285 44.263 42.059 -0.135 0.000 1.271 213 L HN 0.393 nan 8.230 nan 0.000 0.443 214 V N 1.172 121.107 119.914 0.035 0.000 2.808 214 V HA 0.427 4.547 4.120 0.000 0.000 0.308 214 V C -2.472 173.669 176.094 0.078 0.000 1.099 214 V CA -1.495 60.832 62.300 0.046 0.000 0.920 214 V CB 1.876 33.730 31.823 0.050 0.000 1.014 214 V HN 0.589 nan 8.190 nan 0.000 0.425 215 P HA 0.547 nan 4.420 nan 0.000 0.277 215 P C -0.958 176.452 177.300 0.184 0.000 1.240 215 P CA -0.570 62.608 63.100 0.130 0.000 0.798 215 P CB 0.680 32.358 31.700 -0.037 0.000 0.979 216 R N 1.948 122.625 120.500 0.295 0.000 2.409 216 R HA 0.512 4.852 4.340 0.000 0.000 0.313 216 R C -0.532 175.766 176.300 -0.004 0.000 0.953 216 R CA -0.673 55.446 56.100 0.031 0.000 0.849 216 R CB 1.038 31.254 30.300 -0.140 0.000 1.171 216 R HN 0.451 nan 8.270 nan 0.000 0.458 217 I N 2.209 122.784 120.570 0.010 0.000 2.385 217 I HA 0.620 4.790 4.170 0.000 0.000 0.294 217 I C -0.006 176.111 176.117 0.000 0.000 0.988 217 I CA -0.233 61.077 61.300 0.017 0.000 1.265 217 I CB 1.832 39.851 38.000 0.033 0.000 1.388 217 I HN 0.659 nan 8.210 nan 0.000 0.480 218 A N 3.167 125.989 122.820 0.004 0.000 2.572 218 A HA 0.517 4.837 4.320 0.000 0.000 0.303 218 A C -0.580 177.010 177.584 0.010 0.000 1.059 218 A CA -0.754 51.283 52.037 -0.001 0.000 0.788 218 A CB 0.669 19.655 19.000 -0.023 0.000 1.282 218 A HN 0.569 nan 8.150 nan 0.000 0.397 219 T N 3.269 117.832 114.554 0.015 0.000 2.799 219 T HA 0.508 4.858 4.350 0.000 0.000 0.296 219 T C 0.445 175.152 174.700 0.013 0.000 0.947 219 T CA -0.071 62.041 62.100 0.020 0.000 1.141 219 T CB -0.055 68.826 68.868 0.021 0.000 0.891 219 T HN 0.753 nan 8.240 nan 0.000 0.533 220 R N 1.179 121.688 120.500 0.016 0.000 2.950 220 R HA 0.688 5.029 4.340 0.000 0.000 0.253 220 R C -0.505 175.803 176.300 0.013 0.000 1.168 220 R CA -1.083 55.023 56.100 0.011 0.000 1.014 220 R CB 0.682 30.987 30.300 0.008 0.000 1.228 220 R HN 0.425 nan 8.270 nan 0.000 0.487 221 S N 0.630 116.335 115.700 0.009 0.000 2.573 221 S HA 0.054 4.524 4.470 0.000 0.000 0.277 221 S C -0.165 174.439 174.600 0.008 0.000 1.346 221 S CA -0.277 57.928 58.200 0.008 0.000 1.034 221 S CB 0.312 63.516 63.200 0.005 0.000 0.879 221 S HN 0.274 nan 8.310 nan 0.000 0.528 222 K N 1.239 121.642 120.400 0.005 0.000 2.276 222 K HA 0.502 4.822 4.320 0.000 0.000 0.283 222 K C -1.052 175.543 176.600 -0.009 0.000 1.044 222 K CA -0.104 56.183 56.287 -0.001 0.000 0.944 222 K CB 0.800 33.301 32.500 0.002 0.000 1.012 222 K HN 0.293 nan 8.250 nan 0.000 0.472 223 V N 4.154 124.054 119.914 -0.024 0.000 2.623 223 V HA 0.228 4.348 4.120 0.000 0.000 0.304 223 V C 0.016 176.080 176.094 -0.051 0.000 1.054 223 V CA -0.960 61.325 62.300 -0.025 0.000 0.882 223 V CB 1.600 33.414 31.823 -0.015 0.000 1.002 223 V HN 1.005 nan 8.190 nan 0.000 0.424 224 N N 3.350 122.030 118.700 -0.034 0.000 2.725 224 N HA -0.223 4.517 4.740 0.000 0.000 0.249 224 N C 1.022 176.503 175.510 -0.049 0.000 1.103 224 N CA 0.749 53.776 53.050 -0.038 0.000 0.707 224 N CB -0.417 38.041 38.487 -0.047 0.000 1.043 224 N HN 1.534 nan 8.380 nan 0.000 0.553 225 G N -0.399 108.380 108.800 -0.035 0.000 2.198 225 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 225 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 225 G C -0.211 174.663 174.900 -0.044 0.000 1.025 225 G CA 0.885 45.970 45.100 -0.026 0.000 0.769 225 G HN 0.494 nan 8.290 nan 0.000 0.507 226 Q N -1.007 118.745 119.800 -0.079 0.000 2.331 226 Q HA 0.752 5.092 4.340 0.000 0.000 0.272 226 Q C 0.378 176.340 176.000 -0.063 0.000 1.062 226 Q CA -0.253 55.474 55.803 -0.126 0.000 0.806 226 Q CB 1.939 30.445 28.738 -0.388 0.000 1.312 226 Q HN 0.087 nan 8.270 nan 0.000 0.431 227 S N 0.589 116.294 115.700 0.009 0.000 2.701 227 S HA 0.407 4.877 4.470 0.000 0.000 0.242 227 S C 0.219 174.885 174.600 0.110 0.000 1.025 227 S CA 0.208 58.436 58.200 0.047 0.000 1.016 227 S CB 0.451 63.679 63.200 0.047 0.000 