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 1kay_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAARL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.898 174.900 -0.003 0.000 0.946 4 G CA 0.000 45.100 45.100 0.001 0.000 0.502 5 P HA 0.594 nan 4.420 nan 0.000 0.269 5 P C -0.205 177.105 177.300 0.017 0.000 1.215 5 P CA 0.376 63.482 63.100 0.010 0.000 0.780 5 P CB 1.251 32.957 31.700 0.011 0.000 0.898 6 A N 1.563 124.395 122.820 0.020 0.000 2.322 6 A HA 0.532 4.851 4.320 -0.001 0.000 0.269 6 A C 0.343 177.939 177.584 0.020 0.000 1.094 6 A CA -0.491 51.554 52.037 0.014 0.000 0.807 6 A CB 0.443 19.446 19.000 0.006 0.000 1.047 6 A HN 0.522 nan 8.150 nan 0.000 0.487 7 V N -0.764 119.157 119.914 0.012 0.000 3.019 7 V HA 0.956 5.076 4.120 -0.001 0.000 0.317 7 V C 0.279 176.371 176.094 -0.003 0.000 1.094 7 V CA -0.212 62.093 62.300 0.009 0.000 1.000 7 V CB 1.548 33.377 31.823 0.010 0.000 1.060 7 V HN 1.337 nan 8.190 nan 0.000 0.443 8 G N 1.745 110.540 108.800 -0.009 0.000 2.416 8 G HA2 0.727 4.687 3.960 -0.001 0.000 0.324 8 G HA3 0.727 4.687 3.960 -0.001 0.000 0.324 8 G C -1.045 173.847 174.900 -0.013 0.000 1.194 8 G CA -0.703 44.388 45.100 -0.015 0.000 0.922 8 G HN 0.797 nan 8.290 nan 0.000 0.467 9 I N 1.792 122.353 120.570 -0.014 0.000 2.436 9 I HA 0.229 4.398 4.170 -0.001 0.000 0.289 9 I C -1.202 174.907 176.117 -0.013 0.000 1.010 9 I CA -0.840 60.454 61.300 -0.009 0.000 1.098 9 I CB 2.471 40.467 38.000 -0.006 0.000 1.266 9 I HN 0.363 nan 8.210 nan 0.000 0.434 10 D N 7.058 127.455 120.400 -0.004 0.000 2.412 10 D HA 0.222 4.862 4.640 -0.001 0.000 0.224 10 D C -0.914 175.389 176.300 0.005 0.000 1.093 10 D CA -0.413 53.582 54.000 -0.008 0.000 0.850 10 D CB 1.276 42.080 40.800 0.006 0.000 1.046 10 D HN 0.262 nan 8.370 nan 0.000 0.507 11 L N 5.008 126.225 121.223 -0.010 0.000 2.358 11 L HA 0.556 4.896 4.340 -0.001 0.000 0.274 11 L C 0.460 177.334 176.870 0.006 0.000 1.136 11 L CA -0.233 54.610 54.840 0.005 0.000 0.970 11 L CB 0.417 42.477 42.059 0.000 0.000 1.314 11 L HN 0.409 nan 8.230 nan 0.000 0.427 12 G N 1.911 110.736 108.800 0.042 0.000 2.562 12 G HA2 0.319 4.279 3.960 -0.001 0.000 0.275 12 G HA3 0.319 4.279 3.960 -0.001 0.000 0.275 12 G C 0.601 175.548 174.900 0.079 0.000 1.196 12 G CA 0.101 45.237 45.100 0.060 0.000 0.908 12 G HN 0.564 nan 8.290 nan 0.000 0.524 13 T N -0.174 114.438 114.554 0.097 0.000 2.746 13 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 13 T C 2.600 177.378 174.700 0.130 0.000 1.039 13 T CA 2.230 64.405 62.100 0.125 0.000 1.142 13 T CB -0.243 68.716 68.868 0.151 0.000 0.866 13 T HN 0.724 nan 8.240 nan 0.000 0.444 14 T N -2.050 112.591 114.554 0.145 0.000 3.038 14 T HA 0.253 4.602 4.350 -0.001 0.000 0.244 14 T C 0.091 174.756 174.700 -0.058 0.000 1.016 14 T CA -0.190 61.974 62.100 0.106 0.000 1.098 14 T CB -0.010 68.966 68.868 0.181 0.000 0.954 14 T HN 0.296 nan 8.240 nan 0.000 0.469 15 Y N 0.669 121.031 120.300 0.103 0.000 2.524 15 Y HA 0.690 5.239 4.550 -0.001 0.000 0.347 15 Y C -0.294 175.636 175.900 0.050 0.000 1.005 15 Y CA -1.074 57.071 58.100 0.076 0.000 1.025 15 Y CB 2.615 41.107 38.460 0.053 0.000 1.275 15 Y HN 0.021 nan 8.280 nan 0.000 0.460 16 S N 0.899 116.718 115.700 0.199 0.000 2.568 16 S HA 0.711 5.180 4.470 -0.001 0.000 0.302 16 S C -1.413 173.245 174.600 0.097 0.000 1.082 16 S CA -0.637 57.629 58.200 0.110 0.000 1.009 16 S CB 1.834 65.072 63.200 0.064 0.000 1.069 16 S HN 0.723 nan 8.310 nan 0.000 0.500 17 C N 2.260 121.593 119.300 0.055 0.000 2.783 17 C HA 0.834 5.294 4.460 -0.001 0.000 0.312 17 C C -0.882 174.115 174.990 0.010 0.000 1.182 17 C CA -0.303 58.735 59.018 0.033 0.000 1.432 17 C CB 0.779 28.538 27.740 0.032 0.000 1.933 17 C HN 0.734 nan 8.230 nan 0.000 0.473 18 V N 5.179 125.088 119.914 -0.009 0.000 2.588 18 V HA 0.961 5.080 4.120 -0.001 0.000 0.304 18 V C 0.129 176.191 176.094 -0.053 0.000 1.042 18 V CA 0.758 63.045 62.300 -0.023 0.000 0.877 18 V CB 1.684 33.497 31.823 -0.018 0.000 0.996 18 V HN 1.282 nan 8.190 nan 0.000 0.425 19 G N 3.521 112.291 108.800 -0.051 0.000 2.605 19 G HA2 0.711 4.670 3.960 -0.001 0.000 0.296 19 G HA3 0.711 4.670 3.960 -0.001 0.000 0.296 19 G C -1.786 173.079 174.900 -0.059 0.000 1.304 19 G CA -0.563 44.485 45.100 -0.086 0.000 0.941 19 G HN 1.193 nan 8.290 nan 0.000 0.475 20 V N 0.641 120.515 119.914 -0.066 0.000 2.733 20 V HA 0.677 4.796 4.120 -0.001 0.000 0.306 20 V C -1.709 174.398 176.094 0.022 0.000 1.084 20 V CA -1.015 61.288 62.300 0.005 0.000 0.905 20 V CB 1.667 33.516 31.823 0.044 0.000 1.010 20 V HN 0.725 nan 8.190 nan 0.000 0.424 21 F N 6.311 126.202 119.950 -0.098 0.000 2.404 21 F HA 0.642 5.168 4.527 -0.001 0.000 0.358 21 F C 0.130 175.885 175.800 -0.075 0.000 1.120 21 F CA 0.279 58.216 58.000 -0.105 0.000 1.144 21 F CB 0.764 39.708 39.000 -0.095 0.000 1.133 21 F HN 0.567 nan 8.300 nan 0.000 0.495 22 Q N 4.618 124.133 119.800 -0.475 0.000 2.315 22 Q HA 0.223 4.563 4.340 -0.001 0.000 0.273 22 Q C -0.905 174.815 176.000 -0.467 0.000 1.053 22 Q CA -1.100 54.462 55.803 -0.402 0.000 0.817 22 Q CB 2.109 30.735 28.738 -0.187 0.000 1.326 22 Q HN 0.816 nan 8.270 nan 0.000 0.423 23 H N 0.768 119.637 119.070 -0.335 0.000 2.604 23 H HA -0.232 4.324 4.556 -0.000 0.000 0.321 23 H C 1.016 176.127 175.328 -0.362 0.000 1.132 23 H CA 0.875 56.766 56.048 -0.261 0.000 1.129 23 H CB -1.151 28.516 29.762 -0.158 0.000 1.526 23 H HN 1.146 nan 8.280 nan 0.000 0.415 24 G N -0.041 108.446 108.800 -0.522 0.000 2.180 24 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.263 24 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.263 24 G C 0.158 174.779 174.900 -0.466 0.000 0.989 24 G CA 0.991 45.840 45.100 -0.419 0.000 0.692 24 G HN 0.589 nan 8.290 nan 0.000 0.526 25 K N -0.795 119.172 120.400 -0.721 0.000 2.422 25 K HA 0.610 4.930 4.320 -0.001 0.000 0.251 25 K C -0.415 175.946 176.600 -0.397 0.000 0.933 25 K CA -0.971 55.106 56.287 -0.350 0.000 0.798 25 K CB 3.015 35.411 32.500 -0.174 0.000 1.238 25 K HN 0.002 nan 8.250 nan 0.000 0.428 26 V N 2.184 121.938 119.914 -0.266 0.000 2.465 26 V HA 0.184 4.303 4.120 -0.001 0.000 0.279 26 V C -0.297 175.613 176.094 -0.308 0.000 1.045 26 V CA -0.364 61.725 62.300 -0.351 0.000 0.938 26 V CB 1.236 32.507 31.823 -0.920 0.000 0.986 26 V HN 0.713 nan 8.190 nan 0.000 0.467 27 E N 5.287 125.351 120.200 -0.226 0.000 2.129 27 E HA 0.379 4.729 4.350 -0.001 0.000 0.268 27 E C -0.919 175.534 176.600 -0.245 0.000 0.900 27 E CA -0.509 55.763 56.400 -0.213 0.000 0.755 27 E CB 0.896 30.476 29.700 -0.199 0.000 1.117 27 E HN 0.437 nan 8.360 nan 0.000 0.410 28 I N 6.367 126.821 120.570 -0.194 0.000 2.379 28 I HA 0.188 4.357 4.170 -0.001 0.000 0.290 28 I C 0.249 176.234 176.117 -0.219 0.000 1.063 28 I CA -0.409 60.800 61.300 -0.152 0.000 1.351 28 I CB 0.214 38.177 38.000 -0.061 0.000 1.410 28 I HN 0.655 nan 8.210 nan 0.000 0.505 29 I N 5.788 126.206 120.570 -0.252 0.000 2.416 29 I HA 0.264 4.434 4.170 -0.001 0.000 0.288 29 I C 0.883 176.905 176.117 -0.158 0.000 1.051 29 I CA -0.268 60.843 61.300 -0.315 0.000 1.375 29 I CB 0.938 38.743 38.000 -0.324 0.000 1.407 29 I HN 0.609 nan 8.210 nan 0.000 0.516 30 A N 5.824 128.565 122.820 -0.133 0.000 2.340 30 A HA 0.386 4.705 4.320 -0.001 0.000 0.268 30 A C 0.123 177.692 177.584 -0.024 0.000 1.100 30 A CA -0.612 51.391 52.037 -0.056 0.000 0.803 30 A CB 0.279 19.256 19.000 -0.038 0.000 1.043 30 A HN 0.847 nan 8.150 nan 0.000 0.488 31 N N 0.598 119.294 118.700 -0.007 0.000 2.431 31 N HA 0.122 4.862 4.740 -0.001 0.000 0.289 31 N C -0.067 175.449 175.510 0.011 0.000 1.277 31 N CA -0.151 52.902 53.050 0.006 0.000 0.972 31 N CB -0.028 38.465 38.487 0.009 0.000 1.143 31 N HN 0.445 nan 8.380 nan 0.000 0.578 32 D N -1.231 119.175 120.400 0.011 0.000 2.265 32 D HA -0.122 4.517 4.640 -0.001 0.000 0.208 32 D C 0.863 177.168 176.300 0.007 0.000 0.977 32 D CA 1.418 55.424 54.000 0.011 0.000 0.871 32 D CB -0.145 40.659 40.800 0.006 0.000 0.925 32 D HN 0.530 nan 8.370 nan 0.000 0.485 33 Q N -1.086 118.717 119.800 0.005 0.000 2.319 33 Q HA 0.361 4.700 4.340 -0.001 0.000 0.202 33 Q C 1.301 177.303 176.000 0.003 0.000 0.896 33 Q CA 0.508 56.312 55.803 0.003 0.000 0.942 33 Q CB 0.704 29.443 28.738 0.002 0.000 1.083 33 Q HN 0.223 nan 8.270 nan 0.000 0.510 34 G N 0.421 109.223 108.800 0.004 0.000 2.143 34 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.249 34 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.249 34 G C -0.275 174.622 174.900 -0.006 0.000 0.981 34 G CA -0.156 44.944 45.100 -0.000 0.000 0.665 34 G HN 0.267 nan 8.290 nan 0.000 0.528 35 N N -0.104 118.596 118.700 -0.001 0.000 2.455 35 N HA 0.410 5.150 4.740 -0.001 0.000 0.280 35 N C 1.286 176.792 175.510 -0.007 0.000 1.055 35 N CA -0.430 52.619 53.050 -0.001 0.000 0.961 35 N CB 0.991 39.490 38.487 0.020 0.000 1.121 35 N HN 0.309 nan 8.380 nan 0.000 0.476 36 R N -0.293 120.195 120.500 -0.021 0.000 2.307 36 R HA 0.015 4.354 4.340 -0.001 0.000 0.199 36 R C 0.360 176.653 176.300 -0.013 0.000 1.000 36 R CA 0.626 56.709 56.100 -0.029 0.000 1.023 36 R CB 0.078 30.356 30.300 -0.037 0.000 0.908 36 R HN 0.644 nan 8.270 nan 0.000 0.473 37 T N -2.927 111.631 114.554 0.007 0.000 2.909 37 T HA 0.446 4.796 4.350 -0.001 0.000 0.299 37 T C -0.376 174.426 174.700 0.169 0.000 1.073 37 T CA -0.802 61.337 62.100 0.066 0.000 0.999 37 T CB 2.713 71.576 68.868 -0.007 0.000 1.098 37 T HN -0.249 nan 8.240 nan 0.000 0.477 38 T N 3.622 118.306 114.554 0.217 0.000 2.824 38 T HA 0.568 4.917 4.350 -0.001 0.000 0.282 38 T C -2.824 171.964 174.700 0.148 0.000 0.993 38 T CA -1.292 60.912 62.100 0.173 0.000 0.967 38 T CB 1.570 70.482 68.868 0.073 0.000 0.960 38 T HN 0.425 nan 8.240 nan 0.000 0.441 39 P HA 0.099 nan 4.420 nan 0.000 0.262 39 P C -0.192 177.106 177.300 -0.004 0.000 1.182 39 P CA -0.000 62.927 63.100 -0.289 0.000 0.761 39 P CB 0.287 31.763 31.700 -0.373 0.000 0.795 40 S N 2.556 118.290 115.700 0.057 0.000 3.811 40 S HA 0.156 4.626 4.470 -0.001 0.000 0.205 40 S C -0.345 174.315 174.600 0.100 0.000 1.445 40 S CA 0.162 58.405 58.200 0.073 0.000 1.097 40 S CB -1.197 62.027 63.200 0.039 0.000 1.350 40 S HN 0.315 nan 8.310 nan 0.000 0.471 41 Y N -0.089 120.154 120.300 -0.095 0.000 2.509 41 Y HA 0.639 5.188 4.550 -0.001 0.000 0.341 41 Y C 0.025 175.846 175.900 -0.133 0.000 1.038 41 Y CA -1.212 56.844 58.100 -0.073 0.000 1.089 41 Y CB 1.509 39.928 38.460 -0.068 0.000 1.241 41 Y HN -0.030 nan 8.280 nan 0.000 0.468 42 V N 1.953 121.832 119.914 -0.059 0.000 2.733 42 V HA 0.871 4.990 4.120 -0.001 0.000 0.306 42 V C -0.802 175.130 176.094 -0.271 0.000 1.084 42 V CA -0.964 61.189 62.300 -0.245 0.000 0.905 42 V CB 1.610 33.220 31.823 -0.356 0.000 1.010 42 V HN 0.867 nan 8.190 nan 0.000 0.424 43 A N 3.986 126.574 122.820 -0.387 0.000 2.401 43 A HA 0.994 5.313 4.320 -0.001 0.000 0.310 43 A C -1.504 175.787 177.584 -0.489 0.000 1.075 43 A CA -0.420 51.474 52.037 -0.239 0.000 0.746 43 A CB 1.385 20.359 19.000 -0.043 0.000 1.277 43 A HN 0.617 nan 8.150 nan 0.000 0.425 44 F N 0.663 120.634 119.950 0.035 0.000 2.529 44 F HA 0.666 5.192 4.527 -0.002 0.000 0.320 44 F C 0.878 176.794 175.800 0.194 0.000 1.118 44 F CA -0.063 58.016 58.000 0.132 0.000 0.915 44 F CB 2.763 41.848 39.000 0.143 0.000 1.161 44 F HN 0.767 nan 8.300 nan 0.000 0.445 45 T N -2.696 112.101 114.554 0.405 0.000 2.724 45 T HA 0.318 4.667 4.350 -0.001 0.000 0.274 45 T C 0.401 175.191 174.700 0.150 0.000 0.984 45 T CA -0.671 61.566 62.100 0.229 0.000 1.024 45 T CB 1.417 70.367 68.868 0.138 0.000 1.320 45 T HN 0.340 nan 8.240 nan 0.000 0.555 46 D N 0.688 121.122 120.400 0.057 0.000 2.263 46 D HA 0.014 4.654 4.640 -0.001 0.000 0.208 46 D C 1.883 178.125 176.300 -0.097 0.000 0.971 46 D CA 2.081 56.065 54.000 -0.027 0.000 0.867 46 D CB -0.074 40.721 40.800 -0.009 0.000 0.929 46 D HN 0.827 nan 8.370 nan 0.000 0.492 47 T N -3.556 110.976 114.554 -0.036 0.000 2.986 47 T HA 0.155 4.505 4.350 -0.001 0.000 0.264 47 T C 0.455 175.190 174.700 0.059 0.000 0.964 47 T CA -0.442 61.635 62.100 -0.037 0.000 0.895 47 T CB 0.885 69.751 68.868 -0.003 0.000 1.163 47 T HN 0.257 nan 8.240 nan 0.000 0.517 48 E N 0.269 120.584 120.200 0.190 0.000 2.445 48 E HA 0.520 4.869 4.350 -0.001 0.000 0.279 48 E C -1.452 175.338 176.600 0.315 0.000 1.018 48 E CA -1.328 55.241 56.400 0.281 0.000 0.816 48 E CB 1.715 31.483 29.700 0.112 0.000 1.356 48 E HN 0.125 nan 8.360 nan 0.000 0.462 49 R N 1.779 122.328 120.500 0.081 0.000 2.343 49 R HA 0.465 4.804 4.340 -0.001 0.000 0.320 49 R C -1.112 175.045 176.300 -0.237 0.000 0.956 49 R CA -0.521 55.416 56.100 -0.272 0.000 0.836 49 R CB 0.771 30.796 30.300 -0.458 0.000 1.151 49 R HN 0.549 nan 8.270 nan 0.000 0.450 50 L N 5.650 126.702 121.223 -0.285 0.000 2.331 50 L HA 0.605 4.945 4.340 -0.001 0.000 0.275 50 L C -0.509 176.228 176.870 -0.222 0.000 1.022 50 L CA -1.071 53.658 54.840 -0.184 0.000 0.812 50 L CB 1.825 43.819 42.059 -0.109 0.000 1.257 50 L HN 0.568 nan 8.230 nan 0.000 0.435 51 I N 0.616 121.098 120.570 -0.146 0.000 2.769 51 I HA 0.710 4.879 4.170 -0.001 0.000 0.298 51 I C 0.664 176.741 176.117 -0.066 0.000 1.128 51 I CA -0.123 61.103 61.300 -0.123 0.000 1.031 51 I CB 1.928 39.849 38.000 -0.131 0.000 1.235 51 I HN 0.788 nan 8.210 nan 0.000 0.423 52 G N 3.622 112.400 108.800 -0.036 0.000 2.556 52 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.283 52 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.283 52 G C 0.631 175.498 174.900 -0.054 0.000 1.177 52 G CA 0.583 45.667 45.100 -0.025 0.000 0.978 52 G HN 0.597 nan 8.290 nan 0.000 0.554 53 D N 0.766 121.138 120.400 -0.047 0.000 2.116 53 D HA -0.050 4.590 4.640 -0.001 0.000 0.193 53 D C 2.855 179.115 176.300 -0.067 0.000 0.998 53 D CA 2.491 56.455 54.000 -0.059 0.000 0.836 53 D CB -0.823 39.962 40.800 -0.026 0.000 0.951 53 D HN 0.850 nan 8.370 nan 0.000 0.449 54 A N 0.957 123.747 122.820 -0.050 0.000 1.940 54 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 54 A C 2.302 179.857 177.584 -0.049 0.000 1.176 54 A CA 2.394 54.405 52.037 -0.045 0.000 0.631 54 A CB -0.546 18.429 19.000 -0.041 0.000 0.814 54 A HN 0.272 nan 8.150 nan 0.000 0.446 55 A N -0.498 122.289 122.820 -0.054 0.000 1.874 55 A HA -0.062 4.258 4.320 -0.001 0.000 0.214 55 A C 2.119 179.680 177.584 -0.039 0.000 1.189 55 A CA 1.748 53.770 52.037 -0.026 0.000 0.615 55 A CB -0.412 18.591 19.000 0.006 0.000 0.830 55 A HN 0.498 nan 8.150 nan 0.000 0.443 56 K N -0.205 120.089 120.400 -0.176 0.000 2.147 56 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 56 K C 1.106 177.582 176.600 -0.207 0.000 1.049 56 K CA 1.364 57.413 56.287 -0.397 0.000 0.936 56 K CB -0.150 31.930 32.500 -0.700 0.000 0.722 56 K HN 0.368 nan 8.250 nan 0.000 0.446 57 N N 1.141 119.767 118.700 -0.124 0.000 2.573 57 N HA -0.140 4.600 4.740 -0.001 0.000 0.187 57 N C 0.727 176.216 175.510 -0.036 0.000 1.107 57 N CA 0.949 53.957 53.050 -0.071 0.000 0.918 57 N CB 0.231 38.688 38.487 -0.049 0.000 0.966 57 N HN 0.476 nan 8.380 nan 0.000 0.448 58 Q N -1.684 118.103 119.800 -0.021 0.000 2.127 58 Q HA 0.259 4.598 4.340 -0.001 0.000 0.222 58 Q C 1.157 177.186 176.000 0.048 0.000 0.794 58 Q CA -0.124 55.688 55.803 0.015 0.000 1.010 58 Q CB -0.334 28.418 28.738 0.023 0.000 1.170 58 Q HN -0.048 nan 8.270 nan 0.000 0.479 59 V N 0.781 120.723 119.914 0.048 0.000 2.380 59 V HA -0.253 3.866 4.120 -0.001 0.000 0.251 59 V C 2.068 178.231 176.094 0.115 0.000 1.063 59 V CA 2.361 64.733 62.300 0.120 0.000 1.055 59 V CB -0.588 31.315 31.823 0.132 0.000 0.657 59 V HN 0.578 nan 8.190 nan 0.000 0.455 60 A N 0.258 123.120 122.820 0.069 0.000 2.070 60 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 60 A C 2.136 179.764 177.584 0.072 0.000 1.159 60 A CA 2.068 54.145 52.037 0.067 0.000 0.656 60 A CB -0.434 18.591 19.000 0.042 0.000 0.800 60 A HN 0.830 nan 8.150 nan 0.000 0.453 61 M N -3.646 115.996 119.600 0.070 0.000 2.337 61 M HA 0.363 4.843 4.480 -0.001 0.000 0.256 61 M C 0.360 176.710 176.300 0.084 0.000 1.075 61 M CA 0.673 56.013 55.300 0.067 0.000 1.024 61 M CB 0.323 32.954 32.600 0.051 0.000 1.429 61 M HN 0.150 nan 8.290 nan 0.000 0.497 62 N N 1.526 120.290 118.700 0.107 0.000 2.646 62 N HA 0.281 5.020 4.740 -0.001 0.000 0.303 62 N C -2.106 173.507 175.510 0.172 0.000 1.921 62 N CA -1.713 51.414 53.050 0.129 0.000 0.872 62 N CB 0.539 39.100 38.487 0.123 0.000 1.327 62 N HN 0.045 nan 8.380 nan 0.000 0.492 63 P HA -0.135 nan 4.420 nan 0.000 0.216 63 P C 0.896 178.356 177.300 0.268 0.000 1.150 63 P CA 1.412 64.654 63.100 0.238 0.000 0.843 63 P CB 0.186 32.005 31.700 0.199 0.000 0.787 64 T N -0.295 114.385 114.554 0.210 0.000 2.915 64 T HA -0.010 4.339 4.350 -0.001 0.000 0.269 64 T C 1.385 176.222 174.700 0.230 0.000 1.071 64 T CA 1.061 63.286 62.100 0.209 0.000 1.132 64 T CB -0.445 68.512 68.868 0.149 0.000 0.878 64 T HN 0.218 nan 8.240 nan 0.000 0.479 65 N N 0.963 119.795 118.700 0.220 0.000 2.204 65 N HA 0.090 4.830 4.740 -0.001 0.000 0.219 65 N C -0.498 175.169 175.510 0.262 0.000 1.151 65 N CA 0.131 53.324 53.050 0.238 0.000 0.867 65 N CB 0.990 39.628 38.487 0.251 0.000 1.043 65 N HN 0.225 nan 8.380 nan 0.000 0.516 66 T N 1.338 116.032 114.554 0.233 0.000 2.770 66 T HA 0.363 4.712 4.350 -0.001 0.000 0.297 66 T C 0.308 175.062 174.700 0.091 0.000 0.997 66 T CA -0.327 61.898 62.100 0.207 0.000 0.949 66 T CB 2.004 71.053 68.868 0.301 0.000 0.941 66 T HN -0.255 nan 8.240 nan 0.000 0.457 67 V N 5.603 125.406 119.914 -0.185 0.000 2.539 67 V HA 0.799 4.919 4.120 -0.001 0.000 0.292 67 V C -0.289 175.446 176.094 -0.598 0.000 1.045 67 V CA -0.645 61.195 62.300 -0.766 0.000 0.945 67 V CB 0.651 32.002 31.823 -0.785 0.000 0.993 67 V HN 0.879 nan 8.190 nan 0.000 0.464 68 F N -0.176 119.302 119.950 -0.787 0.000 2.831 68 F HA 0.689 5.216 4.527 -0.001 0.000 0.318 68 F C -0.041 175.503 175.800 -0.427 0.000 1.174 68 F CA -1.282 56.286 58.000 -0.720 0.000 0.918 68 F CB 0.921 39.213 39.000 -1.180 0.000 1.364 68 F HN 0.405 nan 8.300 nan 0.000 0.475 69 D N -0.325 120.076 120.400 0.002 0.000 3.012 69 D HA -0.195 4.445 4.640 -0.001 0.000 0.222 69 D C 1.336 177.597 176.300 -0.064 0.000 1.167 69 D CA 1.070 55.123 54.000 0.089 0.000 0.854 69 D CB -1.199 39.786 40.800 0.309 0.000 1.107 69 D HN 0.955 nan 8.370 nan 0.000 0.421 70 A N 0.246 122.975 122.820 -0.153 0.000 1.978 70 A HA 0.040 4.359 4.320 -0.001 0.000 0.220 70 A C 2.471 180.077 177.584 0.036 0.000 1.170 70 A CA 2.452 54.419 52.037 -0.118 0.000 0.636 70 A CB -0.456 18.470 19.000 -0.123 0.000 0.810 70 A HN 0.551 nan 8.150 nan 0.000 0.448 71 A N -0.291 122.590 122.820 0.103 0.000 2.070 71 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 71 A C 2.160 179.915 177.584 0.285 0.000 1.159 71 A CA 1.414 53.581 52.037 0.217 0.000 0.656 71 A CB -0.412 18.713 19.000 0.207 0.000 0.800 71 A HN 0.588 nan 8.150 nan 0.000 0.453 72 R N -1.079 119.584 120.500 0.270 0.000 2.236 72 R HA 0.189 4.528 4.340 -0.001 0.000 0.208 72 R C 1.319 177.789 176.300 0.283 0.000 1.036 72 R CA 0.773 57.070 56.100 0.329 0.000 1.001 72 R CB -0.141 30.460 30.300 0.501 0.000 0.896 72 R HN 0.491 nan 8.270 nan 0.000 0.464 73 L N -0.033 121.318 121.223 0.215 0.000 2.537 73 L HA 0.229 4.568 4.340 -0.001 0.000 0.224 73 L C 0.975 177.896 176.870 0.085 0.000 1.065 73 L CA -0.324 54.617 54.840 0.168 0.000 0.860 73 L CB 0.369 42.514 42.059 0.142 0.000 1.086 73 L HN 0.087 nan 8.230 nan 0.000 0.482 74 I N 1.537 122.145 120.570 0.063 0.000 2.828 74 I HA -0.075 4.094 4.170 -0.001 0.000 0.292 74 I C 1.342 177.415 176.117 -0.072 0.000 1.206 74 I CA 1.239 62.553 61.300 0.024 0.000 1.420 74 I CB 0.317 38.360 38.000 0.073 0.000 1.368 74 I HN 0.446 nan 8.210 nan 0.000 0.556 75 G N 5.742 114.518 108.800 -0.040 0.000 2.184 75 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.264 75 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.264 75 G C 0.460 175.323 174.900 -0.062 0.000 0.975 75 G CA 0.117 45.173 45.100 -0.074 0.000 0.642 75 G HN 0.632 nan 8.290 nan 0.000 0.536 76 R N -0.168 120.318 120.500 -0.023 0.000 2.607 76 R HA 0.806 5.145 4.340 -0.001 0.000 0.261 76 R C 0.609 176.941 176.300 0.053 0.000 1.051 76 R CA -0.072 56.030 56.100 0.003 0.000 1.110 76 R CB 0.566 30.876 30.300 0.015 0.000 1.158 76 R HN 0.449 nan 8.270 nan 0.000 0.543 77 R N 0.690 121.225 120.500 0.057 0.000 2.536 77 R HA 0.169 4.508 4.340 -0.001 0.000 0.279 77 R C 0.460 176.844 176.300 0.139 0.000 1.001 77 R CA -0.419 55.742 56.100 0.101 0.000 1.027 77 R CB -0.186 30.159 30.300 0.075 0.000 1.096 77 R HN 0.808 nan 8.270 nan 0.000 0.502 78 F N 0.947 120.925 119.950 0.047 0.000 2.126 78 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 78 F C 0.823 176.645 175.800 0.036 0.000 1.096 78 F CA 2.289 60.319 58.000 0.051 0.000 1.255 78 F CB 0.412 39.439 39.000 0.045 0.000 0.997 78 F HN 0.702 nan 8.300 nan 0.000 0.479 79 D N 0.382 120.857 120.400 0.125 0.000 2.378 79 D HA -0.050 4.589 4.640 -0.001 0.000 0.227 79 D C -0.002 176.270 176.300 -0.046 0.000 1.012 79 D CA 0.455 54.468 54.000 0.021 0.000 0.905 79 D CB -0.755 40.099 40.800 0.090 0.000 0.895 79 D HN 0.274 nan 8.370 nan 0.000 0.532 80 D N -0.135 120.234 120.400 -0.053 0.000 2.455 80 D HA 0.119 4.758 4.640 -0.001 0.000 0.241 80 D C 1.287 177.538 176.300 -0.082 0.000 1.138 80 D CA -0.014 53.958 54.000 -0.046 0.000 0.877 80 D CB 1.197 41.983 40.800 -0.024 0.000 1.187 80 D HN -0.032 nan 8.370 nan 0.000 0.451 81 A N 2.712 125.496 122.820 -0.060 0.000 1.883 81 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 81 A C 2.200 179.736 177.584 -0.080 0.000 1.186 81 A CA 2.268 54.263 52.037 -0.070 0.000 0.624 81 A CB -0.923 18.049 19.000 -0.047 0.000 0.822 81 A HN 0.567 nan 8.150 nan 0.000 0.444 82 V N -2.358 117.527 119.914 -0.048 0.000 2.407 82 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 82 V C 2.167 178.221 176.094 -0.067 0.000 1.055 82 V CA 2.163 64.445 62.300 -0.030 0.000 1.049 82 V CB -1.311 30.529 31.823 0.028 0.000 0.662 82 V HN 0.212 nan 8.190 nan 0.000 0.455 83 V N 0.130 120.004 119.914 -0.067 0.000 2.307 83 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 83 V C 2.966 178.939 176.094 -0.203 0.000 1.045 83 V CA 2.225 64.479 62.300 -0.076 0.000 1.024 83 V CB -0.822 30.965 31.823 -0.060 0.000 0.651 83 V HN 0.514 nan 8.190 nan 0.000 0.449 84 Q N -0.034 119.619 119.800 -0.245 0.000 2.124 84 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 84 Q C 2.505 178.351 176.000 -0.257 0.000 0.977 84 Q CA 1.930 57.567 55.803 -0.276 0.000 0.850 84 Q CB -0.544 28.052 28.738 -0.238 0.000 0.901 84 Q HN 0.650 nan 8.270 nan 0.000 0.429 85 S N 1.289 116.851 115.700 -0.231 0.000 2.357 85 S HA -0.106 4.363 4.470 -0.001 0.000 0.221 85 S C 1.461 175.837 174.600 -0.374 0.000 1.031 85 S CA 1.071 59.119 58.200 -0.253 0.000 0.982 85 S CB -0.147 62.947 63.200 -0.175 0.000 0.853 85 S HN 0.325 nan 8.310 nan 0.000 0.458 86 D N 1.549 121.688 120.400 -0.435 0.000 2.117 86 D HA -0.051 4.589 4.640 -0.001 0.000 0.197 86 D C 1.836 177.435 176.300 -1.168 0.000 0.987 86 D CA 0.958 54.453 54.000 -0.841 0.000 0.829 86 D CB -0.321 39.850 40.800 -1.048 0.000 0.961 86 D HN 0.341 nan 8.370 nan 0.000 0.460 87 M N 0.336 119.515 119.600 -0.701 0.000 2.195 87 M HA -0.190 4.290 4.480 -0.001 0.000 0.260 87 M C 1.874 177.969 176.300 -0.341 0.000 1.066 87 M CA 1.357 56.469 55.300 -0.314 0.000 1.089 87 M CB -0.163 32.363 32.600 -0.124 0.000 1.377 87 M HN -0.061 nan 8.290 nan 0.000 0.411 88 K N -0.908 119.207 120.400 -0.474 0.000 2.362 88 K HA -0.121 4.198 4.320 -0.001 0.000 0.200 88 K C 1.239 177.480 176.600 -0.598 0.000 1.046 88 K CA 0.720 56.696 56.287 -0.518 0.000 0.952 88 K CB -0.087 32.035 32.500 -0.630 0.000 0.753 88 K HN 0.514 nan 8.250 nan 0.000 0.466 89 H N -1.804 117.072 119.070 -0.323 0.000 2.705 89 H HA 0.076 4.632 4.556 -0.001 0.000 0.269 89 H C 0.009 175.265 175.328 -0.121 0.000 0.998 89 H CA -0.104 55.807 56.048 -0.229 0.000 1.193 89 H CB 0.317 29.924 29.762 -0.257 0.000 1.485 89 H HN 0.072 nan 8.280 nan 0.000 0.521 90 W N 3.607 124.792 121.300 -0.191 0.000 2.315 90 W HA 0.223 4.883 4.660 -0.001 0.000 0.316 90 W C -1.405 174.846 176.519 -0.446 0.000 1.211 90 W CA -2.591 54.446 57.345 -0.513 0.000 1.201 90 W CB 0.595 29.334 29.460 -1.201 0.000 1.184 90 W HN 0.030 nan 8.180 nan 0.000 0.544 91 P HA -0.071 nan 4.420 nan 0.000 0.231 91 P C 0.054 177.391 177.300 0.060 0.000 1.168 91 P CA 0.726 63.867 63.100 0.068 0.000 0.779 91 P CB 0.098 31.936 31.700 0.230 0.000 0.844 92 F N -1.032 118.967 119.950 0.081 0.000 2.403 92 F HA 0.591 5.118 4.527 -0.000 0.000 0.326 92 F C 0.569 176.395 175.800 0.043 0.000 1.081 92 F CA -1.963 56.047 58.000 0.017 0.000 1.041 92 F CB 0.054 38.996 39.000 -0.096 0.000 1.234 92 F HN -0.383 nan 8.300 nan 0.000 0.503 93 M N 1.983 121.735 119.600 0.252 0.000 2.250 93 M HA 0.518 4.997 4.480 -0.001 0.000 0.344 93 M C -1.069 175.376 176.300 0.240 0.000 1.150 93 M CA -0.759 54.647 55.300 0.177 0.000 1.147 93 M CB 1.696 34.362 32.600 0.111 0.000 1.498 93 M HN 0.477 nan 8.290 nan 0.000 0.461 94 V N 3.572 123.621 119.914 0.225 0.000 2.525 94 V HA 0.491 4.610 4.120 -0.001 0.000 0.299 94 V C -0.268 176.000 176.094 0.290 0.000 1.034 94 V CA -0.819 61.643 62.300 0.270 0.000 0.863 94 V CB 1.710 33.746 31.823 0.355 0.000 0.999 94 V HN 0.738 nan 8.190 nan 0.000 0.423 95 V N 1.752 121.766 119.914 0.167 0.000 3.096 95 V HA 0.735 4.854 4.120 -0.001 0.000 0.319 95 V C -0.314 175.642 176.094 -0.230 0.000 1.103 95 V CA -0.865 61.436 62.300 0.002 0.000 1.016 95 V CB 2.160 33.932 31.823 -0.084 0.000 1.090 95 V HN 0.729 nan 8.190 nan 0.000 0.449 96 N N 1.743 120.032 118.700 -0.685 0.000 2.425 96 N HA 0.297 5.036 4.740 -0.001 0.000 0.268 96 N C -1.252 174.022 175.510 -0.394 0.000 0.991 96 N CA -0.179 52.312 53.050 -0.931 0.000 0.931 96 N CB 1.154 38.717 38.487 -1.540 0.000 1.130 96 N HN 0.926 nan 8.380 nan 0.000 0.493 97 D N 3.348 123.623 120.400 -0.209 0.000 2.462 97 D HA 0.322 4.961 4.640 -0.001 0.000 0.249 97 D C -0.247 176.035 176.300 -0.029 0.000 1.117 97 D CA -0.281 53.658 54.000 -0.102 0.000 0.900 97 D CB 0.301 41.063 40.800 -0.064 0.000 1.039 97 D HN 0.723 nan 8.370 nan 0.000 0.516 98 A N 2.721 125.505 122.820 -0.059 0.000 2.822 98 A HA -0.075 4.244 4.320 -0.001 0.000 0.287 98 A C 1.439 179.024 177.584 0.001 0.000 1.479 98 A CA 1.659 53.682 52.037 -0.023 0.000 0.779 98 A CB -1.947 17.055 19.000 0.004 0.000 1.022 98 A HN 1.439 nan 8.150 nan 0.000 0.532 99 G N -4.068 104.724 108.800 -0.013 0.000 2.194 99 G HA2 0.349 4.308 3.960 -0.001 0.000 0.236 99 G HA3 0.349 4.308 3.960 -0.001 0.000 0.236 99 G C 0.395 175.371 174.900 0.127 0.000 0.987 99 G CA 1.377 46.514 45.100 0.061 0.000 0.635 99 G HN 2.557 nan 8.290 nan 0.000 0.520 100 R N 1.060 121.628 120.500 0.113 0.000 2.393 100 R HA 0.860 5.199 4.340 -0.001 0.000 0.310 100 R C -2.529 173.900 176.300 0.216 0.000 0.968 100 R CA -1.266 54.946 56.100 0.186 0.000 0.867 100 R CB 0.771 31.200 30.300 0.215 0.000 1.124 100 R HN 