0.977 227 S HN 0.699 nan 8.310 nan 0.000 0.546 228 G N 1.341 110.262 108.800 0.202 0.000 2.528 228 G HA2 0.622 4.582 3.960 0.000 0.000 0.289 228 G HA3 0.622 4.582 3.960 0.000 0.000 0.289 228 G C -0.591 174.532 174.900 0.372 0.000 1.192 228 G CA -0.466 44.841 45.100 0.345 0.000 0.921 228 G HN 0.218 nan 8.290 nan 0.000 0.512 229 R N -0.396 120.305 120.500 0.336 0.000 2.698 229 R HA 0.385 4.725 4.340 0.000 0.000 0.275 229 R C -0.985 175.434 176.300 0.200 0.000 1.001 229 R CA -0.727 55.570 56.100 0.328 0.000 0.896 229 R CB 2.026 32.441 30.300 0.193 0.000 1.218 229 R HN 0.536 nan 8.270 nan 0.000 0.462 230 M N 1.434 121.084 119.600 0.084 0.000 2.134 230 M HA 0.371 4.851 4.480 0.000 0.000 0.310 230 M C -0.309 175.736 176.300 -0.424 0.000 0.966 230 M CA -0.501 54.618 55.300 -0.301 0.000 0.922 230 M CB 2.342 34.609 32.600 -0.555 0.000 1.537 230 M HN 0.427 nan 8.290 nan 0.000 0.424 231 E N 3.045 123.013 120.200 -0.387 0.000 2.146 231 E HA 0.472 4.822 4.350 0.000 0.000 0.282 231 E C -1.556 174.748 176.600 -0.492 0.000 0.989 231 E CA -0.356 55.870 56.400 -0.290 0.000 0.799 231 E CB 1.104 30.835 29.700 0.053 0.000 1.088 231 E HN 0.461 nan 8.360 nan 0.000 0.397 232 F N 3.502 123.139 119.950 -0.522 0.000 2.403 232 F HA 0.514 5.042 4.527 0.000 0.000 0.326 232 F C -0.172 175.032 175.800 -0.993 0.000 1.081 232 F CA -0.362 57.220 58.000 -0.697 0.000 1.041 232 F CB 0.891 39.259 39.000 -1.053 0.000 1.234 232 F HN 0.406 nan 8.300 nan 0.000 0.503 233 F N 0.500 120.045 119.950 -0.675 0.000 2.643 233 F HA 0.493 5.020 4.527 0.000 0.000 0.314 233 F C -0.977 174.214 175.800 -1.016 0.000 1.096 233 F CA -1.378 56.106 58.000 -0.860 0.000 0.953 233 F CB 1.795 40.099 39.000 -1.160 0.000 1.345 233 F HN 0.452 nan 8.300 nan 0.000 0.468 234 W N -0.051 120.858 121.300 -0.652 0.000 3.042 234 W HA 0.765 5.425 4.660 0.000 0.000 0.342 234 W C -1.888 174.675 176.519 0.074 0.000 1.240 234 W CA -1.117 56.049 57.345 -0.298 0.000 1.166 234 W CB 1.310 30.759 29.460 -0.017 0.000 1.469 234 W HN 0.705 nan 8.180 nan 0.000 0.579 235 T N 0.525 115.382 114.554 0.506 0.000 2.830 235 T HA 0.493 4.843 4.350 0.000 0.000 0.322 235 T C -1.649 173.332 174.700 0.468 0.000 1.501 235 T CA -0.597 61.702 62.100 0.330 0.000 1.036 235 T CB 1.418 70.469 68.868 0.304 0.000 1.379 235 T HN 0.427 nan 8.240 nan 0.000 0.493 236 I N 3.750 124.546 120.570 0.378 0.000 2.325 236 I HA 0.377 4.547 4.170 0.000 0.000 0.291 236 I C -0.468 175.782 176.117 0.222 0.000 1.019 236 I CA -0.790 60.703 61.300 0.320 0.000 1.302 236 I CB 1.252 39.441 38.000 0.315 0.000 1.401 236 I HN 0.424 nan 8.210 nan 0.000 0.485 237 L N 8.042 129.391 121.223 0.209 0.000 2.275 237 L HA 0.389 4.729 4.340 0.000 0.000 0.288 237 L C -0.005 176.956 176.870 0.152 0.000 1.046 237 L CA -0.337 54.604 54.840 0.169 0.000 0.805 237 L CB 0.697 42.868 42.059 0.187 0.000 1.193 237 L HN 0.340 nan 8.230 nan 0.000 0.426 238 K N 5.733 126.205 120.400 0.119 0.000 2.219 238 K HA 0.364 4.684 4.320 0.000 0.000 0.258 238 K C -2.373 174.285 176.600 0.098 0.000 1.008 238 K CA -1.565 54.782 56.287 0.101 0.000 0.928 238 K CB 0.174 32.719 32.500 0.075 0.000 0.983 238 K HN 0.374 nan 8.250 nan 0.000 0.484 239 P HA 0.013 nan 4.420 nan 0.000 0.264 239 P C -0.813 176.516 177.300 0.049 0.000 1.183 239 P CA 0.410 63.552 63.100 0.070 0.000 0.763 239 P CB 0.283 32.018 31.700 0.058 0.000 0.807 240 N N -0.966 117.755 118.700 0.035 0.000 2.708 240 N HA -0.226 4.514 4.740 0.000 0.000 0.251 240 N C -0.324 175.194 175.510 0.014 0.000 1.123 240 N CA 1.330 54.388 53.050 0.012 0.000 0.739 240 N CB -2.000 36.492 38.487 0.009 0.000 1.113 240 N HN 0.503 nan 8.380 nan 0.000 0.561 241 D N -0.644 119.776 120.400 0.034 0.000 2.252 241 D HA 0.748 5.388 4.640 0.000 0.000 0.245 241 D C -0.418 175.907 176.300 0.041 0.000 1.009 241 D CA -0.332 53.686 54.000 0.031 0.000 0.870 241 D CB 1.321 42.147 40.800 0.043 0.000 1.251 241 D HN 0.263 nan 8.370 nan 0.000 0.460 242 A N 