0.307 nan 8.270 nan 0.000 0.450 101 P HA 0.295 nan 4.420 nan 0.000 0.275 101 P C -1.241 176.169 177.300 0.183 0.000 1.227 101 P CA -0.153 63.143 63.100 0.328 0.000 0.781 101 P CB 0.946 32.846 31.700 0.335 0.000 0.906 102 K N 0.960 121.412 120.400 0.087 0.000 2.498 102 K HA 0.392 4.711 4.320 -0.001 0.000 0.254 102 K C -0.626 175.966 176.600 -0.013 0.000 0.933 102 K CA -1.130 55.120 56.287 -0.063 0.000 0.806 102 K CB 2.620 34.944 32.500 -0.293 0.000 1.301 102 K HN 0.283 nan 8.250 nan 0.000 0.432 103 V N -0.416 119.479 119.914 -0.033 0.000 2.546 103 V HA 0.364 4.483 4.120 -0.001 0.000 0.284 103 V C -0.356 175.705 176.094 -0.054 0.000 1.050 103 V CA -0.531 61.759 62.300 -0.016 0.000 0.981 103 V CB 1.276 33.007 31.823 -0.153 0.000 0.990 103 V HN 0.819 nan 8.190 nan 0.000 0.474 104 Q N 3.238 123.026 119.800 -0.020 0.000 2.322 104 Q HA 0.731 5.071 4.340 -0.001 0.000 0.265 104 Q C -0.829 175.142 176.000 -0.049 0.000 0.985 104 Q CA -0.621 55.135 55.803 -0.078 0.000 0.849 104 Q CB 1.980 30.684 28.738 -0.057 0.000 1.274 104 Q HN 1.116 nan 8.270 nan 0.000 0.449 105 V N 0.025 119.867 119.914 -0.120 0.000 3.167 105 V HA 0.645 4.764 4.120 -0.001 0.000 0.310 105 V C -1.088 174.967 176.094 -0.064 0.000 1.207 105 V CA -1.030 61.219 62.300 -0.085 0.000 1.059 105 V CB 2.243 33.937 31.823 -0.215 0.000 1.079 105 V HN 0.647 nan 8.190 nan 0.000 0.446 106 E N 1.140 121.358 120.200 0.029 0.000 2.166 106 E HA 0.539 4.889 4.350 -0.001 0.000 0.275 106 E C -1.893 174.822 176.600 0.193 0.000 0.941 106 E CA -0.207 56.236 56.400 0.071 0.000 0.784 106 E CB 2.046 31.790 29.700 0.074 0.000 1.115 106 E HN 0.798 nan 8.360 nan 0.000 0.399 107 Y N 1.628 121.952 120.300 0.040 0.000 2.361 107 Y HA 0.166 4.716 4.550 -0.001 0.000 0.328 107 Y C -0.278 175.675 175.900 0.088 0.000 1.044 107 Y CA -1.039 57.139 58.100 0.130 0.000 1.085 107 Y CB 0.934 39.511 38.460 0.195 0.000 1.194 107 Y HN 0.547 nan 8.280 nan 0.000 0.438 108 K N 4.714 124.832 120.400 -0.471 0.000 3.077 108 K HA -0.219 4.101 4.320 -0.001 0.000 0.264 108 K C 0.878 177.378 176.600 -0.168 0.000 1.008 108 K CA 1.075 57.119 56.287 -0.405 0.000 0.740 108 K CB -1.595 30.540 32.500 -0.609 0.000 1.273 108 K HN 1.472 nan 8.250 nan 0.000 0.477 109 G N -0.472 108.279 108.800 -0.082 0.000 2.168 109 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.263 109 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.263 109 G C -0.211 174.673 174.900 -0.026 0.000 0.977 109 G CA 0.876 45.953 45.100 -0.039 0.000 0.659 109 G HN 0.394 nan 8.290 nan 0.000 0.533 110 E N 0.099 120.287 120.200 -0.020 0.000 2.288 110 E HA 0.512 4.862 4.350 -0.001 0.000 0.268 110 E C -0.208 176.387 176.600 -0.008 0.000 0.885 110 E CA -0.459 55.932 56.400 -0.014 0.000 0.767 110 E CB 1.368 31.059 29.700 -0.014 0.000 1.220 110 E HN 0.100 nan 8.360 nan 0.000 0.427 111 T N 2.370 116.903 114.554 -0.035 0.000 2.851 111 T HA 0.376 4.725 4.350 -0.001 0.000 0.298 111 T C 0.045 174.672 174.700 -0.122 0.000 0.977 111 T CA -0.130 61.931 62.100 -0.065 0.000 1.126 111 T CB 0.509 69.338 68.868 -0.066 0.000 0.916 111 T HN 0.147 nan 8.240 nan 0.000 0.529 112 K N 1.444 121.727 120.400 -0.195 0.000 2.482 112 K HA 0.662 4.981 4.320 -0.001 0.000 0.257 112 K C -0.813 175.463 176.600 -0.541 0.000 0.969 112 K CA -0.817 55.239 56.287 -0.386 0.000 0.842 112 K CB 2.043 34.290 32.500 -0.421 0.000 1.359 112 K HN 0.679 nan 8.250 nan 0.000 0.441 113 S N 0.724 115.972 115.700 -0.753 0.000 2.536 113 S HA 0.757 5.227 4.470 -0.001 0.000 0.287 113 S C -1.152 172.873 174.600 -0.957 0.000 1.101 113 S CA -0.848 56.957 58.200 -0.658 0.000 0.950 113 S CB 0.633 63.581 63.200 -0.421 0.000 1.056 113 S HN 0.337 nan 8.310 nan 0.000 0.481 114 F N 0.735 120.499 119.950 -0.310 0.000 2.556 114 F HA 0.520 5.045 4.527 -0.003 0.000 0.314 114 F C -0.511 175.140 175.800 -0.247 0.000 1.106 114 F CA -1.057 56.788 58.000 -0.257 0.000 0.911 114 F CB 1.105 40.010 39.000 -0.159 0.000 1.190 114 F HN 0.573 nan 8.300 nan 0.000 0.448 115 Y N 2.652 123.024 120.300 0.119 0.000 2.379 115 Y HA 0.160 4.711 4.550 0.002 0.000 0.337 115 Y C -1.386 174.546 175.900 0.055 0.000 1.238 115 Y CA -1.357 56.780 58.100 0.062 0.000 1.405 115 Y CB 0.071 38.557 38.460 0.043 0.000 1.310 115 Y HN 0.396 nan 8.280 nan 0.000 0.569 116 P HA -0.231 nan 4.420 nan 0.000 0.216 116 P C 1.221 178.565 177.300 0.074 0.000 1.150 116 P CA 2.135 65.285 63.100 0.082 0.000 0.843 116 P CB 0.197 31.945 31.700 0.080 0.000 0.787 117 E N 0.355 120.619 120.200 0.106 0.000 2.204 117 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 117 E C 1.580 178.224 176.600 0.073 0.000 0.989 117 E CA 1.268 57.712 56.400 0.072 0.000 0.824 117 E CB -0.899 28.830 29.700 0.048 0.000 0.756 117 E HN 0.391 nan 8.360 nan 0.000 0.477 118 E N 0.879 121.157 120.200 0.129 0.000 2.072 118 E HA -0.077 4.273 4.350 -0.001 0.000 0.190 118 E C 2.346 178.948 176.600 0.003 0.000 0.982 118 E CA 1.132 57.601 56.400 0.115 0.000 0.803 118 E CB 0.082 29.936 29.700 0.257 0.000 0.755 118 E HN 0.088 nan 8.360 nan 0.000 0.453 119 V N 1.076 120.977 119.914 -0.022 0.000 2.343 119 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 119 V C 2.244 178.282 176.094 -0.094 0.000 1.051 119 V CA 1.836 64.066 62.300 -0.117 0.000 1.036 119 V CB -0.390 31.346 31.823 -0.145 0.000 0.654 119 V HN 0.186 nan 8.190 nan 0.000 0.451 120 S N 0.661 116.334 115.700 -0.044 0.000 2.402 120 S HA -0.179 4.290 4.470 -0.001 0.000 0.229 120 S C 2.242 176.827 174.600 -0.025 0.000 1.021 120 S CA 1.556 59.739 58.200 -0.027 0.000 0.974 120 S CB -0.363 62.841 63.200 0.008 0.000 0.800 120 S HN 0.829 nan 8.310 nan 0.000 0.484 121 S N 1.856 117.545 115.700 -0.019 0.000 2.399 121 S HA -0.083 4.387 4.470 -0.001 0.000 0.231 121 S C 1.842 176.417 174.600 -0.041 0.000 1.022 121 S CA 1.065 59.255 58.200 -0.017 0.000 0.983 121 S CB -0.533 62.667 63.200 -0.000 0.000 0.803 121 S HN 0.428 nan 8.310 nan 0.000 0.480 122 M N 0.905 120.460 119.600 -0.075 0.000 2.132 122 M HA -0.028 4.451 4.480 -0.001 0.000 0.263 122 M C 2.277 178.524 176.300 -0.087 0.000 1.065 122 M CA 1.349 56.584 55.300 -0.108 0.000 1.122 122 M CB -0.577 31.912 32.600 -0.185 0.000 1.365 122 M HN 0.241 nan 8.290 nan 0.000 0.411 123 V N 0.623 120.492 119.914 -0.074 0.000 2.358 123 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 123 V C 2.257 178.335 176.094 -0.028 0.000 1.047 123 V CA 1.501 63.772 62.300 -0.048 0.000 1.035 123 V CB -0.631 31.171 31.823 -0.035 0.000 0.658 123 V HN 0.458 nan 8.190 nan 0.000 0.452 124 L N -0.365 120.844 121.223 -0.023 0.000 2.083 124 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 124 L C 2.640 179.501 176.870 -0.015 0.000 1.083 124 L CA 1.782 56.614 54.840 -0.013 0.000 0.752 124 L CB -0.959 41.095 42.059 -0.008 0.000 0.899 124 L HN 0.345 nan 8.230 nan 0.000 0.433 125 T N -0.500 114.040 114.554 -0.023 0.000 2.720 125 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 125 T C 1.903 176.590 174.700 -0.021 0.000 1.037 125 T CA 1.706 63.792 62.100 -0.023 0.000 1.144 125 T CB -0.112 68.736 68.868 -0.034 0.000 0.864 125 T HN 0.115 nan 8.240 nan 0.000 0.444 126 K N 1.133 121.516 120.400 -0.028 0.000 2.026 126 K HA -0.030 4.289 4.320 -0.001 0.000 0.208 126 K C 2.080 178.675 176.600 -0.008 0.000 1.048 126 K CA 1.440 57.714 56.287 -0.022 0.000 0.929 126 K CB -0.434 32.049 32.500 -0.029 0.000 0.713 126 K HN 0.136 nan 8.250 nan 0.000 0.439 127 M N 1.001 120.598 119.600 -0.005 0.000 2.159 127 M HA -0.074 4.406 4.480 -0.001 0.000 0.263 127 M C 2.110 178.412 176.300 0.004 0.000 1.063 127 M CA 1.651 56.952 55.300 0.001 0.000 1.110 127 M CB -1.026 31.575 32.600 0.003 0.000 1.374 127 M HN 0.253 nan 8.290 nan 0.000 0.411 128 K N 0.680 121.082 120.400 0.002 0.000 2.026 128 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 128 K C 1.789 178.396 176.600 0.012 0.000 1.048 128 K CA 1.536 57.827 56.287 0.006 0.000 0.929 128 K CB 0.039 32.540 32.500 0.002 0.000 0.713 128 K HN 0.384 nan 8.250 nan 0.000 0.439 129 E N 0.471 120.676 120.200 0.007 0.000 2.106 129 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 129 E C 2.058 178.671 176.600 0.022 0.000 0.984 129 E CA 1.112 57.518 56.400 0.010 0.000 0.806 129 E CB -0.056 29.645 29.700 0.001 0.000 0.750 129 E HN 0.349 nan 8.360 nan 0.000 0.458 130 I N 1.113 121.695 120.570 0.020 0.000 2.226 130 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 130 I C 2.515 178.666 176.117 0.056 0.000 1.100 130 I CA 1.023 62.340 61.300 0.028 0.000 1.374 130 I CB -0.257 37.751 38.000 0.012 0.000 1.057 130 I HN 0.103 nan 8.210 nan 0.000 0.413 131 A N 0.343 123.193 122.820 0.050 0.000 1.898 131 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 131 A C 2.195 179.848 177.584 0.115 0.000 1.181 131 A CA 1.605 53.693 52.037 0.085 0.000 0.620 131 A CB -0.577 18.454 19.000 0.053 0.000 0.819 131 A HN 0.433 nan 8.150 nan 0.000 0.442 132 E N -0.198 120.040 120.200 0.064 0.000 2.077 132 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 132 E C 2.288 178.914 176.600 0.043 0.000 0.989 132 E CA 0.947 57.373 56.400 0.043 0.000 0.800 132 E CB -0.303 29.410 29.700 0.023 0.000 0.746 132 E HN 0.619 nan 8.360 nan 0.000 0.452 133 A N 0.755 123.608 122.820 0.056 0.000 1.933 133 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 133 A C 2.014 179.641 177.584 0.071 0.000 1.175 133 A CA 1.397 53.464 52.037 0.050 0.000 0.628 133 A CB -0.623 18.408 19.000 0.052 0.000 0.814 133 A HN 0.415 nan 8.150 nan 0.000 0.444 134 Y N 0.247 120.541 120.300 -0.011 0.000 2.184 134 Y HA -0.001 4.548 4.550 -0.002 0.000 0.290 134 Y C 1.836 177.728 175.900 -0.014 0.000 1.129 134 Y CA 1.694 59.786 58.100 -0.013 0.000 1.144 134 Y CB -0.254 38.198 38.460 -0.015 0.000 0.995 134 Y HN 0.169 nan 8.280 nan 0.000 0.513 135 L N -0.266 120.902 121.223 -0.091 0.000 2.291 135 L HA 0.087 4.426 4.340 -0.001 0.000 0.214 135 L C 1.833 178.617 176.870 -0.143 0.000 1.120 135 L CA 0.902 55.637 54.840 -0.175 0.000 0.799 135 L CB -0.873 41.182 42.059 -0.008 0.000 0.925 135 L HN 0.524 nan 8.230 nan 0.000 0.446 136 G N 0.159 108.906 108.800 -0.087 0.000 2.179 136 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.257 136 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.257 136 G C 0.039 174.913 174.900 -0.044 0.000 1.010 136 G CA 0.675 45.736 45.100 -0.065 0.000 0.736 136 G HN 0.578 nan 8.290 nan 0.000 0.513 137 K N -1.039 119.343 120.400 -0.030 0.000 2.536 137 K HA 0.879 5.198 4.320 -0.001 0.000 0.269 137 K C 0.053 176.650 176.600 -0.006 0.000 0.965 137 K CA 0.142 56.417 56.287 -0.019 0.000 0.860 137 K CB 0.841 33.327 32.500 -0.023 0.000 1.423 137 K HN 0.747 nan 8.250 nan 0.000 0.438 138 T N 1.636 116.188 114.554 -0.004 0.000 2.870 138 T HA 0.409 4.759 4.350 -0.001 0.000 0.300 138 T C -0.096 174.607 174.700 0.004 0.000 0.989 138 T CA -0.193 61.907 62.100 0.001 0.000 1.139 138 T CB 0.560 69.427 68.868 -0.001 0.000 0.920 138 T HN 0.430 nan 8.240 nan 0.000 0.537 139 V N 4.327 124.246 119.914 0.008 0.000 2.398 139 V HA 0.325 4.444 4.120 -0.001 0.000 0.286 139 V C 0.799 176.897 176.094 0.007 0.000 1.026 139 V CA -0.278 62.028 62.300 0.011 0.000 0.868 139 V CB 1.565 33.399 31.823 0.017 0.000 0.982 139 V HN 1.051 nan 8.190 nan 0.000 0.443 140 T N 2.419 116.976 114.554 0.005 0.000 3.138 140 T HA 0.151 4.501 4.350 -0.001 0.000 0.245 140 T C 0.723 175.424 174.700 0.002 0.000 0.982 140 T CA -0.055 62.047 62.100 0.003 0.000 1.134 140 T CB 0.201 69.070 68.868 0.002 0.000 1.032 140 T HN 0.548 nan 8.240 nan 0.000 0.442 141 N N 2.088 120.789 118.700 0.002 0.000 2.529 141 N HA 0.628 5.368 4.740 -0.001 0.000 0.278 141 N C -0.671 174.838 175.510 -0.000 0.000 1.146 141 N CA 0.032 53.082 53.050 -0.000 0.000 0.980 141 N CB 1.423 39.910 38.487 -0.000 0.000 1.124 141 N HN 0.465 nan 8.380 nan 0.000 0.458 142 A N 0.872 123.690 122.820 -0.004 0.000 2.612 142 A HA 0.521 4.841 4.320 -0.001 0.000 0.293 142 A C -1.276 176.300 177.584 -0.013 0.000 1.075 142 A CA -0.619 51.414 52.037 -0.007 0.000 0.680 142 A CB 1.138 20.136 19.000 -0.005 0.000 1.279 142 A HN 0.321 nan 8.150 nan 0.000 0.411 143 V N 1.367 121.270 119.914 -0.018 0.000 2.417 143 V HA 0.562 4.682 4.120 -0.001 0.000 0.291 143 V C -0.473 175.604 176.094 -0.028 0.000 1.024 143 V CA -0.401 61.883 62.300 -0.027 0.000 0.861 143 V CB 1.507 33.308 31.823 -0.037 0.000 0.985 143 V HN 0.730 nan 8.190 nan 0.000 0.436 144 V N 4.194 124.090 119.914 -0.029 0.000 2.555 144 V HA 0.585 4.704 4.120 -0.001 0.000 0.302 144 V C 0.335 176.399 176.094 -0.051 0.000 1.038 144 V CA -0.549 61.733 62.300 -0.031 0.000 0.887 144 V CB 2.253 34.066 31.823 -0.017 0.000 0.991 144 V HN 0.982 nan 8.190 nan 0.000 0.434 145 T N 1.610 116.123 114.554 -0.068 0.000 2.934 145 T HA 0.861 5.210 4.350 -0.001 0.000 0.283 145 T C -0.385 174.216 174.700 -0.165 0.000 1.005 145 T CA -0.602 61.432 62.100 -0.110 0.000 1.041 145 T CB 1.801 70.604 68.868 -0.109 0.000 1.042 145 T HN 1.038 nan 8.240 nan 0.000 0.505 146 V N -2.565 117.197 119.914 -0.254 0.000 3.147 146 V HA 0.744 4.863 4.120 -0.001 0.000 0.306 146 V C -3.309 172.411 176.094 -0.623 0.000 1.209 146 V CA -3.199 58.801 62.300 -0.500 0.000 1.023 146 V CB 1.434 33.005 31.823 -0.419 0.000 1.059 146 V HN 0.684 nan 8.190 nan 0.000 0.435 147 P HA 0.300 nan 4.420 nan 0.000 0.269 147 P C 0.761 177.632 177.300 -0.714 0.000 1.209 147 P CA 0.621 63.176 63.100 -0.909 0.000 0.776 147 P CB 1.090 31.950 31.700 -1.399 0.000 0.876 148 A N 3.253 125.821 122.820 -0.419 0.000 2.024 148 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 148 A C 1.526 179.065 177.584 -0.075 0.000 1.164 148 A CA 1.763 53.690 52.037 -0.183 0.000 0.643 148 A CB -1.677 17.284 19.000 -0.066 0.000 0.806 148 A HN 0.758 nan 8.150 nan 0.000 0.451 149 Y N -3.778 116.557 120.300 0.058 0.000 2.529 149 Y HA 0.455 5.005 4.550 -0.000 0.000 0.290 149 Y C 0.244 176.286 175.900 0.237 0.000 1.177 149 Y CA -1.721 56.449 58.100 0.116 0.000 1.305 149 Y CB -0.796 37.719 38.460 0.092 0.000 1.047 149 Y HN 0.066 nan 8.280 nan 0.000 0.522 150 F N 4.090 123.917 119.950 -0.206 0.000 2.572 150 F HA 0.073 4.599 4.527 -0.002 0.000 0.370 150 F C 0.783 176.582 175.800 -0.001 0.000 1.103 150 F CA -1.014 56.940 58.000 -0.078 0.000 1.286 150 F CB 0.023 38.934 39.000 -0.149 0.000 1.105 150 F HN 0.320 nan 8.300 nan 0.000 0.583 151 N N 1.135 119.878 118.700 0.073 0.000 2.476 151 N HA 0.118 4.857 4.740 -0.001 0.000 0.287 151 N C 0.467 175.990 175.510 0.021 0.000 1.262 151 N CA -0.411 52.664 53.050 0.041 0.000 0.980 151 N CB 0.189 38.682 38.487 0.010 0.000 1.163 151 N HN 0.349 nan 8.380 nan 0.000 0.592 152 D N -0.851 119.557 120.400 0.014 0.000 2.123 152 D HA -0.164 4.476 4.640 -0.001 0.000 0.196 152 D C 1.566 177.861 176.300 -0.007 0.000 0.992 152 D CA 1.304 55.310 54.000 0.010 0.000 0.833 152 D CB -0.450 40.354 40.800 0.007 0.000 0.954 152 D HN 0.554 nan 8.370 nan 0.000 0.455 153 S N -0.129 115.554 115.700 -0.029 0.000 2.368 153 S HA -0.157 4.312 4.470 -0.001 0.000 0.224 153 S C 1.849 176.407 174.600 -0.071 0.000 1.029 153 S CA 1.100 59.273 58.200 -0.045 0.000 0.988 153 S CB -0.030 63.141 63.200 -0.048 0.000 0.838 153 S HN 0.224 nan 8.310 nan 0.000 0.462 154 Q N 0.060 119.775 119.800 -0.142 0.000 2.119 154 Q HA -0.016 4.323 4.340 -0.001 0.000 0.201 154 Q C 2.476 178.470 176.000 -0.010 0.000 0.972 154 Q CA 1.206 56.852 55.803 -0.262 0.000 0.847 154 Q CB -0.098 28.132 28.738 -0.847 0.000 0.903 154 Q HN 0.486 nan 8.270 nan 0.000 0.433 155 R N 0.061 120.601 120.500 0.066 0.000 2.073 155 R HA -0.152 4.188 4.340 -0.001 0.000 0.229 155 R C 2.296 178.631 176.300 0.057 0.000 1.120 155 R CA 1.291 57.461 56.100 0.116 0.000 0.967 155 R CB -0.113 30.240 30.300 0.087 0.000 0.862 155 R HN 0.133 nan 8.270 nan 0.000 0.436 156 Q N 0.923 120.736 119.800 0.022 0.000 2.050 156 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 156 Q C 1.941 177.943 176.000 0.004 0.000 0.980 156 Q CA 2.197 58.003 55.803 0.006 0.000 0.840 156 Q CB -0.308 28.424 28.738 -0.009 0.000 0.898 156 Q HN 0.328 nan 8.270 nan 0.000 0.424 157 A N -0.823 121.997 122.820 -0.001 0.000 1.933 157 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 157 A C 2.283 179.885 177.584 0.030 0.000 1.175 157 A CA 1.947 53.984 52.037 0.001 0.000 0.628 157 A CB -0.980 18.015 19.000 -0.008 0.000 0.814 157 A HN 0.510 nan 8.150 nan 0.000 0.444 158 T N -0.511 114.080 114.554 0.061 0.000 2.777 158 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 158 T C 1.988 176.713 174.700 0.041 0.000 1.040 158 T CA 1.550 63.696 62.100 0.077 0.000 1.141 158 T CB -0.142 68.804 68.868 0.130 0.000 0.868 158 T HN 0.597 nan 8.240 nan 0.000 0.444 159 K N 0.794 121.213 120.400 0.031 0.000 2.057 159 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 159 K C 1.693 178.299 176.600 0.009 0.000 1.049 159 K CA 1.600 57.896 56.287 0.015 0.000 0.931 159 K CB -0.124 32.382 32.500 0.010 0.000 0.714 159 K HN 0.161 nan 8.250 nan 0.000 0.440 160 D N 0.582 120.985 120.400 0.007 0.000 2.149 160 D HA -0.149 4.491 4.640 -0.001 0.000 0.198 160 D C 1.765 178.069 176.300 0.008 0.000 0.990 160 D CA 1.338 55.338 54.000 -0.000 0.000 0.839 160 D CB -0.234 40.559 40.800 -0.013 0.000 0.948 160 D HN 0.358 nan 8.370 nan 0.000 0.460 161 A N 0.735 123.564 122.820 0.015 0.000 1.933 161 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 161 A C 2.376 179.966 177.584 0.010 0.000 1.175 161 A CA 2.131 54.179 52.037 0.018 0.000 0.628 161 A CB -1.065 17.949 19.000 0.023 0.000 0.814 161 A HN 0.312 nan 8.150 nan 0.000 0.444 162 G N -1.069 107.737 108.800 0.009 0.000 2.421 162 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.216 162 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.216 162 G C 1.586 176.488 174.900 0.003 0.000 1.171 162 G CA 1.626 46.729 45.100 0.004 0.000 0.775 162 G HN 0.424 nan 8.290 nan 0.000 0.543 163 T N 1.518 116.074 114.554 0.004 0.000 2.720 163 T HA -0.092 4.258 4.350 -0.001 0.000 0.268 163 T C 2.372 177.075 174.700 0.006 0.000 1.037 163 T CA 1.111 63.213 62.100 0.003 0.000 1.144 163 T CB -0.187 68.681 68.868 0.001 0.000 0.864 163 T HN 0.250 nan 8.240 nan 0.000 0.444 164 I N 1.313 121.888 120.570 0.009 0.000 2.286 164 I HA -0.152 4.018 4.170 -0.001 0.000 0.248 164 I C 2.694 178.817 176.117 0.010 0.000 1.115 164 I CA 1.033 62.341 61.300 0.014 0.000 1.392 164 I CB -0.378 37.637 38.000 0.024 0.000 1.065 164 I HN 0.186 nan 8.210 nan 0.000 0.418 165 A N 0.300 123.122 122.820 0.004 0.000 2.235 165 A HA 0.235 4.555 4.320 -0.001 0.000 0.208 165 A C 1.808 179.392 177.584 0.000 0.000 1.172 165 A CA 0.874 52.910 52.037 -0.001 0.000 0.786 165 A CB -0.674 18.322 19.000 -0.006 0.000 0.804 165 A HN 0.605 nan 8.150 nan 0.000 0.479 166 G N -1.589 107.213 108.800 0.003 0.000 2.132 166 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.234 166 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.234 166 G C -0.073 174.828 174.900 0.002 0.000 0.989 166 G CA 0.226 45.328 45.100 0.003 0.000 0.676 166 G HN 0.430 nan 8.290 nan 0.000 0.522 167 L N 0.138 121.362 121.223 0.001 0.000 2.334 167 L HA 0.531 4.871 4.340 -0.001 0.000 0.275 167 L C 0.366 177.236 176.870 0.000 0.000 1.036 167 L CA -1.173 53.667 54.840 0.001 0.000 0.807 167 L CB 1.582 43.641 42.059 -0.000 0.000 1.231 167 L HN 0.160 nan 8.230 nan 0.000 0.438 168 N N 1.740 120.439 118.700 -0.000 0.000 2.500 168 N HA 0.192 4.931 4.740 -0.001 0.000 0.236 168 N C -0.946 174.562 175.510 -0.003 0.000 1.022 168 N CA -0.426 52.623 53.050 -0.001 0.000 0.935 168 N CB 1.012 39.498 38.487 -0.001 0.000 1.147 168 N HN 0.276 nan 8.380 nan 0.000 0.512 169 V N 6.023 125.935 119.914 -0.003 0.000 2.390 169 V HA 0.003 4.122 4.120 -0.001 0.000 0.260 169 V C 1.810 177.900 176.094 -0.007 0.000 1.043 169 V CA -0.041 62.256 62.300 -0.005 0.000 1.047 169 V CB -0.140 31.681 31.823 -0.004 0.000 1.066 169 V HN 0.730 nan 8.190 nan 0.000 0.481 170 L N 3.725 124.943 121.223 -0.010 0.000 2.083 170 L HA 0.027 4.367 4.340 -0.001 0.000 0.209 170 L C 1.314 178.176 176.870 -0.014 0.000 1.083 170 L CA 1.404 56.237 54.840 -0.011 0.000 0.752 170 L CB -0.150 41.901 42.059 -0.014 0.000 0.899 170 L HN 0.642 nan 8.230 nan 0.000 0.433 171 R N -0.878 119.612 120.500 -0.017 0.000 2.739 171 R HA 0.326 4.665 4.340 -0.001 0.000 0.266 171 R C -1.872 174.412 176.300 -0.026 0.000 1.044 171 R CA -0.693 55.394 56.100 -0.021 0.000 0.885 171 R CB 1.552 31.836 30.300 -0.027 0.000 1.260 171 R HN -0.201 nan 8.270 nan 0.000 0.477 172 I N 5.717 126.272 120.570 -0.025 0.000 2.330 172 I HA 0.380 4.549 4.170 -0.001 0.000 0.289 172 I C 0.333 176.419 176.117 -0.050 0.000 1.001 172 I CA -0.514 60.768 61.300 -0.030 0.000 1.193 172 I CB 1.025 39.020 38.000 -0.008 0.000 1.345 172 I HN 0.531 nan 8.210 nan 0.000 0.461 173 I N 3.867 124.390 120.570 -0.077 0.000 2.846 173 I HA 0.590 4.759 4.170 -0.001 0.000 0.307 173 I C -0.203 175.831 176.117 -0.138 0.000 1.053 173 I CA -0.946 60.289 61.300 -0.108 0.000 1.050 173 I CB 1.956 39.879 38.000 -0.129 0.000 1.239 173 I HN 0.259 nan 8.210 nan 0.000 0.439 174 N N 3.265 121.870 118.700 -0.160 0.000 2.518 174 N HA 0.071 4.810 4.740 -0.001 0.000 0.266 174 N C 0.555 175.955 175.510 -0.183 0.000 1.196 174 N CA -0.016 52.926 53.050 -0.180 0.000 0.947 174 N CB 1.124 39.516 38.487 -0.158 0.000 1.098 174 N HN 0.707 nan 8.380 nan 0.000 0.450 175 E N 2.050 122.137 120.200 -0.188 0.000 2.058 175 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 175 E C -0.784 175.752 176.600 -0.107 0.000 0.997 175 E CA 1.228 57.541 56.400 -0.144 0.000 0.801 175 E CB -0.573 29.035 29.700 -0.154 0.000 0.746 175 E HN 0.591 nan 8.360 nan 0.000 0.450 176 P HA -0.139 nan 4.420 nan 0.000 0.216 176 P C 1.238 178.488 177.300 -0.084 0.000 1.153 176 P CA 1.477 64.543 63.100 -0.056 0.000 0.848 176 P CB -0.062 31.617 31.700 -0.036 0.000 0.787 177 T N 0.326 114.761 114.554 -0.198 0.000 2.746 177 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 177 T C 2.107 176.598 174.700 -0.349 0.000 1.039 177 T CA 1.721 63.547 62.100 -0.458 0.000 1.142 177 T CB -0.835 67.632 68.868 -0.670 0.000 0.866 177 T HN 0.094 nan 8.240 nan 0.000 0.444 178 A N 1.526 124.219 122.820 -0.211 0.000 1.902 178 A HA 0.129 4.448 4.320 -0.001 0.000 0.217 178 A C 2.662 180.224 177.584 -0.037 0.000 1.181 178 A CA 1.859 53.825 52.037 -0.119 0.000 0.623 178 A CB -1.135 17.814 19.000 -0.086 0.000 0.818 178 A HN 0.508 nan 8.150 nan 0.000 0.443 179 A N -0.159 122.655 122.820 -0.011 0.000 1.902 179 A HA 0.136 4.455 4.320 -0.001 0.000 0.217 179 A C 2.503 180.174 177.584 0.145 0.000 1.181 179 A CA 2.169 54.245 52.037 0.065 0.000 0.623 179 A CB -0.998 18.049 19.000 0.078 0.000 0.818 179 A HN 1.062 nan 8.150 nan 0.000 0.443 180 A N -0.051 122.845 122.820 0.126 0.000 1.902 180 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 180 A C 2.109 179.829 177.584 0.228 0.000 1.181 180 A CA 1.497 53.666 52.037 0.219 0.000 0.623 180 A CB -0.616 18.589 19.000 0.342 0.000 0.818 180 A HN 0.495 nan 8.150 nan 0.000 0.443 181 I N -0.107 120.555 120.570 0.153 0.000 2.286 181 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 181 I C 2.933 179.108 176.117 0.096 0.000 1.115 181 I CA 0.982 62.362 61.300 0.133 0.000 1.392 181 I CB -0.333 37.692 38.000 0.042 0.000 1.065 181 I HN 0.365 nan 8.210 nan 0.000 0.418 182 A N 0.078 122.927 122.820 0.049 0.000 1.940 182 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 182 A C 1.841 179.252 177.584 -0.289 0.000 1.176 182 A CA 1.633 53.609 52.037 -0.101 0.000 0.631 182 A CB -0.861 17.941 19.000 -0.331 0.000 0.814 182 A HN 0.499 nan 8.150 nan 0.000 0.446 183 Y N -0.643 119.619 120.300 -0.063 0.000 2.470 183 Y HA 0.352 4.902 4.550 -0.001 0.000 0.284 183 Y C 1.763 177.668 175.900 0.008 0.000 1.188 183 Y CA 0.131 58.201 58.100 -0.049 0.000 1.269 183 Y CB -0.147 38.286 38.460 -0.045 0.000 1.094 183 Y HN 0.442 nan 8.280 nan 0.000 0.518 184 G N 0.398 109.281 108.800 0.139 0.000 2.168 184 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.257 184 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.257 184 G C 0.871 175.829 174.900 0.097 0.000 0.997 184 G CA 0.593 45.759 45.100 0.110 0.000 0.708 184 G HN 0.485 nan 8.290 nan 0.000 0.520 185 L N 0.720 122.020 121.223 0.128 0.000 2.622 185 L HA 0.098 4.438 4.340 -0.001 0.000 0.233 185 L C 2.208 179.080 176.870 0.002 0.000 1.156 185 L CA 1.092 55.971 54.840 0.065 0.000 0.866 185 L CB -0.173 41.939 42.059 0.088 0.000 0.980 185 L HN 0.475 nan 8.230 nan 0.000 0.448 186 D N -0.685 119.754 120.400 0.066 0.000 2.350 186 D HA -0.051 4.588 4.640 -0.001 0.000 0.213 186 D C 0.569 176.836 176.300 -0.056 0.000 1.031 186 D CA -0.061 53.931 54.000 -0.014 0.000 0.861 186 D CB 0.111 41.064 40.800 0.254 0.000 0.926 186 D HN 0.179 nan 8.370 nan 0.000 0.520 187 K N 0.821 121.206 120.400 -0.025 0.000 2.414 187 K HA 0.309 4.628 4.320 -0.001 0.000 0.272 187 K C 0.620 177.182 176.600 -0.063 0.000 0.993 187 K CA 0.101 56.370 56.287 -0.029 0.000 0.964 187 K CB 0.418 32.913 32.500 -0.008 0.000 0.925 187 K HN 0.103 nan 8.250 nan 0.000 0.487 188 K N 1.260 121.629 120.400 -0.051 0.000 2.297 188 K HA 0.222 4.541 4.320 -0.001 0.000 0.286 188 K C 0.478 177.046 176.600 -0.052 0.000 1.053 188 K CA -0.270 55.981 56.287 -0.060 0.000 0.940 188 K CB 0.387 32.861 32.500 -0.044 0.000 1.019 188 K HN 0.604 nan 8.250 nan 0.000 0.475 189 V N -0.909 118.965 119.914 -0.067 0.000 3.252 189 V HA 0.603 4.722 4.120 -0.001 0.000 0.320 189 V C 1.079 177.144 176.094 -0.048 0.000 1.459 189 V CA 0.737 63.004 62.300 -0.056 0.000 1.095 189 V CB -0.619 31.159 31.823 -0.076 0.000 0.997 189 V HN 1.787 nan 8.190 nan 0.000 0.469 190 G N 1.049 109.821 108.800 -0.047 0.000 4.731 190 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.266 190 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.266 190 G C 0.620 175.494 174.900 -0.043 0.000 1.635 190 G CA 0.024 45.102 45.100 -0.037 0.000 1.229 190 G HN 1.751 nan 8.290 nan 0.000 0.663 191 A N 1.357 124.151 122.820 -0.044 0.000 2.257 191 A HA 0.673 4.992 4.320 -0.001 0.000 0.289 191 A C 0.601 178.145 177.584 -0.067 0.000 1.095 191 A CA 0.854 52.866 52.037 -0.043 0.000 0.836 191 A CB 0.214 19.199 19.000 -0.025 0.000 1.111 191 A HN 1.394 nan 8.150 nan 0.000 0.497 192 E N 0.551 120.717 120.200 -0.058 0.000 2.390 192 E HA 0.461 4.810 4.350 -0.001 0.000 0.261 192 E C -0.713 175.839 176.600 -0.080 0.000 1.076 192 E CA -0.421 55.934 56.400 -0.075 0.000 0.905 192 E CB 0.582 30.251 29.700 -0.051 0.000 0.984 192 E HN 0.417 nan 8.360 nan 0.000 0.427 193 R N 1.813 122.249 120.500 -0.108 0.000 2.744 193 R HA 0.395 4.734 4.340 -0.001 0.000 0.279 193 R C -1.005 175.266 176.300 -0.050 0.000 0.977 193 R CA -1.055 54.981 56.100 -0.107 0.000 0.906 193 R CB 1.562 31.709 30.300 -0.255 0.000 1.197 193 R HN 0.618 nan 8.270 nan 0.000 0.463 194 N N 1.124 119.835 118.700 0.018 0.000 2.424 194 N HA 0.352 5.091 4.740 -0.001 0.000 0.271 194 N C -0.768 174.774 175.510 0.054 0.000 0.985 194 N CA -0.362 52.713 53.050 0.041 0.000 0.921 194 N CB 2.357 40.883 38.487 0.065 0.000 