2.965 125.795 122.820 0.016 0.000 2.295 242 A HA 0.649 4.969 4.320 0.000 0.000 0.318 242 A C -0.493 177.095 177.584 0.007 0.000 1.134 242 A CA -0.669 51.381 52.037 0.021 0.000 0.827 242 A CB 0.533 19.523 19.000 -0.017 0.000 1.136 242 A HN 0.656 nan 8.150 nan 0.000 0.493 243 I N 1.414 121.999 120.570 0.024 0.000 2.465 243 I HA 0.380 4.550 4.170 0.000 0.000 0.291 243 I C -1.205 174.759 176.117 -0.254 0.000 1.014 243 I CA -0.657 60.554 61.300 -0.149 0.000 1.093 243 I CB 1.398 39.344 38.000 -0.089 0.000 1.267 243 I HN 0.653 nan 8.210 nan 0.000 0.431 244 N N 7.197 125.599 118.700 -0.496 0.000 2.284 244 N HA 0.481 5.221 4.740 0.000 0.000 0.300 244 N C -1.666 173.437 175.510 -0.678 0.000 1.047 244 N CA -0.279 52.541 53.050 -0.384 0.000 0.821 244 N CB 2.035 40.394 38.487 -0.213 0.000 1.337 244 N HN 0.310 nan 8.380 nan 0.000 0.482 245 F N 0.346 120.201 119.950 -0.159 0.000 2.520 245 F HA 0.404 4.931 4.527 0.000 0.000 0.322 245 F C 0.566 176.209 175.800 -0.261 0.000 1.103 245 F CA -0.748 57.081 58.000 -0.285 0.000 0.926 245 F CB 2.207 41.033 39.000 -0.291 0.000 1.154 245 F HN 0.325 nan 8.300 nan 0.000 0.453 246 E N 1.406 121.510 120.200 -0.160 0.000 2.343 246 E HA 0.740 5.090 4.350 0.000 0.000 0.270 246 E C -1.496 174.883 176.600 -0.367 0.000 0.895 246 E CA -0.561 55.754 56.400 -0.142 0.000 0.767 246 E CB 2.266 31.977 29.700 0.018 0.000 1.248 246 E HN 0.599 nan 8.360 nan 0.000 0.440 247 S N 1.819 117.264 115.700 -0.424 0.000 2.622 247 S HA 0.262 4.732 4.470 0.000 0.000 0.275 247 S C -2.018 172.268 174.600 -0.523 0.000 1.112 247 S CA -0.630 57.127 58.200 -0.737 0.000 0.837 247 S CB 0.788 63.563 63.200 -0.707 0.000 1.082 247 S HN 0.666 nan 8.310 nan 0.000 0.456 248 N N 1.246 119.500 118.700 -0.744 0.000 2.622 248 N HA 0.507 5.247 4.740 0.000 0.000 0.304 248 N C -0.247 174.755 175.510 -0.847 0.000 1.844 248 N CA 0.225 52.964 53.050 -0.518 0.000 0.886 248 N CB 0.710 39.079 38.487 -0.195 0.000 1.366 248 N HN 1.172 nan 8.380 nan 0.000 0.491 249 G N 0.339 108.466 108.800 -1.123 0.000 2.343 249 G HA2 0.237 4.197 3.960 0.000 0.000 0.298 249 G HA3 0.237 4.197 3.960 0.000 0.000 0.298 249 G C -0.506 173.991 174.900 -0.671 0.000 1.644 249 G CA -0.405 44.105 45.100 -0.983 0.000 0.958 249 G HN 0.194 nan 8.290 nan 0.000 0.702 250 N N -2.005 116.124 118.700 -0.952 0.000 2.815 250 N HA -0.241 4.499 4.740 0.000 0.000 0.247 250 N C 0.234 175.586 175.510 -0.263 0.000 1.030 250 N CA 1.468 54.015 53.050 -0.839 0.000 0.881 250 N CB -0.849 37.277 38.487 -0.601 0.000 1.134 250 N HN 0.994 nan 8.380 nan 0.000 0.582 251 F N 2.609 122.406 119.950 -0.254 0.000 2.464 251 F HA 0.390 4.917 4.527 0.000 0.000 0.353 251 F C 0.204 175.962 175.800 -0.070 0.000 1.191 251 F CA -1.194 56.718 58.000 -0.147 0.000 1.147 251 F CB -0.078 38.839 39.000 -0.139 0.000 1.294 251 F HN -0.013 nan 8.300 nan 0.000 0.583 252 I N 6.399 126.757 120.570 -0.354 0.000 2.483 252 I HA 0.143 4.313 4.170 0.000 0.000 0.291 252 I C 0.638 176.339 176.117 -0.693 0.000 1.112 252 I CA 0.058 61.120 61.300 -0.398 0.000 1.350 252 I CB -0.085 37.742 38.000 -0.288 0.000 1.419 252 I HN 0.699 nan 8.210 nan 0.000 0.523 253 A N 9.921 132.244 122.820 -0.828 0.000 2.279 253 A HA 0.774 5.094 4.320 0.000 0.000 0.303 253 A C -2.431 174.944 177.584 -0.349 0.000 1.108 253 A CA -1.517 49.924 52.037 -0.994 0.000 0.830 253 A CB 0.432 18.922 19.000 -0.850 0.000 1.106 253 A HN 0.406 nan 8.150 nan 0.000 0.493 254 P HA 0.295 nan 4.420 nan 0.000 0.279 254 P C -0.131 177.139 177.300 -0.050 0.000 1.252 254 P CA -0.033 63.022 63.100 -0.076 0.000 0.811 254 P CB 1.930 33.598 31.700 -0.052 0.000 1.035 255 E N 0.413 120.570 120.200 -0.072 0.000 2.419 255 E HA 0.084 4.434 4.350 0.000 0.000 0.197 255 E C -0.256 176.061 176.600 -0.471 0.000 0.920 255 E CA 0.128 56.379 56.400 -0.248 0.000 1.085 255 E CB 0.232 29.780 29.700 -0.253 0.000 1.084 255 E HN 0.411 nan 8.360 nan 0.000 0.490 256 Y N 0.024 120.251 120.300 -0.121 