1.149 194 N HN 0.151 nan 8.380 nan 0.000 0.492 195 V N 2.604 122.545 119.914 0.046 0.000 2.555 195 V HA 0.459 4.579 4.120 -0.001 0.000 0.302 195 V C -0.068 176.056 176.094 0.050 0.000 1.038 195 V CA -0.907 61.417 62.300 0.040 0.000 0.887 195 V CB 2.339 34.191 31.823 0.050 0.000 0.991 195 V HN 0.481 nan 8.190 nan 0.000 0.434 196 L N 5.490 126.725 121.223 0.020 0.000 2.313 196 L HA 0.634 4.973 4.340 -0.001 0.000 0.283 196 L C -1.039 175.863 176.870 0.052 0.000 1.013 196 L CA -0.399 54.472 54.840 0.052 0.000 0.816 196 L CB 1.142 43.242 42.059 0.068 0.000 1.236 196 L HN 0.450 nan 8.230 nan 0.000 0.419 197 I N 5.375 125.995 120.570 0.082 0.000 2.339 197 I HA 0.224 4.393 4.170 -0.001 0.000 0.290 197 I C -0.701 175.507 176.117 0.150 0.000 0.994 197 I CA -0.227 61.129 61.300 0.094 0.000 1.191 197 I CB 1.038 39.072 38.000 0.057 0.000 1.343 197 I HN 0.528 nan 8.210 nan 0.000 0.458 198 F N 6.321 126.297 119.950 0.044 0.000 2.308 198 F HA 0.371 4.897 4.527 -0.001 0.000 0.370 198 F C -0.133 175.757 175.800 0.150 0.000 1.100 198 F CA -0.455 57.616 58.000 0.118 0.000 1.108 198 F CB 0.528 39.620 39.000 0.153 0.000 1.293 198 F HN 0.371 nan 8.300 nan 0.000 0.478 199 D N 6.642 127.028 120.400 -0.024 0.000 2.441 199 D HA 0.230 4.870 4.640 -0.001 0.000 0.231 199 D C -1.591 174.770 176.300 0.103 0.000 1.073 199 D CA -0.300 53.729 54.000 0.050 0.000 0.850 199 D CB 1.294 42.098 40.800 0.006 0.000 1.062 199 D HN 0.503 nan 8.370 nan 0.000 0.524 200 L N 4.682 126.007 121.223 0.170 0.000 2.324 200 L HA 0.644 4.983 4.340 -0.001 0.000 0.274 200 L C 0.442 177.409 176.870 0.161 0.000 1.012 200 L CA -0.268 54.688 54.840 0.193 0.000 0.859 200 L CB 1.207 43.355 42.059 0.148 0.000 1.224 200 L HN 0.396 nan 8.230 nan 0.000 0.429 201 G N 2.224 111.103 108.800 0.133 0.000 2.882 201 G HA2 0.394 4.354 3.960 -0.001 0.000 0.164 201 G HA3 0.394 4.354 3.960 -0.001 0.000 0.164 201 G C 0.696 175.662 174.900 0.111 0.000 1.429 201 G CA 0.050 45.222 45.100 0.120 0.000 1.059 201 G HN 0.649 nan 8.290 nan 0.000 0.581 202 G N -1.245 107.637 108.800 0.136 0.000 2.492 202 G HA2 0.327 4.286 3.960 -0.001 0.000 0.214 202 G HA3 0.327 4.286 3.960 -0.001 0.000 0.214 202 G C 1.166 176.109 174.900 0.071 0.000 1.147 202 G CA 1.430 46.610 45.100 0.134 0.000 0.809 202 G HN 1.045 nan 8.290 nan 0.000 0.533 203 G N -0.841 108.009 108.800 0.084 0.000 2.797 203 G HA2 0.362 4.322 3.960 -0.001 0.000 0.209 203 G HA3 0.362 4.322 3.960 -0.001 0.000 0.209 203 G C 0.447 175.372 174.900 0.041 0.000 1.080 203 G CA 0.947 46.086 45.100 0.065 0.000 0.897 203 G HN 0.679 nan 8.290 nan 0.000 0.641 204 T N -2.045 112.548 114.554 0.066 0.000 2.906 204 T HA 0.693 5.043 4.350 -0.001 0.000 0.295 204 T C -1.644 173.145 174.700 0.148 0.000 1.075 204 T CA -0.947 61.199 62.100 0.077 0.000 1.005 204 T CB 2.718 71.634 68.868 0.080 0.000 1.136 204 T HN 0.125 nan 8.240 nan 0.000 0.498 205 F N 1.619 121.539 119.950 -0.050 0.000 2.477 205 F HA 0.615 5.141 4.527 -0.001 0.000 0.335 205 F C -1.411 174.332 175.800 -0.094 0.000 1.130 205 F CA -1.567 56.370 58.000 -0.105 0.000 0.948 205 F CB 1.383 40.314 39.000 -0.116 0.000 1.154 205 F HN 0.664 nan 8.300 nan 0.000 0.439 206 D N 5.892 126.008 120.400 -0.474 0.000 2.757 206 D HA 0.414 5.053 4.640 -0.001 0.000 0.249 206 D C -1.256 174.690 176.300 -0.591 0.000 1.168 206 D CA -0.264 53.465 54.000 -0.451 0.000 0.870 206 D CB 3.000 43.731 40.800 -0.115 0.000 1.411 206 D HN 0.234 nan 8.370 nan 0.000 0.525 207 V N 1.698 121.282 119.914 -0.550 0.000 2.409 207 V HA 0.414 4.533 4.120 -0.001 0.000 0.291 207 V C -0.175 175.844 176.094 -0.126 0.000 1.020 207 V CA -0.332 61.773 62.300 -0.325 0.000 0.848 207 V CB 1.740 33.381 31.823 -0.304 0.000 0.990 207 V HN 0.492 nan 8.190 nan 0.000 0.430 208 S N 5.562 121.241 115.700 -0.036 0.000 2.557 208 S HA 0.683 5.153 4.470 -0.001 0.000 0.291 208 S C -0.614 174.016 174.600 0.049 0.000 1.116 208 S CA -0.455 57.750 58.200 0.009 0.000 0.992 208 S CB 1.653 64.857 63.200 0.007 0.000 1.028 208 S HN 0.537 nan 8.310 nan 0.000 0.484 209 I N 3.735 124.342 120.570 0.061 0.000 2.362 209 I HA 0.401 4.570 4.170 -0.001 0.000 0.289 209 I C -0.924 175.242 176.117 0.081 0.000 0.994 209 I CA -0.517 60.830 61.300 0.079 0.000 1.158 209 I CB 1.010 39.063 38.000 0.089 0.000 1.315 209 I HN 0.339 nan 8.210 nan 0.000 0.451 210 L N 5.673 126.952 121.223 0.094 0.000 2.334 210 L HA 0.601 4.940 4.340 -0.001 0.000 0.273 210 L C -0.247 176.668 176.870 0.076 0.000 1.013 210 L CA -0.590 54.321 54.840 0.119 0.000 0.816 210 L CB 2.017 44.203 42.059 0.213 0.000 1.278 210 L HN 0.447 nan 8.230 nan 0.000 0.431 211 T N 3.277 117.863 114.554 0.053 0.000 2.786 211 T HA 0.659 5.008 4.350 -0.001 0.000 0.283 211 T C -0.309 174.343 174.700 -0.080 0.000 0.992 211 T CA -0.257 61.839 62.100 -0.006 0.000 0.954 211 T CB 1.084 69.955 68.868 0.006 0.000 0.934 211 T HN 0.269 nan 8.240 nan 0.000 0.440 212 I N 2.624 123.090 120.570 -0.174 0.000 2.465 212 I HA 0.590 4.760 4.170 -0.001 0.000 0.291 212 I C -0.061 175.905 176.117 -0.250 0.000 1.014 212 I CA -0.698 60.389 61.300 -0.355 0.000 1.093 212 I CB 2.047 39.699 38.000 -0.579 0.000 1.267 212 I HN 0.552 nan 8.210 nan 0.000 0.431 213 E N 5.336 125.398 120.200 -0.230 0.000 2.311 213 E HA 0.186 4.536 4.350 -0.001 0.000 0.281 213 E C -1.315 175.206 176.600 -0.131 0.000 0.905 213 E CA -0.468 55.842 56.400 -0.150 0.000 0.778 213 E CB 1.186 30.829 29.700 -0.094 0.000 1.240 213 E HN 0.665 nan 8.360 nan 0.000 0.410 214 D N 3.243 123.577 120.400 -0.109 0.000 2.772 214 D HA -0.212 4.428 4.640 -0.001 0.000 0.233 214 D C 0.713 176.964 176.300 -0.081 0.000 1.143 214 D CA 1.704 55.657 54.000 -0.077 0.000 0.700 214 D CB -1.300 39.470 40.800 -0.050 0.000 1.076 214 D HN 1.012 nan 8.370 nan 0.000 0.430 215 G N -0.689 108.030 108.800 -0.134 0.000 2.184 215 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.264 215 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.264 215 G C 0.388 175.231 174.900 -0.095 0.000 0.975 215 G CA 0.456 45.487 45.100 -0.115 0.000 0.642 215 G HN 0.557 nan 8.290 nan 0.000 0.536 216 I N 0.463 120.952 120.570 -0.135 0.000 2.359 216 I HA 0.557 4.726 4.170 -0.001 0.000 0.294 216 I C 0.014 176.053 176.117 -0.130 0.000 0.987 216 I CA -0.953 60.327 61.300 -0.033 0.000 1.225 216 I CB 0.922 38.915 38.000 -0.012 0.000 1.366 216 I HN -0.072 nan 8.210 nan 0.000 0.466 217 F N 4.191 124.137 119.950 -0.007 0.000 2.422 217 F HA 0.435 4.962 4.527 -0.001 0.000 0.333 217 F C 0.411 176.211 175.800 -0.000 0.000 1.095 217 F CA -0.517 57.480 58.000 -0.004 0.000 1.038 217 F CB 1.279 40.276 39.000 -0.005 0.000 1.156 217 F HN 0.403 nan 8.300 nan 0.000 0.483 218 E N 2.067 122.373 120.200 0.176 0.000 2.241 218 E HA 0.396 4.746 4.350 -0.001 0.000 0.263 218 E C -1.728 174.938 176.600 0.111 0.000 0.882 218 E CA -0.609 55.857 56.400 0.110 0.000 0.769 218 E CB 1.886 31.620 29.700 0.058 0.000 1.185 218 E HN 0.418 nan 8.360 nan 0.000 0.415 219 V N 6.063 126.032 119.914 0.093 0.000 2.370 219 V HA 0.004 4.123 4.120 -0.001 0.000 0.257 219 V C 1.310 177.442 176.094 0.064 0.000 1.064 219 V CA 0.079 62.425 62.300 0.077 0.000 0.975 219 V CB 0.569 32.427 31.823 0.059 0.000 1.067 219 V HN 0.682 nan 8.190 nan 0.000 0.485 220 K N 3.815 124.253 120.400 0.064 0.000 2.057 220 K HA -0.035 4.284 4.320 -0.001 0.000 0.206 220 K C 0.769 177.400 176.600 0.051 0.000 1.050 220 K CA 1.299 57.619 56.287 0.054 0.000 0.935 220 K CB 0.165 32.698 32.500 0.056 0.000 0.715 220 K HN 0.861 nan 8.250 nan 0.000 0.439 221 S N -2.195 113.536 115.700 0.052 0.000 2.578 221 S HA 0.501 4.971 4.470 -0.001 0.000 0.272 221 S C -0.920 173.703 174.600 0.038 0.000 1.145 221 S CA -0.603 57.623 58.200 0.044 0.000 0.835 221 S CB 1.462 64.688 63.200 0.043 0.000 1.104 221 S HN 0.197 nan 8.310 nan 0.000 0.458 222 T N -1.438 113.133 114.554 0.029 0.000 2.903 222 T HA 0.960 5.310 4.350 -0.001 0.000 0.299 222 T C -0.351 174.334 174.700 -0.025 0.000 1.093 222 T CA -0.374 61.733 62.100 0.013 0.000 1.002 222 T CB 1.282 70.189 68.868 0.065 0.000 1.127 222 T HN 2.082 nan 8.240 nan 0.000 0.488 223 A N 0.230 122.998 122.820 -0.086 0.000 2.581 223 A HA 1.071 5.390 4.320 -0.001 0.000 0.290 223 A C 0.091 177.524 177.584 -0.252 0.000 1.119 223 A CA -0.204 51.758 52.037 -0.126 0.000 0.670 223 A CB 1.061 20.006 19.000 -0.091 0.000 1.280 223 A HN 2.358 nan 8.150 nan 0.000 0.425 224 G N -0.687 107.973 108.800 -0.233 0.000 2.334 224 G HA2 0.471 4.430 3.960 -0.001 0.000 0.249 224 G HA3 0.471 4.430 3.960 -0.001 0.000 0.249 224 G C -2.269 172.594 174.900 -0.063 0.000 1.327 224 G CA 0.282 45.189 45.100 -0.322 0.000 0.979 224 G HN 1.291 nan 8.290 nan 0.000 0.471 225 D N -0.407 120.003 120.400 0.018 0.000 2.613 225 D HA 0.473 5.113 4.640 -0.001 0.000 0.230 225 D C 1.417 177.734 176.300 0.028 0.000 1.365 225 D CA 0.455 54.498 54.000 0.071 0.000 0.976 225 D CB 1.276 42.183 40.800 0.177 0.000 1.415 225 D HN 0.693 nan 8.370 nan 0.000 0.589 226 T N -0.085 114.430 114.554 -0.065 0.000 3.098 226 T HA -0.055 4.294 4.350 -0.001 0.000 0.266 226 T C 0.738 175.203 174.700 -0.391 0.000 1.145 226 T CA 0.871 62.856 62.100 -0.191 0.000 1.092 226 T CB -0.162 68.549 68.868 -0.262 0.000 0.908 226 T HN 0.429 nan 8.240 nan 0.000 0.526 227 H N -0.091 119.000 119.070 0.035 0.000 2.591 227 H HA 0.530 5.086 4.556 -0.001 0.000 0.241 227 H C -1.008 174.320 175.328 -0.000 0.000 1.292 227 H CA -0.669 55.387 56.048 0.014 0.000 1.022 227 H CB 0.505 30.256 29.762 -0.019 0.000 1.875 227 H HN 0.228 nan 8.280 nan 0.000 0.570 228 L N 0.510 121.771 121.223 0.064 0.000 2.476 228 L HA 0.694 5.034 4.340 -0.001 0.000 0.269 228 L C -0.455 176.385 176.870 -0.049 0.000 0.965 228 L CA -0.139 54.707 54.840 0.011 0.000 0.845 228 L CB 1.766 43.867 42.059 0.070 0.000 1.259 228 L HN 0.339 nan 8.230 nan 0.000 0.403 229 G N 1.896 110.555 108.800 -0.236 0.000 2.489 229 G HA2 0.411 4.371 3.960 -0.001 0.000 0.305 229 G HA3 0.411 4.371 3.960 -0.001 0.000 0.305 229 G C 0.273 174.758 174.900 -0.692 0.000 1.311 229 G CA -0.097 44.835 45.100 -0.280 0.000 0.813 229 G HN 0.832 nan 8.290 nan 0.000 0.480 230 G N -0.564 108.022 108.800 -0.357 0.000 2.450 230 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.220 230 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.220 230 G C 1.240 176.042 174.900 -0.163 0.000 1.130 230 G CA 1.703 46.673 45.100 -0.216 0.000 0.760 230 G HN 0.655 nan 8.290 nan 0.000 0.557 231 E N 0.393 120.527 120.200 -0.110 0.000 2.118 231 E HA -0.124 4.225 4.350 -0.001 0.000 0.195 231 E C 2.029 178.593 176.600 -0.060 0.000 0.992 231 E CA 1.266 57.650 56.400 -0.027 0.000 0.804 231 E CB 0.036 29.740 29.700 0.008 0.000 0.741 231 E HN 0.389 nan 8.360 nan 0.000 0.458 232 D N -0.294 119.979 120.400 -0.211 0.000 2.178 232 D HA -0.133 4.506 4.640 -0.001 0.000 0.202 232 D C 1.595 177.898 176.300 0.004 0.000 0.974 232 D CA 0.790 54.702 54.000 -0.148 0.000 0.841 232 D CB -0.095 40.579 40.800 -0.211 0.000 0.953 232 D HN 0.201 nan 8.370 nan 0.000 0.478 233 F N 1.858 121.873 119.950 0.108 0.000 2.206 233 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 233 F C 2.113 178.024 175.800 0.185 0.000 1.090 233 F CA 0.328 58.402 58.000 0.124 0.000 1.323 233 F CB -0.856 38.321 39.000 0.296 0.000 1.028 233 F HN -0.142 nan 8.300 nan 0.000 0.492 234 D N 0.198 120.792 120.400 0.323 0.000 2.117 234 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 234 D C 1.867 178.285 176.300 0.197 0.000 0.987 234 D CA 1.061 55.217 54.000 0.260 0.000 0.829 234 D CB -0.557 40.353 40.800 0.182 0.000 0.961 234 D HN 0.173 nan 8.370 nan 0.000 0.460 235 N N 0.874 119.654 118.700 0.134 0.000 2.104 235 N HA -0.122 4.618 4.740 -0.001 0.000 0.190 235 N C 1.760 177.327 175.510 0.095 0.000 1.024 235 N CA 0.695 53.802 53.050 0.095 0.000 0.853 235 N CB -0.152 38.364 38.487 0.049 0.000 1.008 235 N HN 0.139 nan 8.380 nan 0.000 0.424 236 R N 0.578 121.134 120.500 0.093 0.000 2.081 236 R HA 0.035 4.375 4.340 -0.001 0.000 0.235 236 R C 2.165 178.502 176.300 0.061 0.000 1.131 236 R CA 0.910 57.035 56.100 0.041 0.000 0.960 236 R CB -0.575 29.710 30.300 -0.024 0.000 0.856 236 R HN 0.420 nan 8.270 nan 0.000 0.436 237 M N -0.073 119.613 119.600 0.143 0.000 2.200 237 M HA -0.100 4.379 4.480 -0.001 0.000 0.265 237 M C 2.338 178.788 176.300 0.250 0.000 1.066 237 M CA 1.126 56.534 55.300 0.180 0.000 1.127 237 M CB -0.310 32.507 32.600 0.361 0.000 1.379 237 M HN -0.153 nan 8.290 nan 0.000 0.420 238 V N 1.374 121.440 119.914 0.253 0.000 2.287 238 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 238 V C 1.734 177.933 176.094 0.175 0.000 1.053 238 V CA 2.285 64.733 62.300 0.246 0.000 1.027 238 V CB -1.046 30.873 31.823 0.159 0.000 0.646 238 V HN 0.540 nan 8.190 nan 0.000 0.447 239 N N -0.781 117.985 118.700 0.110 0.000 2.166 239 N HA -0.242 4.497 4.740 -0.001 0.000 0.186 239 N C 1.903 177.449 175.510 0.059 0.000 1.019 239 N CA 1.375 54.464 53.050 0.066 0.000 0.856 239 N CB -0.278 38.233 38.487 0.041 0.000 0.993 239 N HN 0.640 nan 8.380 nan 0.000 0.426 240 H N 0.137 119.159 119.070 -0.080 0.000 2.319 240 H HA -0.088 4.468 4.556 -0.001 0.000 0.299 240 H C 1.366 176.598 175.328 -0.161 0.000 1.092 240 H CA 1.707 57.636 56.048 -0.198 0.000 1.302 240 H CB -0.158 29.366 29.762 -0.396 0.000 1.373 240 H HN 0.152 nan 8.280 nan 0.000 0.497 241 F N -0.268 119.760 119.950 0.131 0.000 2.367 241 F HA 0.035 4.561 4.527 -0.001 0.000 0.298 241 F C 2.382 178.203 175.800 0.036 0.000 1.094 241 F CA 0.541 58.637 58.000 0.160 0.000 