0.000 2.496 256 Y HA 0.695 5.246 4.550 0.000 0.000 0.331 256 Y C 0.235 175.945 175.900 -0.317 0.000 1.140 256 Y CA -0.683 57.283 58.100 -0.222 0.000 1.166 256 Y CB 1.853 40.151 38.460 -0.271 0.000 1.249 256 Y HN 0.123 nan 8.280 nan 0.000 0.479 257 A N 0.399 123.086 122.820 -0.222 0.000 2.793 257 A HA 0.827 5.147 4.320 0.000 0.000 0.236 257 A C -2.163 175.117 177.584 -0.507 0.000 1.242 257 A CA -0.710 51.159 52.037 -0.280 0.000 0.885 257 A CB 0.887 19.781 19.000 -0.176 0.000 1.436 257 A HN 0.709 nan 8.150 nan 0.000 0.483 258 Y N 0.308 120.530 120.300 -0.128 0.000 2.400 258 Y HA 0.304 4.854 4.550 0.000 0.000 0.335 258 Y C -0.193 175.680 175.900 -0.045 0.000 1.066 258 Y CA -0.506 57.468 58.100 -0.210 0.000 1.285 258 Y CB 1.645 39.721 38.460 -0.640 0.000 1.103 258 Y HN 0.556 nan 8.280 nan 0.000 0.490 259 K N 3.889 124.392 120.400 0.172 0.000 2.402 259 K HA 0.122 4.442 4.320 0.000 0.000 0.279 259 K C -0.269 176.503 176.600 0.287 0.000 1.082 259 K CA 0.404 56.800 56.287 0.183 0.000 1.080 259 K CB 0.352 32.925 32.500 0.121 0.000 0.899 259 K HN 0.595 nan 8.250 nan 0.000 0.469 260 I N 5.191 125.929 120.570 0.281 0.000 2.372 260 I HA -0.097 4.073 4.170 0.000 0.000 0.298 260 I C 1.053 177.248 176.117 0.130 0.000 1.137 260 I CA -0.223 61.246 61.300 0.281 0.000 1.314 260 I CB 0.268 38.412 38.000 0.241 0.000 1.444 260 I HN 0.483 nan 8.210 nan 0.000 0.541 261 V N 5.392 125.347 119.914 0.068 0.000 2.561 261 V HA -0.004 4.116 4.120 0.000 0.000 0.206 261 V C 0.981 177.064 176.094 -0.017 0.000 1.143 261 V CA 0.180 62.489 62.300 0.015 0.000 1.198 261 V CB -0.235 31.573 31.823 -0.026 0.000 0.784 261 V HN 0.613 nan 8.190 nan 0.000 0.494 262 K N 0.955 121.325 120.400 -0.050 0.000 2.326 262 K HA 0.202 4.522 4.320 0.000 0.000 0.275 262 K C -0.310 176.200 176.600 -0.151 0.000 1.018 262 K CA 0.199 56.430 56.287 -0.093 0.000 0.962 262 K CB 0.446 32.874 32.500 -0.120 0.000 0.953 262 K HN 0.351 nan 8.250 nan 0.000 0.475 263 K N 1.338 121.673 120.400 -0.108 0.000 2.312 263 K HA 0.696 5.016 4.320 0.000 0.000 0.236 263 K C 0.030 176.569 176.600 -0.101 0.000 1.079 263 K CA -0.715 55.510 56.287 -0.103 0.000 0.900 263 K CB 1.770 34.242 32.500 -0.047 0.000 1.297 263 K HN 0.795 nan 8.250 nan 0.000 0.498 264 G N 0.230 108.984 108.800 -0.076 0.000 2.055 264 G HA2 -0.098 3.862 3.960 0.000 0.000 0.160 264 G HA3 -0.098 3.862 3.960 0.000 0.000 0.160 264 G C -1.633 173.236 174.900 -0.051 0.000 1.087 264 G CA -0.586 44.478 45.100 -0.060 0.000 1.269 264 G HN 0.506 nan 8.290 nan 0.000 0.461 265 D N 0.808 121.180 120.400 -0.047 0.000 2.505 265 D HA 0.742 5.382 4.640 0.000 0.000 0.249 265 D C -0.171 176.139 176.300 0.016 0.000 1.082 265 D CA 0.539 54.527 54.000 -0.019 0.000 0.839 265 D CB 1.724 42.516 40.800 -0.013 0.000 1.317 265 D HN 0.690 nan 8.370 nan 0.000 0.497 266 S N 0.926 116.654 115.700 0.047 0.000 2.615 266 S HA 0.672 5.142 4.470 0.000 0.000 0.268 266 S C -1.550 173.099 174.600 0.082 0.000 1.146 266 S CA -0.474 57.808 58.200 0.136 0.000 0.818 266 S CB 1.490 64.860 63.200 0.283 0.000 1.111 266 S HN 0.227 nan 8.310 nan 0.000 0.465 267 T N 1.965 116.580 114.554 0.102 0.000 2.903 267 T HA 0.538 4.888 4.350 0.000 0.000 0.299 267 T C -0.915 173.811 174.700 0.043 0.000 1.093 267 T CA -0.529 61.592 62.100 0.035 0.000 1.002 267 T CB 1.042 69.906 68.868 -0.006 0.000 1.127 267 T HN 0.588 nan 8.240 nan 0.000 0.488 268 I N 2.705 123.268 120.570 -0.012 0.000 2.308 268 I HA 0.329 4.499 4.170 0.000 0.000 0.293 268 I C 0.182 176.283 176.117 -0.027 0.000 1.078 268 I CA -0.161 61.114 61.300 -0.043 0.000 1.292 268 I CB 0.596 38.544 38.000 -0.087 0.000 1.423 268 I HN 0.409 nan 8.210 nan 0.000 0.493 269 M N 6.393 125.992 119.600 -0.002 0.000 2.444 269 M HA 0.370 4.850 4.480 0.000 0.000 0.319 269 M C -0.391 175.892 176.300 -0.028 0.000 1.183 269 M CA -0.481 54.818 55.300 -0.003 0.000 1.032 269 M CB 0.973 33.604 32.600 0.051 0.000 1.569 269 M HN 0.316 nan 8.290 