1.409 241 F CB -0.396 38.835 39.000 0.386 0.000 1.064 241 F HN 0.200 nan 8.300 nan 0.000 0.528 242 I N -0.229 120.424 120.570 0.138 0.000 2.226 242 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 242 I C 2.618 178.753 176.117 0.031 0.000 1.100 242 I CA 1.247 62.559 61.300 0.019 0.000 1.374 242 I CB -0.674 37.322 38.000 -0.008 0.000 1.057 242 I HN 0.090 nan 8.210 nan 0.000 0.413 243 A N 0.180 123.005 122.820 0.009 0.000 1.902 243 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 243 A C 2.307 179.891 177.584 0.000 0.000 1.181 243 A CA 1.949 53.978 52.037 -0.013 0.000 0.623 243 A CB -0.630 18.341 19.000 -0.048 0.000 0.818 243 A HN 0.505 nan 8.150 nan 0.000 0.443 244 E N -1.359 118.850 120.200 0.015 0.000 2.051 244 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 244 E C 1.796 178.482 176.600 0.142 0.000 0.991 244 E CA 1.297 57.758 56.400 0.102 0.000 0.799 244 E CB -0.274 29.598 29.700 0.285 0.000 0.748 244 E HN 0.582 nan 8.360 nan 0.000 0.449 245 F N 1.708 121.627 119.950 -0.053 0.000 2.134 245 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 245 F C 2.357 178.134 175.800 -0.039 0.000 1.097 245 F CA 1.792 59.706 58.000 -0.144 0.000 1.264 245 F CB -0.046 38.678 39.000 -0.460 0.000 1.001 245 F HN -0.100 nan 8.300 nan 0.000 0.479 246 K N 0.092 120.574 120.400 0.136 0.000 2.057 246 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 246 K C 2.328 178.915 176.600 -0.022 0.000 1.049 246 K CA 1.437 57.763 56.287 0.066 0.000 0.931 246 K CB -0.110 32.415 32.500 0.041 0.000 0.714 246 K HN 0.231 nan 8.250 nan 0.000 0.440 247 R N -0.003 120.473 120.500 -0.040 0.000 2.073 247 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 247 R C 2.594 178.808 176.300 -0.143 0.000 1.134 247 R CA 2.002 58.062 56.100 -0.066 0.000 0.952 247 R CB -0.333 29.940 30.300 -0.046 0.000 0.850 247 R HN 0.149 nan 8.270 nan 0.000 0.433 248 K N 0.629 120.877 120.400 -0.252 0.000 2.365 248 K HA -0.077 4.242 4.320 -0.001 0.000 0.199 248 K C 1.207 177.327 176.600 -0.801 0.000 1.045 248 K CA 1.255 57.242 56.287 -0.501 0.000 0.962 248 K CB -0.355 31.799 32.500 -0.576 0.000 0.759 248 K HN 0.407 nan 8.250 nan 0.000 0.469 249 H N -2.115 116.785 119.070 -0.285 0.000 3.540 249 H HA 0.209 4.764 4.556 -0.001 0.000 0.259 249 H C 0.943 176.205 175.328 -0.110 0.000 1.197 249 H CA 0.507 56.393 56.048 -0.270 0.000 1.136 249 H CB 0.724 30.141 29.762 -0.576 0.000 1.605 249 H HN 0.495 nan 8.280 nan 0.000 0.657 250 K N 1.631 122.033 120.400 0.002 0.000 3.035 250 K HA -0.251 4.068 4.320 -0.001 0.000 0.262 250 K C -0.073 176.576 176.600 0.081 0.000 1.024 250 K CA 1.667 57.973 56.287 0.032 0.000 0.748 250 K CB -2.809 29.706 32.500 0.025 0.000 1.247 250 K HN 0.506 nan 8.250 nan 0.000 0.482 251 K N -0.087 120.387 120.400 0.123 0.000 2.468 251 K HA 0.453 4.772 4.320 -0.001 0.000 0.252 251 K C -1.512 175.136 176.600 0.080 0.000 0.932 251 K CA -0.955 55.426 56.287 0.157 0.000 0.794 251 K CB 1.889 34.578 32.500 0.316 0.000 1.241 251 K HN 0.337 nan 8.250 nan 0.000 0.428 252 D N 3.144 123.511 120.400 -0.055 0.000 2.329 252 D HA 0.179 4.818 4.640 -0.001 0.000 0.232 252 D C 0.723 176.772 176.300 -0.417 0.000 1.088 252 D CA -0.629 53.283 54.000 -0.146 0.000 0.835 252 D CB 0.870 41.628 40.800 -0.070 0.000 1.078 252 D HN 0.585 nan 8.370 nan 0.000 0.495 253 I N 0.600 120.847 120.570 -0.538 0.000 3.793 253 I HA 0.062 4.231 4.170 -0.001 0.000 0.315 253 I C 1.198 177.126 176.117 -0.314 0.000 1.275 253 I CA -0.203 60.657 61.300 -0.734 0.000 1.214 253 I CB 0.154 37.675 38.000 -0.798 0.000 1.018 253 I HN 0.068 nan 8.210 nan 0.000 0.439 254 S N 1.862 117.446 115.700 -0.193 0.000 2.392 254 S HA -0.177 4.293 4.470 -0.001 0.000 0.232 254 S C 1.679 176.253 174.600 -0.043 0.000 1.041 254 S CA 1.828 59.975 58.200 -0.089 0.000 1.026 254 S CB -0.309 62.858 63.200 -0.055 0.000 0.845 254 S HN 0.585 nan 8.310 nan 0.000 0.465 255 E N 0.996 121.178 120.200 -0.030 0.000 2.489 255 E HA 0.099 4.448 4.350 -0.001 0.000 0.193 255 E C 0.391 177.020 176.600 0.049 0.000 1.057 255 E CA -0.026 56.385 56.400 0.018 0.000 0.866 255 E CB -0.299 29.420 29.700 0.032 0.000 0.916 255 E HN 0.319 nan 8.360 nan 0.000 0.500 256 N N 1.937 120.670 118.700 0.054 0.000 2.719 256 N HA 0.023 4.763 4.740 -0.001 0.000 0.243 256 N C 0.720 176.264 175.510 0.057 0.000 1.104 256 N CA 0.011 53.121 53.050 0.100 0.000 0.981 256 N CB 0.375 38.994 38.487 0.219 0.000 1.290 256 N HN -0.054 nan 8.380 nan 0.000 0.513 257 K N 1.573 122.007 120.400 0.056 0.000 2.077 257 K HA -0.260 4.060 4.320 -0.001 0.000 0.213 257 K C 1.761 178.393 176.600 0.054 0.000 1.051 257 K CA 1.534 57.855 56.287 0.056 0.000 0.929 257 K CB 0.106 32.647 32.500 0.068 0.000 0.715 257 K HN 0.462 nan 8.250 nan 0.000 0.451 258 R N 0.584 121.117 120.500 0.055 0.000 2.066 258 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 258 R C 2.313 178.635 176.300 0.036 0.000 1.131 258 R CA 1.427 57.555 56.100 0.048 0.000 0.955 258 R CB -0.289 30.038 30.300 0.045 0.000 0.851 258 R HN 0.222 nan 8.270 nan 0.000 0.432 259 A N 0.366 123.209 122.820 0.037 0.000 1.948 259 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 259 A C 2.265 179.835 177.584 -0.022 0.000 1.177 259 A CA 1.796 53.838 52.037 0.009 0.000 0.636 259 A CB -0.595 18.421 19.000 0.027 0.000 0.815 259 A HN 0.259 nan 8.150 nan 0.000 0.449 260 V N -0.416 119.491 119.914 -0.012 0.000 2.358 260 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 260 V C 2.657 178.767 176.094 0.027 0.000 1.047 260 V CA 2.282 64.580 62.300 -0.003 0.000 1.035 260 V CB -0.750 31.077 31.823 0.007 0.000 0.658 260 V HN 0.572 nan 8.190 nan 0.000 0.452 261 R N 0.500 121.021 120.500 0.034 0.000 2.081 261 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 261 R C 2.382 178.701 176.300 0.032 0.000 1.131 261 R CA 1.552 57.675 56.100 0.038 0.000 0.960 261 R CB -0.451 29.875 30.300 0.044 0.000 0.856 261 R HN 0.447 nan 8.270 nan 0.000 0.436 262 R N -0.390 120.126 120.500 0.027 0.000 2.115 262 R HA -0.102 4.237 4.340 -0.001 0.000 0.230 262 R C 2.049 178.371 176.300 0.036 0.000 1.111 262 R CA 1.271 57.386 56.100 0.026 0.000 0.976 262 R CB -0.513 29.802 30.300 0.024 0.000 0.870 262 R HN 0.162 nan 8.270 nan 0.000 0.445 263 L N 1.176 122.424 121.223 0.042 0.000 2.056 263 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 263 L C 2.369 179.299 176.870 0.101 0.000 1.078 263 L CA 1.653 56.538 54.840 0.075 0.000 0.749 263 L CB -0.443 41.658 42.059 0.071 0.000 0.901 263 L HN -0.015 nan 8.230 nan 0.000 0.433 264 R N -1.152 119.401 120.500 0.088 0.000 2.083 264 R HA -0.165 4.175 4.340 -0.001 0.000 0.237 264 R C 2.024 178.372 176.300 0.081 0.000 1.137 264 R CA 2.088 58.247 56.100 0.098 0.000 0.951 264 R CB -0.453 29.891 30.300 0.074 0.000 0.851 264 R HN 0.412 nan 8.270 nan 0.000 0.434 265 T N 0.562 115.145 114.554 0.048 0.000 2.720 265 T HA -0.132 4.218 4.350 -0.001 0.000 0.268 265 T C 1.768 176.487 174.700 0.031 0.000 1.037 265 T CA 1.407 63.525 62.100 0.029 0.000 1.144 265 T CB -0.265 68.606 68.868 0.006 0.000 0.864 265 T HN 0.468 nan 8.240 nan 0.000 0.444 266 A N 0.361 123.199 122.820 0.030 0.000 1.930 266 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 266 A C 2.685 180.286 177.584 0.028 0.000 1.175 266 A CA 1.341 53.382 52.037 0.007 0.000 0.627 266 A CB -1.217 17.776 19.000 -0.012 0.000 0.815 266 A HN 0.626 nan 8.150 nan 0.000 0.443 267 C N -0.926 118.429 119.300 0.092 0.000 2.446 267 C HA -0.058 4.402 4.460 -0.001 0.000 0.277 267 C C 2.691 177.756 174.990 0.125 0.000 1.275 267 C CA 1.117 60.234 59.018 0.166 0.000 1.727 267 C CB -0.844 27.058 27.740 0.268 0.000 2.010 267 C HN 0.687 nan 8.230 nan 0.000 0.486 268 E N 1.188 121.452 120.200 0.106 0.000 2.077 268 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 268 E C 2.314 178.940 176.600 0.043 0.000 0.989 268 E CA 1.281 57.738 56.400 0.095 0.000 0.800 268 E CB -0.351 29.404 29.700 0.092 0.000 0.746 268 E HN 0.607 nan 8.360 nan 0.000 0.452 269 R N -0.105 120.409 120.500 0.022 0.000 2.092 269 R HA -0.050 4.290 4.340 -0.001 0.000 0.231 269 R C 2.315 178.594 176.300 -0.035 0.000 1.119 269 R CA 1.288 57.382 56.100 -0.010 0.000 0.970 269 R CB -0.244 30.046 30.300 -0.017 0.000 0.864 269 R HN 0.146 nan 8.270 nan 0.000 0.440 270 A N 1.371 124.173 122.820 -0.030 0.000 1.902 270 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 270 A C 2.063 179.572 177.584 -0.126 0.000 1.181 270 A CA 1.668 53.673 52.037 -0.054 0.000 0.623 270 A CB -0.543 18.453 19.000 -0.006 0.000 0.818 270 A HN 0.404 nan 8.150 nan 0.000 0.443 271 K N -0.299 120.010 120.400 -0.151 0.000 2.032 271 K HA -0.205 4.115 4.320 -0.001 0.000 0.209 271 K C 2.265 178.710 176.600 -0.257 0.000 1.048 271 K CA 1.623 57.696 56.287 -0.356 0.000 0.927 271 K CB -0.238 32.164 32.500 -0.164 0.000 0.712 271 K HN 0.454 nan 8.250 nan 0.000 0.441 272 R N -0.198 120.234 120.500 -0.115 0.000 2.091 272 R HA -0.095 4.245 4.340 -0.001 0.000 0.238 272 R C 2.364 178.609 176.300 -0.091 0.000 1.136 272 R CA 1.934 57.987 56.100 -0.079 0.000 0.959 272 R CB -0.548 29.722 30.300 -0.049 0.000 0.856 272 R HN 0.295 nan 8.270 nan 0.000 0.437 273 T N 1.754 116.251 114.554 -0.094 0.000 2.788 273 T HA -0.068 4.282 4.350 -0.001 0.000 0.268 273 T C 1.782 176.427 174.700 -0.092 0.000 1.044 273 T CA 0.935 62.987 62.100 -0.080 0.000 1.139 273 T CB -0.094 68.732 68.868 -0.070 0.000 0.867 273 T HN 0.161 nan 8.240 nan 0.000 0.454 274 L N 0.899 122.032 121.223 -0.150 0.000 2.456 274 L HA -0.008 4.331 4.340 -0.001 0.000 0.224 274 L C 2.449 179.259 176.870 -0.100 0.000 1.148 274 L CA 0.558 55.308 54.840 -0.150 0.000 0.825 274 L CB -0.375 41.505 42.059 -0.299 0.000 0.937 274 L HN 0.208 nan 8.230 nan 0.000 0.450 275 S N -1.416 114.227 115.700 -0.095 0.000 2.489 275 S HA -0.031 4.438 4.470 -0.001 0.000 0.228 275 S C 1.979 176.559 174.600 -0.033 0.000 0.995 275 S CA 0.769 58.940 58.200 -0.049 0.000 0.934 275 S CB 0.241 63.416 63.200 -0.041 0.000 0.771 275 S HN 0.355 nan 8.310 nan 0.000 0.522 276 S N 0.151 115.829 115.700 -0.037 0.000 2.564 276 S HA 0.308 4.777 4.470 -0.001 0.000 0.231 276 S C 0.585 175.172 174.600 -0.022 0.000 1.067 276 S CA -0.303 57.882 58.200 -0.026 0.000 0.908 276 S CB 0.564 63.747 63.200 -0.028 0.000 0.809 276 S HN 0.268 nan 8.310 nan 0.000 0.491 277 S N 0.923 116.608 115.700 -0.026 0.000 2.638 277 S HA 0.373 4.842 4.470 -0.001 0.000 0.302 277 S C 0.827 175.420 174.600 -0.012 0.000 1.096 277 S CA -0.574 57.615 58.200 -0.018 0.000 0.953 277 S CB 1.669 64.857 63.200 -0.021 0.000 1.107 277 S HN 0.427 nan 8.310 nan 0.000 0.503 278 T N -1.194 113.359 114.554 -0.001 0.000 3.129 278 T HA 0.135 4.484 4.350 -0.001 0.000 0.251 278 T C 0.210 174.920 174.700 0.017 0.000 1.117 278 T CA -0.005 62.103 62.100 0.012 0.000 1.034 278 T CB -0.282 68.596 68.868 0.016 0.000 0.968 278 T HN 0.618 nan 8.240 nan 0.000 0.526 279 Q N 0.320 120.123 119.800 0.005 0.000 2.435 279 Q HA 0.747 5.086 4.340 -0.001 0.000 0.282 279 Q C -2.023 173.973 176.000 -0.007 0.000 1.020 279 Q CA -1.258 54.552 55.803 0.011 0.000 0.820 279 Q CB 1.749 30.497 28.738 0.016 0.000 1.436 279 Q HN 0.216 nan 8.270 nan 0.000 0.395 280 A N 0.921 123.740 122.820 -0.002 0.000 2.520 280 A HA 0.758 5.078 4.320 -0.001 0.000 0.298 280 A C -1.071 176.493 177.584 -0.033 0.000 1.051 280 A CA -0.568 51.453 52.037 -0.026 0.000 0.690 280 A CB 2.021 20.997 19.000 -0.040 0.000 1.281 280 A HN 0.616 nan 8.150 nan 0.000 0.402 281 S N 0.719 116.378 115.700 -0.068 0.000 2.525 281 S HA 0.710 5.179 4.470 -0.001 0.000 0.290 281 S C -0.468 174.032 174.600 -0.168 0.000 1.152 281 S CA -0.299 57.835 58.200 -0.111 0.000 1.072 281 S CB 0.762 63.895 63.200 -0.112 0.000 1.027 281 S HN 0.504 nan 8.310 nan 0.000 0.500 282 I N 2.544 122.963 120.570 -0.253 0.000 2.447 282 I HA 0.350 4.519 4.170 -0.001 0.000 0.287 282 I C -0.574 175.310 176.117 -0.389 0.000 1.023 282 I CA -0.250 60.862 61.300 -0.313 0.000 1.083 282 I CB 1.682 39.416 38.000 -0.443 0.000 1.245 282 I HN 0.574 nan 8.210 nan 0.000 0.434 283 E N 7.869 127.832 120.200 -0.395 0.000 2.279 283 E HA 0.514 4.864 4.350 -0.001 0.000 0.252 283 E C -1.136 175.260 176.600 -0.340 0.000 0.894 283 E CA -0.413 55.582 56.400 -0.675 0.000 0.785 283 E CB 2.468 31.527 29.700 -1.069 0.000 1.237 283 E HN 0.450 nan 8.360 nan 0.000 0.418 284 I N 2.064 122.609 120.570 -0.041 0.000 2.433 284 I HA 0.305 4.475 4.170 -0.001 0.000 0.292 284 I C -0.325 175.960 176.117 0.279 0.000 1.001 284 I CA -0.965 60.405 61.300 0.118 0.000 1.119 284 I CB 1.565 39.666 38.000 0.168 0.000 1.289 284 I HN 0.281 nan 8.210 nan 0.000 0.438 285 D N 3.855 124.375 120.400 0.200 0.000 2.177 285 D HA 0.117 4.757 4.640 -0.001 0.000 0.247 285 D C 0.430 176.811 176.300 0.135 0.000 1.063 285 D CA 0.043 54.167 54.000 0.206 0.000 0.867 285 D CB 1.754 42.647 40.800 0.155 0.000 1.168 285 D HN 0.591 nan 8.370 nan 0.000 0.445 286 S N 1.214 116.986 115.700 0.121 0.000 3.550 286 S HA -0.214 4.255 4.470 -0.001 0.000 0.372 286 S C 0.971 175.614 174.600 0.071 0.000 0.966 286 S CA -0.020 58.226 58.200 0.076 0.000 1.229 286 S CB -0.958 62.269 63.200 0.043 0.000 0.917 286 S HN 0.476 nan 8.310 nan 0.000 0.496 287 L N 1.224 122.508 121.223 0.101 0.000 2.027 287 L HA 0.330 4.669 4.340 -0.001 0.000 0.206 287 L C 0.428 177.317 176.870 0.031 0.000 1.074 287 L CA 2.049 56.911 54.840 0.037 0.000 0.745 287 L CB -0.058 41.993 42.059 -0.015 0.000 0.898 287 L HN 0.754 nan 8.230 nan 0.000 0.433 288 Y N -0.174 120.049 120.300 -0.128 0.000 2.358 