nan 0.000 0.468 270 K N 2.730 123.105 120.400 -0.041 0.000 2.533 270 K HA 0.279 4.599 4.320 0.000 0.000 0.207 270 K C -1.165 175.395 176.600 -0.067 0.000 1.052 270 K CA -0.122 56.137 56.287 -0.047 0.000 1.030 270 K CB 1.021 33.503 32.500 -0.030 0.000 1.522 270 K HN 0.681 nan 8.250 nan 0.000 0.543 271 S N 0.511 116.178 115.700 -0.056 0.000 2.664 271 S HA 0.382 4.852 4.470 0.000 0.000 0.304 271 S C 0.548 175.125 174.600 -0.038 0.000 1.099 271 S CA -0.338 57.826 58.200 -0.060 0.000 1.003 271 S CB 1.647 64.818 63.200 -0.049 0.000 1.092 271 S HN 0.380 nan 8.310 nan 0.000 0.525 272 E N 1.078 121.259 120.200 -0.032 0.000 2.244 272 E HA 0.379 4.729 4.350 0.000 0.000 0.196 272 E C -0.101 176.495 176.600 -0.007 0.000 0.939 272 E CA 0.077 56.467 56.400 -0.017 0.000 0.884 272 E CB -0.012 29.680 29.700 -0.012 0.000 0.850 272 E HN 0.602 nan 8.360 nan 0.000 0.481 273 L N 1.893 123.112 121.223 -0.006 0.000 2.490 273 L HA 0.001 4.341 4.340 0.000 0.000 0.274 273 L C 0.603 177.486 176.870 0.021 0.000 1.201 273 L CA 0.110 54.955 54.840 0.008 0.000 0.869 273 L CB 0.621 42.684 42.059 0.007 0.000 1.123 273 L HN 0.063 nan 8.230 nan 0.000 0.484 274 E N 1.733 121.952 120.200 0.031 0.000 2.622 274 E HA 0.115 4.465 4.350 0.000 0.000 0.255 274 E C -0.934 175.727 176.600 0.102 0.000 1.313 274 E CA -0.346 56.089 56.400 0.059 0.000 1.011 274 E CB 0.387 30.119 29.700 0.053 0.000 1.173 274 E HN 0.312 nan 8.360 nan 0.000 0.601 275 Y N -0.592 119.692 120.300 -0.026 0.000 2.607 275 Y HA 0.281 4.831 4.550 0.000 0.000 0.348 275 Y C 1.124 177.016 175.900 -0.012 0.000 1.261 275 Y CA 1.180 59.266 58.100 -0.024 0.000 1.480 275 Y CB 0.784 39.220 38.460 -0.040 0.000 1.358 275 Y HN 0.449 nan 8.280 nan 0.000 0.630 276 G N 2.734 111.207 108.800 -0.546 0.000 4.008 276 G HA2 0.023 3.983 3.960 0.000 0.000 0.278 276 G HA3 0.023 3.983 3.960 0.000 0.000 0.278 276 G C -0.377 174.222 174.900 -0.501 0.000 1.021 276 G CA -0.144 44.724 45.100 -0.387 0.000 0.833 276 G HN 0.838 nan 8.290 nan 0.000 0.454 277 N N 0.140 118.244 118.700 -0.994 0.000 2.705 277 N HA -0.187 4.553 4.740 0.000 0.000 0.255 277 N C 0.416 175.749 175.510 -0.295 0.000 1.008 277 N CA 1.096 53.810 53.050 -0.559 0.000 0.742 277 N CB -1.651 36.736 38.487 -0.167 0.000 0.906 277 N HN 0.625 nan 8.380 nan 0.000 0.541 278 c N -1.154 117.253 118.600 -0.323 0.000 2.668 278 c HA 0.773 5.343 4.570 0.000 0.000 0.355 278 c C 0.392 174.449 174.090 -0.056 0.000 1.277 278 c CA -1.166 55.078 56.329 -0.141 0.000 1.787 278 c CB 1.799 44.234 42.510 -0.125 0.000 2.233 278 c HN 0.467 nan 8.230 nan 0.000 0.495 279 N N -0.525 118.165 118.700 -0.017 0.000 2.240 279 N HA 0.765 5.505 4.740 0.000 0.000 0.302 279 N C -1.210 174.309 175.510 0.015 0.000 1.106 279 N CA 0.227 53.289 53.050 0.019 0.000 0.778 279 N CB 2.307 40.806 38.487 0.021 0.000 1.431 279 N HN 1.064 nan 8.380 nan 0.000 0.479 280 T N 0.314 114.886 114.554 0.030 0.000 2.840 280 T HA 0.355 4.706 4.350 0.000 0.000 0.317 280 T C -0.076 174.633 174.700 0.014 0.000 1.401 280 T CA -0.474 61.635 62.100 0.015 0.000 1.028 280 T CB 0.780 69.653 68.868 0.010 0.000 1.317 280 T HN 0.514 nan 8.240 nan 0.000 0.495 281 K N 0.502 120.900 120.400 -0.003 0.000 2.400 281 K HA 0.314 4.634 4.320 0.000 0.000 0.194 281 K C 0.333 176.918 176.600 -0.025 0.000 1.033 281 K CA 0.074 56.356 56.287 -0.009 0.000 1.021 281 K CB 0.232 32.724 32.500 -0.013 0.000 0.808 281 K HN 0.450 nan 8.250 nan 0.000 0.505 282 c N 1.018 119.595 118.600 -0.039 0.000 2.989 282 c HA 0.340 4.910 4.570 0.000 0.000 0.397 282 c C -1.970 172.063 174.090 -0.094 0.000 1.022 282 c CA -0.667 55.618 56.329 -0.073 0.000 1.232 282 c CB 1.202 43.665 42.510 -0.078 0.000 1.638 282 c HN 0.358 nan 8.230 nan 0.000 0.534 283 Q N 2.567 122.279 119.800 -0.145 0.000 2.451 283 Q HA 0.892 5.232 4.340 0.000 0.000 0.281 283 Q C -0.289 175.599 176.000 -0.186 0.000 1.099 283 Q CA 0.009 55.711 55.803 -0.169 0.000 0.806 283 Q CB 2.386 30.974 