288 Y HA 0.291 4.841 4.550 -0.001 0.000 0.324 288 Y C -0.127 175.769 175.900 -0.007 0.000 1.123 288 Y CA -1.348 56.681 58.100 -0.118 0.000 1.067 288 Y CB 0.802 39.093 38.460 -0.281 0.000 1.230 288 Y HN 0.329 nan 8.280 nan 0.000 0.429 289 E N 3.820 123.786 120.200 -0.390 0.000 2.360 289 E HA -0.267 4.083 4.350 -0.001 0.000 0.238 289 E C 1.004 177.555 176.600 -0.082 0.000 1.186 289 E CA 1.044 57.284 56.400 -0.267 0.000 0.719 289 E CB -1.310 28.223 29.700 -0.277 0.000 1.236 289 E HN 1.309 nan 8.360 nan 0.000 0.386 290 G N -0.173 108.600 108.800 -0.045 0.000 2.153 290 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.252 290 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.252 290 G C 0.272 175.188 174.900 0.027 0.000 0.994 290 G CA 0.497 45.594 45.100 -0.004 0.000 0.698 290 G HN 0.450 nan 8.290 nan 0.000 0.521 291 I N 1.110 121.721 120.570 0.069 0.000 2.331 291 I HA 0.296 4.465 4.170 -0.001 0.000 0.292 291 I C -0.337 175.887 176.117 0.178 0.000 0.998 291 I CA -0.890 60.457 61.300 0.078 0.000 1.267 291 I CB 1.004 39.034 38.000 0.050 0.000 1.386 291 I HN -0.107 nan 8.210 nan 0.000 0.476 292 D N 5.535 126.019 120.400 0.140 0.000 2.302 292 D HA 0.207 4.847 4.640 -0.001 0.000 0.248 292 D C -0.768 175.797 176.300 0.443 0.000 1.094 292 D CA 0.148 54.289 54.000 0.236 0.000 0.897 292 D CB 1.324 42.125 40.800 0.000 0.000 1.200 292 D HN 0.195 nan 8.370 nan 0.000 0.429 293 F N 3.566 123.758 119.950 0.402 0.000 2.359 293 F HA 0.257 4.784 4.527 -0.001 0.000 0.369 293 F C -1.541 174.542 175.800 0.471 0.000 1.084 293 F CA -0.964 57.292 58.000 0.428 0.000 1.096 293 F CB 0.119 39.345 39.000 0.376 0.000 1.335 293 F HN 0.108 nan 8.300 nan 0.000 0.457 294 Y N 3.823 124.050 120.300 -0.121 0.000 2.334 294 Y HA 0.598 5.148 4.550 -0.001 0.000 0.336 294 Y C 0.588 176.270 175.900 -0.362 0.000 0.960 294 Y CA -0.894 57.073 58.100 -0.221 0.000 1.164 294 Y CB 1.545 39.963 38.460 -0.071 0.000 1.155 294 Y HN 0.588 nan 8.280 nan 0.000 0.478 295 T N 1.032 115.367 114.554 -0.365 0.000 2.637 295 T HA 0.789 5.139 4.350 -0.001 0.000 0.303 295 T C -1.182 173.391 174.700 -0.212 0.000 1.288 295 T CA -0.223 61.690 62.100 -0.312 0.000 1.040 295 T CB 1.001 69.545 68.868 -0.540 0.000 1.644 295 T HN 0.606 nan 8.240 nan 0.000 0.480 296 S N -0.017 115.642 115.700 -0.067 0.000 2.615 296 S HA 0.801 5.270 4.470 -0.001 0.000 0.269 296 S C -1.659 173.063 174.600 0.204 0.000 1.161 296 S CA -0.813 57.397 58.200 0.016 0.000 0.817 296 S CB 1.306 64.513 63.200 0.013 0.000 1.131 296 S HN 1.007 nan 8.310 nan 0.000 0.467 297 I N 1.471 122.163 120.570 0.202 0.000 2.752 297 I HA 0.599 4.769 4.170 -0.001 0.000 0.295 297 I C -0.526 175.674 176.117 0.140 0.000 1.219 297 I CA -0.394 61.061 61.300 0.258 0.000 1.030 297 I CB 2.341 40.593 38.000 0.420 0.000 1.259 297 I HN 1.098 nan 8.210 nan 0.000 0.423 298 T N 2.669 117.294 114.554 0.117 0.000 2.902 298 T HA 0.353 4.702 4.350 -0.001 0.000 0.280 298 T C 0.997 175.763 174.700 0.110 0.000 0.992 298 T CA -0.542 61.609 62.100 0.085 0.000 1.015 298 T CB 1.742 70.649 68.868 0.066 0.000 1.044 298 T HN 0.813 nan 8.240 nan 0.000 0.520 299 R N 0.599 121.157 120.500 0.096 0.000 2.081 299 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 299 R C 2.430 178.832 176.300 0.170 0.000 1.131 299 R CA 1.469 57.658 56.100 0.149 0.000 0.960 299 R CB -0.999 29.359 30.300 0.096 0.000 0.856 299 R HN 0.826 nan 8.270 nan 0.000 0.436 300 A N 1.137 124.014 122.820 0.094 0.000 1.883 300 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 300 A C 2.181 179.782 177.584 0.027 0.000 1.186 300 A CA 1.689 53.759 52.037 0.055 0.000 0.624 300 A CB -0.554 18.465 19.000 0.033 0.000 0.822 300 A HN 0.333 nan 8.150 nan 0.000 0.444 301 R N -0.972 119.545 120.500 0.029 0.000 2.073 301 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 301 R C 1.816 178.072 176.300 -0.073 0.000 1.134 301 R CA 1.996 58.070 56.100 -0.043 0.000 0.952 301 R CB -1.009 29.268 30.300 -0.038 0.000 0.850 301 R HN 0.499 nan 8.270 nan 0.000 0.433 302 F N 1.535 121.422 119.950 -0.106 0.000 2.126 302 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 302 F C 1.681 177.406 175.800 -0.125 0.000 1.096 302 F CA 2.110 60.052 58.000 -0.096 0.000 1.255 302 F CB -0.273 38.728 39.000 0.003 0.000 0.997 302 F HN 0.174 nan 8.300 nan 0.000 0.479 303 E N -0.174 119.939 120.200 -0.145 0.000 2.077 303 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 303 E C 2.189 178.580 176.600 -0.348 0.000 0.989 303 E CA 1.360 57.633 56.400 -0.212 0.000 0.800 303 E CB -0.350 29.379 29.700 0.047 0.000 0.746 303 E HN 0.609 nan 8.360 nan 0.000 0.452 304 E N 0.959 121.017 120.200 -0.237 0.000 2.077 304 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 304 E C 2.089 178.504 176.600 -0.309 0.000 0.989 304 E CA 0.663 56.928 56.400 -0.225 0.000 0.800 304 E CB -0.008 29.603 29.700 -0.149 0.000 0.746 304 E HN 0.203 nan 8.360 nan 0.000 0.452 305 L N 0.409 121.413 121.223 -0.364 0.000 2.261 305 L HA -0.171 4.168 4.340 -0.001 0.000 0.216 305 L C 1.137 177.736 176.870 -0.451 0.000 1.114 305 L CA 1.185 55.806 54.840 -0.364 0.000 0.777 305 L CB -0.208 41.630 42.059 -0.368 0.000 0.910 305 L HN 0.162 nan 8.230 nan 0.000 0.440 306 N N -1.488 116.771 118.700 -0.736 0.000 2.177 306 N HA 0.195 4.934 4.740 -0.001 0.000 0.218 306 N C 1.557 176.459 175.510 -1.014 0.000 1.182 306 N CA 0.479 52.920 53.050 -1.015 0.000 0.882 306 N CB 0.479 37.860 38.487 -1.844 0.000 1.052 306 N HN 0.106 nan 8.380 nan 0.000 0.519 307 A N 1.948 124.399 122.820 -0.615 0.000 1.896 307 A HA -0.319 4.000 4.320 -0.001 0.000 0.220 307 A C 1.904 179.367 177.584 -0.203 0.000 1.206 307 A CA 2.323 54.160 52.037 -0.332 0.000 0.647 307 A CB -0.646 18.239 19.000 -0.193 0.000 0.828 307 A HN 0.531 nan 8.150 nan 0.000 0.455 308 D N 0.107 120.399 120.400 -0.180 0.000 2.117 308 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 308 D C 1.977 178.244 176.300 -0.054 0.000 0.987 308 D CA 1.494 55.440 54.000 -0.090 0.000 0.829 308 D CB -0.736 40.018 40.800 -0.076 0.000 0.961 308 D HN 0.516 nan 8.370 nan 0.000 0.460 309 L N -0.733 120.434 121.223 -0.094 0.000 2.056 309 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 309 L C 2.775 179.738 176.870 0.155 0.000 1.078 309 L CA 0.841 55.705 54.840 0.040 0.000 0.749 309 L CB -0.471 41.663 42.059 0.126 0.000 0.901 309 L HN -0.097 nan 8.230 nan 0.000 0.433 310 F N 0.395 120.273 119.950 -0.121 0.000 2.075 310 F HA -0.186 4.340 4.527 -0.001 0.000 0.297 310 F C 2.822 178.571 175.800 -0.084 0.000 1.113 310 F CA 1.306 59.213 58.000 -0.155 0.000 1.218 310 F CB -1.077 37.783 39.000 -0.233 0.000 0.984 310 F HN 0.009 nan 8.300 nan 0.000 0.472 311 R N 0.312 120.895 120.500 0.139 0.000 2.127 311 R HA -0.114 4.225 4.340 -0.001 0.000 0.238 311 R C 2.358 178.689 176.300 0.053 0.000 1.134 311 R CA 1.311 57.454 56.100 0.071 0.000 0.975 311 R CB -0.794 29.531 30.300 0.042 0.000 0.865 311 R HN 0.341 nan 8.270 nan 0.000 0.447 312 G N -0.646 108.184 108.800 0.050 0.000 2.498 312 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.219 312 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.219 312 G C 1.321 176.249 174.900 0.046 0.000 1.119 312 G CA 1.087 46.214 45.100 0.044 0.000 0.766 312 G HN 0.548 nan 8.290 nan 0.000 0.552 313 T N -0.690 113.863 114.554 -0.001 0.000 3.007 313 T HA 0.083 4.432 4.350 -0.001 0.000 0.270 313 T C 2.244 177.070 174.700 0.210 0.000 1.107 313 T CA 0.508 62.565 62.100 -0.073 0.000 1.118 313 T CB -0.166 68.545 68.868 -0.262 0.000 0.889 313 T HN 0.234 nan 8.240 nan 0.000 0.506 314 L N 0.516 121.782 121.223 0.072 0.000 2.313 314 L HA 0.040 4.379 4.340 -0.001 0.000 0.214 314 L C 2.483 179.291 176.870 -0.102 0.000 1.119 314 L CA 0.811 55.587 54.840 -0.107 0.000 0.809 314 L CB -0.483 41.464 42.059 -0.187 0.000 0.933 314 L HN 0.166 nan 8.230 nan 0.000 0.449 315 D N 0.576 120.990 120.400 0.024 0.000 2.084 315 D HA -0.127 4.513 4.640 -0.001 0.000 0.194 315 D C -0.405 175.924 176.300 0.050 0.000 0.990 315 D CA 1.421 55.443 54.000 0.038 0.000 0.826 315 D CB -1.322 39.514 40.800 0.059 0.000 0.971 315 D HN 0.229 nan 8.370 nan 0.000 0.453 316 P HA -0.058 nan 4.420 nan 0.000 0.220 316 P C 1.685 179.000 177.300 0.026 0.000 1.148 316 P CA 0.508 63.644 63.100 0.060 0.000 0.803 316 P CB 0.211 31.949 31.700 0.064 0.000 0.782 317 V N 0.239 120.179 119.914 0.044 0.000 2.307 317 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 317 V C 2.224 178.312 176.094 -0.010 0.000 1.045 317 V CA 1.823 64.129 62.300 0.010 0.000 1.024 317 V CB -1.098 30.642 31.823 -0.137 0.000 0.651 317 V HN 0.195 nan 8.190 nan 0.000 0.449 318 E N 0.029 120.194 120.200 -0.059 0.000 2.110 318 E HA -0.268 4.082 4.350 -0.001 0.000 0.193 318 E C 2.256 178.903 176.600 0.078 0.000 0.988 318 E CA 1.292 57.742 56.400 0.083 0.000 0.804 318 E CB -0.153 29.611 29.700 0.106 0.000 0.745 318 E HN 0.518 nan 8.360 nan 0.000 0.458 319 K N 0.885 121.313 120.400 0.047 0.000 2.057 319 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 319 K C 2.186 178.812 176.600 0.044 0.000 1.049 319 K CA 1.118 57.430 56.287 0.040 0.000 0.931 319 K CB -0.098 32.417 32.500 0.024 0.000 0.714 319 K HN 0.072 nan 8.250 nan 0.000 0.440 320 A N 1.393 124.239 122.820 0.044 0.000 1.883 320 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 320 A C 2.134 179.766 177.584 0.080 0.000 1.186 320 A CA 1.481 53.549 52.037 0.052 0.000 0.624 320 A CB -0.737 18.294 19.000 0.052 0.000 0.822 320 A HN 0.322 nan 8.150 nan 0.000 0.444 321 L N -1.197 120.094 121.223 0.112 0.000 2.042 321 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 321 L C 2.811 179.736 176.870 0.091 0.000 1.076 321 L CA 1.933 56.850 54.840 0.128 0.000 0.749 321 L CB -0.466 41.695 42.059 0.169 0.000 0.893 321 L HN 0.484 nan 8.230 nan 0.000 0.432 322 R N 0.254 120.801 120.500 0.078 0.000 2.070 322 R HA -0.191 4.148 4.340 -0.001 0.000 0.233 322 R C 1.890 178.219 176.300 0.049 0.000 1.137 322 R CA 2.086 58.221 56.100 0.058 0.000 0.945 322 R CB -0.174 30.157 30.300 0.052 0.000 0.845 322 R HN 0.279 nan 8.270 nan 0.000 0.430 323 D N 0.016 120.444 120.400 0.046 0.000 2.218 323 D HA -0.108 4.532 4.640 -0.001 0.000 0.204 323 D C 1.391 177.716 176.300 0.043 0.000 0.976 323 D CA 1.435 55.458 54.000 0.039 0.000 0.853 323 D CB -0.091 40.729 40.800 0.033 0.000 0.939 323 D HN 0.435 nan 8.370 nan 0.000 0.481 324 A N 0.197 123.049 122.820 0.053 0.000 2.208 324 A HA -0.015 4.304 4.320 -0.001 0.000 0.209 324 A C 0.514 178.130 177.584 0.052 0.000 1.161 324 A CA 0.137 52.208 52.037 0.056 0.000 0.782 324 A CB -0.010 19.032 19.000 0.070 0.000 0.816 324 A HN -0.062 nan 8.150 nan 0.000 0.477 325 K N -1.149 119.281 120.400 0.050 0.000 3.150 325 K HA -0.157 4.163 4.320 -0.001 0.000 0.267 325 K C -0.813 175.817 176.600 0.049 0.000 1.028 325 K CA 0.808 57.121 56.287 0.044 0.000 0.753 325 K CB -2.395 30.127 32.500 0.035 0.000 1.288 325 K HN 0.568 nan 8.250 nan 0.000 0.473 326 L N -0.356 120.905 121.223 0.063 0.000 2.388 326 L HA 0.407 4.746 4.340 -0.001 0.000 0.264 326 L C 0.258 177.175 176.870 0.079 0.000 0.998 326 L CA -1.132 53.751 54.840 0.072 0.000 0.817 326 L CB 2.135 44.249 42.059 0.091 0.000 1.338 326 L HN 0.034 nan 8.230 nan 0.000 0.414 327 D N 0.313 120.753 120.400 0.067 0.000 2.340 327 D HA 0.215 4.855 4.640 -0.001 0.000 0.251 327 D C 0.847 177.200 176.300 0.089 0.000 1.080 327 D CA -0.387 53.643 54.000 0.050 0.000 0.971 327 D CB 1.360 42.172 40.800 0.020 0.000 1.137 327 D HN 0.395 nan 8.370 nan 0.000 0.475 328 K N 0.011 120.440 120.400 0.048 0.000 2.059 328 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 328 K C 1.975 178.712 176.600 0.227 0.000 1.050 328 K CA 1.768 58.130 56.287 0.125 0.000 0.927 328 K CB -0.342 32.043 32.500 -0.191 0.000 0.714 328 K HN 0.513 nan 8.250 nan 0.000 0.447 329 S N 1.190 116.949 115.700 0.097 0.000 2.465 329 S HA -0.202 4.268 4.470 -0.001 0.000 0.241 329 S C 1.714 176.357 174.600 0.073 0.000 1.000 329 S CA 1.090 59.334 58.200 0.074 0.000 0.964 329 S CB -0.268 62.947 63.200 0.025 0.000 0.763 329 S HN 0.348 nan 8.310 nan 0.000 0.512 330 Q N 0.078 119.934 119.800 0.093 0.000 2.451 330 Q HA 0.249 4.588 4.340 -0.001 0.000 0.206 330 Q C -0.293 175.766 176.000 0.098 0.000 0.947 330 Q CA 0.067 55.920 55.803 0.083 0.000 0.937 330 Q CB 0.068 28.852 28.738 0.076 0.000 1.025 330 Q HN 0.500 nan 8.270 nan 0.000 0.511 331 I N 0.926 121.569 120.570 0.121 0.000 2.379 331 I HA -0.015 4.154 4.170 -0.001 0.000 0.290 331 I C 1.099 177.235 176.117 0.032 0.000 1.063 331 I CA 0.415 61.767 61.300 0.086 0.000 1.351 331 I CB 0.530 38.577 38.000 0.079 0.000 1.410 331 I HN 0.161 nan 8.210 nan 0.000 0.505 332 H N 4.966 124.017 119.070 -0.032 0.000 2.403 332 H HA 0.024 4.580 4.556 -0.001 0.000 0.298 332 H C -0.411 174.865 175.328 -0.087 0.000 1.059 332 H CA 1.143 57.162 56.048 -0.048 0.000 1.363 332 H CB 0.586 30.326 29.762 -0.037 0.000 1.410 332 H HN 0.646 nan 8.280 nan 0.000 0.528 333 D N -0.770 119.661 120.400 0.050 0.000 2.857 333 D HA 0.334 4.974 4.640 -0.001 0.000 0.227 333 D C -1.159 175.049 176.300 -0.153 0.000 1.192 333 D CA -0.422 53.545 54.000 -0.055 0.000 0.857 333 D CB 2.589 43.382 40.800 -0.011 0.000 1.645 333 D HN 0.070 nan 8.370 nan 0.000 0.482 334 I N 1.719 122.149 120.570 -0.234 0.000 2.382 334 I HA 0.373 4.543 4.170 -0.001 0.000 0.286 334 I C -0.841 175.148 176.117 -0.214 0.000 1.002 334 I CA -0.965 60.178 61.300 -0.262 0.000 1.135 334 I CB 1.571 39.331 38.000 -0.401 0.000 1.288 334 I HN 0.050 nan 8.210 