28.738 -0.250 0.000 1.419 283 Q HN 1.037 nan 8.270 nan 0.000 0.427 284 T N -1.378 113.079 114.554 -0.162 0.000 2.865 284 T HA 0.582 4.932 4.350 0.000 0.000 0.294 284 T C -2.225 172.354 174.700 -0.201 0.000 1.119 284 T CA -1.887 60.120 62.100 -0.155 0.000 1.007 284 T CB 1.338 70.137 68.868 -0.114 0.000 1.225 284 T HN 0.424 nan 8.240 nan 0.000 0.515 285 P HA 0.108 nan 4.420 nan 0.000 0.226 285 P C 0.927 178.042 177.300 -0.308 0.000 1.146 285 P CA 1.045 63.944 63.100 -0.336 0.000 0.773 285 P CB -0.002 31.328 31.700 -0.616 0.000 0.772 286 M N -3.031 116.364 119.600 -0.343 0.000 2.304 286 M HA 0.320 4.800 4.480 0.000 0.000 0.281 286 M C 0.456 176.504 176.300 -0.421 0.000 1.014 286 M CA 0.111 55.194 55.300 -0.362 0.000 1.054 286 M CB 1.344 33.683 32.600 -0.436 0.000 1.551 286 M HN -0.104 nan 8.290 nan 0.000 0.548 287 G N 0.296 108.906 108.800 -0.316 0.000 2.347 287 G HA2 0.455 4.415 3.960 0.000 0.000 0.303 287 G HA3 0.455 4.415 3.960 0.000 0.000 0.303 287 G C -1.696 173.154 174.900 -0.084 0.000 1.481 287 G CA -0.545 44.479 45.100 -0.126 0.000 0.914 287 G HN 0.207 nan 8.290 nan 0.000 0.638 288 A N -0.333 122.482 122.820 -0.008 0.000 2.296 288 A HA 0.841 5.161 4.320 0.000 0.000 0.264 288 A C 0.125 177.709 177.584 0.001 0.000 1.097 288 A CA -0.255 51.770 52.037 -0.020 0.000 0.811 288 A CB 0.391 19.387 19.000 -0.006 0.000 1.072 288 A HN 0.977 nan 8.150 nan 0.000 0.495 289 I N 0.527 121.075 120.570 -0.036 0.000 2.498 289 I HA 0.195 4.366 4.170 0.000 0.000 0.290 289 I C 0.229 176.329 176.117 -0.028 0.000 1.032 289 I CA -0.563 60.714 61.300 -0.038 0.000 1.073 289 I CB 2.148 40.072 38.000 -0.126 0.000 1.251 289 I HN 0.715 nan 8.210 nan 0.000 0.426 290 N N 2.201 120.895 118.700 -0.010 0.000 2.381 290 N HA -0.080 4.660 4.740 0.000 0.000 0.182 290 N C 0.606 176.111 175.510 -0.008 0.000 1.025 290 N CA 0.572 53.618 53.050 -0.007 0.000 0.888 290 N CB 0.198 38.686 38.487 0.000 0.000 0.965 290 N HN 0.698 nan 8.380 nan 0.000 0.438 291 S N -1.942 113.752 115.700 -0.010 0.000 2.681 291 S HA 0.453 4.923 4.470 0.000 0.000 0.299 291 S C 0.605 175.206 174.600 0.001 0.000 1.113 291 S CA -0.648 57.553 58.200 0.002 0.000 1.013 291 S CB 1.826 65.037 63.200 0.018 0.000 1.076 291 S HN -0.007 nan 8.310 nan 0.000 0.534 292 S N 1.066 116.771 115.700 0.009 0.000 2.539 292 S HA 0.289 4.759 4.470 0.000 0.000 0.221 292 S C 0.383 174.994 174.600 0.018 0.000 0.987 292 S CA -0.464 57.740 58.200 0.007 0.000 0.929 292 S CB -0.206 62.998 63.200 0.006 0.000 0.832 292 S HN 0.628 nan 8.310 nan 0.000 0.492 293 M N 3.012 122.635 119.600 0.038 0.000 2.250 293 M HA 0.101 4.581 4.480 0.000 0.000 0.337 293 M C -1.516 174.816 176.300 0.052 0.000 1.161 293 M CA -1.628 53.714 55.300 0.070 0.000 1.088 293 M CB -0.340 32.322 32.600 0.104 0.000 1.639 293 M HN -0.068 nan 8.290 nan 0.000 0.447 294 P HA 0.023 nan 4.420 nan 0.000 0.229 294 P C -0.388 176.681 177.300 -0.385 0.000 1.160 294 P CA 1.184 64.187 63.100 -0.163 0.000 0.777 294 P CB 0.262 31.862 31.700 -0.167 0.000 0.814 295 F N -0.833 119.145 119.950 0.047 0.000 2.664 295 F HA 0.558 5.085 4.527 0.000 0.000 0.329 295 F C 0.698 176.565 175.800 0.111 0.000 1.090 295 F CA -0.808 57.216 58.000 0.039 0.000 0.978 295 F CB 1.109 40.089 39.000 -0.033 0.000 1.378 295 F HN -0.100 nan 8.300 nan 0.000 0.495 296 H N -1.840 117.338 119.070 0.181 0.000 2.981 296 H HA 0.418 4.974 4.556 0.000 0.000 0.327 296 H C -1.584 173.705 175.328 -0.065 0.000 1.342 296 H CA -1.062 55.034 56.048 0.080 0.000 1.123 296 H CB 1.289 31.113 29.762 0.103 0.000 1.851 296 H HN 0.573 nan 8.280 nan 0.000 0.531 297 N N 0.550 119.209 118.700 -0.068 0.000 2.240 297 N HA 0.169 4.909 4.740 0.000 0.000 0.240 297 N C 0.043 175.649 175.510 0.159 0.000 1.277 297 N CA -0.194 52.681 53.050 -0.292 0.000 0.873 297 N CB 0.724 39.066 38.487 -0.242 0.000 1.222 297 N HN 0.448 nan 8.380 nan 0.000 0.507 298 I N 0.188 121.048 120.570 0.482 0.000 2.163 298 I HA -0.103 