nan 0.000 0.448 335 V N 7.229 127.062 119.914 -0.136 0.000 2.370 335 V HA 0.382 4.502 4.120 -0.001 0.000 0.283 335 V C 0.181 176.281 176.094 0.011 0.000 1.023 335 V CA -0.617 61.598 62.300 -0.142 0.000 0.857 335 V CB 1.746 33.513 31.823 -0.093 0.000 0.985 335 V HN 0.494 nan 8.190 nan 0.000 0.443 336 L N 5.668 126.901 121.223 0.017 0.000 2.290 336 L HA 0.612 4.951 4.340 -0.001 0.000 0.284 336 L C -0.462 176.501 176.870 0.155 0.000 1.078 336 L CA -0.241 54.673 54.840 0.124 0.000 0.815 336 L CB 1.434 43.538 42.059 0.074 0.000 1.162 336 L HN 0.386 nan 8.230 nan 0.000 0.435 337 V N 1.377 121.404 119.914 0.189 0.000 3.007 337 V HA 0.884 5.003 4.120 -0.001 0.000 0.311 337 V C 0.106 176.286 176.094 0.144 0.000 1.120 337 V CA -0.509 61.875 62.300 0.140 0.000 0.980 337 V CB 1.878 33.765 31.823 0.107 0.000 1.033 337 V HN 0.981 nan 8.190 nan 0.000 0.429 338 G N 1.963 110.826 108.800 0.105 0.000 2.895 338 G HA2 0.192 4.152 3.960 -0.001 0.000 0.686 338 G HA3 0.192 4.152 3.960 -0.001 0.000 0.686 338 G C 0.704 175.662 174.900 0.098 0.000 1.108 338 G CA -0.049 45.113 45.100 0.103 0.000 0.761 338 G HN 1.529 nan 8.290 nan 0.000 0.611 339 G N 0.365 109.204 108.800 0.065 0.000 2.450 339 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.220 339 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.220 339 G C 2.044 176.999 174.900 0.092 0.000 1.130 339 G CA 2.007 47.132 45.100 0.041 0.000 0.760 339 G HN 1.369 nan 8.290 nan 0.000 0.557 340 S N 0.402 116.193 115.700 0.152 0.000 2.447 340 S HA -0.116 4.353 4.470 -0.001 0.000 0.233 340 S C 2.529 177.230 174.600 0.169 0.000 1.006 340 S CA 1.606 59.942 58.200 0.226 0.000 0.957 340 S CB -0.358 63.049 63.200 0.346 0.000 0.773 340 S HN 0.722 nan 8.310 nan 0.000 0.507 341 T N 0.087 114.740 114.554 0.166 0.000 3.163 341 T HA 0.089 4.439 4.350 -0.001 0.000 0.260 341 T C 1.350 176.083 174.700 0.054 0.000 1.156 341 T CA 0.354 62.544 62.100 0.149 0.000 1.072 341 T CB -0.246 68.756 68.868 0.224 0.000 0.937 341 T HN 0.305 nan 8.240 nan 0.000 0.528 342 R N 0.286 120.814 120.500 0.047 0.000 2.275 342 R HA 0.316 4.655 4.340 -0.001 0.000 0.199 342 R C 0.371 176.665 176.300 -0.010 0.000 0.989 342 R CA 0.102 56.211 56.100 0.015 0.000 1.016 342 R CB -0.263 30.046 30.300 0.014 0.000 0.918 342 R HN 0.458 nan 8.270 nan 0.000 0.473 343 I N 2.672 123.228 120.570 -0.023 0.000 2.587 343 I HA -0.005 4.165 4.170 -0.001 0.000 0.284 343 I C -1.523 174.529 176.117 -0.109 0.000 1.134 343 I CA -1.569 59.693 61.300 -0.063 0.000 1.410 343 I CB 0.965 38.874 38.000 -0.152 0.000 1.392 343 I HN -0.187 nan 8.210 nan 0.000 0.545 344 P HA -0.217 nan 4.420 nan 0.000 0.216 344 P C 1.498 178.742 177.300 -0.093 0.000 1.153 344 P CA 1.142 64.207 63.100 -0.059 0.000 0.858 344 P CB 0.203 31.891 31.700 -0.020 0.000 0.789 345 K N -0.368 119.959 120.400 -0.121 0.000 2.147 345 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 345 K C 1.907 178.360 176.600 -0.246 0.000 1.049 345 K CA 1.216 57.419 56.287 -0.140 0.000 0.936 345 K CB -0.990 31.470 32.500 -0.068 0.000 0.722 345 K HN -0.012 nan 8.250 nan 0.000 0.446 346 I N 0.998 121.327 120.570 -0.402 0.000 2.252 346 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 346 I C 2.099 178.074 176.117 -0.238 0.000 1.102 346 I CA 1.425 62.513 61.300 -0.353 0.000 1.385 346 I CB -0.921 36.873 38.000 -0.342 0.000 1.064 346 I HN 0.371 nan 8.210 nan 0.000 0.414 347 Q N 0.428 120.116 119.800 -0.187 0.000 2.124 347 Q HA -0.241 4.098 4.340 -0.001 0.000 0.202 347 Q C 2.250 178.182 176.000 -0.113 0.000 0.977 347 Q CA 1.512 57.224 55.803 -0.153 0.000 0.850 347 Q CB -0.122 28.555 28.738 -0.102 0.000 0.901 347 Q HN 0.425 nan 8.270 nan 0.000 0.429 348 K N 1.022 121.369 120.400 -0.089 0.000 2.002 348 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 348 K C 2.051 178.633 176.600 -0.031 0.000 1.048 348 K CA 0.979 57.237 56.287 -0.047 0.000 0.930 348 K CB -0.111 32.369 32.500 -0.035 0.000 0.714 348 K HN 0.116 nan 8.250 nan 0.000 0.438 349 L N 0.845 122.039 121.223 -0.049 0.000 1.990 349 L HA -0.244 4.096 4.340 -0.001 0.000 0.213 349 L C 2.562 179.442 176.870 0.017 0.000 1.072 349 L CA 0.901 55.734 54.840 -0.012 0.000 0.755 349 L CB -0.492 41.550 42.059 -0.030 0.000 0.889 349 L HN 0.282 nan 8.230 nan 0.000 0.432 350 L N -0.441 120.737 121.223 -0.075 0.000 2.046 350 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 350 L C 2.553 179.529 176.870 0.176 0.000 1.077 350 L CA 1.760 56.579 54.840 -0.036 0.000 0.747 350 L CB -0.581 41.252 42.059 -0.377 0.000 0.896 350 L HN 0.267 nan 8.230 nan 0.000 0.432 351 Q N -0.943 118.898 119.800 0.068 0.000 2.084 351 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 351 Q C 1.778 177.854 176.000 0.126 0.000 0.978 351 Q CA 1.970 57.832 55.803 0.098 0.000 0.844 351 Q CB -0.008 28.740 28.738 0.017 0.000 0.898 351 Q HN 0.520 nan 8.270 nan 0.000 0.426 352 D N -0.222 120.229 120.400 0.086 0.000 2.123 352 D HA -0.174 4.465 4.640 -0.001 0.000 0.196 352 D C 1.467 177.805 176.300 0.064 0.000 0.992 352 D CA 0.903 54.939 54.000 0.060 0.000 0.833 352 D CB -0.372 40.456 40.800 0.045 0.000 0.954 352 D HN 0.267 nan 8.370 nan 0.000 0.455 353 F N 0.155 120.081 119.950 -0.039 0.000 2.161 353 F HA -0.157 4.370 4.527 -0.001 0.000 0.300 353 F C 1.475 177.132 175.800 -0.239 0.000 1.089 353 F CA 1.113 59.028 58.000 -0.143 0.000 1.282 353 F CB -0.184 38.709 39.000 -0.179 0.000 1.010 353 F HN -0.157 nan 8.300 nan 0.000 0.485 354 F N 1.536 121.527 119.950 0.068 0.000 2.663 354 F HA 0.183 4.709 4.527 -0.001 0.000 0.299 354 F C 0.576 176.335 175.800 -0.069 0.000 1.143 354 F CA -0.165 57.824 58.000 -0.018 0.000 1.387 354 F CB -0.950 38.087 39.000 0.063 0.000 1.019 354 F HN -0.033 nan 8.300 nan 0.000 0.523 355 N N 0.830 119.535 118.700 0.009 0.000 2.727 355 N HA -0.219 4.520 4.740 -0.001 0.000 0.249 355 N C 1.289 176.810 175.510 0.019 0.000 1.048 355 N CA 1.070 54.112 53.050 -0.013 0.000 0.714 355 N CB -1.414 37.042 38.487 -0.051 0.000 0.959 355 N HN 0.633 nan 8.380 nan 0.000 0.544 356 G N -0.914 107.909 108.800 0.040 0.000 2.176 356 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.253 356 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.253 356 G C 0.064 174.974 174.900 0.016 0.000 0.979 356 G CA 0.651 45.764 45.100 0.021 0.000 0.641 356 G HN 0.702 nan 8.290 nan 0.000 0.530 357 K N 1.086 121.510 120.400 0.040 0.000 2.489 357 K HA 0.231 4.551 4.320 -0.001 0.000 0.278 357 K C 0.397 176.970 176.600 -0.045 0.000 1.000 357 K CA -0.056 56.225 56.287 -0.009 0.000 1.012 357 K CB 0.321 32.812 32.500 -0.015 0.000 0.903 357 K HN 0.178 nan 8.250 nan 0.000 0.485 358 E N 3.254 123.413 120.200 -0.068 0.000 2.383 358 E HA 0.091 4.441 4.350 -0.001 0.000 0.264 358 E C -0.235 176.295 176.600 -0.117 0.000 1.050 358 E CA -0.093 56.262 56.400 -0.076 0.000 0.896 358 E CB 0.656 30.317 29.700 -0.065 0.000 0.982 358 E HN 0.441 nan 8.360 nan 0.000 0.424 359 L N 2.173 123.328 121.223 -0.113 0.000 2.322 359 L HA 0.323 4.663 4.340 -0.001 0.000 0.279 359 L C 0.682 177.456 176.870 -0.160 0.000 1.036 359 L CA -0.543 54.208 54.840 -0.148 0.000 0.807 359 L CB 0.862 42.845 42.059 -0.127 0.000 1.226 359 L HN 0.188 nan 8.230 nan 0.000 0.433 360 N N 3.673 122.220 118.700 -0.255 0.000 2.402 360 N HA 0.083 4.822 4.740 -0.001 0.000 0.252 360 N C 0.055 175.424 175.510 -0.235 0.000 1.118 360 N CA -0.021 52.784 53.050 -0.408 0.000 0.945 360 N CB 0.705 38.637 38.487 -0.925 0.000 1.147 360 N HN 0.628 nan 8.380 nan 0.000 0.495 361 K N -0.467 119.918 120.400 -0.026 0.000 2.609 361 K HA 0.094 4.413 4.320 -0.001 0.000 0.195 361 K C 0.748 177.421 176.600 0.121 0.000 1.144 361 K CA -0.266 56.065 56.287 0.073 0.000 1.084 361 K CB 0.097 32.603 32.500 0.011 0.000 0.877 361 K HN 0.233 nan 8.250 nan 0.000 0.540 362 S N 0.808 116.618 115.700 0.183 0.000 2.423 362 S HA 0.045 4.515 4.470 -0.001 0.000 0.231 362 S C 1.000 175.625 174.600 0.041 0.000 1.014 362 S CA 0.153 58.418 58.200 0.107 0.000 0.965 362 S CB -0.567 62.704 63.200 0.118 0.000 0.785 362 S HN 0.318 nan 8.310 nan 0.000 0.495 363 I N 2.942 123.520 120.570 0.012 0.000 2.342 363 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 363 I C -0.320 175.786 176.117 -0.018 0.000 1.010 363 I CA -0.737 60.480 61.300 -0.140 0.000 1.308 363 I CB 0.462 38.142 38.000 -0.534 0.000 1.400 363 I HN 0.010 nan 8.210 nan 0.000 0.488 364 N N 8.616 127.313 118.700 -0.004 0.000 2.315 364 N HA -0.061 4.678 4.740 -0.001 0.000 0.270 364 N C -1.631 173.893 175.510 0.023 0.000 1.329 364 N CA -0.791 52.267 53.050 0.013 0.000 0.860 364 N CB 0.527 39.019 38.487 0.007 0.000 1.095 364 N HN 0.347 nan 8.380 nan 0.000 0.487 365 P HA -0.167 nan 4.420 nan 0.000 0.217 365 P C 0.522 177.852 177.300 0.051 0.000 1.151 365 P CA 1.252 64.392 63.100 0.067 0.000 0.849 365 P CB 0.162 31.911 31.700 0.081 0.000 0.787 366 D N -1.126 119.289 120.400 0.025 0.000 2.363 366 D HA -0.094 4.545 4.640 -0.001 0.000 0.226 366 D C 1.064 177.372 176.300 0.014 0.000 1.020 366 D CA 0.672 54.678 54.000 0.010 0.000 0.892 366 D CB -0.584 40.190 40.800 -0.044 0.000 0.900 366 D HN 0.292 nan 8.370 nan 0.000 0.531 367 E N -0.519 119.697 120.200 0.026 0.000 2.541 367 E HA 0.293 4.642 4.350 -0.001 0.000 0.219 367 E C 1.813 178.455 176.600 0.070 0.000 0.922 367 E CA 0.235 56.663 56.400 0.045 0.000 1.095 367 E CB 0.561 30.293 29.700 0.053 0.000 1.112 367 E HN 0.223 nan 8.360 nan 0.000 0.516 368 A N 1.201 124.041 122.820 0.033 0.000 1.917 368 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 368 A C 2.366 179.974 177.584 0.039 0.000 1.182 368 A CA 1.388 53.421 52.037 -0.006 0.000 0.633 368 A CB -0.665 18.351 19.000 0.026 0.000 0.819 368 A HN 0.109 nan 8.150 nan 0.000 0.448 369 V N -0.346 119.591 119.914 0.039 0.000 2.307 369 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 369 V C 3.060 179.174 176.094 0.032 0.000 1.045 369 V CA 1.976 64.287 62.300 0.019 0.000 1.024 369 V CB -1.267 30.553 31.823 -0.004 0.000 0.651 369 V HN 0.626 nan 8.190 nan 0.000 0.449 370 A N -1.122 121.725 122.820 0.045 0.000 1.933 370 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 370 A C 2.158 179.785 177.584 0.072 0.000 1.175 370 A CA 1.974 54.034 52.037 0.038 0.000 0.628 370 A CB -0.775 18.241 19.000 0.027 0.000 0.814 370 A HN 0.606 nan 8.150 nan 0.000 0.444 371 Y N 0.803 121.079 120.300 -0.039 0.000 2.097 371 Y HA -0.143 4.407 4.550 -0.001 0.000 0.282 371 Y C 2.541 178.415 175.900 -0.043 0.000 1.152 371 Y CA 1.608 59.684 58.100 -0.041 0.000 1.136 371 Y CB -0.861 37.555 38.460 -0.073 0.000 0.975 371 Y HN 0.235 nan 8.280 nan 0.000 0.498 372 G N -0.700 108.235 108.800 0.226 0.000 2.418 372 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 372 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 372 G C 1.839 176.749 174.900 0.017 0.000 1.158 372 G CA 0.962 46.125 45.100 0.106 0.000 0.771 372 G HN 0.606 nan 8.290 nan 0.000 0.545 373 A N 1.207 124.029 122.820 0.002 0.000 1.902 373 A HA 0.240 4.559 4.320 -0.001 0.000 0.217 373 A C 2.806 180.370 177.584 -0.033 0.000 1.181 373 A CA 2.264 54.283 52.037 -0.030 0.000 0.623 373 A CB -0.755 18.229 19.000 -0.028 0.000 0.818 373 A HN 0.766 nan 8.150 nan 0.000 0.443 374 A N -0.593 122.213 122.820 -0.022 0.000 1.902 374 A HA 0.010 4.329 4.320 -0.001 0.000 0.217 374 A C 2.228 179.776 177.584 -0.060 0.000 1.181 374 A CA 1.759 53.782 52.037 -0.024 0.000 0.623 374 A CB -0.905 18.076 19.000 -0.032 0.000 0.818 374 A HN 0.387 nan 8.150 nan 0.000 0.443 375 V N -0.278 119.567 119.914 -0.115 0.000 2.295 375 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 375 V C 2.743 178.676 176.094 -0.269 0.000 1.049 375 V CA 2.356 64.462 62.300 -0.323 0.000 1.024 375 V CB -0.729 30.961 31.823 -0.221 0.000 0.648 375 V HN 0.664 nan 8.190 nan 0.000 0.447 376 Q N 0.283 119.999 119.800 -0.141 0.000 2.119 376 Q HA -0.081 4.258 4.340 -0.001 0.000 0.201 376 Q C 2.142 178.089 176.000 -0.089 0.000 0.972 376 Q CA 1.938 57.677 55.803 -0.107 0.000 0.847 376 Q CB -0.608 28.082 28.738 -0.081 0.000 0.903 376 Q HN 0.605 nan 8.270 nan 0.000 0.433 377 A N 0.155 122.932 122.820 -0.072 0.000 1.902 377 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 377 A C 2.265 179.826 177.584 -0.040 0.000 1.181 377 A CA 1.883 53.894 52.037 -0.043 0.000 0.623 377 A CB -1.141 17.845 19.000 -0.023 0.000 0.818 377 A HN 0.484 nan 8.150 nan 0.000 0.443 378 A N 0.045 122.830 122.820 -0.059 0.000 1.877 378 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 378 A C 2.121 179.668 177.584 -0.062 0.000 1.186 378 A CA 1.542 53.560 52.037 -0.031 0.000 0.620 378 A CB -0.651 18.330 19.000 -0.031 0.000 0.822 378 A HN 0.500 nan 8.150 nan 0.000 0.443 379 I N -0.299 120.198 120.570 -0.121 0.000 2.208 379 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 379 I C 1.896 177.986 176.117 -0.045 0.000 1.097 379 I CA 1.236 62.484 61.300 -0.088 0.000 1.363 379 I CB -0.292 37.649 38.000 -0.099 0.000 1.051 379 I HN 0.267 nan 8.210 nan 0.000 0.413 380 L N -0.324 120.874 121.223 -0.040 0.000 2.599 380 L HA 0.040 4.379 4.340 -0.001 0.000 0.230 380 L C 1.179 178.040 176.870 -0.015 0.000 1.141 380 L CA -0.080 54.745 54.840 -0.024 0.000 0.877 380 L CB -0.397 41.647 42.059 -0.025 0.000 1.009 380 L HN 0.096 nan 8.230 nan 0.000 0.447 381 S N 0.000 115.693 115.700 -0.012 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 381 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 381 S CB 0.000 63.202 63.200 0.004 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517