4.067 4.170 0.000 0.000 0.240 298 I C 0.194 176.598 176.117 0.479 0.000 1.081 298 I CA 1.380 62.950 61.300 0.450 0.000 1.353 298 I CB -0.070 38.162 38.000 0.385 0.000 1.054 298 I HN 0.335 nan 8.210 nan 0.000 0.407 299 H N -1.016 118.322 119.070 0.446 0.000 3.151 299 H HA 0.138 4.694 4.556 0.000 0.000 0.333 299 H C -2.252 173.001 175.328 -0.125 0.000 1.093 299 H CA -1.071 55.059 56.048 0.138 0.000 1.342 299 H CB 1.843 31.621 29.762 0.027 0.000 1.983 299 H HN -0.293 nan 8.280 nan 0.000 0.503 300 P HA -0.109 nan 4.420 nan 0.000 0.215 300 P C 0.259 177.365 177.300 -0.324 0.000 1.157 300 P CA 0.547 63.072 63.100 -0.958 0.000 0.863 300 P CB 0.420 31.506 31.700 -1.024 0.000 0.787 301 L N 1.046 122.161 121.223 -0.179 0.000 2.449 301 L HA 0.124 4.464 4.340 0.000 0.000 0.266 301 L C 0.647 177.590 176.870 0.120 0.000 1.321 301 L CA 1.006 55.885 54.840 0.065 0.000 1.194 301 L CB -1.775 40.377 42.059 0.155 0.000 1.384 301 L HN -0.107 nan 8.230 nan 0.000 0.438 302 T N 2.867 117.449 114.554 0.048 0.000 2.925 302 T HA 0.808 5.158 4.350 0.000 0.000 0.285 302 T C -0.236 174.439 174.700 -0.041 0.000 1.021 302 T CA -0.332 61.784 62.100 0.027 0.000 1.042 302 T CB 1.719 70.660 68.868 0.122 0.000 1.037 302 T HN 0.331 nan 8.240 nan 0.000 0.481 303 I N -0.784 119.721 120.570 -0.108 0.000 2.894 303 I HA 0.956 5.126 4.170 0.000 0.000 0.302 303 I C 0.011 176.052 176.117 -0.128 0.000 1.188 303 I CA -0.317 60.907 61.300 -0.126 0.000 1.014 303 I CB 1.863 39.748 38.000 -0.193 0.000 1.242 303 I HN 0.936 nan 8.210 nan 0.000 0.430 304 G N 2.631 111.382 108.800 -0.082 0.000 2.362 304 G HA2 -0.026 3.934 3.960 0.000 0.000 0.517 304 G HA3 -0.026 3.934 3.960 0.000 0.000 0.517 304 G C -1.091 173.787 174.900 -0.036 0.000 1.256 304 G CA -0.474 44.592 45.100 -0.058 0.000 1.027 304 G HN 0.991 nan 8.290 nan 0.000 0.491 305 E N 0.299 120.481 120.200 -0.029 0.000 1.861 305 E HA 0.430 4.780 4.350 0.000 0.000 0.263 305 E C -0.304 176.281 176.600 -0.026 0.000 1.137 305 E CA -0.119 56.267 56.400 -0.023 0.000 0.944 305 E CB -0.393 29.296 29.700 -0.019 0.000 1.092 305 E HN 0.573 nan 8.360 nan 0.000 0.420 306 c N 4.050 122.639 118.600 -0.019 0.000 2.529 306 c HA 0.520 5.091 4.570 0.000 0.000 0.329 306 c C -1.999 172.104 174.090 0.021 0.000 1.194 306 c CA -1.579 54.741 56.329 -0.014 0.000 1.779 306 c CB 1.057 43.561 42.510 -0.010 0.000 2.322 306 c HN 0.609 nan 8.230 nan 0.000 0.500 307 P HA 0.137 nan 4.420 nan 0.000 0.269 307 P C -0.624 176.799 177.300 0.205 0.000 1.217 307 P CA 0.041 63.197 63.100 0.094 0.000 0.783 307 P CB 0.408 32.204 31.700 0.160 0.000 0.898 308 K N 1.277 121.699 120.400 0.037 0.000 2.118 308 K HA 0.245 4.565 4.320 0.000 0.000 0.267 308 K C -0.150 176.479 176.600 0.048 0.000 0.991 308 K CA -0.525 55.783 56.287 0.035 0.000 0.916 308 K CB 0.369 32.818 32.500 -0.086 0.000 1.041 308 K HN 0.437 nan 8.250 nan 0.000 0.455 309 Y N 1.221 121.439 120.300 -0.138 0.000 2.357 309 Y HA 0.220 4.770 4.550 0.000 0.000 0.340 309 Y C 0.065 175.930 175.900 -0.057 0.000 1.260 309 Y CA -0.038 57.887 58.100 -0.292 0.000 1.425 309 Y CB 0.728 39.041 38.460 -0.245 0.000 1.326 309 Y HN 0.300 nan 8.280 nan 0.000 0.580 310 V N 2.257 121.761 119.914 -0.682 0.000 3.048 310 V HA 0.322 4.442 4.120 0.000 0.000 0.303 310 V C -0.353 175.307 176.094 -0.723 0.000 1.214 310 V CA -1.058 60.985 62.300 -0.429 0.000 0.984 310 V CB 1.780 33.461 31.823 -0.237 0.000 1.054 310 V HN 0.817 nan 8.190 nan 0.000 0.430 311 K N 0.988 121.196 120.400 -0.320 0.000 2.569 311 K HA 0.218 4.538 4.320 0.000 0.000 0.193 311 K C 0.571 177.066 176.600 -0.175 0.000 1.026 311 K CA 0.507 56.676 56.287 -0.197 0.000 1.093 311 K CB 0.377 32.875 32.500 -0.004 0.000 0.849 311 K HN 0.600 nan 8.250 nan 0.000 0.509 312 S N 0.511 116.078 115.700 -0.221 0.000 2.632 312 S HA 0.198 4.668 4.470 0.000 0.000 0.267 312 S C 0.532 175.051 174.600 -0.136 0.000 1.276 312 S CA -0.811 57.292 58.200 -0.162 0.000 0.998 312 S CB 0.964 64.054 63.200 -0.184 0.000 0.953 312 S HN 0.362 nan 8.310 nan 0.000 0.547 313 N N 0.968 119.611 118.700 -0.094 0.000 2.368 313 N HA 0.160 4.900 4.740 0.000 0.000 0.178 313 N C 0.107 175.582 175.510 -0.058 0.000 1.076 313 N CA 0.284 53.297 53.050 -0.062 0.000 0.889 313 N CB 0.284 38.746 38.487 -0.041 0.000 1.040 313 N HN 0.426 nan 8.380 nan 0.000 0.463 314 R N 0.481 120.935 120.500 -0.076 0.000 2.604 314 R HA 0.275 4.615 4.340 0.000 0.000 0.261 314 R C -2.111 174.131 176.300 -0.097 0.000 1.080 314 R CA -0.476 55.583 56.100 -0.068 0.000 0.917 314 R CB 0.811 31.083 30.300 -0.048 0.000 1.252 314 R HN -0.064 nan 8.270 nan 0.000 0.456 315 L N 3.824 124.990 121.223 -0.096 0.000 2.422 315 L HA 0.310 4.650 4.340 0.000 0.000 0.263 315 L C -1.336 175.482 176.870 -0.086 0.000 1.372 315 L CA -0.246 54.515 54.840 -0.132 0.000 0.857 315 L CB 1.723 43.641 42.059 -0.236 0.000 1.024 315 L HN 0.316 nan 8.230 nan 0.000 0.507 316 V N 3.239 123.118 119.914 -0.058 0.000 2.383 316 V HA 0.406 4.526 4.120 0.000 0.000 0.275 316 V C 0.563 176.641 176.094 -0.026 0.000 1.036 316 V CA -0.443 61.840 62.300 -0.030 0.000 0.889 316 V CB 1.737 33.550 31.823 -0.017 0.000 0.985 316 V HN 0.402 nan 8.190 nan 0.000 0.459 317 L N 3.984 125.200 121.223 -0.011 0.000 2.418 317 L HA 0.629 4.969 4.340 0.000 0.000 0.265 317 L C 0.628 177.504 176.870 0.011 0.000 1.143 317 L CA -0.180 54.659 54.840 -0.001 0.000 0.809 317 L CB 1.258 43.324 42.059 0.012 0.000 1.124 317 L HN 0.728 nan 8.230 nan 0.000 0.456 318 A N 0.618 123.445 122.820 0.012 0.000 2.249 318 A HA 0.455 4.775 4.320 0.000 0.000 0.314 318 A C 0.634 178.235 177.584 0.029 0.000 1.290 318 A CA -0.226 51.825 52.037 0.023 0.000 0.893 318 A CB 0.721 19.730 19.000 0.015 0.000 1.165 318 A HN 0.858 nan 8.150 nan 0.000 0.530 319 T N 0.828 115.410 114.554 0.048 0.000 3.010 319 T HA 0.258 4.608 4.350 0.000 0.000 0.252 319 T C 1.203 175.935 174.700 0.053 0.000 1.047 319 T CA 0.844 62.967 62.100 0.038 0.000 1.140 319 T CB -0.288 68.596 68.868 0.028 0.000 0.885 319 T HN 0.788 nan 8.240 nan 0.000 0.464 320 G N 1.488 110.358 108.800 0.118 0.000 2.531 320 G HA2 0.632 4.592 3.960 0.000 0.000 0.253 320 G HA3 0.632 4.592 3.960 0.000 0.000 0.253 320 G C -0.579 174.383 174.900 0.102 0.000 1.439 320 G CA -1.048 44.158 45.100 0.178 0.000 1.056 320 G HN 0.478 nan 8.290 nan 0.000 0.555 321 L N -0.541 120.753 121.223 0.119 0.000 2.334 321 L HA 0.515 4.855 4.340 0.000 0.000 0.270 321 L C 0.625 177.508 176.870 0.021 0.000 1.018 321 L CA -1.162 53.700 54.840 0.036 0.000 0.811 321 L CB 0.977 43.047 42.059 0.017 0.000 1.271 321 L HN 0.302 nan 8.230 nan 0.000 0.443 322 R N 1.503 121.982 120.500 -0.034 0.000 2.466 322 R HA -0.175 4.165 4.340 0.000 0.000 0.280 322 R C -0.413 175.909 176.300 0.035 0.000 0.926 322 R CA 0.676 56.760 56.100 -0.028 0.000 1.127 322 R CB -0.396 29.848 30.300 -0.093 0.000 0.871 322 R HN 0.640 nan 8.270 nan 0.000 0.421 323 N N 0.849 119.576 118.700 0.044 0.000 2.696 323 N HA 0.080 4.820 4.740 0.000 0.000 0.246 323 N C -1.424 174.118 175.510 0.053 0.000 1.057 323 N CA -0.064 53.024 53.050 0.063 0.000 0.867 323 N CB 0.930 39.429 38.487 0.020 0.000 1.141 323 N HN 0.305 nan 8.380 nan 0.000 0.517 324 S N 2.803 118.560 115.700 0.095 0.000 2.488 324 S HA 0.358 4.828 4.470 0.000 0.000 0.310 324 S C -2.189 172.435 174.600 0.041 0.000 1.093 324 S CA -0.945 57.293 58.200 0.064 0.000 1.129 324 S CB 0.738 63.986 63.200 0.081 0.000 0.989 324 S HN 0.480 nan 8.310 nan 0.000 0.479 325 P HA 0.096 nan 4.420 nan 0.000 0.269 325 P C 0.190 177.466 177.300 -0.039 0.000 1.217 325 P CA -0.045 63.035 63.100 -0.033 0.000 0.783 325 P CB 0.297 31.976 31.700 -0.035 0.000 0.898 326 Q N 0.000 119.762 119.800 -0.064 0.000 2.315 326 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 326 Q CA 0.000 55.764 55.803 -0.064 0.000 1.022 326 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 326 Q HN 0.000 nan 8.270 nan 0.000 0.481